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 2e2l_1_D DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG XXXXXYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 13 G C 0.000 174.963 174.900 0.104 0.000 0.946 13 G CA 0.000 45.160 45.100 0.100 0.000 0.502 14 F N -1.447 118.365 119.950 -0.229 0.000 2.668 14 F HA 0.824 5.351 4.527 0.001 0.000 0.309 14 F C -1.563 174.096 175.800 -0.235 0.000 1.117 14 F CA -1.428 56.461 58.000 -0.186 0.000 0.951 14 F CB 1.751 40.653 39.000 -0.163 0.000 1.323 14 F HN 0.582 nan 8.300 nan 0.000 0.451 15 L N 3.560 124.743 121.223 -0.067 0.000 2.265 15 L HA 0.718 5.059 4.340 0.001 0.000 0.288 15 L C -1.013 175.817 176.870 -0.066 0.000 1.058 15 L CA -0.575 54.164 54.840 -0.168 0.000 0.809 15 L CB 1.177 43.192 42.059 -0.073 0.000 1.179 15 L HN 0.766 nan 8.230 nan 0.000 0.429 16 V N 5.467 125.247 119.914 -0.224 0.000 2.713 16 V HA 0.915 5.035 4.120 0.001 0.000 0.307 16 V C -0.245 175.738 176.094 -0.185 0.000 1.052 16 V CA 0.012 62.246 62.300 -0.111 0.000 0.967 16 V CB 1.684 33.424 31.823 -0.139 0.000 1.019 16 V HN 1.030 nan 8.190 nan 0.000 0.459 17 A N 4.933 127.653 122.820 -0.168 0.000 2.375 17 A HA 0.889 5.209 4.320 0.001 0.000 0.295 17 A C -0.486 176.972 177.584 -0.210 0.000 1.066 17 A CA -0.073 51.829 52.037 -0.226 0.000 0.722 17 A CB 1.391 20.240 19.000 -0.253 0.000 1.206 17 A HN 1.708 nan 8.150 nan 0.000 0.435 18 A N 2.896 125.612 122.820 -0.173 0.000 2.273 18 A HA 0.681 5.001 4.320 0.001 0.000 0.315 18 A C -0.664 176.846 177.584 -0.123 0.000 1.256 18 A CA -0.333 51.611 52.037 -0.155 0.000 0.851 18 A CB -0.083 18.872 19.000 -0.073 0.000 1.172 18 A HN 0.691 nan 8.150 nan 0.000 0.508 19 I N 1.876 122.326 120.570 -0.201 0.000 2.312 19 I HA 0.123 4.293 4.170 0.001 0.000 0.291 19 I C 0.748 176.884 176.117 0.032 0.000 1.031 19 I CA 0.418 61.675 61.300 -0.073 0.000 1.293 19 I CB 1.298 39.208 38.000 -0.151 0.000 1.403 19 I HN 0.640 nan 8.210 nan 0.000 0.484 20 Q N 5.736 125.578 119.800 0.071 0.000 3.004 20 Q HA 0.114 4.454 4.340 0.001 0.000 0.256 20 Q C -0.468 175.529 176.000 -0.005 0.000 1.387 20 Q CA -0.253 55.579 55.803 0.048 0.000 0.962 20 Q CB -0.151 28.611 28.738 0.041 0.000 1.676 20 Q HN 0.503 nan 8.270 nan 0.000 0.568 21 F N 4.093 123.974 119.950 -0.115 0.000 2.529 21 F HA 0.129 4.658 4.527 0.003 0.000 0.365 21 F C -1.963 173.650 175.800 -0.311 0.000 1.102 21 F CA -2.270 55.579 58.000 -0.252 0.000 1.271 21 F CB 0.718 39.721 39.000 0.005 0.000 1.120 21 F HN 0.261 nan 8.300 nan 0.000 0.579 22 P HA 0.083 nan 4.420 nan 0.000 0.287 22 P C -0.682 176.309 177.300 -0.515 0.000 1.307 22 P CA -0.087 62.592 63.100 -0.700 0.000 0.777 22 P CB 1.453 32.671 31.700 -0.803 0.000 0.883 23 V N 7.205 127.074 119.914 -0.076 0.000 2.508 23 V HA 0.231 4.352 4.120 0.001 0.000 0.281 23 V C -1.943 174.158 176.094 0.012 0.000 1.041 23 V CA -1.829 60.518 62.300 0.080 0.000 1.016 23 V CB 0.642 32.541 31.823 0.127 0.000 0.984 23 V HN 0.508 nan 8.190 nan 0.000 0.478 24 P HA 0.394 nan 4.420 nan 0.000 0.279 24 P C -0.647 176.642 177.300 -0.018 0.000 1.276 24 P CA -0.630 62.497 63.100 0.045 0.000 0.801 24 P CB 0.647 32.431 31.700 0.139 0.000 1.127 25 I N 0.058 120.597 120.570 -0.050 0.000 2.436 25 I HA 0.094 4.265 4.170 0.001 0.000 0.289 25 I C -0.126 176.019 176.117 0.047 0.000 1.083 25 I CA -0.291 60.993 61.300 -0.027 0.000 1.372 25 I CB 0.147 38.120 38.000 -0.046 0.000 1.408 25 I HN -0.087 nan 8.210 nan 0.000 0.516 26 V N 7.368 127.343 119.914 0.102 0.000 2.364 26 V HA 0.204 4.324 4.120 0.001 0.000 0.272 26 V C 0.721 176.977 176.094 0.270 0.000 1.036 26 V CA -0.387 62.005 62.300 0.154 0.000 0.880 26 V CB 0.966 32.897 31.823 0.180 0.000 0.991 26 V HN 0.721 nan 8.190 nan 0.000 0.460 27 N N 2.116 120.938 118.700 0.203 0.000 2.348 27 N HA 0.094 4.835 4.740 0.001 0.000 0.183 27 N C 0.582 176.297 175.510 0.343 0.000 1.094 27 N CA 0.479 53.694 53.050 0.276 0.000 0.885 27 N CB 1.079 39.646 38.487 0.133 0.000 1.065 27 N HN 0.755 nan 8.380 nan 0.000 0.472 28 S N -0.887 114.869 115.700 0.092 0.000 2.705 28 S HA 0.456 4.926 4.470 0.001 0.000 0.280 28 S C 0.571 175.002 174.600 -0.282 0.000 1.174 28 S CA -0.665 57.519 58.200 -0.027 0.000 0.823 28 S CB 2.701 65.921 63.200 0.034 0.000 1.162 28 S HN -0.095 nan 8.310 nan 0.000 0.487 29 R N 1.149 121.524 120.500 -0.208 0.000 2.115 29 R HA 0.121 4.462 4.340 0.001 0.000 0.230 29 R C 1.985 178.222 176.300 -0.104 0.000 1.111 29 R CA 1.983 57.966 56.100 -0.195 0.000 0.976 29 R CB -0.752 29.486 30.300 -0.103 0.000 0.870 29 R HN 0.759 nan 8.270 nan 0.000 0.445 30 K N -0.003 120.365 120.400 -0.053 0.000 2.063 30 K HA -0.162 4.159 4.320 0.001 0.000 0.208 30 K C 1.088 177.699 176.600 0.018 0.000 1.048 30 K CA 2.023 58.306 56.287 -0.008 0.000 0.928 30 K CB -0.127 32.378 32.500 0.007 0.000 0.713 30 K HN 0.175 nan 8.250 nan 0.000 0.442 31 D N 0.569 120.964 120.400 -0.008 0.000 2.144 31 D HA -0.129 4.511 4.640 0.001 0.000 0.200 31 D C 1.861 178.193 176.300 0.055 0.000 0.978 31 D CA 1.059 55.077 54.000 0.029 0.000 0.833 31 D CB -0.096 40.707 40.800 0.005 0.000 0.961 31 D HN 0.291 nan 8.370 nan 0.000 0.470 32 I N 1.107 121.648 120.570 -0.047 0.000 2.226 32 I HA -0.249 3.922 4.170 0.001 0.000 0.245 32 I C 1.743 177.861 176.117 0.002 0.000 1.100 32 I CA 1.081 62.357 61.300 -0.040 0.000 1.374 32 I CB -0.142 37.773 38.000 -0.140 0.000 1.057 32 I HN -0.126 nan 8.210 nan 0.000 0.413 33 D N -0.422 119.975 120.400 -0.004 0.000 2.178 33 D HA -0.218 4.422 4.640 0.001 0.000 0.201 33 D C 2.031 178.363 176.300 0.052 0.000 0.980 33 D CA 1.136 55.134 54.000 -0.002 0.000 0.842 33 D CB -0.434 40.361 40.800 -0.007 0.000 0.948 33 D HN 0.423 nan 8.370 nan 0.000 0.472 34 H N 0.989 120.075 119.070 0.026 0.000 2.357 34 H HA -0.063 4.494 4.556 0.001 0.000 0.301 34 H C 1.489 176.893 175.328 0.126 0.000 1.082 34 H CA 1.142 57.234 56.048 0.074 0.000 1.342 34 H CB 0.335 30.147 29.762 0.083 0.000 1.389 34 H HN 0.033 nan 8.280 nan 0.000 0.511 35 N N 0.944 119.776 118.700 0.219 0.000 2.069 35 N HA -0.140 4.601 4.740 0.001 0.000 0.191 35 N C 2.321 177.885 175.510 0.091 0.000 1.031 35 N CA 1.303 54.490 53.050 0.229 0.000 0.852 35 N CB -0.486 38.133 38.487 0.218 0.000 1.018 35 N HN 0.429 nan 8.380 nan 0.000 0.423 36 I N 1.479 122.066 120.570 0.029 0.000 2.163 36 I HA -0.221 3.950 4.170 0.001 0.000 0.243 36 I C 2.137 178.243 176.117 -0.018 0.000 1.085 36 I CA 1.170 62.458 61.300 -0.021 0.000 1.347 36 I CB -0.173 37.709 38.000 -0.197 0.000 1.044 36 I HN 0.033 nan 8.210 nan 0.000 0.408 37 E N 0.223 120.398 120.200 -0.042 0.000 2.072 37 E HA -0.181 4.170 4.350 0.001 0.000 0.191 37 E C 2.297 178.902 176.600 0.008 0.000 0.985 37 E CA 1.337 57.717 56.400 -0.034 0.000 0.801 37 E CB -0.463 29.196 29.700 -0.067 0.000 0.750 37 E HN 0.357 nan 8.360 nan 0.000 0.452 38 S N 0.608 116.308 115.700 0.001 0.000 2.359 38 S HA -0.139 4.332 4.470 0.001 0.000 0.224 38 S C 2.120 176.900 174.600 0.300 0.000 1.035 38 S CA 0.992 59.306 58.200 0.190 0.000 1.018 38 S CB -0.233 63.180 63.200 0.355 0.000 0.876 38 S HN 0.174 nan 8.310 nan 0.000 0.448 39 I N 0.919 121.543 120.570 0.089 0.000 2.226 39 I HA -0.172 3.998 4.170 0.001 0.000 0.245 39 I C 2.199 178.274 176.117 -0.069 0.000 1.100 39 I CA 1.275 62.425 61.300 -0.249 0.000 1.374 39 I CB -0.330 37.233 38.000 -0.728 0.000 1.057 39 I HN 0.342 nan 8.210 nan 0.000 0.413 40 I N 0.226 120.819 120.570 0.039 0.000 2.179 40 I HA -0.296 3.875 4.170 0.001 0.000 0.242 40 I C 2.732 178.958 176.117 0.181 0.000 1.088 40 I CA 1.390 62.745 61.300 0.091 0.000 1.357 40 I CB -0.385 37.676 38.000 0.102 0.000 1.051 40 I HN 0.132 nan 8.210 nan 0.000 0.409 41 R N 0.044 120.667 120.500 0.207 0.000 2.091 41 R HA -0.153 4.188 4.340 0.001 0.000 0.238 41 R C 2.324 178.768 176.300 0.240 0.000 1.136 41 R CA 2.087 58.321 56.100 0.224 0.000 0.959 41 R CB -0.767 29.620 30.300 0.145 0.000 0.856 41 R HN 0.375 nan 8.270 nan 0.000 0.437 42 T N 1.915 116.651 114.554 0.305 0.000 2.684 42 T HA -0.156 4.194 4.350 0.001 0.000 0.267 42 T C 1.863 176.782 174.700 0.365 0.000 1.036 42 T CA 1.144 63.481 62.100 0.395 0.000 1.148 42 T CB -0.249 69.067 68.868 0.746 0.000 0.863 42 T HN 0.166 nan 8.240 nan 0.000 0.436 43 L N 0.337 121.795 121.223 0.391 0.000 2.012 43 L HA -0.196 4.145 4.340 0.001 0.000 0.210 43 L C 2.728 179.658 176.870 0.101 0.000 1.073 43 L CA 1.698 56.697 54.840 0.265 0.000 0.748 43 L CB -0.342 41.840 42.059 0.205 0.000 0.891 43 L HN 0.356 nan 8.230 nan 0.000 0.431 44 H N -0.663 118.514 119.070 0.180 0.000 2.357 44 H HA -0.057 4.499 4.556 0.001 0.000 0.301 44 H C 2.191 177.580 175.328 0.102 0.000 1.082 44 H CA 1.359 57.479 56.048 0.120 0.000 1.342 44 H CB -0.286 29.529 29.762 0.088 0.000 1.389 44 H HN 0.530 nan 8.280 nan 0.000 0.511 45 A N 0.400 123.352 122.820 0.220 0.000 1.969 45 A HA -0.119 4.201 4.320 0.001 0.000 0.218 45 A C 2.572 180.234 177.584 0.131 0.000 1.169 45 A CA 1.795 53.913 52.037 0.134 0.000 0.635 45 A CB -0.666 18.387 19.000 0.088 0.000 0.810 45 A HN 0.363 nan 8.150 nan 0.000 0.445 46 T N -0.322 114.335 114.554 0.171 0.000 2.777 46 T HA -0.098 4.253 4.350 0.001 0.000 0.266 46 T C 2.047 176.883 174.700 0.227 0.000 1.040 46 T CA 1.726 63.955 62.100 0.215 0.000 1.141 46 T CB -0.130 68.840 68.868 0.170 0.000 0.868 46 T HN 0.483 nan 8.240 nan 0.000 0.444 47 K N 1.945 122.446 120.400 0.169 0.000 2.097 47 K HA 0.135 4.455 4.320 0.001 0.000 0.206 47 K C 2.192 178.867 176.600 0.125 0.000 1.049 47 K CA 1.353 57.730 56.287 0.150 0.000 0.933 47 K CB -0.712 31.870 32.500 0.135 0.000 0.717 47 K HN 0.247 nan 8.250 nan 0.000 0.442 48 A N -0.173 122.711 122.820 0.107 0.000 1.930 48 A HA 0.036 4.357 4.320 0.001 0.000 0.217 48 A C 2.380 179.968 177.584 0.007 0.000 1.175 48 A CA 1.690 53.761 52.037 0.058 0.000 0.627 48 A CB -1.142 17.889 19.000 0.052 0.000 0.815 48 A HN 0.463 nan 8.150 nan 0.000 0.443 49 G N -1.638 107.156 108.800 -0.010 0.000 2.394 49 G HA2 0.043 4.004 3.960 0.001 0.000 0.214 49 G HA3 0.043 4.004 3.960 0.001 0.000 0.214 49 G C 0.324 175.026 174.900 -0.329 0.000 1.176 49 G CA 0.591 45.579 45.100 -0.188 0.000 0.786 49 G HN 0.487 nan 8.290 nan 0.000 0.533 50 Y N 0.487 120.801 120.300 0.025 0.000 2.712 50 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 50 Y C -1.760 174.158 175.900 0.029 0.000 0.995 50 Y CA -2.246 55.867 58.100 0.021 0.000 1.283 50 Y CB 2.229 40.699 38.460 0.015 0.000 1.092 50 Y HN 0.035 nan 8.280 nan 0.000 0.519 51 P HA -0.091 nan 4.420 nan 0.000 0.222 51 P C 1.513 178.873 177.300 0.100 0.000 1.147 51 P CA 1.253 64.409 63.100 0.094 0.000 0.790 51 P CB 0.456 32.191 31.700 0.058 0.000 0.780 52 G N -0.687 108.183 108.800 0.115 0.000 2.777 52 G HA2 -0.015 3.945 3.960 0.001 0.000 0.211 52 G HA3 -0.015 3.945 3.960 0.001 0.000 0.211 52 G C 0.345 175.304 174.900 0.099 0.000 1.149 52 G CA -0.029 45.129 45.100 0.097 0.000 0.785 52 G HN 0.254 nan 8.290 nan 0.000 0.536 53 V N 0.708 120.689 119.914 0.110 0.000 2.599 53 