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 3i44_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNKRKFYIN GLWDDPSTPH DLYVIDPSTE EACAVISLGS TRDADKAINA DATA SEQUENCE AKKAFQTWKT TSPHERLGFV EKILEIYEKR SSDMAKTISM EMGAPIDMAL DATA SEQUENCE NAQTATGSSH IRNFIKAYKE FSFQEALIEG NEQAILHYDA IGVVGLITPW DATA SEQUENCE NWPMNQVTLK VIPALLAGCT MVLKPSEIAP LSAMLFAEIL DEAALPSGVF DATA SEQUENCE NLINGDGANV GSYLSAHPDL EMISFTGSTR AGKDISKNAS NTLKRVCLEL DATA SEQUENCE GGKGANIIFA DADIDALQRG VRHCFYNSGQ SCNAPTRMLV EQAIYDKAIK DATA SEQUENCE TAKDIAEKTQ VGPGHQTGNH IGPVVSKEQY DKIQDLIQSG IDEGATLVTG DATA SEQUENCE GTGLPMGMER GYYVRPTVFA DVKPHMRIFR EEIFGPVLSL LPFNTEDEAV DATA SEQUENCE TLANDTEYGL TNYIQSQDRS KCRRIAAQVR SGMVEVNGHE LPGGSYFGGV DATA SEQUENCE KFSGRAREGG LWGIKEFLDT KAISYW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 L N 3.876 125.097 121.223 -0.004 0.000 2.367 2 L HA 0.307 4.647 4.340 0.000 0.000 0.275 2 L C 0.258 177.131 176.870 0.005 0.000 1.129 2 L CA -0.347 54.488 54.840 -0.009 0.000 0.839 2 L CB 0.480 42.529 42.059 -0.016 0.000 1.133 2 L HN 0.637 nan 8.230 nan 0.000 0.453 3 N N 4.199 122.890 118.700 -0.014 0.000 2.415 3 N HA 0.108 4.848 4.740 0.000 0.000 0.246 3 N C -0.543 174.939 175.510 -0.046 0.000 1.078 3 N CA -0.036 53.005 53.050 -0.015 0.000 0.942 3 N CB 0.568 39.041 38.487 -0.023 0.000 1.140 3 N HN 0.397 nan 8.380 nan 0.000 0.501 4 K N 3.700 124.083 120.400 -0.028 0.000 3.239 4 K HA 0.218 4.538 4.320 0.000 0.000 0.204 4 K C 0.545 177.143 176.600 -0.004 0.000 1.126 4 K CA -0.160 56.102 56.287 -0.042 0.000 0.948 4 K CB 0.552 33.043 32.500 -0.015 0.000 0.818 4 K HN 0.491 nan 8.250 nan 0.000 0.480 5 R N 0.386 120.864 120.500 -0.036 0.000 2.276 5 R HA 0.102 4.442 4.340 0.000 0.000 0.196 5 R C 0.305 176.505 176.300 -0.166 0.000 0.961 5 R CA 0.457 56.513 56.100 -0.074 0.000 1.024 5 R CB 0.397 30.642 30.300 -0.091 0.000 0.940 5 R HN 0.038 nan 8.270 nan 0.000 0.480 6 K N 0.492 120.866 120.400 -0.043 0.000 2.098 6 K HA 0.236 4.556 4.320 0.000 0.000 0.257 6 K C -0.632 176.165 176.600 0.329 0.000 0.999 6 K CA -0.333 55.973 56.287 0.033 0.000 0.924 6 K CB 0.699 33.342 32.500 0.237 0.000 1.028 6 K HN -0.247 nan 8.250 nan 0.000 0.466 7 F N 0.514 120.679 119.950 0.359 0.000 2.523 7 F HA 0.242 4.770 4.527 0.000 0.000 0.329 7 F C -0.212 175.623 175.800 0.059 0.000 1.061 7 F CA -1.223 56.923 58.000 0.242 0.000 0.967 7 F CB 0.532 39.582 39.000 0.083 0.000 1.218 7 F HN 0.345 nan 8.300 nan 0.000 0.480 8 Y N 3.386 123.544 120.300 -0.237 0.000 2.491 8 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 8 Y C -1.023 174.656 175.900 -0.369 0.000 0.969 8 Y CA -0.738 56.931 58.100 -0.718 0.000 1.241 8 Y CB 0.208 37.927 38.460 -1.235 0.000 1.105 8 Y HN 0.397 nan 8.280 nan 0.000 0.503 9 I N 5.420 125.651 120.570 -0.564 0.000 2.499 9 I HA 0.192 4.362 4.170 0.000 0.000 0.288 9 I C -0.135 175.698 176.117 -0.474 0.000 1.048 9 I CA -1.183 59.871 61.300 -0.410 0.000 1.062 9 I CB 1.732 39.624 38.000 -0.181 0.000 1.238 9 I HN 0.622 nan 8.210 nan 0.000 0.426 10 N N 4.731 123.176 118.700 -0.425 0.000 2.725 10 N HA -0.191 4.550 4.740 0.000 0.000 0.251 10 N C 0.752 176.030 175.510 -0.387 0.000 1.031 10 N CA 1.402 54.258 53.050 -0.322 0.000 0.720 10 N CB -0.701 37.669 38.487 -0.195 0.000 0.930 10 N HN 1.163 nan 8.380 nan 0.000 0.543 11 G N -1.942 106.470 108.800 -0.647 0.000 2.179 11 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 11 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 11 G C -0.112 174.502 174.900 -0.476 0.000 0.977 11 G CA 0.566 45.368 45.100 -0.497 0.000 0.641 11 G HN 0.515 nan 8.290 nan 0.000 0.533 12 L N -1.551 119.269 121.223 -0.672 0.000 2.409 12 L HA 0.600 4.940 4.340 0.000 0.000 0.262 12 L C -0.420 176.276 176.870 -0.289 0.000 0.992 12 L CA -1.284 53.391 54.840 -0.275 0.000 0.817 12 L CB 1.538 43.526 42.059 -0.118 0.000 1.350 12 L HN 0.126 nan 8.230 nan 0.000 0.411 13 W N 1.840 123.212 121.300 0.121 0.000 2.388 13 W HA 0.340 5.000 4.660 0.000 0.000 0.308 13 W C 0.054 176.605 176.519 0.053 0.000 1.263 13 W CA 0.363 57.798 57.345 0.151 0.000 1.286 13 W CB 0.781 30.342 29.460 0.168 0.000 1.294 13 W HN 0.308 nan 8.180 nan 0.000 0.493 14 D N 1.851 122.386 120.400 0.226 0.000 2.547 14 D HA 0.181 4.821 4.640 0.000 0.000 0.231 14 D C -0.658 175.660 176.300 0.030 0.000 1.099 14 D CA -0.589 53.474 54.000 0.104 0.000 0.901 14 D CB 1.596 42.423 40.800 0.045 0.000 1.478 14 D HN 0.122 nan 8.370 nan 0.000 0.471 15 D N 1.708 122.093 120.400 -0.026 0.000 2.400 15 D HA 0.196 4.836 4.640 0.000 0.000 0.238 15 D C -1.777 174.414 176.300 -0.183 0.000 1.157 15 D CA -0.663 53.265 54.000 -0.121 0.000 0.889 15 D CB 0.298 41.058 40.800 -0.068 0.000 1.199 15 D HN 0.251 nan 8.370 nan 0.000 0.436 16 P HA 0.053 nan 4.420 nan 0.000 0.272 16 P C 0.361 177.649 177.300 -0.019 0.000 1.240 16 P CA -0.293 62.690 63.100 -0.195 0.000 0.791 16 P CB 0.740 32.286 31.700 -0.256 0.000 0.978 17 S N -0.497 115.241 115.700 0.063 0.000 2.370 17 S HA -0.050 4.421 4.470 0.000 0.000 0.226 17 S C 0.733 175.343 174.600 0.017 0.000 1.033 17 S CA 1.431 59.654 58.200 0.038 0.000 1.011 17 S CB -0.477 62.751 63.200 0.047 0.000 0.852 17 S HN 0.663 nan 8.310 nan 0.000 0.457 18 T N 2.126 116.697 114.554 0.027 0.000 2.886 18 T HA 0.476 4.826 4.350 0.000 0.000 0.292 18 T C -3.015 171.699 174.700 0.023 0.000 1.012 18 T CA -1.465 60.642 62.100 0.012 0.000 0.982 18 T CB 1.805 70.675 68.868 0.004 0.000 1.018 18 T HN -0.136 nan 8.240 nan 0.000 0.451 19 P HA 0.147 nan 4.420 nan 0.000 0.265 19 P C -0.647 176.707 177.300 0.090 0.000 1.193 19 P CA 0.083 63.193 63.100 0.018 0.000 0.765 19 P CB 0.184 31.881 31.700 -0.005 0.000 0.823 20 H N 1.382 120.439 119.070 -0.023 0.000 2.750 20 H HA 0.146 4.702 4.556 0.000 0.000 0.261 20 H C -0.965 174.344 175.328 -0.031 0.000 1.387 20 H CA -0.712 55.326 56.048 -0.016 0.000 1.557 20 H CB 0.455 30.227 29.762 0.015 0.000 1.756 20 H HN 0.291 nan 8.280 nan 0.000 0.580 21 D N 2.749 123.169 120.400 0.033 0.000 2.382 21 D HA 0.198 4.838 4.640 0.000 0.000 0.245 21 D C -0.485 175.690 176.300 -0.209 0.000 1.120 21 D CA 0.041 53.968 54.000 -0.121 0.000 0.890 21 D CB 1.718 42.403 40.800 -0.191 0.000 1.201 21 D HN 0.297 nan 8.370 nan 0.000 0.433 22 L N 3.088 124.178 121.223 -0.221 0.000 2.464 22 L HA 0.320 4.660 4.340 0.000 0.000 0.266 22 L C -1.748 175.041 176.870 -0.135 0.000 0.965 22 L CA -0.748 53.975 54.840 -0.196 0.000 0.833 22 L CB 1.239 43.220 42.059 -0.130 0.000 1.296 22 L HN 0.188 nan 8.230 nan 0.000 0.405 23 Y N 3.706 124.003 120.300 -0.005 0.000 2.319 23 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 23 Y C 0.266 176.165 175.900 -0.001 0.000 1.133 23 Y CA -0.466 57.633 58.100 -0.001 0.000 1.265 23 Y CB 1.211 39.671 38.460 -0.000 0.000 1.218 23 Y HN 0.303 nan 8.280 nan 0.000 0.508 24 V N 5.930 125.959 119.914 0.192 0.000 2.432 24 V HA 0.161 4.281 4.120 0.000 0.000 0.271 24 V C 0.126 176.266 176.094 0.078 0.000 1.046 24 V CA -0.683 61.680 62.300 0.104 0.000 0.945 24 V CB 0.439 32.311 31.823 0.081 0.000 0.992 24 V HN 0.442 nan 8.190 nan 0.000 0.471 25 I N 3.840 124.445 120.570 0.058 0.000 2.365 25 I HA 0.252 4.423 4.170 0.000 0.000 0.291 25 I C 0.375 176.505 176.117 0.021 0.000 1.004 25 I CA -0.387 60.937 61.300 0.040 0.000 1.311 25 I CB 1.260 39.310 38.000 0.083 0.000 1.401 25 I HN 0.595 nan 8.210 nan 0.000 0.491 26 D N 9.374 129.766 120.400 -0.013 0.000 2.344 26 D HA 0.134 4.774 4.640 0.000 0.000 0.253 26 D C -1.577 174.672 176.300 -0.085 0.000 1.255 26 D CA -1.828 52.153 54.000 -0.033 0.000 0.894 26 D CB 1.471 42.248 40.800 -0.038 0.000 1.067 26 D HN 0.264 nan 8.370 nan 0.000 0.492 27 P HA -0.041 nan 4.420 nan 0.000 0.233 27 P C 0.987 178.025 177.300 -0.436 0.000 1.167 27 P CA 0.289 63.275 63.100 -0.189 0.000 0.770 27 P CB 0.484 32.206 31.700 0.036 0.000 0.837 28 S N -0.450 115.100 115.700 -0.251 0.000 2.436 28 S HA -0.037 4.434 4.470 0.000 0.000 0.228 28 S C 1.772 176.294 174.600 -0.129 0.000 1.014 28 S CA 1.817 59.907 58.200 -0.184 0.000 0.950 28 S CB -0.540 62.665 63.200 0.008 0.000 0.784 28 S HN 0.450 nan 8.310 nan 0.000 0.504 29 T N -2.042 112.412 114.554 -0.167 0.000 2.959 29 T HA 0.308 4.658 4.350 0.000 0.000 0.254 29 T C 0.313 174.881 174.700 -0.220 0.000 1.003 29 T CA 0.194 62.211 62.100 -0.137 0.000 0.950 29 T CB 0.006 68.829 68.868 -0.075 0.000 1.090 29 T HN 0.324 nan 8.240 nan 0.000 0.503 30 E N 0.430 120.435 120.200 -0.325 0.000 3.801 30 E HA -0.159 4.191 4.350 0.000 0.000 0.319 30 E C -0.527 175.999 176.600 -0.123 0.000 0.784 30 E CA 0.785 57.020 56.400 -0.274 0.000 1.183 30 E CB -1.619 27.914 29.700 -0.277 0.000 1.601 30 E HN 0.725 nan 8.360 nan 0.000 0.441 31 E N 0.090 120.220 120.200 -0.116 0.000 2.214 31 E HA 0.579 4.929 4.350 0.000 0.000 0.274 31 E C -0.167 176.369 176.600 -0.107 0.000 0.977 31 E CA -0.066 56.268 56.400 -0.109 0.000 0.827 31 E CB 1.306 30.942 29.700 -0.107 0.000 1.130 31 E HN 0.260 nan 8.360 nan 0.000 0.394 32 A N 1.305 124.024 122.820 -0.169 0.000 2.524 32 A HA 0.029 4.350 4.320 0.000 0.000 0.250 32 A C 0.964 178.470 177.584 -0.130 0.000 1.078 32 A CA -0.204 51.717 52.037 -0.193 0.000 0.761 32 A CB -0.440 18.223 19.000 -0.562 0.000 1.012 32 A HN 0.922 nan 8.150 nan 0.000 0.500 33 C N 0.676 119.945 119.300 -0.053 0.000 3.065 33 C HA 0.689 5.150 4.460 0.000 0.000 0.285 33 C C 0.857 175.846 174.990 -0.002 0.000 1.257 33 C CA 0.184 59.182 59.018 -0.032 0.000 1.691 33 C CB -1.423 26.307 27.740 -0.017 0.000 2.089 33 C HN 1.554 nan 8.230 nan 0.000 0.630 34 A N -0.258 122.588 122.820 0.042 0.000 2.601 34 A HA 0.672 4.992 4.320 0.000 0.000 0.291 34 A C -1.566 176.129 177.584 0.185 0.000 1.075 34 A CA -0.032 52.053 52.037 0.080 0.000 0.671 34 A CB 0.754 19.786 19.000 0.053 0.000 1.277 34 A HN 0.947 nan 8.150 nan 0.000 0.417 35 V N 2.051 122.063 119.914 0.163 0.000 2.540 35 V HA 0.806 4.927 4.120 0.000 0.000 0.302 35 V C -0.598 175.529 176.094 0.055 0.000 1.035 35 V CA -0.368 62.019 62.300 0.145 0.000 0.873 35 V CB 1.143 33.044 31.823 0.130 0.000 0.992 35 V HN 1.160 nan 8.190 nan 0.000 0.428 36 I N 3.292 123.882 120.570 0.034 0.000 3.170 36 I HA 0.777 4.947 4.170 0.000 0.000 0.312 36 I C -0.235 175.894 176.117 0.019 0.000 1.085 36 I CA -0.625 60.705 61.300 0.050 0.000 0.999 36 I CB 2.396 40.458 38.000 0.103 0.000 1.233 36 I HN 0.437 nan 8.210 nan 0.000 0.467 37 S N 2.577 118.319 115.700 0.071 0.000 2.475 37 S HA 0.584 5.054 4.470 0.000 0.000 0.298 37 S C -0.373 174.369 174.600 0.237 0.000 1.119 37 S CA -0.642 57.604 58.200 0.075 0.000 1.085 37 S CB 1.219 64.361 63.200 -0.096 0.000 1.028 37 S HN 0.391 nan 8.310 nan 0.000 0.489 38 L N 3.273 124.550 121.223 0.089 0.000 2.278 38 L HA 0.392 4.732 4.340 0.000 0.000 0.287 38 L C 1.183 178.203 176.870 0.250 0.000 1.072 38 L CA -0.526 54.354 54.840 0.066 0.000 0.819 38 L CB 0.288 42.180 42.059 -0.278 0.000 1.176 38 L HN 0.765 nan 8.230 nan 0.000 0.435 39 G N 2.124 111.086 108.800 0.269 0.000 2.606 39 G HA2 0.367 4.328 3.960 0.000 0.000 0.252 39 G HA3 0.367 4.328 3.960 0.000 0.000 0.252 39 G C 0.096 175.073 174.900 0.127 0.000 1.206 39 G CA -0.248 45.003 45.100 0.251 0.000 0.861 39 G HN 0.642 nan 8.290 nan 0.000 0.561 40 S N -1.700 114.060 115.700 0.099 0.000 2.766 40 S HA 0.491 4.961 4.470 0.000 0.000 0.307 40 S C 1.633 176.172 174.600 -0.103 0.000 1.121 40 S CA 0.350 58.551 58.200 0.002 0.000 0.980 40 S CB 1.206 64.410 63.200 0.007 0.000 1.159 40 S HN 1.018 nan 8.310 nan 0.000 0.546 41 T N -1.993 112.402 114.554 -0.265 0.000 2.833 41 T HA -0.082 4.268 4.350 0.000 0.000 0.269 41 T C 2.247 176.806 174.700 -0.236 0.000 1.054 41 T CA 1.463 63.221 62.100 -0.570 0.000 1.135 41 T CB -1.080 67.156 68.868 -1.054 0.000 0.869 41 T HN 0.878 nan 8.240 nan 0.000 0.466 42 R N 2.237 122.674 120.500 -0.105 0.000 2.081 42 R HA -0.092 4.249 4.340 0.000 0.000 0.235 42 R C 2.135 178.452 176.300 0.029 0.000 1.131 42 R CA 1.985 58.081 56.100 -0.008 0.000 0.960 42 R CB -1.710 28.592 30.300 0.004 0.000 0.856 42 R HN 0.687 nan 8.270 nan 0.000 0.436 43 D N 0.359 120.785 120.400 0.043 0.000 2.144 43 D HA -0.049 4.591 4.640 0.000 0.000 0.200 43 D C 2.261 178.560 176.300 -0.002 0.000 0.978 43 D CA 1.596 55.640 54.000 0.073 0.000 0.833 43 D CB -0.384 40.516 40.800 0.167 0.000 0.961 43 D HN 0.522 nan 8.370 nan 0.000 0.470 44 A N 1.579 124.398 122.820 -0.002 0.000 1.902 44 A HA -0.196 4.124 4.320 0.000 0.000 0.217 44 A C 1.859 179.463 177.584 0.034 0.000 1.181 44 A CA 1.646 53.701 52.037 0.030 0.000 0.623 44 A CB -0.341 18.787 19.000 0.214 0.000 0.818 44 A HN 0.017 nan 8.150 nan 0.000 0.443 45 D N -0.263 120.209 120.400 0.120 0.000 2.117 45 D HA -0.121 4.520 4.640 0.000 0.000 0.197 45 D C 1.916 178.227 176.300 0.019 0.000 0.987 45 D CA 1.273 55.339 54.000 0.111 0.000 0.829 45 D CB -0.258 40.652 40.800 0.183 0.000 0.961 45 D HN 0.470 nan 8.370 nan 0.000 0.460 46 K N 0.593 121.001 120.400 0.013 0.000 1.991 46 K HA -0.118 4.202 4.320 0.000 0.000 0.212 46 K C 2.178 178.744 176.600 -0.057 0.000 1.049 46 K CA 1.269 57.550 56.287 -0.011 0.000 0.932 46 K CB -0.177 32.326 32.500 0.006 0.000 0.717 46 K HN 0.018 nan 8.250 nan 0.000 0.441 47 A N 1.460 124.231 122.820 -0.083 0.000 1.892 47 A HA -0.208 4.112 4.320 0.000 0.000 0.218 47 A C 2.133 179.627 177.584 -0.151 0.000 1.188 47 A CA 1.681 53.634 52.037 -0.141 0.000 0.631 47 A CB -0.736 18.158 19.000 -0.176 0.000 0.822 47 A HN 0.255 nan 8.150 nan 0.000 0.447 48 I N -0.137 120.336 120.570 -0.162 0.000 2.252 48 I HA -0.246 3.924 4.170 0.000 0.000 0.245 48 I C 2.087 178.134 176.117 -0.117 0.000 1.102 48 I CA 1.175 62.358 61.300 -0.195 0.000 1.385 48 I CB -0.483 37.295 38.000 -0.370 0.000 1.064 48 I HN 0.295 nan 8.210 nan 0.000 0.414 49 N N 1.281 119.937 118.700 -0.073 0.000 2.120 49 N HA -0.137 4.603 4.740 0.000 0.000 0.188 49 N C 1.920 177.409 175.510 -0.035 0.000 1.024 49 N CA 1.623 54.655 53.050 -0.030 0.000 0.852 49 N CB -0.463 38.021 38.487 -0.005 0.000 1.003 49 N HN 0.352 nan 8.380 nan 0.000 0.424 50 A N 0.781 123.564 122.820 -0.063 0.000 1.933 50 A HA 0.006 4.326 4.320 0.000 0.000 0.218 50 A C 2.327 179.871 177.584 -0.066 0.000 1.175 50 A CA 1.980 53.972 52.037 -0.075 0.000 0.628 50 A CB -0.788 18.140 19.000 -0.120 0.000 0.814 50 A HN 0.328 nan 8.150 nan 0.000 0.444 51 A N -0.553 122.219 122.820 -0.080 0.000 1.897 51 A HA 0.124 4.444 4.320 0.000 0.000 0.215 51 A C 2.389 179.986 177.584 0.022 0.000 1.181 51 A CA 2.536 54.538 52.037 -0.058 0.000 0.620 51 A CB -0.876 18.062 19.000 -0.104 0.000 0.821 51 A HN 0.678 nan 8.150 nan 0.000 0.443 52 K N -0.566 119.840 120.400 0.009 0.000 2.032 52 K HA -0.131 4.189 4.320 0.000 0.000 0.209 52 K C 2.400 179.082 176.600 0.137 0.000 1.048 52 K CA 2.680 59.005 56.287 0.064 0.000 0.927 52 K CB -1.559 30.957 32.500 0.028 0.000 0.712 52 K HN 0.741 nan 8.250 nan 0.000 0.441 53 K N 0.457 120.905 120.400 0.080 0.000 2.026 53 K HA 0.300 4.621 4.320 0.000 0.000 0.208 53 K C 2.683 179.341 176.600 0.096 0.000 1.048 53 K CA 1.781 58.114 56.287 0.077 0.000 0.929 53 K CB -1.258 31.263 32.500 0.035 0.000 0.713 53 K HN 0.813 nan 8.250 nan 0.000 0.439 54 A N -0.096 122.774 122.820 0.085 0.000 1.972 54 A HA 0.066 4.386 4.320 0.000 0.000 0.219 54 A C 2.161 179.865 177.584 0.200 0.000 1.169 54 A CA 1.608 53.701 52.037 0.094 0.000 0.635 54 A CB -0.569 18.439 19.000 0.013 0.000 0.810 54 A HN 0.668 nan 8.150 nan 0.000 0.446 55 F N 0.729 120.733 119.950 0.091 0.000 2.171 55 F HA -0.199 4.329 4.527 0.000 0.000 0.300 55 F C 2.355 178.240 175.800 0.140 0.000 1.090 55 F CA 1.998 60.089 58.000 0.151 0.000 1.293 55 F CB -0.178 38.886 39.000 0.107 0.000 1.013 55 F HN 0.203 nan 8.300 nan 0.000 0.486 56 Q N -0.013 119.819 119.800 0.053 0.000 2.152 56 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 56 Q C 2.252 178.195 176.000 -0.096 0.000 0.985 56 Q CA 2.449 58.220 55.803 -0.054 0.000 0.863 56 Q CB -1.235 27.535 28.738 0.053 0.000 0.904 56 Q HN 0.637 nan 8.270 nan 0.000 0.422 57 T N -3.898 110.648 114.554 -0.014 0.000 3.034 57 T HA -0.026 4.324 4.350 0.000 0.000 0.248 57 T C 1.426 176.143 174.700 0.028 0.000 1.040 57 T CA -0.125 61.978 62.100 0.005 0.000 1.107 57 T CB -0.519 68.382 68.868 0.055 0.000 0.932 57 T HN 0.417 nan 8.240 nan 0.000 0.474 58 W N 3.910 125.141 121.300 -0.116 0.000 2.363 58 W HA -0.113 4.547 4.660 0.000 0.000 0.296 58 W C 1.959 178.393 176.519 -0.142 0.000 1.212 58 W CA 1.599 58.887 57.345 -0.094 0.000 1.260 58 W CB -0.017 29.417 29.460 -0.043 0.000 1.131 58 W HN 0.429 nan 8.180 nan 0.000 0.530 59 K N 0.402 120.599 120.400 -0.339 0.000 2.360 59 K HA -0.150 4.170 4.320 0.000 0.000 0.201 59 K C 1.482 177.871 176.600 -0.350 0.000 1.046 59 K CA 1.887 57.900 56.287 -0.457 0.000 0.945 59 K CB -0.795 31.241 32.500 -0.775 0.000 0.750 59 K HN 0.088 nan 8.250 nan 0.000 0.464 60 T N -1.145 