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 2vl1_1_A DATA FIRST_RESID 27 DATA SEQUENCE PLSIASGRLN QTILETGSQF GGVARWGQES HEFGMRRLAG TALDGAMRDW DATA SEQUENCE FTNECESLGC KVKVDKIGNM FAVYPGKNGG KPTATGSHLD TQPEAGKYDG DATA SEQUENCE ILGVLAGLEV LRTFKDNNYV PNYDVCVVVW FNEEGARFAR SCTGSSVWSH DATA SEQUENCE DLSLEEAYGL MSVGEDKPES VYDSLKNIGY IGDTPASYKE NEIDAHFELH DATA SEQUENCE IEQGPILEDE NKAIGIVTGV QAYNWQKVTV HGVGAHAGTT PWRLRKDALL DATA SEQUENCE MSSKMIVAAS EIAQRHNGLF TCGIIDAKPY SVNIIPGEVS FTLDFRHPSD DATA SEQUENCE DVLATMLKEA AAEFDRLIKI NDGGALSYES ETLQVSPAVN FHEVCIECVS DATA SEQUENCE RSAFAQFKKD QVRQIWSGAG HDSCQTAPHV PTSMIFIPSK DGLSHNYYEY DATA SEQUENCE SSPEEIENGF KVLLQAIINY DNYRVIRGHQ FPG 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.297 177.300 -0.004 0.000 1.155 27 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 27 P CB 0.000 31.701 31.700 0.001 0.000 0.726 28 L N 0.372 121.579 121.223 -0.027 0.000 2.381 28 L HA 0.693 5.031 4.340 -0.003 0.000 0.268 28 L C 0.079 176.956 176.870 0.011 0.000 0.997 28 L CA -0.801 54.032 54.840 -0.011 0.000 0.818 28 L CB 2.257 44.281 42.059 -0.058 0.000 1.310 28 L HN 0.581 nan 8.230 nan 0.000 0.416 29 S N 2.511 118.232 115.700 0.035 0.000 2.525 29 S HA 0.700 5.168 4.470 -0.003 0.000 0.278 29 S C -0.452 174.184 174.600 0.061 0.000 1.234 29 S CA -0.758 57.466 58.200 0.041 0.000 1.058 29 S CB 1.104 64.327 63.200 0.039 0.000 0.983 29 S HN 0.516 nan 8.310 nan 0.000 0.495 30 I N -0.027 120.587 120.570 0.073 0.000 2.460 30 I HA 0.810 4.978 4.170 -0.003 0.000 0.298 30 I C 0.080 176.227 176.117 0.051 0.000 0.989 30 I CA -1.410 59.954 61.300 0.106 0.000 1.173 30 I CB 1.446 39.578 38.000 0.220 0.000 1.338 30 I HN 0.703 nan 8.210 nan 0.000 0.456 31 A N 4.500 127.330 122.820 0.017 0.000 2.410 31 A HA 0.322 4.640 4.320 -0.003 0.000 0.292 31 A C 0.417 177.987 177.584 -0.025 0.000 1.232 31 A CA -0.126 51.907 52.037 -0.007 0.000 0.893 31 A CB -0.287 18.700 19.000 -0.022 0.000 1.131 31 A HN 0.778 nan 8.150 nan 0.000 0.530 32 S N 1.874 117.571 115.700 -0.004 0.000 2.516 32 S HA 0.434 4.902 4.470 -0.003 0.000 0.282 32 S C 1.548 176.138 174.600 -0.018 0.000 1.286 32 S CA 1.091 59.289 58.200 -0.004 0.000 1.066 32 S CB 0.158 63.365 63.200 0.011 0.000 0.884 32 S HN 2.150 nan 8.310 nan 0.000 0.491 33 G N 4.215 112.996 108.800 -0.030 0.000 2.205 33 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.261 33 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.261 33 G C 0.983 175.853 174.900 -0.051 0.000 0.980 33 G CA 0.709 45.790 45.100 -0.031 0.000 0.632 33 G HN 0.692 nan 8.290 nan 0.000 0.533 34 R N 0.035 120.489 120.500 -0.077 0.000 2.081 34 R HA 0.093 4.431 4.340 -0.003 0.000 0.235 34 R C 2.569 178.810 176.300 -0.098 0.000 1.131 34 R CA 1.988 58.042 56.100 -0.077 0.000 0.960 34 R CB -0.334 29.916 30.300 -0.084 0.000 0.856 34 R HN 0.611 nan 8.270 nan 0.000 0.436 35 L N 1.509 122.622 121.223 -0.182 0.000 2.012 35 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 35 L C 1.804 178.626 176.870 -0.081 0.000 1.073 35 L CA 2.296 57.027 54.840 -0.182 0.000 0.748 35 L CB -0.967 40.897 42.059 -0.325 0.000 0.891 35 L HN 0.283 nan 8.230 nan 0.000 0.431 36 N N -1.045 117.619 118.700 -0.061 0.000 2.084 36 N HA -0.270 4.468 4.740 -0.003 0.000 0.190 36 N C 2.012 177.522 175.510 0.000 0.000 1.030 36 N CA 1.641 54.684 53.050 -0.012 0.000 0.849 36 N CB -0.262 38.217 38.487 -0.012 0.000 1.012 36 N HN 0.571 nan 8.380 nan 0.000 0.423 37 Q N -0.749 119.046 119.800 -0.009 0.000 2.077 37 Q HA -0.167 4.171 4.340 -0.003 0.000 0.206 37 Q C 1.408 177.402 176.000 -0.010 0.000 0.989 37 Q CA 2.124 57.926 55.803 -0.001 0.000 0.853 37 Q CB -0.168 28.569 28.738 -0.003 0.000 0.907 37 Q HN 0.465 nan 8.270 nan 0.000 0.418 38 T N 0.915 115.462 114.554 -0.011 0.000 2.821 38 T HA -0.095 4.253 4.350 -0.003 0.000 0.267 38 T C 1.802 176.467 174.700 -0.059 0.000 1.046 38 T CA 1.197 63.292 62.100 -0.009 0.000 1.139 38 T CB -0.171 68.731 68.868 0.057 0.000 0.871 38 T HN 0.256 nan 8.240 nan 0.000 0.454 39 I N 0.798 121.341 120.570 -0.046 0.000 2.208 39 I HA -0.154 4.014 4.170 -0.003 0.000 0.245 39 I C 2.201 178.261 176.117 -0.095 0.000 1.097 39 I CA 1.329 62.581 61.300 -0.081 0.000 1.363 39 I CB -0.330 37.634 38.000 -0.060 0.000 1.051 39 I HN 0.202 nan 8.210 nan 0.000 0.413 40 L N -0.317 120.883 121.223 -0.039 0.000 2.131 40 L HA -0.127 4.211 4.340 -0.003 0.000 0.206 40 L C 2.383 179.284 176.870 0.053 0.000 1.087 40 L CA 1.178 56.047 54.840 0.048 0.000 0.767 40 L CB -0.532 41.582 42.059 0.091 0.000 0.917 40 L HN 0.216 nan 8.230 nan 0.000 0.441 41 E N -0.098 120.070 120.200 -0.054 0.000 2.072 41 E HA -0.170 4.178 4.350 -0.003 0.000 0.190 41 E C 2.196 178.641 176.600 -0.259 0.000 0.982 41 E CA 1.796 58.110 56.400 -0.144 0.000 0.803 41 E CB 0.015 29.644 29.700 -0.119 0.000 0.755 41 E HN 0.545 nan 8.360 nan 0.000 0.453 42 T N -1.768 112.620 114.554 -0.276 0.000 2.821 42 T HA -0.062 4.286 4.350 -0.003 0.000 0.267 42 T C 2.090 176.706 174.700 -0.139 0.000 1.046 42 T CA 1.010 62.920 62.100 -0.317 0.000 1.139 42 T CB -0.678 67.946 68.868 -0.408 0.000 0.871 42 T HN 0.180 nan 8.240 nan 0.000 0.454 43 G N 0.990 109.760 108.800 -0.051 0.000 2.446 43 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.217 43 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.217 43 G C 1.916 176.893 174.900 0.128 0.000 1.168 43 G CA 1.226 46.381 45.100 0.091 0.000 0.771 43 G HN 0.582 nan 8.290 nan 0.000 0.551 44 S N -0.634 115.025 115.700 -0.069 0.000 2.368 44 S HA -0.137 4.331 4.470 -0.003 0.000 0.225 44 S C 2.431 176.756 174.600 -0.457 0.000 1.030 44 S CA 1.784 59.648 58.200 -0.560 0.000 0.999 44 S CB -0.274 62.532 63.200 -0.657 0.000 0.844 44 S HN 0.327 nan 8.310 nan 0.000 0.459 45 Q N -0.303 119.173 119.800 -0.540 0.000 2.123 45 Q HA 0.128 4.466 4.340 -0.003 0.000 0.199 45 Q C -0.076 175.449 176.000 -0.791 0.000 0.966 45 Q CA 0.944 56.234 55.803 -0.854 0.000 0.845 45 Q CB -0.075 27.751 28.738 -1.519 0.000 0.907 45 Q HN 0.688 nan 8.270 nan 0.000 0.439 46 F N -0.592 119.282 119.950 -0.126 0.000 2.449 46 F HA 0.462 4.987 4.527 -0.003 0.000 0.329 46 F C 0.757 176.531 175.800 -0.044 0.000 1.245 46 F CA -0.189 57.763 58.000 -0.079 0.000 1.193 46 F CB 1.362 40.307 39.000 -0.092 0.000 1.425 46 F HN 0.091 nan 8.300 nan 0.000 0.544 47 G N 0.301 109.147 108.800 0.078 0.000 2.175 47 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.182 47 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.182 47 G C 0.459 175.396 174.900 0.062 0.000 1.003 47 G CA -0.548 44.595 45.100 0.071 0.000 0.666 47 G HN 0.929 nan 8.290 nan 0.000 0.506 48 G N 0.029 108.845 108.800 0.026 0.000 2.313 48 G HA2 0.643 4.601 3.960 -0.003 0.000 0.250 48 G HA3 0.643 4.601 3.960 -0.003 0.000 0.250 48 G C 0.353 175.245 174.900 -0.015 0.000 1.281 48 G CA 0.802 45.950 45.100 0.080 0.000 0.917 48 G HN 1.630 nan 8.290 nan 0.000 0.501 49 V N -0.812 119.117 119.914 0.025 0.000 3.182 49 V HA 0.849 4.967 4.120 -0.003 0.000 0.308 49 V C 0.842 176.805 176.094 -0.218 0.000 1.240 49 V CA -0.549 61.697 62.300 -0.090 0.000 1.063 49 V CB 1.007 32.803 31.823 -0.046 0.000 1.076 49 V HN 2.503 nan 8.190 nan 0.000 0.446 50 A N 0.055 122.736 122.820 -0.232 0.000 2.704 50 A HA -0.244 4.074 4.320 -0.003 0.000 0.299 50 A C 0.761 178.258 177.584 -0.144 0.000 1.507 50 A CA 1.382 53.262 52.037 -0.262 0.000 0.776 50 A CB -1.752 16.843 19.000 -0.676 0.000 1.027 50 A HN 1.430 nan 8.150 nan 0.000 0.475 51 R N -0.616 119.797 120.500 -0.145 0.000 2.502 51 R HA 0.156 4.494 4.340 -0.003 0.000 0.292 51 R C 0.890 177.143 176.300 -0.079 0.000 0.998 51 R CA 0.916 56.887 56.100 -0.215 0.000 1.056 51 R CB -0.040 30.119 30.300 -0.235 0.000 0.939 51 R HN 1.006 nan 8.270 nan 0.000 0.411 52 W N 3.655 124.906 121.300 -0.081 0.000 3.008 52 W HA 0.503 5.161 4.660 -0.003 0.000 0.355 52 W C -0.052 176.459 176.519 -0.014 0.000 1.095 52 W CA 0.078 57.409 57.345 -0.023 0.000 1.738 52 W CB 0.414 29.899 29.460 0.042 0.000 1.091 52 W HN 0.644 nan 8.180 nan 0.000 0.574 53 G N 0.010 108.665 108.800 -0.242 0.000 2.506 53 G HA2 0.078 4.036 3.960 -0.003 0.000 0.292 53 G HA3 0.078 4.036 3.960 -0.003 0.000 0.292 53 G C -0.307 174.452 174.900 -0.236 0.000 1.425 53 G CA -0.637 44.363 45.100 -0.166 0.000 0.788 53 G HN -0.026 nan 8.290 nan 0.000 0.490 54 Q N -0.655 119.054 119.800 -0.151 0.000 2.172 54 Q HA -0.005 4.333 4.340 -0.003 0.000 0.200 54 Q C 0.506 176.411 176.000 -0.157 0.000 0.964 54 Q CA 0.691 56.411 55.803 -0.139 0.000 0.855 54 Q CB 0.071 28.759 28.738 -0.084 0.000 0.918 54 Q HN 0.508 nan 8.270 nan 0.000 0.444 55 E N 0.297 120.389 120.200 -0.180 0.000 2.422 55 E HA -0.051 4.297 4.350 -0.003 0.000 0.260 55 E C 1.081 177.572 176.600 -0.182 0.000 1.108 55 E CA 0.340 56.645 56.400 -0.159 0.000 0.943 55 E CB 0.714 30.317 29.700 -0.163 0.000 0.961 55 E HN 0.190 nan 8.360 nan 0.000 0.443 56 S N 0.963 116.637 115.700 -0.044 0.000 2.469 56 S HA -0.174 4.294 4.470 -0.003 0.000 0.238 56 S C 1.297 175.988 174.600 0.151 0.000 0.998 56 S CA 1.262 59.477 58.200 0.024 0.000 0.957 56 S CB -0.437 62.796 63.200 0.056 0.000 0.764 56 S HN 0.682 nan 8.310 nan 0.000 0.514 57 H N 0.163 119.270 119.070 0.062 0.000 2.586 57 H HA 0.356 4.910 4.556 -0.003 0.000 0.273 57 H C -0.019 175.167 175.328 -0.236 0.000 0.997 57 H CA -0.116 55.935 56.048 0.006 0.000 1.177 57 H CB -0.257 29.596 29.762 0.153 0.000 1.471 57 H HN 0.469 nan 8.280 nan 0.000 0.538 58 E N 1.530 121.320 120.200 -0.682 0.000 2.452 58 E HA 0.205 4.553 4.350 -0.003 0.000 0.293 58 E C -0.994 174.450 176.600 -1.927 0.000 1.535 58 E CA -0.334 55.202 56.400 -1.441 0.000 1.816 58 E CB -0.266 28.724 29.700 -1.182 0.000 1.494 58 E HN 0.470 nan 8.360 nan 0.000 0.464 59 F N -2.752 116.277 119.950 -1.535 0.000 2.645 59 F HA 0.761 5.286 4.527 -0.003 0.000 0.310 59 F C 0.114 175.671 175.800 -0.404 0.000 1.102 59 F CA -1.307 56.116 58.000 -0.962 0.000 0.952 59 F CB 0.775 39.441 39.000 -0.557 0.000 1.326 59 F HN -0.111 nan 8.300 nan 0.000 0.456 60 G N 1.311 110.012 108.800 -0.165 0.000 2.753 60 G HA2 0.696 4.654 3.960 -0.003 0.000 0.285 60 G HA3 0.696 4.654 3.960 -0.003 0.000 0.285 60 G C -1.318 173.611 174.900 0.049 0.000 1.344 60 G CA -1.114 43.977 45.100 -0.014 0.000 1.050 60 G HN 0.563 nan 8.290 nan 0.000 0.532 61 M N -0.021 119.694 119.600 0.192 0.000 2.530 61 M HA 0.507 4.985 4.480 -0.003 0.000 0.307 61 M C -0.608 175.808 176.300 0.195 0.000 1.161 61 M CA -0.697 54.691 55.300 0.147 0.000 0.903 61 M CB 2.250 34.885 32.600 0.059 0.000 1.711 61 M HN 0.627 nan 8.290 nan 0.000 0.451 62 R N 1.857 122.437 120.500 0.134 0.000 2.680 62 R HA 0.397 4.735 4.340 -0.003 0.000 0.278 62 R C -1.119 175.224 176.300 0.073 0.000 1.582 62 R CA -0.218 55.944 56.100 0.104 0.000 1.177 62 R CB 1.010 31.378 30.300 0.112 0.000 1.232 62 R HN 0.804 nan 8.270 nan 0.000 0.528 63 R N 6.133 126.670 120.500 0.061 0.000 2.547 63 R HA 0.276 4.614 4.340 -0.003 0.000 0.280 63 R C -0.963 175.366 176.300 0.047 0.000 1.630 63 R CA -0.414 55.721 56.100 0.059 0.000 1.470 63 R CB 0.490 30.827 30.300 0.062 0.000 1.178 63 R HN 0.478 nan 8.270 nan 0.000 0.591 64 L N 2.222 123.468 121.223 0.038 0.000 2.417 64 L HA 0.347 4.685 4.340 -0.003 0.000 0.268 64 L C 0.822 177.731 176.870 0.066 0.000 1.158 64 L CA -0.383 54.470 54.840 0.022 0.000 0.819 64 L CB 1.096 43.145 42.059 -0.017 0.000 1.112 64 L HN 0.504 nan 8.230 nan 0.000 0.458 65 A N 1.965 124.830 122.820 0.074 0.000 2.511 65 A HA 0.404 4.722 4.320 -0.003 0.000 0.242 65 A C 1.224 179.039 177.584 0.386 0.000 1.069 65 A CA 0.496 52.633 52.037 0.166 0.000 0.763 65 A CB -0.264 18.738 19.000 0.003 0.000 1.001 65 A HN 1.135 nan 8.150 nan 0.000 0.498 66 G N 1.792 110.868 108.800 0.460 0.000 2.162 66 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.260 66 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.260 66 G C 0.555 175.618 174.900 0.272 0.000 0.976 66 G CA 1.306 46.674 45.100 0.447 0.000 0.655 66 G HN 2.046 nan 8.290 nan 0.000 0.533 67 T N -2.813 111.857 114.554 0.194 0.000 2.881 67 T HA 0.758 5.106 4.350 -0.003 0.000 0.278 67 T C 1.774 176.542 174.700 0.113 0.000 0.982 67 T CA 0.426 62.605 62.100 0.132 0.000 0.989 67 T CB 1.647 70.571 68.868 0.092 0.000 1.058 67 T HN 1.355 nan 8.240 nan 0.000 0.529 68 A N 0.453 123.332 122.820 0.097 0.000 1.948 68 A HA -0.008 4.310 4.320 -0.003 0.000 0.220 68 A C 2.310 179.948 177.584 0.089 0.000 1.177 68 A CA 1.490 53.583 52.037 0.093 0.000 0.636 68 A CB -1.181 17.868 19.000 0.082 0.000 0.815 68 A HN 0.829 nan 8.150 nan 0.000 0.449 69 L N -0.982 120.293 121.223 0.087 0.000 2.056 69 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 69 L C 2.418 179.316 176.870 0.047 0.000 1.078 69 L CA 1.554 56.449 54.840 0.092 0.000 0.749 69 L CB -0.475 41.643 42.059 0.098 0.000 0.901 69 L HN 0.408 nan 8.230 nan 0.000 0.433 70 D N 0.039 120.467 120.400 0.046 0.000 2.104 70 D HA -0.167 4.471 4.640 -0.003 0.000 0.194 70 D C 2.113 178.380 176.300 -0.055 0.000 0.994 70 D CA 1.556 55.561 54.000 0.009 0.000 0.830 70 D CB -0.173 40.669 40.800 0.070 0.000 0.959 70 D HN 0.210 nan 8.370 nan 0.000 0.452 71 G N 0.182 108.987 108.800 0.008 0.000 2.446 71 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 71 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 71 G C 1.752 176.671 174.900 0.033 0.000 1.168 71 G CA 1.565 46.699 45.100 0.057 0.000 0.771 71 G HN 0.458 nan 8.290 nan 0.000 0.551 72 A N 0.211 123.021 122.820 -0.016 0.000 1.908 72 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 72 A C 2.347 179.615 177.584 -0.526 0.000 1.181 72 A CA 2.450 54.407 52.037 -0.132 0.000 0.627 72 A CB -0.400 18.603 19.000 0.004 0.000 0.818 72 A HN 0.421 nan 8.150 nan 0.000 0.445 73 M N -0.154 119.098 119.600 -0.579 0.000 2.132 73 M HA -0.079 4.399 4.480 -0.003 0.000 0.263 73 M C 2.000 178.201 176.300 -0.164 0.000 1.065 73 M CA 1.614 56.543 55.300 -0.617 0.000 1.122 73 M CB -0.491 31.933 32.600 -0.293 0.000 1.365 73 M HN 0.385 nan 8.290 nan 0.000 0.411 74 R N 0.006 120.428 120.500 -0.131 0.000 2.096 74 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 74 R C 1.761 178.166 176.300 0.174 0.000 1.127 74 R CA 1.580 57.648 56.100 -0.053 0.000 0.968 74 R CB -0.611 29.416 30.300 -0.455 0.000 0.861 74 R HN 0.435 nan 8.270 nan 0.000 0.440 75 D N -0.386 120.109 120.400 0.160 0.000 2.117 75 D HA -0.203 4.435 4.640 -0.003 0.000 0.197 75 D C 1.445 177.832 176.300 0.145 0.000 0.987 75 D CA 0.897 55.009 54.000 0.187 0.000 0.829 75 D CB -0.346 40.540 40.800 0.143 0.000 0.961 75 D HN 0.289 nan 8.370 nan 0.000 0.460 76 W N 0.765 122.019 121.300 -0.076 0.000 2.335 76 W HA -0.239 4.419 4.660 -0.003 0.000 0.311 76 W C 2.153 178.710 176.519 0.063 0.000 1.213 76 W CA 1.273 58.606 57.345 -0.020 0.000 1.274 76 W CB -0.647 28.746 29.460 -0.112 0.000 1.148 76 W HN -0.044 nan 8.180 nan 0.000 0.498 77 F N 1.093 121.118 119.950 0.125 0.000 2.146 77 F HA -0.168 4.357 4.527 -0.003 0.000 0.298 77 F C 2.329 178.050 175.800 -0.132 0.000 1.096 77 F CA 2.491 60.480 58.000 -0.019 0.000 1.275 77 F CB -0.889 38.193 39.000 0.136 0.000 1.008 77 F HN -0.271 nan 8.300 nan 0.000 0.480 78 T N 0.890 115.434 114.554 -0.016 0.000 2.684 78 T HA -0.209 4.139 4.350 -0.003 0.000 0.267 78 T C 1.759 176.332 174.700 -0.211 0.000 1.036 78 T CA 1.736 63.781 62.100 -0.090 0.000 1.148 78 T CB -0.390 68.535 68.868 0.094 0.000 0.863 78 T HN 0.340 nan 8.240 nan 0.000 0.436 79 N N 0.633 119.204 118.700 -0.215 0.000 2.270 79 