V HA 0.136 4.257 4.120 0.001 0.000 0.300 53 V C 0.757 176.913 176.094 0.102 0.000 1.034 53 V CA 0.646 62.997 62.300 0.085 0.000 1.115 53 V CB 1.096 32.953 31.823 0.056 0.000 0.934 53 V HN 0.513 nan 8.190 nan 0.000 0.485 54 E N 4.438 124.717 120.200 0.131 0.000 2.485 54 E HA 0.228 4.578 4.350 0.001 0.000 0.213 54 E C -0.692 175.987 176.600 0.131 0.000 0.923 54 E CA -0.230 56.252 56.400 0.137 0.000 1.054 54 E CB 1.118 30.881 29.700 0.103 0.000 1.077 54 E HN 0.462 nan 8.360 nan 0.000 0.509 55 L N 1.575 122.860 121.223 0.104 0.000 2.404 55 L HA 0.464 4.804 4.340 0.001 0.000 0.272 55 L C -1.580 175.276 176.870 -0.023 0.000 0.980 55 L CA -0.466 54.402 54.840 0.047 0.000 0.836 55 L CB 1.448 43.533 42.059 0.043 0.000 1.238 55 L HN -0.106 nan 8.230 nan 0.000 0.408 56 I N 6.451 126.973 120.570 -0.081 0.000 2.410 56 I HA 0.445 4.616 4.170 0.001 0.000 0.286 56 I C -0.691 175.219 176.117 -0.345 0.000 1.009 56 I CA -0.367 60.812 61.300 -0.203 0.000 1.111 56 I CB 1.597 39.514 38.000 -0.138 0.000 1.262 56 I HN 0.472 nan 8.210 nan 0.000 0.443 57 I N 6.174 126.492 120.570 -0.419 0.000 2.378 57 I HA 0.414 4.584 4.170 0.001 0.000 0.291 57 I C -0.768 175.031 176.117 -0.530 0.000 0.992 57 I CA -0.402 60.670 61.300 -0.381 0.000 1.154 57 I CB 1.252 39.123 38.000 -0.215 0.000 1.315 57 I HN 0.309 nan 8.210 nan 0.000 0.448 58 F N 6.691 126.468 119.950 -0.288 0.000 2.492 58 F HA 0.562 5.089 4.527 0.000 0.000 0.327 58 F C -2.141 173.564 175.800 -0.158 0.000 1.079 58 F CA -2.215 55.651 58.000 -0.224 0.000 0.967 58 F CB 1.153 39.950 39.000 -0.338 0.000 1.169 58 F HN 0.219 nan 8.300 nan 0.000 0.472 59 P HA 0.089 nan 4.420 nan 0.000 0.277 59 P C -0.829 176.484 177.300 0.021 0.000 1.271 59 P CA -0.697 62.437 63.100 0.057 0.000 0.795 59 P CB 0.519 32.271 31.700 0.087 0.000 1.101 60 E N -0.038 120.145 120.200 -0.027 0.000 2.413 60 E HA -0.080 4.271 4.350 0.001 0.000 0.263 60 E C -0.431 176.135 176.600 -0.056 0.000 1.015 60 E CA 0.051 56.353 56.400 -0.164 0.000 0.916 60 E CB -0.149 29.390 29.700 -0.268 0.000 0.947 60 E HN 0.392 nan 8.360 nan 0.000 0.440 61 Y N 0.596 120.905 120.300 0.015 0.000 4.798 61 Y HA -0.331 4.219 4.550 0.001 0.000 0.237 61 Y C 1.728 177.682 175.900 0.090 0.000 1.017 61 Y CA 1.018 59.154 58.100 0.061 0.000 2.010 61 Y CB -2.527 35.980 38.460 0.077 0.000 1.582 61 Y HN 0.600 nan 8.280 nan 0.000 0.621 62 S N -2.448 113.351 115.700 0.164 0.000 2.402 62 S HA -0.176 4.294 4.470 0.001 0.000 0.229 62 S C 1.786 176.434 174.600 0.081 0.000 1.021 62 S CA 1.541 59.814 58.200 0.122 0.000 0.974 62 S CB -0.453 62.672 63.200 -0.126 0.000 0.800 62 S HN 0.538 nan 8.310 nan 0.000 0.484 63 T N 1.832 116.427 114.554 0.068 0.000 2.812 63 T HA 0.033 4.383 4.350 0.001 0.000 0.264 63 T C 1.704 176.482 174.700 0.130 0.000 1.042 63 T CA 1.398 63.555 62.100 0.094 0.000 1.140 63 T CB -0.199 68.737 68.868 0.114 0.000 0.870 63 T HN 0.532 nan 8.240 nan 0.000 0.445 64 Q N -0.669 119.244 119.800 0.188 0.000 2.211 64 Q HA 0.434 4.775 4.340 0.001 0.000 0.242 64 Q C 1.011 177.191 176.000 0.301 0.000 0.825 64 Q CA 0.117 56.050 55.803 0.217 0.000 0.951 64 Q CB 1.398 30.293 28.738 0.262 0.000 1.130 64 Q HN 0.506 nan 8.270 nan 0.000 0.496 65 G N 1.032 110.013 108.800 0.302 0.000 2.693 65 G HA2 -0.254 3.707 3.960 0.001 0.000 0.226 65 G HA3 -0.254 3.707 3.960 0.001 0.000 0.226 65 G C -0.678 174.326 174.900 0.173 0.000 1.354 65 G CA -0.527 44.709 45.100 0.225 0.000 0.873 65 G HN 0.119 nan 8.290 nan 0.000 0.562 66 L N 0.661 121.876 121.223 -0.013 0.000 2.839 66 L HA 0.388 4.728 4.340 0.001 0.000 0.259 66 L C 0.362 177.040 176.870 -0.321 0.000 1.369 66 L CA -0.417 54.297 54.840 -0.210 0.000 0.845 66 L CB 1.116 42.915 42.059 -0.434 0.000 1.181 66 L HN 0.523 nan 8.230 nan 0.000 0.529 67 N N 0.806 119.423 118.700 -0.139 0.000 2.807 67 N HA 0.004 4.745 4.740 0.001 0.000 0.259 67 N C 1.423 176.561 175.510 -0.620 0.000 1.149 67 N CA 0.356 53.250 53.050 -0.260 0.000 1.042 67 N CB 0.811 39.275 38.487 -0.039 0.000 1.367 67 N HN 0.488 nan 8.380 nan 0.000 0.516 68 T N -0.713 113.239 114.554 -1.004 0.000 2.946 68 T HA -0.115 4.235 4.350 0.001 0.000 0.271 68 T C 1.500 175.788 174.700 -0.686 0.000 1.104 68 T CA 1.095 62.288 62.100 -1.511 0.000 1.114 68 T CB -0.011 68.234 68.868 -1.037 0.000 0.867 68 T HN 0.305 nan 8.240 nan 0.000 0.513 69 A N 0.986 123.548 122.820 -0.430 0.000 2.132 69 A HA 0.261 4.582 4.320 0.001 0.000 0.213 69 A C 2.193 179.646 177.584 -0.219 0.000 1.154 69 A CA 0.329 52.219 52.037 -0.246 0.000 0.753 69 A CB -0.005 18.874 19.000 -0.201 0.000 0.826 69 A HN 0.487 nan 8.150 nan 0.000 0.469 70 K N -1.329 118.862 120.400 -0.349 0.000 2.491 70 K HA 0.041 4.361 4.320 0.001 0.000 0.211 70 K C 1.153 177.491 176.600 -0.437 0.000 1.210 70 K CA 0.201 56.154 56.287 -0.556 0.000 1.003 70 K CB 0.202 32.003 32.500 -1.164 0.000 1.009 70 K HN 0.736 nan 8.250 nan 0.000 0.577 71 W N 1.063 122.187 121.300 -0.294 0.000 2.825 71 W HA 0.061 4.722 4.660 0.002 0.000 0.243 71 W C 0.655 177.269 176.519 0.159 0.000 1.293 71 W CA 0.098 57.479 57.345 0.059 0.000 1.403 71 W CB -1.000 28.592 29.460 0.220 0.000 1.134 71 W HN -0.105 nan 8.180 nan 0.000 0.666 72 L N 1.752 123.170 121.223 0.326 0.000 2.590 72 L HA 0.114 4.454 4.340 0.001 0.000 0.227 72 L C 1.591 178.535 176.870 0.124 0.000 1.099 72 L CA 0.369 55.277 54.840 0.114 0.000 0.872 72 L CB -0.476 41.608 42.059 0.043 0.000 1.088 72 L HN -0.091 nan 8.230 nan 0.000 0.479 73 S N -0.898 114.884 115.700 0.135 0.000 2.585 73 S HA 0.051 4.521 4.470 0.001 0.000 0.273 73 S C 1.082 175.798 174.600 0.194 0.000 1.339 73 S CA -0.592 57.686 58.200 0.130 0.000 1.028 73 S CB 1.046 64.301 63.200 0.092 0.000 0.906 73 S HN 0.106 nan 8.310 nan 0.000 0.528 74 E N 1.042 121.330 120.200 0.147 0.000 2.153 74 E HA -0.174 4.177 4.350 0.001 0.000 0.194 74 E C 1.765 178.463 176.600 0.163 0.000 0.988 74 E CA 1.129 57.607 56.400 0.130 0.000 0.811 74 E CB -0.251 29.498 29.700 0.083 0.000 0.746 74 E HN 0.937 nan 8.360 nan 0.000 0.466 75 E N -0.356 119.975 120.200 0.219 0.000 2.153 75 E HA -0.145 4.206 4.350 0.001 0.000 0.194 75 E C 0.819 177.561 176.600 0.237 0.000 0.988 75 E CA 0.594 57.128 56.400 0.223 0.000 0.811 75 E CB 0.031 29.900 29.700 0.281 0.000 0.746 75 E HN 0.119 nan 8.360 nan 0.000 0.466 76 F N 0.457 120.474 119.950 0.112 0.000 2.692 76 F HA 0.291 4.818 4.527 0.000 0.000 0.303 76 F C 0.205 176.095 175.800 0.150 0.000 1.114 76 F CA 0.228 58.317 58.000 0.150 0.000 1.361 76 F CB 0.357 39.486 39.000 0.214 0.000 1.063 76 F HN -0.112 nan 8.300 nan 0.000 0.550 77 L N 0.350 121.714 121.223 0.233 0.000 2.354 77 L HA 0.620 4.961 4.340 0.001 0.000 0.269 77 L C -0.537 176.378 176.870 0.075 0.000 1.005 77 L CA -0.782 54.151 54.840 0.155 0.000 0.819 77 L CB 2.470 44.617 42.059 0.147 0.000 1.311 77 L HN -0.181 nan 8.230 nan 0.000 0.423 78 L N 0.151 121.401 121.223 0.045 0.000 2.277 78 L HA 0.597 4.937 4.340 0.001 0.000 0.254 78 L C -1.173 175.700 176.870 0.005 0.000 1.044 78 L CA -0.974 53.872 54.840 0.009 0.000 0.842 78 L CB 2.299 44.350 42.059 -0.012 0.000 1.422 78 L HN 0.464 nan 8.230 nan 0.000 0.422 79 D N 0.475 120.868 120.400 -0.011 0.000 2.198 79 D HA 0.488 5.129 4.640 0.001 0.000 0.247 79 D C -1.050 175.239 176.300 -0.018 0.000 1.010 79 D CA -0.218 53.776 54.000 -0.010 0.000 0.880 79 D CB 3.059 43.851 40.800 -0.013 0.000 1.209 79 D HN 0.024 nan 8.370 nan 0.000 0.451 80 V N 3.601 123.507 119.914 -0.014 0.000 2.349 80 V HA 0.275 4.396 4.120 0.001 0.000 0.284 80 V C -1.938 174.144 176.094 -0.019 0.000 1.014 80 V CA -1.241 61.050 62.300 -0.017 0.000 0.826 80 V CB 1.406 33.221 31.823 -0.014 0.000 1.009 80 V HN 0.430 nan 8.190 nan 0.000 0.431 81 P HA 0.707 nan 4.420 nan 0.000 0.276 81 P C -0.071 177.207 177.300 -0.036 0.000 1.261 81 P CA -0.021 63.063 63.100 -0.027 0.000 0.800 81 P CB 1.935 33.619 31.700 -0.026 0.000 1.066 82 G N -0.420 108.348 108.800 -0.054 0.000 2.600 82 G HA2 0.309 4.269 3.960 0.001 0.000 0.293 82 G HA3 0.309 4.269 3.960 0.001 0.000 0.293 82 G C 0.365 175.210 174.900 -0.092 0.000 1.408 82 G CA -0.515 44.546 45.100 -0.064 0.000 0.782 82 G HN 0.480 nan 8.290 nan 0.000 0.482 83 K N -0.430 119.913 120.400 -0.095 0.000 2.209 83 K HA -0.031 4.290 4.320 0.001 0.000 0.204 83 K C 1.488 177.981 176.600 -0.179 0.000 1.048 83 K CA 1.907 58.125 56.287 -0.114 0.000 0.940 83 K CB 0.087 32.532 32.500 -0.092 0.000 0.729 83 K HN 0.336 nan 8.250 nan 0.000 0.451 84 E N 1.241 121.314 120.200 -0.212 0.000 2.072 84 E HA -0.113 4.238 4.350 0.001 0.000 0.190 84 E C 2.191 178.482 176.600 -0.514 0.000 0.982 84 E CA 1.991 58.178 56.400 -0.356 0.000 0.803 84 E CB -0.375 29.145 29.700 -0.300 0.000 0.755 84 E HN 0.623 nan 8.360 nan 0.000 0.453 85 T N -0.582 113.792 114.554 -0.299 0.000 2.821 85 T HA -0.107 4.243 4.350 0.001 0.000 0.267 85 T C 1.598 176.178 174.700 -0.199 0.000 1.046 85 T CA 0.872 62.848 62.100 -0.206 0.000 1.139 85 T CB -0.103 68.723 68.868 -0.069 0.000 0.871 85 T HN -0.068 nan 8.240 nan 0.000 0.454 86 E N 1.216 121.309 120.200 -0.179 0.000 2.204 86 E HA 0.067 4.418 4.350 0.001 0.000 0.194 86 E C 2.230 178.734 176.600 -0.161 0.000 0.989 86 E CA 0.539 56.859 56.400 -0.133 0.000 0.824 86 E CB -0.343 29.296 29.700 -0.102 0.000 0.756 86 E HN 0.553 nan 8.360 nan 0.000 0.477 87 L N -0.172 120.894 121.223 -0.260 0.000 2.093 87 L HA -0.179 4.161 4.340 0.001 0.000 0.208 87 L C 2.329 179.051 176.870 -0.246 0.000 1.085 87 L CA 0.929 55.609 54.840 -0.266 0.000 0.755 87 L CB -0.419 41.428 42.059 -0.352 0.000 0.904 87 L HN 0.111 nan 8.230 nan 0.000 0.435 88 Y N -0.178 119.905 120.300 -0.361 0.000 2.242 88 Y HA -0.134 4.417 4.550 0.001 0.000 0.291 88 Y C 2.612 178.326 175.900 -0.310 0.000 1.137 88 Y CA 0.548 58.298 58.100 -0.583 0.000 1.181 88 Y CB -1.076 36.616 38.460 -1.280 0.000 0.989 88 Y HN 0.105 nan 8.280 nan 0.000 0.527 89 A N 0.186 122.971 122.820 -0.059 0.000 1.930 89 A HA -0.194 4.126 4.320 0.001 0.000 0.217 89 A C 2.358 179.939 177.584 -0.006 0.000 1.175 89 A CA 1.703 53.731 52.037 -0.014 0.000 0.627 89 A CB -0.619 18.365 19.000 -0.027 0.000 0.815 89 A HN 0.392 nan 8.150 nan 0.000 0.443 90 K N -0.064 120.324 120.400 -0.021 0.000 2.009 90 K HA -0.168 4.152 4.320 0.001 0.000 0.210 90 K C 2.171 178.806 176.600 0.058 0.000 1.049 90 K CA 1.543 57.835 56.287 0.007 0.000 0.929 90 K CB -0.413 32.081 32.500 -0.010 0.000 0.714 90 K HN 0.333 nan 8.250 nan 0.000 0.440 91 A N 0.969 123.828 122.820 0.065 0.000 1.877 91 A HA -0.185 4.135 4.320 0.001 0.000 0.216 91 A C 2.519 180.123 177.584 0.034 0.000 1.186 91 A CA 1.771 53.852 52.037 0.074 0.000 0.620 91 A CB -1.076 17.910 19.000 -0.023 0.000 0.822 91 A HN 0.612 nan 8.150 nan 0.000 0.443 92 C N -0.895 118.441 119.300 0.060 0.000 2.429 92 C HA -0.059 4.402 4.460 0.001 0.000 0.277 92 C C 2.703 177.706 174.990 0.023 0.000 1.262 92 C CA 1.357 60.412 59.018 0.062 0.000 1.733 92 C CB -0.967 26.833 27.740 0.099 0.000 2.010 92 C HN 0.706 nan 8.230 nan 0.000 