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 1pwl_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.350 176.300 0.084 0.000 1.140 0 M CA 0.000 55.324 55.300 0.039 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 A N 2.732 125.575 122.820 0.038 0.000 2.511 1 A HA 0.479 4.818 4.320 0.032 0.000 0.242 1 A C 1.001 178.622 177.584 0.062 0.000 1.069 1 A CA 0.503 52.555 52.037 0.025 0.000 0.763 1 A CB -0.012 18.989 19.000 0.002 0.000 1.001 1 A HN 1.438 nan 8.150 nan 0.000 0.498 2 S N 2.214 117.925 115.700 0.018 0.000 2.496 2 S HA 0.106 4.595 4.470 0.032 0.000 0.224 2 S C 0.748 175.374 174.600 0.043 0.000 0.996 2 S CA 0.207 58.427 58.200 0.033 0.000 0.927 2 S CB 0.006 63.109 63.200 -0.162 0.000 0.774 2 S HN 0.731 nan 8.310 nan 0.000 0.524 3 R N -0.188 120.315 120.500 0.006 0.000 2.854 3 R HA 0.701 5.060 4.340 0.032 0.000 0.271 3 R C -1.460 174.820 176.300 -0.034 0.000 0.994 3 R CA -0.746 55.340 56.100 -0.024 0.000 0.945 3 R CB 1.879 32.161 30.300 -0.031 0.000 1.194 3 R HN 0.275 nan 8.270 nan 0.000 0.476 4 I N 1.898 122.429 120.570 -0.065 0.000 2.474 4 I HA 0.277 4.466 4.170 0.032 0.000 0.294 4 I C -1.044 175.037 176.117 -0.060 0.000 1.005 4 I CA -1.311 59.953 61.300 -0.059 0.000 1.113 4 I CB 1.642 39.603 38.000 -0.065 0.000 1.289 4 I HN 0.447 nan 8.210 nan 0.000 0.436 5 L N 8.045 129.247 121.223 -0.035 0.000 2.360 5 L HA 0.360 4.719 4.340 0.032 0.000 0.276 5 L C -0.886 175.977 176.870 -0.013 0.000 1.121 5 L CA 0.444 55.273 54.840 -0.018 0.000 0.845 5 L CB 0.343 42.397 42.059 -0.009 0.000 1.143 5 L HN 0.488 nan 8.230 nan 0.000 0.452 6 L N 4.014 125.241 121.223 0.007 0.000 2.431 6 L HA 0.374 4.733 4.340 0.032 0.000 0.260 6 L C 0.932 177.824 176.870 0.037 0.000 1.098 6 L CA -0.799 54.056 54.840 0.026 0.000 0.800 6 L CB 0.695 42.791 42.059 0.062 0.000 1.210 6 L HN 0.722 nan 8.230 nan 0.000 0.465 7 N N 0.157 118.884 118.700 0.046 0.000 2.485 7 N HA -0.116 4.643 4.740 0.032 0.000 0.199 7 N C 0.372 175.926 175.510 0.074 0.000 1.236 7 N CA 0.075 53.155 53.050 0.051 0.000 0.852 7 N CB -0.616 37.900 38.487 0.048 0.000 1.018 7 N HN 0.605 nan 8.380 nan 0.000 0.457 8 N N -1.044 117.701 118.700 0.075 0.000 2.203 8 N HA 0.164 4.923 4.740 0.032 0.000 0.207 8 N C 1.063 176.604 175.510 0.052 0.000 1.130 8 N CA 0.260 53.354 53.050 0.073 0.000 0.861 8 N CB -0.035 38.487 38.487 0.060 0.000 1.005 8 N HN 0.228 nan 8.380 nan 0.000 0.507 9 G N -0.822 108.006 108.800 0.046 0.000 2.176 9 G HA2 -0.192 3.787 3.960 0.032 0.000 0.253 9 G HA3 -0.192 3.787 3.960 0.032 0.000 0.253 9 G C 0.251 175.176 174.900 0.042 0.000 0.979 9 G CA 0.225 45.346 45.100 0.035 0.000 0.641 9 G HN 0.825 nan 8.290 nan 0.000 0.530 10 A N -0.180 122.679 122.820 0.065 0.000 2.286 10 A HA 0.755 5.094 4.320 0.032 0.000 0.286 10 A C 0.318 177.955 177.584 0.088 0.000 1.097 10 A CA -0.078 52.018 52.037 0.098 0.000 0.821 10 A CB 0.646 19.741 19.000 0.158 0.000 1.076 10 A HN 0.351 nan 8.150 nan 0.000 0.490 11 K N 0.899 121.351 120.400 0.087 0.000 2.235 11 K HA 0.456 4.795 4.320 0.032 0.000 0.266 11 K C -0.854 175.702 176.600 -0.073 0.000 0.980 11 K CA -0.052 56.242 56.287 0.012 0.000 0.849 11 K CB 1.828 34.336 32.500 0.013 0.000 1.098 11 K HN 0.761 nan 8.250 nan 0.000 0.445 12 M N 4.806 124.233 119.600 -0.290 0.000 2.149 12 M HA 0.340 4.839 4.480 0.032 0.000 0.342 12 M C -2.520 173.520 176.300 -0.433 0.000 1.068 12 M CA -2.052 52.762 55.300 -0.811 0.000 0.991 12 M CB 1.421 33.481 32.600 -0.900 0.000 1.596 12 M HN 0.211 nan 8.290 nan 0.000 0.439 13 P HA 0.028 nan 4.420 nan 0.000 0.268 13 P C 0.508 177.861 177.300 0.088 0.000 1.204 13 P CA 0.079 63.176 63.100 -0.006 0.000 0.768 13 P CB 0.194 31.985 31.700 0.151 0.000 0.842 14 I N 0.773 121.405 120.570 0.103 0.000 2.830 14 I HA 0.059 4.248 4.170 0.032 0.000 0.263 14 I C 0.253 176.446 176.117 0.126 0.000 1.230 14 I CA 1.020 62.374 61.300 0.091 0.000 1.480 14 I CB -0.102 37.923 38.000 0.042 0.000 1.095 14 I HN 0.088 nan 8.210 nan 0.000 0.455 15 L N 2.131 123.471 121.223 0.195 0.000 2.325 15 L HA 0.859 5.218 4.340 0.032 0.000 0.281 15 L C -0.102 176.889 176.870 0.201 0.000 1.004 15 L CA -0.295 54.634 54.840 0.149 0.000 0.823 15 L CB 1.255 43.363 42.059 0.083 0.000 1.236 15 L HN 0.140 nan 8.230 nan 0.000 0.415 16 G N 3.666 112.473 108.800 0.012 0.000 2.630 16 G HA2 0.551 4.530 3.960 0.032 0.000 0.296 16 G HA3 0.551 4.530 3.960 0.032 0.000 0.296 16 G C -1.947 173.025 174.900 0.119 0.000 1.285 16 G CA -0.773 44.210 45.100 -0.194 0.000 0.958 16 G HN 0.600 nan 8.290 nan 0.000 0.479 17 L N 1.435 122.715 121.223 0.095 0.000 2.264 17 L HA 0.691 5.050 4.340 0.032 0.000 0.289 17 L C 0.829 177.705 176.870 0.009 0.000 1.044 17 L CA -0.244 54.595 54.840 -0.003 0.000 0.807 17 L CB 0.797 42.706 42.059 -0.249 0.000 1.192 17 L HN 0.630 nan 8.230 nan 0.000 0.425 18 G N 2.026 110.851 108.800 0.042 0.000 2.503 18 G HA2 0.417 4.396 3.960 0.032 0.000 0.257 18 G HA3 0.417 4.396 3.960 0.032 0.000 0.257 18 G C 0.410 175.343 174.900 0.054 0.000 1.214 18 G CA 0.310 45.458 45.100 0.081 0.000 0.839 18 G HN 0.807 nan 8.290 nan 0.000 0.559 19 T N -2.798 111.814 114.554 0.096 0.000 3.144 19 T HA 0.054 4.423 4.350 0.032 0.000 0.290 19 T C 0.033 174.704 174.700 -0.049 0.000 0.966 19 T CA -0.519 61.623 62.100 0.071 0.000 0.907 19 T CB -0.147 68.825 68.868 0.173 0.000 1.152 19 T HN 0.459 nan 8.240 nan 0.000 0.532 20 W N 3.617 124.565 121.300 -0.586 0.000 2.381 20 W HA 0.460 5.141 4.660 0.036 0.000 0.321 20 W C 0.681 176.974 176.519 -0.377 0.000 1.407 20 W CA -0.545 56.239 57.345 -0.934 0.000 1.274 20 W CB 0.019 28.849 29.460 -1.052 0.000 1.310 20 W HN 0.323 nan 8.180 nan 0.000 0.551 21 K N 2.698 122.875 120.400 -0.371 0.000 3.548 21 K HA -0.185 4.154 4.320 0.032 0.000 0.296 21 K C 0.134 176.598 176.600 -0.227 0.000 1.324 21 K CA 0.987 57.029 56.287 -0.407 0.000 0.976 21 K CB -1.529 30.417 32.500 -0.923 0.000 1.294 21 K HN 0.462 nan 8.250 nan 0.000 0.464 22 S N 2.543 118.158 115.700 -0.141 0.000 2.465 22 S HA 0.170 4.659 4.470 0.032 0.000 0.307 22 S C -2.291 172.287 174.600 -0.037 0.000 1.187 22 S CA -0.692 57.460 58.200 -0.080 0.000 1.141 22 S CB 0.679 63.852 63.200 -0.045 0.000 1.108 22 S HN 0.065 nan 8.310 nan 0.000 0.525 23 P HA 0.156 nan 4.420 nan 0.000 0.271 23 P C -1.891 175.409 177.300 0.000 0.000 1.218 23 P CA -1.427 61.663 63.100 -0.017 0.000 0.780 23 P CB 0.117 31.799 31.700 -0.030 0.000 0.901 24 P HA -0.178 nan 4.420 nan 0.000 0.217 24 P C 1.443 178.748 177.300 0.009 0.000 1.151 24 P CA 2.002 65.115 63.100 0.021 0.000 0.849 24 P CB -0.431 31.286 31.700 0.028 0.000 0.787 25 G N -1.163 107.638 108.800 0.002 0.000 2.679 25 G HA2 -0.172 3.807 3.960 0.032 0.000 0.212 25 G HA3 -0.172 3.807 3.960 0.032 0.000 0.212 25 G C 1.235 176.130 174.900 -0.008 0.000 1.137 25 G CA 0.371 45.470 45.100 -0.002 0.000 0.787 25 G HN 0.356 nan 8.290 nan 0.000 0.534 26 Q N -1.172 118.620 119.800 -0.013 0.000 2.245 26 Q HA 0.245 4.604 4.340 0.032 0.000 0.250 26 Q C 2.094 178.081 176.000 -0.022 0.000 0.830 26 Q CA -0.153 55.638 55.803 -0.020 0.000 0.950 26 Q CB 0.634 29.354 28.738 -0.029 0.000 1.124 26 Q HN 0.230 nan 8.270 nan 0.000 0.502 27 V N 0.794 120.699 119.914 -0.015 0.000 2.667 27 V HA -0.184 3.955 4.120 0.032 0.000 0.252 27 V C 1.785 177.870 176.094 -0.015 0.000 1.065 27 V CA 2.152 64.443 62.300 -0.014 0.000 1.083 27 V CB -0.123 31.703 31.823 0.005 0.000 0.692 27 V HN 0.387 nan 8.190 nan 0.000 0.468 28 T N 0.183 114.732 114.554 -0.008 0.000 2.708 28 T HA -0.189 4.180 4.350 0.032 0.000 0.266 28 T C 1.724 176.412 174.700 -0.019 0.000 1.037 28 T CA 1.947 64.041 62.100 -0.009 0.000 1.146 28 T CB -0.213 68.653 68.868 -0.004 0.000 0.865 28 T HN 0.497 nan 8.240 nan 0.000 0.435 29 E N 1.193 121.380 120.200 -0.020 0.000 2.110 29 E HA 0.052 4.421 4.350 0.032 0.000 0.193 29 E C 2.350 178.928 176.600 -0.038 0.000 0.988 29 E CA 1.018 57.403 56.400 -0.025 0.000 0.804 29 E CB -0.555 29.132 29.700 -0.021 0.000 0.745 29 E HN 0.487 nan 8.360 nan 0.000 0.458 30 A N 0.319 123.111 122.820 -0.047 0.000 1.883 30 A HA -0.176 4.163 4.320 0.032 0.000 0.217 30 A C 2.456 179.980 177.584 -0.100 0.000 1.186 30 A CA 1.607 53.600 52.037 -0.073 0.000 0.624 30 A CB -0.739 18.216 19.000 -0.075 0.000 0.822 30 A HN 0.165 nan 8.150 nan 0.000 0.444 31 V N -0.019 119.849 119.914 -0.077 0.000 2.427 31 V HA -0.242 3.897 4.120 0.032 0.000 0.248 31 V C 2.416 178.470 176.094 -0.067 0.000 1.051 31 V CA 2.260 64.512 62.300 -0.081 0.000 1.048 31 V CB -0.674 31.124 31.823 -0.041 0.000 0.666 31 V HN 0.543 nan 8.190 nan 0.000 0.456 32 K N -0.180 120.192 120.400 -0.045 0.000 2.032 32 K HA -0.150 4.189 4.320 0.032 0.000 0.209 32 K C 2.083 178.661 176.600 -0.038 0.000 1.048 32 K CA 1.535 57.803 56.287 -0.033 0.000 0.927 32 K CB -0.470 32.017 32.500 -0.023 0.000 0.712 32 K HN 0.303 nan 8.250 nan 0.000 0.441 33 V N 1.358 121.245 119.914 -0.045 0.000 2.343 33 V HA -0.268 3.871 4.120 0.032 0.000 0.247 33 V C 2.345 178.409 176.094 -0.049 0.000 1.051 33 V CA 2.011 64.289 62.300 -0.038 0.000 1.036 33 V CB -0.707 31.096 31.823 -0.033 0.000 0.654 33 V HN 0.389 nan 8.190 nan 0.000 0.451 34 A N 0.061 122.809 122.820 -0.119 0.000 1.883 34 A HA -0.231 4.108 4.320 0.032 0.000 0.217 34 A C 2.181 179.754 177.584 -0.019 0.000 1.186 34 A CA 2.227 54.150 52.037 -0.189 0.000 0.624 34 A CB -0.616 18.059 19.000 -0.543 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.444 35 I N -0.154 120.394 120.570 -0.036 0.000 2.226 35 I HA -0.257 3.932 4.170 0.032 0.000 0.245 35 I C 1.870 177.970 176.117 -0.028 0.000 1.100 35 I CA 1.555 62.848 61.300 -0.011 0.000 1.374 35 I CB -0.527 37.470 38.000 -0.006 0.000 1.057 35 I HN 0.263 nan 8.210 nan 0.000 0.413 36 D N 0.428 120.812 120.400 -0.026 0.000 2.149 36 D HA -0.143 4.516 4.640 0.032 0.000 0.198 36 D C 2.064 178.341 176.300 -0.037 0.000 0.990 36 D CA 1.658 55.645 54.000 -0.023 0.000 0.839 36 D CB -0.185 40.608 40.800 -0.013 0.000 0.948 36 D HN 0.385 nan 8.370 nan 0.000 0.460 37 V N -3.762 116.121 119.914 -0.052 0.000 3.649 37 V HA 0.540 4.679 4.120 0.032 0.000 0.275 37 V C 1.341 177.246 176.094 -0.315 0.000 1.281 37 V CA 0.854 63.102 62.300 -0.086 0.000 1.143 37 V CB 0.378 32.201 31.823 -0.000 0.000 0.892 37 V HN 0.236 nan 8.190 nan 0.000 0.441 38 G N -1.256 107.317 108.800 -0.379 0.000 2.260 38 G HA2 -0.190 3.789 3.960 0.032 0.000 0.179 38 G HA3 -0.190 3.789 3.960 0.032 0.000 0.179 38 G C -0.250 174.252 174.900 -0.663 0.000 1.002 38 G CA -0.143 44.633 45.100 -0.539 0.000 0.677 38 G HN 0.490 nan 8.290 nan 0.000 0.486 39 Y N 1.118 120.979 120.300 -0.731 0.000 2.610 39 Y HA 0.502 5.071 4.550 0.031 0.000 0.332 39 Y C 1.767 177.642 175.900 -0.042 0.000 1.201 39 Y CA 0.256 58.196 58.100 -0.267 0.000 1.465 39 Y CB 0.636 39.020 38.460 -0.128 0.000 1.283 39 Y HN 0.006 nan 8.280 nan 0.000 0.563 40 R N 0.747 121.403 120.500 0.260 0.000 2.531 40 R HA 0.060 4.419 4.340 0.032 0.000 0.316 40 R C -0.601 175.902 176.300 0.339 0.000 0.955 