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 3bfc_1_B DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.108 176.094 0.023 0.000 1.182 26 V CA 0.000 62.310 62.300 0.017 0.000 1.235 26 V CB 0.000 31.833 31.823 0.017 0.000 1.184 27 Q N 0.757 120.570 119.800 0.021 0.000 2.137 27 Q HA -0.123 4.216 4.340 -0.001 0.000 0.198 27 Q C 2.088 178.101 176.000 0.023 0.000 0.960 27 Q CA 2.296 58.114 55.803 0.025 0.000 0.847 27 Q CB -0.139 28.611 28.738 0.021 0.000 0.915 27 Q HN 0.826 nan 8.270 nan 0.000 0.448 28 Q N 0.088 119.897 119.800 0.015 0.000 2.084 28 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 28 Q C 2.109 178.111 176.000 0.004 0.000 0.978 28 Q CA 1.252 57.060 55.803 0.009 0.000 0.844 28 Q CB -0.598 28.143 28.738 0.005 0.000 0.898 28 Q HN 0.132 nan 8.270 nan 0.000 0.426 29 V N 0.719 120.637 119.914 0.006 0.000 2.295 29 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 29 V C 2.301 178.394 176.094 -0.002 0.000 1.049 29 V CA 1.802 64.101 62.300 -0.003 0.000 1.024 29 V CB -0.523 31.304 31.823 0.006 0.000 0.648 29 V HN 0.390 nan 8.190 nan 0.000 0.447 30 Q N 0.593 120.413 119.800 0.032 0.000 2.020 30 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 30 Q C 2.339 178.373 176.000 0.056 0.000 0.982 30 Q CA 2.188 58.036 55.803 0.074 0.000 0.838 30 Q CB -0.525 28.274 28.738 0.102 0.000 0.899 30 Q HN 0.856 nan 8.270 nan 0.000 0.423 31 K N 0.486 120.909 120.400 0.039 0.000 2.147 31 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 31 K C 1.929 178.528 176.600 -0.002 0.000 1.049 31 K CA 1.276 57.581 56.287 0.031 0.000 0.936 31 K CB -0.160 32.354 32.500 0.024 0.000 0.722 31 K HN 0.000 nan 8.250 nan 0.000 0.446 32 K N 0.915 121.301 120.400 -0.024 0.000 2.057 32 K HA -0.002 4.318 4.320 -0.001 0.000 0.206 32 K C 2.187 178.724 176.600 -0.104 0.000 1.050 32 K CA 1.249 57.505 56.287 -0.051 0.000 0.935 32 K CB -0.164 32.307 32.500 -0.048 0.000 0.715 32 K HN 0.127 nan 8.250 nan 0.000 0.439 33 L N 0.466 121.590 121.223 -0.166 0.000 2.027 33 L HA -0.165 4.175 4.340 -0.001 0.000 0.206 33 L C 2.620 179.254 176.870 -0.394 0.000 1.074 33 L CA 1.090 55.711 54.840 -0.365 0.000 0.745 33 L CB -0.632 41.071 42.059 -0.592 0.000 0.898 33 L HN 0.203 nan 8.230 nan 0.000 0.433 34 A N 0.272 122.976 122.820 -0.193 0.000 1.883 34 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 34 A C 2.548 180.138 177.584 0.011 0.000 1.186 34 A CA 2.028 54.086 52.037 0.035 0.000 0.624 34 A CB -0.860 18.236 19.000 0.160 0.000 0.822 34 A HN 0.417 nan 8.150 nan 0.000 0.444 35 A N -0.532 122.280 122.820 -0.013 0.000 1.908 35 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 35 A C 2.156 179.727 177.584 -0.022 0.000 1.181 35 A CA 1.929 53.962 52.037 -0.007 0.000 0.627 35 A CB -0.696 18.295 19.000 -0.014 0.000 0.818 35 A HN 0.877 nan 8.150 nan 0.000 0.445 36 L N 0.112 121.295 121.223 -0.066 0.000 2.083 36 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 36 L C 2.206 179.049 176.870 -0.045 0.000 1.083 36 L CA 2.740 57.532 54.840 -0.081 0.000 0.752 36 L CB -0.709 41.269 42.059 -0.135 0.000 0.899 36 L HN 0.621 nan 8.230 nan 0.000 0.433 37 E N -0.548 119.642 120.200 -0.016 0.000 2.051 37 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 37 E C 2.182 178.865 176.600 0.137 0.000 0.991 37 E CA 1.241 57.708 56.400 0.112 0.000 0.799 37 E CB -0.062 29.756 29.700 0.197 0.000 0.748 37 E HN 0.505 nan 8.360 nan 0.000 0.449 38 K N 0.145 120.603 120.400 0.097 0.000 2.032 38 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 38 K C 2.363 179.008 176.600 0.075 0.000 1.048 38 K CA 1.829 58.169 56.287 0.087 0.000 0.927 38 K CB -0.124 32.414 32.500 0.064 0.000 0.712 38 K HN 0.230 nan 8.250 nan 0.000 0.441 39 Q N 0.021 119.849 119.800 0.047 0.000 2.234 39 Q HA -0.137 4.202 4.340 -0.001 0.000 0.206 39 Q C 2.093 178.123 176.000 0.050 0.000 0.980 39 Q CA 1.814 57.636 55.803 0.032 0.000 0.869 39 Q CB -0.002 28.736 28.738 0.000 0.000 0.912 39 Q HN 0.353 nan 8.270 nan 0.000 0.436 40 S N -1.609 114.138 115.700 0.078 0.000 2.470 40 S HA 0.096 4.565 4.470 -0.001 0.000 0.225 40 S C 1.651 176.413 174.600 0.270 0.000 1.006 40 S CA 0.570 58.857 58.200 0.145 0.000 0.934 40 S CB 0.275 63.528 63.200 0.089 0.000 0.778 40 S HN 0.518 nan 8.310 nan 0.000 0.517 41 G N 0.431 109.360 108.800 0.215 0.000 2.184 41 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.264 41 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.264 41 G C 0.444 175.451 174.900 0.178 0.000 0.975 41 G CA 0.251 45.453 45.100 0.170 0.000 0.642 41 G HN 1.133 nan 8.290 nan 0.000 0.536 42 G N -1.051 107.930 108.800 0.302 0.000 2.971 42 G HA2 0.675 4.634 3.960 -0.001 0.000 0.235 42 G HA3 0.675 4.634 3.960 -0.001 0.000 0.235 42 G C -0.362 174.619 174.900 0.136 0.000 1.351 42 G CA -0.301 44.822 45.100 0.038 0.000 1.039 42 G HN 0.544 nan 8.290 nan 0.000 0.563 43 R N -0.469 120.012 120.500 -0.032 0.000 2.310 43 R HA 0.541 4.880 4.340 -0.001 0.000 0.324 43 R C -1.493 175.096 176.300 0.481 0.000 0.955 43 R CA -0.606 55.612 56.100 0.197 0.000 0.830 43 R CB 1.102 31.433 30.300 0.051 0.000 1.154 43 R HN 0.325 nan 8.270 nan 0.000 0.458 44 L N 3.565 125.154 121.223 0.609 0.000 2.307 44 L HA 0.683 5.023 4.340 -0.001 0.000 0.284 44 L C -0.576 176.621 176.870 0.546 0.000 1.023 44 L CA -0.008 55.196 54.840 0.606 0.000 0.810 44 L CB 1.971 44.272 42.059 0.403 0.000 1.231 44 L HN 0.729 nan 8.230 nan 0.000 0.423 45 G N 4.524 113.423 108.800 0.165 0.000 2.544 45 G HA2 0.632 4.591 3.960 -0.001 0.000 0.313 45 G HA3 0.632 4.591 3.960 -0.001 0.000 0.313 45 G C -1.800 173.032 174.900 -0.114 0.000 1.316 45 G CA -0.391 44.659 45.100 -0.083 0.000 0.944 45 G HN 0.529 nan 8.290 nan 0.000 0.489 46 V N 0.794 120.724 119.914 0.028 0.000 2.760 46 V HA 0.855 4.974 4.120 -0.001 0.000 0.309 46 V C -0.145 175.932 176.094 -0.029 0.000 1.077 46 V CA -0.792 61.486 62.300 -0.036 0.000 0.910 46 V CB 1.834 33.660 31.823 0.005 0.000 1.008 46 V HN 1.242 nan 8.190 nan 0.000 0.424 47 A N 4.532 127.296 122.820 -0.092 0.000 2.414 47 A HA 0.832 5.152 4.320 -0.001 0.000 0.286 47 A C -1.532 176.005 177.584 -0.078 0.000 1.073 47 A CA -0.375 51.619 52.037 -0.071 0.000 0.727 47 A CB 1.296 20.240 19.000 -0.093 0.000 1.215 47 A HN 0.935 nan 8.150 nan 0.000 0.430 48 L N 3.550 124.742 121.223 -0.051 0.000 2.333 48 L HA 0.785 5.124 4.340 -0.001 0.000 0.280 48 L C -1.192 175.646 176.870 -0.054 0.000 1.004 48 L CA -0.337 54.469 54.840 -0.057 0.000 0.820 48 L CB 1.134 43.169 42.059 -0.039 0.000 1.247 48 L HN 0.587 nan 8.230 nan 0.000 0.416 49 I N 4.789 125.316 120.570 -0.072 0.000 2.382 49 I HA 0.342 4.512 4.170 -0.001 0.000 0.286 49 I C -0.541 175.524 176.117 -0.086 0.000 1.002 49 I CA -0.605 60.653 61.300 -0.070 0.000 1.135 49 I CB 1.549 39.505 38.000 -0.073 0.000 1.288 49 I HN 0.592 nan 8.210 nan 0.000 0.448 50 N N 4.390 123.047 118.700 -0.073 0.000 2.462 50 N HA 0.084 4.824 4.740 -0.001 0.000 0.242 50 N C 1.012 176.473 175.510 -0.081 0.000 1.010 50 N CA -0.259 52.740 53.050 -0.084 0.000 0.939 50 N CB 1.192 39.642 38.487 -0.063 0.000 1.127 50 N HN 0.683 nan 8.380 nan 0.000 0.509 51 T N 0.475 114.968 114.554 -0.102 0.000 3.163 51 T HA 0.024 4.374 4.350 -0.001 0.000 0.260 51 T C 1.538 176.200 174.700 -0.064 0.000 1.156 51 T CA 0.676 62.726 62.100 -0.082 0.000 1.072 51 T CB -0.062 68.748 68.868 -0.097 0.000 0.937 51 T HN 0.377 nan 8.240 nan 0.000 0.528 52 A N 2.646 125.427 122.820 -0.066 0.000 1.969 52 A HA 0.038 4.358 4.320 -0.001 0.000 0.218 52 A C 1.866 179.429 177.584 -0.036 0.000 1.169 52 A CA 1.433 53.441 52.037 -0.050 0.000 0.635 52 A CB -0.211 18.757 19.000 -0.053 0.000 0.810 52 A HN 0.740 nan 8.150 nan 0.000 0.445 53 D N -4.553 115.825 120.400 -0.036 0.000 2.530 53 D HA 0.058 4.698 4.640 -0.001 0.000 0.253 53 D C 0.060 176.344 176.300 -0.027 0.000 1.338 53 D CA 0.102 54.086 54.000 -0.027 0.000 0.806 53 D CB -0.808 39.979 40.800 -0.022 0.000 1.160 53 D HN 0.131 nan 8.370 nan 0.000 0.514 54 N N 0.272 118.952 118.700 -0.034 0.000 2.800 54 N HA -0.165 4.575 4.740 -0.001 0.000 0.250 54 N C -0.252 175.241 175.510 -0.028 0.000 1.078 54 N CA 1.195 54.225 53.050 -0.033 0.000 0.804 54 N CB -1.878 36.593 38.487 -0.027 0.000 1.135 54 N HN 0.631 nan 8.380 nan 0.000 0.565 55 S N -0.183 115.501 115.700 -0.027 0.000 2.584 55 S HA 0.420 4.889 4.470 -0.001 0.000 0.270 55 S C 0.251 174.838 174.600 -0.023 0.000 1.346 55 S CA -0.200 57.987 58.200 -0.020 0.000 1.018 55 S CB 1.711 64.901 63.200 -0.017 0.000 0.899 55 S HN 0.239 nan 8.310 nan 0.000 0.542 56 Q N 0.081 119.872 119.800 -0.015 0.000 2.421 56 Q HA 0.730 5.070 4.340 -0.001 0.000 0.280 56 Q C -1.193 174.805 176.000 -0.003 0.000 1.085 56 Q CA -1.010 54.784 55.803 -0.014 0.000 0.807 56 Q CB 2.246 30.977 28.738 -0.012 0.000 1.405 56 Q HN 0.548 nan 8.270 nan 0.000 0.419 60 Y N 2.261 122.572 120.300 0.017 0.000 2.274 60 Y HA 0.380 4.929 4.550 -0.001 0.000 0.323 60 Y C 0.264 176.212 175.900 0.081 0.000 1.171 60 Y CA -0.606 57.520 58.100 0.043 0.000 1.163 60 Y CB 1.148 39.630 38.460 0.037 0.000 1.183 60 Y HN 0.623 nan 8.280 nan 0.000 0.424 61 R N 2.616 123.011 120.500 -0.175 0.000 