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 1kez_1_A DATA FIRST_RESID 15 DATA SEQUENCE SSALRDGYRQ AGVSGRVRSY LDLLAGLSDF REHFDGSDGF SLDLVDMADG DATA SEQUENCE PGEVTVICCA GTAAISGPHE FTRLAGALRG IAPVRAVPQP GYEEGEPLPS DATA SEQUENCE SMAAVAAVQA DAVIRTQGDK PFVVAGHSAG ALMAYALATE LLDRGHPPRG DATA SEQUENCE VVLIDVYPPG HQDAMNAWLE ELTATLFDRE TVRMDDTRLT ALGAYDRLTG DATA SEQUENCE QWRPRETGLP TLLVSAGEPM GPWPDDSWKP TWPFEHDTVA VPGDHFTMVQ DATA SEQUENCE EHADAIARHI DAWLGGG 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.608 174.600 0.014 0.000 1.055 15 S CA 0.000 58.208 58.200 0.013 0.000 1.107 15 S CB 0.000 63.204 63.200 0.007 0.000 0.593 16 S N 1.378 117.091 115.700 0.022 0.000 2.598 16 S HA 0.863 5.333 4.470 0.001 0.000 0.267 16 S C 1.168 175.780 174.600 0.021 0.000 1.189 16 S CA -0.131 58.083 58.200 0.023 0.000 1.010 16 S CB 0.905 64.126 63.200 0.035 0.000 1.084 16 S HN 0.820 nan 8.310 nan 0.000 0.541 17 A N -1.167 121.668 122.820 0.025 0.000 2.138 17 A HA 0.408 4.728 4.320 0.001 0.000 0.203 17 A C 1.496 179.107 177.584 0.045 0.000 1.286 17 A CA -0.124 51.927 52.037 0.025 0.000 0.929 17 A CB -0.532 18.479 19.000 0.017 0.000 0.975 17 A HN 0.553 nan 8.150 nan 0.000 0.480 18 L N 0.289 121.547 121.223 0.059 0.000 2.610 18 L HA 0.183 4.523 4.340 0.001 0.000 0.232 18 L C 2.028 178.979 176.870 0.134 0.000 1.149 18 L CA 0.916 55.813 54.840 0.096 0.000 0.872 18 L CB -0.551 41.550 42.059 0.069 0.000 0.992 18 L HN 0.479 nan 8.230 nan 0.000 0.447 19 R N -1.008 119.551 120.500 0.099 0.000 2.057 19 R HA -0.090 4.251 4.340 0.001 0.000 0.224 19 R C 1.917 178.220 176.300 0.005 0.000 1.136 19 R CA 1.230 57.395 56.100 0.109 0.000 0.968 19 R CB -0.168 30.176 30.300 0.072 0.000 0.863 19 R HN 0.306 nan 8.270 nan 0.000 0.433 20 D N -0.562 119.812 120.400 -0.044 0.000 2.224 20 D HA -0.068 4.572 4.640 0.001 0.000 0.205 20 D C 1.543 177.812 176.300 -0.052 0.000 0.965 20 D CA 1.152 55.084 54.000 -0.113 0.000 0.852 20 D CB 0.061 40.809 40.800 -0.086 0.000 0.947 20 D HN 0.470 nan 8.370 nan 0.000 0.494 21 G N -0.650 108.179 108.800 0.048 0.000 2.470 21 G HA2 -0.283 3.678 3.960 0.001 0.000 0.220 21 G HA3 -0.283 3.678 3.960 0.001 0.000 0.220 21 G C 1.377 176.351 174.900 0.123 0.000 1.121 21 G CA 0.349 45.515 45.100 0.111 0.000 0.766 21 G HN 0.301 nan 8.290 nan 0.000 0.553 22 Y N 0.765 121.044 120.300 -0.036 0.000 2.490 22 Y HA 0.219 4.769 4.550 0.001 0.000 0.285 22 Y C 2.624 178.437 175.900 -0.144 0.000 1.117 22 Y CA 0.528 58.555 58.100 -0.123 0.000 1.262 22 Y CB -0.040 38.481 38.460 0.102 0.000 1.043 22 Y HN 0.200 nan 8.280 nan 0.000 0.553 23 R N 0.102 120.470 120.500 -0.220 0.000 2.052 23 R HA -0.123 4.217 4.340 0.001 0.000 0.226 23 R C 2.186 178.335 176.300 -0.252 0.000 1.145 23 R CA 1.673 57.557 56.100 -0.361 0.000 0.952 23 R CB -0.564 29.419 30.300 -0.529 0.000 0.847 23 R HN 0.167 nan 8.270 nan 0.000 0.431 24 Q N 0.091 119.780 119.800 -0.184 0.000 2.364 24 Q HA 0.023 4.363 4.340 0.001 0.000 0.209 24 Q C 1.513 177.434 176.000 -0.132 0.000 0.977 24 Q CA 1.560 57.284 55.803 -0.132 0.000 0.885 24 Q CB -0.172 28.515 28.738 -0.086 0.000 0.941 24 Q HN 0.506 nan 8.270 nan 0.000 0.464 25 A N -1.045 121.666 122.820 -0.182 0.000 2.066 25 A HA 0.100 4.420 4.320 0.001 0.000 0.218 25 A C 2.047 179.512 177.584 -0.197 0.000 1.157 25 A CA 1.117 53.037 52.037 -0.195 0.000 0.670 25 A CB -0.603 18.200 19.000 -0.329 0.000 0.804 25 A HN 0.487 nan 8.150 nan 0.000 0.453 26 G N -0.380 108.286 108.800 -0.223 0.000 2.539 26 G HA2 0.070 4.030 3.960 0.001 0.000 0.215 26 G HA3 0.070 4.030 3.960 0.001 0.000 0.215 26 G C 1.502 176.317 174.900 -0.141 0.000 1.141 26 G CA 1.127 46.107 45.100 -0.200 0.000 0.806 26 G HN 0.815 nan 8.290 nan 0.000 0.533 27 V N 0.559 120.400 119.914 -0.121 0.000 2.548 27 V HA -0.106 4.014 4.120 0.001 0.000 0.249 27 V C 2.753 178.805 176.094 -0.069 0.000 1.055 27 V CA 2.355 64.603 62.300 -0.088 0.000 1.065 27 V CB -0.556 31.220 31.823 -0.078 0.000 0.681 27 V HN 0.404 nan 8.190 nan 0.000 0.462 28 S N 0.917 116.575 115.700 -0.069 0.000 2.317 28 S HA 0.401 4.871 4.470 0.001 0.000 0.212 28 S C 1.817 176.390 174.600 -0.045 0.000 1.030 28 S CA 1.136 59.307 58.200 -0.048 0.000 0.970 28 S CB -0.357 62.819 63.200 -0.039 0.000 0.928 28 S HN 1.829 nan 8.310 nan 0.000 0.451 29 G N 1.281 110.048 108.800 -0.056 0.000 2.407 29 G HA2 0.000 3.961 3.960 0.001 0.000 0.210 29 G HA3 0.000 3.961 3.960 0.001 0.000 0.210 29 G C -0.210 174.673 174.900 -0.029 0.000 1.015 29 G CA -0.410 44.662 45.100 -0.048 0.000 0.807 29 G HN 0.778 nan 8.290 nan 0.000 0.539 30 R N -0.031 120.452 120.500 -0.030 0.000 2.388 30 R HA 0.715 5.056 4.340 0.001 0.000 0.314 30 R C 0.119 176.419 176.300 0.001 0.000 0.959 30 R CA -0.789 55.314 56.100 0.004 0.000 0.851 30 R CB 1.961 32.277 30.300 0.026 0.000 1.168 30 R HN 0.110 nan 8.270 nan 0.000 0.472 31 V N 1.466 121.395 119.914 0.025 0.000 3.539 31 V HA 0.053 4.173 4.120 0.001 0.000 0.262 31 V C 1.967 178.161 176.094 0.165 0.000 1.381 31 V CA 0.148 62.480 62.300 0.052 0.000 1.060 31 V CB 0.204 32.025 31.823 -0.004 0.000 0.842 31 V HN 0.605 nan 8.190 nan 0.000 0.445 32 R N 2.103 122.680 120.500 0.127 0.000 2.096 32 R HA -0.110 4.230 4.340 0.001 0.000 0.229 32 R C 2.264 178.655 176.300 0.151 0.000 1.134 32 R CA 2.484 58.664 56.100 0.133 0.000 0.917 32 R CB -1.327 29.032 30.300 0.099 0.000 0.832 32 R HN 0.340 nan 8.270 nan 0.000 0.430 33 S N -0.255 115.523 115.700 0.130 0.000 2.462 33 S HA -0.165 4.305 4.470 0.001 0.000 0.243 33 S C 1.426 176.114 174.600 0.146 0.000 1.003 33 S CA 1.152 59.422 58.200 0.116 0.000 0.970 33 S CB -0.501 62.754 63.200 0.092 0.000 0.762 33 S HN 0.513 nan 8.310 nan 0.000 0.510 34 Y N 1.267 121.606 120.300 0.065 0.000 2.395 34 Y HA 0.104 4.654 4.550 0.001 0.000 0.293 34 Y C 1.582 177.531 175.900 0.081 0.000 1.123 34 Y CA 1.008 59.155 58.100 0.078 0.000 1.227 34 Y CB -0.034 38.490 38.460 0.107 0.000 1.012 34 Y HN 0.188 nan 8.280 nan 0.000 0.552 35 L N -0.596 120.742 121.223 0.192 0.000 2.209 35 L HA -0.059 4.282 4.340 0.001 0.000 0.207 35 L C 1.901 178.795 176.870 0.041 0.000 1.094 35 L CA 1.238 56.148 54.840 0.117 0.000 0.790 35 L CB -0.446 41.721 42.059 0.180 0.000 0.932 35 L HN 0.118 nan 8.230 nan 0.000 0.447 36 D N 0.137 120.565 120.400 0.046 0.000 2.190 36 D HA -0.200 4.440 4.640 0.001 0.000 0.200 36 D C 2.036 178.335 176.300 -0.002 0.000 0.992 36 D CA 1.119 55.137 54.000 0.030 0.000 0.854 36 D CB 0.292 41.114 40.800 0.037 0.000 0.936 36 D HN 0.035 nan 8.370 nan 0.000 0.462 37 L N 0.091 121.286 121.223 -0.047 0.000 2.127 37 L HA 0.025 4.365 4.340 0.001 0.000 0.203 37 L C 2.325 179.135 176.870 -0.100 0.000 1.080 37 L CA 0.866 55.657 54.840 -0.083 0.000 0.768 37 L CB -1.415 40.565 42.059 -0.132 0.000 0.924 37 L HN 0.258 nan 8.230 nan 0.000 0.444 38 L N -0.075 121.064 121.223 -0.140 0.000 2.129 38 L HA -0.203 4.137 4.340 0.001 0.000 0.212 38 L C 2.548 179.396 176.870 -0.036 0.000 1.087 38 L CA 1.344 56.118 54.840 -0.110 0.000 0.757 38 L CB -0.871 41.132 42.059 -0.093 0.000 0.896 38 L HN 0.264 nan 8.230 nan 0.000 0.434 39 A N 0.068 122.882 122.820 -0.011 0.000 2.072 39 A HA 0.098 4.418 4.320 0.001 0.000 0.216 39 A C 2.355 179.961 177.584 0.037 0.000 1.156 39 A CA 1.031 53.073 52.037 0.009 0.000 0.701 39 A CB -0.648 18.360 19.000 0.013 0.000 0.816 39 A HN 0.412 nan 8.150 nan 0.000 0.458 40 G N -0.221 108.601 108.800 0.036 0.000 2.430 40 G HA2 -0.033 3.927 3.960 0.001 0.000 0.216 40 G HA3 -0.033 3.927 3.960 0.001 0.000 0.216 40 G C 1.454 176.443 174.900 0.147 0.000 1.146 40 G CA 0.780 45.935 45.100 0.091 0.000 0.793 40 G HN 0.412 nan 8.290 nan 0.000 0.537 41 L N 1.484 122.731 121.223 0.039 0.000 2.179 41 L HA -0.016 4.324 4.340 0.001 0.000 0.208 41 L C 3.192 180.122 176.870 0.099 0.000 1.096 41 L CA 1.259 56.098 54.840 -0.002 0.000 0.779 41 L CB -0.199 41.815 42.059 -0.076 0.000 0.922 41 L HN 0.395 nan 8.230 nan 0.000 0.443 42 S N -1.492 114.259 115.700 0.086 0.000 2.428 42 S HA -0.193 4.277 4.470 0.001 0.000 0.230 42 S C 1.666 176.373 174.600 0.179 0.000 1.014 42 S CA 1.020 59.270 58.200 0.082 0.000 0.957 42 S CB -0.295 62.923 63.200 0.031 0.000 0.784 42 S HN 0.341 nan 8.310 nan 0.000 0.499 43 D N 0.640 121.177 120.400 0.229 0.000 2.309 43 D HA -0.016 4.624 4.640 0.001 0.000 0.212 43 D C 1.075 177.391 176.300 0.027 0.000 0.968 43 D CA 0.763 54.902 54.000 0.232 0.000 0.882 43 D CB -0.376 40.483 40.800 0.098 0.000 0.918 43 D HN 0.556 nan 8.370 nan 0.000 0.503 44 F N 0.068 119.971 119.950 -0.080 0.000 2.387 44 F HA 0.142 4.670 4.527 0.000 0.000 0.294 44 F C 1.564 177.216 175.800 -0.247 0.000 1.093 44 F CA -0.013 57.907 58.000 -0.133 0.000 1.420 44 F CB 0.104 39.054 39.000 -0.085 0.000 1.086 44 F HN -0.330 nan 8.300 nan 0.000 0.531 45 R N 1.817 122.234 120.500 -0.139 0.000 2.784 45 R HA -0.008 4.332 4.340 0.001 0.000 0.266 45 R C 0.244 176.234 176.300 -0.517 0.000 1.044 45 R CA -0.102 55.851 56.100 -0.246 0.000 1.151 45 R CB 0.059 30.243 30.300 -0.192 0.000 1.037 45 R HN 0.248 nan 8.270 nan 0.000 0.478 46 E N 1.021 121.030 120.200 -0.318 0.000 2.413 46 E HA -0.047 4.304 4.350 0.001 0.000 0.263 46 E C -0.712 175.680 176.600 -0.346 0.000 1.015 46 E CA 0.359 56.590 56.400 -0.282 0.000 0.916 46 E CB 0.416 30.041 29.700 -0.126 0.000 0.947 46 E HN 0.388 nan 8.360 nan 0.000 0.440 47 H N 1.727 120.713 119.070 -0.140 0.000 2.771 47 H HA 0.475 5.031 4.556 0.000 0.000 0.367 47 H C -1.105 174.139 175.328 -0.140 0.000 1.172 47 H CA -1.106 54.793 56.048 -0.248 0.000 1.186 47 H CB 1.270 30.877 29.762 -0.258 0.000 1.790 47 H HN 0.433 nan 8.280 nan 0.000 0.556 48 F N 0.437 120.367 119.950 -0.032 0.000 2.536 48 F HA 0.281 4.808 4.527 0.001 0.000 0.322 48 F C -0.086 175.687 175.800 -0.044 0.000 1.144 48 F CA -1.010 56.952 58.000 -0.065 0.000 0.924 48 F CB 1.248 40.163 39.000 -0.142 0.000 1.181 48 F HN 0.601 nan 8.300 nan 0.000 0.438 49 D N 0.808 121.295 120.400 0.145 0.000 2.479 49 D HA 0.321 4.961 4.640 0.001 0.000 0.216 49 D C 1.229 177.600 176.300 0.119 0.000 1.110 49 D CA 0.607 54.650 54.000 0.072 0.000 0.841 49 D CB 1.214 42.008 40.800 -0.010 0.000 1.040 49 D HN 0.973 nan 8.370 nan 0.000 0.505 50 G N 0.378 109.268 108.800 0.151 0.000 2.738 50 G HA2 -0.166 3.794 3.960 0.001 0.000 0.195 50 G HA3 -0.166 3.794 3.960 0.001 0.000 0.195 50 G C 0.530 175.482 174.900 0.086 0.000 1.001 50 G CA 0.054 45.224 45.100 0.116 0.000 0.759 50 G HN 0.186 nan 8.290 nan 0.000 0.494 51 S N 0.999 116.746 115.700 0.079 0.000 2.484 51 S HA 0.574 5.044 4.470 0.001 0.000 0.242 51 S C -0.630 174.008 174.600 0.063 0.000 1.158 51 S CA 0.017 58.252 58.200 0.059 0.000 1.162 51 S CB 0.606 63.832 63.200 0.043 0.000 0.850 51 S HN 0.550 nan 8.310 nan 0.000 0.477 52 D N -0.499 119.950 120.400 0.082 0.000 2.654 52 D HA 0.476 5.116 4.640 0.001 0.000 0.231 52 D C -0.103 176.253 176.300 0.093 0.000 1.239 52 D CA -0.399 53.650 54.000 0.082 0.000 0.790 52 D CB 1.158 42.014 40.800 0.094 0.000 1.480 52 D HN 0.213 nan 8.370 nan 0.000 0.442 53 G N 1.266 110.115 108.800 0.082 0.000 2.365 53 G HA2 0.469 4.430 3.960 0.001 0.000 0.249 53 G HA3 0.469 4.430 3.960 0.001 0.000 0.249 53 G C -0.878 174.123 174.900 0.169 0.000 1.288 53 G CA 0.260 45.411 45.100 0.085 0.000 0.887 53 G HN 0.433 nan 8.290 nan 0.000 0.524 54 F N 1.809 121.699 119.950 -0.099 0.000 2.689 54 F HA 0.419 4.946 4.527 0.001 0.000 0.314 54 F C -0.301 175.389 175.800 -0.182 0.000 1.068 54 F CA -0.567 57.333 58.000 -0.168 0.000 1.023 54 F CB 0.764 39.578 39.000 -0.310 0.000 1.264 54 F HN 0.881 nan 8.300 nan 0.000 0.474 55 S N 4.818 119.934 115.700 -0.974 0.000 2.794 55 S HA 0.935 5.406 4.470 0.001 0.000 0.299 55 S C -1.314 172.779 174.600 -0.844 0.000 1.179 55 S CA -0.757 57.007 58.200 -0.726 0.000 0.838 55 S CB 2.197 65.186 63.200 -0.353 0.000 1.206 55 S HN 1.358 nan 8.310 nan 0.000 0.523 56 L N -0.946 120.004 121.223 -0.455 0.000 2.680 56 L HA 0.560 4.900 4.340 0.001 0.000 0.260 56 L C -1.544 175.225 176.870 -0.168 0.000 0.975 56 L CA -0.709 53.952 54.840 -0.298 0.000 0.920 56 L CB 1.415 43.331 42.059 -0.239 0.000 1.234 56 L HN 0.676 nan 8.230 nan 0.000 0.429 57 D N 4.124 124.447 120.400 -0.129 0.000 2.434 57 D HA 0.210 4.850 4.640 0.001 0.000 0.252 57 D C 0.034 176.295 176.300 -0.064 0.000 1.185 57 D CA 0.191 54.138 54.000 -0.089 0.000 0.886 57 D CB 1.224 41.983 40.800 -0.067 0.000 1.148 57 D HN 0.618 nan 8.370 nan 0.000 0.483 58 L N 3.893 125.075 121.223 -0.068 0.000 2.513 58 L HA 0.010 4.350 4.340 0.001 0.000 0.272 58 L C 0.420 177.267 176.870 -0.038 0.000 1.187 58 L CA -0.591 54.214 54.840 -0.058 0.000 0.895 58 L CB 0.858 42.871 42.059 -0.076 0.000 1.147 58 L HN 0.167 nan 8.230 nan 0.000 0.483 59 V N 2.862 122.763 119.914 -0.021 0.000 2.420 59 V HA -0.097 4.023 4.120 0.001 0.000 0.274 59 V C 0.484 176.572 176.094 -0.009 0.000 1.003 59 V CA -0.073 62.225 62.300 -0.003 0.000 1.092 59 V CB 0.380 32.216 31.823 0.023 0.000 1.002 59 V HN 0.692 nan 8.190 nan 0.000 0.473 60 D N 5.990 126.385 120.400 -0.009 0.000 2.363 60 D HA 0.067 4.707 4.640 0.001 0.000 0.263 60 D C 0.779 177.081 176.300 0.003 0.000 1.258 60 D CA 0.007 54.001 54.000 -0.009 0.000 0.907 60 D CB 0.800 41.594 40.800 -0.010 0.000 1.107 60 D HN 0.301 nan 8.370 nan 0.000 0.495 61 M N 2.883 122.485 119.600 0.002 0.000 2.369 61 M HA 0.332 4.813 4.480 0.001 0.000 0.254 61 M C 0.409 176.718 176.300 0.014 0.000 1.136 61 M CA 0.584 55.892 55.300 0.015 0.000 1.190 61 M CB -1.173 31.438 32.600 0.017 0.000 1.289 61 M HN 0.484 nan 8.290 nan 0.000 0.468 62 A N 1.740 124.565 122.820 0.009 0.000 2.521 62 A HA 0.397 4.717 4.320 0.001 0.000 0.298 62 A C -0.869 176.719 177.584 0.006 0.000 1.044 62 A CA -1.018 51.025 52.037 0.010 0.000 0.911 62 A CB 0.576 19.585 19.000 0.015 0.000 1.376 62 A HN 0.487 nan 8.150 nan 0.000 0.392 63 D N 1.743 122.145 120.400 0.004 0.000 2.398 63 D HA 0.681 5.322 4.640 0.001 0.000 0.247 63 D C 0.506 176.810 176.300 0.006 0.000 1.227 63 D CA 0.608 54.609 54.000 0.002 0.000 0.980 63 D CB 1.804 42.604 40.800 -0.001 0.000 1.106 63 D HN 1.496 nan 8.370 nan 0.000 0.493 64 G N -0.441 108.362 108.800 0.006 0.000 2.368 64 G HA2 0.287 4.247 3.960 0.001 0.000 0.269 64 G HA3 0.287 4.247 3.960 0.001 0.000 0.269 64 G C -2.840 172.065 174.900 0.008 0.000 1.291 64 G CA -0.839 44.266 45.100 0.007 0.000 0.903 64 G HN 0.561 nan 8.290 nan 0.000 0.483 65 P HA 0.639 nan 4.420 nan 0.000 0.274 65 P C 0.354 177.661 177.300 0.011 0.000 1.256 65 P CA 0.938 64.044 63.100 0.008 0.000 0.795 65 P CB 1.098 32.803 31.700 0.008 0.000 1.038 66 G N -0.345 108.460 108.800 0.010 0.000 2.339 66 G HA2 0.054 4.014 3.960 0.001 0.000 0.381 66 G HA3 0.054 4.014 3.960 0.001 0.000 0.381 66 G C -0.447 174.458 174.900 0.009 0.000 1.400 66 G CA -0.510 44.597 45.100 0.012 0.000 1.002 66 G HN 0.427 nan 8.290 nan 0.000 0.633 67 E N -1.686 118.518 120.200 0.007 0.000 2.505 67 E HA 0.244 4.594 4.350 0.001 0.000 0.212 67 E C 0.004 176.609 176.600 0.008 0.000 0.825 67 E CA 0.383 56.785 56.400 0.003 0.000 1.333 67 E CB 1.942 31.636 29.700 -0.010 0.000 1.319 67 E HN 0.290 nan 8.360 nan 0.000 0.658 68 V N 2.378 122.298 119.914 0.010 0.000 2.380 68 V HA 0.137 4.257 4.120 0.001 0.000 0.268 68 V C -0.054 176.071 176.094 0.053 0.000 1.008 68 V CA -0.546 61.766 62.300 0.020 0.000 0.823 68 V CB 1.101 32.905 31.823 -0.032 0.000 1.053 68 V HN 0.071 nan 8.190 nan 0.000 0.446 69 T N 3.489 118.091 114.554 0.079 0.000 2.934 69 T HA 0.220 4.571 4.350 0.001 0.000 0.306 69 T C 0.038 174.808 174.700 0.117 0.000 1.042 69 T CA 0.270 62.420 62.100 0.083 0.000 1.145 69 T CB 0.576 69.484 68.868 0.066 0.000 0.982 69 T HN 0.350 nan 8.240 nan 0.000 0.544 70 V N 7.390 127.355 119.914 0.085 0.000 2.353 70 V HA 0.301 4.421 4.120 0.001 0.000 0.264 70 V C 0.274 176.395 176.094 0.045 0.000 1.049 70 V CA -0.730 61.623 62.300 0.088 0.000 0.896 70 V CB 0.436 32.302 31.823 0.072 0.000 1.025 70 V HN 0.732 nan 8.190 nan 0.000 0.475 71 I N 5.203 125.828 120.570 0.092 0.000 2.363 71 I HA 0.168 4.338 4.170 0.001 0.000 0.292 71 I C 0.317 176.394 176.117 -0.066 0.000 1.075 71 I CA 0.424 61.734 61.300 0.018 0.000 1.333 71 I CB 0.485 38.542 38.000 0.094 0.000 1.415 71 I HN 0.571 nan 8.210 nan 0.000 0.502 72 C N 6.667 125.827 119.300 -0.234 0.000 2.206 72 C HA 0.352 4.813 4.460 0.001 0.000 0.324 72 C C 0.638 175.285 174.990 -0.572 0.000 1.120 72 C CA -1.066 57.651 59.018 -0.501 0.000 1.546 72 C CB -0.961 26.228 27.740 -0.918 0.000 2.023 72 C HN 0.760 nan 8.230 nan 0.000 0.448 73 C N 2.718 121.860 119.300 -0.264 0.000 2.703 73 C HA 0.438 4.899 4.460 0.001 0.000 0.411 73 C C 1.450 176.427 174.990 -0.021 0.000 1.290 73 C CA -0.069 58.883 59.018 -0.111 0.000 2.054 73 C CB -0.455 27.283 27.740 -0.003 0.000 2.732 73 C HN 0.955 nan 8.230 nan 0.000 0.650 74 A N 2.384 125.256 122.820 0.087 0.000 2.310 74 A HA 0.589 4.910 4.320 0.001 0.000 0.260 74 A C 0.826 178.504 177.584 0.156 0.000 1.112 74 A CA 0.391 52.557 52.037 0.214 0.000 0.804 74 A CB -0.280 18.784 19.000 0.107 0.000 1.081 74 A HN 1.154 nan 8.150 nan 0.000 0.499 75 G N -1.559 107.282 108.800 0.068 0.000 2.508 75 G HA2 0.452 4.413 3.960 0.001 0.000 0.278 75 G HA3 0.452 4.413 3.960 0.001 0.000 0.278 75 G C 0.270 175.118 174.900 -0.087 0.000 1.389 75 G CA 0.560 45.667 45.100 0.011 0.000 1.050 75 G HN 0.672 nan 8.290 nan 0.000 0.522 76 T N -0.113 114.413 114.554 -0.047 0.000 3.058 76 T HA 0.529 4.879 4.350 0.001 0.000 0.278 76 T C 0.938 175.657 174.700 0.033 0.000 0.974 76 T CA 0.366 62.460 62.100 -0.010 0.000 0.893 76 T CB 0.462 69.352 68.868 0.037 0.000 1.138 76 T HN 0.761 nan 8.240 nan 0.000 0.529 77 A N 0.969 123.776 122.820 -0.021 0.000 2.275 77 A HA 0.872 5.192 4.320 0.001 0.000 0.282 77 A C 1.887 179.444 177.584 -0.044 0.000 1.275 77 A CA 0.176 52.230 52.037 0.029 0.000 0.842 77 A CB -0.218 18.824 19.000 0.069 0.000 1.280 77 A HN 0.278 nan 8.150 nan 0.000 0.508 78 A N -0.615 122.207 122.820 0.004 0.000 1.968 78 A HA 0.078 4.398 4.320 0.001 0.000 0.217 78 A C 1.398 178.957 177.584 -0.042 0.000 1.169 78 A CA 1.629 53.659 52.037 -0.011 0.000 0.638 78 A CB -0.370 18.625 19.000 -0.007 0.000 0.812 78 A HN 1.123 nan 8.150 nan 0.000 0.446 79 I N -2.323 118.218 120.570 -0.050 0.000 3.889 79 I HA 0.305 4.475 4.170 0.001 0.000 0.332 79 I C -0.071 176.059 176.117 0.022 0.000 1.493 79 I CA -0.050 61.246 61.300 -0.007 0.000 1.158 79 I CB -1.227 36.750 38.000 -0.038 0.000 1.117 79 I HN -0.064 nan 8.210 nan 0.000 0.411 80 S N 1.334 116.960 115.700 -0.125 0.000 2.652 80 S HA 0.841 5.311 4.470 0.001 