40 R CA -0.066 56.174 56.100 0.233 0.000 1.120 40 R CB 0.154 30.565 30.300 0.186 0.000 1.361 40 R HN 0.768 nan 8.270 nan 0.000 0.534 41 H N 0.371 119.602 119.070 0.269 0.000 2.505 41 H HA 0.520 5.095 4.556 0.031 0.000 0.338 41 H C -0.906 174.578 175.328 0.260 0.000 1.057 41 H CA -0.527 55.696 56.048 0.291 0.000 1.202 41 H CB 1.032 30.941 29.762 0.245 0.000 1.466 41 H HN -0.123 nan 8.280 nan 0.000 0.499 42 I N 4.416 125.253 120.570 0.446 0.000 2.436 42 I HA 0.106 4.295 4.170 0.032 0.000 0.289 42 I C -0.807 175.494 176.117 0.307 0.000 1.010 42 I CA -0.711 60.733 61.300 0.240 0.000 1.098 42 I CB 2.016 40.103 38.000 0.146 0.000 1.266 42 I HN 0.639 nan 8.210 nan 0.000 0.434 43 D N 5.614 126.140 120.400 0.210 0.000 2.317 43 D HA 0.499 5.158 4.640 0.032 0.000 0.234 43 D C -0.917 175.533 176.300 0.250 0.000 1.112 43 D CA 0.010 54.158 54.000 0.247 0.000 0.840 43 D CB 0.864 41.794 40.800 0.218 0.000 1.078 43 D HN 0.482 nan 8.370 nan 0.000 0.486 44 C N 2.854 122.271 119.300 0.195 0.000 2.822 44 C HA 1.048 5.527 4.460 0.032 0.000 0.341 44 C C -0.282 174.648 174.990 -0.100 0.000 1.301 44 C CA -0.558 58.554 59.018 0.156 0.000 1.706 44 C CB 0.976 28.779 27.740 0.104 0.000 2.178 44 C HN 0.801 nan 8.230 nan 0.000 0.481 45 A N -0.833 121.782 122.820 -0.341 0.000 2.594 45 A HA 0.566 4.905 4.320 0.032 0.000 0.296 45 A C -0.076 177.333 177.584 -0.292 0.000 1.056 45 A CA -0.259 51.469 52.037 -0.515 0.000 0.693 45 A CB 0.143 18.458 19.000 -1.141 0.000 1.278 45 A HN 1.058 nan 8.150 nan 0.000 0.408 46 H N 1.325 120.295 119.070 -0.165 0.000 2.387 46 H HA -0.111 4.464 4.556 0.032 0.000 0.299 46 H C 1.598 176.788 175.328 -0.230 0.000 1.099 46 H CA 3.103 59.095 56.048 -0.093 0.000 1.315 46 H CB 0.310 30.066 29.762 -0.010 0.000 1.380 46 H HN 0.465 nan 8.280 nan 0.000 0.513 47 V N 0.216 119.785 119.914 -0.575 0.000 2.913 47 V HA -0.200 3.939 4.120 0.032 0.000 0.260 47 V C 1.180 177.122 176.094 -0.255 0.000 1.098 47 V CA 1.264 62.953 62.300 -1.018 0.000 1.121 47 V CB -0.780 30.099 31.823 -1.574 0.000 0.714 47 V HN 0.514 nan 8.190 nan 0.000 0.487 48 Y N 0.207 120.442 120.300 -0.108 0.000 2.561 48 Y HA 0.117 4.687 4.550 0.033 0.000 0.291 48 Y C 1.767 177.715 175.900 0.079 0.000 1.141 48 Y CA -0.222 57.927 58.100 0.081 0.000 1.303 48 Y CB -0.902 37.654 38.460 0.160 0.000 1.015 48 Y HN 0.462 nan 8.280 nan 0.000 0.547 49 Q N 0.226 120.113 119.800 0.145 0.000 2.503 49 Q HA -0.253 4.106 4.340 0.032 0.000 0.267 49 Q C -0.083 175.986 176.000 0.115 0.000 1.030 49 Q CA 0.821 56.693 55.803 0.116 0.000 1.041 49 Q CB -1.954 26.878 28.738 0.156 0.000 1.406 49 Q HN 0.696 nan 8.270 nan 0.000 0.524 50 N N -2.066 116.713 118.700 0.131 0.000 2.142 50 N HA 0.077 4.836 4.740 0.032 0.000 0.233 50 N C 0.526 176.097 175.510 0.102 0.000 1.335 50 N CA -0.015 53.102 53.050 0.112 0.000 0.837 50 N CB 0.250 38.809 38.487 0.120 0.000 1.238 50 N HN 0.188 nan 8.380 nan 0.000 0.501 51 E N 0.665 120.926 120.200 0.102 0.000 2.153 51 E HA -0.147 4.222 4.350 0.032 0.000 0.194 51 E C 1.258 177.895 176.600 0.062 0.000 0.988 51 E CA 0.639 57.091 56.400 0.087 0.000 0.811 51 E CB -0.048 29.708 29.700 0.093 0.000 0.746 51 E HN 0.475 nan 8.360 nan 0.000 0.466 52 N N 1.024 119.761 118.700 0.061 0.000 2.104 52 N HA -0.212 4.547 4.740 0.032 0.000 0.190 52 N C 1.385 176.914 175.510 0.033 0.000 1.024 52 N CA 1.223 54.298 53.050 0.043 0.000 0.853 52 N CB 0.176 38.690 38.487 0.044 0.000 1.008 52 N HN 0.090 nan 8.380 nan 0.000 0.424 53 E N 0.051 120.274 120.200 0.037 0.000 2.152 53 E HA -0.029 4.340 4.350 0.032 0.000 0.192 53 E C 2.086 178.700 176.600 0.023 0.000 0.983 53 E CA 0.293 56.709 56.400 0.027 0.000 0.818 53 E CB -0.013 29.703 29.700 0.028 0.000 0.758 53 E HN 0.137 nan 8.360 nan 0.000 0.467 54 V N 0.582 120.517 119.914 0.034 0.000 2.295 54 V HA -0.219 3.920 4.120 0.032 0.000 0.246 54 V C 2.274 178.377 176.094 0.014 0.000 1.049 54 V CA 2.075 64.392 62.300 0.029 0.000 1.024 54 V CB -1.110 30.743 31.823 0.050 0.000 0.648 54 V HN 0.445 nan 8.190 nan 0.000 0.447 55 G N -0.279 108.529 108.800 0.013 0.000 2.442 55 G HA2 -0.213 3.766 3.960 0.032 0.000 0.219 55 G HA3 -0.213 3.766 3.960 0.032 0.000 0.219 55 G C 1.678 176.576 174.900 -0.004 0.000 1.141 55 G CA 1.198 46.297 45.100 -0.002 0.000 0.763 55 G HN 0.373 nan 8.290 nan 0.000 0.554 56 V N 1.568 121.483 119.914 0.002 0.000 2.282 56 V HA -0.211 3.928 4.120 0.032 0.000 0.249 56 V C 3.333 179.424 176.094 -0.004 0.000 1.057 56 V CA 2.238 64.538 62.300 -0.000 0.000 1.032 56 V CB -0.948 30.877 31.823 0.003 0.000 0.645 56 V HN 0.497 nan 8.190 nan 0.000 0.447 57 A N -0.243 122.575 122.820 -0.004 0.000 1.877 57 A HA -0.166 4.173 4.320 0.032 0.000 0.216 57 A C 2.172 179.751 177.584 -0.009 0.000 1.186 57 A CA 1.977 54.009 52.037 -0.008 0.000 0.620 57 A CB -0.556 18.437 19.000 -0.011 0.000 0.822 57 A HN 0.507 nan 8.150 nan 0.000 0.443 58 I N -0.618 119.946 120.570 -0.009 0.000 2.179 58 I HA -0.320 3.869 4.170 0.032 0.000 0.242 58 I C 2.810 178.918 176.117 -0.015 0.000 1.088 58 I CA 1.857 63.149 61.300 -0.013 0.000 1.357 58 I CB -0.368 37.620 38.000 -0.021 0.000 1.051 58 I HN 0.519 nan 8.210 nan 0.000 0.409 59 Q N 0.897 120.687 119.800 -0.016 0.000 2.135 59 Q HA -0.293 4.066 4.340 0.032 0.000 0.204 59 Q C 2.109 178.103 176.000 -0.010 0.000 0.981 59 Q CA 2.068 57.862 55.803 -0.015 0.000 0.856 59 Q CB -0.011 28.719 28.738 -0.014 0.000 0.902 59 Q HN 0.581 nan 8.270 nan 0.000 0.425 60 E N -0.312 119.883 120.200 -0.008 0.000 2.072 60 E HA -0.164 4.205 4.350 0.032 0.000 0.190 60 E C 1.733 178.329 176.600 -0.006 0.000 0.982 60 E CA 0.765 57.161 56.400 -0.006 0.000 0.803 60 E CB 0.168 29.864 29.700 -0.006 0.000 0.755 60 E HN 0.098 nan 8.360 nan 0.000 0.453 61 K N 0.570 120.967 120.400 -0.006 0.000 2.155 61 K HA -0.047 4.292 4.320 0.032 0.000 0.203 61 K C 2.279 178.877 176.600 -0.002 0.000 1.052 61 K CA 0.647 56.931 56.287 -0.004 0.000 0.948 61 K CB -0.225 32.272 32.500 -0.004 0.000 0.728 61 K HN 0.289 nan 8.250 nan 0.000 0.448 62 L N 0.360 121.581 121.223 -0.004 0.000 2.046 62 L HA -0.120 4.239 4.340 0.032 0.000 0.208 62 L C 2.776 179.645 176.870 -0.002 0.000 1.077 62 L CA 1.247 56.085 54.840 -0.003 0.000 0.747 62 L CB -0.388 41.666 42.059 -0.007 0.000 0.896 62 L HN 0.143 nan 8.230 nan 0.000 0.432 63 R N 0.313 120.811 120.500 -0.003 0.000 2.115 63 R HA -0.141 4.218 4.340 0.032 0.000 0.230 63 R C 1.921 178.220 176.300 -0.001 0.000 1.111 63 R CA 1.173 57.272 56.100 -0.002 0.000 0.976 63 R CB 0.022 30.320 30.300 -0.003 0.000 0.870 63 R HN 0.421 nan 8.270 nan 0.000 0.445 64 E N 0.218 120.418 120.200 -0.001 0.000 2.482 64 E HA -0.105 4.264 4.350 0.032 0.000 0.196 64 E C -0.174 176.427 176.600 0.001 0.000 1.047 64 E CA 0.230 56.629 56.400 -0.000 0.000 0.869 64 E CB 0.303 30.002 29.700 -0.001 0.000 0.836 64 E HN 0.298 nan 8.360 nan 0.000 0.520 65 Q N -1.459 118.342 119.800 0.002 0.000 2.506 65 Q HA -0.184 4.175 4.340 0.032 0.000 0.268 65 Q C 0.889 176.891 176.000 0.004 0.000 1.002 65 Q CA 0.310 56.115 55.803 0.004 0.000 1.052 65 Q CB -2.040 26.700 28.738 0.004 0.000 1.383 65 Q HN 0.174 nan 8.270 nan 0.000 0.537 66 V N -0.908 119.008 119.914 0.003 0.000 2.591 66 V HA -0.027 4.112 4.120 0.032 0.000 0.249 66 V C 1.039 177.136 176.094 0.006 0.000 1.053 66 V CA 1.587 63.889 62.300 0.003 0.000 1.068 66 V CB 0.530 32.353 31.823 0.000 0.000 0.689 66 V HN 0.403 nan 8.190 nan 0.000 0.462 67 V N -1.845 118.074 119.914 0.009 0.000 3.147 67 V HA 0.611 4.750 4.120 0.032 0.000 0.306 67 V C -0.942 175.162 176.094 0.016 0.000 1.209 67 V CA -1.347 60.962 62.300 0.015 0.000 1.023 67 V CB 2.081 33.916 31.823 0.020 0.000 1.059 67 V HN 0.435 nan 8.190 nan 0.000 0.435 68 K N 0.993 121.407 120.400 0.023 0.000 2.166 68 K HA 0.679 5.018 4.320 0.032 0.000 0.245 68 K C 0.648 177.267 176.600 0.033 0.000 0.967 68 K CA -0.850 55.452 56.287 0.025 0.000 0.863 68 K CB 2.313 34.830 32.500 0.028 0.000 1.107 68 K HN 0.601 nan 8.250 nan 0.000 0.436 69 R N 1.342 121.862 120.500 0.032 0.000 2.105 69 R HA -0.167 4.192 4.340 0.032 0.000 0.239 69 R C 0.992 177.336 176.300 0.074 0.000 1.135 69 R CA 2.137 58.254 56.100 0.029 0.000 0.967 69 R CB -0.504 29.814 30.300 0.030 0.000 0.861 69 R HN 0.876 nan 8.270 nan 0.000 0.442 70 E N 0.176 120.435 120.200 0.098 0.000 2.265 70 E HA -0.150 4.219 4.350 0.032 0.000 0.196 70 E C 1.462 178.125 176.600 0.104 0.000 0.996 70 E CA 1.500 57.970 56.400 0.117 0.000 0.832 70 E CB -0.017 29.730 29.700 0.079 0.000 0.756 70 E HN 0.573 nan 8.360 nan 0.000 0.491 71 E N -0.024 120.227 120.200 0.085 0.000 2.435 71 E HA 0.053 4.422 4.350 0.032 0.000 0.195 71 E C 0.091 176.761 176.600 0.118 0.000 1.029 71 E CA 0.020 56.474 56.400 0.090 0.000 0.865 71 E CB 0.245 29.984 29.700 0.065 0.000 0.833 71 E HN 0.209 nan 8.360 nan 0.000 0.510 72 L N 0.584 121.870 121.223 0.104 0.000 2.379 72 L HA 0.343 4.702 4.340 0.032 0.000 0.269 72 L C -0.542 176.419 176.870 0.152 0.000 1.084 72 L CA -0.701 54.211 54.840 0.120 0.000 0.802 72 L CB 0.785 42.873 42.059 0.050 0.000 1.175 72 L HN -0.031 nan 8.230 nan 0.000 0.448 73 F N 3.718 123.705 119.950 0.062 0.000 2.646 73 F HA 0.467 5.012 4.527 0.031 0.000 0.364 73 F C -0.670 175.155 175.800 0.042 0.000 1.137 73 F CA -0.651 57.363 58.000 0.023 0.000 1.085 73 F CB 0.677 39.657 39.000 -0.033 0.000 1.331 73 F HN 0.073 nan 8.300 nan 0.000 0.472 74 I N 6.742 127.213 120.570 -0.166 0.000 2.339 74 I HA 0.397 4.586 4.170 0.032 0.000 0.290 74 I C -0.430 175.639 176.117 -0.079 0.000 0.994 74 I CA -0.928 60.345 61.300 -0.044 0.000 1.191 74 I CB 1.201 39.137 38.000 -0.108 0.000 1.343 74 I HN 0.122 nan 8.210 nan 0.000 0.458 75 V N 5.317 125.293 119.914 0.103 0.000 2.513 75 V HA 0.649 4.788 4.120 0.032 0.000 0.299 75 V C 0.202 176.361 176.094 0.109 0.000 1.035 75 V CA -0.321 62.052 62.300 0.122 0.000 0.889 75 V CB 1.855 33.829 31.823 0.252 0.000 0.988 75 V HN 0.904 nan 8.190 nan 0.000 0.440 76 S N 3.525 119.302 115.700 0.130 0.000 2.806 76 S HA 0.786 5.275 4.470 0.032 0.000 0.306 76 S C -1.471 173.174 174.600 0.075 0.000 1.167 76 S CA -0.823 57.454 58.200 0.127 0.000 0.847 76 S CB 2.031 65.330 63.200 0.164 0.000 1.216 76 S HN 0.729 nan 8.310 nan 0.000 0.532 77 K N 1.067 121.437 120.400 -0.051 0.000 2.501 77 K HA 0.432 4.771 4.320 0.032 0.000 0.252 77 K C -1.727 174.745 176.600 -0.214 0.000 0.934 77 K CA -0.774 55.315 56.287 -0.330 0.000 0.797 77 K CB 1.914 34.157 32.500 -0.430 0.000 1.270 77 K HN 0.430 nan 8.250 nan 0.000 0.431 78 L N 3.513 124.448 121.223 -0.480 0.000 2.369 78 L HA 0.203 4.562 4.340 0.032 0.000 0.279 78 L C -0.239 176.755 176.870 0.207 0.000 1.108 78 L CA 0.029 54.796 54.840 -0.123 0.000 0.852 78 L CB 0.161 42.059 42.059 -0.270 0.000 1.169 78 L HN 0.645 nan 8.230 nan 0.000 0.452 79 W N 5.834 127.252 121.300 0.196 0.000 2.126 79 W HA 0.083 4.769 4.660 0.043 0.000 0.346 79 W C 0.824 177.399 176.519 0.093 0.000 1.279 79 W CA -0.892 56.532 57.345 0.131 0.000 1.259 79 W CB 1.287 30.800 