3.741 61 R HA -0.290 4.050 4.340 -0.001 0.000 0.292 61 R C 1.117 177.508 176.300 0.151 0.000 1.176 61 R CA 0.779 56.882 56.100 0.004 0.000 0.794 61 R CB -1.495 28.888 30.300 0.139 0.000 1.213 61 R HN 0.683 nan 8.270 nan 0.000 0.494 62 A N 0.404 123.273 122.820 0.082 0.000 2.076 62 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 62 A C 1.465 179.106 177.584 0.095 0.000 1.160 62 A CA 1.625 53.706 52.037 0.073 0.000 0.653 62 A CB -0.007 19.014 19.000 0.034 0.000 0.801 62 A HN 0.332 nan 8.150 nan 0.000 0.455 63 D N -0.353 120.101 120.400 0.091 0.000 2.369 63 D HA 0.088 4.728 4.640 -0.001 0.000 0.211 63 D C 0.165 176.531 176.300 0.111 0.000 1.077 63 D CA 0.039 54.090 54.000 0.084 0.000 0.842 63 D CB 0.198 41.024 40.800 0.042 0.000 0.947 63 D HN 0.590 nan 8.370 nan 0.000 0.509 64 E N 0.972 121.277 120.200 0.174 0.000 2.373 64 E HA 0.269 4.618 4.350 -0.001 0.000 0.263 64 E C 0.247 176.980 176.600 0.223 0.000 1.073 64 E CA -0.265 56.212 56.400 0.128 0.000 0.894 64 E CB 1.493 31.233 29.700 0.066 0.000 1.008 64 E HN -0.117 nan 8.360 nan 0.000 0.420 65 R N 1.369 121.880 120.500 0.018 0.000 2.404 65 R HA 0.432 4.772 4.340 -0.001 0.000 0.291 65 R C -0.901 175.347 176.300 -0.087 0.000 1.025 65 R CA -0.235 55.911 56.100 0.077 0.000 0.991 65 R CB 0.608 30.898 30.300 -0.017 0.000 1.053 65 R HN 0.299 nan 8.270 nan 0.000 0.479 66 F N -0.131 119.817 119.950 -0.004 0.000 2.613 66 F HA 0.450 4.977 4.527 -0.001 0.000 0.314 66 F C 0.027 175.700 175.800 -0.211 0.000 1.075 66 F CA -1.146 56.795 58.000 -0.097 0.000 0.945 66 F CB 1.506 40.458 39.000 -0.081 0.000 1.310 66 F HN 0.487 nan 8.300 nan 0.000 0.467 67 A N 2.403 125.192 122.820 -0.053 0.000 2.450 67 A HA 0.385 4.704 4.320 -0.001 0.000 0.255 67 A C 0.781 178.213 177.584 -0.255 0.000 1.096 67 A CA -0.237 51.725 52.037 -0.126 0.000 0.778 67 A CB 0.232 19.181 19.000 -0.085 0.000 1.031 67 A HN 0.949 nan 8.150 nan 0.000 0.494 68 M N 1.228 120.688 119.600 -0.234 0.000 2.349 68 M HA -0.024 4.456 4.480 -0.001 0.000 0.266 68 M C 1.081 177.286 176.300 -0.158 0.000 1.076 68 M CA 0.674 55.824 55.300 -0.250 0.000 1.126 68 M CB -0.846 31.690 32.600 -0.106 0.000 1.392 68 M HN 0.898 nan 8.290 nan 0.000 0.440 69 c N -1.002 117.534 118.600 -0.107 0.000 0.168 69 c HA -0.271 4.299 4.570 -0.001 0.000 0.017 69 c C 2.107 176.179 174.090 -0.031 0.000 0.171 69 c CA 0.669 56.960 56.329 -0.063 0.000 0.499 69 c CB -1.804 40.656 42.510 -0.085 0.000 3.212 69 c HN 0.560 nan 8.230 nan 0.000 1.118 70 S N 0.916 116.597 115.700 -0.032 0.000 2.555 70 S HA -0.067 4.402 4.470 -0.001 0.000 0.230 70 S C 1.581 176.205 174.600 0.040 0.000 0.978 70 S CA 1.538 59.740 58.200 0.003 0.000 0.934 70 S CB -0.425 62.763 63.200 -0.020 0.000 0.766 70 S HN 0.982 nan 8.310 nan 0.000 0.533 71 T N 0.476 115.063 114.554 0.054 0.000 3.035 71 T HA -0.066 4.284 4.350 -0.001 0.000 0.268 71 T C 1.833 176.635 174.700 0.170 0.000 1.109 71 T CA 1.142 63.314 62.100 0.121 0.000 1.119 71 T CB -0.512 68.475 68.868 0.198 0.000 0.900 71 T HN 0.460 nan 8.240 nan 0.000 0.503 72 S N 1.294 117.092 115.700 0.163 0.000 2.515 72 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 72 S C 1.783 176.519 174.600 0.226 0.000 0.987 72 S CA 0.193 58.554 58.200 0.268 0.000 0.936 72 S CB -0.483 62.827 63.200 0.183 0.000 0.766 72 S HN 0.597 nan 8.310 nan 0.000 0.528 73 K N 0.741 121.223 120.400 0.137 0.000 2.362 73 K HA 0.073 4.392 4.320 -0.001 0.000 0.200 73 K C 1.719 178.369 176.600 0.084 0.000 1.046 73 K CA 0.864 57.205 56.287 0.091 0.000 0.952 73 K CB -0.263 32.268 32.500 0.051 0.000 0.753 73 K HN 0.281 nan 8.250 nan 0.000 0.466 74 V N 1.044 121.027 119.914 0.116 0.000 2.283 74 V HA -0.225 3.894 4.120 -0.001 0.000 0.243 74 V C 2.204 178.370 176.094 0.120 0.000 1.039 74 V CA 1.532 63.901 62.300 0.114 0.000 1.016 74 V CB -0.278 31.621 31.823 0.127 0.000 0.650 74 V HN 0.303 nan 8.190 nan 0.000 0.449 75 M N 0.247 119.930 119.600 0.137 0.000 2.202 75 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 75 M C 1.952 178.307 176.300 0.091 0.000 1.063 75 M CA 2.057 57.421 55.300 0.107 0.000 1.097 75 M CB -0.747 31.772 32.600 -0.135 0.000 1.382 75 M HN 0.376 nan 8.290 nan 0.000 0.413 76 T N -0.025 114.584 114.554 0.091 0.000 2.812 76 T HA 0.052 4.401 4.350 -0.001 0.000 0.264 76 T C 1.775 176.452 174.700 -0.038 0.000 1.042 76 T CA 1.360 63.483 62.100 0.038 0.000 1.140 76 T CB -0.508 68.403 68.868 0.072 0.000 0.870 76 T HN 0.532 nan 8.240 nan 0.000 0.445 77 A N 1.226 124.036 122.820 -0.017 0.000 1.968 77 A HA 0.327 4.647 4.320 -0.001 0.000 0.217 77 A C 2.554 180.134 177.584 -0.006 0.000 1.169 77 A CA 1.483 53.503 52.037 -0.029 0.000 0.638 77 A CB -0.832 18.141 19.000 -0.045 0.000 0.812 77 A HN 0.477 nan 8.150 nan 0.000 0.446 78 A N -0.006 122.797 122.820 -0.029 0.000 1.930 78 A HA 0.224 4.543 4.320 -0.001 0.000 0.217 78 A C 2.459 179.714 177.584 -0.547 0.000 1.175 78 A CA 1.745 53.733 52.037 -0.082 0.000 0.627 78 A CB -0.904 18.180 19.000 0.140 0.000 0.815 78 A HN 0.978 nan 8.150 nan 0.000 0.443 79 A N -0.430 121.862 122.820 -0.880 0.000 1.940 79 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 79 A C 2.215 179.518 177.584 -0.468 0.000 1.176 79 A CA 1.898 53.234 52.037 -1.168 0.000 0.631 79 A CB -0.868 17.751 19.000 -0.635 0.000 0.814 79 A HN 0.385 nan 8.150 nan 0.000 0.446 80 V N -0.066 119.714 119.914 -0.223 0.000 2.358 80 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 80 V C 2.539 178.614 176.094 -0.033 0.000 1.047 80 V CA 1.795 64.058 62.300 -0.062 0.000 1.035 80 V CB -0.752 31.055 31.823 -0.027 0.000 0.658 80 V HN 0.567 nan 8.190 nan 0.000 0.452 81 L N 0.089 121.300 121.223 -0.021 0.000 2.042 81 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 81 L C 2.637 179.510 176.870 0.004 0.000 1.076 81 L CA 1.802 56.660 54.840 0.030 0.000 0.749 81 L CB -0.593 41.507 42.059 0.069 0.000 0.893 81 L HN 0.321 nan 8.230 nan 0.000 0.432 82 K N 0.511 120.873 120.400 -0.063 0.000 2.032 82 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 82 K C 2.031 178.665 176.600 0.056 0.000 1.048 82 K CA 1.682 57.975 56.287 0.011 0.000 0.927 82 K CB -0.312 32.184 32.500 -0.007 0.000 0.712 82 K HN 0.303 nan 8.250 nan 0.000 0.441 83 Q N 0.075 119.903 119.800 0.047 0.000 2.112 83 Q HA -0.162 4.178 4.340 -0.001 0.000 0.206 83 Q C 2.019 178.137 176.000 0.198 0.000 0.987 83 Q CA 1.996 57.889 55.803 0.150 0.000 0.858 83 Q CB -0.325 28.478 28.738 0.107 0.000 0.905 83 Q HN 0.605 nan 8.270 nan 0.000 0.420 84 S N 0.375 116.142 115.700 0.112 0.000 2.469 84 S HA -0.158 4.311 4.470 -0.001 0.000 0.238 84 S C 1.462 176.103 174.600 0.068 0.000 0.998 84 S CA 1.020 59.276 58.200 0.093 0.000 0.957 84 S CB -0.124 63.109 63.200 0.055 0.000 0.764 84 S HN 0.349 nan 8.310 nan 0.000 0.514 85 E N 0.513 120.750 120.200 0.061 0.000 2.208 85 E HA -0.036 4.314 4.350 -0.001 0.000 0.193 85 E C 1.583 178.187 176.600 0.005 0.000 0.988 85 E CA 1.416 57.835 56.400 0.033 0.000 0.828 85 E CB -0.058 29.666 29.700 0.041 0.000 0.763 85 E HN 0.634 nan 8.360 nan 0.000 0.478 86 T N -0.936 113.618 114.554 -0.000 0.000 3.071 86 T HA 0.033 4.383 4.350 -0.001 0.000 0.239 86 T C -0.027 174.510 174.700 -0.272 0.000 0.997 86 T CA 0.223 62.231 62.100 -0.154 0.000 1.134 86 T CB 0.064 68.787 68.868 -0.242 0.000 0.928 86 T HN 0.093 nan 8.240 nan 0.000 0.453 87 H N 2.587 121.672 119.070 0.025 0.000 2.820 87 H HA 0.310 4.866 4.556 -0.001 0.000 0.278 87 H C -0.481 174.859 175.328 0.021 0.000 1.142 87 H CA -0.809 55.255 56.048 0.026 0.000 1.346 87 H CB -0.105 29.680 29.762 0.037 0.000 1.438 87 H HN 0.175 nan 8.280 nan 0.000 0.473 88 D N 2.637 123.078 120.400 0.068 0.000 2.488 88 D HA 0.061 4.701 4.640 -0.001 0.000 0.238 88 D C 1.419 177.753 176.300 0.057 0.000 1.138 88 D CA 1.230 55.258 54.000 0.047 0.000 0.873 88 D CB 0.835 41.648 40.800 0.021 0.000 1.183 88 D HN 0.962 nan 8.370 nan 0.000 0.458 89 G N 2.413 111.237 108.800 0.041 0.000 2.187 89 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.261 89 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.261 89 G C 0.947 175.868 174.900 0.035 0.000 1.000 89 G CA 0.440 45.560 45.100 0.033 0.000 0.718 89 G HN 0.649 nan 8.290 nan 0.000 0.519 90 I N -0.362 120.239 120.570 0.052 0.000 2.493 90 I HA -0.004 4.165 4.170 -0.001 0.000 0.254 90 I C 2.505 178.614 176.117 -0.015 0.000 1.160 90 I CA 0.914 62.234 61.300 0.034 0.000 1.445 90 I CB -0.033 38.008 38.000 0.068 0.000 1.086 90 I HN 0.364 nan 8.210 nan 0.000 0.433 91 L N 0.149 121.375 121.223 0.005 0.000 2.353 91 L HA -0.198 4.142 4.340 -0.001 0.000 0.220 91 L C 1.694 178.561 176.870 -0.005 0.000 1.133 91 L CA 0.875 55.718 54.840 0.005 0.000 0.798 91 L CB -0.344 41.744 42.059 0.047 0.000 0.922 91 L HN 0.305 nan 8.230 nan 0.000 0.445 92 Q N -0.789 119.009 119.800 -0.003 0.000 2.280 92 Q HA 0.076 4.415 4.340 -0.001 0.000 0.201 92 Q C 0.340 176.330 176.000 -0.016 0.000 0.890 92 Q CA 0.061 55.863 55.803 -0.003 0.000 0.947 92 Q CB 0.250 28.993 28.738 0.009 0.000 1.081 92 Q HN 0.320 nan 8.270 nan 0.000 0.502 93 Q N 1.020 120.798 119.800 -0.036 0.000 2.332 93 Q HA 0.083 4.423 4.340 -0.001 0.000 0.263 93 