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 3gd9_1_A DATA FIRST_RESID 37 DATA SEQUENCE VPATIPLTIT NNSGRAEQIH IYNLGTELSS GRQGWADASG AFHPWPAGGN DATA SEQUENCE PPTPAPDASI PGPAPGRSTT IQIPKFSGRI YFSYGRKMEF RLTTGGLVQP DATA SEQUENCE AVQNPTDPNR DILFNWSEYT LNDSGLWINS TQVDMFSAPY TVGVRRGDGT DATA SEQUENCE TLSTGKLRPG GYNGVFNALR GQSGGWANLI QTRSDGTVLR ALSPLYGVET DATA SEQUENCE GALPASVMDD YINRVWNKYT GTDLIVTPFA DRPDVRYTGR VSGGVLRFTD DATA SEQUENCE GSGAVVTTFQ KPDASSVFGC HRLLDAPXXX VRGPISRTLC AGFNRTTLLA DATA SEQUENCE NPHQPDRSAA GFYQEPVTNH YARIIHAHMA DGKAYGFAFD DVGHHESLVH DATA SEQUENCE DGDPRGASLT LDPFD 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 37 V HA 0.000 nan 4.120 nan 0.000 0.244 37 V C 0.000 176.110 176.094 0.026 0.000 1.182 37 V CA 0.000 62.316 62.300 0.027 0.000 1.235 37 V CB 0.000 31.852 31.823 0.048 0.000 1.184 38 P HA 0.348 nan 4.420 nan 0.000 0.273 38 P C 0.862 178.175 177.300 0.022 0.000 1.250 38 P CA 0.191 63.300 63.100 0.014 0.000 0.793 38 P CB 1.012 32.715 31.700 0.006 0.000 1.011 39 A N 0.995 123.824 122.820 0.015 0.000 1.940 39 A HA -0.039 4.283 4.320 0.003 0.000 0.219 39 A C 1.195 178.791 177.584 0.021 0.000 1.176 39 A CA 2.072 54.118 52.037 0.016 0.000 0.631 39 A CB -1.220 17.783 19.000 0.004 0.000 0.814 39 A HN 0.795 nan 8.150 nan 0.000 0.446 40 T N -2.688 111.873 114.554 0.011 0.000 2.903 40 T HA 0.640 4.992 4.350 0.003 0.000 0.299 40 T C -0.537 174.164 174.700 0.003 0.000 1.093 40 T CA -0.286 61.818 62.100 0.007 0.000 1.002 40 T CB 1.533 70.393 68.868 -0.014 0.000 1.127 40 T HN 0.794 nan 8.240 nan 0.000 0.488 41 I N -1.101 119.468 120.570 -0.001 0.000 2.785 41 I HA 0.753 4.925 4.170 0.003 0.000 0.302 41 I C -2.982 173.116 176.117 -0.032 0.000 1.069 41 I CA -3.378 57.914 61.300 -0.014 0.000 1.045 41 I CB 2.689 40.684 38.000 -0.010 0.000 1.236 41 I HN 0.349 nan 8.210 nan 0.000 0.429 42 P HA 0.184 nan 4.420 nan 0.000 0.276 42 P C -0.947 176.321 177.300 -0.053 0.000 1.235 42 P CA -0.153 62.922 63.100 -0.041 0.000 0.772 42 P CB 1.411 33.091 31.700 -0.033 0.000 0.871 43 L N 4.142 125.325 121.223 -0.067 0.000 2.280 43 L HA 0.386 4.728 4.340 0.003 0.000 0.287 43 L C -0.282 176.553 176.870 -0.058 0.000 1.023 43 L CA 0.122 54.915 54.840 -0.077 0.000 0.819 43 L CB 0.881 42.868 42.059 -0.119 0.000 1.212 43 L HN 0.209 nan 8.230 nan 0.000 0.420 44 T N 6.882 121.406 114.554 -0.049 0.000 2.749 44 T HA 0.492 4.844 4.350 0.003 0.000 0.295 44 T C 0.124 174.795 174.700 -0.049 0.000 0.936 44 T CA 0.104 62.178 62.100 -0.043 0.000 1.060 44 T CB 0.068 68.915 68.868 -0.035 0.000 0.904 44 T HN 0.418 nan 8.240 nan 0.000 0.500 45 I N 3.474 124.012 120.570 -0.054 0.000 2.330 45 I HA 0.303 4.475 4.170 0.003 0.000 0.289 45 I C 0.301 176.374 176.117 -0.074 0.000 1.001 45 I CA -0.585 60.671 61.300 -0.073 0.000 1.193 45 I CB 1.382 39.335 38.000 -0.078 0.000 1.345 45 I HN 0.472 nan 8.210 nan 0.000 0.461 46 T N 4.410 118.916 114.554 -0.080 0.000 2.807 46 T HA 0.228 4.580 4.350 0.003 0.000 0.279 46 T C -0.044 174.611 174.700 -0.075 0.000 0.993 46 T CA -0.597 61.465 62.100 -0.063 0.000 0.970 46 T CB 1.140 69.982 68.868 -0.044 0.000 0.950 46 T HN 0.391 nan 8.240 nan 0.000 0.441 47 N N 3.129 121.796 118.700 -0.054 0.000 2.645 47 N HA 0.151 4.893 4.740 0.003 0.000 0.233 47 N C -0.213 175.300 175.510 0.005 0.000 1.058 47 N CA -0.439 52.590 53.050 -0.035 0.000 0.942 47 N CB 0.111 38.583 38.487 -0.026 0.000 1.210 47 N HN 0.352 nan 8.380 nan 0.000 0.512 48 N N 0.657 119.363 118.700 0.010 0.000 2.279 48 N HA -0.018 4.724 4.740 0.003 0.000 0.226 48 N C 1.176 176.729 175.510 0.070 0.000 1.126 48 N CA 0.010 53.077 53.050 0.029 0.000 0.846 48 N CB 0.349 38.841 38.487 0.008 0.000 1.050 48 N HN 0.530 nan 8.380 nan 0.000 0.502 49 S N -0.565 115.215 115.700 0.133 0.000 2.447 49 S HA 0.006 4.478 4.470 0.003 0.000 0.233 49 S C 1.664 176.382 174.600 0.196 0.000 1.006 49 S CA 0.868 59.216 58.200 0.246 0.000 0.957 49 S CB -0.320 63.163 63.200 0.472 0.000 0.773 49 S HN 0.363 nan 8.310 nan 0.000 0.507 50 G N 1.203 110.076 108.800 0.121 0.000 2.155 50 G HA2 -0.280 3.682 3.960 0.003 0.000 0.257 50 G HA3 -0.280 3.682 3.960 0.003 0.000 0.257 50 G C 0.105 175.034 174.900 0.048 0.000 0.983 50 G CA 0.354 45.499 45.100 0.074 0.000 0.676 50 G HN 0.631 nan 8.290 nan 0.000 0.528 51 R N -0.724 119.821 120.500 0.076 0.000 2.668 51 R HA 0.681 5.023 4.340 0.003 0.000 0.279 51 R C 1.285 177.625 176.300 0.067 0.000 0.976 51 R CA -0.104 56.010 56.100 0.022 0.000 0.978 51 R CB 1.311 31.589 30.300 -0.036 0.000 1.133 51 R HN 0.286 nan 8.270 nan 0.000 0.484 52 A N 1.761 124.602 122.820 0.034 0.000 2.132 52 A HA 0.027 4.349 4.320 0.003 0.000 0.213 52 A C 0.164 177.783 177.584 0.058 0.000 1.154 52 A CA 0.408 52.468 52.037 0.037 0.000 0.753 52 A CB -0.027 18.982 19.000 0.014 0.000 0.826 52 A HN 0.705 nan 8.150 nan 0.000 0.469 53 E N 1.342 121.602 120.200 0.100 0.000 2.415 53 E HA 0.212 4.564 4.350 0.003 0.000 0.262 53 E C 0.435 177.075 176.600 0.065 0.000 1.038 53 E CA 0.004 56.471 56.400 0.113 0.000 0.921 53 E CB 0.296 30.119 29.700 0.205 0.000 0.950 53 E HN 0.647 nan 8.360 nan 0.000 0.438 54 Q N 1.976 121.770 119.800 -0.009 0.000 2.421 54 Q HA 0.173 4.515 4.340 0.003 0.000 0.255 54 Q C -0.411 175.446 176.000 -0.238 0.000 1.013 54 Q CA -0.165 55.563 55.803 -0.125 0.000 0.895 54 Q CB 0.605 29.241 28.738 -0.171 0.000 1.271 54 Q HN 0.325 nan 8.270 nan 0.000 0.460 55 I N 2.390 122.778 120.570 -0.302 0.000 2.412 55 I HA 0.293 4.465 4.170 0.003 0.000 0.296 55 I C -0.081 175.807 176.117 -0.382 0.000 0.987 55 I CA -0.672 60.443 61.300 -0.308 0.000 1.180 55 I CB 1.189 39.051 38.000 -0.229 0.000 1.340 55 I HN 0.697 nan 8.210 nan 0.000 0.455 56 H N 6.006 125.085 119.070 0.015 0.000 2.466 56 H HA 0.513 5.071 4.556 0.003 0.000 0.338 56 H C -0.439 174.887 175.328 -0.003 0.000 1.091 56 H CA -0.609 55.413 56.048 -0.043 0.000 1.207 56 H CB 2.697 32.453 29.762 -0.011 0.000 1.466 56 H HN 0.263 nan 8.280 nan 0.000 0.493 57 I N 3.609 124.163 120.570 -0.026 0.000 2.493 57 I HA 0.238 4.410 4.170 0.003 0.000 0.298 57 I C -0.589 175.463 176.117 -0.109 0.000 0.998 57 I CA -0.694 60.657 61.300 0.084 0.000 1.137 57 I CB 1.227 39.270 38.000 0.073 0.000 1.310 57 I HN 0.469 nan 8.210 nan 0.000 0.445 58 Y N 3.317 123.792 120.300 0.292 0.000 2.391 58 Y HA 0.352 4.904 4.550 0.003 0.000 0.341 58 Y C 0.236 176.331 175.900 0.324 0.000 0.965 58 Y CA -0.947 57.306 58.100 0.255 0.000 1.067 58 Y CB 1.468 40.048 38.460 0.200 0.000 1.199 58 Y HN 0.443 nan 8.280 nan 0.000 0.450 59 N N 4.193 123.143 118.700 0.417 0.000 2.626 59 N HA 0.417 5.159 4.740 0.003 0.000 0.242 59 N C -1.951 173.857 175.510 0.496 0.000 1.005 59 N CA -0.202 53.092 53.050 0.406 0.000 0.905 59 N CB 0.301 38.910 38.487 0.203 0.000 1.128 59 N HN 0.684 nan 8.380 nan 0.000 0.512 60 L N 2.212 123.789 121.223 0.590 0.000 2.362 60 L HA 0.876 5.218 4.340 0.003 0.000 0.275 60 L C 0.826 178.009 176.870 0.522 0.000 0.998 60 L CA -0.749 54.422 54.840 0.551 0.000 0.820 60 L CB 1.812 44.071 42.059 0.333 0.000 1.270 60 L HN 0.611 nan 8.230 nan 0.000 0.415 61 G N 1.574 110.587 108.800 0.354 0.000 2.485 61 G HA2 0.320 4.282 3.960 0.003 0.000 0.182 61 G HA3 0.320 4.282 3.960 0.003 0.000 0.182 61 G C -1.396 173.186 174.900 -0.531 0.000 1.172 61 G CA -0.270 44.703 45.100 -0.211 0.000 0.996 61 G HN 0.325 nan 8.290 nan 0.000 0.496 62 T N 0.940 114.926 114.554 -0.946 0.000 2.848 62 T HA 0.535 4.887 4.350 0.003 0.000 0.285 62 T C -0.623 173.535 174.700 -0.904 0.000 0.995 62 T CA -0.397 61.314 62.100 -0.649 0.000 0.970 62 T CB 1.997 70.655 68.868 -0.350 0.000 0.976 62 T HN 0.587 nan 8.240 nan 0.000 0.441 63 E N 2.814 122.546 120.200 -0.781 0.000 2.290 63 E HA 0.135 4.487 4.350 0.003 0.000 0.277 63 E C 0.792 177.161 176.600 -0.386 0.000 1.035 63 E CA -0.560 55.422 56.400 -0.696 0.000 0.873 63 E CB 0.672 29.566 29.700 -1.343 0.000 1.029 63 E HN 0.461 nan 8.360 nan 0.000 0.419 64 L N 4.711 125.802 121.223 -0.219 0.000 2.017 64 L HA -0.223 4.120 4.340 0.003 0.000 0.208 64 L C 2.238 179.035 176.870 -0.121 0.000 1.073 64 L CA 2.673 57.433 54.840 -0.132 0.000 0.745 64 L CB -0.815 41.216 42.059 -0.046 0.000 0.894 64 L HN 0.754 nan 8.230 nan 0.000 0.432 65 S N -1.569 114.058 115.700 -0.122 0.000 2.368 65 S HA -0.160 4.312 4.470 0.003 0.000 0.225 65 S C 1.928 176.473 174.600 -0.092 0.000 1.030 65 S CA 1.310 59.458 58.200 -0.088 0.000 0.999 65 S CB -0.946 62.209 63.200 -0.075 0.000 0.844 65 S HN 0.669 nan 8.310 nan 0.000 0.459 66 S N -0.237 115.381 115.700 -0.137 0.000 2.502 66 S HA 0.480 4.952 4.470 0.003 0.000 0.215 66 S C 1.712 176.256 174.600 -0.093 0.000 1.009 66 S CA 0.591 58.732 58.200 -0.099 0.000 0.908 66 S CB -0.389 62.757 63.200 -0.090 0.000 0.801 66 S HN 1.529 nan 8.310 nan 0.000 0.505 67 G N 1.639 110.355 108.800 -0.140 0.000 2.168 67 G HA2 -0.303 3.659 3.960 0.003 0.000 0.263 67 G HA3 -0.303 3.659 3.960 0.003 0.000 0.263 67 G C 0.114 174.962 174.900 -0.087 0.000 0.977 67 G CA 0.314 45.344 45.100 -0.116 0.000 0.659 67 G HN 0.631 nan 8.290 nan 0.000 0.533 68 R N 0.228 120.677 120.500 -0.085 0.000 2.490 68 R HA 0.506 4.848 4.340 0.003 0.000 0.278 68 R C 0.643 177.015 176.300 0.120 0.000 1.069 68 R CA -0.256 55.883 56.100 0.065 0.000 1.080 68 R CB 0.599 31.025 30.300 0.209 0.000 1.030 68 R HN 0.435 nan 8.270 nan 0.000 0.491 69 Q N 0.374 120.306 119.800 0.219 0.000 2.259 69 Q HA 0.485 4.827 4.340 0.003 0.000 0.249 69 Q C 0.079 176.231 176.000 0.253 0.000 0.914 69 Q CA -0.214 55.753 55.803 0.272 0.000 0.904 69 Q CB 1.934 30.892 28.738 0.367 0.000 1.213 69 Q HN 0.854 nan 8.270 nan 0.000 0.428 70 G N 1.117 109.923 108.800 0.010 0.000 2.393 70 G HA2 0.304 4.266 3.960 0.003 0.000 0.264 70 G HA3 0.304 4.266 3.960 0.003 0.000 0.264 70 G C -2.149 172.511 174.900 -0.400 0.000 1.221 70 G CA -0.657 43.917 45.100 -0.877 0.000 0.912 70 G HN 0.623 nan 8.290 nan 0.000 0.483 71 W N -0.375 120.520 121.300 -0.674 0.000 2.975 71 W HA 0.863 5.524 4.660 0.002 0.000 0.342 71 W C -0.548 175.925 176.519 -0.075 0.000 1.168 71 W CA -1.386 55.825 57.345 -0.225 0.000 1.141 71 W CB 1.276 30.495 29.460 -0.402 0.000 1.445 71 W HN 1.281 nan 8.180 nan 0.000 0.560 72 A N 2.249 125.123 122.820 0.091 0.000 2.350 72 A HA 0.588 4.910 4.320 0.003 0.000 0.324 72 A C -0.489 177.159 177.584 0.106 0.000 1.118 72 A CA -0.476 51.487 52.037 -0.123 0.000 0.783 72 A CB 1.163 19.940 19.000 -0.372 0.000 1.236 72 A HN 0.616 nan 8.150 nan 0.000 0.457 73 D N 1.179 121.610 120.400 0.052 0.000 2.478 73 D HA 0.501 5.143 4.640 0.003 0.000 0.269 73 D C 1.181 177.522 176.300 0.068 0.000 1.232 73 D CA 0.102 54.207 54.000 0.176 0.000 1.059 73 D CB 0.494 41.422 40.800 0.215 0.000 1.104 73 D HN 0.432 nan 8.370 nan 0.000 0.566 74 A N -0.333 122.529 122.820 0.070 0.000 1.972 74 A HA -0.132 4.190 4.320 0.003 0.000 0.219 74 A C 2.042 179.625 177.584 -0.002 0.000 1.169 74 A CA 2.181 54.233 52.037 0.025 0.000 0.635 74 A CB -1.231 17.783 19.000 0.023 0.000 0.810 74 A HN 0.616 nan 8.150 nan 0.000 0.446 75 S N -1.830 113.869 115.700 -0.002 0.000 2.515 75 S HA 0.308 4.780 4.470 0.003 0.000 0.231 75 S C 1.514 176.088 174.600 -0.044 0.000 0.987 75 S CA 1.283 59.471 58.200 -0.020 0.000 0.936 75 S CB -0.350 62.840 63.200 -0.016 0.000 0.766 75 S HN 1.944 nan 8.310 nan 0.000 0.528 76 G N 0.463 109.225 108.800 -0.063 0.000 2.176 76 G HA2 -0.084 3.878 3.960 0.003 0.000 0.232 76 G HA3 -0.084 3.878 3.960 0.003 0.000 0.232 76 G C 0.249 175.071 174.900 -0.129 0.000 0.986 76 G CA -0.056 44.986 45.100 -0.095 0.000 0.643 76 G HN 1.342 nan 8.290 nan 0.000 0.522 77 A N 0.112 122.838 122.820 -0.157 0.000 2.477 77 A HA 0.591 4.914 4.320 0.003 0.000 0.246 77 A C -0.082 177.208 177.584 -0.490 0.000 1.078 77 A CA 0.174 52.048 52.037 -0.271 0.000 0.770 77 A CB 0.264 19.094 19.000 -0.283 0.000 1.011 77 A HN 1.390 nan 8.150 nan 0.000 0.494 78 F N 3.557 123.150 119.950 -0.595 0.000 2.394 78 F HA 0.469 4.999 4.527 0.005 0.000 0.340 78 F C -0.026 175.234 175.800 -0.900 0.000 1.105 78 F CA -0.337 57.309 58.000 -0.589 0.000 1.124 78 F CB 0.865 39.724 39.000 -0.235 0.000 1.145 78 F HN 0.590 nan 8.300 nan 0.000 0.505 79 H N 6.332 124.470 119.070 -1.552 0.000 2.860 79 H HA 0.279 4.837 4.556 0.004 0.000 0.312 79 H C -2.589 171.765 175.328 -1.624 0.000 0.995 79 H CA -1.832 53.333 56.048 -1.471 0.000 1.311 79 H CB 1.280 29.961 29.762 -1.802 0.000 1.478 79 H HN 0.392 nan 8.280 nan 0.000 0.508 80 P HA -0.066 nan 4.420 nan 0.000 0.271 80 P C 0.033 177.212 177.300 -0.202 0.000 1.218 80 P CA -0.187 62.557 63.100 -0.593 0.000 0.780 80 P