0.000 0.267 80 S C 0.552 174.980 174.600 -0.285 0.000 1.201 80 S CA 0.348 58.394 58.200 -0.256 0.000 0.996 80 S CB 0.992 64.016 63.200 -0.294 0.000 1.054 80 S HN 0.888 nan 8.310 nan 0.000 0.561 81 G N 0.273 108.863 108.800 -0.350 0.000 2.402 81 G HA2 0.076 4.036 3.960 0.001 0.000 0.666 81 G HA3 0.076 4.036 3.960 0.001 0.000 0.666 81 G C -3.106 171.653 174.900 -0.235 0.000 1.402 81 G CA -1.080 43.901 45.100 -0.199 0.000 0.920 81 G HN 0.373 nan 8.290 nan 0.000 0.651 82 P HA -0.066 nan 4.420 nan 0.000 0.231 82 P C 1.263 178.625 177.300 0.103 0.000 1.154 82 P CA 1.676 64.869 63.100 0.154 0.000 0.762 82 P CB -0.279 31.489 31.700 0.114 0.000 0.790 83 H N -0.846 118.266 119.070 0.069 0.000 2.436 83 H HA -0.045 4.511 4.556 0.000 0.000 0.294 83 H C 1.766 177.081 175.328 -0.020 0.000 1.048 83 H CA 1.029 57.090 56.048 0.022 0.000 1.353 83 H CB -1.095 28.663 29.762 -0.006 0.000 1.414 83 H HN 0.254 nan 8.280 nan 0.000 0.536 84 E N 0.673 120.601 120.200 -0.454 0.000 2.106 84 E HA -0.175 4.176 4.350 0.001 0.000 0.192 84 E C 0.780 177.198 176.600 -0.303 0.000 0.984 84 E CA 0.793 56.967 56.400 -0.376 0.000 0.806 84 E CB -0.521 28.800 29.700 -0.630 0.000 0.750 84 E HN 0.490 nan 8.360 nan 0.000 0.458 85 F N 2.153 122.032 119.950 -0.118 0.000 2.788 85 F HA 0.035 4.562 4.527 0.000 0.000 0.300 85 F C 1.904 177.687 175.800 -0.029 0.000 1.229 85 F CA 0.807 58.769 58.000 -0.063 0.000 1.446 85 F CB -0.223 38.745 39.000 -0.053 0.000 1.118 85 F HN -0.013 nan 8.300 nan 0.000 0.579 86 T N -0.838 113.774 114.554 0.097 0.000 2.857 86 T HA -0.107 4.244 4.350 0.001 0.000 0.266 86 T C 2.356 177.088 174.700 0.053 0.000 1.048 86 T CA 0.864 63.010 62.100 0.077 0.000 1.139 86 T CB 0.020 68.924 68.868 0.061 0.000 0.874 86 T HN 0.118 nan 8.240 nan 0.000 0.455 87 R N 0.857 121.373 120.500 0.026 0.000 2.073 87 R HA 0.040 4.380 4.340 0.001 0.000 0.234 87 R C 2.301 178.625 176.300 0.039 0.000 1.134 87 R CA 0.932 57.039 56.100 0.012 0.000 0.952 87 R CB -1.196 29.089 30.300 -0.025 0.000 0.850 87 R HN 0.312 nan 8.270 nan 0.000 0.433 88 L N 0.944 122.212 121.223 0.074 0.000 2.275 88 L HA 0.040 4.381 4.340 0.001 0.000 0.215 88 L C 2.075 179.001 176.870 0.093 0.000 1.119 88 L CA 1.482 56.384 54.840 0.104 0.000 0.790 88 L CB -0.544 41.626 42.059 0.186 0.000 0.919 88 L HN 0.124 nan 8.230 nan 0.000 0.443 89 A N -0.534 122.341 122.820 0.092 0.000 1.898 89 A HA -0.022 4.298 4.320 0.001 0.000 0.216 89 A C 2.294 179.906 177.584 0.046 0.000 1.181 89 A CA 1.351 53.428 52.037 0.067 0.000 0.620 89 A CB -1.369 17.671 19.000 0.066 0.000 0.819 89 A HN 0.480 nan 8.150 nan 0.000 0.442 90 G N -0.944 107.880 108.800 0.040 0.000 2.448 90 G HA2 0.145 4.105 3.960 0.001 0.000 0.218 90 G HA3 0.145 4.105 3.960 0.001 0.000 0.218 90 G C 1.586 176.502 174.900 0.027 0.000 1.135 90 G CA 1.131 46.248 45.100 0.028 0.000 0.784 90 G HN 0.722 nan 8.290 nan 0.000 0.543 91 A N 0.571 123.412 122.820 0.034 0.000 1.929 91 A HA 0.240 4.560 4.320 0.001 0.000 0.216 91 A C 1.949 179.553 177.584 0.033 0.000 1.176 91 A CA 0.515 52.571 52.037 0.032 0.000 0.628 91 A CB -0.240 18.783 19.000 0.040 0.000 0.816 91 A HN 0.308 nan 8.150 nan 0.000 0.444 92 L N 0.400 121.647 121.223 0.040 0.000 2.715 92 L HA 0.099 4.439 4.340 0.001 0.000 0.238 92 L C 0.323 177.211 176.870 0.030 0.000 1.212 92 L CA -0.238 54.625 54.840 0.039 0.000 1.017 92 L CB -0.304 41.783 42.059 0.047 0.000 1.269 92 L HN 0.228 nan 8.230 nan 0.000 0.452 93 R N 0.599 121.114 120.500 0.025 0.000 2.325 93 R HA 0.285 4.625 4.340 0.001 0.000 0.323 93 R C 0.944 177.254 176.300 0.017 0.000 1.177 93 R CA 0.629 56.740 56.100 0.019 0.000 1.018 93 R CB 0.420 30.730 30.300 0.017 0.000 1.070 93 R HN 0.437 nan 8.270 nan 0.000 0.495 94 G N 2.093 110.903 108.800 0.016 0.000 2.541 94 G HA2 -0.252 3.708 3.960 0.001 0.000 0.201 94 G HA3 -0.252 3.708 3.960 0.001 0.000 0.201 94 G C 0.579 175.489 174.900 0.016 0.000 1.026 94 G CA -0.268 44.840 45.100 0.014 0.000 0.687 94 G HN 0.396 nan 8.290 nan 0.000 0.492 95 I N 2.018 122.601 120.570 0.021 0.000 2.244 95 I HA 0.583 4.753 4.170 0.001 0.000 0.231 95 I C 1.505 177.638 176.117 0.027 0.000 1.065 95 I CA 1.977 63.292 61.300 0.025 0.000 1.358 95 I CB -0.420 37.600 38.000 0.033 0.000 1.130 95 I HN 0.780 nan 8.210 nan 0.000 0.411 96 A N 0.741 123.581 122.820 0.033 0.000 2.459 96 A HA 0.666 4.986 4.320 0.001 0.000 0.296 96 A C -2.650 174.954 177.584 0.034 0.000 1.039 96 A CA -1.258 50.800 52.037 0.035 0.000 0.698 96 A CB 0.653 19.681 19.000 0.047 0.000 1.261 96 A HN 0.032 nan 8.150 nan 0.000 0.405 97 P HA 0.353 nan 4.420 nan 0.000 0.272 97 P C -0.568 176.743 177.300 0.017 0.000 1.254 97 P CA -0.063 63.049 63.100 0.020 0.000 0.795 97 P CB 0.783 32.491 31.700 0.013 0.000 1.022 98 V N 2.053 121.969 119.914 0.004 0.000 2.531 98 V HA 0.332 4.452 4.120 0.001 0.000 0.301 98 V C 0.405 176.475 176.094 -0.040 0.000 1.034 98 V CA -0.535 61.753 62.300 -0.020 0.000 0.865 98 V CB 1.771 33.584 31.823 -0.017 0.000 0.995 98 V HN 0.427 nan 8.190 nan 0.000 0.424 99 R N 3.389 123.851 120.500 -0.063 0.000 2.860 99 R HA 0.477 4.817 4.340 0.001 0.000 0.282 99 R C 0.192 176.424 176.300 -0.112 0.000 1.408 99 R CA -0.397 55.657 56.100 -0.076 0.000 1.636 99 R CB 1.198 31.450 30.300 -0.081 0.000 1.187 99 R HN 0.766 nan 8.270 nan 0.000 0.611 100 A N 1.905 124.647 122.820 -0.130 0.000 2.513 100 A HA 0.141 4.461 4.320 0.001 0.000 0.274 100 A C 0.591 178.114 177.584 -0.102 0.000 1.115 100 A CA -0.107 51.820 52.037 -0.184 0.000 0.792 100 A CB 0.014 18.924 19.000 -0.150 0.000 1.053 100 A HN 0.292 nan 8.150 nan 0.000 0.515 101 V N 7.022 126.872 119.914 -0.105 0.000 2.439 101 V HA 0.194 4.314 4.120 0.001 0.000 0.271 101 V C -1.716 174.379 176.094 0.002 0.000 1.040 101 V CA -1.072 61.199 62.300 -0.049 0.000 1.002 101 V CB 0.751 32.548 31.823 -0.043 0.000 1.000 101 V HN 0.820 nan 8.190 nan 0.000 0.477 102 P HA 0.168 nan 4.420 nan 0.000 0.282 102 P C -0.745 176.638 177.300 0.137 0.000 1.262 102 P CA -0.471 62.682 63.100 0.087 0.000 0.773 102 P CB 0.860 32.608 31.700 0.080 0.000 0.879 103 Q N 4.795 124.714 119.800 0.199 0.000 2.296 103 Q HA 0.240 4.580 4.340 0.001 0.000 0.262 103 Q C -1.726 174.501 176.000 0.379 0.000 0.981 103 Q CA -1.486 54.482 55.803 0.274 0.000 0.905 103 Q CB 0.272 29.196 28.738 0.311 0.000 1.186 103 Q HN 0.457 nan 8.270 nan 0.000 0.399 104 P HA 0.092 nan 4.420 nan 0.000 0.274 104 P C 0.567 178.001 177.300 0.224 0.000 1.256 104 P CA 0.387 63.726 63.100 0.398 0.000 0.795 104 P CB 0.759 32.823 31.700 0.607 0.000 1.038 105 G N -0.280 108.626 108.800 0.176 0.000 2.320 105 G HA2 -0.353 3.607 3.960 0.001 0.000 0.242 105 G HA3 -0.353 3.607 3.960 0.001 0.000 0.242 105 G C 0.824 175.661 174.900 -0.104 0.000 1.033 105 G CA 0.393 45.479 45.100 -0.023 0.000 0.620 105 G HN 0.458 nan 8.290 nan 0.000 0.517 106 Y N 1.122 121.539 120.300 0.196 0.000 2.153 106 Y HA 0.302 4.853 4.550 0.001 0.000 0.289 106 Y C 1.804 177.775 175.900 0.118 0.000 1.127 106 Y CA 1.249 59.435 58.100 0.144 0.000 1.131 106 Y CB -0.171 38.368 38.460 0.133 0.000 0.995 106 Y HN 0.485 nan 8.280 nan 0.000 0.505 107 E N 1.472 121.830 120.200 0.263 0.000 2.349 107 E HA 0.023 4.373 4.350 0.001 0.000 0.265 107 E C -0.265 176.417 176.600 0.136 0.000 1.064 107 E CA -0.423 56.083 56.400 0.177 0.000 0.886 107 E CB 0.568 30.363 29.700 0.159 0.000 1.036 107 E HN 0.193 nan 8.360 nan 0.000 0.413 108 E N 1.671 121.933 120.200 0.103 0.000 2.653 108 E HA -0.154 4.196 4.350 0.001 0.000 0.264 108 E C 0.562 177.216 176.600 0.089 0.000 0.949 108 E CA 1.306 57.755 56.400 0.081 0.000 0.953 108 E CB 0.050 29.788 29.700 0.063 0.000 0.925 108 E HN 0.811 nan 8.360 nan 0.000 0.475 109 G N 3.925 112.771 108.800 0.078 0.000 2.317 109 G HA2 -0.297 3.663 3.960 0.001 0.000 0.227 109 G HA3 -0.297 3.663 3.960 0.001 0.000 0.227 109 G C -0.118 174.850 174.900 0.113 0.000 1.042 109 G CA 0.254 45.407 45.100 0.087 0.000 0.623 109 G HN 0.618 nan 8.290 nan 0.000 0.509 110 E N 2.362 122.654 120.200 0.153 0.000 2.290 110 E HA 0.401 4.751 4.350 0.001 0.000 0.277 110 E C -2.122 174.506 176.600 0.046 0.000 1.035 110 E CA -1.583 54.927 56.400 0.183 0.000 0.873 110 E CB 1.103 31.012 29.700 0.350 0.000 1.029 110 E HN 0.270 nan 8.360 nan 0.000 0.419 111 P HA 0.082 nan 4.420 nan 0.000 0.275 111 P C -0.732 176.563 177.300 -0.007 0.000 1.270 111 P CA -0.125 62.947 63.100 -0.047 0.000 0.791 111 P CB 0.581 32.262 31.700 -0.032 0.000 1.089 112 L N 0.009 121.076 121.223 -0.260 0.000 2.342 112 L HA 0.567 4.907 4.340 0.001 0.000 0.271 112 L C -2.405 173.893 176.870 -0.955 0.000 1.008 112 L CA -2.515 52.040 54.840 -0.476 0.000 0.818 112 L CB 1.808 43.746 42.059 -0.201 0.000 1.296 112 L HN 0.167 nan 8.230 nan 0.000 0.427 113 P HA 0.175 nan 4.420 nan 0.000 0.289 113 P C 0.160 177.021 177.300 -0.731 0.000 1.299 113 P CA -0.454 62.037 63.100 -1.015 0.000 0.766 113 P CB 0.950 32.258 31.700 -0.654 0.000 1.226 114 S N -1.458 113.936 115.700 -0.510 0.000 2.412 114 S HA 0.104 4.574 4.470 0.001 0.000 0.223 114 S C 0.862 175.293 174.600 -0.281 0.000 1.048 114 S CA 1.172 59.123 58.200 -0.416 0.000 0.954 114 S CB -0.434 62.607 63.200 -0.265 0.000 0.840 114 S HN 0.647 nan 8.310 nan 0.000 0.503 115 S N -0.375 115.208 115.700 -0.196 0.000 3.121 115 S