Q C -0.639 175.331 176.000 -0.051 0.000 0.979 93 Q CA 0.250 56.030 55.803 -0.038 0.000 0.885 93 Q CB 0.628 29.335 28.738 -0.051 0.000 1.218 93 Q HN 0.035 nan 8.270 nan 0.000 0.405 94 K N 3.504 123.888 120.400 -0.027 0.000 2.098 94 K HA 0.468 4.788 4.320 -0.001 0.000 0.261 94 K C -0.512 176.073 176.600 -0.024 0.000 0.987 94 K CA -0.240 56.031 56.287 -0.027 0.000 0.916 94 K CB 1.200 33.696 32.500 -0.006 0.000 1.039 94 K HN 0.593 nan 8.250 nan 0.000 0.455 95 M N 1.623 121.204 119.600 -0.033 0.000 2.326 95 M HA 0.150 4.629 4.480 -0.001 0.000 0.292 95 M C -0.425 175.864 176.300 -0.017 0.000 1.081 95 M CA -0.885 54.401 55.300 -0.023 0.000 0.919 95 M CB 2.349 34.926 32.600 -0.037 0.000 1.634 95 M HN 0.679 nan 8.290 nan 0.000 0.451 96 T N 0.824 115.376 114.554 -0.002 0.000 2.907 96 T HA 0.490 4.840 4.350 -0.001 0.000 0.298 96 T C -0.098 174.604 174.700 0.003 0.000 1.017 96 T CA -0.621 61.483 62.100 0.007 0.000 1.118 96 T CB 0.664 69.538 68.868 0.011 0.000 0.948 96 T HN 0.411 nan 8.240 nan 0.000 0.531 97 I N 2.952 123.532 120.570 0.016 0.000 2.330 97 I HA 0.404 4.573 4.170 -0.001 0.000 0.289 97 I C 0.439 176.568 176.117 0.020 0.000 1.001 97 I CA -0.665 60.644 61.300 0.014 0.000 1.193 97 I CB 0.919 38.940 38.000 0.036 0.000 1.345 97 I HN 0.740 nan 8.210 nan 0.000 0.461 98 K N 4.644 125.050 120.400 0.010 0.000 2.267 98 K HA 0.346 4.665 4.320 -0.001 0.000 0.246 98 K C 0.910 177.514 176.600 0.007 0.000 0.954 98 K CA -0.860 55.433 56.287 0.010 0.000 0.824 98 K CB 2.676 35.181 32.500 0.008 0.000 1.167 98 K HN 0.356 nan 8.250 nan 0.000 0.431 99 K N 1.478 121.882 120.400 0.006 0.000 2.089 99 K HA -0.230 4.090 4.320 -0.001 0.000 0.210 99 K C 1.525 178.129 176.600 0.006 0.000 1.048 99 K CA 2.063 58.353 56.287 0.005 0.000 0.926 99 K CB -0.178 32.324 32.500 0.004 0.000 0.714 99 K HN 0.709 nan 8.250 nan 0.000 0.448 100 A N 0.954 123.778 122.820 0.007 0.000 2.172 100 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 100 A C 1.319 178.909 177.584 0.010 0.000 1.154 100 A CA 1.551 53.593 52.037 0.009 0.000 0.701 100 A CB -0.196 18.808 19.000 0.008 0.000 0.789 100 A HN 0.427 nan 8.150 nan 0.000 0.465 101 D N -0.314 120.090 120.400 0.007 0.000 2.271 101 D HA 0.093 4.733 4.640 -0.001 0.000 0.206 101 D C 0.795 177.099 176.300 0.007 0.000 0.967 101 D CA 0.107 54.110 54.000 0.006 0.000 0.867 101 D CB -0.090 40.710 40.800 0.001 0.000 0.960 101 D HN 0.387 nan 8.370 nan 0.000 0.509 102 L N 1.182 122.409 121.223 0.006 0.000 2.503 102 L HA 0.003 4.343 4.340 -0.001 0.000 0.287 102 L C 1.505 178.390 176.870 0.025 0.000 1.252 102 L CA 0.392 55.237 54.840 0.008 0.000 0.835 102 L CB 0.329 42.390 42.059 0.004 0.000 1.099 102 L HN 0.117 nan 8.230 nan 0.000 0.516 103 T N -2.546 112.032 114.554 0.040 0.000 2.541 103 T HA 0.181 4.531 4.350 -0.001 0.000 0.222 103 T C 0.628 175.387 174.700 0.099 0.000 0.819 103 T CA -0.367 61.774 62.100 0.067 0.000 1.203 103 T CB 0.465 69.382 68.868 0.081 0.000 1.640 103 T HN 0.632 nan 8.240 nan 0.000 0.507 104 N N -0.059 118.727 118.700 0.144 0.000 2.314 104 N HA 0.068 4.808 4.740 -0.001 0.000 0.200 104 N C -0.415 175.310 175.510 0.359 0.000 1.135 104 N CA -0.390 52.775 53.050 0.191 0.000 0.835 104 N CB 0.333 38.910 38.487 0.151 0.000 0.989 104 N HN 0.775 nan 8.380 nan 0.000 0.478 105 W N 1.248 122.566 121.300 0.031 0.000 3.164 105 W HA 0.222 4.881 4.660 -0.001 0.000 0.311 105 W C -1.920 174.612 176.519 0.021 0.000 1.080 105 W CA -0.528 56.836 57.345 0.032 0.000 1.231 105 W CB 0.563 30.045 29.460 0.037 0.000 1.060 105 W HN -0.084 nan 8.180 nan 0.000 0.358 106 N N 6.171 124.623 118.700 -0.412 0.000 2.672 106 N HA 0.172 4.912 4.740 -0.001 0.000 0.295 106 N C -1.687 173.522 175.510 -0.501 0.000 1.924 106 N CA -1.100 51.723 53.050 -0.378 0.000 0.851 106 N CB 0.886 39.274 38.487 -0.165 0.000 1.281 106 N HN 0.103 nan 8.380 nan 0.000 0.494 107 P HA -0.147 nan 4.420 nan 0.000 0.221 107 P C 0.685 177.731 177.300 -0.425 0.000 1.145 107 P CA 0.976 63.693 63.100 -0.639 0.000 0.795 107 P CB 0.646 31.918 31.700 -0.714 0.000 0.775 108 V N -0.286 119.412 119.914 -0.360 0.000 2.854 108 V HA -0.071 4.049 4.120 -0.001 0.000 0.236 108 V C 2.805 178.856 176.094 -0.071 0.000 1.157 108 V CA 1.794 63.950 62.300 -0.239 0.000 1.187 108 V CB -1.425 30.227 31.823 -0.285 0.000 0.949 108 V HN 0.146 nan 8.190 nan 0.000 0.488 109 T N 0.678 115.156 114.554 -0.126 0.000 2.803 109 T HA -0.272 4.078 4.350 -0.001 0.000 0.269 109 T C 1.615 176.326 174.700 0.019 0.000 1.052 109 T CA 1.864 63.930 62.100 -0.057 0.000 1.136 109 T CB -0.544 68.266 68.868 -0.097 0.000 0.864 109 T HN 0.780 nan 8.240 nan 0.000 0.467 110 E N 1.749 121.921 120.200 -0.046 0.000 2.265 110 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 110 E C 1.831 178.419 176.600 -0.018 0.000 0.996 110 E CA 0.874 57.250 56.400 -0.040 0.000 0.832 110 E CB -0.340 29.309 29.700 -0.085 0.000 0.756 110 E HN 0.535 nan 8.360 nan 0.000 0.491 111 K N -0.546 119.860 120.400 0.010 0.000 2.426 111 K HA 0.019 4.339 4.320 -0.001 0.000 0.193 111 K C 0.297 176.819 176.600 -0.131 0.000 1.028 111 K CA 0.390 56.641 56.287 -0.060 0.000 1.047 111 K CB 0.215 32.660 32.500 -0.092 0.000 0.821 111 K HN 0.202 nan 8.250 nan 0.000 0.513 112 Y N 0.263 120.516 120.300 -0.077 0.000 2.481 112 Y HA 0.118 4.667 4.550 -0.001 0.000 0.247 112 Y C 0.332 176.203 175.900 -0.048 0.000 1.151 112 Y CA -0.774 57.290 58.100 -0.060 0.000 1.238 112 Y CB 0.555 38.977 38.460 -0.063 0.000 1.179 112 Y HN -0.306 nan 8.280 nan 0.000 0.524 113 V N 1.023 120.979 119.914 0.069 0.000 2.644 113 V HA 0.153 4.273 4.120 -0.001 0.000 0.305 113 V C 1.336 177.441 176.094 0.018 0.000 1.053 113 V CA 1.461 63.781 62.300 0.034 0.000 1.186 113 V CB -0.028 31.800 31.823 0.008 0.000 0.895 113 V HN 0.719 nan 8.190 nan 0.000 0.490 114 G N 3.414 112.227 108.800 0.021 0.000 2.143 114 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.249 114 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.249 114 G C -0.030 174.881 174.900 0.018 0.000 0.981 114 G CA 0.493 45.600 45.100 0.011 0.000 0.665 114 G HN 0.869 nan 8.290 nan 0.000 0.528 115 N N -1.374 117.354 118.700 0.047 0.000 3.157 115 N HA 0.715 5.455 4.740 -0.001 0.000 0.291 115 N C -0.169 175.401 175.510 0.101 0.000 1.515 115 N CA -0.050 53.043 53.050 0.071 0.000 0.807 115 N CB 1.430 39.961 38.487 0.074 0.000 1.672 115 N HN 0.315 nan 8.380 nan 0.000 0.592 116 T N -1.206 113.418 114.554 0.117 0.000 2.930 116 T HA 0.677 5.027 4.350 -0.001 0.000 0.290 116 T C -0.576 174.161 174.700 0.062 0.000 1.052 116 T CA -0.680 61.461 62.100 0.070 0.000 1.017 116 T CB 1.649 70.538 68.868 0.035 0.000 1.137 116 T HN 0.368 nan 8.240 nan 0.000 0.511 117 M N 1.918 121.482 119.600 -0.060 0.000 2.446 117 M HA 0.428 4.908 4.480 -0.001 0.000 0.294 117 M C 0.016 176.246 176.300 -0.118 0.000 1.158 117 M CA -0.835 54.361 55.300 -0.174 0.000 0.899 117 M CB 2.944 35.315 32.600 -0.382 0.000 1.687 117 M HN 1.016 nan 8.290 nan 0.000 0.455 118 T N -0.942 113.552 114.554 -0.099 0.000 2.849 118 T HA 0.418 4.768 4.350 -0.001 0.000 0.284 118 T C 1.122 175.757 174.700 -0.107 0.000 1.004 118 T CA -0.820 61.234 62.100 -0.076 0.000 1.021 118 T CB 0.743 69.591 68.868 -0.034 0.000 1.013 118 T HN 0.654 nan 8.240 nan 0.000 0.527 119 L N 0.862 122.013 121.223 -0.120 0.000 2.127 119 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 119 L C 3.117 179.935 176.870 -0.086 0.000 1.089 119 L CA 1.530 56.277 54.840 -0.155 0.000 0.757 119 L CB -1.053 40.866 42.059 -0.234 0.000 0.899 119 L HN 0.952 nan 8.230 nan 0.000 0.434 120 A N 0.304 123.124 122.820 0.001 0.000 1.855 120 A HA -0.215 4.105 4.320 -0.001 0.000 0.215 120 A C 2.163 179.766 177.584 0.031 0.000 1.191 120 A CA 1.638 53.759 52.037 0.140 0.000 0.613 120 A CB -0.483 18.632 19.000 0.192 0.000 0.829 120 A HN 0.439 nan 8.150 nan 0.000 0.442 121 E N -0.119 120.065 120.200 -0.028 0.000 2.118 121 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 121 E C 1.941 178.421 176.600 -0.201 0.000 0.992 121 E CA 1.233 57.573 56.400 -0.100 0.000 0.804 121 E CB -0.349 29.260 29.700 -0.152 0.000 0.741 121 E HN 0.614 nan 8.360 nan 0.000 0.458 122 L N 0.626 121.721 121.223 -0.213 0.000 2.093 122 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 122 L C 2.523 179.230 176.870 -0.271 0.000 1.085 122 L CA 0.822 55.526 54.840 -0.227 0.000 0.755 122 L CB -0.212 41.734 42.059 -0.188 0.000 0.904 122 L HN 0.045 nan 8.230 nan 0.000 0.435 123 S N -0.126 115.361 115.700 -0.356 0.000 2.368 123 S HA -0.151 4.318 4.470 -0.001 0.000 0.224 123 S C 2.204 176.286 174.600 -0.864 0.000 1.029 123 S CA 1.171 59.009 58.200 -0.603 0.000 0.988 123 S CB -0.289 62.425 63.200 -0.810 0.000 0.838 123 S HN 0.492 nan 8.310 nan 0.000 0.462 124 A N 1.618 123.916 122.820 -0.870 0.000 1.902 124 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 124 A C 2.350 179.767 177.584 -0.280 0.000 1.181 124 A CA 1.749 53.354 52.037 -0.720 0.000 0.623 124 A CB -1.089 17.773 19.000 -0.229 0.000 0.818 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 A N -1.623 121.086 122.820 -0.185 0.000 1.902 125 