CB 0.959 32.585 31.700 -0.122 0.000 0.901 81 W N 3.442 124.773 121.300 0.051 0.000 2.170 81 W HA 0.099 4.760 4.660 0.001 0.000 0.342 81 W C -1.041 175.521 176.519 0.072 0.000 1.294 81 W CA -1.451 55.962 57.345 0.114 0.000 1.246 81 W CB -0.731 28.790 29.460 0.102 0.000 1.156 81 W HN 0.359 nan 8.180 nan 0.000 0.572 82 P HA 0.166 nan 4.420 nan 0.000 0.273 82 P C -0.630 176.770 177.300 0.166 0.000 1.250 82 P CA -0.403 62.819 63.100 0.205 0.000 0.793 82 P CB 0.364 32.163 31.700 0.164 0.000 1.011 83 A N 1.064 123.947 122.820 0.105 0.000 2.540 83 A HA 0.454 4.776 4.320 0.003 0.000 0.239 83 A C 0.990 178.597 177.584 0.039 0.000 1.061 83 A CA 0.564 52.644 52.037 0.072 0.000 0.758 83 A CB -0.755 18.276 19.000 0.052 0.000 0.991 83 A HN 0.675 nan 8.150 nan 0.000 0.502 84 G N 0.514 109.324 108.800 0.017 0.000 2.606 84 G HA2 0.684 4.646 3.960 0.003 0.000 0.262 84 G HA3 0.684 4.646 3.960 0.003 0.000 0.262 84 G C 0.165 175.054 174.900 -0.019 0.000 1.394 84 G CA -0.258 44.827 45.100 -0.024 0.000 1.044 84 G HN 1.495 nan 8.290 nan 0.000 0.553 85 G N -1.349 107.431 108.800 -0.033 0.000 2.684 85 G HA2 0.435 4.397 3.960 0.003 0.000 0.290 85 G HA3 0.435 4.397 3.960 0.003 0.000 0.290 85 G C -1.863 173.020 174.900 -0.029 0.000 1.425 85 G CA -0.561 44.524 45.100 -0.025 0.000 0.822 85 G HN 0.594 nan 8.290 nan 0.000 0.482 86 N N 0.897 119.584 118.700 -0.022 0.000 2.531 86 N HA 0.545 5.287 4.740 0.003 0.000 0.268 86 N C -2.319 173.179 175.510 -0.020 0.000 1.023 86 N CA -1.069 51.968 53.050 -0.022 0.000 0.896 86 N CB 1.397 39.874 38.487 -0.016 0.000 1.233 86 N HN 0.341 nan 8.380 nan 0.000 0.512 87 P HA 0.483 nan 4.420 nan 0.000 0.274 87 P C -2.684 174.591 177.300 -0.042 0.000 1.246 87 P CA -1.109 61.972 63.100 -0.033 0.000 0.795 87 P CB -0.162 31.518 31.700 -0.033 0.000 1.006 88 P HA 0.108 nan 4.420 nan 0.000 0.269 88 P C -0.309 176.945 177.300 -0.077 0.000 1.209 88 P CA 0.060 63.116 63.100 -0.072 0.000 0.776 88 P CB 0.271 31.918 31.700 -0.087 0.000 0.876 89 T N -0.444 114.059 114.554 -0.085 0.000 2.942 89 T HA 0.630 4.982 4.350 0.003 0.000 0.289 89 T C -2.830 171.806 174.700 -0.108 0.000 1.044 89 T CA -2.920 59.132 62.100 -0.079 0.000 1.023 89 T CB 1.044 69.878 68.868 -0.056 0.000 1.123 89 T HN 0.030 nan 8.240 nan 0.000 0.512 90 P HA 0.412 nan 4.420 nan 0.000 0.271 90 P C -0.717 176.509 177.300 -0.123 0.000 1.216 90 P CA -0.290 62.742 63.100 -0.114 0.000 0.771 90 P CB 0.217 31.865 31.700 -0.087 0.000 0.864 91 A N 5.320 128.034 122.820 -0.177 0.000 2.322 91 A HA 0.552 4.874 4.320 0.003 0.000 0.269 91 A C -1.897 175.655 177.584 -0.053 0.000 1.094 91 A CA -1.249 50.664 52.037 -0.206 0.000 0.807 91 A CB -0.926 17.770 19.000 -0.506 0.000 1.047 91 A HN 0.437 nan 8.150 nan 0.000 0.487 92 P HA 0.082 nan 4.420 nan 0.000 0.271 92 P C -0.784 176.493 177.300 -0.039 0.000 1.233 92 P CA -0.261 62.867 63.100 0.047 0.000 0.789 92 P CB 0.383 32.165 31.700 0.137 0.000 0.951 93 D N 0.446 120.784 120.400 -0.104 0.000 2.342 93 D HA 0.214 4.856 4.640 0.003 0.000 0.260 93 D C 0.541 176.577 176.300 -0.440 0.000 1.278 93 D CA -0.167 53.742 54.000 -0.150 0.000 0.910 93 D CB -0.081 40.653 40.800 -0.110 0.000 1.079 93 D HN 0.302 nan 8.370 nan 0.000 0.496 94 A N 3.245 125.773 122.820 -0.486 0.000 2.423 94 A HA 0.185 4.507 4.320 0.003 0.000 0.246 94 A C 0.863 178.122 177.584 -0.542 0.000 1.278 94 A CA -0.256 51.107 52.037 -1.124 0.000 0.903 94 A CB -0.351 18.020 19.000 -1.048 0.000 0.997 94 A HN 0.517 nan 8.150 nan 0.000 0.510 95 S N 0.005 115.422 115.700 -0.472 0.000 2.572 95 S HA 0.560 5.032 4.470 0.003 0.000 0.279 95 S C -0.222 174.199 174.600 -0.298 0.000 1.341 95 S CA -0.084 57.699 58.200 -0.695 0.000 1.043 95 S CB 0.488 63.328 63.200 -0.600 0.000 0.887 95 S HN 0.269 nan 8.310 nan 0.000 0.516 96 I N 2.559 122.991 120.570 -0.229 0.000 2.474 96 I HA 0.388 4.560 4.170 0.003 0.000 0.294 96 I C -2.539 173.544 176.117 -0.056 0.000 1.005 96 I CA -2.942 58.318 61.300 -0.067 0.000 1.113 96 I CB 2.172 40.167 38.000 -0.009 0.000 1.289 96 I HN 0.423 nan 8.210 nan 0.000 0.436 97 P HA 0.102 nan 4.420 nan 0.000 0.267 97 P C 0.064 177.331 177.300 -0.055 0.000 1.209 97 P CA -0.004 63.072 63.100 -0.040 0.000 0.763 97 P CB 0.574 32.258 31.700 -0.026 0.000 0.816 98 G N 4.346 113.095 108.800 -0.086 0.000 2.535 98 G HA2 0.501 4.463 3.960 0.003 0.000 0.303 98 G HA3 0.501 4.463 3.960 0.003 0.000 0.303 98 G C -2.512 172.339 174.900 -0.082 0.000 1.237 98 G CA -1.514 43.539 45.100 -0.079 0.000 0.986 98 G HN 0.325 nan 8.290 nan 0.000 0.494 99 P HA 0.339 nan 4.420 nan 0.000 0.271 99 P C -0.075 177.189 177.300 -0.059 0.000 1.216 99 P CA -0.068 62.995 63.100 -0.062 0.000 0.776 99 P CB 1.143 32.806 31.700 -0.062 0.000 0.881 100 A N 5.457 128.252 122.820 -0.041 0.000 2.346 100 A HA 0.447 4.769 4.320 0.003 0.000 0.252 100 A C -2.139 175.438 177.584 -0.012 0.000 1.089 100 A CA -1.459 50.561 52.037 -0.027 0.000 0.797 100 A CB -1.327 17.661 19.000 -0.020 0.000 1.047 100 A HN 0.407 nan 8.150 nan 0.000 0.494 101 P HA 0.262 nan 4.420 nan 0.000 0.264 101 P C 0.887 178.193 177.300 0.010 0.000 1.193 101 P CA 1.757 64.869 63.100 0.021 0.000 0.763 101 P CB 0.586 32.307 31.700 0.034 0.000 0.810 102 G N 2.198 111.004 108.800 0.010 0.000 2.179 102 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 102 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 102 G C 0.259 175.157 174.900 -0.004 0.000 0.977 102 G CA -0.208 44.894 45.100 0.004 0.000 0.641 102 G HN 0.575 nan 8.290 nan 0.000 0.533 103 R N -0.158 120.336 120.500 -0.010 0.000 2.919 103 R HA 0.756 5.098 4.340 0.003 0.000 0.260 103 R C 0.058 176.343 176.300 -0.025 0.000 1.067 103 R CA -0.012 56.079 56.100 -0.016 0.000 1.003 103 R CB 1.720 32.010 30.300 -0.017 0.000 1.192 103 R HN 0.483 nan 8.270 nan 0.000 0.488 104 S N -0.894 114.790 115.700 -0.026 0.000 2.600 104 S HA 0.589 5.061 4.470 0.003 0.000 0.300 104 S C -0.624 173.956 174.600 -0.033 0.000 1.087 104 S CA -0.652 57.528 58.200 -0.034 0.000 0.965 104 S CB 2.336 65.518 63.200 -0.031 0.000 1.089 104 S HN 0.503 nan 8.310 nan 0.000 0.496 105 T N 0.534 115.066 114.554 -0.038 0.000 2.906 105 T HA 0.701 5.053 4.350 0.003 0.000 0.295 105 T C -1.264 173.416 174.700 -0.033 0.000 1.075 105 T CA -0.344 61.737 62.100 -0.033 0.000 1.005 105 T CB 1.738 70.585 68.868 -0.034 0.000 1.136 105 T HN 0.772 nan 8.240 nan 0.000 0.498 106 T N 3.871 118.408 114.554 -0.029 0.000 2.807 106 T HA 0.648 5.001 4.350 0.003 0.000 0.279 106 T C -0.218 174.464 174.700 -0.029 0.000 0.993 106 T CA -0.583 61.498 62.100 -0.031 0.000 0.970 106 T CB 0.448 69.299 68.868 -0.028 0.000 0.950 106 T HN 0.677 nan 8.240 nan 0.000 0.441 107 I N -0.109 120.440 120.570 -0.035 0.000 2.693 107 I HA 0.651 4.823 4.170 0.003 0.000 0.303 107 I C -0.603 175.486 176.117 -0.047 0.000 1.025 107 I CA -1.211 60.068 61.300 -0.034 0.000 1.086 107 I CB 1.679 39.664 38.000 -0.026 0.000 1.268 107 I HN 0.222 nan 8.210 nan 0.000 0.440 108 Q N 4.584 124.357 119.800 -0.045 0.000 2.256 108 Q HA 0.480 4.822 4.340 0.003 0.000 0.254 108 Q C -0.696 175.260 176.000 -0.073 0.000 0.916 108 Q CA -0.592 55.180 55.803 -0.052 0.000 0.932 108 Q CB 2.276 30.989 28.738 -0.042 0.000 1.207 108 Q HN 0.512 nan 8.270 nan 0.000 0.426 109 I N 5.819 126.345 120.570 -0.074 0.000 2.321 109 I HA 0.302 4.474 4.170 0.003 0.000 0.291 109 I C -1.995 174.120 176.117 -0.002 0.000 0.998 109 I CA -2.392 58.864 61.300 -0.073 0.000 1.227 109 I CB 0.918 38.846 38.000 -0.120 0.000 1.368 109 I HN 0.267 nan 8.210 nan 0.000 0.466 110 P HA 0.255 nan 4.420 nan 0.000 0.284 110 P C -0.785 176.623 177.300 0.180 0.000 1.292 110 P CA -0.864 62.262 63.100 0.043 0.000 0.800 110 P CB 0.912 32.603 31.700 -0.014 0.000 1.188 111 K N 0.412 120.905 120.400 0.156 0.000 2.402 111 K HA 0.364 4.686 4.320 0.003 0.000 0.285 111 K C -0.553 176.192 176.600 0.242 0.000 1.054 111 K CA 0.604 57.002 56.287 0.186 0.000 1.001 111 K CB -0.447 32.115 32.500 0.104 0.000 0.946 111 K HN 0.433 nan 8.250 nan 0.000 0.473 112 F N 0.633 120.593 119.950 0.017 0.000 2.725 112 F HA 0.115 4.647 4.527 0.008 0.000 0.311 112 F C -1.265 174.433 175.800 -0.170 0.000 1.121 112 F CA -0.655 57.313 58.000 -0.054 0.000 0.978 112 F CB 1.818 40.862 39.000 0.073 0.000 1.274 112 F HN 0.349 nan 8.300 nan 0.000 0.440 113 S N 2.876 118.347 115.700 -0.382 0.000 2.594 113 S HA 0.920 5.392 4.470 0.003 0.000 0.296 113 S C -0.406 173.926 174.600 -0.447 0.000 1.124 113 S CA 0.449 58.418 58.200 -0.385 0.000 1.011 113 S CB 1.243 64.299 63.200 -0.240 0.000 1.016 113 S HN 1.403 nan 8.310 nan 0.000 0.485 114 G N 3.943 112.481 108.800 -0.436 0.000 2.435 114 G HA2 0.419 4.381 3.960 0.003 0.000 0.228 114 G HA3 0.419 4.381 3.960 0.003 0.000 0.228 114 G C -1.885 173.014 174.900 -0.003 0.000 1.198 114 G CA -0.778 44.225 45.100 -0.162 0.000 0.948 114 G HN 0.710 nan 8.290 nan 0.000 0.487 115 R N -0.487 120.149 120.500 0.228 0.000 2.686 115 R HA 0.583 4.925 4.340 0.003 0.000 0.283 115 R C -1.057 175.515 176.300 0.453 0.000 0.978 115 R CA -0.890 55.373 56.100 0.272 0.000 0.897 115 R CB 2.298 32.520 30.300 -0.129 0.000 1.192 115 R HN 0.301 nan 8.270 nan 0.000 0.457 116 I N 3.643 124.465 120.570 0.419 0.000 2.307 116 I HA 0.231 4.403 4.170 0.003 0.000 0.289 116 I C -0.424 175.910 176.117 0.361 0.000 1.021 116 I CA -0.510 61.018 61.300 0.381 0.000 1.224 116 I CB 0.346 38.493 38.000 0.245 0.000 1.376 116 I HN 0.497 nan 8.210 nan 0.000 0.470 117 Y N 6.801 127.369 120.300 0.448 0.000 2.320 117 Y HA 0.474 5.026 4.550 0.003 0.000 0.324 117 Y C 0.195 176.410 175.900 0.525 0.000 1.190 117 Y CA -0.414 57.970 58.100 0.474 0.000 1.215 117 Y CB 1.419 40.156 38.460 0.462 0.000 1.221 117 Y HN 0.452 nan 8.280 nan 0.000 0.486 118 F N -0.264 119.990 119.950 0.507 0.000 2.569 118 F HA 0.810 5.339 4.527 0.003 0.000 0.312 118 F C -0.888 175.152 175.800 0.400 0.000 1.109 118 F CA -1.098 57.108 58.000 0.342 0.000 0.919 118 F CB 1.480 40.541 39.000 0.103 0.000 1.211 118 F HN 0.306 nan 8.300 nan 0.000 0.446 119 S N 1.595 117.563 115.700 0.447 0.000 2.568 119 S HA 0.652 5.124 4.470 0.003 0.000 0.293 119 S C -1.812 172.958 174.600 0.283 0.000 1.089 119 S CA -0.763 57.687 58.200 0.418 0.000 0.945 119 S CB 1.388 64.843 63.200 0.426 0.000 1.077 119 S HN 0.639 nan 8.310 nan 0.000 0.485 120 Y N 1.604 122.107 120.300 0.338 0.000 2.353 120 Y HA 0.574 5.126 4.550 0.003 0.000 0.340 120 Y C 1.545 177.561 175.900 0.194 0.000 0.972 120 Y CA 0.982 59.223 58.100 0.236 0.000 1.157 120 Y CB 1.180 39.761 38.460 0.201 0.000 1.157 120 Y HN 1.262 nan 8.280 nan 0.000 0.495 121 G N 3.282 112.239 108.800 0.262 0.000 5.155 121 G HA2 -0.293 3.669 3.960 0.003 0.000 0.239 121 G HA3 -0.293 3.669 3.960 0.003 0.000 0.239 121 G C 0.366 175.461 174.900 0.324 0.000 1.409 121 G CA -0.228 45.008 45.100 0.226 0.000 0.927 121 G HN 0.523 nan 8.290 nan 0.000 0.710 122 R N 1.460 122.124 120.500 0.274 0.000 2.410 122 R HA 0.527 4.869 4.340 0.003 0.000 0.288 122 R C 0.255 176.636 176.300 0.135 0.000 1.051 122 R CA -0.501 55.702 56.100 0.171 0.000 1.021 122 R CB 0.958 31.316 30.300 0.097 0.000 1.032 122 R HN 0.340 nan 8.270 nan 0.000 0.481 123 K N 2.288 122.620 120.400 -0.114 0.000 2.295 123 K HA 0.118 4.440 4.320 0.003 0.000 0.270 123 K C 0.291 176.808 176.600 -0.138 0.000 1.011 123 K CA 0.100 56.266 56.287 -0.202 0.000 0.953 123 K CB 0.733 33.055 32.500 -0.297 0.000 0.956 123 K HN 0.304 nan 8.250 nan 0.000 0.477 124 M N 1.478 120.962 119.600 -0.194 0.000 2.247 124 M HA 0.087 4.569 4.480 0.003 0.000 0.326 124 M C 0.335 176.242 176.300 -0.654 0.000 1.134 124 M CA 0.049 54.971 55.300 -0.629 0.000 1.136 124 M CB 0.836 32.732 32.600 -1.172 0.000 1.454 124 M HN 0.411 nan 8.290 nan 0.000 0.467 125 E N 2.304 122.038 120.200 -0.777 0.000 2.114 125 E HA 0.387 4.739 4.350 0.003 0.000 0.266 125 E C -1.884 174.234 176.600 -0.805 0.000 0.896 125 E CA -0.180 55.868 56.400 -0.586 0.000 0.750 125 E CB 0.767 30.239 29.700 -0.380 0.000 1.121 125 E HN 0.414 nan 8.360 nan 0.000 0.413 126 F N 2.567 122.268 119.950 -0.415 0.000 2.507 126 F HA 0.532 5.062 4.527 0.004 0.000 0.327 126 F C 0.969 176.529 175.800 -0.400 0.000 1.068 126 F CA -0.758 56.967 58.000 -0.458 0.000 0.965 126 F CB 1.589 40.254 39.000 -0.558 0.000 1.192 126 F HN 0.148 nan 8.300 nan 0.000 0.476 127 R N 1.794 122.183 120.500 -0.185 0.000 2.888 127 R HA 0.747 5.089 4.340 0.003 0.000 0.266 127 R C -1.692 174.443 176.300 -0.276 0.000 1.020 127 R CA -1.168 54.801 56.100 -0.218 0.000 0.963 127 R CB 2.430 32.630 30.300 -0.168 0.000 1.197 127 R HN 0.551 nan 8.270 nan 0.000 