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 2e2k_1_A 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 SXQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNVFYYFGE GQICNFDGTT LVQGHRXPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR XXXXXXGGEH DAGLTYXKDL 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 -0.000 0.000 0.244 13 G C 0.000 175.053 174.900 0.256 0.000 0.946 13 G CA 0.000 45.252 45.100 0.253 0.000 0.502 14 F N -1.426 118.483 119.950 -0.068 0.000 2.686 14 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 14 F C -1.709 174.008 175.800 -0.138 0.000 1.128 14 F CA -1.420 56.527 58.000 -0.088 0.000 0.946 14 F CB 1.691 40.623 39.000 -0.114 0.000 1.336 14 F HN 0.632 nan 8.300 nan 0.000 0.457 15 L N 3.206 124.399 121.223 -0.051 0.000 2.275 15 L HA 0.766 5.106 4.340 -0.000 0.000 0.288 15 L C -1.170 175.657 176.870 -0.072 0.000 1.046 15 L CA -0.671 54.070 54.840 -0.165 0.000 0.805 15 L CB 1.273 43.316 42.059 -0.028 0.000 1.193 15 L HN 0.769 nan 8.230 nan 0.000 0.426 16 V N 5.320 125.081 119.914 -0.255 0.000 2.850 16 V HA 0.954 5.074 4.120 -0.000 0.000 0.315 16 V C -0.379 175.605 176.094 -0.183 0.000 1.064 16 V CA 0.064 62.296 62.300 -0.113 0.000 0.979 16 V CB 1.737 33.475 31.823 -0.140 0.000 1.039 16 V HN 1.102 nan 8.190 nan 0.000 0.452 17 A N 4.478 127.191 122.820 -0.179 0.000 2.408 17 A HA 0.928 5.248 4.320 -0.000 0.000 0.295 17 A C -0.663 176.778 177.584 -0.238 0.000 1.040 17 A CA -0.052 51.830 52.037 -0.258 0.000 0.707 17 A CB 1.549 20.346 19.000 -0.338 0.000 1.235 17 A HN 1.808 nan 8.150 nan 0.000 0.418 18 A N 2.193 124.894 122.820 -0.198 0.000 2.343 18 A HA 0.779 5.099 4.320 -0.000 0.000 0.316 18 A C -0.938 176.564 177.584 -0.135 0.000 1.104 18 A CA -0.378 51.552 52.037 -0.178 0.000 0.768 18 A CB 0.478 19.426 19.000 -0.086 0.000 1.213 18 A HN 0.737 nan 8.150 nan 0.000 0.456 19 I N 1.463 121.929 120.570 -0.172 0.000 2.339 19 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 19 I C 0.600 176.761 176.117 0.074 0.000 0.994 19 I CA 0.180 61.466 61.300 -0.023 0.000 1.191 19 I CB 1.789 39.786 38.000 -0.005 0.000 1.343 19 I HN 0.693 nan 8.210 nan 0.000 0.458 20 Q N 5.445 125.298 119.800 0.088 0.000 3.047 20 Q HA 0.102 4.442 4.340 -0.000 0.000 0.273 20 Q C -0.367 175.629 176.000 -0.008 0.000 1.243 20 Q CA -0.260 55.576 55.803 0.056 0.000 0.929 20 Q CB -0.281 28.481 28.738 0.040 0.000 1.721 20 Q HN 0.500 nan 8.270 nan 0.000 0.471 21 F N 3.741 123.624 119.950 -0.111 0.000 2.623 21 F HA 0.005 4.532 4.527 -0.000 0.000 0.383 21 F C -1.868 173.708 175.800 -0.374 0.000 1.077 21 F CA -1.747 56.079 58.000 -0.290 0.000 1.268 21 F CB 0.570 39.563 39.000 -0.011 0.000 1.053 21 F HN 0.246 nan 8.300 nan 0.000 0.571 22 P HA 0.129 nan 4.420 nan 0.000 0.282 22 P C -1.137 175.876 177.300 -0.479 0.000 1.249 22 P CA -0.281 62.394 63.100 -0.707 0.000 0.806 22 P CB 1.875 33.048 31.700 -0.877 0.000 0.984 23 V N 5.022 124.877 119.914 -0.098 0.000 2.293 23 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 23 V C -2.153 173.997 176.094 0.094 0.000 1.021 23 V CA -2.546 59.785 62.300 0.053 0.000 0.815 23 V CB 0.977 32.901 31.823 0.168 0.000 1.025 23 V HN 0.497 nan 8.190 nan 0.000 0.448 24 P HA 0.184 nan 4.420 nan 0.000 0.274 24 P C -0.258 177.123 177.300 0.136 0.000 1.264 24 P CA -0.224 62.996 63.100 0.199 0.000 0.795 24 P CB 0.367 32.181 31.700 0.190 0.000 1.064 25 I N -0.951 119.690 120.570 0.119 0.000 2.696 25 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 25 I C 0.025 176.215 176.117 0.122 0.000 1.129 25 I CA -0.305 61.052 61.300 0.094 0.000 1.410 25 I CB -0.250 37.792 38.000 0.070 0.000 1.399 25 I HN -0.040 nan 8.210 nan 0.000 0.579 26 V N 5.753 125.761 119.914 0.157 0.000 2.444 26 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 26 V C 0.399 176.679 176.094 0.309 0.000 1.022 26 V CA -0.551 61.867 62.300 0.197 0.000 0.850 26 V CB 1.507 33.469 31.823 0.231 0.000 0.992 26 V HN 0.732 nan 8.190 nan 0.000 0.426 27 N N 1.819 120.665 118.700 0.244 0.000 2.168 27 N HA 0.142 4.881 4.740 -0.000 0.000 0.216 27 N C 0.301 175.999 175.510 0.313 0.000 1.259 27 N CA 0.389 53.616 53.050 0.295 0.000 0.902 27 N CB 1.436 40.011 38.487 0.147 0.000 1.079 27 N HN 0.772 nan 8.380 nan 0.000 0.507 28 S N -0.902 114.873 115.700 0.124 0.000 2.672 28 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 28 S C 0.501 174.986 174.600 -0.192 0.000 1.171 28 S CA -0.658 57.562 58.200 0.034 0.000 0.817 28 S CB 2.659 65.892 63.200 0.055 0.000 1.150 28 S HN -0.081 nan 8.310 nan 0.000 0.478 29 R N 1.700 122.123 120.500 -0.127 0.000 2.115 29 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 29 R C 1.970 178.218 176.300 -0.086 0.000 1.111 29 R CA 2.198 58.212 56.100 -0.144 0.000 0.976 29 R CB -0.710 29.552 30.300 -0.064 0.000 0.870 29 R HN 0.798 nan 8.270 nan 0.000 0.445 30 K N -0.701 119.674 120.400 -0.040 0.000 2.211 30 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 30 K C 0.920 177.532 176.600 0.020 0.000 1.050 30 K CA 1.523 57.807 56.287 -0.005 0.000 0.945 30 K CB -0.085 32.417 32.500 0.003 0.000 0.732 30 K HN 0.082 nan 8.250 nan 0.000 0.451 31 D N 1.465 121.861 120.400 -0.007 0.000 2.149 31 D HA -0.022 4.618 4.640 -0.000 0.000 0.201 31 D C 2.002 178.334 176.300 0.054 0.000 0.972 31 D CA 0.847 54.866 54.000 0.032 0.000 0.835 31 D CB -0.058 40.749 40.800 0.012 0.000 0.966 31 D HN 0.261 nan 8.370 nan 0.000 0.476 32 I N 1.107 121.648 120.570 -0.048 0.000 2.252 32 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 32 I C 1.805 177.919 176.117 -0.006 0.000 1.102 32 I CA 0.958 62.228 61.300 -0.049 0.000 1.385 32 I CB -0.073 37.834 38.000 -0.154 0.000 1.064 32 I HN -0.153 nan 8.210 nan 0.000 0.414 33 D N -0.230 120.165 120.400 -0.009 0.000 2.117 33 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 33 D C 2.045 178.370 176.300 0.041 0.000 0.987 33 D CA 1.214 55.209 54.000 -0.010 0.000 0.829 33 D CB -0.466 40.329 40.800 -0.009 0.000 0.961 33 D HN 0.401 nan 8.370 nan 0.000 0.460 34 H N 0.835 119.909 119.070 0.006 0.000 2.353 34 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 34 H C 1.506 176.888 175.328 0.089 0.000 1.090 34 H CA 1.163 57.238 56.048 0.044 0.000 1.327 34 H CB 0.351 30.143 29.762 0.050 0.000 1.383 34 H HN 0.032 nan 8.280 nan 0.000 0.508 35 N N 0.789 119.583 118.700 0.157 0.000 2.120 35 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 35 N C 2.300 177.859 175.510 0.082 0.000 1.024 35 N CA 1.037 54.193 53.050 0.177 0.000 0.852 35 N CB -0.397 38.210 38.487 0.199 0.000 1.003 35 N HN 0.416 nan 8.380 nan 0.000 0.424 36 I N 1.531 122.107 120.570 0.010 0.000 2.163 36 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 36 I C 2.140 178.217 176.117 -0.066 0.000 1.085 36 I CA 1.134 62.395 61.300 -0.064 0.000 1.347 36 I CB -0.121 37.752 38.000 -0.211 0.000 1.044 36 I HN 0.048 nan 8.210 nan 0.000 0.408 37 E N 0.134 120.292 120.200 -0.070 0.000 2.110 37 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 37 E C 2.294 178.893 176.600 -0.001 0.000 0.988 37 E CA 1.496 57.865 56.400 -0.051 0.000 0.804 37 E CB -0.450 29.209 29.700 -0.070 0.000 0.745 37 E HN 0.372 nan 8.360 nan 0.000 0.458 38 S N 0.488 116.190 115.700 0.002 0.000 2.368 38 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 38 S C 2.112 176.876 174.600 0.274 0.000 1.030 38 S CA 0.749 59.043 58.200 0.157 0.000 0.999 38 S CB -0.193 63.156 63.200 0.248 0.000 0.844 38 S HN 0.178 nan 8.310 nan 0.000 0.459 39 I N 1.035 121.654 120.570 0.082 0.000 2.286 39 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 39 I C 2.153 178.216 176.117 -0.090 0.000 1.115 39 I CA 1.242 62.367 61.300 -0.293 0.000 1.392 39 I CB -0.304 37.291 38.000 -0.675 0.000 1.065 39 I HN 0.356 nan 8.210 nan 0.000 0.418 40 I N 0.260 120.850 120.570 0.034 0.000 2.252 40 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 40 I C 2.669 178.862 176.117 0.127 0.000 1.102 40 I CA 1.217 62.556 61.300 0.065 0.000 1.385 40 I CB -0.383 37.657 38.000 0.068 0.000 1.064 40 I HN 0.151 nan 8.210 nan 0.000 0.414 41 R N 0.186 120.796 120.500 0.182 0.000 2.096 41 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 41 R C 2.270 178.704 176.300 0.223 0.000 1.127 41 R CA 1.929 58.157 56.100 0.213 0.000 0.968 41 R CB -0.721 29.661 30.300 0.136 0.000 0.861 41 R HN 0.370 nan 8.270 nan 0.000 0.440 42 T N 1.891 116.618 114.554 0.288 0.000 2.746 42 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 42 T C 1.862 176.770 174.700 0.346 0.000 1.039 42 T CA 0.955 63.285 62.100 0.383 0.000 1.142 42 T CB -0.190 69.113 68.868 0.724 0.000 0.866 42 T HN 0.165 nan 8.240 nan 0.000 0.444 43 L N 0.336 121.768 121.223 0.347 0.000 2.083 43 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 43 L C 2.671 179.582 176.870 0.069 0.000 1.083 43 L CA 1.613 56.584 54.840 0.218 0.000 0.752 43 L CB -0.294 41.876 42.059 0.185 0.000 0.899 43 L HN 0.337 nan 8.230 nan 0.000 0.433 44 H N -0.702 118.478 119.070 0.183 0.000 2.363 44 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 44 H C 2.239 177.633 175.328 0.110 0.000 1.074 44 H CA 1.170 57.293 56.048 0.125 0.000 1.354 44 H CB -0.316 29.501 29.762 0.093 0.000 1.397 44 H HN 0.512 nan 8.280 nan 0.000 0.516 45 A N 0.704 123.659 122.820 0.224 0.000 1.877 45 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 45 A C 2.587 180.266 177.584 0.159 0.000 1.186 45 A CA 2.207 54.333 52.037 0.148 0.000 0.620 45 A CB -0.923 18.139 19.000 0.103 0.000 0.822 45 A HN 0.397 nan 8.150 nan 0.000 0.443 46 T N -0.377 114.291 114.554 0.190 0.000 2.788 46 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 46 T C 2.005 176.855 174.700 0.250 0.000 1.044 46 T CA 1.764 64.005 62.100 0.234 0.000 1.139 46 T CB -0.143 68.811 68.868 0.143 0.000 0.867 46 T HN 0.494 nan 8.240 nan 0.000 0.454 47 K N 1.875 122.384 120.400 0.183 0.000 2.097 47 K HA 0.183 4.503 4.320 -0.000 0.000 0.205 47 K C 2.194 178.882 176.600 0.147 0.000 1.050 47 K CA 1.223 57.610 56.287 0.166 0.000 0.938 47 K CB -0.670 31.924 32.500 0.155 0.000 0.718 47 K HN 0.251 nan 8.250 nan 0.000 0.442 48 A N -0.274 122.624 122.820 0.130 0.000 1.929 48 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 48 A C 2.323 179.926 177.584 0.031 0.000 1.176 48 A CA 1.547 53.630 52.037 0.077 0.000 0.628 48 A CB -0.962 18.078 19.000 0.065 0.000 0.816 48 A HN 0.449 nan 8.150 nan 0.000 0.444 49 G N -2.218 106.599 108.800 0.029 0.000 2.494 49 G HA2 0.140 4.100 3.960 -0.000 0.000 0.216 49 G HA3 0.140 4.100 3.960 -0.000 0.000 0.216 49 G C 0.287 174.983 174.900 -0.340 0.000 1.140 49 G CA 0.400 45.413 45.100 -0.146 0.000 0.801 49 G HN 0.490 nan 8.290 nan 0.000 0.536 50 Y N 0.123 120.440 120.300 0.028 0.000 2.748 50 Y HA 0.342 4.893 4.550 0.000 0.000 0.359 50 Y C -1.782 174.138 175.900 0.034 0.000 1.030 50 Y CA -2.091 56.024 58.100 0.026 0.000 1.169 50 Y CB 2.014 40.486 38.460 0.019 0.000 