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 125 A C 2.381 179.951 177.584 -0.023 0.000 1.181 125 A CA 2.364 54.371 52.037 -0.049 0.000 0.623 125 A CB -1.215 17.697 19.000 -0.147 0.000 0.818 125 A HN 0.454 nan 8.150 nan 0.000 0.443 126 T N -0.866 113.617 114.554 -0.118 0.000 2.904 126 T HA 0.045 4.395 4.350 -0.001 0.000 0.267 126 T C 1.694 176.363 174.700 -0.052 0.000 1.059 126 T CA 1.290 63.352 62.100 -0.064 0.000 1.137 126 T CB -0.339 68.476 68.868 -0.088 0.000 0.879 126 T HN 0.353 nan 8.240 nan 0.000 0.467 127 L N -0.107 121.032 121.223 -0.140 0.000 2.168 127 L HA 0.127 4.467 4.340 -0.001 0.000 0.203 127 L C 2.727 179.559 176.870 -0.063 0.000 1.078 127 L CA 0.905 55.684 54.840 -0.102 0.000 0.780 127 L CB -0.270 41.685 42.059 -0.174 0.000 0.939 127 L HN 0.234 nan 8.230 nan 0.000 0.451 128 Q N -1.504 118.244 119.800 -0.087 0.000 2.402 128 Q HA -0.014 4.325 4.340 -0.001 0.000 0.206 128 Q C 0.709 176.489 176.000 -0.367 0.000 0.919 128 Q CA 0.835 56.528 55.803 -0.185 0.000 0.923 128 Q CB 0.479 29.104 28.738 -0.187 0.000 1.048 128 Q HN 0.495 nan 8.270 nan 0.000 0.515 129 Y N -1.286 119.028 120.300 0.023 0.000 2.563 129 Y HA 0.232 4.781 4.550 -0.001 0.000 0.250 129 Y C 0.652 176.673 175.900 0.203 0.000 1.126 129 Y CA -0.269 57.883 58.100 0.088 0.000 1.231 129 Y CB 1.254 39.715 38.460 0.001 0.000 1.288 129 Y HN -0.158 nan 8.280 nan 0.000 0.537 130 S N 1.628 117.469 115.700 0.234 0.000 3.641 130 S HA -0.228 4.242 4.470 -0.001 0.000 0.346 130 S C -0.107 174.699 174.600 0.344 0.000 1.074 130 S CA 0.614 58.958 58.200 0.239 0.000 1.026 130 S CB -1.258 62.073 63.200 0.218 0.000 0.908 130 S HN 0.567 nan 8.310 nan 0.000 0.479 131 D N 0.778 121.284 120.400 0.176 0.000 2.412 131 D HA 0.094 4.734 4.640 -0.001 0.000 0.257 131 D C 1.249 177.599 176.300 0.083 0.000 1.217 131 D CA 0.035 54.056 54.000 0.034 0.000 0.897 131 D CB 0.377 41.126 40.800 -0.085 0.000 1.132 131 D HN 0.412 nan 8.370 nan 0.000 0.493 132 N N 1.955 120.745 118.700 0.150 0.000 2.142 132 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 132 N C 1.571 177.111 175.510 0.051 0.000 1.023 132 N CA 1.137 54.263 53.050 0.126 0.000 0.852 132 N CB -0.118 38.477 38.487 0.180 0.000 0.998 132 N HN 0.412 nan 8.380 nan 0.000 0.424 133 T N 0.424 114.987 114.554 0.015 0.000 2.746 133 T HA -0.050 4.300 4.350 -0.001 0.000 0.267 133 T C 1.904 176.585 174.700 -0.031 0.000 1.039 133 T CA 1.278 63.372 62.100 -0.010 0.000 1.142 133 T CB -0.384 68.465 68.868 -0.031 0.000 0.866 133 T HN 0.319 nan 8.240 nan 0.000 0.444 134 A N 1.638 124.424 122.820 -0.056 0.000 1.877 134 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 134 A C 2.256 179.808 177.584 -0.054 0.000 1.186 134 A CA 2.041 54.029 52.037 -0.082 0.000 0.620 134 A CB -0.715 18.217 19.000 -0.114 0.000 0.822 134 A HN 0.447 nan 8.150 nan 0.000 0.443 135 M N 0.680 120.266 119.600 -0.023 0.000 2.065 135 M HA -0.166 4.313 4.480 -0.001 0.000 0.259 135 M C 1.431 177.736 176.300 0.008 0.000 1.069 135 M CA 2.261 57.560 55.300 -0.002 0.000 1.110 135 M CB -0.914 31.703 32.600 0.028 0.000 1.328 135 M HN 0.367 nan 8.290 nan 0.000 0.405 136 N N 0.306 119.015 118.700 0.014 0.000 2.205 136 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 136 N C 1.593 177.111 175.510 0.013 0.000 1.015 136 N CA 1.130 54.191 53.050 0.018 0.000 0.862 136 N CB -0.351 38.148 38.487 0.020 0.000 0.986 136 N HN 0.374 nan 8.380 nan 0.000 0.429 137 K N 0.934 121.332 120.400 -0.002 0.000 2.026 137 K HA 0.010 4.330 4.320 -0.001 0.000 0.208 137 K C 2.142 178.754 176.600 0.020 0.000 1.048 137 K CA 0.530 56.816 56.287 -0.003 0.000 0.929 137 K CB -0.610 31.868 32.500 -0.036 0.000 0.713 137 K HN 0.261 nan 8.250 nan 0.000 0.439 138 L N 0.723 121.948 121.223 0.003 0.000 2.083 138 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 138 L C 2.450 179.361 176.870 0.069 0.000 1.083 138 L CA 0.860 55.717 54.840 0.028 0.000 0.752 138 L CB -0.468 41.581 42.059 -0.017 0.000 0.899 138 L HN 0.101 nan 8.230 nan 0.000 0.433 139 L N -0.442 120.808 121.223 0.044 0.000 2.056 139 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 139 L C 2.908 179.799 176.870 0.035 0.000 1.078 139 L CA 1.167 56.033 54.840 0.043 0.000 0.749 139 L CB -0.709 41.374 42.059 0.039 0.000 0.901 139 L HN 0.241 nan 8.230 nan 0.000 0.433 140 A N -0.444 122.398 122.820 0.037 0.000 1.902 140 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 140 A C 2.110 179.707 177.584 0.022 0.000 1.181 140 A CA 2.006 54.059 52.037 0.025 0.000 0.623 140 A CB -0.868 18.149 19.000 0.027 0.000 0.818 140 A HN 0.554 nan 8.150 nan 0.000 0.443 141 H N 0.023 119.078 119.070 -0.025 0.000 2.319 141 H HA -0.029 4.526 4.556 -0.001 0.000 0.299 141 H C 1.616 176.922 175.328 -0.037 0.000 1.092 141 H CA 2.054 58.081 56.048 -0.035 0.000 1.302 141 H CB -0.329 29.407 29.762 -0.043 0.000 1.373 141 H HN 0.349 nan 8.280 nan 0.000 0.497 142 L N -0.943 120.212 121.223 -0.114 0.000 2.362 142 L HA 0.053 4.393 4.340 -0.001 0.000 0.219 142 L C 1.789 178.586 176.870 -0.122 0.000 1.134 142 L CA 0.839 55.592 54.840 -0.146 0.000 0.807 142 L CB -0.117 41.934 42.059 -0.013 0.000 0.927 142 L HN 0.747 nan 8.230 nan 0.000 0.447 143 G N -0.794 107.954 108.800 -0.087 0.000 2.148 143 G HA2 0.030 3.989 3.960 -0.001 0.000 0.203 143 G HA3 0.030 3.989 3.960 -0.001 0.000 0.203 143 G C 0.467 175.359 174.900 -0.014 0.000 0.993 143 G CA -0.203 44.864 45.100 -0.055 0.000 0.661 143 G HN 0.869 nan 8.290 nan 0.000 0.518 144 G N -1.569 107.233 108.800 0.004 0.000 2.440 144 G HA2 0.352 4.312 3.960 -0.001 0.000 0.684 144 G HA3 0.352 4.312 3.960 -0.001 0.000 0.684 144 G C -1.236 173.692 174.900 0.047 0.000 1.309 144 G CA 0.138 45.252 45.100 0.024 0.000 0.931 144 G HN 0.393 nan 8.290 nan 0.000 0.612 145 P HA -0.056 nan 4.420 nan 0.000 0.216 145 P C 2.110 179.476 177.300 0.110 0.000 1.150 145 P CA 2.306 65.458 63.100 0.087 0.000 0.843 145 P CB -0.046 31.691 31.700 0.061 0.000 0.787 146 G N -0.359 108.489 108.800 0.080 0.000 2.450 146 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.220 146 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.220 146 G C 1.499 176.459 174.900 0.101 0.000 1.130 146 G CA 0.734 45.885 45.100 0.085 0.000 0.760 146 G HN 0.247 nan 8.290 nan 0.000 0.557 147 N N 0.019 118.770 118.700 0.086 0.000 2.457 147 N HA -0.019 4.720 4.740 -0.001 0.000 0.180 147 N C 2.153 177.744 175.510 0.134 0.000 1.050 147 N CA 0.437 53.540 53.050 0.087 0.000 0.906 147 N CB 0.157 38.670 38.487 0.043 0.000 0.968 147 N HN 0.229 nan 8.380 nan 0.000 0.445 148 V N 0.388 120.399 119.914 0.162 0.000 2.488 148 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 148 V C 2.064 178.316 176.094 0.264 0.000 1.046 148 V CA 1.461 63.890 62.300 0.214 0.000 1.053 148 V CB -0.699 31.275 31.823 0.251 0.000 0.679 148 V HN 0.265 nan 8.190 nan 0.000 0.458 149 T N 0.694 115.438 114.554 0.316 0.000 2.746 149 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 149 T C 2.081 176.887 174.700 0.176 0.000 1.039 149 T CA 1.607 63.915 62.100 0.347 0.000 1.142 149 T CB -0.380 68.653 68.868 0.275 0.000 0.866 149 T HN 0.544 nan 8.240 nan 0.000 0.444 150 A N 1.026 123.933 122.820 0.146 0.000 1.933 150 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 150 A C 1.995 179.635 177.584 0.095 0.000 1.175 150 A CA 1.330 53.428 52.037 0.103 0.000 0.628 150 A CB -0.903 18.156 19.000 0.099 0.000 0.814 150 A HN 0.506 nan 8.150 nan 0.000 0.444 151 F N 1.056 120.998 119.950 -0.013 0.000 2.146 151 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 151 F C 2.435 178.178 175.800 -0.094 0.000 1.096 151 F CA 0.925 58.899 58.000 -0.043 0.000 1.275 151 F CB -0.537 38.435 39.000 -0.047 0.000 1.008 151 F HN 0.240 nan 8.300 nan 0.000 0.480 152 A N 0.959 123.601 122.820 -0.296 0.000 1.908 152 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 152 A C 2.369 179.775 177.584 -0.297 0.000 1.181 152 A CA 1.829 53.591 52.037 -0.457 0.000 0.627 152 A CB -0.749 17.940 19.000 -0.518 0.000 0.818 152 A HN 0.470 nan 8.150 nan 0.000 0.445 153 R N 0.205 120.620 120.500 -0.141 0.000 2.092 153 R HA -0.099 4.240 4.340 -0.001 0.000 0.231 153 R C 2.459 178.683 176.300 -0.126 0.000 1.119 153 R CA 1.511 57.560 56.100 -0.085 0.000 0.970 153 R CB -0.438 29.854 30.300 -0.013 0.000 0.864 153 R HN 0.716 nan 8.270 nan 0.000 0.440 154 S N 1.255 116.853 115.700 -0.169 0.000 2.500 154 S HA -0.081 4.389 4.470 -0.001 0.000 0.239 154 S C 1.701 176.167 174.600 -0.222 0.000 0.989 154 S CA 0.907 59.013 58.200 -0.156 0.000 0.951 154 S CB -0.455 62.681 63.200 -0.106 0.000 0.759 154 S HN 0.546 nan 8.310 nan 0.000 0.523 155 I N -3.421 116.950 120.570 -0.332 0.000 3.877 155 I HA 0.644 4.813 4.170 -0.001 0.000 0.332 155 I C 1.109 177.119 176.117 -0.179 0.000 1.525 155 I CA -0.060 61.069 61.300 -0.284 0.000 1.146 155 I CB -0.195 37.556 38.000 -0.415 0.000 1.137 155 I HN 0.283 nan 8.210 nan 0.000 0.424 156 G N 1.412 110.131 108.800 -0.135 0.000 2.157 156 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.248 156 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.248 156 G C -0.215 174.647 174.900 -0.063 0.000 0.979 156 G CA 0.318 