N HA -0.052 4.686 4.740 -0.003 0.000 0.181 79 N C 1.898 177.198 175.510 -0.350 0.000 1.016 79 N CA 0.685 53.593 53.050 -0.237 0.000 0.870 79 N CB -0.082 38.302 38.487 -0.171 0.000 0.979 79 N HN 0.399 nan 8.380 nan 0.000 0.431 80 E N 0.753 120.610 120.200 -0.571 0.000 2.072 80 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 80 E C 2.154 178.508 176.600 -0.411 0.000 0.985 80 E CA 0.496 56.542 56.400 -0.592 0.000 0.801 80 E CB -0.372 28.770 29.700 -0.930 0.000 0.750 80 E HN 0.331 nan 8.360 nan 0.000 0.452 81 C N 0.930 119.945 119.300 -0.475 0.000 2.466 81 C HA -0.047 4.411 4.460 -0.003 0.000 0.278 81 C C 2.473 177.356 174.990 -0.178 0.000 1.288 81 C CA 0.399 59.204 59.018 -0.356 0.000 1.722 81 C CB -0.719 26.714 27.740 -0.512 0.000 2.017 81 C HN 0.492 nan 8.230 nan 0.000 0.488 82 E N 1.433 121.528 120.200 -0.174 0.000 2.204 82 E HA -0.163 4.185 4.350 -0.003 0.000 0.195 82 E C 2.147 178.699 176.600 -0.081 0.000 0.990 82 E CA 1.548 57.888 56.400 -0.100 0.000 0.821 82 E CB -0.208 29.439 29.700 -0.088 0.000 0.750 82 E HN 0.801 nan 8.360 nan 0.000 0.477 83 S N 0.577 116.213 115.700 -0.107 0.000 2.474 83 S HA -0.040 4.428 4.470 -0.003 0.000 0.235 83 S C 1.822 176.403 174.600 -0.032 0.000 0.997 83 S CA 0.542 58.696 58.200 -0.076 0.000 0.949 83 S CB -0.156 62.982 63.200 -0.105 0.000 0.766 83 S HN 0.191 nan 8.310 nan 0.000 0.517 84 L N 0.528 121.745 121.223 -0.010 0.000 2.585 84 L HA 0.392 4.730 4.340 -0.003 0.000 0.226 84 L C 1.696 178.632 176.870 0.110 0.000 1.113 84 L CA 0.344 55.240 54.840 0.093 0.000 0.876 84 L CB -0.277 41.868 42.059 0.143 0.000 1.072 84 L HN 0.574 nan 8.230 nan 0.000 0.468 85 G N -0.540 108.269 108.800 0.015 0.000 2.134 85 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.209 85 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.209 85 G C 0.160 175.020 174.900 -0.066 0.000 0.993 85 G CA -0.296 44.773 45.100 -0.052 0.000 0.669 85 G HN 0.261 nan 8.290 nan 0.000 0.519 86 C N 0.643 119.945 119.300 0.003 0.000 2.605 86 C HA 0.579 5.037 4.460 -0.003 0.000 0.404 86 C C 1.020 176.010 174.990 -0.000 0.000 1.284 86 C CA -0.262 58.772 59.018 0.026 0.000 2.199 86 C CB 1.073 28.842 27.740 0.048 0.000 2.647 86 C HN 0.598 nan 8.230 nan 0.000 0.604 87 K N 1.864 122.276 120.400 0.021 0.000 2.248 87 K HA 0.480 4.798 4.320 -0.003 0.000 0.281 87 K C -1.190 175.446 176.600 0.059 0.000 1.054 87 K CA -0.264 56.041 56.287 0.030 0.000 0.903 87 K CB 0.593 33.112 32.500 0.033 0.000 1.077 87 K HN 0.543 nan 8.250 nan 0.000 0.474 88 V N 5.808 125.754 119.914 0.053 0.000 2.304 88 V HA 0.210 4.328 4.120 -0.003 0.000 0.269 88 V C -0.484 175.686 176.094 0.126 0.000 1.036 88 V CA -0.727 61.627 62.300 0.091 0.000 0.840 88 V CB 0.705 32.563 31.823 0.058 0.000 1.036 88 V HN 0.755 nan 8.190 nan 0.000 0.466 89 K N 3.618 124.125 120.400 0.179 0.000 2.172 89 K HA 0.697 5.015 4.320 -0.003 0.000 0.276 89 K C -0.831 175.932 176.600 0.271 0.000 1.013 89 K CA -0.492 55.907 56.287 0.188 0.000 0.913 89 K CB 2.042 34.635 32.500 0.156 0.000 1.055 89 K HN 0.422 nan 8.250 nan 0.000 0.461 90 V N 3.072 123.119 119.914 0.221 0.000 2.448 90 V HA 0.149 4.267 4.120 -0.003 0.000 0.295 90 V C -0.371 175.856 176.094 0.222 0.000 1.025 90 V CA -0.935 61.516 62.300 0.251 0.000 0.859 90 V CB 1.505 33.463 31.823 0.225 0.000 0.988 90 V HN 0.906 nan 8.190 nan 0.000 0.431 91 D N 3.421 123.985 120.400 0.273 0.000 2.478 91 D HA 0.283 4.921 4.640 -0.003 0.000 0.263 91 D C 0.787 177.198 176.300 0.186 0.000 1.153 91 D CA -0.697 53.441 54.000 0.231 0.000 1.038 91 D CB 0.973 41.956 40.800 0.304 0.000 1.120 91 D HN 0.288 nan 8.370 nan 0.000 0.564 92 K N -0.954 119.548 120.400 0.169 0.000 2.280 92 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 92 K C 1.118 177.826 176.600 0.180 0.000 1.047 92 K CA 0.667 57.059 56.287 0.175 0.000 0.942 92 K CB -0.201 32.398 32.500 0.165 0.000 0.739 92 K HN 0.327 nan 8.250 nan 0.000 0.457 93 I N -0.352 120.294 120.570 0.127 0.000 3.941 93 I HA 0.157 4.325 4.170 -0.003 0.000 0.335 93 I C 0.587 176.658 176.117 -0.078 0.000 1.402 93 I CA 0.299 61.624 61.300 0.041 0.000 1.112 93 I CB 0.412 38.471 38.000 0.098 0.000 1.043 93 I HN 0.289 nan 8.210 nan 0.000 0.395 94 G N 0.872 109.689 108.800 0.028 0.000 2.143 94 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.249 94 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.249 94 G C 0.100 175.081 174.900 0.136 0.000 0.981 94 G CA 0.068 45.189 45.100 0.035 0.000 0.665 94 G HN 0.410 nan 8.290 nan 0.000 0.528 95 N N 0.487 119.305 118.700 0.197 0.000 2.492 95 N HA 0.468 5.206 4.740 -0.003 0.000 0.262 95 N C 0.604 176.109 175.510 -0.008 0.000 1.202 95 N CA 0.625 53.706 53.050 0.053 0.000 0.926 95 N CB 0.465 39.016 38.487 0.106 0.000 1.078 95 N HN 0.445 nan 8.380 nan 0.000 0.454 96 M N 1.918 121.355 119.600 -0.271 0.000 2.364 96 M HA 0.445 4.923 4.480 -0.003 0.000 0.334 96 M C -1.021 175.047 176.300 -0.387 0.000 1.107 96 M CA -0.531 54.713 55.300 -0.093 0.000 0.988 96 M CB 1.295 33.930 32.600 0.057 0.000 1.673 96 M HN 0.229 nan 8.290 nan 0.000 0.441 97 F N 1.689 121.645 119.950 0.011 0.000 2.500 97 F HA 0.591 5.116 4.527 -0.003 0.000 0.349 97 F C 0.023 175.866 175.800 0.071 0.000 1.127 97 F CA -0.976 57.023 58.000 -0.001 0.000 0.998 97 F CB 1.352 40.341 39.000 -0.018 0.000 1.237 97 F HN 0.631 nan 8.300 nan 0.000 0.439 98 A N 3.612 126.557 122.820 0.207 0.000 2.391 98 A HA 0.653 4.971 4.320 -0.003 0.000 0.316 98 A C -0.607 177.077 177.584 0.168 0.000 1.381 98 A CA -0.505 51.616 52.037 0.141 0.000 0.998 98 A CB -0.028 18.982 19.000 0.017 0.000 1.147 98 A HN 0.486 nan 8.150 nan 0.000 0.545 99 V N 3.732 123.747 119.914 0.168 0.000 2.364 99 V HA 0.160 4.278 4.120 -0.003 0.000 0.272 99 V C -0.547 175.662 176.094 0.191 0.000 1.036 99 V CA -0.350 62.064 62.300 0.189 0.000 0.880 99 V CB 0.456 32.375 31.823 0.160 0.000 0.991 99 V HN 0.746 nan 8.190 nan 0.000 0.460 100 Y N 7.966 128.334 120.300 0.113 0.000 2.341 100 Y HA 0.470 5.019 4.550 -0.003 0.000 0.340 100 Y C -2.246 173.722 175.900 0.113 0.000 0.997 100 Y CA -2.679 55.490 58.100 0.116 0.000 1.149 100 Y CB 1.791 40.354 38.460 0.172 0.000 1.171 100 Y HN 0.504 nan 8.280 nan 0.000 0.494 101 P HA 0.114 nan 4.420 nan 0.000 0.267 101 P C -0.158 177.098 177.300 -0.072 0.000 1.209 101 P CA 0.348 63.363 63.100 -0.142 0.000 0.763 101 P CB 0.749 32.310 31.700 -0.232 0.000 0.816 102 G N 2.411 111.212 108.800 0.002 0.000 2.552 102 G HA2 0.217 4.175 3.960 -0.003 0.000 0.318 102 G HA3 0.217 4.175 3.960 -0.003 0.000 0.318 102 G C 0.728 175.560 174.900 -0.114 0.000 1.240 102 G CA -0.588 44.492 45.100 -0.033 0.000 1.002 102 G HN 0.385 nan 8.290 nan 0.000 0.493 103 K N -0.716 119.571 120.400 -0.188 0.000 2.057 103 K HA -0.051 4.267 4.320 -0.003 0.000 0.207 103 K C 1.297 177.771 176.600 -0.209 0.000 1.049 103 K CA 1.471 57.634 56.287 -0.207 0.000 0.931 103 K CB -0.024 32.326 32.500 -0.249 0.000 0.714 103 K HN 0.431 nan 8.250 nan 0.000 0.440 104 N N -0.488 118.024 118.700 -0.313 0.000 2.205 104 N HA 0.067 4.805 4.740 -0.003 0.000 0.201 104 N C 0.769 176.238 175.510 -0.067 0.000 1.128 104 N CA 0.721 53.608 53.050 -0.271 0.000 0.867 104 N CB 1.334 39.466 38.487 -0.592 0.000 0.996 104 N HN 0.413 nan 8.380 nan 0.000 0.503 105 G N 1.306 110.098 108.800 -0.014 0.000 2.574 105 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.301 105 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.301 105 G C 0.413 175.450 174.900 0.229 0.000 1.166 105 G CA 0.415 45.570 45.100 0.092 0.000 0.971 105 G HN 0.815 nan 8.290 nan 0.000 0.542 106 G N -0.698 108.222 108.800 0.200 0.000 2.804 106 G HA2 0.020 3.978 3.960 -0.003 0.000 0.230 106 G HA3 0.020 3.978 3.960 -0.003 0.000 0.230 106 G C 0.026 175.029 174.900 0.171 0.000 1.386 106 G CA 0.753 45.974 45.100 0.202 0.000 0.875 106 G HN 1.401 nan 8.290 nan 0.000 0.557 107 K N 1.861 122.345 120.400 0.140 0.000 2.484 107 K HA 0.206 4.524 4.320 -0.003 0.000 0.280 107 K C -1.788 174.930 176.600 0.197 0.000 1.013 107 K CA -0.270 56.110 56.287 0.155 0.000 1.029 107 K CB 0.514 33.103 32.500 0.148 0.000 0.902 107 K HN 0.397 nan 8.250 nan 0.000 0.481 108 P HA 0.003 nan 4.420 nan 0.000 0.275 108 P C -0.693 176.775 177.300 0.280 0.000 1.228 108 P CA -0.304 62.948 63.100 0.253 0.000 0.786 108 P CB 0.654 32.502 31.700 0.246 0.000 0.927 109 T N 1.985 116.724 114.554 0.308 0.000 2.799 109 T HA 0.376 4.724 4.350 -0.003 0.000 0.296 109 T C 0.479 175.338 174.700 0.265 0.000 0.947 109 T CA 0.141 62.432 62.100 0.319 0.000 1.141 109 T CB 0.058 69.154 68.868 0.380 0.000 0.891 109 T HN 0.457 nan 8.240 nan 0.000 0.533 110 A N 3.391 126.361 122.820 0.250 0.000 2.306 110 A HA 0.699 5.017 4.320 -0.003 0.000 0.314 110 A C 0.397 178.017 177.584 0.060 0.000 1.164 110 A CA -0.617 51.539 52.037 0.198 0.000 0.822 110 A CB 1.043 20.230 19.000 0.311 0.000 1.130 110 A HN 0.691 nan 8.150 nan 0.000 0.496 111 T N 0.582 115.131 114.554 -0.010 0.000 2.886 111 T HA 0.736 5.084 4.350 -0.003 0.000 0.292 111 T C -0.134 174.500 174.700 -0.110 0.000 1.012 111 T CA 0.317 62.345 62.100 -0.120 0.000 0.982 111 T CB 1.240 70.090 68.868 -0.030 0.000 1.018 111 T HN 1.799 nan 8.240 nan 0.000 0.451 112 G N 1.494 110.215 108.800 -0.132 0.000 2.506 112 G HA2 0.653 4.611 3.960 -0.003 0.000 0.292 112 G HA3 0.653 4.611 3.960 -0.003 0.000 0.292 112 G C -1.095 173.962 174.900 0.261 0.000 1.425 112 G CA 0.113 45.257 45.100 0.073 0.000 0.788 112 G HN 0.941 nan 8.290 nan 0.000 0.490 113 S N -1.957 113.919 115.700 0.293 0.000 2.979 113 S HA 0.609 5.077 4.470 -0.003 0.000 0.302 113 S C -1.708 173.093 174.600 0.335 0.000 1.250 113 S CA 0.099 58.525 58.200 0.377 0.000 1.148 113 S CB 0.223 63.542 63.200 0.198 0.000 1.409 113 S HN 1.629 nan 8.310 nan 0.000 0.517 114 H N -0.210 118.959 119.070 0.166 0.000 2.747 114 H HA 0.734 5.288 4.556 -0.003 0.000 0.371 114 H C -0.015 175.314 175.328 0.001 0.000 1.161 114 H CA -0.933 55.166 56.048 0.085 0.000 1.167 114 H CB 0.834 30.673 29.762 0.127 0.000 1.732 114 H HN 0.366 nan 8.280 nan 0.000 0.544 115 L N 0.280 121.500 121.223 -0.004 0.000 2.590 115 L HA 0.085 4.424 4.340 -0.003 0.000 0.227 115 L C 0.313 177.200 176.870 0.029 0.000 1.099 115 L CA -0.086 54.711 54.840 -0.072 0.000 0.872 115 L CB 0.026 42.000 42.059 -0.142 0.000 1.088 115 L HN 0.765 nan 8.230 nan 0.000 0.479 116 D N 0.441 120.929 120.400 0.146 0.000 2.339 116 D HA 0.159 4.797 4.640 -0.003 0.000 0.245 116 D C 0.111 176.528 176.300 0.194 0.000 1.115 116 D CA 0.037 54.116 54.000 0.132 0.000 0.917 116 D CB 1.706 42.548 40.800 0.070 0.000 1.192 116 D HN -0.035 nan 8.370 nan 0.000 0.428 117 T N -1.911 112.700 114.554 0.095 0.000 2.858 117 T HA 0.295 4.643 4.350 -0.003 0.000 0.285 117 T C 0.143 174.836 174.700 -0.012 0.000 1.052 117 T CA -0.945 61.196 62.100 0.070 0.000 1.009 117 T CB 1.803 70.701 68.868 0.051 0.000 1.241 117 T HN 0.329 nan 8.240 nan 0.000 0.542 118 Q N 0.544 120.296 119.800 -0.080 0.000 2.396 118 Q HA 0.273 4.612 4.340 -0.003 0.000 0.221 118 Q C -1.637 174.308 176.000 -0.091 0.000 1.025 118 Q CA -1.968 53.736 55.803 -0.164 0.000 0.946 118 Q CB 0.492 29.030 28.738 -0.333 0.000 1.224 118 Q HN 0.460 nan 8.270 nan 0.000 0.539 119 P HA -0.097 nan 4.420 nan 0.000 0.217 119 P C -0.507 176.774 177.300 -0.033 0.000 1.150 119 P CA 1.382 64.447 63.100 -0.058 0.000 0.832 119 P CB 0.391 32.045 31.700 -0.077 0.000 0.787 120 E N -0.556 119.572 120.200 -0.119 0.000 2.235 120 E HA 0.606 4.954 4.350 -0.003 0.000 0.252 120 E C -0.920 175.539 176.600 -0.235 0.000 0.886 120 E CA -0.602 55.645 56.400 -0.256 0.000 0.767 120 E CB 1.577 30.959 29.700 -0.529 0.000 1.205 120 E HN -0.012 nan 8.360 nan 0.000 0.421 121 A N 2.145 124.955 122.820 -0.017 0.000 2.479 121 A HA 0.868 5.186 4.320 -0.003 0.000 0.296 121 A C 0.048 177.720 177.584 0.146 0.000 1.121 121 A CA -0.488 51.573 52.037 0.039 0.000 0.743 121 A CB 1.522 20.538 19.000 0.027 0.000 1.323 121 A HN 0.550 nan 8.150 nan 0.000 0.415 122 G N -0.698 108.173 108.800 0.118 0.000 2.580 122 G HA2 0.460 4.418 3.960 -0.003 0.000 0.278 122 G HA3 0.460 4.418 3.960 -0.003 0.000 0.278 122 G C 0.196 175.063 174.900 -0.055 0.000 1.212 122 G CA -0.481 44.675 45.100 0.094 0.000 0.939 122 G HN 0.721 nan 8.290 nan 0.000 0.513 123 K N -0.691 119.534 120.400 -0.291 0.000 2.459 123 K HA 0.090 4.408 4.320 -0.003 0.000 0.193 123 K C 0.896 177.130 176.600 -0.610 0.000 1.030 123 K CA 0.790 56.724 56.287 -0.588 0.000 1.026 123 K CB 0.164 32.058 32.500 -1.009 0.000 0.809 123 K HN 0.631 nan 8.250 nan 0.000 0.504 124 Y N -0.121 120.121 120.300 -0.097 0.000 2.581 124 Y HA 0.087 4.635 4.550 -0.003 0.000 0.271 124 Y C 0.618 176.399 175.900 -0.198 0.000 1.100 124 Y CA -0.892 57.120 58.100 -0.146 0.000 1.281 124 Y CB 0.265 38.630 38.460 -0.159 0.000 1.237 124 Y HN -0.076 nan 8.280 nan 0.000 0.514 125 D N 0.836 121.240 120.400 0.006 0.000 2.472 125 D HA 0.173 4.811 4.640 -0.003 0.000 0.248 125 D C 1.338 177.525 176.300 -0.188 0.000 1.174 125 D CA 1.853 55.833 54.000 -0.035 0.000 0.883 125 D CB 0.778 41.713 40.800 0.225 0.000 1.149 125 D HN 0.557 nan 8.370 nan 0.000 0.488 126 G N 4.135 112.683 108.800 -0.420 0.000 2.779 126 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.230 126 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.230 126 G C 1.518 176.145 174.900 -0.455 0.000 1.243 126 G CA 0.502 45.110 45.100 -0.820 0.000 0.769 126 G HN 0.575 nan 8.290 nan 0.000 0.516 127 I N 0.839 121.213 120.570 -0.325 0.000 2.286 127 I HA -0.093 4.075 4.170 -0.003 0.000 0.248 127 I C 2.646 178.690 176.117 -0.122 0.000 1.115 127 I CA 1.501 62.685 61.300 -0.194 0.000 1.392 127 I CB -0.323 37.579 38.000 -0.164 0.000 1.065 127 I HN 0.365 nan 8.210 nan 0.000 0.418 128 L N 1.278 122.434 121.223 -0.111 0.000 2.013 128 L HA -0.157 4.181 4.340 -0.003 0.000 0.212 128 L C 2.332 179.185 176.870 -0.029 0.000 1.073 128 L CA 2.430 57.240 54.840 -0.050 0.000 0.753 128 L CB -1.298 40.728 42.059 -0.056 0.000 0.890 128 L HN 0.209 nan 8.230 nan 0.000 0.432 129 G N -1.258 107.515 108.800 -0.045 0.000 2.402 129 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 129 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 129 G C 1.666 176.578 174.900 0.021 0.000 1.162 129 G CA 1.090 46.202 45.100 0.020 0.000 0.777 129 G HN 0.454 nan 8.290 nan 0.000 0.539 130 V N 0.415 120.316 119.914 -0.022 0.000 2.453 130 V HA 0.071 4.189 4.120 -0.003 0.000 0.247 130 V C 2.608 178.746 176.094 0.073 0.000 1.048 130 V CA 1.401 63.687 62.300 -0.024 0.000 1.049 130 V CB -0.262 31.449 31.823 -0.186 0.000 0.672 130 V HN 0.340 nan 8.190 nan 0.000 0.457 131 L N 0.460 121.718 121.223 0.058 0.000 2.217 131 L HA 0.048 4.386 4.340 -0.003 0.000 0.211 131 L C 2.917 179.821 176.870 0.057 0.000 1.107 131 L CA 1.284 56.185 54.840 0.102 0.000 0.783 131 L CB -0.902 41.196 42.059 0.065 0.000 0.919 131 L HN 0.460 nan 8.230 nan 0.000 0.442 132 A N 0.626 123.479 122.820 0.055 0.000 1.898 132 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 132 A C 2.428 180.099 177.584 0.145 0.000 1.181 132 A CA 1.581 53.688 52.037 0.117 0.000 0.620 132 A CB -1.176 17.931 19.000 0.178 0.000 0.819 132 A HN 0.407 nan 8.150 nan 0.000 0.442 133 G N -0.142 108.713 108.800 0.092 0.000 2.476 133 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 133 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 133 G C 1.590 176.514 174.900 0.040 0.000 1.164 133 G CA 1.051 46.187 45.100 0.059 0.000 0.768 133 G HN 0.428 nan 8.290 nan 0.000 