0.481 128 L N 0.756 121.829 121.223 -0.250 0.000 2.349 128 L HA 0.395 4.737 4.340 0.003 0.000 0.278 128 L C 0.260 177.044 176.870 -0.144 0.000 0.996 128 L CA -0.538 54.147 54.840 -0.258 0.000 0.825 128 L CB 1.994 43.890 42.059 -0.272 0.000 1.243 128 L HN 0.604 nan 8.230 nan 0.000 0.412 129 T N 0.057 114.541 114.554 -0.117 0.000 2.880 129 T HA 0.170 4.522 4.350 0.003 0.000 0.279 129 T C 1.337 176.012 174.700 -0.041 0.000 0.990 129 T CA -0.139 61.920 62.100 -0.068 0.000 0.938 129 T CB 1.375 70.210 68.868 -0.055 0.000 1.206 129 T HN 0.697 nan 8.240 nan 0.000 0.573 130 T N 1.093 115.633 114.554 -0.023 0.000 2.699 130 T HA -0.022 4.330 4.350 0.003 0.000 0.268 130 T C 1.707 176.410 174.700 0.006 0.000 1.036 130 T CA 1.614 63.710 62.100 -0.006 0.000 1.147 130 T CB -0.648 68.218 68.868 -0.003 0.000 0.862 130 T HN 0.733 nan 8.240 nan 0.000 0.446 131 G N -0.276 108.525 108.800 0.001 0.000 3.042 131 G HA2 0.504 4.466 3.960 0.003 0.000 0.212 131 G HA3 0.504 4.466 3.960 0.003 0.000 0.212 131 G C 0.652 175.567 174.900 0.025 0.000 1.166 131 G CA 0.345 45.453 45.100 0.014 0.000 0.767 131 G HN 0.852 nan 8.290 nan 0.000 0.546 132 G N -0.445 108.358 108.800 0.005 0.000 2.250 132 G HA2 0.122 4.084 3.960 0.003 0.000 0.196 132 G HA3 0.122 4.084 3.960 0.003 0.000 0.196 132 G C -0.989 173.844 174.900 -0.112 0.000 1.308 132 G CA -0.353 44.753 45.100 0.010 0.000 1.207 132 G HN 0.731 nan 8.290 nan 0.000 0.505 133 L N 1.163 122.312 121.223 -0.124 0.000 2.416 133 L HA 0.613 4.955 4.340 0.003 0.000 0.272 133 L C 0.554 177.337 176.870 -0.145 0.000 1.161 133 L CA -0.252 54.431 54.840 -0.262 0.000 0.845 133 L CB 1.187 43.155 42.059 -0.152 0.000 1.119 133 L HN 0.631 nan 8.230 nan 0.000 0.464 134 V N 5.178 124.996 119.914 -0.160 0.000 2.432 134 V HA 0.285 4.408 4.120 0.003 0.000 0.275 134 V C 0.276 176.334 176.094 -0.061 0.000 1.043 134 V CA -0.680 61.563 62.300 -0.095 0.000 0.925 134 V CB 0.977 32.739 31.823 -0.102 0.000 0.985 134 V HN 0.766 nan 8.190 nan 0.000 0.466 135 Q N 5.763 125.535 119.800 -0.047 0.000 2.373 135 Q HA 0.339 4.682 4.340 0.003 0.000 0.255 135 Q C -2.261 173.704 176.000 -0.059 0.000 0.980 135 Q CA -1.258 54.522 55.803 -0.039 0.000 0.882 135 Q CB 0.527 29.225 28.738 -0.067 0.000 1.249 135 Q HN 0.510 nan 8.270 nan 0.000 0.438 136 P HA 0.184 nan 4.420 nan 0.000 0.269 136 P C -1.483 175.803 177.300 -0.024 0.000 1.215 136 P CA -0.060 62.981 63.100 -0.098 0.000 0.780 136 P CB 0.719 32.353 31.700 -0.110 0.000 0.898 137 A N 1.933 124.730 122.820 -0.038 0.000 3.216 137 A HA 0.343 4.665 4.320 0.003 0.000 0.321 137 A C 0.613 178.166 177.584 -0.052 0.000 1.042 137 A CA -0.463 51.532 52.037 -0.070 0.000 0.838 137 A CB -0.203 18.756 19.000 -0.068 0.000 1.136 137 A HN 0.392 nan 8.150 nan 0.000 0.483 138 V N -0.106 119.810 119.914 0.003 0.000 3.510 138 V HA -0.122 4.000 4.120 0.003 0.000 0.270 138 V C 1.925 178.015 176.094 -0.007 0.000 1.201 138 V CA 1.504 63.831 62.300 0.044 0.000 1.166 138 V CB -0.629 31.290 31.823 0.160 0.000 0.825 138 V HN 0.831 nan 8.190 nan 0.000 0.484 139 Q N 1.093 120.841 119.800 -0.087 0.000 2.364 139 Q HA -0.094 4.248 4.340 0.003 0.000 0.209 139 Q C 0.050 176.047 176.000 -0.005 0.000 0.977 139 Q CA 1.082 56.859 55.803 -0.044 0.000 0.885 139 Q CB -0.685 28.017 28.738 -0.060 0.000 0.941 139 Q HN 0.692 nan 8.270 nan 0.000 0.464 140 N N 2.856 121.546 118.700 -0.016 0.000 2.414 140 N HA 0.164 4.907 4.740 0.003 0.000 0.256 140 N C -2.058 173.451 175.510 -0.002 0.000 1.029 140 N CA -1.710 51.337 53.050 -0.005 0.000 0.948 140 N CB 1.531 40.010 38.487 -0.014 0.000 1.102 140 N HN -0.021 nan 8.380 nan 0.000 0.496 141 P HA -0.132 nan 4.420 nan 0.000 0.218 141 P C 1.119 178.416 177.300 -0.006 0.000 1.146 141 P CA 1.512 64.614 63.100 0.003 0.000 0.813 141 P CB 0.215 31.916 31.700 0.003 0.000 0.778 142 T N -5.813 108.733 114.554 -0.013 0.000 3.107 142 T HA 0.034 4.386 4.350 0.003 0.000 0.249 142 T C 0.639 175.316 174.700 -0.038 0.000 1.096 142 T CA -0.363 61.722 62.100 -0.024 0.000 1.012 142 T CB -0.649 68.204 68.868 -0.025 0.000 0.977 142 T HN 0.019 nan 8.240 nan 0.000 0.527 143 D N 2.770 123.149 120.400 -0.036 0.000 2.488 143 D HA 0.043 4.685 4.640 0.003 0.000 0.238 143 D C -1.491 174.763 176.300 -0.077 0.000 1.138 143 D CA -1.350 52.615 54.000 -0.060 0.000 0.873 143 D CB 1.596 42.370 40.800 -0.044 0.000 1.183 143 D HN 0.044 nan 8.370 nan 0.000 0.458 144 P HA -0.079 nan 4.420 nan 0.000 0.221 144 P C 0.423 177.627 177.300 -0.158 0.000 1.145 144 P CA 0.876 63.888 63.100 -0.146 0.000 0.795 144 P CB 0.269 31.849 31.700 -0.201 0.000 0.775 145 N N -1.284 117.313 118.700 -0.173 0.000 2.230 145 N HA 0.032 4.774 4.740 0.003 0.000 0.202 145 N C 1.575 177.128 175.510 0.072 0.000 1.119 145 N CA -0.097 52.864 53.050 -0.149 0.000 0.851 145 N CB -0.060 38.187 38.487 -0.400 0.000 0.990 145 N HN -0.046 nan 8.380 nan 0.000 0.497 146 R N 1.886 122.414 120.500 0.046 0.000 2.105 146 R HA -0.087 4.255 4.340 0.003 0.000 0.239 146 R C 0.233 176.595 176.300 0.103 0.000 1.135 146 R CA 1.500 57.651 56.100 0.086 0.000 0.967 146 R CB -0.301 30.021 30.300 0.036 0.000 0.861 146 R HN 0.123 nan 8.270 nan 0.000 0.442 147 D N -0.300 120.145 120.400 0.075 0.000 2.349 147 D HA 0.144 4.786 4.640 0.003 0.000 0.214 147 D C 0.175 176.541 176.300 0.109 0.000 1.063 147 D CA 0.031 54.074 54.000 0.072 0.000 0.847 147 D CB 0.391 41.213 40.800 0.037 0.000 0.933 147 D HN 0.226 nan 8.370 nan 0.000 0.513 148 I N 1.357 122.029 120.570 0.170 0.000 2.396 148 I HA 0.088 4.260 4.170 0.003 0.000 0.292 148 I C -0.022 176.315 176.117 0.366 0.000 0.999 148 I CA -0.951 60.490 61.300 0.236 0.000 1.310 148 I CB 1.599 39.705 38.000 0.177 0.000 1.404 148 I HN -0.224 nan 8.210 nan 0.000 0.496 149 L N 9.199 130.611 121.223 0.315 0.000 2.295 149 L HA 0.423 4.765 4.340 0.003 0.000 0.288 149 L C -0.743 176.414 176.870 0.478 0.000 1.079 149 L CA 0.317 55.343 54.840 0.309 0.000 0.830 149 L CB -0.501 41.696 42.059 0.229 0.000 1.200 149 L HN 0.457 nan 8.230 nan 0.000 0.438 150 F N 3.372 123.442 119.950 0.200 0.000 2.686 150 F HA 0.726 5.255 4.527 0.003 0.000 0.311 150 F C -0.933 174.800 175.800 -0.111 0.000 1.128 150 F CA -0.919 57.124 58.000 0.072 0.000 0.946 150 F CB 1.372 40.446 39.000 0.123 0.000 1.336 150 F HN 0.368 nan 8.300 nan 0.000 0.457 151 N N -0.339 118.098 118.700 -0.438 0.000 3.039 151 N HA 0.579 5.321 4.740 0.003 0.000 0.257 151 N C -2.328 173.042 175.510 -0.234 0.000 1.497 151 N CA -0.395 52.378 53.050 -0.463 0.000 0.861 151 N CB 2.561 40.721 38.487 -0.546 0.000 1.479 151 N HN 0.947 nan 8.380 nan 0.000 0.547 152 W N -0.242 120.877 121.300 -0.302 0.000 3.118 152 W HA 0.717 5.379 4.660 0.003 0.000 0.328 152 W C -1.034 175.320 176.519 -0.275 0.000 1.239 152 W CA -0.817 56.316 57.345 -0.353 0.000 1.176 152 W CB 0.433 29.463 29.460 -0.718 0.000 1.433 152 W HN 0.369 nan 8.180 nan 0.000 0.562 153 S N 0.678 116.378 115.700 -0.000 0.000 2.578 153 S HA 0.600 5.072 4.470 0.003 0.000 0.301 153 S C -0.940 173.903 174.600 0.405 0.000 1.091 153 S CA -0.571 57.724 58.200 0.158 0.000 1.032 153 S CB 1.168 64.443 63.200 0.125 0.000 1.064 153 S HN 0.568 nan 8.310 nan 0.000 0.508 154 E N 1.842 122.287 120.200 0.409 0.000 2.183 154 E HA 0.505 4.857 4.350 0.003 0.000 0.271 154 E C -1.444 175.413 176.600 0.428 0.000 0.919 154 E CA -0.690 55.941 56.400 0.385 0.000 0.781 154 E CB 1.584 31.462 29.700 0.297 0.000 1.140 154 E HN 0.645 nan 8.360 nan 0.000 0.402 155 Y N -1.367 119.077 120.300 0.239 0.000 2.597 155 Y HA 0.652 5.206 4.550 0.007 0.000 0.340 155 Y C -1.151 174.902 175.900 0.255 0.000 1.097 155 Y CA -0.988 57.268 58.100 0.261 0.000 1.037 155 Y CB 1.625 40.233 38.460 0.247 0.000 1.305 155 Y HN 0.230 nan 8.280 nan 0.000 0.463 156 T N 4.325 119.062 114.554 0.306 0.000 2.879 156 T HA 0.532 4.884 4.350 0.003 0.000 0.290 156 T C -1.820 173.168 174.700 0.481 0.000 0.993 156 T CA -0.423 61.801 62.100 0.206 0.000 0.975 156 T CB 1.342 70.299 68.868 0.147 0.000 0.981 156 T HN 0.771 nan 8.240 nan 0.000 0.439 157 L N 5.084 126.556 121.223 0.415 0.000 2.325 157 L HA 0.754 5.096 4.340 0.003 0.000 0.281 157 L C -0.564 176.480 176.870 0.289 0.000 1.004 157 L CA -0.188 54.890 54.840 0.396 0.000 0.823 157 L CB 0.918 43.208 42.059 0.385 0.000 1.236 157 L HN 0.818 nan 8.230 nan 0.000 0.415 158 N N 1.064 119.944 118.700 0.300 0.000 3.418 158 N HA 0.353 5.095 4.740 0.003 0.000 0.316 158 N C -0.075 175.551 175.510 0.193 0.000 1.601 158 N CA -0.585 52.592 53.050 0.212 0.000 0.805 158 N CB 0.201 38.795 38.487 0.178 0.000 1.873 158 N HN 0.326 nan 8.380 nan 0.000 0.615 159 D N -0.677 119.811 120.400 0.147 0.000 2.309 159 D HA 0.002 4.644 4.640 0.003 0.000 0.212 159 D C 0.472 176.861 176.300 0.149 0.000 0.968 159 D CA 1.110 55.181 54.000 0.118 0.000 0.882 159 D CB -0.170 40.680 40.800 0.084 0.000 0.918 159 D HN 0.475 nan 8.370 nan 0.000 0.503 160 S N -0.771 115.073 115.700 0.240 0.000 2.556 160 S HA 0.443 4.915 4.470 0.003 0.000 0.216 160 S C 0.980 175.741 174.600 0.270 0.000 0.970 160 S CA 0.267 58.649 58.200 0.303 0.000 0.912 160 S CB 1.164 64.628 63.200 0.441 0.000 0.790 160 S HN 0.487 nan 8.310 nan 0.000 0.504 161 G N 1.026 109.946 108.800 0.201 0.000 2.280 161 G HA2 0.084 4.046 3.960 0.003 0.000 0.277 161 G HA3 0.084 4.046 3.960 0.003 0.000 0.277 161 G C -1.933 172.971 174.900 0.006 0.000 1.288 161 G CA -0.727 44.353 45.100 -0.033 0.000 1.075 161 G HN 0.308 nan 8.290 nan 0.000 0.480 162 L N 0.214 121.305 121.223 -0.220 0.000 2.341 162 L HA 0.875 5.217 4.340 0.003 0.000 0.278 162 L C -0.890 175.907 176.870 -0.122 0.000 1.005 162 L CA -0.960 53.893 54.840 0.021 0.000 0.818 162 L CB 1.353 43.425 42.059 0.022 0.000 1.259 162 L HN 0.663 nan 8.230 nan 0.000 0.418 163 W N 7.090 128.561 121.300 0.286 0.000 2.587 163 W HA 0.603 5.271 4.660 0.014 0.000 0.324 163 W C -0.775 175.911 176.519 0.278 0.000 1.040 163 W CA -0.746 56.765 57.345 0.276 0.000 1.222 163 W CB 2.084 31.670 29.460 0.210 0.000 1.381 163 W HN 0.427 nan 8.180 nan 0.000 0.483 164 I N 4.867 125.687 120.570 0.416 0.000 2.656 164 I HA 0.314 4.486 4.170 0.003 0.000 0.292 164 I C -1.202 175.115 176.117 0.334 0.000 1.144 164 I CA -0.486 61.037 61.300 0.372 0.000 1.038 164 I CB 1.889 40.053 38.000 0.274 0.000 1.244 164 I HN 0.442 nan 8.210 nan 0.000 0.420 165 N N 4.406 123.317 118.700 0.351 0.000 2.321 165 N HA 0.441 5.183 4.740 0.003 0.000 0.290 165 N C -1.662 174.061 175.510 0.355 0.000 1.212 165 N CA -0.562 52.696 53.050 0.345 0.000 0.767 165 N CB 2.103 40.824 38.487 0.389 0.000 1.494 165 N HN 0.406 nan 8.380 nan 0.000 0.479 166 S N -0.100 115.771 115.700 0.285 0.000 2.489 166 S HA 0.607 5.079 4.470 0.003 0.000 0.291 166 S C -0.796 173.910 174.600 0.177 0.000 1.151 166 S CA -0.359 57.944 58.200 0.170 0.000 1.082 166 S CB 0.273 63.396 63.200 -0.129 0.000 1.019 166 S HN 0.721 nan 8.310 nan 0.000 0.492 167 T N 2.965 117.584 114.554 0.109 0.000 2.893 167 T HA 0.507 4.859 4.350 0.003 0.000 0.293 167 T C -0.738 173.946 174.700 -0.027 0.000 1.027 167 T CA -0.488 61.648 62.100 0.060 0.000 0.988 167 T CB 1.618 70.470 68.868 -0.026 0.000 1.043 167 T HN 0.643 nan 8.240 nan 0.000 0.461 168 Q N 2.718 122.564 119.800 0.078 0.000 2.110 168 Q HA 0.328 4.670 4.340 0.003 0.000 0.232 168 Q C 1.455 177.623 176.000 0.280 0.000 0.810 168 Q CA -0.125 55.763 55.803 0.140 0.000 1.083 168 Q CB 0.633 29.463 28.738 0.153 0.000 1.193 168 Q HN 0.512 nan 8.270 nan 0.000 0.471 169 V N 0.419 120.447 119.914 0.191 0.000 2.515 169 V HA -0.214 3.909 4.120 0.003 0.000 0.250 169 V C 0.952 177.199 176.094 0.255 0.000 1.058 169 V CA 2.044 64.474 62.300 0.217 0.000 1.064 169 V CB -0.027 31.859 31.823 0.105 0.000 0.675 169 V HN 0.371 nan 8.190 nan 0.000 0.461 170 D N -0.792 119.774 120.400 0.277 0.000 2.323 170 D HA 0.240 4.882 4.640 0.003 0.000 0.218 170 D C 0.768 177.220 176.300 0.253 0.000 0.973 170 D CA 0.757 54.976 54.000 0.365 0.000 0.890 170 D CB 0.500 41.563 40.800 0.439 0.000 1.011 170 D HN 0.558 nan 8.370 nan 0.000 0.499 171 M N -2.324 117.393 119.600 0.196 0.000 2.895 171 M HA 0.423 4.905 4.480 0.003 0.000 0.271 171 M C -1.926 174.531 176.300 0.262 0.000 1.174 171 M CA -0.996 54.432 55.300 0.212 0.000 0.816 171 M CB 2.456 35.103 32.600 0.079 0.000 1.647 171 M HN -0.191 nan 8.290 nan 0.000 0.506 172 F N 1.190 121.213 119.950 0.123 0.000 2.460 172 F HA 0.829 5.358 4.527 0.003 0.000 0.341 172 F C -0.625 175.208 175.800 0.055 0.000 1.130 172 F CA 0.225 58.210 58.000 -0.024 0.000 0.962 172 F CB 1.707 40.565 39.000 -0.237 0.000 1.171 172 F HN 0.893 nan 8.300 nan 