45.369 45.100 -0.082 0.000 0.650 156 G HN 0.584 nan 8.290 nan 0.000 0.529 157 D N 1.162 121.514 120.400 -0.081 0.000 2.412 157 D HA 0.498 5.138 4.640 -0.001 0.000 0.224 157 D C 1.615 177.927 176.300 0.021 0.000 1.093 157 D CA 0.429 54.413 54.000 -0.027 0.000 0.850 157 D CB 0.727 41.497 40.800 -0.050 0.000 1.046 157 D HN 0.243 nan 8.370 nan 0.000 0.507 158 T N -0.365 114.212 114.554 0.039 0.000 3.105 158 T HA 0.084 4.434 4.350 -0.001 0.000 0.253 158 T C 1.239 175.987 174.700 0.080 0.000 1.047 158 T CA -0.016 62.115 62.100 0.053 0.000 0.944 158 T CB 0.325 69.212 68.868 0.030 0.000 1.016 158 T HN 0.179 nan 8.240 nan 0.000 0.544 159 T N 0.970 115.589 114.554 0.110 0.000 3.021 159 T HA 0.288 4.638 4.350 -0.001 0.000 0.245 159 T C 0.215 175.010 174.700 0.159 0.000 1.028 159 T CA -0.446 61.723 62.100 0.115 0.000 1.139 159 T CB -0.277 68.658 68.868 0.112 0.000 0.884 159 T HN 0.465 nan 8.240 nan 0.000 0.457 160 F N 4.932 124.908 119.950 0.044 0.000 2.629 160 F HA 0.228 4.755 4.527 -0.001 0.000 0.369 160 F C 0.554 176.382 175.800 0.047 0.000 1.125 160 F CA -0.500 57.533 58.000 0.056 0.000 1.330 160 F CB 0.350 39.384 39.000 0.057 0.000 1.071 160 F HN 0.076 nan 8.300 nan 0.000 0.595 161 R N 6.032 126.259 120.500 -0.455 0.000 2.523 161 R HA 0.563 4.902 4.340 -0.001 0.000 0.278 161 R C -2.505 173.530 176.300 -0.441 0.000 1.150 161 R CA -1.103 54.856 56.100 -0.235 0.000 0.987 161 R CB 0.851 31.102 30.300 -0.082 0.000 1.232 161 R HN 0.640 nan 8.270 nan 0.000 0.424 162 L N 3.301 124.404 121.223 -0.200 0.000 2.280 162 L HA 0.412 4.752 4.340 -0.001 0.000 0.287 162 L C -0.156 176.702 176.870 -0.020 0.000 1.023 162 L CA 0.132 54.900 54.840 -0.120 0.000 0.819 162 L CB 1.466 43.570 42.059 0.076 0.000 1.212 162 L HN 0.795 nan 8.230 nan 0.000 0.420 163 D N 3.596 123.972 120.400 -0.041 0.000 2.379 163 D HA 0.144 4.783 4.640 -0.001 0.000 0.218 163 D C 0.380 176.680 176.300 -0.000 0.000 1.006 163 D CA 0.415 54.406 54.000 -0.014 0.000 0.893 163 D CB 0.897 41.681 40.800 -0.027 0.000 1.019 163 D HN 0.459 nan 8.370 nan 0.000 0.503 164 R N 0.574 121.072 120.500 -0.003 0.000 2.930 164 R HA 0.420 4.760 4.340 -0.001 0.000 0.257 164 R C -0.015 176.296 176.300 0.018 0.000 1.107 164 R CA -0.782 55.323 56.100 0.008 0.000 0.999 164 R CB 1.942 32.245 30.300 0.004 0.000 1.209 164 R HN -0.104 nan 8.270 nan 0.000 0.486 165 K N 0.167 120.580 120.400 0.022 0.000 2.416 165 K HA 0.351 4.670 4.320 -0.001 0.000 0.244 165 K C -0.536 176.083 176.600 0.031 0.000 1.044 165 K CA -0.914 55.390 56.287 0.029 0.000 0.972 165 K CB 0.593 33.110 32.500 0.028 0.000 1.286 165 K HN 0.159 nan 8.250 nan 0.000 0.500 166 E N 1.508 121.731 120.200 0.038 0.000 2.338 166 E HA 0.075 4.425 4.350 -0.001 0.000 0.272 166 E C -1.791 174.836 176.600 0.045 0.000 1.029 166 E CA -1.946 54.483 56.400 0.047 0.000 0.872 166 E CB 1.112 30.847 29.700 0.059 0.000 1.015 166 E HN 0.481 nan 8.360 nan 0.000 0.417 167 P HA 0.160 nan 4.420 nan 0.000 0.275 167 P C 0.242 177.567 177.300 0.041 0.000 1.310 167 P CA 0.103 63.234 63.100 0.052 0.000 0.904 167 P CB 0.713 32.451 31.700 0.064 0.000 1.381 168 E N 0.972 121.192 120.200 0.033 0.000 2.267 168 E HA -0.145 4.205 4.350 -0.001 0.000 0.197 168 E C 1.700 178.312 176.600 0.021 0.000 0.998 168 E CA 1.010 57.426 56.400 0.027 0.000 0.830 168 E CB -1.095 28.618 29.700 0.021 0.000 0.751 168 E HN 0.333 nan 8.360 nan 0.000 0.491 169 L N -1.717 119.516 121.223 0.017 0.000 2.622 169 L HA 0.079 4.418 4.340 -0.001 0.000 0.233 169 L C 0.558 177.430 176.870 0.004 0.000 1.156 169 L CA 1.306 56.148 54.840 0.003 0.000 0.866 169 L CB -0.449 41.609 42.059 -0.001 0.000 0.980 169 L HN -0.081 nan 8.230 nan 0.000 0.448 170 N N -0.540 118.175 118.700 0.024 0.000 2.268 170 N HA -0.010 4.729 4.740 -0.001 0.000 0.204 170 N C 1.373 176.923 175.510 0.067 0.000 1.124 170 N CA 0.585 53.657 53.050 0.038 0.000 0.838 170 N CB 0.132 38.648 38.487 0.048 0.000 0.994 170 N HN 0.547 nan 8.380 nan 0.000 0.489 171 T N -1.578 113.012 114.554 0.060 0.000 2.833 171 T HA -0.084 4.266 4.350 -0.001 0.000 0.269 171 T C 1.443 176.235 174.700 0.153 0.000 1.054 171 T CA 0.669 62.827 62.100 0.098 0.000 1.135 171 T CB -0.401 68.509 68.868 0.070 0.000 0.869 171 T HN 0.201 nan 8.240 nan 0.000 0.466 172 A N 1.011 123.873 122.820 0.070 0.000 2.596 172 A HA -0.134 4.186 4.320 -0.001 0.000 0.300 172 A C 0.361 177.873 177.584 -0.120 0.000 1.495 172 A CA 0.594 52.642 52.037 0.018 0.000 0.769 172 A CB -2.617 16.435 19.000 0.087 0.000 1.047 172 A HN 0.771 nan 8.150 nan 0.000 0.436 173 I N 0.350 120.828 120.570 -0.154 0.000 2.533 173 I HA 0.179 4.349 4.170 -0.001 0.000 0.284 173 I C -1.779 174.087 176.117 -0.418 0.000 1.109 173 I CA -1.903 59.185 61.300 -0.353 0.000 1.412 173 I CB 0.598 38.525 38.000 -0.123 0.000 1.396 173 I HN 0.134 nan 8.210 nan 0.000 0.543 174 P HA 0.025 nan 4.420 nan 0.000 0.264 174 P C 0.837 177.986 177.300 -0.251 0.000 1.193 174 P CA 0.769 63.627 63.100 -0.404 0.000 0.763 174 P CB 0.634 32.088 31.700 -0.410 0.000 0.810 175 G N 2.370 111.044 108.800 -0.209 0.000 2.268 175 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.240 175 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.240 175 G C 0.210 175.034 174.900 -0.127 0.000 1.010 175 G CA 0.054 45.063 45.100 -0.151 0.000 0.618 175 G HN 0.636 nan 8.290 nan 0.000 0.516 176 D N 1.243 121.561 120.400 -0.137 0.000 2.317 176 D HA 0.426 5.065 4.640 -0.001 0.000 0.252 176 D C 1.374 177.613 176.300 -0.101 0.000 1.174 176 D CA -0.163 53.775 54.000 -0.104 0.000 0.866 176 D CB 0.497 41.238 40.800 -0.099 0.000 1.127 176 D HN 0.490 nan 8.370 nan 0.000 0.467 177 E N 2.622 122.774 120.200 -0.080 0.000 2.478 177 E HA 0.026 4.376 4.350 -0.001 0.000 0.194 177 E C 0.320 176.875 176.600 -0.075 0.000 1.045 177 E CA -0.020 56.335 56.400 -0.075 0.000 0.868 177 E CB 0.417 30.083 29.700 -0.058 0.000 0.885 177 E HN 0.333 nan 8.360 nan 0.000 0.505 178 R N 1.980 122.438 120.500 -0.070 0.000 2.679 178 R HA -0.029 4.310 4.340 -0.001 0.000 0.268 178 R C -0.080 176.163 176.300 -0.096 0.000 1.044 178 R CA 0.205 56.262 56.100 -0.071 0.000 1.105 178 R CB 0.147 30.416 30.300 -0.052 0.000 0.989 178 R HN 0.066 nan 8.270 nan 0.000 0.447 179 D N 0.779 121.104 120.400 -0.125 0.000 2.697 179 D HA -0.169 4.470 4.640 -0.001 0.000 0.235 179 D C -0.194 175.995 176.300 -0.185 0.000 1.167 179 D CA 1.721 55.618 54.000 -0.172 0.000 0.656 179 D CB -0.889 39.844 40.800 -0.110 0.000 1.025 179 D HN 0.748 nan 8.370 nan 0.000 0.419 180 T N -3.774 110.663 114.554 -0.196 0.000 2.838 180 T HA 0.787 5.136 4.350 -0.001 0.000 0.292 180 T C -0.107 174.530 174.700 -0.105 0.000 1.113 180 T CA -0.491 61.531 62.100 -0.129 0.000 1.008 180 T CB 3.676 72.500 68.868 -0.072 0.000 1.259 180 T HN 0.079 nan 8.240 nan 0.000 0.520 181 T N -0.234 114.348 114.554 0.047 0.000 2.677 181 T HA 0.619 4.969 4.350 -0.001 0.000 0.305 181 T C -1.317 173.559 174.700 0.294 0.000 1.569 181 T CA -0.185 62.007 62.100 0.152 0.000 0.984 181 T CB 1.090 70.087 68.868 0.214 0.000 1.629 181 T HN 1.337 nan 8.240 nan 0.000 0.494 182 S N 1.227 117.086 115.700 0.264 0.000 2.651 182 S HA 0.615 5.084 4.470 -0.001 0.000 0.291 182 S C -2.162 172.546 174.600 0.180 0.000 1.141 182 S CA -1.195 57.174 58.200 0.281 0.000 1.027 182 S CB 1.474 64.782 63.200 0.180 0.000 1.043 182 S HN 0.477 nan 8.310 nan 0.000 0.530 183 P HA -0.075 nan 4.420 nan 0.000 0.215 183 P C 1.674 178.904 177.300 -0.117 0.000 1.157 183 P CA 0.442 63.403 63.100 -0.231 0.000 0.868 183 P CB -0.012 31.520 31.700 -0.279 0.000 0.788 184 L N -0.208 120.996 121.223 -0.032 0.000 2.046 184 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 184 L C 2.203 179.073 176.870 -0.001 0.000 1.077 184 L CA 2.129 56.958 54.840 -0.018 0.000 0.747 184 L CB -1.599 40.463 42.059 0.005 0.000 0.896 184 L HN -0.121 nan 8.230 nan 0.000 0.432 185 A N -1.082 121.760 122.820 0.037 0.000 1.902 185 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 185 A C 2.302 179.921 177.584 0.059 0.000 1.181 185 A CA 2.136 54.207 52.037 0.057 0.000 0.623 185 A CB -0.654 18.407 19.000 0.101 0.000 0.818 185 A HN 0.530 nan 8.150 nan 0.000 0.443 186 M N -0.012 119.630 119.600 0.071 0.000 2.254 186 M HA 0.118 4.597 4.480 -0.001 0.000 0.265 186 M C 2.086 178.384 176.300 -0.002 0.000 1.066 186 M CA 1.394 56.740 55.300 0.077 0.000 1.123 186 M CB -0.600 32.063 32.600 0.104 0.000 1.388 186 M HN 0.357 nan 8.290 nan 0.000 0.425 187 A N 0.024 122.814 122.820 -0.051 0.000 1.902 187 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 187 A C 2.184 179.739 177.584 -0.049 0.000 1.181 187 A CA 1.917 53.912 52.037 -0.069 0.000 0.623 187 A CB -0.622 18.326 19.000 -0.087 0.000 0.818 187 A HN 0.571 nan 8.150 nan 0.000 0.443 188 K N -0.131 120.248 120.400 -0.034 0.000 2.057 188 K HA -0.069 4.250 4.320 -0.001 0.000 0.207 188 K C 2.366 178.945 176.600 -0.036 0.000 1.049 188 K CA 1.489 57.756 56.287 -0.034 0.000 0.931 188 K CB -0.186 32.299 32.500 -0.026 0.000 0.714 188 K HN 0.422 nan 8.250 nan 0.000 0.440 189 S N 1.395 117.077 115.700 -0.030 0.000 2.368 189 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 