0.560 134 L N 0.003 121.284 121.223 0.096 0.000 2.012 134 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 134 L C 2.864 179.709 176.870 -0.042 0.000 1.073 134 L CA 2.138 57.007 54.840 0.049 0.000 0.748 134 L CB -0.235 41.911 42.059 0.145 0.000 0.891 134 L HN 0.300 nan 8.230 nan 0.000 0.431 135 E N -0.644 119.532 120.200 -0.040 0.000 2.150 135 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 135 E C 1.987 178.585 176.600 -0.003 0.000 0.985 135 E CA 1.034 57.350 56.400 -0.139 0.000 0.814 135 E CB -0.073 29.336 29.700 -0.485 0.000 0.752 135 E HN 0.324 nan 8.360 nan 0.000 0.466 136 V N 0.566 120.516 119.914 0.061 0.000 2.295 136 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 136 V C 2.349 177.988 176.094 -0.759 0.000 1.049 136 V CA 1.723 63.842 62.300 -0.300 0.000 1.024 136 V CB -0.471 31.135 31.823 -0.362 0.000 0.648 136 V HN 0.337 nan 8.190 nan 0.000 0.447 137 L N -0.677 120.221 121.223 -0.541 0.000 2.046 137 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 137 L C 2.769 179.416 176.870 -0.372 0.000 1.077 137 L CA 1.721 56.193 54.840 -0.613 0.000 0.747 137 L CB -0.711 41.106 42.059 -0.402 0.000 0.896 137 L HN 0.246 nan 8.230 nan 0.000 0.432 138 R N -0.434 119.947 120.500 -0.199 0.000 2.091 138 R HA -0.132 4.206 4.340 -0.003 0.000 0.238 138 R C 2.301 178.578 176.300 -0.039 0.000 1.136 138 R CA 1.919 57.970 56.100 -0.083 0.000 0.959 138 R CB -0.657 29.602 30.300 -0.069 0.000 0.856 138 R HN 0.344 nan 8.270 nan 0.000 0.437 139 T N 0.746 115.257 114.554 -0.072 0.000 2.788 139 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 139 T C 1.565 176.341 174.700 0.126 0.000 1.044 139 T CA 1.254 63.363 62.100 0.015 0.000 1.139 139 T CB -0.283 68.607 68.868 0.036 0.000 0.867 139 T HN 0.201 nan 8.240 nan 0.000 0.454 140 F N 1.161 121.100 119.950 -0.018 0.000 2.102 140 F HA -0.101 4.424 4.527 -0.003 0.000 0.298 140 F C 2.665 178.547 175.800 0.137 0.000 1.105 140 F CA 0.887 58.925 58.000 0.063 0.000 1.239 140 F CB -0.124 38.852 39.000 -0.041 0.000 0.991 140 F HN 0.077 nan 8.300 nan 0.000 0.474 141 K N 0.672 121.252 120.400 0.300 0.000 2.025 141 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 141 K C 1.464 178.168 176.600 0.173 0.000 1.049 141 K CA 1.863 58.304 56.287 0.258 0.000 0.933 141 K CB -0.154 32.478 32.500 0.220 0.000 0.714 141 K HN 0.005 nan 8.250 nan 0.000 0.438 142 D N 0.334 120.812 120.400 0.130 0.000 2.221 142 D HA -0.133 4.505 4.640 -0.003 0.000 0.204 142 D C 1.092 177.458 176.300 0.110 0.000 0.982 142 D CA 0.924 54.982 54.000 0.097 0.000 0.857 142 D CB -0.106 40.736 40.800 0.070 0.000 0.934 142 D HN 0.282 nan 8.370 nan 0.000 0.475 143 N N 0.406 119.197 118.700 0.153 0.000 2.236 143 N HA -0.021 4.717 4.740 -0.003 0.000 0.196 143 N C -0.241 175.372 175.510 0.173 0.000 1.114 143 N CA -0.017 53.127 53.050 0.157 0.000 0.859 143 N CB 0.415 39.008 38.487 0.178 0.000 0.982 143 N HN 0.013 nan 8.380 nan 0.000 0.493 144 N N 0.619 119.422 118.700 0.172 0.000 2.735 144 N HA -0.264 4.474 4.740 -0.003 0.000 0.248 144 N C -0.919 174.677 175.510 0.143 0.000 1.083 144 N CA 0.669 53.802 53.050 0.139 0.000 0.703 144 N CB -1.779 36.757 38.487 0.082 0.000 1.005 144 N HN 0.464 nan 8.380 nan 0.000 0.550 145 Y N 0.227 120.570 120.300 0.071 0.000 2.367 145 Y HA 0.407 4.955 4.550 -0.003 0.000 0.342 145 Y C 0.023 175.858 175.900 -0.108 0.000 0.979 145 Y CA -0.591 57.495 58.100 -0.023 0.000 1.161 145 Y CB 0.887 39.341 38.460 -0.010 0.000 1.155 145 Y HN -0.074 nan 8.280 nan 0.000 0.503 146 V N 9.493 129.115 119.914 -0.487 0.000 2.364 146 V HA 0.306 4.424 4.120 -0.003 0.000 0.272 146 V C -1.945 173.793 176.094 -0.593 0.000 1.036 146 V CA -1.888 60.193 62.300 -0.366 0.000 0.880 146 V CB 0.744 32.420 31.823 -0.246 0.000 0.991 146 V HN 0.712 nan 8.190 nan 0.000 0.460 147 P HA 0.173 nan 4.420 nan 0.000 0.272 147 P C 0.396 177.581 177.300 -0.192 0.000 1.230 147 P CA -0.240 62.700 63.100 -0.266 0.000 0.788 147 P CB 0.921 32.556 31.700 -0.108 0.000 0.949 148 N N 0.024 118.641 118.700 -0.139 0.000 2.270 148 N HA -0.083 4.655 4.740 -0.003 0.000 0.181 148 N C 0.168 175.387 175.510 -0.484 0.000 1.016 148 N CA 1.373 54.259 53.050 -0.273 0.000 0.870 148 N CB -0.147 38.223 38.487 -0.194 0.000 0.979 148 N HN 0.516 nan 8.380 nan 0.000 0.431 149 Y N 0.467 120.772 120.300 0.009 0.000 2.602 149 Y HA 0.258 4.806 4.550 -0.003 0.000 0.342 149 Y C -0.127 175.834 175.900 0.101 0.000 1.029 149 Y CA -1.353 56.777 58.100 0.050 0.000 1.080 149 Y CB 0.769 39.270 38.460 0.068 0.000 1.284 149 Y HN -0.227 nan 8.280 nan 0.000 0.485 150 D N 0.899 121.463 120.400 0.274 0.000 2.506 150 D HA 0.229 4.867 4.640 -0.003 0.000 0.234 150 D C -0.793 175.688 176.300 0.302 0.000 1.143 150 D CA 0.594 54.743 54.000 0.248 0.000 0.871 150 D CB 0.705 41.629 40.800 0.207 0.000 1.190 150 D HN 0.132 nan 8.370 nan 0.000 0.459 151 V N 2.026 122.145 119.914 0.341 0.000 2.628 151 V HA 0.501 4.619 4.120 -0.003 0.000 0.306 151 V C 0.109 176.383 176.094 0.300 0.000 1.045 151 V CA -0.778 61.725 62.300 0.338 0.000 0.905 151 V CB 1.692 33.767 31.823 0.420 0.000 0.997 151 V HN 0.908 nan 8.190 nan 0.000 0.436 152 C N 3.335 122.782 119.300 0.245 0.000 2.797 152 C HA 0.896 5.354 4.460 -0.003 0.000 0.306 152 C C -0.661 174.421 174.990 0.152 0.000 1.207 152 C CA -0.699 58.449 59.018 0.217 0.000 1.507 152 C CB 0.964 28.857 27.740 0.254 0.000 2.028 152 C HN 0.591 nan 8.230 nan 0.000 0.475 153 V N 3.661 123.656 119.914 0.134 0.000 2.370 153 V HA 0.552 4.670 4.120 -0.003 0.000 0.283 153 V C 0.031 176.135 176.094 0.017 0.000 1.023 153 V CA -0.221 62.143 62.300 0.107 0.000 0.857 153 V CB 1.278 33.224 31.823 0.205 0.000 0.985 153 V HN 0.846 nan 8.190 nan 0.000 0.443 154 V N 5.624 125.430 119.914 -0.180 0.000 2.435 154 V HA 0.454 4.572 4.120 -0.003 0.000 0.290 154 V C -0.094 175.652 176.094 -0.580 0.000 1.030 154 V CA -0.659 61.269 62.300 -0.621 0.000 0.881 154 V CB 1.905 33.094 31.823 -1.056 0.000 0.983 154 V HN 0.586 nan 8.190 nan 0.000 0.445 155 V N 3.989 123.509 119.914 -0.657 0.000 2.328 155 V HA 0.351 4.469 4.120 -0.003 0.000 0.278 155 V C -0.705 175.125 176.094 -0.440 0.000 1.021 155 V CA -0.623 61.395 62.300 -0.471 0.000 0.838 155 V CB 0.951 32.491 31.823 -0.471 0.000 0.999 155 V HN 0.892 nan 8.190 nan 0.000 0.447 156 W N 4.194 125.436 121.300 -0.096 0.000 2.322 156 W HA 0.475 5.133 4.660 -0.003 0.000 0.307 156 W C 0.180 176.741 176.519 0.069 0.000 1.220 156 W CA -0.684 56.645 57.345 -0.028 0.000 1.210 156 W CB 0.758 30.211 29.460 -0.012 0.000 1.223 156 W HN 0.538 nan 8.180 nan 0.000 0.511 157 F N 4.555 124.637 119.950 0.221 0.000 2.572 157 F HA 0.005 4.530 4.527 -0.003 0.000 0.370 157 F C 1.124 177.022 175.800 0.164 0.000 1.103 157 F CA -0.271 57.822 58.000 0.154 0.000 1.286 157 F CB 0.242 39.326 39.000 0.140 0.000 1.105 157 F HN 0.544 nan 8.300 nan 0.000 0.583 158 N N 3.273 121.405 118.700 -0.947 0.000 2.678 158 N HA -0.267 4.471 4.740 -0.003 0.000 0.268 158 N C 1.076 176.411 175.510 -0.291 0.000 1.010 158 N CA 1.066 53.676 53.050 -0.733 0.000 0.784 158 N CB -0.539 37.322 38.487 -1.042 0.000 0.905 158 N HN 0.806 nan 8.380 nan 0.000 0.552 159 E N 0.318 120.391 120.200 -0.212 0.000 2.152 159 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 159 E C 0.760 177.223 176.600 -0.229 0.000 0.983 159 E CA 0.881 57.140 56.400 -0.235 0.000 0.818 159 E CB 0.174 29.642 29.700 -0.388 0.000 0.758 159 E HN 0.589 nan 8.360 nan 0.000 0.467 160 E N -0.208 119.862 120.200 -0.216 0.000 2.208 160 E HA -0.075 4.273 4.350 -0.003 0.000 0.193 160 E C 1.221 177.871 176.600 0.084 0.000 0.988 160 E CA 0.937 57.283 56.400 -0.089 0.000 0.828 160 E CB -0.212 29.443 29.700 -0.074 0.000 0.763 160 E HN 0.453 nan 8.360 nan 0.000 0.478 161 G N 0.590 109.454 108.800 0.108 0.000 2.198 161 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.260 161 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.260 161 G C 0.912 175.924 174.900 0.186 0.000 1.025 161 G CA 0.872 46.143 45.100 0.285 0.000 0.769 161 G HN 0.492 nan 8.290 nan 0.000 0.507 162 A N -0.404 122.443 122.820 0.045 0.000 1.881 162 A HA 0.427 4.745 4.320 -0.003 0.000 0.210 162 A C 2.120 179.643 177.584 -0.101 0.000 1.239 162 A CA 1.669 53.675 52.037 -0.052 0.000 0.629 162 A CB -0.174 18.768 19.000 -0.095 0.000 0.906 162 A HN 0.390 nan 8.150 nan 0.000 0.460 163 R N -1.784 118.615 120.500 -0.168 0.000 2.119 163 R HA 0.083 4.421 4.340 -0.003 0.000 0.222 163 R C -0.848 175.074 176.300 -0.630 0.000 1.088 163 R CA 0.564 56.417 56.100 -0.413 0.000 0.984 163 R CB -0.012 29.975 30.300 -0.522 0.000 0.884 163 R HN 0.430 nan 8.270 nan 0.000 0.447 164 F N -0.455 119.528 119.950 0.055 0.000 2.477 164 F HA 0.415 4.940 4.527 -0.003 0.000 0.335 164 F C 0.197 176.067 175.800 0.117 0.000 1.130 164 F CA -1.113 56.942 58.000 0.092 0.000 0.948 164 F CB 1.848 40.921 39.000 0.123 0.000 1.154 164 F HN -0.125 nan 8.300 nan 0.000 0.439 165 A N 3.618 126.601 122.820 0.272 0.000 3.046 165 A HA 0.388 4.706 4.320 -0.003 0.000 0.259 165 A C 0.271 178.110 177.584 0.425 0.000 1.843 165 A CA 0.163 52.365 52.037 0.276 0.000 1.451 165 A CB -0.808 18.289 19.000 0.161 0.000 1.025 165 A HN 0.605 nan 8.150 nan 0.000 0.625 166 R N 0.469 121.222 120.500 0.421 0.000 2.659 166 R HA 0.282 4.620 4.340 -0.003 0.000 0.290 166 R C -0.351 176.040 176.300 0.152 0.000 1.253 166 R CA 0.287 56.554 56.100 0.278 0.000 1.010 166 R CB 0.368 30.776 30.300 0.181 0.000 1.236 166 R HN 0.386 nan 8.270 nan 0.000 0.413 167 S N 1.817 117.491 115.700 -0.043 0.000 2.585 167 S HA 0.228 4.696 4.470 -0.003 0.000 0.273 167 S C 0.419 174.953 174.600 -0.110 0.000 1.339 167 S CA 0.301 58.443 58.200 -0.097 0.000 1.028 167 S CB 0.718 63.783 63.200 -0.226 0.000 0.906 167 S HN 0.967 nan 8.310 nan 0.000 0.528 168 C N 1.810 121.052 119.300 -0.096 0.000 4.365 168 C HA -0.144 4.314 4.460 -0.003 0.000 0.299 168 C C 1.814 176.786 174.990 -0.029 0.000 1.409 168 C CA 0.616 59.580 59.018 -0.092 0.000 2.007 168 C CB -3.435 24.232 27.740 -0.121 0.000 1.264 168 C HN 1.067 nan 8.230 nan 0.000 0.777 169 T N 0.771 115.328 114.554 0.006 0.000 2.622 169 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 169 T C 2.022 176.847 174.700 0.209 0.000 1.047 169 T CA 2.246 64.403 62.100 0.097 0.000 1.159 169 T CB -0.282 68.647 68.868 0.101 0.000 0.863 169 T HN 0.879 nan 8.240 nan 0.000 0.422 170 G N 1.339 110.328 108.800 0.316 0.000 2.418 170 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 170 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 170 G C 1.927 177.092 174.900 0.443 0.000 1.158 170 G CA 1.443 46.825 45.100 0.470 0.000 0.771 170 G HN 0.632 nan 8.290 nan 0.000 0.545 171 S N 0.243 116.058 115.700 0.192 0.000 2.428 171 S HA -0.008 4.460 4.470 -0.003 0.000 0.230 171 S C 2.365 177.000 174.600 0.058 0.000 1.014 171 S CA 1.503 59.571 58.200 -0.220 0.000 0.957 171 S CB -0.179 62.410 63.200 -1.019 0.000 0.784 171 S HN 0.198 nan 8.310 nan 0.000 0.499 172 S N 1.264 117.011 115.700 0.077 0.000 2.406 172 S HA 0.040 4.508 4.470 -0.003 0.000 0.228 172 S C 1.891 176.600 174.600 0.181 0.000 1.020 172 S CA 1.011 59.270 58.200 0.097 0.000 0.965 172 S CB -0.413 62.808 63.200 0.034 0.000 0.798 172 S HN 0.436 nan 8.310 nan 0.000 0.488 173 V N 0.080 120.130 119.914 0.226 0.000 2.307 173 V HA -0.151 3.967 4.120 -0.003 0.000 0.245 173 V C 1.827 178.136 176.094 0.358 0.000 1.045 173 V CA 1.568 64.002 62.300 0.222 0.000 1.024 173 V CB -0.641 31.291 31.823 0.183 0.000 0.651 173 V HN 0.703 nan 8.190 nan 0.000 0.449 174 W N 1.742 123.210 121.300 0.280 0.000 2.338 174 W HA -0.247 4.411 4.660 -0.003 0.000 0.304 174 W C 2.651 179.388 176.519 0.364 0.000 1.212 174 W CA 2.001 59.568 57.345 0.370 0.000 1.264 174 W CB -0.152 29.636 29.460 0.545 0.000 1.142 174 W HN 0.342 nan 8.180 nan 0.000 0.512 175 S N -1.749 114.190 115.700 0.399 0.000 2.593 175 S HA -0.002 4.466 4.470 -0.003 0.000 0.217 175 S C 0.405 175.116 174.600 0.186 0.000 0.966 175 S CA 0.944 59.203 58.200 0.099 0.000 0.914 175 S CB -0.879 62.489 63.200 0.279 0.000 0.776 175 S HN 0.608 nan 8.310 nan 0.000 0.523 176 H N -0.459 118.673 119.070 0.103 0.000 3.022 176 H HA -0.163 4.391 4.556 -0.003 0.000 0.258 176 H C 0.427 175.793 175.328 0.064 0.000 1.212 176 H CA 0.636 56.736 56.048 0.086 0.000 1.126 176 H CB -1.629 28.206 29.762 0.122 0.000 1.267 176 H HN 0.605 nan 8.280 nan 0.000 0.345 177 D N 0.554 121.054 120.400 0.166 0.000 2.323 177 D HA 0.089 4.727 4.640 -0.003 0.000 0.209 177 D C 0.419 176.745 176.300 0.044 0.000 0.973 177 D CA 0.449 54.494 54.000 0.075 0.000 0.874 177 D CB 0.463 41.285 40.800 0.037 0.000 0.930 177 D HN 0.218 nan 8.370 nan 0.000 0.521 178 L N 0.410 121.667 121.223 0.056 0.000 2.455 178 L HA 0.418 4.756 4.340 -0.003 0.000 0.264 178 L C -0.756 176.117 176.870 0.005 0.000 0.968 178 L CA -0.773 54.085 54.840 0.030 0.000 0.827 178 L CB 1.804 43.887 42.059 0.041 0.000 1.317 178 L HN -0.011 nan 8.230 nan 0.000 0.407 179 S N 3.448 119.135 115.700 -0.023 0.000 2.584 179 S HA 0.256 4.724 4.470 -0.003 0.000 0.273 179 S C 1.058 175.605 174.600 -0.088 0.000 1.311 179 S CA -0.384 57.777 58.200 -0.066 0.000 1.034 179 S CB 1.014 64.178 63.200 -0.060 0.000 0.939 179 S HN 0.793 nan 8.310 nan 0.000 0.513 180 L N 1.761 122.894 121.223 -0.149 0.000 2.042 180 L HA -0.058 4.280 4.340 -0.003 0.000 0.210 180 L C 2.192 178.856 176.870 -0.343 0.000 1.076 180 L CA 2.046 56.706 54.840 -0.300 0.000 0.749 180 L CB -1.032 40.822 42.059 -0.341 0.000 0.893 180 L HN 0.848 nan 8.230 nan 0.000 0.432 181 E N -0.585 119.531 120.200 -0.140 0.000 2.150 181 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 181 E C 2.110 178.734 176.600 0.040 0.000 0.985 181 E CA 1.253 57.653 56.400 0.001 0.000 0.814 181 E CB -0.266 29.447 29.700 0.022 0.000 0.752 181 E HN 0.609 nan 8.360 nan 0.000 0.466 182 E N 0.298 120.503 120.200 0.008 0.000 2.072 182 E HA -0.132 4.216 4.350 -0.003 0.000 0.190 182 E C 1.990 178.626 176.600 0.060 0.000 0.982 182 E CA 0.852 57.275 56.400 0.038 0.000 0.803 182 E CB -0.061 29.655 29.700 0.028 0.000 0.755 182 E HN 0.252 nan 8.360 nan 0.000 0.453 183 A N 0.626 123.462 122.820 0.026 0.000 1.883 183 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 183 A C 1.950 179.612 177.584 0.129 0.000 1.186 183 A CA 1.358 53.429 52.037 0.058 0.000 0.624 183 A CB -0.947 18.067 19.000 0.024 0.000 0.822 183 A HN 0.375 nan 8.150 nan 0.000 0.444 184 Y N 0.103 120.434 120.300 0.053 0.000 2.241 184 Y HA -0.125 4.423 4.550 -0.003 0.000 0.286 184 Y C 2.626 178.558 175.900 0.053 0.000 1.166 184 Y CA 0.643 58.783 58.100 0.068 0.000 1.203 184 Y CB -1.100 37.419 38.460 0.099 0.000 0.977 184 Y HN 0.327 nan 8.280 nan 0.000 0.529 185 G N -1.037 107.889 108.800 0.210 0.000 3.042 185 G HA2 0.114 4.072 3.960 -0.003 0.000 0.212 185 G HA3 0.114 4.072 3.960 -0.003 0.000 0.212 185 G C 0.451 175.432 174.900 0.135 0.000 1.166 185 G CA -0.302 44.883 45.100 0.141 0.000 0.767 185 G HN 0.133 nan 8.290 nan 0.000 0.546 186 L N 1.859 123.161 121.223 0.131 0.000 2.499 186 L HA 0.203 4.541 4.340 -0.003 0.000 0.273 186 L C 0.307 177.350 176.870 0.288 0.000 1.195 186 L CA -0.053 54.896 54.840 0.181 0.000 0.882 186 L CB 0.793 42.953 42.059 0.167 0.000 1.133 186 L HN 0.044 nan 8.230 nan 0.000 0.483 187 M N 2.439 122.246 119.600 0.344 0.000 2.363 187 M HA 0.243 4.721 4.480 -0.003 0.000 0.343 187 M C 0.260 176.799 176.300 0.399 0.000 1.165 187 M CA -0.483 55.029 55.300 0.354 0.000 1.046 187 M CB 1.551 34.269 