HA 0.464 4.934 4.470 0.001 0.000 0.324 115 S C 0.659 175.211 174.600 -0.080 0.000 1.192 115 S CA -0.629 57.508 58.200 -0.106 0.000 0.937 115 S CB 0.092 63.274 63.200 -0.030 0.000 1.336 115 S HN 0.116 nan 8.310 nan 0.000 0.664 116 M N 0.944 120.527 119.600 -0.028 0.000 2.236 116 M HA 0.259 4.740 4.480 0.001 0.000 0.266 116 M C 2.072 178.369 176.300 -0.006 0.000 1.070 116 M CA 1.644 56.897 55.300 -0.078 0.000 1.137 116 M CB -1.770 30.665 32.600 -0.276 0.000 1.378 116 M HN 0.896 nan 8.290 nan 0.000 0.426 117 A N -0.495 122.355 122.820 0.049 0.000 2.258 117 A HA 0.339 4.659 4.320 0.001 0.000 0.206 117 A C 1.939 179.566 177.584 0.072 0.000 1.222 117 A CA 1.140 53.224 52.037 0.078 0.000 0.822 117 A CB -0.639 18.418 19.000 0.096 0.000 0.804 117 A HN 0.435 nan 8.150 nan 0.000 0.483 118 A N -1.634 121.220 122.820 0.057 0.000 2.127 118 A HA 0.348 4.668 4.320 0.001 0.000 0.204 118 A C 1.874 179.587 177.584 0.216 0.000 1.243 118 A CA 0.993 53.085 52.037 0.092 0.000 0.887 118 A CB -0.253 18.730 19.000 -0.028 0.000 0.933 118 A HN 0.681 nan 8.150 nan 0.000 0.479 119 V N -0.401 119.626 119.914 0.188 0.000 2.492 119 V HA 0.158 4.278 4.120 0.001 0.000 0.241 119 V C 2.495 178.723 176.094 0.223 0.000 1.041 119 V CA 1.892 64.382 62.300 0.317 0.000 1.057 119 V CB -0.199 31.856 31.823 0.386 0.000 0.711 119 V HN 0.469 nan 8.190 nan 0.000 0.468 120 A N 0.043 122.945 122.820 0.137 0.000 2.070 120 A HA 0.017 4.337 4.320 0.001 0.000 0.220 120 A C 2.312 179.953 177.584 0.095 0.000 1.159 120 A CA 2.099 54.194 52.037 0.096 0.000 0.656 120 A CB -0.789 18.249 19.000 0.063 0.000 0.800 120 A HN 0.865 nan 8.150 nan 0.000 0.453 121 A N -0.466 122.419 122.820 0.108 0.000 1.840 121 A HA 0.047 4.367 4.320 0.001 0.000 0.214 121 A C 2.134 179.761 177.584 0.072 0.000 1.198 121 A CA 1.571 53.661 52.037 0.088 0.000 0.608 121 A CB -0.990 18.067 19.000 0.096 0.000 0.839 121 A HN 0.440 nan 8.150 nan 0.000 0.443 122 V N 0.460 120.435 119.914 0.102 0.000 2.469 122 V HA -0.305 3.815 4.120 0.001 0.000 0.251 122 V C 2.423 178.522 176.094 0.008 0.000 1.064 122 V CA 2.163 64.494 62.300 0.051 0.000 1.066 122 V CB -1.034 30.831 31.823 0.070 0.000 0.667 122 V HN 0.626 nan 8.190 nan 0.000 0.461 123 Q N -0.478 119.348 119.800 0.044 0.000 2.389 123 Q HA 0.109 4.450 4.340 0.001 0.000 0.204 123 Q C 2.347 178.337 176.000 -0.016 0.000 0.944 123 Q CA 1.006 56.817 55.803 0.013 0.000 0.908 123 Q CB -0.144 28.624 28.738 0.049 0.000 1.002 123 Q HN 0.679 nan 8.270 nan 0.000 0.493 124 A N 1.508 124.327 122.820 -0.002 0.000 1.968 124 A HA -0.170 4.150 4.320 0.001 0.000 0.217 124 A C 1.576 179.119 177.584 -0.068 0.000 1.169 124 A CA 1.234 53.260 52.037 -0.019 0.000 0.638 124 A CB -0.124 18.885 19.000 0.015 0.000 0.812 124 A HN 0.214 nan 8.150 nan 0.000 0.446 125 D N 0.531 120.893 120.400 -0.063 0.000 2.097 125 D HA -0.110 4.530 4.640 0.001 0.000 0.195 125 D C 2.188 178.419 176.300 -0.116 0.000 0.989 125 D CA 1.576 55.524 54.000 -0.087 0.000 0.827 125 D CB -0.356 40.400 40.800 -0.073 0.000 0.966 125 D HN 0.439 nan 8.370 nan 0.000 0.456 126 A N 0.900 123.650 122.820 -0.116 0.000 1.969 126 A HA -0.091 4.229 4.320 0.001 0.000 0.218 126 A C 2.544 180.030 177.584 -0.163 0.000 1.169 126 A CA 0.847 52.806 52.037 -0.130 0.000 0.635 126 A CB -0.545 18.383 19.000 -0.120 0.000 0.810 126 A HN 0.133 nan 8.150 nan 0.000 0.445 127 V N 0.144 119.943 119.914 -0.190 0.000 2.427 127 V HA -0.230 3.890 4.120 0.001 0.000 0.248 127 V C 2.325 178.205 176.094 -0.357 0.000 1.051 127 V CA 1.926 64.043 62.300 -0.305 0.000 1.048 127 V CB -0.611 31.009 31.823 -0.338 0.000 0.666 127 V HN 0.580 nan 8.190 nan 0.000 0.456 128 I N -0.632 119.764 120.570 -0.289 0.000 2.406 128 I HA -0.117 4.053 4.170 0.001 0.000 0.249 128 I C 2.689 178.683 176.117 -0.205 0.000 1.122 128 I CA 0.966 62.085 61.300 -0.302 0.000 1.431 128 I CB -0.407 37.359 38.000 -0.390 0.000 1.087 128 I HN 0.211 nan 8.210 nan 0.000 0.424 129 R N 1.276 121.675 120.500 -0.167 0.000 2.088 129 R HA -0.213 4.127 4.340 0.001 0.000 0.232 129 R C 2.453 178.691 176.300 -0.103 0.000 1.136 129 R CA 2.723 58.752 56.100 -0.120 0.000 0.926 129 R CB -0.478 29.757 30.300 -0.109 0.000 0.837 129 R HN 0.437 nan 8.270 nan 0.000 0.429 130 T N -1.549 112.936 114.554 -0.116 0.000 2.951 130 T HA -0.098 4.252 4.350 0.001 0.000 0.268 130 T C 1.622 176.267 174.700 -0.092 0.000 1.073 130 T CA 0.772 62.814 62.100 -0.096 0.000 1.134 130 T CB -0.008 68.800 68.868 -0.100 0.000 0.884 130 T HN 0.190 nan 8.240 nan 0.000 0.479 131 Q N 1.615 121.339 119.800 -0.125 0.000 1.224 131 Q HA 0.462 4.803 4.340 0.001 0.000 0.719 131 Q C 1.507 177.487 176.000 -0.032 0.000 0.890 131 Q CA 1.822 57.565 55.803 -0.100 0.000 0.894 131 Q CB -0.804 27.823 28.738 -0.184 0.000 1.169 131 Q HN 0.698 nan 8.270 nan 0.000 0.295 132 G N -0.341 108.465 108.800 0.009 0.000 2.541 132 G HA2 -0.217 3.743 3.960 0.001 0.000 0.208 132 G HA3 -0.217 3.743 3.960 0.001 0.000 0.208 132 G C -0.582 174.380 174.900 0.103 0.000 1.191 132 G CA 0.187 45.321 45.100 0.057 0.000 1.217 132 G HN 0.628 nan 8.290 nan 0.000 0.566 133 D N 0.954 121.393 120.400 0.066 0.000 2.324 133 D HA 0.146 4.787 4.640 0.001 0.000 0.235 133 D C 0.686 177.022 176.300 0.059 0.000 1.095 133 D CA 0.442 54.477 54.000 0.057 0.000 0.871 133 D CB 0.388 41.205 40.800 0.030 0.000 0.906 133 D HN 0.295 nan 8.370 nan 0.000 0.522 134 K N 1.919 122.365 120.400 0.077 0.000 2.248 134 K HA 0.355 4.675 4.320 0.001 0.000 0.281 134 K C -2.637 174.057 176.600 0.157 0.000 1.054 134 K CA -2.189 54.147 56.287 0.082 0.000 0.903 134 K CB 1.283 33.817 32.500 0.057 0.000 1.077 134 K HN -0.166 nan 8.250 nan 0.000 0.474 135 P HA 0.155 nan 4.420 nan 0.000 0.269 135 P C -1.161 176.284 177.300 0.241 0.000 1.215 135 P CA -0.038 63.143 63.100 0.134 0.000 0.780 135 P CB 0.301 32.010 31.700 0.014 0.000 0.898 136 F N -0.684 119.265 119.950 -0.002 0.000 2.668 136 F HA 0.684 5.211 4.527 0.000 0.000 0.309 136 F C -1.529 174.283 175.800 0.020 0.000 1.117 136 F CA -1.498 56.506 58.000 0.006 0.000 0.951 136 F CB 1.220 40.225 39.000 0.009 0.000 1.323 136 F HN 0.115 nan 8.300 nan 0.000 0.451 137 V N 0.900 120.870 119.914 0.092 0.000 2.447 137 V HA 0.679 4.800 4.120 0.001 0.000 0.292 137 V C -0.465 175.726 176.094 0.162 0.000 1.021 137 V CA -0.894 61.443 62.300 0.061 0.000 0.850 137 V CB 0.378 32.296 31.823 0.160 0.000 1.005 137 V HN 0.893 nan 8.190 nan 0.000 0.426 138 V N 3.478 123.481 119.914 0.147 0.000 3.096 138 V HA 0.801 4.921 4.120 0.001 0.000 0.306 138 V C 0.849 177.001 176.094 0.096 0.000 1.088 138 V CA 0.825 63.213 62.300 0.147 0.000 1.129 138 V CB 1.147 33.059 31.823 0.149 0.000 1.014 138 V HN 1.505 nan 8.190 nan 0.000 0.486 139 A N 1.455 124.306 122.820 0.051 0.000 2.608 139 A HA 0.919 5.239 4.320 0.001 0.000 0.292 139 A C -0.241 177.371 177.584 0.046 0.000 1.066 139 A CA 0.079 52.141 52.037 0.043 0.000 0.676 139 A CB 1.647 20.671 19.000 0.041 0.000 1.277 139 A HN 1.366 nan 8.150 nan 0.000 0.413 140 G N -0.919 107.955 108.800 0.122 0.000 2.772 140 G HA2 0.600 4.560 3.960 0.001 0.000 0.284 140 G HA3 0.600 4.560 3.960 0.001 0.000 0.284 140 G C -1.523 173.564 174.900 0.312 0.000 1.217 140 G CA 0.136 45.373 45.100 0.229 0.000 0.831 140 G HN 1.829 nan 8.290 nan 0.000 0.523 141 H N -1.071 118.087 119.070 0.146 0.000 3.287 141 H HA 0.539 5.095 4.556 0.001 0.000 0.330 141 H C 0.428 175.809 175.328 0.088 0.000 1.064 141 H CA 0.794 56.888 56.048 0.076 0.000 1.544 141 H CB 1.148 30.914 29.762 0.006 0.000 1.918 141 H HN 1.113 nan 8.280 nan 0.000 0.477 142 S N 2.944 118.468 115.700 -0.293 0.000 4.155 142 S HA -0.396 4.075 4.470 0.001 0.000 0.552 142 S C 1.897 176.548 174.600 0.085 0.000 1.869 142 S CA 2.881 61.037 58.200 -0.074 0.000 4.246 142 S CB -1.649 61.452 63.200 -0.165 0.000 0.245 142 S HN 1.356 nan 8.310 nan 0.000 0.461 143 A N 1.050 123.929 122.820 0.098 0.000 1.968 143 A HA 0.310 4.631 4.320 0.001 0.000 0.217 143 A C 2.420 180.069 177.584 0.107 0.000 1.169 143 A CA 2.004 54.123 52.037 0.136 0.000 0.638 143 A CB -1.334 17.748 19.000 0.136 0.000 0.812 143 A HN 1.515 nan 8.150 nan 0.000 0.446 144 G N -0.729 108.128 108.800 0.096 0.000 2.471 144 G HA2 0.110 4.070 3.960 0.001 0.000 0.219 144 G HA3 0.110 4.070 3.960 0.001 0.000 0.219 144 G C 1.504 176.471 174.900 0.112 0.000 1.125 144 G CA 1.066 46.225 45.100 0.098 0.000 0.775 144 G HN 0.713 nan 8.290 nan 0.000 0.548 145 A N 0.402 123.290 122.820 0.113 0.000 2.016 145 A HA 0.259 4.579 4.320 0.001 0.000 0.217 145 A C 2.293 179.971 177.584 0.156 0.000 1.162 145 A CA 0.583 52.681 52.037 0.101 0.000 0.662 145 A CB -0.194 18.823 19.000 0.029 0.000 0.812 145 A HN 0.348 nan 8.150 nan 0.000 0.450 146 L N -0.994 120.341 121.223 0.187 0.000 2.156 146 L HA -0.142 4.198 4.340 0.001 0.000 0.208 146 L C 2.535 179.419 176.870 0.024 0.000 1.095 146 L CA 0.718 55.721 54.840 0.272 0.000 0.770 146 L CB -0.442 41.785 42.059 0.281 0.000 0.914 146 L HN 0.312 nan 8.230 nan 0.000 0.439 147 M N -0.552 119.052 119.600 0.007 0.000 2.236 147 M HA 0.001 4.482 4.480 0.001 0.000 0.266 147 M C 2.572 178.900 176.300 0.046 0.000 1.070 147 M CA 1.491 56.765 55.300 -0.043 0.000 1.137 147 M CB -1.269 31.306 32.600 -0.042 0.000 1.378 147 M HN 0.222 nan 8.290 nan 0.000 0.426 