1.127 50 Y HN 0.012 nan 8.280 nan 0.000 0.644 51 P HA -0.153 nan 4.420 nan 0.000 0.218 51 P C 1.608 178.971 177.300 0.106 0.000 1.146 51 P CA 1.592 64.750 63.100 0.096 0.000 0.813 51 P CB 0.370 32.104 31.700 0.057 0.000 0.778 52 G N -0.871 108.001 108.800 0.120 0.000 2.813 52 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.209 52 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.209 52 G C 0.335 175.305 174.900 0.118 0.000 1.150 52 G CA -0.071 45.094 45.100 0.109 0.000 0.785 52 G HN 0.270 nan 8.290 nan 0.000 0.535 53 V N 0.662 120.654 119.914 0.130 0.000 2.585 53 V HA 0.159 4.279 4.120 -0.000 0.000 0.296 53 V C 0.761 176.925 176.094 0.116 0.000 1.035 53 V CA 0.531 62.893 62.300 0.102 0.000 1.084 53 V CB 1.118 32.979 31.823 0.063 0.000 0.953 53 V HN 0.499 nan 8.190 nan 0.000 0.483 54 E N 4.422 124.710 120.200 0.146 0.000 2.485 54 E HA 0.223 4.573 4.350 -0.000 0.000 0.213 54 E C -0.594 176.096 176.600 0.151 0.000 0.923 54 E CA -0.190 56.305 56.400 0.160 0.000 1.054 54 E CB 1.105 30.896 29.700 0.152 0.000 1.077 54 E HN 0.496 nan 8.360 nan 0.000 0.509 55 L N 1.516 122.804 121.223 0.108 0.000 2.406 55 L HA 0.473 4.812 4.340 -0.000 0.000 0.272 55 L C -1.577 175.273 176.870 -0.034 0.000 0.980 55 L CA -0.451 54.410 54.840 0.034 0.000 0.831 55 L CB 1.366 43.411 42.059 -0.022 0.000 1.253 55 L HN -0.127 nan 8.230 nan 0.000 0.406 56 I N 6.298 126.804 120.570 -0.106 0.000 2.436 56 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 56 I C -0.729 175.146 176.117 -0.403 0.000 1.010 56 I CA -0.518 60.638 61.300 -0.241 0.000 1.098 56 I CB 1.879 39.760 38.000 -0.198 0.000 1.266 56 I HN 0.499 nan 8.210 nan 0.000 0.434 57 I N 5.696 125.975 120.570 -0.486 0.000 2.433 57 I HA 0.437 4.606 4.170 -0.000 0.000 0.292 57 I C -0.920 174.817 176.117 -0.633 0.000 1.001 57 I CA -0.463 60.561 61.300 -0.460 0.000 1.119 57 I CB 1.622 39.466 38.000 -0.259 0.000 1.289 57 I HN 0.302 nan 8.210 nan 0.000 0.438 58 F N 6.073 125.840 119.950 -0.306 0.000 2.492 58 F HA 0.567 5.094 4.527 -0.000 0.000 0.327 58 F C -2.207 173.496 175.800 -0.162 0.000 1.079 58 F CA -2.339 55.517 58.000 -0.239 0.000 0.967 58 F CB 1.227 40.016 39.000 -0.353 0.000 1.169 58 F HN 0.191 nan 8.300 nan 0.000 0.472 59 P HA 0.075 nan 4.420 nan 0.000 0.276 59 P C -0.790 176.544 177.300 0.056 0.000 1.261 59 P CA -0.662 62.487 63.100 0.082 0.000 0.800 59 P CB 0.538 32.316 31.700 0.130 0.000 1.066 60 E N 0.760 120.969 120.200 0.016 0.000 2.414 60 E HA -0.102 4.248 4.350 -0.000 0.000 0.263 60 E C -0.501 176.126 176.600 0.044 0.000 1.000 60 E CA 0.122 56.459 56.400 -0.105 0.000 0.914 60 E CB -0.141 29.423 29.700 -0.227 0.000 0.948 60 E HN 0.429 nan 8.360 nan 0.000 0.444 61 Y N 0.622 120.967 120.300 0.074 0.000 4.936 61 Y HA -0.333 4.217 4.550 -0.000 0.000 0.260 61 Y C 1.820 177.810 175.900 0.150 0.000 0.928 61 Y CA 1.043 59.228 58.100 0.141 0.000 1.869 61 Y CB -2.430 36.163 38.460 0.221 0.000 1.344 61 Y HN 0.646 nan 8.280 nan 0.000 0.521 62 S N -1.930 113.893 115.700 0.206 0.000 2.399 62 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 62 S C 1.722 176.375 174.600 0.088 0.000 1.022 62 S CA 1.688 59.968 58.200 0.134 0.000 0.983 62 S CB -0.472 62.609 63.200 -0.198 0.000 0.803 62 S HN 0.548 nan 8.310 nan 0.000 0.480 63 T N 1.388 115.987 114.554 0.076 0.000 2.896 63 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 63 T C 1.740 176.521 174.700 0.137 0.000 1.050 63 T CA 1.243 63.401 62.100 0.097 0.000 1.140 63 T CB -0.149 68.787 68.868 0.113 0.000 0.877 63 T HN 0.519 nan 8.240 nan 0.000 0.457 64 Q N -0.758 119.167 119.800 0.208 0.000 2.245 64 Q HA 0.434 4.774 4.340 -0.000 0.000 0.250 64 Q C 0.956 177.163 176.000 0.345 0.000 0.830 64 Q CA 0.185 56.131 55.803 0.239 0.000 0.950 64 Q CB 1.467 30.377 28.738 0.286 0.000 1.124 64 Q HN 0.503 nan 8.270 nan 0.000 0.502 65 G N 0.844 109.873 108.800 0.382 0.000 2.725 65 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 65 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 65 G C -0.801 174.264 174.900 0.275 0.000 1.357 65 G CA -0.628 44.663 45.100 0.318 0.000 0.866 65 G HN 0.094 nan 8.290 nan 0.000 0.548 66 L N 0.880 122.139 121.223 0.060 0.000 2.839 66 L HA 0.373 4.713 4.340 -0.000 0.000 0.259 66 L C 0.384 177.065 176.870 -0.315 0.000 1.369 66 L CA -0.463 54.276 54.840 -0.168 0.000 0.845 66 L CB 1.062 42.907 42.059 -0.357 0.000 1.181 66 L HN 0.546 nan 8.230 nan 0.000 0.529 67 N N 0.694 119.310 118.700 -0.139 0.000 2.508 67 N HA 0.007 4.747 4.740 -0.000 0.000 0.253 67 N C 1.390 176.491 175.510 -0.682 0.000 1.145 67 N CA 0.326 53.209 53.050 -0.279 0.000 0.973 67 N CB 1.020 39.473 38.487 -0.058 0.000 1.305 67 N HN 0.473 nan 8.380 nan 0.000 0.506 68 T N 0.089 114.047 114.554 -0.993 0.000 2.977 68 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 68 T C 1.517 175.861 174.700 -0.593 0.000 1.105 68 T CA 0.991 62.269 62.100 -1.370 0.000 1.116 68 T CB -0.010 68.309 68.868 -0.915 0.000 0.878 68 T HN 0.345 nan 8.240 nan 0.000 0.509 69 A N 1.208 123.795 122.820 -0.387 0.000 2.123 69 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 69 A C 2.109 179.586 177.584 -0.179 0.000 1.152 69 A CA 0.473 52.386 52.037 -0.208 0.000 0.728 69 A CB -0.052 18.845 19.000 -0.172 0.000 0.814 69 A HN 0.526 nan 8.150 nan 0.000 0.464 70 K N -1.391 118.823 120.400 -0.310 0.000 2.517 70 K HA 0.060 4.380 4.320 -0.000 0.000 0.210 70 K C 0.858 177.182 176.600 -0.460 0.000 1.166 70 K CA 0.074 56.070 56.287 -0.486 0.000 1.030 70 K CB 0.307 32.246 32.500 -0.934 0.000 0.974 70 K HN 0.712 nan 8.250 nan 0.000 0.585 71 W N 0.783 121.862 121.300 -0.368 0.000 2.961 71 W HA 0.122 4.782 4.660 -0.000 0.000 0.240 71 W C 0.409 176.997 176.519 0.115 0.000 1.305 71 W CA -0.008 57.323 57.345 -0.023 0.000 1.465 71 W CB -0.927 28.645 29.460 0.187 0.000 1.135 71 W HN -0.075 nan 8.180 nan 0.000 0.688 72 L N 1.515 122.863 121.223 0.207 0.000 2.701 72 L HA 0.131 4.471 4.340 -0.000 0.000 0.238 72 L C 1.555 178.471 176.870 0.076 0.000 1.106 72 L CA 0.316 55.175 54.840 0.032 0.000 0.898 72 L CB -0.311 41.706 42.059 -0.069 0.000 1.188 72 L HN -0.116 nan 8.230 nan 0.000 0.508 73 S N -0.851 114.911 115.700 0.102 0.000 2.579 73 S HA 0.059 4.529 4.470 -0.000 0.000 0.275 73 S C 1.078 175.781 174.600 0.173 0.000 1.345 73 S CA -0.577 57.690 58.200 0.111 0.000 1.031 73 S CB 1.001 64.255 63.200 0.090 0.000 0.892 73 S HN 0.090 nan 8.310 nan 0.000 0.529 74 E N 1.096 121.375 120.200 0.131 0.000 2.153 74 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 74 E C 1.801 178.495 176.600 0.157 0.000 0.988 74 E CA 1.199 57.671 56.400 0.120 0.000 0.811 74 E CB -0.331 29.415 29.700 0.076 0.000 0.746 74 E HN 0.940 nan 8.360 nan 0.000 0.466 75 E N -0.355 119.969 120.200 0.206 0.000 2.118 75 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 75 E C 1.026 177.773 176.600 0.245 0.000 0.992 75 E CA 0.754 57.286 56.400 0.220 0.000 0.804 75 E CB -0.037 29.833 29.700 0.284 0.000 0.741 75 E HN 0.136 nan 8.360 nan 0.000 0.458 76 F N 0.435 120.451 119.950 0.110 0.000 2.773 76 F HA 0.253 4.780 4.527 -0.000 0.000 0.304 76 F C 0.340 176.224 175.800 0.140 0.000 1.129 76 F CA 0.310 58.398 58.000 0.147 0.000 1.378 76 F CB 0.310 39.439 39.000 0.215 0.000 1.095 76 F HN -0.094 nan 8.300 nan 0.000 0.565 77 L N 0.524 121.884 121.223 0.228 0.000 2.342 77 L HA 0.576 4.915 4.340 -0.000 0.000 0.271 77 L C -0.444 176.470 176.870 0.074 0.000 1.008 77 L CA -0.731 54.197 54.840 0.148 0.000 0.818 77 L CB 2.213 44.350 42.059 0.130 0.000 1.296 77 L HN -0.184 nan 8.230 nan 0.000 0.427 78 L N 0.359 121.609 121.223 0.046 0.000 2.257 78 L HA 0.607 4.947 4.340 -0.000 0.000 0.257 78 L C -1.203 175.672 176.870 0.008 0.000 1.033 78 L CA -1.044 53.804 54.840 0.014 0.000 0.835 78 L CB 2.198 44.255 42.059 -0.003 0.000 1.398 78 L HN 0.442 nan 8.230 nan 0.000 0.429 79 D N 0.456 120.853 120.400 -0.006 0.000 2.198 79 D HA 0.533 5.173 4.640 -0.000 0.000 0.247 79 D C -0.975 175.316 176.300 -0.014 0.000 1.010 79 D CA -0.207 53.789 54.000 -0.007 0.000 0.880 79 D CB 2.956 43.750 40.800 -0.010 0.000 1.209 79 D HN 0.019 nan 8.370 nan 0.000 0.451 80 V N 3.434 123.340 119.914 -0.013 0.000 2.409 80 V HA 0.292 4.412 4.120 -0.000 0.000 0.290 80 V C -1.956 174.126 176.094 -0.020 0.000 1.017 80 V CA -1.243 61.047 62.300 -0.017 0.000 0.841 80 V CB 1.642 33.453 31.823 -0.019 0.000 1.003 80 V HN 0.454 nan 8.190 nan 0.000 0.426 81 P HA 0.660 nan 4.420 nan 0.000 0.274 81 P C -0.050 177.233 177.300 -0.029 0.000 1.256 81 P CA 0.073 63.160 63.100 -0.022 0.000 0.795 81 P CB 1.708 33.395 31.700 -0.021 0.000 1.038 82 G N -0.409 108.366 108.800 -0.041 0.000 2.554 82 G HA2 0.290 4.250 3.960 -0.000 0.000 0.306 82 G HA3 0.290 4.250 3.960 -0.000 0.000 0.306 82 G C 0.303 175.158 174.900 -0.075 0.000 1.320 82 G CA -0.324 44.746 45.100 -0.050 0.000 0.800 82 G HN 0.517 nan 8.290 nan 0.000 0.481 83 K N -0.381 119.971 120.400 -0.080 0.000 2.211 83 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 83 K C 1.473 177.977 176.600 -0.160 0.000 1.050 83 K CA 1.948 58.174 56.287 -0.101 0.000 0.945 83 K CB 0.063 32.514 32.500 -0.082 0.000 0.732 83 K HN 0.320 nan 8.250 nan 0.000 0.451 84 E N 1.136 121.225 120.200 -0.184 0.000 2.086 84 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 84 E C 2.111 178.445 176.600 -0.443 0.000 0.975 84 E CA 1.896 58.108 56.400 -0.315 0.000 0.813 84 E CB -0.244 29.305 29.700 -0.251 0.000 0.768 84 E HN 0.608 nan 8.360 nan 0.000 0.457 85 T N -0.721 113.698 114.554 -0.224 0.000 2.867 85 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 85 T C 1.614 176.225 174.700 -0.149 0.000 1.057 85 T CA 0.746 62.773 62.100 -0.121 0.000 1.136 85 T CB -0.049 68.806 68.868 -0.020 0.000 0.874 85 T HN -0.104 nan 8.240 nan 0.000 0.466 86 E N 1.178 121.287 120.200 -0.150 0.000 2.204 86 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 86 E C 2.164 178.673 176.600 -0.152 0.000 0.989 86 E CA 0.526 56.854 56.400 -0.119 0.000 0.824 86 E CB -0.320 29.324 29.700 -0.093 0.000 0.756 86 E HN 0.564 nan 8.360 nan 0.000 0.477 87 L N -0.352 120.718 121.223 -0.255 0.000 2.109 87 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 87 L C 2.295 179.005 176.870 -0.267 0.000 1.086 87 L CA 0.896 55.570 54.840 -0.275 0.000 0.760 87 L CB -0.430 41.404 42.059 -0.374 0.000 0.910 87 L HN 0.120 nan 8.230 nan 0.000 0.437 88 Y N -0.057 120.039 120.300 -0.340 0.000 2.242 88 Y HA -0.145 4.404 4.550 -0.000 0.000 0.291 88 Y C 2.641 178.359 175.900 -0.304 0.000 1.137 88 Y CA 0.638 58.405 58.100 -0.556 0.000 1.181 88 Y CB -1.049 36.688 38.460 -1.206 0.000 0.989 88 Y HN 0.101 nan 8.280 nan 0.000 0.527 89 A N 0.130 122.917 122.820 -0.054 0.000 1.902 89 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 89 A C 2.248 179.832 177.584 -0.000 0.000 1.181 89 A CA 1.984 54.015 52.037 -0.010 0.000 0.623 89 A CB -0.619 18.367 19.000 -0.023 