32.600 0.197 0.000 1.648 187 M HN 0.638 nan 8.290 nan 0.000 0.452 188 S N 1.825 117.698 115.700 0.289 0.000 2.572 188 S HA 0.468 4.936 4.470 -0.003 0.000 0.279 188 S C -0.117 174.429 174.600 -0.090 0.000 1.341 188 S CA -0.705 57.405 58.200 -0.150 0.000 1.043 188 S CB 1.003 64.068 63.200 -0.224 0.000 0.887 188 S HN 0.586 nan 8.310 nan 0.000 0.516 189 V N 3.033 122.844 119.914 -0.173 0.000 2.881 189 V HA 0.705 4.823 4.120 -0.003 0.000 0.316 189 V C 1.143 177.175 176.094 -0.103 0.000 1.070 189 V CA 0.576 62.820 62.300 -0.094 0.000 0.976 189 V CB 0.985 32.764 31.823 -0.073 0.000 1.038 189 V HN 1.752 nan 8.190 nan 0.000 0.446 190 G N 3.772 112.530 108.800 -0.071 0.000 2.198 190 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.260 190 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.260 190 G C -0.108 174.756 174.900 -0.059 0.000 1.025 190 G CA 0.702 45.762 45.100 -0.067 0.000 0.769 190 G HN 0.752 nan 8.290 nan 0.000 0.507 191 E N -1.240 118.929 120.200 -0.052 0.000 2.266 191 E HA 0.419 4.767 4.350 -0.003 0.000 0.268 191 E C 0.667 177.250 176.600 -0.028 0.000 0.879 191 E CA -0.588 55.788 56.400 -0.038 0.000 0.762 191 E CB 1.454 31.131 29.700 -0.038 0.000 1.199 191 E HN 0.031 nan 8.360 nan 0.000 0.422 192 D N 2.220 122.606 120.400 -0.023 0.000 2.116 192 D HA -0.178 4.460 4.640 -0.003 0.000 0.193 192 D C 0.008 176.304 176.300 -0.008 0.000 0.998 192 D CA 1.536 55.524 54.000 -0.019 0.000 0.836 192 D CB 0.341 41.132 40.800 -0.015 0.000 0.951 192 D HN 0.082 nan 8.370 nan 0.000 0.449 193 K N 0.172 120.574 120.400 0.003 0.000 2.464 193 K HA 0.307 4.625 4.320 -0.003 0.000 0.252 193 K C -2.636 173.981 176.600 0.028 0.000 1.000 193 K CA -1.989 54.309 56.287 0.017 0.000 0.951 193 K CB 1.618 34.132 32.500 0.023 0.000 1.183 193 K HN -0.011 nan 8.250 nan 0.000 0.445 194 P HA 0.011 nan 4.420 nan 0.000 0.269 194 P C -1.119 176.238 177.300 0.094 0.000 1.209 194 P CA -0.017 63.116 63.100 0.055 0.000 0.776 194 P CB 0.700 32.435 31.700 0.059 0.000 0.876 195 E N 0.894 121.182 120.200 0.147 0.000 2.340 195 E HA 0.421 4.769 4.350 -0.003 0.000 0.273 195 E C -0.800 175.998 176.600 0.330 0.000 0.891 195 E CA -0.806 55.712 56.400 0.198 0.000 0.757 195 E CB 1.432 31.240 29.700 0.181 0.000 1.231 195 E HN 0.461 nan 8.360 nan 0.000 0.439 196 S N 1.525 117.380 115.700 0.259 0.000 2.614 196 S HA 0.130 4.598 4.470 -0.003 0.000 0.265 196 S C 1.255 175.960 174.600 0.175 0.000 1.303 196 S CA -0.671 57.672 58.200 0.239 0.000 1.000 196 S CB 1.442 64.741 63.200 0.164 0.000 0.935 196 S HN 0.405 nan 8.310 nan 0.000 0.551 197 V N 1.188 121.048 119.914 -0.090 0.000 2.287 197 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 197 V C 2.003 178.066 176.094 -0.052 0.000 1.053 197 V CA 2.361 64.491 62.300 -0.284 0.000 1.027 197 V CB -1.407 30.239 31.823 -0.295 0.000 0.646 197 V HN 0.932 nan 8.190 nan 0.000 0.447 198 Y N 1.329 121.563 120.300 -0.110 0.000 2.040 198 Y HA -0.331 4.217 4.550 -0.003 0.000 0.275 198 Y C 2.498 178.298 175.900 -0.167 0.000 1.171 198 Y CA 2.391 60.311 58.100 -0.300 0.000 1.123 198 Y CB -0.383 37.803 38.460 -0.457 0.000 0.963 198 Y HN 0.320 nan 8.280 nan 0.000 0.493 199 D N -0.882 119.565 120.400 0.078 0.000 2.144 199 D HA -0.151 4.487 4.640 -0.003 0.000 0.199 199 D C 2.390 178.696 176.300 0.010 0.000 0.984 199 D CA 1.514 55.544 54.000 0.050 0.000 0.834 199 D CB -0.309 40.567 40.800 0.126 0.000 0.955 199 D HN 0.333 nan 8.370 nan 0.000 0.465 200 S N 0.415 116.161 115.700 0.077 0.000 2.353 200 S HA -0.112 4.356 4.470 -0.003 0.000 0.222 200 S C 2.209 176.835 174.600 0.043 0.000 1.035 200 S CA 0.710 58.989 58.200 0.131 0.000 1.025 200 S CB -0.282 63.108 63.200 0.317 0.000 0.902 200 S HN 0.242 nan 8.310 nan 0.000 0.440 201 L N 1.146 122.325 121.223 -0.074 0.000 2.093 201 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 201 L C 2.615 179.398 176.870 -0.144 0.000 1.085 201 L CA 1.126 55.894 54.840 -0.122 0.000 0.755 201 L CB -0.408 41.490 42.059 -0.267 0.000 0.904 201 L HN 0.244 nan 8.230 nan 0.000 0.435 202 K N 0.250 120.479 120.400 -0.285 0.000 2.057 202 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 202 K C 1.868 178.401 176.600 -0.112 0.000 1.049 202 K CA 1.441 57.564 56.287 -0.272 0.000 0.931 202 K CB 0.002 32.278 32.500 -0.375 0.000 0.714 202 K HN 0.304 nan 8.250 nan 0.000 0.440 203 N N 1.182 119.852 118.700 -0.051 0.000 2.188 203 N HA -0.146 4.592 4.740 -0.003 0.000 0.184 203 N C 1.767 177.296 175.510 0.031 0.000 1.018 203 N CA 1.379 54.431 53.050 0.004 0.000 0.858 203 N CB -0.173 38.335 38.487 0.035 0.000 0.989 203 N HN 0.465 nan 8.380 nan 0.000 0.426 204 I N -4.049 116.562 120.570 0.069 0.000 3.793 204 I HA 0.365 4.533 4.170 -0.003 0.000 0.315 204 I C 0.865 177.037 176.117 0.091 0.000 1.275 204 I CA 0.200 61.586 61.300 0.143 0.000 1.214 204 I CB -0.150 37.997 38.000 0.244 0.000 1.018 204 I HN -0.020 nan 8.210 nan 0.000 0.439 205 G N 1.430 110.206 108.800 -0.039 0.000 2.212 205 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.255 205 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.255 205 G C -0.150 174.494 174.900 -0.426 0.000 1.062 205 G CA 0.250 45.220 45.100 -0.218 0.000 0.815 205 G HN 0.608 nan 8.290 nan 0.000 0.497 206 Y N -0.726 119.536 120.300 -0.062 0.000 2.716 206 Y HA 0.476 5.024 4.550 -0.003 0.000 0.260 206 Y C 1.241 177.090 175.900 -0.086 0.000 1.141 206 Y CA -0.709 57.360 58.100 -0.052 0.000 1.168 206 Y CB 0.586 39.028 38.460 -0.029 0.000 1.189 206 Y HN 0.307 nan 8.280 nan 0.000 0.549 207 I N 1.179 121.723 120.570 -0.043 0.000 2.291 207 I HA 0.289 4.457 4.170 -0.003 0.000 0.292 207 I C 1.016 177.135 176.117 0.003 0.000 1.064 207 I CA -0.119 61.160 61.300 -0.035 0.000 1.269 207 I CB 0.409 38.316 38.000 -0.154 0.000 1.418 207 I HN 0.253 nan 8.210 nan 0.000 0.485 208 G N 3.745 112.584 108.800 0.065 0.000 2.535 208 G HA2 0.170 4.128 3.960 -0.003 0.000 0.303 208 G HA3 0.170 4.128 3.960 -0.003 0.000 0.303 208 G C 0.297 175.240 174.900 0.071 0.000 1.237 208 G CA -0.351 44.789 45.100 0.066 0.000 0.986 208 G HN 0.544 nan 8.290 nan 0.000 0.494 209 D N -0.514 119.921 120.400 0.059 0.000 2.240 209 D HA 0.013 4.651 4.640 -0.003 0.000 0.206 209 D C 1.276 177.611 176.300 0.059 0.000 0.963 209 D CA 0.781 54.813 54.000 0.053 0.000 0.863 209 D CB -0.257 40.564 40.800 0.034 0.000 0.973 209 D HN 0.259 nan 8.370 nan 0.000 0.501 210 T N 3.504 118.099 114.554 0.068 0.000 2.908 210 T HA 0.127 4.475 4.350 -0.003 0.000 0.301 210 T C -2.397 172.348 174.700 0.074 0.000 1.019 210 T CA -0.845 61.289 62.100 0.057 0.000 1.152 210 T CB 1.034 69.936 68.868 0.057 0.000 0.966 210 T HN -0.068 nan 8.240 nan 0.000 0.540 211 P HA 0.219 nan 4.420 nan 0.000 0.268 211 P C -0.701 176.664 177.300 0.108 0.000 1.204 211 P CA -0.331 62.803 63.100 0.056 0.000 0.768 211 P CB 0.379 32.087 31.700 0.014 0.000 0.842 212 A N 2.184 125.086 122.820 0.136 0.000 3.063 212 A HA 0.409 4.728 4.320 -0.003 0.000 0.263 212 A C 0.336 178.057 177.584 0.229 0.000 1.736 212 A CA 0.378 52.566 52.037 0.251 0.000 1.408 212 A CB -0.998 18.126 19.000 0.207 0.000 1.108 212 A HN 0.389 nan 8.150 nan 0.000 0.621 213 S N -0.230 115.549 115.700 0.131 0.000 2.566 213 S HA 0.405 4.873 4.470 -0.003 0.000 0.273 213 S C 0.430 174.704 174.600 -0.542 0.000 1.157 213 S CA -0.496 57.644 58.200 -0.101 0.000 0.938 213 S CB 0.515 63.708 63.200 -0.012 0.000 1.087 213 S HN 0.849 nan 8.310 nan 0.000 0.474 214 Y N 3.934 123.525 120.300 -1.181 0.000 2.421 214 Y HA 0.207 4.755 4.550 -0.003 0.000 0.292 214 Y C 1.490 177.033 175.900 -0.595 0.000 1.136 214 Y CA 1.228 58.504 58.100 -1.373 0.000 1.255 214 Y CB -0.316 36.969 38.460 -1.957 0.000 0.991 214 Y HN 0.583 nan 8.280 nan 0.000 0.552 215 K N 0.008 119.673 120.400 -1.225 0.000 2.228 215 K HA -0.055 4.263 4.320 -0.003 0.000 0.202 215 K C 1.400 177.793 176.600 -0.344 0.000 1.051 215 K CA 1.160 56.990 56.287 -0.762 0.000 0.960 215 K CB 0.078 32.124 32.500 -0.756 0.000 0.743 215 K HN 0.326 nan 8.250 nan 0.000 0.458 216 E N 0.194 120.231 120.200 -0.273 0.000 2.290 216 E HA 0.006 4.354 4.350 -0.003 0.000 0.199 216 E C 0.041 176.596 176.600 -0.076 0.000 0.912 216 E CA 0.430 56.749 56.400 -0.134 0.000 0.924 216 E CB 0.123 29.764 29.700 -0.099 0.000 0.901 216 E HN 0.045 nan 8.360 nan 0.000 0.487 217 N N 1.964 120.631 118.700 -0.056 0.000 2.800 217 N HA 0.071 4.809 4.740 -0.003 0.000 0.240 217 N C -1.126 174.468 175.510 0.141 0.000 1.096 217 N CA 0.030 53.072 53.050 -0.013 0.000 0.877 217 N CB 0.393 38.829 38.487 -0.084 0.000 1.138 217 N HN -0.130 nan 8.380 nan 0.000 0.509 218 E N 1.951 122.217 120.200 0.111 0.000 2.313 218 E HA 0.396 4.744 4.350 -0.003 0.000 0.272 218 E C 0.075 176.845 176.600 0.282 0.000 1.038 218 E CA -0.577 55.950 56.400 0.211 0.000 0.863 218 E CB 1.603 31.374 29.700 0.117 0.000 1.060 218 E HN 0.593 nan 8.360 nan 0.000 0.402 219 I N -1.629 119.185 120.570 0.407 0.000 2.892 219 I HA 0.413 4.581 4.170 -0.003 0.000 0.306 219 I C -0.004 176.299 176.117 0.309 0.000 1.078 219 I CA -0.716 60.804 61.300 0.367 0.000 1.032 219 I CB 2.085 40.352 38.000 0.446 0.000 1.229 219 I HN 0.341 nan 8.210 nan 0.000 0.435 220 D N 2.135 122.697 120.400 0.270 0.000 2.277 220 D HA 0.436 5.074 4.640 -0.003 0.000 0.209 220 D C 0.298 176.718 176.300 0.200 0.000 0.970 220 D CA 0.925 55.072 54.000 0.245 0.000 0.874 220 D CB 0.619 41.585 40.800 0.276 0.000 0.982 220 D HN 0.840 nan 8.370 nan 0.000 0.504 221 A N -1.161 121.745 122.820 0.144 0.000 2.586 221 A HA 0.473 4.791 4.320 -0.003 0.000 0.290 221 A C -1.749 175.874 177.584 0.066 0.000 1.086 221 A CA -0.676 51.325 52.037 -0.061 0.000 0.665 221 A CB 1.094 19.772 19.000 -0.536 0.000 1.279 221 A HN 0.209 nan 8.150 nan 0.000 0.423 222 H N 0.530 119.473 119.070 -0.210 0.000 3.013 222 H HA 0.590 5.144 4.556 -0.003 0.000 0.326 222 H C -2.065 173.073 175.328 -0.317 0.000 0.973 222 H CA -0.243 55.754 56.048 -0.085 0.000 1.369 222 H CB 0.715 30.486 29.762 0.016 0.000 1.598 222 H HN 0.440 nan 8.280 nan 0.000 0.518 223 F N 2.474 122.217 119.950 -0.345 0.000 2.450 223 F HA 0.307 4.832 4.527 -0.003 0.000 0.332 223 F C 0.403 176.005 175.800 -0.330 0.000 1.093 223 F CA -0.681 57.148 58.000 -0.285 0.000 1.003 223 F CB 1.837 40.713 39.000 -0.206 0.000 1.151 223 F HN 0.496 nan 8.300 nan 0.000 0.474 224 E N 3.326 123.494 120.200 -0.054 0.000 2.265 224 E HA 0.424 4.772 4.350 -0.003 0.000 0.262 224 E C -1.862 174.763 176.600 0.042 0.000 0.889 224 E CA -0.946 55.456 56.400 0.003 0.000 0.789 224 E CB 1.507 31.259 29.700 0.086 0.000 1.221 224 E HN 0.612 nan 8.360 nan 0.000 0.414 225 L N 5.090 126.358 121.223 0.076 0.000 2.349 225 L HA 0.429 4.767 4.340 -0.003 0.000 0.275 225 L C -1.140 175.840 176.870 0.183 0.000 1.115 225 L CA 0.201 55.104 54.840 0.106 0.000 0.820 225 L CB 0.863 42.967 42.059 0.074 0.000 1.135 225 L HN 0.661 nan 8.230 nan 0.000 0.445 226 H N 4.181 123.337 119.070 0.143 0.000 3.046 226 H HA 0.386 4.940 4.556 -0.003 0.000 0.361 226 H C -0.875 174.495 175.328 0.070 0.000 1.235 226 H CA -0.555 55.585 56.048 0.154 0.000 1.146 226 H CB 1.805 31.706 29.762 0.230 0.000 1.859 226 H HN 0.746 nan 8.280 nan 0.000 0.548 227 I N -0.189 120.335 120.570 -0.076 0.000 2.754 227 I HA 0.105 4.273 4.170 -0.003 0.000 0.285 227 I C 1.519 177.411 176.117 -0.376 0.000 1.166 227 I CA -0.023 61.193 61.300 -0.140 0.000 1.417 227 I CB 0.778 38.683 38.000 -0.157 0.000 1.382 227 I HN 0.672 nan 8.210 nan 0.000 0.588 228 E N 3.022 122.856 120.200 -0.610 0.000 2.110 228 E HA -0.248 4.101 4.350 -0.003 0.000 0.193 228 E C 0.754 176.989 176.600 -0.608 0.000 0.988 228 E CA 1.742 57.520 56.400 -1.037 0.000 0.804 228 E CB 0.038 29.441 29.700 -0.495 0.000 0.745 228 E HN 0.901 nan 8.360 nan 0.000 0.458 229 Q N -1.949 117.669 119.800 -0.302 0.000 2.305 229 Q HA -0.190 4.148 4.340 -0.003 0.000 0.203 229 Q C 0.125 176.025 176.000 -0.168 0.000 0.663 229 Q CA 0.688 56.386 55.803 -0.176 0.000 1.389 229 Q CB -1.642 27.013 28.738 -0.138 0.000 1.566 229 Q HN 0.395 nan 8.270 nan 0.000 0.755 230 G N -0.528 108.158 108.800 -0.189 0.000 2.816 230 G HA2 0.579 4.537 3.960 -0.003 0.000 0.288 230 G HA3 0.579 4.537 3.960 -0.003 0.000 0.288 230 G C -2.571 172.253 174.900 -0.127 0.000 1.334 230 G CA -0.746 44.266 45.100 -0.148 0.000 0.978 230 G HN -0.109 nan 8.290 nan 0.000 0.493 231 P HA 0.141 nan 4.420 nan 0.000 0.251 231 P C 1.681 178.932 177.300 -0.081 0.000 1.223 231 P CA 0.042 63.092 63.100 -0.082 0.000 0.796 231 P CB 0.536 32.195 31.700 -0.068 0.000 1.068 232 I N 0.016 120.527 120.570 -0.098 0.000 2.127 232 I HA -0.255 3.913 4.170 -0.003 0.000 0.241 232 I C 2.500 178.577 176.117 -0.067 0.000 1.075 232 I CA 1.521 62.767 61.300 -0.089 0.000 1.334 232 I CB -0.652 37.275 38.000 -0.121 0.000 1.040 232 I HN -0.144 nan 8.210 nan 0.000 0.405 233 L N 0.113 121.296 121.223 -0.066 0.000 2.083 233 L HA -0.222 4.116 4.340 -0.003 0.000 0.209 233 L C 2.579 179.417 176.870 -0.053 0.000 1.083 233 L CA 1.359 56.166 54.840 -0.055 0.000 0.752 233 L CB -0.559 41.466 42.059 -0.056 0.000 0.899 233 L HN 0.334 nan 8.230 nan 0.000 0.433 234 E N 0.290 120.456 120.200 -0.056 0.000 2.047 234 E HA -0.235 4.113 4.350 -0.003 0.000 0.191 234 E C 1.607 178.186 176.600 -0.034 0.000 0.987 234 E CA 1.374 57.748 56.400 -0.043 0.000 0.799 234 E CB 0.141 29.816 29.700 -0.042 0.000 0.752 234 E HN 0.384 nan 8.360 nan 0.000 0.449 235 D N 0.678 121.055 120.400 -0.038 0.000 2.144 235 D HA -0.142 4.496 4.640 -0.003 0.000 0.199 235 D C 1.073 177.359 176.300 -0.024 0.000 0.984 235 D CA 1.090 55.072 54.000 -0.031 0.000 0.834 235 D CB -0.038 40.741 40.800 -0.035 0.000 0.955 235 D HN 0.361 nan 8.370 nan 0.000 0.465 236 E N 0.068 120.253 120.200 -0.026 0.000 2.463 236 E HA 0.054 4.402 4.350 -0.003 0.000 0.193 236 E C -0.290 176.302 176.600 -0.014 0.000 1.041 236 E CA -0.321 56.069 56.400 -0.017 0.000 0.879 236 E CB -0.224 29.465 29.700 -0.018 0.000 0.997 236 E HN 0.264 nan 8.360 nan 0.000 0.478 237 N N 2.449 121.139 118.700 -0.018 0.000 2.678 237 N HA -0.159 4.579 4.740 -0.003 0.000 0.268 237 N C -1.015 174.483 175.510 -0.019 0.000 1.010 237 N CA 0.323 53.364 53.050 -0.016 0.000 0.784 237 N CB -0.088 38.396 38.487 -0.005 0.000 0.905 237 N HN -0.002 nan 8.380 nan 0.000 0.552 238 K N 0.337 120.715 120.400 -0.037 0.000 2.203 238 K HA 0.427 4.745 4.320 -0.003 0.000 0.251 238 K C 0.587 177.129 176.600 -0.097 0.000 0.944 238 K CA -0.135 56.119 56.287 -0.056 0.000 0.829 238 K CB 1.694 34.162 32.500 -0.054 0.000 1.125 238 K HN 0.228 nan 8.250 nan 0.000 0.430 239 A N 2.226 124.952 122.820 -0.158 0.000 1.943 239 A HA 0.154 4.472 4.320 -0.003 0.000 0.213 239 A C 0.498 177.887 177.584 -0.325 0.000 1.181 239 A CA 0.982 52.865 52.037 -0.256 0.000 0.653 239 A CB 0.126 18.896 19.000 -0.382 0.000 0.833 239 A HN 0.555 nan 8.150 nan 0.000 0.451 240 I N -1.565 118.806 120.570 -0.333 0.000 2.686 240 I HA 0.539 4.707 4.170 -0.003 0.000 0.295 240 I C 0.126 176.145 176.117 -0.164 0.000 1.114 240 I CA -0.221 60.907 61.300 -0.286 0.000 1.038 240 I CB 2.201 39.937 38.000 -0.440 0.000 1.238 240 I HN 0.082 nan 8.210 nan 0.000 0.420 241 G N 6.231 114.990 108.800 -0.070 0.000 2.422 241 G HA2 0.649 4.607 3.960 -0.003 0.000 0.317 241 G HA3 0.649 4.607 3.960 -0.003 0.000 0.317 241 G C -0.601 174.237 174.900 -0.102 0.000 1.210 241 G CA -0.420 44.659 45.100 -0.035 0.000 0.930 241 G HN 0.490 nan 8.290 nan 0.000 0.468 242 I N 2.897 123.400 120.570 -0.113 0.000 2.308 242 I HA 0.078 4.246 4.170 -0.003 0.000 