148 A N -0.697 122.185 122.820 0.103 0.000 1.898 148 A HA -0.203 4.117 4.320 0.001 0.000 0.216 148 A C 2.177 179.870 177.584 0.182 0.000 1.181 148 A CA 1.296 53.406 52.037 0.121 0.000 0.620 148 A CB -1.085 17.982 19.000 0.111 0.000 0.819 148 A HN 0.467 nan 8.150 nan 0.000 0.442 149 Y N 0.505 120.883 120.300 0.131 0.000 2.200 149 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 149 Y C 2.649 178.713 175.900 0.273 0.000 1.137 149 Y CA 1.163 59.395 58.100 0.221 0.000 1.163 149 Y CB -0.380 38.295 38.460 0.359 0.000 0.988 149 Y HN 0.309 nan 8.280 nan 0.000 0.518 150 A N -0.320 122.723 122.820 0.371 0.000 1.972 150 A HA -0.191 4.130 4.320 0.001 0.000 0.219 150 A C 2.108 179.768 177.584 0.126 0.000 1.169 150 A CA 1.757 53.944 52.037 0.251 0.000 0.635 150 A CB -1.043 17.911 19.000 -0.077 0.000 0.810 150 A HN 0.532 nan 8.150 nan 0.000 0.446 151 L N -0.880 120.400 121.223 0.094 0.000 2.179 151 L HA 0.131 4.471 4.340 0.001 0.000 0.208 151 L C 2.544 179.466 176.870 0.088 0.000 1.096 151 L CA 1.784 56.676 54.840 0.086 0.000 0.779 151 L CB -0.477 41.632 42.059 0.083 0.000 0.922 151 L HN 0.297 nan 8.230 nan 0.000 0.443 152 A N -1.942 120.907 122.820 0.048 0.000 1.970 152 A HA -0.069 4.251 4.320 0.001 0.000 0.216 152 A C 2.180 179.718 177.584 -0.077 0.000 1.170 152 A CA 1.728 53.763 52.037 -0.003 0.000 0.645 152 A CB -0.774 18.188 19.000 -0.064 0.000 0.816 152 A HN 0.441 nan 8.150 nan 0.000 0.447 153 T N -0.652 113.829 114.554 -0.122 0.000 2.896 153 T HA -0.041 4.310 4.350 0.001 0.000 0.263 153 T C 1.836 176.542 174.700 0.010 0.000 1.050 153 T CA 1.454 63.490 62.100 -0.107 0.000 1.140 153 T CB -0.107 68.705 68.868 -0.094 0.000 0.877 153 T HN 0.482 nan 8.240 nan 0.000 0.457 154 E N 0.873 121.108 120.200 0.059 0.000 2.153 154 E HA 0.003 4.354 4.350 0.001 0.000 0.194 154 E C 1.727 178.371 176.600 0.073 0.000 0.988 154 E CA 0.586 57.033 56.400 0.078 0.000 0.811 154 E CB -0.268 29.485 29.700 0.089 0.000 0.746 154 E HN 0.251 nan 8.360 nan 0.000 0.466 155 L N 0.280 121.551 121.223 0.081 0.000 2.492 155 L HA -0.001 4.340 4.340 0.001 0.000 0.223 155 L C 1.946 178.871 176.870 0.091 0.000 1.132 155 L CA 0.419 55.330 54.840 0.118 0.000 0.850 155 L CB -0.766 41.416 42.059 0.204 0.000 0.966 155 L HN 0.291 nan 8.230 nan 0.000 0.454 156 L N 1.583 122.828 121.223 0.036 0.000 1.944 156 L HA -0.251 4.089 4.340 0.001 0.000 0.218 156 L C 1.747 178.629 176.870 0.020 0.000 1.075 156 L CA 2.707 57.549 54.840 0.004 0.000 0.767 156 L CB -0.700 41.342 42.059 -0.028 0.000 0.890 156 L HN 0.470 nan 8.230 nan 0.000 0.434 157 D N -2.184 118.232 120.400 0.027 0.000 2.339 157 D HA -0.056 4.585 4.640 0.001 0.000 0.217 157 D C 1.687 178.017 176.300 0.049 0.000 1.050 157 D CA 0.113 54.130 54.000 0.028 0.000 0.856 157 D CB -0.424 40.388 40.800 0.021 0.000 0.922 157 D HN 0.294 nan 8.370 nan 0.000 0.518 158 R N 0.166 120.710 120.500 0.074 0.000 2.547 158 R HA 0.203 4.543 4.340 0.001 0.000 0.258 158 R C 1.009 177.407 176.300 0.164 0.000 1.115 158 R CA 0.501 56.661 56.100 0.100 0.000 1.152 158 R CB -0.528 29.829 30.300 0.095 0.000 1.221 158 R HN 0.364 nan 8.270 nan 0.000 0.539 159 G N 0.162 109.031 108.800 0.115 0.000 2.184 159 G HA2 -0.301 3.659 3.960 0.001 0.000 0.264 159 G HA3 -0.301 3.659 3.960 0.001 0.000 0.264 159 G C -0.097 174.790 174.900 -0.022 0.000 0.975 159 G CA 0.577 45.722 45.100 0.076 0.000 0.642 159 G HN 0.584 nan 8.290 nan 0.000 0.536 160 H N 0.445 119.548 119.070 0.055 0.000 2.535 160 H HA 0.370 4.926 4.556 0.001 0.000 0.232 160 H C -2.511 172.862 175.328 0.075 0.000 1.405 160 H CA -0.957 55.151 56.048 0.098 0.000 1.224 160 H CB 1.198 31.059 29.762 0.165 0.000 1.763 160 H HN 0.264 nan 8.280 nan 0.000 0.529 161 P HA 0.077 nan 4.420 nan 0.000 0.270 161 P C -2.511 174.684 177.300 -0.176 0.000 1.242 161 P CA -1.117 61.958 63.100 -0.043 0.000 0.768 161 P CB 1.045 32.714 31.700 -0.053 0.000 0.820 162 P HA 0.089 nan 4.420 nan 0.000 0.269 162 P C 1.124 178.197 177.300 -0.379 0.000 1.215 162 P CA -0.212 62.454 63.100 -0.724 0.000 0.780 162 P CB 0.859 31.972 31.700 -0.978 0.000 0.898 163 R N 0.885 121.165 120.500 -0.367 0.000 2.170 163 R HA -0.003 4.337 4.340 0.001 0.000 0.242 163 R C 1.393 177.589 176.300 -0.174 0.000 1.145 163 R CA 1.418 57.369 56.100 -0.249 0.000 0.984 163 R CB -1.112 29.027 30.300 -0.269 0.000 0.869 163 R HN 0.816 nan 8.270 nan 0.000 0.455 164 G N -1.573 107.186 108.800 -0.068 0.000 2.335 164 G HA2 0.362 4.323 3.960 0.001 0.000 0.291 164 G HA3 0.362 4.323 3.960 0.001 0.000 0.291 164 G C -1.433 173.654 174.900 0.311 0.000 1.261 164 G CA -0.189 45.063 45.100 0.252 0.000 0.871 164 G HN 0.159 nan 8.290 nan 0.000 0.491 165 V N -3.540 116.632 119.914 0.431 0.000 3.232 165 V HA 0.873 4.994 4.120 0.001 0.000 0.303 165 V C -0.998 175.047 176.094 -0.082 0.000 1.311 165 V CA -1.006 61.390 62.300 0.160 0.000 1.061 165 V CB 1.598 33.483 31.823 0.105 0.000 1.085 165 V HN 1.257 nan 8.190 nan 0.000 0.447 166 V N 2.415 122.280 119.914 -0.081 0.000 2.454 166 V HA 0.354 4.475 4.120 0.001 0.000 0.267 166 V C -0.166 175.858 176.094 -0.117 0.000 0.993 166 V CA -0.172 62.016 62.300 -0.187 0.000 0.836 166 V CB 1.047 32.808 31.823 -0.104 0.000 1.055 166 V HN 0.770 nan 8.190 nan 0.000 0.452 167 L N 5.194 126.302 121.223 -0.191 0.000 2.536 167 L HA 0.306 4.647 4.340 0.001 0.000 0.282 167 L C 0.148 176.933 176.870 -0.141 0.000 1.174 167 L CA 0.319 55.033 54.840 -0.209 0.000 0.989 167 L CB -0.155 41.624 42.059 -0.467 0.000 1.311 167 L HN 0.478 nan 8.230 nan 0.000 0.455 168 I N 3.061 123.611 120.570 -0.033 0.000 2.452 168 I HA -0.032 4.138 4.170 0.001 0.000 0.287 168 I C 0.823 176.947 176.117 0.012 0.000 1.079 168 I CA -0.038 61.279 61.300 0.028 0.000 1.387 168 I CB 0.254 38.344 38.000 0.149 0.000 1.404 168 I HN 0.596 nan 8.210 nan 0.000 0.522 169 D N 3.712 124.117 120.400 0.008 0.000 2.713 169 D HA -0.185 4.455 4.640 0.001 0.000 0.231 169 D C -0.067 176.308 176.300 0.126 0.000 1.173 169 D CA 0.516 54.554 54.000 0.065 0.000 0.628 169 D CB -0.225 40.627 40.800 0.087 0.000 1.033 169 D HN 0.258 nan 8.370 nan 0.000 0.419 170 V N 0.908 120.830 119.914 0.014 0.000 2.655 170 V HA 0.130 4.250 4.120 0.001 0.000 0.300 170 V C -0.263 175.927 176.094 0.160 0.000 1.044 170 V CA 0.103 62.441 62.300 0.063 0.000 1.095 170 V CB 0.479 32.214 31.823 -0.146 0.000 0.952 170 V HN 0.204 nan 8.190 nan 0.000 0.485 171 Y N 7.987 128.358 120.300 0.118 0.000 2.842 171 Y HA 0.432 4.982 4.550 0.000 0.000 0.334 171 Y C -1.902 174.115 175.900 0.195 0.000 1.019 171 Y CA -2.709 55.470 58.100 0.131 0.000 1.258 171 Y CB 1.255 39.754 38.460 0.065 0.000 1.106 171 Y HN 0.568 nan 8.280 nan 0.000 0.545 172 P HA 0.073 nan 4.420 nan 0.000 0.266 172 P C -2.667 174.738 177.300 0.175 0.000 1.215 172 P CA -1.031 62.217 63.100 0.247 0.000 0.763 172 P CB 0.922 32.664 31.700 0.071 0.000 0.806 173 P HA 0.101 nan 4.420 nan 0.000 0.272 173 P C 1.199 178.550 177.300 0.085 0.000 1.240 173 P CA 0.753 63.944 63.100 0.152 0.000 0.791 173 P CB 0.129 31.943 31.700 0.189 0.000 0.978 174 G N -0.010 108.838 108.800 0.079 0.000 2.245 174 G HA2 -0.339 3.622 3.960 0.001 0.000 0.264 174 G HA3 -0.339 3.622 3.960 0.001 0.000 0.264 174 G C 1.043 175.986 174.900 0.072 0.000 0.985 174 G CA 1.078 46.207 45.100 0.048 0.000 0.625 174 G HN 0.681 nan 8.290 nan 0.000 0.536 175 H N 0.030 119.072 119.070 -0.046 0.000 2.426 175 H HA 0.370 4.926 4.556 0.000 0.000 0.286 175 H C 1.275 176.590 175.328 -0.022 0.000 0.990 175 H CA 1.317 57.323 56.048 -0.070 0.000 1.237 175 H CB 0.411 30.091 29.762 -0.138 0.000 1.466 175 H HN 0.405 nan 8.280 nan 0.000 0.525 176 Q N 1.389 121.138 119.800 -0.086 0.000 2.563 176 Q HA 0.143 4.483 4.340 0.001 0.000 0.232 176 Q C -0.440 175.592 176.000 0.052 0.000 1.106 176 Q CA -0.309 55.450 55.803 -0.073 0.000 0.913 176 Q CB 1.458 30.212 28.738 0.026 0.000 1.175 176 Q HN 0.403 nan 8.270 nan 0.000 0.540 177 D N 1.724 122.141 120.400 0.030 0.000 2.113 177 D HA -0.088 4.552 4.640 0.001 0.000 0.206 177 D C 1.719 178.080 176.300 0.102 0.000 0.979 177 D CA 1.424 55.464 54.000 0.067 0.000 0.862 177 D CB 0.244 41.072 40.800 0.046 0.000 1.013 177 D HN 0.567 nan 8.370 nan 0.000 0.455 178 A N 0.144 123.021 122.820 0.095 0.000 1.969 178 A HA -0.104 4.217 4.320 0.001 0.000 0.218 178 A C 2.036 179.745 177.584 0.208 0.000 1.169 178 A CA 1.015 53.132 52.037 0.134 0.000 0.635 178 A CB -0.368 18.686 19.000 0.090 0.000 0.810 178 A HN 0.131 nan 8.150 nan 0.000 0.445 179 M N -0.306 119.414 119.600 0.200 0.000 2.064 179 M HA -0.104 4.376 4.480 0.001 0.000 0.260 179 M C 2.004 178.478 176.300 0.290 0.000 1.073 179 M CA 1.818 57.291 55.300 0.289 0.000 1.124 179 M CB -1.564 31.211 32.600 0.292 0.000 1.326 179 M HN 0.541 nan 8.290 nan 0.000 0.410 180 N N 0.500 119.350 118.700 0.250 0.000 2.223 180 N HA -0.045 4.695 4.740 0.001 0.000 0.185 180 N C 1.490 177.053 175.510 0.088 0.000 1.016 180 N CA 1.718 54.830 53.050 0.102 0.000 0.863 180 N CB -0.044 38.563 38.487 0.201 0.000 0.983 180 N HN 0.306 nan 8.380 nan 0.000 0.429 181 A N -1.117 121.796 122.820 0.156 0.000 1.968 181 A HA -0.062 4.258 4.320 0.001 0.000 0.217 181 A C 2.032 179.716 177.584 0.167 0.000 1.169 181 A CA 0.878 53.002 52.037 0.145 0.000 0.638 181 A CB -1.218 17.867 