0.000 0.818 89 A HN 0.362 nan 8.150 nan 0.000 0.443 90 K N 0.189 120.578 120.400 -0.018 0.000 2.032 90 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 90 K C 1.986 178.621 176.600 0.059 0.000 1.048 90 K CA 1.775 58.066 56.287 0.007 0.000 0.927 90 K CB -0.498 31.995 32.500 -0.012 0.000 0.712 90 K HN 0.312 nan 8.250 nan 0.000 0.441 91 A N 0.054 122.915 122.820 0.069 0.000 1.933 91 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 91 A C 2.432 180.078 177.584 0.103 0.000 1.175 91 A CA 1.655 53.760 52.037 0.114 0.000 0.628 91 A CB -1.007 18.009 19.000 0.027 0.000 0.814 91 A HN 0.561 nan 8.150 nan 0.000 0.444 92 C N -0.905 118.454 119.300 0.099 0.000 2.457 92 C HA 0.008 4.468 4.460 -0.000 0.000 0.278 92 C C 2.644 177.663 174.990 0.049 0.000 1.309 92 C CA 1.152 60.226 59.018 0.093 0.000 1.735 92 C CB -0.854 26.955 27.740 0.114 0.000 1.992 92 C HN 0.697 nan 8.230 nan 0.000 0.493 93 K N 1.298 121.722 120.400 0.040 0.000 2.057 93 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 93 K C 2.079 178.703 176.600 0.040 0.000 1.050 93 K CA 1.711 58.009 56.287 0.017 0.000 0.935 93 K CB -0.131 32.373 32.500 0.008 0.000 0.715 93 K HN 0.725 nan 8.250 nan 0.000 0.439 94 E N -0.676 119.573 120.200 0.081 0.000 2.299 94 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 94 E C 1.578 178.252 176.600 0.123 0.000 0.998 94 E CA 0.667 57.121 56.400 0.090 0.000 0.851 94 E CB 0.067 29.819 29.700 0.088 0.000 0.795 94 E HN 0.260 nan 8.360 nan 0.000 0.492 95 A N 1.746 124.668 122.820 0.170 0.000 2.132 95 A HA 0.026 4.346 4.320 -0.000 0.000 0.213 95 A C 0.710 178.353 177.584 0.099 0.000 1.154 95 A CA 0.409 52.549 52.037 0.171 0.000 0.753 95 A CB -0.261 18.849 19.000 0.184 0.000 0.826 95 A HN 0.201 nan 8.150 nan 0.000 0.469 96 K N -1.204 119.232 120.400 0.061 0.000 3.162 96 K HA -0.123 4.197 4.320 -0.000 0.000 0.268 96 K C -0.331 176.281 176.600 0.021 0.000 1.062 96 K CA 0.548 56.849 56.287 0.024 0.000 0.769 96 K CB -2.592 29.927 32.500 0.033 0.000 1.274 96 K HN 0.847 nan 8.250 nan 0.000 0.478 97 V N -3.661 116.262 119.914 0.014 0.000 3.102 97 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 97 V C -0.074 176.008 176.094 -0.021 0.000 1.135 97 V CA -1.307 61.019 62.300 0.043 0.000 1.022 97 V CB 1.272 33.144 31.823 0.080 0.000 1.056 97 V HN 0.133 nan 8.190 nan 0.000 0.436 98 Y N 0.752 121.033 120.300 -0.031 0.000 2.319 98 Y HA 0.689 5.239 4.550 -0.000 0.000 0.328 98 Y C 1.047 176.903 175.900 -0.073 0.000 1.133 98 Y CA 0.847 58.916 58.100 -0.052 0.000 1.265 98 Y CB 1.604 39.993 38.460 -0.117 0.000 1.218 98 Y HN 1.040 nan 8.280 nan 0.000 0.508 99 G N 1.729 110.567 108.800 0.063 0.000 2.617 99 G HA2 0.568 4.528 3.960 -0.000 0.000 0.306 99 G HA3 0.568 4.528 3.960 -0.000 0.000 0.306 99 G C -1.863 172.737 174.900 -0.500 0.000 1.360 99 G CA -0.692 44.272 45.100 -0.227 0.000 0.983 99 G HN 0.456 nan 8.290 nan 0.000 0.496 100 V N 1.745 121.198 119.914 -0.768 0.000 2.417 100 V HA 0.688 4.808 4.120 -0.000 0.000 0.291 100 V C -0.784 174.805 176.094 -0.843 0.000 1.024 100 V CA -0.493 61.464 62.300 -0.573 0.000 0.861 100 V CB 0.621 32.264 31.823 -0.299 0.000 0.985 100 V HN 0.581 nan 8.190 nan 0.000 0.436 101 F N 1.465 121.338 119.950 -0.128 0.000 2.620 101 F HA 0.693 5.220 4.527 -0.000 0.000 0.320 101 F C 0.290 175.984 175.800 -0.178 0.000 1.069 101 F CA -0.809 57.035 58.000 -0.259 0.000 0.953 101 F CB 2.191 40.839 39.000 -0.587 0.000 1.322 101 F HN 0.370 nan 8.300 nan 0.000 0.479 102 S N 2.267 117.973 115.700 0.010 0.000 2.478 102 S HA 0.801 5.271 4.470 -0.000 0.000 0.312 102 S C -1.379 173.202 174.600 -0.032 0.000 1.094 102 S CA -0.503 57.667 58.200 -0.050 0.000 1.081 102 S CB 0.291 63.432 63.200 -0.098 0.000 1.007 102 S HN 0.452 nan 8.310 nan 0.000 0.475 103 I N 5.013 125.539 120.570 -0.073 0.000 2.499 103 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 103 I C -0.595 175.425 176.117 -0.162 0.000 1.048 103 I CA -0.782 60.483 61.300 -0.058 0.000 1.062 103 I CB 1.900 39.893 38.000 -0.011 0.000 1.238 103 I HN 0.590 nan 8.210 nan 0.000 0.426 104 M N 5.130 124.635 119.600 -0.160 0.000 2.341 104 M HA 0.179 4.659 4.480 -0.000 0.000 0.336 104 M C 0.389 176.630 176.300 -0.098 0.000 1.489 104 M CA 0.221 55.361 55.300 -0.268 0.000 1.278 104 M CB -0.698 31.787 32.600 -0.191 0.000 1.657 104 M HN 0.489 nan 8.290 nan 0.000 0.455 105 E N 3.269 123.414 120.200 -0.091 0.000 2.229 105 E HA 0.185 4.535 4.350 -0.000 0.000 0.283 105 E C -0.279 176.347 176.600 0.044 0.000 1.030 105 E CA -0.571 55.829 56.400 0.000 0.000 0.836 105 E CB 1.292 31.002 29.700 0.017 0.000 1.068 105 E HN 0.507 nan 8.360 nan 0.000 0.401 106 R N 4.041 124.564 120.500 0.039 0.000 2.538 106 R HA -0.040 4.300 4.340 -0.000 0.000 0.282 106 R C -0.034 176.285 176.300 0.031 0.000 1.009 106 R CA -0.144 55.973 56.100 0.028 0.000 1.063 106 R CB 0.373 30.686 30.300 0.023 0.000 0.945 106 R HN 0.473 nan 8.270 nan 0.000 0.414 107 N N 5.397 124.078 118.700 -0.031 0.000 2.442 107 N HA 0.053 4.793 4.740 -0.000 0.000 0.265 107 N C -1.684 173.809 175.510 -0.028 0.000 1.138 107 N CA -1.654 51.364 53.050 -0.053 0.000 0.956 107 N CB 1.365 39.686 38.487 -0.276 0.000 1.067 107 N HN 0.479 nan 8.380 nan 0.000 0.474 108 P HA -0.124 nan 4.420 nan 0.000 0.220 108 P C -0.127 177.153 177.300 -0.033 0.000 1.144 108 P CA 1.136 64.234 63.100 -0.003 0.000 0.800 108 P CB 0.267 31.973 31.700 0.011 0.000 0.772 109 D N -0.745 119.615 120.400 -0.067 0.000 2.412 109 D HA 0.171 4.810 4.640 -0.000 0.000 0.224 109 D C 0.831 177.061 176.300 -0.116 0.000 1.093 109 D CA -0.341 53.602 54.000 -0.095 0.000 0.850 109 D CB 0.584 41.305 40.800 -0.130 0.000 1.046 109 D HN -0.231 nan 8.370 nan 0.000 0.507 110 S N 2.905 118.558 115.700 -0.078 0.000 2.469 110 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 110 S C 1.540 176.093 174.600 -0.078 0.000 0.998 110 S CA 0.488 58.646 58.200 -0.070 0.000 0.957 110 S CB -0.094 63.083 63.200 -0.040 0.000 0.764 110 S HN 0.544 nan 8.310 nan 0.000 0.514 111 N N 1.047 119.698 118.700 -0.081 0.000 2.467 111 N HA 0.045 4.785 4.740 -0.000 0.000 0.184 111 N C -0.053 175.398 175.510 -0.098 0.000 1.106 111 N CA 0.520 53.531 53.050 -0.065 0.000 0.892 111 N CB 0.221 38.683 38.487 -0.041 0.000 0.969 111 N HN 0.327 nan 8.380 nan 0.000 0.454 112 K N 0.170 120.458 120.400 -0.188 0.000 2.156 112 K HA 0.271 4.591 4.320 -0.000 0.000 0.250 112 K C -0.519 175.909 176.600 -0.287 0.000 0.955 112 K CA -0.917 55.197 56.287 -0.289 0.000 0.855 112 K CB 0.846 32.951 32.500 -0.659 0.000 1.101 112 K HN 0.013 nan 8.250 nan 0.000 0.434 113 N N 1.920 120.470 118.700 -0.250 0.000 2.371 113 N HA 0.142 4.882 4.740 -0.000 0.000 0.243 113 N C -2.486 172.846 175.510 -0.297 0.000 1.287 113 N CA -1.488 51.380 53.050 -0.304 0.000 0.911 113 N CB 0.010 38.264 38.487 -0.389 0.000 1.142 113 N HN 0.260 nan 8.380 nan 0.000 0.451 114 P HA 0.083 nan 4.420 nan 0.000 0.270 114 P C -0.655 176.608 177.300 -0.060 0.000 1.223 114 P CA 0.310 63.366 63.100 -0.073 0.000 0.785 114 P CB 0.298 32.084 31.700 0.144 0.000 0.923 115 Y N -0.070 120.232 120.300 0.004 0.000 2.403 115 Y HA 0.302 4.851 4.550 -0.000 0.000 0.323 115 Y C 1.247 176.950 175.900 -0.329 0.000 1.226 115 Y CA -0.138 57.913 58.100 -0.080 0.000 1.235 115 Y CB 0.640 39.028 38.460 -0.120 0.000 1.248 115 Y HN 0.244 nan 8.280 nan 0.000 0.489 116 N N 1.331 119.873 118.700 -0.262 0.000 2.527 116 N HA 0.176 4.915 4.740 -0.000 0.000 0.236 116 N C -1.470 173.811 175.510 -0.382 0.000 0.999 116 N CA -0.007 52.669 53.050 -0.624 0.000 0.935 116 N CB 0.485 38.479 38.487 -0.823 0.000 1.132 116 N HN 0.625 nan 8.380 nan 0.000 0.511 117 T N 1.615 115.981 114.554 -0.312 0.000 2.823 117 T HA 0.691 5.041 4.350 -0.000 0.000 0.279 117 T C -0.345 174.270 174.700 -0.141 0.000 0.998 117 T CA -0.569 61.401 62.100 -0.216 0.000 0.994 117 T CB 1.494 70.271 68.868 -0.152 0.000 0.960 117 T HN 0.516 nan 8.240 nan 0.000 0.448 118 A N 3.282 126.066 122.820 -0.060 0.000 2.337 118 A HA 0.908 5.227 4.320 -0.000 0.000 0.329 118 A C -0.377 177.234 177.584 0.045 0.000 1.146 118 A CA -0.907 51.138 52.037 0.012 0.000 0.800 118 A CB 0.427 19.472 19.000 0.075 0.000 1.220 118 A HN 0.936 nan 8.150 nan 0.000 0.472 119 I N -0.908 119.696 120.570 0.058 0.000 2.730 119 I HA 0.727 4.896 4.170 -0.000 0.000 0.298 119 I C -1.110 175.063 176.117 0.092 0.000 1.089 119 I CA -0.951 60.398 61.300 0.082 0.000 1.041 119 I CB 2.099 40.160 38.000 0.101 0.000 1.235 119 I HN 0.444 nan 8.210 nan 0.000 0.423 120 I N 5.317 125.935 120.570 0.080 0.000 2.406 120 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 120 I C -0.605 175.587 176.117 0.125 0.000 0.999 120 I CA -0.552 60.796 61.300 0.080 0.000 1.124 120 I CB 1.855 39.883 38.000 0.047 0.000 1.289 120 I HN 0.440 nan 8.210 nan 0.000 0.441 121 I N 5.129 125.801 120.570 0.170 0.000 2.404 121 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 121 I C -0.358 175.773 176.117 0.023 0.000 0.992 121 I CA -0.817 60.561 61.300 0.130 0.000 1.149 121 I CB 1.644 39.769 38.000 0.208 0.000 1.315 121 I HN 0.562 nan 8.210 nan 0.000 0.446 122 D N 6.519 126.846 120.400 -0.121 0.000 2.423 122 D HA 0.236 4.876 4.640 -0.000 0.000 0.255 122 D C -2.264 173.792 176.300 -0.407 0.000 1.174 122 D CA -2.256 51.438 54.000 -0.511 0.000 1.008 122 D CB 0.187 40.713 40.800 -0.457 0.000 1.101 122 D HN 0.161 nan 8.370 nan 0.000 0.516 123 P HA -0.030 nan 4.420 nan 0.000 0.239 123 P C 0.434 177.645 177.300 -0.147 0.000 1.184 123 P CA 0.962 63.905 63.100 -0.262 0.000 0.760 123 P CB 0.142 31.692 31.700 -0.249 0.000 0.884 124 Q N -1.495 118.214 119.800 -0.152 0.000 2.319 124 Q HA 0.338 4.678 4.340 -0.000 0.000 0.202 124 Q C 1.357 177.323 176.000 -0.057 0.000 0.896 124 Q CA 0.597 56.349 55.803 -0.084 0.000 0.942 124 Q CB -0.465 28.228 28.738 -0.076 0.000 1.083 124 Q HN 0.155 nan 8.270 nan 0.000 0.510 125 G N 0.077 108.843 108.800 -0.058 0.000 2.136 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 125 G C -0.316 174.571 174.900 -0.021 0.000 0.989 125 G CA -0.167 44.918 45.100 -0.025 0.000 0.682 125 G HN 0.188 nan 8.290 nan 0.000 0.522 126 E N -0.145 120.036 120.200 -0.031 0.000 2.166 126 E HA 0.427 4.776 4.350 -0.000 0.000 0.275 126 E C 0.741 177.342 176.600 0.001 0.000 0.941 126 E CA -0.817 55.572 56.400 -0.017 0.000 0.784 126 E CB 1.330 31.015 29.700 -0.024 0.000 1.115 126 E HN 0.367 nan 8.360 nan 0.000 0.399 127 I N 4.900 125.479 120.570 0.014 0.000 2.494 127 I HA -0.025 4.145 4.170 -0.000 0.000 0.289 127 I C 1.591 177.723 176.117 0.025 0.000 1.106 127 I CA 0.421 61.739 61.300 0.032 0.000 1.369 127 I CB 0.062 38.078 38.000 0.027 0.000 1.410 127 I HN 0.512 nan 8.210 nan 0.000 0.523 128 I N 4.510 125.103 120.570 0.039 0.000 4.057 128 I HA 0.391 4.561 4.170 -0.000 0.000 0.334 128 I C 0.016 176.155 176.117 0.036 0.000 1.308 128 I CA 0.150 61.472 61.300 0.036 0.000 