0.483 93 K N 0.763 121.176 120.400 0.022 0.000 2.057 93 K HA -0.154 4.166 4.320 0.001 0.000 0.206 93 K C 1.913 178.535 176.600 0.037 0.000 1.050 93 K CA 1.416 57.708 56.287 0.008 0.000 0.935 93 K CB -0.117 32.385 32.500 0.003 0.000 0.715 93 K HN 0.556 nan 8.250 nan 0.000 0.439 94 E N -0.385 119.868 120.200 0.088 0.000 2.107 94 E HA -0.129 4.222 4.350 0.001 0.000 0.191 94 E C 1.733 178.421 176.600 0.147 0.000 0.982 94 E CA 0.990 57.466 56.400 0.126 0.000 0.809 94 E CB 0.022 29.840 29.700 0.197 0.000 0.756 94 E HN 0.368 nan 8.360 nan 0.000 0.459 95 A N 0.661 123.580 122.820 0.166 0.000 2.123 95 A HA -0.030 4.291 4.320 0.001 0.000 0.214 95 A C 0.526 178.156 177.584 0.077 0.000 1.152 95 A CA 0.131 52.255 52.037 0.145 0.000 0.728 95 A CB 0.160 19.223 19.000 0.105 0.000 0.814 95 A HN -0.011 nan 8.150 nan 0.000 0.464 96 K N -0.771 119.652 120.400 0.039 0.000 3.244 96 K HA -0.131 4.189 4.320 0.001 0.000 0.270 96 K C -0.268 176.327 176.600 -0.008 0.000 1.016 96 K CA 1.007 57.293 56.287 -0.002 0.000 0.754 96 K CB -2.587 29.920 32.500 0.011 0.000 1.326 96 K HN 1.047 nan 8.250 nan 0.000 0.465 97 V N -3.076 116.826 119.914 -0.019 0.000 3.074 97 V HA 0.617 4.738 4.120 0.001 0.000 0.314 97 V C -0.026 176.030 176.094 -0.064 0.000 1.117 97 V CA -1.253 61.053 62.300 0.010 0.000 1.014 97 V CB 1.804 33.662 31.823 0.058 0.000 1.057 97 V HN 0.141 nan 8.190 nan 0.000 0.438 98 Y N 1.069 121.343 120.300 -0.044 0.000 2.335 98 Y HA 0.681 5.231 4.550 0.001 0.000 0.331 98 Y C 1.072 176.928 175.900 -0.074 0.000 1.094 98 Y CA 0.871 58.935 58.100 -0.061 0.000 1.253 98 Y CB 1.484 39.868 38.460 -0.125 0.000 1.203 98 Y HN 1.037 nan 8.280 nan 0.000 0.508 99 G N 1.989 110.825 108.800 0.060 0.000 2.495 99 G HA2 0.586 4.547 3.960 0.001 0.000 0.318 99 G HA3 0.586 4.547 3.960 0.001 0.000 0.318 99 G C -1.773 172.871 174.900 -0.428 0.000 1.257 99 G CA -0.702 44.281 45.100 -0.195 0.000 0.962 99 G HN 0.446 nan 8.290 nan 0.000 0.483 100 V N 1.665 121.142 119.914 -0.729 0.000 2.409 100 V HA 0.650 4.770 4.120 0.001 0.000 0.291 100 V C -0.958 174.667 176.094 -0.783 0.000 1.020 100 V CA -0.561 61.423 62.300 -0.526 0.000 0.848 100 V CB 0.716 32.385 31.823 -0.257 0.000 0.990 100 V HN 0.585 nan 8.190 nan 0.000 0.430 101 F N 1.609 121.492 119.950 -0.112 0.000 2.588 101 F HA 0.672 5.200 4.527 0.001 0.000 0.314 101 F C 0.313 176.024 175.800 -0.148 0.000 1.069 101 F CA -0.750 57.102 58.000 -0.246 0.000 0.931 101 F CB 2.264 40.934 39.000 -0.550 0.000 1.260 101 F HN 0.377 nan 8.300 nan 0.000 0.465 102 S N 2.239 117.961 115.700 0.036 0.000 2.449 102 S HA 0.836 5.307 4.470 0.001 0.000 0.310 102 S C -1.082 173.516 174.600 -0.004 0.000 1.096 102 S CA -0.287 57.897 58.200 -0.026 0.000 1.095 102 S CB 0.257 63.406 63.200 -0.086 0.000 1.007 102 S HN 0.523 nan 8.310 nan 0.000 0.474 103 I N 4.785 125.328 120.570 -0.044 0.000 2.512 103 I HA 0.311 4.482 4.170 0.001 0.000 0.287 103 I C -0.602 175.433 176.117 -0.138 0.000 1.069 103 I CA -0.573 60.705 61.300 -0.036 0.000 1.056 103 I CB 2.055 40.065 38.000 0.016 0.000 1.229 103 I HN 0.494 nan 8.210 nan 0.000 0.429 104 M N 5.574 125.081 119.600 -0.155 0.000 2.266 104 M HA 0.178 4.659 4.480 0.001 0.000 0.340 104 M C 0.121 176.359 176.300 -0.104 0.000 1.486 104 M CA 0.302 55.432 55.300 -0.283 0.000 1.209 104 M CB -0.379 32.060 32.600 -0.268 0.000 1.714 104 M HN 0.500 nan 8.290 nan 0.000 0.459 105 E N 3.393 123.540 120.200 -0.088 0.000 2.200 105 E HA 0.194 4.544 4.350 0.001 0.000 0.283 105 E C -0.298 176.332 176.600 0.050 0.000 1.015 105 E CA -0.601 55.803 56.400 0.007 0.000 0.819 105 E CB 1.224 30.941 29.700 0.028 0.000 1.081 105 E HN 0.508 nan 8.360 nan 0.000 0.397 106 R N 4.183 124.708 120.500 0.042 0.000 2.502 106 R HA -0.052 4.289 4.340 0.001 0.000 0.292 106 R C -0.084 176.233 176.300 0.030 0.000 0.998 106 R CA -0.083 56.035 56.100 0.030 0.000 1.056 106 R CB 0.319 30.633 30.300 0.024 0.000 0.939 106 R HN 0.482 nan 8.270 nan 0.000 0.411 107 N N 5.064 123.744 118.700 -0.034 0.000 2.442 107 N HA 0.044 4.785 4.740 0.001 0.000 0.265 107 N C -1.875 173.612 175.510 -0.038 0.000 1.138 107 N CA -1.572 51.440 53.050 -0.064 0.000 0.956 107 N CB 1.518 39.824 38.487 -0.301 0.000 1.067 107 N HN 0.453 nan 8.380 nan 0.000 0.474 108 P HA -0.077 nan 4.420 nan 0.000 0.221 108 P C -0.159 177.121 177.300 -0.033 0.000 1.145 108 P CA 1.021 64.117 63.100 -0.007 0.000 0.795 108 P CB 0.200 31.905 31.700 0.009 0.000 0.775 109 D N -0.663 119.699 120.400 -0.063 0.000 2.339 109 D HA 0.040 4.680 4.640 0.001 0.000 0.241 109 D C 1.122 177.352 176.300 -0.117 0.000 1.183 109 D CA 0.085 54.030 54.000 -0.092 0.000 0.859 109 D CB 0.961 41.685 40.800 -0.127 0.000 1.067 109 D HN -0.005 nan 8.370 nan 0.000 0.484 110 S N 3.566 119.218 115.700 -0.079 0.000 2.419 110 S HA -0.162 4.308 4.470 0.001 0.000 0.233 110 S C 1.199 175.748 174.600 -0.084 0.000 1.016 110 S CA 0.512 58.669 58.200 -0.071 0.000 0.974 110 S CB -0.021 63.155 63.200 -0.040 0.000 0.786 110 S HN 0.407 nan 8.310 nan 0.000 0.492 111 N N 1.704 120.352 118.700 -0.087 0.000 2.449 111 N HA 0.224 4.964 4.740 0.001 0.000 0.191 111 N C -0.294 175.144 175.510 -0.120 0.000 1.161 111 N CA 0.443 53.449 53.050 -0.073 0.000 0.863 111 N CB 0.055 38.517 38.487 -0.042 0.000 0.980 111 N HN 0.609 nan 8.380 nan 0.000 0.458 112 K N 0.235 120.499 120.400 -0.227 0.000 2.328 112 K HA 0.311 4.632 4.320 0.001 0.000 0.246 112 K C -0.564 175.813 176.600 -0.372 0.000 0.955 112 K CA -0.861 55.190 56.287 -0.394 0.000 0.817 112 K CB 1.353 33.357 32.500 -0.827 0.000 1.208 112 K HN -0.147 nan 8.250 nan 0.000 0.432 113 N N 2.718 121.225 118.700 -0.321 0.000 2.453 113 N HA 0.119 4.859 4.740 0.001 0.000 0.253 113 N C -2.393 172.925 175.510 -0.320 0.000 1.252 113 N CA -1.322 51.538 53.050 -0.317 0.000 0.917 113 N CB 0.168 38.440 38.487 -0.357 0.000 1.117 113 N HN 0.316 nan 8.380 nan 0.000 0.442 114 P HA 0.003 nan 4.420 nan 0.000 0.269 114 P C -0.798 176.472 177.300 -0.050 0.000 1.217 114 P CA 0.329 63.384 63.100 -0.074 0.000 0.783 114 P CB 0.310 32.099 31.700 0.149 0.000 0.898 115 Y N -0.211 120.102 120.300 0.023 0.000 2.352 115 Y HA 0.247 4.797 4.550 0.001 0.000 0.326 115 Y C 1.356 177.070 175.900 -0.310 0.000 1.166 115 Y CA -0.243 57.821 58.100 -0.060 0.000 1.182 115 Y CB 0.597 38.999 38.460 -0.097 0.000 1.216 115 Y HN 0.286 nan 8.280 nan 0.000 0.474 116 N N 1.748 120.294 118.700 -0.256 0.000 2.420 116 N HA 0.193 4.934 4.740 0.001 0.000 0.249 116 N C -1.341 173.972 175.510 -0.327 0.000 1.033 116 N CA 0.106 52.797 53.050 -0.598 0.000 0.944 116 N CB 0.582 38.597 38.487 -0.785 0.000 1.113 116 N HN 0.666 nan 8.380 nan 0.000 0.502 117 T N 1.514 115.901 114.554 -0.277 0.000 2.887 117 T HA 0.751 5.101 4.350 0.001 0.000 0.288 117 T C -0.640 174.000 174.700 -0.099 0.000 1.021 117 T CA -0.622 61.373 62.100 -0.175 0.000 1.000 117 T CB 1.668 70.462 68.868 -0.124 0.000 1.034 117 T HN 0.541 nan 8.240 nan 0.000 0.467 118 A N 2.679 125.491 122.820 -0.013 0.000 2.386 118 A HA 0.917 5.237 4.320 0.001 0.000 0.311 118 A C -0.620 177.009 177.584 0.076 0.000 1.068 118 A CA -0.932 51.132 52.037 0.046 0.000 0.743 118 A CB 0.672 19.727 19.000 0.092 0.000 1.258 118 A HN 0.936 nan 8.150 nan 0.000 0.429 119 I N -0.856 119.767 120.570 0.088 0.000 2.689 119 I HA 0.738 4.908 4.170 0.001 0.000 0.299 119 I C -1.140 175.045 176.117 0.115 0.000 1.059 119 I CA -0.982 60.384 61.300 0.110 0.000 1.055 119 I CB 2.062 40.142 38.000 0.133 0.000 1.243 119 I HN 0.447 nan 8.210 nan 0.000 0.425 120 I N 5.417 126.046 120.570 0.098 0.000 2.378 120 I HA 0.468 4.639 4.170 0.001 0.000 0.291 120 I C -0.634 175.565 176.117 0.136 0.000 0.992 120 I CA -0.502 60.856 61.300 0.095 0.000 1.154 120 I CB 1.909 39.948 38.000 0.064 0.000 1.315 120 I HN 0.441 nan 8.210 nan 0.000 0.448 121 I N 5.699 126.373 120.570 0.173 0.000 2.362 121 I HA 0.221 4.392 4.170 0.001 0.000 0.289 121 I C -0.183 175.945 176.117 0.017 0.000 0.994 121 I CA -0.796 60.584 61.300 0.133 0.000 1.158 121 I CB 1.413 39.542 38.000 0.215 0.000 1.315 121 I HN 0.579 nan 8.210 nan 0.000 0.451 122 D N 7.277 127.611 120.400 -0.109 0.000 2.398 122 D HA 0.149 4.789 4.640 0.001 0.000 0.247 122 D C -2.171 173.874 176.300 -0.426 0.000 1.227 122 D CA -2.040 51.665 54.000 -0.491 0.000 0.980 122 D CB 0.508 41.092 40.800 -0.360 0.000 1.106 122 D HN 0.163 nan 8.370 nan 0.000 0.493 123 P HA -0.079 nan 4.420 nan 0.000 0.229 123 P C 0.501 177.707 177.300 -0.157 0.000 1.150 123 P CA 1.181 64.102 63.100 -0.299 0.000 0.765 123 P CB 0.153 31.679 31.700 -0.289 0.000 0.783 124 Q N -1.679 118.032 119.800 -0.149 0.000 2.247 124 Q HA 0.370 4.710 4.340 0.001 0.000 0.204 124 Q C 1.151 177.118 176.000 -0.056 0.000 0.872 124 Q CA 0.414 56.169 55.803 -0.081 0.000 0.951 124 Q CB -0.452 28.245 28.738 -0.069 0.000 1.099 124 Q HN 0.124 nan 8.270 nan 0.000 0.501 125 G N 0.531 109.297 108.800 -0.056 0.000 2.176 125 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 125 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 125 G C -0.467 174.421 174.900 -0.020 0.000 1.024 125 G CA -0.058 45.027 45.100 -0.026 0.000 0.755 125 G HN 0.183 nan 8.290 nan 0.000 0.507 126 E N -0.294 119.890 120.200 -0.027 0.000 2.171 126 E HA 0.433 4.783 4.350 0.001 0.000 0.271 126 E C 0.660 177.265 176.600 0.008 0.000 0.916 126 E CA -0.945 55.447 56.400 -0.012 0.000 0.774 126 E CB 1.551 31.240 29.700 -0.018 0.000 1.128 126 E HN 0.353 nan 8.360 nan 0.000 0.403 127 I N 4.269 124.851 120.570 0.021 0.000 2.578 127 I HA -0.060 4.110 4.170 0.001 0.000 0.286 127 I C 1.567 177.705 176.117 0.035 0.000 1.126 127 I CA 0.437 61.761 61.300 0.040 0.000 1.380 127 I CB 0.029 38.051 38.000 0.035 0.000 1.408 127 I HN 0.519 nan 8.210 nan 0.000 0.532 128 I N 4.519 125.120 120.570 0.051 0.000 4.057 128 I HA 0.386 4.556 4.170 0.001 0.000 0.334 128 I C 0.064 176.209 176.117 0.047 0.000 1.308 128 I CA 0.135 61.465 61.300 0.049 0.000 1.125 128 I CB 0.473 38.516 38.000 0.071 0.000 1.034 128 I HN 0.411 nan 8.210 nan 0.000 0.401 129 L N 1.665 122.920 121.223 0.053 0.000 2.526 129 L HA 0.524 4.864 4.340 0.001 0.000 0.263 129 L C -1.385 175.521 176.870 0.060 0.000 0.943 129 L CA -0.497 54.373 54.840 0.051 0.000 0.859 129 L CB 2.020 44.106 42.059 0.045 0.000 1.313 129 L HN 0.061 nan 8.230 nan 0.000 0.406 130 K N 3.771 124.206 120.400 0.058 0.000 2.463 130 K HA 0.417 4.737 4.320 0.001 0.000 0.255 130 K C -2.189 174.464 176.600 0.089 0.000 0.942 130 K CA -0.558 55.760 56.287 0.051 0.000 0.814 130 K CB 1.609 34.112 32.500 0.005 0.000 1.122 130 K HN 0.557 nan 8.250 nan 0.000 0.425 131 Y N 3.288 123.558 120.300 -0.050 0.000 2.425 131 Y HA 0.467 5.017 4.550 0.001 0.000 0.344 131 Y C -1.290 174.558 175.900 -0.086 0.000 0.969 131 Y CA -0.813 57.252 58.100 -0.058 0.000 1.052 131 Y CB 1.502 39.944 38.460 -0.029 0.000 1.215 131 Y HN 0.532 nan 8.280 nan 0.000 0.451 132 R N 4.316 124.290 120.500 -0.876 0.000 2.514 132 R HA 0.318 4.658 4.340 0.001 0.000 0.301 132 