189 S C 1.821 176.407 174.600 -0.024 0.000 1.029 189 S CA 0.868 59.041 58.200 -0.045 0.000 0.988 189 S CB -0.208 62.959 63.200 -0.056 0.000 0.838 189 S HN 0.168 nan 8.310 nan 0.000 0.462 190 L N 2.232 123.450 121.223 -0.009 0.000 2.083 190 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 190 L C 2.320 179.182 176.870 -0.014 0.000 1.083 190 L CA 1.664 56.506 54.840 0.003 0.000 0.752 190 L CB -0.499 41.556 42.059 -0.007 0.000 0.899 190 L HN 0.167 nan 8.230 nan 0.000 0.433 191 R N -0.311 120.166 120.500 -0.037 0.000 2.070 191 R HA -0.183 4.157 4.340 -0.001 0.000 0.233 191 R C 2.267 178.552 176.300 -0.024 0.000 1.137 191 R CA 1.815 57.887 56.100 -0.048 0.000 0.945 191 R CB -0.171 30.094 30.300 -0.059 0.000 0.845 191 R HN 0.350 nan 8.270 nan 0.000 0.430 192 K N 0.271 120.657 120.400 -0.024 0.000 2.147 192 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 192 K C 2.107 178.712 176.600 0.008 0.000 1.049 192 K CA 1.315 57.592 56.287 -0.018 0.000 0.936 192 K CB -0.072 32.403 32.500 -0.042 0.000 0.722 192 K HN 0.257 nan 8.250 nan 0.000 0.446 193 L N 0.333 121.571 121.223 0.025 0.000 2.131 193 L HA -0.100 4.240 4.340 -0.001 0.000 0.206 193 L C 2.527 179.445 176.870 0.079 0.000 1.087 193 L CA 1.373 56.255 54.840 0.071 0.000 0.767 193 L CB -0.485 41.635 42.059 0.101 0.000 0.917 193 L HN 0.334 nan 8.230 nan 0.000 0.441 194 T N -3.972 110.623 114.554 0.068 0.000 3.037 194 T HA 0.171 4.520 4.350 -0.001 0.000 0.252 194 T C 1.533 176.297 174.700 0.106 0.000 1.073 194 T CA 0.180 62.340 62.100 0.099 0.000 1.091 194 T CB 0.215 69.148 68.868 0.109 0.000 0.935 194 T HN 0.169 nan 8.240 nan 0.000 0.488 195 L N -0.245 121.013 121.223 0.059 0.000 2.730 195 L HA 0.490 4.830 4.340 -0.001 0.000 0.236 195 L C 1.826 178.716 176.870 0.033 0.000 1.061 195 L CA -0.016 54.858 54.840 0.057 0.000 0.898 195 L CB -0.127 41.941 42.059 0.015 0.000 1.270 195 L HN 0.367 nan 8.230 nan 0.000 0.500 196 G N -0.593 108.218 108.800 0.018 0.000 2.531 196 G HA2 0.093 4.053 3.960 -0.001 0.000 0.253 196 G HA3 0.093 4.053 3.960 -0.001 0.000 0.253 196 G C -0.323 174.586 174.900 0.015 0.000 1.439 196 G CA -0.171 44.934 45.100 0.008 0.000 1.056 196 G HN 0.021 nan 8.290 nan 0.000 0.555 197 D N 0.176 120.581 120.400 0.007 0.000 2.525 197 D HA 0.291 4.930 4.640 -0.001 0.000 0.229 197 D C 1.828 178.138 176.300 0.016 0.000 1.202 197 D CA 0.224 54.232 54.000 0.012 0.000 0.828 197 D CB 0.760 41.564 40.800 0.006 0.000 1.008 197 D HN 0.292 nan 8.370 nan 0.000 0.493 198 A N 0.068 122.899 122.820 0.018 0.000 1.930 198 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 198 A C 1.070 178.707 177.584 0.087 0.000 1.175 198 A CA 0.846 52.897 52.037 0.024 0.000 0.627 198 A CB 0.081 19.086 19.000 0.008 0.000 0.815 198 A HN 0.232 nan 8.150 nan 0.000 0.443 199 L N -1.805 119.471 121.223 0.087 0.000 2.341 199 L HA 0.671 5.011 4.340 -0.001 0.000 0.267 199 L C 0.449 177.351 176.870 0.054 0.000 1.009 199 L CA -0.950 53.946 54.840 0.093 0.000 0.819 199 L CB 1.846 43.966 42.059 0.102 0.000 1.323 199 L HN 0.188 nan 8.230 nan 0.000 0.425 200 A N 0.753 123.598 122.820 0.043 0.000 2.327 200 A HA 0.472 4.792 4.320 -0.001 0.000 0.255 200 A C 1.269 178.859 177.584 0.010 0.000 1.099 200 A CA 0.392 52.443 52.037 0.022 0.000 0.801 200 A CB 0.059 19.069 19.000 0.017 0.000 1.062 200 A HN 0.944 nan 8.150 nan 0.000 0.496 201 G N 0.136 108.936 108.800 0.000 0.000 2.586 201 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 201 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 201 G C -0.629 174.255 174.900 -0.027 0.000 1.216 201 G CA 1.710 46.803 45.100 -0.011 0.000 0.786 201 G HN 0.600 nan 8.290 nan 0.000 0.583 202 P HA -0.082 nan 4.420 nan 0.000 0.215 202 P C 1.870 179.122 177.300 -0.080 0.000 1.157 202 P CA 1.485 64.549 63.100 -0.059 0.000 0.868 202 P CB -0.056 31.614 31.700 -0.049 0.000 0.788 203 Q N -0.843 118.926 119.800 -0.051 0.000 2.124 203 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 203 Q C 2.303 178.275 176.000 -0.048 0.000 0.977 203 Q CA 1.507 57.279 55.803 -0.051 0.000 0.850 203 Q CB -0.778 27.961 28.738 0.002 0.000 0.901 203 Q HN 0.180 nan 8.270 nan 0.000 0.429 204 R N -0.098 120.392 120.500 -0.017 0.000 2.081 204 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 204 R C 1.987 178.273 176.300 -0.023 0.000 1.131 204 R CA 1.307 57.411 56.100 0.007 0.000 0.960 204 R CB -0.290 30.025 30.300 0.024 0.000 0.856 204 R HN 0.282 nan 8.270 nan 0.000 0.436 205 A N 0.315 123.097 122.820 -0.063 0.000 1.969 205 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 205 A C 2.032 179.513 177.584 -0.172 0.000 1.169 205 A CA 1.444 53.425 52.037 -0.094 0.000 0.635 205 A CB -0.443 18.496 19.000 -0.101 0.000 0.810 205 A HN 0.445 nan 8.150 nan 0.000 0.445 206 Q N -0.558 119.085 119.800 -0.262 0.000 2.119 206 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 206 Q C 1.819 177.502 176.000 -0.529 0.000 0.972 206 Q CA 1.623 57.099 55.803 -0.546 0.000 0.847 206 Q CB -0.481 27.839 28.738 -0.697 0.000 0.903 206 Q HN 0.493 nan 8.270 nan 0.000 0.433 207 L N -0.608 120.512 121.223 -0.172 0.000 2.056 207 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 207 L C 2.071 179.028 176.870 0.145 0.000 1.078 207 L CA 1.491 56.407 54.840 0.127 0.000 0.749 207 L CB -0.731 41.424 42.059 0.160 0.000 0.901 207 L HN 0.149 nan 8.230 nan 0.000 0.433 208 V N -0.070 119.889 119.914 0.076 0.000 2.295 208 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 208 V C 2.344 178.485 176.094 0.080 0.000 1.049 208 V CA 2.046 64.420 62.300 0.122 0.000 1.024 208 V CB -0.755 31.130 31.823 0.103 0.000 0.648 208 V HN 0.565 nan 8.190 nan 0.000 0.447 209 D N -1.101 119.283 120.400 -0.027 0.000 2.104 209 D HA -0.222 4.417 4.640 -0.001 0.000 0.194 209 D C 1.988 178.345 176.300 0.095 0.000 0.994 209 D CA 1.520 55.495 54.000 -0.041 0.000 0.830 209 D CB -0.131 40.569 40.800 -0.166 0.000 0.959 209 D HN 0.453 nan 8.370 nan 0.000 0.452 210 W N 0.666 121.982 121.300 0.026 0.000 2.338 210 W HA -0.065 4.595 4.660 -0.000 0.000 0.304 210 W C 2.289 178.826 176.519 0.030 0.000 1.212 210 W CA 0.499 57.859 57.345 0.026 0.000 1.264 210 W CB -1.120 28.356 29.460 0.027 0.000 1.142 210 W HN 0.157 nan 8.180 nan 0.000 0.512 211 L N 0.049 121.447 121.223 0.291 0.000 2.083 211 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 211 L C 2.324 179.286 176.870 0.154 0.000 1.083 211 L CA 1.375 56.331 54.840 0.193 0.000 0.752 211 L CB -0.790 41.383 42.059 0.191 0.000 0.899 211 L HN -0.094 nan 8.230 nan 0.000 0.433 212 K N -0.155 120.336 120.400 0.152 0.000 2.283 212 K HA -0.050 4.269 4.320 -0.001 0.000 0.202 212 K C 1.697 178.349 176.600 0.086 0.000 1.048 212 K CA 0.988 57.345 56.287 0.117 0.000 0.948 212 K CB -0.173 32.372 32.500 0.075 0.000 0.742 212 K HN 0.343 nan 8.250 nan 0.000 0.458 213 G N 0.982 109.841 108.800 0.098 0.000 3.314 213 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.238 213 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.238 213 G C -0.046 174.859 174.900 0.008 0.000 1.184 213 G CA -0.430 44.710 45.100 0.067 0.000 0.806 213 G HN 0.144 nan 8.290 nan 0.000 0.536 214 N N 0.809 119.514 118.700 0.009 0.000 2.458 214 N HA 0.096 4.835 4.740 -0.001 0.000 0.258 214 N C 1.539 176.992 175.510 -0.095 0.000 1.219 214 N CA 0.885 53.902 53.050 -0.054 0.000 0.902 214 N CB 1.107 39.589 38.487 -0.009 0.000 1.076 214 N HN 0.022 nan 8.380 nan 0.000 0.455 215 T N -1.863 112.571 114.554 -0.199 0.000 3.054 215 T HA 0.034 4.384 4.350 -0.001 0.000 0.255 215 T C 1.090 175.735 174.700 -0.090 0.000 1.035 215 T CA 0.538 62.536 62.100 -0.170 0.000 0.941 215 T CB -0.474 68.208 68.868 -0.310 0.000 1.026 215 T HN 0.545 nan 8.240 nan 0.000 0.533 216 T N -2.371 112.139 114.554 -0.073 0.000 3.092 216 T HA 0.391 4.740 4.350 -0.001 0.000 0.258 216 T C 1.636 176.318 174.700 -0.030 0.000 1.031 216 T CA 0.244 62.324 62.100 -0.033 0.000 0.925 216 T CB 0.105 68.959 68.868 -0.024 0.000 1.036 216 T HN 0.332 nan 8.240 nan 0.000 0.544 217 G N 0.279 109.066 108.800 -0.022 0.000 3.434 217 G HA2 0.433 4.392 3.960 -0.001 0.000 0.258 217 G HA3 0.433 4.392 3.960 -0.001 0.000 0.258 217 G C 1.235 176.132 174.900 -0.004 0.000 1.128 217 G CA 0.056 45.148 45.100 -0.012 0.000 0.792 217 G HN 0.497 nan 8.290 nan 0.000 0.539 218 G N 0.792 109.591 108.800 -0.001 0.000 2.450 218 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.220 218 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.220 218 G C 1.510 176.410 174.900 0.000 0.000 1.130 218 G CA 0.697 45.799 45.100 0.004 0.000 0.760 218 G HN 0.462 nan 8.290 nan 0.000 0.557 219 Q N 0.122 119.921 119.800 -0.001 0.000 2.319 219 Q HA 0.345 4.684 4.340 -0.001 0.000 0.202 219 Q C 1.611 177.605 176.000 -0.010 0.000 0.896 219 Q CA -0.054 55.748 55.803 -0.003 0.000 0.942 219 Q CB 0.860 29.603 28.738 0.008 0.000 1.083 219 Q HN 0.406 nan 8.270 nan 0.000 0.510 220 S N -0.827 114.865 115.700 -0.012 0.000 3.997 220 S HA 0.266 4.736 4.470 -0.001 0.000 0.204 220 S C 1.477 176.065 174.600 -0.020 0.000 1.001 220 S CA -0.557 57.633 58.200 -0.016 0.000 1.662 220 S CB -0.295 62.896 63.200 -0.014 