1.125 128 I CB 0.625 38.657 38.000 0.054 0.000 1.034 128 I HN 0.423 nan 8.210 nan 0.000 0.401 129 L N 1.860 123.107 121.223 0.040 0.000 2.526 129 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 129 L C -1.433 175.463 176.870 0.044 0.000 0.943 129 L CA -0.502 54.360 54.840 0.037 0.000 0.859 129 L CB 2.081 44.158 42.059 0.030 0.000 1.313 129 L HN 0.069 nan 8.230 nan 0.000 0.406 130 K N 3.798 124.224 120.400 0.042 0.000 2.507 130 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 130 K C -2.259 174.385 176.600 0.074 0.000 0.943 130 K CA -0.563 55.745 56.287 0.034 0.000 0.808 130 K CB 1.740 34.234 32.500 -0.010 0.000 1.142 130 K HN 0.560 nan 8.250 nan 0.000 0.426 131 Y N 3.373 123.630 120.300 -0.072 0.000 2.406 131 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 131 Y C -1.364 174.470 175.900 -0.109 0.000 0.975 131 Y CA -0.809 57.242 58.100 -0.081 0.000 1.056 131 Y CB 1.488 39.915 38.460 -0.055 0.000 1.210 131 Y HN 0.527 nan 8.280 nan 0.000 0.448 132 R N 4.745 124.740 120.500 -0.841 0.000 2.338 132 R HA 0.294 4.634 4.340 -0.000 0.000 0.317 132 R C -0.721 174.940 176.300 -1.065 0.000 0.968 132 R CA -1.119 54.517 56.100 -0.774 0.000 0.849 132 R CB 1.408 31.341 30.300 -0.611 0.000 1.128 132 R HN 0.640 nan 8.270 nan 0.000 0.448 133 K N 3.490 123.461 120.400 -0.714 0.000 2.404 133 K HA -0.127 4.193 4.320 -0.000 0.000 0.271 133 K C 0.743 177.219 176.600 -0.206 0.000 1.130 133 K CA 0.217 56.278 56.287 -0.377 0.000 1.181 133 K CB 0.388 32.819 32.500 -0.114 0.000 0.840 133 K HN 0.601 nan 8.250 nan 0.000 0.483 134 L N 4.250 125.408 121.223 -0.108 0.000 2.131 134 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 134 L C 0.310 176.909 176.870 -0.451 0.000 1.087 134 L CA 0.810 55.483 54.840 -0.278 0.000 0.767 134 L CB -0.006 41.867 42.059 -0.310 0.000 0.917 134 L HN 0.537 nan 8.230 nan 0.000 0.441 135 F N 0.014 120.076 119.950 0.186 0.000 2.451 135 F HA 0.381 4.908 4.527 -0.000 0.000 0.367 135 F C -2.266 173.770 175.800 0.393 0.000 1.100 135 F CA -2.686 55.474 58.000 0.267 0.000 1.171 135 F CB 0.226 39.376 39.000 0.250 0.000 1.405 135 F HN -0.264 nan 8.300 nan 0.000 0.482 136 P HA -0.156 nan 4.420 nan 0.000 0.267 136 P C -0.294 177.205 177.300 0.332 0.000 1.200 136 P CA -0.115 63.200 63.100 0.357 0.000 0.772 136 P CB 0.524 32.366 31.700 0.237 0.000 0.855 137 W N 4.811 126.147 121.300 0.061 0.000 1.828 137 W HA 0.081 4.741 4.660 -0.000 0.000 0.470 137 W C -0.400 176.069 176.519 -0.083 0.000 0.786 137 W CA -0.322 56.916 57.345 -0.178 0.000 1.816 137 W CB -1.415 28.023 29.460 -0.037 0.000 1.798 137 W HN 0.261 nan 8.180 nan 0.000 0.252 138 N N 4.660 123.330 118.700 -0.049 0.000 2.525 138 N HA 0.119 4.859 4.740 -0.000 0.000 0.271 138 N C -1.224 174.207 175.510 -0.133 0.000 1.194 138 N CA -0.796 52.215 53.050 -0.066 0.000 0.964 138 N CB 0.563 39.060 38.487 0.017 0.000 1.126 138 N HN 0.239 nan 8.380 nan 0.000 0.452 139 P HA 0.176 nan 4.420 nan 0.000 0.255 139 P C 1.153 178.487 177.300 0.056 0.000 1.248 139 P CA 0.216 63.356 63.100 0.068 0.000 0.807 139 P CB 0.508 32.325 31.700 0.196 0.000 1.150 140 I N -0.008 120.427 120.570 -0.226 0.000 2.546 140 I HA -0.020 4.150 4.170 -0.000 0.000 0.255 140 I C 0.420 176.523 176.117 -0.023 0.000 1.163 140 I CA 0.697 61.719 61.300 -0.464 0.000 1.457 140 I CB 0.285 37.775 38.000 -0.850 0.000 1.092 140 I HN -0.079 nan 8.210 nan 0.000 0.434 141 E N 2.010 122.171 120.200 -0.064 0.000 2.156 141 E HA 0.188 4.537 4.350 -0.000 0.000 0.279 141 E C -1.888 174.392 176.600 -0.533 0.000 0.965 141 E CA -1.768 54.493 56.400 -0.231 0.000 0.789 141 E CB 1.131 30.894 29.700 0.104 0.000 1.098 141 E HN 0.106 nan 8.360 nan 0.000 0.397 142 P HA 0.027 nan 4.420 nan 0.000 0.262 142 P C -0.744 176.117 177.300 -0.732 0.000 1.304 142 P CA -0.213 62.343 63.100 -0.906 0.000 0.859 142 P CB 0.048 31.104 31.700 -1.073 0.000 1.310 143 W N 0.201 121.304 121.300 -0.327 0.000 2.181 143 W HA 0.167 4.827 4.660 -0.000 0.000 0.335 143 W C 0.731 177.143 176.519 -0.179 0.000 1.310 143 W CA -0.821 56.371 57.345 -0.254 0.000 1.226 143 W CB -0.132 29.220 29.460 -0.180 0.000 1.155 143 W HN -0.031 nan 8.180 nan 0.000 0.565 144 Y N 5.531 125.784 120.300 -0.077 0.000 2.425 144 Y HA 0.115 4.665 4.550 -0.000 0.000 0.331 144 Y C -1.388 174.525 175.900 0.022 0.000 1.157 144 Y CA -2.191 55.817 58.100 -0.152 0.000 1.372 144 Y CB 0.245 38.443 38.460 -0.438 0.000 1.253 144 Y HN 0.134 nan 8.280 nan 0.000 0.536 145 P HA -0.030 nan 4.420 nan 0.000 0.262 145 P C -0.017 177.431 177.300 0.247 0.000 1.182 145 P CA 0.246 63.348 63.100 0.004 0.000 0.761 145 P CB 0.382 31.984 31.700 -0.163 0.000 0.795 146 G N 2.774 111.622 108.800 0.079 0.000 2.554 146 G HA2 0.125 4.085 3.960 -0.000 0.000 0.238 146 G HA3 0.125 4.085 3.960 -0.000 0.000 0.238 146 G C 0.410 175.278 174.900 -0.053 0.000 1.259 146 G CA -0.347 44.721 45.100 -0.054 0.000 0.843 146 G HN 0.625 nan 8.290 nan 0.000 0.582 147 D N 0.454 120.757 120.400 -0.162 0.000 2.563 147 D HA 0.016 4.655 4.640 -0.000 0.000 0.237 147 D C 1.200 177.435 176.300 -0.109 0.000 1.282 147 D CA -0.135 53.817 54.000 -0.080 0.000 0.816 147 D CB -0.093 40.696 40.800 -0.018 0.000 1.066 147 D HN 0.361 nan 8.370 nan 0.000 0.501 148 L N -0.087 121.055 121.223 -0.135 0.000 2.766 148 L HA 0.404 4.744 4.340 -0.000 0.000 0.242 148 L C 1.336 178.211 176.870 0.008 0.000 1.136 148 L CA 0.133 54.926 54.840 -0.078 0.000 0.933 148 L CB 0.222 42.214 42.059 -0.111 0.000 1.241 148 L HN 0.236 nan 8.230 nan 0.000 0.522 149 G N 1.805 110.620 108.800 0.025 0.000 2.601 149 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 149 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 149 G C -0.369 174.650 174.900 0.199 0.000 1.294 149 G CA 0.157 45.307 45.100 0.082 0.000 0.912 149 G HN 0.100 nan 8.290 nan 0.000 0.574 150 M N 2.939 122.624 119.600 0.142 0.000 2.103 150 M HA 0.555 5.035 4.480 -0.000 0.000 0.350 150 M C -2.102 174.230 176.300 0.052 0.000 1.100 150 M CA -2.949 52.406 55.300 0.091 0.000 1.042 150 M CB 1.244 33.876 32.600 0.053 0.000 1.368 150 M HN 0.473 nan 8.290 nan 0.000 0.404 151 P HA 0.470 nan 4.420 nan 0.000 0.279 151 P C -1.291 176.013 177.300 0.007 0.000 1.252 151 P CA -0.457 62.665 63.100 0.036 0.000 0.811 151 P CB 1.355 33.086 31.700 0.051 0.000 1.035 152 V N 0.856 120.774 119.914 0.006 0.000 2.789 152 V HA 0.503 4.623 4.120 -0.000 0.000 0.311 152 V C 0.477 176.565 176.094 -0.009 0.000 1.073 152 V CA -0.417 61.880 62.300 -0.006 0.000 0.921 152 V CB 1.695 33.513 31.823 -0.008 0.000 1.009 152 V HN 1.013 nan 8.190 nan 0.000 0.426 153 C N 1.579 120.868 119.300 -0.019 0.000 3.108 153 C HA 0.790 5.249 4.460 -0.000 0.000 0.321 153 C C -0.534 174.433 174.990 -0.039 0.000 1.357 153 C CA -0.815 58.194 59.018 -0.015 0.000 1.562 153 C CB 1.924 29.667 27.740 0.005 0.000 2.003 153 C HN 0.779 nan 8.230 nan 0.000 0.460 154 E N 0.897 121.081 120.200 -0.025 0.000 2.229 154 E HA 0.512 4.862 4.350 -0.000 0.000 0.283 154 E C 0.427 176.967 176.600 -0.101 0.000 1.030 154 E CA 0.414 56.782 56.400 -0.053 0.000 0.836 154 E CB 1.531 31.220 29.700 -0.019 0.000 1.068 154 E HN 0.976 nan 8.360 nan 0.000 0.401 155 G N 3.189 111.826 108.800 -0.271 0.000 2.887 155 G HA2 0.559 4.519 3.960 -0.000 0.000 0.277 155 G HA3 0.559 4.519 3.960 -0.000 0.000 0.277 155 G C -2.494 171.997 174.900 -0.681 0.000 1.346 155 G CA -1.130 43.571 45.100 -0.666 0.000 1.058 155 G HN 0.290 nan 8.290 nan 0.000 0.535 156 P HA 0.260 nan 4.420 nan 0.000 0.276 156 P C 0.576 177.591 177.300 -0.476 0.000 1.244 156 P CA 0.828 63.560 63.100 -0.612 0.000 0.801 156 P CB 0.992 32.305 31.700 -0.644 0.000 1.006 157 G N 0.840 109.546 108.800 -0.156 0.000 2.356 157 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.296 157 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.296 157 G C 0.842 175.746 174.900 0.006 0.000 1.022 157 G CA 0.743 45.848 45.100 0.007 0.000 0.961 157 G HN 1.075 nan 8.290 nan 0.000 0.510 158 G N -1.717 107.050 108.800 -0.053 0.000 2.198 158 G HA2 0.086 4.046 3.960 -0.000 0.000 0.260 158 G HA3 0.086 4.046 3.960 -0.000 0.000 0.260 158 G C 0.612 175.480 174.900 -0.054 0.000 1.025 158 G CA 1.184 46.260 45.100 -0.039 0.000 0.769 158 G HN 2.438 nan 8.290 nan 0.000 0.507 159 S N -0.701 114.919 115.700 -0.134 0.000 2.541 159 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 159 S C -0.081 174.432 174.600 -0.146 0.000 1.196 159 S CA -0.830 57.292 58.200 -0.130 0.000 1.062 159 S CB 2.078 65.141 63.200 -0.228 0.000 1.009 159 S HN 0.232 nan 8.310 nan 0.000 0.502 160 K N 3.364 123.714 120.400 -0.083 0.000 2.354 160 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 160 K C -0.793 175.772 176.600 -0.058 0.000 1.062 160 K CA -0.187 56.057 56.287 -0.072 0.000 0.971 160 K CB 0.862 33.334 32.500 -0.047 0.000 1.305 160 K HN 0.644 nan 8.250 nan 0.000 0.449 161 L N 1.999 123.166 121.223 -0.094 0.000 2.349 161 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 161 L C 0.326 177.173 176.870 -0.039 0.000 1.115 161 L CA -0.481 54.312 54.840 -0.079 0.000 0.820 161 L CB 1.125 43.098 42.059 -0.144 0.000 1.135 161 L HN 0.549 nan 8.230 nan 0.000 0.445 162 A N 3.265 126.081 122.820 -0.006 0.000 2.435 162 A HA 0.758 5.078 4.320 -0.000 0.000 0.304 162 A C -1.243 176.267 177.584 -0.124 0.000 1.064 162 A CA -0.553 51.474 52.037 -0.016 0.000 0.727 162 A CB 2.236 21.290 19.000 0.090 0.000 1.284 162 A HN 0.456 nan 8.150 nan 0.000 0.415 163 V N 2.069 121.840 119.914 -0.238 0.000 2.588 163 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 163 V C -0.149 175.613 176.094 -0.553 0.000 1.042 163 V CA -0.290 61.800 62.300 -0.349 0.000 0.877 163 V CB 0.847 32.556 31.823 -0.190 0.000 0.996 163 V HN 1.754 nan 8.190 nan 0.000 0.425 164 C N 5.687 124.665 119.300 -0.537 0.000 2.668 164 C HA 0.823 5.283 4.460 -0.000 0.000 0.355 164 C C -0.314 174.632 174.990 -0.074 0.000 1.277 164 C CA -0.983 57.825 59.018 -0.349 0.000 1.787 164 C CB 0.966 28.564 27.740 -0.237 0.000 2.233 164 C HN 0.848 nan 8.230 nan 0.000 0.495 165 I N 2.642 123.291 120.570 0.131 0.000 2.411 165 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 165 I C 1.154 177.322 176.117 0.084 0.000 1.012 165 I CA 0.591 61.948 61.300 0.095 0.000 1.119 165 I CB 1.696 39.752 38.000 0.093 0.000 1.261 165 I HN 1.229 nan 8.210 nan 0.000 0.448 166 S N 4.002 119.740 115.700 0.064 0.000 4.157 166 S HA -0.499 3.971 4.470 -0.000 0.000 0.538 166 S C 1.697 176.364 174.600 0.110 0.000 1.384 166 S CA 2.054 60.271 58.200 0.028 0.000 3.765 166 S CB -1.050 61.937 63.200 -0.354 0.000 1.819 166 S HN 0.885 nan 8.310 nan 0.000 0.455 167 H N 2.881 121.852 119.070 -0.165 0.000 2.390 167 H HA -0.043 4.512 4.556 -0.000 0.000 0.298 167 H C 1.739 177.191 175.328 0.206 0.000 1.106 167 H CA 2.448 58.551 56.048 0.091 0.000 1.297 167 H CB -0.944 28.889 29.762 0.119 0.000 1.375 167 H HN 0.607 nan 8.280 nan 