R C -0.898 174.776 176.300 -1.044 0.000 0.962 132 R CA -1.230 54.408 56.100 -0.770 0.000 0.882 132 R CB 1.617 31.547 30.300 -0.617 0.000 1.143 132 R HN 0.628 nan 8.270 nan 0.000 0.452 133 K N 3.322 123.381 120.400 -0.567 0.000 2.405 133 K HA -0.075 4.246 4.320 0.001 0.000 0.276 133 K C 0.726 177.242 176.600 -0.139 0.000 1.099 133 K CA 0.166 56.302 56.287 -0.253 0.000 1.120 133 K CB 0.355 32.835 32.500 -0.033 0.000 0.877 133 K HN 0.581 nan 8.250 nan 0.000 0.472 134 L N 4.206 125.387 121.223 -0.070 0.000 2.179 134 L HA -0.033 4.308 4.340 0.001 0.000 0.208 134 L C 0.274 176.902 176.870 -0.404 0.000 1.096 134 L CA 0.760 55.464 54.840 -0.226 0.000 0.779 134 L CB -0.010 41.926 42.059 -0.206 0.000 0.922 134 L HN 0.547 nan 8.230 nan 0.000 0.443 135 F N -0.043 120.028 119.950 0.200 0.000 2.453 135 F HA 0.368 4.896 4.527 0.001 0.000 0.358 135 F C -2.306 173.734 175.800 0.400 0.000 1.129 135 F CA -2.543 55.628 58.000 0.284 0.000 1.200 135 F CB 0.254 39.424 39.000 0.284 0.000 1.431 135 F HN -0.271 nan 8.300 nan 0.000 0.503 136 P HA -0.153 nan 4.420 nan 0.000 0.265 136 P C -0.350 177.186 177.300 0.394 0.000 1.193 136 P CA -0.066 63.272 63.100 0.397 0.000 0.765 136 P CB 0.463 32.331 31.700 0.281 0.000 0.823 137 W N 5.528 126.933 121.300 0.174 0.000 2.688 137 W HA 0.048 4.708 4.660 -0.000 0.000 0.402 137 W C -0.321 176.153 176.519 -0.076 0.000 1.188 137 W CA 0.023 57.314 57.345 -0.090 0.000 1.561 137 W CB -1.132 28.367 29.460 0.065 0.000 1.653 137 W HN 0.294 nan 8.180 nan 0.000 0.442 138 N N 6.335 124.944 118.700 -0.152 0.000 2.515 138 N HA 0.228 4.969 4.740 0.001 0.000 0.279 138 N C -1.221 174.104 175.510 -0.309 0.000 1.164 138 N CA -1.107 51.842 53.050 -0.169 0.000 0.982 138 N CB 0.720 39.183 38.487 -0.039 0.000 1.170 138 N HN 0.259 nan 8.380 nan 0.000 0.474 139 P HA 0.130 nan 4.420 nan 0.000 0.245 139 P C 1.308 178.564 177.300 -0.073 0.000 1.206 139 P CA 0.264 63.346 63.100 -0.030 0.000 0.781 139 P CB 0.569 32.346 31.700 0.128 0.000 0.994 140 I N 0.114 120.456 120.570 -0.380 0.000 2.361 140 I HA -0.099 4.071 4.170 0.001 0.000 0.251 140 I C 0.434 176.486 176.117 -0.108 0.000 1.133 140 I CA 0.995 61.917 61.300 -0.631 0.000 1.413 140 I CB 0.186 37.630 38.000 -0.927 0.000 1.073 140 I HN -0.062 nan 8.210 nan 0.000 0.424 141 E N 1.838 121.990 120.200 -0.079 0.000 2.156 141 E HA 0.183 4.533 4.350 0.001 0.000 0.279 141 E C -1.890 174.418 176.600 -0.487 0.000 0.965 141 E CA -1.770 54.529 56.400 -0.169 0.000 0.789 141 E CB 1.007 30.819 29.700 0.186 0.000 1.098 141 E HN 0.140 nan 8.360 nan 0.000 0.397 142 P HA 0.022 nan 4.420 nan 0.000 0.262 142 P C -0.758 176.143 177.300 -0.665 0.000 1.304 142 P CA -0.186 62.390 63.100 -0.874 0.000 0.859 142 P CB 0.059 31.105 31.700 -1.090 0.000 1.310 143 W N 0.105 121.235 121.300 -0.283 0.000 2.181 143 W HA 0.180 4.840 4.660 0.000 0.000 0.335 143 W C 0.696 177.133 176.519 -0.136 0.000 1.310 143 W CA -0.804 56.414 57.345 -0.212 0.000 1.226 143 W CB -0.072 29.302 29.460 -0.143 0.000 1.155 143 W HN -0.042 nan 8.180 nan 0.000 0.565 144 Y N 5.356 125.636 120.300 -0.033 0.000 2.359 144 Y HA 0.143 4.693 4.550 0.001 0.000 0.330 144 Y C -1.422 174.509 175.900 0.052 0.000 1.143 144 Y CA -2.329 55.691 58.100 -0.134 0.000 1.318 144 Y CB 0.296 38.478 38.460 -0.463 0.000 1.234 144 Y HN 0.117 nan 8.280 nan 0.000 0.522 145 P HA -0.005 nan 4.420 nan 0.000 0.262 145 P C -0.081 177.356 177.300 0.227 0.000 1.182 145 P CA 0.170 63.265 63.100 -0.009 0.000 0.761 145 P CB 0.442 32.033 31.700 -0.182 0.000 0.795 146 G N 2.831 111.676 108.800 0.074 0.000 2.491 146 G HA2 0.129 4.089 3.960 0.001 0.000 0.242 146 G HA3 0.129 4.089 3.960 0.001 0.000 0.242 146 G C 0.523 175.369 174.900 -0.090 0.000 1.266 146 G CA -0.396 44.658 45.100 -0.077 0.000 0.844 146 G HN 0.590 nan 8.290 nan 0.000 0.571 147 D N 0.812 121.102 120.400 -0.183 0.000 2.469 147 D HA -0.008 4.633 4.640 0.001 0.000 0.215 147 D C 1.377 177.613 176.300 -0.107 0.000 1.154 147 D CA -0.098 53.848 54.000 -0.090 0.000 0.832 147 D CB 0.059 40.845 40.800 -0.023 0.000 1.008 147 D HN 0.361 nan 8.370 nan 0.000 0.506 148 L N 0.160 121.296 121.223 -0.145 0.000 2.667 148 L HA 0.380 4.721 4.340 0.001 0.000 0.232 148 L C 1.404 178.284 176.870 0.017 0.000 1.138 148 L CA 0.056 54.850 54.840 -0.077 0.000 0.921 148 L CB -0.002 41.991 42.059 -0.109 0.000 1.180 148 L HN 0.211 nan 8.230 nan 0.000 0.487 149 G N 1.655 110.474 108.800 0.030 0.000 2.564 149 G HA2 -0.382 3.579 3.960 0.001 0.000 0.273 149 G HA3 -0.382 3.579 3.960 0.001 0.000 0.273 149 G C -0.222 174.817 174.900 0.232 0.000 1.242 149 G CA 0.310 45.468 45.100 0.097 0.000 0.951 149 G HN 0.135 nan 8.290 nan 0.000 0.564 150 M N 3.053 122.760 119.600 0.179 0.000 2.158 150 M HA 0.514 4.994 4.480 0.001 0.000 0.326 150 M C -2.177 174.175 176.300 0.087 0.000 1.014 150 M CA -2.988 52.401 55.300 0.147 0.000 0.961 150 M CB 1.293 33.953 32.600 0.100 0.000 1.327 150 M HN 0.444 nan 8.290 nan 0.000 0.393 151 P HA 0.310 nan 4.420 nan 0.000 0.274 151 P C -1.154 176.162 177.300 0.028 0.000 1.231 151 P CA -0.293 62.844 63.100 0.061 0.000 0.790 151 P CB 1.165 32.910 31.700 0.076 0.000 0.951 152 V N 1.989 121.914 119.914 0.019 0.000 2.638 152 V HA 0.380 4.500 4.120 0.001 0.000 0.306 152 V C 0.513 176.606 176.094 -0.001 0.000 1.052 152 V CA -0.431 61.872 62.300 0.005 0.000 0.885 152 V CB 1.648 33.471 31.823 0.001 0.000 0.999 152 V HN 0.974 nan 8.190 nan 0.000 0.424 153 C N 2.419 121.713 119.300 -0.011 0.000 2.771 153 C HA 0.786 5.246 4.460 0.001 0.000 0.333 153 C C -0.267 174.700 174.990 -0.039 0.000 1.267 153 C CA -0.821 58.191 59.018 -0.011 0.000 1.721 153 C CB 1.814 29.560 27.740 0.010 0.000 2.222 153 C HN 0.784 nan 8.230 nan 0.000 0.485 154 E N 0.963 121.145 120.200 -0.030 0.000 2.316 154 E HA 0.495 4.845 4.350 0.001 0.000 0.275 154 E C 0.446 176.970 176.600 -0.126 0.000 1.029 154 E CA 0.494 56.857 56.400 -0.062 0.000 0.871 154 E CB 1.363 31.048 29.700 -0.025 0.000 1.022 154 E HN 0.983 nan 8.360 nan 0.000 0.418 155 G N 3.042 111.666 108.800 -0.292 0.000 3.108 155 G HA2 0.560 4.520 3.960 0.001 0.000 0.268 155 G HA3 0.560 4.520 3.960 0.001 0.000 0.268 155 G C -2.589 171.855 174.900 -0.761 0.000 1.361 155 G CA -1.182 43.495 45.100 -0.705 0.000 1.047 155 G HN 0.284 nan 8.290 nan 0.000 0.540 156 P HA 0.252 nan 4.420 nan 0.000 0.274 156 P C 0.649 177.580 177.300 -0.615 0.000 1.231 156 P CA 1.022 63.658 63.100 -0.773 0.000 0.790 156 P CB 1.078 32.254 31.700 -0.874 0.000 0.951 157 G N 1.110 109.779 108.800 -0.219 0.000 2.283 157 G HA2 -0.102 3.858 3.960 0.001 0.000 0.280 157 G HA3 -0.102 3.858 3.960 0.001 0.000 0.280 157 G C 0.840 175.743 174.900 0.005 0.000 1.029 157 G CA 0.696 45.793 45.100 -0.004 0.000 0.840 157 G HN 1.084 nan 8.290 nan 0.000 0.505 158 G N -1.856 106.904 108.800 -0.066 0.000 2.143 158 G HA2 0.072 4.032 3.960 0.001 0.000 0.249 158 G HA3 0.072 4.032 3.960 0.001 0.000 0.249 158 G C 0.704 175.569 174.900 -0.058 0.000 0.981 158 G CA 1.202 46.275 45.100 -0.045 0.000 0.665 158 G HN 2.424 nan 8.290 nan 0.000 0.528 159 S N -0.190 115.436 115.700 -0.123 0.000 2.565 159 S HA 0.666 5.136 4.470 0.001 0.000 0.274 159 S C 0.032 174.555 174.600 -0.128 0.000 1.309 159 S CA -0.522 57.617 58.200 -0.102 0.000 1.043 159 S CB 1.927 65.040 63.200 -0.144 0.000 0.939 159 S HN 0.253 nan 8.310 nan 0.000 0.504 160 K N 2.994 123.353 120.400 -0.069 0.000 2.281 160 K HA 0.385 4.705 4.320 0.001 0.000 0.272 160 K C -0.717 175.855 176.600 -0.046 0.000 1.048 160 K CA -0.201 56.048 56.287 -0.063 0.000 0.898 160 K CB 1.064 33.540 32.500 -0.041 0.000 1.128 160 K HN 0.644 nan 8.250 nan 0.000 0.460 161 L N 1.907 123.085 121.223 -0.074 0.000 2.334 161 L HA 0.609 4.950 4.340 0.001 0.000 0.277 161 L C 0.201 177.061 176.870 -0.017 0.000 1.075 161 L CA -0.727 54.080 54.840 -0.055 0.000 0.804 161 L CB 1.475 43.464 42.059 -0.116 0.000 1.174 161 L HN 0.580 nan 8.230 nan 0.000 0.438 162 A N 2.671 125.502 122.820 0.018 0.000 2.475 162 A HA 0.763 5.083 4.320 0.001 0.000 0.301 162 A C -1.432 176.108 177.584 -0.073 0.000 1.059 162 A CA -0.533 51.512 52.037 0.012 0.000 0.710 162 A CB 2.221 21.284 19.000 0.104 0.000 1.288 162 A HN 0.416 nan 8.150 nan 0.000 0.408 163 V N 1.565 121.357 119.914 -0.203 0.000 2.604 163 V HA 0.672 4.792 4.120 0.001 0.000 0.305 163 V C -0.209 175.538 176.094 -0.578 0.000 1.043 163 V CA -0.199 61.909 62.300 -0.320 0.000 0.888 163 V CB 1.125 32.848 31.823 -0.167 0.000 0.995 163 V HN 1.724 nan 8.190 nan 0.000 0.429 164 C N 5.950 124.937 119.300 -0.523 0.000 2.848 164 C HA 0.792 5.252 4.460 0.001 0.000 0.317 164 C C -0.554 174.388 174.990 -0.080 0.000 1.260 164 C CA -0.971 57.830 59.018 -0.362 0.000 1.656 164 C CB 1.040 28.606 27.740 -0.290 0.000 2.174 164 C HN 0.784 nan 8.230 nan 0.000 0.479 165 I N 3.456 124.112 120.570 0.145 0.000 2.382 165 I HA 0.389 4.559 4.170 0.001 0.000 0.286 165 I C 1.226 177.433 176.117 0.150 0.000 1.002 165 I CA 0.642 62.021 61.300 0.131 0.000 1.135 165 I CB 1.634 39.717 38.000 0.138 0.000 1.288 165 I HN 1.228 nan 8.210 nan 0.000 0.448 166 S N 4.076 119.857 115.700 0.136 0.000 4.157 166 S HA -0.501 3.970 4.470 0.001 0.000 0.538 166 S C 1.671 176.369 174.600 0.163 0.000 1.384 166 S CA 2.015 60.323 58.200 0.180 0.000 3.765 166 S CB -1.065 62.223 63.200 0.148 0.000 1.819 166 S HN 0.897 nan 8.310 nan 0.000 0.455 167 H N 2.850 121.951 119.070 0.051 0.000 2.457 167 H HA 0.007 4.564 4.556 0.001 0.000 0.297 167 H C 1.635 177.043 175.328 0.133 0.000 1.092 167 H CA 2.179 58.258 56.048 0.052 0.000 1.309 167 H CB -0.854 29.009 29.762 0.169 0.000 1.382 167 H HN 0.580 nan 8.280 nan 0.000 0.535 168 D N -0.376 120.090 120.400 0.110 0.000 2.133 168 D HA -0.142 4.499 4.640 0.001 0.000 0.195 168 D C 2.314 178.597 176.300 -0.028 0.000 0.997 168 D CA 1.567 55.630 54.000 0.105 0.000 0.840 168 D CB -0.951 40.010 40.800 0.268 0.000 0.947 168 D HN 0.622 nan 8.370 nan 0.000 0.452 169 G N -0.079 108.718 108.800 -0.004 0.000 2.586 169 G HA2 -0.182 3.778 3.960 0.001 0.000 0.215 169 G HA3 -0.182 3.778 3.960 0.001 0.000 0.215 169 G C 1.355 176.228 174.900 -0.045 0.000 1.128 169 G CA 0.257 45.356 45.100 -0.001 0.000 0.774 169 G HN 0.132 nan 8.290 nan 0.000 0.543 170 M N 0.349 119.873 119.600 -0.125 0.000 2.506 170 M HA 0.246 4.726 4.480 0.001 0.000 0.260 170 M C 0.388 176.588 176.300 -0.166 0.000 1.104 170 M CA 0.205 55.433 55.300 -0.121 0.000 1.112 170 M CB -0.123 32.406 32.600 -0.119 0.000 1.401 170 M HN -0.011 nan 8.290 nan 0.000 0.473 171 I N 2.841 123.252 120.570 -0.265 0.000 2.291 171 I HA 0.145 4.316 4.170 0.001 0.000 0.290 171 I C -1.344 174.687 176.117 -0.144 0.000 1.050 171 I CA -2.048 59.067 61.300 -0.308 0.000 1.245 171 I CB 0.462 38.048 38.000 -0.690 0.000 1.405 171 I HN -0.050 nan 8.210 nan 0.000 0.478 172 P HA -0.120 nan 4.420 nan 0.000 0.218 172 P C 1.021 178.287 177.300 -0.056 0.000 1.149 172 P CA 1.214 64.296 63.100 -0.031 0.000 0.817 172 P CB 0.595 32.284 31.700 -0.019 