19.000 0.142 0.000 0.812 181 A HN 0.640 nan 8.150 nan 0.000 0.446 182 W N 0.450 121.779 121.300 0.048 0.000 2.465 182 W HA -0.020 4.640 4.660 0.000 0.000 0.268 182 W C 1.440 177.989 176.519 0.050 0.000 1.242 182 W CA 1.258 58.640 57.345 0.061 0.000 1.248 182 W CB -0.030 29.495 29.460 0.109 0.000 1.118 182 W HN 0.245 nan 8.180 nan 0.000 0.587 183 L N 0.131 121.446 121.223 0.155 0.000 2.072 183 L HA -0.135 4.205 4.340 0.001 0.000 0.205 183 L C 2.385 179.239 176.870 -0.027 0.000 1.079 183 L CA 1.571 56.398 54.840 -0.022 0.000 0.752 183 L CB -0.806 41.102 42.059 -0.252 0.000 0.906 183 L HN -0.102 nan 8.230 nan 0.000 0.436 184 E N 0.681 120.878 120.200 -0.005 0.000 2.110 184 E HA -0.222 4.129 4.350 0.001 0.000 0.193 184 E C 1.953 178.507 176.600 -0.076 0.000 0.988 184 E CA 1.218 57.634 56.400 0.027 0.000 0.804 184 E CB 0.086 29.831 29.700 0.074 0.000 0.745 184 E HN 0.387 nan 8.360 nan 0.000 0.458 185 E N -0.397 119.706 120.200 -0.161 0.000 2.274 185 E HA -0.111 4.239 4.350 0.001 0.000 0.194 185 E C 1.688 178.075 176.600 -0.354 0.000 0.996 185 E CA 0.291 56.537 56.400 -0.256 0.000 0.840 185 E CB 0.057 29.580 29.700 -0.295 0.000 0.772 185 E HN 0.242 nan 8.360 nan 0.000 0.491 186 L N 0.603 121.580 121.223 -0.409 0.000 2.202 186 L HA -0.033 4.307 4.340 0.001 0.000 0.205 186 L C 1.966 178.747 176.870 -0.148 0.000 1.083 186 L CA 1.441 56.067 54.840 -0.357 0.000 0.790 186 L CB -0.722 41.058 42.059 -0.465 0.000 0.942 186 L HN 0.104 nan 8.230 nan 0.000 0.452 187 T N 0.754 115.270 114.554 -0.062 0.000 2.720 187 T HA -0.178 4.173 4.350 0.001 0.000 0.268 187 T C 1.928 176.472 174.700 -0.260 0.000 1.037 187 T CA 1.466 63.453 62.100 -0.189 0.000 1.144 187 T CB -0.245 68.614 68.868 -0.015 0.000 0.864 187 T HN 0.474 nan 8.240 nan 0.000 0.444 188 A N 1.593 124.248 122.820 -0.275 0.000 1.933 188 A HA -0.107 4.213 4.320 0.001 0.000 0.218 188 A C 2.527 180.022 177.584 -0.149 0.000 1.175 188 A CA 2.074 53.910 52.037 -0.333 0.000 0.628 188 A CB -0.988 17.735 19.000 -0.461 0.000 0.814 188 A HN 0.625 nan 8.150 nan 0.000 0.444 189 T N -3.310 111.149 114.554 -0.158 0.000 3.129 189 T HA 0.220 4.570 4.350 0.001 0.000 0.251 189 T C 1.071 175.727 174.700 -0.072 0.000 1.117 189 T CA 0.762 62.800 62.100 -0.102 0.000 1.034 189 T CB -0.096 68.702 68.868 -0.117 0.000 0.968 189 T HN 0.164 nan 8.240 nan 0.000 0.526 190 L N 0.435 121.582 121.223 -0.127 0.000 2.685 190 L HA 0.505 4.845 4.340 0.001 0.000 0.233 190 L C -0.154 176.623 176.870 -0.155 0.000 1.173 190 L CA -0.713 54.024 54.840 -0.172 0.000 0.961 190 L CB -0.488 41.348 42.059 -0.372 0.000 1.217 190 L HN 0.207 nan 8.230 nan 0.000 0.478 191 F N 1.196 121.042 119.950 -0.174 0.000 2.557 191 F HA 0.158 4.686 4.527 0.000 0.000 0.384 191 F C 0.228 175.971 175.800 -0.095 0.000 1.057 191 F CA 0.452 58.376 58.000 -0.127 0.000 1.169 191 F CB 0.220 39.154 39.000 -0.111 0.000 1.070 191 F HN 0.178 nan 8.300 nan 0.000 0.554 192 D N 4.630 125.037 120.400 0.011 0.000 2.251 192 D HA 0.097 4.738 4.640 0.001 0.000 0.210 192 D C -0.992 175.292 176.300 -0.027 0.000 1.304 192 D CA -0.602 53.411 54.000 0.020 0.000 0.912 192 D CB 0.491 41.281 40.800 -0.016 0.000 1.553 192 D HN 0.316 nan 8.370 nan 0.000 0.526 193 R N 2.418 122.930 120.500 0.020 0.000 2.320 193 R HA -0.171 4.170 4.340 0.001 0.000 0.251 193 R C -0.135 176.135 176.300 -0.050 0.000 1.070 193 R CA 0.816 56.914 56.100 -0.004 0.000 1.050 193 R CB -0.433 29.866 30.300 -0.001 0.000 2.797 193 R HN 0.651 nan 8.270 nan 0.000 0.479 194 E N 1.639 121.800 120.200 -0.065 0.000 2.314 194 E HA 0.124 4.474 4.350 0.001 0.000 0.262 194 E C 1.037 177.593 176.600 -0.074 0.000 1.093 194 E CA 0.094 56.441 56.400 -0.089 0.000 0.908 194 E CB 0.414 30.045 29.700 -0.115 0.000 1.091 194 E HN 0.490 nan 8.360 nan 0.000 0.425 195 T N -1.039 113.464 114.554 -0.086 0.000 2.777 195 T HA -0.017 4.334 4.350 0.001 0.000 0.266 195 T C 0.941 175.541 174.700 -0.167 0.000 1.040 195 T CA 0.765 62.798 62.100 -0.111 0.000 1.141 195 T CB -0.189 68.619 68.868 -0.101 0.000 0.868 195 T HN 0.237 nan 8.240 nan 0.000 0.444 196 V N 2.738 122.517 119.914 -0.224 0.000 2.448 196 V HA 0.459 4.580 4.120 0.001 0.000 0.295 196 V C 0.217 176.252 176.094 -0.099 0.000 1.025 196 V CA -1.317 60.857 62.300 -0.210 0.000 0.859 196 V CB 1.616 33.222 31.823 -0.362 0.000 0.988 196 V HN 0.324 nan 8.190 nan 0.000 0.431 197 R N 3.622 124.091 120.500 -0.052 0.000 2.494 197 R HA 0.025 4.365 4.340 0.001 0.000 0.291 197 R C 0.293 176.602 176.300 0.016 0.000 0.953 197 R CA 0.145 56.242 56.100 -0.004 0.000 1.098 197 R CB 0.154 30.459 30.300 0.008 0.000 0.911 197 R HN 0.710 nan 8.270 nan 0.000 0.407 198 M N 4.574 124.201 119.600 0.045 0.000 3.268 198 M HA -0.044 4.436 4.480 0.001 0.000 0.249 198 M C -0.367 175.980 176.300 0.079 0.000 1.527 198 M CA 0.308 55.648 55.300 0.067 0.000 1.645 198 M CB -0.247 32.425 32.600 0.120 0.000 1.193 198 M HN 0.304 nan 8.290 nan 0.000 0.534 199 D N 1.927 122.366 120.400 0.066 0.000 2.361 199 D HA -0.059 4.582 4.640 0.001 0.000 0.239 199 D C 0.930 177.269 176.300 0.066 0.000 1.200 199 D CA 0.221 54.260 54.000 0.063 0.000 0.915 199 D CB 0.659 41.495 40.800 0.060 0.000 1.170 199 D HN 0.596 nan 8.370 nan 0.000 0.444 200 D N -0.724 119.708 120.400 0.053 0.000 2.149 200 D HA -0.181 4.459 4.640 0.001 0.000 0.198 200 D C 1.340 177.666 176.300 0.043 0.000 0.990 200 D CA 1.385 55.410 54.000 0.042 0.000 0.839 200 D CB -0.478 40.339 40.800 0.029 0.000 0.948 200 D HN 0.430 nan 8.370 nan 0.000 0.460 201 T N -1.762 112.825 114.554 0.054 0.000 3.113 201 T HA 0.046 4.396 4.350 0.001 0.000 0.263 201 T C 1.916 176.674 174.700 0.098 0.000 1.143 201 T CA 0.204 62.339 62.100 0.058 0.000 1.090 201 T CB -0.017 68.885 68.868 0.057 0.000 0.922 201 T HN 0.160 nan 8.240 nan 0.000 0.521 202 R N 0.300 120.882 120.500 0.137 0.000 2.090 202 R HA 0.340 4.680 4.340 0.001 0.000 0.219 202 R C 2.294 178.708 176.300 0.190 0.000 1.100 202 R CA 0.507 56.756 56.100 0.248 0.000 0.991 202 R CB -0.398 30.032 30.300 0.217 0.000 0.893 202 R HN 0.335 nan 8.270 nan 0.000 0.443 203 L N 0.776 122.046 121.223 0.079 0.000 2.141 203 L HA -0.131 4.210 4.340 0.001 0.000 0.209 203 L C 2.570 179.451 176.870 0.019 0.000 1.094 203 L CA 1.574 56.416 54.840 0.004 0.000 0.763 203 L CB -0.702 41.330 42.059 -0.045 0.000 0.908 203 L HN 0.359 nan 8.230 nan 0.000 0.437 204 T N -3.153 111.416 114.554 0.025 0.000 2.896 204 T HA 0.003 4.353 4.350 0.001 0.000 0.263 204 T C 1.951 176.662 174.700 0.019 0.000 1.050 204 T CA 0.697 62.799 62.100 0.003 0.000 1.140 204 T CB -0.269 68.593 68.868 -0.010 0.000 0.877 204 T HN 0.255 nan 8.240 nan 0.000 0.457 205 A N 1.217 124.058 122.820 0.036 0.000 2.067 205 A HA 0.218 4.538 4.320 0.001 0.000 0.219 205 A C 2.239 179.925 177.584 0.170 0.000 1.158 205 A CA 1.127 53.169 52.037 0.008 0.000 0.661 205 A CB -0.810 18.068 19.000 -0.204 0.000 0.801 205 A HN 0.472 nan 8.150 nan 0.000 0.452 206 L N 0.080 121.430 121.223 0.212 0.000 1.994 206 L HA -0.039 4.301 4.340 0.001 0.000 0.208 206 L C 2.371 179.352 176.870 0.186 0.000 1.071 206 L CA 2.476 57.463 54.840 0.245 0.000 0.745 206 L CB -1.020 41.141 42.059 0.169 0.000 0.892 206 L HN 0.269 nan 8.230 nan 0.000 0.431 207 G N -1.338 107.525 108.800 0.105 0.000 2.422 207 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 207 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 207 G C 1.571 176.499 174.900 0.046 0.000 1.140 207 G CA 0.782 45.925 45.100 0.072 0.000 0.775 207 G HN 0.671 nan 8.290 nan 0.000 0.545 208 A N 0.356 123.181 122.820 0.008 0.000 1.858 208 A HA -0.024 4.297 4.320 0.001 0.000 0.216 208 A C 2.196 179.698 177.584 -0.137 0.000 1.190 208 A CA 1.449 53.420 52.037 -0.109 0.000 0.617 208 A CB -0.717 18.154 19.000 -0.215 0.000 0.827 208 A HN 0.415 nan 8.150 nan 0.000 0.443 209 Y N -0.424 119.878 120.300 0.003 0.000 2.439 209 Y HA -0.117 4.434 4.550 0.001 0.000 0.292 209 Y C 2.193 178.127 175.900 0.058 0.000 1.130 209 Y CA 1.154 59.270 58.100 0.026 0.000 1.254 209 Y CB -0.179 38.327 38.460 0.075 0.000 1.000 209 Y HN 0.569 nan 8.280 nan 0.000 0.554 210 D N 0.297 120.821 120.400 0.205 0.000 2.117 210 D HA -0.190 4.450 4.640 0.001 0.000 0.197 210 D C 2.192 178.573 176.300 0.136 0.000 0.987 210 D CA 1.219 55.323 54.000 0.173 0.000 0.829 210 D CB -0.003 40.890 40.800 0.154 0.000 0.961 210 D HN 0.073 nan 8.370 nan 0.000 0.460 211 R N -0.635 119.917 120.500 0.087 0.000 2.240 211 R HA 0.107 4.447 4.340 0.001 0.000 0.203 211 R C 1.993 178.331 176.300 0.064 0.000 1.011 211 R CA 0.185 56.325 56.100 0.066 0.000 1.007 211 R CB 0.096 30.413 30.300 0.028 0.000 0.911 211 R HN 0.289 nan 8.270 nan 0.000 0.468 212 L N -0.686 120.569 121.223 0.053 0.000 2.034 212 L HA -0.070 4.270 4.340 0.001 0.000 0.203 212 L C 2.414 179.364 176.870 0.133 0.000 1.074 212 L CA 1.682 56.548 54.840 0.043 0.000 0.748 212 L CB -0.828 41.218 42.059 -0.023 0.000 0.905 212 L HN 0.261 nan 8.230 nan 0.000 0.439 213 T N -2.606 112.047 114.554 0.164 0.000 3.113 213 T HA 0.004 4.354 4.350 0.001 0.000 0.263 213 T C 1.746 176.641 174.700 0.326 0.000 1.143 213 T CA 0.619 62.865 62.100 0.243 0.000 1.090 213 T CB -0.377 68.611 68.868 0.200 0.000 0.922 213 T HN 0.364 nan 8.240 nan 0.000 0.521 214 G N 2.469 111.408 