0.000 0.436 173 S N 3.294 118.814 115.700 -0.299 0.000 3.070 173 S HA 0.742 5.215 4.470 0.003 0.000 0.320 173 S C -1.048 173.532 174.600 -0.033 0.000 1.215 173 S CA -0.237 57.969 58.200 0.010 0.000 0.956 173 S CB 0.498 63.670 63.200 -0.047 0.000 1.337 173 S HN 1.023 nan 8.310 nan 0.000 0.639 174 A N 3.156 125.999 122.820 0.039 0.000 2.592 174 A HA 0.316 4.638 4.320 0.003 0.000 0.250 174 A C -2.443 175.094 177.584 -0.079 0.000 1.017 174 A CA 0.120 52.098 52.037 -0.099 0.000 0.794 174 A CB -0.870 18.379 19.000 0.415 0.000 0.917 174 A HN 0.431 nan 8.150 nan 0.000 0.515 175 P HA 0.512 nan 4.420 nan 0.000 0.276 175 P C -0.980 176.328 177.300 0.013 0.000 1.244 175 P CA 0.178 63.096 63.100 -0.304 0.000 0.801 175 P CB 0.651 32.057 31.700 -0.490 0.000 1.006 176 Y N -2.959 117.289 120.300 -0.087 0.000 2.641 176 Y HA 0.671 5.223 4.550 0.003 0.000 0.333 176 Y C -1.433 174.441 175.900 -0.042 0.000 1.174 176 Y CA -0.977 57.083 58.100 -0.066 0.000 1.057 176 Y CB 0.423 38.889 38.460 0.010 0.000 1.322 176 Y HN 0.196 nan 8.280 nan 0.000 0.457 177 T N 2.746 117.356 114.554 0.094 0.000 2.863 177 T HA 0.648 5.000 4.350 0.003 0.000 0.285 177 T C -0.736 174.056 174.700 0.154 0.000 1.009 177 T CA -0.609 61.516 62.100 0.041 0.000 0.989 177 T CB 1.507 70.376 68.868 0.001 0.000 1.004 177 T HN 1.046 nan 8.240 nan 0.000 0.455 178 V N 0.047 120.047 119.914 0.145 0.000 2.815 178 V HA 1.098 5.220 4.120 0.003 0.000 0.314 178 V C 0.033 176.179 176.094 0.086 0.000 1.064 178 V CA -0.687 61.704 62.300 0.151 0.000 0.952 178 V CB 1.586 33.544 31.823 0.226 0.000 1.020 178 V HN 1.081 nan 8.190 nan 0.000 0.439 179 G N 0.185 109.022 108.800 0.062 0.000 2.692 179 G HA2 0.647 4.609 3.960 0.003 0.000 0.291 179 G HA3 0.647 4.609 3.960 0.003 0.000 0.291 179 G C -1.785 173.125 174.900 0.016 0.000 1.423 179 G CA -0.397 44.723 45.100 0.033 0.000 0.843 179 G HN 1.469 nan 8.290 nan 0.000 0.486 180 V N 0.288 120.200 119.914 -0.004 0.000 2.656 180 V HA 0.784 4.906 4.120 0.003 0.000 0.307 180 V C -0.350 175.719 176.094 -0.042 0.000 1.051 180 V CA -1.147 61.135 62.300 -0.030 0.000 0.893 180 V CB 1.782 33.571 31.823 -0.057 0.000 0.999 180 V HN 0.820 nan 8.190 nan 0.000 0.426 181 R N 5.756 126.228 120.500 -0.046 0.000 2.202 181 R HA 0.514 4.856 4.340 0.003 0.000 0.334 181 R C 0.096 176.357 176.300 -0.066 0.000 1.036 181 R CA -0.469 55.602 56.100 -0.048 0.000 0.878 181 R CB 0.603 30.880 30.300 -0.039 0.000 1.067 181 R HN 0.772 nan 8.270 nan 0.000 0.457 182 R N 1.882 122.338 120.500 -0.074 0.000 2.583 182 R HA 0.154 4.496 4.340 0.003 0.000 0.268 182 R C 1.407 177.661 176.300 -0.076 0.000 1.101 182 R CA 0.042 56.084 56.100 -0.096 0.000 1.180 182 R CB 0.478 30.717 30.300 -0.102 0.000 1.128 182 R HN 0.849 nan 8.270 nan 0.000 0.568 183 G N 1.144 109.894 108.800 -0.083 0.000 2.505 183 G HA2 -0.327 3.635 3.960 0.003 0.000 0.220 183 G HA3 -0.327 3.635 3.960 0.003 0.000 0.220 183 G C 0.844 175.716 174.900 -0.047 0.000 1.145 183 G CA 1.368 46.432 45.100 -0.061 0.000 0.761 183 G HN 0.810 nan 8.290 nan 0.000 0.571 184 D N -0.598 119.773 120.400 -0.048 0.000 2.349 184 D HA 0.234 4.876 4.640 0.003 0.000 0.224 184 D C 1.742 178.022 176.300 -0.033 0.000 1.029 184 D CA 0.967 54.946 54.000 -0.036 0.000 0.879 184 D CB -0.439 40.340 40.800 -0.035 0.000 0.906 184 D HN 0.604 nan 8.370 nan 0.000 0.528 185 G N -0.025 108.753 108.800 -0.036 0.000 2.234 185 G HA2 -0.278 3.684 3.960 0.003 0.000 0.235 185 G HA3 -0.278 3.684 3.960 0.003 0.000 0.235 185 G C 0.576 175.457 174.900 -0.032 0.000 0.997 185 G CA 0.384 45.465 45.100 -0.031 0.000 0.623 185 G HN 0.797 nan 8.290 nan 0.000 0.514 186 T N 0.448 114.981 114.554 -0.035 0.000 2.898 186 T HA 0.537 4.889 4.350 0.003 0.000 0.301 186 T C 0.507 175.185 174.700 -0.036 0.000 1.049 186 T CA 0.886 62.967 62.100 -0.032 0.000 1.095 186 T CB 1.538 70.387 68.868 -0.032 0.000 0.976 186 T HN 1.359 nan 8.240 nan 0.000 0.539 187 T N 0.422 114.959 114.554 -0.029 0.000 2.888 187 T HA 0.692 5.044 4.350 0.003 0.000 0.284 187 T C -0.454 174.233 174.700 -0.023 0.000 1.017 187 T CA -1.115 60.969 62.100 -0.027 0.000 1.022 187 T CB 0.881 69.737 68.868 -0.020 0.000 1.013 187 T HN 0.639 nan 8.240 nan 0.000 0.465 188 L N 2.248 123.458 121.223 -0.021 0.000 2.386 188 L HA 0.765 5.107 4.340 0.003 0.000 0.271 188 L C -0.024 176.849 176.870 0.004 0.000 0.993 188 L CA -0.915 53.919 54.840 -0.009 0.000 0.819 188 L CB 2.353 44.404 42.059 -0.013 0.000 1.294 188 L HN 1.054 nan 8.230 nan 0.000 0.414 189 S N 0.647 116.355 115.700 0.012 0.000 2.618 189 S HA 0.874 5.346 4.470 0.003 0.000 0.277 189 S C -0.808 173.808 174.600 0.026 0.000 1.138 189 S CA -0.624 57.590 58.200 0.022 0.000 0.844 189 S CB 2.691 65.900 63.200 0.014 0.000 1.127 189 S HN 0.664 nan 8.310 nan 0.000 0.474 190 T N -1.284 113.288 114.554 0.031 0.000 2.749 190 T HA 0.628 4.981 4.350 0.003 0.000 0.310 190 T C 0.576 175.270 174.700 -0.011 0.000 1.496 190 T CA 0.671 62.783 62.100 0.019 0.000 1.006 190 T CB 0.686 69.579 68.868 0.041 0.000 1.457 190 T HN 2.430 nan 8.240 nan 0.000 0.497 191 G N 1.539 110.308 108.800 -0.051 0.000 2.218 191 G HA2 -0.157 3.805 3.960 0.003 0.000 0.216 191 G HA3 -0.157 3.805 3.960 0.003 0.000 0.216 191 G C 0.040 174.847 174.900 -0.155 0.000 0.994 191 G CA 0.454 45.464 45.100 -0.149 0.000 0.637 191 G HN 0.806 nan 8.290 nan 0.000 0.505 192 K N 1.203 121.554 120.400 -0.080 0.000 2.379 192 K HA 0.561 4.884 4.320 0.003 0.000 0.284 192 K C 0.688 177.269 176.600 -0.032 0.000 1.044 192 K CA -0.505 55.747 56.287 -0.059 0.000 0.974 192 K CB 0.167 32.650 32.500 -0.029 0.000 0.962 192 K HN 0.259 nan 8.250 nan 0.000 0.474 193 L N 4.530 125.742 121.223 -0.018 0.000 2.418 193 L HA 0.286 4.628 4.340 0.003 0.000 0.265 193 L C 0.995 177.893 176.870 0.047 0.000 1.143 193 L CA -0.599 54.266 54.840 0.041 0.000 0.809 193 L CB 0.786 42.901 42.059 0.093 0.000 1.124 193 L HN 0.640 nan 8.230 nan 0.000 0.456 194 R N 1.630 122.171 120.500 0.069 0.000 2.827 194 R HA 0.131 4.473 4.340 0.003 0.000 0.269 194 R C -2.208 174.139 176.300 0.078 0.000 1.048 194 R CA -1.506 54.631 56.100 0.063 0.000 1.173 194 R CB -0.386 29.950 30.300 0.060 0.000 1.070 194 R HN 0.316 nan 8.270 nan 0.000 0.498 195 P HA -0.048 nan 4.420 nan 0.000 0.262 195 P C 0.473 177.829 177.300 0.094 0.000 1.182 195 P CA 0.982 64.123 63.100 0.068 0.000 0.761 195 P CB 0.413 32.143 31.700 0.049 0.000 0.795 196 G N 2.823 111.688 108.800 0.108 0.000 2.189 196 G HA2 -0.300 3.662 3.960 0.003 0.000 0.267 196 G HA3 -0.300 3.662 3.960 0.003 0.000 0.267 196 G C 1.257 176.246 174.900 0.148 0.000 0.975 196 G CA 0.373 45.548 45.100 0.125 0.000 0.644 196 G HN 0.738 nan 8.290 nan 0.000 0.537 197 G N -0.565 108.336 108.800 0.168 0.000 2.422 197 G HA2 -0.010 3.952 3.960 0.003 0.000 0.218 197 G HA3 -0.010 3.952 3.960 0.003 0.000 0.218 197 G C 1.313 176.280 174.900 0.112 0.000 1.140 197 G CA 1.665 46.869 45.100 0.174 0.000 0.775 197 G HN 0.607 nan 8.290 nan 0.000 0.545 198 Y N 1.925 122.285 120.300 0.100 0.000 2.109 198 Y HA -0.074 4.478 4.550 0.003 0.000 0.285 198 Y C 2.692 178.756 175.900 0.274 0.000 1.131 198 Y CA 1.854 60.086 58.100 0.219 0.000 1.121 198 Y CB -0.239 38.312 38.460 0.152 0.000 0.987 198 Y HN 0.115 nan 8.280 nan 0.000 0.495 199 N N 0.127 118.985 118.700 0.263 0.000 2.223 199 N HA -0.134 4.608 4.740 0.003 0.000 0.185 199 N C 2.000 177.517 175.510 0.011 0.000 1.016 199 N CA 1.216 54.371 53.050 0.175 0.000 0.863 199 N CB -0.819 37.772 38.487 0.172 0.000 0.983 199 N HN 0.565 nan 8.380 nan 0.000 0.429 200 G N 1.216 109.956 108.800 -0.099 0.000 2.446 200 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 200 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 200 G C 1.766 176.272 174.900 -0.657 0.000 1.168 200 G CA 0.823 45.742 45.100 -0.301 0.000 0.771 200 G HN 0.182 nan 8.290 nan 0.000 0.551 201 V N 0.349 119.723 119.914 -0.899 0.000 2.287 201 V HA -0.157 3.965 4.120 0.003 0.000 0.248 201 V C 2.544 178.210 176.094 -0.713 0.000 1.053 201 V CA 1.832 63.531 62.300 -1.002 0.000 1.027 201 V CB -0.650 30.274 31.823 -1.498 0.000 0.646 201 V HN 0.323 nan 8.190 nan 0.000 0.447 202 F N 0.846 120.546 119.950 -0.417 0.000 2.134 202 F HA -0.140 4.389 4.527 0.004 0.000 0.299 202 F C 2.233 177.930 175.800 -0.171 0.000 1.097 202 F CA 1.992 59.844 58.000 -0.247 0.000 1.264 202 F CB -0.919 37.971 39.000 -0.184 0.000 1.001 202 F HN 0.219 nan 8.300 nan 0.000 0.479 203 N N -0.235 118.472 118.700 0.011 0.000 2.188 203 N HA -0.136 4.606 4.740 0.003 0.000 0.184 203 N C 1.957 177.438 175.510 -0.048 0.000 1.018 203 N CA 0.798 53.846 53.050 -0.004 0.000 0.858 203 N CB -0.256 38.227 38.487 -0.006 0.000 0.989 203 N HN 0.249 nan 8.380 nan 0.000 0.426 204 A N 1.090 123.840 122.820 -0.117 0.000 1.929 204 A HA -0.025 4.297 4.320 0.003 0.000 0.216 204 A C 2.130 179.631 177.584 -0.138 0.000 1.176 204 A CA 0.788 52.751 52.037 -0.123 0.000 0.628 204 A CB -0.539 18.385 19.000 -0.127 0.000 0.816 204 A HN 0.155 nan 8.150 nan 0.000 0.444 205 L N -1.106 120.031 121.223 -0.143 0.000 2.046 205 L HA -0.166 4.177 4.340 0.003 0.000 0.208 205 L C 2.806 179.694 176.870 0.030 0.000 1.077 205 L CA 1.696 56.500 54.840 -0.059 0.000 0.747 205 L CB -0.400 41.640 42.059 -0.032 0.000 0.896 205 L HN 0.445 nan 8.230 nan 0.000 0.432 206 R N 0.126 120.647 120.500 0.036 0.000 2.105 206 R HA -0.147 4.195 4.340 0.003 0.000 0.239 206 R C 1.958 178.275 176.300 0.030 0.000 1.135 206 R CA 1.486 57.618 56.100 0.054 0.000 0.967 206 R CB -0.379 29.952 30.300 0.052 0.000 0.861 206 R HN 0.390 nan 8.270 nan 0.000 0.442 207 G N -0.475 108.321 108.800 -0.008 0.000 2.920 207 G HA2 -0.130 3.832 3.960 0.003 0.000 0.208 207 G HA3 -0.130 3.832 3.960 0.003 0.000 0.208 207 G C 0.088 174.954 174.900 -0.056 0.000 1.159 207 G CA -0.298 44.787 45.100 -0.025 0.000 0.784 207 G HN 0.237 nan 8.290 nan 0.000 0.535 208 Q N 1.770 121.528 119.800 -0.070 0.000 2.349 208 Q HA 0.417 4.759 4.340 0.003 0.000 0.254 208 Q C 0.545 176.577 176.000 0.053 0.000 0.980 208 Q CA -0.401 55.310 55.803 -0.153 0.000 0.924 208 Q CB 0.742 29.230 28.738 -0.416 0.000 1.209 208 Q HN 0.245 nan 8.270 nan 0.000 0.445 209 S N 2.404 118.129 115.700 0.042 0.000 2.593 209 S HA 0.628 5.100 4.470 0.003 0.000 0.269 209 S C 0.954 175.708 174.600 0.257 0.000 1.334 209 S CA 0.146 58.418 58.200 0.121 0.000 1.015 209 S CB 1.303 64.543 63.200 0.066 0.000 0.912 209 S HN 1.214 nan 8.310 nan 0.000 0.541 210 G N 0.175 109.090 108.800 0.192 0.000 2.255 210 G HA2 0.270 4.232 3.960 0.003 0.000 0.196 210 G HA3 0.270 4.232 3.960 0.003 0.000 0.196 210 G C 0.891 175.801 174.900 0.017 0.000 0.998 210 G CA 0.299 45.496 45.100 0.162 0.000 0.656 210 G HN 2.271 nan 8.290 nan 0.000 0.490 211 G N -1.410 107.399 108.800 0.016 0.000 2.318 211 G HA2 -0.148 3.814 3.960 0.003 0.000 0.172 211 G HA3 -0.148 3.814 3.960 0.003 0.000 0.172 211 G C 0.955 175.769 174.900 -0.143 0.000 1.002 211 G CA 0.539 45.575 45.100 -0.107 0.000 0.697 211 G HN 0.695 nan 8.290 nan 0.000 0.483 212 W N 1.350 122.648 121.300 -0.003 0.000 2.350 212 W HA 0.231 4.893 4.660 0.003 0.000 0.289 212 W C 2.657 179.174 176.519 -0.003 0.000 1.215 212 W CA 1.816 59.153 57.345 -0.013 0.000 1.236 212 W CB -0.344 29.103 29.460 -0.022 0.000 1.130 212 W HN 0.478 nan 8.180 nan 0.000 0.541 213 A N 0.253 123.184 122.820 0.185 0.000 2.015 213 A HA -0.198 4.124 4.320 0.003 0.000 0.219 213 A C 1.597 179.232 177.584 0.085 0.000 1.163 213 A CA 1.631 53.741 52.037 0.122 0.000 0.646 213 A CB -0.951 18.102 19.000 0.088 0.000 0.806 213 A HN 0.479 nan 8.150 nan 0.000 0.448 214 N N -0.390 118.337 118.700 0.046 0.000 2.449 214 N HA 0.162 4.904 4.740 0.003 0.000 0.191 214 N C 1.043 176.566 175.510 0.022 0.000 1.161 214 N CA -0.070 52.993 53.050 0.022 0.000 0.863 214 N CB -0.079 38.402 38.487 -0.010 0.000 0.980 214 N HN 0.445 nan 8.380 nan 0.000 0.458 215 L N 0.382 121.633 121.223 0.046 0.000 2.313 215 L HA 0.107 4.449 4.340 0.003 0.000 0.214 215 L C 0.451 177.395 176.870 0.124 0.000 1.119 215 L CA 0.363 55.240 54.840 0.061 0.000 0.809 215 L CB -0.026 42.081 42.059 0.081 0.000 0.933 215 L HN 0.160 nan 8.230 nan 0.000 0.449 216 I N 0.613 121.270 120.570 0.145 0.000 2.416 216 I HA 0.016 4.188 4.170 0.003 0.000 0.288 216 I C 0.153 176.339 176.117 0.116 0.000 1.051 216 I CA 0.199 61.612 61.300 0.190 0.000 1.375 216 I CB 0.651 38.765 38.000 0.191 0.000 1.407 216 I HN 0.136 nan 8.210 nan 0.000 0.516 217 Q N 5.474 125.345 119.800 0.119 0.000 2.340 217 Q HA 0.384 4.726 4.340 0.003 0.000 0.259 217 Q C -0.803 175.212 176.000 0.024 0.000 0.964 