0.000 0.785 173 E N -0.171 119.997 120.200 -0.053 0.000 2.110 173 E HA -0.148 4.203 4.350 0.001 0.000 0.193 173 E C 1.963 178.552 176.600 -0.017 0.000 0.988 173 E CA 0.710 57.096 56.400 -0.023 0.000 0.804 173 E CB -1.088 28.627 29.700 0.026 0.000 0.745 173 E HN 0.128 nan 8.360 nan 0.000 0.458 174 L N 0.154 121.378 121.223 0.002 0.000 2.093 174 L HA -0.016 4.325 4.340 0.001 0.000 0.208 174 L C 2.003 178.846 176.870 -0.045 0.000 1.085 174 L CA 1.789 56.673 54.840 0.073 0.000 0.755 174 L CB -0.659 41.512 42.059 0.188 0.000 0.904 174 L HN 0.115 nan 8.230 nan 0.000 0.435 175 A N -0.568 122.162 122.820 -0.150 0.000 1.930 175 A HA -0.217 4.104 4.320 0.001 0.000 0.217 175 A C 2.412 179.788 177.584 -0.348 0.000 1.175 175 A CA 1.541 53.282 52.037 -0.493 0.000 0.627 175 A CB -0.533 18.265 19.000 -0.337 0.000 0.815 175 A HN 0.436 nan 8.150 nan 0.000 0.443 176 R N 0.312 120.711 120.500 -0.169 0.000 2.073 176 R HA -0.177 4.164 4.340 0.001 0.000 0.234 176 R C 2.029 178.291 176.300 -0.063 0.000 1.134 176 R CA 2.094 58.130 56.100 -0.107 0.000 0.952 176 R CB -0.506 29.740 30.300 -0.090 0.000 0.850 176 R HN 0.526 nan 8.270 nan 0.000 0.433 177 E N -0.007 120.158 120.200 -0.059 0.000 2.058 177 E HA -0.142 4.209 4.350 0.001 0.000 0.194 177 E C 1.736 178.358 176.600 0.036 0.000 0.997 177 E CA 1.887 58.289 56.400 0.003 0.000 0.801 177 E CB -0.492 29.219 29.700 0.018 0.000 0.746 177 E HN 0.404 nan 8.360 nan 0.000 0.450 178 A N 0.830 123.616 122.820 -0.056 0.000 1.883 178 A HA -0.094 4.226 4.320 0.001 0.000 0.217 178 A C 2.486 180.041 177.584 -0.049 0.000 1.186 178 A CA 2.425 54.427 52.037 -0.058 0.000 0.624 178 A CB -1.191 17.723 19.000 -0.144 0.000 0.822 178 A HN 0.422 nan 8.150 nan 0.000 0.444 179 A N -1.915 120.848 122.820 -0.094 0.000 1.930 179 A HA -0.114 4.206 4.320 0.001 0.000 0.217 179 A C 2.108 179.698 177.584 0.010 0.000 1.175 179 A CA 1.582 53.585 52.037 -0.057 0.000 0.627 179 A CB -0.815 18.133 19.000 -0.086 0.000 0.815 179 A HN 0.699 nan 8.150 nan 0.000 0.443 180 Y N 0.598 120.854 120.300 -0.074 0.000 2.384 180 Y HA -0.145 4.405 4.550 0.001 0.000 0.289 180 Y C 1.592 177.471 175.900 -0.036 0.000 1.152 180 Y CA 1.997 60.069 58.100 -0.047 0.000 1.258 180 Y CB -0.051 38.383 38.460 -0.043 0.000 0.979 180 Y HN 0.278 nan 8.280 nan 0.000 0.549 181 K N -1.069 119.342 120.400 0.017 0.000 2.397 181 K HA 0.303 4.624 4.320 0.001 0.000 0.202 181 K C 1.064 177.630 176.600 -0.057 0.000 1.022 181 K CA 0.517 56.783 56.287 -0.034 0.000 1.141 181 K CB 0.423 32.942 32.500 0.031 0.000 0.857 181 K HN 0.374 nan 8.250 nan 0.000 0.514 182 G N 1.060 109.819 108.800 -0.068 0.000 2.218 182 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 182 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 182 G C 0.300 175.172 174.900 -0.046 0.000 0.994 182 G CA -0.253 44.807 45.100 -0.067 0.000 0.637 182 G HN 0.377 nan 8.290 nan 0.000 0.505 183 C N 2.678 121.960 119.300 -0.029 0.000 2.523 183 C HA 0.466 4.927 4.460 0.001 0.000 0.406 183 C C 1.657 176.646 174.990 -0.002 0.000 1.449 183 C CA 1.026 60.040 59.018 -0.006 0.000 1.588 183 C CB -0.532 27.217 27.740 0.014 0.000 2.514 183 C HN 0.672 nan 8.230 nan 0.000 0.606 184 N N 3.301 122.018 118.700 0.029 0.000 2.181 184 N HA 0.158 4.898 4.740 0.001 0.000 0.207 184 N C -0.755 174.863 175.510 0.179 0.000 1.182 184 N CA 0.045 53.138 53.050 0.071 0.000 0.893 184 N CB 0.371 38.888 38.487 0.049 0.000 1.032 184 N HN 0.385 nan 8.380 nan 0.000 0.513 185 V N 1.819 121.822 119.914 0.147 0.000 2.398 185 V HA 0.259 4.380 4.120 0.001 0.000 0.282 185 V C -1.648 174.551 176.094 0.176 0.000 1.014 185 V CA -0.892 61.514 62.300 0.178 0.000 0.838 185 V CB 0.784 32.685 31.823 0.129 0.000 1.018 185 V HN 0.122 nan 8.190 nan 0.000 0.432 186 Y N 5.897 126.214 120.300 0.029 0.000 2.383 186 Y HA 0.634 5.185 4.550 0.001 0.000 0.344 186 Y C -0.034 175.845 175.900 -0.036 0.000 0.986 186 Y CA -1.190 56.897 58.100 -0.021 0.000 1.175 186 Y CB 0.972 39.417 38.460 -0.024 0.000 1.152 186 Y HN 0.548 nan 8.280 nan 0.000 0.511 187 I N 6.904 127.308 120.570 -0.277 0.000 2.353 187 I HA 0.437 4.608 4.170 0.001 0.000 0.293 187 I C -0.145 175.708 176.117 -0.441 0.000 0.992 187 I CA -0.659 60.474 61.300 -0.278 0.000 1.268 187 I CB 1.317 39.214 38.000 -0.171 0.000 1.387 187 I HN 0.434 nan 8.210 nan 0.000 0.478 188 R N 7.726 128.049 120.500 -0.295 0.000 2.371 188 R HA 0.529 4.869 4.340 0.001 0.000 0.312 188 R C -1.056 175.236 176.300 -0.014 0.000 0.980 188 R CA -0.615 55.357 56.100 -0.213 0.000 0.867 188 R CB 1.042 31.205 30.300 -0.228 0.000 1.163 188 R HN 0.750 nan 8.270 nan 0.000 0.492 189 I N 1.486 122.048 120.570 -0.012 0.000 2.336 189 I HA 0.536 4.707 4.170 0.001 0.000 0.292 189 I C -0.638 175.520 176.117 0.068 0.000 0.991 189 I CA -0.384 60.936 61.300 0.034 0.000 1.227 189 I CB 1.965 39.951 38.000 -0.022 0.000 1.366 189 I HN 0.486 nan 8.210 nan 0.000 0.466 190 S N 2.969 118.728 115.700 0.098 0.000 2.570 190 S HA 0.713 5.183 4.470 0.001 0.000 0.286 190 S C 0.422 175.031 174.600 0.014 0.000 1.099 190 S CA -0.341 57.907 58.200 0.081 0.000 0.913 190 S CB 1.621 64.918 63.200 0.161 0.000 1.085 190 S HN 0.855 nan 8.310 nan 0.000 0.480 191 G N 0.213 109.034 108.800 0.034 0.000 2.471 191 G HA2 0.233 4.193 3.960 0.001 0.000 0.211 191 G HA3 0.233 4.193 3.960 0.001 0.000 0.211 191 G C -0.251 174.557 174.900 -0.154 0.000 1.194 191 G CA -0.180 44.906 45.100 -0.022 0.000 0.816 191 G HN 0.823 nan 8.290 nan 0.000 0.545 192 Y N 0.428 120.701 120.300 -0.045 0.000 2.338 192 Y HA 0.558 5.108 4.550 -0.000 0.000 0.328 192 Y C 0.390 176.117 175.900 -0.289 0.000 0.965 192 Y CA -0.891 57.128 58.100 -0.136 0.000 1.208 192 Y CB 1.801 40.216 38.460 -0.075 0.000 1.132 192 Y HN 0.046 nan 8.280 nan 0.000 0.469 193 S N 1.199 116.772 115.700 -0.211 0.000 2.526 193 S HA 0.105 4.576 4.470 0.001 0.000 0.247 193 S C 0.005 174.558 174.600 -0.079 0.000 1.076 193 S CA -0.429 57.536 58.200 -0.391 0.000 1.105 193 S CB 0.004 62.571 63.200 -1.055 0.000 0.793 193 S HN 0.676 nan 8.310 nan 0.000 0.458 194 T N 1.841 116.445 114.554 0.083 0.000 2.867 194 T HA 0.301 4.651 4.350 0.001 0.000 0.282 194 T C 0.287 175.095 174.700 0.181 0.000 1.000 194 T CA -0.134 62.093 62.100 0.211 0.000 1.042 194 T CB 0.566 69.710 68.868 0.460 0.000 0.973 194 T HN 0.372 nan 8.240 nan 0.000 0.465 195 Q N 1.846 121.751 119.800 0.175 0.000 2.243 195 Q HA -0.140 4.201 4.340 0.001 0.000 0.208 195 Q C 0.717 176.809 176.000 0.153 0.000 0.722 195 Q CA 1.095 56.992 55.803 0.156 0.000 1.420 195 Q CB -2.155 26.684 28.738 0.169 0.000 1.787 195 Q HN 0.482 nan 8.270 nan 0.000 0.653 196 V N -0.224 119.774 119.914 0.140 0.000 3.346 196 V HA 0.065 4.185 4.120 0.001 0.000 0.309 196 V C 1.769 177.960 176.094 0.161 0.000 1.457 196 V CA 0.706 63.094 62.300 0.147 0.000 1.069 196 V CB 0.156 32.044 31.823 0.110 0.000 0.944 196 V HN 0.398 nan 8.190 nan 0.000 0.449 197 N N 1.329 120.109 118.700 0.133 0.000 2.049 197 N HA -0.251 4.490 4.740 0.001 0.000 0.198 197 N C 1.439 177.061 175.510 0.186 0.000 1.030 197 N CA 2.543 55.677 53.050 0.140 0.000 0.870 197 N CB 0.080 38.626 38.487 0.098 0.000 1.045 197 N HN 0.476 nan 8.380 nan 0.000 0.434 198 D N -0.528 119.957 120.400 0.142 0.000 2.123 198 D HA -0.102 4.538 4.640 0.001 0.000 0.200 198 D C 1.877 178.258 176.300 0.134 0.000 0.976 198 D CA 0.964 55.036 54.000 0.120 0.000 0.831 198 D CB -0.304 40.547 40.800 0.085 0.000 0.974 198 D HN 0.441 nan 8.370 nan 0.000 0.469 199 Q N -0.558 119.334 119.800 0.153 0.000 2.230 199 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 199 Q C 1.697 177.801 176.000 0.173 0.000 0.963 199 Q CA 0.525 56.413 55.803 0.143 0.000 0.866 199 Q CB -0.268 28.557 28.738 0.146 0.000 0.931 199 Q HN 0.383 nan 8.270 nan 0.000 0.452 200 W N 0.446 121.764 121.300 0.031 0.000 2.381 200 W HA -0.048 4.614 4.660 0.002 0.000 0.301 200 W C 1.399 177.930 176.519 0.020 0.000 1.205 200 W CA 1.122 58.479 57.345 0.020 0.000 1.285 200 W CB -0.063 29.409 29.460 0.021 0.000 1.133 200 W HN 0.064 nan 8.180 nan 0.000 0.521 201 I N -0.170 120.507 120.570 0.177 0.000 2.252 201 I HA -0.278 3.893 4.170 0.001 0.000 0.245 201 I C 2.314 178.407 176.117 -0.041 0.000 1.102 201 I CA 1.024 62.346 61.300 0.038 0.000 1.385 201 I CB -0.792 37.270 38.000 0.103 0.000 1.064 201 I HN -0.007 nan 8.210 nan 0.000 0.414 202 L N 0.647 121.870 121.223 0.000 0.000 2.046 202 L HA -0.192 4.148 4.340 0.001 0.000 0.208 202 L C 2.672 179.520 176.870 -0.038 0.000 1.077 202 L CA 2.517 57.350 54.840 -0.011 0.000 0.747 202 L CB -0.945 41.127 42.059 0.022 0.000 0.896 202 L HN 0.413 nan 8.230 nan 0.000 0.432 203 T N -3.641 110.883 114.554 -0.050 0.000 2.904 203 T HA -0.071 4.280 4.350 0.001 0.000 0.267 203 T C 1.775 176.412 174.700 -0.105 0.000 1.059 203 T CA 1.009 63.076 62.100 -0.055 0.000 1.137 203 T CB -0.612 68.231 68.868 -0.041 0.000 0.879 203 T HN 0.293 nan 8.240 nan 0.000 0.467 204 N N 1.494 120.062 118.700 -0.221 0.000 2.223 204 N HA 0.026 4.766 4.740 0.001 0.000 0.185 204 N C 2.067 177.505 175.510 -0.120 0.000 1.016 204 N CA 0.872 53.776 53.050 -0.243 0.000 0.863 204 N CB -0.276 37.939 38.487 -0.454 0.000 0.983 204 N HN 0.518 nan 8.380 nan 0.000 0.429 205 R N 0.317 120.756 120.500 -0.101 0.000 2.062 205 R HA 0.000 4.341 4.340 0.001 0.000 0.229 205 R C 2.413 178.692 176.300 -0.035 0.000 1.128 205 R CA 1.477 57.539 56.100 -0.063 0.000 0.960 205 R CB -0.278 29.981 30.300 -0.069 0.000 0.855 205 R HN 0.327 nan 8.270 nan 0.000 0.432 206 S N 0.984 116.649 115.700 -0.058 0.000 2.383 206 S HA -0.086 4.385 4.470 0.001 0.000 0.227 206 S C 1.655 176.197 174.600 -0.097 0.000 1.026 206 S CA 1.018 59.138 58.200 -0.133 0.000 0.981 206 S CB -0.301 62.831 63.200 -0.112 0.000 0.818 206 S HN 0.212 nan 8.310 nan 0.000 0.472 207 N N 2.668 121.375 118.700 0.012 0.000 2.205 207 N HA 0.028 4.768 4.740 0.001 0.000 0.186 207 N C 1.870 177.394 175.510 0.024 0.000 1.015 207 N CA 1.482 54.562 53.050 0.050 0.000 0.862 207 N CB -0.860 37.688 38.487 0.101 0.000 0.986 207 N HN 0.659 nan 8.380 nan 0.000 0.429 208 A N 0.704 123.544 122.820 0.034 0.000 1.854 208 A HA -0.114 4.206 4.320 0.001 0.000 0.214 208 A C 2.118 179.743 177.584 0.068 0.000 1.192 208 A CA 0.972 53.035 52.037 0.044 0.000 0.611 208 A CB -1.121 17.898 19.000 0.031 0.000 0.832 208 A HN 0.585 nan 8.150 nan 0.000 0.442 209 W N 0.295 121.535 121.300 -0.101 0.000 2.358 209 W HA -0.201 4.460 4.660 0.001 0.000 0.303 209 W C 1.913 178.432 176.519 -0.000 0.000 1.208 209 W CA 1.924 59.223 57.345 -0.076 0.000 1.274 209 W CB -0.550 28.830 29.460 -0.134 0.000 1.138 209 W HN 0.521 nan 8.180 nan 0.000 0.515 210 H N 0.473 119.408 119.070 -0.224 0.000 2.426 210 H HA -0.116 4.440 4.556 0.001 0.000 0.298 210 H C 1.365 176.506 175.328 -0.313 0.000 1.107 210 H CA 1.613 57.469 56.048 -0.319 0.000 1.298 210 H CB -0.450 29.248 29.762 -0.107 0.000 1.377 210 H HN 0.287 nan 8.280 nan 0.000 0.519 211 N N -0.234 118.398 118.700 -0.113 0.000 