0.293 242 I C 0.085 176.141 176.117 -0.103 0.000 1.078 242 I CA -0.480 60.754 61.300 -0.110 0.000 1.292 242 I CB 1.268 39.224 38.000 -0.074 0.000 1.423 242 I HN 0.028 nan 8.210 nan 0.000 0.493 243 V N 5.778 125.582 119.914 -0.183 0.000 2.455 243 V HA 0.069 4.187 4.120 -0.003 0.000 0.273 243 V C 1.290 177.468 176.094 0.140 0.000 1.045 243 V CA 0.013 62.220 62.300 -0.155 0.000 0.976 243 V CB 0.857 32.420 31.823 -0.434 0.000 0.993 243 V HN 0.902 nan 8.190 nan 0.000 0.475 244 T N 0.651 115.311 114.554 0.176 0.000 2.990 244 T HA 0.506 4.854 4.350 -0.003 0.000 0.250 244 T C 0.709 175.448 174.700 0.065 0.000 1.041 244 T CA 0.461 62.671 62.100 0.184 0.000 1.010 244 T CB 0.641 69.576 68.868 0.112 0.000 1.003 244 T HN 1.081 nan 8.240 nan 0.000 0.499 245 G N 0.065 108.832 108.800 -0.056 0.000 2.430 245 G HA2 0.514 4.472 3.960 -0.003 0.000 0.300 245 G HA3 0.514 4.472 3.960 -0.003 0.000 0.300 245 G C -2.241 172.512 174.900 -0.246 0.000 1.330 245 G CA -0.461 44.368 45.100 -0.450 0.000 0.813 245 G HN 0.312 nan 8.290 nan 0.000 0.487 246 V N 0.692 120.441 119.914 -0.275 0.000 2.760 246 V HA 0.529 4.647 4.120 -0.003 0.000 0.309 246 V C 0.255 176.327 176.094 -0.038 0.000 1.077 246 V CA -0.822 61.471 62.300 -0.013 0.000 0.910 246 V CB 1.530 33.356 31.823 0.006 0.000 1.008 246 V HN 1.150 nan 8.190 nan 0.000 0.424 247 Q N 3.643 123.482 119.800 0.065 0.000 2.492 247 Q HA 0.648 4.986 4.340 -0.003 0.000 0.238 247 Q C 0.052 176.093 176.000 0.068 0.000 1.045 247 Q CA -0.125 55.645 55.803 -0.056 0.000 0.934 247 Q CB 1.137 29.852 28.738 -0.040 0.000 1.276 247 Q HN 0.942 nan 8.270 nan 0.000 0.521 248 A N 2.050 124.890 122.820 0.034 0.000 2.340 248 A HA 0.532 4.850 4.320 -0.003 0.000 0.268 248 A C -1.042 176.678 177.584 0.227 0.000 1.100 248 A CA -0.380 51.692 52.037 0.060 0.000 0.803 248 A CB -0.048 18.948 19.000 -0.006 0.000 1.043 248 A HN 0.763 nan 8.150 nan 0.000 0.488 249 Y N -0.736 119.566 120.300 0.004 0.000 2.625 249 Y HA 0.736 5.283 4.550 -0.004 0.000 0.338 249 Y C -0.921 175.009 175.900 0.050 0.000 1.123 249 Y CA -1.300 56.840 58.100 0.067 0.000 1.046 249 Y CB 1.403 39.909 38.460 0.077 0.000 1.299 249 Y HN 0.648 nan 8.280 nan 0.000 0.464 250 N N 0.775 119.675 118.700 0.333 0.000 2.336 250 N HA 0.448 5.186 4.740 -0.003 0.000 0.290 250 N C -2.419 173.448 175.510 0.595 0.000 1.058 250 N CA -0.423 52.794 53.050 0.277 0.000 0.865 250 N CB 1.364 39.994 38.487 0.238 0.000 1.581 250 N HN 0.617 nan 8.380 nan 0.000 0.480 251 W N 3.160 124.572 121.300 0.187 0.000 2.475 251 W HA 0.448 5.106 4.660 -0.004 0.000 0.317 251 W C -0.314 176.296 176.519 0.153 0.000 1.046 251 W CA -0.609 56.845 57.345 0.182 0.000 1.215 251 W CB 1.187 30.741 29.460 0.157 0.000 1.335 251 W HN 0.485 nan 8.180 nan 0.000 0.471 252 Q N 1.309 121.313 119.800 0.341 0.000 2.495 252 Q HA 0.658 4.996 4.340 -0.003 0.000 0.287 252 Q C -1.511 174.561 176.000 0.119 0.000 1.078 252 Q CA -1.247 54.693 55.803 0.228 0.000 0.793 252 Q CB 3.154 32.036 28.738 0.241 0.000 1.459 252 Q HN 0.391 nan 8.270 nan 0.000 0.422 253 K N 1.562 121.999 120.400 0.061 0.000 2.413 253 K HA 0.488 4.806 4.320 -0.003 0.000 0.257 253 K C -1.614 174.921 176.600 -0.108 0.000 0.946 253 K CA -0.613 55.648 56.287 -0.043 0.000 0.823 253 K CB 2.031 34.527 32.500 -0.007 0.000 1.109 253 K HN 0.537 nan 8.250 nan 0.000 0.427 254 V N 3.376 123.073 119.914 -0.361 0.000 2.427 254 V HA 0.334 4.452 4.120 -0.003 0.000 0.286 254 V C -0.425 175.465 176.094 -0.340 0.000 1.034 254 V CA -0.440 61.627 62.300 -0.389 0.000 0.893 254 V CB 1.878 33.253 31.823 -0.746 0.000 0.982 254 V HN 0.825 nan 8.190 nan 0.000 0.452 255 T N 4.475 118.976 114.554 -0.089 0.000 2.791 255 T HA 0.489 4.838 4.350 -0.003 0.000 0.288 255 T C -0.375 174.312 174.700 -0.021 0.000 0.999 255 T CA -0.368 61.685 62.100 -0.079 0.000 0.952 255 T CB 1.350 70.182 68.868 -0.059 0.000 0.938 255 T HN 0.304 nan 8.240 nan 0.000 0.444 256 V N 4.956 124.845 119.914 -0.042 0.000 2.407 256 V HA 0.300 4.418 4.120 -0.003 0.000 0.278 256 V C 0.020 176.049 176.094 -0.109 0.000 1.037 256 V CA -0.780 61.545 62.300 0.040 0.000 0.900 256 V CB 0.688 32.565 31.823 0.089 0.000 0.983 256 V HN 0.834 nan 8.190 nan 0.000 0.459 257 H N 3.529 122.655 119.070 0.094 0.000 2.504 257 H HA 0.605 5.159 4.556 -0.004 0.000 0.322 257 H C 0.351 175.716 175.328 0.063 0.000 1.055 257 H CA 0.090 56.178 56.048 0.068 0.000 1.231 257 H CB 2.140 31.934 29.762 0.055 0.000 1.417 257 H HN 0.827 nan 8.280 nan 0.000 0.472 258 G N 1.544 110.428 108.800 0.139 0.000 3.252 258 G HA2 0.469 4.427 3.960 -0.003 0.000 0.181 258 G HA3 0.469 4.427 3.960 -0.003 0.000 0.181 258 G C -1.003 173.948 174.900 0.086 0.000 1.187 258 G CA -0.426 44.734 45.100 0.100 0.000 0.886 258 G HN 0.390 nan 8.290 nan 0.000 0.615 259 V N 0.610 120.559 119.914 0.060 0.000 2.483 259 V HA 0.622 4.740 4.120 -0.003 0.000 0.297 259 V C 0.724 176.837 176.094 0.032 0.000 1.027 259 V CA -0.476 61.853 62.300 0.048 0.000 0.855 259 V CB 1.111 32.959 31.823 0.040 0.000 0.995 259 V HN 0.994 nan 8.190 nan 0.000 0.424 260 G N 3.232 112.050 108.800 0.030 0.000 2.365 260 G HA2 0.575 4.533 3.960 -0.003 0.000 0.249 260 G HA3 0.575 4.533 3.960 -0.003 0.000 0.249 260 G C -0.064 174.842 174.900 0.010 0.000 1.288 260 G CA 0.752 45.861 45.100 0.015 0.000 0.887 260 G HN 1.322 nan 8.290 nan 0.000 0.524 261 A N 2.246 125.064 122.820 -0.003 0.000 2.599 261 A HA 0.610 4.928 4.320 -0.003 0.000 0.290 261 A C -0.745 176.842 177.584 0.005 0.000 1.101 261 A CA -0.780 51.263 52.037 0.011 0.000 0.674 261 A CB 0.939 19.944 19.000 0.009 0.000 1.277 261 A HN 0.824 nan 8.150 nan 0.000 0.419 262 H N 1.044 120.083 119.070 -0.050 0.000 2.848 262 H HA 0.390 4.943 4.556 -0.003 0.000 0.317 262 H C 1.314 176.588 175.328 -0.090 0.000 1.046 262 H CA 0.805 56.817 56.048 -0.059 0.000 1.470 262 H CB 1.597 31.328 29.762 -0.052 0.000 1.483 262 H HN 0.745 nan 8.280 nan 0.000 0.548 263 A N 3.767 126.563 122.820 -0.040 0.000 2.067 263 A HA -0.052 4.266 4.320 -0.003 0.000 0.219 263 A C 2.191 179.790 177.584 0.025 0.000 1.158 263 A CA 1.272 53.282 52.037 -0.047 0.000 0.661 263 A CB -0.222 18.712 19.000 -0.110 0.000 0.801 263 A HN 0.776 nan 8.150 nan 0.000 0.452 264 G N -1.506 107.461 108.800 0.279 0.000 2.762 264 G HA2 0.141 4.099 3.960 -0.003 0.000 0.209 264 G HA3 0.141 4.099 3.960 -0.003 0.000 0.209 264 G C 1.319 176.198 174.900 -0.035 0.000 1.134 264 G CA 1.374 46.539 45.100 0.109 0.000 0.781 264 G HN 0.648 nan 8.290 nan 0.000 0.528 265 T N -2.723 111.790 114.554 -0.067 0.000 3.003 265 T HA 0.180 4.528 4.350 -0.003 0.000 0.261 265 T C 0.685 175.318 174.700 -0.110 0.000 1.003 265 T CA 0.051 62.058 62.100 -0.155 0.000 0.917 265 T CB 0.455 69.150 68.868 -0.288 0.000 1.084 265 T HN -0.058 nan 8.240 nan 0.000 0.522 266 T N 5.711 120.207 114.554 -0.097 0.000 2.723 266 T HA 0.433 4.781 4.350 -0.003 0.000 0.297 266 T C -2.534 172.044 174.700 -0.205 0.000 0.925 266 T CA -1.104 60.928 62.100 -0.114 0.000 1.030 266 T CB 1.110 69.926 68.868 -0.087 0.000 0.905 266 T HN 0.252 nan 8.240 nan 0.000 0.502 267 P HA 0.104 nan 4.420 nan 0.000 0.272 267 P C 0.252 177.465 177.300 -0.145 0.000 1.230 267 P CA -0.573 62.433 63.100 -0.157 0.000 0.788 267 P CB 0.983 32.664 31.700 -0.031 0.000 0.949 268 W N 1.744 123.050 121.300 0.010 0.000 2.305 268 W HA -0.219 4.441 4.660 -0.001 0.000 0.308 268 W C 2.651 179.177 176.519 0.011 0.000 1.226 268 W CA 1.548 58.899 57.345 0.010 0.000 1.253 268 W CB -0.889 28.575 29.460 0.007 0.000 1.146 268 W HN 0.441 nan 8.180 nan 0.000 0.507 269 R N 0.387 121.021 120.500 0.223 0.000 2.249 269 R HA -0.104 4.234 4.340 -0.003 0.000 0.230 269 R C 1.393 177.745 176.300 0.087 0.000 1.121 269 R CA 1.457 57.638 56.100 0.134 0.000 0.997 269 R CB -0.882 29.477 30.300 0.098 0.000 0.867 269 R HN 0.310 nan 8.270 nan 0.000 0.465 270 L N 0.168 121.428 121.223 0.062 0.000 2.731 270 L HA 0.274 4.612 4.340 -0.003 0.000 0.240 270 L C 0.476 177.365 176.870 0.031 0.000 1.120 270 L CA -0.379 54.482 54.840 0.035 0.000 0.913 270 L CB 0.270 42.336 42.059 0.011 0.000 1.213 270 L HN 0.052 nan 8.230 nan 0.000 0.515 271 R N 1.410 121.933 120.500 0.039 0.000 2.543 271 R HA 0.197 4.535 4.340 -0.003 0.000 0.277 271 R C -0.225 176.110 176.300 0.059 0.000 1.074 271 R CA 0.160 56.278 56.100 0.030 0.000 1.076 271 R CB 0.614 30.925 30.300 0.020 0.000 0.993 271 R HN -0.019 nan 8.270 nan 0.000 0.459 272 K N 2.135 122.563 120.400 0.047 0.000 2.624 272 K HA 0.093 4.411 4.320 -0.003 0.000 0.200 272 K C -1.145 175.486 176.600 0.053 0.000 1.036 272 K CA -0.440 55.883 56.287 0.059 0.000 1.029 272 K CB 0.945 33.481 32.500 0.060 0.000 1.317 272 K HN 0.406 nan 8.250 nan 0.000 0.555 273 D N 1.549 121.984 120.400 0.058 0.000 2.339 273 D HA 0.169 4.807 4.640 -0.003 0.000 0.241 273 D C 0.831 177.156 176.300 0.041 0.000 1.183 273 D CA -0.121 53.906 54.000 0.045 0.000 0.859 273 D CB 1.512 42.347 40.800 0.059 0.000 1.067 273 D HN 0.534 nan 8.370 nan 0.000 0.484 274 A N 4.018 126.857 122.820 0.032 0.000 2.014 274 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 274 A C 1.771 179.362 177.584 0.011 0.000 1.163 274 A CA 0.607 52.661 52.037 0.028 0.000 0.652 274 A CB -0.128 18.885 19.000 0.022 0.000 0.808 274 A HN 0.554 nan 8.150 nan 0.000 0.449 275 L N -1.135 120.089 121.223 0.001 0.000 2.202 275 L HA 0.130 4.468 4.340 -0.003 0.000 0.205 275 L C 2.074 178.923 176.870 -0.034 0.000 1.083 275 L CA 1.347 56.174 54.840 -0.022 0.000 0.790 275 L CB -0.611 41.435 42.059 -0.020 0.000 0.942 275 L HN 0.302 nan 8.230 nan 0.000 0.452 276 L N -0.629 120.592 121.223 -0.002 0.000 2.012 276 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 276 L C 2.483 179.342 176.870 -0.019 0.000 1.073 276 L CA 2.305 57.149 54.840 0.007 0.000 0.748 276 L CB -0.626 41.469 42.059 0.060 0.000 0.891 276 L HN 0.423 nan 8.230 nan 0.000 0.431 277 M N -0.961 118.632 119.600 -0.011 0.000 2.065 277 M HA -0.200 4.278 4.480 -0.003 0.000 0.259 277 M C 2.355 178.597 176.300 -0.097 0.000 1.069 277 M CA 2.204 57.486 55.300 -0.029 0.000 1.110 277 M CB -0.594 32.007 32.600 0.001 0.000 1.328 277 M HN 0.288 nan 8.290 nan 0.000 0.405 278 S N -0.142 115.484 115.700 -0.124 0.000 2.383 278 S HA -0.145 4.323 4.470 -0.003 0.000 0.229 278 S C 1.955 176.319 174.600 -0.394 0.000 1.030 278 S CA 1.548 59.566 58.200 -0.303 0.000 1.002 278 S CB -0.554 62.483 63.200 -0.271 0.000 0.829 278 S HN 0.603 nan 8.310 nan 0.000 0.467 279 S N 1.505 117.070 115.700 -0.226 0.000 2.359 279 S HA -0.105 4.363 4.470 -0.003 0.000 0.224 279 S C 1.844 176.366 174.600 -0.129 0.000 1.035 279 S CA 1.168 59.266 58.200 -0.170 0.000 1.018 279 S CB -0.219 62.923 63.200 -0.097 0.000 0.876 279 S HN 0.495 nan 8.310 nan 0.000 0.448 280 K N 0.723 121.065 120.400 -0.096 0.000 2.097 280 K HA 0.028 4.346 4.320 -0.003 0.000 0.206 280 K C 2.175 178.753 176.600 -0.036 0.000 1.049 280 K CA 1.237 57.494 56.287 -0.050 0.000 0.933 280 K CB -0.241 32.243 32.500 -0.026 0.000 0.717 280 K HN 0.341 nan 8.250 nan 0.000 0.442 281 M N 0.322 119.864 119.600 -0.096 0.000 2.132 281 M HA -0.139 4.339 4.480 -0.003 0.000 0.263 281 M C 2.123 178.441 176.300 0.030 0.000 1.065 281 M CA 1.516 56.794 55.300 -0.038 0.000 1.122 281 M CB -0.276 32.097 32.600 -0.377 0.000 1.365 281 M HN 0.100 nan 8.290 nan 0.000 0.411 282 I N -0.499 119.984 120.570 -0.145 0.000 2.179 282 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 282 I C 2.290 178.437 176.117 0.050 0.000 1.088 282 I CA 1.067 62.350 61.300 -0.028 0.000 1.357 282 I CB -0.340 37.572 38.000 -0.147 0.000 1.051 282 I HN 0.061 nan 8.210 nan 0.000 0.409 283 V N 0.993 120.912 119.914 0.008 0.000 2.295 283 V HA -0.309 3.809 4.120 -0.003 0.000 0.246 283 V C 2.686 178.795 176.094 0.024 0.000 1.049 283 V CA 2.054 64.368 62.300 0.024 0.000 1.024 283 V CB -1.103 30.722 31.823 0.004 0.000 0.648 283 V HN 0.502 nan 8.190 nan 0.000 0.447 284 A N 0.018 122.855 122.820 0.030 0.000 1.877 284 A HA -0.091 4.227 4.320 -0.003 0.000 0.216 284 A C 2.451 180.030 177.584 -0.009 0.000 1.186 284 A CA 2.057 54.114 52.037 0.034 0.000 0.620 284 A CB -0.866 18.183 19.000 0.082 0.000 0.822 284 A HN 0.570 nan 8.150 nan 0.000 0.443 285 A N -0.881 121.898 122.820 -0.069 0.000 1.908 285 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 285 A C 2.484 179.894 177.584 -0.291 0.000 1.181 285 A CA 2.271 54.125 52.037 -0.305 0.000 0.627 285 A CB -1.043 17.398 19.000 -0.932 0.000 0.818 285 A HN 0.495 nan 8.150 nan 0.000 0.445 286 S N -0.687 114.924 115.700 -0.148 0.000 2.368 286 S HA -0.190 4.278 4.470 -0.003 0.000 0.225 286 S C 1.929 176.602 174.600 0.123 0.000 1.030 286 S CA 1.685 59.979 58.200 0.156 0.000 0.999 286 S CB -0.350 62.977 63.200 0.211 0.000 0.844 286 S HN 0.685 nan 8.310 nan 0.000 0.459 287 E N 0.219 120.460 120.200 0.068 0.000 2.106 287 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 287 E C 2.018 178.662 176.600 0.073 0.000 0.984 287 E CA 1.216 57.651 56.400 0.059 0.000 0.806 287 E CB -0.218 29.501 29.700 0.031 0.000 0.750 287 E HN 0.537 nan 8.360 nan 0.000 0.458 288 I N 1.275 121.895 120.570 0.083 0.000 2.179 288 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 288 I C 2.577 178.841 176.117 0.245 0.000 1.088 288 I CA 1.038 62.413 61.300 0.125 0.000 1.357 288 I CB -0.292 37.742 38.000 0.057 0.000 1.051 288 I HN 0.068 nan 8.210 nan 0.000 0.409 289 A N -0.088 122.915 122.820 0.306 0.000 1.883 289 A HA -0.293 4.025 4.320 -0.003 0.000 0.217 289 A C 2.286 180.035 177.584 0.275 0.000 1.186 289 A CA 1.784 54.048 52.037 0.378 0.000 0.624 289 A CB -0.763 18.519 19.000 0.469 0.000 0.822 289 A HN 0.452 nan 8.150 nan 0.000 0.444 290 Q N -1.129 118.788 119.800 0.194 0.000 2.096 290 Q HA -0.212 4.126 4.340 -0.003 0.000 0.204 290 Q C 2.432 178.486 176.000 0.089 0.000 0.982 290 Q CA 1.530 57.411 55.803 0.130 0.000 0.850 290 Q CB -0.172 28.621 28.738 0.092 0.000 0.901 290 Q HN 0.605 nan 8.270 nan 0.000 0.422 291 R N -0.190 120.338 120.500 0.046 0.000 2.103 291 R HA -0.161 4.177 4.340 -0.003 0.000 0.242 291 R C 1.130 177.341 176.300 -0.149 0.000 1.142 291 R CA 1.366 57.415 56.100 -0.084 0.000 0.960 291 R CB -0.093 30.098 30.300 -0.181 0.000 0.858 291 R HN 0.466 nan 8.270 nan 0.000 0.439 292 H N 0.394 119.520 119.070 0.092 0.000 2.524 292 H HA 0.121 4.676 4.556 -0.003 0.000 0.280 292 H C 0.005 175.469 175.328 0.227 0.000 1.018 292 H CA -0.013 56.100 56.048 0.109 0.000 1.165 292 H CB 0.150 29.945 29.762 0.055 0.000 1.411 292 H HN 0.277 nan 8.280 nan 0.000 0.569 293 N N 0.736 119.586 118.700 0.250 0.000 2.721 293 N HA -0.136 4.602 4.740 -0.003 0.000 0.249 293 N C 0.709 176.340 175.510 0.202 0.000 1.072 293 N CA 0.959 54.132 53.050 0.204 0.000 0.710 293 N CB -1.188 37.400 38.487 0.169 0.000 0.993 293 N HN 0.516 nan 8.380 nan 0.000 0.547 294 G N -0.689 108.306 108.800 0.325 0.000 2.795 294 G HA2 0.807 4.765 3.960 -0.003 0.000 0.267 294 G HA3 0.807 4.765 3.960 -0.003 0.000 0.267 294 G C -0.273 174.777 174.900 0.249 0.000 1.362 294 G CA -0.677 44.608 45.100 0.309 0.000 1.048 294 G HN 0.103 nan 8.290 nan 0.000 0.547 295 L N -0.504 120.879 121.223 0.267 0.000 2.381 295 L HA 0.609 4.947 4.340 -0.003 0.000 0.268 295 L C -1.359 175.663 176.870 0.254 0.000 0.997 295 L CA -0.724 54.242 54.840 0.211 0.000 0.818 295 L CB 2.412 44.543 42.059 0.121 0.000 1.310 295 L HN 0.483 nan 8.230 nan 0.000 0.416 296 F N 1.017 120.953 119.950 -0.023 0.000 2.565 296 F HA 0.751 5.277 4.527 -0.002 0.000 0.313 296 F C -0.827 174.859 