217 Q CA -0.384 55.459 55.803 0.067 0.000 0.900 217 Q CB 1.701 30.484 28.738 0.074 0.000 1.228 217 Q HN 0.570 nan 8.270 nan 0.000 0.449 218 T N 2.857 117.413 114.554 0.003 0.000 2.829 218 T HA 0.390 4.742 4.350 0.003 0.000 0.280 218 T C 0.019 174.707 174.700 -0.020 0.000 0.999 218 T CA -0.866 61.215 62.100 -0.032 0.000 0.983 218 T CB 1.105 69.955 68.868 -0.030 0.000 0.968 218 T HN 0.378 nan 8.240 nan 0.000 0.446 219 R N 1.454 121.935 120.500 -0.031 0.000 2.801 219 R HA 0.242 4.584 4.340 0.003 0.000 0.273 219 R C 1.395 177.684 176.300 -0.018 0.000 1.080 219 R CA -0.405 55.683 56.100 -0.020 0.000 1.197 219 R CB 0.134 30.419 30.300 -0.026 0.000 1.109 219 R HN 0.606 nan 8.270 nan 0.000 0.535 220 S N 1.324 117.017 115.700 -0.012 0.000 2.359 220 S HA -0.152 4.320 4.470 0.003 0.000 0.224 220 S C 1.111 175.702 174.600 -0.015 0.000 1.035 220 S CA 1.891 60.085 58.200 -0.011 0.000 1.018 220 S CB -0.289 62.906 63.200 -0.008 0.000 0.876 220 S HN 0.729 nan 8.310 nan 0.000 0.448 221 D N 0.474 120.863 120.400 -0.019 0.000 2.338 221 D HA 0.161 4.803 4.640 0.003 0.000 0.239 221 D C 1.218 177.502 176.300 -0.026 0.000 1.095 221 D CA 0.747 54.735 54.000 -0.021 0.000 0.888 221 D CB -0.504 40.282 40.800 -0.023 0.000 0.899 221 D HN 0.506 nan 8.370 nan 0.000 0.525 222 G N 0.606 109.389 108.800 -0.029 0.000 2.176 222 G HA2 -0.278 3.684 3.960 0.003 0.000 0.253 222 G HA3 -0.278 3.684 3.960 0.003 0.000 0.253 222 G C 0.426 175.292 174.900 -0.056 0.000 0.979 222 G CA 0.309 45.388 45.100 -0.036 0.000 0.641 222 G HN 0.442 nan 8.290 nan 0.000 0.530 223 T N 1.381 115.899 114.554 -0.059 0.000 2.853 223 T HA 0.458 4.811 4.350 0.003 0.000 0.298 223 T C 0.813 175.445 174.700 -0.114 0.000 0.978 223 T CA -0.123 61.928 62.100 -0.081 0.000 1.152 223 T CB 2.330 71.154 68.868 -0.072 0.000 0.914 223 T HN 0.530 nan 8.240 nan 0.000 0.539 224 V N 4.607 124.401 119.914 -0.200 0.000 2.715 224 V HA 0.067 4.189 4.120 0.003 0.000 0.299 224 V C 1.091 177.071 176.094 -0.190 0.000 1.054 224 V CA -0.273 61.833 62.300 -0.323 0.000 1.077 224 V CB 1.014 32.328 31.823 -0.848 0.000 0.972 224 V HN 0.705 nan 8.190 nan 0.000 0.484 225 L N 4.411 125.580 121.223 -0.089 0.000 2.262 225 L HA 0.380 4.722 4.340 0.003 0.000 0.197 225 L C 0.897 177.856 176.870 0.147 0.000 1.073 225 L CA 1.285 56.148 54.840 0.038 0.000 0.800 225 L CB -0.168 41.920 42.059 0.048 0.000 0.987 225 L HN 0.921 nan 8.230 nan 0.000 0.470 226 R N -1.292 119.326 120.500 0.198 0.000 2.728 226 R HA 0.699 5.041 4.340 0.003 0.000 0.274 226 R C -1.682 174.925 176.300 0.513 0.000 1.032 226 R CA -0.366 55.967 56.100 0.389 0.000 0.866 226 R CB 0.882 31.287 30.300 0.174 0.000 1.263 226 R HN -0.058 nan 8.270 nan 0.000 0.475 227 A N 2.248 125.385 122.820 0.528 0.000 2.331 227 A HA 0.584 4.906 4.320 0.003 0.000 0.320 227 A C -0.390 177.367 177.584 0.288 0.000 1.138 227 A CA -0.965 51.298 52.037 0.377 0.000 0.790 227 A CB 1.007 20.173 19.000 0.277 0.000 1.206 227 A HN 0.582 nan 8.150 nan 0.000 0.470 228 L N 2.172 123.495 121.223 0.168 0.000 2.439 228 L HA 0.246 4.588 4.340 0.003 0.000 0.269 228 L C 1.332 178.116 176.870 -0.143 0.000 1.179 228 L CA -0.315 54.575 54.840 0.083 0.000 0.828 228 L CB 1.011 43.116 42.059 0.076 0.000 1.106 228 L HN 0.940 nan 8.230 nan 0.000 0.467 229 S N 2.425 117.954 115.700 -0.285 0.000 2.589 229 S HA 0.174 4.646 4.470 0.003 0.000 0.265 229 S C -1.646 172.606 174.600 -0.581 0.000 1.342 229 S CA -1.056 56.583 58.200 -0.934 0.000 1.005 229 S CB 0.696 63.624 63.200 -0.453 0.000 0.909 229 S HN 0.511 nan 8.310 nan 0.000 0.555 230 P HA -0.069 nan 4.420 nan 0.000 0.223 230 P C 1.637 178.662 177.300 -0.459 0.000 1.151 230 P CA 0.378 63.043 63.100 -0.725 0.000 0.787 230 P CB -0.115 30.773 31.700 -1.352 0.000 0.788 231 L N -0.471 120.549 121.223 -0.339 0.000 2.012 231 L HA -0.173 4.169 4.340 0.003 0.000 0.210 231 L C 2.333 178.967 176.870 -0.393 0.000 1.073 231 L CA 2.059 56.718 54.840 -0.301 0.000 0.748 231 L CB -1.627 40.119 42.059 -0.521 0.000 0.891 231 L HN -0.154 nan 8.230 nan 0.000 0.431 232 Y N -0.090 120.159 120.300 -0.086 0.000 2.395 232 Y HA 0.121 4.673 4.550 0.002 0.000 0.293 232 Y C 2.494 178.346 175.900 -0.081 0.000 1.123 232 Y CA 0.709 58.775 58.100 -0.057 0.000 1.227 232 Y CB -1.250 37.189 38.460 -0.036 0.000 1.012 232 Y HN 0.241 nan 8.280 nan 0.000 0.552 233 G N -0.236 108.524 108.800 -0.066 0.000 2.440 233 G HA2 -0.224 3.739 3.960 0.003 0.000 0.218 233 G HA3 -0.224 3.739 3.960 0.003 0.000 0.218 233 G C 1.796 176.630 174.900 -0.109 0.000 1.154 233 G CA 1.443 46.463 45.100 -0.135 0.000 0.767 233 G HN 0.283 nan 8.290 nan 0.000 0.552 234 V N 1.013 120.874 119.914 -0.089 0.000 2.343 234 V HA -0.169 3.953 4.120 0.003 0.000 0.247 234 V C 2.717 178.805 176.094 -0.009 0.000 1.051 234 V CA 2.114 64.395 62.300 -0.033 0.000 1.036 234 V CB -0.477 31.362 31.823 0.027 0.000 0.654 234 V HN 0.486 nan 8.190 nan 0.000 0.451 235 E N 0.741 120.950 120.200 0.015 0.000 2.110 235 E HA -0.206 4.146 4.350 0.003 0.000 0.193 235 E C 2.227 178.856 176.600 0.048 0.000 0.988 235 E CA 1.946 58.380 56.400 0.057 0.000 0.804 235 E CB -0.392 29.391 29.700 0.138 0.000 0.745 235 E HN 0.797 nan 8.360 nan 0.000 0.458 236 T N -2.876 111.702 114.554 0.041 0.000 3.081 236 T HA 0.236 4.588 4.350 0.003 0.000 0.255 236 T C 1.530 176.230 174.700 0.000 0.000 1.113 236 T CA 0.571 62.686 62.100 0.026 0.000 1.082 236 T CB 0.492 69.377 68.868 0.029 0.000 0.939 236 T HN 0.312 nan 8.240 nan 0.000 0.506 237 G N 0.667 109.457 108.800 -0.016 0.000 2.157 237 G HA2 -0.167 3.795 3.960 0.003 0.000 0.248 237 G HA3 -0.167 3.795 3.960 0.003 0.000 0.248 237 G C 1.075 175.944 174.900 -0.051 0.000 0.979 237 G CA 0.174 45.256 45.100 -0.030 0.000 0.650 237 G HN 0.994 nan 8.290 nan 0.000 0.529 238 A N -0.824 121.953 122.820 -0.070 0.000 1.930 238 A HA 0.517 4.839 4.320 0.003 0.000 0.217 238 A C 1.207 178.687 177.584 -0.173 0.000 1.175 238 A CA 1.472 53.445 52.037 -0.106 0.000 0.627 238 A CB 0.002 18.932 19.000 -0.116 0.000 0.815 238 A HN 0.891 nan 8.150 nan 0.000 0.443 239 L N 0.242 121.347 121.223 -0.197 0.000 2.362 239 L HA 0.411 4.753 4.340 0.003 0.000 0.271 239 L C -2.520 174.286 176.870 -0.106 0.000 1.002 239 L CA -2.432 52.274 54.840 -0.224 0.000 0.818 239 L CB 2.298 44.135 42.059 -0.370 0.000 1.298 239 L HN 0.025 nan 8.230 nan 0.000 0.420 240 P HA 0.128 nan 4.420 nan 0.000 0.276 240 P C 0.133 177.412 177.300 -0.034 0.000 1.244 240 P CA -0.452 62.623 63.100 -0.043 0.000 0.801 240 P CB 1.376 33.057 31.700 -0.031 0.000 1.006 241 A N 2.201 124.997 122.820 -0.040 0.000 2.076 241 A HA -0.152 4.171 4.320 0.003 0.000 0.220 241 A C 1.861 179.400 177.584 -0.076 0.000 1.160 241 A CA 2.070 54.073 52.037 -0.056 0.000 0.653 241 A CB -1.379 17.586 19.000 -0.058 0.000 0.801 241 A HN 0.651 nan 8.150 nan 0.000 0.455 242 S N -1.266 114.400 115.700 -0.056 0.000 2.577 242 S HA 0.135 4.607 4.470 0.003 0.000 0.219 242 S C 1.333 175.913 174.600 -0.033 0.000 0.962 242 S CA 0.506 58.673 58.200 -0.056 0.000 0.921 242 S CB 0.000 63.177 63.200 -0.039 0.000 0.789 242 S HN 0.340 nan 8.310 nan 0.000 0.497 243 V N 1.504 121.408 119.914 -0.016 0.000 2.594 243 V HA 0.071 4.193 4.120 0.003 0.000 0.253 243 V C 1.675 177.806 176.094 0.063 0.000 1.069 243 V CA 1.805 64.135 62.300 0.050 0.000 1.082 243 V CB -0.451 31.434 31.823 0.103 0.000 0.680 243 V HN 0.668 nan 8.190 nan 0.000 0.469 244 M N -0.831 118.754 119.600 -0.026 0.000 2.419 244 M HA 0.124 4.606 4.480 0.003 0.000 0.252 244 M C 1.069 177.372 176.300 0.004 0.000 1.143 244 M CA 0.045 55.339 55.300 -0.011 0.000 0.985 244 M CB 0.100 32.618 32.600 -0.136 0.000 1.489 244 M HN 0.260 nan 8.290 nan 0.000 0.484 245 D N 1.442 121.828 120.400 -0.024 0.000 2.117 245 D HA -0.161 4.481 4.640 0.003 0.000 0.197 245 D C 1.391 177.690 176.300 -0.002 0.000 0.987 245 D CA 1.421 55.391 54.000 -0.051 0.000 0.829 245 D CB 0.003 40.770 40.800 -0.056 0.000 0.961 245 D HN 0.258 nan 8.370 nan 0.000 0.460 246 D N -0.662 119.766 120.400 0.047 0.000 2.097 246 D HA -0.176 4.466 4.640 0.003 0.000 0.195 246 D C 1.895 178.255 176.300 0.100 0.000 0.989 246 D CA 0.721 54.761 54.000 0.066 0.000 0.827 246 D CB -0.471 40.380 40.800 0.085 0.000 0.966 246 D HN 0.280 nan 8.370 nan 0.000 0.456 247 Y N 1.103 121.432 120.300 0.049 0.000 2.145 247 Y HA -0.131 4.421 4.550 0.003 0.000 0.286 247 Y C 2.203 178.189 175.900 0.144 0.000 1.145 247 Y CA 1.244 59.400 58.100 0.092 0.000 1.148 247 Y CB -0.350 38.175 38.460 0.107 0.000 0.981 247 Y HN -0.091 nan 8.280 nan 0.000 0.507 248 I N 0.385 121.042 120.570 0.145 0.000 2.208 248 I HA -0.371 3.801 4.170 0.003 0.000 0.245 248 I C 1.945 178.075 176.117 0.023 0.000 1.097 248 I CA 1.431 62.782 61.300 0.086 0.000 1.363 248 I CB -0.493 37.409 38.000 -0.162 0.000 1.051 248 I HN 0.308 nan 8.210 nan 0.000 0.413 249 N N 0.850 119.538 118.700 -0.019 0.000 2.244 249 N HA -0.132 4.610 4.740 0.003 0.000 0.183 249 N C 1.928 177.460 175.510 0.036 0.000 1.016 249 N CA 1.145 54.203 53.050 0.012 0.000 0.866 249 N CB -0.234 38.248 38.487 -0.008 0.000 0.980 249 N HN 0.368 nan 8.380 nan 0.000 0.430 250 R N 0.235 120.712 120.500 -0.038 0.000 2.092 250 R HA 0.019 4.361 4.340 0.003 0.000 0.231 250 R C 2.146 178.374 176.300 -0.119 0.000 1.119 250 R CA 0.650 56.693 56.100 -0.095 0.000 0.970 250 R CB -0.236 29.978 30.300 -0.144 0.000 0.864 250 R HN 0.014 nan 8.270 nan 0.000 0.440 251 V N -0.559 119.290 119.914 -0.109 0.000 2.295 251 V HA -0.232 3.891 4.120 0.003 0.000 0.246 251 V C 1.742 177.974 176.094 0.230 0.000 1.049 251 V CA 1.567 63.892 62.300 0.042 0.000 1.024 251 V CB -0.478 31.436 31.823 0.152 0.000 0.648 251 V HN 0.404 nan 8.190 nan 0.000 0.447 252 W N 0.602 121.916 121.300 0.023 0.000 2.388 252 W HA -0.056 4.605 4.660 0.001 0.000 0.294 252 W C 2.457 178.968 176.519 -0.013 0.000 1.212 252 W CA 0.987 58.361 57.345 0.048 0.000 1.271 252 W CB -0.985 28.507 29.460 0.054 0.000 1.126 252 W HN 0.265 nan 8.180 nan 0.000 0.535 253 N N 0.420 119.190 118.700 0.117 0.000 2.058 253 N HA -0.197 4.545 4.740 0.003 0.000 0.191 253 N C 1.681 177.122 175.510 -0.115 0.000 1.037 253 N CA 1.780 54.828 53.050 -0.003 0.000 0.848 253 N CB -0.952 37.524 38.487 -0.019 0.000 1.021 253 N HN 0.180 nan 8.380 nan 0.000 0.422 254 K N -0.081 120.181 120.400 -0.230 0.000 2.044 254 K HA -0.163 4.159 4.320 0.003 0.000 0.210 254 K C 0.820 177.090 176.600 -0.551 0.000 1.049 254 K CA 1.420 57.426 56.287 -0.469 0.000 0.927 254 K CB -0.169 31.886 32.500 -0.741 0.000 0.713 254 K HN 0.214 nan 8.250 nan 0.000 0.443 255 Y N 0.477 120.692 120.300 -0.142 0.000 2.470 255 Y HA 0.081 4.634 4.550 0.005 0.000 0.284 255 Y C 1.782 177.557 175.900 -0.207 0.000 1.188 255 Y CA 0.301 58.281 58.100 -0.200 0.000 1.269 255 Y CB 0.155 38.447 38.460 -0.280 0.000 1.094 255 Y HN 0.089 nan 8.280 nan 0.000 0.518 256 T N -1.583 112.923 114.554 -0.080 0.000 2.896 256 T HA -0.042 4.310 4.350 0.003 0.000 0.263 256 T C 2.130 176.793 174.700 -0.062 0.000 1.050 256 T CA 1.424 63.483 62.100 -0.068 0.000 1.140 256 T CB -0.178 68.667 68.868 -0.039 0.000 0.877 256 T HN 0.534 nan 8.240 nan 0.000 0.457 257 G N -0.189 108.563 108.800 -0.079 0.000 3.020 257 G HA2 0.308 4.270 3.960 0.003 0.000 0.217 257 G HA3 0.308 4.270 3.960 0.003 0.000 0.217 257 G C 0.384 175.250 174.900 -0.058 0.000 1.144 257 G CA 0.133 45.193 45.100 -0.067 0.000 0.760 257 G HN 0.443 nan 8.290 nan 0.000 0.548 258 T N 0.127 114.652 114.554 -0.050 0.000 2.868 258 T HA 0.428 4.780 4.350 0.003 0.000 0.306 258 T C -1.932 172.839 174.700 0.118 0.000 1.224 258 T CA -0.636 61.464 62.100 -0.001 0.000 1.012 258 T CB 1.851 70.692 68.868 -0.045 0.000 1.221 258 T HN -0.113 nan 8.240 nan 0.000 0.499 259 D N 2.079 122.532 120.400 0.088 0.000 2.345 259 D HA 0.337 4.979 4.640 0.003 0.000 0.247 259 D C -0.332 175.996 176.300 0.047 0.000 1.108 259 D CA -0.173 53.856 54.000 0.049 0.000 0.894 259 D CB 1.118 41.930 40.800 0.021 0.000 1.203 259 D HN 0.281 nan 8.370 nan 0.000 0.430 260 L N 3.843 124.932 121.223 -0.222 0.000 2.265 260 L HA 0.312 4.654 4.340 0.003 0.000 0.289 260 L C -1.152 175.649 176.870 -0.115 0.000 1.033 260 L CA -0.408 54.149 54.840 -0.473 0.000 0.814 260 L CB 0.579 42.026 42.059 -1.019 0.000 1.203 260 L HN 0.174 nan 8.230 nan 0.000 0.423 261 I N 6.699 127.267 120.570 -0.003 0.000 2.321 261 I HA 0.324 4.496 4.170 0.003 0.000 0.291 261 I C -0.298 175.893 176.117 0.125 0.000 0.998 261 I CA -0.461 60.921 61.300 0.138 0.000 1.227 261 I CB 1.476 39.634 38.000 0.263 0.000 1.368 261 I HN 0.256 nan 8.210 nan 0.000 0.466 262 V N 