0.000 0.509 168 D N -0.449 120.048 120.400 0.161 0.000 2.149 168 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 168 D C 2.278 178.607 176.300 0.047 0.000 1.001 168 D CA 1.563 55.668 54.000 0.175 0.000 0.849 168 D CB -0.956 40.028 40.800 0.307 0.000 0.939 168 D HN 0.639 nan 8.370 nan 0.000 0.449 169 G N -0.072 108.772 108.800 0.073 0.000 2.559 169 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.216 169 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.216 169 G C 1.321 176.225 174.900 0.008 0.000 1.126 169 G CA 0.188 45.325 45.100 0.063 0.000 0.778 169 G HN 0.142 nan 8.290 nan 0.000 0.543 170 M N 0.483 120.056 119.600 -0.045 0.000 2.561 170 M HA 0.281 4.761 4.480 -0.000 0.000 0.238 170 M C 0.112 176.329 176.300 -0.138 0.000 1.131 170 M CA 0.205 55.465 55.300 -0.068 0.000 1.046 170 M CB 0.069 32.650 32.600 -0.032 0.000 1.532 170 M HN -0.005 nan 8.290 nan 0.000 0.497 171 I N 2.638 123.082 120.570 -0.211 0.000 2.347 171 I HA 0.192 4.362 4.170 -0.000 0.000 0.283 171 I C -1.457 174.574 176.117 -0.143 0.000 1.058 171 I CA -2.025 59.104 61.300 -0.285 0.000 1.202 171 I CB 0.589 38.191 38.000 -0.663 0.000 1.386 171 I HN -0.089 nan 8.210 nan 0.000 0.475 172 P HA -0.147 nan 4.420 nan 0.000 0.218 172 P C 1.026 178.284 177.300 -0.069 0.000 1.148 172 P CA 1.316 64.396 63.100 -0.034 0.000 0.822 172 P CB 0.590 32.287 31.700 -0.005 0.000 0.784 173 E N -0.252 119.896 120.200 -0.086 0.000 2.118 173 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 173 E C 1.944 178.524 176.600 -0.033 0.000 0.992 173 E CA 0.759 57.119 56.400 -0.067 0.000 0.804 173 E CB -1.037 28.631 29.700 -0.055 0.000 0.741 173 E HN 0.138 nan 8.360 nan 0.000 0.458 174 L N 0.061 121.283 121.223 -0.002 0.000 2.109 174 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 174 L C 1.982 178.833 176.870 -0.031 0.000 1.086 174 L CA 1.719 56.608 54.840 0.081 0.000 0.760 174 L CB -0.720 41.468 42.059 0.214 0.000 0.910 174 L HN 0.109 nan 8.230 nan 0.000 0.437 175 A N -0.583 122.153 122.820 -0.139 0.000 1.930 175 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 175 A C 2.417 179.797 177.584 -0.340 0.000 1.175 175 A CA 1.516 53.270 52.037 -0.472 0.000 0.627 175 A CB -0.502 18.289 19.000 -0.348 0.000 0.815 175 A HN 0.422 nan 8.150 nan 0.000 0.443 176 R N 0.279 120.678 120.500 -0.168 0.000 2.081 176 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 176 R C 1.995 178.259 176.300 -0.061 0.000 1.131 176 R CA 2.006 58.040 56.100 -0.109 0.000 0.960 176 R CB -0.461 29.780 30.300 -0.099 0.000 0.856 176 R HN 0.518 nan 8.270 nan 0.000 0.436 177 E N -0.067 120.100 120.200 -0.054 0.000 2.110 177 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 177 E C 1.696 178.320 176.600 0.041 0.000 0.988 177 E CA 1.634 58.038 56.400 0.007 0.000 0.804 177 E CB -0.370 29.340 29.700 0.017 0.000 0.745 177 E HN 0.393 nan 8.360 nan 0.000 0.458 178 A N 0.850 123.646 122.820 -0.040 0.000 1.877 178 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 178 A C 2.467 180.028 177.584 -0.038 0.000 1.186 178 A CA 2.188 54.203 52.037 -0.036 0.000 0.620 178 A CB -1.122 17.830 19.000 -0.080 0.000 0.822 178 A HN 0.401 nan 8.150 nan 0.000 0.443 179 A N -2.041 120.725 122.820 -0.090 0.000 1.969 179 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 179 A C 2.089 179.676 177.584 0.005 0.000 1.169 179 A CA 1.525 53.525 52.037 -0.061 0.000 0.635 179 A CB -0.731 18.210 19.000 -0.098 0.000 0.810 179 A HN 0.688 nan 8.150 nan 0.000 0.445 180 Y N 0.571 120.826 120.300 -0.075 0.000 2.274 180 Y HA -0.107 4.442 4.550 -0.000 0.000 0.290 180 Y C 1.791 177.669 175.900 -0.037 0.000 1.145 180 Y CA 2.003 60.074 58.100 -0.048 0.000 1.203 180 Y CB -0.018 38.415 38.460 -0.044 0.000 0.984 180 Y HN 0.243 nan 8.280 nan 0.000 0.533 181 K N -0.905 119.515 120.400 0.033 0.000 2.417 181 K HA 0.250 4.569 4.320 -0.000 0.000 0.196 181 K C 0.915 177.480 176.600 -0.058 0.000 1.023 181 K CA 0.578 56.849 56.287 -0.027 0.000 1.122 181 K CB 0.267 32.789 32.500 0.038 0.000 0.850 181 K HN 0.435 nan 8.250 nan 0.000 0.521 182 G N 1.105 109.864 108.800 -0.068 0.000 2.192 182 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.193 182 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.193 182 G C 0.086 174.956 174.900 -0.049 0.000 0.999 182 G CA -0.339 44.719 45.100 -0.070 0.000 0.659 182 G HN 0.351 nan 8.290 nan 0.000 0.503 183 C N 2.185 121.466 119.300 -0.032 0.000 2.648 183 C HA 0.571 5.031 4.460 -0.000 0.000 0.415 183 C C 1.615 176.601 174.990 -0.007 0.000 1.366 183 C CA 0.652 59.665 59.018 -0.008 0.000 1.756 183 C CB -0.314 27.441 27.740 0.025 0.000 2.549 183 C HN 0.625 nan 8.230 nan 0.000 0.597 184 N N 3.416 122.126 118.700 0.017 0.000 2.227 184 N HA 0.143 4.882 4.740 -0.000 0.000 0.196 184 N C -0.712 174.885 175.510 0.145 0.000 1.142 184 N CA 0.084 53.164 53.050 0.051 0.000 0.887 184 N CB 0.329 38.834 38.487 0.030 0.000 1.022 184 N HN 0.381 nan 8.380 nan 0.000 0.500 185 V N 1.749 121.738 119.914 0.125 0.000 2.419 185 V HA 0.274 4.394 4.120 -0.000 0.000 0.287 185 V C -1.690 174.500 176.094 0.159 0.000 1.017 185 V CA -0.883 61.513 62.300 0.161 0.000 0.844 185 V CB 0.956 32.852 31.823 0.121 0.000 1.011 185 V HN 0.145 nan 8.190 nan 0.000 0.429 186 Y N 6.158 126.467 120.300 0.016 0.000 2.385 186 Y HA 0.627 5.177 4.550 -0.000 0.000 0.341 186 Y C -0.024 175.849 175.900 -0.045 0.000 0.965 186 Y CA -1.128 56.953 58.100 -0.031 0.000 1.180 186 Y CB 0.887 39.327 38.460 -0.035 0.000 1.139 186 Y HN 0.549 nan 8.280 nan 0.000 0.502 187 I N 6.702 127.080 120.570 -0.320 0.000 2.396 187 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 187 I C -0.073 175.776 176.117 -0.448 0.000 0.999 187 I CA -0.676 60.446 61.300 -0.297 0.000 1.310 187 I CB 1.319 39.204 38.000 -0.192 0.000 1.404 187 I HN 0.450 nan 8.210 nan 0.000 0.496 188 R N 7.659 127.990 120.500 -0.282 0.000 2.467 188 R HA 0.482 4.822 4.340 -0.000 0.000 0.299 188 R C -0.957 175.338 176.300 -0.008 0.000 1.120 188 R CA -0.554 55.425 56.100 -0.203 0.000 0.940 188 R CB 1.026 31.198 30.300 -0.214 0.000 1.161 188 R HN 0.764 nan 8.270 nan 0.000 0.506 189 I N 0.182 120.743 120.570 -0.015 0.000 2.440 189 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 189 I C -0.528 175.630 176.117 0.069 0.000 0.995 189 I CA -0.211 61.110 61.300 0.034 0.000 1.306 189 I CB 2.012 39.998 38.000 -0.024 0.000 1.407 189 I HN 0.375 nan 8.210 nan 0.000 0.501 190 S N 2.568 118.326 115.700 0.098 0.000 2.806 190 S HA 1.001 5.471 4.470 -0.000 0.000 0.306 190 S C -0.243 174.408 174.600 0.085 0.000 1.167 190 S CA -0.082 58.162 58.200 0.074 0.000 0.847 190 S CB 1.785 65.067 63.200 0.137 0.000 1.216 190 S HN 1.168 nan 8.310 nan 0.000 0.532 191 G N -0.389 108.477 108.800 0.110 0.000 2.529 191 G HA2 0.412 4.372 3.960 -0.000 0.000 0.238 191 G HA3 0.412 4.372 3.960 -0.000 0.000 0.238 191 G C -1.056 173.742 174.900 -0.169 0.000 1.207 191 G CA -0.308 44.748 45.100 -0.074 0.000 0.928 191 G HN 0.539 nan 8.290 nan 0.000 0.495 192 Y N 0.952 121.031 120.300 -0.368 0.000 2.976 192 Y HA 0.536 5.086 4.550 -0.000 0.000 0.214 192 Y C 1.881 177.484 175.900 -0.495 0.000 0.927 192 Y CA 1.404 59.168 58.100 -0.559 0.000 1.000 192 Y CB -0.264 37.821 38.460 -0.626 0.000 1.069 192 Y HN 0.715 nan 8.280 nan 0.000 0.462 196 V N 0.896 120.780 119.914 -0.051 0.000 3.372 196 V HA 0.141 4.260 4.120 -0.000 0.000 0.304 196 V C 1.194 177.203 176.094 -0.142 0.000 1.530 196 V CA 0.771 62.979 62.300 -0.152 0.000 1.080 196 V CB 0.666 32.216 31.823 -0.455 0.000 0.929 196 V HN 0.427 nan 8.190 nan 0.000 0.455 197 N N 0.947 119.594 118.700 -0.088 0.000 2.094 197 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 197 N C 1.321 176.865 175.510 0.056 0.000 1.023 197 N CA 2.394 55.422 53.050 -0.036 0.000 0.857 197 N CB 0.132 38.612 38.487 -0.012 0.000 1.013 197 N HN 0.479 nan 8.380 nan 0.000 0.426 198 D N -0.402 120.021 120.400 0.038 0.000 2.183 198 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 198 D C 1.660 177.990 176.300 0.049 0.000 0.969 198 D CA 0.808 54.836 54.000 0.046 0.000 0.842 198 D CB -0.201 40.615 40.800 0.028 0.000 0.957 198 D HN 0.424 nan 8.370 nan 0.000 0.484 199 Q N -0.973 118.846 119.800 0.033 0.000 2.378 199 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 199 Q C 1.576 177.597 176.000 0.035 0.000 0.954 199 Q CA 0.324 56.137 55.803 0.016 0.000 0.901 199 Q CB -0.139 28.594 28.738 -0.009 0.000 0.981 199 Q HN 0.371 nan 8.270 nan 0.000 0.483 200 W N 0.228 121.447 121.300 -0.136 0.000 2.409 200 W HA -0.079 4.581 4.660 -0.000 0.000 0.299 200 W C 1.195 177.686 176.519 -0.047 0.000 1.203 200 W CA 0.870 58.150 57.345 -0.109 0.000 1.298 200 W CB 0.134 29.521 29.460 -0.121 0.000 1.127 200 W HN 0.037 nan 8.180 nan 0.000 0.528 201 I N 0.236 120.898 120.570 0.153 0.000 2.202 201 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 201 I C 2.329 178.411 176.117 -0.059 0.000 1.091 201 I CA 1.146 62.465 61.300 0.032 0.000 1.368 201 I CB -1.824 36.222 38.000 0.077 0.000 1.058 201 I HN 0.062 nan 8.210 nan 0.000 0.410 202 L N 1.136 122.340 121.223 -0.032 0.000 1.989 202 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 202 L C 2.673 179.497 176.870 -0.076 0.000 1.071 202 L CA 2.802 57.615 54.840 -0.045 0.000 0.749 202 L CB -1.111 40.937 42.059 -0.018 0.000 0.890 202 L HN 0.444 nan 8.230 nan 0.000 0.431 203 T N -3.561 110.935 114.554 -0.097 0.000 2.904 203 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 203 T C 1.790 176.404 174.700 -0.143 0.000 1.059 203 T CA 0.982 63.022 62.100 -0.100 0.000 1.137 203 T CB -0.666 68.151 68.868 -0.084 0.000 0.879 203 T HN 0.317 nan 8.240 nan 0.000 0.467 204 N N 1.608 120.156 118.700 -0.252 0.000 2.223 204 N HA -0.010 4.730 4.740 -0.000 0.000 0.185 204 N C 2.048 177.475 175.510 -0.138 0.000 1.016 204 N CA 0.958 53.854 53.050 -0.257 0.000 0.863 204 N CB -0.261 37.970 38.487 -0.426 0.000 0.983 204 N HN 0.543 nan 8.380 nan 0.000 0.429 205 R N 0.204 120.631 120.500 -0.122 0.000 2.075 205 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 205 R C 2.380 178.633 176.300 -0.078 0.000 1.114 205 R CA 1.299 57.344 56.100 -0.091 0.000 0.972 205 R CB -0.169 30.074 30.300 -0.095 0.000 0.869 205 R HN 0.314 nan 8.270 nan 0.000 0.437 206 S N 0.968 116.600 115.700 -0.113 0.000 2.387 206 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 206 S C 1.651 176.122 174.600 -0.215 0.000 1.026 206 S CA 0.843 58.905 58.200 -0.231 0.000 0.972 206 S CB -0.283 62.792 63.200 -0.208 0.000 0.814 206 S HN 0.193 nan 8.310 nan 0.000 0.477 207 N N 2.818 121.478 118.700 -0.067 0.000 2.149 207 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 207 N C 1.903 177.389 175.510 -0.040 0.000 1.019 207 N CA 1.582 54.619 53.050 -0.021 0.000 0.857 207 N CB -0.924 37.587 38.487 0.039 0.000 0.997 207 N HN 0.638 nan 8.380 nan 0.000 0.426 208 A N 0.703 123.511 122.820 -0.019 0.000 1.855 208 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 208 A C 2.121 179.719 177.584 0.023 0.000 1.191 208 A CA 1.146 53.183 52.037 0.000 0.000 0.613 208 A CB -1.140 17.856 19.000 -0.006 0.000 0.829 208 A HN 0.610 nan 8.150 nan 0.000 0.442 209 W N 0.130 121.338 121.300 -0.154 0.000 2.388 209 W HA -0.166 4.494 4.660 -0.000 0.000 0.294 209 W C 1.819 178.319 176.519 -0.031 0.000 1.212 209 W CA 1.773 59.046 57.345 -0.119 0.000 1.271 209 W CB -0.456 28.907 29.460 -0.162 0.000 1.126 209 W HN 0.521 nan 8.180 nan 0.000 0.535 210 H N 0.453 119.406 119.070 -0.194 0.000 2.456 210 H HA -0.076 4.479 4.556 -0.000 0.000 0.296 210 H C 1.235 176.380 175.328 -0.304 0.000 1.079 210 H CA 1.433 57.309 56.048 -0.286 0.000 1.322 210 H CB -0.363 29.335 29.762 -0.108 0.000 1.388 210 H HN 0.282 nan 8.280 nan 0.000 0.538 211 N N -0.215 118.408 118.700 -0.129 0.000 2.170 211 N HA 0.074 4.814 4.740 -0.000 0.000 0.222 211 N C 0.080 175.488 175.510 -0.170 0.000 1.218 211 N CA -0.046 52.922 53.050 -0.136 0.000 0.889 211 N CB 1.539 39.952 38.487 -0.123 0.000 1.083 211 N HN 0.138 nan 8.380 nan 0.000 0.520 212 L N 1.162 122.259 121.223 -0.211 0.000 3.677 212 L HA -0.221 4.119 4.340 -0.000 0.000 0.464 212 L C -0.280 176.517 176.870 -0.120 0.000 1.278 212 L CA 0.587 55.310 54.840 -0.194 0.000 0.806 212 L CB -1.638 40.199 42.059 -0.369 0.000 1.610 212 L HN 0.315 nan 8.230 nan 0.000 0.867 213 M N -2.695 116.883 119.600 -0.037 0.000 2.593 213 M HA 0.587 5.067 4.480 -0.000 0.000 0.290 213 M C -0.540 175.798 176.300 0.063 0.000 1.244 213 M CA -1.012 54.304 55.300 0.026 0.000 0.857 213 M CB 1.675 34.283 32.600 0.013 0.000 1.738 213 M HN -0.075 nan 8.290 nan 0.000 0.461 214 Y N 0.873 121.227 120.300 0.090 0.000 2.379 214 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 214 Y C 0.757 176.694 175.900 0.061 0.000 1.238 214 Y CA 0.634 58.774 58.100 0.068 0.000 1.405 214 Y CB 1.011 39.494 38.460 0.038 0.000 1.310 214 Y HN 0.708 nan 8.280 nan 0.000 0.569 215 T N -0.491 114.174 114.554 0.185 0.000 2.841 215 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 215 T C -1.227 173.498 174.700 0.042 0.000 0.991 215 T CA -0.892 61.274 62.100 0.110 0.000 0.966 215 T CB 0.822 69.722 68.868 0.053 0.000 0.962 215 T HN 0.306 nan 8.240 nan 0.000 0.438 216 V N 3.272 123.186 119.914 0.000 0.000 2.378 216 V HA 0.660 4.780 4.120 -0.000 0.000 0.288 216 V C -0.167 175.886 176.094 -0.068 0.000 1.016 216 V CA -0.578 61.700 62.300 -0.036 0.000 0.840 216 V CB 1.316 33.116 31.823 -0.039 0.000 0.994 216 V HN 1.112 nan 8.190 nan 0.000 0.431 217 S N 3.387 119.057 115.700 -0.049 0.000 2.548 217 S HA 0.822 5.292 4.470 -0.000 0.000 0.286 217 S C -0.901 173.863 174.600 0.274 0.000 1.098 217 S CA -0.697 57.503 58.200 0.001 0.000 0.930 217 S CB 2.335 65.331 63.200 -0.339 0.000 1.070 217 S HN 0.602 nan 8.310 nan 0.000 0.480 218 V N 2.524 122.670 119.914 0.385 0.000 2.777 218 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 218 V C -1.330 174.903 176.094 0.231 0.000 1.112 218 V CA -0.610 61.887 62.300 0.328 0.000 0.917 218 V CB 2.163 34.055 31.823 0.115 0.000 1.018 218 V HN 0.950 nan 8.190 nan 0.000 0.426 219 N N 3.721 122.413 118.700 -0.014 0.000 2.443 219 N HA 0.664 5.403 4.740 -0.000 0.000 0.293 219 N C -0.436 175.065 175.510 -0.014 0.000 1.159 219 N CA -0.584 52.373 53.050 -0.155 0.000 0.904 219 N CB 1.524 39.635 38.487 -0.626 0.000 1.214 219 N HN 0.670 nan 8.380 nan 0.000 0.513 220 L N 1.343 122.603 121.223 0.062 0.000 2.425 220 L HA 0.535 4.875 4.340 -0.000 0.000 0.225 220 L C -0.394 176.550 176.870 0.123 0.000 1.222 220 L CA 0.161 55.082 54.840 0.134 0.000 0.832 220 L CB 0.205 42.394 42.059 0.217 0.000 1.238 220 L HN 0.702 nan 8.230 nan 0.000 0.533 221 A N 0.093 122.950 122.820 0.062 0.000 2.466 221 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 221 A C -0.320 177.139 177.584 -0.207 0.000 1.234 221 A CA 0.258 52.253 52.037 -0.070 0.000 0.752 221 A CB 0.393 19.254 19.000 -0.233 0.000 1.153 221 A HN 0.834 nan 8.150 nan 0.000 0.458 222 G N -0.105 108.453 108.800 -0.404 0.000 2.827 222 G HA2 0.571 4.531 3.960 -0.000 0.000 0.296 222 G HA3 0.571 4.531 3.960 -0.000 0.000 0.296 222 G C -0.432 173.954 174.900 -0.856 0.000 1.362 222 G CA 0.290 45.116 45.100 -0.457 0.000 0.809 222 G HN 1.488 nan 8.290 nan 0.000 0.522 223 Y N -2.850 117.310 120.300 -0.233 0.000 2.840 223 Y HA 0.357 4.907 4.550 -0.000 0.000 0.252 223 Y C 1.012 176.967 175.900 0.092 0.000 1.150 223 Y CA 1.010 59.100 58.100 -0.016 0.000 1.193 223 Y CB 0.338 38.846 38.460 0.080 0.000 1.386 223 Y HN 0.402 nan 8.280 nan 0.000 0.483 224 D N 1.234 121.029 120.400 -1.008 0.000 2.355 224 D HA 0.027 4.667 4.640 -0.000 0.000 0.218 224 D C -0.581 175.503 176.300 -0.360 0.000 1.004 224 D CA 0.398 53.798 54.000 -1.000 0.000 0.880 224 D CB -0.051 40.062 40.800 -1.145 0.000 0.911 224 D HN 0.423 nan 8.370 nan 0.000 0.528 225 N N 0.847 119.447 118.700 -0.167 0.000 2.645 225 N HA 0.056 4.796 4.740 -0.000 0.000 0.233 225 N C -0.057 175.407 175.510 -0.077 0.000 1.058 225 N CA -0.026 53.005 53.050 -0.031 0.000 0.942 225 N CB 2.320 41.011 38.487 0.340 0.000 1.210 225 N HN -0.101 nan 8.380 nan 0.000 0.512 226 V N 2.510 122.312 119.914 -0.187 0.000 3.486 226 V HA 0.185 4.305 4.120 -0.000 0.000 0.335 226 V C -0.740 175.307 176.094 -0.078 0.000 1.506 226 V CA -0.478 61.753 62.300 -0.115 0.000 1.206 226 V CB -0.338 31.411 31.823 -0.123 0.000 1.049 226 V HN 0.437 nan 8.190 nan 0.000 0.502 227 F N 0.575 120.477 119.950 -0.080 0.000 2.404 227 F HA 0.565 5.091 4.527 -0.000 0.000 0.345 227 F C -0.029 175.572 175.800 -0.331 0.000 1.110 227 F CA -0.817 57.029 58.000 -0.257 0.000 1.130 227 F CB 0.767 39.730 39.000 -0.062 0.000 1.129 227 F HN 0.214 nan 8.300 nan 0.000 0.500 228 Y N 4.817 124.851 120.300 -0.442 0.000 3.040 228 Y HA 0.178 4.728 4.550 -0.000 0.000 0.356 228 Y C -1.259 173.952 175.900 -1.148 0.000 1.096 228 Y CA -0.467 57.227 58.100 -0.678 0.000 2.058 228 Y CB -1.627 36.511 38.460 -0.536 0.000 2.215 228 Y HN 0.522 nan 8.280 nan 0.000 0.404 229 Y N -0.155 119.480 120.300 -1.109 0.000 2.265 229 Y HA 0.257 4.807 4.550 -0.000 0.000 0.324 229 Y C -0.728 174.853 175.900 -0.532 0.000 1.197 229 Y CA -1.283 56.322 58.100 -0.824 0.000 1.318 229 Y CB -0.048 37.869 38.460 -0.905 0.000 1.223 229 Y HN 0.182 nan 8.280 nan 0.000 0.419 230 F N -0.466 119.440 119.950 -0.072 0.000 1.806 230 F HA 0.371 4.898 4.527 -0.000 0.000 0.245 230 F C 1.696 177.445 175.800 -0.085 0.000 1.158 230 F CA 0.416 58.405 58.000 -0.018 0.000 1.289 230 F CB -0.432 38.556 39.000 -0.021 0.000 1.718 230 F HN 0.404 nan 8.300 nan 0.000 0.480 231 G N 1.790 110.645 108.800 0.092 0.000 2.368 231 G HA2 0.139 4.099 3.960 -0.000 0.000 0.233 231 G HA3 0.139 4.099 3.960 -0.000 0.000 0.233 231 G C 0.668 175.532 174.900 -0.060 0.000 1.267 231 G CA 0.010 45.051 45.100 -0.099 0.000 0.873 231 G HN 0.260 nan 8.290 nan 0.000 0.539 232 E N 1.135 121.243 120.200 -0.153 0.000 2.083 232 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 232 E C 1.367 178.083 176.600 0.194 0.000 0.950 232 E CA 0.888 57.339 56.400 0.085 0.000 0.849 232 E CB -0.088 29.757 29.700 0.242 0.000 0.827 232 E HN 1.243 nan 8.360 nan 0.000 0.465 233 G N 2.653 111.650 108.800 0.328 0.000 3.292 233 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.636 233 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.636 233 G C -0.551 174.484 174.900 0.225 0.000 1.069 233 G CA 0.275 45.529 45.100 0.257 0.000 0.890 233 G HN 0.147 nan 8.290 nan 0.000 0.427 234 Q N 1.110 121.022 119.800 0.186 0.000 2.323 234 Q HA 0.710 5.050 4.340 -0.000 0.000 0.271 234 Q C -0.564 175.439 176.000 0.005 0.000 1.048 234 Q CA -1.098 54.751 55.803 0.076 0.000 0.792 234 Q CB 1.573 30.325 28.738 0.023 0.000 1.280 234 Q HN 0.597 nan 8.270 nan 0.000 0.441 235 I N 3.258 123.831 120.570 0.004 0.000 2.389 235 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 235 I C -0.830 175.293 176.117 0.010 0.000 0.999 235 I CA -0.740 60.561 61.300 0.001 0.000 1.129 235 I CB 1.468 39.457 38.000 -0.018 0.000 1.288 235 I HN 0.621 nan 8.210 nan 0.000 0.444 236 C N 4.895 124.207 119.300 0.021 0.000 2.417 236 C HA 0.402 4.862 4.460 -0.000 0.000 0.324 236 C C 0.563 175.519 174.990 -0.056 0.000 1.240 236 C CA -0.775 58.229 59.018 -0.024 0.000 1.632 236 C CB 1.006 28.713 27.740 -0.054 0.000 2.241 236 C HN 0.696 nan 8.230 nan 0.000 0.499 237 N N 0.657 119.247 118.700 -0.184 0.000 2.326 237 N HA 0.134 4.874 4.740 -0.000 0.000 0.239 237 N C 0.818 176.004 175.510 -0.540 0.000 1.301 237 N CA -0.409 52.342 53.050 -0.498 0.000 0.909 237 N CB 0.219 38.447 38.487 -0.432 0.000 1.156 237 N HN 0.618 nan 8.380 nan 0.000 0.462 238 F N -0.653 118.902 119.950 -0.659 0.000 2.451 238 F HA 0.069 4.595 4.527 -0.000 0.000 0.299 238 F C 1.285 177.019 175.800 -0.109 0.000 1.101 238 F CA 0.468 58.229 58.000 -0.398 0.000 1.436 238 F CB -0.455 38.283 39.000 -0.436 0.000 1.074 238 F HN 0.422 nan 8.300 nan 0.000 0.553 239 D N -0.712 119.420 120.400 -0.446 0.000 2.328 239 D HA 0.233 4.873 4.640 -0.000 0.000 0.221 239 D C 1.861 178.220 176.300 0.098 0.000 1.072 239 D CA 0.407 54.468 54.000 0.102 0.000 0.850 239 D CB 0.006 40.775 40.800 -0.051 0.000 0.922 239 D HN 0.455 nan 8.370 nan 0.000 0.516 240 G N -0.376 108.415 108.800 -0.015 0.000 2.217 240 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 240 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 240 G C 0.444 175.269 174.900 -0.125 0.000 0.990 240 G CA 0.202 45.273 45.100 -0.050 0.000 0.627 240 G HN 0.430 nan 8.290 nan 0.000 0.522 241 T N 2.932 117.390 114.554 -0.161 0.000 2.817 241 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 241 T C 0.706 175.344 174.700 -0.102 0.000 0.958 241 T CA 0.884 62.902 62.100 -0.137 0.000 1.157 241 T CB 0.938 69.720 68.868 -0.144 0.000 0.898 241 T HN 0.292 nan 8.240 nan 0.000 0.536 242 T N 5.233 119.743 114.554 -0.073 0.000 2.799 242 T HA 0.163 4.513 4.350 -0.000 0.000 0.296 242 T C 1.486 176.170 174.700 -0.026 0.000 0.947 242 T CA -0.288 61.786 62.100 -0.043 0.000 1.141 242 T CB 0.352 69.203 68.868 -0.028 0.000 0.891 242 T HN 0.425 nan 8.240 nan 0.000 0.533 243 L N 3.210 124.426 121.223 -0.013 0.000 2.286 243 L HA 0.256 4.596 4.340 -0.000 0.000 0.203 243 L C 0.263 177.139 176.870 0.010 0.000 1.068 243 L CA 0.315 55.156 54.840 0.001 0.000 0.811 243 L CB 0.257 42.323 42.059 0.011 0.000 0.989 243 L HN 0.374 nan 8.230 nan 0.000 0.467 244 V N -0.366 119.555 119.914 0.013 0.000 2.760 244 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 244 V C -1.193 174.931 176.094 0.049 0.000 1.077 244 V CA -0.613 61.703 62.300 0.027 0.000 0.910 244 V CB 2.024 33.853 31.823 0.010 0.000 1.008 244 V HN 0.076 nan 8.190 nan 0.000 0.424 245 Q N 1.813 121.660 119.800 0.078 0.000 2.285 245 Q HA 0.711 5.051 4.340 -0.000 0.000 0.269 245 Q C -0.285 