29.460 0.088 0.000 1.133 79 W HN 0.661 nan 8.180 nan 0.000 0.592 80 C N 1.358 119.629 119.300 -1.715 0.000 2.419 80 C HA -0.201 4.278 4.460 0.032 0.000 0.281 80 C C 2.536 176.929 174.990 -0.996 0.000 1.336 80 C CA 1.843 59.864 59.018 -1.661 0.000 1.770 80 C CB -1.794 24.212 27.740 -2.891 0.000 1.929 80 C HN 0.749 nan 8.230 nan 0.000 0.509 81 T N -3.166 110.994 114.554 -0.657 0.000 3.160 81 T HA -0.015 4.354 4.350 0.032 0.000 0.257 81 T C 0.520 174.972 174.700 -0.413 0.000 1.147 81 T CA 0.771 62.644 62.100 -0.379 0.000 1.064 81 T CB -0.537 68.191 68.868 -0.234 0.000 0.949 81 T HN 0.624 nan 8.240 nan 0.000 0.526 82 Y N -0.364 119.972 120.300 0.060 0.000 2.716 82 Y HA 0.425 4.992 4.550 0.029 0.000 0.260 82 Y C 1.700 177.696 175.900 0.161 0.000 1.141 82 Y CA -1.433 56.737 58.100 0.118 0.000 1.168 82 Y CB -0.434 38.100 38.460 0.123 0.000 1.189 82 Y HN 0.411 nan 8.280 nan 0.000 0.549 83 H N -0.323 118.767 119.070 0.034 0.000 2.495 83 H HA -0.011 4.556 4.556 0.018 0.000 0.287 83 H C 0.235 175.594 175.328 0.052 0.000 1.033 83 H CA 0.148 56.212 56.048 0.026 0.000 1.307 83 H CB 0.488 30.237 29.762 -0.023 0.000 1.401 83 H HN 0.294 nan 8.280 nan 0.000 0.555 84 E N 1.507 121.812 120.200 0.175 0.000 2.452 84 E HA -0.085 4.284 4.350 0.032 0.000 0.261 84 E C 1.335 177.992 176.600 0.095 0.000 0.987 84 E CA 0.024 56.494 56.400 0.116 0.000 0.926 84 E CB 0.688 30.446 29.700 0.097 0.000 0.934 84 E HN 0.467 nan 8.360 nan 0.000 0.452 85 K N 2.015 122.456 120.400 0.069 0.000 2.103 85 K HA -0.158 4.181 4.320 0.032 0.000 0.207 85 K C 1.581 178.207 176.600 0.044 0.000 1.048 85 K CA 1.600 57.915 56.287 0.047 0.000 0.930 85 K CB -0.181 32.340 32.500 0.035 0.000 0.716 85 K HN 0.495 nan 8.250 nan 0.000 0.444 86 G N 0.884 109.715 108.800 0.051 0.000 2.679 86 G HA2 -0.015 3.964 3.960 0.032 0.000 0.212 86 G HA3 -0.015 3.964 3.960 0.032 0.000 0.212 86 G C 1.266 176.203 174.900 0.063 0.000 1.137 86 G CA 0.189 45.318 45.100 0.047 0.000 0.787 86 G HN 0.230 nan 8.290 nan 0.000 0.534 87 L N -0.218 121.061 121.223 0.093 0.000 2.609 87 L HA 0.155 4.514 4.340 0.032 0.000 0.230 87 L C 2.489 179.422 176.870 0.105 0.000 1.087 87 L CA -0.137 54.784 54.840 0.136 0.000 0.874 87 L CB 0.273 42.476 42.059 0.239 0.000 1.114 87 L HN 0.002 nan 8.230 nan 0.000 0.488 88 V N 0.690 120.650 119.914 0.078 0.000 2.295 88 V HA -0.306 3.833 4.120 0.032 0.000 0.246 88 V C 2.582 178.679 176.094 0.005 0.000 1.049 88 V CA 2.003 64.337 62.300 0.058 0.000 1.024 88 V CB -0.412 31.434 31.823 0.038 0.000 0.648 88 V HN 0.426 nan 8.190 nan 0.000 0.447 89 K N 0.191 120.579 120.400 -0.021 0.000 2.026 89 K HA -0.155 4.184 4.320 0.032 0.000 0.208 89 K C 2.169 178.717 176.600 -0.088 0.000 1.048 89 K CA 1.693 57.943 56.287 -0.062 0.000 0.929 89 K CB -0.650 31.819 32.500 -0.052 0.000 0.713 89 K HN 0.488 nan 8.250 nan 0.000 0.439 90 G N 0.319 109.080 108.800 -0.066 0.000 2.422 90 G HA2 -0.265 3.714 3.960 0.032 0.000 0.218 90 G HA3 -0.265 3.714 3.960 0.032 0.000 0.218 90 G C 1.547 176.342 174.900 -0.176 0.000 1.146 90 G CA 0.947 45.994 45.100 -0.088 0.000 0.769 90 G HN 0.450 nan 8.290 nan 0.000 0.547 91 A N -0.168 122.507 122.820 -0.241 0.000 1.898 91 A HA -0.094 4.245 4.320 0.032 0.000 0.216 91 A C 2.583 179.999 177.584 -0.280 0.000 1.181 91 A CA 1.780 53.544 52.037 -0.454 0.000 0.620 91 A CB -1.180 17.473 19.000 -0.579 0.000 0.819 91 A HN 0.506 nan 8.150 nan 0.000 0.442 92 C N -0.498 118.679 119.300 -0.205 0.000 2.432 92 C HA -0.129 4.350 4.460 0.032 0.000 0.277 92 C C 2.773 177.580 174.990 -0.306 0.000 1.249 92 C CA 1.603 60.388 59.018 -0.388 0.000 1.725 92 C CB -1.408 26.017 27.740 -0.524 0.000 2.028 92 C HN 0.678 nan 8.230 nan 0.000 0.477 93 Q N 0.127 119.796 119.800 -0.217 0.000 2.167 93 Q HA -0.200 4.159 4.340 0.032 0.000 0.202 93 Q C 2.170 178.088 176.000 -0.137 0.000 0.970 93 Q CA 1.604 57.311 55.803 -0.160 0.000 0.855 93 Q CB -0.188 28.479 28.738 -0.118 0.000 0.911 93 Q HN 0.573 nan 8.270 nan 0.000 0.438 94 K N 0.603 120.910 120.400 -0.156 0.000 2.026 94 K HA -0.099 4.240 4.320 0.032 0.000 0.208 94 K C 1.940 178.488 176.600 -0.086 0.000 1.048 94 K CA 1.831 58.045 56.287 -0.122 0.000 0.929 94 K CB -0.616 31.771 32.500 -0.187 0.000 0.713 94 K HN -0.007 nan 8.250 nan 0.000 0.439 95 T N 1.368 115.850 114.554 -0.120 0.000 2.684 95 T HA -0.094 4.275 4.350 0.032 0.000 0.267 95 T C 1.704 176.358 174.700 -0.077 0.000 1.036 95 T CA 1.640 63.707 62.100 -0.054 0.000 1.148 95 T CB -0.239 68.601 68.868 -0.047 0.000 0.863 95 T HN 0.138 nan 8.240 nan 0.000 0.436 96 L N 0.611 121.755 121.223 -0.132 0.000 2.046 96 L HA -0.121 4.238 4.340 0.032 0.000 0.208 96 L C 2.863 179.686 176.870 -0.080 0.000 1.077 96 L CA 1.261 56.026 54.840 -0.125 0.000 0.747 96 L CB -0.590 41.382 42.059 -0.145 0.000 0.896 96 L HN 0.281 nan 8.230 nan 0.000 0.432 97 S N -0.346 115.316 115.700 -0.064 0.000 2.368 97 S HA -0.209 4.280 4.470 0.032 0.000 0.225 97 S C 1.637 176.226 174.600 -0.019 0.000 1.030 97 S CA 1.699 59.876 58.200 -0.038 0.000 0.999 97 S CB -0.206 62.976 63.200 -0.030 0.000 0.844 97 S HN 0.389 nan 8.310 nan 0.000 0.459 98 D N 1.227 121.625 120.400 -0.003 0.000 2.117 98 D HA -0.026 4.633 4.640 0.032 0.000 0.197 98 D C 1.769 178.073 176.300 0.007 0.000 0.987 98 D CA 0.979 54.992 54.000 0.022 0.000 0.829 98 D CB -0.389 40.447 40.800 0.062 0.000 0.961 98 D HN 0.397 nan 8.370 nan 0.000 0.460 99 L N -0.260 120.956 121.223 -0.012 0.000 2.552 99 L HA -0.023 4.337 4.340 0.032 0.000 0.227 99 L C 0.225 177.070 176.870 -0.042 0.000 1.146 99 L CA 0.240 55.065 54.840 -0.025 0.000 0.858 99 L CB -0.253 41.779 42.059 -0.045 0.000 0.969 99 L HN -0.018 nan 8.230 nan 0.000 0.451 100 K N -0.184 120.191 120.400 -0.041 0.000 3.117 100 K HA -0.167 4.172 4.320 0.032 0.000 0.269 100 K C -0.655 175.905 176.600 -0.067 0.000 1.098 100 K CA 0.685 56.946 56.287 -0.043 0.000 0.785 100 K CB -2.057 30.425 32.500 -0.029 0.000 1.242 100 K HN 0.234 nan 8.250 nan 0.000 0.491 101 L N -0.312 120.854 121.223 -0.094 0.000 2.322 101 L HA 0.386 4.745 4.340 0.032 0.000 0.269 101 L C 0.835 177.637 176.870 -0.114 0.000 1.012 101 L CA -0.923 53.831 54.840 -0.142 0.000 0.815 101 L CB 1.346 43.269 42.059 -0.226 0.000 1.295 101 L HN 0.009 nan 8.230 nan 0.000 0.438 102 D N -0.246 120.097 120.400 -0.095 0.000 2.379 102 D HA 0.104 4.763 4.640 0.032 0.000 0.208 102 D C -0.692 175.649 176.300 0.069 0.000 1.065 102 D CA 0.667 54.663 54.000 -0.007 0.000 0.848 102 D CB 0.636 41.473 40.800 0.062 0.000 0.949 102 D HN 0.436 nan 8.370 nan 0.000 0.509 103 Y N -1.545 118.685 120.300 -0.116 0.000 2.624 103 Y HA 0.531 5.099 4.550 0.031 0.000 0.334 103 Y C -1.709 174.092 175.900 -0.166 0.000 1.155 103 Y CA -1.398 56.613 58.100 -0.149 0.000 1.046 103 Y CB 0.705 39.081 38.460 -0.139 0.000 1.316 103 Y HN -0.358 nan 8.280 nan 0.000 0.457 104 L N 2.754 123.900 121.223 -0.127 0.000 2.334 104 L HA 0.374 4.733 4.340 0.032 0.000 0.275 104 L C 0.349 177.163 176.870 -0.094 0.000 1.036 104 L CA -0.682 54.038 54.840 -0.199 0.000 0.807 104 L CB 1.399 43.351 42.059 -0.178 0.000 1.231 104 L HN 0.834 nan 8.230 nan 0.000 0.438 105 D N 1.328 121.549 120.400 -0.299 0.000 2.183 105 D HA 0.003 4.662 4.640 0.032 0.000 0.203 105 D C -0.018 176.040 176.300 -0.403 0.000 0.969 105 D CA 1.434 55.129 54.000 -0.509 0.000 0.842 105 D CB 0.606 40.567 40.800 -1.398 0.000 0.957 105 D HN 0.094 nan 8.370 nan 0.000 0.484 106 L N -0.316 120.761 121.223 -0.243 0.000 2.513 106 L HA 0.340 4.699 4.340 0.032 0.000 0.261 106 L C -2.086 174.837 176.870 0.088 0.000 0.945 106 L CA -0.901 53.928 54.840 -0.018 0.000 0.848 106 L CB 2.214 44.352 42.059 0.132 0.000 1.334 106 L HN -0.225 nan 8.230 nan 0.000 0.407 107 Y N 4.848 125.099 120.300 -0.081 0.000 2.361 107 Y HA 0.751 5.319 4.550 0.030 0.000 0.337 107 Y C -1.542 174.318 175.900 -0.067 0.000 0.965 107 Y CA -0.997 57.050 58.100 -0.087 0.000 1.091 107 Y CB 1.576 39.964 38.460 -0.120 0.000 1.182 107 Y HN 0.578 nan 8.280 nan 0.000 0.450 108 L N 6.470 127.504 121.223 -0.314 0.000 2.334 108 L HA 0.543 4.902 4.340 0.032 0.000 0.273 108 L C -0.412 176.232 176.870 -0.378 0.000 1.013 108 L CA -1.114 53.569 54.840 -0.262 0.000 0.816 108 L CB 2.059 44.002 42.059 -0.194 0.000 1.278 108 L HN 0.531 nan 8.230 nan 0.000 0.431 109 I N 1.623 122.067 120.570 -0.210 0.000 2.505 109 I HA -0.045 4.144 4.170 0.032 0.000 0.287 109 I C 1.272 177.388 176.117 -0.003 0.000 1.104 109 I CA 0.159 61.390 61.300 -0.116 0.000 1.387 109 I CB 0.506 38.509 38.000 0.005 0.000 1.404 109 I HN 0.712 nan 8.210 nan 0.000 0.528 110 H N 5.720 124.744 119.070 -0.076 0.000 2.353 110 H HA -0.064 4.510 4.556 0.030 0.000 0.300 110 H C -0.329 174.819 175.328 -0.300 0.000 1.090 110 H CA 1.265 57.252 56.048 -0.102 0.000 1.327 110 H CB 0.428 30.253 29.762 0.105 0.000 1.383 110 H HN 0.537 nan 8.280 nan 0.000 0.508 111 W N -1.510 119.843 121.300 0.088 0.000 3.083 111 W HA 0.259 4.934 4.660 0.026 0.000 0.333 111 W C -1.829 174.673 176.519 -0.027 0.000 1.217 111 W CA -2.058 55.257 57.345 -0.050 0.000 1.170 111 W CB 1.266 30.498 29.460 -0.380 0.000 1.437 111 W HN -0.175 nan 8.180 nan 0.000 0.557 112 P HA -0.068 nan 4.420 nan 0.000 0.233 112 P C 0.583 177.770 177.300 -0.188 0.000 1.167 112 P CA 1.052 63.909 63.100 -0.405 0.000 0.770 112 P CB 0.233 31.289 31.700 -1.073 0.000 0.837 113 T N 0.096 114.448 114.554 -0.336 0.000 2.749 113 T HA 0.497 4.866 4.350 0.032 0.000 0.295 113 T C 0.432 174.621 174.700 -0.851 0.000 0.936 113 T CA -0.586 61.083 62.100 -0.719 0.000 1.060 113 T CB -0.012 68.280 68.868 -0.960 0.000 0.904 113 T HN -0.012 nan 8.240 nan 0.000 0.500 114 G N 4.507 112.998 108.800 -0.514 0.000 2.372 114 G HA2 0.561 4.540 3.960 0.032 0.000 0.283 114 G HA3 0.561 4.540 3.960 0.032 0.000 0.283 114 G C -0.906 173.978 174.900 -0.026 0.000 1.177 114 G CA -0.456 44.271 45.100 -0.622 0.000 0.842 114 G HN 0.598 nan 8.290 nan 0.000 0.503 115 F N 0.303 120.040 119.950 -0.355 0.000 2.507 115 F HA 0.476 5.017 4.527 0.024 0.000 0.327 115 F C 0.759 176.472 175.800 -0.146 0.000 1.068 115 F CA -2.111 55.766 58.000 -0.205 0.000 0.965 115 F CB 1.809 40.649 39.000 -0.266 0.000 1.192 115 F HN 0.371 nan 8.300 nan 0.000 0.476 116 K N 3.973 124.438 120.400 0.109 0.000 2.504 116 K HA 0.019 4.358 4.320 0.032 0.000 0.278 116 K C -2.462 174.154 176.600 0.026 0.000 1.025 116 K CA -0.877 55.436 56.287 0.042 0.000 1.093 116 K CB 0.165 32.676 32.500 0.018 0.000 0.873 116 K HN 0.186 nan 8.250 nan 0.000 0.483 117 P HA 0.202 nan 4.420 nan 0.000 0.272 117 P C -0.175 177.123 177.300 -0.003 0.000 1.223 117 P CA -0.102 62.981 63.100 -0.029 0.000 0.784 117 P CB 1.121 32.819 31.700 -0.003 0.000 0.923 118 G N 1.131 109.925 108.800 -0.010 0.000 2.362 118 G HA2 0.066 4.045 3.960 0.032 0.000 0.288 118 G HA3 0.066 4.045 3.960 0.032 0.000 0.288 118 G C -0.006 174.915 174.900 0.035 0.000 1.305 118 G CA -0.541 44.572 45.100 0.023 0.000 0.910 118 G HN 0.186 nan 8.290 nan 0.000 0.518 119 K N -0.059 120.359 