6.153 126.160 119.914 0.154 0.000 2.384 262 V HA 0.356 4.478 4.120 0.003 0.000 0.287 262 V C 0.291 176.422 176.094 0.063 0.000 1.020 262 V CA -0.377 61.955 62.300 0.054 0.000 0.850 262 V CB 1.833 33.609 31.823 -0.079 0.000 0.987 262 V HN 0.756 nan 8.190 nan 0.000 0.436 263 T N 8.114 122.673 114.554 0.009 0.000 3.154 263 T HA 0.296 4.648 4.350 0.003 0.000 0.381 263 T C -1.765 172.893 174.700 -0.070 0.000 1.368 263 T CA -0.827 61.271 62.100 -0.003 0.000 1.155 263 T CB 1.176 70.049 68.868 0.010 0.000 1.120 263 T HN 0.578 nan 8.240 nan 0.000 0.570 264 P HA 0.194 nan 4.420 nan 0.000 0.255 264 P C -0.328 176.676 177.300 -0.494 0.000 1.248 264 P CA -0.031 62.820 63.100 -0.415 0.000 0.807 264 P CB 0.144 31.477 31.700 -0.612 0.000 1.150 265 F N 0.282 120.254 119.950 0.036 0.000 2.361 265 F HA 0.534 5.061 4.527 -0.001 0.000 0.364 265 F C 1.683 177.501 175.800 0.030 0.000 1.117 265 F CA -0.988 57.030 58.000 0.030 0.000 1.071 265 F CB 0.734 39.757 39.000 0.038 0.000 1.188 265 F HN -0.148 nan 8.300 nan 0.000 0.464 266 A N 1.948 124.882 122.820 0.189 0.000 1.972 266 A HA -0.187 4.135 4.320 0.003 0.000 0.219 266 A C 1.949 179.617 177.584 0.140 0.000 1.169 266 A CA 1.981 54.106 52.037 0.147 0.000 0.635 266 A CB -0.511 18.594 19.000 0.174 0.000 0.810 266 A HN 0.745 nan 8.150 nan 0.000 0.446 267 D N -1.200 119.289 120.400 0.148 0.000 2.349 267 D HA -0.023 4.619 4.640 0.003 0.000 0.215 267 D C 0.663 177.010 176.300 0.077 0.000 1.016 267 D CA 0.197 54.255 54.000 0.097 0.000 0.870 267 D CB -0.193 40.653 40.800 0.077 0.000 0.917 267 D HN 0.396 nan 8.370 nan 0.000 0.524 268 R N 1.197 121.768 120.500 0.119 0.000 2.724 268 R HA 0.237 4.579 4.340 0.003 0.000 0.284 268 R C -1.934 174.432 176.300 0.111 0.000 1.481 268 R CA -1.271 54.882 56.100 0.090 0.000 1.652 268 R CB 1.433 31.763 30.300 0.050 0.000 1.175 268 R HN 0.047 nan 8.270 nan 0.000 0.613 269 P HA -0.134 nan 4.420 nan 0.000 0.225 269 P C 0.027 177.340 177.300 0.022 0.000 1.148 269 P CA 1.049 64.177 63.100 0.048 0.000 0.779 269 P CB 0.398 32.116 31.700 0.029 0.000 0.780 270 D N -0.343 120.065 120.400 0.014 0.000 2.355 270 D HA 0.018 4.660 4.640 0.003 0.000 0.218 270 D C 0.461 176.743 176.300 -0.030 0.000 1.004 270 D CA 0.374 54.367 54.000 -0.012 0.000 0.880 270 D CB 0.428 41.219 40.800 -0.016 0.000 0.911 270 D HN 0.090 nan 8.370 nan 0.000 0.528 271 V N 2.678 122.591 119.914 -0.002 0.000 2.405 271 V HA 0.175 4.297 4.120 0.003 0.000 0.264 271 V C 0.325 176.325 176.094 -0.157 0.000 1.048 271 V CA -0.107 62.161 62.300 -0.054 0.000 0.966 271 V CB 0.386 32.280 31.823 0.118 0.000 1.015 271 V HN -0.016 nan 8.190 nan 0.000 0.477 272 R N 4.314 124.625 120.500 -0.316 0.000 2.750 272 R HA 0.711 5.053 4.340 0.003 0.000 0.281 272 R C -1.740 174.271 176.300 -0.483 0.000 0.972 272 R CA -0.811 55.131 56.100 -0.264 0.000 0.912 272 R CB 1.921 32.164 30.300 -0.095 0.000 1.187 272 R HN 0.555 nan 8.270 nan 0.000 0.464 273 Y N -0.219 120.123 120.300 0.070 0.000 2.446 273 Y HA 0.399 4.951 4.550 0.004 0.000 0.345 273 Y C 0.069 176.126 175.900 0.262 0.000 0.984 273 Y CA -0.916 57.275 58.100 0.152 0.000 1.058 273 Y CB 2.602 41.124 38.460 0.103 0.000 1.220 273 Y HN 0.417 nan 8.280 nan 0.000 0.455 274 T N 2.329 117.106 114.554 0.373 0.000 2.758 274 T HA 0.563 4.915 4.350 0.003 0.000 0.285 274 T C 0.158 174.851 174.700 -0.011 0.000 0.981 274 T CA -0.789 61.418 62.100 0.179 0.000 0.965 274 T CB 0.891 69.803 68.868 0.074 0.000 0.927 274 T HN 0.896 nan 8.240 nan 0.000 0.448 275 G N 2.148 110.737 108.800 -0.351 0.000 2.379 275 G HA2 0.680 4.642 3.960 0.003 0.000 0.327 275 G HA3 0.680 4.642 3.960 0.003 0.000 0.327 275 G C -0.801 173.763 174.900 -0.560 0.000 1.145 275 G CA -0.638 43.825 45.100 -1.062 0.000 0.905 275 G HN 0.524 nan 8.290 nan 0.000 0.466 276 R N 1.273 121.484 120.500 -0.482 0.000 2.626 276 R HA 0.497 4.839 4.340 0.003 0.000 0.274 276 R C -1.222 174.893 176.300 -0.309 0.000 1.031 276 R CA -0.568 55.360 56.100 -0.288 0.000 0.898 276 R CB 1.949 32.149 30.300 -0.167 0.000 1.222 276 R HN 0.395 nan 8.270 nan 0.000 0.455 277 V N 3.808 123.557 119.914 -0.275 0.000 2.461 277 V HA 0.537 4.659 4.120 0.003 0.000 0.275 277 V C -0.431 175.582 176.094 -0.135 0.000 1.047 277 V CA -0.067 62.061 62.300 -0.287 0.000 0.955 277 V CB 1.106 32.735 31.823 -0.323 0.000 0.988 277 V HN 0.896 nan 8.190 nan 0.000 0.471 278 S N 2.525 118.168 115.700 -0.094 0.000 2.540 278 S HA 0.706 5.178 4.470 0.003 0.000 0.275 278 S C 0.467 175.073 174.600 0.010 0.000 1.123 278 S CA -0.109 58.071 58.200 -0.032 0.000 0.907 278 S CB 1.770 64.948 63.200 -0.036 0.000 1.081 278 S HN 1.984 nan 8.310 nan 0.000 0.476 279 G N 0.914 109.732 108.800 0.031 0.000 2.225 279 G HA2 0.162 4.125 3.960 0.003 0.000 0.267 279 G HA3 0.162 4.125 3.960 0.003 0.000 0.267 279 G C 1.303 176.264 174.900 0.100 0.000 1.024 279 G CA 0.759 45.890 45.100 0.052 0.000 0.784 279 G HN 2.557 nan 8.290 nan 0.000 0.507 280 G N -3.308 105.580 108.800 0.146 0.000 2.179 280 G HA2 -0.002 3.960 3.960 0.003 0.000 0.260 280 G HA3 -0.002 3.960 3.960 0.003 0.000 0.260 280 G C 0.301 175.513 174.900 0.521 0.000 0.977 280 G CA 0.620 45.892 45.100 0.287 0.000 0.641 280 G HN 1.693 nan 8.290 nan 0.000 0.533 281 V N 0.970 121.046 119.914 0.269 0.000 2.495 281 V HA 0.676 4.798 4.120 0.003 0.000 0.298 281 V C 0.169 176.170 176.094 -0.155 0.000 1.031 281 V CA -0.901 61.541 62.300 0.237 0.000 0.871 281 V CB 1.804 33.716 31.823 0.149 0.000 0.988 281 V HN 0.455 nan 8.190 nan 0.000 0.432 282 L N 6.655 127.640 121.223 -0.397 0.000 2.278 282 L HA 0.504 4.846 4.340 0.003 0.000 0.287 282 L C 0.139 176.908 176.870 -0.167 0.000 1.072 282 L CA 0.421 54.947 54.840 -0.523 0.000 0.819 282 L CB 0.174 41.817 42.059 -0.693 0.000 1.176 282 L HN 0.589 nan 8.230 nan 0.000 0.435 283 R N 5.135 125.475 120.500 -0.266 0.000 2.445 283 R HA 0.474 4.816 4.340 0.003 0.000 0.308 283 R C -1.333 174.813 176.300 -0.256 0.000 0.961 283 R CA -0.526 55.496 56.100 -0.130 0.000 0.862 283 R CB 1.375 31.624 30.300 -0.085 0.000 1.144 283 R HN 0.421 nan 8.270 nan 0.000 0.447 284 F N 0.672 120.645 119.950 0.039 0.000 2.436 284 F HA 0.332 4.863 4.527 0.006 0.000 0.340 284 F C 0.571 176.417 175.800 0.077 0.000 1.113 284 F CA -0.213 57.825 58.000 0.063 0.000 1.022 284 F CB 2.282 41.332 39.000 0.083 0.000 1.128 284 F HN 0.286 nan 8.300 nan 0.000 0.466 285 T N 2.750 117.463 114.554 0.265 0.000 2.855 285 T HA 0.326 4.678 4.350 0.003 0.000 0.281 285 T C -0.630 174.237 174.700 0.277 0.000 1.007 285 T CA -0.826 61.397 62.100 0.204 0.000 1.009 285 T CB 1.205 70.132 68.868 0.099 0.000 0.983 285 T HN 0.563 nan 8.240 nan 0.000 0.455 286 D N 0.987 121.537 120.400 0.249 0.000 2.451 286 D HA 0.323 4.965 4.640 0.003 0.000 0.259 286 D C 1.646 177.980 176.300 0.057 0.000 1.201 286 D CA -0.547 53.567 54.000 0.190 0.000 1.028 286 D CB -0.024 40.922 40.800 0.243 0.000 1.095 286 D HN 0.518 nan 8.370 nan 0.000 0.539 287 G N -1.133 107.654 108.800 -0.022 0.000 2.462 287 G HA2 -0.248 3.714 3.960 0.003 0.000 0.220 287 G HA3 -0.248 3.714 3.960 0.003 0.000 0.220 287 G C 1.356 176.258 174.900 0.004 0.000 1.121 287 G CA 1.254 46.339 45.100 -0.025 0.000 0.758 287 G HN 0.593 nan 8.290 nan 0.000 0.559 288 S N -0.791 114.921 115.700 0.020 0.000 2.522 288 S HA 0.350 4.822 4.470 0.003 0.000 0.227 288 S C 1.867 176.485 174.600 0.030 0.000 0.986 288 S CA 1.037 59.251 58.200 0.024 0.000 0.929 288 S CB -0.043 63.175 63.200 0.030 0.000 0.769 288 S HN 1.535 nan 8.310 nan 0.000 0.529 289 G N 0.352 109.177 108.800 0.041 0.000 2.179 289 G HA2 -0.023 3.939 3.960 0.003 0.000 0.220 289 G HA3 -0.023 3.939 3.960 0.003 0.000 0.220 289 G C 0.173 175.102 174.900 0.048 0.000 0.990 289 G CA -0.145 44.978 45.100 0.039 0.000 0.646 289 G HN 1.251 nan 8.290 nan 0.000 0.517 290 A N 0.303 123.160 122.820 0.061 0.000 2.363 290 A HA 0.687 5.009 4.320 0.003 0.000 0.270 290 A C 0.677 178.311 177.584 0.082 0.000 1.121 290 A CA 0.090 52.165 52.037 0.063 0.000 0.800 290 A CB 1.004 20.043 19.000 0.065 0.000 1.052 290 A HN 1.128 nan 8.150 nan 0.000 0.493 291 V N 4.052 124.004 119.914 0.063 0.000 2.446 291 V HA 0.134 4.256 4.120 0.003 0.000 0.276 291 V C 1.335 177.470 176.094 0.068 0.000 1.030 291 V CA 0.774 63.116 62.300 0.069 0.000 1.033 291 V CB 0.695 32.541 31.823 0.038 0.000 0.993 291 V HN 0.936 nan 8.190 nan 0.000 0.477 292 V N 1.815 121.785 119.914 0.094 0.000 3.523 292 V HA 0.405 4.527 4.120 0.003 0.000 0.255 292 V C 0.634 176.724 176.094 -0.006 0.000 1.226 292 V CA 0.720 63.053 62.300 0.055 0.000 1.092 292 V CB 0.689 32.562 31.823 0.084 0.000 0.817 292 V HN 0.773 nan 8.190 nan 0.000 0.458 293 T N 0.687 115.249 114.554 0.013 0.000 2.886 293 T HA 0.599 4.951 4.350 0.003 0.000 0.330 293 T C -0.909 173.764 174.700 -0.044 0.000 1.488 293 T CA 0.464 62.511 62.100 -0.089 0.000 1.054 293 T CB 1.919 70.669 68.868 -0.197 0.000 1.348 293 T HN 0.834 nan 8.240 nan 0.000 0.489 294 T N 0.730 115.145 114.554 -0.231 0.000 2.909 294 T HA 0.820 5.172 4.350 0.003 0.000 0.299 294 T C -1.430 173.063 174.700 -0.344 0.000 1.073 294 T CA -0.653 61.375 62.100 -0.120 0.000 0.999 294 T CB 1.181 70.031 68.868 -0.029 0.000 1.098 294 T HN 0.347 nan 8.240 nan 0.000 0.477 295 F N 1.479 121.562 119.950 0.221 0.000 2.493 295 F HA 0.486 5.015 4.527 0.004 0.000 0.329 295 F C 0.492 176.605 175.800 0.521 0.000 1.126 295 F CA -1.036 57.161 58.000 0.328 0.000 0.937 295 F CB 2.177 41.429 39.000 0.420 0.000 1.146 295 F HN 0.412 nan 8.300 nan 0.000 0.442 296 Q N 1.996 122.085 119.800 0.480 0.000 2.368 296 Q HA 0.210 4.552 4.340 0.003 0.000 0.237 296 Q C -0.195 175.804 176.000 -0.002 0.000 0.987 296 Q CA -0.530 55.458 55.803 0.308 0.000 0.896 296 Q CB 0.936 29.731 28.738 0.094 0.000 1.241 296 Q HN 0.548 nan 8.270 nan 0.000 0.485 297 K N 3.048 123.028 120.400 -0.699 0.000 2.453 297 K HA 0.051 4.373 4.320 0.003 0.000 0.280 297 K C -1.987 174.298 176.600 -0.526 0.000 1.045 297 K CA -0.824 54.765 56.287 -1.163 0.000 1.059 297 K CB 0.067 31.941 32.500 -1.043 0.000 0.901 297 K HN 0.358 nan 8.250 nan 0.000 0.475 298 P HA 0.048 nan 4.420 nan 0.000 0.274 298 P C -1.010 176.065 177.300 -0.374 0.000 1.246 298 P CA -0.332 62.559 63.100 -0.349 0.000 0.795 298 P CB 0.825 32.264 31.700 -0.434 0.000 1.006 299 D N -0.463 119.763 120.400 -0.291 0.000 2.616 299 D HA 0.355 4.997 4.640 0.003 0.000 0.260 299 D C 1.096 177.209 176.300 -0.311 0.000 1.158 299 D CA -0.822 53.019 54.000 -0.265 0.000 1.085 299 D CB -0.020 40.670 40.800 -0.183 0.000 1.222 299 D HN 0.243 nan 8.370 nan 0.000 0.626 300 A N -0.127 122.525 122.820 -0.279 0.000 1.873 300 A HA -0.122 4.200 4.320 0.003 0.000 0.215 300 A C 2.174 179.587 177.584 -0.285 0.000 1.186 300 A CA 2.287 54.080 52.037 -0.407 0.000 0.616 300 A CB -1.086 17.791 19.000 -0.204 0.000 0.823 300 A HN 0.485 nan 8.150 nan 0.000 0.442 301 S N -0.396 115.259 115.700 -0.075 0.000 2.382 301 S HA -0.130 4.342 4.470 0.003 0.000 0.228 301 S C 2.254 176.952 174.600 0.164 0.000 1.027 301 S CA 1.878 60.130 58.200 0.086 0.000 0.991 301 S CB -0.394 62.858 63.200 0.086 0.000 0.823 301 S HN 0.571 nan 8.310 nan 0.000 0.469 302 S N 0.486 116.181 115.700 -0.008 0.000 2.368 302 S HA -0.063 4.409 4.470 0.003 0.000 0.225 302 S C 1.874 176.498 174.600 0.040 0.000 1.030 302 S CA 1.404 59.622 58.200 0.030 0.000 0.999 302 S CB -0.446 62.701 63.200 -0.088 0.000 0.844 302 S HN 0.418 nan 8.310 nan 0.000 0.459 303 V N 1.060 120.868 119.914 -0.176 0.000 2.244 303 V HA -0.101 4.021 4.120 0.003 0.000 0.244 303 V C 1.981 178.041 176.094 -0.057 0.000 1.042 303 V CA 1.607 63.773 62.300 -0.223 0.000 1.006 303 V CB -0.775 30.735 31.823 -0.520 0.000 0.641 303 V HN 0.385 nan 8.190 nan 0.000 0.446 304 F N 1.376 121.315 119.950 -0.019 0.000 2.234 304 F HA 0.046 4.574 4.527 0.003 0.000 0.299 304 F C 2.254 178.016 175.800 -0.062 0.000 1.087 304 F CA 1.155 59.135 58.000 -0.033 0.000 1.340 304 F CB -1.234 37.724 39.000 -0.070 0.000 1.031 304 F HN 0.229 nan 8.300 nan 0.000 0.500 305 G N -2.272 106.563 108.800 0.059 0.000 3.088 305 G HA2 0.026 3.988 3.960 0.003 0.000 0.217 305 G HA3 0.026 3.988 3.960 0.003 0.000 0.217 305 G C 0.523 175.318 174.900 -0.176 0.000 1.159 305 G CA 0.383 45.297 45.100 -0.309 0.000 0.760 305 G HN 0.334 nan 8.290 nan 0.000 0.550 306 C N 2.161 121.532 119.300 0.119 0.000 3.899 306 C HA -0.072 4.390 4.460 0.003 0.000 0.297 306 C C 0.464 175.636 174.990 0.304 0.000 1.371 306 C CA 0.887 60.045 59.018 0.234 0.000 2.088 306 C CB -2.951 24.871 27.740 0.136 0.000 1.346 306 C HN 0.953 nan 8.230 nan 0.000 0.658 307 H N -2.726 116.412 119.070 0.113 0.000 2.917 307 H HA 0.680 5.237 4.556 0.002 0.000 0.269 307 H C 0.641 176.011 175.328 0.070 0.000 1.488 307 H CA 0.053 56.158 56.048 0.095 0.000 1.173 307 H CB 0.294 30.089 29.762 0.054 0.000 1.868 307 H HN 0.213 nan 8.280 nan 0.000 0.600 308 R N -1.402 118.993 120.500 -0.176 0.000 3.987 308 R HA -0.247 4.096 4.340 0.003 0.000 0.298 308 R C 1.763 178.031 176.300 -0.053 0.000 0.268 308 R CA 1.899 57.856 56.100 -0.238 0.000 1.023 308 R CB -1.819 28.208 30.300 -0.455 0.000 0.974 308 R HN 0.513 nan 8.270 nan 0.000 0.570 309 L N 1.126 122.326 121.223 -0.037 0.000 2.478 309 L HA 0.039 4.381 4.340 0.003 0.000 0.223 309 L C 1.522 178.508 176.870 0.192 0.000 1.140 309 L CA 0.703 55.574 54.840 0.052 0.000 0.842 309 L CB -0.062 42.005 42.059 0.012 0.000 0.953 309 L HN 0.279 nan 8.230 nan 0.000 0.452 310 L N 0.502 121.836 121.223 0.185 0.000 3.094 310 L HA 0.126 4.468 4.340 0.003 0.000 0.254 310 L C 0.115 177.164 176.870 0.299 0.000 1.298 310 L CA -0.569 54.449 54.840 0.297 0.000 1.050 310 L CB -0.104 42.093 42.059 0.231 0.000 1.420 310 L HN 0.200 nan 8.230 nan 0.000 0.548 311 D N 0.975 121.512 120.400 0.227 0.000 2.506 311 D HA 0.024 4.666 4.640 0.003 0.000 0.234 311 D C 0.163 176.599 176.300 0.227 0.000 1.143 311 D CA -0.021 54.103 54.000 0.206 0.000 0.871 311 D CB 2.012 42.883 40.800 0.119 0.000 1.190 311 D HN 0.120 nan 8.370 nan 0.000 0.459 312 A N 3.368 126.334 122.820 0.243 0.000 3.105 312 A HA 0.392 4.714 4.320 0.003 0.000 0.336 312 A C -2.024 175.650 177.584 0.150 0.000 1.042 312 A CA -1.056 51.101 52.037 0.199 0.000 0.851 312 A CB 0.181 19.346 19.000 0.275 0.000 1.068 312 A HN 0.523 nan 8.150 nan 0.000 0.477 318 R N 1.738 122.156 120.500 -0.136 0.000 2.105 318 R HA -0.005 4.337 4.340 0.003 0.000 0.239 318 R C 2.113 178.359 176.300 -0.090 0.000 1.135 318 R CA 2.513 58.532 56.100 -0.134 0.000 0.967 318 R CB -0.796 29.435 30.300 -0.114 0.000 0.861 318 R HN 0.684 nan 8.270 nan 0.000 0.442 319 G N 1.203 109.965 108.800 -0.064 0.000 2.514 319 G HA2 -0.225 3.738 3.960 0.003 0.000 0.217 319 G HA3 -0.225 3.738 3.960 0.003 0.000 0.217 319 G C -0.938 173.864 174.900 -0.163 0.000 1.198 319 G CA 0.767 45.834 45.100 -0.054 0.000 0.780 319 G HN 0.375 nan 8.290 nan 0.000 0.565 320 P HA -0.011 nan 4.420 nan 0.000 0.218 320 P C 1.833 178.887 177.300 -0.411 0.000 1.148 320 P CA 0.753 63.644 63.100 -0.348 0.000 0.822 320 P CB -0.030 31.380 31.700 -0.484 0.000 0.784 321 I N -1.407 118.921 120.570 -0.402 0.000 2.233 321 I HA -0.187 3.985 4.170 0.003 0.000 0.243 321 I C 2.217 178.133 176.117 -0.335 0.000 1.093 321 I CA 1.310 62.332 61.300 -0.463 0.000 1.380 321 I CB -0.704 36.931 38.000 -0.607 0.000 1.067 321 I HN -0.092 nan 8.210 nan 0.000 0.413 322 S N 0.577 116.202 115.700 -0.126 0.000 2.370 322 S HA -0.172 4.300 4.470 0.003 0.000 0.226 322 S C 2.068 176.572 174.600 -0.160 0.000 1.033 322 S CA 1.284 59.469 58.200 -0.025 0.000 1.011 322 S CB -0.280 63.042 63.200 0.204 0.000 0.852 322 S HN 0.333 nan 8.310 nan 0.000 0.457 323 R N 0.482 120.754 120.500 -0.380 0.000 2.094 323 R HA -0.104 4.238 4.340 0.003 0.000 0.239 323 R C 2.543 178.642 176.300 -0.334 0.000 1.137 323 R CA 1.883 57.545 56.100 -0.729 0.000 0.943 323 R CB -1.065 28.657 30.300 -0.964 0.000 0.850 323 R HN 0.348 nan 8.270 nan 0.000 0.433 324 T N 1.758 116.137 114.554 -0.292 0.000 2.684 324 T HA -0.110 4.242 4.350 0.003 0.000 0.267 324 T C 1.911 176.513 174.700 -0.164 0.000 1.036 324 T CA 1.156 63.134 62.100 -0.203 0.000 1.148 324 T CB -0.174 68.554 68.868 -0.232 0.000 0.863 324 T HN 0.141 nan 8.240 nan 0.000 0.436 325 L N 0.308 121.404 121.223 -0.210 0.000 2.046 325 L HA -0.122 4.221 4.340 0.003 0.000 0.208 325 L C 2.958 179.827 176.870 -0.002 0.000 1.077 325 L CA 0.917 55.642 54.840 -0.192 0.000 0.747 325 L CB -0.794 41.087 42.059 -0.295 0.000 0.896 325 L HN 0.397 nan 8.230 nan 0.000 0.432 326 C N -0.047 119.312 119.300 0.099 0.000 2.413 326 C HA -0.215 4.248 4.460 0.003 0.000 0.276 326 C C 3.155 178.237 174.990 0.153 0.000 1.236 326 C CA 1.002 60.169 59.018 0.248 0.000 1.735 326 C CB -0.971 27.050 27.740 0.468 0.000 2.031 326 C HN 0.635 nan 8.230 nan 0.000 0.474 327 A N 0.319 123.247 122.820 0.180 0.000 1.930 327 A HA 0.095 4.417 4.320 0.003 0.000 0.217 327 A C 2.391 179.882 177.584 -0.154 0.000 1.175 327 A CA 1.973 54.099 52.037 0.148 0.000 0.627 327 A CB -1.153 17.995 19.000 0.248 0.000 0.815 327 A HN 0.570 nan 8.150 nan 0.000 0.443 328 G N -1.268 107.441 108.800 -0.152 0.000 2.422 328 G HA2 -0.154 3.808 3.960 0.003 0.000 0.218 328 G HA3 -0.154 3.808 3.960 0.003 0.000 0.218 328 G C 1.326 176.085 174.900 -0.236 0.000 1.146 328 G CA 1.103 46.060 45.100 -0.239 0.000 0.769 328 G HN 0.396 nan 8.290 nan 0.000 0.547 329 F N 1.299 121.189 119.950 -0.100 0.000 2.163 329 F HA 0.055 4.583 4.527 0.002 0.000 0.297 329 F C 2.622 178.276 175.800 -0.243 0.000 1.094 329 F CA 0.898 58.850 58.000 -0.079 0.000 1.290 329 F CB -0.326 38.646 39.000 -0.047 0.000 1.017 329 F HN 0.075 nan 8.300 nan 0.000 0.483 330 N N 0.237 118.830 118.700 -0.178 0.000 2.166 330 N HA -0.131 4.611 4.740 0.003 0.000 0.186 330 N C 1.608 176.936 175.510 -0.304 0.000 1.019 330 N CA 0.998 53.833 53.050 -0.358 0.000 0.856 330 N CB -0.215 37.600 38.487 -1.120 0.000 0.993 330 N HN 0.299 nan 8.380 nan 0.000 0.426 331 R N 0.601 120.789 120.500 -0.519 0.000 2.317 331 R HA 0.036 4.378 4.340 0.003 0.000 0.208 331 R C 0.088 176.062 176.300 -0.544 0.000 0.914 331 R CA 0.351 55.935 56.100 -0.860 0.000 1.060 331 R CB 0.081 29.597 30.300 -1.307 0.000 1.015 331 R HN 0.178 nan 8.270 nan 0.000 0.498 332 T N -1.954 112.367 114.554 -0.388 0.000 3.549 332 T HA -0.204 4.148 4.350 0.003 0.000 0.398 332 T C 0.634 175.252 174.700 -0.137 0.000 0.766 332 T CA 1.133 62.984 62.100 -0.415 0.000 2.007 332 T CB -2.165 66.295 68.868 -0.679 0.000 1.727 332 T HN 0.464 nan 8.240 nan 0.000 0.693 333 T N -2.753 111.751 114.554 -0.085 0.000 3.044 333 T HA 0.408 4.760 4.350 0.003 0.000 0.260 333 T C 1.849 176.578 174.700 0.049 0.000 1.019 333 T CA 0.090 62.190 62.100 0.001 0.000 0.921 333 T CB 0.098 68.953 68.868 -0.022 0.000 1.053 333 T HN 0.504 nan 8.240 nan 0.000 0.533 334 L N 0.416 121.673 121.223 0.058 0.000 2.093 334 L HA 0.094 4.436 4.340 0.003 0.000 0.208 334 L C 2.591 179.547 176.870 0.143 0.000 1.085 334 L CA 1.116 55.957 54.840 0.002 0.000 0.755 334 L CB -0.556 41.375 42.059 -0.212 0.000 0.904 334 L HN 0.265 nan 8.230 nan 0.000 0.435 335 L N -0.405 120.893 121.223 0.125 0.000 2.056 335 L HA -0.188 4.154 4.340 0.003 0.000 0.207 335 L C 2.751 179.642 176.870 0.036 0.000 1.078 335 L CA 1.324 56.178 54.840 0.024 0.000 0.749 335 L CB -0.464 41.583 42.059 -0.019 0.000 0.901 335 L HN 0.255 nan 8.230 nan 0.000 0.433 336 A N -1.118 121.746 122.820 0.073 0.000 2.016 336 A HA -0.115 4.207 4.320 0.003 0.000 0.217 336 A C 1.100 178.705 177.584 0.036 0.000 1.162 336 A CA 0.676 52.741 52.037 0.047 0.000 0.662 336 A CB -0.276 18.759 19.000 0.059 0.000 0.812 336 A HN 0.525 nan 8.150 nan 0.000 0.450 337 N N -0.210 118.518 118.700 0.048 0.000 2.576 337 N HA 0.214 4.956 4.740 0.003 0.000 0.269 337 N C -2.640 172.870 175.510 0.000 0.000 1.058 337 N CA -1.471 51.593 53.050 0.024 0.000 0.860 337 N CB 1.793 40.307 38.487 0.045 0.000 1.249 337 N HN -0.048 nan 8.380 nan 0.000 0.525 338 P HA 0.038 nan 4.420 nan 0.000 0.245 338 P C -0.649 176.479 177.300 -0.287 0.000 1.212 338 P CA 0.489 63.509 63.100 -0.133 0.000 0.774 338 P CB 0.098 31.710 31.700 -0.147 0.000 0.999 339 H N 0.749 119.830 119.070 0.019 0.000 2.683 339 H HA 0.369 4.927 4.556 0.003 0.000 0.270 339 H C 0.430 175.755 175.328 -0.005 0.000 1.201 339 H CA -0.255 55.795 56.048 0.005 0.000 1.277 339 H CB 0.708 30.479 29.762 0.016 0.000 1.400 339 H HN 0.156 nan 8.280 nan 0.000 0.504 340 Q N 3.240 123.080 119.800 0.068 0.000 2.266 340 Q HA 0.345 4.688 4.340 0.003 0.000 0.261 340 Q C -2.357 173.643 176.000 0.000 0.000 0.985 340 Q CA -1.880 53.928 55.803 0.008 0.000 0.873 340 Q CB 2.673 31.369 28.738 -0.069 0.000 1.306 340 Q HN 0.388 nan 8.270 nan 0.000 0.447 341 P HA 0.058 nan 4.420 nan 0.000 0.276 341 P C -0.608 176.735 177.300 0.073 0.000 1.244 341 P CA -0.367 62.741 63.100 0.014 0.000 0.801 341 P CB 0.769 32.473 31.700 0.006 0.000 1.006 342 D N 1.872 122.342 120.400 0.117 0.000 2.506 342 D HA -0.061 4.581 4.640 0.003 0.000 0.234 342 D C 1.476 177.875 176.300 0.165 0.000 1.143 342 D CA 0.359 54.463 54.000 0.173 0.000 0.871 342 D CB 0.891 41.884 40.800 0.322 0.000 1.190 342 D HN 0.311 nan 8.370 nan 0.000 0.459 343 R N 0.553 121.122 120.500 0.115 0.000 2.246 343 R HA 0.021 4.364 4.340 0.003 0.000 0.199 343 R C 0.961 177.308 176.300 0.078 0.000 0.984 343 R CA 0.206 56.360 56.100 0.091 0.000 1.015 343 R CB 0.082 30.419 30.300 0.061 0.000 0.930 343 R HN 0.503 nan 8.270 nan 0.000 0.475 344 S N -1.859 113.864 115.700 0.038 0.000 2.671 344 S HA 0.568 5.040 4.470 0.003 0.000 0.277 344 S C -0.008 174.351 174.600 -0.402 0.000 1.165 344 S CA -0.335 57.825 58.200 -0.066 0.000 0.822 344 S CB 1.861 65.011 63.200 -0.084 0.000 1.150 344 S HN -0.002 nan 8.310 nan 0.000 0.479 345 A N 0.212 122.601 122.820 -0.719 0.000 2.275 345 A HA 0.639 4.962 4.320 0.003 0.000 0.212 345 A C 2.018 178.968 177.584 -1.057 0.000 1.201 345 A CA 0.783 51.751 52.037 -1.781 0.000 0.843 345 A CB -1.207 16.954 19.000 -1.398 0.000 0.873 345 A HN 1.449 nan 8.150 nan 0.000 0.492 346 A N -0.082 122.437 122.820 -0.501 0.000 1.948 346 A HA 0.020 4.342 4.320 0.003 0.000 0.220 346 A C 2.056 179.537 177.584 -0.172 0.000 1.177 346 A CA 1.807 53.691 52.037 -0.255 0.000 0.636 346 A CB -0.859 18.055 19.000 -0.144 0.000 0.815 346 A HN 0.810 nan 8.150 nan 0.000 0.449 347 G N -1.958 106.756 108.800 -0.143 0.000 3.189 347 G HA2 0.379 4.341 3.960 0.003 0.000 0.225 347 G HA3 0.379 4.341 3.960 0.003 0.000 0.225 347 G C 0.022 174.986 174.900 0.106 0.000 1.159 347 G CA -0.502 44.598 45.100 -0.000 0.000 0.763 347 G HN 0.188 nan 8.290 nan 0.000 0.549 348 F N 0.455 120.283 119.950 -0.203 0.000 2.471 348 F HA 0.337 4.866 4.527 0.004 0.000 0.353 348 F C 0.833 176.481 175.800 -0.252 0.000 1.113 348 F CA -1.144 56.601 58.000 -0.424 0.000 1.262 348 F CB -0.003 38.617 39.000 -0.633 0.000 1.146 348 F HN 0.284 nan 8.300 nan 0.000 0.578 349 Y N 0.251 120.574 120.300 0.039 0.000 3.689 349 Y HA -0.259 4.292 4.550 0.003 0.000 0.221 349 Y C 1.285 177.159 175.900 -0.044 0.000 1.247 349 Y CA 0.355 58.419 58.100 -0.059 0.000 1.671 349 Y CB -2.367 36.068 38.460 -0.042 0.000 1.521 349 Y HN 0.624 nan 8.280 nan 0.000 0.632 350 Q N -0.548 119.292 119.800 0.066 0.000 2.396 350 Q HA 0.031 4.373 4.340 0.003 0.000 0.209 350 Q C 0.656 176.682 176.000 0.042 0.000 0.906 350 Q CA 0.119 55.956 55.803 0.057 0.000 0.927 350 Q CB 0.443 29.208 28.738 0.046 0.000 1.069 350 Q HN 0.437 nan 8.270 nan 0.000 0.523 351 E N 1.975 122.178 120.200 0.006 0.000 2.392 351 E HA -0.009 4.343 4.350 0.003 0.000 0.264 351 E C -1.602 175.020 176.600 0.035 0.000 1.024 351 E CA -1.306 55.101 56.400 0.012 0.000 0.903 351 E CB 0.779 30.438 29.700 -0.068 0.000 0.963 351 E HN 0.052 nan 8.360 nan 0.000 0.432 352 P HA -0.087 nan 4.420 nan 0.000 0.218 352 P C 0.442 177.867 177.300 0.209 0.000 1.149 352 P CA 0.846 64.026 63.100 0.134 0.000 0.817 352 P CB 0.334 32.101 31.700 0.111 0.000 0.785 353 V N -0.234 119.762 119.914 0.137 0.000 2.370 353 V HA 0.529 4.651 4.120 0.003 0.000 0.283 353 V C 0.306 176.361 176.094 -0.065 0.000 1.023 353 V CA -0.018 62.370 62.300 0.147 0.000 0.857 353 V CB 1.167 33.109 31.823 0.198 0.000 0.985 353 V HN 0.112 nan 8.190 nan 0.000 0.443 354 T N 2.698 117.111 114.554 -0.235 0.000 2.661 354 T HA 0.263 4.615 4.350 0.003 0.000 0.305 354 T C -0.977 173.631 174.700 -0.153 0.000 1.441 354 T CA -0.643 61.306 62.100 -0.253 0.000 0.999 354 T CB 1.632 70.326 68.868 -0.289 0.000 1.650 354 T HN 0.559 nan 8.240 nan 0.000 0.489 355 N N 1.373 120.109 118.700 0.060 0.000 2.549 355 N HA 0.086 4.828 4.740 0.003 0.000 0.267 355 N C 1.096 176.451 175.510 -0.259 0.000 1.182 355 N CA 0.335 53.476 53.050 0.151 0.000 1.019 355 N CB -0.284 38.386 38.487 0.306 0.000 1.380 355 N HN 0.506 nan 8.380 nan 0.000 0.505 356 H N 1.596 120.306 119.070 -0.600 0.000 2.421 356 H HA -0.175 4.383 4.556 0.004 0.000 0.298 356 H C 1.109 176.096 175.328 -0.568 0.000 1.087 356 H CA 1.097 56.661 56.048 -0.807 0.000 1.330 356 H CB 0.006 28.928 29.762 -1.400 0.000 1.388 356 H HN 0.666 nan 8.280 nan 0.000 0.526 357 Y N 1.424 121.479 120.300 -0.408 0.000 2.097 357 Y HA -0.236 4.316 4.550 0.003 