175.814 176.000 0.166 0.000 1.030 245 Q CA 0.011 55.881 55.803 0.112 0.000 0.788 245 Q CB 2.101 30.896 28.738 0.095 0.000 1.266 245 Q HN 1.012 nan 8.270 nan 0.000 0.438 246 G N 1.830 110.739 108.800 0.182 0.000 2.462 246 G HA2 0.456 4.416 3.960 -0.000 0.000 0.319 246 G HA3 0.456 4.416 3.960 -0.000 0.000 0.319 246 G C -0.637 174.437 174.900 0.291 0.000 1.171 246 G CA -0.179 45.058 45.100 0.229 0.000 0.920 246 G HN 0.661 nan 8.290 nan 0.000 0.499 247 H N -0.247 118.885 119.070 0.103 0.000 2.689 247 H HA 0.628 5.184 4.556 -0.000 0.000 0.240 247 H C 0.577 175.983 175.328 0.129 0.000 1.561 247 H CA -0.032 56.084 56.048 0.113 0.000 1.600 247 H CB 0.396 30.227 29.762 0.115 0.000 1.620 247 H HN 0.354 nan 8.280 nan 0.000 0.865 251 W N -0.681 120.564 121.300 -0.092 0.000 1.839 251 W HA -0.189 4.471 4.660 0.000 0.000 0.248 251 W C 0.455 176.979 176.519 0.009 0.000 0.999 251 W CA 0.762 58.087 57.345 -0.034 0.000 0.444 251 W CB -1.262 28.155 29.460 -0.072 0.000 2.008 251 W HN 0.493 nan 8.180 nan 0.000 1.324 252 E N 1.154 121.470 120.200 0.193 0.000 2.480 252 E HA 0.147 4.497 4.350 -0.000 0.000 0.258 252 E C 0.244 176.923 176.600 0.131 0.000 0.984 252 E CA 0.315 56.803 56.400 0.148 0.000 0.930 252 E CB 0.208 29.981 29.700 0.122 0.000 0.936 252 E HN 0.088 nan 8.360 nan 0.000 0.466 253 I N 3.702 124.341 120.570 0.114 0.000 2.354 253 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 253 I C -0.373 175.749 176.117 0.009 0.000 0.989 253 I CA -0.794 60.536 61.300 0.051 0.000 1.188 253 I CB 1.573 39.605 38.000 0.052 0.000 1.342 253 I HN 0.158 nan 8.210 nan 0.000 0.457 254 V N 5.606 125.501 119.914 -0.031 0.000 2.347 254 V HA 0.400 4.520 4.120 -0.000 0.000 0.280 254 V C 0.334 176.357 176.094 -0.118 0.000 1.021 254 V CA -0.290 61.989 62.300 -0.034 0.000 0.847 254 V CB 1.559 33.389 31.823 0.012 0.000 0.990 254 V HN 0.905 nan 8.190 nan 0.000 0.444 255 T N 1.580 116.055 114.554 -0.133 0.000 2.926 255 T HA 0.976 5.325 4.350 -0.000 0.000 0.289 255 T C -0.113 174.507 174.700 -0.133 0.000 1.054 255 T CA -0.461 61.521 62.100 -0.197 0.000 1.015 255 T CB 2.288 70.967 68.868 -0.315 0.000 1.167 255 T HN 1.234 nan 8.240 nan 0.000 0.526 256 G N 0.122 108.817 108.800 -0.175 0.000 2.404 256 G HA2 0.430 4.390 3.960 -0.000 0.000 0.298 256 G HA3 0.430 4.390 3.960 -0.000 0.000 0.298 256 G C -1.759 172.955 174.900 -0.311 0.000 1.577 256 G CA -0.951 44.040 45.100 -0.181 0.000 0.847 256 G HN 0.818 nan 8.290 nan 0.000 0.598 257 E N 0.323 120.323 120.200 -0.334 0.000 2.313 257 E HA 0.401 4.751 4.350 -0.000 0.000 0.276 257 E C -0.101 175.923 176.600 -0.959 0.000 1.031 257 E CA -0.445 55.623 56.400 -0.553 0.000 0.857 257 E CB 1.542 31.038 29.700 -0.340 0.000 1.040 257 E HN 0.228 nan 8.360 nan 0.000 0.408 258 I N 3.321 123.161 120.570 -1.216 0.000 2.404 258 I HA 0.197 4.367 4.170 -0.000 0.000 0.293 258 I C -0.817 174.631 176.117 -1.115 0.000 0.992 258 I CA -0.855 59.610 61.300 -1.392 0.000 1.149 258 I CB 0.724 37.823 38.000 -1.501 0.000 1.315 258 I HN 0.481 nan 8.210 nan 0.000 0.446 259 Y N 6.120 126.156 120.300 -0.440 0.000 2.805 259 Y HA 0.381 4.931 4.550 -0.000 0.000 0.339 259 Y C -1.834 174.083 175.900 0.029 0.000 1.012 259 Y CA -2.700 55.341 58.100 -0.099 0.000 1.262 259 Y CB 0.422 38.913 38.460 0.051 0.000 1.100 259 Y HN 0.396 nan 8.280 nan 0.000 0.559 260 P HA -0.181 nan 4.420 nan 0.000 0.219 260 P C 1.637 178.995 177.300 0.097 0.000 1.146 260 P CA 1.209 64.386 63.100 0.128 0.000 0.808 260 P CB 0.540 32.291 31.700 0.084 0.000 0.779 261 K N -0.422 120.032 120.400 0.090 0.000 2.097 261 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 261 K C 1.855 178.434 176.600 -0.035 0.000 1.050 261 K CA 1.444 57.744 56.287 0.021 0.000 0.938 261 K CB -0.783 31.737 32.500 0.033 0.000 0.718 261 K HN -0.064 nan 8.250 nan 0.000 0.442 262 M N -0.117 119.498 119.600 0.025 0.000 2.229 262 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 262 M C 2.178 178.124 176.300 -0.589 0.000 1.063 262 M CA 1.612 56.861 55.300 -0.085 0.000 1.114 262 M CB -1.317 31.407 32.600 0.208 0.000 1.387 262 M HN 0.217 nan 8.290 nan 0.000 0.420 263 A N 0.436 122.936 122.820 -0.534 0.000 1.897 263 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 263 A C 1.922 179.182 177.584 -0.540 0.000 1.181 263 A CA 1.529 53.065 52.037 -0.834 0.000 0.620 263 A CB -0.552 18.291 19.000 -0.262 0.000 0.821 263 A HN 0.360 nan 8.150 nan 0.000 0.443 264 D N 0.397 120.624 120.400 -0.288 0.000 2.117 264 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 264 D C 1.467 177.626 176.300 -0.234 0.000 0.987 264 D CA 1.159 55.031 54.000 -0.213 0.000 0.829 264 D CB -0.366 40.362 40.800 -0.121 0.000 0.961 264 D HN 0.332 nan 8.370 nan 0.000 0.460 265 N N 0.705 119.262 118.700 -0.238 0.000 2.244 265 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 265 N C 1.686 177.050 175.510 -0.243 0.000 1.016 265 N CA 1.036 53.976 53.050 -0.183 0.000 0.866 265 N CB -0.294 38.124 38.487 -0.115 0.000 0.980 265 N HN 0.121 nan 8.380 nan 0.000 0.430 266 A N 1.130 123.650 122.820 -0.500 0.000 1.930 266 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 266 A C 2.171 179.398 177.584 -0.596 0.000 1.175 266 A CA 1.015 52.560 52.037 -0.821 0.000 0.627 266 A CB -0.319 17.823 19.000 -1.430 0.000 0.815 266 A HN 0.205 nan 8.150 nan 0.000 0.443 267 R N -0.759 119.479 120.500 -0.436 0.000 2.189 267 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 267 R C 1.608 177.800 176.300 -0.181 0.000 1.074 267 R CA 0.923 56.860 56.100 -0.272 0.000 0.991 267 R CB -0.231 29.931 30.300 -0.230 0.000 0.883 267 R HN 0.502 nan 8.270 nan 0.000 0.457 268 L N -0.837 120.290 121.223 -0.160 0.000 2.316 268 L HA 0.031 4.370 4.340 -0.000 0.000 0.207 268 L C 2.255 179.088 176.870 -0.062 0.000 1.070 268 L CA 0.828 55.598 54.840 -0.117 0.000 0.820 268 L CB -0.035 41.963 42.059 -0.102 0.000 0.992 268 L HN 0.187 nan 8.230 nan 0.000 0.466 269 S N -2.070 113.637 115.700 0.011 0.000 2.475 269 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 269 S C 0.425 175.146 174.600 0.202 0.000 1.042 269 S CA -0.531 57.725 58.200 0.093 0.000 0.935 269 S CB -0.279 62.997 63.200 0.126 0.000 0.801 269 S HN 0.149 nan 8.310 nan 0.000 0.509 270 W N 2.154 123.421 121.300 -0.056 0.000 2.170 270 W HA 0.573 5.233 4.660 -0.000 0.000 0.342 270 W C 1.409 177.902 176.519 -0.043 0.000 1.294 270 W CA 0.299 57.628 57.345 -0.026 0.000 1.246 270 W CB 0.150 29.605 29.460 -0.007 0.000 1.156 270 W HN 0.316 nan 8.180 nan 0.000 0.572 271 G N 0.906 109.786 108.800 0.134 0.000 2.639 271 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.201 271 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.201 271 G C 1.204 176.155 174.900 0.084 0.000 1.260 271 G CA -0.103 45.039 45.100 0.071 0.000 0.749 271 G HN 0.414 nan 8.290 nan 0.000 0.611 272 L N 0.582 121.824 121.223 0.032 0.000 1.978 272 L HA -0.061 4.278 4.340 -0.000 0.000 0.218 272 L C 1.775 178.708 176.870 0.106 0.000 1.075 272 L CA 1.285 56.150 54.840 0.042 0.000 0.767 272 L CB -0.152 41.899 42.059 -0.014 0.000 0.890 272 L HN 0.157 nan 8.230 nan 0.000 0.434 273 E N -0.060 120.233 120.200 0.154 0.000 2.411 273 E HA 0.053 4.403 4.350 -0.000 0.000 0.204 273 E C -0.141 176.607 176.600 0.246 0.000 1.059 273 E CA -0.069 56.476 56.400 0.243 0.000 1.112 273 E CB -0.251 29.689 29.700 0.400 0.000 1.168 273 E HN 0.215 nan 8.360 nan 0.000 0.445 274 N N 1.421 120.257 118.700 0.226 0.000 3.193 274 N HA 0.043 4.783 4.740 -0.000 0.000 0.312 274 N C 0.492 176.068 175.510 0.110 0.000 1.261 274 N CA 0.055 53.204 53.050 0.165 0.000 1.208 274 N CB -0.355 38.228 38.487 0.159 0.000 1.471 274 N HN 0.262 nan 8.380 nan 0.000 0.548 275 N N 0.666 119.373 118.700 0.012 0.000 2.166 275 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 275 N C 1.794 177.310 175.510 0.010 0.000 1.019 275 N CA 0.653 53.703 53.050 -0.001 0.000 0.856 275 N CB 0.275 38.714 38.487 -0.080 0.000 0.993 275 N HN 0.430 nan 8.380 nan 0.000 0.426 276 I N -0.057 120.509 120.570 -0.007 0.000 2.361 276 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 276 I C 1.886 178.075 176.117 0.120 0.000 1.133 276 I CA 1.165 62.479 61.300 0.023 0.000 1.413 276 I CB 0.037 38.033 38.000 -0.008 0.000 1.073 276 I HN 0.204 nan 8.210 nan 0.000 0.424 277 Y N 1.535 121.856 120.300 0.034 0.000 2.314 277 Y HA -0.124 4.425 4.550 -0.000 0.000 0.294 277 Y C 2.276 178.281 175.900 0.175 0.000 1.119 277 Y CA 1.299 59.461 58.100 0.103 0.000 1.179 277 Y CB -0.318 38.160 38.460 0.029 0.000 1.025 277 Y HN 0.189 nan 8.280 nan 0.000 0.541 278 N N 0.743 119.528 118.700 0.142 0.000 2.205 278 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 278 N C 1.873 177.377 175.510 -0.010 0.000 1.015 278 N CA 1.422 54.511 53.050 0.065 0.000 0.862 278 N CB -0.673 37.868 38.487 0.091 0.000 0.986 278 N HN 0.410 nan 8.380 nan 0.000 0.429 279 L N 0.720 121.933 121.223 -0.017 0.000 2.081 279 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 279 L C 1.809 178.619 176.870 -0.100 0.000 1.080 279 L CA 1.863 56.671 54.840 -0.053 0.000 0.754 279 L CB -0.813 41.215 42.059 -0.052 0.000 0.893 279 L HN 0.166 nan 8.230 nan 0.000 0.433 280 G N -3.413 105.296 108.800 -0.152 0.000 3.020 280 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 280 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 280 G C -0.096 174.450 174.900 -0.590 0.000 1.144 280 G CA 0.116 45.017 45.100 -0.331 0.000 0.760 280 G HN 0.601 nan 8.290 nan 0.000 0.548 281 H N -0.039 118.896 119.070 -0.226 0.000 2.674 281 H HA 0.367 4.923 4.556 -0.000 0.000 0.235 281 H C 0.763 176.023 175.328 -0.114 0.000 1.330 281 H CA -0.906 55.021 56.048 -0.203 0.000 1.052 281 H CB 0.274 29.733 29.762 -0.506 0.000 1.954 281 H HN 0.062 nan 8.280 nan 0.000 0.566 290 G N 0.158 108.969 108.800 0.019 0.000 2.829 290 G HA2 0.217 4.177 3.960 -0.000 0.000 0.628 290 G HA3 0.217 4.177 3.960 -0.000 0.000 0.628 290 G C -0.371 174.417 174.900 -0.187 0.000 1.412 290 G CA 0.017 45.102 45.100 -0.025 0.000 0.864 290 G HN 0.996 nan 8.290 nan 0.000 0.544 291 E N -0.369 119.748 120.200 -0.139 0.000 2.152 291 E HA 0.492 4.842 4.350 -0.000 0.000 0.285 291 E C 1.243 177.764 176.600 -0.131 0.000 1.043 291 E CA -0.084 56.215 56.400 -0.169 0.000 0.839 291 E CB 0.057 29.704 29.700 -0.088 0.000 1.069 291 E HN 0.568 nan 8.360 nan 0.000 0.399 292 H N 2.004 121.010 119.070 -0.108 0.000 2.524 292 H HA -0.006 4.550 4.556 -0.000 0.000 0.282 292 H C -0.066 175.185 175.328 -0.129 0.000 1.016 292 H CA 0.478 56.431 56.048 -0.159 0.000 1.270 292 H CB 0.488 30.171 29.762 -0.131 0.000 1.394 292 H HN 0.385 nan 8.280 nan 0.000 0.568 293 D N 0.019 120.423 120.400 0.006 0.000 2.280 293 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 293 D C 0.567 176.839 176.300 -0.046 0.000 1.129 293 D CA -0.170 53.815 54.000 -0.027 0.000 0.848 293 D CB 1.323 42.107 40.800 -0.026 0.000 