113.241 114.554 -0.279 0.000 3.086 60 T HA 0.007 4.357 4.350 0.000 0.000 0.250 60 T C 0.756 175.334 174.700 -0.202 0.000 1.074 60 T CA 0.013 61.994 62.100 -0.198 0.000 0.988 60 T CB -0.397 68.398 68.868 -0.121 0.000 0.988 60 T HN 0.337 nan 8.240 nan 0.000 0.530 61 T N 2.059 116.433 114.554 -0.299 0.000 2.926 61 T HA 0.410 4.760 4.350 0.000 0.000 0.307 61 T C 0.502 175.052 174.700 -0.251 0.000 1.059 61 T CA -0.387 61.549 62.100 -0.273 0.000 1.122 61 T CB 0.894 69.489 68.868 -0.456 0.000 0.972 61 T HN 0.477 nan 8.240 nan 0.000 0.545 62 S N 2.007 117.631 115.700 -0.127 0.000 2.603 62 S HA 0.319 4.789 4.470 0.000 0.000 0.268 62 S C -1.826 172.751 174.600 -0.038 0.000 1.317 62 S CA -1.347 56.802 58.200 -0.085 0.000 1.012 62 S CB 0.697 63.898 63.200 0.001 0.000 0.926 62 S HN 0.497 nan 8.310 nan 0.000 0.539 63 P HA -0.155 nan 4.420 nan 0.000 0.216 63 P C 1.304 178.786 177.300 0.303 0.000 1.153 63 P CA 1.665 64.904 63.100 0.232 0.000 0.858 63 P CB -0.200 31.589 31.700 0.148 0.000 0.789 64 H N 0.289 119.425 119.070 0.109 0.000 2.319 64 H HA -0.153 4.404 4.556 0.000 0.000 0.297 64 H C 1.802 177.175 175.328 0.075 0.000 1.097 64 H CA 2.087 58.189 56.048 0.090 0.000 1.285 64 H CB -0.329 29.454 29.762 0.036 0.000 1.368 64 H HN 0.157 nan 8.280 nan 0.000 0.495 65 E N -0.203 120.038 120.200 0.069 0.000 2.072 65 E HA -0.130 4.220 4.350 0.000 0.000 0.191 65 E C 2.492 179.138 176.600 0.078 0.000 0.985 65 E CA 0.829 57.225 56.400 -0.006 0.000 0.801 65 E CB 0.025 29.769 29.700 0.073 0.000 0.750 65 E HN 0.474 nan 8.360 nan 0.000 0.452 66 R N 0.421 120.994 120.500 0.120 0.000 2.091 66 R HA -0.157 4.183 4.340 0.000 0.000 0.238 66 R C 2.460 178.859 176.300 0.164 0.000 1.136 66 R CA 1.010 57.232 56.100 0.203 0.000 0.959 66 R CB -0.444 29.878 30.300 0.036 0.000 0.856 66 R HN 0.115 nan 8.270 nan 0.000 0.437 67 L N 0.625 121.916 121.223 0.112 0.000 2.079 67 L HA -0.059 4.281 4.340 0.000 0.000 0.210 67 L C 2.149 179.016 176.870 -0.005 0.000 1.081 67 L CA 2.105 56.982 54.840 0.063 0.000 0.752 67 L CB -0.925 41.243 42.059 0.181 0.000 0.896 67 L HN 0.214 nan 8.230 nan 0.000 0.433 68 G N -1.340 107.391 108.800 -0.115 0.000 2.422 68 G HA2 -0.295 3.666 3.960 0.000 0.000 0.218 68 G HA3 -0.295 3.666 3.960 0.000 0.000 0.218 68 G C 1.410 176.222 174.900 -0.146 0.000 1.146 68 G CA 0.896 45.875 45.100 -0.202 0.000 0.769 68 G HN 0.406 nan 8.290 nan 0.000 0.547 69 F N 0.593 120.555 119.950 0.019 0.000 2.134 69 F HA -0.046 4.481 4.527 0.000 0.000 0.299 69 F C 2.855 178.654 175.800 -0.000 0.000 1.097 69 F CA 0.762 58.786 58.000 0.040 0.000 1.264 69 F CB -0.571 38.508 39.000 0.133 0.000 1.001 69 F HN -0.022 nan 8.300 nan 0.000 0.479 70 V N -0.171 119.849 119.914 0.177 0.000 2.427 70 V HA -0.247 3.873 4.120 0.000 0.000 0.248 70 V C 2.104 178.226 176.094 0.047 0.000 1.051 70 V CA 1.829 64.172 62.300 0.072 0.000 1.048 70 V CB -0.584 31.249 31.823 0.016 0.000 0.666 70 V HN 0.340 nan 8.190 nan 0.000 0.456 71 E N 0.004 120.224 120.200 0.034 0.000 2.110 71 E HA -0.265 4.085 4.350 0.000 0.000 0.193 71 E C 2.224 178.838 176.600 0.022 0.000 0.988 71 E CA 1.188 57.601 56.400 0.022 0.000 0.804 71 E CB -0.129 29.573 29.700 0.004 0.000 0.745 71 E HN 0.332 nan 8.360 nan 0.000 0.458 72 K N 1.496 121.908 120.400 0.019 0.000 2.057 72 K HA -0.093 4.227 4.320 0.000 0.000 0.206 72 K C 1.799 178.419 176.600 0.034 0.000 1.050 72 K CA 0.999 57.301 56.287 0.024 0.000 0.935 72 K CB -0.356 32.159 32.500 0.025 0.000 0.715 72 K HN 0.078 nan 8.250 nan 0.000 0.439 73 I N 0.291 120.880 120.570 0.032 0.000 2.163 73 I HA -0.280 3.891 4.170 0.000 0.000 0.243 73 I C 2.105 178.247 176.117 0.043 0.000 1.085 73 I CA 0.830 62.123 61.300 -0.012 0.000 1.347 73 I CB -0.321 37.642 38.000 -0.063 0.000 1.044 73 I HN 0.162 nan 8.210 nan 0.000 0.408 74 L N 1.114 122.366 121.223 0.048 0.000 2.012 74 L HA -0.266 4.074 4.340 0.000 0.000 0.210 74 L C 2.488 179.428 176.870 0.118 0.000 1.073 74 L CA 2.098 56.981 54.840 0.073 0.000 0.748 74 L CB -0.802 41.282 42.059 0.043 0.000 0.891 74 L HN 0.315 nan 8.230 nan 0.000 0.431 75 E N -0.439 119.807 120.200 0.075 0.000 2.058 75 E HA -0.266 4.084 4.350 0.000 0.000 0.194 75 E C 2.184 178.828 176.600 0.072 0.000 0.997 75 E CA 2.137 58.576 56.400 0.066 0.000 0.801 75 E CB -0.307 29.417 29.700 0.039 0.000 0.746 75 E HN 0.646 nan 8.360 nan 0.000 0.450 76 I N 0.015 120.623 120.570 0.064 0.000 2.353 76 I HA -0.209 3.961 4.170 0.000 0.000 0.248 76 I C 2.276 178.438 176.117 0.076 0.000 1.119 76 I CA 0.873 62.200 61.300 0.045 0.000 1.417 76 I CB -0.332 37.673 38.000 0.008 0.000 1.078 76 I HN 0.222 nan 8.210 nan 0.000 0.421 77 Y N 1.962 122.257 120.300 -0.008 0.000 2.128 77 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 77 Y C 2.566 178.488 175.900 0.036 0.000 1.154 77 Y CA 1.737 59.853 58.100 0.028 0.000 1.149 77 Y CB 0.043 38.545 38.460 0.071 0.000 0.976 77 Y HN 0.104 nan 8.280 nan 0.000 0.505 78 E N 0.454 120.792 120.200 0.230 0.000 2.072 78 E HA -0.236 4.115 4.350 0.000 0.000 0.191 78 E C 2.122 178.742 176.600 0.033 0.000 0.985 78 E CA 1.307 57.784 56.400 0.129 0.000 0.801 78 E CB -0.353 29.423 29.700 0.126 0.000 0.750 78 E HN 0.495 nan 8.360 nan 0.000 0.452 79 K N 0.680 121.097 120.400 0.028 0.000 2.152 79 K HA -0.109 4.211 4.320 0.000 0.000 0.206 79 K C 1.510 178.092 176.600 -0.029 0.000 1.048 79 K CA 1.013 57.302 56.287 0.003 0.000 0.933 79 K CB 0.205 32.710 32.500 0.007 0.000 0.721 79 K HN -0.114 nan 8.250 nan 0.000 0.447 80 R N 0.384 120.845 120.500 -0.064 0.000 2.466 80 R HA 0.072 4.412 4.340 0.000 0.000 0.279 80 R C 1.670 177.877 176.300 -0.155 0.000 0.976 80 R CA 0.493 56.535 56.100 -0.098 0.000 1.081 80 R CB 0.605 30.846 30.300 -0.097 0.000 1.215 80 R HN 0.287 nan 8.270 nan 0.000 0.546 81 S N 0.412 116.019 115.700 -0.155 0.000 2.382 81 S HA -0.170 4.300 4.470 0.000 0.000 0.228 81 S C 2.033 176.569 174.600 -0.106 0.000 1.027 81 S CA 1.614 59.704 58.200 -0.183 0.000 0.991 81 S CB -0.183 62.962 63.200 -0.091 0.000 0.823 81 S HN 0.342 nan 8.310 nan 0.000 0.469 82 S N 1.680 117.343 115.700 -0.062 0.000 2.436 82 S HA -0.022 4.448 4.470 0.000 0.000 0.228 82 S C 1.336 175.913 174.600 -0.040 0.000 1.014 82 S CA 0.684 58.861 58.200 -0.038 0.000 0.950 82 S CB -0.485 62.703 63.200 -0.019 0.000 0.784 82 S HN 0.347 nan 8.310 nan 0.000 0.504 83 D N 1.549 121.918 120.400 -0.051 0.000 2.117 83 D HA -0.059 4.581 4.640 0.000 0.000 0.197 83 D C 1.738 178.010 176.300 -0.048 0.000 0.987 83 D CA 1.219 55.192 54.000 -0.045 0.000 0.829 83 D CB -0.349 40.422 40.800 -0.049 0.000 0.961 83 D HN 0.392 nan 8.370 nan 0.000 0.460 84 M N 0.946 120.497 119.600 -0.082 0.000 2.099 84 M HA -0.023 4.457 4.480 0.000 0.000 0.262 84 M C 1.941 178.218 176.300 -0.038 0.000 1.067 84 M CA 1.387 56.640 55.300 -0.078 0.000 1.124 84 M CB -0.454 32.034 32.600 -0.187 0.000 1.353 84 M HN -0.031 nan 8.290 nan 0.000 0.410 85 A N 0.216 123.012 122.820 -0.039 0.000 1.883 85 A HA -0.164 4.157 4.320 0.000 0.000 0.217 85 A C 2.386 179.966 177.584 -0.007 0.000 1.186 85 A CA 3.090 55.118 52.037 -0.014 0.000 0.624 85 A CB -1.494 17.501 19.000 -0.009 0.000 0.822 85 A HN 0.572 nan 8.150 nan 0.000 0.444 86 K N -1.134 119.262 120.400 -0.007 0.000 2.057 86 K HA -0.106 4.215 4.320 0.000 0.000 0.207 86 K C 2.100 178.703 176.600 0.004 0.000 1.049 86 K CA 2.286 58.575 56.287 0.002 0.000 0.931 86 K CB -1.798 30.701 32.500 -0.001 0.000 0.714 86 K HN 0.540 nan 8.250 nan 0.000 0.440 87 T N 0.973 115.527 114.554 0.001 0.000 2.708 87 T HA -0.024 4.326 4.350 0.000 0.000 0.266 87 T C 2.052 176.762 174.700 0.017 0.000 1.037 87 T CA 1.423 63.529 62.100 0.010 0.000 1.146 87 T CB -0.289 68.587 68.868 0.013 0.000 0.865 87 T HN 0.425 nan 8.240 nan 0.000 0.435 88 I N 0.875 121.453 120.570 0.014 0.000 2.179 88 I HA -0.191 3.979 4.170 0.000 0.000 0.242 88 I C 2.830 178.944 176.117 -0.005 0.000 1.088 88 I CA 1.011 62.317 61.300 0.011 0.000 1.357 88 I CB -0.481 37.521 38.000 0.003 0.000 1.051 88 I HN 0.235 nan 8.210 nan 0.000 0.409 89 S N 0.722 116.415 115.700 -0.011 0.000 2.359 89 S HA -0.300 4.170 4.470 0.000 0.000 0.223 89 S C 2.169 176.771 174.600 0.004 0.000 1.039 89 S CA 2.110 60.302 58.200 -0.012 0.000 1.042 89 S CB -0.327 62.876 63.200 0.004 0.000 0.915 89 S HN 0.395 nan 8.310 nan 0.000 0.439 90 M N 1.151 120.760 119.600 0.015 0.000 2.086 90 M HA -0.171 4.309 4.480 0.000 0.000 0.261 90 M C 2.117 178.423 176.300 0.011 0.000 1.067 90 M CA 2.340 57.651 55.300 0.017 0.000 1.116 90 M CB -0.428 32.180 32.600 0.014 0.000 1.348 90 M HN 0.592 nan 8.290 nan 0.000 0.407 91 E N 0.318 120.528 120.200 0.018 0.000 2.216 91 E HA -0.171 4.180 4.350 0.000 0.000 0.192 91 E C 1.380 177.994 176.600 0.023 0.000 0.988 91 E CA 1.383 57.799 56.400 0.027 0.000 0.834 91 E CB -0.222 29.506 29.700 0.047 0.000 0.772 91 E HN 0.735 nan 8.360 nan 0.000 0.479 92 M N -2.532 117.080 119.600 0.021 0.000 2.289 92 M HA 0.562 5.042 4.480 0.000 0.000 0.335 92 M C 1.204 177.498 176.300 -0.010 0.000 0.961 92 M CA 0.389 55.704 55.300 0.025 0.000 1.018 92 M CB 1.366 34.037 32.600 0.118 0.000 1.678 92 M HN 0.097 nan 8.290 nan 0.000 0.589 93 G N 0.568 109.351 108.800 -0.029 0.000 2.176 93 G HA2 -0.035 3.925 3.960 0.000 0.000 0.232 93 G HA3 -0.035 3.925 3.960 0.000 0.000 0.232 93 G C 0.308 175.169 174.900 -0.065 0.000 0.986 93 G CA -0.078 44.994 45.100 -0.047 0.000 0.643 93 G HN 1.099 nan 8.290 nan 0.000 0.522 94 A N 1.159 123.919 122.820 -0.099 0.000 2.545 94 A HA 0.554 4.874 4.320 0.000 0.000 0.253 94 A C -1.401 176.112 177.584 -0.118 0.000 1.074 94 A CA -0.203 51.739 52.037 -0.160 0.000 0.760 94 A CB -0.036 18.835 19.000 -0.215 0.000 1.005 94 A HN 0.197 nan 8.150 nan 0.000 0.506 95 P HA -0.031 nan 4.420 nan 0.000 0.262 95 P C 1.032 178.269 177.300 -0.105 0.000 1.182 95 P CA -0.120 62.886 63.100 -0.157 0.000 0.761 95 P CB 0.413 31.858 31.700 -0.424 0.000 0.795 96 I N 3.390 123.937 120.570 -0.038 0.000 2.248 96 I HA -0.293 3.877 4.170 0.000 0.000 0.248 96 I C 1.336 177.447 176.117 -0.010 0.000 1.107 96 I CA 1.955 63.249 61.300 -0.009 0.000 1.373 96 I CB -0.418 37.600 38.000 0.029 0.000 1.055 96 I HN 0.288 nan 8.210 nan 0.000 0.418 97 D N 0.259 120.649 120.400 -0.016 0.000 2.084 97 D HA -0.223 4.417 4.640 0.000 0.000 0.194 97 D C 2.145 178.452 176.300 0.011 0.000 0.990 97 D CA 2.192 56.193 54.000 0.002 0.000 0.826 97 D CB -0.469 40.333 40.800 0.004 0.000 0.971 97 D HN 0.538 nan 8.370 nan 0.000 0.453 98 M N -0.084 119.509 119.600 -0.011 0.000 2.394 98 M HA 0.230 4.710 4.480 0.000 0.000 0.264 98 M C 1.893 178.194 176.300 0.001 0.000 1.073 98 M CA 1.223 56.537 55.300 0.024 0.000 1.111 98 M CB -0.350 32.253 32.600 0.005 0.000 1.401 98 M HN -0.102 nan 8.290 nan 0.000 0.448 99 A N 0.750 123.546 122.820 -0.039 0.000 1.933 99 A HA -0.025 4.295 4.320 0.000 0.000 0.218 99 A C 2.183 179.778 177.584 0.018 0.000 1.175 99 A CA 1.855 53.873 52.037 -0.032 0.000 0.628 99 A CB -0.895 18.082 19.000 -0.037 0.000 0.814 99 A HN 0.586 nan 8.150 nan 0.000 0.444 100 L N 0.860 122.098 121.223 0.025 0.000 2.084 100 L HA -0.053 4.287 4.340 0.000 0.000 0.202 100 L C 1.877 178.787 176.870 0.067 0.000 1.074 100 L CA 2.425 57.288 54.840 0.038 0.000 0.757 100 L CB -0.697 41.377 42.059 0.026 0.000 0.918 100 L HN 0.598 nan 8.230 nan 0.000 0.444 101 N N -0.541 118.203 118.700 0.073 0.000 2.467 101 N HA 0.065 4.805 4.740 0.000 0.000 0.184 101 N C 0.876 176.461 175.510 0.124 0.000 1.106 101 N CA 1.174 54.275 53.050 0.085 0.000 0.892 101 N CB 0.153 38.682 38.487 0.071 0.000 0.969 101 N HN 0.386 nan 8.380 nan 0.000 0.454 102 A N -0.394 122.535 122.820 0.182 0.000 1.865 102 A HA 0.170 4.490 4.320 0.000 0.000 0.204 102 A C 1.914 179.723 177.584 0.375 0.000 1.791 102 A CA -0.050 52.164 52.037 0.295 0.000 1.067 102 A CB -0.042 19.252 19.000 0.489 0.000 1.069 102 A HN 0.052 nan 8.150 nan 0.000 0.556 103 Q N 0.341 120.337 119.800 0.326 0.000 2.061 103 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 103 Q C 1.967 178.109 176.000 0.235 0.000 0.984 103 Q CA 2.361 58.339 55.803 0.291 0.000 0.846 103 Q CB -0.590 28.168 28.738 0.033 0.000 0.902 103 Q HN 0.640 nan 8.270 nan 0.000 0.421 104 T N 0.870 115.526 114.554 0.170 0.000 2.852 104 T HA 0.076 4.426 4.350 0.000 0.000 0.256 104 T C 1.906 176.757 174.700 0.251 0.000 1.038 104 T CA 0.974 63.187 62.100 0.190 0.000 1.141 104 T CB -0.200 68.712 68.868 0.073 0.000 0.869 104 T HN 0.362 nan 8.240 nan 0.000 0.439 105 A N 2.096 125.015 122.820 0.165 0.000 1.978 105 A HA -0.143 4.177 4.320 0.000 0.000 0.220 105 A C 2.582 180.184 177.584 0.029 0.000 1.170 105 A CA 2.259 54.367 52.037 0.119 0.000 0.636 105 A CB -1.342 17.703 19.000 0.076 0.000 0.810 105 A HN 0.634 nan 8.150 nan 0.000 0.448 106 T N -2.547 111.998 114.554 -0.016 0.000 2.833 106 T HA -0.008 4.342 4.350 0.000 0.000 0.269 106 T C 1.896 176.379 174.700 -0.362 0.000 1.054 106 T CA 1.599 63.545 62.100 -0.256 0.000 1.135 106 T CB -0.979 67.713 68.868 -0.293 0.000 0.869 106 T HN 0.437 nan 8.240 nan 0.000 0.466 107 G N 1.299 110.051 108.800 -0.080 0.000 2.491 107 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 107 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 107 G C 1.912 176.648 174.900 -0.272 0.000 1.180 107 G CA 1.093 46.129 45.100 -0.106 0.000 0.774 107 G HN 0.566 nan 8.290 nan 0.000 0.562 108 S N 0.695 116.283 115.700 -0.187 0.000 2.368 108 S HA -0.090 4.380 4.470 0.000 0.000 0.225 108 S C 2.759 177.303 174.600 -0.093 0.000 1.030 108 S CA 1.396 59.510 58.200 -0.144 0.000 0.999 108 S CB -0.234 63.008 63.200 0.069 0.000 0.844 108 S HN 0.384 nan 8.310 nan 0.000 0.459 109 S N 0.717 116.344 115.700 -0.122 0.000 2.382 109 S HA -0.100 4.370 4.470 0.000 0.000 0.228 109 S C 1.688 176.230 174.600 -0.097 0.000 1.027 109 S CA 0.983 59.108 58.200 -0.125 0.000 0.991 109 S CB -0.418 62.676 63.200 -0.176 0.000 0.823 109 S HN 0.530 nan 8.310 nan 0.000 0.469 110 H N 1.314 120.321 119.070 -0.106 0.000 2.321 110 H HA 0.076 4.632 4.556 0.000 0.000 0.300 110 H C 2.163 177.454 175.328 -0.061 0.000 1.087 110 H CA 0.972 56.923 56.048 -0.162 0.000 1.319 110 H CB -0.726 28.992 29.762 -0.074 0.000 1.379 110 H HN 0.347 nan 8.280 nan 0.000 0.501 111 I N 0.515 121.179 120.570 0.157 0.000 2.118 111 I HA -0.308 3.862 4.170 0.000 0.000 0.241 111 I C 2.814 179.009 176.117 0.131 0.000 1.070 111 I CA 1.277 62.683 61.300 0.177 0.000 1.327 111 I CB -0.264 37.745 38.000 0.014 0.000 1.034 111 I HN 0.132 nan 8.210 nan 0.000 0.405 112 R N 0.560 121.089 120.500 0.049 0.000 2.091 112 R HA -0.175 4.165 4.340 0.000 0.000 0.238 112 R C 2.096 178.415 176.300 0.032 0.000 1.136 112 R CA 1.604 57.728 56.100 0.039 0.000 0.959 112 R CB -0.369 29.939 30.300 0.013 0.000 0.856 112 R HN 0.451 nan 8.270 nan 0.000 0.437 113 N N -0.141 118.543 118.700 -0.027 0.000 2.244 113 N HA -0.115 4.625 4.740 0.000 0.000 0.183 113 N C 1.548 177.005 175.510 -0.089 0.000 1.016 113 N CA 1.076 54.075 53.050 -0.084 0.000 0.866 113 N CB -0.202 38.196 38.487 -0.147 0.000 0.980 113 N HN 0.095 nan 8.380 nan 0.000 0.430 114 F N 1.516 121.496 119.950 0.050 0.000 2.146 114 F HA 0.034 4.561 4.527 0.001 0.000 0.298 114 F C 2.300 178.129 175.800 0.049 0.000 1.096 114 F CA 0.344 58.361 58.000 0.028 0.000 1.275 114 F CB -0.704 38.287 39.000 -0.016 0.000 1.008 114 F HN -0.063 nan 8.300 nan 0.000 0.480 115 I N 0.115 120.818 120.570 0.221 0.000 2.118 115 I HA -0.388 3.782 4.170 0.000 0.000 0.241 115 I C 2.589 178.814 176.117 0.180 0.000 1.070 115 I CA 1.744 63.149 61.300 0.175 0.000 1.327 115 I CB -0.487 37.585 38.000 0.120 0.000 1.034 115 I HN 0.080 nan 8.210 nan 0.000 0.405 116 K N 1.164 121.638 120.400 0.124 0.000 2.032 116 K HA -0.244 4.076 4.320 0.000 0.000 0.209 116 K C 2.184 178.855 176.600 0.118 0.000 1.048 116 K CA 1.786 58.133 56.287 0.100 0.000 0.927 116 K CB -0.207 32.329 32.500 0.059 0.000 0.712 116 K HN 0.316 nan 8.250 nan 0.000 0.441 117 A N 0.264 123.160 122.820 0.127 0.000 1.908 117 A HA -0.208 4.112 4.320 0.000 0.000 0.218 117 A C 2.098 179.799 177.584 0.195 0.000 1.181 117 A CA 1.537 53.650 52.037 0.127 0.000 0.627 117 A CB -0.996 18.075 19.000 0.118 0.000 0.818 117 A HN 0.577 nan 8.150 nan 0.000 0.445 118 Y N 0.609 120.963 120.300 0.090 0.000 2.224 118 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 118 Y C 2.221 178.208 175.900 0.146 0.000 1.146 118 Y CA 2.023 60.191 58.100 0.114 0.000 1.182 118 Y CB -0.281 38.254 38.460 0.125 0.000 0.983 118 Y HN 0.313 nan 8.280 nan 0.000 0.524 119 K N -0.299 120.224 120.400 0.205 0.000 2.147 119 K HA -0.144 4.176 4.320 0.000 0.000 0.205 119 K C 1.647 178.272 176.600 0.041 0.000 1.049 119 K CA 1.437 57.782 56.287 0.096 0.000 0.936 119 K CB -0.004 32.560 32.500 0.107 0.000 0.722 119 K HN 0.199 nan 8.250 nan 0.000 0.446 120 E N -0.230 120.004 120.200 0.057 0.000 2.481 120 E HA -0.034 4.316 