120.400 0.030 0.000 2.217 119 K HA 0.129 4.468 4.320 0.032 0.000 0.202 119 K C 1.098 177.657 176.600 -0.068 0.000 1.051 119 K CA 0.890 57.180 56.287 0.005 0.000 0.952 119 K CB -0.167 32.327 32.500 -0.011 0.000 0.736 119 K HN 0.588 nan 8.250 nan 0.000 0.453 120 E N 0.178 120.371 120.200 -0.013 0.000 2.316 120 E HA 0.009 4.378 4.350 0.032 0.000 0.275 120 E C 0.265 176.969 176.600 0.173 0.000 1.029 120 E CA 0.029 56.433 56.400 0.005 0.000 0.871 120 E CB 0.195 29.932 29.700 0.062 0.000 1.022 120 E HN -0.088 nan 8.360 nan 0.000 0.418 121 F N 3.129 123.162 119.950 0.139 0.000 2.293 121 F HA 0.085 4.630 4.527 0.029 0.000 0.300 121 F C 0.552 176.409 175.800 0.096 0.000 1.086 121 F CA 0.604 58.672 58.000 0.115 0.000 1.375 121 F CB -0.181 38.717 39.000 -0.170 0.000 1.045 121 F HN 0.377 nan 8.300 nan 0.000 0.516 122 F N 1.578 121.793 119.950 0.441 0.000 2.550 122 F HA 0.335 4.883 4.527 0.036 0.000 0.348 122 F C -2.368 173.460 175.800 0.048 0.000 1.219 122 F CA -2.766 55.378 58.000 0.239 0.000 1.203 122 F CB 0.287 39.391 39.000 0.173 0.000 1.436 122 F HN -0.276 nan 8.300 nan 0.000 0.541 123 P HA 0.189 nan 4.420 nan 0.000 0.276 123 P C -0.671 176.601 177.300 -0.046 0.000 1.253 123 P CA 0.262 63.379 63.100 0.029 0.000 0.766 123 P CB 1.333 33.044 31.700 0.019 0.000 0.845 124 L N 3.078 124.290 121.223 -0.018 0.000 2.342 124 L HA 0.412 4.771 4.340 0.032 0.000 0.271 124 L C 0.944 177.792 176.870 -0.037 0.000 1.008 124 L CA -1.090 53.723 54.840 -0.045 0.000 0.818 124 L CB 1.547 43.590 42.059 -0.026 0.000 1.296 124 L HN 0.333 nan 8.230 nan 0.000 0.427 125 D N -0.298 120.073 120.400 -0.049 0.000 2.414 125 D HA 0.023 4.682 4.640 0.032 0.000 0.251 125 D C 0.527 176.810 176.300 -0.030 0.000 1.252 125 D CA -0.353 53.624 54.000 -0.038 0.000 0.999 125 D CB 0.609 41.382 40.800 -0.045 0.000 1.093 125 D HN 0.525 nan 8.370 nan 0.000 0.515 126 E N -1.327 118.858 120.200 -0.025 0.000 2.409 126 E HA -0.101 4.268 4.350 0.032 0.000 0.198 126 E C 0.945 177.532 176.600 -0.022 0.000 1.024 126 E CA 0.890 57.279 56.400 -0.019 0.000 0.861 126 E CB 0.015 29.706 29.700 -0.016 0.000 0.788 126 E HN 0.466 nan 8.360 nan 0.000 0.521 127 S N -1.177 114.506 115.700 -0.028 0.000 2.568 127 S HA 0.246 4.735 4.470 0.032 0.000 0.232 127 S C 1.251 175.828 174.600 -0.037 0.000 0.975 127 S CA 0.362 58.544 58.200 -0.030 0.000 0.949 127 S CB 0.648 63.829 63.200 -0.032 0.000 0.829 127 S HN 0.300 nan 8.310 nan 0.000 0.479 128 G N 1.608 110.384 108.800 -0.040 0.000 2.157 128 G HA2 -0.217 3.762 3.960 0.032 0.000 0.248 128 G HA3 -0.217 3.762 3.960 0.032 0.000 0.248 128 G C -0.265 174.594 174.900 -0.068 0.000 0.979 128 G CA -0.084 44.988 45.100 -0.047 0.000 0.650 128 G HN 0.575 nan 8.290 nan 0.000 0.529 129 N N 0.152 118.807 118.700 -0.074 0.000 2.518 129 N HA 0.391 5.150 4.740 0.032 0.000 0.283 129 N C 0.381 175.817 175.510 -0.123 0.000 1.119 129 N CA -0.208 52.783 53.050 -0.098 0.000 0.983 129 N CB 2.342 40.776 38.487 -0.088 0.000 1.139 129 N HN 0.159 nan 8.380 nan 0.000 0.465 130 V N 2.191 121.998 119.914 -0.177 0.000 2.763 130 V HA -0.007 4.132 4.120 0.032 0.000 0.306 130 V C -0.081 175.883 176.094 -0.217 0.000 1.059 130 V CA -0.145 61.986 62.300 -0.281 0.000 1.138 130 V CB 0.856 32.358 31.823 -0.535 0.000 0.940 130 V HN 0.312 nan 8.190 nan 0.000 0.489 131 V N 9.677 129.467 119.914 -0.206 0.000 2.368 131 V HA 0.312 4.451 4.120 0.032 0.000 0.266 131 V C -2.016 174.025 176.094 -0.088 0.000 1.045 131 V CA -1.383 60.844 62.300 -0.121 0.000 0.899 131 V CB 0.970 32.748 31.823 -0.076 0.000 1.006 131 V HN 0.851 nan 8.190 nan 0.000 0.470 132 P HA 0.271 nan 4.420 nan 0.000 0.274 132 P C -0.355 176.959 177.300 0.023 0.000 1.256 132 P CA -0.282 62.822 63.100 0.007 0.000 0.795 132 P CB 0.648 32.187 31.700 -0.269 0.000 1.038 133 S N -0.874 114.872 115.700 0.077 0.000 2.638 133 S HA 0.384 4.873 4.470 0.032 0.000 0.298 133 S C 0.202 174.820 174.600 0.029 0.000 1.111 133 S CA -0.558 57.666 58.200 0.040 0.000 1.027 133 S CB 0.700 63.925 63.200 0.043 0.000 1.064 133 S HN 0.443 nan 8.310 nan 0.000 0.525 134 D N 0.062 120.474 120.400 0.020 0.000 2.352 134 D HA 0.089 4.748 4.640 0.032 0.000 0.236 134 D C 0.868 177.193 176.300 0.043 0.000 1.148 134 D CA -0.235 53.774 54.000 0.014 0.000 0.844 134 D CB -1.011 39.792 40.800 0.005 0.000 0.933 134 D HN 0.630 nan 8.370 nan 0.000 0.507 135 T N -1.396 113.202 114.554 0.072 0.000 2.860 135 T HA 0.364 4.733 4.350 0.032 0.000 0.299 135 T C 0.181 174.952 174.700 0.117 0.000 1.045 135 T CA -0.874 61.289 62.100 0.105 0.000 1.071 135 T CB 0.883 69.844 68.868 0.155 0.000 0.985 135 T HN 0.401 nan 8.240 nan 0.000 0.537 136 N N -0.083 118.687 118.700 0.117 0.000 2.357 136 N HA 0.433 5.192 4.740 0.032 0.000 0.284 136 N C 0.500 176.081 175.510 0.120 0.000 1.236 136 N CA -1.120 51.992 53.050 0.102 0.000 0.774 136 N CB 0.932 39.460 38.487 0.069 0.000 1.534 136 N HN 0.460 nan 8.380 nan 0.000 0.478 137 I N 0.144 120.777 120.570 0.105 0.000 2.208 137 I HA -0.242 3.947 4.170 0.032 0.000 0.245 137 I C 1.645 177.871 176.117 0.181 0.000 1.097 137 I CA 1.195 62.581 61.300 0.143 0.000 1.363 137 I CB -0.235 37.824 38.000 0.099 0.000 1.051 137 I HN 0.537 nan 8.210 nan 0.000 0.413 138 L N -0.066 121.240 121.223 0.138 0.000 2.093 138 L HA -0.200 4.159 4.340 0.032 0.000 0.208 138 L C 2.080 179.058 176.870 0.179 0.000 1.085 138 L CA 1.135 56.074 54.840 0.164 0.000 0.755 138 L CB -0.646 41.477 42.059 0.106 0.000 0.904 138 L HN 0.255 nan 8.230 nan 0.000 0.435 139 D N -0.592 119.883 120.400 0.125 0.000 2.149 139 D HA -0.123 4.536 4.640 0.032 0.000 0.201 139 D C 2.170 178.525 176.300 0.092 0.000 0.972 139 D CA 1.430 55.489 54.000 0.099 0.000 0.835 139 D CB -0.106 40.740 40.800 0.076 0.000 0.966 139 D HN 0.229 nan 8.370 nan 0.000 0.476 140 T N 0.328 114.940 114.554 0.095 0.000 2.746 140 T HA -0.166 4.203 4.350 0.032 0.000 0.267 140 T C 1.659 176.397 174.700 0.062 0.000 1.039 140 T CA 0.674 62.792 62.100 0.031 0.000 1.142 140 T CB -0.278 68.537 68.868 -0.088 0.000 0.866 140 T HN 0.370 nan 8.240 nan 0.000 0.444 141 W N 1.911 123.201 121.300 -0.017 0.000 2.338 141 W HA -0.156 4.517 4.660 0.021 0.000 0.304 141 W C 2.546 179.074 176.519 0.015 0.000 1.212 141 W CA 1.215 58.555 57.345 -0.008 0.000 1.264 141 W CB -0.390 29.079 29.460 0.015 0.000 1.142 141 W HN 0.304 nan 8.180 nan 0.000 0.512 142 A N 0.787 123.644 122.820 0.061 0.000 1.933 142 A HA -0.106 4.233 4.320 0.032 0.000 0.218 142 A C 2.107 179.631 177.584 -0.099 0.000 1.175 142 A CA 2.509 54.534 52.037 -0.020 0.000 0.628 142 A CB -1.231 17.800 19.000 0.052 0.000 0.814 142 A HN 0.311 nan 8.150 nan 0.000 0.444 143 A N -0.931 121.841 122.820 -0.079 0.000 1.930 143 A HA -0.062 4.277 4.320 0.032 0.000 0.217 143 A C 2.150 179.642 177.584 -0.153 0.000 1.175 143 A CA 1.717 53.705 52.037 -0.082 0.000 0.627 143 A CB -0.445 18.533 19.000 -0.036 0.000 0.815 143 A HN 0.434 nan 8.150 nan 0.000 0.443 144 M N -0.248 119.191 119.600 -0.267 0.000 2.117 144 M HA -0.154 4.345 4.480 0.032 0.000 0.262 144 M C 1.855 177.895 176.300 -0.434 0.000 1.065 144 M CA 1.488 56.563 55.300 -0.375 0.000 1.114 144 M CB -1.428 30.795 32.600 -0.627 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.066 119.972 120.200 -0.490 0.000 2.118 145 E HA -0.238 4.131 4.350 0.032 0.000 0.195 145 E C 1.909 178.432 176.600 -0.129 0.000 0.992 145 E CA 1.237 57.474 56.400 -0.270 0.000 0.804 145 E CB -0.181 29.468 29.700 -0.087 0.000 0.741 145 E HN 0.564 nan 8.360 nan 0.000 0.458 146 E N 0.895 121.027 120.200 -0.113 0.000 2.153 146 E HA -0.191 4.178 4.350 0.032 0.000 0.194 146 E C 1.991 178.531 176.600 -0.101 0.000 0.988 146 E CA 0.645 57.004 56.400 -0.069 0.000 0.811 146 E CB 0.003 29.670 29.700 -0.055 0.000 0.746 146 E HN 0.229 nan 8.360 nan 0.000 0.466 147 L N -0.027 121.108 121.223 -0.147 0.000 2.083 147 L HA -0.165 4.194 4.340 0.032 0.000 0.209 147 L C 2.423 179.181 176.870 -0.187 0.000 1.083 147 L CA 0.635 55.380 54.840 -0.160 0.000 0.752 147 L CB -0.385 41.573 42.059 -0.168 0.000 0.899 147 L HN 0.109 nan 8.230 nan 0.000 0.433 148 V N -0.465 119.290 119.914 -0.265 0.000 2.307 148 V HA -0.258 3.881 4.120 0.032 0.000 0.245 148 V C 2.053 178.037 176.094 -0.183 0.000 1.045 148 V CA 1.808 63.905 62.300 -0.338 0.000 1.024 148 V CB -0.521 30.840 31.823 -0.771 0.000 0.651 148 V HN 0.404 nan 8.190 nan 0.000 0.449 149 D N 0.027 120.379 120.400 -0.080 0.000 2.218 149 D HA -0.144 4.515 4.640 0.032 0.000 0.204 149 D C 2.000 178.282 176.300 -0.031 0.000 0.976 149 D CA 1.081 55.086 54.000 0.009 0.000 0.853 149 D CB -0.070 40.768 40.800 0.064 0.000 0.939 149 D HN 0.588 nan 8.370 nan 0.000 0.481 150 E N -0.792 119.371 120.200 -0.062 0.000 2.479 150 E HA 0.220 4.589 4.350 0.032 0.000 0.193 150 E C 1.187 177.742 176.600 -0.075 0.000 1.049 150 E CA 0.256 56.619 56.400 -0.062 0.000 0.870 150 E CB 0.577 30.237 29.700 -0.066 0.000 0.944 150 E HN 0.219 nan 8.360 nan 0.000 0.492 151 G N 1.006 109.750 108.800 -0.094 0.000 2.159 151 G HA2 -0.284 3.695 3.960 0.032 0.000 0.256 151 G HA3 -0.284 3.695 3.960 0.032 0.000 0.256 151 G C 0.787 175.630 174.900 -0.094 0.000 0.977 151 G CA 0.240 45.279 45.100 -0.103 0.000 0.652 151 G HN 0.186 nan 8.290 nan 0.000 0.531 152 L N -0.040 121.118 121.223 -0.107 0.000 2.156 152 L HA 0.367 4.726 4.340 0.032 0.000 0.208 152 L C 1.600 178.405 176.870 -0.109 0.000 1.095 152 L CA 2.009 56.782 54.840 -0.112 0.000 0.770 152 L CB -0.004 41.956 42.059 -0.166 0.000 0.914 152 L HN 0.894 nan 8.230 nan 0.000 0.439 153 V N -5.639 114.194 119.914 -0.134 0.000 2.971 153 V HA 0.459 4.598 4.120 0.032 0.000 0.309 153 V C 0.526 176.538 176.094 -0.136 0.000 1.130 153 V CA -0.910 61.318 62.300 -0.121 0.000 0.964 153 V CB 2.124 33.852 31.823 -0.157 0.000 1.029 153 V HN -0.077 nan 8.190 nan 0.000 0.427 154 K N 2.063 122.402 120.400 -0.102 0.000 2.262 154 K HA 0.553 4.892 4.320 0.032 0.000 0.200 154 K C 0.578 177.099 176.600 -0.133 0.000 1.049 154 K CA 1.350 57.559 56.287 -0.130 0.000 0.979 154 K CB 0.778 33.214 32.500 -0.107 0.000 0.773 154 K HN 1.139 nan 8.250 nan 0.000 0.474 155 A N 1.278 124.033 122.820 -0.109 0.000 2.572 155 A HA 0.670 5.009 4.320 0.032 0.000 0.295 155 A C -0.898 176.649 177.584 -0.060 0.000 1.072 155 A CA -0.918 51.075 52.037 -0.073 0.000 0.691 155 A CB 1.221 20.241 19.000 0.034 0.000 1.291 155 A HN 0.179 nan 8.150 nan 0.000 0.404 156 I N -1.081 119.461 120.570 -0.047 0.000 2.785 156 I HA 1.006 5.195 4.170 0.032 0.000 0.302 156 I C 0.183 176.413 176.117 0.188 0.000 1.069 156 I CA -0.800 60.491 61.300 -0.016 0.000 1.045 156 I CB 2.300 40.126 38.000 -0.290 0.000 1.236 156 I HN 0.964 nan 8.210 nan 0.000 0.429 157 G N 3.525 112.441 108.800 0.193 0.000 2.706 157 G HA2 0.701 4.680 3.960 0.032 0.000 0.307 157 G HA3 0.701 4.680 3.960 0.032 0.000 0.307 157 G C -1.294 173.622 174.900 0.026 0.000 1.307 157 G CA -0.799 44.400 45.100 0.164 0.000 0.790 157 G HN 0.980 nan 8.290 nan 0.000 0.503 158 I N -2.786 