0.000 0.282 357 Y C 2.687 178.482 175.900 -0.176 0.000 1.152 357 Y CA 1.780 59.777 58.100 -0.173 0.000 1.136 357 Y CB -0.351 38.144 38.460 0.059 0.000 0.975 357 Y HN 0.134 nan 8.280 nan 0.000 0.498 358 A N 0.868 123.720 122.820 0.053 0.000 1.877 358 A HA -0.223 4.099 4.320 0.003 0.000 0.216 358 A C 2.390 179.770 177.584 -0.340 0.000 1.186 358 A CA 1.849 53.900 52.037 0.024 0.000 0.620 358 A CB -0.936 18.304 19.000 0.399 0.000 0.822 358 A HN 0.593 nan 8.150 nan 0.000 0.443 359 R N -0.263 119.719 120.500 -0.863 0.000 2.080 359 R HA -0.144 4.198 4.340 0.003 0.000 0.236 359 R C 1.984 178.059 176.300 -0.374 0.000 1.137 359 R CA 2.091 57.605 56.100 -0.978 0.000 0.943 359 R CB -0.447 29.414 30.300 -0.731 0.000 0.846 359 R HN 0.535 nan 8.270 nan 0.000 0.431 360 I N 0.482 120.864 120.570 -0.314 0.000 2.226 360 I HA -0.284 3.888 4.170 0.003 0.000 0.245 360 I C 2.319 178.348 176.117 -0.148 0.000 1.100 360 I CA 1.237 62.419 61.300 -0.196 0.000 1.374 360 I CB -0.162 37.667 38.000 -0.284 0.000 1.057 360 I HN 0.240 nan 8.210 nan 0.000 0.413 361 I N -0.070 120.297 120.570 -0.338 0.000 2.179 361 I HA -0.323 3.849 4.170 0.003 0.000 0.242 361 I C 2.495 178.521 176.117 -0.151 0.000 1.088 361 I CA 1.616 62.714 61.300 -0.337 0.000 1.357 361 I CB -0.571 37.142 38.000 -0.477 0.000 1.051 361 I HN 0.221 nan 8.210 nan 0.000 0.409 362 H N 0.391 119.393 119.070 -0.113 0.000 2.352 362 H HA -0.137 4.421 4.556 0.003 0.000 0.299 362 H C 2.261 177.561 175.328 -0.048 0.000 1.097 362 H CA 1.665 57.696 56.048 -0.028 0.000 1.311 362 H CB -0.156 29.636 29.762 0.050 0.000 1.377 362 H HN 0.360 nan 8.280 nan 0.000 0.504 363 A N -0.131 122.695 122.820 0.010 0.000 2.015 363 A HA -0.167 4.155 4.320 0.003 0.000 0.219 363 A C 1.258 178.685 177.584 -0.262 0.000 1.163 363 A CA 1.602 53.559 52.037 -0.134 0.000 0.646 363 A CB -0.357 18.509 19.000 -0.224 0.000 0.806 363 A HN 0.522 nan 8.150 nan 0.000 0.448 364 H N -1.925 117.098 119.070 -0.077 0.000 2.551 364 H HA 0.307 4.865 4.556 0.003 0.000 0.271 364 H C 0.113 175.422 175.328 -0.031 0.000 0.984 364 H CA -0.111 55.899 56.048 -0.063 0.000 1.164 364 H CB 0.202 29.901 29.762 -0.104 0.000 1.437 364 H HN 0.255 nan 8.280 nan 0.000 0.550 365 M N 0.316 119.941 119.600 0.040 0.000 2.188 365 M HA 0.270 4.753 4.480 0.003 0.000 0.357 365 M C 1.367 177.677 176.300 0.016 0.000 1.204 365 M CA -0.313 54.997 55.300 0.018 0.000 1.095 365 M CB 1.272 33.857 32.600 -0.026 0.000 1.604 365 M HN 0.264 nan 8.290 nan 0.000 0.464 366 A N 2.972 125.801 122.820 0.015 0.000 1.908 366 A HA -0.178 4.144 4.320 0.003 0.000 0.218 366 A C 1.205 178.799 177.584 0.016 0.000 1.181 366 A CA 2.274 54.319 52.037 0.013 0.000 0.627 366 A CB -0.606 18.401 19.000 0.010 0.000 0.818 366 A HN 0.854 nan 8.150 nan 0.000 0.445 367 D N -2.640 117.773 120.400 0.022 0.000 2.340 367 D HA 0.308 4.951 4.640 0.003 0.000 0.217 367 D C 1.137 177.476 176.300 0.066 0.000 1.081 367 D CA 0.817 54.839 54.000 0.036 0.000 0.842 367 D CB -0.585 40.236 40.800 0.034 0.000 0.934 367 D HN 0.771 nan 8.370 nan 0.000 0.511 368 G N 0.147 108.989 108.800 0.070 0.000 2.189 368 G HA2 -0.348 3.614 3.960 0.003 0.000 0.267 368 G HA3 -0.348 3.614 3.960 0.003 0.000 0.267 368 G C 0.204 175.254 174.900 0.251 0.000 0.975 368 G CA 0.574 45.752 45.100 0.131 0.000 0.644 368 G HN 0.504 nan 8.290 nan 0.000 0.537 369 K N 0.294 120.783 120.400 0.149 0.000 2.118 369 K HA 0.817 5.139 4.320 0.003 0.000 0.254 369 K C 0.203 176.743 176.600 -0.101 0.000 0.961 369 K CA 0.079 56.455 56.287 0.147 0.000 0.876 369 K CB 1.946 34.507 32.500 0.102 0.000 1.077 369 K HN 0.808 nan 8.250 nan 0.000 0.440 370 A N 1.337 124.009 122.820 -0.245 0.000 2.586 370 A HA 0.430 4.752 4.320 0.003 0.000 0.290 370 A C -2.079 175.387 177.584 -0.197 0.000 1.086 370 A CA -0.651 51.167 52.037 -0.365 0.000 0.665 370 A CB 0.745 19.272 19.000 -0.789 0.000 1.279 370 A HN 0.621 nan 8.150 nan 0.000 0.423 371 Y N 1.120 121.360 120.300 -0.100 0.000 2.836 371 Y HA 0.429 4.981 4.550 0.003 0.000 0.359 371 Y C 1.390 177.298 175.900 0.012 0.000 1.060 371 Y CA -0.156 57.923 58.100 -0.035 0.000 1.161 371 Y CB 1.014 39.476 38.460 0.004 0.000 1.225 371 Y HN 0.834 nan 8.280 nan 0.000 0.621 372 G N 1.427 110.355 108.800 0.213 0.000 2.551 372 G HA2 0.032 3.994 3.960 0.003 0.000 0.216 372 G HA3 0.032 3.994 3.960 0.003 0.000 0.216 372 G C 0.025 175.255 174.900 0.549 0.000 1.137 372 G CA 0.467 45.778 45.100 0.353 0.000 0.798 372 G HN 0.396 nan 8.290 nan 0.000 0.536 373 F N -4.097 116.070 119.950 0.362 0.000 2.711 373 F HA 0.759 5.287 4.527 0.002 0.000 0.313 373 F C 0.899 176.841 175.800 0.238 0.000 1.141 373 F CA -1.114 57.046 58.000 0.265 0.000 0.941 373 F CB 1.037 40.195 39.000 0.263 0.000 1.349 373 F HN -0.040 nan 8.300 nan 0.000 0.464 374 A N 0.216 123.122 122.820 0.143 0.000 1.978 374 A HA -0.011 4.311 4.320 0.003 0.000 0.220 374 A C 0.881 178.326 177.584 -0.232 0.000 1.170 374 A CA 1.526 53.450 52.037 -0.187 0.000 0.636 374 A CB -0.950 17.773 19.000 -0.461 0.000 0.810 374 A HN 0.554 nan 8.150 nan 0.000 0.448 375 F N -0.288 119.751 119.950 0.149 0.000 2.850 375 F HA 0.228 4.755 4.527 -0.001 0.000 0.306 375 F C 1.004 176.662 175.800 -0.237 0.000 1.162 375 F CA -1.255 56.802 58.000 0.096 0.000 1.327 375 F CB 0.051 39.206 39.000 0.260 0.000 0.953 375 F HN 0.122 nan 8.300 nan 0.000 0.507 376 D N 1.014 121.027 120.400 -0.645 0.000 2.351 376 D HA -0.154 4.488 4.640 0.003 0.000 0.216 376 D C 1.790 177.964 176.300 -0.210 0.000 0.968 376 D CA 1.185 54.812 54.000 -0.622 0.000 0.899 376 D CB 0.021 40.475 40.800 -0.576 0.000 0.907 376 D HN 0.404 nan 8.370 nan 0.000 0.514 377 D N -0.421 119.906 120.400 -0.121 0.000 2.312 377 D HA -0.101 4.541 4.640 0.003 0.000 0.211 377 D C 0.687 176.928 176.300 -0.099 0.000 0.964 377 D CA 0.003 53.953 54.000 -0.082 0.000 0.877 377 D CB -0.264 40.577 40.800 0.067 0.000 0.924 377 D HN -0.037 nan 8.370 nan 0.000 0.515 378 V N 1.250 121.159 119.914 -0.008 0.000 2.493 378 V HA 0.308 4.430 4.120 0.003 0.000 0.292 378 V C 1.767 177.847 176.094 -0.024 0.000 1.016 378 V CA 1.003 63.277 62.300 -0.044 0.000 1.097 378 V CB 0.136 31.986 31.823 0.044 0.000 0.947 378 V HN 0.574 nan 8.190 nan 0.000 0.479 379 G N 4.392 113.080 108.800 -0.186 0.000 2.162 379 G HA2 -0.296 3.666 3.960 0.003 0.000 0.260 379 G HA3 -0.296 3.666 3.960 0.003 0.000 0.260 379 G C 0.171 174.816 174.900 -0.425 0.000 0.976 379 G CA 0.331 45.349 45.100 -0.138 0.000 0.655 379 G HN 1.480 nan 8.290 nan 0.000 0.533 380 H N -1.722 117.215 119.070 -0.222 0.000 2.750 380 H HA -0.154 4.404 4.556 0.003 0.000 0.327 380 H C 0.843 175.951 175.328 -0.367 0.000 1.199 380 H CA 1.071 56.983 56.048 -0.227 0.000 1.149 380 H CB -1.519 28.149 29.762 -0.156 0.000 1.543 380 H HN 0.672 nan 8.280 nan 0.000 0.427 381 H N 0.068 119.197 119.070 0.099 0.000 2.592 381 H HA 0.068 4.627 4.556 0.003 0.000 0.279 381 H C 1.033 176.405 175.328 0.073 0.000 1.089 381 H CA 0.333 56.462 56.048 0.135 0.000 1.150 381 H CB 0.638 30.527 29.762 0.212 0.000 1.575 381 H HN 0.671 nan 8.280 nan 0.000 0.547 382 E N 1.409 121.577 120.200 -0.053 0.000 2.248 382 E HA 0.151 4.503 4.350 0.003 0.000 0.272 382 E C -0.245 176.255 176.600 -0.168 0.000 1.008 382 E CA -0.717 55.468 56.400 -0.358 0.000 0.856 382 E CB 1.340 30.467 29.700 -0.955 0.000 1.120 382 E HN 0.000 nan 8.360 nan 0.000 0.397 383 S N 3.545 119.162 115.700 -0.138 0.000 4.139 383 S HA 0.366 4.838 4.470 0.003 0.000 0.215 383 S C 0.142 174.828 174.600 0.143 0.000 1.390 383 S CA -0.755 57.461 58.200 0.027 0.000 0.885 383 S CB -0.753 62.459 63.200 0.020 0.000 1.560 383 S HN 0.493 nan 8.310 nan 0.000 0.449 384 L N 2.887 124.199 121.223 0.148 0.000 2.381 384 L HA 0.815 5.157 4.340 0.003 0.000 0.268 384 L C -0.776 176.212 176.870 0.197 0.000 0.997 384 L CA -0.900 54.087 54.840 0.245 0.000 0.818 384 L CB 2.024 44.282 42.059 0.331 0.000 1.310 384 L HN 0.415 nan 8.230 nan 0.000 0.416 385 V N 0.611 120.644 119.914 0.198 0.000 2.914 385 V HA 0.707 4.829 4.120 0.003 0.000 0.314 385 V C -1.122 175.057 176.094 0.142 0.000 1.084 385 V CA -0.420 61.964 62.300 0.140 0.000 0.963 385 V CB 1.704 33.572 31.823 0.075 0.000 1.025 385 V HN 0.992 nan 8.190 nan 0.000 0.432 386 H N 1.333 120.351 119.070 -0.087 0.000 3.012 386 H HA 0.707 5.266 4.556 0.005 0.000 0.367 386 H C -2.252 172.890 175.328 -0.309 0.000 1.211 386 H CA -0.243 55.602 56.048 -0.339 0.000 1.139 386 H CB 2.812 32.224 29.762 -0.583 0.000 1.838 386 H HN 0.947 nan 8.280 nan 0.000 0.550 387 D N 0.849 120.545 120.400 -1.172 0.000 2.661 387 D HA 0.311 4.953 4.640 0.003 0.000 0.228 387 D C 0.683 176.416 176.300 -0.945 0.000 1.210 387 D CA 0.058 53.430 54.000 -1.045 0.000 0.826 387 D CB 1.720 42.247 40.800 -0.456 0.000 1.542 387 D HN 0.684 nan 8.370 nan 0.000 0.447 388 G N 0.898 109.348 108.800 -0.584 0.000 2.572 388 G HA2 0.023 3.986 3.960 0.003 0.000 0.216 388 G HA3 0.023 3.986 3.960 0.003 0.000 0.216 388 G C 0.414 175.233 174.900 -0.135 0.000 1.133 388 G CA 0.269 45.232 45.100 -0.228 0.000 0.791 388 G HN 0.465 nan 8.290 nan 0.000 0.538 389 D N -0.741 119.567 120.400 -0.153 0.000 2.849 389 D HA 0.244 4.886 4.640 0.003 0.000 0.314 389 D C -1.222 175.022 176.300 -0.093 0.000 1.210 389 D CA -1.488 52.460 54.000 -0.087 0.000 0.756 389 D CB 1.111 41.875 40.800 -0.059 0.000 1.222 389 D HN 0.010 nan 8.370 nan 0.000 0.521 390 P HA -0.241 nan 4.420 nan 0.000 0.211 390 P C 1.068 178.332 177.300 -0.060 0.000 1.179 390 P CA 1.422 64.464 63.100 -0.097 0.000 0.910 390 P CB 0.107 31.757 31.700 -0.084 0.000 0.785 391 R N -0.252 120.224 120.500 -0.039 0.000 3.961 391 R HA -0.160 4.182 4.340 0.003 0.000 0.457 391 R C 0.108 176.388 176.300 -0.032 0.000 0.854 391 R CA 1.792 57.873 56.100 -0.031 0.000 1.601 391 R CB -2.363 27.917 30.300 -0.033 0.000 2.259 391 R HN 0.488 nan 8.270 nan 0.000 0.486 392 G N -0.160 108.618 108.800 -0.038 0.000 2.601 392 G HA2 0.763 4.725 3.960 0.003 0.000 0.291 392 G HA3 0.763 4.725 3.960 0.003 0.000 0.291 392 G C -1.439 173.438 174.900 -0.039 0.000 1.456 392 G CA -0.161 44.917 45.100 -0.037 0.000 0.804 392 G HN 0.733 nan 8.290 nan 0.000 0.499 393 A N -0.328 122.467 122.820 -0.042 0.000 2.532 393 A HA 0.997 5.319 4.320 0.003 0.000 0.290 393 A C -0.121 177.442 177.584 -0.036 0.000 1.143 393 A CA 0.054 52.069 52.037 -0.037 0.000 0.728 393 A CB 1.723 20.694 19.000 -0.048 0.000 1.317 393 A HN 2.234 nan 8.150 nan 0.000 0.414 394 S N -0.571 115.116 115.700 -0.020 0.000 2.549 394 S HA 0.749 5.221 4.470 0.003 0.000 0.280 394 S C -1.409 173.190 174.600 -0.001 0.000 1.109 394 S CA -0.581 57.608 58.200 -0.018 0.000 0.905 394 S CB 1.512 64.704 63.200 -0.012 0.000 1.081 394 S HN 1.810 nan 8.310 nan 0.000 0.477 395 L N 1.626 122.837 121.223 -0.020 0.000 2.439 395 L HA 0.717 5.059 4.340 0.003 0.000 0.270 395 L C -1.056 175.778 176.870 -0.060 0.000 0.972 395 L CA 0.149 54.980 54.840 -0.016 0.000 0.836 395 L CB 1.961 43.988 42.059 -0.053 0.000 1.255 395 L HN 0.908 nan 8.230 nan 0.000 0.404 396 T N 5.946 120.480 114.554 -0.033 0.000 2.770 396 T HA 0.522 4.874 4.350 0.003 0.000 0.283 396 T C -0.552 174.084 174.700 -0.106 0.000 0.988 396 T CA -0.372 61.688 62.100 -0.065 0.000 0.957 396 T CB 1.018 69.869 68.868 -0.028 0.000 0.930 396 T HN 0.288 nan 8.240 nan 0.000 0.443 397 L N 4.642 125.751 121.223 -0.190 0.000 2.325 397 L HA 0.312 4.655 4.340 0.003 0.000 0.284 397 L C 0.552 177.389 176.870 -0.054 0.000 1.089 397 L CA 0.035 54.745 54.840 -0.218 0.000 0.836 397 L CB -0.099 41.812 42.059 -0.247 0.000 1.184 397 L HN 0.565 nan 8.230 nan 0.000 0.444 398 D N 5.375 125.736 120.400 -0.065 0.000 2.340 398 D HA 0.382 5.025 4.640 0.003 0.000 0.251 398 D C -2.203 174.030 176.300 -0.112 0.000 1.080 398 D CA -1.299 52.650 54.000 -0.084 0.000 0.971 398 D CB 0.983 41.710 40.800 -0.120 0.000 1.137 398 D HN 0.252 nan 8.370 nan 0.000 0.475 399 P HA 0.131 nan 4.420 nan 0.000 0.274 399 P C -0.310 176.926 177.300 -0.106 0.000 1.237 399 P CA -0.309 62.810 63.100 0.031 0.000 0.793 399 P CB 0.354 32.086 31.700 0.054 0.000 0.977 400 F N 0.932 120.775 119.950 -0.179 0.000 2.669 400 F HA 0.198 4.727 4.527 0.004 0.000 0.353 400 F C 1.059 176.867 175.800 0.014 0.000 1.192 400 F CA 0.223 58.054 58.000 -0.283 0.000 1.317 400 F CB -0.846 37.988 39.000 -0.278 0.000 1.652 400 F HN 0.205 nan 8.300 nan 0.000 0.608 401 D N 0.000 120.495 120.400 0.158 0.000 6.856 401 D HA 0.000 4.642 4.640 0.003 0.000 0.175 401 D CA 0.000 54.111 54.000 0.184 0.000 0.868 401 D CB 0.000 40.865 40.800 0.108 0.000 0.688 401 D HN 0.000 nan 8.370 nan 0.000 0.683