4.350 0.000 0.000 0.195 120 E C -0.105 176.501 176.600 0.010 0.000 1.047 120 E CA 0.207 56.621 56.400 0.023 0.000 0.867 120 E CB 0.005 29.720 29.700 0.024 0.000 0.858 120 E HN 0.141 nan 8.360 nan 0.000 0.513 121 F N 0.880 120.721 119.950 -0.183 0.000 2.397 121 F HA 0.382 4.909 4.527 0.000 0.000 0.331 121 F C 0.002 175.611 175.800 -0.318 0.000 1.090 121 F CA -0.903 56.923 58.000 -0.291 0.000 1.065 121 F CB 1.486 40.265 39.000 -0.367 0.000 1.184 121 F HN -0.342 nan 8.300 nan 0.000 0.499 122 S N 4.402 119.399 115.700 -1.171 0.000 2.526 122 S HA 0.419 4.889 4.470 0.000 0.000 0.293 122 S C 0.200 174.008 174.600 -1.320 0.000 1.092 122 S CA -0.583 57.070 58.200 -0.912 0.000 0.980 122 S CB 0.647 63.593 63.200 -0.424 0.000 1.048 122 S HN 0.590 nan 8.310 nan 0.000 0.483 123 F N 2.029 121.572 119.950 -0.679 0.000 2.748 123 F HA 0.227 4.754 4.527 0.000 0.000 0.299 123 F C 1.358 177.080 175.800 -0.129 0.000 1.154 123 F CA 0.474 58.285 58.000 -0.315 0.000 1.446 123 F CB 0.230 39.162 39.000 -0.114 0.000 1.112 123 F HN 0.494 nan 8.300 nan 0.000 0.584 124 Q N 0.371 120.132 119.800 -0.065 0.000 2.372 124 Q HA 0.489 4.829 4.340 0.000 0.000 0.273 124 Q C -0.695 175.216 176.000 -0.147 0.000 1.078 124 Q CA -0.810 54.927 55.803 -0.110 0.000 0.806 124 Q CB 3.132 31.748 28.738 -0.203 0.000 1.332 124 Q HN 0.288 nan 8.270 nan 0.000 0.435 125 E N 0.151 120.268 120.200 -0.138 0.000 2.447 125 E HA 0.699 5.050 4.350 0.000 0.000 0.279 125 E C -1.255 175.275 176.600 -0.116 0.000 1.053 125 E CA -1.148 55.181 56.400 -0.117 0.000 0.840 125 E CB 0.856 30.507 29.700 -0.082 0.000 1.409 125 E HN 0.555 nan 8.360 nan 0.000 0.461 126 A N 0.799 123.567 122.820 -0.087 0.000 2.520 126 A HA 0.157 4.477 4.320 0.000 0.000 0.235 126 A C 0.651 178.193 177.584 -0.070 0.000 1.065 126 A CA -0.213 51.779 52.037 -0.074 0.000 0.764 126 A CB 0.185 19.154 19.000 -0.053 0.000 1.002 126 A HN 0.607 nan 8.150 nan 0.000 0.502 127 L N 2.130 123.313 121.223 -0.067 0.000 2.127 127 L HA 0.248 4.589 4.340 0.000 0.000 0.203 127 L C 0.258 177.104 176.870 -0.040 0.000 1.080 127 L CA 1.396 56.201 54.840 -0.060 0.000 0.768 127 L CB 0.011 42.038 42.059 -0.053 0.000 0.924 127 L HN 0.609 nan 8.230 nan 0.000 0.444 128 I N 0.789 121.339 120.570 -0.033 0.000 2.466 128 I HA 0.286 4.456 4.170 0.000 0.000 0.289 128 I C 0.300 176.403 176.117 -0.024 0.000 1.026 128 I CA -0.468 60.818 61.300 -0.024 0.000 1.078 128 I CB 0.862 38.852 38.000 -0.017 0.000 1.249 128 I HN 0.080 nan 8.210 nan 0.000 0.429 129 E N 3.436 123.624 120.200 -0.021 0.000 2.529 129 E HA 0.352 4.702 4.350 0.000 0.000 0.259 129 E C 1.309 177.898 176.600 -0.018 0.000 0.966 129 E CA 0.499 56.887 56.400 -0.020 0.000 0.937 129 E CB -0.151 29.540 29.700 -0.016 0.000 0.923 129 E HN 1.298 nan 8.360 nan 0.000 0.468 130 G N 1.740 110.529 108.800 -0.019 0.000 2.179 130 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 130 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 130 G C 0.396 175.286 174.900 -0.017 0.000 0.977 130 G CA 0.408 45.498 45.100 -0.016 0.000 0.641 130 G HN 1.111 nan 8.290 nan 0.000 0.533 131 N N 0.762 119.449 118.700 -0.022 0.000 2.424 131 N HA 0.401 5.142 4.740 0.000 0.000 0.271 131 N C 0.658 176.146 175.510 -0.038 0.000 0.985 131 N CA -0.249 52.785 53.050 -0.026 0.000 0.921 131 N CB 1.006 39.479 38.487 -0.024 0.000 1.149 131 N HN 0.450 nan 8.380 nan 0.000 0.492 132 E N 1.950 122.124 120.200 -0.045 0.000 2.501 132 E HA 0.022 4.372 4.350 0.000 0.000 0.200 132 E C 0.677 177.217 176.600 -0.100 0.000 1.016 132 E CA -0.059 56.309 56.400 -0.053 0.000 0.921 132 E CB 0.880 30.557 29.700 -0.038 0.000 1.034 132 E HN 0.681 nan 8.360 nan 0.000 0.468 133 Q N 0.900 120.621 119.800 -0.131 0.000 2.389 133 Q HA 0.193 4.533 4.340 0.000 0.000 0.201 133 Q C 0.568 176.456 176.000 -0.186 0.000 0.956 133 Q CA 0.340 55.978 55.803 -0.274 0.000 0.871 133 Q CB 0.312 28.919 28.738 -0.217 0.000 0.990 133 Q HN 0.177 nan 8.270 nan 0.000 0.554 134 A N 1.219 123.991 122.820 -0.080 0.000 2.322 134 A HA 0.528 4.848 4.320 0.000 0.000 0.269 134 A C -0.608 176.952 177.584 -0.041 0.000 1.094 134 A CA -0.305 51.717 52.037 -0.025 0.000 0.807 134 A CB 0.474 19.468 19.000 -0.011 0.000 1.047 134 A HN 0.548 nan 8.150 nan 0.000 0.487 135 I N 0.799 121.339 120.570 -0.051 0.000 2.769 135 I HA 0.433 4.604 4.170 0.000 0.000 0.298 135 I C -1.552 174.477 176.117 -0.146 0.000 1.128 135 I CA -0.969 60.245 61.300 -0.142 0.000 1.031 135 I CB 2.048 39.868 38.000 -0.299 0.000 1.235 135 I HN 0.652 nan 8.210 nan 0.000 0.423 136 L N 6.383 127.504 121.223 -0.169 0.000 2.295 136 L HA 0.477 4.817 4.340 0.000 0.000 0.285 136 L C -0.977 175.772 176.870 -0.202 0.000 1.035 136 L CA 0.099 54.822 54.840 -0.194 0.000 0.806 136 L CB 0.966 42.893 42.059 -0.220 0.000 1.214 136 L HN 0.586 nan 8.230 nan 0.000 0.426 137 H N 3.175 122.055 119.070 -0.316 0.000 2.524 137 H HA 0.516 5.072 4.556 0.000 0.000 0.353 137 H C -1.720 173.474 175.328 -0.224 0.000 1.136 137 H CA -0.433 55.481 56.048 -0.223 0.000 1.193 137 H CB 1.080 30.728 29.762 -0.189 0.000 1.558 137 H HN 0.562 nan 8.280 nan 0.000 0.515 138 Y N 2.727 122.865 120.300 -0.271 0.000 2.341 138 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 138 Y C -0.307 175.517 175.900 -0.126 0.000 1.014 138 Y CA -0.611 57.447 58.100 -0.071 0.000 1.111 138 Y CB 1.378 39.914 38.460 0.127 0.000 1.194 138 Y HN 0.612 nan 8.280 nan 0.000 0.462 139 D N 1.695 122.173 120.400 0.131 0.000 2.481 139 D HA 0.430 5.071 4.640 0.000 0.000 0.244 139 D C -0.584 175.881 176.300 0.276 0.000 1.057 139 D CA -0.604 53.492 54.000 0.161 0.000 0.848 139 D CB 2.094 42.995 40.800 0.170 0.000 1.388 139 D HN 0.682 nan 8.370 nan 0.000 0.475 140 A N 2.349 125.356 122.820 0.312 0.000 2.580 140 A HA -0.081 4.239 4.320 0.000 0.000 0.244 140 A C 1.543 179.319 177.584 0.321 0.000 1.045 140 A CA 0.141 52.401 52.037 0.371 0.000 0.761 140 A CB -0.228 19.061 19.000 0.482 0.000 0.962 140 A HN 0.790 nan 8.150 nan 0.000 0.512 141 I N 1.890 122.612 120.570 0.253 0.000 2.361 141 I HA 0.050 4.220 4.170 0.000 0.000 0.251 141 I C 1.320 177.469 176.117 0.053 0.000 1.133 141 I CA 1.951 63.341 61.300 0.151 0.000 1.413 141 I CB 0.001 38.072 38.000 0.119 0.000 1.073 141 I HN 1.035 nan 8.210 nan 0.000 0.424 142 G N -0.821 107.965 108.800 -0.024 0.000 2.240 142 G HA2 -0.069 3.892 3.960 0.000 0.000 0.199 142 G HA3 -0.069 3.892 3.960 0.000 0.000 0.199 142 G C -0.935 173.681 174.900 -0.474 0.000 1.342 142 G CA -0.244 44.544 45.100 -0.520 0.000 1.145 142 G HN -0.035 nan 8.290 nan 0.000 0.477 143 V N 1.446 121.085 119.914 -0.457 0.000 2.461 143 V HA 0.581 4.701 4.120 0.000 0.000 0.275 143 V C 0.900 176.931 176.094 -0.105 0.000 1.047 143 V CA 0.152 62.304 62.300 -0.247 0.000 0.955 143 V CB 0.626 32.313 31.823 -0.227 0.000 0.988 143 V HN 1.595 nan 8.190 nan 0.000 0.471 144 V N 2.019 121.917 119.914 -0.027 0.000 2.864 144 V HA 1.020 5.140 4.120 0.000 0.000 0.314 144 V C 0.238 176.346 176.094 0.023 0.000 1.073 144 V CA -0.541 61.789 62.300 0.050 0.000 0.956 144 V CB 1.850 33.808 31.823 0.226 0.000 1.023 144 V HN 0.893 nan 8.190 nan 0.000 0.435 145 G N 3.106 111.929 108.800 0.039 0.000 2.343 145 G HA2 0.667 4.627 3.960 0.000 0.000 0.319 145 G HA3 0.667 4.627 3.960 0.000 0.000 0.319 145 G C -0.983 173.968 174.900 0.085 0.000 1.126 145 G CA -0.765 44.351 45.100 0.026 0.000 0.889 145 G HN 0.845 nan 8.290 nan 0.000 0.457 146 L N 2.797 124.061 121.223 0.070 0.000 2.356 146 L HA 0.574 4.914 4.340 0.000 0.000 0.277 146 L C -0.586 176.330 176.870 0.077 0.000 0.996 146 L CA -0.689 54.209 54.840 0.098 0.000 0.822 146 L CB 2.089 44.205 42.059 0.095 0.000 1.256 146 L HN 0.319 nan 8.230 nan 0.000 0.413 147 I N 2.572 123.195 120.570 0.089 0.000 2.478 147 I HA 0.421 4.591 4.170 0.000 0.000 0.287 147 I C -0.182 175.893 176.117 -0.069 0.000 1.042 147 I CA -0.268 61.075 61.300 0.071 0.000 1.067 147 I CB 2.468 40.614 38.000 0.243 0.000 1.233 147 I HN 0.616 nan 8.210 nan 0.000 0.431 148 T N 3.590 118.109 114.554 -0.059 0.000 2.924 148 T HA 0.733 5.084 4.350 0.000 0.000 0.291 148 T C -2.814 171.828 174.700 -0.095 0.000 1.045 148 T CA -1.941 60.094 62.100 -0.107 0.000 1.015 148 T CB 2.549 71.392 68.868 -0.043 0.000 1.103 148 T HN 0.234 nan 8.240 nan 0.000 0.496 149 P HA 0.415 nan 4.420 nan 0.000 0.325 149 P C 0.413 177.679 177.300 -0.058 0.000 1.298 149 P CA -0.765 62.244 63.100 -0.152 0.000 0.771 149 P CB 1.139 32.621 31.700 -0.364 0.000 1.389 150 W N 0.030 121.354 121.300 0.041 0.000 3.107 150 W HA 0.107 4.767 4.660 0.000 0.000 0.293 150 W C 0.877 177.410 176.519 0.022 0.000 1.239 150 W CA 0.282 57.648 57.345 0.036 0.000 1.653 150 W CB -1.481 27.999 29.460 0.034 0.000 1.068 150 W HN 0.212 nan 8.180 nan 0.000 0.615 151 N N 0.842 119.290 118.700 -0.419 0.000 2.290 151 N HA -0.174 4.566 4.740 0.000 0.000 0.179 151 N C -0.091 175.223 175.510 -0.327 0.000 1.016 151 N CA 0.715 53.541 53.050 -0.373 0.000 0.871 151 N CB -0.927 37.185 38.487 -0.626 0.000 0.987 151 N HN 0.233 nan 8.380 nan 0.000 0.431 152 W N 1.013 122.241 121.300 -0.119 0.000 1.590 152 W HA 0.447 5.108 4.660 0.000 0.000 0.299 152 W C -1.896 174.591 176.519 -0.053 0.000 0.872 152 W CA -1.520 55.782 57.345 -0.071 0.000 1.961 152 W CB 1.585 30.989 29.460 -0.093 0.000 2.140 152 W HN -0.033 nan 8.180 nan 0.000 0.433 153 P HA -0.245 nan 4.420 nan 0.000 0.215 153 P C 1.792 179.133 177.300 0.068 0.000 1.157 153 P CA 1.825 64.975 63.100 0.083 0.000 0.868 153 P CB 0.388 32.140 31.700 0.087 0.000 0.788 154 M N -0.800 118.864 119.600 0.108 0.000 2.288 154 M HA -0.049 4.431 4.480 0.000 0.000 0.266 154 M C 2.071 178.421 176.300 0.084 0.000 1.072 154 M CA 0.904 56.256 55.300 0.086 0.000 1.132 154 M CB -1.972 30.759 32.600 0.218 0.000 1.386 154 M HN 0.032 nan 8.290 nan 0.000 0.432 155 N N 0.567 119.360 118.700 0.155 0.000 2.036 155 N HA -0.236 4.504 4.740 0.000 0.000 0.195 155 N C 1.530 177.093 175.510 0.088 0.000 1.037 155 N CA 1.840 54.985 53.050 0.158 0.000 0.855 155 N CB 0.025 38.577 38.487 0.108 0.000 1.033 155 N HN 0.498 nan 8.380 nan 0.000 0.423 156 Q N -0.095 119.720 119.800 0.024 0.000 2.123 156 Q HA -0.009 4.332 4.340 0.000 0.000 0.199 156 Q C 2.287 178.252 176.000 -0.058 0.000 0.966 156 Q CA 0.935 56.715 55.803 -0.039 0.000 0.845 156 Q CB 0.148 28.856 28.738 -0.051 0.000 0.907 156 Q HN 0.195 nan 8.270 nan 0.000 0.439 157 V N 1.008 120.863 119.914 -0.099 0.000 2.307 157 V HA -0.260 3.861 4.120 0.000 0.000 0.245 157 V C 2.562 178.490 176.094 -0.276 0.000 1.045 157 V CA 2.177 64.352 62.300 -0.210 0.000 1.024 157 V CB -1.083 30.521 31.823 -0.365 0.000 0.651 157 V HN 0.616 nan 8.190 nan 0.000 0.449 158 T N -1.300 113.107 114.554 -0.246 0.000 2.788 158 T HA -0.158 4.192 4.350 0.000 0.000 0.268 158 T C 1.887 176.610 174.700 0.039 0.000 1.044 158 T CA 1.383 63.405 62.100 -0.131 0.000 1.139 158 T CB -0.571 68.283 68.868 -0.023 0.000 0.867 158 T HN 0.351 nan 8.240 nan 0.000 0.454 159 L N 0.202 121.468 121.223 0.072 0.000 2.261 159 L HA -0.050 4.290 4.340 0.000 0.000 0.216 159 L C 2.789 179.709 176.870 0.084 0.000 1.114 159 L CA 1.413 56.332 54.840 0.133 0.000 0.777 159 L CB -0.330 41.708 42.059 -0.036 0.000 0.910 159 L HN 0.355 nan 8.230 nan 0.000 0.440 160 K N -1.463 118.936 120.400 -0.001 0.000 2.240 160 K HA 0.046 4.367 4.320 0.000 0.000 0.202 160 K C 1.962 178.443 176.600 -0.198 0.000 1.053 160 K CA 0.370 56.672 56.287 0.024 0.000 0.973 160 K CB 0.195 32.749 32.500 0.090 0.000 0.924 160 K HN -0.019 nan 8.250 nan 0.000 0.477 161 V N 2.302 122.117 119.914 -0.164 0.000 2.379 161 V HA -0.190 3.930 4.120 0.000 0.000 0.245 161 V C 2.203 178.143 176.094 -0.256 0.000 1.044 161 V CA 1.240 63.455 62.300 -0.142 0.000 1.036 161 V CB -0.304 31.537 31.823 0.031 0.000 0.664 161 V HN 0.235 nan 8.190 nan 0.000 0.453 162 I N 0.923 121.310 120.570 -0.305 0.000 2.142 162 I HA -0.101 4.070 4.170 0.000 0.000 0.240 162 I C 0.164 175.903 176.117 -0.631 0.000 1.078 162 I CA 1.727 62.784 61.300 -0.405 0.000 1.343 162 I CB -2.696 35.088 38.000 -0.360 0.000 1.046 162 I HN 0.354 nan 8.210 nan 0.000 0.405 163 P HA -0.047 nan 4.420 nan 0.000 0.221 163 P C 1.522 178.508 177.300 -0.524 0.000 1.150 163 P CA 1.521 64.213 63.100 -0.682 0.000 0.800 163 P CB 0.097 31.503 31.700 -0.490 0.000 0.787 164 A N 0.367 122.665 122.820 -0.870 0.000 1.898 164 A HA -0.107 4.213 4.320 0.000 0.000 0.216 164 A C 2.394 179.848 177.584 -0.218 0.000 1.181 164 A CA 1.131 52.646 52.037 -0.870 0.000 0.620 164 A CB -1.567 16.786 19.000 -1.077 0.000 0.819 164 A HN 0.085 nan 8.150 nan 0.000 0.442 165 L N -0.588 120.547 121.223 -0.146 0.000 1.971 165 L HA -0.245 4.095 4.340 0.000 0.000 0.215 165 L C 2.620 179.592 176.870 0.170 0.000 1.072 165 L CA 1.586 56.505 54.840 0.131 0.000 0.758 165 L CB -0.684 41.400 42.059 0.041 0.000 0.889 165 L HN 0.379 nan 8.230 nan 0.000 0.433 166 L N -0.525 120.641 121.223 -0.094 0.000 2.083 166 L HA -0.176 4.164 4.340 0.000 0.000 0.209 166 L C 2.724 179.693 176.870 0.165 0.000 1.083 166 L CA 1.025 55.727 54.840 -0.231 0.000 0.752 166 L CB -0.679 40.964 42.059 -0.692 0.000 0.899 166 L HN 0.260 nan 8.230 nan 0.000 0.433 167 A N -0.418 122.505 122.820 0.173 0.000 2.121 167 A HA 0.129 4.450 4.320 0.000 0.000 0.218 167 A C 1.822 179.611 177.584 0.341 0.000 1.154 167 A CA 1.056 53.299 52.037 0.344 0.000 0.679 167 A CB -0.538 18.625 19.000 0.271 0.000 0.795 167 A HN 0.564 nan 8.150 nan 0.000 0.458 168 G N -2.453 106.498 108.800 0.250 0.000 2.141 168 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 168 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 168 G C 0.177 175.370 174.900 0.488 0.000 0.984 168 G CA -0.020 45.165 45.100 0.141 0.000 0.660 168 G HN 0.611 nan 8.290 nan 0.000 0.525 169 C N 1.201 120.806 119.300 0.508 0.000 2.520 169 C HA 0.826 5.286 4.460 0.000 0.000 0.376 169 C C 1.280 176.519 174.990 0.415 0.000 1.268 169 C CA 0.436 59.737 59.018 0.472 0.000 2.414 169 C CB 0.861 28.744 27.740 0.240 0.000 2.521 169 C HN 0.861 nan 8.230 nan 0.000 0.618 170 T N 0.593 115.318 114.554 0.285 0.000 2.949 170 T HA 0.839 5.189 4.350 0.000 0.000 0.287 170 T C -0.753 173.932 174.700 -0.024 0.000 1.034 170 T CA -0.634 61.492 62.100 0.045 0.000 1.018 170 T CB 1.509 70.421 68.868 0.073 0.000 1.135 170 T HN 0.866 nan 8.240 nan 0.000 0.532 171 M N -0.184 119.364 119.600 -0.087 0.000 2.534 171 M HA 0.671 5.151 4.480 0.000 0.000 0.280 171 M C -2.216 173.967 176.300 -0.194 0.000 1.217 171 M CA -1.143 54.099 55.300 -0.096 0.000 0.893 171 M CB 1.953 34.527 32.600 -0.044 0.000 1.730 171 M HN 0.393 nan 8.290 nan 0.000 0.483 172 V N 2.923 122.731 119.914 -0.177 0.000 2.409 172 V HA 0.517 4.637 4.120 0.000 0.000 0.291 172 V C -0.885 175.104 176.094 -0.176 0.000 1.020 172 V CA -0.630 61.527 62.300 -0.238 0.000 0.848 172 V CB 1.601 33.303 31.823 -0.201 0.000 0.990 172 V HN 0.766 nan 8.190 nan 0.000 0.430 173 L N 5.298 126.375 121.223 -0.243 0.000 2.275 173 L HA 0.560 4.900 4.340 0.000 0.000 0.288 173 L C -0.130 176.690 176.870 -0.083 0.000 1.046 173 L CA 0.094 54.878 54.840 -0.094 0.000 0.805 173 L CB 1.062 43.131 42.059 0.016 0.000 1.193 173 L HN 0.628 nan 8.230 nan 0.000 0.426 174 K N 7.864 128.249 120.400 -0.025 0.000 2.389 174 K HA 0.519 4.839 4.320 0.000 0.000 0.261 174 K C -2.675 173.948 176.600 0.038 0.000 1.014 174 K CA -1.805 54.474 56.287 -0.012 0.000 0.920 174 K CB 1.347 33.843 32.500 -0.006 0.000 1.149 174 K HN 0.446 nan 8.250 nan 0.000 0.444 175 P HA 0.039 nan 4.420 nan 0.000 0.293 175 P C -0.496 176.860 177.300 0.094 0.000 1.304 175 P CA -0.563 62.587 63.100 0.083 0.000 0.767 175 P CB 0.694 32.464 31.700 0.117 0.000 1.247 176 S N 0.022 115.793 115.700 0.118 0.000 2.531 176 S HA 0.014 4.484 4.470 0.000 0.000 0.279 176 S C 1.410 176.095 174.600 0.141 0.000 1.305 176 S CA -0.428 57.868 58.200 0.160 0.000 1.058 176 S CB -0.209 63.147 63.200 0.260 0.000 0.899 176 S HN 0.456 nan 8.310 nan 0.000 0.493 177 E N 5.345 125.614 120.200 0.115 0.000 2.347 177 E HA -0.138 4.212 4.350 0.000 0.000 0.196 177 E C 1.590 178.230 176.600 0.066 0.000 1.008 177 E CA 0.927 57.375 56.400 0.081 0.000 0.852 177 E CB -0.460 29.269 29.700 0.048 0.000 0.783 177 E HN 0.914 nan 8.360 nan 0.000 0.505 178 I N -2.416 118.193 120.570 0.065 0.000 3.578 178 I HA 0.370 4.540 4.170 0.000 0.000 0.295 178 I C 1.042 177.189 176.117 0.050 0.000 1.280 178 I CA 0.409 61.714 61.300 0.009 0.000 1.347 178 I CB 0.363 38.287 38.000 -0.126 0.000 1.051 178 I HN 0.020 nan 8.210 nan 0.000 0.460 179 A N 2.293 125.189 122.820 0.127 0.000 3.474 179 A HA 0.484 4.804 4.320 0.000 0.000 0.251 179 A C -2.215 175.453 177.584 0.139 0.000 1.062 179 A CA -0.531 51.589 52.037 0.139 0.000 0.945 179 A CB -0.040 19.085 19.000 0.209 0.000 1.296 179 A HN 0.196 nan 8.150 nan 0.000 0.592 180 P HA 0.057 nan 4.420 nan 0.000 0.239 