175.800 -0.190 0.000 1.091 296 F CA -0.182 57.655 58.000 -0.272 0.000 0.915 296 F CB 2.273 41.031 39.000 -0.405 0.000 1.208 296 F HN 0.330 nan 8.300 nan 0.000 0.453 297 T N 4.609 118.371 114.554 -1.320 0.000 3.032 297 T HA 0.274 4.622 4.350 -0.003 0.000 0.312 297 T C -1.677 172.322 174.700 -1.168 0.000 1.078 297 T CA -0.534 60.952 62.100 -1.023 0.000 1.028 297 T CB 1.050 69.636 68.868 -0.469 0.000 1.091 297 T HN 0.790 nan 8.240 nan 0.000 0.457 298 C N 2.904 121.723 119.300 -0.802 0.000 2.255 298 C HA 0.748 5.206 4.460 -0.003 0.000 0.326 298 C C 1.560 176.411 174.990 -0.233 0.000 1.258 298 C CA -0.001 58.806 59.018 -0.351 0.000 1.676 298 C CB -1.085 26.606 27.740 -0.082 0.000 2.314 298 C HN 1.141 nan 8.230 nan 0.000 0.509 299 G N 4.881 113.552 108.800 -0.214 0.000 2.939 299 G HA2 0.296 4.254 3.960 -0.003 0.000 0.216 299 G HA3 0.296 4.254 3.960 -0.003 0.000 0.216 299 G C 0.192 175.019 174.900 -0.121 0.000 1.125 299 G CA 0.156 45.152 45.100 -0.174 0.000 0.766 299 G HN 0.670 nan 8.290 nan 0.000 0.541 300 I N 0.713 121.230 120.570 -0.089 0.000 2.533 300 I HA 0.565 4.733 4.170 -0.003 0.000 0.290 300 I C -1.458 174.678 176.117 0.031 0.000 1.056 300 I CA -0.841 60.432 61.300 -0.045 0.000 1.057 300 I CB 2.662 40.620 38.000 -0.070 0.000 1.240 300 I HN -0.072 nan 8.210 nan 0.000 0.423 301 I N 5.526 126.117 120.570 0.034 0.000 2.692 301 I HA 0.420 4.588 4.170 -0.003 0.000 0.293 301 I C -1.979 174.173 176.117 0.060 0.000 1.200 301 I CA -0.221 61.126 61.300 0.077 0.000 1.036 301 I CB 2.202 40.228 38.000 0.043 0.000 1.258 301 I HN 0.495 nan 8.210 nan 0.000 0.421 302 D N 7.163 127.609 120.400 0.076 0.000 2.855 302 D HA 0.489 5.127 4.640 -0.003 0.000 0.241 302 D C -1.036 175.314 176.300 0.084 0.000 1.277 302 D CA -0.272 53.769 54.000 0.069 0.000 0.918 302 D CB 2.396 43.215 40.800 0.032 0.000 1.462 302 D HN 0.569 nan 8.370 nan 0.000 0.559 303 A N 2.651 125.547 122.820 0.126 0.000 2.305 303 A HA 0.589 4.907 4.320 -0.003 0.000 0.322 303 A C -0.128 177.545 177.584 0.149 0.000 1.187 303 A CA -0.554 51.551 52.037 0.114 0.000 0.825 303 A CB 1.074 20.125 19.000 0.085 0.000 1.164 303 A HN 0.369 nan 8.150 nan 0.000 0.498 304 K N 2.921 123.373 120.400 0.086 0.000 2.259 304 K HA 0.458 4.776 4.320 -0.003 0.000 0.249 304 K C -2.330 174.305 176.600 0.059 0.000 0.942 304 K CA -1.792 54.545 56.287 0.083 0.000 0.816 304 K CB 2.326 34.855 32.500 0.048 0.000 1.155 304 K HN 0.389 nan 8.250 nan 0.000 0.428 305 P HA -0.048 nan 4.420 nan 0.000 0.255 305 P C -0.836 176.566 177.300 0.170 0.000 1.248 305 P CA 0.033 63.183 63.100 0.085 0.000 0.807 305 P CB -0.062 31.668 31.700 0.050 0.000 1.150 306 Y N -0.453 119.836 120.300 -0.020 0.000 2.924 306 Y HA -0.132 4.416 4.550 -0.003 0.000 0.085 306 Y C -0.894 174.990 175.900 -0.027 0.000 2.077 306 Y CA 0.588 58.675 58.100 -0.021 0.000 1.050 306 Y CB -1.724 36.728 38.460 -0.015 0.000 1.711 306 Y HN 0.154 nan 8.280 nan 0.000 0.318 307 S N 2.640 118.242 115.700 -0.163 0.000 2.542 307 S HA 0.526 4.994 4.470 -0.003 0.000 0.276 307 S C 0.227 174.716 174.600 -0.185 0.000 1.148 307 S CA -0.358 57.754 58.200 -0.147 0.000 0.886 307 S CB 1.215 64.373 63.200 -0.069 0.000 1.109 307 S HN 0.574 nan 8.310 nan 0.000 0.458 308 V N 3.331 123.144 119.914 -0.169 0.000 2.392 308 V HA -0.147 3.971 4.120 -0.003 0.000 0.249 308 V C 1.747 177.760 176.094 -0.134 0.000 1.059 308 V CA 2.318 64.529 62.300 -0.147 0.000 1.051 308 V CB -0.833 30.924 31.823 -0.110 0.000 0.658 308 V HN 0.909 nan 8.190 nan 0.000 0.455 309 N N -0.280 118.331 118.700 -0.149 0.000 2.273 309 N HA 0.209 4.947 4.740 -0.003 0.000 0.231 309 N C -0.263 175.093 175.510 -0.256 0.000 1.134 309 N CA 0.002 52.933 53.050 -0.199 0.000 0.856 309 N CB -0.021 38.331 38.487 -0.225 0.000 1.068 309 N HN 0.469 nan 8.380 nan 0.000 0.510 310 I N 0.949 121.414 120.570 -0.174 0.000 2.418 310 I HA 0.354 4.522 4.170 -0.003 0.000 0.287 310 I C 0.019 176.079 176.117 -0.096 0.000 1.008 310 I CA -1.070 60.148 61.300 -0.137 0.000 1.104 310 I CB 1.988 39.932 38.000 -0.094 0.000 1.264 310 I HN -0.171 nan 8.210 nan 0.000 0.438 311 I N 8.034 128.557 120.570 -0.080 0.000 2.752 311 I HA 0.012 4.180 4.170 -0.003 0.000 0.286 311 I C -2.015 174.085 176.117 -0.028 0.000 1.180 311 I CA -1.133 60.135 61.300 -0.053 0.000 1.404 311 I CB -0.111 37.860 38.000 -0.048 0.000 1.389 311 I HN 0.208 nan 8.210 nan 0.000 0.549 312 P HA 0.003 nan 4.420 nan 0.000 0.263 312 P C 0.771 178.078 177.300 0.011 0.000 1.195 312 P CA 0.201 63.300 63.100 -0.002 0.000 0.762 312 P CB 0.793 32.494 31.700 0.000 0.000 0.799 313 G N 2.349 111.161 108.800 0.020 0.000 2.838 313 G HA2 0.004 3.962 3.960 -0.003 0.000 0.210 313 G HA3 0.004 3.962 3.960 -0.003 0.000 0.210 313 G C 0.110 175.027 174.900 0.027 0.000 1.153 313 G CA 0.216 45.336 45.100 0.035 0.000 0.778 313 G HN 0.551 nan 8.290 nan 0.000 0.539 314 E N -0.140 120.058 120.200 -0.002 0.000 2.311 314 E HA 0.466 4.814 4.350 -0.003 0.000 0.281 314 E C -1.910 174.665 176.600 -0.041 0.000 0.905 314 E CA -0.509 55.846 56.400 -0.073 0.000 0.778 314 E CB 2.500 32.147 29.700 -0.089 0.000 1.240 314 E HN -0.098 nan 8.360 nan 0.000 0.410 315 V N 2.566 122.453 119.914 -0.046 0.000 2.638 315 V HA 0.460 4.578 4.120 -0.003 0.000 0.306 315 V C -0.439 175.689 176.094 0.057 0.000 1.052 315 V CA -0.788 61.531 62.300 0.032 0.000 0.885 315 V CB 1.988 33.854 31.823 0.072 0.000 0.999 315 V HN 0.634 nan 8.190 nan 0.000 0.424 316 S N 4.705 120.448 115.700 0.071 0.000 2.475 316 S HA 0.905 5.373 4.470 -0.003 0.000 0.298 316 S C -0.792 173.909 174.600 0.168 0.000 1.119 316 S CA -0.456 57.772 58.200 0.047 0.000 1.085 316 S CB 1.034 64.235 63.200 0.002 0.000 1.028 316 S HN 0.707 nan 8.310 nan 0.000 0.489 317 F N -0.397 119.544 119.950 -0.016 0.000 2.641 317 F HA 0.726 5.251 4.527 -0.003 0.000 0.308 317 F C -0.244 175.561 175.800 0.008 0.000 1.105 317 F CA -1.055 56.936 58.000 -0.015 0.000 0.964 317 F CB 0.727 39.717 39.000 -0.017 0.000 1.294 317 F HN 0.460 nan 8.300 nan 0.000 0.442 318 T N 1.016 115.631 114.554 0.103 0.000 2.907 318 T HA 0.778 5.126 4.350 -0.003 0.000 0.284 318 T C -0.991 173.766 174.700 0.095 0.000 1.004 318 T CA -0.644 61.457 62.100 0.001 0.000 1.063 318 T CB 1.572 70.371 68.868 -0.114 0.000 0.992 318 T HN 0.631 nan 8.240 nan 0.000 0.483 319 L N 2.604 123.892 121.223 0.108 0.000 2.376 319 L HA 0.502 4.840 4.340 -0.003 0.000 0.275 319 L C -0.485 176.455 176.870 0.118 0.000 0.987 319 L CA -0.466 54.528 54.840 0.256 0.000 0.828 319 L CB 1.859 44.288 42.059 0.616 0.000 1.249 319 L HN 0.752 nan 8.230 nan 0.000 0.409 320 D N 3.199 123.507 120.400 -0.153 0.000 2.461 320 D HA 0.338 4.976 4.640 -0.003 0.000 0.240 320 D C -1.323 175.006 176.300 0.048 0.000 1.094 320 D CA -0.164 53.840 54.000 0.008 0.000 0.868 320 D CB 0.499 41.165 40.800 -0.223 0.000 1.062 320 D HN 0.145 nan 8.370 nan 0.000 0.530 321 F N 2.950 123.138 119.950 0.397 0.000 2.436 321 F HA 0.523 5.048 4.527 -0.004 0.000 0.340 321 F C 0.924 176.913 175.800 0.316 0.000 1.113 321 F CA -0.643 57.575 58.000 0.363 0.000 1.022 321 F CB 1.416 40.604 39.000 0.312 0.000 1.128 321 F HN -0.021 nan 8.300 nan 0.000 0.466 322 R N 2.400 123.175 120.500 0.458 0.000 2.725 322 R HA 0.504 4.842 4.340 -0.003 0.000 0.277 322 R C -1.629 174.863 176.300 0.319 0.000 0.987 322 R CA -1.057 55.252 56.100 0.349 0.000 0.901 322 R CB 2.749 33.198 30.300 0.250 0.000 1.207 322 R HN 0.638 nan 8.270 nan 0.000 0.463 323 H N 2.366 121.518 119.070 0.137 0.000 3.112 323 H HA 0.149 4.703 4.556 -0.003 0.000 0.347 323 H C -2.283 172.995 175.328 -0.082 0.000 1.188 323 H CA -1.573 54.505 56.048 0.050 0.000 1.240 323 H CB 2.809 32.595 29.762 0.039 0.000 1.920 323 H HN 0.274 nan 8.280 nan 0.000 0.535 324 P HA -0.122 nan 4.420 nan 0.000 0.218 324 P C 0.585 177.803 177.300 -0.137 0.000 1.148 324 P CA 0.818 63.650 63.100 -0.446 0.000 0.822 324 P CB 0.375 31.544 31.700 -0.886 0.000 0.784 325 S N 0.015 115.838 115.700 0.206 0.000 2.452 325 S HA 0.148 4.616 4.470 -0.003 0.000 0.284 325 S C 1.014 175.584 174.600 -0.049 0.000 1.171 325 S CA -0.669 57.539 58.200 0.013 0.000 1.064 325 S CB 0.108 63.278 63.200 -0.051 0.000 0.967 325 S HN -0.140 nan 8.310 nan 0.000 0.484 326 D N 3.900 124.251 120.400 -0.082 0.000 2.133 326 D HA -0.131 4.507 4.640 -0.003 0.000 0.195 326 D C 1.046 177.276 176.300 -0.116 0.000 0.997 326 D CA 1.551 55.497 54.000 -0.091 0.000 0.840 326 D CB -0.027 40.716 40.800 -0.096 0.000 0.947 326 D HN 0.650 nan 8.370 nan 0.000 0.452 327 D N -0.173 120.148 120.400 -0.131 0.000 2.117 327 D HA -0.084 4.554 4.640 -0.003 0.000 0.198 327 D C 2.286 178.459 176.300 -0.211 0.000 0.982 327 D CA 0.358 54.270 54.000 -0.147 0.000 0.828 327 D CB -0.216 40.510 40.800 -0.124 0.000 0.967 327 D HN 0.081 nan 8.370 nan 0.000 0.464 328 V N 0.917 120.654 119.914 -0.297 0.000 2.453 328 V HA -0.157 3.961 4.120 -0.003 0.000 0.247 328 V C 2.379 178.224 176.094 -0.414 0.000 1.048 328 V CA 0.773 62.797 62.300 -0.460 0.000 1.049 328 V CB -0.373 30.951 31.823 -0.832 0.000 0.672 328 V HN 0.131 nan 8.190 nan 0.000 0.457 329 L N 1.269 122.335 121.223 -0.261 0.000 2.012 329 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 329 L C 2.507 179.268 176.870 -0.181 0.000 1.073 329 L CA 2.422 57.190 54.840 -0.120 0.000 0.748 329 L CB -0.974 41.090 42.059 0.007 0.000 0.891 329 L HN 0.221 nan 8.230 nan 0.000 0.431 330 A N -1.560 121.156 122.820 -0.174 0.000 1.917 330 A HA -0.260 4.058 4.320 -0.003 0.000 0.219 330 A C 2.287 179.735 177.584 -0.226 0.000 1.182 330 A CA 2.544 54.478 52.037 -0.172 0.000 0.633 330 A CB -1.329 17.588 19.000 -0.139 0.000 0.819 330 A HN 0.544 nan 8.150 nan 0.000 0.448 331 T N -0.049 114.337 114.554 -0.280 0.000 2.708 331 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 331 T C 1.955 176.400 174.700 -0.425 0.000 1.037 331 T CA 1.883 63.778 62.100 -0.342 0.000 1.146 331 T CB -0.333 68.279 68.868 -0.426 0.000 0.865 331 T HN 0.467 nan 8.240 nan 0.000 0.435 332 M N 0.500 119.798 119.600 -0.503 0.000 2.082 332 M HA -0.075 4.403 4.480 -0.003 0.000 0.258 332 M C 2.191 178.135 176.300 -0.593 0.000 1.069 332 M CA 1.707 56.716 55.300 -0.486 0.000 1.102 332 M CB -0.642 31.747 32.600 -0.351 0.000 1.336 332 M HN 0.191 nan 8.290 nan 0.000 0.404 333 L N -0.456 120.437 121.223 -0.550 0.000 2.093 333 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 333 L C 2.543 179.201 176.870 -0.353 0.000 1.085 333 L CA 1.207 55.735 54.840 -0.520 0.000 0.755 333 L CB -0.746 41.133 42.059 -0.301 0.000 0.904 333 L HN 0.315 nan 8.230 nan 0.000 0.435 334 K N 0.691 120.928 120.400 -0.272 0.000 2.057 334 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 334 K C 1.931 178.408 176.600 -0.204 0.000 1.049 334 K CA 1.557 57.728 56.287 -0.194 0.000 0.931 334 K CB 0.045 32.450 32.500 -0.158 0.000 0.714 334 K HN 0.323 nan 8.250 nan 0.000 0.440 335 E N -0.092 119.966 120.200 -0.236 0.000 2.106 335 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 335 E C 1.966 178.395 176.600 -0.286 0.000 0.984 335 E CA 0.839 57.120 56.400 -0.197 0.000 0.806 335 E CB -0.062 29.561 29.700 -0.129 0.000 0.750 335 E HN 0.433 nan 8.360 nan 0.000 0.458 336 A N 1.676 124.231 122.820 -0.441 0.000 1.877 336 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 336 A C 2.423 179.447 177.584 -0.932 0.000 1.186 336 A CA 1.748 53.349 52.037 -0.727 0.000 0.620 336 A CB -0.723 17.804 19.000 -0.789 0.000 0.822 336 A HN 0.295 nan 8.150 nan 0.000 0.443 337 A N -0.139 122.376 122.820 -0.509 0.000 1.883 337 A HA 0.099 4.417 4.320 -0.003 0.000 0.217 337 A C 2.517 180.063 177.584 -0.063 0.000 1.186 337 A CA 2.359 54.288 52.037 -0.181 0.000 0.624 337 A CB -1.068 17.913 19.000 -0.032 0.000 0.822 337 A HN 1.124 nan 8.150 nan 0.000 0.444 338 A N -0.641 122.116 122.820 -0.104 0.000 1.930 338 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 338 A C 1.969 179.544 177.584 -0.016 0.000 1.175 338 A CA 2.074 54.091 52.037 -0.032 0.000 0.627 338 A CB -0.400 18.572 19.000 -0.047 0.000 0.815 338 A HN 0.538 nan 8.150 nan 0.000 0.443 339 E N -0.669 119.473 120.200 -0.096 0.000 2.152 339 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 339 E C 1.489 178.164 176.600 0.125 0.000 0.983 339 E CA 0.983 57.368 56.400 -0.026 0.000 0.818 339 E CB -0.385 29.267 29.700 -0.079 0.000 0.758 339 E HN 0.492 nan 8.360 nan 0.000 0.467 340 F N 1.399 121.329 119.950 -0.034 0.000 2.102 340 F HA -0.094 4.431 4.527 -0.004 0.000 0.298 340 F C 1.937 177.753 175.800 0.026 0.000 1.105 340 F CA 1.290 59.220 58.000 -0.118 0.000 1.239 340 F CB -1.152 37.611 39.000 -0.396 0.000 0.991 340 F HN 0.093 nan 8.300 nan 0.000 0.474 341 D N -0.271 120.335 120.400 0.342 0.000 2.149 341 D HA -0.178 4.460 4.640 -0.003 0.000 0.198 341 D C 2.412 178.819 176.300 0.179 0.000 0.990 341 D CA 1.058 55.230 54.000 0.287 0.000 0.839 341 D CB -0.383 40.538 40.800 0.202 0.000 0.948 341 D HN 0.190 nan 8.370 nan 0.000 0.460 342 R N 0.170 120.750 120.500 0.132 0.000 2.062 342 R HA -0.016 4.322 4.340 -0.003 0.000 0.231 342 R C 2.472 178.828 176.300 0.094 0.000 1.136 342 R CA 0.671 56.826 56.100 0.092 0.000 0.948 342 R CB -0.362 29.976 30.300 0.063 0.000 0.845 342 R HN 0.162 nan 8.270 nan 0.000 0.430 343 L N 0.467 121.755 121.223 0.107 0.000 2.079 343 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 343 L C 2.451 179.370 176.870 0.082 0.000 1.081 343 L CA 0.849 55.740 54.840 0.086 0.000 0.752 343 L CB -0.312 41.802 42.059 0.091 0.000 0.896 343 L HN 0.263 nan 8.230 nan 0.000 0.433 344 I N -0.109 120.528 120.570 0.112 0.000 2.454 344 I HA -0.279 3.889 4.170 -0.003 0.000 0.254 344 I C 2.226 178.408 176.117 0.108 0.000 1.156 344 I CA 1.626 63.002 61.300 0.126 0.000 1.433 344 I CB -0.146 37.989 38.000 0.225 0.000 1.082 344 I HN 0.106 nan 8.210 nan 0.000 0.432 345 K N -0.153 120.306 120.400 0.097 0.000 2.361 345 K HA 0.181 4.499 4.320 -0.003 0.000 0.196 345 K C 0.470 177.107 176.600 0.061 0.000 1.039 345 K CA 0.371 56.704 56.287 0.077 0.000 1.001 345 K CB 0.158 32.700 32.500 0.070 0.000 0.795 345 K HN 0.250 nan 8.250 nan 0.000 0.495 346 I N 2.474 123.079 120.570 0.058 0.000 2.243 346 I HA 0.061 4.229 4.170 -0.003 0.000 0.297 346 I C -0.691 175.455 176.117 0.048 0.000 1.161 346 I CA -0.364 60.963 61.300 0.046 0.000 1.298 346 I CB -0.297 37.725 38.000 0.037 0.000 1.475 346 I HN 0.072 nan 8.210 nan 0.000 0.561 347 N N 3.333 122.064 118.700 0.052 0.000 2.777 347 N HA 0.125 4.863 4.740 -0.003 0.000 0.260 347 N C 0.058 175.605 175.510 0.061 0.000 1.113 347 N CA -0.338 52.749 53.050 0.062 0.000 0.996 347 N CB 1.335 39.864 38.487 0.070 0.000 1.584 347 N HN 0.168 nan 8.380 nan 0.000 0.573 348 D N 1.808 122.248 120.400 0.067 0.000 2.133 348 D HA -0.060 4.578 4.640 -0.003 0.000 0.195 348 D C 1.728 178.067 176.300 0.065 0.000 0.997 348 D CA 1.819 55.857 54.000 0.065 0.000 0.840 348 D CB -0.153 40.693 40.800 0.078 0.000 0.947 348 D HN 0.734 nan 8.370 nan 0.000 0.452 349 G N -1.024 107.820 108.800 0.074 0.000 2.708 349 G HA2 0.311 4.269 3.960 -0.003 0.000 0.210 349 G HA3 0.311 4.269 3.960 -0.003 0.000 0.210 349 G C 0.682 175.614 174.900 0.053 0.000 1.141 349 G CA 0.638 45.776 45.100 0.063 0.000 0.788 349 G HN 0.603 nan 8.290 nan 0.000 0.531 350 G N -1.821 107.011 108.800 0.053 0.000 2.576 350 G HA2 0.455 4.413 3.960 -0.003 0.000 0.686 350 G HA3 0.455 4.413 3.960 -0.003 0.000 0.686 350 G C -0.117 174.817 174.900 0.056 0.000 1.242 350 G CA -0.424 44.705 45.100 0.049 0.000 0.819 350 G HN 1.233 nan 8.290 