117.656 120.570 -0.212 0.000 3.145 158 I HA 0.901 5.090 4.170 0.032 0.000 0.313 158 I C -0.890 175.051 176.117 -0.295 0.000 1.122 158 I CA -1.101 59.896 61.300 -0.504 0.000 0.987 158 I CB 2.216 39.435 38.000 -1.301 0.000 1.236 158 I HN 0.647 nan 8.210 nan 0.000 0.453 159 S N 2.016 117.594 115.700 -0.203 0.000 2.546 159 S HA 0.423 4.912 4.470 0.032 0.000 0.272 159 S C -0.352 174.257 174.600 0.014 0.000 1.140 159 S CA -0.478 57.678 58.200 -0.072 0.000 0.920 159 S CB 0.871 63.987 63.200 -0.141 0.000 1.083 159 S HN 0.929 nan 8.310 nan 0.000 0.476 160 N N 1.202 119.902 118.700 0.000 0.000 2.741 160 N HA -0.149 4.610 4.740 0.032 0.000 0.250 160 N C -1.172 174.404 175.510 0.110 0.000 1.115 160 N CA 0.852 53.878 53.050 -0.040 0.000 0.724 160 N CB -1.462 36.630 38.487 -0.659 0.000 1.090 160 N HN 0.447 nan 8.380 nan 0.000 0.558 161 F N 1.830 121.724 119.950 -0.093 0.000 2.404 161 F HA 0.268 4.812 4.527 0.029 0.000 0.345 161 F C 1.425 177.205 175.800 -0.034 0.000 1.110 161 F CA -1.236 56.713 58.000 -0.084 0.000 1.130 161 F CB 0.679 39.627 39.000 -0.087 0.000 1.129 161 F HN 0.083 nan 8.300 nan 0.000 0.500 162 N N 1.853 120.571 118.700 0.030 0.000 2.379 162 N HA 0.003 4.762 4.740 0.032 0.000 0.260 162 N C 1.180 176.660 175.510 -0.050 0.000 1.254 162 N CA -0.095 52.966 53.050 0.017 0.000 0.958 162 N CB -0.022 38.435 38.487 -0.050 0.000 1.208 162 N HN 0.662 nan 8.380 nan 0.000 0.532 163 H N -0.384 118.505 119.070 -0.301 0.000 2.457 163 H HA 0.002 4.579 4.556 0.034 0.000 0.294 163 H C 1.312 176.359 175.328 -0.467 0.000 1.064 163 H CA 1.119 56.834 56.048 -0.556 0.000 1.330 163 H CB -0.297 28.845 29.762 -1.034 0.000 1.395 163 H HN 0.499 nan 8.280 nan 0.000 0.541 164 L N 0.451 121.099 121.223 -0.958 0.000 2.141 164 L HA -0.136 4.223 4.340 0.032 0.000 0.209 164 L C 2.809 179.499 176.870 -0.301 0.000 1.094 164 L CA 1.123 55.569 54.840 -0.657 0.000 0.763 164 L CB -0.341 41.374 42.059 -0.573 0.000 0.908 164 L HN 0.275 nan 8.230 nan 0.000 0.437 165 Q N -0.614 119.059 119.800 -0.212 0.000 2.123 165 Q HA -0.131 4.228 4.340 0.032 0.000 0.199 165 Q C 2.375 178.438 176.000 0.104 0.000 0.966 165 Q CA 1.136 56.888 55.803 -0.084 0.000 0.845 165 Q CB -0.068 28.536 28.738 -0.224 0.000 0.907 165 Q HN 0.328 nan 8.270 nan 0.000 0.439 166 V N 1.351 121.336 119.914 0.119 0.000 2.287 166 V HA -0.296 3.843 4.120 0.032 0.000 0.248 166 V C 2.195 178.319 176.094 0.050 0.000 1.053 166 V CA 2.194 64.558 62.300 0.108 0.000 1.027 166 V CB -0.602 31.355 31.823 0.224 0.000 0.646 166 V HN 0.427 nan 8.190 nan 0.000 0.447 167 E N -0.204 120.022 120.200 0.043 0.000 2.118 167 E HA -0.300 4.069 4.350 0.032 0.000 0.195 167 E C 2.243 178.834 176.600 -0.015 0.000 0.992 167 E CA 1.878 58.307 56.400 0.048 0.000 0.804 167 E CB -0.188 29.502 29.700 -0.018 0.000 0.741 167 E HN 0.601 nan 8.360 nan 0.000 0.458 168 M N 0.457 120.031 119.600 -0.044 0.000 2.108 168 M HA -0.206 4.293 4.480 0.032 0.000 0.261 168 M C 2.004 178.274 176.300 -0.051 0.000 1.066 168 M CA 1.647 56.923 55.300 -0.040 0.000 1.107 168 M CB -0.106 32.472 32.600 -0.035 0.000 1.356 168 M HN 0.184 nan 8.290 nan 0.000 0.406 169 I N 0.331 120.839 120.570 -0.103 0.000 2.202 169 I HA -0.321 3.868 4.170 0.032 0.000 0.242 169 I C 2.243 178.251 176.117 -0.181 0.000 1.091 169 I CA 1.174 62.331 61.300 -0.238 0.000 1.368 169 I CB -0.495 37.167 38.000 -0.563 0.000 1.058 169 I HN 0.368 nan 8.210 nan 0.000 0.410 170 L N 0.599 121.745 121.223 -0.128 0.000 2.127 170 L HA -0.219 4.140 4.340 0.032 0.000 0.211 170 L C 1.576 178.428 176.870 -0.031 0.000 1.089 170 L CA 1.202 56.000 54.840 -0.069 0.000 0.757 170 L CB -0.692 41.352 42.059 -0.026 0.000 0.899 170 L HN 0.360 nan 8.230 nan 0.000 0.434 171 N N -0.038 118.649 118.700 -0.021 0.000 2.336 171 N HA -0.012 4.747 4.740 0.032 0.000 0.189 171 N C 0.435 175.945 175.510 0.000 0.000 1.113 171 N CA 0.266 53.313 53.050 -0.004 0.000 0.858 171 N CB 0.053 38.540 38.487 -0.000 0.000 0.970 171 N HN 0.233 nan 8.380 nan 0.000 0.471 172 K N 2.141 122.541 120.400 0.000 0.000 2.419 172 K HA 0.032 4.371 4.320 0.032 0.000 0.282 172 K C -1.528 175.088 176.600 0.027 0.000 1.056 172 K CA -1.141 55.161 56.287 0.024 0.000 1.035 172 K CB 1.031 33.561 32.500 0.050 0.000 0.921 172 K HN -0.093 nan 8.250 nan 0.000 0.472 173 P HA -0.131 nan 4.420 nan 0.000 0.215 173 P C 0.665 177.976 177.300 0.019 0.000 1.153 173 P CA 1.128 64.239 63.100 0.017 0.000 0.853 173 P CB 0.183 31.891 31.700 0.014 0.000 0.788 174 G N -0.798 108.018 108.800 0.028 0.000 3.440 174 G HA2 0.152 4.131 3.960 0.032 0.000 0.263 174 G HA3 0.152 4.131 3.960 0.032 0.000 0.263 174 G C 0.078 175.004 174.900 0.042 0.000 1.236 174 G CA -0.300 44.815 45.100 0.026 0.000 0.927 174 G HN 0.160 nan 8.290 nan 0.000 0.530 175 L N 0.459 121.717 121.223 0.058 0.000 2.615 175 L HA 0.106 4.465 4.340 0.032 0.000 0.284 175 L C 1.216 178.112 176.870 0.044 0.000 1.237 175 L CA 0.444 55.345 54.840 0.103 0.000 0.905 175 L CB 0.690 42.800 42.059 0.085 0.000 1.149 175 L HN -0.039 nan 8.230 nan 0.000 0.499 176 K N 4.280 124.712 120.400 0.052 0.000 2.262 176 K HA 0.154 4.493 4.320 0.032 0.000 0.200 176 K C -0.569 175.790 176.600 -0.401 0.000 1.058 176 K CA 0.931 57.110 56.287 -0.181 0.000 0.974 176 K CB 0.191 32.580 32.500 -0.186 0.000 0.910 176 K HN 0.535 nan 8.250 nan 0.000 0.484 177 Y N 1.116 121.523 120.300 0.177 0.000 2.373 177 Y HA 0.325 4.892 4.550 0.029 0.000 0.336 177 Y C -0.068 176.039 175.900 0.345 0.000 0.979 177 Y CA -0.973 57.243 58.100 0.194 0.000 1.080 177 Y CB 1.664 40.198 38.460 0.123 0.000 1.190 177 Y HN -0.299 nan 8.280 nan 0.000 0.446 178 K N 4.517 125.114 120.400 0.328 0.000 2.295 178 K HA 0.238 4.577 4.320 0.032 0.000 0.270 178 K C -2.505 174.266 176.600 0.285 0.000 1.011 178 K CA -1.644 54.767 56.287 0.208 0.000 0.953 178 K CB 0.287 32.831 32.500 0.075 0.000 0.956 178 K HN 0.280 nan 8.250 nan 0.000 0.477 179 P HA -0.066 nan 4.420 nan 0.000 0.264 179 P C -0.507 176.838 177.300 0.075 0.000 1.193 179 P CA 0.287 63.434 63.100 0.078 0.000 0.763 179 P CB 0.979 32.494 31.700 -0.310 0.000 0.810 180 A N 3.578 126.470 122.820 0.119 0.000 1.975 180 A HA 0.167 4.506 4.320 0.032 0.000 0.215 180 A C 0.723 178.328 177.584 0.034 0.000 1.170 180 A CA 1.206 53.288 52.037 0.076 0.000 0.656 180 A CB 0.048 19.106 19.000 0.097 0.000 0.821 180 A HN 0.432 nan 8.150 nan 0.000 0.449 181 V N 0.157 120.084 119.914 0.022 0.000 2.888 181 V HA 0.376 4.515 4.120 0.032 0.000 0.309 181 V C -1.515 174.556 176.094 -0.039 0.000 1.114 181 V CA -0.993 61.308 62.300 0.002 0.000 0.940 181 V CB 2.050 33.892 31.823 0.031 0.000 1.021 181 V HN 0.379 nan 8.190 nan 0.000 0.426 182 N N 2.873 121.552 118.700 -0.035 0.000 2.443 182 N HA 0.307 5.066 4.740 0.032 0.000 0.269 182 N C -0.790 174.718 175.510 -0.003 0.000 0.985 182 N CA -0.357 52.666 53.050 -0.045 0.000 0.921 182 N CB 1.886 40.362 38.487 -0.018 0.000 1.195 182 N HN 0.808 nan 8.380 nan 0.000 0.492 183 Q N 4.686 124.493 119.800 0.012 0.000 2.331 183 Q HA 0.485 4.844 4.340 0.032 0.000 0.257 183 Q C -0.608 175.454 176.000 0.102 0.000 0.957 183 Q CA -0.552 55.300 55.803 0.080 0.000 0.923 183 Q CB 0.519 29.327 28.738 0.115 0.000 1.212 183 Q HN 0.735 nan 8.270 nan 0.000 0.443 184 I N -0.244 120.312 120.570 -0.024 0.000 2.969 184 I HA 0.549 4.738 4.170 0.032 0.000 0.307 184 I C -0.657 174.957 176.117 -0.838 0.000 1.149 184 I CA -1.229 59.903 61.300 -0.279 0.000 1.008 184 I CB 2.082 39.999 38.000 -0.138 0.000 1.232 184 I HN 0.533 nan 8.210 nan 0.000 0.435 185 E N 2.552 121.965 120.200 -1.310 0.000 2.384 185 E HA 0.286 4.655 4.350 0.032 0.000 0.266 185 E C -1.472 174.819 176.600 -0.515 0.000 1.012 185 E CA -0.120 55.617 56.400 -1.104 0.000 0.901 185 E CB 1.000 30.321 29.700 -0.632 0.000 0.967 185 E HN 0.737 nan 8.360 nan 0.000 0.435 186 C N 5.291 124.388 119.300 -0.339 0.000 3.046 186 C HA 0.581 5.060 4.460 0.032 0.000 0.388 186 C C -1.796 173.109 174.990 -0.143 0.000 1.041 186 C CA -0.362 58.473 59.018 -0.306 0.000 1.241 186 C CB 0.087 27.705 27.740 -0.203 0.000 1.638 186 C HN 1.065 nan 8.230 nan 0.000 0.539 187 H N 2.260 121.384 119.070 0.090 0.000 2.876 187 H HA 0.467 5.042 4.556 0.032 0.000 0.284 187 H C -2.986 172.489 175.328 0.246 0.000 1.445 187 H CA -1.126 55.026 56.048 0.173 0.000 1.141 187 H CB -0.096 29.722 29.762 0.093 0.000 1.816 187 H HN 0.085 nan 8.280 nan 0.000 0.511 188 P HA -0.113 nan 4.420 nan 0.000 0.221 188 P C 0.296 177.870 177.300 0.458 0.000 1.145 188 P CA 1.371 64.639 63.100 0.281 0.000 0.795 188 P CB -0.007 31.705 31.700 0.019 0.000 0.775 189 Y N -1.956 118.703 120.300 0.599 0.000 2.482 189 Y HA 0.341 4.910 4.550 0.031 0.000 0.270 189 Y C 1.045 177.170 175.900 0.374 0.000 1.152 189 Y CA -0.568 57.837 58.100 0.508 0.000 1.292 189 Y CB -0.229 38.603 38.460 0.620 0.000 1.070 189 Y HN -0.132 nan 8.280 nan 0.000 0.528 190 L N 0.480 121.832 121.223 0.214 0.000 2.457 190 L HA 0.282 4.641 4.340 0.032 0.000 0.259 190 L C 0.884 177.668 176.870 -0.143 0.000 1.377 190 L CA 0.069 54.867 54.840 -0.071 0.000 0.887 190 L CB 0.296 42.170 42.059 -0.308 0.000 1.085 190 L HN 0.070 nan 8.230 nan 0.000 0.509 191 T N -2.128 112.434 114.554 0.013 0.000 3.088 191 T HA 0.020 4.389 4.350 0.032 0.000 0.259 191 T C 0.689 175.356 174.700 -0.055 0.000 1.122 191 T CA 0.398 62.510 62.100 0.019 0.000 1.095 191 T CB -0.125 68.809 68.868 0.110 0.000 0.930 191 T HN 0.538 nan 8.240 nan 0.000 0.508 192 Q N 0.026 119.788 119.800 -0.063 0.000 2.475 192 Q HA -0.221 4.138 4.340 0.032 0.000 0.280 192 Q C 0.583 176.534 176.000 -0.082 0.000 1.234 192 Q CA 0.953 56.713 55.803 -0.073 0.000 0.873 192 Q CB -1.833 26.848 28.738 -0.096 0.000 1.256 192 Q HN 0.681 nan 8.270 nan 0.000 0.475 193 E N 0.622 120.770 120.200 -0.088 0.000 2.058 193 E HA -0.153 4.216 4.350 0.032 0.000 0.194 193 E C 1.747 178.242 176.600 -0.175 0.000 0.997 193 E CA 1.713 58.046 56.400 -0.111 0.000 0.801 193 E CB 0.080 29.722 29.700 -0.097 0.000 0.746 193 E HN 0.419 nan 8.360 nan 0.000 0.450 194 K N -0.192 120.034 120.400 -0.290 0.000 2.062 194 K HA -0.087 4.252 4.320 0.032 0.000 0.205 194 K C 2.052 178.398 176.600 -0.423 0.000 1.051 194 K CA 0.742 56.673 56.287 -0.594 0.000 0.941 194 K CB -0.115 31.626 32.500 -1.265 0.000 0.719 194 K HN 0.047 nan 8.250 nan 0.000 0.440 195 L N 1.460 122.616 121.223 -0.112 0.000 2.109 195 L HA -0.055 4.304 4.340 0.032 0.000 0.207 195 L C 1.838 178.791 176.870 0.139 0.000 1.086 195 L CA 1.370 56.330 54.840 0.202 0.000 0.760 195 L CB -0.145 42.059 42.059 0.242 0.000 0.910 195 L HN 0.118 nan 8.230 nan 0.000 0.437 196 I N -0.901 119.679 120.570 0.017 0.000 2.179 196 I HA -0.332 3.857 4.170 0.032 0.000 0.242 196 I C 2.492 178.604 176.117 -0.009 0.000 1.088 196 I CA 1.306 62.600 61.300 -0.009 0.000 1.357 196 I CB -0.291 37.670 38.000 -0.064 0.000 1.051 196 I HN 0.369 nan 8.210 nan 0.000 0.409 197 Q N -0.349 119.430 119.800 -0.034 0.000 2.096 197 Q HA -0.277 4.082 4.340 0.032 0.000 0.204 197 Q C 2.163 