108.800 0.231 0.000 2.524 214 G HA2 -0.174 3.786 3.960 0.001 0.000 0.215 214 G HA3 -0.174 3.786 3.960 0.001 0.000 0.215 214 G C 1.264 176.281 174.900 0.196 0.000 1.239 214 G CA 0.633 45.849 45.100 0.193 0.000 0.798 214 G HN 0.753 nan 8.290 nan 0.000 0.557 215 Q N -1.013 118.895 119.800 0.179 0.000 2.414 215 Q HA 0.232 4.572 4.340 0.001 0.000 0.286 215 Q C -0.646 175.487 176.000 0.223 0.000 0.941 215 Q CA -0.708 55.187 55.803 0.153 0.000 0.951 215 Q CB -0.134 28.667 28.738 0.105 0.000 1.188 215 Q HN 0.458 nan 8.270 nan 0.000 0.418 216 W N 2.304 123.645 121.300 0.068 0.000 2.318 216 W HA 0.382 5.042 4.660 0.000 0.000 0.315 216 W C -1.022 175.540 176.519 0.073 0.000 1.033 216 W CA -0.914 56.480 57.345 0.082 0.000 1.275 216 W CB 1.066 30.596 29.460 0.116 0.000 1.250 216 W HN -0.016 nan 8.180 nan 0.000 0.421 217 R N 7.375 127.571 120.500 -0.506 0.000 2.265 217 R HA 0.366 4.706 4.340 0.001 0.000 0.328 217 R C -2.206 173.569 176.300 -0.875 0.000 0.969 217 R CA -2.114 53.637 56.100 -0.582 0.000 0.832 217 R CB 0.443 30.570 30.300 -0.288 0.000 1.139 217 R HN 0.445 nan 8.270 nan 0.000 0.457 218 P HA 0.140 nan 4.420 nan 0.000 0.269 218 P C -0.354 176.904 177.300 -0.069 0.000 1.217 218 P CA -0.365 62.367 63.100 -0.614 0.000 0.783 218 P CB 1.002 32.449 31.700 -0.422 0.000 0.898 219 R N 0.649 121.245 120.500 0.160 0.000 2.674 219 R HA 0.241 4.581 4.340 0.001 0.000 0.266 219 R C 0.408 176.741 176.300 0.054 0.000 1.016 219 R CA -0.712 55.466 56.100 0.129 0.000 1.062 219 R CB 0.747 31.100 30.300 0.088 0.000 1.142 219 R HN 0.499 nan 8.270 nan 0.000 0.517 220 E N 1.098 121.235 120.200 -0.104 0.000 2.349 220 E HA 0.179 4.529 4.350 0.001 0.000 0.265 220 E C -1.143 175.296 176.600 -0.269 0.000 1.064 220 E CA 0.153 56.290 56.400 -0.438 0.000 0.886 220 E CB 1.444 31.015 29.700 -0.215 0.000 1.036 220 E HN 0.546 nan 8.360 nan 0.000 0.413 221 T N 0.787 115.151 114.554 -0.317 0.000 2.769 221 T HA 0.504 4.855 4.350 0.001 0.000 0.306 221 T C -0.096 174.534 174.700 -0.117 0.000 1.400 221 T CA -0.011 61.991 62.100 -0.163 0.000 1.007 221 T CB 1.127 69.906 68.868 -0.147 0.000 1.392 221 T HN 0.389 nan 8.240 nan 0.000 0.500 222 G N 1.807 110.568 108.800 -0.065 0.000 3.591 222 G HA2 0.428 4.388 3.960 0.001 0.000 0.282 222 G HA3 0.428 4.388 3.960 0.001 0.000 0.282 222 G C 0.003 174.898 174.900 -0.008 0.000 1.238 222 G CA -0.182 44.900 45.100 -0.029 0.000 0.993 222 G HN 0.593 nan 8.290 nan 0.000 0.542 223 L N 0.935 122.156 121.223 -0.004 0.000 2.289 223 L HA 0.359 4.700 4.340 0.001 0.000 0.285 223 L C -2.209 174.737 176.870 0.127 0.000 1.049 223 L CA -2.002 52.857 54.840 0.031 0.000 0.804 223 L CB 1.850 43.903 42.059 -0.010 0.000 1.195 223 L HN -0.089 nan 8.230 nan 0.000 0.428 224 P HA 0.148 nan 4.420 nan 0.000 0.271 224 P C -0.793 176.759 177.300 0.420 0.000 1.216 224 P CA -0.015 63.300 63.100 0.358 0.000 0.771 224 P CB 0.797 32.785 31.700 0.480 0.000 0.864 225 T N 3.454 118.150 114.554 0.237 0.000 2.856 225 T HA 0.517 4.867 4.350 0.001 0.000 0.283 225 T C -0.794 173.770 174.700 -0.227 0.000 1.008 225 T CA -0.322 61.791 62.100 0.023 0.000 0.997 225 T CB 0.731 69.640 68.868 0.067 0.000 0.992 225 T HN 0.142 nan 8.240 nan 0.000 0.454 226 L N 4.295 125.206 121.223 -0.520 0.000 2.401 226 L HA 0.553 4.893 4.340 0.001 0.000 0.263 226 L C -0.915 175.746 176.870 -0.348 0.000 1.004 226 L CA -0.506 53.973 54.840 -0.602 0.000 0.881 226 L CB 0.619 41.995 42.059 -1.139 0.000 1.219 226 L HN 0.609 nan 8.230 nan 0.000 0.441 227 L N 4.961 126.081 121.223 -0.172 0.000 2.380 227 L HA 0.469 4.809 4.340 0.001 0.000 0.273 227 L C -0.729 176.045 176.870 -0.160 0.000 1.138 227 L CA -0.450 54.308 54.840 -0.136 0.000 0.832 227 L CB 1.237 43.310 42.059 0.024 0.000 1.124 227 L HN 0.394 nan 8.230 nan 0.000 0.454 228 V N 4.421 124.255 119.914 -0.133 0.000 2.304 228 V HA 0.243 4.363 4.120 0.001 0.000 0.278 228 V C 0.358 176.412 176.094 -0.067 0.000 1.018 228 V CA -0.519 61.713 62.300 -0.113 0.000 0.814 228 V CB 0.997 32.784 31.823 -0.060 0.000 1.021 228 V HN 0.916 nan 8.190 nan 0.000 0.440 229 S N 4.351 119.996 115.700 -0.091 0.000 2.671 229 S HA 0.858 5.328 4.470 0.001 0.000 0.272 229 S C 0.223 174.826 174.600 0.005 0.000 1.174 229 S CA -0.061 58.101 58.200 -0.063 0.000 1.004 229 S CB 1.692 64.799 63.200 -0.154 0.000 1.077 229 S HN 1.099 nan 8.310 nan 0.000 0.553 230 A N -0.455 122.416 122.820 0.085 0.000 2.281 230 A HA 0.748 5.068 4.320 0.001 0.000 0.329 230 A C 1.052 178.794 177.584 0.262 0.000 1.122 230 A CA -0.396 51.751 52.037 0.183 0.000 0.850 230 A CB 0.480 19.640 19.000 0.267 0.000 1.207 230 A HN 1.074 nan 8.150 nan 0.000 0.495 231 G N -0.562 108.341 108.800 0.172 0.000 2.557 231 G HA2 0.157 4.117 3.960 0.001 0.000 0.213 231 G HA3 0.157 4.117 3.960 0.001 0.000 0.213 231 G C 0.496 175.490 174.900 0.157 0.000 1.221 231 G CA 0.466 45.663 45.100 0.161 0.000 0.832 231 G HN 0.762 nan 8.290 nan 0.000 0.556 232 E N 1.047 121.241 120.200 -0.010 0.000 2.216 232 E HA 0.369 4.720 4.350 0.001 0.000 0.279 232 E C -2.322 174.039 176.600 -0.400 0.000 0.997 232 E CA -2.101 54.196 56.400 -0.171 0.000 0.817 232 E CB 1.945 31.591 29.700 -0.090 0.000 1.096 232 E HN 0.040 nan 8.360 nan 0.000 0.393 233 P HA -0.018 nan 4.420 nan 0.000 0.272 233 P C 0.162 177.249 177.300 -0.355 0.000 1.254 233 P CA -0.183 62.306 63.100 -1.018 0.000 0.795 233 P CB 0.468 31.399 31.700 -1.282 0.000 1.022 234 M N -0.458 119.025 119.600 -0.195 0.000 2.686 234 M HA 0.193 4.674 4.480 0.001 0.000 0.246 234 M C 0.546 177.020 176.300 0.290 0.000 1.096 234 M CA 0.942 56.350 55.300 0.180 0.000 1.076 234 M CB -1.038 31.855 32.600 0.488 0.000 1.504 234 M HN 0.514 nan 8.290 nan 0.000 0.524 235 G N -1.598 107.337 108.800 0.226 0.000 2.344 235 G HA2 0.225 4.185 3.960 0.001 0.000 0.282 235 G HA3 0.225 4.185 3.960 0.001 0.000 0.282 235 G C -2.990 172.021 174.900 0.185 0.000 1.281 235 G CA -1.159 44.060 45.100 0.199 0.000 0.877 235 G HN -0.017 nan 8.290 nan 0.000 0.494 236 P HA 0.199 nan 4.420 nan 0.000 0.257 236 P C -0.841 176.451 177.300 -0.014 0.000 1.189 236 P CA 0.459 63.572 63.100 0.022 0.000 0.780 236 P CB 0.237 31.919 31.700 -0.030 0.000 0.772 237 W N 4.578 125.778 121.300 -0.166 0.000 2.739 237 W HA 0.220 4.880 4.660 0.000 0.000 0.331 237 W C -1.694 174.780 176.519 -0.075 0.000 1.049 237 W CA -1.620 55.628 57.345 -0.161 0.000 1.234 237 W CB 1.917 31.223 29.460 -0.256 0.000 1.404 237 W HN 0.427 nan 8.180 nan 0.000 0.477 238 P HA -0.063 nan 4.420 nan 0.000 0.199 238 P C 0.025 177.408 177.300 0.138 0.000 1.169 238 P CA 1.271 64.404 63.100 0.056 0.000 0.900 238 P CB 0.400 32.090 31.700 -0.016 0.000 0.733 239 D N -0.473 120.025 120.400 0.163 0.000 2.564 239 D HA 0.102 4.742 4.640 0.001 0.000 0.273 239 D C -0.403 176.045 176.300 0.246 0.000 1.192 239 D CA -0.371 53.725 54.000 0.159 0.000 1.080 239 D CB 0.223 41.080 40.800 0.094 0.000 1.160 239 D HN 0.094 nan 8.370 nan 0.000 0.607 240 D N 0.519 121.011 120.400 0.154 0.000 2.348 240 D HA 0.104 4.745 4.640 0.001 0.000 0.259 240 D C 0.209 176.547 176.300 0.064 0.000 1.296 240 D CA 0.455 54.510 54.000 0.090 0.000 0.931 240 D CB 0.367 41.153 40.800 -0.024 0.000 1.067 240 D HN 0.213 nan 8.370 nan 0.000 0.503 241 S N 1.409 117.198 115.700 0.148 0.000 3.051 241 S HA 0.081 4.552 4.470 0.001 0.000 0.250 241 S C 0.269 174.932 174.600 0.104 0.000 0.906 241 S CA -0.955 57.320 58.200 0.126 0.000 1.234 241 S CB -0.082 63.259 63.200 0.236 0.000 1.175 241 S HN 0.551 nan 8.310 nan 0.000 0.635 242 W N 2.718 123.842 121.300 -0.293 0.000 3.154 242 W HA 0.713 5.374 4.660 0.000 0.000 0.454 242 W C -0.329 176.017 176.519 -0.288 0.000 1.488 242 W CA -0.287 56.777 57.345 -0.467 0.000 1.275 242 W CB -0.713 28.107 29.460 -1.067 0.000 2.277 242 W HN 0.434 nan 8.180 nan 0.000 0.683 243 K N 0.141 120.489 120.400 -0.087 0.000 2.672 243 K HA -0.202 4.119 4.320 0.001 0.000 0.595 243 K C -2.827 173.511 176.600 -0.438 0.000 2.575 243 K CA -0.084 56.043 56.287 -0.265 0.000 1.990 243 K CB -2.445 29.593 32.500 -0.771 0.000 2.751 243 K HN 0.282 nan 8.250 nan 0.000 0.150 244 P HA 0.084 nan 4.420 nan 0.000 0.271 244 P C -0.422 176.704 177.300 -0.290 0.000 1.218 244 P CA 0.084 62.849 63.100 -0.558 0.000 0.780 244 P CB 1.126 32.659 31.700 -0.278 0.000 0.901 245 T N -1.341 113.103 114.554 -0.184 0.000 2.864 245 T HA 0.659 5.010 4.350 0.001 0.000 0.289 245 T C -1.349 173.465 174.700 0.190 0.000 1.082 245 T CA -0.853 61.251 62.100 0.008 0.000 1.009 245 T CB 1.916 70.798 68.868 0.023 0.000 1.234 245 T HN 0.614 nan 8.240 nan 0.000 0.526 246 W N 1.144 122.323 121.300 -0.202 0.000 3.645 246 W HA 0.283 4.943 4.660 0.001 0.000 0.285 246 W C -2.251 174.039 176.519 -0.383 0.000 1.266 246 W CA -1.633 55.472 57.345 -0.400 0.000 1.212 246 W CB 2.028 31.077 29.460 -0.686 0.000 1.306 246 W HN 0.654 nan 8.180 nan 0.000 0.552 247 P HA -0.065 nan 4.420 nan 0.000 0.212 247 P C 0.899 177.938 177.300 -0.436 0.000 1.179 247 P CA 1.198 63.850 63.100 -0.746 0.000 0.898 247 P CB 0.195 31.186 31.700 -1.181 0.000 0.775 248 F N 1.081 120.916 119.950 -0.192 0.000 2.646 248 F HA 0.049 4.577 4.527 0.000 0.000 0.321 248 F C 1.436 177.355 175.800 0.198 0.000 1.241 248 F CA -0.407 57.608 58.000 0.026 0.000 1.365 248 F CB -0.824 38.241 39.000 