nan 0.000 0.655 351 A N 0.668 123.522 122.820 0.056 0.000 2.540 351 A HA 0.585 4.903 4.320 -0.003 0.000 0.239 351 A C 0.793 178.422 177.584 0.075 0.000 1.061 351 A CA 0.566 52.643 52.037 0.066 0.000 0.758 351 A CB 0.194 19.232 19.000 0.063 0.000 0.991 351 A HN 1.395 nan 8.150 nan 0.000 0.502 352 L N 1.716 122.995 121.223 0.092 0.000 2.567 352 L HA 0.594 4.932 4.340 -0.003 0.000 0.238 352 L C 1.088 178.039 176.870 0.135 0.000 1.168 352 L CA 0.681 55.587 54.840 0.111 0.000 0.817 352 L CB 1.087 43.215 42.059 0.115 0.000 1.409 352 L HN 0.914 nan 8.230 nan 0.000 0.502 353 S N -1.157 114.645 115.700 0.171 0.000 2.627 353 S HA 0.790 5.258 4.470 -0.003 0.000 0.283 353 S C -1.255 173.527 174.600 0.303 0.000 1.127 353 S CA -0.666 57.645 58.200 0.185 0.000 0.863 353 S CB 1.779 65.029 63.200 0.083 0.000 1.121 353 S HN 0.553 nan 8.310 nan 0.000 0.479 354 Y N -0.781 119.593 120.300 0.122 0.000 2.562 354 Y HA 0.844 5.392 4.550 -0.003 0.000 0.345 354 Y C -1.195 174.772 175.900 0.111 0.000 1.045 354 Y CA -0.934 57.240 58.100 0.124 0.000 1.028 354 Y CB 1.142 39.628 38.460 0.044 0.000 1.297 354 Y HN 0.767 nan 8.280 nan 0.000 0.463 355 E N 1.352 121.600 120.200 0.080 0.000 2.277 355 E HA 0.628 4.976 4.350 -0.003 0.000 0.266 355 E C -1.449 175.202 176.600 0.086 0.000 0.901 355 E CA -1.429 54.953 56.400 -0.030 0.000 0.782 355 E CB 2.276 32.013 29.700 0.061 0.000 1.228 355 E HN 0.569 nan 8.360 nan 0.000 0.424 356 S N 1.013 116.744 115.700 0.051 0.000 2.538 356 S HA 0.317 4.785 4.470 -0.003 0.000 0.288 356 S C -1.574 173.072 174.600 0.076 0.000 1.108 356 S CA -0.762 57.509 58.200 0.118 0.000 0.971 356 S CB 0.921 64.253 63.200 0.221 0.000 1.041 356 S HN 0.553 nan 8.310 nan 0.000 0.483 357 E N 2.197 122.443 120.200 0.076 0.000 2.210 357 E HA 0.530 4.878 4.350 -0.003 0.000 0.266 357 E C -1.095 175.565 176.600 0.101 0.000 0.883 357 E CA -0.745 55.700 56.400 0.076 0.000 0.761 357 E CB 1.394 31.132 29.700 0.064 0.000 1.156 357 E HN 0.367 nan 8.360 nan 0.000 0.412 358 T N 4.516 119.130 114.554 0.100 0.000 2.814 358 T HA 0.157 4.505 4.350 -0.003 0.000 0.297 358 T C 0.928 175.708 174.700 0.132 0.000 0.956 358 T CA -0.221 61.952 62.100 0.121 0.000 1.123 358 T CB 0.502 69.422 68.868 0.088 0.000 0.902 358 T HN 0.526 nan 8.240 nan 0.000 0.528 359 L N 1.868 123.206 121.223 0.193 0.000 2.316 359 L HA 0.310 4.648 4.340 -0.003 0.000 0.207 359 L C 1.098 178.081 176.870 0.188 0.000 1.070 359 L CA 0.498 55.474 54.840 0.226 0.000 0.820 359 L CB 0.211 42.473 42.059 0.339 0.000 0.992 359 L HN 0.570 nan 8.230 nan 0.000 0.466 360 Q N -0.094 119.797 119.800 0.151 0.000 2.403 360 Q HA 0.367 4.705 4.340 -0.003 0.000 0.267 360 Q C -1.930 174.007 176.000 -0.106 0.000 0.991 360 Q CA -0.320 55.459 55.803 -0.041 0.000 0.906 360 Q CB 2.950 31.542 28.738 -0.244 0.000 1.422 360 Q HN -0.163 nan 8.270 nan 0.000 0.400 361 V N 2.390 122.207 119.914 -0.163 0.000 2.357 361 V HA 0.502 4.621 4.120 -0.003 0.000 0.284 361 V C -0.505 175.390 176.094 -0.333 0.000 1.018 361 V CA -0.393 61.789 62.300 -0.196 0.000 0.841 361 V CB 1.505 33.261 31.823 -0.113 0.000 0.991 361 V HN 0.660 nan 8.190 nan 0.000 0.437 362 S N 7.561 122.958 115.700 -0.503 0.000 2.542 362 S HA 0.492 4.960 4.470 -0.003 0.000 0.245 362 S C -2.332 172.034 174.600 -0.389 0.000 1.325 362 S CA -1.338 56.508 58.200 -0.592 0.000 1.176 362 S CB 0.973 63.452 63.200 -1.201 0.000 1.045 362 S HN 0.586 nan 8.310 nan 0.000 0.481 363 P HA 0.152 nan 4.420 nan 0.000 0.269 363 P C -0.162 177.046 177.300 -0.154 0.000 1.217 363 P CA -0.188 62.810 63.100 -0.169 0.000 0.783 363 P CB 0.366 31.978 31.700 -0.147 0.000 0.898 364 A N 2.102 124.844 122.820 -0.130 0.000 2.498 364 A HA 0.286 4.604 4.320 -0.003 0.000 0.239 364 A C 0.044 177.520 177.584 -0.179 0.000 1.068 364 A CA -0.002 51.949 52.037 -0.143 0.000 0.766 364 A CB -0.283 18.624 19.000 -0.156 0.000 1.003 364 A HN 0.365 nan 8.150 nan 0.000 0.497 365 V N 3.279 123.056 119.914 -0.228 0.000 2.495 365 V HA 0.252 4.370 4.120 -0.003 0.000 0.298 365 V C -0.058 175.792 176.094 -0.405 0.000 1.031 365 V CA -0.690 61.429 62.300 -0.301 0.000 0.871 365 V CB 1.653 33.269 31.823 -0.346 0.000 0.988 365 V HN 0.968 nan 8.190 nan 0.000 0.432 366 N N 3.431 121.943 118.700 -0.313 0.000 2.426 366 N HA 0.564 5.302 4.740 -0.003 0.000 0.275 366 N C -0.827 174.551 175.510 -0.221 0.000 1.019 366 N CA -0.523 52.359 53.050 -0.280 0.000 0.941 366 N CB 0.990 39.377 38.487 -0.166 0.000 1.123 366 N HN 0.441 nan 8.380 nan 0.000 0.486 367 F N 1.067 120.982 119.950 -0.058 0.000 2.440 367 F HA 0.112 4.637 4.527 -0.003 0.000 0.323 367 F C 1.356 177.129 175.800 -0.044 0.000 1.192 367 F CA -0.264 57.705 58.000 -0.051 0.000 1.252 367 F CB 0.310 39.272 39.000 -0.063 0.000 1.214 367 F HN 0.380 nan 8.300 nan 0.000 0.578 368 H N 2.408 121.564 119.070 0.144 0.000 2.722 368 H HA 0.065 4.619 4.556 -0.003 0.000 0.328 368 H C 0.919 176.256 175.328 0.016 0.000 1.067 368 H CA 0.046 56.115 56.048 0.035 0.000 1.447 368 H CB 1.062 30.816 29.762 -0.013 0.000 1.469 368 H HN 0.604 nan 8.280 nan 0.000 0.544 369 E N 3.659 123.905 120.200 0.077 0.000 2.160 369 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 369 E C 2.191 178.903 176.600 0.186 0.000 0.991 369 E CA 0.629 57.097 56.400 0.113 0.000 0.810 369 E CB 0.153 29.872 29.700 0.031 0.000 0.742 369 E HN 0.449 nan 8.360 nan 0.000 0.466 370 V N 0.970 121.100 119.914 0.360 0.000 2.255 370 V HA -0.321 3.797 4.120 -0.003 0.000 0.247 370 V C 2.543 178.688 176.094 0.086 0.000 1.051 370 V CA 1.923 64.298 62.300 0.125 0.000 1.018 370 V CB -0.565 31.257 31.823 -0.002 0.000 0.641 370 V HN 0.352 nan 8.190 nan 0.000 0.445 371 C N -0.585 118.718 119.300 0.006 0.000 2.457 371 C HA 0.019 4.477 4.460 -0.003 0.000 0.278 371 C C 2.544 177.553 174.990 0.032 0.000 1.309 371 C CA 0.313 59.272 59.018 -0.097 0.000 1.735 371 C CB -0.903 26.496 27.740 -0.567 0.000 1.992 371 C HN 0.523 nan 8.230 nan 0.000 0.493 372 I N 1.213 121.804 120.570 0.036 0.000 2.226 372 I HA -0.207 3.961 4.170 -0.003 0.000 0.245 372 I C 2.676 178.847 176.117 0.090 0.000 1.100 372 I CA 1.703 63.037 61.300 0.058 0.000 1.374 372 I CB -0.488 37.556 38.000 0.074 0.000 1.057 372 I HN 0.291 nan 8.210 nan 0.000 0.413 373 E N 0.767 121.026 120.200 0.097 0.000 2.058 373 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 373 E C 2.252 178.924 176.600 0.120 0.000 0.997 373 E CA 1.819 58.280 56.400 0.102 0.000 0.801 373 E CB -0.350 29.390 29.700 0.068 0.000 0.746 373 E HN 0.472 nan 8.360 nan 0.000 0.450 374 C N -0.671 118.720 119.300 0.152 0.000 2.429 374 C HA -0.056 4.402 4.460 -0.003 0.000 0.277 374 C C 2.694 177.768 174.990 0.141 0.000 1.262 374 C CA 0.776 59.903 59.018 0.181 0.000 1.733 374 C CB -0.815 27.117 27.740 0.320 0.000 2.010 374 C HN 0.301 nan 8.230 nan 0.000 0.483 375 V N 0.888 120.896 119.914 0.156 0.000 2.358 375 V HA -0.181 3.937 4.120 -0.003 0.000 0.246 375 V C 2.455 178.559 176.094 0.016 0.000 1.047 375 V CA 2.371 64.716 62.300 0.076 0.000 1.035 375 V CB -0.820 31.042 31.823 0.065 0.000 0.658 375 V HN 0.563 nan 8.190 nan 0.000 0.452 376 S N -0.026 115.704 115.700 0.050 0.000 2.359 376 S HA -0.231 4.237 4.470 -0.003 0.000 0.224 376 S C 2.059 176.763 174.600 0.173 0.000 1.035 376 S CA 1.635 59.878 58.200 0.072 0.000 1.018 376 S CB -0.366 62.981 63.200 0.245 0.000 0.876 376 S HN 0.548 nan 8.310 nan 0.000 0.448 377 R N 0.900 121.510 120.500 0.185 0.000 2.096 377 R HA -0.033 4.305 4.340 -0.003 0.000 0.235 377 R C 2.744 179.120 176.300 0.126 0.000 1.127 377 R CA 1.383 57.594 56.100 0.184 0.000 0.968 377 R CB -0.606 29.772 30.300 0.131 0.000 0.861 377 R HN 0.396 nan 8.270 nan 0.000 0.440 378 S N 0.593 116.333 115.700 0.067 0.000 2.368 378 S HA -0.126 4.342 4.470 -0.003 0.000 0.225 378 S C 2.081 176.709 174.600 0.048 0.000 1.030 378 S CA 1.226 59.445 58.200 0.032 0.000 0.999 378 S CB -0.078 63.117 63.200 -0.008 0.000 0.844 378 S HN 0.427 nan 8.310 nan 0.000 0.459 379 A N 0.276 123.087 122.820 -0.015 0.000 1.873 379 A HA 0.138 4.456 4.320 -0.003 0.000 0.215 379 A C 1.909 179.503 177.584 0.017 0.000 1.186 379 A CA 1.240 53.249 52.037 -0.047 0.000 0.616 379 A CB -1.017 17.784 19.000 -0.332 0.000 0.823 379 A HN 0.647 nan 8.150 nan 0.000 0.442 380 F N -0.084 119.941 119.950 0.124 0.000 2.407 380 F HA 0.026 4.551 4.527 -0.003 0.000 0.299 380 F C 2.589 178.431 175.800 0.070 0.000 1.097 380 F CA 0.511 58.572 58.000 0.101 0.000 1.422 380 F CB 0.048 39.088 39.000 0.067 0.000 1.067 380 F HN 0.269 nan 8.300 nan 0.000 0.539 381 A N -0.581 122.363 122.820 0.205 0.000 2.119 381 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 381 A C 1.864 179.458 177.584 0.017 0.000 1.153 381 A CA 1.118 53.214 52.037 0.100 0.000 0.692 381 A CB -0.264 18.777 19.000 0.068 0.000 0.799 381 A HN 0.468 nan 8.150 nan 0.000 0.458 382 Q N -2.553 117.243 119.800 -0.006 0.000 2.245 382 Q HA 0.339 4.677 4.340 -0.003 0.000 0.250 382 Q C -1.047 174.570 176.000 -0.638 0.000 0.830 382 Q CA -0.017 55.621 55.803 -0.275 0.000 0.950 382 Q CB 0.970 29.553 28.738 -0.259 0.000 1.124 382 Q HN 0.570 nan 8.270 nan 0.000 0.502 383 F N 0.250 120.213 119.950 0.022 0.000 2.613 383 F HA 0.416 4.941 4.527 -0.003 0.000 0.314 383 F C -0.171 175.680 175.800 0.085 0.000 1.075 383 F CA -1.347 56.669 58.000 0.027 0.000 0.945 383 F CB 1.286 40.276 39.000 -0.017 0.000 1.310 383 F HN -0.406 nan 8.300 nan 0.000 0.467 384 K N 0.953 121.511 120.400 0.262 0.000 2.319 384 K HA 0.133 4.451 4.320 -0.003 0.000 0.265 384 K C 1.042 177.801 176.600 0.265 0.000 1.000 384 K CA -0.039 56.373 56.287 0.208 0.000 0.943 384 K CB 0.539 33.124 32.500 0.141 0.000 0.950 384 K HN 0.521 nan 8.250 nan 0.000 0.485 385 K N 1.227 121.786 120.400 0.265 0.000 2.059 385 K HA -0.222 4.096 4.320 -0.003 0.000 0.212 385 K C 0.802 177.549 176.600 0.246 0.000 1.050 385 K CA 2.210 58.692 56.287 0.325 0.000 0.927 385 K CB -0.005 32.582 32.500 0.144 0.000 0.714 385 K HN 0.748 nan 8.250 nan 0.000 0.447 386 D N -0.359 120.132 120.400 0.151 0.000 2.363 386 D HA -0.125 4.513 4.640 -0.003 0.000 0.226 386 D C 1.156 177.504 176.300 0.080 0.000 1.020 386 D CA 0.663 54.724 54.000 0.102 0.000 0.892 386 D CB -0.045 40.798 40.800 0.073 0.000 0.900 386 D HN 0.200 nan 8.370 nan 0.000 0.531 387 Q N 0.141 119.997 119.800 0.094 0.000 2.360 387 Q HA 0.169 4.507 4.340 -0.003 0.000 0.202 387 Q C -0.136 175.834 176.000 -0.050 0.000 0.915 387 Q CA 0.140 55.965 55.803 0.037 0.000 0.943 387 Q CB 1.601 30.398 28.738 0.099 0.000 1.064 387 Q HN 0.209 nan 8.270 nan 0.000 0.511 388 V N 0.799 120.705 119.914 -0.013 0.000 2.656 388 V HA 0.514 4.632 4.120 -0.003 0.000 0.307 388 V C -0.269 175.811 176.094 -0.023 0.000 1.051 388 V CA -0.867 61.367 62.300 -0.109 0.000 0.893 388 V CB 2.672 34.319 31.823 -0.293 0.000 0.999 388 V HN 0.019 nan 8.190 nan 0.000 0.426 389 R N 2.447 122.914 120.500 -0.055 0.000 2.604 389 R HA 0.433 4.771 4.340 -0.003 0.000 0.281 389 R C -0.964 175.330 176.300 -0.011 0.000 1.020 389 R CA -0.665 55.433 56.100 -0.003 0.000 0.899 389 R CB 2.287 32.581 30.300 -0.010 0.000 1.205 389 R HN 0.835 nan 8.270 nan 0.000 0.450 390 Q N 2.733 122.551 119.800 0.029 0.000 2.332 390 Q HA 0.346 4.684 4.340 -0.003 0.000 0.263 390 Q C -0.473 175.537 176.000 0.016 0.000 0.979 390 Q CA 0.391 56.213 55.803 0.031 0.000 0.885 390 Q CB 1.204 29.984 28.738 0.071 0.000 1.218 390 Q HN 0.476 nan 8.270 nan 0.000 0.405 391 I N 2.357 122.929 120.570 0.003 0.000 2.841 391 I HA 0.407 4.575 4.170 -0.003 0.000 0.298 391 I C -1.601 174.525 176.117 0.016 0.000 1.304 391 I CA -0.792 60.483 61.300 -0.042 0.000 1.019 391 I CB 1.378 39.357 38.000 -0.034 0.000 1.282 391 I HN 0.753 nan 8.210 nan 0.000 0.432 392 W N 4.196 125.511 121.300 0.025 0.000 2.578 392 W HA 0.640 5.297 4.660 -0.004 0.000 0.353 392 W C -0.797 175.787 176.519 0.109 0.000 1.088 392 W CA -1.067 56.283 57.345 0.009 0.000 1.235 392 W CB 0.967 30.416 29.460 -0.017 0.000 1.362 392 W HN 0.503 nan 8.180 nan 0.000 0.592 393 S N 0.583 116.555 115.700 0.454 0.000 2.513 393 S HA 0.376 4.844 4.470 -0.003 0.000 0.276 393 S C 1.061 175.981 174.600 0.535 0.000 1.254 393 S CA 0.254 58.761 58.200 0.511 0.000 1.053 393 S CB 0.922 64.459 63.200 0.563 0.000 0.958 393 S HN 0.687 nan 8.310 nan 0.000 0.491 394 G N 3.264 112.260 108.800 0.327 0.000 2.511 394 G HA2 0.348 4.306 3.960 -0.003 0.000 0.217 394 G HA3 0.348 4.306 3.960 -0.003 0.000 0.217 394 G C 0.458 175.417 174.900 0.099 0.000 1.133 394 G CA 0.430 45.692 45.100 0.271 0.000 0.792 394 G HN 0.989 nan 8.290 nan 0.000 0.539 395 A N -0.028 122.825 122.820 0.055 0.000 2.303 395 A HA 0.716 5.034 4.320 -0.003 0.000 0.317 395 A C 0.701 178.117 177.584 -0.280 0.000 1.149 395 A CA 0.102 52.022 52.037 -0.195 0.000 0.822 395 A CB 0.832 19.666 19.000 -0.276 0.000 1.131 395 A HN 0.480 nan 8.150 nan 0.000 0.493 396 G N 0.632 109.187 108.800 -0.409 0.000 2.467 396 G HA2 0.525 4.483 3.960 -0.003 0.000 0.257 396 G HA3 0.525 4.483 3.960 -0.003 0.000 0.257 396 G C -0.319 174.310 174.900 -0.452 0.000 1.227 396 G CA -0.143 44.861 45.100 -0.159 0.000 0.835 396 G HN 0.766 nan 8.290 nan 0.000 0.556 397 H N 0.095 119.204 119.070 0.065 0.000 2.946 397 H HA 0.198 4.753 4.556 -0.003 0.000 0.365 397 H C 0.127 175.437 175.328 -0.030 0.000 1.197 397 H CA -0.694 55.380 56.048 0.043 0.000 1.131 397 H CB 2.364 32.184 29.762 0.097 0.000 1.849 397 H HN 0.470 nan 8.280 nan 0.000 0.555 398 D N 0.440 120.865 120.400 0.041 0.000 2.221 398 D HA -0.107 4.531 4.640 -0.003 0.000 0.204 398 D C 1.485 177.582 176.300 -0.338 0.000 0.982 398 D CA 1.107 54.913 54.000 -0.325 0.000 0.857 398 D CB 0.123 40.539 40.800 -0.640 0.000 0.934 398 D HN 0.297 nan 8.370 nan 0.000 0.475 399 S N 0.105 115.782 115.700 -0.039 0.000 2.419 399 S HA -0.148 4.320 4.470 -0.003 0.000 0.235 399 S C 2.194 176.887 174.600 0.154 0.000 1.019 399 S CA 0.427 58.649 58.200 0.038 0.000 0.982 399 S CB -0.221 63.056 63.200 0.128 0.000 0.789 399 S HN 0.404 nan 8.310 nan 0.000 0.490 400 C N 1.387 120.766 119.300 0.132 0.000 2.422 400 C HA -0.041 4.417 4.460 -0.003 0.000 0.279 400 C C 2.708 177.673 174.990 -0.041 0.000 1.305 400 C CA 0.451 59.498 59.018 0.049 0.000 1.757 400 C CB -0.987 26.763 27.740 0.018 0.000 1.962 400 C HN 0.560 nan 8.230 nan 0.000 0.499 401 Q N 0.102 119.840 119.800 -0.104 0.000 2.302 401 Q HA -0.044 4.294 4.340 -0.003 0.000 0.202 401 Q C 2.302 178.309 176.000 0.011 0.000 0.936 401 Q CA 1.824 57.573 55.803 -0.091 0.000 0.886 401 Q CB -0.810 27.830 28.738 -0.163 0.000 0.986 401 Q HN 0.868 nan 8.270 nan 0.000 0.487 402 T N -1.962 112.549 114.554 -0.071 0.000 3.014 402 T HA 0.189 4.537 4.350 -0.003 0.000 0.263 402 T C 1.984 176.748 174.700 0.107 0.000 1.078 402 T CA 0.756 62.920 62.100 0.106 0.000 1.135 402 T CB -0.052 68.698 68.868 -0.198 0.000 0.895 402 T HN 0.147 nan 8.240 nan 0.000 0.480 403 A N 3.069 125.916 122.820 0.044 0.000 1.940 403 A HA 0.054 4.373 4.320 -0.003 0.000 0.219 403 A C 0.339 177.894 177.584 -0.048 0.000 1.176 403 A CA 1.247 53.322 52.037 0.063 0.000 0.631 403 A CB -1.678 17.413 19.000 0.152 0.000 0.814 403 A HN 0.509 nan 8.150 nan 0.000 0.446 404 P HA -0.074 nan 4.420 nan 0.000 0.230 404 P C 0.725 177.697 177.300 -0.546 0.000 1.158 404 P CA 1.143 63.987 63.100 -0.427 0.000 0.769 404 P CB -0.028 31.284 31.700 -0.647 0.000 0.807 405 H N -2.168 116.836 119.070 -0.110 0.000 2.657 405 H HA 0.226 4.780 4.556 -0.003 0.000 0.262 405 H C 0.896 176.225 175.328 0.002 0.000 0.965 405 H CA 0.486 