2.171 211 N HA 0.071 4.812 4.740 0.001 0.000 0.212 211 N C 0.175 175.598 175.510 -0.146 0.000 1.184 211 N CA -0.040 52.939 53.050 -0.118 0.000 0.888 211 N CB 1.403 39.826 38.487 -0.107 0.000 1.038 211 N HN 0.157 nan 8.380 nan 0.000 0.517 212 L N 1.040 122.157 121.223 -0.177 0.000 3.677 212 L HA -0.224 4.117 4.340 0.001 0.000 0.464 212 L C -0.148 176.654 176.870 -0.113 0.000 1.278 212 L CA 0.545 55.287 54.840 -0.164 0.000 0.806 212 L CB -1.662 40.205 42.059 -0.319 0.000 1.610 212 L HN 0.316 nan 8.230 nan 0.000 0.867 213 M N -2.800 116.786 119.600 -0.023 0.000 2.631 213 M HA 0.599 5.079 4.480 0.001 0.000 0.288 213 M C -0.594 175.751 176.300 0.076 0.000 1.260 213 M CA -1.004 54.315 55.300 0.033 0.000 0.842 213 M CB 1.696 34.311 32.600 0.024 0.000 1.743 213 M HN -0.077 nan 8.290 nan 0.000 0.461 214 Y N 0.758 121.129 120.300 0.117 0.000 2.379 214 Y HA 0.453 5.004 4.550 0.001 0.000 0.337 214 Y C 0.703 176.652 175.900 0.081 0.000 1.238 214 Y CA 0.501 58.659 58.100 0.096 0.000 1.405 214 Y CB 1.071 39.569 38.460 0.064 0.000 1.310 214 Y HN 0.699 nan 8.280 nan 0.000 0.569 215 T N -0.621 114.053 114.554 0.200 0.000 2.841 215 T HA 0.665 5.016 4.350 0.001 0.000 0.285 215 T C -1.232 173.494 174.700 0.043 0.000 0.991 215 T CA -0.878 61.291 62.100 0.116 0.000 0.966 215 T CB 0.872 69.773 68.868 0.056 0.000 0.962 215 T HN 0.310 nan 8.240 nan 0.000 0.438 216 V N 3.285 123.197 119.914 -0.003 0.000 2.350 216 V HA 0.626 4.746 4.120 0.001 0.000 0.285 216 V C -0.271 175.777 176.094 -0.077 0.000 1.014 216 V CA -0.616 61.660 62.300 -0.041 0.000 0.831 216 V CB 1.240 33.039 31.823 -0.041 0.000 1.000 216 V HN 1.108 nan 8.190 nan 0.000 0.433 217 S N 3.572 119.229 115.700 -0.071 0.000 2.521 217 S HA 0.804 5.274 4.470 0.001 0.000 0.295 217 S C -0.820 173.928 174.600 0.246 0.000 1.098 217 S CA -0.688 57.495 58.200 -0.029 0.000 0.999 217 S CB 2.332 65.309 63.200 -0.371 0.000 1.034 217 S HN 0.558 nan 8.310 nan 0.000 0.483 218 V N 2.628 122.757 119.914 0.359 0.000 2.808 218 V HA 0.610 4.730 4.120 0.001 0.000 0.308 218 V C -1.353 174.872 176.094 0.218 0.000 1.099 218 V CA -0.661 61.832 62.300 0.322 0.000 0.920 218 V CB 2.277 34.164 31.823 0.107 0.000 1.014 218 V HN 0.940 nan 8.190 nan 0.000 0.425 219 N N 3.779 122.465 118.700 -0.022 0.000 2.384 219 N HA 0.604 5.344 4.740 0.001 0.000 0.301 219 N C -0.909 174.562 175.510 -0.065 0.000 1.133 219 N CA -0.652 52.288 53.050 -0.183 0.000 0.853 219 N CB 1.487 39.610 38.487 -0.605 0.000 1.241 219 N HN 0.637 nan 8.380 nan 0.000 0.502 220 L N 2.301 123.514 121.223 -0.018 0.000 2.559 220 L HA 0.109 4.450 4.340 0.001 0.000 0.282 220 L C 0.934 177.812 176.870 0.012 0.000 1.232 220 L CA 0.695 55.556 54.840 0.034 0.000 0.885 220 L CB 0.378 42.468 42.059 0.053 0.000 1.131 220 L HN 0.860 nan 8.230 nan 0.000 0.498 221 A N 3.552 126.362 122.820 -0.015 0.000 2.035 221 A HA 0.461 4.782 4.320 0.001 0.000 0.208 221 A C 0.976 178.547 177.584 -0.021 0.000 1.206 221 A CA 0.676 52.696 52.037 -0.028 0.000 0.773 221 A CB -0.456 18.490 19.000 -0.090 0.000 0.878 221 A HN 0.738 nan 8.150 nan 0.000 0.469 229 Y N -0.037 120.236 120.300 -0.045 0.000 2.535 229 Y HA 0.493 5.045 4.550 0.004 0.000 0.341 229 Y C -0.666 174.965 175.900 -0.447 0.000 1.041 229 Y CA -0.606 57.386 58.100 -0.179 0.000 1.307 229 Y CB 0.302 38.658 38.460 -0.175 0.000 1.095 229 Y HN -0.016 nan 8.280 nan 0.000 0.534 230 F N 0.334 120.341 119.950 0.096 0.000 2.875 230 F HA 0.524 5.052 4.527 0.003 0.000 0.334 230 F C 0.744 176.525 175.800 -0.031 0.000 1.228 230 F CA -0.632 57.399 58.000 0.052 0.000 1.094 230 F CB 1.070 40.103 39.000 0.054 0.000 1.239 230 F HN 0.472 nan 8.300 nan 0.000 0.509 231 G N -0.409 108.436 108.800 0.075 0.000 2.788 231 G HA2 0.766 4.727 3.960 0.001 0.000 0.293 231 G HA3 0.766 4.727 3.960 0.001 0.000 0.293 231 G C -1.478 173.374 174.900 -0.080 0.000 1.392 231 G CA -0.448 44.609 45.100 -0.072 0.000 0.810 231 G HN -0.003 nan 8.290 nan 0.000 0.508 232 E N -2.311 117.792 120.200 -0.163 0.000 2.429 232 E HA 0.548 4.899 4.350 0.001 0.000 0.280 232 E C -1.018 175.649 176.600 0.112 0.000 1.068 232 E CA -0.856 55.544 56.400 -0.001 0.000 0.837 232 E CB 2.504 32.247 29.700 0.072 0.000 1.357 232 E HN 0.874 nan 8.360 nan 0.000 0.455 233 G N 0.831 109.781 108.800 0.249 0.000 2.687 233 G HA2 0.543 4.503 3.960 0.001 0.000 0.301 233 G HA3 0.543 4.503 3.960 0.001 0.000 0.301 233 G C -1.652 173.389 174.900 0.235 0.000 1.416 233 G CA -0.232 45.035 45.100 0.278 0.000 1.005 233 G HN 0.223 nan 8.290 nan 0.000 0.509 234 Q N 1.750 121.657 119.800 0.179 0.000 2.268 234 Q HA 0.548 4.888 4.340 0.001 0.000 0.266 234 Q C -1.558 174.433 176.000 -0.016 0.000 1.006 234 Q CA -0.680 55.155 55.803 0.054 0.000 0.824 234 Q CB 2.164 30.890 28.738 -0.020 0.000 1.306 234 Q HN 0.535 nan 8.270 nan 0.000 0.424 235 I N 3.250 123.816 120.570 -0.008 0.000 2.389 235 I HA 0.446 4.616 4.170 0.001 0.000 0.288 235 I C -0.754 175.368 176.117 0.008 0.000 0.999 235 I CA -0.739 60.558 61.300 -0.004 0.000 1.129 235 I CB 1.514 39.505 38.000 -0.015 0.000 1.288 235 I HN 0.607 nan 8.210 nan 0.000 0.444 236 C N 4.715 124.028 119.300 0.020 0.000 2.382 236 C HA 0.411 4.872 4.460 0.001 0.000 0.327 236 C C 0.578 175.558 174.990 -0.016 0.000 1.250 236 C CA -0.736 58.276 59.018 -0.009 0.000 1.707 236 C CB 1.006 28.723 27.740 -0.039 0.000 2.272 236 C HN 0.694 nan 8.230 nan 0.000 0.506 237 N N 0.658 119.280 118.700 -0.129 0.000 2.371 237 N HA 0.143 4.883 4.740 0.001 0.000 0.243 237 N C 0.717 175.953 175.510 -0.456 0.000 1.287 237 N CA -0.519 52.294 53.050 -0.395 0.000 0.911 237 N CB 0.236 38.475 38.487 -0.412 0.000 1.142 237 N HN 0.609 nan 8.380 nan 0.000 0.451 238 F N -0.716 118.901 119.950 -0.554 0.000 2.641 238 F HA 0.109 4.637 4.527 0.001 0.000 0.298 238 F C 1.210 176.967 175.800 -0.072 0.000 1.146 238 F CA 0.165 57.946 58.000 -0.364 0.000 1.464 238 F CB -0.411 38.311 39.000 -0.464 0.000 1.101 238 F HN 0.404 nan 8.300 nan 0.000 0.585 239 D N -0.573 119.690 120.400 -0.228 0.000 2.340 239 D HA 0.206 4.846 4.640 0.001 0.000 0.217 239 D C 1.794 178.186 176.300 0.154 0.000 1.081 239 D CA 0.369 54.498 54.000 0.216 0.000 0.842 239 D CB -0.053 40.791 40.800 0.073 0.000 0.934 239 D HN 0.406 nan 8.370 nan 0.000 0.511 240 G N -0.115 108.716 108.800 0.052 0.000 2.157 240 G HA2 -0.248 3.712 3.960 0.001 0.000 0.248 240 G HA3 -0.248 3.712 3.960 0.001 0.000 0.248 240 G C 0.267 175.116 174.900 -0.085 0.000 0.979 240 G CA 0.286 45.392 45.100 0.010 0.000 0.650 240 G HN 0.428 nan 8.290 nan 0.000 0.529 241 T N 2.352 116.833 114.554 -0.122 0.000 2.794 241 T HA 0.484 4.835 4.350 0.001 0.000 0.296 241 T C 0.660 175.309 174.700 -0.085 0.000 0.949 241 T CA 0.503 62.533 62.100 -0.115 0.000 1.101 241 T CB 1.245 70.034 68.868 -0.131 0.000 0.905 241 T HN 0.250 nan 8.240 nan 0.000 0.516 242 T N 4.822 119.338 114.554 -0.063 0.000 2.817 242 T HA 0.157 4.507 4.350 0.001 0.000 0.295 242 T C 1.409 176.094 174.700 -0.025 0.000 0.958 242 T CA -0.216 61.861 62.100 -0.039 0.000 1.157 242 T CB 0.272 69.124 68.868 -0.027 0.000 0.898 242 T HN 0.419 nan 8.240 nan 0.000 0.536 243 L N 3.353 124.569 121.223 -0.011 0.000 2.286 243 L HA 0.250 4.590 4.340 0.001 0.000 0.203 243 L C 0.254 177.131 176.870 0.011 0.000 1.068 243 L CA 0.291 55.133 54.840 0.003 0.000 0.811 243 L CB 0.307 42.379 42.059 0.021 0.000 0.989 243 L HN 0.385 nan 8.230 nan 0.000 0.467 244 V N -0.468 119.453 119.914 0.012 0.000 2.760 244 V HA 0.481 4.602 4.120 0.001 0.000 0.309 244 V C -1.183 174.936 176.094 0.041 0.000 1.077 244 V CA -0.610 61.704 62.300 0.024 0.000 0.910 244 V CB 1.921 33.749 31.823 0.008 0.000 1.008 244 V HN 0.068 nan 8.190 nan 0.000 0.424 245 Q N 1.952 121.793 119.800 0.068 0.000 2.274 245 Q HA 0.683 5.024 4.340 0.001 0.000 0.268 245 Q C -0.192 175.898 176.000 0.149 0.000 1.015 245 Q CA 0.056 55.915 55.803 0.093 0.000 0.775 245 Q CB 1.943 30.720 28.738 0.065 0.000 1.256 245 Q HN 1.022 nan 8.270 nan 0.000 0.442 246 G N 2.268 111.167 108.800 0.166 0.000 2.562 246 G HA2 0.327 4.287 3.960 0.001 0.000 0.275 246 G HA3 0.327 4.287 3.960 0.001 0.000 0.275 246 G C -0.372 174.684 174.900 0.261 0.000 1.196 246 G CA -0.192 45.041 45.100 0.223 0.000 0.908 246 G HN 0.730 nan 8.290 nan 0.000 0.524 247 H N -0.516 118.599 119.070 0.074 0.000 3.188 247 H HA 0.303 4.859 4.556 -0.000 0.000 0.204 247 H C 0.702 176.071 175.328 0.069 0.000 1.565 247 H CA -0.674 55.416 56.048 0.070 0.000 1.695 247 H CB 1.059 30.860 29.762 0.064 0.000 1.392 247 H HN 0.280 nan 8.280 nan 0.000 0.965 248 R N 0.916 121.548 120.500 0.219 0.000 2.466 248 R HA 0.178 4.518 4.340 0.001 0.000 0.279 248 R C -0.378 176.038 176.300 0.193 0.000 0.976 248 R CA -0.173 56.018 56.100 0.151 0.000 1.081 248 R CB 0.046 30.413 30.300 0.112 0.000 1.215 248 R HN 0.378 nan 8.270 nan 0.000 0.546 249 N N 2.590 121.403 118.700 0.189 0.000 2.518 249 N HA 0.209 4.950 4.740 0.001 0.000 0.283 249 N C -2.571 172.957 175.510 0.031 0.000 1.119 249 N CA -1.536 51.616 53.050 0.170 0.000 0.983 249 N CB 1.268 39.856 38.487 0.168 0.000 1.139 249 N HN -0.158 nan 8.380 nan 0.000 0.465 250 P HA -0.010 nan 4.420 nan 0.000 0.269 250 P C -0.322 176.961 177.300 -0.028 0.000 1.209 250 P CA 0.220 63.169 63.100 -0.251 0.000 0.776 250 P CB 0.237 31.650 31.700 -0.478 0.000 0.876 251 W N -1.532 119.747 121.300 -0.035 0.000 2.062 251 W HA -0.202 4.458 4.660 -0.001 0.000 0.257 251 W C 0.228 176.769 176.519 0.038 0.000 1.024 251 W CA 0.058 57.409 57.345 0.010 0.000 0.471 251 W CB -1.850 27.604 29.460 -0.010 0.000 2.039 251 W HN 0.411 nan 8.180 nan 0.000 1.321 252 E N 1.204 121.533 120.200 0.216 0.000 2.415 252 E HA 0.084 4.434 4.350 0.001 0.000 0.263 252 E C 0.423 177.110 176.600 0.146 0.000 0.995 252 E CA 0.072 56.569 56.400 0.162 0.000 0.915 252 E CB 0.409 30.183 29.700 0.123 0.000 0.951 252 E HN -0.063 nan 8.360 nan 0.000 0.449 253 I N 4.302 124.950 120.570 0.130 0.000 2.359 253 I HA 0.151 4.322 4.170 0.001 0.000 0.284 253 I C -0.105 176.021 176.117 0.015 0.000 1.018 253 I CA -0.617 60.727 61.300 0.074 0.000 1.173 253 I CB 0.879 38.944 38.000 0.108 0.000 1.326 253 I HN 0.173 nan 8.210 nan 0.000 0.462 254 V N 6.628 126.535 119.914 -0.011 0.000 2.408 254 V HA 0.358 4.478 4.120 0.001 0.000 0.267 254 V C 0.735 176.762 176.094 -0.112 0.000 1.047 254 V CA -0.074 62.210 62.300 -0.027 0.000 0.937 254 V CB 1.081 32.914 31.823 0.017 0.000 0.999 254 V HN 0.918 nan 8.190 nan 0.000 0.472 255 T N 1.894 116.360 114.554 -0.147 0.000 2.907 255 T HA 0.931 5.282 4.350 0.001 0.000 0.292 255 T C -0.238 174.359 174.700 -0.171 0.000 1.043 255 T CA -0.302 61.656 62.100 -0.236 0.000 1.003 255 T CB 2.270 70.864 68.868 -0.457 0.000 1.084 255 T HN 1.092 nan 8.240 nan 0.000 0.483 256 G N 0.355 109.030 108.800 -0.208 0.000 2.547 256 G HA2 0.482 4.442 3.960 0.001 0.000 0.291 256 G HA3 0.482 4.442 3.960 0.001 0.000 0.291 256 G C -1.861 172.851 174.900 -0.313 0.000 1.471 256 G CA -0.859 44.125 45.100 -0.194 