180 P C 1.366 178.753 177.300 0.145 0.000 1.188 180 P CA 0.240 63.424 63.100 0.139 0.000 0.794 180 P CB 0.235 32.019 31.700 0.141 0.000 0.937 181 L N 0.604 121.896 121.223 0.116 0.000 2.083 181 L HA -0.143 4.197 4.340 0.000 0.000 0.209 181 L C 2.786 179.724 176.870 0.114 0.000 1.083 181 L CA 2.025 56.925 54.840 0.101 0.000 0.752 181 L CB -1.249 40.849 42.059 0.064 0.000 0.899 181 L HN 0.087 nan 8.230 nan 0.000 0.433 182 S N 0.390 116.157 115.700 0.113 0.000 2.368 182 S HA -0.179 4.291 4.470 0.000 0.000 0.225 182 S C 2.217 176.925 174.600 0.180 0.000 1.030 182 S CA 0.883 59.155 58.200 0.120 0.000 0.999 182 S CB -0.574 62.687 63.200 0.101 0.000 0.844 182 S HN 0.365 nan 8.310 nan 0.000 0.459 183 A N 2.063 124.997 122.820 0.190 0.000 1.933 183 A HA 0.064 4.384 4.320 0.000 0.000 0.218 183 A C 2.357 180.152 177.584 0.352 0.000 1.175 183 A CA 1.674 53.866 52.037 0.258 0.000 0.628 183 A CB -0.787 18.343 19.000 0.216 0.000 0.814 183 A HN 0.575 nan 8.150 nan 0.000 0.444 184 M N -1.290 118.496 119.600 0.310 0.000 2.175 184 M HA -0.094 4.386 4.480 0.000 0.000 0.264 184 M C 2.163 178.652 176.300 0.316 0.000 1.063 184 M CA 1.306 56.844 55.300 0.395 0.000 1.119 184 M CB -0.390 32.381 32.600 0.285 0.000 1.377 184 M HN 0.459 nan 8.290 nan 0.000 0.415 185 L N 0.024 121.365 121.223 0.197 0.000 2.083 185 L HA -0.140 4.200 4.340 0.000 0.000 0.209 185 L C 2.149 179.109 176.870 0.149 0.000 1.083 185 L CA 1.764 56.680 54.840 0.127 0.000 0.752 185 L CB -0.873 41.229 42.059 0.072 0.000 0.899 185 L HN 0.173 nan 8.230 nan 0.000 0.433 186 F N 0.392 120.382 119.950 0.066 0.000 2.161 186 F HA -0.192 4.335 4.527 0.000 0.000 0.300 186 F C 2.307 178.056 175.800 -0.086 0.000 1.089 186 F CA 1.516 59.528 58.000 0.020 0.000 1.282 186 F CB -0.584 38.442 39.000 0.043 0.000 1.010 186 F HN 0.179 nan 8.300 nan 0.000 0.485 187 A N 0.150 123.035 122.820 0.107 0.000 1.883 187 A HA -0.251 4.070 4.320 0.000 0.000 0.217 187 A C 2.127 179.559 177.584 -0.253 0.000 1.186 187 A CA 2.050 54.046 52.037 -0.068 0.000 0.624 187 A CB -0.964 18.157 19.000 0.200 0.000 0.822 187 A HN 0.558 nan 8.150 nan 0.000 0.444 188 E N -0.448 119.769 120.200 0.029 0.000 2.110 188 E HA -0.164 4.186 4.350 0.000 0.000 0.193 188 E C 1.877 178.411 176.600 -0.110 0.000 0.988 188 E CA 1.170 57.584 56.400 0.024 0.000 0.804 188 E CB -0.336 29.411 29.700 0.079 0.000 0.745 188 E HN 0.720 nan 8.360 nan 0.000 0.458 189 I N 0.585 121.043 120.570 -0.186 0.000 2.163 189 I HA -0.294 3.876 4.170 0.000 0.000 0.243 189 I C 2.139 178.072 176.117 -0.307 0.000 1.085 189 I CA 0.889 62.048 61.300 -0.235 0.000 1.347 189 I CB -0.121 37.719 38.000 -0.267 0.000 1.044 189 I HN 0.107 nan 8.210 nan 0.000 0.408 190 L N 0.313 121.237 121.223 -0.498 0.000 2.093 190 L HA -0.215 4.125 4.340 0.000 0.000 0.208 190 L C 2.073 178.794 176.870 -0.249 0.000 1.085 190 L CA 1.804 56.364 54.840 -0.466 0.000 0.755 190 L CB -0.750 40.882 42.059 -0.711 0.000 0.904 190 L HN 0.238 nan 8.230 nan 0.000 0.435 191 D N -0.579 119.673 120.400 -0.247 0.000 2.117 191 D HA -0.242 4.398 4.640 0.000 0.000 0.198 191 D C 2.155 178.455 176.300 -0.000 0.000 0.982 191 D CA 1.134 55.088 54.000 -0.076 0.000 0.828 191 D CB 0.095 40.831 40.800 -0.107 0.000 0.967 191 D HN 0.380 nan 8.370 nan 0.000 0.464 192 E N -0.640 119.546 120.200 -0.024 0.000 2.150 192 E HA -0.127 4.224 4.350 0.000 0.000 0.193 192 E C 1.700 178.313 176.600 0.023 0.000 0.985 192 E CA 0.817 57.222 56.400 0.009 0.000 0.814 192 E CB -0.161 29.537 29.700 -0.004 0.000 0.752 192 E HN 0.326 nan 8.360 nan 0.000 0.466 193 A N 0.475 123.298 122.820 0.004 0.000 2.239 193 A HA 0.253 4.573 4.320 0.000 0.000 0.209 193 A C 1.435 179.126 177.584 0.179 0.000 1.171 193 A CA 1.000 53.080 52.037 0.072 0.000 0.768 193 A CB -0.499 18.527 19.000 0.044 0.000 0.790 193 A HN 0.510 nan 8.150 nan 0.000 0.478 194 A N -2.386 120.506 122.820 0.121 0.000 2.872 194 A HA -0.154 4.166 4.320 0.000 0.000 0.273 194 A C 0.272 177.944 177.584 0.146 0.000 1.442 194 A CA 0.768 52.901 52.037 0.160 0.000 0.801 194 A CB -2.532 16.589 19.000 0.201 0.000 1.031 194 A HN 1.115 nan 8.150 nan 0.000 0.582 195 L N 0.643 121.824 121.223 -0.069 0.000 2.540 195 L HA 0.373 4.713 4.340 0.000 0.000 0.276 195 L C -1.606 175.079 176.870 -0.308 0.000 1.212 195 L CA -0.648 53.914 54.840 -0.464 0.000 0.893 195 L CB -0.078 41.717 42.059 -0.440 0.000 1.138 195 L HN 0.273 nan 8.230 nan 0.000 0.491 196 P HA 0.044 nan 4.420 nan 0.000 0.266 196 P C -0.724 176.474 177.300 -0.170 0.000 1.195 196 P CA -0.045 62.957 63.100 -0.163 0.000 0.768 196 P CB 0.345 31.996 31.700 -0.081 0.000 0.838 197 S N 1.970 117.613 115.700 -0.096 0.000 2.575 197 S HA 0.266 4.737 4.470 0.000 0.000 0.295 197 S C 1.595 176.110 174.600 -0.141 0.000 1.267 197 S CA 1.118 59.246 58.200 -0.120 0.000 1.074 197 S CB -0.691 62.454 63.200 -0.091 0.000 0.829 197 S HN 0.924 nan 8.310 nan 0.000 0.497 198 G N 1.844 110.535 108.800 -0.182 0.000 2.217 198 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 198 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 198 G C 0.789 175.579 174.900 -0.184 0.000 0.990 198 G CA 0.128 45.126 45.100 -0.171 0.000 0.627 198 G HN 0.607 nan 8.290 nan 0.000 0.522 199 V N -0.352 119.406 119.914 -0.260 0.000 2.307 199 V HA 0.239 4.359 4.120 0.000 0.000 0.245 199 V C 1.198 177.150 176.094 -0.238 0.000 1.045 199 V CA 2.177 64.224 62.300 -0.421 0.000 1.024 199 V CB -0.301 30.976 31.823 -0.909 0.000 0.651 199 V HN 0.563 nan 8.190 nan 0.000 0.449 200 F N 1.301 121.084 119.950 -0.277 0.000 2.507 200 F HA 0.565 5.092 4.527 0.000 0.000 0.325 200 F C -0.409 175.357 175.800 -0.056 0.000 1.116 200 F CA -0.930 56.978 58.000 -0.154 0.000 0.930 200 F CB 1.110 40.030 39.000 -0.134 0.000 1.146 200 F HN 0.010 nan 8.300 nan 0.000 0.447 201 N N 6.800 124.941 118.700 -0.932 0.000 2.225 201 N HA 0.477 5.218 4.740 0.000 0.000 0.298 201 N C -1.994 173.030 175.510 -0.810 0.000 1.076 201 N CA -0.621 52.030 53.050 -0.665 0.000 0.792 201 N CB 3.075 41.324 38.487 -0.397 0.000 1.498 201 N HN 0.720 nan 8.380 nan 0.000 0.474 202 L N 2.922 123.874 121.223 -0.452 0.000 2.376 202 L HA 0.631 4.971 4.340 0.000 0.000 0.275 202 L C -0.986 175.776 176.870 -0.180 0.000 0.987 202 L CA -0.746 53.941 54.840 -0.256 0.000 0.828 202 L CB 1.018 43.086 42.059 0.015 0.000 1.249 202 L HN 0.562 nan 8.230 nan 0.000 0.409 203 I N 1.111 121.501 120.570 -0.300 0.000 2.545 203 I HA 0.547 4.717 4.170 0.000 0.000 0.292 203 I C -0.899 174.942 176.117 -0.459 0.000 1.040 203 I CA -0.745 60.144 61.300 -0.686 0.000 1.068 203 I CB 2.030 39.565 38.000 -0.775 0.000 1.251 203 I HN 0.561 nan 8.210 nan 0.000 0.424 204 N N 2.695 121.110 118.700 -0.475 0.000 2.493 204 N HA 0.841 5.582 4.740 0.000 0.000 0.275 204 N C -0.084 175.364 175.510 -0.104 0.000 1.186 204 N CA 0.017 53.025 53.050 -0.069 0.000 0.978 204 N CB 1.606 40.221 38.487 0.214 0.000 1.184 204 N HN 1.031 nan 8.380 nan 0.000 0.487 205 G N -0.292 108.503 108.800 -0.008 0.000 2.313 205 G HA2 0.165 4.125 3.960 0.000 0.000 0.296 205 G HA3 0.165 4.125 3.960 0.000 0.000 0.296 205 G C -2.037 172.878 174.900 0.024 0.000 1.356 205 G CA -0.734 44.367 45.100 0.001 0.000 0.833 205 G HN 0.621 nan 8.290 nan 0.000 0.552 206 D N -1.008 119.411 120.400 0.032 0.000 2.494 206 D HA 0.596 5.236 4.640 0.000 0.000 0.259 206 D C 1.460 177.802 176.300 0.069 0.000 1.109 206 D CA 0.244 54.273 54.000 0.049 0.000 1.040 206 D CB 1.027 41.850 40.800 0.038 0.000 1.175 206 D HN 0.829 nan 8.370 nan 0.000 0.584 207 G N -0.599 108.251 108.800 0.082 0.000 2.394 207 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 207 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 207 G C 1.422 176.360 174.900 0.063 0.000 1.176 207 G CA 1.149 46.303 45.100 0.090 0.000 0.786 207 G HN 0.645 nan 8.290 nan 0.000 0.533 208 A N 0.501 123.354 122.820 0.054 0.000 1.969 208 A HA -0.019 4.301 4.320 0.000 0.000 0.218 208 A C 2.077 179.692 177.584 0.052 0.000 1.169 208 A CA 2.117 54.181 52.037 0.044 0.000 0.635 208 A CB -0.320 18.704 19.000 0.039 0.000 0.810 208 A HN 0.448 nan 8.150 nan 0.000 0.445 209 N N -0.831 117.904 118.700 0.059 0.000 2.531 209 N HA -0.019 4.721 4.740 0.000 0.000 0.223 209 N C 1.473 177.036 175.510 0.087 0.000 1.023 209 N CA 1.543 54.628 53.050 0.058 0.000 1.124 209 N CB -0.305 38.209 38.487 0.045 0.000 1.427 209 N HN 0.007 nan 8.380 nan 0.000 0.558 210 V N 0.679 120.637 119.914 0.074 0.000 2.358 210 V HA -0.017 4.103 4.120 0.000 0.000 0.246 210 V C 2.279 178.447 176.094 0.123 0.000 1.047 210 V CA 1.976 64.335 62.300 0.097 0.000 1.035 210 V CB -1.256 30.584 31.823 0.029 0.000 0.658 210 V HN 0.525 nan 8.190 nan 0.000 0.452 211 G N -0.161 108.695 108.800 0.094 0.000 2.421 211 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 211 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 211 G C 1.825 176.765 174.900 0.067 0.000 1.171 211 G CA 1.239 46.393 45.100 0.090 0.000 0.775 211 G HN 0.533 nan 8.290 nan 0.000 0.543 212 S N -0.224 115.515 115.700 0.066 0.000 2.368 212 S HA -0.137 4.333 4.470 0.000 0.000 0.225 212 S C 1.994 176.647 174.600 0.088 0.000 1.030 212 S CA 1.190 59.418 58.200 0.047 0.000 0.999 212 S CB -0.455 62.773 63.200 0.046 0.000 0.844 212 S HN 0.489 nan 8.310 nan 0.000 0.459 213 Y N 2.468 122.777 120.300 0.014 0.000 2.181 213 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 213 Y C 1.891 177.831 175.900 0.066 0.000 1.146 213 Y CA 1.049 59.172 58.100 0.038 0.000 1.164 213 Y CB -0.517 37.969 38.460 0.043 0.000 0.982 213 Y HN 0.131 nan 8.280 nan 0.000 0.515 214 L N -0.386 120.856 121.223 0.032 0.000 2.012 214 L HA -0.270 4.070 4.340 0.000 0.000 0.210 214 L C 2.648 179.483 176.870 -0.059 0.000 1.073 214 L CA 1.876 56.685 54.840 -0.051 0.000 0.748 214 L CB -1.040 41.017 42.059 -0.003 0.000 0.891 214 L HN 0.345 nan 8.230 nan 0.000 0.431 215 S N -0.254 115.424 115.700 -0.037 0.000 2.442 215 S HA -0.073 4.397 4.470 0.000 0.000 0.236 215 S C 1.765 176.325 174.600 -0.067 0.000 1.007 215 S CA 0.783 58.954 58.200 -0.049 0.000 0.965 215 S CB -0.220 62.943 63.200 -0.063 0.000 0.773 215 S HN 0.372 nan 8.310 nan 0.000 0.504 216 A N 0.371 123.135 122.820 -0.093 0.000 2.348 216 A HA 0.256 4.576 4.320 0.000 0.000 0.224 216 A C 0.712 178.193 177.584 -0.172 0.000 1.227 216 A CA -0.349 51.619 52.037 -0.115 0.000 0.885 216 A CB -0.425 18.519 19.000 -0.094 0.000 0.933 216 A HN 0.615 nan 8.150 nan 0.000 0.506 217 H N 1.525 120.417 119.070 -0.297 0.000 2.803 217 H HA 0.141 4.697 4.556 0.000 0.000 0.330 217 H C -1.698 173.516 175.328 -0.189 0.000 1.057 217 H CA -1.135 54.709 56.048 -0.341 0.000 1.458 217 H CB 1.506 31.021 29.762 -0.411 0.000 1.470 217 H HN 0.112 nan 8.280 nan 0.000 0.560 218 P HA -0.061 nan 4.420 nan 0.000 0.229 218 P C 0.349 177.668 177.300 0.031 0.000 1.160 218 P CA 0.727 63.767 63.100 -0.101 0.000 0.777 218 P CB 0.558 32.162 31.700 -0.161 0.000 0.814 219 D N -0.450 120.087 120.400 0.228 0.000 2.339 219 D HA 0.135 4.775 4.640 0.000 0.000 0.217 219 D C 0.679 176.989 176.300 0.017 0.000 1.050 219 D CA 0.283 54.358 54.000 0.124 0.000 0.856 219 D CB 0.168 41.056 40.800 0.146 0.000 0.922 219 D HN 0.260 nan 8.370 nan 0.000 0.518 220 L N 0.787 122.022 121.223 0.021 0.000 2.309 220 L HA 0.274 4.614 4.340 0.000 0.000 0.282 220 L C 1.364 178.212 176.870 -0.036 0.000 1.036 220 L CA -0.410 54.403 54.840 -0.043 0.000 0.806 220 L CB 2.133 44.161 42.059 -0.052 0.000 1.220 220 L HN -0.263 nan 8.230 nan 0.000 0.429 221 E N 2.839 123.009 120.200 -0.050 0.000 2.476 221 E HA 0.185 4.535 4.350 0.000 0.000 0.199 221 E C -0.338 176.248 176.600 -0.023 0.000 1.021 221 E CA 0.185 56.564 56.400 -0.036 0.000 0.907 221 E CB 1.024 30.696 29.700 -0.047 0.000 0.974 221 E HN 0.584 nan 8.360 nan 0.000 0.489 222 M N 0.614 120.205 119.600 -0.014 0.000 2.471 222 M HA 0.304 4.784 4.480 0.000 0.000 0.284 222 M C -2.131 174.173 176.300 0.008 0.000 1.203 222 M CA -0.513 54.778 55.300 -0.014 0.000 0.915 222 M CB 1.901 34.487 32.600 -0.023 0.000 1.734 222 M HN -0.303 nan 8.290 nan 0.000 0.485 223 I N 2.503 123.073 120.570 -0.001 0.000 2.418 223 I HA 0.357 4.527 4.170 0.000 0.000 0.287 223 I C -0.632 175.514 176.117 0.048 0.000 1.008 223 I CA -0.310 61.012 61.300 0.037 0.000 1.104 223 I CB 1.750 39.765 38.000 0.026 0.000 1.264 223 I HN 0.743 nan 8.210 nan 0.000 0.438 224 S N 7.288 123.050 115.700 0.103 0.000 2.438 224 S HA 0.589 5.059 4.470 0.000 0.000 0.316 224 S C -1.018 173.690 174.600 0.180 0.000 1.084 224 S CA -0.362 57.906 58.200 0.113 0.000 1.107 224 S CB 0.214 63.511 63.200 0.163 0.000 0.981 224 S HN 0.370 nan 8.310 nan 0.000 0.466 225 F N 4.023 123.982 119.950 0.014 0.000 2.529 225 F HA 0.599 5.126 4.527 0.000 0.000 0.320 225 F C -0.489 175.321 175.800 0.016 0.000 1.118 225 F CA -0.234 57.775 58.000 0.015 0.000 0.915 225 F CB 1.955 40.956 39.000 0.001 0.000 1.161 225 F HN 0.395 nan 8.300 nan 0.000 0.445 226 T N 4.697 118.807 114.554 -0.740 0.000 2.812 226 T HA 0.811 5.162 4.350 0.000 0.000 0.282 226 T C -0.134 173.961 174.700 -1.008 0.000 0.990 226 T CA -0.257 61.488 62.100 -0.592 0.000 0.960 226 T CB 1.231 69.927 68.868 -0.287 0.000 0.948 226 T HN 1.109 nan 8.240 nan 0.000 0.438 227 G N 1.773 110.205 108.800 -0.613 0.000 2.360 227 G HA2 0.444 4.404 3.960 0.000 0.000 0.276 227 G HA3 0.444 4.404 3.960 0.000 0.000 0.276 227 G C -0.674 174.253 174.900 0.045 0.000 1.256 227 G CA -0.360 44.537 45.100 -0.338 0.000 0.890 227 G HN 0.903 nan 8.290 nan 0.000 0.486 228 S N -0.631 115.160 115.700 0.151 0.000 2.592 228 S HA 0.459 4.929 4.470 0.000 0.000 0.271 228 S C 1.349 176.052 174.600 0.172 0.000 1.326 228 S CA 0.927 59.188 58.200 0.101 0.000 1.024 228 S CB 1.364 64.601 63.200 0.063 0.000 0.921 228 S HN 0.815 nan 8.310 nan 0.000 0.527 229 T N 2.111 116.748 114.554 0.138 0.000 2.720 229 T HA -0.126 4.224 4.350 0.000 0.000 0.268 229 T C 2.638 177.310 174.700 -0.045 0.000 1.037 229 T CA 2.032 64.171 62.100 0.065 0.000 1.144 229 T CB -0.808 68.128 68.868 0.113 0.000 0.864 229 T HN 0.817 nan 8.240 nan 0.000 0.444 230 R N 1.183 121.677 120.500 -0.010 0.000 2.083 230 R HA 0.196 4.536 4.340 0.000 0.000 0.237 230 R C 2.654 178.910 176.300 -0.073 0.000 1.137 230 R CA 1.990 58.062 56.100 -0.047 0.000 0.951 230 R CB -1.535 28.762 30.300 -0.004 0.000 0.851 230 R HN 0.531 nan 8.270 nan 0.000 0.434 231 A N 0.480 123.280 122.820 -0.033 0.000 1.933 231 A HA 0.149 4.469 4.320 0.000 0.000 0.218 231 A C 2.844 180.192 177.584 -0.392 0.000 1.175 231 A CA 1.618 53.578 52.037 -0.128 0.000 0.628 231 A CB -1.079 17.957 19.000 0.059 0.000 0.814 231 A HN 0.715 nan 8.150 nan 0.000 0.444 232 G N -0.155 108.472 108.800 -0.288 0.000 2.422 232 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 232 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 232 G C 1.653 176.387 174.900 -0.277 0.000 1.146 232 G CA 1.135 46.030 45.100 -0.341 0.000 0.769 232 G HN 0.588 nan 8.290 nan 0.000 0.547 233 K N 0.026 120.289 120.400 -0.227 0.000 2.057 233 K HA -0.067 4.253 4.320 0.000 0.000 0.207 233 K C 2.135 178.628 176.600 -0.178 0.000 1.049 233 K CA 1.358 57.522 56.287 -0.203 0.000 0.931 233 K CB -0.145 32.231 32.500 -0.206 0.000 0.714 233 K HN 0.262 nan 8.250 nan 0.000 0.440 234 D N 0.531 120.818 120.400 -0.187 0.000 2.144 234 D HA -0.105 4.536 4.640 0.000 0.000 0.200 234 D C 1.719 177.910 176.300 -0.181 0.000 0.978 234 D CA 0.727 54.633 54.000 -0.157 0.000 0.833 234 D CB 0.166 40.883 40.800 -0.139 0.000 0.961 234 D HN -0.042 nan 8.370 nan 0.000 0.470 235 I N 0.445 120.846 120.570 -0.282 0.000 2.163 235 I HA -0.220 3.950 4.170 0.000 0.000 0.243 235 I C 2.322 178.332 176.117 -0.179 0.000 1.085 235 I CA 1.035 62.168 61.300 -0.278 0.000 1.347 235 I CB -1.189 36.526 38.000 -0.477 0.000 1.044 235 I HN 0.024 nan 8.210 nan 0.000 0.408 236 S N 0.740 116.337 115.700 -0.172 0.000 2.368 236 S HA -0.210 4.260 4.470 0.000 0.000 0.225 236 S C 2.387 176.930 174.600 -0.095 0.000 1.030 236 S CA 2.007 60.136 58.200 -0.118 0.000 0.999 236 S CB -0.436 62.697 63.200 -0.111 0.000 0.844 236 S HN 0.617 nan 8.310 nan 0.000 0.459 237 K N 2.177 122.518 120.400 -0.099 0.000 2.026 237 K HA -0.056 4.264 4.320 0.000 0.000 0.208 237 K C 1.684 178.244 176.600 -0.067 0.000 1.048 237 K CA 1.739 57.981 56.287 -0.075 0.000 0.929 237 K CB -1.169 31.288 32.500 -0.072 0.000 0.713 237 K HN 0.354 nan 8.250 nan 0.000 0.439 238 N N 0.337 118.992 118.700 -0.075 0.000 2.244 238 N HA -0.015 4.725 4.740 0.000 0.000 0.183 238 N C 1.999 177.471 175.510 -0.063 0.000 1.016 238 N CA 1.463 54.475 53.050 -0.063 0.000 0.866 238 N CB -0.218 38.232 38.487 -0.062 0.000 0.980 238 N HN 0.524 nan 8.380 nan 0.000 0.430 239 A N 0.603 123.382 122.820 -0.068 0.000 2.067 239 A HA -0.037 4.283 4.320 0.000 0.000 0.217 239 A C 2.300 179.852 177.584 -0.052 0.000 1.156 239 A CA 1.296 