0.000 0.765 220 S HN 0.128 nan 8.310 nan 0.000 0.681 221 I N 1.768 122.329 120.570 -0.015 0.000 2.236 221 I HA -0.279 3.890 4.170 -0.001 0.000 0.249 221 I C 2.662 178.773 176.117 -0.011 0.000 1.102 221 I CA 1.457 62.748 61.300 -0.015 0.000 1.365 221 I CB -0.384 37.613 38.000 -0.006 0.000 1.051 221 I HN 0.366 nan 8.210 nan 0.000 0.420 222 R N 0.570 121.070 120.500 -0.000 0.000 2.091 222 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 222 R C 2.432 178.717 176.300 -0.025 0.000 1.136 222 R CA 1.485 57.587 56.100 0.003 0.000 0.959 222 R CB -0.517 29.793 30.300 0.016 0.000 0.856 222 R HN 0.386 nan 8.270 nan 0.000 0.437 223 A N 0.538 123.342 122.820 -0.028 0.000 2.024 223 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 223 A C 2.046 179.593 177.584 -0.062 0.000 1.164 223 A CA 1.679 53.693 52.037 -0.039 0.000 0.643 223 A CB -0.584 18.398 19.000 -0.030 0.000 0.806 223 A HN 0.472 nan 8.150 nan 0.000 0.451 224 G N -1.215 107.544 108.800 -0.069 0.000 3.284 224 G HA2 0.454 4.413 3.960 -0.001 0.000 0.236 224 G HA3 0.454 4.413 3.960 -0.001 0.000 0.236 224 G C 0.212 175.027 174.900 -0.142 0.000 1.158 224 G CA -0.210 44.835 45.100 -0.092 0.000 0.774 224 G HN 0.348 nan 8.290 nan 0.000 0.545 225 L N -0.349 120.771 121.223 -0.170 0.000 2.323 225 L HA 0.451 4.790 4.340 -0.001 0.000 0.265 225 L C -2.430 174.179 176.870 -0.434 0.000 1.012 225 L CA -2.437 52.201 54.840 -0.337 0.000 0.820 225 L CB 2.045 43.984 42.059 -0.201 0.000 1.334 225 L HN -0.237 nan 8.230 nan 0.000 0.427 226 P HA 0.022 nan 4.420 nan 0.000 0.263 226 P C 0.262 177.367 177.300 -0.324 0.000 1.195 226 P CA 0.064 62.793 63.100 -0.618 0.000 0.762 226 P CB 1.003 32.065 31.700 -1.063 0.000 0.799 227 A N 4.006 126.785 122.820 -0.068 0.000 2.042 227 A HA -0.242 4.077 4.320 -0.001 0.000 0.222 227 A C 1.682 179.345 177.584 0.132 0.000 1.167 227 A CA 1.796 53.852 52.037 0.032 0.000 0.649 227 A CB -1.211 17.814 19.000 0.043 0.000 0.809 227 A HN 0.765 nan 8.150 nan 0.000 0.457 228 H N -3.904 115.196 119.070 0.049 0.000 2.548 228 H HA 0.011 4.566 4.556 -0.001 0.000 0.265 228 H C -0.144 175.371 175.328 0.313 0.000 0.969 228 H CA -0.256 55.884 56.048 0.153 0.000 1.155 228 H CB -0.596 29.254 29.762 0.146 0.000 1.394 228 H HN 0.489 nan 8.280 nan 0.000 0.570 229 W N 1.939 123.051 121.300 -0.312 0.000 2.158 229 W HA 0.297 4.957 4.660 -0.000 0.000 0.339 229 W C 0.035 176.548 176.519 -0.011 0.000 1.294 229 W CA -0.816 56.410 57.345 -0.200 0.000 1.231 229 W CB 0.495 29.852 29.460 -0.172 0.000 1.143 229 W HN -0.220 nan 8.180 nan 0.000 0.571 230 V N 3.976 124.048 119.914 0.264 0.000 2.465 230 V HA 0.503 4.622 4.120 -0.001 0.000 0.279 230 V C -0.041 176.282 176.094 0.382 0.000 1.045 230 V CA -0.838 61.614 62.300 0.253 0.000 0.938 230 V CB 1.042 32.954 31.823 0.148 0.000 0.986 230 V HN 0.258 nan 8.190 nan 0.000 0.467 231 V N 2.931 123.024 119.914 0.300 0.000 2.888 231 V HA 0.841 4.961 4.120 -0.001 0.000 0.309 231 V C 0.235 176.479 176.094 0.248 0.000 1.114 231 V CA -0.455 62.012 62.300 0.279 0.000 0.940 231 V CB 2.276 34.203 31.823 0.175 0.000 1.021 231 V HN 0.970 nan 8.190 nan 0.000 0.426 232 G N 2.507 111.459 108.800 0.255 0.000 2.626 232 G HA2 0.750 4.710 3.960 -0.001 0.000 0.304 232 G HA3 0.750 4.710 3.960 -0.001 0.000 0.304 232 G C -1.472 173.504 174.900 0.126 0.000 1.385 232 G CA -0.268 44.957 45.100 0.208 0.000 0.957 232 G HN 0.775 nan 8.290 nan 0.000 0.504 233 D N 0.432 120.889 120.400 0.095 0.000 2.626 233 D HA 0.636 5.276 4.640 -0.001 0.000 0.278 233 D C -1.318 175.017 176.300 0.057 0.000 1.211 233 D CA -0.935 53.103 54.000 0.064 0.000 0.903 233 D CB 2.522 43.349 40.800 0.044 0.000 1.408 233 D HN 0.273 nan 8.370 nan 0.000 0.454 234 K N 0.544 120.974 120.400 0.049 0.000 2.601 234 K HA 0.380 4.700 4.320 -0.001 0.000 0.249 234 K C -0.805 175.816 176.600 0.036 0.000 0.966 234 K CA -0.307 56.007 56.287 0.043 0.000 0.827 234 K CB 1.320 33.858 32.500 0.063 0.000 1.178 234 K HN 0.608 nan 8.250 nan 0.000 0.437 235 T N -0.174 114.383 114.554 0.005 0.000 2.824 235 T HA 0.840 5.189 4.350 -0.001 0.000 0.277 235 T C 0.365 175.039 174.700 -0.043 0.000 0.975 235 T CA -0.581 61.508 62.100 -0.020 0.000 0.966 235 T CB 1.492 70.324 68.868 -0.061 0.000 1.054 235 T HN 0.592 nan 8.240 nan 0.000 0.533 236 G N -1.139 107.606 108.800 -0.091 0.000 2.766 236 G HA2 0.670 4.630 3.960 -0.001 0.000 0.297 236 G HA3 0.670 4.630 3.960 -0.001 0.000 0.297 236 G C -1.573 173.159 174.900 -0.280 0.000 1.431 236 G CA -0.593 44.422 45.100 -0.141 0.000 1.042 236 G HN 1.077 nan 8.290 nan 0.000 0.542 237 A N 0.321 122.883 122.820 -0.430 0.000 2.442 237 A HA 0.827 5.147 4.320 -0.001 0.000 0.284 237 A C -0.055 177.290 177.584 -0.398 0.000 1.058 237 A CA -0.118 51.433 52.037 -0.810 0.000 0.738 237 A CB 0.421 18.341 19.000 -1.799 0.000 1.242 237 A HN 2.311 nan 8.150 nan 0.000 0.421 241 Y N 0.837 121.145 120.300 0.012 0.000 3.589 241 Y HA -0.096 4.453 4.550 -0.001 0.000 0.218 241 Y C 1.411 177.310 175.900 -0.002 0.000 1.234 241 Y CA 1.440 59.529 58.100 -0.019 0.000 1.576 241 Y CB -1.645 36.794 38.460 -0.036 0.000 1.487 241 Y HN 0.875 nan 8.280 nan 0.000 0.616 242 G N -0.577 108.281 108.800 0.097 0.000 2.244 242 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.274 242 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.274 242 G C 0.318 175.428 174.900 0.350 0.000 1.002 242 G CA 0.635 45.839 45.100 0.174 0.000 0.740 242 G HN 0.592 nan 8.290 nan 0.000 0.516 243 T N 1.785 116.520 114.554 0.302 0.000 2.792 243 T HA 0.416 4.765 4.350 -0.001 0.000 0.286 243 T C 0.499 175.334 174.700 0.225 0.000 0.970 243 T CA 1.180 63.407 62.100 0.212 0.000 1.187 243 T CB 0.580 69.528 68.868 0.133 0.000 0.915 243 T HN 0.324 nan 8.240 nan 0.000 0.529 244 T N 5.956 120.656 114.554 0.244 0.000 2.847 244 T HA 0.456 4.805 4.350 -0.001 0.000 0.291 244 T C -0.180 174.613 174.700 0.155 0.000 0.998 244 T CA -1.025 61.165 62.100 0.150 0.000 0.967 244 T CB 0.826 69.864 68.868 0.282 0.000 0.954 244 T HN 0.426 nan 8.240 nan 0.000 0.441 245 N N 1.998 120.735 118.700 0.062 0.000 2.469 245 N HA 0.756 5.495 4.740 -0.001 0.000 0.286 245 N C -1.444 174.134 175.510 0.114 0.000 1.275 245 N CA -0.680 52.470 53.050 0.167 0.000 0.790 245 N CB 2.164 40.751 38.487 0.166 0.000 1.446 245 N HN 0.613 nan 8.380 nan 0.000 0.501 246 D N 0.110 120.605 120.400 0.157 0.000 2.746 246 D HA 0.363 5.002 4.640 -0.001 0.000 0.211 246 D C -1.407 174.915 176.300 0.036 0.000 1.242 246 D CA -0.462 53.581 54.000 0.071 0.000 0.790 246 D CB 1.035 41.850 40.800 0.025 0.000 1.744 246 D HN 0.493 nan 8.370 nan 0.000 0.520 247 I N -0.036 120.553 120.570 0.033 0.000 2.545 247 I HA 1.009 5.178 4.170 -0.001 0.000 0.292 247 I C -1.045 175.069 176.117 -0.006 0.000 1.040 247 I CA -0.784 60.507 61.300 -0.016 0.000 1.068 247 I CB 1.968 39.973 38.000 0.008 0.000 1.251 247 I HN 0.438 nan 8.210 nan 0.000 0.424 248 A N 4.622 127.420 122.820 -0.036 0.000 2.587 248 A HA 0.767 5.086 4.320 -0.001 0.000 0.293 248 A C -1.596 175.933 177.584 -0.091 0.000 1.087 248 A CA -0.710 51.309 52.037 -0.031 0.000 0.692 248 A CB 2.107 21.101 19.000 -0.010 0.000 1.291 248 A HN 0.955 nan 8.150 nan 0.000 0.407 249 V N 2.277 122.115 119.914 -0.126 0.000 2.409 249 V HA 0.728 4.848 4.120 -0.001 0.000 0.291 249 V C -1.104 174.734 176.094 -0.426 0.000 1.020 249 V CA -0.512 61.582 62.300 -0.343 0.000 0.848 249 V CB 0.664 32.247 31.823 -0.400 0.000 0.990 249 V HN 0.636 nan 8.190 nan 0.000 0.430 250 I N 6.849 127.129 120.570 -0.483 0.000 2.433 250 I HA 0.456 4.625 4.170 -0.001 0.000 0.292 250 I C -0.742 175.069 176.117 -0.509 0.000 1.001 250 I CA -0.438 60.678 61.300 -0.305 0.000 1.119 250 I CB 1.942 39.894 38.000 -0.080 0.000 1.289 250 I HN 0.526 nan 8.210 nan 0.000 0.438 251 W N 7.968 129.175 121.300 -0.155 0.000 2.322 251 W HA 0.320 4.980 4.660 -0.001 0.000 0.321 251 W C -2.453 173.767 176.519 -0.499 0.000 0.991 251 W CA -1.498 55.696 57.345 -0.252 0.000 1.448 251 W CB 1.373 30.745 29.460 -0.147 0.000 1.239 251 W HN 0.196 nan 8.180 nan 0.000 0.399 255 D N 0.956 121.338 120.400 -0.031 0.000 2.388 255 D HA 0.161 4.801 4.640 -0.001 0.000 0.221 255 D C 0.089 176.372 176.300 -0.029 0.000 1.133 255 D CA -0.095 53.896 54.000 -0.015 0.000 0.831 255 D CB 0.131 40.932 40.800 0.002 0.000 0.962 255 D HN 0.034 nan 8.370 nan 0.000 0.502 256 R N 0.225 120.677 120.500 -0.079 0.000 2.607 256 R HA 0.688 5.027 4.340 -0.001 0.000 0.261 256 R C 0.128 176.376 176.300 -0.087 0.000 1.051 256 R CA -0.929 55.119 56.100 -0.087 0.000 1.110 256 R CB 0.894 31.119 30.300 -0.126 0.000 1.158 256 R HN 0.079 nan 8.270 nan 0.000 0.543 257 A N 3.198 125.969 122.820 -0.081 0.000 2.540 257 A HA 0.139 4.459 4.320 -0.001 0.000 0.239 257 A C -1.869 175.608 177.584 -0.178 0.000 1.061 257 A CA -0.852 51.135 52.037 -0.084 0.000 0.758 257 A CB -0.527 18.428 19.000 -0.075 0.000 0.991 257 A HN 0.428 nan 8.150 nan 0.000 0.502 258 P HA 0.219 nan 4.420 nan 0.000 0.268 258 P C -0.783 176.285 177.300 -0.386 0.000 1.208 258 P CA 0.291 63.086 63.100 -0.509 0.000 0.777 258 P CB 0.500 31.673 31.700 -0.879 0.000 0.875 259 L N 1.213 122.191 