178.170 176.000 0.011 0.000 0.982 197 Q CA 2.159 57.940 55.803 -0.037 0.000 0.850 197 Q CB -0.355 28.337 28.738 -0.077 0.000 0.901 197 Q HN 0.535 nan 8.270 nan 0.000 0.422 198 Y N 0.351 120.638 120.300 -0.022 0.000 2.070 198 Y HA -0.337 4.232 4.550 0.031 0.000 0.280 198 Y C 2.305 178.233 175.900 0.047 0.000 1.148 198 Y CA 1.631 59.766 58.100 0.058 0.000 1.125 198 Y CB -0.627 37.955 38.460 0.203 0.000 0.975 198 Y HN 0.135 nan 8.280 nan 0.000 0.492 199 C N 0.772 120.096 119.300 0.040 0.000 2.413 199 C HA -0.223 4.256 4.460 0.032 0.000 0.276 199 C C 2.636 177.548 174.990 -0.130 0.000 1.248 199 C CA 1.566 60.546 59.018 -0.063 0.000 1.742 199 C CB -1.233 26.544 27.740 0.061 0.000 2.017 199 C HN 0.653 nan 8.230 nan 0.000 0.481 200 Q N 0.852 120.600 119.800 -0.087 0.000 2.167 200 Q HA -0.156 4.203 4.340 0.032 0.000 0.202 200 Q C 2.373 178.307 176.000 -0.109 0.000 0.970 200 Q CA 1.872 57.624 55.803 -0.086 0.000 0.855 200 Q CB -0.308 28.390 28.738 -0.068 0.000 0.911 200 Q HN 0.862 nan 8.270 nan 0.000 0.438 201 S N 0.384 116.001 115.700 -0.139 0.000 2.447 201 S HA -0.056 4.433 4.470 0.032 0.000 0.233 201 S C 1.521 176.015 174.600 -0.176 0.000 1.006 201 S CA 0.706 58.821 58.200 -0.141 0.000 0.957 201 S CB 0.103 63.223 63.200 -0.133 0.000 0.773 201 S HN 0.110 nan 8.310 nan 0.000 0.507 202 K N 0.797 121.049 120.400 -0.248 0.000 2.387 202 K HA 0.294 4.633 4.320 0.032 0.000 0.198 202 K C 1.215 177.734 176.600 -0.135 0.000 1.022 202 K CA 0.516 56.666 56.287 -0.228 0.000 1.128 202 K CB -0.170 32.119 32.500 -0.351 0.000 0.853 202 K HN 0.564 nan 8.250 nan 0.000 0.523 203 G N 2.080 110.816 108.800 -0.106 0.000 2.176 203 G HA2 -0.257 3.722 3.960 0.032 0.000 0.252 203 G HA3 -0.257 3.722 3.960 0.032 0.000 0.252 203 G C 0.022 174.889 174.900 -0.055 0.000 1.024 203 G CA 0.004 45.063 45.100 -0.067 0.000 0.755 203 G HN 0.309 nan 8.290 nan 0.000 0.507 204 I N 0.533 121.062 120.570 -0.068 0.000 2.354 204 I HA 0.366 4.555 4.170 0.032 0.000 0.292 204 I C 0.786 176.880 176.117 -0.040 0.000 0.989 204 I CA -1.163 60.108 61.300 -0.048 0.000 1.188 204 I CB 1.794 39.760 38.000 -0.056 0.000 1.342 204 I HN -0.126 nan 8.210 nan 0.000 0.457 205 V N 7.317 127.214 119.914 -0.028 0.000 2.614 205 V HA 0.132 4.271 4.120 0.032 0.000 0.291 205 V C 0.262 176.343 176.094 -0.022 0.000 1.049 205 V CA -0.370 61.912 62.300 -0.030 0.000 1.038 205 V CB 1.507 33.312 31.823 -0.031 0.000 0.980 205 V HN 0.378 nan 8.190 nan 0.000 0.481 206 V N 4.358 124.255 119.914 -0.027 0.000 2.427 206 V HA 0.364 4.503 4.120 0.032 0.000 0.286 206 V C 0.342 176.428 176.094 -0.012 0.000 1.034 206 V CA -0.325 61.963 62.300 -0.020 0.000 0.893 206 V CB 1.836 33.639 31.823 -0.033 0.000 0.982 206 V HN 0.968 nan 8.190 nan 0.000 0.452 207 T N 4.412 118.976 114.554 0.017 0.000 2.767 207 T HA 0.605 4.974 4.350 0.032 0.000 0.284 207 T C 0.144 174.869 174.700 0.042 0.000 0.973 207 T CA -0.234 61.899 62.100 0.054 0.000 0.996 207 T CB 1.427 70.365 68.868 0.118 0.000 0.927 207 T HN 0.873 nan 8.240 nan 0.000 0.456 208 A N 3.852 126.690 122.820 0.030 0.000 2.269 208 A HA 0.617 4.956 4.320 0.032 0.000 0.302 208 A C -0.372 177.291 177.584 0.132 0.000 1.266 208 A CA -0.665 51.375 52.037 0.006 0.000 0.894 208 A CB -0.261 18.725 19.000 -0.025 0.000 1.147 208 A HN 0.816 nan 8.150 nan 0.000 0.537 209 Y N 0.929 121.283 120.300 0.090 0.000 2.519 209 Y HA 0.579 5.148 4.550 0.031 0.000 0.324 209 Y C 0.573 176.585 175.900 0.187 0.000 1.214 209 Y CA -1.475 56.708 58.100 0.138 0.000 1.260 209 Y CB 0.343 38.890 38.460 0.145 0.000 1.311 209 Y HN 0.766 nan 8.280 nan 0.000 0.505 210 S N 1.255 117.296 115.700 0.570 0.000 3.559 210 S HA -0.131 4.358 4.470 0.032 0.000 0.369 210 S C -1.781 173.016 174.600 0.327 0.000 0.987 210 S CA 0.678 59.142 58.200 0.439 0.000 1.187 210 S CB -1.351 62.177 63.200 0.547 0.000 0.914 210 S HN 0.851 nan 8.310 nan 0.000 0.480 211 P HA -0.004 nan 4.420 nan 0.000 0.226 211 P C 0.940 178.332 177.300 0.153 0.000 1.153 211 P CA 0.733 63.963 63.100 0.216 0.000 0.777 211 P CB -0.021 31.776 31.700 0.161 0.000 0.794 212 L N -1.780 119.506 121.223 0.104 0.000 2.607 212 L HA 0.369 4.728 4.340 0.032 0.000 0.228 212 L C 1.477 178.339 176.870 -0.013 0.000 1.123 212 L CA 0.514 55.378 54.840 0.039 0.000 0.890 212 L CB -0.857 41.227 42.059 0.041 0.000 1.103 212 L HN 0.054 nan 8.230 nan 0.000 0.468 213 G N -0.131 108.643 108.800 -0.043 0.000 2.143 213 G HA2 -0.337 3.642 3.960 0.032 0.000 0.249 213 G HA3 -0.337 3.642 3.960 0.032 0.000 0.249 213 G C 0.529 175.450 174.900 0.036 0.000 0.981 213 G CA 0.334 45.375 45.100 -0.098 0.000 0.665 213 G HN 0.309 nan 8.290 nan 0.000 0.528 214 S N -0.161 115.576 115.700 0.063 0.000 3.447 214 S HA -0.158 4.331 4.470 0.032 0.000 0.371 214 S C 0.123 174.696 174.600 -0.046 0.000 0.951 214 S CA 1.132 59.350 58.200 0.031 0.000 1.269 214 S CB -0.269 63.022 63.200 0.152 0.000 0.919 214 S HN 0.676 nan 8.310 nan 0.000 0.516 215 P HA -0.078 nan 4.420 nan 0.000 0.225 215 P C 0.655 177.883 177.300 -0.121 0.000 1.148 215 P CA 1.288 64.361 63.100 -0.045 0.000 0.779 215 P CB -0.135 31.547 31.700 -0.031 0.000 0.780 216 D N -0.452 119.821 120.400 -0.212 0.000 2.388 216 D HA -0.007 4.652 4.640 0.032 0.000 0.221 216 D C 0.576 176.620 176.300 -0.427 0.000 1.133 216 D CA -0.423 53.413 54.000 -0.275 0.000 0.831 216 D CB -0.408 40.222 40.800 -0.284 0.000 0.962 216 D HN 0.248 nan 8.370 nan 0.000 0.502 217 R N 1.439 121.645 120.500 -0.490 0.000 2.494 217 R HA 0.018 4.377 4.340 0.032 0.000 0.291 217 R C -1.633 174.202 176.300 -0.774 0.000 0.953 217 R CA -0.616 55.013 56.100 -0.785 0.000 1.098 217 R CB -0.176 29.658 30.300 -0.777 0.000 0.911 217 R HN -0.137 nan 8.270 nan 0.000 0.407 218 P HA -0.127 nan 4.420 nan 0.000 0.228 218 P C 0.025 177.257 177.300 -0.113 0.000 1.151 218 P CA 1.057 63.979 63.100 -0.297 0.000 0.770 218 P CB -0.143 31.508 31.700 -0.082 0.000 0.786 219 W N -1.646 119.710 121.300 0.095 0.000 2.991 219 W HA 0.691 5.371 4.660 0.033 0.000 0.391 219 W C 0.084 176.666 176.519 0.105 0.000 1.054 219 W CA -0.961 56.438 57.345 0.090 0.000 1.856 219 W CB -1.148 28.369 29.460 0.096 0.000 1.132 219 W HN -0.150 nan 8.180 nan 0.000 0.601 220 A N 2.524 125.345 122.820 0.003 0.000 2.531 220 A HA 0.359 4.698 4.320 0.032 0.000 0.236 220 A C 0.343 178.014 177.584 0.144 0.000 1.062 220 A CA 0.209 52.307 52.037 0.102 0.000 0.760 220 A CB 0.299 19.301 19.000 0.004 0.000 0.995 220 A HN 0.137 nan 8.150 nan 0.000 0.501 221 K N 2.748 123.255 120.400 0.178 0.000 2.259 221 K HA 0.397 4.736 4.320 0.032 0.000 0.252 221 K C -2.171 174.484 176.600 0.092 0.000 0.936 221 K CA -2.322 54.043 56.287 0.130 0.000 0.810 221 K CB 1.483 34.071 32.500 0.146 0.000 1.143 221 K HN 0.333 nan 8.250 nan 0.000 0.427 222 P HA -0.180 nan 4.420 nan 0.000 0.220 222 P C 0.713 178.023 177.300 0.017 0.000 1.148 222 P CA 1.244 64.363 63.100 0.032 0.000 0.803 222 P CB 0.372 32.083 31.700 0.020 0.000 0.782 223 E N -0.322 119.888 120.200 0.017 0.000 2.502 223 E HA -0.042 4.327 4.350 0.032 0.000 0.194 223 E C -0.183 176.387 176.600 -0.050 0.000 1.062 223 E CA 0.263 56.654 56.400 -0.016 0.000 0.867 223 E CB -0.730 28.963 29.700 -0.012 0.000 0.888 223 E HN 0.173 nan 8.360 nan 0.000 0.510 224 D N 3.428 123.827 120.400 -0.003 0.000 2.423 224 D HA 0.153 4.812 4.640 0.032 0.000 0.238 224 D C -2.103 174.075 176.300 -0.203 0.000 1.142 224 D CA -1.446 52.517 54.000 -0.061 0.000 0.884 224 D CB 0.362 41.294 40.800 0.220 0.000 1.199 224 D HN 0.053 nan 8.370 nan 0.000 0.438 225 P HA 0.035 nan 4.420 nan 0.000 0.267 225 P C -0.645 176.627 177.300 -0.046 0.000 1.200 225 P CA -0.046 62.790 63.100 -0.440 0.000 0.772 225 P CB 0.519 31.657 31.700 -0.936 0.000 0.855 226 S N 2.304 118.057 115.700 0.088 0.000 2.733 226 S HA 0.275 4.764 4.470 0.032 0.000 0.307 226 S C 0.972 175.670 174.600 0.163 0.000 1.127 226 S CA -0.678 57.608 58.200 0.144 0.000 1.097 226 S CB -0.251 62.984 63.200 0.059 0.000 1.003 226 S HN 0.295 nan 8.310 nan 0.000 0.477 227 L N 4.242 125.530 121.223 0.108 0.000 2.012 227 L HA -0.106 4.253 4.340 0.032 0.000 0.210 227 L C 2.098 178.946 176.870 -0.036 0.000 1.073 227 L CA 1.534 56.314 54.840 -0.101 0.000 0.748 227 L CB -0.330 41.563 42.059 -0.275 0.000 0.891 227 L HN 0.666 nan 8.230 nan 0.000 0.431 228 L N -0.819 120.397 121.223 -0.011 0.000 2.275 228 L HA -0.138 4.221 4.340 0.032 0.000 0.215 228 L C 1.880 178.750 176.870 0.000 0.000 1.119 228 L CA 0.641 55.478 54.840 -0.006 0.000 0.790 228 L CB -0.201 41.858 42.059 -0.001 0.000 0.919 228 L HN 0.237 nan 8.230 nan 0.000 0.443 229 E N -0.858 119.347 120.200 0.009 0.000 2.476 229 E HA 0.032 4.401 4.350 0.032 0.000 0.196 229 E C -0.088 176.512 176.600 0.001 0.000 1.029 229 E CA 0.016 56.418 56.400 0.003 0.000 0.896 229 E CB -0.030 29.670 29.700 0.001 0.000 1.012 229 E HN 0.203 nan 8.360 nan 0.000 0.475 230 D N 2.235 122.640 120.400 0.009 0.000 2.382 230 D HA -0.005 4.654 4.640 0.032 0.000 0.259 230 D C -1.439 174.846 176.300 -0.025 0.000 1.224 230 D CA -1.692 52.305 54.000 -0.004 0.000 0.894 230 D CB 1.470 42.283 40.800 0.022 0.000 1.127 230 D HN -0.065 nan 8.370 nan 0.000 0.487 231 P HA -0.099 nan 4.420 nan 0.000 0.222 231 P C 1.037 178.326 177.300 -0.018 0.000 1.147 231 P CA 0.750 63.834 63.100 -0.025 0.000 0.790 231 P CB 0.424 32.106 31.700 -0.030 0.000 0.780 232 R N -0.311 120.162 120.500 -0.045 0.000 2.090 232 R HA 0.046 4.405 4.340 0.032 0.000 0.228 232 R C 2.547 178.893 176.300 0.077 0.000 1.110 232 R CA 1.065 57.165 56.100 0.001 0.000 0.973 232 R CB -0.700 29.538 30.300 -0.104 0.000 0.869 232 R HN 0.248 nan 8.270 nan 0.000 0.440 233 I N 0.907 121.511 120.570 0.057 0.000 2.353 233 I HA -0.207 3.982 4.170 0.032 0.000 0.248 233 I C 2.565 178.711 176.117 0.049 0.000 1.119 233 I CA 0.992 62.339 61.300 0.079 0.000 1.417 233 I CB -0.314 37.715 38.000 0.048 0.000 1.078 233 I HN 0.115 nan 8.210 nan 0.000 0.421 234 K N 1.677 122.092 120.400 0.025 0.000 2.074 234 K HA -0.233 4.106 4.320 0.032 0.000 0.209 234 K C 2.198 178.812 176.600 0.024 0.000 1.048 234 K CA 1.760 58.058 56.287 0.017 0.000 0.926 234 K CB -0.093 32.410 32.500 0.004 0.000 0.713 234 K HN 0.328 nan 8.250 nan 0.000 0.444 235 A N 1.135 123.973 122.820 0.030 0.000 1.930 235 A HA -0.100 4.239 4.320 0.032 0.000 0.217 235 A C 2.049 179.659 177.584 0.042 0.000 1.175 235 A CA 1.214 53.268 52.037 0.028 0.000 0.627 235 A CB -0.430 18.587 19.000 0.028 0.000 0.815 235 A HN 0.323 nan 8.150 nan 0.000 0.443 236 I N -0.201 120.414 120.570 0.074 0.000 2.226 236 I HA -0.282 3.907 4.170 0.032 0.000 0.245 236 I C 2.971 179.189 176.117 0.168 0.000 1.100 236 I CA 1.045 62.416 61.300 0.120 0.000 1.374 236 I CB -0.351 37.728 38.000 0.131 0.000 1.057 236 I HN 0.356 nan 8.210 nan 0.000 0.413 237 A N 0.807 123.691 122.820 0.107 0.000 1.902 237 A HA -0.179 4.160 4.320 0.032 0.000 0.217 237 A C 2.548 180.155 177.584 0.039 0.000 1.181 237 A CA 1.913 53.994 52.037 0.073 0.000 0.623 237 A CB -0.861 