56.438 56.048 -0.160 0.000 1.184 405 H CB 0.461 29.966 29.762 -0.428 0.000 1.443 405 H HN -0.030 nan 8.280 nan 0.000 0.462 406 V N -0.833 119.187 119.914 0.177 0.000 2.914 406 V HA 0.522 4.640 4.120 -0.003 0.000 0.314 406 V C -2.856 173.262 176.094 0.041 0.000 1.084 406 V CA -2.949 59.433 62.300 0.137 0.000 0.963 406 V CB 2.481 34.435 31.823 0.219 0.000 1.025 406 V HN -0.183 nan 8.190 nan 0.000 0.432 407 P HA 0.237 nan 4.420 nan 0.000 0.260 407 P C -0.199 176.960 177.300 -0.235 0.000 1.185 407 P CA 0.804 63.748 63.100 -0.260 0.000 0.763 407 P CB 0.129 31.534 31.700 -0.491 0.000 0.776 408 T N 0.534 115.004 114.554 -0.140 0.000 2.909 408 T HA 0.726 5.074 4.350 -0.003 0.000 0.299 408 T C -0.835 173.575 174.700 -0.484 0.000 1.073 408 T CA -0.555 61.363 62.100 -0.303 0.000 0.999 408 T CB 1.501 70.309 68.868 -0.099 0.000 1.098 408 T HN 0.165 nan 8.240 nan 0.000 0.477 409 S N 1.445 116.660 115.700 -0.808 0.000 2.625 409 S HA 0.807 5.275 4.470 -0.003 0.000 0.271 409 S C -1.509 172.589 174.600 -0.837 0.000 1.161 409 S CA -0.856 56.768 58.200 -0.960 0.000 0.820 409 S CB 1.408 64.312 63.200 -0.494 0.000 1.137 409 S HN 0.873 nan 8.310 nan 0.000 0.470 410 M N 1.997 121.156 119.600 -0.735 0.000 2.619 410 M HA 0.599 5.077 4.480 -0.003 0.000 0.297 410 M C -1.454 174.678 176.300 -0.280 0.000 1.229 410 M CA -0.598 54.439 55.300 -0.438 0.000 0.860 410 M CB 2.004 34.306 32.600 -0.497 0.000 1.741 410 M HN 0.444 nan 8.290 nan 0.000 0.462 411 I N 1.153 121.637 120.570 -0.143 0.000 2.433 411 I HA 0.471 4.639 4.170 -0.003 0.000 0.292 411 I C -1.195 174.986 176.117 0.107 0.000 1.001 411 I CA -0.212 61.048 61.300 -0.066 0.000 1.119 411 I CB 1.446 39.435 38.000 -0.018 0.000 1.289 411 I HN 0.522 nan 8.210 nan 0.000 0.438 412 F N 6.030 125.946 119.950 -0.057 0.000 2.458 412 F HA 0.642 5.167 4.527 -0.004 0.000 0.330 412 F C 0.285 176.033 175.800 -0.086 0.000 1.082 412 F CA -1.096 56.877 58.000 -0.045 0.000 0.995 412 F CB 1.923 40.897 39.000 -0.043 0.000 1.170 412 F HN 0.324 nan 8.300 nan 0.000 0.478 413 I N 0.356 120.975 120.570 0.082 0.000 2.957 413 I HA 0.628 4.796 4.170 -0.003 0.000 0.310 413 I C -2.955 173.095 176.117 -0.111 0.000 1.063 413 I CA -3.067 58.201 61.300 -0.054 0.000 1.033 413 I CB 1.777 39.722 38.000 -0.092 0.000 1.230 413 I HN 0.188 nan 8.210 nan 0.000 0.447 414 P HA 0.170 nan 4.420 nan 0.000 0.272 414 P C -1.002 176.203 177.300 -0.158 0.000 1.223 414 P CA -0.111 62.913 63.100 -0.127 0.000 0.784 414 P CB 0.752 32.391 31.700 -0.101 0.000 0.923 415 S N 1.321 116.938 115.700 -0.138 0.000 2.478 415 S HA 0.256 4.724 4.470 -0.003 0.000 0.312 415 S C -0.290 174.278 174.600 -0.053 0.000 1.094 415 S CA -0.809 57.320 58.200 -0.118 0.000 1.081 415 S CB 0.633 63.761 63.200 -0.121 0.000 1.007 415 S HN 0.306 nan 8.310 nan 0.000 0.475 416 K N 2.429 122.834 120.400 0.008 0.000 2.472 416 K HA -0.052 4.266 4.320 -0.003 0.000 0.280 416 K C -0.292 176.321 176.600 0.021 0.000 1.028 416 K CA 0.492 56.813 56.287 0.057 0.000 1.045 416 K CB 0.028 32.634 32.500 0.177 0.000 0.902 416 K HN 0.619 nan 8.250 nan 0.000 0.478 417 D N 2.996 123.392 120.400 -0.007 0.000 3.070 417 D HA -0.216 4.422 4.640 -0.003 0.000 0.220 417 D C 0.648 176.926 176.300 -0.036 0.000 1.176 417 D CA 1.489 55.474 54.000 -0.025 0.000 0.924 417 D CB -1.391 39.391 40.800 -0.030 0.000 1.124 417 D HN 1.042 nan 8.370 nan 0.000 0.411 418 G N -0.212 108.562 108.800 -0.043 0.000 2.179 418 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.257 418 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.257 418 G C 0.056 174.923 174.900 -0.055 0.000 1.010 418 G CA 0.501 45.562 45.100 -0.064 0.000 0.736 418 G HN 0.518 nan 8.290 nan 0.000 0.513 419 L N 1.167 122.375 121.223 -0.025 0.000 2.265 419 L HA 0.818 5.156 4.340 -0.003 0.000 0.288 419 L C 0.248 177.128 176.870 0.016 0.000 1.058 419 L CA 0.242 55.080 54.840 -0.005 0.000 0.809 419 L CB 1.532 43.603 42.059 0.020 0.000 1.179 419 L HN 0.252 nan 8.230 nan 0.000 0.429 420 S N 3.057 118.756 115.700 -0.001 0.000 2.697 420 S HA 0.494 4.962 4.470 -0.003 0.000 0.289 420 S C -0.517 174.142 174.600 0.098 0.000 1.149 420 S CA -0.424 57.800 58.200 0.040 0.000 0.850 420 S CB 0.585 63.772 63.200 -0.022 0.000 1.151 420 S HN 0.845 nan 8.310 nan 0.000 0.491 421 H N 0.428 119.509 119.070 0.019 0.000 2.756 421 H HA -0.139 4.415 4.556 -0.003 0.000 0.315 421 H C -0.362 174.934 175.328 -0.053 0.000 1.210 421 H CA 0.821 56.860 56.048 -0.015 0.000 1.150 421 H CB -1.142 28.601 29.762 -0.031 0.000 1.463 421 H HN 0.444 nan 8.280 nan 0.000 0.427 422 N N -0.630 118.114 118.700 0.073 0.000 2.555 422 N HA 0.006 4.744 4.740 -0.003 0.000 0.265 422 N C 0.508 176.064 175.510 0.077 0.000 1.135 422 N CA -0.521 52.531 53.050 0.003 0.000 0.925 422 N CB 0.960 39.481 38.487 0.056 0.000 1.662 422 N HN 0.095 nan 8.380 nan 0.000 0.489 423 Y N 1.092 121.436 120.300 0.072 0.000 2.139 423 Y HA -0.238 4.310 4.550 -0.003 0.000 0.282 423 Y C 0.965 176.816 175.900 -0.083 0.000 1.179 423 Y CA 1.380 59.478 58.100 -0.002 0.000 1.161 423 Y CB -0.027 38.386 38.460 -0.079 0.000 0.970 423 Y HN 0.570 nan 8.280 nan 0.000 0.511 424 Y N 0.700 121.039 120.300 0.064 0.000 2.477 424 Y HA -0.001 4.548 4.550 -0.003 0.000 0.303 424 Y C 0.913 176.894 175.900 0.134 0.000 1.202 424 Y CA -0.245 57.819 58.100 -0.061 0.000 1.282 424 Y CB -0.595 37.698 38.460 -0.278 0.000 1.071 424 Y HN 0.082 nan 8.280 nan 0.000 0.510 425 E N 0.829 121.198 120.200 0.281 0.000 2.529 425 E HA -0.097 4.251 4.350 -0.003 0.000 0.259 425 E C -1.343 175.519 176.600 0.437 0.000 0.966 425 E CA 0.268 56.838 56.400 0.284 0.000 0.937 425 E CB 0.315 30.166 29.700 0.253 0.000 0.923 425 E HN 0.343 nan 8.360 nan 0.000 0.468 426 Y N 2.242 122.606 120.300 0.107 0.000 2.442 426 Y HA 0.300 4.848 4.550 -0.003 0.000 0.330 426 Y C -1.500 174.193 175.900 -0.345 0.000 1.100 426 Y CA -0.539 57.531 58.100 -0.051 0.000 1.034 426 Y CB 1.873 40.369 38.460 0.061 0.000 1.285 426 Y HN 0.425 nan 8.280 nan 0.000 0.440 427 S N 3.242 118.078 115.700 -1.439 0.000 2.538 427 S HA 0.502 4.970 4.470 -0.003 0.000 0.288 427 S C -0.895 172.856 174.600 -1.416 0.000 1.108 427 S CA -0.837 56.677 58.200 -1.144 0.000 0.971 427 S CB 1.448 64.126 63.200 -0.871 0.000 1.041 427 S HN 0.775 nan 8.310 nan 0.000 0.483 428 S N 2.723 117.934 115.700 -0.815 0.000 2.593 428 S HA 0.303 4.771 4.470 -0.003 0.000 0.269 428 S C -2.007 172.408 174.600 -0.309 0.000 1.334 428 S CA -0.837 57.086 58.200 -0.461 0.000 1.015 428 S CB 0.259 63.417 63.200 -0.069 0.000 0.912 428 S HN 0.348 nan 8.310 nan 0.000 0.541 429 P HA -0.139 nan 4.420 nan 0.000 0.216 429 P C 1.386 178.651 177.300 -0.059 0.000 1.150 429 P CA 1.335 64.381 63.100 -0.091 0.000 0.843 429 P CB 0.050 31.730 31.700 -0.033 0.000 0.787 430 E N -0.249 119.928 120.200 -0.039 0.000 2.072 430 E HA -0.207 4.141 4.350 -0.003 0.000 0.191 430 E C 1.862 178.456 176.600 -0.010 0.000 0.985 430 E CA 1.043 57.442 56.400 -0.003 0.000 0.801 430 E CB -0.145 29.565 29.700 0.018 0.000 0.750 430 E HN 0.302 nan 8.360 nan 0.000 0.452 431 E N 0.309 120.468 120.200 -0.068 0.000 2.077 431 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 431 E C 2.131 178.677 176.600 -0.089 0.000 0.989 431 E CA 1.124 57.466 56.400 -0.096 0.000 0.800 431 E CB -0.067 29.536 29.700 -0.162 0.000 0.746 431 E HN 0.300 nan 8.360 nan 0.000 0.452 432 I N 0.945 121.446 120.570 -0.115 0.000 2.179 432 I HA -0.291 3.877 4.170 -0.003 0.000 0.242 432 I C 2.599 178.731 176.117 0.025 0.000 1.088 432 I CA 1.355 62.612 61.300 -0.072 0.000 1.357 432 I CB -0.119 37.823 38.000 -0.097 0.000 1.051 432 I HN 0.112 nan 8.210 nan 0.000 0.409 433 E N 0.978 121.202 120.200 0.040 0.000 2.077 433 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 433 E C 1.969 178.681 176.600 0.187 0.000 0.989 433 E CA 1.405 57.879 56.400 0.122 0.000 0.800 433 E CB 0.053 29.805 29.700 0.086 0.000 0.746 433 E HN 0.375 nan 8.360 nan 0.000 0.452 434 N N 0.143 118.936 118.700 0.155 0.000 2.061 434 N HA -0.147 4.591 4.740 -0.003 0.000 0.193 434 N C 1.782 177.370 175.510 0.130 0.000 1.030 434 N CA 1.478 54.669 53.050 0.235 0.000 0.856 434 N CB -0.886 37.668 38.487 0.110 0.000 1.023 434 N HN 0.336 nan 8.380 nan 0.000 0.424 435 G N -0.046 108.784 108.800 0.050 0.000 2.402 435 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.216 435 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.216 435 G C 1.429 176.372 174.900 0.073 0.000 1.162 435 G CA 0.342 45.459 45.100 0.028 0.000 0.777 435 G HN 0.313 nan 8.290 nan 0.000 0.539 436 F N 1.589 121.531 119.950 -0.013 0.000 2.102 436 F HA 0.016 4.541 4.527 -0.003 0.000 0.298 436 F C 2.602 178.389 175.800 -0.021 0.000 1.105 436 F CA 1.802 59.786 58.000 -0.027 0.000 1.239 436 F CB -0.187 38.794 39.000 -0.032 0.000 0.991 436 F HN 0.048 nan 8.300 nan 0.000 0.474 437 K N -0.099 120.228 120.400 -0.122 0.000 2.063 437 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 437 K C 2.006 178.511 176.600 -0.159 0.000 1.048 437 K CA 1.692 57.864 56.287 -0.193 0.000 0.928 437 K CB -0.490 32.022 32.500 0.019 0.000 0.713 437 K HN 0.206 nan 8.250 nan 0.000 0.442 438 V N 1.231 121.125 119.914 -0.033 0.000 2.358 438 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 438 V C 2.101 178.119 176.094 -0.126 0.000 1.047 438 V CA 1.435 63.715 62.300 -0.035 0.000 1.035 438 V CB -0.379 31.439 31.823 -0.008 0.000 0.658 438 V HN 0.275 nan 8.190 nan 0.000 0.452 439 L N -0.076 121.049 121.223 -0.164 0.000 2.017 439 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 439 L C 2.234 178.917 176.870 -0.311 0.000 1.073 439 L CA 2.001 56.722 54.840 -0.198 0.000 0.745 439 L CB -0.677 41.301 42.059 -0.135 0.000 0.894 439 L HN 0.304 nan 8.230 nan 0.000 0.432 440 L N -0.494 120.446 121.223 -0.471 0.000 2.012 440 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 440 L C 2.526 179.222 176.870 -0.290 0.000 1.073 440 L CA 2.228 56.771 54.840 -0.494 0.000 0.748 440 L CB -0.850 40.738 42.059 -0.786 0.000 0.891 440 L HN 0.499 nan 8.230 nan 0.000 0.431 441 Q N -0.502 119.154 119.800 -0.240 0.000 2.172 441 Q HA -0.017 4.321 4.340 -0.003 0.000 0.200 441 Q C 2.094 178.019 176.000 -0.124 0.000 0.964 441 Q CA 1.616 57.332 55.803 -0.144 0.000 0.855 441 Q CB -0.325 28.354 28.738 -0.099 0.000 0.918 441 Q HN 0.618 nan 8.270 nan 0.000 0.444 442 A N 0.159 122.875 122.820 -0.174 0.000 1.902 442 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 442 A C 2.069 179.403 177.584 -0.418 0.000 1.181 442 A CA 1.399 53.304 52.037 -0.220 0.000 0.623 442 A CB -0.661 18.212 19.000 -0.212 0.000 0.818 442 A HN 0.463 nan 8.150 nan 0.000 0.443 443 I N -0.355 119.928 120.570 -0.478 0.000 2.252 443 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 443 I C 2.289 178.377 176.117 -0.047 0.000 1.102 443 I CA 1.264 62.331 61.300 -0.389 0.000 1.385 443 I CB -0.296 37.550 38.000 -0.257 0.000 1.064 443 I HN 0.307 nan 8.210 nan 0.000 0.414 444 I N 0.791 121.356 120.570 -0.008 0.000 2.226 444 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 444 I C 2.196 178.363 176.117 0.083 0.000 1.100 444 I CA 1.241 62.581 61.300 0.066 0.000 1.374 444 I CB -0.603 37.397 38.000 0.001 0.000 1.057 444 I HN 0.305 nan 8.210 nan 0.000 0.413 445 N N 0.472 119.203 118.700 0.052 0.000 2.094 445 N HA -0.265 4.473 4.740 -0.003 0.000 0.191 445 N C 1.806 177.421 175.510 0.176 0.000 1.023 445 N CA 1.585 54.694 53.050 0.099 0.000 0.857 445 N CB -0.636 37.901 38.487 0.082 0.000 1.013 445 N HN 0.401 nan 8.380 nan 0.000 0.426 446 Y N 1.260 121.601 120.300 0.069 0.000 2.220 446 Y HA -0.141 4.407 4.550 -0.003 0.000 0.291 446 Y C 2.147 178.180 175.900 0.222 0.000 1.129 446 Y CA 1.522 59.734 58.100 0.188 0.000 1.161 446 Y CB -0.404 38.182 38.460 0.210 0.000 0.997 446 Y HN 0.038 nan 8.280 nan 0.000 0.522 447 D N -0.530 119.996 120.400 0.210 0.000 2.144 447 D HA -0.196 4.442 4.640 -0.003 0.000 0.199 447 D C 1.698 178.072 176.300 0.122 0.000 0.984 447 D CA 1.607 55.716 54.000 0.182 0.000 0.834 447 D CB -0.167 40.772 40.800 0.231 0.000 0.955 447 D HN 0.251 nan 8.370 nan 0.000 0.465 448 N N -0.780 117.990 118.700 0.117 0.000 2.142 448 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 448 N C 1.537 177.088 175.510 0.068 0.000 1.023 448 N CA 0.860 53.968 53.050 0.096 0.000 0.852 448 N CB -0.656 37.897 38.487 0.110 0.000 0.998 448 N HN 0.424 nan 8.380 nan 0.000 0.424 449 Y N 1.922 122.183 120.300 -0.065 0.000 2.181 449 Y HA -0.123 4.425 4.550 -0.003 0.000 0.288 449 Y C 2.233 178.026 175.900 -0.177 0.000 1.146 449 Y CA 1.480 59.513 58.100 -0.110 0.000 1.164 449 Y CB -0.023 38.356 38.460 -0.135 0.000 0.982 449 Y HN -0.063 nan 8.280 nan 0.000 0.515 450 R N -0.360 119.881 120.500 -0.432 0.000 2.105 450 R HA -0.173 4.165 4.340 -0.003 0.000 0.239 450 R C 2.121 178.236 176.300 -0.309 0.000 1.135 450 R CA 1.610 57.392 56.100 -0.530 0.000 0.967 450 R CB -0.638 29.340 30.300 -0.536 0.000 0.861 450 R HN 0.305 nan 8.270 nan 0.000 0.442 451 V N 1.381 121.242 119.914 -0.088 0.000 2.261 451 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 451 V C 2.248 178.094 176.094 -0.414 0.000 1.047 451 V CA 1.889 64.110 62.300 -0.132 0.000 1.015 451 V CB -0.373 31.405 31.823 -0.074 0.000 0.642 451 V HN 0.274 nan 8.190 nan 0.000 0.446 452 I N -0.431 119.984 120.570 -0.258 0.000 2.315 452 I HA -0.218 3.950 4.170 -0.003 0.000 0.248 452 I C 2.725 178.715 176.117 -0.210 0.000 1.117 452 I CA 1.552 62.759 61.300 -0.155 0.000 1.404 452 I CB -0.487 37.495 38.000 -0.029 0.000 1.071 452 I HN 0.220 nan 8.210 nan 0.000 0.419 453 R N 1.378 121.663 120.500 -0.359 0.000 2.081 453 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 453 R C 2.312 178.550 176.300 -0.102 0.000 1.131 453 R CA 1.701 57.647 56.100 -0.256 0.000 0.960 453 R CB -0.502 29.465 30.300 -0.555 0.000 0.856 453 R HN 0.409 nan 8.270 nan 0.000 0.436 454 G N -0.442 108.244 108.800 -0.190 0.000 2.443 454 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.219 454 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.219 454 G C 0.949 175.822 174.900 -0.044 0.000 1.131 454 G CA 0.549 45.594 45.100 -0.092 0.000 0.775 454 G HN 0.370 nan 8.290 nan 0.000 0.547 455 H N -0.457 118.581 119.070 -0.053 0.000 2.403 455 H HA 0.029 4.583 4.556 -0.003 0.000 0.298 455 H C 2.430 177.658 175.328 -0.165 0.000 1.059 455 H CA 1.390 57.389 56.048 -0.082 0.000 1.363 455 H CB -0.173 29.541 29.762 -0.080 0.000 1.410 455 H HN 0.488 nan 8.280 nan 0.000 0.528 456 Q N -0.255 119.438 119.800 -0.178 0.000 2.137 456 Q HA -0.003 4.336 4.340 -0.003 0.000 0.198 456 Q C -0.234 175.333 176.000 -0.721 0.000 0.960 456 Q CA 0.720 56.187 55.803 -0.559 0.000 0.847 456 Q CB 0.340 28.532 28.738 -0.910 0.000 0.915 456 Q HN 0.242 nan 8.270 nan 0.000 0.448 457 F N 1.175 121.127 119.950 0.003 0.000 2.471 457 F HA 0.425 4.950 4.527 -0.003 0.000 0.318 457 F C -2.114 173.688 175.800 0.002 0.000 1.308 457 F CA -2.406 55.594 58.000 0.000 0.000 1.162 457 F CB 0.827 39.819 39.000 -0.013 0.000 1.383 457 F HN -0.019 nan 8.300 nan 0.000 0.552 458 P HA 0.407 nan 4.420 nan 0.000 0.269 458 P C 0.498 177.850 177.300 0.087 0.000 1.217 458 P CA 0.327 63.478 63.100 0.085 0.000 0.783 458 P CB 0.803 32.540 31.700 0.062 0.000 0.898 459 G N 0.000 108.845 108.800 0.076 0.000 5.446 459 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 459 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 459 G CA 0.000 45.140 45.100 0.066 0.000 0.502 459 G HN 0.000 nan 8.290 nan 0.000 0.925