0.000 0.798 256 G HN 0.829 nan 8.290 nan 0.000 0.504 257 E N 0.136 120.137 120.200 -0.332 0.000 2.229 257 E HA 0.499 4.849 4.350 0.001 0.000 0.283 257 E C 0.067 176.138 176.600 -0.881 0.000 1.030 257 E CA -0.456 55.595 56.400 -0.580 0.000 0.836 257 E CB 0.702 30.112 29.700 -0.484 0.000 1.068 257 E HN 0.273 nan 8.360 nan 0.000 0.401 258 I N 5.351 125.209 120.570 -1.186 0.000 2.377 258 I HA 0.180 4.350 4.170 0.001 0.000 0.293 258 I C -0.746 174.672 176.117 -1.164 0.000 0.987 258 I CA -0.735 59.762 61.300 -1.338 0.000 1.185 258 I CB 0.785 37.807 38.000 -1.629 0.000 1.341 258 I HN 0.564 nan 8.210 nan 0.000 0.455 259 Y N 6.589 126.616 120.300 -0.455 0.000 2.919 259 Y HA 0.344 4.895 4.550 0.001 0.000 0.341 259 Y C -1.749 174.184 175.900 0.055 0.000 1.045 259 Y CA -2.185 55.866 58.100 -0.081 0.000 1.218 259 Y CB 0.502 39.022 38.460 0.099 0.000 1.137 259 Y HN 0.424 nan 8.280 nan 0.000 0.577 260 P HA -0.187 nan 4.420 nan 0.000 0.220 260 P C 1.667 179.026 177.300 0.098 0.000 1.148 260 P CA 1.163 64.344 63.100 0.135 0.000 0.803 260 P CB 0.522 32.279 31.700 0.094 0.000 0.782 261 K N -0.024 120.428 120.400 0.087 0.000 2.152 261 K HA -0.072 4.249 4.320 0.001 0.000 0.206 261 K C 1.916 178.487 176.600 -0.048 0.000 1.048 261 K CA 1.612 57.910 56.287 0.020 0.000 0.933 261 K CB -0.939 31.586 32.500 0.042 0.000 0.721 261 K HN 0.077 nan 8.250 nan 0.000 0.447 262 M N -0.733 118.863 119.600 -0.006 0.000 2.254 262 M HA -0.001 4.480 4.480 0.001 0.000 0.265 262 M C 2.117 177.979 176.300 -0.729 0.000 1.066 262 M CA 1.316 56.519 55.300 -0.162 0.000 1.123 262 M CB -0.151 32.525 32.600 0.127 0.000 1.388 262 M HN 0.238 nan 8.290 nan 0.000 0.425 263 A N 0.586 123.012 122.820 -0.657 0.000 1.898 263 A HA -0.153 4.168 4.320 0.001 0.000 0.216 263 A C 1.681 178.927 177.584 -0.564 0.000 1.181 263 A CA 1.765 53.266 52.037 -0.893 0.000 0.620 263 A CB -0.570 18.254 19.000 -0.293 0.000 0.819 263 A HN 0.331 nan 8.150 nan 0.000 0.442 264 D N 0.398 120.610 120.400 -0.313 0.000 2.104 264 D HA -0.142 4.499 4.640 0.001 0.000 0.194 264 D C 1.655 177.797 176.300 -0.262 0.000 0.994 264 D CA 1.308 55.169 54.000 -0.231 0.000 0.830 264 D CB -0.434 40.286 40.800 -0.134 0.000 0.959 264 D HN 0.326 nan 8.370 nan 0.000 0.452 265 N N 0.620 119.161 118.700 -0.264 0.000 2.104 265 N HA -0.116 4.625 4.740 0.001 0.000 0.190 265 N C 1.705 177.046 175.510 -0.283 0.000 1.024 265 N CA 1.335 54.259 53.050 -0.210 0.000 0.853 265 N CB -0.414 37.990 38.487 -0.138 0.000 1.008 265 N HN 0.149 nan 8.380 nan 0.000 0.424 266 A N 1.188 123.673 122.820 -0.558 0.000 1.902 266 A HA -0.101 4.219 4.320 0.001 0.000 0.217 266 A C 2.242 179.414 177.584 -0.688 0.000 1.181 266 A CA 1.225 52.679 52.037 -0.973 0.000 0.623 266 A CB -0.396 17.690 19.000 -1.522 0.000 0.818 266 A HN 0.247 nan 8.150 nan 0.000 0.443 267 R N -0.725 119.485 120.500 -0.482 0.000 2.115 267 R HA 0.033 4.373 4.340 0.001 0.000 0.230 267 R C 1.865 178.050 176.300 -0.191 0.000 1.111 267 R CA 1.286 57.215 56.100 -0.286 0.000 0.976 267 R CB -0.338 29.818 30.300 -0.239 0.000 0.870 267 R HN 0.515 nan 8.270 nan 0.000 0.445 268 L N -0.773 120.343 121.223 -0.179 0.000 2.162 268 L HA 0.006 4.346 4.340 0.001 0.000 0.205 268 L C 1.853 178.676 176.870 -0.079 0.000 1.086 268 L CA 0.891 55.651 54.840 -0.133 0.000 0.778 268 L CB 0.052 42.042 42.059 -0.115 0.000 0.928 268 L HN 0.071 nan 8.230 nan 0.000 0.446 269 S N -2.156 113.538 115.700 -0.011 0.000 2.483 269 S HA 0.043 4.514 4.470 0.001 0.000 0.221 269 S C 0.069 174.820 174.600 0.250 0.000 1.030 269 S CA -0.250 58.013 58.200 0.105 0.000 0.925 269 S CB 0.035 63.327 63.200 0.153 0.000 0.795 269 S HN 0.193 nan 8.310 nan 0.000 0.511 270 W N 2.101 123.377 121.300 -0.041 0.000 2.218 270 W HA 0.589 5.249 4.660 0.001 0.000 0.326 270 W C 1.280 177.800 176.519 0.002 0.000 1.276 270 W CA -0.841 56.506 57.345 0.002 0.000 1.210 270 W CB 0.099 29.577 29.460 0.030 0.000 1.143 270 W HN 0.182 nan 8.180 nan 0.000 0.563 271 G N 1.350 110.268 108.800 0.196 0.000 2.764 271 G HA2 -0.040 3.920 3.960 0.001 0.000 0.218 271 G HA3 -0.040 3.920 3.960 0.001 0.000 0.218 271 G C 1.232 176.245 174.900 0.189 0.000 1.304 271 G CA -0.087 45.118 45.100 0.174 0.000 0.847 271 G HN 0.420 nan 8.290 nan 0.000 0.610 272 L N 0.716 121.995 121.223 0.094 0.000 2.021 272 L HA -0.117 4.223 4.340 0.001 0.000 0.215 272 L C 2.327 179.285 176.870 0.146 0.000 1.074 272 L CA 1.657 56.544 54.840 0.078 0.000 0.760 272 L CB -0.256 41.800 42.059 -0.005 0.000 0.889 272 L HN 0.268 nan 8.230 nan 0.000 0.433 273 E N -1.474 118.844 120.200 0.196 0.000 2.465 273 E HA 0.031 4.382 4.350 0.001 0.000 0.195 273 E C 0.267 177.079 176.600 0.354 0.000 1.028 273 E CA -0.149 56.460 56.400 0.348 0.000 0.899 273 E CB -0.132 29.874 29.700 0.511 0.000 1.032 273 E HN 0.136 nan 8.360 nan 0.000 0.468 274 N N 1.533 120.435 118.700 0.336 0.000 2.971 274 N HA 0.058 4.798 4.740 0.001 0.000 0.294 274 N C -0.203 175.415 175.510 0.179 0.000 1.210 274 N CA 0.099 53.296 53.050 0.245 0.000 1.157 274 N CB -0.266 38.371 38.487 0.251 0.000 1.450 274 N HN 0.273 nan 8.380 nan 0.000 0.527 275 N N 1.018 119.746 118.700 0.046 0.000 2.244 275 N HA -0.086 4.654 4.740 0.001 0.000 0.183 275 N C 1.770 177.304 175.510 0.039 0.000 1.016 275 N CA 0.509 53.574 53.050 0.025 0.000 0.866 275 N CB 0.337 38.772 38.487 -0.086 0.000 0.980 275 N HN 0.444 nan 8.380 nan 0.000 0.430 276 I N 0.023 120.604 120.570 0.018 0.000 2.361 276 I HA -0.288 3.882 4.170 0.001 0.000 0.251 276 I C 1.906 178.114 176.117 0.152 0.000 1.133 276 I CA 1.151 62.480 61.300 0.048 0.000 1.413 276 I CB 0.035 38.040 38.000 0.009 0.000 1.073 276 I HN 0.195 nan 8.210 nan 0.000 0.424 277 Y N 1.675 122.022 120.300 0.079 0.000 2.243 277 Y HA -0.152 4.399 4.550 0.001 0.000 0.293 277 Y C 2.291 178.344 175.900 0.254 0.000 1.124 277 Y CA 1.438 59.631 58.100 0.155 0.000 1.159 277 Y CB -0.381 38.133 38.460 0.090 0.000 1.008 277 Y HN 0.196 nan 8.280 nan 0.000 0.527 278 N N 0.762 119.596 118.700 0.224 0.000 2.192 278 N HA -0.201 4.539 4.740 0.001 0.000 0.188 278 N C 1.872 177.408 175.510 0.043 0.000 1.013 278 N CA 1.431 54.574 53.050 0.155 0.000 0.863 278 N CB -0.685 37.901 38.487 0.165 0.000 0.990 278 N HN 0.413 nan 8.380 nan 0.000 0.430 279 L N 0.765 122.002 121.223 0.022 0.000 2.081 279 L HA -0.053 4.287 4.340 0.001 0.000 0.212 279 L C 1.790 178.615 176.870 -0.075 0.000 1.080 279 L CA 1.840 56.667 54.840 -0.022 0.000 0.754 279 L CB -0.838 41.206 42.059 -0.025 0.000 0.893 279 L HN 0.159 nan 8.230 nan 0.000 0.433 280 G N -3.288 105.435 108.800 -0.129 0.000 3.126 280 G HA2 0.026 3.986 3.960 0.001 0.000 0.224 280 G HA3 0.026 3.986 3.960 0.001 0.000 0.224 280 G C -0.334 174.201 174.900 -0.610 0.000 1.142 280 G CA 0.065 44.978 45.100 -0.313 0.000 0.759 280 G HN 0.606 nan 8.290 nan 0.000 0.550 281 H N -0.058 118.925 119.070 -0.145 0.000 2.712 281 H HA 0.303 4.859 4.556 0.001 0.000 0.226 281 H C -0.104 175.239 175.328 0.025 0.000 1.422 281 H CA -0.835 55.156 56.048 -0.095 0.000 1.270 281 H CB 0.242 29.802 29.762 -0.335 0.000 1.891 281 H HN 0.090 nan 8.280 nan 0.000 0.518 282 R N 0.471 120.990 120.500 0.032 0.000 2.522 282 R HA 0.313 4.654 4.340 0.001 0.000 0.284 282 R C 0.894 177.188 176.300 -0.010 0.000 1.032 282 R CA 0.612 56.714 56.100 0.005 0.000 1.049 282 R CB 0.321 30.606 30.300 -0.025 0.000 0.956 282 R HN 0.680 nan 8.270 nan 0.000 0.422 283 G N 2.889 111.639 108.800 -0.084 0.000 2.366 283 G HA2 -0.303 3.658 3.960 0.001 0.000 0.299 283 G HA3 -0.303 3.658 3.960 0.001 0.000 0.299 283 G C 0.300 175.156 174.900 -0.073 0.000 1.020 283 G CA 0.806 45.831 45.100 -0.124 0.000 1.026 283 G HN 0.906 nan 8.290 nan 0.000 0.512 284 Y N -2.294 118.036 120.300 0.050 0.000 2.571 284 Y HA 0.257 4.808 4.550 0.001 0.000 0.294 284 Y C 2.027 177.956 175.900 0.049 0.000 1.141 284 Y CA 0.777 58.913 58.100 0.060 0.000 1.308 284 Y CB -0.527 38.004 38.460 0.118 0.000 1.002 284 Y HN 0.180 nan 8.280 nan 0.000 0.551 285 V N 0.956 120.893 119.914 0.037 0.000 2.323 285 V HA -0.196 3.924 4.120 0.001 0.000 0.244 285 V C 2.756 178.879 176.094 0.049 0.000 1.041 285 V CA 1.753 64.098 62.300 0.075 0.000 1.025 285 V CB -1.213 30.594 31.823 -0.025 0.000 0.656 285 V HN 0.574 nan 8.190 nan 0.000 0.451 286 A N -0.423 122.401 122.820 0.007 0.000 1.897 286 A HA -0.079 4.241 4.320 0.001 0.000 0.215 286 A C 1.566 179.163 177.584 0.022 0.000 1.181 286 A CA 1.153 53.195 52.037 0.008 0.000 0.620 286 A CB -0.070 18.922 19.000 -0.012 0.000 0.821 286 A HN 0.446 nan 8.150 nan 0.000 0.443 287 K N 0.566 120.985 120.400 0.031 0.000 2.559 287 K HA 0.391 4.711 4.320 0.001 0.000 0.249 287 K C -3.136 173.504 176.600 0.067 0.000 0.958 287 K CA -2.483 53.821 56.287 0.029 0.000 0.901 287 K CB 1.443 33.940 32.500 -0.005 0.000 1.124 287 K HN -0.056 nan 8.250 nan 0.000 0.437 288 P HA -0.034 nan 4.420 nan 0.000 0.260 288 P C 0.483 177.840 177.300 0.095 0.000 1.172 288 P CA 1.227 64.386 63.100 0.099 0.000 0.760 288 P CB 0.664 32.405 31.700 0.067 0.000 0.773 289 G N 2.347 111.234 108.800 0.145 0.000 2.179 289 G HA2 -0.031 3.929 3.960 0.001 0.000 0.260 289 G HA3 -0.031 3.929 3.960 0.001 0.000 0.260 289 G C 0.595 175.613 174.900 0.197 0.000 0.977 289 G CA 0.301 45.520 45.100 0.198 0.000 0.641 289 G HN 1.022 nan 8.290 nan 0.000 0.533 290 G N -0.659 108.219 108.800 0.130 0.000 2.860 290 G HA2 0.227 4.187 3.960 0.001 0.000 0.553 290 G HA3 0.227 4.187 3.960 0.001 0.000 0.553 290 G C -0.336 174.434 174.900 -0.217 0.000 1.439 290 G CA 0.816 45.943 45.100 0.046 0.000 0.879 290 G HN 1.713 nan 8.290 nan 0.000 0.545 291 E N -0.225 119.880 120.200 -0.159 0.000 2.052 291 E HA 0.486 4.837 4.350 0.001 0.000 0.283 291 E C 1.275 177.761 176.600 -0.190 0.000 1.071 291 E CA 0.013 56.297 56.400 -0.194 0.000 0.851 291 E CB -0.090 29.554 29.700 -0.093 0.000 1.066 291 E HN 0.565 nan 8.360 nan 0.000 0.396 292 H N 1.985 121.002 119.070 -0.088 0.000 2.491 292 H HA -0.038 4.519 4.556 0.001 0.000 0.290 292 H C 0.035 175.287 175.328 -0.126 0.000 1.050 292 H CA 0.856 56.810 56.048 -0.157 0.000 1.309 292 H CB 0.300 29.982 29.762 -0.132 0.000 1.392 292 H HN 0.423 nan 8.280 nan 0.000 0.554 293 D N -0.022 120.381 120.400 0.005 0.000 2.316 293 D HA 0.210 4.850 4.640 0.001 0.000 0.245 293 D C 0.875 177.152 176.300 -0.038 0.000 1.171 293 D CA 0.084 54.072 54.000 -0.020 0.000 0.856 293 D CB 0.969 41.759 40.800 -0.016 0.000 1.090 293 D HN 0.269 nan 8.370 nan 0.000 0.476 294 A N 3.407 126.197 122.820 -0.049 0.000 2.015 294 A HA 0.213 4.534 4.320 0.001 0.000 0.219 294 A C 1.776 179.343 177.584 -0.028 0.000 1.163 294 A CA 0.905 52.914 52.037 -0.046 0.000 0.646 294 A CB -0.703 18.260 19.000 -0.062 0.000 0.806 294 A HN 1.102 nan 8.150 nan 0.000 0.448 295 G N -1.301 107.482 108.800 -0.028 0.000 2.225 295 G HA2 -0.181 3.780 3.960 0.001 0.000 0.264 295 G HA3 -0.181 3.780 3.960 0.001 0.000 0.264 295 G C -0.199 174.700 174.900 -0.001 0.000 1.060 295 G CA 0.348 45.440 45.100 -0.014 0.000 