53.297 52.037 -0.060 0.000 0.683 239 A CB -0.469 18.495 19.000 -0.061 0.000 0.808 239 A HN 0.403 nan 8.150 nan 0.000 0.455 240 S N 0.348 116.017 115.700 -0.051 0.000 2.402 240 S HA -0.182 4.288 4.470 0.000 0.000 0.229 240 S C 1.733 176.311 174.600 -0.038 0.000 1.021 240 S CA 1.217 59.392 58.200 -0.042 0.000 0.974 240 S CB -0.728 62.448 63.200 -0.041 0.000 0.800 240 S HN 0.642 nan 8.310 nan 0.000 0.484 241 N N 1.747 120.422 118.700 -0.041 0.000 2.453 241 N HA -0.081 4.659 4.740 0.000 0.000 0.183 241 N C 0.935 176.421 175.510 -0.040 0.000 1.041 241 N CA 1.664 54.691 53.050 -0.039 0.000 0.900 241 N CB -0.098 38.364 38.487 -0.041 0.000 0.961 241 N HN 0.798 nan 8.380 nan 0.000 0.443 242 T N -1.949 112.579 114.554 -0.043 0.000 3.129 242 T HA 0.277 4.628 4.350 0.000 0.000 0.267 242 T C 0.892 175.573 174.700 -0.031 0.000 1.018 242 T CA -0.307 61.769 62.100 -0.040 0.000 0.903 242 T CB -0.061 68.778 68.868 -0.048 0.000 1.067 242 T HN 0.166 nan 8.240 nan 0.000 0.549 243 L N 0.450 121.655 121.223 -0.030 0.000 3.678 243 L HA -0.208 4.132 4.340 0.000 0.000 0.425 243 L C 0.190 177.045 176.870 -0.025 0.000 1.240 243 L CA 0.370 55.195 54.840 -0.025 0.000 0.876 243 L CB -1.580 40.468 42.059 -0.019 0.000 1.766 243 L HN 0.404 nan 8.230 nan 0.000 0.917 244 K N 0.633 121.014 120.400 -0.031 0.000 2.319 244 K HA 0.223 4.543 4.320 0.000 0.000 0.265 244 K C 0.772 177.352 176.600 -0.033 0.000 1.000 244 K CA -0.546 55.722 56.287 -0.031 0.000 0.943 244 K CB 0.501 32.981 32.500 -0.034 0.000 0.950 244 K HN 0.159 nan 8.250 nan 0.000 0.485 245 R N 1.745 122.224 120.500 -0.035 0.000 2.489 245 R HA 0.073 4.414 4.340 0.000 0.000 0.287 245 R C -1.065 175.203 176.300 -0.054 0.000 1.053 245 R CA -0.154 55.918 56.100 -0.047 0.000 1.036 245 R CB 0.406 30.670 30.300 -0.061 0.000 0.966 245 R HN 0.277 nan 8.270 nan 0.000 0.432 246 V N 5.667 125.550 119.914 -0.051 0.000 2.407 246 V HA 0.271 4.391 4.120 0.000 0.000 0.291 246 V C -0.530 175.541 176.094 -0.040 0.000 1.018 246 V CA -0.783 61.492 62.300 -0.042 0.000 0.842 246 V CB 1.503 33.300 31.823 -0.043 0.000 0.996 246 V HN 0.865 nan 8.190 nan 0.000 0.426 247 C N 6.807 126.086 119.300 -0.035 0.000 2.281 247 C HA 0.670 5.131 4.460 0.000 0.000 0.323 247 C C 0.010 175.028 174.990 0.047 0.000 1.270 247 C CA -0.797 58.204 59.018 -0.029 0.000 1.559 247 C CB -0.016 27.665 27.740 -0.099 0.000 2.239 247 C HN 0.719 nan 8.230 nan 0.000 0.488 248 L N 3.737 124.997 121.223 0.062 0.000 2.333 248 L HA 0.515 4.855 4.340 0.000 0.000 0.280 248 L C -0.101 176.837 176.870 0.114 0.000 1.004 248 L CA -0.169 54.754 54.840 0.138 0.000 0.820 248 L CB 1.328 43.456 42.059 0.115 0.000 1.247 248 L HN 0.553 nan 8.230 nan 0.000 0.416 249 E N 5.328 125.602 120.200 0.125 0.000 2.141 249 E HA 0.507 4.857 4.350 0.000 0.000 0.259 249 E C -0.677 175.988 176.600 0.107 0.000 0.883 249 E CA -0.219 56.248 56.400 0.111 0.000 0.744 249 E CB 2.235 31.987 29.700 0.087 0.000 1.150 249 E HN 0.491 nan 8.360 nan 0.000 0.420 250 L N 0.213 121.522 121.223 0.144 0.000 2.664 250 L HA 0.650 4.990 4.340 0.000 0.000 0.253 250 L C 1.182 178.135 176.870 0.139 0.000 1.293 250 L CA -1.168 53.767 54.840 0.158 0.000 1.280 250 L CB 0.327 42.503 42.059 0.195 0.000 1.993 250 L HN 0.412 nan 8.230 nan 0.000 0.577 251 G N -1.495 107.396 108.800 0.152 0.000 2.563 251 G HA2 0.565 4.525 3.960 0.000 0.000 0.283 251 G HA3 0.565 4.525 3.960 0.000 0.000 0.283 251 G C -0.658 174.094 174.900 -0.247 0.000 1.309 251 G CA 0.082 45.167 45.100 -0.025 0.000 1.022 251 G HN 0.778 nan 8.290 nan 0.000 0.501 252 G N -1.699 106.762 108.800 -0.565 0.000 2.684 252 G HA2 0.509 4.470 3.960 0.000 0.000 0.290 252 G HA3 0.509 4.470 3.960 0.000 0.000 0.290 252 G C -1.283 173.247 174.900 -0.617 0.000 1.425 252 G CA -0.659 44.093 45.100 -0.580 0.000 0.822 252 G HN 0.577 nan 8.290 nan 0.000 0.482 253 K N 0.546 120.758 120.400 -0.314 0.000 3.207 253 K HA 0.457 4.778 4.320 0.000 0.000 0.166 253 K C 0.482 177.030 176.600 -0.086 0.000 1.079 253 K CA -0.167 56.029 56.287 -0.152 0.000 0.818 253 K CB 0.357 32.829 32.500 -0.047 0.000 0.967 253 K HN 0.832 nan 8.250 nan 0.000 0.594 254 G N 1.044 109.815 108.800 -0.048 0.000 2.265 254 G HA2 0.331 4.292 3.960 0.000 0.000 0.240 254 G HA3 0.331 4.292 3.960 0.000 0.000 0.240 254 G C -0.185 174.712 174.900 -0.004 0.000 1.270 254 G CA 0.017 45.134 45.100 0.027 0.000 0.901 254 G HN 0.553 nan 8.290 nan 0.000 0.507 255 A N 2.646 125.476 122.820 0.016 0.000 2.310 255 A HA 0.571 4.891 4.320 0.000 0.000 0.299 255 A C 0.308 177.947 177.584 0.092 0.000 1.147 255 A CA -0.697 51.341 52.037 0.002 0.000 0.818 255 A CB 0.838 19.822 19.000 -0.026 0.000 1.096 255 A HN 0.644 nan 8.150 nan 0.000 0.495 256 N N 2.283 121.006 118.700 0.038 0.000 2.564 256 N HA 0.351 5.091 4.740 0.000 0.000 0.248 256 N C -1.283 174.250 175.510 0.038 0.000 0.986 256 N CA -0.337 52.748 53.050 0.059 0.000 0.921 256 N CB 0.385 38.834 38.487 -0.063 0.000 1.136 256 N HN 0.527 nan 8.380 nan 0.000 0.509 257 I N 4.542 125.135 120.570 0.039 0.000 2.322 257 I HA 0.284 4.455 4.170 0.000 0.000 0.292 257 I C 0.118 176.246 176.117 0.018 0.000 1.060 257 I CA -0.241 61.039 61.300 -0.034 0.000 1.309 257 I CB 0.556 38.470 38.000 -0.144 0.000 1.415 257 I HN 0.313 nan 8.210 nan 0.000 0.492 258 I N 6.859 127.446 120.570 0.029 0.000 2.382 258 I HA 0.323 4.493 4.170 0.000 0.000 0.285 258 I C -0.317 175.815 176.117 0.025 0.000 1.007 258 I CA -0.454 60.889 61.300 0.072 0.000 1.142 258 I CB 0.811 38.850 38.000 0.065 0.000 1.289 258 I HN 0.325 nan 8.210 nan 0.000 0.453 259 F N 3.168 123.227 119.950 0.182 0.000 2.380 259 F HA 0.331 4.859 4.527 0.000 0.000 0.325 259 F C 1.640 177.477 175.800 0.062 0.000 1.136 259 F CA -0.025 58.067 58.000 0.153 0.000 1.171 259 F CB 1.170 40.264 39.000 0.157 0.000 1.230 259 F HN 0.534 nan 8.300 nan 0.000 0.554 260 A N 0.723 123.679 122.820 0.228 0.000 2.024 260 A HA -0.206 4.114 4.320 0.000 0.000 0.220 260 A C 1.448 179.102 177.584 0.116 0.000 1.164 260 A CA 1.909 54.017 52.037 0.117 0.000 0.643 260 A CB -0.955 18.090 19.000 0.076 0.000 0.806 260 A HN 0.769 nan 8.150 nan 0.000 0.451 261 D N -0.500 119.991 120.400 0.152 0.000 2.358 261 D HA 0.436 5.076 4.640 0.000 0.000 0.224 261 D C 0.505 176.864 176.300 0.098 0.000 1.123 261 D CA 0.293 54.350 54.000 0.095 0.000 0.833 261 D CB -0.648 40.185 40.800 0.056 0.000 0.946 261 D HN 0.378 nan 8.370 nan 0.000 0.505 262 A N 1.312 124.211 122.820 0.131 0.000 2.406 262 A HA 0.258 4.578 4.320 0.000 0.000 0.243 262 A C 0.717 178.341 177.584 0.066 0.000 1.082 262 A CA -0.358 51.745 52.037 0.111 0.000 0.786 262 A CB 0.162 19.237 19.000 0.125 0.000 1.029 262 A HN 0.437 nan 8.150 nan 0.000 0.495 263 D N 0.690 121.120 120.400 0.050 0.000 2.378 263 D HA -0.003 4.638 4.640 0.000 0.000 0.238 263 D C 1.107 177.420 176.300 0.022 0.000 1.180 263 D CA -0.200 53.818 54.000 0.029 0.000 0.895 263 D CB 0.510 41.320 40.800 0.016 0.000 1.192 263 D HN 0.425 nan 8.370 nan 0.000 0.438 264 I N 0.120 120.698 120.570 0.013 0.000 2.145 264 I HA -0.317 3.853 4.170 0.000 0.000 0.244 264 I C 1.859 177.978 176.117 0.004 0.000 1.075 264 I CA 1.886 63.191 61.300 0.009 0.000 1.332 264 I CB -0.342 37.661 38.000 0.004 0.000 1.033 264 I HN 0.466 nan 8.210 nan 0.000 0.410 265 D N 0.052 120.450 120.400 -0.003 0.000 2.328 265 D HA 0.120 4.760 4.640 0.000 0.000 0.226 265 D C 1.855 178.147 176.300 -0.013 0.000 1.066 265 D CA 0.614 54.607 54.000 -0.012 0.000 0.861 265 D CB 0.271 41.057 40.800 -0.022 0.000 0.912 265 D HN 0.281 nan 8.370 nan 0.000 0.521 266 A N -0.089 122.730 122.820 -0.001 0.000 1.877 266 A HA -0.137 4.183 4.320 0.000 0.000 0.216 266 A C 2.156 179.737 177.584 -0.005 0.000 1.186 266 A CA 0.913 52.954 52.037 0.006 0.000 0.620 266 A CB -0.653 18.368 19.000 0.035 0.000 0.822 266 A HN 0.363 nan 8.150 nan 0.000 0.443 267 L N -1.119 120.103 121.223 -0.002 0.000 1.994 267 L HA -0.264 4.077 4.340 0.000 0.000 0.208 267 L C 3.451 180.302 176.870 -0.032 0.000 1.071 267 L CA 1.874 56.707 54.840 -0.013 0.000 0.745 267 L CB -0.969 41.087 42.059 -0.004 0.000 0.892 267 L HN 0.628 nan 8.230 nan 0.000 0.431 268 Q N 0.396 120.181 119.800 -0.026 0.000 2.061 268 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 268 Q C 2.218 178.189 176.000 -0.047 0.000 0.984 268 Q CA 2.104 57.889 55.803 -0.030 0.000 0.846 268 Q CB -0.937 27.791 28.738 -0.017 0.000 0.902 268 Q HN 0.492 nan 8.270 nan 0.000 0.421 269 R N -0.339 120.132 120.500 -0.048 0.000 2.083 269 R HA -0.085 4.255 4.340 0.000 0.000 0.237 269 R C 2.595 178.855 176.300 -0.067 0.000 1.137 269 R CA 1.841 57.904 56.100 -0.062 0.000 0.951 269 R CB -0.935 29.330 30.300 -0.057 0.000 0.851 269 R HN 0.548 nan 8.270 nan 0.000 0.434 270 G N -0.182 108.573 108.800 -0.075 0.000 2.418 270 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 270 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 270 G C 1.387 176.174 174.900 -0.188 0.000 1.158 270 G CA 0.960 45.988 45.100 -0.121 0.000 0.771 270 G HN 0.244 nan 8.290 nan 0.000 0.545 271 V N 0.583 120.378 119.914 -0.198 0.000 2.323 271 V HA -0.123 3.997 4.120 0.000 0.000 0.244 271 V C 2.879 178.705 176.094 -0.447 0.000 1.041 271 V CA 1.891 63.971 62.300 -0.368 0.000 1.025 271 V CB -0.530 31.149 31.823 -0.240 0.000 0.656 271 V HN 0.281 nan 8.190 nan 0.000 0.451 272 R N -0.750 119.643 120.500 -0.178 0.000 2.103 272 R HA -0.226 4.115 4.340 0.000 0.000 0.242 272 R C 2.336 178.638 176.300 0.003 0.000 1.142 272 R CA 2.061 58.132 56.100 -0.048 0.000 0.960 272 R CB -0.577 29.715 30.300 -0.012 0.000 0.858 272 R HN 0.693 nan 8.270 nan 0.000 0.439 273 H N -0.657 118.311 119.070 -0.169 0.000 2.357 273 H HA -0.154 4.402 4.556 0.000 0.000 0.301 273 H C 2.294 177.561 175.328 -0.102 0.000 1.082 273 H CA 1.156 57.121 56.048 -0.139 0.000 1.342 273 H CB 0.042 29.665 29.762 -0.232 0.000 1.389 273 H HN 0.291 nan 8.280 nan 0.000 0.511 274 C N 0.628 119.825 119.300 -0.171 0.000 2.413 274 C HA -0.179 4.282 4.460 0.000 0.000 0.277 274 C C 2.257 177.248 174.990 0.002 0.000 1.265 274 C CA 0.960 59.838 59.018 -0.234 0.000 1.752 274 C CB -1.522 25.952 27.740 -0.444 0.000 1.998 274 C HN 0.595 nan 8.230 nan 0.000 0.489 275 F N -1.169 118.840 119.950 0.098 0.000 2.743 275 F HA 0.263 4.790 4.527 0.000 0.000 0.297 275 F C 0.993 176.874 175.800 0.135 0.000 1.131 275 F CA -0.777 57.280 58.000 0.094 0.000 1.426 275 F CB -1.517 37.531 39.000 0.080 0.000 1.116 275 F HN 0.196 nan 8.300 nan 0.000 0.583 276 Y N 2.335 122.760 120.300 0.209 0.000 2.702 276 Y HA 0.019 4.569 4.550 0.001 0.000 0.336 276 Y C 1.354 177.336 175.900 0.138 0.000 1.235 276 Y CA -0.094 58.106 58.100 0.168 0.000 1.492 276 Y CB -0.019 38.553 38.460 0.188 0.000 1.308 276 Y HN 0.226 nan 8.280 nan 0.000 0.589 277 N N 2.412 120.838 118.700 -0.456 0.000 2.708 277 N HA -0.287 4.454 4.740 0.000 0.000 0.249 277 N C 0.024 175.430 175.510 -0.174 0.000 1.097 277 N CA 1.416 54.216 53.050 -0.416 0.000 0.710 277 N CB -1.277 36.939 38.487 -0.451 0.000 1.032 277 N HN 0.688 nan 8.380 nan 0.000 0.551 278 S N -2.687 112.981 115.700 -0.052 0.000 3.533 278 S HA -0.135 4.335 4.470 0.000 0.000 0.347 278 S C 1.334 175.957 174.600 0.039 0.000 1.101 278 S CA 1.578 59.794 58.200 0.028 0.000 1.009 278 S CB -1.915 61.295 63.200 0.016 0.000 0.916 278 S HN 1.799 nan 8.310 nan 0.000 0.496 279 G N 0.050 108.877 108.800 0.045 0.000 2.159 279 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 279 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 279 G C -0.100 174.629 174.900 -0.285 0.000 0.977 279 G CA 0.444 45.539 45.100 -0.007 0.000 0.652 279 G HN 0.694 nan 8.290 nan 0.000 0.531 280 Q N 0.773 120.344 119.800 -0.381 0.000 3.041 280 Q HA 0.491 4.831 4.340 0.000 0.000 0.372 280 Q C -0.280 175.251 176.000 -0.782 0.000 1.241 280 Q CA 0.107 55.341 55.803 -0.949 0.000 1.010 280 Q CB 0.577 29.129 28.738 -0.309 0.000 1.467 280 Q HN 0.270 nan 8.270 nan 0.000 0.462 281 S N -0.161 115.192 115.700 -0.580 0.000 2.594 281 S HA 0.095 4.565 4.470 0.000 0.000 0.296 281 S C 0.907 175.529 174.600 0.036 0.000 1.124 281 S CA -0.850 57.352 58.200 0.003 0.000 1.011 281 S CB 0.987 64.353 63.200 0.276 0.000 1.016 281 S HN 0.725 nan 8.310 nan 0.000 0.485 282 C N 1.894 121.348 119.300 0.257 0.000 2.411 282 C HA -0.085 4.376 4.460 0.000 0.000 0.279 282 C C 1.857 176.952 174.990 0.175 0.000 1.288 282 C CA 1.109 60.312 59.018 0.308 0.000 1.764 282 C CB -1.363 26.538 27.740 0.267 0.000 1.974 282 C HN 0.918 nan 8.230 nan 0.000 0.498 283 N N 2.097 120.916 118.700 0.198 0.000 2.268 283 N HA 0.240 4.980 4.740 0.000 0.000 0.204 283 N C 0.285 175.867 175.510 0.121 0.000 1.124 283 N CA 0.517 53.668 53.050 0.169 0.000 0.838 283 N CB -0.462 38.171 38.487 0.244 0.000 0.994 283 N HN 0.724 nan 8.380 nan 0.000 0.489 284 A N 1.996 124.823 122.820 0.012 0.000 2.531 284 A HA 0.257 4.577 4.320 0.000 0.000 0.236 284 A C -2.050 175.374 177.584 -0.267 0.000 1.062 284 A CA -0.867 51.052 52.037 -0.197 0.000 0.760 284 A CB -0.211 18.717 19.000 -0.121 0.000 0.995 284 A HN 0.244 nan 8.150 nan 0.000 0.501 285 P HA 0.120 nan 4.420 nan 0.000 0.256 285 P C 0.519 177.644 177.300 -0.291 0.000 1.689 285 P CA 0.053 62.846 63.100 -0.512 0.000 1.124 285 P CB 0.048 31.145 31.700 -1.005 0.000 1.766 286 T N -0.020 114.435 114.554 -0.165 0.000 3.044 286 T HA 0.161 4.511 4.350 0.000 0.000 0.250 286 T C 0.791 175.448 174.700 -0.071 0.000 1.081 286 T CA 0.026 62.067 62.100 -0.098 0.000 1.040 286 T CB 0.069 68.906 68.868 -0.051 0.000 0.962 286 T HN 0.178 nan 8.240 nan 0.000 0.506 287 R N 1.135 121.579 120.500 -0.093 0.000 2.320 287 R HA 0.503 4.843 4.340 0.000 0.000 0.319 287 R C -0.974 175.311 176.300 -0.025 0.000 0.969 287 R CA -0.313 55.746 56.100 -0.068 0.000 0.857 287 R CB 1.351 31.540 30.300 -0.186 0.000 1.160 287 R HN 0.303 nan 8.270 nan 0.000 0.491 288 M N 5.426 125.037 119.600 0.019 0.000 2.063 288 M HA 0.316 4.796 4.480 0.000 0.000 0.348 288 M C -1.263 175.092 176.300 0.090 0.000 1.180 288 M CA -0.459 54.860 55.300 0.031 0.000 1.059 288 M CB 0.528 33.139 32.600 0.018 0.000 1.544 288 M HN 0.473 nan 8.290 nan 0.000 0.447 289 L N 6.586 127.865 121.223 0.094 0.000 2.276 289 L HA 0.549 4.889 4.340 0.000 0.000 0.286 289 L C -0.935 176.085 176.870 0.251 0.000 1.024 289 L CA -0.908 54.033 54.840 0.169 0.000 0.826 289 L CB 1.036 43.158 42.059 0.106 0.000 1.211 289 L HN 0.389 nan 8.230 nan 0.000 0.422 290 V N 2.177 122.182 119.914 0.151 0.000 2.459 290 V HA 0.223 4.344 4.120 0.000 0.000 0.295 290 V C 0.264 176.034 176.094 -0.539 0.000 1.029 290 V CA -0.787 61.492 62.300 -0.035 0.000 0.874 290 V CB 1.896 33.767 31.823 0.080 0.000 0.985 290 V HN 0.746 nan 8.190 nan 0.000 0.438 291 E N 2.351 122.031 120.200 -0.866 0.000 2.452 291 E HA -0.073 4.277 4.350 0.000 0.000 0.261 291 E C 1.013 177.296 176.600 -0.530 0.000 0.987 291 E CA 0.035 55.723 56.400 -1.186 0.000 0.926 291 E CB 0.793 30.116 29.700 -0.629 0.000 0.934 291 E HN 0.666 nan 8.360 nan 0.000 0.452 292 Q N 4.169 123.685 119.800 -0.472 0.000 2.096 292 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 292 Q C 1.833 177.790 176.000 -0.071 0.000 0.993 292 Q CA 2.693 58.365 55.803 -0.219 0.000 0.862 292 Q CB -0.522 28.116 28.738 -0.166 0.000 0.915 292 Q HN 0.722 nan 8.270 nan 0.000 0.416 293 A N 0.219 122.992 122.820 -0.079 0.000 1.997 293 A HA -0.173 4.148 4.320 0.000 0.000 0.221 293 A C 1.803 179.388 177.584 0.001 0.000 1.172 293 A CA 1.866 53.889 52.037 -0.023 0.000 0.645 293 A CB -0.944 18.046 19.000 -0.016 0.000 0.813 293 A HN 0.680 nan 8.150 nan 0.000 0.454 294 I N -5.759 114.809 120.570 -0.003 0.000 3.936 294 I HA 0.337 4.507 4.170 0.000 0.000 0.330 294 I C 1.544 177.698 176.117 0.062 0.000 1.509 294 I CA -0.356 60.956 61.300 0.020 0.000 1.126 294 I CB 0.025 38.033 38.000 0.014 0.000 1.115 294 I HN 0.100 nan 8.210 nan 0.000 0.424 295 Y N 2.578 122.832 120.300 -0.077 0.000 2.145 295 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 295 Y C 1.969 177.850 175.900 -0.032 0.000 1.145 295 Y CA 1.745 59.809 58.100 -0.061 0.000 1.148 295 Y CB -0.205 38.212 38.460 -0.071 0.000 0.981 295 Y HN 0.246 nan 8.280 nan 0.000 0.507 296 D N 0.077 120.411 120.400 -0.110 0.000 2.117 296 D HA -0.194 4.446 4.640 0.000 0.000 0.197 296 D C 2.166 178.390 176.300 -0.127 0.000 0.987 296 D CA 1.600 55.490 54.000 -0.183 0.000 0.829 296 D CB -0.347 40.401 40.800 -0.086 0.000 0.961 296 D HN 0.376 nan 8.370 nan 0.000 0.460 297 K N 0.673 121.037 120.400 -0.061 0.000 2.063 297 K HA -0.136 4.184 4.320 0.000 0.000 0.208 297 K C 1.997 178.570 176.600 -0.044 0.000 1.048 297 K CA 1.375 57.638 56.287 -0.040 0.000 0.928 297 K CB -0.052 32.439 32.500 -0.014 0.000 0.713 297 K HN 0.032 nan 8.250 nan 0.000 0.442 298 A N 1.267 124.063 122.820 -0.040 0.000 1.877 298 A HA -0.155 4.165 4.320 0.000 0.000 0.216 298 A C 