18.152 19.000 0.022 0.000 0.818 237 A HN 0.434 nan 8.150 nan 0.000 0.443 238 A N -0.408 122.422 122.820 0.016 0.000 1.933 238 A HA -0.168 4.171 4.320 0.032 0.000 0.218 238 A C 2.122 179.688 177.584 -0.030 0.000 1.175 238 A CA 1.927 53.958 52.037 -0.010 0.000 0.628 238 A CB -0.444 18.550 19.000 -0.010 0.000 0.814 238 A HN 0.547 nan 8.150 nan 0.000 0.444 239 K N -1.158 119.214 120.400 -0.047 0.000 2.147 239 K HA -0.175 4.164 4.320 0.032 0.000 0.205 239 K C 1.178 177.640 176.600 -0.230 0.000 1.049 239 K CA 1.381 57.583 56.287 -0.142 0.000 0.936 239 K CB -0.198 32.197 32.500 -0.175 0.000 0.722 239 K HN 0.658 nan 8.250 nan 0.000 0.446 240 H N -0.283 118.769 119.070 -0.030 0.000 2.551 240 H HA 0.055 4.630 4.556 0.032 0.000 0.271 240 H C -0.067 175.178 175.328 -0.138 0.000 0.984 240 H CA 0.163 56.174 56.048 -0.061 0.000 1.164 240 H CB -0.054 29.667 29.762 -0.067 0.000 1.437 240 H HN 0.364 nan 8.280 nan 0.000 0.550 241 N N 1.472 120.155 118.700 -0.028 0.000 2.725 241 N HA -0.164 4.595 4.740 0.032 0.000 0.251 241 N C -0.840 174.597 175.510 -0.123 0.000 1.031 241 N CA 0.233 53.247 53.050 -0.060 0.000 0.720 241 N CB -0.136 38.324 38.487 -0.046 0.000 0.930 241 N HN 0.144 nan 8.380 nan 0.000 0.543 242 K N -0.130 120.177 120.400 -0.157 0.000 2.395 242 K HA 0.426 4.765 4.320 0.032 0.000 0.245 242 K C 0.377 176.900 176.600 -0.128 0.000 1.017 242 K CA -0.422 55.718 56.287 -0.245 0.000 0.852 242 K CB 1.081 33.238 32.500 -0.572 0.000 1.311 242 K HN 0.218 nan 8.250 nan 0.000 0.452 243 T N -2.675 111.817 114.554 -0.103 0.000 2.849 243 T HA 0.084 4.453 4.350 0.032 0.000 0.284 243 T C 1.533 176.219 174.700 -0.023 0.000 1.004 243 T CA 0.146 62.220 62.100 -0.044 0.000 1.021 243 T CB 0.668 69.523 68.868 -0.022 0.000 1.013 243 T HN 0.652 nan 8.240 nan 0.000 0.527 244 T N -0.442 114.109 114.554 -0.004 0.000 2.720 244 T HA -0.142 4.227 4.350 0.032 0.000 0.268 244 T C 2.325 177.038 174.700 0.022 0.000 1.037 244 T CA 1.224 63.330 62.100 0.011 0.000 1.144 244 T CB -1.130 67.742 68.868 0.006 0.000 0.864 244 T HN 0.871 nan 8.240 nan 0.000 0.444 245 A N 1.696 124.529 122.820 0.022 0.000 1.908 245 A HA -0.163 4.176 4.320 0.032 0.000 0.218 245 A C 2.491 180.110 177.584 0.058 0.000 1.181 245 A CA 1.882 53.943 52.037 0.039 0.000 0.627 245 A CB -0.965 18.058 19.000 0.040 0.000 0.818 245 A HN 0.689 nan 8.150 nan 0.000 0.445 246 Q N -0.631 119.197 119.800 0.046 0.000 2.084 246 Q HA -0.123 4.236 4.340 0.032 0.000 0.202 246 Q C 2.135 178.245 176.000 0.184 0.000 0.978 246 Q CA 1.653 57.505 55.803 0.082 0.000 0.844 246 Q CB -0.372 28.359 28.738 -0.010 0.000 0.898 246 Q HN 0.498 nan 8.270 nan 0.000 0.426 247 V N 1.001 121.003 119.914 0.147 0.000 2.343 247 V HA -0.252 3.887 4.120 0.032 0.000 0.247 247 V C 2.113 178.290 176.094 0.138 0.000 1.051 247 V CA 1.541 63.952 62.300 0.185 0.000 1.036 247 V CB -0.438 31.450 31.823 0.108 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.871 120.413 121.223 0.101 0.000 2.201 248 L HA -0.137 4.222 4.340 0.032 0.000 0.212 248 L C 2.200 179.160 176.870 0.149 0.000 1.105 248 L CA 1.377 56.292 54.840 0.126 0.000 0.775 248 L CB -0.389 41.718 42.059 0.080 0.000 0.913 248 L HN 0.306 nan 8.230 nan 0.000 0.440 249 I N -0.909 119.720 120.570 0.099 0.000 2.480 249 I HA -0.171 4.018 4.170 0.032 0.000 0.251 249 I C 2.674 178.777 176.117 -0.024 0.000 1.124 249 I CA 0.485 61.810 61.300 0.042 0.000 1.444 249 I CB -0.092 37.921 38.000 0.022 0.000 1.098 249 I HN 0.119 nan 8.210 nan 0.000 0.428 250 R N 1.058 121.545 120.500 -0.022 0.000 2.115 250 R HA -0.187 4.172 4.340 0.032 0.000 0.230 250 R C 2.135 178.384 176.300 -0.085 0.000 1.111 250 R CA 1.362 57.360 56.100 -0.170 0.000 0.976 250 R CB -0.782 29.318 30.300 -0.333 0.000 0.870 250 R HN 0.250 nan 8.270 nan 0.000 0.445 251 F N 2.447 122.323 119.950 -0.123 0.000 2.043 251 F HA -0.103 4.443 4.527 0.032 0.000 0.297 251 F C -1.009 174.734 175.800 -0.096 0.000 1.121 251 F CA 1.381 59.323 58.000 -0.097 0.000 1.199 251 F CB -1.186 37.787 39.000 -0.044 0.000 0.968 251 F HN 0.090 nan 8.300 nan 0.000 0.478 252 P HA -0.176 nan 4.420 nan 0.000 0.219 252 P C 1.993 179.142 177.300 -0.252 0.000 1.150 252 P CA 1.933 64.811 63.100 -0.369 0.000 0.814 252 P CB -0.392 31.188 31.700 -0.200 0.000 0.787 253 M N -0.477 119.003 119.600 -0.200 0.000 2.149 253 M HA -0.180 4.319 4.480 0.032 0.000 0.261 253 M C 2.175 178.362 176.300 -0.189 0.000 1.064 253 M CA 1.846 57.028 55.300 -0.196 0.000 1.102 253 M CB -0.898 31.546 32.600 -0.262 0.000 1.369 253 M HN -0.018 nan 8.290 nan 0.000 0.408 254 Q N -0.229 119.452 119.800 -0.199 0.000 2.482 254 Q HA -0.012 4.347 4.340 0.032 0.000 0.209 254 Q C 1.082 176.984 176.000 -0.163 0.000 0.961 254 Q CA 0.449 56.153 55.803 -0.165 0.000 0.945 254 Q CB 0.134 28.788 28.738 -0.140 0.000 1.012 254 Q HN 0.514 nan 8.270 nan 0.000 0.515 255 R N 0.327 120.700 120.500 -0.213 0.000 2.427 255 R HA 0.085 4.444 4.340 0.032 0.000 0.262 255 R C 0.012 176.220 176.300 -0.153 0.000 0.943 255 R CA -0.120 55.858 56.100 -0.204 0.000 1.081 255 R CB 0.068 30.185 30.300 -0.304 0.000 1.166 255 R HN 0.119 nan 8.270 nan 0.000 0.534 256 N N 0.876 119.497 118.700 -0.132 0.000 2.754 256 N HA -0.159 4.600 4.740 0.032 0.000 0.248 256 N C -1.129 174.323 175.510 -0.097 0.000 1.093 256 N CA 0.601 53.590 53.050 -0.101 0.000 0.699 256 N CB -1.018 37.420 38.487 -0.082 0.000 1.016 256 N HN 0.229 nan 8.380 nan 0.000 0.552 257 L N -0.793 120.362 121.223 -0.114 0.000 2.352 257 L HA 0.641 5.000 4.340 0.032 0.000 0.269 257 L C 0.770 177.601 176.870 -0.065 0.000 1.034 257 L CA -1.336 53.448 54.840 -0.092 0.000 0.806 257 L CB 1.398 43.385 42.059 -0.121 0.000 1.244 257 L HN -0.211 nan 8.230 nan 0.000 0.447 258 V N 1.664 121.563 119.914 -0.026 0.000 2.686 258 V HA 0.421 4.560 4.120 0.032 0.000 0.295 258 V C -0.063 176.052 176.094 0.035 0.000 1.057 258 V CA -0.428 61.886 62.300 0.024 0.000 1.012 258 V CB 2.029 33.891 31.823 0.066 0.000 1.006 258 V HN 0.477 nan 8.190 nan 0.000 0.477 259 V N 5.762 125.705 119.914 0.049 0.000 2.888 259 V HA 0.620 4.759 4.120 0.032 0.000 0.309 259 V C -0.621 175.511 176.094 0.065 0.000 1.114 259 V CA -0.557 61.774 62.300 0.051 0.000 0.940 259 V CB 2.089 33.920 31.823 0.013 0.000 1.021 259 V HN 0.803 nan 8.190 nan 0.000 0.426 260 I N 4.059 124.686 120.570 0.094 0.000 2.956 260 I HA 0.540 4.729 4.170 0.032 0.000 0.311 260 I C -2.586 173.606 176.117 0.124 0.000 1.436 260 I CA -1.752 59.594 61.300 0.077 0.000 0.872 260 I CB 1.288 39.326 38.000 0.064 0.000 2.099 260 I HN 0.374 nan 8.210 nan 0.000 0.624 261 P HA 0.012 nan 4.420 nan 0.000 0.268 261 P C -0.641 176.724 177.300 0.109 0.000 1.205 261 P CA 0.108 63.287 63.100 0.132 0.000 0.771 261 P CB 1.213 32.998 31.700 0.141 0.000 0.858 262 K N 2.027 122.471 120.400 0.072 0.000 2.159 262 K HA 0.484 4.823 4.320 0.032 0.000 0.266 262 K C -0.935 175.661 176.600 -0.007 0.000 0.975 262 K CA -0.420 55.879 56.287 0.019 0.000 0.865 262 K CB 1.064 33.561 32.500 -0.005 0.000 1.087 262 K HN 0.488 nan 8.250 nan 0.000 0.446 263 S N 2.046 117.726 115.700 -0.033 0.000 2.550 263 S HA 0.355 4.844 4.470 0.032 0.000 0.270 263 S C -0.104 174.456 174.600 -0.067 0.000 1.145 263 S CA -0.490 57.684 58.200 -0.043 0.000 0.852 263 S CB 1.222 64.415 63.200 -0.011 0.000 1.119 263 S HN 0.413 nan 8.310 nan 0.000 0.465 264 V N 0.615 120.491 119.914 -0.064 0.000 3.528 264 V HA 0.434 4.573 4.120 0.032 0.000 0.294 264 V C 0.384 176.450 176.094 -0.046 0.000 1.404 264 V CA 0.091 62.355 62.300 -0.061 0.000 1.065 264 V CB 0.017 31.803 31.823 -0.061 0.000 0.904 264 V HN 0.701 nan 8.190 nan 0.000 0.435 265 T N 3.636 118.168 114.554 -0.036 0.000 2.727 265 T HA 0.349 4.718 4.350 0.032 0.000 0.298 265 T C -1.684 173.009 174.700 -0.011 0.000 0.942 265 T CA -0.614 61.472 62.100 -0.022 0.000 0.997 265 T CB 1.518 70.376 68.868 -0.017 0.000 0.917 265 T HN 0.211 nan 8.240 nan 0.000 0.487 266 P HA -0.176 nan 4.420 nan 0.000 0.216 266 P C 1.588 178.901 177.300 0.022 0.000 1.153 266 P CA 0.736 63.836 63.100 -0.000 0.000 0.858 266 P CB 0.267 31.965 31.700 -0.003 0.000 0.789 267 E N 0.047 120.259 120.200 0.021 0.000 2.106 267 E HA -0.202 4.167 4.350 0.032 0.000 0.192 267 E C 1.960 178.590 176.600 0.050 0.000 0.984 267 E CA 1.130 57.550 56.400 0.033 0.000 0.806 267 E CB -0.113 29.600 29.700 0.022 0.000 0.750 267 E HN 0.187 nan 8.360 nan 0.000 0.458 268 R N -0.010 120.515 120.500 0.042 0.000 2.090 268 R HA 0.018 4.377 4.340 0.032 0.000 0.228 268 R C 2.651 179.012 176.300 0.103 0.000 1.110 268 R CA 1.099 57.234 56.100 0.059 0.000 0.973 268 R CB -0.233 30.089 30.300 0.035 0.000 0.869 268 R HN 0.222 nan 8.270 nan 0.000 0.440 269 I N 0.804 121.425 120.570 0.085 0.000 2.163 269 I HA -0.323 3.866 4.170 0.032 0.000 0.243 269 I C 2.597 178.884 176.117 0.285 0.000 1.085 269 I CA 1.527 62.903 61.300 0.128 0.000 1.347 269 I CB -0.404 37.589 38.000 -0.013 0.000 1.044 269 I HN 0.214 nan 8.210 nan 0.000 0.408 270 A N 0.201 123.138 122.820 0.195 0.000 1.873 270 A HA -0.262 4.077 4.320 0.032 0.000 0.215 270 A C 2.332 180.048 177.584 0.220 0.000 1.186 270 A CA 1.855 54.019 52.037 0.212 0.000 0.616 270 A CB -0.699 18.377 19.000 0.127 0.000 0.823 270 A HN 0.530 nan 8.150 nan 0.000 0.442 271 E N 0.069 120.364 120.200 0.159 0.000 2.085 271 E HA -0.267 4.102 4.350 0.032 0.000 0.194 271 E C 1.468 178.159 176.600 0.153 0.000 0.994 271 E CA 1.584 58.060 56.400 0.126 0.000 0.801 271 E CB -0.227 29.521 29.700 0.081 0.000 0.743 271 E HN 0.527 nan 8.360 nan 0.000 0.453 272 N N -0.248 118.572 118.700 0.200 0.000 2.381 272 N HA -0.125 4.634 4.740 0.032 0.000 0.182 272 N C 1.193 176.824 175.510 0.202 0.000 1.025 272 N CA 0.648 53.819 53.050 0.202 0.000 0.888 272 N CB -0.317 38.324 38.487 0.256 0.000 0.965 272 N HN 0.224 nan 8.380 nan 0.000 0.438 273 F N 1.255 121.252 119.950 0.078 0.000 2.615 273 F HA 0.144 4.690 4.527 0.031 0.000 0.297 273 F C 0.519 176.375 175.800 0.093 0.000 1.124 273 F CA 0.359 58.336 58.000 -0.040 0.000 1.451 273 F CB 0.251 39.151 39.000 -0.166 0.000 1.103 273 F HN -0.202 nan 8.300 nan 0.000 0.569 274 K N 1.066 121.550 120.400 0.141 0.000 2.502 274 K HA 0.187 4.526 4.320 0.032 0.000 0.244 274 K C 0.382 177.035 176.600 0.089 0.000 1.249 274 K CA 0.079 56.439 56.287 0.123 0.000 1.193 274 K CB 0.160 32.734 32.500 0.124 0.000 1.674 274 K HN 0.172 nan 8.250 nan 0.000 0.302 275 V N -2.730 117.172 119.914 -0.020 0.000 3.252 275 V HA 0.216 4.355 4.120 0.032 0.000 0.320 275 V C 0.474 176.367 176.094 -0.335 0.000 1.459 275 V CA -0.196 62.062 62.300 -0.070 0.000 1.095 275 V CB -0.600 31.084 31.823 -0.232 0.000 0.997 275 V HN 0.301 nan 8.190 nan 0.000 0.469 276 F N 2.415 122.308 119.950 -0.096 0.000 2.727 276 F HA 0.327 4.873 4.527 0.031 0.000 0.302 276 F C 1.581 177.353 175.800 -0.047 0.000 1.097 276 F CA 0.414 58.339 58.000 -0.125 0.000 1.330 276 F CB 0.501 39.398 39.000 -0.171 0.000 1.084 276 F HN 0.395 nan 8.300 nan 0.000 0.578 277 D N -0.282 120.227 