0.833 295 G HN 0.605 nan 8.290 nan 0.000 0.498 296 L N 0.609 121.824 121.223 -0.013 0.000 2.343 296 L HA 0.416 4.756 4.340 0.001 0.000 0.278 296 L C 1.848 178.712 176.870 -0.011 0.000 0.996 296 L CA -0.402 54.448 54.840 0.016 0.000 0.831 296 L CB 1.465 43.539 42.059 0.025 0.000 1.232 296 L HN 0.341 nan 8.230 nan 0.000 0.413 297 T N -1.139 113.438 114.554 0.038 0.000 2.788 297 T HA -0.274 4.077 4.350 0.001 0.000 0.268 297 T C 1.700 176.422 174.700 0.037 0.000 1.044 297 T CA 1.753 63.867 62.100 0.024 0.000 1.139 297 T CB -0.473 68.412 68.868 0.028 0.000 0.867 297 T HN 0.664 nan 8.240 nan 0.000 0.454 298 Y N 1.996 122.298 120.300 0.002 0.000 2.293 298 Y HA 0.083 4.633 4.550 0.001 0.000 0.291 298 Y C 2.060 178.018 175.900 0.097 0.000 1.137 298 Y CA 0.287 58.415 58.100 0.046 0.000 1.202 298 Y CB -0.569 37.941 38.460 0.084 0.000 0.990 298 Y HN 0.087 nan 8.280 nan 0.000 0.537 299 I N 1.328 121.476 120.570 -0.704 0.000 2.179 299 I HA -0.252 3.918 4.170 0.001 0.000 0.242 299 I C 2.169 178.142 176.117 -0.241 0.000 1.088 299 I CA 1.668 62.608 61.300 -0.600 0.000 1.357 299 I CB -1.070 36.642 38.000 -0.480 0.000 1.051 299 I HN 0.320 nan 8.210 nan 0.000 0.409 300 K N 0.498 120.809 120.400 -0.148 0.000 2.103 300 K HA -0.148 4.172 4.320 0.001 0.000 0.204 300 K C 1.699 178.280 176.600 -0.033 0.000 1.052 300 K CA 1.236 57.477 56.287 -0.076 0.000 0.945 300 K CB -0.067 32.400 32.500 -0.055 0.000 0.722 300 K HN 0.233 nan 8.250 nan 0.000 0.443 301 D N 0.663 121.061 120.400 -0.004 0.000 2.117 301 D HA -0.132 4.509 4.640 0.001 0.000 0.198 301 D C 1.675 178.026 176.300 0.085 0.000 0.982 301 D CA 0.750 54.774 54.000 0.040 0.000 0.828 301 D CB -0.111 40.718 40.800 0.048 0.000 0.967 301 D HN -0.014 nan 8.370 nan 0.000 0.464 302 L N 0.530 121.825 121.223 0.121 0.000 2.156 302 L HA 0.081 4.422 4.340 0.001 0.000 0.208 302 L C 1.971 178.863 176.870 0.037 0.000 1.095 302 L CA 1.183 56.104 54.840 0.134 0.000 0.770 302 L CB -0.623 41.531 42.059 0.157 0.000 0.914 302 L HN -0.033 nan 8.230 nan 0.000 0.439 303 A N -0.747 122.066 122.820 -0.011 0.000 1.969 303 A HA 0.048 4.369 4.320 0.001 0.000 0.218 303 A C 2.280 179.860 177.584 -0.007 0.000 1.169 303 A CA 1.297 53.319 52.037 -0.025 0.000 0.635 303 A CB -0.794 18.174 19.000 -0.053 0.000 0.810 303 A HN 0.476 nan 8.150 nan 0.000 0.445 304 A N -1.818 121.005 122.820 0.004 0.000 2.218 304 A HA 0.421 4.741 4.320 0.001 0.000 0.209 304 A C 1.694 179.291 177.584 0.022 0.000 1.168 304 A CA 1.142 53.184 52.037 0.008 0.000 0.804 304 A CB -0.771 18.232 19.000 0.005 0.000 0.834 304 A HN 1.854 nan 8.150 nan 0.000 0.482 305 G N 0.347 109.170 108.800 0.038 0.000 2.149 305 G HA2 -0.264 3.697 3.960 0.001 0.000 0.235 305 G HA3 -0.264 3.697 3.960 0.001 0.000 0.235 305 G C 0.277 175.214 174.900 0.063 0.000 1.018 305 G CA 0.552 45.682 45.100 0.049 0.000 0.728 305 G HN 0.983 nan 8.290 nan 0.000 0.508 306 K N -0.734 119.712 120.400 0.076 0.000 2.792 306 K HA 0.374 4.694 4.320 0.001 0.000 0.207 306 K C 0.206 176.857 176.600 0.085 0.000 1.103 306 K CA -1.029 55.295 56.287 0.061 0.000 1.048 306 K CB 0.559 33.074 32.500 0.024 0.000 0.777 306 K HN 0.237 nan 8.250 nan 0.000 0.468 307 Y N 3.164 123.473 120.300 0.015 0.000 2.745 307 Y HA -0.063 4.488 4.550 0.001 0.000 0.335 307 Y C -0.439 175.448 175.900 -0.021 0.000 1.212 307 Y CA 0.835 58.949 58.100 0.023 0.000 1.535 307 Y CB 0.420 38.918 38.460 0.063 0.000 1.220 307 Y HN 0.192 nan 8.280 nan 0.000 0.531 308 K N 7.795 127.982 120.400 -0.355 0.000 2.687 308 K HA 0.332 4.652 4.320 0.001 0.000 0.249 308 K C -1.734 174.577 176.600 -0.481 0.000 0.994 308 K CA -0.547 55.559 56.287 -0.302 0.000 0.913 308 K CB 0.624 33.025 32.500 -0.165 0.000 1.202 308 K HN 0.697 nan 8.250 nan 0.000 0.460 309 L N 5.419 126.288 121.223 -0.591 0.000 2.397 309 L HA 0.272 4.613 4.340 0.001 0.000 0.271 309 L C -1.509 174.940 176.870 -0.702 0.000 1.148 309 L CA -1.872 52.454 54.840 -0.857 0.000 0.825 309 L CB 0.742 42.022 42.059 -1.298 0.000 1.117 309 L HN 0.509 nan 8.230 nan 0.000 0.456 310 P HA -0.125 nan 4.420 nan 0.000 0.225 310 P C 0.513 177.802 177.300 -0.019 0.000 1.148 310 P CA 0.952 63.937 63.100 -0.193 0.000 0.779 310 P CB 0.008 31.694 31.700 -0.024 0.000 0.780 311 W N -1.457 119.860 121.300 0.029 0.000 3.127 311 W HA 0.411 5.072 4.660 0.001 0.000 0.344 311 W C 1.135 177.693 176.519 0.064 0.000 1.151 311 W CA -0.335 57.054 57.345 0.072 0.000 1.765 311 W CB -1.044 28.455 29.460 0.066 0.000 1.085 311 W HN -0.150 nan 8.180 nan 0.000 0.596 312 E N 1.347 121.475 120.200 -0.119 0.000 2.209 312 E HA -0.220 4.131 4.350 0.001 0.000 0.196 312 E C 0.972 177.578 176.600 0.009 0.000 0.993 312 E CA 1.721 58.089 56.400 -0.053 0.000 0.819 312 E CB -0.073 29.540 29.700 -0.144 0.000 0.745 312 E HN 0.262 nan 8.360 nan 0.000 0.477 313 D N -0.455 119.915 120.400 -0.049 0.000 2.224 313 D HA -0.089 4.552 4.640 0.001 0.000 0.205 313 D C 1.080 177.233 176.300 -0.246 0.000 0.965 313 D CA 0.961 54.855 54.000 -0.177 0.000 0.852 313 D CB 0.005 40.630 40.800 -0.292 0.000 0.947 313 D HN 0.284 nan 8.370 nan 0.000 0.494 314 H N -0.787 118.344 119.070 0.102 0.000 2.487 314 H HA 0.264 4.820 4.556 0.001 0.000 0.290 314 H C 0.380 175.772 175.328 0.108 0.000 1.081 314 H CA -0.132 55.973 56.048 0.094 0.000 1.116 314 H CB 0.084 29.902 29.762 0.094 0.000 1.560 314 H HN 0.132 nan 8.280 nan 0.000 0.548 315 M N 0.595 120.310 119.600 0.192 0.000 2.235 315 M HA 0.096 4.576 4.480 0.001 0.000 0.351 315 M C 1.294 177.658 176.300 0.107 0.000 1.178 315 M CA 0.137 55.541 55.300 0.173 0.000 1.143 315 M CB 1.727 34.442 32.600 0.193 0.000 1.530 315 M HN 0.033 nan 8.290 nan 0.000 0.461 316 K N 2.176 122.629 120.400 0.088 0.000 2.044 316 K HA 0.196 4.517 4.320 0.001 0.000 0.204 316 K C 0.129 176.754 176.600 0.042 0.000 1.045 316 K CA 0.991 57.310 56.287 0.054 0.000 0.951 316 K CB 0.218 32.740 32.500 0.038 0.000 0.738 316 K HN 0.546 nan 8.250 nan 0.000 0.443 317 I N 1.978 122.576 120.570 0.047 0.000 2.306 317 I HA 0.100 4.271 4.170 0.001 0.000 0.288 317 I C 0.394 176.541 176.117 0.050 0.000 1.036 317 I CA 0.082 61.405 61.300 0.037 0.000 1.221 317 I CB 1.061 39.077 38.000 0.027 0.000 1.385 317 I HN 0.047 nan 8.210 nan 0.000 0.472 318 K N 3.964 124.389 120.400 0.042 0.000 2.520 318 K HA 0.167 4.488 4.320 0.001 0.000 0.206 318 K C -0.898 175.722 176.600 0.033 0.000 1.122 318 K CA -0.151 56.162 56.287 0.044 0.000 1.045 318 K CB 0.672 33.197 32.500 0.042 0.000 0.932 318 K HN 0.737 nan 8.250 nan 0.000 0.571 319 D N -2.345 118.073 120.400 0.031 0.000 2.752 319 D HA 0.211 4.852 4.640 0.001 0.000 0.313 319 D C 0.331 176.667 176.300 0.059 0.000 1.225 319 D CA -0.798 53.220 54.000 0.031 0.000 0.976 319 D CB 0.444 41.252 40.800 0.014 0.000 1.443 319 D HN -0.131 nan 8.370 nan 0.000 0.515 320 G N -1.230 107.621 108.800 0.085 0.000 3.707 320 G HA2 0.219 4.179 3.960 0.001 0.000 0.286 320 G HA3 0.219 4.179 3.960 0.001 0.000 0.286 320 G C 0.815 175.841 174.900 0.210 0.000 1.112 320 G CA 0.279 45.503 45.100 0.206 0.000 0.861 320 G HN 0.459 nan 8.290 nan 0.000 0.534 321 S N 0.042 115.785 115.700 0.072 0.000 2.423 321 S HA -0.067 4.404 4.470 0.001 0.000 0.231 321 S C 2.171 176.746 174.600 -0.042 0.000 1.014 321 S CA 0.577 58.776 58.200 -0.001 0.000 0.965 321 S CB -0.183 63.000 63.200 -0.029 0.000 0.785 321 S HN 0.358 nan 8.310 nan 0.000 0.495 322 I N -0.260 120.280 120.570 -0.051 0.000 2.361 322 I HA -0.116 4.054 4.170 0.001 0.000 0.251 322 I C 1.034 176.939 176.117 -0.353 0.000 1.133 322 I CA 1.290 62.468 61.300 -0.204 0.000 1.413 322 I CB 0.005 37.857 38.000 -0.247 0.000 1.073 322 I HN 0.258 nan 8.210 nan 0.000 0.424 323 Y N 0.655 120.927 120.300 -0.047 0.000 2.524 323 Y HA 0.368 4.918 4.550 0.000 0.000 0.266 323 Y C 1.521 177.220 175.900 -0.335 0.000 1.180 323 Y CA 0.323 58.355 58.100 -0.113 0.000 1.244 323 Y CB 0.558 39.041 38.460 0.038 0.000 1.125 323 Y HN 0.283 nan 8.280 nan 0.000 0.524 324 G N -1.111 107.588 108.800 -0.169 0.000 2.175 324 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 324 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 324 G C -0.266 174.456 174.900 -0.297 0.000 0.982 324 G CA -0.475 44.472 45.100 -0.254 0.000 0.641 324 G HN 0.269 nan 8.290 nan 0.000 0.527 325 Y N 2.068 122.331 120.300 -0.062 0.000 2.319 325 Y HA 0.470 5.020 4.550 0.001 0.000 0.328 325 Y C -1.181 174.514 175.900 -0.343 0.000 1.133 325 Y CA -1.997 55.974 58.100 -0.215 0.000 1.265 325 Y CB 0.584 38.966 38.460 -0.130 0.000 1.218 325 Y HN 0.020 nan 8.280 nan 0.000 0.508 326 P HA 0.002 nan 4.420 nan 0.000 0.270 326 P C 0.326 177.443 177.300 -0.304 0.000 1.223 326 P CA -0.084 62.805 63.100 -0.352 0.000 0.785 326 P CB 0.789 32.239 31.700 -0.416 0.000 0.923 327 T N -4.157 110.304 114.554 -0.155 0.000 3.174 327 T HA 0.130 4.480 4.350 0.001 0.000 0.269 327 T C 0.803 175.478 174.700 -0.043 0.000 1.017 327 T CA 0.190 62.241 62.100 -0.081 0.000 0.899 327 T CB -1.060 67.780 68.868 -0.048 0.000 1.077 327 T HN 0.482 nan 8.240 nan 0.000 0.552 328 T N -2.663 111.866 114.554 -0.042 0.000 3.040 328 T HA 0.600 4.950 4.350 0.001 0.000 0.266 328 T C 1.310 176.046 174.700 0.060 0.000 1.005 328 T CA 0.157 62.261 62.100 0.008 0.000 0.906 328 T CB 0.274 69.145 68.868 0.005 0.000 1.082 328 T HN 1.032 nan 8.240 nan 0.000 0.531 329 G N 0.677 109.542 108.800 0.109 0.000 2.545 329 G HA2 0.347 4.307 3.960 0.001 0.000 0.216 329 G HA3 0.347 4.307 3.960 0.001 0.000 0.216 329 G C 0.352 175.441 174.900 0.315 0.000 1.314 329 G CA -0.186 45.055 45.100 0.235 0.000 0.906 329 G HN 1.851 nan 8.290 nan 0.000 0.563 330 G N -0.836 108.105 108.800 0.236 0.000 2.698 330 G HA2 0.229 4.189 3.960 0.001 0.000 0.233 330 G HA3 0.229 4.189 3.960 0.001 0.000 0.233 330 G C 0.016 174.975 174.900 0.099 0.000 1.352 330 G CA 1.077 46.274 45.100 0.161 0.000 0.879 330 G HN 2.144 nan 8.290 nan 0.000 0.567 331 R N 0.304 120.818 120.500 0.023 0.000 2.221 331 R HA 0.677 5.018 4.340 0.001 0.000 0.327 331 R C -0.130 176.185 176.300 0.025 0.000 1.033 331 R CA -0.274 55.761 56.100 -0.109 0.000 0.887 331 R CB -0.255 29.993 30.300 -0.087 0.000 1.057 331 R HN 1.011 nan 8.270 nan 0.000 0.455 332 F N 0.741 120.701 119.950 0.017 0.000 2.613 332 F HA 0.710 5.237 4.527 0.000 0.000 0.314 332 F C 0.831 176.664 175.800 0.056 0.000 1.075 332 F CA -1.089 56.936 58.000 0.041 0.000 0.945 332 F CB 1.446 40.484 39.000 0.064 0.000 1.310 332 F HN 0.564 nan 8.300 nan 0.000 0.467 333 G N 0.874 109.859 108.800 0.309 0.000 2.137 333 G HA2 -0.217 3.743 3.960 0.001 0.000 0.237 333 G HA3 -0.217 3.743 3.960 0.001 0.000 0.237 333 G C 0.076 175.042 174.900 0.110 0.000 1.002 333 G CA 0.107 45.337 45.100 0.216 0.000 0.702 333 G HN 0.955 nan 8.290 nan 0.000 0.515 334 K N 0.000 120.450 120.400 0.084 0.000 2.780 334 K HA 0.000 4.320 4.320 0.001 0.000 0.191 334 K CA 0.000 56.322 56.287 0.058 0.000 0.838 334 K CB 0.000 32.524 32.500 0.041 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543