2.099 179.646 177.584 -0.061 0.000 1.186 298 A CA 1.668 53.690 52.037 -0.024 0.000 0.620 298 A CB -0.617 18.405 19.000 0.037 0.000 0.822 298 A HN 0.361 nan 8.150 nan 0.000 0.443 299 I N 0.021 120.503 120.570 -0.146 0.000 2.163 299 I HA -0.283 3.887 4.170 0.000 0.000 0.243 299 I C 3.106 179.172 176.117 -0.086 0.000 1.085 299 I CA 1.944 63.155 61.300 -0.150 0.000 1.347 299 I CB -0.352 37.489 38.000 -0.264 0.000 1.044 299 I HN 0.436 nan 8.210 nan 0.000 0.408 300 K N 0.280 120.631 120.400 -0.082 0.000 2.097 300 K HA -0.146 4.174 4.320 0.000 0.000 0.205 300 K C 2.037 178.620 176.600 -0.028 0.000 1.050 300 K CA 2.140 58.396 56.287 -0.051 0.000 0.938 300 K CB -1.664 30.807 32.500 -0.048 0.000 0.718 300 K HN 0.359 nan 8.250 nan 0.000 0.442 301 T N 0.392 114.932 114.554 -0.025 0.000 2.737 301 T HA 0.062 4.413 4.350 0.000 0.000 0.265 301 T C 2.414 177.116 174.700 0.003 0.000 1.038 301 T CA 1.316 63.410 62.100 -0.009 0.000 1.144 301 T CB -0.476 68.385 68.868 -0.011 0.000 0.866 301 T HN 0.625 nan 8.240 nan 0.000 0.434 302 A N 1.829 124.648 122.820 -0.001 0.000 1.892 302 A HA -0.199 4.121 4.320 0.000 0.000 0.218 302 A C 2.216 179.838 177.584 0.062 0.000 1.188 302 A CA 2.192 54.245 52.037 0.025 0.000 0.631 302 A CB -0.634 18.376 19.000 0.016 0.000 0.822 302 A HN 0.499 nan 8.150 nan 0.000 0.447 303 K N -0.506 119.909 120.400 0.024 0.000 2.009 303 K HA -0.270 4.050 4.320 0.000 0.000 0.210 303 K C 1.863 178.479 176.600 0.028 0.000 1.049 303 K CA 2.082 58.379 56.287 0.017 0.000 0.929 303 K CB -0.345 32.147 32.500 -0.013 0.000 0.714 303 K HN 0.454 nan 8.250 nan 0.000 0.440 304 D N 0.122 120.534 120.400 0.020 0.000 2.092 304 D HA -0.176 4.465 4.640 0.000 0.000 0.193 304 D C 1.882 178.210 176.300 0.046 0.000 0.994 304 D CA 1.453 55.466 54.000 0.022 0.000 0.828 304 D CB 0.057 40.865 40.800 0.013 0.000 0.963 304 D HN 0.160 nan 8.370 nan 0.000 0.450 305 I N 0.872 121.484 120.570 0.070 0.000 2.179 305 I HA -0.188 3.982 4.170 0.000 0.000 0.242 305 I C 2.543 178.767 176.117 0.177 0.000 1.088 305 I CA 1.177 62.544 61.300 0.111 0.000 1.357 305 I CB -1.596 36.467 38.000 0.104 0.000 1.051 305 I HN 0.068 nan 8.210 nan 0.000 0.409 306 A N 0.770 123.728 122.820 0.230 0.000 1.873 306 A HA -0.246 4.074 4.320 0.000 0.000 0.218 306 A C 2.247 179.842 177.584 0.019 0.000 1.193 306 A CA 1.962 54.099 52.037 0.167 0.000 0.629 306 A CB -0.806 18.273 19.000 0.132 0.000 0.826 306 A HN 0.501 nan 8.150 nan 0.000 0.447 307 E N -0.466 119.745 120.200 0.019 0.000 2.153 307 E HA -0.152 4.199 4.350 0.000 0.000 0.194 307 E C 1.684 178.283 176.600 -0.002 0.000 0.988 307 E CA 1.204 57.599 56.400 -0.009 0.000 0.811 307 E CB -0.100 29.595 29.700 -0.009 0.000 0.746 307 E HN 0.584 nan 8.360 nan 0.000 0.466 308 K N 0.297 120.710 120.400 0.022 0.000 2.444 308 K HA 0.060 4.380 4.320 0.000 0.000 0.193 308 K C 0.069 176.691 176.600 0.037 0.000 1.024 308 K CA 0.257 56.560 56.287 0.026 0.000 1.077 308 K CB 0.534 33.055 32.500 0.035 0.000 0.833 308 K HN -0.085 nan 8.250 nan 0.000 0.517 309 T N 2.730 117.306 114.554 0.037 0.000 2.723 309 T HA 0.113 4.463 4.350 0.000 0.000 0.297 309 T C -0.035 174.666 174.700 0.002 0.000 0.925 309 T CA -0.384 61.742 62.100 0.044 0.000 1.030 309 T CB 0.832 69.723 68.868 0.039 0.000 0.905 309 T HN -0.009 nan 8.240 nan 0.000 0.502 310 Q N 2.147 121.967 119.800 0.034 0.000 2.306 310 Q HA 0.453 4.793 4.340 0.000 0.000 0.241 310 Q C -0.190 175.837 176.000 0.045 0.000 0.948 310 Q CA -0.368 55.447 55.803 0.019 0.000 0.886 310 Q CB 1.382 30.139 28.738 0.032 0.000 1.227 310 Q HN 0.398 nan 8.270 nan 0.000 0.457 311 V N 0.173 120.074 119.914 -0.021 0.000 2.555 311 V HA 0.920 5.040 4.120 0.000 0.000 0.302 311 V C 0.279 176.283 176.094 -0.150 0.000 1.038 311 V CA -0.459 61.838 62.300 -0.005 0.000 0.887 311 V CB 1.831 33.632 31.823 -0.037 0.000 0.991 311 V HN 0.885 nan 8.190 nan 0.000 0.434 312 G N 3.980 112.760 108.800 -0.034 0.000 2.559 312 G HA2 0.664 4.624 3.960 0.000 0.000 0.291 312 G HA3 0.664 4.624 3.960 0.000 0.000 0.291 312 G C -3.441 171.491 174.900 0.053 0.000 1.424 312 G CA -1.020 43.896 45.100 -0.306 0.000 0.786 312 G HN 0.479 nan 8.290 nan 0.000 0.485 313 P HA 0.172 nan 4.420 nan 0.000 0.272 313 P C 1.166 178.449 177.300 -0.029 0.000 1.230 313 P CA 0.435 63.516 63.100 -0.032 0.000 0.788 313 P CB 1.122 32.578 31.700 -0.407 0.000 0.949 314 G N 1.583 110.381 108.800 -0.003 0.000 2.442 314 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 314 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 314 G C 1.186 176.094 174.900 0.015 0.000 1.141 314 G CA 1.210 46.320 45.100 0.017 0.000 0.763 314 G HN 0.752 nan 8.290 nan 0.000 0.554 315 H N -0.906 118.205 119.070 0.068 0.000 2.524 315 H HA 0.245 4.801 4.556 0.000 0.000 0.282 315 H C 1.295 176.658 175.328 0.058 0.000 1.016 315 H CA 0.337 56.410 56.048 0.042 0.000 1.270 315 H CB -0.202 29.570 29.762 0.016 0.000 1.394 315 H HN 0.330 nan 8.280 nan 0.000 0.568 316 Q N 1.907 121.617 119.800 -0.151 0.000 2.288 316 Q HA 0.159 4.499 4.340 0.000 0.000 0.254 316 Q C 0.155 176.254 176.000 0.165 0.000 0.932 316 Q CA -0.006 55.803 55.803 0.010 0.000 0.902 316 Q CB 1.277 29.922 28.738 -0.155 0.000 1.203 316 Q HN 0.610 nan 8.270 nan 0.000 0.415 317 T N -0.670 113.960 114.554 0.126 0.000 2.766 317 T HA 0.591 4.942 4.350 0.000 0.000 0.295 317 T C 0.612 175.416 174.700 0.173 0.000 1.024 317 T CA 0.052 62.219 62.100 0.113 0.000 1.018 317 T CB 1.000 69.909 68.868 0.069 0.000 1.002 317 T HN 0.920 nan 8.240 nan 0.000 0.532 318 G N 1.357 110.219 108.800 0.104 0.000 2.462 318 G HA2 -0.010 3.950 3.960 0.000 0.000 0.685 318 G HA3 -0.010 3.950 3.960 0.000 0.000 0.685 318 G C -0.228 174.679 174.900 0.012 0.000 1.295 318 G CA -0.206 44.965 45.100 0.118 0.000 0.941 318 G HN 1.310 nan 8.290 nan 0.000 0.554 319 N N 0.024 118.750 118.700 0.044 0.000 2.321 319 N HA 0.087 4.827 4.740 0.000 0.000 0.242 319 N C 0.759 176.265 175.510 -0.006 0.000 1.141 319 N CA 0.367 53.408 53.050 -0.016 0.000 0.864 319 N CB -0.512 38.000 38.487 0.043 0.000 1.100 319 N HN 1.015 nan 8.380 nan 0.000 0.510 320 H N 0.211 119.292 119.070 0.018 0.000 2.745 320 H HA 0.182 4.738 4.556 0.000 0.000 0.373 320 H C 0.757 176.097 175.328 0.020 0.000 1.226 320 H CA -0.429 55.624 56.048 0.010 0.000 1.435 320 H CB 0.980 30.728 29.762 -0.023 0.000 1.461 320 H HN 0.226 nan 8.280 nan 0.000 0.616 321 I N -0.969 119.645 120.570 0.073 0.000 2.612 321 I HA 0.559 4.730 4.170 0.000 0.000 0.295 321 I C 0.577 176.776 176.117 0.137 0.000 1.011 321 I CA -0.697 60.618 61.300 0.025 0.000 1.326 321 I CB 1.248 39.277 38.000 0.047 0.000 1.427 321 I HN 0.605 nan 8.210 nan 0.000 0.537 322 G N 3.148 111.989 108.800 0.070 0.000 2.532 322 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 322 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 322 G C -2.644 172.333 174.900 0.129 0.000 1.349 322 G CA -1.340 43.847 45.100 0.144 0.000 1.038 322 G HN 0.612 nan 8.290 nan 0.000 0.518 323 P HA 0.218 nan 4.420 nan 0.000 0.274 323 P C 0.529 177.794 177.300 -0.060 0.000 1.256 323 P CA -0.229 62.713 63.100 -0.263 0.000 0.795 323 P CB 0.988 32.278 31.700 -0.683 0.000 1.038 324 V N -0.617 119.309 119.914 0.020 0.000 3.264 324 V HA 0.066 4.186 4.120 0.000 0.000 0.304 324 V C 1.594 177.692 176.094 0.007 0.000 1.086 324 V CA -0.125 62.209 62.300 0.055 0.000 1.090 324 V CB 0.360 32.251 31.823 0.114 0.000 1.112 324 V HN 0.381 nan 8.190 nan 0.000 0.472 325 V N 1.661 121.493 119.914 -0.135 0.000 2.548 325 V HA 0.102 4.222 4.120 0.000 0.000 0.249 325 V C 1.112 177.049 176.094 -0.262 0.000 1.055 325 V CA 1.880 64.015 62.300 -0.276 0.000 1.065 325 V CB 0.155 31.500 31.823 -0.798 0.000 0.681 325 V HN 1.403 nan 8.190 nan 0.000 0.462 326 S N -1.942 113.503 115.700 -0.425 0.000 2.607 326 S HA 0.433 4.904 4.470 0.000 0.000 0.273 326 S C 0.277 174.225 174.600 -1.088 0.000 1.148 326 S CA -0.099 57.667 58.200 -0.722 0.000 0.833 326 S CB 1.707 64.599 63.200 -0.513 0.000 1.130 326 S HN 0.050 nan 8.310 nan 0.000 0.470 327 K N 0.855 120.471 120.400 -1.307 0.000 2.026 327 K HA -0.001 4.319 4.320 0.000 0.000 0.208 327 K C 2.384 178.810 176.600 -0.290 0.000 1.048 327 K CA 2.674 58.480 56.287 -0.800 0.000 0.929 327 K CB -1.170 31.077 32.500 -0.422 0.000 0.713 327 K HN 0.819 nan 8.250 nan 0.000 0.439 328 E N 0.841 120.893 120.200 -0.246 0.000 2.077 328 E HA -0.201 4.149 4.350 0.000 0.000 0.193 328 E C 2.006 178.557 176.600 -0.082 0.000 0.989 328 E CA 1.538 57.867 56.400 -0.118 0.000 0.800 328 E CB -0.704 28.932 29.700 -0.106 0.000 0.746 328 E HN 0.420 nan 8.360 nan 0.000 0.452 329 Q N -1.197 118.524 119.800 -0.132 0.000 2.050 329 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 329 Q C 2.153 178.161 176.000 0.014 0.000 0.980 329 Q CA 1.686 57.463 55.803 -0.044 0.000 0.840 329 Q CB -0.637 28.050 28.738 -0.085 0.000 0.898 329 Q HN 0.800 nan 8.270 nan 0.000 0.424 330 Y N 2.325 122.542 120.300 -0.139 0.000 2.114 330 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 330 Y C 1.679 177.569 175.900 -0.018 0.000 1.165 330 Y CA 2.028 60.094 58.100 -0.057 0.000 1.148 330 Y CB -0.062 38.362 38.460 -0.059 0.000 0.972 330 Y HN 0.123 nan 8.280 nan 0.000 0.504 331 D N 0.065 120.513 120.400 0.080 0.000 2.117 331 D HA -0.154 4.486 4.640 0.000 0.000 0.197 331 D C 2.016 178.293 176.300 -0.039 0.000 0.987 331 D CA 1.502 55.514 54.000 0.020 0.000 0.829 331 D CB -0.238 40.600 40.800 0.064 0.000 0.961 331 D HN 0.396 nan 8.370 nan 0.000 0.460 332 K N 0.176 120.566 120.400 -0.016 0.000 2.057 332 K HA -0.055 4.265 4.320 0.000 0.000 0.207 332 K C 2.251 178.847 176.600 -0.006 0.000 1.049 332 K CA 0.672 56.961 56.287 0.004 0.000 0.931 332 K CB -0.023 32.496 32.500 0.031 0.000 0.714 332 K HN 0.149 nan 8.250 nan 0.000 0.440 333 I N 0.932 121.482 120.570 -0.034 0.000 2.252 333 I HA -0.268 3.902 4.170 0.000 0.000 0.245 333 I C 2.392 178.460 176.117 -0.081 0.000 1.102 333 I CA 0.925 62.207 61.300 -0.030 0.000 1.385 333 I CB -0.205 37.778 38.000 -0.028 0.000 1.064 333 I HN 0.159 nan 8.210 nan 0.000 0.414 334 Q N 0.389 120.063 119.800 -0.210 0.000 2.096 334 Q HA -0.290 4.051 4.340 0.000 0.000 0.204 334 Q C 1.774 177.740 176.000 -0.056 0.000 0.982 334 Q CA 2.069 57.763 55.803 -0.182 0.000 0.850 334 Q CB -0.633 27.939 28.738 -0.278 0.000 0.901 334 Q HN 0.534 nan 8.270 nan 0.000 0.422 335 D N 0.108 120.485 120.400 -0.038 0.000 2.117 335 D HA -0.115 4.525 4.640 0.000 0.000 0.197 335 D C 1.972 178.278 176.300 0.011 0.000 0.987 335 D CA 0.758 54.757 54.000 -0.002 0.000 0.829 335 D CB -0.072 40.731 40.800 0.005 0.000 0.961 335 D HN 0.145 nan 8.370 nan 0.000 0.460 336 L N -0.117 121.114 121.223 0.014 0.000 2.109 336 L HA -0.039 4.301 4.340 0.000 0.000 0.207 336 L C 2.460 179.342 176.870 0.020 0.000 1.086 336 L CA 0.501 55.352 54.840 0.018 0.000 0.760 336 L CB -0.210 41.872 42.059 0.037 0.000 0.910 336 L HN 0.164 nan 8.230 nan 0.000 0.437 337 I N -0.629 119.988 120.570 0.078 0.000 2.127 337 I HA -0.349 3.821 4.170 0.000 0.000 0.241 337 I C 2.655 178.882 176.117 0.183 0.000 1.075 337 I CA 1.228 62.652 61.300 0.206 0.000 1.334 337 I CB -0.204 37.910 38.000 0.190 0.000 1.040 337 I HN 0.298 nan 8.210 nan 0.000 0.405 338 Q N 1.039 120.898 119.800 0.098 0.000 2.112 338 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 338 Q C 2.323 178.352 176.000 0.049 0.000 0.987 338 Q CA 2.572 58.423 55.803 0.079 0.000 0.858 338 Q CB -0.411 28.356 28.738 0.048 0.000 0.905 338 Q HN 0.597 nan 8.270 nan 0.000 0.420 339 S N -1.380 114.326 115.700 0.010 0.000 2.383 339 S HA -0.121 4.350 4.470 0.000 0.000 0.229 339 S C 2.048 176.596 174.600 -0.086 0.000 1.030 339 S CA 1.269 59.456 58.200 -0.023 0.000 1.002 339 S CB -1.042 62.142 63.200 -0.025 0.000 0.829 339 S HN 0.513 nan 8.310 nan 0.000 0.467 340 G N 1.718 110.391 108.800 -0.212 0.000 2.418 340 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 340 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 340 G C 1.437 176.248 174.900 -0.149 0.000 1.158 340 G CA 0.946 45.729 45.100 -0.529 0.000 0.771 340 G HN 0.579 nan 8.290 nan 0.000 0.545 341 I N 1.145 121.782 120.570 0.112 0.000 2.127 341 I HA -0.151 4.019 4.170 0.000 0.000 0.241 341 I C 2.257 178.427 176.117 0.088 0.000 1.075 341 I CA 1.383 62.792 61.300 0.183 0.000 1.334 341 I CB -0.209 37.901 38.000 0.183 0.000 1.040 341 I HN 0.033 nan 8.210 nan 0.000 0.405 342 D N 0.645 121.077 120.400 0.054 0.000 2.178 342 D HA -0.160 4.481 4.640 0.000 0.000 0.201 342 D C 1.890 178.213 176.300 0.039 0.000 0.980 342 D CA 1.109 55.134 54.000 0.043 0.000 0.842 342 D CB -0.238 40.583 40.800 0.034 0.000 0.948 342 D HN 0.441 nan 8.370 nan 0.000 0.472 343 E N -0.523 119.692 120.200 0.025 0.000 2.502 343 E HA 0.184 4.534 4.350 0.000 0.000 0.194 343 E C 0.955 177.589 176.600 0.058 0.000 1.062 343 E CA 0.304 56.732 56.400 0.046 0.000 0.867 343 E CB 0.326 30.044 29.700 0.030 0.000 0.888 343 E HN 0.276 nan 8.360 nan 0.000 0.510 344 G N 1.108 109.939 108.800 0.052 0.000 2.131 344 G HA2 -0.275 3.685 3.960 0.000 0.000 0.223 344 G HA3 -0.275 3.685 3.960 0.000 0.000 0.223 344 G C 0.298 175.243 174.900 0.075 0.000 0.990 344 G CA -0.022 45.119 45.100 0.068 0.000 0.671 344 G HN 0.433 nan 8.290 nan 0.000 0.521 345 A N 0.047 122.906 122.820 0.065 0.000 2.386 345 A HA 0.669 4.989 4.320 0.000 0.000 0.248 345 A C 0.910 178.635 177.584 0.236 0.000 1.082 345 A CA 0.957 53.068 52.037 0.123 0.000 0.789 345 A CB 0.297 19.325 19.000 0.046 0.000 1.025 345 A HN 0.888 nan 8.150 nan 0.000 0.490 346 T N 2.557 117.245 114.554 0.223 0.000 2.769 346 T HA 0.255 4.605 4.350 0.000 0.000 0.293 346 T C 0.086 174.904 174.700 0.197 0.000 0.931 346 T CA 0.100 62.307 62.100 0.178 0.000 1.139 346 T CB -0.168 68.767 68.868 0.112 0.000 0.881 346 T HN 0.478 nan 8.240 nan 0.000 0.532 347 L N 6.580 127.867 121.223 0.107 0.000 2.385 347 L HA 0.199 4.539 4.340 0.000 0.000 0.281 347 L C 0.962 177.755 176.870 -0.128 0.000 1.106 347 L CA 0.418 55.174 54.840 -0.140 0.000 0.856 347 L CB 0.160 42.150 42.059 -0.116 0.000 1.186 347 L HN 0.515 nan 8.230 nan 0.000 0.453 348 V N 3.248 123.060 119.914 -0.171 0.000 2.500 348 V HA 0.129 4.249 4.120 0.000 0.000 0.243 348 V C 1.044 177.076 176.094 -0.104 0.000 1.039 348 V CA 1.459 63.699 62.300 -0.101 0.000 1.053 348 V CB -0.222 31.559 31.823 -0.070 0.000 0.695 348 V HN 0.902 nan 8.190 nan 0.000 0.463 349 T N -2.654 111.812 114.554 -0.147 0.000 2.718 349 T HA 0.537 4.887 4.350 0.000 0.000 0.306 349 T C -0.069 174.534 174.700 -0.162 0.000 1.485 349 T CA 0.625 62.654 62.100 -0.119 0.000 0.997 349 T CB 1.133 69.959 68.868 -0.070 0.000 1.504 349 T HN 1.224 nan 8.240 nan 0.000 0.497 350 G N 0.360 109.085 108.800 -0.125 0.000 2.569 350 G HA2 0.388 4.348 3.960 0.000 0.000 0.259 350 G HA3 0.388 4.348 3.960 0.000 0.000 0.259 350 G C 0.719 175.542 174.900 -0.127 0.000 1.263 350 G CA 0.595 45.620 45.100 -0.126 0.000 0.928 350 G HN 2.493 nan 8.290 nan 0.000 0.572 351 G N -3.175 105.563 108.800 -0.104 0.000 2.302 351 G HA2 0.615 4.576 3.960 0.000 0.000 0.264 351 G HA3 0.615 4.576 3.960 0.000 0.000 0.264 351 G C 0.177 175.075 174.900 -0.004 0.000 1.335 351 G CA 0.749 45.817 45.100 -0.052 0.000 0.982 351 G HN 2.737 nan 8.290 nan 0.000 0.473 352 T N -1.276 113.290 114.554 0.021 0.000 2.882 352 T HA 0.717 5.067 4.350 0.000 0.000 0.287 352 T C 1.040 175.767 174.700 0.046 0.000 1.014 352 T CA 1.027 63.140 62.100 0.023 0.000 1.049 352 T CB 1.153 70.041 68.868 0.033 0.000 1.001 352 T HN 2.750 nan 8.240 nan 0.000 0.525 353 G N 0.687 109.537 108.800 0.083 0.000 2.707 353 G HA2 -0.061 3.900 3.960 0.000 0.000 0.686 353 G HA3 -0.061 3.900 3.960 0.000 0.000 0.686 353 G C -0.673 174.347 174.900 0.199 0.000 1.315 353 G CA -0.661 44.534 45.100 0.159 0.000 0.832 353 G HN 0.991 nan 8.290 nan 0.000 0.573 354 L N 1.674 123.019 121.223 0.203 0.000 2.456 354 L HA 0.316 4.656 4.340 0.000 0.000 0.272 354 L C -1.333 175.588 176.870 0.086 0.000 1.189 354 L CA -1.401 53.544 54.840 0.174 0.000 0.846 354 L CB 0.540 42.669 42.059 0.116 0.000 1.111 354 L HN 0.428 nan 8.230 nan 0.000 0.475 355 P HA 0.024 nan 4.420 nan 0.000 0.269 355 P C -0.339 176.937 177.300 -0.039 0.000 1.209 355 P CA -0.488 62.606 63.100 -0.011 0.000 0.776 355 P CB 0.453 32.124 31.700 -0.049 0.000 0.876 356 M N 2.240 121.815 119.600 -0.042 0.000 2.261 356 M HA 0.256 4.736 4.480 0.000 0.000 0.350 356 M C 1.349 177.607 176.300 -0.070 0.000 1.343 356 M CA 2.109 57.383 55.300 -0.044 0.000 1.003 356 M CB -1.022 31.554 32.600 -0.040 0.000 1.848 356 M HN 0.744 nan 8.290 nan 0.000 0.456 357 G N 3.518 112.280 108.800 -0.063 0.000 2.234 357 G HA2 -0.184 3.777 3.960 0.000 0.000 0.235 357 G HA3 -0.184 3.777 3.960 0.000 0.000 0.235 357 G C 0.094 174.934 174.900 -0.100 0.000 0.997 357 G CA 0.101 45.154 45.100 -0.079 0.000 0.623 357 G HN 0.609 