120.400 0.181 0.000 2.462 277 D HA 0.086 4.745 4.640 0.032 0.000 0.221 277 D C -0.066 176.380 176.300 0.243 0.000 1.173 277 D CA -0.029 54.077 54.000 0.176 0.000 0.831 277 D CB -0.529 40.368 40.800 0.161 0.000 1.001 277 D HN 0.183 nan 8.370 nan 0.000 0.499 278 F N -0.963 118.968 119.950 -0.031 0.000 2.686 278 F HA 0.731 5.277 4.527 0.032 0.000 0.311 278 F C -1.568 174.179 175.800 -0.089 0.000 1.128 278 F CA -1.437 56.537 58.000 -0.042 0.000 0.946 278 F CB 1.406 40.376 39.000 -0.051 0.000 1.336 278 F HN -0.180 nan 8.300 nan 0.000 0.457 279 E N 2.293 122.351 120.200 -0.237 0.000 2.256 279 E HA 0.548 4.917 4.350 0.032 0.000 0.268 279 E C -1.707 174.733 176.600 -0.268 0.000 0.877 279 E CA -0.858 55.338 56.400 -0.340 0.000 0.757 279 E CB 1.918 31.544 29.700 -0.123 0.000 1.183 279 E HN 0.847 nan 8.360 nan 0.000 0.418 280 L N 3.302 124.325 121.223 -0.334 0.000 2.416 280 L HA 0.200 4.559 4.340 0.032 0.000 0.272 280 L C 0.724 177.591 176.870 -0.006 0.000 1.161 280 L CA -0.277 54.476 54.840 -0.146 0.000 0.845 280 L CB 0.957 42.953 42.059 -0.106 0.000 1.119 280 L HN 0.612 nan 8.230 nan 0.000 0.464 281 S N 0.963 116.724 115.700 0.101 0.000 2.608 281 S HA 0.024 4.513 4.470 0.032 0.000 0.261 281 S C 1.275 175.897 174.600 0.037 0.000 1.314 281 S CA -0.050 58.194 58.200 0.073 0.000 0.992 281 S CB 1.439 64.696 63.200 0.095 0.000 0.935 281 S HN 0.680 nan 8.310 nan 0.000 0.564 282 S N 0.273 115.986 115.700 0.022 0.000 2.374 282 S HA -0.234 4.255 4.470 0.032 0.000 0.227 282 S C 1.982 176.589 174.600 0.011 0.000 1.037 282 S CA 1.940 60.147 58.200 0.012 0.000 1.024 282 S CB -0.827 62.376 63.200 0.005 0.000 0.861 282 S HN 0.808 nan 8.310 nan 0.000 0.456 283 Q N 1.318 121.127 119.800 0.014 0.000 2.079 283 Q HA -0.097 4.262 4.340 0.032 0.000 0.200 283 Q C 1.580 177.577 176.000 -0.005 0.000 0.974 283 Q CA 2.221 58.026 55.803 0.004 0.000 0.840 283 Q CB -0.712 28.031 28.738 0.009 0.000 0.898 283 Q HN 0.532 nan 8.270 nan 0.000 0.430 284 D N -0.664 119.750 120.400 0.023 0.000 2.104 284 D HA -0.186 4.473 4.640 0.032 0.000 0.194 284 D C 1.749 178.023 176.300 -0.043 0.000 0.994 284 D CA 1.343 55.351 54.000 0.013 0.000 0.830 284 D CB -0.117 40.737 40.800 0.090 0.000 0.959 284 D HN 0.310 nan 8.370 nan 0.000 0.452 285 M N 0.459 120.066 119.600 0.011 0.000 2.086 285 M HA -0.102 4.397 4.480 0.032 0.000 0.261 285 M C 2.293 178.607 176.300 0.024 0.000 1.067 285 M CA 1.189 56.533 55.300 0.073 0.000 1.116 285 M CB -1.395 31.262 32.600 0.094 0.000 1.348 285 M HN -0.036 nan 8.290 nan 0.000 0.407 286 T N 0.624 115.168 114.554 -0.017 0.000 2.746 286 T HA -0.123 4.246 4.350 0.032 0.000 0.267 286 T C 1.850 176.468 174.700 -0.137 0.000 1.039 286 T CA 2.023 64.096 62.100 -0.046 0.000 1.142 286 T CB -0.301 68.547 68.868 -0.033 0.000 0.866 286 T HN 0.413 nan 8.240 nan 0.000 0.444 287 T N 2.346 116.784 114.554 -0.193 0.000 2.708 287 T HA 0.020 4.389 4.350 0.032 0.000 0.266 287 T C 1.998 176.229 174.700 -0.780 0.000 1.037 287 T CA 0.949 62.826 62.100 -0.371 0.000 1.146 287 T CB -0.488 68.232 68.868 -0.247 0.000 0.865 287 T HN 0.234 nan 8.240 nan 0.000 0.435 288 L N 0.382 121.223 121.223 -0.636 0.000 2.042 288 L HA -0.064 4.295 4.340 0.032 0.000 0.210 288 L C 2.468 179.040 176.870 -0.497 0.000 1.076 288 L CA 1.148 55.515 54.840 -0.788 0.000 0.749 288 L CB -0.600 40.812 42.059 -1.078 0.000 0.893 288 L HN 0.238 nan 8.230 nan 0.000 0.432 289 L N -0.436 120.682 121.223 -0.174 0.000 2.131 289 L HA -0.184 4.175 4.340 0.032 0.000 0.210 289 L C 2.736 179.602 176.870 -0.007 0.000 1.092 289 L CA 1.380 56.260 54.840 0.066 0.000 0.759 289 L CB -0.537 41.588 42.059 0.109 0.000 0.903 289 L HN 0.398 nan 8.230 nan 0.000 0.435 290 S N -1.430 114.185 115.700 -0.140 0.000 2.515 290 S HA -0.139 4.350 4.470 0.032 0.000 0.231 290 S C 1.571 176.239 174.600 0.113 0.000 0.987 290 S CA 0.424 58.592 58.200 -0.053 0.000 0.936 290 S CB -0.439 62.709 63.200 -0.087 0.000 0.766 290 S HN 0.374 nan 8.310 nan 0.000 0.528 291 Y N 2.042 122.399 120.300 0.095 0.000 2.529 291 Y HA 0.370 4.939 4.550 0.031 0.000 0.290 291 Y C 0.974 177.013 175.900 0.232 0.000 1.177 291 Y CA -1.608 56.591 58.100 0.164 0.000 1.305 291 Y CB -1.538 37.054 38.460 0.219 0.000 1.047 291 Y HN 0.333 nan 8.280 nan 0.000 0.522 292 N N 2.215 121.104 118.700 0.315 0.000 2.412 292 N HA -0.068 4.691 4.740 0.032 0.000 0.254 292 N C 0.887 176.533 175.510 0.226 0.000 1.232 292 N CA 0.296 53.513 53.050 0.278 0.000 0.880 292 N CB 0.430 39.023 38.487 0.176 0.000 1.076 292 N HN 0.408 nan 8.380 nan 0.000 0.458 293 R N 1.410 122.059 120.500 0.248 0.000 2.549 293 R HA 0.259 4.618 4.340 0.032 0.000 0.361 293 R C -0.372 176.060 176.300 0.221 0.000 0.969 293 R CA -0.549 55.658 56.100 0.179 0.000 1.158 293 R CB -0.344 30.012 30.300 0.094 0.000 1.456 293 R HN 0.402 nan 8.270 nan 0.000 0.540 294 N N 0.823 119.654 118.700 0.220 0.000 2.727 294 N HA -0.209 4.550 4.740 0.032 0.000 0.249 294 N C -1.505 174.159 175.510 0.256 0.000 1.048 294 N CA 1.328 54.486 53.050 0.180 0.000 0.714 294 N CB -1.140 37.424 38.487 0.130 0.000 0.959 294 N HN 0.510 nan 8.380 nan 0.000 0.544 295 W N 1.649 123.036 121.300 0.144 0.000 2.294 295 W HA 0.408 5.088 4.660 0.034 0.000 0.314 295 W C 0.303 176.966 176.519 0.240 0.000 1.044 295 W CA -0.871 56.580 57.345 0.176 0.000 1.284 295 W CB 0.562 30.133 29.460 0.184 0.000 1.231 295 W HN -0.006 nan 8.180 nan 0.000 0.419 296 R N 5.094 125.293 120.500 -0.501 0.000 2.294 296 R HA 0.353 4.712 4.340 0.032 0.000 0.319 296 R C 0.059 176.011 176.300 -0.581 0.000 0.984 296 R CA -0.303 55.544 56.100 -0.421 0.000 0.861 296 R CB 1.677 31.788 30.300 -0.315 0.000 1.104 296 R HN 0.563 nan 8.270 nan 0.000 0.451 297 V N 3.339 123.051 119.914 -0.338 0.000 2.649 297 V HA -0.051 4.088 4.120 0.032 0.000 0.248 297 V C 0.178 176.505 176.094 0.389 0.000 1.054 297 V CA 0.968 63.239 62.300 -0.050 0.000 1.073 297 V CB 0.451 32.361 31.823 0.144 0.000 0.699 297 V HN 0.761 nan 8.190 nan 0.000 0.463 298 C N 1.870 121.404 119.300 0.391 0.000 2.176 298 C HA 0.806 5.285 4.460 0.032 0.000 0.329 298 C C 0.445 175.657 174.990 0.370 0.000 1.113 298 C CA -0.676 58.662 59.018 0.533 0.000 1.562 298 C CB -1.258 26.928 27.740 0.743 0.000 2.040 298 C HN 0.530 nan 8.230 nan 0.000 0.460 299 A N 3.303 126.187 122.820 0.108 0.000 2.606 299 A HA 0.908 5.247 4.320 0.032 0.000 0.293 299 A C -1.799 175.671 177.584 -0.191 0.000 1.082 299 A CA -0.430 51.695 52.037 0.147 0.000 0.685 299 A CB 1.234 20.321 19.000 0.145 0.000 1.284 299 A HN 0.640 nan 8.150 nan 0.000 0.408 300 L N 1.721 122.904 121.223 -0.066 0.000 2.596 300 L HA 0.431 4.790 4.340 0.032 0.000 0.265 300 L C 0.265 177.018 176.870 -0.196 0.000 0.962 300 L CA -0.469 54.221 54.840 -0.251 0.000 0.891 300 L CB 1.648 43.540 42.059 -0.278 0.000 1.248 300 L HN 0.818 nan 8.230 nan 0.000 0.410 301 L N 2.962 124.070 121.223 -0.192 0.000 2.079 301 L HA -0.117 4.242 4.340 0.032 0.000 0.210 301 L C 2.233 178.987 176.870 -0.194 0.000 1.081 301 L CA 2.467 57.205 54.840 -0.170 0.000 0.752 301 L CB -0.238 41.756 42.059 -0.109 0.000 0.896 301 L HN 0.897 nan 8.230 nan 0.000 0.433 302 S N -2.811 112.785 115.700 -0.173 0.000 2.469 302 S HA -0.178 4.311 4.470 0.032 0.000 0.238 302 S C 1.729 176.215 174.600 -0.190 0.000 0.998 302 S CA 1.059 59.164 58.200 -0.158 0.000 0.957 302 S CB -1.299 61.821 63.200 -0.134 0.000 0.764 302 S HN 0.537 nan 8.310 nan 0.000 0.514 303 C N 2.218 121.375 119.300 -0.237 0.000 2.906 303 C HA 0.284 4.763 4.460 0.032 0.000 0.274 303 C C 2.710 177.422 174.990 -0.463 0.000 1.257 303 C CA 0.179 59.065 59.018 -0.220 0.000 1.695 303 C CB -1.184 26.520 27.740 -0.060 0.000 1.958 303 C HN 0.837 nan 8.230 nan 0.000 0.619 304 T N -0.662 113.498 114.554 -0.656 0.000 3.035 304 T HA -0.101 4.268 4.350 0.032 0.000 0.268 304 T C 1.539 176.114 174.700 -0.208 0.000 1.109 304 T CA 1.660 63.250 62.100 -0.850 0.000 1.119 304 T CB -0.379 68.194 68.868 -0.492 0.000 0.900 304 T HN 0.574 nan 8.240 nan 0.000 0.503 305 S N -0.149 115.481 115.700 -0.116 0.000 2.575 305 S HA 0.085 4.574 4.470 0.032 0.000 0.215 305 S C 0.718 175.337 174.600 0.032 0.000 0.966 305 S CA -0.681 57.506 58.200 -0.022 0.000 0.911 305 S CB -0.708 62.454 63.200 -0.064 0.000 0.780 305 S HN 0.664 nan 8.310 nan 0.000 0.514 306 H N 3.499 122.549 119.070 -0.032 0.000 2.897 306 H HA 0.100 4.672 4.556 0.027 0.000 0.347 306 H C 1.458 176.820 175.328 0.058 0.000 1.068 306 H CA 1.023 57.080 56.048 0.015 0.000 1.426 306 H CB 0.981 30.772 29.762 0.049 0.000 1.410 306 H HN 0.460 nan 8.280 nan 0.000 0.597 307 K N 3.132 123.544 120.400 0.020 0.000 2.152 307 K HA -0.134 4.205 4.320 0.032 0.000 0.206 307 K C 0.091 176.817 176.600 0.210 0.000 1.048 307 K CA 1.874 58.216 56.287 0.091 0.000 0.933 307 K CB 0.269 32.755 32.500 -0.023 0.000 0.721 307 K HN 0.444 nan 8.250 nan 0.000 0.447 308 D N -0.068 120.585 120.400 0.421 0.000 2.368 308 D HA -0.007 4.652 4.640 0.032 0.000 0.218 308 D C -0.590 175.693 176.300 -0.029 0.000 1.112 308 D CA -0.290 53.780 54.000 0.116 0.000 0.834 308 D CB -0.142 40.666 40.800 0.014 0.000 0.953 308 D HN 0.161 nan 8.370 nan 0.000 0.505 309 Y N 3.447 123.712 120.300 -0.058 0.000 2.721 309 Y HA 0.008 4.575 4.550 0.028 0.000 0.329 309 Y C -1.256 174.422 175.900 -0.369 0.000 1.211 309 Y CA -1.141 56.808 58.100 -0.252 0.000 1.512 309 Y CB 0.995 39.318 38.460 -0.228 0.000 1.249 309 Y HN -0.061 nan 8.280 nan 0.000 0.549 310 P HA -0.045 nan 4.420 nan 0.000 0.240 310 P C 0.184 177.186 177.300 -0.497 0.000 1.190 310 P CA 0.960 63.609 63.100 -0.752 0.000 0.781 310 P CB 0.231 31.414 31.700 -0.862 0.000 0.931 311 F N -1.182 118.484 119.950 -0.473 0.000 2.641 311 F HA 0.205 4.754 4.527 0.038 0.000 0.302 311 F C 2.103 177.881 175.800 -0.037 0.000 1.098 311 F CA -0.513 57.369 58.000 -0.197 0.000 1.318 311 F CB -0.990 37.914 39.000 -0.159 0.000 1.035 311 F HN -0.020 nan 8.300 nan 0.000 0.551 312 H N -0.394 118.827 119.070 0.252 0.000 2.372 312 H HA 0.039 4.612 4.556 0.030 0.000 0.301 312 H C 0.973 176.378 175.328 0.127 0.000 1.065 312 H CA 0.655 56.816 56.048 0.187 0.000 1.364 312 H CB -0.015 29.835 29.762 0.146 0.000 1.406 312 H HN 0.097 nan 8.280 nan 0.000 0.521 313 E N 1.376 121.690 120.200 0.189 0.000 2.418 313 E HA -0.080 4.289 4.350 0.032 0.000 0.261 313 E C 1.387 178.070 176.600 0.138 0.000 1.070 313 E CA 0.106 56.568 56.400 0.103 0.000 0.931 313 E CB 1.011 30.708 29.700 -0.005 0.000 0.954 313 E HN 0.458 nan 8.360 nan 0.000 0.439 314 E N 1.616 121.897 120.200 0.135 0.000 2.085 314 E HA -0.181 4.188 4.350 0.032 0.000 0.194 314 E C 0.220 177.004 176.600 0.307 0.000 0.994 314 E CA 1.264 57.792 56.400 0.213 0.000 0.801 314 E CB 0.138 30.000 29.700 0.269 0.000 0.743 314 E HN 0.371 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.009 119.950 0.099 0.000 2.286 315 F HA 0.000 4.548 4.527 0.034 0.000 0.279 315 F CA 0.000 58.051 58.000 0.085 0.000 1.383 315 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574