121.223 -0.408 0.000 2.330 259 L HA 0.591 4.930 4.340 -0.001 0.000 0.271 259 L C -0.075 176.629 176.870 -0.277 0.000 1.013 259 L CA -1.299 53.381 54.840 -0.267 0.000 0.816 259 L CB 2.020 43.965 42.059 -0.191 0.000 1.287 259 L HN 0.066 nan 8.230 nan 0.000 0.435 260 V N 3.312 123.109 119.914 -0.194 0.000 2.407 260 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 260 V C -0.661 175.358 176.094 -0.126 0.000 1.018 260 V CA -0.432 61.766 62.300 -0.171 0.000 0.842 260 V CB 1.979 33.714 31.823 -0.146 0.000 0.996 260 V HN 0.459 nan 8.190 nan 0.000 0.426 261 L N 6.589 127.743 121.223 -0.116 0.000 2.386 261 L HA 0.852 5.191 4.340 -0.001 0.000 0.271 261 L C -0.958 175.835 176.870 -0.128 0.000 0.993 261 L CA -0.215 54.562 54.840 -0.104 0.000 0.819 261 L CB 2.203 44.218 42.059 -0.074 0.000 1.294 261 L HN 0.387 nan 8.230 nan 0.000 0.414 262 V N 3.104 122.911 119.914 -0.179 0.000 2.483 262 V HA 0.647 4.766 4.120 -0.001 0.000 0.297 262 V C -0.449 175.449 176.094 -0.326 0.000 1.027 262 V CA -0.215 61.905 62.300 -0.300 0.000 0.855 262 V CB 2.056 33.613 31.823 -0.444 0.000 0.995 262 V HN 0.882 nan 8.190 nan 0.000 0.424 263 T N 1.813 116.204 114.554 -0.271 0.000 2.864 263 T HA 0.684 5.033 4.350 -0.001 0.000 0.299 263 T C -1.175 173.506 174.700 -0.031 0.000 1.011 263 T CA -0.600 61.403 62.100 -0.162 0.000 0.975 263 T CB 0.775 69.603 68.868 -0.067 0.000 0.962 263 T HN 0.270 nan 8.240 nan 0.000 0.448 264 Y N 2.548 122.723 120.300 -0.209 0.000 2.377 264 Y HA 0.772 5.321 4.550 -0.001 0.000 0.339 264 Y C -0.673 175.210 175.900 -0.027 0.000 1.011 264 Y CA -2.409 55.540 58.100 -0.252 0.000 1.093 264 Y CB 1.797 39.815 38.460 -0.737 0.000 1.201 264 Y HN 0.805 nan 8.280 nan 0.000 0.455 265 F N 1.631 121.676 119.950 0.158 0.000 2.574 265 F HA 0.597 5.124 4.527 -0.001 0.000 0.313 265 F C -0.864 175.086 175.800 0.251 0.000 1.130 265 F CA -0.463 57.666 58.000 0.215 0.000 0.936 265 F CB 2.005 41.092 39.000 0.145 0.000 1.219 265 F HN 0.386 nan 8.300 nan 0.000 0.445 266 T N 4.767 119.092 114.554 -0.382 0.000 2.903 266 T HA 0.565 4.914 4.350 -0.001 0.000 0.299 266 T C -1.263 173.111 174.700 -0.543 0.000 1.093 266 T CA -0.336 61.578 62.100 -0.311 0.000 1.002 266 T CB 1.701 70.541 68.868 -0.045 0.000 1.127 266 T HN 0.763 nan 8.240 nan 0.000 0.488 267 Q N 2.198 121.835 119.800 -0.271 0.000 2.378 267 Q HA 0.406 4.745 4.340 -0.001 0.000 0.276 267 Q C -1.842 174.168 176.000 0.017 0.000 1.083 267 Q CA -2.178 53.523 55.803 -0.169 0.000 0.856 267 Q CB 1.698 30.378 28.738 -0.096 0.000 1.383 267 Q HN 0.332 nan 8.270 nan 0.000 0.458 268 P HA -0.121 nan 4.420 nan 0.000 0.217 268 P C -0.655 176.746 177.300 0.168 0.000 1.151 268 P CA 1.100 64.248 63.100 0.081 0.000 0.828 268 P CB 0.372 32.094 31.700 0.037 0.000 0.788 269 Q N -0.244 119.605 119.800 0.081 0.000 2.261 269 Q HA 0.130 4.469 4.340 -0.001 0.000 0.252 269 Q C 1.282 177.145 176.000 -0.228 0.000 0.915 269 Q CA -0.171 55.617 55.803 -0.024 0.000 0.915 269 Q CB 0.287 28.989 28.738 -0.059 0.000 1.204 269 Q HN -0.010 nan 8.270 nan 0.000 0.421 270 Q N 2.114 121.590 119.800 -0.540 0.000 2.170 270 Q HA -0.182 4.157 4.340 -0.001 0.000 0.203 270 Q C -0.009 175.631 176.000 -0.599 0.000 0.976 270 Q CA 1.769 56.871 55.803 -1.168 0.000 0.858 270 Q CB 0.297 28.522 28.738 -0.855 0.000 0.907 270 Q HN 0.869 nan 8.270 nan 0.000 0.433 271 D N -0.900 119.290 120.400 -0.351 0.000 2.427 271 D HA 0.192 4.832 4.640 -0.001 0.000 0.224 271 D C -0.109 176.048 176.300 -0.239 0.000 1.157 271 D CA 0.025 53.864 54.000 -0.267 0.000 0.828 271 D CB -0.330 40.347 40.800 -0.206 0.000 0.974 271 D HN 0.169 nan 8.370 nan 0.000 0.498 272 A N 1.004 123.701 122.820 -0.204 0.000 2.520 272 A HA 0.191 4.511 4.320 -0.001 0.000 0.235 272 A C 0.661 178.102 177.584 -0.239 0.000 1.065 272 A CA -0.051 51.899 52.037 -0.146 0.000 0.764 272 A CB 0.495 19.461 19.000 -0.056 0.000 1.002 272 A HN 0.015 nan 8.150 nan 0.000 0.502 273 K N 1.115 121.394 120.400 -0.202 0.000 2.154 273 K HA 0.163 4.483 4.320 -0.001 0.000 0.264 273 K C -0.111 176.411 176.600 -0.130 0.000 1.008 273 K CA -0.307 55.795 56.287 -0.308 0.000 0.937 273 K CB 0.425 32.819 32.500 -0.177 0.000 1.002 273 K HN 0.729 nan 8.250 nan 0.000 0.469 274 W N 1.602 122.928 121.300 0.043 0.000 2.158 274 W HA 0.092 4.751 4.660 -0.001 0.000 0.339 274 W C 0.701 177.276 176.519 0.093 0.000 1.294 274 W CA -0.212 57.180 57.345 0.077 0.000 1.231 274 W CB 0.006 29.490 29.460 0.040 0.000 1.143 274 W HN 0.150 nan 8.180 nan 0.000 0.571 275 R N 2.252 122.983 120.500 0.384 0.000 2.748 275 R HA 0.129 4.468 4.340 -0.001 0.000 0.283 275 R C 1.031 177.385 176.300 0.090 0.000 1.507 275 R CA -0.465 55.750 56.100 0.193 0.000 1.666 275 R CB 0.291 30.681 30.300 0.150 0.000 1.237 275 R HN 0.515 nan 8.270 nan 0.000 0.633 276 K N 0.595 121.053 120.400 0.097 0.000 2.147 276 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 276 K C 1.264 177.853 176.600 -0.019 0.000 1.049 276 K CA 1.749 58.056 56.287 0.034 0.000 0.936 276 K CB 0.246 32.765 32.500 0.033 0.000 0.722 276 K HN 0.386 nan 8.250 nan 0.000 0.446 277 D N 0.878 121.263 120.400 -0.024 0.000 2.178 277 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 277 D C 1.771 178.006 176.300 -0.108 0.000 0.980 277 D CA 0.981 54.949 54.000 -0.053 0.000 0.842 277 D CB -0.425 40.352 40.800 -0.039 0.000 0.948 277 D HN 0.009 nan 8.370 nan 0.000 0.472 278 V N 0.957 120.762 119.914 -0.181 0.000 2.515 278 V HA -0.172 3.948 4.120 -0.001 0.000 0.250 278 V C 2.734 178.690 176.094 -0.230 0.000 1.058 278 V CA 0.944 63.063 62.300 -0.303 0.000 1.064 278 V CB -0.449 30.963 31.823 -0.685 0.000 0.675 278 V HN 0.222 nan 8.190 nan 0.000 0.461 279 L N -0.038 121.094 121.223 -0.153 0.000 2.109 279 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 279 L C 2.757 179.580 176.870 -0.078 0.000 1.086 279 L CA 1.320 56.106 54.840 -0.089 0.000 0.760 279 L CB -0.856 41.183 42.059 -0.033 0.000 0.910 279 L HN 0.343 nan 8.230 nan 0.000 0.437 280 A N 0.483 123.259 122.820 -0.073 0.000 1.877 280 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 280 A C 2.561 180.098 177.584 -0.077 0.000 1.186 280 A CA 1.812 53.810 52.037 -0.065 0.000 0.620 280 A CB -0.669 18.297 19.000 -0.056 0.000 0.822 280 A HN 0.382 nan 8.150 nan 0.000 0.443 281 A N -0.179 122.586 122.820 -0.092 0.000 1.902 281 A HA 0.158 4.478 4.320 -0.001 0.000 0.217 281 A C 2.517 180.041 177.584 -0.099 0.000 1.181 281 A CA 2.148 54.127 52.037 -0.096 0.000 0.623 281 A CB -1.044 17.891 19.000 -0.108 0.000 0.818 281 A HN 1.074 nan 8.150 nan 0.000 0.443 282 A N -0.118 122.635 122.820 -0.113 0.000 1.902 282 A HA 0.148 4.467 4.320 -0.001 0.000 0.217 282 A C 2.516 180.051 177.584 -0.081 0.000 1.181 282 A CA 2.150 54.121 52.037 -0.111 0.000 0.623 282 A CB -1.050 17.880 19.000 -0.116 0.000 0.818 282 A HN 1.068 nan 8.150 nan 0.000 0.443 283 A N -0.145 122.633 122.820 -0.069 0.000 1.883 283 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 283 A C 2.153 179.710 177.584 -0.046 0.000 1.186 283 A CA 2.086 54.094 52.037 -0.048 0.000 0.624 283 A CB -0.521 18.454 19.000 -0.041 0.000 0.822 283 A HN 0.559 nan 8.150 nan 0.000 0.444 284 K N -0.342 120.019 120.400 -0.065 0.000 2.063 284 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 284 K C 1.846 178.414 176.600 -0.054 0.000 1.048 284 K CA 1.729 57.972 56.287 -0.073 0.000 0.928 284 K CB -0.326 32.127 32.500 -0.079 0.000 0.713 284 K HN 0.534 nan 8.250 nan 0.000 0.442 285 I N 0.922 121.459 120.570 -0.055 0.000 2.202 285 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 285 I C 2.229 178.329 176.117 -0.028 0.000 1.091 285 I CA 1.229 62.501 61.300 -0.047 0.000 1.368 285 I CB -0.174 37.786 38.000 -0.067 0.000 1.058 285 I HN 0.122 nan 8.210 nan 0.000 0.410 286 V N -2.114 117.785 119.914 -0.025 0.000 3.129 286 V HA -0.029 4.091 4.120 -0.001 0.000 0.259 286 V C 1.943 178.051 176.094 0.023 0.000 1.116 286 V CA 1.531 63.827 62.300 -0.007 0.000 1.127 286 V CB -1.009 30.804 31.823 -0.017 0.000 0.742 286 V HN 0.553 nan 8.190 nan 0.000 0.474 287 T N -3.139 111.442 114.554 0.045 0.000 3.069 287 T HA 0.172 4.521 4.350 -0.001 0.000 0.252 287 T C 0.750 175.539 174.700 0.148 0.000 1.053 287 T CA -0.075 62.102 62.100 0.129 0.000 0.964 287 T CB -0.141 68.861 68.868 0.224 0.000 1.005 287 T HN 0.500 nan 8.240 nan 0.000 0.532 288 E N 1.926 122.164 120.200 0.064 0.000 2.415 288 E HA 0.275 4.624 4.350 -0.001 0.000 0.263 288 E C 1.217 177.865 176.600 0.080 0.000 0.995 288 E CA 1.081 57.512 56.400 0.052 0.000 0.915 288 E CB 0.184 29.891 29.700 0.012 0.000 0.951 288 E HN 0.638 nan 8.360 nan 0.000 0.449 289 G N 4.098 112.960 108.800 0.104 0.000 2.147 289 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 289 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 289 G C 0.165 175.132 174.900 0.112 0.000 1.005 289 G CA 0.537 45.696 45.100 0.097 0.000 0.713 289 G HN 0.448 nan 8.290 nan 0.000 0.515 290 K N 0.000 120.510 120.400 0.184 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.354 56.287 0.111 0.000 0.838 290 K CB 0.000 32.558 32.500 0.096 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543