nan 8.290 nan 0.000 0.514 358 M N 1.189 120.719 119.600 -0.116 0.000 2.146 358 M HA 0.581 5.061 4.480 0.000 0.000 0.357 358 M C 1.237 177.506 176.300 -0.051 0.000 1.261 358 M CA 0.725 55.942 55.300 -0.138 0.000 1.106 358 M CB 0.772 33.240 32.600 -0.220 0.000 1.612 358 M HN 0.501 nan 8.290 nan 0.000 0.470 359 E N 4.573 124.749 120.200 -0.039 0.000 2.251 359 E HA 0.062 4.413 4.350 0.000 0.000 0.194 359 E C 0.741 177.328 176.600 -0.022 0.000 0.964 359 E CA 0.728 57.112 56.400 -0.026 0.000 0.868 359 E CB 0.567 30.248 29.700 -0.031 0.000 0.828 359 E HN 0.793 nan 8.360 nan 0.000 0.481 360 R N -3.198 117.296 120.500 -0.010 0.000 2.781 360 R HA 0.675 5.015 4.340 0.000 0.000 0.269 360 R C 0.202 176.488 176.300 -0.024 0.000 1.025 360 R CA -0.447 55.620 56.100 -0.056 0.000 0.914 360 R CB 1.203 31.453 30.300 -0.083 0.000 1.236 360 R HN 0.907 nan 8.270 nan 0.000 0.465 361 G N -0.119 108.502 108.800 -0.299 0.000 2.663 361 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 361 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 361 G C -1.234 173.243 174.900 -0.705 0.000 1.246 361 G CA -0.615 44.104 45.100 -0.634 0.000 0.795 361 G HN 0.479 nan 8.290 nan 0.000 0.627 362 Y N 0.515 120.489 120.300 -0.544 0.000 2.930 362 Y HA 0.432 4.982 4.550 0.000 0.000 0.386 362 Y C 0.711 176.447 175.900 -0.272 0.000 1.185 362 Y CA -1.106 56.730 58.100 -0.440 0.000 1.922 362 Y CB -0.688 37.614 38.460 -0.262 0.000 2.006 362 Y HN 0.416 nan 8.280 nan 0.000 0.431 363 Y N -0.490 119.854 120.300 0.072 0.000 2.336 363 Y HA 0.414 4.964 4.550 0.000 0.000 0.335 363 Y C 0.302 176.353 175.900 0.251 0.000 1.046 363 Y CA -0.947 57.225 58.100 0.120 0.000 1.198 363 Y CB 0.696 39.171 38.460 0.024 0.000 1.182 363 Y HN -0.056 nan 8.280 nan 0.000 0.502 364 V N 4.932 125.040 119.914 0.323 0.000 2.547 364 V HA 0.452 4.572 4.120 0.000 0.000 0.299 364 V C -0.039 176.111 176.094 0.095 0.000 1.040 364 V CA -1.436 60.986 62.300 0.204 0.000 0.913 364 V CB 1.607 33.501 31.823 0.118 0.000 0.992 364 V HN 0.666 nan 8.190 nan 0.000 0.449 365 R N 4.181 124.703 120.500 0.037 0.000 2.389 365 R HA 0.301 4.641 4.340 0.000 0.000 0.295 365 R C -2.528 173.683 176.300 -0.149 0.000 1.075 365 R CA -1.523 54.549 56.100 -0.046 0.000 1.005 365 R CB 0.359 30.634 30.300 -0.041 0.000 0.987 365 R HN 0.441 nan 8.270 nan 0.000 0.452 366 P HA -0.037 nan 4.420 nan 0.000 0.260 366 P C -0.907 176.170 177.300 -0.371 0.000 1.185 366 P CA 0.602 63.332 63.100 -0.617 0.000 0.763 366 P CB 0.702 31.891 31.700 -0.852 0.000 0.776 367 T N 2.828 117.247 114.554 -0.225 0.000 2.861 367 T HA 0.472 4.823 4.350 0.000 0.000 0.287 367 T C -0.508 174.210 174.700 0.031 0.000 1.003 367 T CA -0.458 61.576 62.100 -0.109 0.000 0.977 367 T CB 1.252 70.063 68.868 -0.094 0.000 0.996 367 T HN -0.068 nan 8.240 nan 0.000 0.448 368 V N 3.605 123.463 119.914 -0.093 0.000 2.487 368 V HA 0.592 4.712 4.120 0.000 0.000 0.298 368 V C -1.097 174.857 176.094 -0.232 0.000 1.028 368 V CA -0.853 61.439 62.300 -0.013 0.000 0.860 368 V CB 1.244 33.102 31.823 0.059 0.000 0.991 368 V HN 0.787 nan 8.190 nan 0.000 0.427 369 F N 2.602 122.606 119.950 0.090 0.000 2.480 369 F HA 0.857 5.385 4.527 0.000 0.000 0.329 369 F C 0.532 176.383 175.800 0.085 0.000 1.091 369 F CA -0.332 57.714 58.000 0.076 0.000 0.972 369 F CB 1.994 41.041 39.000 0.078 0.000 1.150 369 F HN 0.602 nan 8.300 nan 0.000 0.467 370 A N 0.789 123.771 122.820 0.270 0.000 2.437 370 A HA 0.634 4.954 4.320 0.000 0.000 0.292 370 A C -0.667 177.065 177.584 0.247 0.000 1.173 370 A CA -0.762 51.413 52.037 0.231 0.000 0.785 370 A CB 0.659 19.718 19.000 0.098 0.000 1.351 370 A HN 0.833 nan 8.150 nan 0.000 0.431 371 D N -0.604 119.980 120.400 0.307 0.000 2.708 371 D HA -0.129 4.511 4.640 0.000 0.000 0.236 371 D C -0.177 176.189 176.300 0.110 0.000 1.146 371 D CA 1.022 55.146 54.000 0.207 0.000 0.662 371 D CB -1.796 39.109 40.800 0.175 0.000 1.059 371 D HN 0.326 nan 8.370 nan 0.000 0.428 372 V N 0.269 120.248 119.914 0.109 0.000 2.649 372 V HA 0.183 4.303 4.120 0.000 0.000 0.292 372 V C 0.912 176.949 176.094 -0.094 0.000 1.055 372 V CA 0.003 62.320 62.300 0.029 0.000 1.023 372 V CB 1.842 33.735 31.823 0.118 0.000 0.992 372 V HN -0.020 nan 8.190 nan 0.000 0.480 373 K N 4.513 124.757 120.400 -0.259 0.000 2.267 373 K HA 0.421 4.742 4.320 0.000 0.000 0.246 373 K C -1.995 174.161 176.600 -0.739 0.000 0.954 373 K CA -2.107 53.929 56.287 -0.419 0.000 0.824 373 K CB 1.760 34.049 32.500 -0.352 0.000 1.167 373 K HN 0.171 nan 8.250 nan 0.000 0.431 374 P HA -0.181 nan 4.420 nan 0.000 0.218 374 P C 0.853 177.888 177.300 -0.442 0.000 1.146 374 P CA 1.399 63.814 63.100 -1.142 0.000 0.813 374 P CB 0.000 31.333 31.700 -0.611 0.000 0.778 375 H N -2.745 116.197 119.070 -0.213 0.000 2.548 375 H HA 0.195 4.751 4.556 0.000 0.000 0.268 375 H C 0.610 175.923 175.328 -0.025 0.000 0.975 375 H CA -0.034 55.968 56.048 -0.077 0.000 1.195 375 H CB -0.648 29.074 29.762 -0.066 0.000 1.397 375 H HN 0.141 nan 8.280 nan 0.000 0.572 376 M N 1.445 120.774 119.600 -0.452 0.000 2.243 376 M HA 0.136 4.616 4.480 0.000 0.000 0.341 376 M C 1.476 177.768 176.300 -0.014 0.000 1.130 376 M CA -0.053 55.116 55.300 -0.220 0.000 1.162 376 M CB 1.354 33.781 32.600 -0.289 0.000 1.497 376 M HN 0.096 nan 8.290 nan 0.000 0.456 377 R N 1.562 122.064 120.500 0.003 0.000 2.105 377 R HA -0.163 4.177 4.340 0.000 0.000 0.239 377 R C 1.873 178.194 176.300 0.036 0.000 1.135 377 R CA 1.715 57.836 56.100 0.034 0.000 0.967 377 R CB -0.689 29.623 30.300 0.020 0.000 0.861 377 R HN 0.760 nan 8.270 nan 0.000 0.442 378 I N -2.709 117.845 120.570 -0.025 0.000 2.614 378 I HA -0.138 4.032 4.170 0.000 0.000 0.258 378 I C 1.994 178.148 176.117 0.061 0.000 1.189 378 I CA 1.190 62.473 61.300 -0.028 0.000 1.462 378 I CB -0.376 37.510 38.000 -0.191 0.000 1.092 378 I HN -0.039 nan 8.210 nan 0.000 0.442 379 F N 2.219 122.131 119.950 -0.064 0.000 2.234 379 F HA 0.045 4.572 4.527 0.000 0.000 0.296 379 F C 2.569 178.380 175.800 0.019 0.000 1.089 379 F CA 1.288 59.270 58.000 -0.029 0.000 1.343 379 F CB -0.024 38.937 39.000 -0.065 0.000 1.040 379 F HN -0.156 nan 8.300 nan 0.000 0.498 380 R N -0.138 120.471 120.500 0.182 0.000 2.175 380 R HA 0.149 4.490 4.340 0.000 0.000 0.202 380 R C 0.078 176.468 176.300 0.150 0.000 1.018 380 R CA 0.277 56.468 56.100 0.152 0.000 1.029 380 R CB -0.064 30.340 30.300 0.173 0.000 0.959 380 R HN 0.276 nan 8.270 nan 0.000 0.480 381 E N 1.461 121.741 120.200 0.133 0.000 2.204 381 E HA 0.104 4.454 4.350 0.000 0.000 0.276 381 E C -0.902 175.782 176.600 0.140 0.000 0.974 381 E CA -0.340 56.158 56.400 0.163 0.000 0.815 381 E CB 1.742 31.515 29.700 0.121 0.000 1.119 381 E HN 0.027 nan 8.360 nan 0.000 0.393 382 E N 2.893 123.189 120.200 0.161 0.000 2.299 382 E HA 0.026 4.376 4.350 0.000 0.000 0.272 382 E C 0.215 176.907 176.600 0.154 0.000 1.043 382 E CA 0.039 56.498 56.400 0.097 0.000 0.895 382 E CB 0.518 30.223 29.700 0.008 0.000 1.011 382 E HN 0.528 nan 8.360 nan 0.000 0.432 383 I N 4.220 124.901 120.570 0.184 0.000 2.731 383 I HA -0.003 4.167 4.170 0.000 0.000 0.260 383 I C 0.578 176.888 176.117 0.321 0.000 1.138 383 I CA 0.059 61.477 61.300 0.197 0.000 1.461 383 I CB 0.091 38.184 38.000 0.154 0.000 1.128 383 I HN 0.746 nan 8.210 nan 0.000 0.438 384 F N 1.356 121.361 119.950 0.091 0.000 3.074 384 F HA -0.222 4.305 4.527 0.000 0.000 0.289 384 F C 0.605 176.493 175.800 0.148 0.000 0.863 384 F CA 0.146 58.224 58.000 0.130 0.000 1.121 384 F CB -1.191 37.913 39.000 0.174 0.000 1.169 384 F HN 0.234 nan 8.300 nan 0.000 0.570 385 G N -0.451 108.454 108.800 0.175 0.000 2.798 385 G HA2 0.648 4.608 3.960 0.000 0.000 0.286 385 G HA3 0.648 4.608 3.960 0.000 0.000 0.286 385 G C -2.990 171.996 174.900 0.144 0.000 1.389 385 G CA -0.960 44.221 45.100 0.135 0.000 0.894 385 G HN -0.171 nan 8.290 nan 0.000 0.488 386 P HA 0.295 nan 4.420 nan 0.000 0.237 386 P C -0.758 176.706 177.300 0.273 0.000 1.788 386 P CA -0.087 63.152 63.100 0.232 0.000 1.061 386 P CB 0.406 32.084 31.700 -0.038 0.000 1.967 387 V N 4.207 124.325 119.914 0.341 0.000 2.447 387 V HA 0.269 4.389 4.120 0.000 0.000 0.292 387 V C -0.086 176.192 176.094 0.307 0.000 1.021 387 V CA -0.823 61.672 62.300 0.325 0.000 0.850 387 V CB 2.126 34.105 31.823 0.261 0.000 1.005 387 V HN 0.198 nan 8.190 nan 0.000 0.426 388 L N 4.521 125.942 121.223 0.331 0.000 2.317 388 L HA 0.763 5.104 4.340 0.000 0.000 0.281 388 L C 0.141 177.152 176.870 0.235 0.000 1.024 388 L CA 0.555 55.504 54.840 0.182 0.000 0.810 388 L CB 2.178 44.276 42.059 0.066 0.000 1.240 388 L HN 0.604 nan 8.230 nan 0.000 0.427 389 S N 5.243 121.047 115.700 0.174 0.000 2.456 389 S HA 0.703 5.173 4.470 0.000 0.000 0.316 389 S C -0.759 173.946 174.600 0.176 0.000 1.089 389 S CA -0.428 57.898 58.200 0.210 0.000 1.101 389 S CB 1.015 64.319 63.200 0.173 0.000 0.995 389 S HN 0.406 nan 8.310 nan 0.000 0.468 390 L N 4.187 125.538 121.223 0.213 0.000 2.325 390 L HA 0.765 5.106 4.340 0.000 0.000 0.278 390 L C -0.484 176.552 176.870 0.277 0.000 1.023 390 L CA -0.300 54.679 54.840 0.232 0.000 0.811 390 L CB 1.244 43.452 42.059 0.249 0.000 1.249 390 L HN 0.650 nan 8.230 nan 0.000 0.431 391 L N 0.832 122.189 121.223 0.223 0.000 2.622 391 L HA 0.857 5.197 4.340 0.000 0.000 0.258 391 L C -2.926 173.832 176.870 -0.188 0.000 0.996 391 L CA -1.654 53.217 54.840 0.052 0.000 0.858 391 L CB 2.300 44.395 42.059 0.059 0.000 1.449 391 L HN 0.274 nan 8.230 nan 0.000 0.411 392 P HA 0.534 nan 4.420 nan 0.000 0.283 392 P C -1.530 175.656 177.300 -0.191 0.000 1.271 392 P CA -0.361 62.377 63.100 -0.604 0.000 0.841 392 P CB 1.573 32.660 31.700 -1.023 0.000 1.122 393 F N -0.821 118.997 119.950 -0.219 0.000 2.629 393 F HA 0.608 5.135 4.527 0.000 0.000 0.316 393 F C 0.467 176.205 175.800 -0.103 0.000 1.081 393 F CA -0.881 57.033 58.000 -0.143 0.000 0.954 393 F CB 0.795 39.721 39.000 -0.123 0.000 1.337 393 F HN 0.038 nan 8.300 nan 0.000 0.474 394 N N -0.579 118.200 118.700 0.133 0.000 2.460 394 N HA 0.073 4.814 4.740 0.000 0.000 0.193 394 N C 0.006 175.642 175.510 0.210 0.000 1.080 394 N CA 1.061 54.147 53.050 0.061 0.000 0.869 394 N CB 0.814 39.319 38.487 0.031 0.000 1.201 394 N HN 0.845 nan 8.380 nan 0.000 0.457 395 T N -2.155 112.594 114.554 0.324 0.000 2.916 395 T HA 0.399 4.749 4.350 0.000 0.000 0.292 395 T C 0.838 175.707 174.700 0.283 0.000 1.064 395 T CA -0.652 61.614 62.100 0.277 0.000 1.011 395 T CB 2.495 71.449 68.868 0.143 0.000 1.152 395 T HN -0.142 nan 8.240 nan 0.000 0.510 396 E N 0.423 120.762 120.200 0.232 0.000 2.058 396 E HA -0.183 4.167 4.350 0.000 0.000 0.194 396 E C 1.373 177.976 176.600 0.006 0.000 0.997 396 E CA 1.534 58.024 56.400 0.149 0.000 0.801 396 E CB -0.101 29.693 29.700 0.157 0.000 0.746 396 E HN 0.631 nan 8.360 nan 0.000 0.450 397 D N 0.587 121.004 120.400 0.028 0.000 2.133 397 D HA -0.188 4.452 4.640 0.000 0.000 0.195 397 D C 1.796 178.080 176.300 -0.027 0.000 0.997 397 D CA 0.968 54.968 54.000 -0.000 0.000 0.840 397 D CB -0.183 40.626 40.800 0.015 0.000 0.947 397 D HN 0.245 nan 8.370 nan 0.000 0.452 398 E N 0.153 120.347 120.200 -0.010 0.000 2.072 398 E HA -0.115 4.235 4.350 0.000 0.000 0.191 398 E C 2.020 178.550 176.600 -0.117 0.000 0.985 398 E CA 0.774 57.167 56.400 -0.011 0.000 0.801 398 E CB 0.077 29.823 29.700 0.076 0.000 0.750 398 E HN 0.166 nan 8.360 nan 0.000 0.452 399 A N 0.474 123.083 122.820 -0.352 0.000 1.902 399 A HA -0.142 4.178 4.320 0.000 0.000 0.217 399 A C 2.385 179.784 177.584 -0.309 0.000 1.181 399 A CA 1.295 52.936 52.037 -0.661 0.000 0.623 399 A CB -0.640 17.466 19.000 -1.490 0.000 0.818 399 A HN 0.197 nan 8.150 nan 0.000 0.443 400 V N -0.288 119.508 119.914 -0.197 0.000 2.358 400 V HA -0.214 3.906 4.120 0.000 0.000 0.246 400 V C 2.761 178.819 176.094 -0.060 0.000 1.047 400 V CA 2.449 64.688 62.300 -0.101 0.000 1.035 400 V CB -1.139 30.648 31.823 -0.060 0.000 0.658 400 V HN 0.622 nan 8.190 nan 0.000 0.452 401 T N 0.496 115.021 114.554 -0.048 0.000 2.674 401 T HA -0.163 4.188 4.350 0.000 0.000 0.265 401 T C 1.897 176.607 174.700 0.016 0.000 1.039 401 T CA 1.699 63.790 62.100 -0.015 0.000 1.150 401 T CB -0.336 68.526 68.868 -0.011 0.000 0.864 401 T HN 0.283 nan 8.240 nan 0.000 0.427 402 L N 0.829 122.065 121.223 0.021 0.000 2.012 402 L HA -0.143 4.197 4.340 0.000 0.000 0.210 402 L C 3.047 179.989 176.870 0.120 0.000 1.073 402 L CA 1.420 56.333 54.840 0.121 0.000 0.748 402 L CB -0.703 41.425 42.059 0.115 0.000 0.891 402 L HN 0.247 nan 8.230 nan 0.000 0.431 403 A N -0.069 122.757 122.820 0.010 0.000 1.940 403 A HA -0.195 4.126 4.320 0.000 0.000 0.219 403 A C 1.888 179.465 177.584 -0.010 0.000 1.176 403 A CA 1.930 53.955 52.037 -0.020 0.000 0.631 403 A CB -0.503 18.464 19.000 -0.054 0.000 0.814 403 A HN 0.461 nan 8.150 nan 0.000 0.446 404 N N 0.181 118.880 118.700 -0.001 0.000 2.398 404 N HA -0.005 4.735 4.740 0.000 0.000 0.188 404 N C -0.178 175.339 175.510 0.012 0.000 1.122 404 N CA 0.414 53.461 53.050 -0.004 0.000 0.866 404 N CB -0.069 38.409 38.487 -0.014 0.000 0.970 404 N HN 0.423 nan 8.380 nan 0.000 0.462 405 D N 0.790 121.228 120.400 0.064 0.000 2.608 405 D HA 0.106 4.746 4.640 0.000 0.000 0.224 405 D C -0.676 175.687 176.300 0.104 0.000 1.123 405 D CA 0.192 54.257 54.000 0.110 0.000 1.030 405 D CB -0.203 40.724 40.800 0.213 0.000 1.093 405 D HN -0.078 nan 8.370 nan 0.000 0.497 406 T N 0.571 115.130 114.554 0.008 0.000 2.827 406 T HA 0.121 4.471 4.350 0.000 0.000 0.328 406 T C 0.112 174.730 174.700 -0.136 0.000 1.598 406 T CA -0.531 61.551 62.100 -0.030 0.000 1.043 406 T CB 1.169 70.045 68.868 0.013 0.000 1.447 406 T HN -0.050 nan 8.240 nan 0.000 0.491 407 E N 1.195 121.219 120.200 -0.293 0.000 2.447 407 E HA 0.138 4.488 4.350 0.000 0.000 0.195 407 E C -0.169 176.208 176.600 -0.371 0.000 1.028 407 E CA 0.407 56.470 56.400 -0.562 0.000 0.876 407 E CB 0.124 29.140 29.700 -1.140 0.000 0.885 407 E HN 0.552 nan 8.360 nan 0.000 0.500 408 Y N 0.268 120.535 120.300 -0.055 0.000 2.340 408 Y HA 0.493 5.043 4.550 0.000 0.000 0.327 408 Y C 1.427 177.323 175.900 -0.007 0.000 1.321 408 Y CA -0.148 57.971 58.100 0.031 0.000 1.433 408 Y CB 1.206 39.689 38.460 0.038 0.000 1.373 408 Y HN -0.086 nan 8.280 nan 0.000 0.538 409 G N 0.707 109.628 108.800 0.202 0.000 4.494 409 G HA2 0.230 4.190 3.960 0.000 0.000 0.238 409 G HA3 0.230 4.190 3.960 0.000 0.000 0.238 409 G C -0.672 174.239 174.900 0.018 0.000 3.102 409 G CA -0.285 44.856 45.100 0.067 0.000 0.616 409 G HN 0.485 nan 8.290 nan 0.000 0.237 410 L N 0.334 121.557 121.223 0.001 0.000 2.292 410 L HA 0.648 4.988 4.340 0.000 0.000 0.196 410 L C 0.886 177.653 176.870 -0.172 0.000 1.246 410 L CA 1.412 56.206 54.840 -0.077 0.000 0.864 410 L CB 0.091 42.126 42.059 -0.039 0.000 1.044 410 L HN 0.127 nan 8.230 nan 0.000 0.504 411 T N 1.732 116.187 114.554 -0.166 0.000 2.792 411 T HA 0.446 4.796 4.350 0.000 0.000 0.280 411 T C -0.622 173.929 174.700 -0.248 0.000 0.990 411 T CA -0.580 61.343 62.100 -0.297 0.000 0.960 411 T CB 0.990 69.627 68.868 -0.384 0.000 0.939 411 T HN 0.172 nan 8.240 nan 0.000 0.439 412 N N 1.475 119.992 118.700 -0.306 0.000 2.443 412 N HA 0.551 5.291 4.740 0.000 0.000 0.293 412 N C -1.357 173.932 175.510 -0.367 0.000 1.159 412 N CA -0.504 52.445 53.050 -0.167 0.000 0.904 412 N CB 1.538 39.977 38.487 -0.081 0.000 1.214 412 N HN 0.547 nan 8.380 nan 0.000 0.513 413 Y N 0.038 120.316 120.300 -0.037 0.000 2.477 413 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 413 Y C -0.190 175.716 175.900 0.011 0.000 0.981 413 Y CA -0.787 57.306 58.100 -0.011 0.000 1.033 413 Y CB 1.939 40.391 38.460 -0.013 0.000 1.245 413 Y HN 0.199 nan 8.280 nan 0.000 0.455 414 I N 3.446 124.120 120.570 0.174 0.000 2.534 414 I HA 0.315 4.485 4.170 0.000 0.000 0.288 414 I C -1.358 174.871 176.117 0.186 0.000 1.077 414 I CA -0.975 60.428 61.300 0.171 0.000 1.051 414 I CB 1.953 40.043 38.000 0.150 0.000 1.234 414 I HN 0.441 nan 8.210 nan 0.000 0.425 415 Q N 4.947 124.879 119.800 0.220 0.000 2.357 415 Q HA 0.628 4.969 4.340 0.000 0.000 0.266 415 Q C -0.855 175.317 176.000 0.286 0.000 1.021 415 Q CA -0.481 55.442 55.803 0.199 0.000 0.784 415 Q CB 2.266 31.090 28.738 0.144 0.000 1.243 415 Q HN 0.649 nan 8.270 nan 0.000 0.465 416 S N 1.777 117.596 115.700 0.198 0.000 2.542 416 S HA 0.204 4.674 4.470 0.000 0.000 0.276 416 S C -0.158 174.479 174.600 0.061 0.000 1.148 416 S CA -0.369 57.916 58.200 0.141 0.000 0.886 416 S CB 1.307 64.525 63.200 0.031 0.000 1.109 416 S HN 0.543 nan 8.310 nan 0.000 0.458 417 Q N 1.089 120.914 119.800 0.041 0.000 2.451 417 Q HA 0.074 4.414 4.340 0.000 0.000 0.206 417 Q C -0.419 175.578 176.000 -0.005 0.000 0.947 417 Q CA 0.340 56.158 55.803 0.025 0.000 0.937 417 Q CB 0.133 28.887 28.738 0.027 0.000 1.025 417 Q HN 0.594 nan 8.270 nan 