1.107 293 D HN 0.228 nan 8.370 nan 0.000 0.471 294 A N 2.820 125.605 122.820 -0.059 0.000 2.147 294 A HA 0.457 4.776 4.320 -0.000 0.000 0.211 294 A C 1.212 178.759 177.584 -0.062 0.000 1.160 294 A CA 0.573 52.573 52.037 -0.061 0.000 0.781 294 A CB -0.424 18.533 19.000 -0.071 0.000 0.842 294 A HN 1.045 nan 8.150 nan 0.000 0.475 295 G N 0.716 109.472 108.800 -0.075 0.000 2.788 295 G HA2 0.054 4.014 3.960 -0.000 0.000 0.249 295 G HA3 0.054 4.014 3.960 -0.000 0.000 0.249 295 G C 0.109 174.943 174.900 -0.109 0.000 1.008 295 G CA -0.335 44.707 45.100 -0.097 0.000 1.220 295 G HN 1.798 nan 8.290 nan 0.000 0.506 296 L N -1.251 119.893 121.223 -0.132 0.000 3.844 296 L HA -0.169 4.171 4.340 -0.000 0.000 0.580 296 L C 0.596 177.348 176.870 -0.196 0.000 1.156 296 L CA 0.963 55.713 54.840 -0.151 0.000 0.848 296 L CB -2.473 39.524 42.059 -0.103 0.000 1.283 296 L HN 1.270 nan 8.230 nan 0.000 0.803 297 T N -1.151 113.190 114.554 -0.355 0.000 2.856 297 T HA 0.694 5.044 4.350 -0.000 0.000 0.283 297 T C 0.220 174.451 174.700 -0.781 0.000 1.008 297 T CA -0.222 61.600 62.100 -0.462 0.000 0.997 297 T CB 1.867 70.456 68.868 -0.465 0.000 0.992 297 T HN 1.062 nan 8.240 nan 0.000 0.454 301 D N 1.585 121.978 120.400 -0.012 0.000 2.117 301 D HA -0.097 4.542 4.640 -0.000 0.000 0.198 301 D C 1.712 178.057 176.300 0.075 0.000 0.982 301 D CA 0.874 54.882 54.000 0.014 0.000 0.828 301 D CB 0.071 40.856 40.800 -0.025 0.000 0.967 301 D HN 0.164 nan 8.370 nan 0.000 0.464 302 L N 1.172 122.479 121.223 0.140 0.000 2.012 302 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 302 L C 2.107 179.021 176.870 0.072 0.000 1.073 302 L CA 1.844 56.783 54.840 0.165 0.000 0.748 302 L CB -0.848 41.328 42.059 0.196 0.000 0.891 302 L HN -0.005 nan 8.230 nan 0.000 0.431 303 A N -0.663 122.181 122.820 0.040 0.000 1.940 303 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 303 A C 2.262 179.855 177.584 0.016 0.000 1.176 303 A CA 1.766 53.811 52.037 0.013 0.000 0.631 303 A CB -1.030 17.966 19.000 -0.007 0.000 0.814 303 A HN 0.577 nan 8.150 nan 0.000 0.446 304 A N -2.044 120.789 122.820 0.021 0.000 2.275 304 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 304 A C 1.650 179.251 177.584 0.029 0.000 1.201 304 A CA 1.088 53.137 52.037 0.020 0.000 0.843 304 A CB -0.815 18.194 19.000 0.015 0.000 0.873 304 A HN 1.923 nan 8.150 nan 0.000 0.492 305 G N 0.538 109.364 108.800 0.043 0.000 2.160 305 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.244 305 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.244 305 G C 0.316 175.252 174.900 0.060 0.000 1.022 305 G CA 0.620 45.750 45.100 0.050 0.000 0.741 305 G HN 1.018 nan 8.290 nan 0.000 0.508 306 K N -0.771 119.672 120.400 0.070 0.000 2.676 306 K HA 0.368 4.688 4.320 -0.000 0.000 0.205 306 K C 0.342 176.985 176.600 0.073 0.000 1.084 306 K CA -0.988 55.334 56.287 0.058 0.000 1.057 306 K CB 0.452 32.968 32.500 0.027 0.000 0.791 306 K HN 0.290 nan 8.250 nan 0.000 0.484 307 Y N 3.188 123.478 120.300 -0.017 0.000 2.815 307 Y HA -0.106 4.444 4.550 -0.000 0.000 0.346 307 Y C -0.480 175.390 175.900 -0.049 0.000 1.267 307 Y CA 0.773 58.856 58.100 -0.029 0.000 1.604 307 Y CB 0.354 38.810 38.460 -0.008 0.000 1.218 307 Y HN 0.202 nan 8.280 nan 0.000 0.527 308 K N 7.483 127.721 120.400 -0.271 0.000 2.541 308 K HA 0.419 4.739 4.320 -0.000 0.000 0.250 308 K C -1.720 174.632 176.600 -0.414 0.000 0.950 308 K CA -0.653 55.500 56.287 -0.224 0.000 0.805 308 K CB 0.862 33.286 32.500 -0.127 0.000 1.166 308 K HN 0.709 nan 8.250 nan 0.000 0.430 309 L N 5.718 126.664 121.223 -0.460 0.000 2.375 309 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 309 L C -1.593 174.889 176.870 -0.647 0.000 1.107 309 L CA -2.080 52.300 54.840 -0.767 0.000 0.806 309 L CB 0.933 42.315 42.059 -1.130 0.000 1.146 309 L HN 0.569 nan 8.230 nan 0.000 0.447 310 P HA -0.129 nan 4.420 nan 0.000 0.222 310 P C 0.471 177.757 177.300 -0.024 0.000 1.147 310 P CA 1.078 64.055 63.100 -0.204 0.000 0.790 310 P CB 0.022 31.706 31.700 -0.027 0.000 0.780 311 W N -1.375 119.961 121.300 0.060 0.000 3.123 311 W HA 0.439 5.099 4.660 -0.000 0.000 0.383 311 W C 1.021 177.596 176.519 0.094 0.000 1.102 311 W CA -0.457 56.946 57.345 0.097 0.000 1.865 311 W CB -1.109 28.401 29.460 0.084 0.000 1.111 311 W HN -0.124 nan 8.180 nan 0.000 0.621 312 E N 1.306 121.476 120.200 -0.050 0.000 2.153 312 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 312 E C 1.149 177.773 176.600 0.039 0.000 0.988 312 E CA 1.641 58.041 56.400 -0.000 0.000 0.811 312 E CB -0.024 29.628 29.700 -0.080 0.000 0.746 312 E HN 0.239 nan 8.360 nan 0.000 0.466 313 D N -0.058 120.337 120.400 -0.008 0.000 2.178 313 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 313 D C 1.150 177.303 176.300 -0.245 0.000 0.980 313 D CA 1.118 55.024 54.000 -0.156 0.000 0.842 313 D CB -0.086 40.555 40.800 -0.264 0.000 0.948 313 D HN 0.329 nan 8.370 nan 0.000 0.472 314 H N -0.879 118.257 119.070 0.110 0.000 2.487 314 H HA 0.263 4.819 4.556 -0.000 0.000 0.290 314 H C 0.459 175.855 175.328 0.113 0.000 1.081 314 H CA -0.168 55.940 56.048 0.100 0.000 1.116 314 H CB 0.157 29.978 29.762 0.098 0.000 1.560 314 H HN 0.134 nan 8.280 nan 0.000 0.548 315 M N 0.367 120.085 119.600 0.195 0.000 2.250 315 M HA 0.071 4.551 4.480 -0.000 0.000 0.344 315 M C 1.127 177.495 176.300 0.112 0.000 1.150 315 M CA 0.052 55.458 55.300 0.177 0.000 1.147 315 M CB 1.417 34.137 32.600 0.199 0.000 1.498 315 M HN -0.139 nan 8.290 nan 0.000 0.461 316 K N 1.488 121.945 120.400 0.095 0.000 2.211 316 K HA 0.299 4.619 4.320 -0.000 0.000 0.201 316 K C -0.041 176.588 176.600 0.049 0.000 1.052 316 K CA 0.859 57.182 56.287 0.061 0.000 0.973 316 K CB 0.320 32.847 32.500 0.045 0.000 0.766 316 K HN 0.490 nan 8.250 nan 0.000 0.466 317 I N 1.201 121.809 120.570 0.064 0.000 2.464 317 I HA 0.211 4.381 4.170 -0.000 0.000 0.277 317 I C -0.063 176.097 176.117 0.071 0.000 1.040 317 I CA -0.171 61.163 61.300 0.057 0.000 1.153 317 I CB 1.435 39.468 38.000 0.055 0.000 1.274 317 I HN -0.062 nan 8.210 nan 0.000 0.469 318 K N 3.468 123.903 120.400 0.057 0.000 2.483 318 K HA 0.185 4.505 4.320 -0.000 0.000 0.206 318 K C -0.809 175.816 176.600 0.043 0.000 1.086 318 K CA -0.138 56.182 56.287 0.057 0.000 1.052 318 K CB 0.694 33.224 32.500 0.051 0.000 0.904 318 K HN 0.686 nan 8.250 nan 0.000 0.557 319 D N -2.356 118.070 120.400 0.042 0.000 2.752 319 D HA 0.182 4.822 4.640 -0.000 0.000 0.313 319 D C 0.341 176.683 176.300 0.070 0.000 1.225 319 D CA -0.810 53.213 54.000 0.038 0.000 0.976 319 D CB 0.344 41.155 40.800 0.017 0.000 1.443 319 D HN -0.134 nan 8.370 nan 0.000 0.515 320 G N -1.188 107.668 108.800 0.094 0.000 3.523 320 G HA2 0.192 4.152 3.960 -0.000 0.000 0.270 320 G HA3 0.192 4.152 3.960 -0.000 0.000 0.270 320 G C 0.874 175.894 174.900 0.200 0.000 1.134 320 G CA 0.336 45.573 45.100 0.228 0.000 0.825 320 G HN 0.470 nan 8.290 nan 0.000 0.534 321 S N 0.054 115.797 115.700 0.070 0.000 2.423 321 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 321 S C 2.163 176.742 174.600 -0.036 0.000 1.014 321 S CA 0.524 58.726 58.200 0.004 0.000 0.965 321 S CB -0.194 62.995 63.200 -0.019 0.000 0.785 321 S HN 0.335 nan 8.310 nan 0.000 0.495 322 I N -0.501 120.043 120.570 -0.043 0.000 2.454 322 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 322 I C 1.087 177.031 176.117 -0.289 0.000 1.156 322 I CA 1.268 62.467 61.300 -0.167 0.000 1.433 322 I CB 0.010 37.888 38.000 -0.204 0.000 1.082 322 I HN 0.259 nan 8.210 nan 0.000 0.432 323 Y N 0.404 120.648 120.300 -0.093 0.000 2.555 323 Y HA 0.334 4.884 4.550 -0.000 0.000 0.259 323 Y C 1.511 177.166 175.900 -0.409 0.000 1.179 323 Y CA 0.291 58.269 58.100 -0.205 0.000 1.230 323 Y CB 0.667 39.048 38.460 -0.132 0.000 1.146 323 Y HN 0.274 nan 8.280 nan 0.000 0.526 324 G N -1.256 107.434 108.800 -0.184 0.000 2.175 324 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 324 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 324 G C -0.073 174.683 174.900 -0.240 0.000 0.982 324 G CA -0.358 44.607 45.100 -0.226 0.000 0.641 324 G HN 0.217 nan 8.290 nan 0.000 0.527 325 Y N 2.156 122.418 120.300 -0.064 0.000 2.357 325 Y HA 0.466 5.016 4.550 -0.000 0.000 0.340 325 Y C -0.960 174.751 175.900 -0.315 0.000 1.260 325 Y CA -1.577 56.387 58.100 -0.227 0.000 1.425 325 Y CB 0.168 38.507 38.460 -0.203 0.000 1.326 325 Y HN 0.056 nan 8.280 nan 0.000 0.580 326 P HA 0.081 nan 4.420 nan 0.000 0.274 326 P C 0.258 177.407 177.300 -0.253 0.000 1.246 326 P CA -0.192 62.728 63.100 -0.300 0.000 0.795 326 P CB 1.023 32.497 31.700 -0.376 0.000 1.006 327 T N -5.412 109.060 114.554 -0.136 0.000 3.010 327 T HA 0.015 4.365 4.350 -0.000 0.000 0.257 327 T C 1.210 175.881 174.700 -0.047 0.000 1.020 327 T CA 0.681 62.735 62.100 -0.076 0.000 0.938 327 T CB -1.123 67.720 68.868 -0.042 0.000 1.049 327 T HN 0.468 nan 8.240 nan 0.000 0.522 328 T N -1.228 113.298 114.554 -0.048 0.000 3.129 328 T HA 0.513 4.862 4.350 -0.000 0.000 0.251 328 T C 1.520 176.239 174.700 0.032 0.000 1.117 328 T CA 0.446 62.542 62.100 -0.006 0.000 1.034 328 T CB -0.573 68.294 68.868 -0.002 0.000 0.968 328 T HN 1.038 nan 8.240 nan 0.000 0.526 329 G N 0.757 109.586 108.800 0.048 0.000 2.512 329 G HA2 0.299 4.258 3.960 -0.000 0.000 0.240 329 G HA3 0.299 4.258 3.960 -0.000 0.000 0.240 329 G C 0.481 175.544 174.900 0.273 0.000 1.246 329 G CA -0.115 45.088 45.100 0.172 0.000 0.919 329 G HN 1.903 nan 8.290 nan 0.000 0.577 330 G N -0.724 108.210 108.800 0.222 0.000 2.645 330 G HA2 0.204 4.163 3.960 -0.000 0.000 0.239 330 G HA3 0.204 4.163 3.960 -0.000 0.000 0.239 330 G C 0.050 175.034 174.900 0.142 0.000 1.331 330 G CA 1.164 46.364 45.100 0.168 0.000 0.890 330 G HN 2.081 nan 8.290 nan 0.000 0.572 331 R N 0.179 120.715 120.500 0.059 0.000 2.308 331 R HA 0.695 5.034 4.340 -0.000 0.000 0.305 331 R C -0.115 176.229 176.300 0.073 0.000 1.053 331 R CA 0.004 56.062 56.100 -0.071 0.000 0.957 331 R CB -0.085 30.178 30.300 -0.063 0.000 1.022 331 R HN 1.128 nan 8.270 nan 0.000 0.461 332 F N 0.380 120.320 119.950 -0.016 0.000 2.668 332 F HA 0.617 5.143 4.527 -0.000 0.000 0.309 332 F C 0.743 176.553 175.800 0.018 0.000 1.117 332 F CA -0.867 57.139 58.000 0.009 0.000 0.951 332 F CB 1.256 40.274 39.000 0.030 0.000 1.323 332 F HN 0.577 nan 8.300 nan 0.000 0.451 333 G N 0.782 109.741 108.800 0.265 0.000 2.148 333 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 333 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 333 G C 0.236 175.186 174.900 0.083 0.000 0.981 333 G CA 0.196 45.405 45.100 0.181 0.000 0.670 333 G HN 0.981 nan 8.290 nan 0.000 0.528 334 K N 0.000 120.434 120.400 0.057 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 334 K CA 0.000 56.310 56.287 0.039 0.000 0.838 334 K CB 0.000 32.514 32.500 0.024 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543