0.108 0.000 1.143 248 F HN -0.033 nan 8.300 nan 0.000 0.601 249 E N 1.529 121.978 120.200 0.415 0.000 2.290 249 E HA 0.117 4.467 4.350 0.001 0.000 0.277 249 E C -1.035 175.816 176.600 0.419 0.000 1.035 249 E CA -0.343 56.260 56.400 0.338 0.000 0.873 249 E CB 0.106 29.926 29.700 0.200 0.000 1.029 249 E HN 0.671 nan 8.360 nan 0.000 0.419 250 H N 1.884 121.028 119.070 0.123 0.000 3.085 250 H HA 0.274 4.830 4.556 0.001 0.000 0.356 250 H C -1.428 173.898 175.328 -0.003 0.000 1.178 250 H CA -1.190 54.899 56.048 0.067 0.000 1.214 250 H CB 0.445 30.242 29.762 0.058 0.000 1.881 250 H HN 0.298 nan 8.280 nan 0.000 0.538 251 D N 1.363 121.682 120.400 -0.134 0.000 2.350 251 D HA 0.295 4.935 4.640 0.001 0.000 0.249 251 D C 0.056 176.172 176.300 -0.306 0.000 1.119 251 D CA 0.444 54.319 54.000 -0.209 0.000 0.886 251 D CB 1.478 42.212 40.800 -0.109 0.000 1.195 251 D HN 0.545 nan 8.370 nan 0.000 0.437 252 T N 0.563 114.929 114.554 -0.313 0.000 2.863 252 T HA 0.634 4.984 4.350 0.001 0.000 0.285 252 T C -1.036 173.524 174.700 -0.234 0.000 1.009 252 T CA -0.656 61.277 62.100 -0.278 0.000 0.989 252 T CB 0.664 69.355 68.868 -0.295 0.000 1.004 252 T HN 0.181 nan 8.240 nan 0.000 0.455 253 V N 1.711 121.472 119.914 -0.255 0.000 2.851 253 V HA 0.959 5.080 4.120 0.001 0.000 0.307 253 V C -0.077 175.846 176.094 -0.284 0.000 1.129 253 V CA -1.296 60.824 62.300 -0.300 0.000 0.932 253 V CB 1.060 32.593 31.823 -0.483 0.000 1.024 253 V HN 1.143 nan 8.190 nan 0.000 0.426 254 A N 3.192 125.891 122.820 -0.203 0.000 2.286 254 A HA 0.919 5.239 4.320 0.001 0.000 0.286 254 A C -0.360 177.190 177.584 -0.057 0.000 1.097 254 A CA -0.648 51.318 52.037 -0.117 0.000 0.821 254 A CB 1.397 20.357 19.000 -0.066 0.000 1.076 254 A HN 1.625 nan 8.150 nan 0.000 0.490 255 V N 3.013 122.924 119.914 -0.004 0.000 2.711 255 V HA 0.315 4.435 4.120 0.001 0.000 0.304 255 V C -2.409 173.676 176.094 -0.015 0.000 1.097 255 V CA -1.220 61.101 62.300 0.035 0.000 0.906 255 V CB 1.922 33.786 31.823 0.069 0.000 1.015 255 V HN 0.836 nan 8.190 nan 0.000 0.427 256 P HA 0.237 nan 4.420 nan 0.000 0.272 256 P C 0.368 177.538 177.300 -0.218 0.000 1.239 256 P CA 1.514 64.511 63.100 -0.171 0.000 0.807 256 P CB 0.300 31.822 31.700 -0.298 0.000 0.951 257 G N -0.030 108.676 108.800 -0.157 0.000 2.728 257 G HA2 -0.075 3.886 3.960 0.001 0.000 0.686 257 G HA3 -0.075 3.886 3.960 0.001 0.000 0.686 257 G C -0.586 174.331 174.900 0.028 0.000 1.337 257 G CA -0.203 44.879 45.100 -0.030 0.000 0.861 257 G HN 0.762 nan 8.290 nan 0.000 0.597 258 D N -0.803 119.631 120.400 0.056 0.000 2.380 258 D HA 0.356 4.996 4.640 0.001 0.000 0.254 258 D C 1.317 177.647 176.300 0.050 0.000 1.288 258 D CA 0.108 54.136 54.000 0.048 0.000 1.008 258 D CB 0.344 41.178 40.800 0.056 0.000 1.099 258 D HN 0.693 nan 8.370 nan 0.000 0.537 259 H N -1.540 117.448 119.070 -0.136 0.000 2.539 259 H HA -0.101 4.455 4.556 0.001 0.000 0.292 259 H C 0.627 175.766 175.328 -0.314 0.000 1.069 259 H CA 1.448 57.334 56.048 -0.271 0.000 1.244 259 H CB -0.139 29.305 29.762 -0.529 0.000 1.365 259 H HN 0.467 nan 8.280 nan 0.000 0.575 260 F N -2.208 117.809 119.950 0.112 0.000 2.727 260 F HA 0.122 4.649 4.527 0.000 0.000 0.302 260 F C 1.520 177.316 175.800 -0.008 0.000 1.107 260 F CA 0.449 58.471 58.000 0.037 0.000 1.277 260 F CB 0.783 39.816 39.000 0.055 0.000 1.079 260 F HN 0.160 nan 8.300 nan 0.000 0.594 261 T N -2.416 112.243 114.554 0.175 0.000 3.252 261 T HA 0.148 4.498 4.350 0.001 0.000 0.286 261 T C 1.030 175.842 174.700 0.186 0.000 1.013 261 T CA -0.300 61.889 62.100 0.147 0.000 0.914 261 T CB -0.455 68.514 68.868 0.168 0.000 1.131 261 T HN 0.332 nan 8.240 nan 0.000 0.529 262 M N -0.452 119.207 119.600 0.098 0.000 2.563 262 M HA 0.454 4.935 4.480 0.001 0.000 0.231 262 M C 0.393 176.728 176.300 0.058 0.000 1.136 262 M CA 0.182 55.536 55.300 0.090 0.000 1.026 262 M CB 0.081 32.714 32.600 0.055 0.000 1.597 262 M HN 0.089 nan 8.290 nan 0.000 0.495 263 V N -1.279 118.621 119.914 -0.024 0.000 3.177 263 V HA 0.062 4.183 4.120 0.001 0.000 0.220 263 V C 2.125 178.152 176.094 -0.111 0.000 1.395 263 V CA 0.060 62.295 62.300 -0.108 0.000 1.317 263 V CB 0.142 31.768 31.823 -0.328 0.000 1.148 263 V HN 0.257 nan 8.190 nan 0.000 0.499 264 Q N 0.781 120.506 119.800 -0.125 0.000 2.224 264 Q HA -0.059 4.281 4.340 0.001 0.000 0.203 264 Q C 1.206 177.158 176.000 -0.080 0.000 0.970 264 Q CA 1.310 57.049 55.803 -0.106 0.000 0.865 264 Q CB 0.241 28.925 28.738 -0.090 0.000 0.922 264 Q HN 0.672 nan 8.270 nan 0.000 0.445 265 E N -1.147 119.011 120.200 -0.070 0.000 2.758 265 E HA 0.104 4.454 4.350 0.001 0.000 0.215 265 E C -0.790 175.558 176.600 -0.419 0.000 0.985 265 E CA 0.004 56.291 56.400 -0.189 0.000 1.102 265 E CB 0.632 30.228 29.700 -0.173 0.000 1.042 265 E HN 0.242 nan 8.360 nan 0.000 0.480 266 H N -0.950 118.111 119.070 -0.015 0.000 2.733 266 H HA 0.238 4.795 4.556 0.000 0.000 0.230 266 H C 0.265 175.592 175.328 -0.002 0.000 1.402 266 H CA -0.125 55.923 56.048 -0.000 0.000 1.464 266 H CB 1.010 30.781 29.762 0.014 0.000 1.877 266 H HN 0.133 nan 8.280 nan 0.000 0.593 267 A N 0.447 123.307 122.820 0.067 0.000 1.901 267 A HA -0.052 4.268 4.320 0.001 0.000 0.210 267 A C 1.940 179.562 177.584 0.064 0.000 1.208 267 A CA 0.911 52.979 52.037 0.053 0.000 0.644 267 A CB 0.121 19.135 19.000 0.023 0.000 0.863 267 A HN 0.540 nan 8.150 nan 0.000 0.454 268 D N 0.553 120.984 120.400 0.052 0.000 2.123 268 D HA -0.129 4.511 4.640 0.001 0.000 0.196 268 D C 2.192 178.509 176.300 0.028 0.000 0.992 268 D CA 1.433 55.456 54.000 0.038 0.000 0.833 268 D CB -0.160 40.655 40.800 0.026 0.000 0.954 268 D HN 0.406 nan 8.370 nan 0.000 0.455 269 A N 1.105 123.956 122.820 0.052 0.000 1.986 269 A HA -0.195 4.125 4.320 0.001 0.000 0.220 269 A C 2.256 179.839 177.584 -0.003 0.000 1.171 269 A CA 1.115 53.162 52.037 0.017 0.000 0.640 269 A CB -0.676 18.370 19.000 0.077 0.000 0.811 269 A HN 0.243 nan 8.150 nan 0.000 0.451 270 I N -0.882 119.740 120.570 0.087 0.000 2.480 270 I HA -0.124 4.046 4.170 0.001 0.000 0.251 270 I C 2.895 179.076 176.117 0.106 0.000 1.124 270 I CA 0.678 62.072 61.300 0.157 0.000 1.444 270 I CB -0.432 37.653 38.000 0.140 0.000 1.098 270 I HN 0.318 nan 8.210 nan 0.000 0.428 271 A N 1.352 124.208 122.820 0.060 0.000 1.892 271 A HA -0.276 4.044 4.320 0.001 0.000 0.218 271 A C 2.469 180.074 177.584 0.035 0.000 1.188 271 A CA 1.942 54.012 52.037 0.056 0.000 0.631 271 A CB -0.744 18.281 19.000 0.042 0.000 0.822 271 A HN 0.361 nan 8.150 nan 0.000 0.447 272 R N -1.331 119.145 120.500 -0.040 0.000 2.193 272 R HA -0.155 4.185 4.340 0.001 0.000 0.229 272 R C 1.766 178.041 176.300 -0.042 0.000 1.110 272 R CA 1.593 57.652 56.100 -0.069 0.000 0.988 272 R CB -0.362 29.851 30.300 -0.145 0.000 0.871 272 R HN 0.812 nan 8.270 nan 0.000 0.458 273 H N -0.031 119.071 119.070 0.053 0.000 2.403 273 H HA -0.063 4.493 4.556 0.001 0.000 0.298 273 H C 1.998 177.380 175.328 0.090 0.000 1.059 273 H CA 1.203 57.279 56.048 0.048 0.000 1.363 273 H CB 0.155 29.923 29.762 0.010 0.000 1.410 273 H HN 0.230 nan 8.280 nan 0.000 0.528 274 I N 0.030 120.741 120.570 0.236 0.000 2.761 274 I HA -0.148 4.022 4.170 0.001 0.000 0.261 274 I C 1.636 177.949 176.117 0.327 0.000 1.198 274 I CA 1.450 62.934 61.300 0.307 0.000 1.482 274 I CB -0.474 37.689 38.000 0.271 0.000 1.100 274 I HN 0.297 nan 8.210 nan 0.000 0.445 275 D N 1.746 122.264 120.400 0.198 0.000 2.123 275 D HA -0.110 4.530 4.640 0.001 0.000 0.200 275 D C 2.038 178.418 176.300 0.133 0.000 0.976 275 D CA 1.495 55.575 54.000 0.134 0.000 0.831 275 D CB 0.443 41.291 40.800 0.081 0.000 0.974 275 D HN 0.454 nan 8.370 nan 0.000 0.469 276 A N -0.093 122.821 122.820 0.157 0.000 2.125 276 A HA -0.155 4.165 4.320 0.001 0.000 0.219 276 A C 1.880 179.587 177.584 0.204 0.000 1.156 276 A CA 0.927 53.052 52.037 0.145 0.000 0.671 276 A CB -0.946 18.139 19.000 0.141 0.000 0.794 276 A HN 0.545 nan 8.150 nan 0.000 0.459 277 W N 0.083 121.404 121.300 0.034 0.000 2.525 277 W HA 0.100 4.760 4.660 0.000 0.000 0.288 277 W C 1.487 178.015 176.519 0.014 0.000 1.200 277 W CA 1.072 58.432 57.345 0.024 0.000 1.349 277 W CB -0.330 29.147 29.460 0.029 0.000 1.102 277 W HN 0.176 nan 8.180 nan 0.000 0.558 278 L N 0.752 121.915 121.223 -0.099 0.000 2.376 278 L HA 0.041 4.382 4.340 0.001 0.000 0.219 278 L C 2.397 179.164 176.870 -0.173 0.000 1.133 278 L CA 1.143 55.813 54.840 -0.283 0.000 0.816 278 L CB -1.252 40.728 42.059 -0.131 0.000 0.933 278 L HN 0.204 nan 8.230 nan 0.000 0.449 279 G N -0.575 108.183 108.800 -0.071 0.000 2.598 279 G HA2 0.051 4.011 3.960 0.001 0.000 0.215 279 G HA3 0.051 4.011 3.960 0.001 0.000 0.215 279 G C 1.123 175.987 174.900 -0.059 0.000 1.131 279 G CA 0.632 45.705 45.100 -0.045 0.000 0.785 279 G HN 0.469 nan 8.290 nan 0.000 0.539 280 G N -0.712 108.033 108.800 -0.092 0.000 2.601 280 G HA2 0.557 4.517 3.960 0.001 0.000 0.214 280 G HA3 0.557 4.517 3.960 0.001 0.000 0.214 280 G C 0.549 175.375 174.900 -0.124 0.000 2.067 280 G CA 0.477 45.530 45.100 -0.077 0.000 0.774 280 G HN 1.344 nan 8.290 nan 0.000 0.729 281 G N 0.000 108.706 108.800 -0.157 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 281 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925