0.000 0.511 418 D N 0.646 121.021 120.400 -0.042 0.000 2.393 418 D HA 0.023 4.663 4.640 0.000 0.000 0.232 418 D C 0.702 176.961 176.300 -0.067 0.000 1.192 418 D CA 0.008 53.966 54.000 -0.069 0.000 0.882 418 D CB 0.557 41.283 40.800 -0.122 0.000 1.038 418 D HN 0.017 nan 8.370 nan 0.000 0.499 419 R N 2.145 122.622 120.500 -0.039 0.000 2.091 419 R HA -0.136 4.204 4.340 0.000 0.000 0.238 419 R C 1.684 177.959 176.300 -0.042 0.000 1.136 419 R CA 1.403 57.485 56.100 -0.030 0.000 0.959 419 R CB 0.155 30.442 30.300 -0.022 0.000 0.856 419 R HN 0.298 nan 8.270 nan 0.000 0.437 420 S N 0.545 116.215 115.700 -0.049 0.000 2.359 420 S HA -0.186 4.284 4.470 0.000 0.000 0.224 420 S C 1.724 176.281 174.600 -0.071 0.000 1.035 420 S CA 1.622 59.791 58.200 -0.052 0.000 1.018 420 S CB -0.187 62.984 63.200 -0.048 0.000 0.876 420 S HN 0.361 nan 8.310 nan 0.000 0.448 421 K N 0.393 120.724 120.400 -0.114 0.000 2.057 421 K HA -0.083 4.237 4.320 0.000 0.000 0.206 421 K C 2.257 178.779 176.600 -0.131 0.000 1.050 421 K CA 1.352 57.532 56.287 -0.178 0.000 0.935 421 K CB -0.347 31.946 32.500 -0.345 0.000 0.715 421 K HN 0.347 nan 8.250 nan 0.000 0.439 422 C N 0.609 119.855 119.300 -0.091 0.000 2.401 422 C HA -0.099 4.361 4.460 0.000 0.000 0.276 422 C C 2.611 177.593 174.990 -0.014 0.000 1.233 422 C CA 0.945 59.951 59.018 -0.021 0.000 1.753 422 C CB -0.910 26.831 27.740 0.002 0.000 2.029 422 C HN 0.514 nan 8.230 nan 0.000 0.478 423 R N 0.163 120.646 120.500 -0.028 0.000 2.066 423 R HA -0.058 4.282 4.340 0.000 0.000 0.232 423 R C 2.539 178.827 176.300 -0.021 0.000 1.131 423 R CA 1.131 57.217 56.100 -0.024 0.000 0.955 423 R CB -0.298 29.986 30.300 -0.026 0.000 0.851 423 R HN 0.570 nan 8.270 nan 0.000 0.432 424 R N 0.371 120.856 120.500 -0.026 0.000 2.096 424 R HA -0.135 4.205 4.340 0.000 0.000 0.240 424 R C 2.235 178.531 176.300 -0.006 0.000 1.139 424 R CA 1.376 57.465 56.100 -0.018 0.000 0.952 424 R CB -0.364 29.921 30.300 -0.024 0.000 0.854 424 R HN 0.177 nan 8.270 nan 0.000 0.436 425 I N 0.629 121.203 120.570 0.007 0.000 2.252 425 I HA -0.160 4.010 4.170 0.000 0.000 0.245 425 I C 2.581 178.704 176.117 0.009 0.000 1.102 425 I CA 1.185 62.503 61.300 0.030 0.000 1.385 425 I CB -1.549 36.515 38.000 0.106 0.000 1.064 425 I HN 0.136 nan 8.210 nan 0.000 0.414 426 A N 1.064 123.885 122.820 0.003 0.000 1.940 426 A HA -0.145 4.175 4.320 0.000 0.000 0.219 426 A C 2.515 180.085 177.584 -0.024 0.000 1.176 426 A CA 2.093 54.120 52.037 -0.016 0.000 0.631 426 A CB -0.730 18.256 19.000 -0.022 0.000 0.814 426 A HN 0.427 nan 8.150 nan 0.000 0.446 427 A N -1.179 121.630 122.820 -0.018 0.000 2.014 427 A HA -0.094 4.226 4.320 0.000 0.000 0.218 427 A C 2.024 179.598 177.584 -0.017 0.000 1.163 427 A CA 1.421 53.448 52.037 -0.017 0.000 0.652 427 A CB -0.314 18.677 19.000 -0.014 0.000 0.808 427 A HN 0.666 nan 8.150 nan 0.000 0.449 428 Q N -0.304 119.487 119.800 -0.015 0.000 2.376 428 Q HA 0.128 4.469 4.340 0.000 0.000 0.206 428 Q C 0.509 176.496 176.000 -0.022 0.000 0.921 428 Q CA 0.415 56.208 55.803 -0.017 0.000 0.911 428 Q CB 0.174 28.904 28.738 -0.014 0.000 1.032 428 Q HN 0.619 nan 8.270 nan 0.000 0.510 429 V N -0.289 119.609 119.914 -0.027 0.000 2.649 429 V HA 0.364 4.484 4.120 0.000 0.000 0.292 429 V C -0.191 175.883 176.094 -0.035 0.000 1.055 429 V CA -0.882 61.398 62.300 -0.033 0.000 1.023 429 V CB 1.367 33.167 31.823 -0.039 0.000 0.992 429 V HN 0.037 nan 8.190 nan 0.000 0.480 430 R N 3.284 123.765 120.500 -0.032 0.000 2.522 430 R HA 0.572 4.913 4.340 0.000 0.000 0.290 430 R C -0.297 175.984 176.300 -0.031 0.000 1.216 430 R CA 0.553 56.636 56.100 -0.029 0.000 1.250 430 R CB 0.175 30.460 30.300 -0.025 0.000 1.143 430 R HN 1.220 nan 8.270 nan 0.000 0.553 431 S N -0.106 115.568 115.700 -0.043 0.000 2.607 431 S HA 0.449 4.920 4.470 0.000 0.000 0.273 431 S C 0.789 175.352 174.600 -0.062 0.000 1.148 431 S CA -0.617 57.550 58.200 -0.055 0.000 0.833 431 S CB 1.466 64.615 63.200 -0.086 0.000 1.130 431 S HN 0.336 nan 8.310 nan 0.000 0.470 432 G N 0.180 108.939 108.800 -0.069 0.000 2.448 432 G HA2 0.193 4.153 3.960 0.000 0.000 0.218 432 G HA3 0.193 4.153 3.960 0.000 0.000 0.218 432 G C 0.214 175.079 174.900 -0.058 0.000 1.135 432 G CA 0.536 45.611 45.100 -0.042 0.000 0.784 432 G HN 0.604 nan 8.290 nan 0.000 0.543 433 M N -0.278 119.216 119.600 -0.176 0.000 2.518 433 M HA 0.526 5.006 4.480 0.000 0.000 0.300 433 M C -1.735 174.399 176.300 -0.277 0.000 1.175 433 M CA -0.612 54.525 55.300 -0.272 0.000 0.890 433 M CB 3.534 35.901 32.600 -0.388 0.000 1.710 433 M HN -0.252 nan 8.290 nan 0.000 0.453 434 V N 1.579 121.331 119.914 -0.270 0.000 2.524 434 V HA 0.334 4.455 4.120 0.000 0.000 0.297 434 V C -0.906 175.036 176.094 -0.252 0.000 1.035 434 V CA -0.755 61.389 62.300 -0.259 0.000 0.867 434 V CB 1.974 33.703 31.823 -0.156 0.000 1.004 434 V HN 0.807 nan 8.190 nan 0.000 0.426 435 E N 3.455 123.451 120.200 -0.339 0.000 2.109 435 E HA 0.509 4.859 4.350 0.000 0.000 0.278 435 E C -1.033 175.560 176.600 -0.012 0.000 0.954 435 E CA -0.488 55.815 56.400 -0.162 0.000 0.779 435 E CB 2.324 31.939 29.700 -0.142 0.000 1.093 435 E HN 0.451 nan 8.360 nan 0.000 0.401 436 V N 4.244 124.188 119.914 0.050 0.000 2.394 436 V HA 0.090 4.210 4.120 0.000 0.000 0.282 436 V C 0.382 176.581 176.094 0.174 0.000 1.031 436 V CA -0.856 61.509 62.300 0.108 0.000 0.881 436 V CB 1.059 32.932 31.823 0.084 0.000 0.982 436 V HN 0.773 nan 8.190 nan 0.000 0.451 437 N N 3.948 122.724 118.700 0.126 0.000 2.721 437 N HA -0.214 4.526 4.740 0.000 0.000 0.249 437 N C 1.172 176.607 175.510 -0.125 0.000 1.072 437 N CA 1.446 54.526 53.050 0.051 0.000 0.710 437 N CB -1.149 37.401 38.487 0.105 0.000 0.993 437 N HN 1.508 nan 8.380 nan 0.000 0.547 438 G N -1.573 107.201 108.800 -0.043 0.000 2.184 438 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 438 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 438 G C -0.089 174.709 174.900 -0.170 0.000 0.975 438 G CA 0.707 45.744 45.100 -0.104 0.000 0.642 438 G HN 0.769 nan 8.290 nan 0.000 0.536 439 H N 1.493 120.572 119.070 0.016 0.000 2.819 439 H HA 0.468 5.024 4.556 0.000 0.000 0.303 439 H C 0.745 176.061 175.328 -0.019 0.000 1.058 439 H CA -0.074 55.968 56.048 -0.010 0.000 1.471 439 H CB 0.598 30.349 29.762 -0.018 0.000 1.480 439 H HN 0.498 nan 8.280 nan 0.000 0.517 440 E N 2.595 122.842 120.200 0.078 0.000 2.392 440 E HA 0.095 4.446 4.350 0.000 0.000 0.259 440 E C -0.042 176.559 176.600 0.002 0.000 1.108 440 E CA -0.490 55.924 56.400 0.024 0.000 0.916 440 E CB 1.084 30.782 29.700 -0.005 0.000 0.989 440 E HN 0.399 nan 8.360 nan 0.000 0.432 441 L N 3.267 124.465 121.223 -0.041 0.000 2.439 441 L HA 0.184 4.524 4.340 0.000 0.000 0.269 441 L C -1.613 175.223 176.870 -0.057 0.000 1.179 441 L CA -1.596 53.192 54.840 -0.085 0.000 0.828 441 L CB -0.104 41.861 42.059 -0.156 0.000 1.106 441 L HN 0.382 nan 8.230 nan 0.000 0.467 442 P HA 0.116 nan 4.420 nan 0.000 0.274 442 P C -0.240 177.046 177.300 -0.023 0.000 1.237 442 P CA -0.454 62.627 63.100 -0.032 0.000 0.793 442 P CB 0.560 32.245 31.700 -0.025 0.000 0.977 443 G N -0.503 108.289 108.800 -0.013 0.000 2.380 443 G HA2 0.325 4.285 3.960 0.000 0.000 0.242 443 G HA3 0.325 4.285 3.960 0.000 0.000 0.242 443 G C 1.016 175.918 174.900 0.002 0.000 1.298 443 G CA 0.283 45.377 45.100 -0.010 0.000 0.878 443 G HN 0.906 nan 8.290 nan 0.000 0.542 444 G N 0.738 109.535 108.800 -0.005 0.000 2.241 444 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 444 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 444 G C 0.972 175.968 174.900 0.160 0.000 0.998 444 G CA 0.875 46.002 45.100 0.045 0.000 0.621 444 G HN 1.584 nan 8.290 nan 0.000 0.519 445 S N 0.411 116.150 115.700 0.065 0.000 2.576 445 S HA 0.501 4.971 4.470 0.000 0.000 0.272 445 S C 0.797 175.341 174.600 -0.094 0.000 1.352 445 S CA 0.151 58.315 58.200 -0.060 0.000 1.021 445 S CB 0.073 63.133 63.200 -0.232 0.000 0.887 445 S HN 1.383 nan 8.310 nan 0.000 0.542 446 Y N 1.923 121.968 120.300 -0.425 0.000 2.299 446 Y HA 0.598 5.149 4.550 0.001 0.000 0.335 446 Y C -0.688 175.088 175.900 -0.207 0.000 1.287 446 Y CA -1.574 56.308 58.100 -0.364 0.000 1.424 446 Y CB 0.176 38.146 38.460 -0.817 0.000 1.326 446 Y HN 0.503 nan 8.280 nan 0.000 0.567 447 F N 1.674 121.677 119.950 0.088 0.000 2.477 447 F HA 0.756 5.283 4.527 0.000 0.000 0.335 447 F C -0.059 175.795 175.800 0.090 0.000 1.130 447 F CA -0.185 57.848 58.000 0.055 0.000 0.948 447 F CB 1.375 40.344 39.000 -0.051 0.000 1.154 447 F HN 1.020 nan 8.300 nan 0.000 0.439 448 G N 2.657 111.346 108.800 -0.184 0.000 2.316 448 G HA2 0.452 4.412 3.960 0.000 0.000 0.296 448 G HA3 0.452 4.412 3.960 0.000 0.000 0.296 448 G C -1.524 173.267 174.900 -0.182 0.000 1.399 448 G CA -0.192 44.831 45.100 -0.129 0.000 0.833 448 G HN 1.014 nan 8.290 nan 0.000 0.565 449 G N -1.841 106.893 108.800 -0.110 0.000 3.107 449 G HA2 0.994 4.954 3.960 0.000 0.000 0.232 449 G HA3 0.994 4.954 3.960 0.000 0.000 0.232 449 G C -0.241 174.629 174.900 -0.049 0.000 1.339 449 G CA 0.192 45.248 45.100 -0.074 0.000 1.033 449 G HN 1.964 nan 8.290 nan 0.000 0.567 450 V N -3.703 116.207 119.914 -0.005 0.000 3.158 450 V HA 0.848 4.969 4.120 0.000 0.000 0.311 450 V C 0.520 176.655 176.094 0.068 0.000 1.181 450 V CA -0.375 61.931 62.300 0.011 0.000 1.054 450 V CB 1.134 32.955 31.823 -0.005 0.000 1.085 450 V HN 1.060 nan 8.190 nan 0.000 0.446 451 K N -0.763 119.684 120.400 0.079 0.000 1.779 451 K HA -0.263 4.057 4.320 0.000 0.000 0.128 451 K C 0.523 177.299 176.600 0.293 0.000 1.288 451 K CA 2.285 58.663 56.287 0.151 0.000 0.398 451 K CB -1.345 31.193 32.500 0.063 0.000 0.609 451 K HN 0.652 nan 8.250 nan 0.000 0.874 452 F N 1.425 121.359 119.950 -0.026 0.000 2.699 452 F HA 0.013 4.540 4.527 0.000 0.000 0.298 452 F C 2.094 177.977 175.800 0.137 0.000 1.154 452 F CA 1.035 59.015 58.000 -0.033 0.000 1.457 452 F CB -0.262 38.576 39.000 -0.270 0.000 1.106 452 F HN 0.195 nan 8.300 nan 0.000 0.585 453 S N -0.596 115.319 115.700 0.358 0.000 2.603 453 S HA 0.353 4.823 4.470 0.000 0.000 0.220 453 S C 1.153 175.853 174.600 0.165 0.000 0.967 453 S CA 0.515 58.889 58.200 0.290 0.000 0.920 453 S CB -0.635 62.691 63.200 0.210 0.000 0.773 453 S HN 0.578 nan 8.310 nan 0.000 0.529 454 G N 1.255 110.132 108.800 0.128 0.000 2.756 454 G HA2 -0.174 3.786 3.960 0.000 0.000 0.678 454 G HA3 -0.174 3.786 3.960 0.000 0.000 0.678 454 G C -0.228 174.692 174.900 0.034 0.000 1.349 454 G CA -0.716 44.428 45.100 0.074 0.000 0.847 454 G HN 0.308 nan 8.290 nan 0.000 0.548 455 R N 0.004 120.506 120.500 0.002 0.000 2.566 455 R HA 0.516 4.856 4.340 0.000 0.000 0.388 455 R C 1.237 177.490 176.300 -0.079 0.000 0.989 455 R CA 0.294 56.366 56.100 -0.047 0.000 1.164 455 R CB 0.745 31.021 30.300 -0.040 0.000 1.459 455 R HN 1.215 nan 8.270 nan 0.000 0.553 456 A N 1.655 124.450 122.820 -0.041 0.000 2.547 456 A HA 0.082 4.402 4.320 0.000 0.000 0.233 456 A C 0.097 177.618 177.584 -0.105 0.000 1.067 456 A CA 0.525 52.536 52.037 -0.044 0.000 0.763 456 A CB 0.278 19.286 19.000 0.013 0.000 1.007 456 A HN 0.161 nan 8.150 nan 0.000 0.506 457 R N 1.947 122.389 120.500 -0.097 0.000 2.513 457 R HA 0.228 4.568 4.340 0.000 0.000 0.283 457 R C -0.919 175.421 176.300 0.067 0.000 1.535 457 R CA -0.088 55.907 56.100 -0.176 0.000 1.315 457 R CB 0.793 30.905 30.300 -0.313 0.000 1.163 457 R HN 0.881 nan 8.270 nan 0.000 0.573 458 E N 0.475 120.751 120.200 0.126 0.000 2.283 458 E HA 0.582 4.932 4.350 0.000 0.000 0.271 458 E C 0.191 176.907 176.600 0.193 0.000 1.031 458 E CA -0.430 56.080 56.400 0.184 0.000 0.868 458 E CB 1.554 31.336 29.700 0.137 0.000 1.094 458 E HN 0.630 nan 8.360 nan 0.000 0.401 459 G N 0.647 109.586 108.800 0.231 0.000 2.712 459 G HA2 0.163 4.123 3.960 0.000 0.000 0.686 459 G HA3 0.163 4.123 3.960 0.000 0.000 0.686 459 G C 0.389 175.334 174.900 0.074 0.000 1.181 459 G CA -0.379 44.685 45.100 -0.060 0.000 0.762 459 G HN 0.957 nan 8.290 nan 0.000 0.641 460 G N -0.036 108.606 108.800 -0.264 0.000 2.602 460 G HA2 -0.178 3.782 3.960 0.000 0.000 0.306 460 G HA3 -0.178 3.782 3.960 0.000 0.000 0.306 460 G C 1.481 176.505 174.900 0.207 0.000 1.301 460 G CA 0.931 46.042 45.100 0.019 0.000 0.974 460 G HN 1.690 nan 8.290 nan 0.000 0.547 461 L N -0.933 120.363 121.223 0.121 0.000 2.093 461 L HA 0.004 4.344 4.340 0.000 0.000 0.208 461 L C 3.009 179.855 176.870 -0.041 0.000 1.085 461 L CA 1.517 56.319 54.840 -0.062 0.000 0.755 461 L CB -0.269 41.643 42.059 -0.245 0.000 0.904 461 L HN 0.649 nan 8.230 nan 0.000 0.435 462 W N -0.015 121.312 121.300 0.046 0.000 2.338 462 W HA -0.156 4.504 4.660 0.000 0.000 0.304 462 W C 2.253 178.800 176.519 0.048 0.000 1.212 462 W CA 1.437 58.807 57.345 0.041 0.000 1.264 462 W CB -0.885 28.621 29.460 0.078 0.000 1.142 462 W HN 0.274 nan 8.180 nan 0.000 0.512 463 G N 0.159 109.183 108.800 0.375 0.000 2.403 463 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 463 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 463 G C 1.516 176.588 174.900 0.287 0.000 1.154 463 G CA 0.693 46.012 45.100 0.366 0.000 0.784 463 G HN 0.155 nan 8.290 nan 0.000 0.538 464 I N 0.329 121.006 120.570 0.179 0.000 2.226 464 I HA -0.157 4.014 4.170 0.000 0.000 0.245 464 I C 2.728 178.813 176.117 -0.054 0.000 1.100 464 I CA 1.220 62.513 61.300 -0.012 0.000 1.374 464 I CB -0.075 37.779 38.000 -0.244 0.000 1.057 464 I HN 0.089 nan 8.210 nan 0.000 0.413 465 K N 0.518 120.845 120.400 -0.121 0.000 2.217 465 K HA -0.128 4.192 4.320 0.000 0.000 0.202 465 K C 1.834 178.436 176.600 0.003 0.000 1.051 465 K CA 0.896 57.126 56.287 -0.095 0.000 0.952 465 K CB -0.064 32.379 32.500 -0.095 0.000 0.736 465 K HN 0.350 nan 8.250 nan 0.000 0.453 466 E N -0.142 120.046 120.200 -0.021 0.000 2.267 466 E HA -0.159 4.191 4.350 0.000 0.000 0.197 466 E C 0.701 177.097 176.600 -0.341 0.000 0.998 466 E CA 0.886 57.176 56.400 -0.184 0.000 0.830 466 E CB -0.019 29.506 29.700 -0.292 0.000 0.751 466 E HN 0.299 nan 8.360 nan 0.000 0.491 467 F N 0.254 120.219 119.950 0.025 0.000 2.660 467 F HA 0.232 4.759 4.527 0.000 0.000 0.302 467 F C 0.460 176.317 175.800 0.094 0.000 1.103 467 F CA 0.102 58.131 58.000 0.048 0.000 1.340 467 F CB 0.402 39.423 39.000 0.035 0.000 1.048 467 F HN -0.190 nan 8.300 nan 0.000 0.551 468 L N -0.267 121.075 121.223 0.198 0.000 2.362 468 L HA 0.447 4.787 4.340 0.000 0.000 0.271 468 L C -0.591 176.396 176.870 0.197 0.000 1.002 468 L CA -0.993 53.994 54.840 0.245 0.000 0.818 468 L CB 1.728 43.969 42.059 0.305 0.000 1.298 468 L HN -0.223 nan 8.230 nan 0.000 0.420 469 D N 0.687 121.196 120.400 0.183 0.000 2.193 469 D HA 0.356 4.996 4.640 0.000 0.000 0.249 469 D C -0.233 176.118 176.300 0.085 0.000 1.034 469 D CA -0.071 54.000 54.000 0.119 0.000 0.902 469 D CB 2.084 42.944 40.800 0.100 0.000 1.182 469 D HN 0.522 nan 8.370 nan 0.000 0.436 470 T N -1.022 113.533 114.554 0.001 0.000 2.907 470 T HA 0.491 4.841 4.350 0.000 0.000 0.284 470 T C -0.035 174.626 174.700 -0.064 0.000 1.004 470 T CA -0.886 61.128 62.100 -0.144 0.000 1.063 470 T CB 1.917 70.668 68.868 -0.196 0.000 0.992 470 T HN 0.212 nan 8.240 nan 0.000 0.483 471 K N 1.115 121.470 120.400 -0.075 0.000 2.507 471 K HA 0.600 4.920 4.320 0.000 0.000 0.252 471 K C -1.379 175.206 176.600 -0.025 0.000 0.943 471 K CA -0.872 55.421 56.287 0.010 0.000 0.808 471 K CB 1.721 34.299 32.500 0.131 0.000 1.142 471 K HN 0.858 nan 8.250 nan 0.000 0.426 472 A N 6.182 128.990 122.820 -0.020 0.000 2.253 472 A HA 0.486 4.807 4.320 0.000 0.000 0.316 472 A C -0.500 177.090 177.584 0.009 0.000 1.327 472 A CA -0.711 51.311 52.037 -0.025 0.000 0.917 472 A CB -0.050 18.936 19.000 -0.024 0.000 1.162 472 A HN 0.727 nan 8.150 nan 0.000 0.535 473 I N 2.996 123.575 120.570 0.014 0.000 2.321 473 I HA 0.150 4.320 4.170 0.000 0.000 0.291 473 I C 1.515 177.687 176.117 0.092 0.000 0.998 473 I CA -0.234 61.110 61.300 0.074 0.000 1.227 473 I CB 2.039 40.112 38.000 0.122 0.000 1.368 473 I HN 0.797 nan 8.210 nan 0.000 0.466 474 S N 5.498 121.264 115.700 0.110 0.000 2.453 474 S HA -0.067 4.403 4.470 0.000 0.000 0.231 474 S C 0.200 174.904 174.600 0.173 0.000 1.005 474 S CA 0.656 58.923 58.200 0.111 0.000 0.949 474 S CB -0.042 63.220 63.200 0.104 0.000 0.774 474 S HN 0.633 nan 8.310 nan 0.000 0.510 475 Y N 0.583 120.938 120.300 0.092 0.000 2.323 475 Y HA 0.453 5.003 4.550 0.000 0.000 0.322 475 Y C -0.992 175.002 175.900 0.157 0.000 1.133 475 Y CA -1.369 56.788 58.100 0.095 0.000 1.093 475 Y CB 0.755 39.239 38.460 0.039 0.000 1.203 475 Y HN 0.356 nan 8.280 nan 0.000 0.427 476 W N 0.000 121.206 121.300 -0.156 0.000 2.388 476 W HA 0.000 4.660 4.660 0.000 0.000 0.303 476 W CA 0.000 57.315 57.345 -0.050 0.000 1.226 476 W CB 0.000 29.410 29.460 -0.084 0.000 1.126 476 W HN 0.000 nan 8.180 nan 0.000 0.535