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 3ght_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 0.000 176.363 176.300 0.105 0.000 1.140 0 M CA 0.000 55.338 55.300 0.064 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 A N 1.958 124.801 122.820 0.039 0.000 2.584 1 A HA 0.277 4.618 4.320 0.034 0.000 0.239 1 A C 0.914 178.531 177.584 0.054 0.000 1.043 1 A CA 0.789 52.838 52.037 0.019 0.000 0.756 1 A CB -0.203 18.795 19.000 -0.003 0.000 0.963 1 A HN 1.099 nan 8.150 nan 0.000 0.511 2 S N 2.336 118.030 115.700 -0.009 0.000 2.524 2 S HA 0.153 4.643 4.470 0.034 0.000 0.216 2 S C 0.718 175.334 174.600 0.026 0.000 0.987 2 S CA 0.049 58.244 58.200 -0.007 0.000 0.909 2 S CB 0.091 63.144 63.200 -0.246 0.000 0.781 2 S HN 0.744 nan 8.310 nan 0.000 0.521 3 R N -0.073 120.423 120.500 -0.007 0.000 2.795 3 R HA 0.665 5.025 4.340 0.034 0.000 0.275 3 R C -1.490 174.785 176.300 -0.043 0.000 0.981 3 R CA -0.734 55.346 56.100 -0.034 0.000 0.917 3 R CB 1.890 32.164 30.300 -0.044 0.000 1.202 3 R HN 0.249 nan 8.270 nan 0.000 0.469 4 I N 2.106 122.632 120.570 -0.074 0.000 2.441 4 I HA 0.264 4.454 4.170 0.034 0.000 0.295 4 I C -0.974 175.100 176.117 -0.073 0.000 0.994 4 I CA -1.290 59.968 61.300 -0.070 0.000 1.144 4 I CB 1.580 39.535 38.000 -0.075 0.000 1.314 4 I HN 0.435 nan 8.210 nan 0.000 0.445 5 L N 8.117 129.311 121.223 -0.049 0.000 2.360 5 L HA 0.385 4.746 4.340 0.034 0.000 0.276 5 L C -0.857 175.992 176.870 -0.034 0.000 1.121 5 L CA 0.306 55.125 54.840 -0.035 0.000 0.845 5 L CB 0.544 42.589 42.059 -0.024 0.000 1.143 5 L HN 0.487 nan 8.230 nan 0.000 0.452 6 L N 4.068 125.279 121.223 -0.020 0.000 2.439 6 L HA 0.341 4.701 4.340 0.034 0.000 0.259 6 L C 1.101 177.973 176.870 0.003 0.000 1.129 6 L CA -0.687 54.149 54.840 -0.006 0.000 0.803 6 L CB 0.642 42.717 42.059 0.026 0.000 1.161 6 L HN 0.757 nan 8.230 nan 0.000 0.462 7 N N 0.449 119.153 118.700 0.006 0.000 2.521 7 N HA -0.148 4.612 4.740 0.034 0.000 0.188 7 N C 0.608 176.135 175.510 0.028 0.000 1.146 7 N CA 0.335 53.393 53.050 0.013 0.000 0.893 7 N CB -0.530 37.963 38.487 0.010 0.000 0.975 7 N HN 0.649 nan 8.380 nan 0.000 0.451 8 N N -0.497 118.217 118.700 0.024 0.000 2.280 8 N HA 0.113 4.874 4.740 0.034 0.000 0.192 8 N C 1.088 176.601 175.510 0.004 0.000 1.109 8 N CA 0.516 53.572 53.050 0.010 0.000 0.855 8 N CB -0.220 38.255 38.487 -0.020 0.000 0.974 8 N HN 0.279 nan 8.380 nan 0.000 0.482 9 G N -0.860 107.946 108.800 0.010 0.000 2.179 9 G HA2 -0.207 3.773 3.960 0.034 0.000 0.260 9 G HA3 -0.207 3.773 3.960 0.034 0.000 0.260 9 G C 0.236 175.144 174.900 0.013 0.000 0.977 9 G CA 0.297 45.401 45.100 0.006 0.000 0.641 9 G HN 0.836 nan 8.290 nan 0.000 0.533 10 A N -0.237 122.602 122.820 0.032 0.000 2.279 10 A HA 0.775 5.115 4.320 0.034 0.000 0.303 10 A C 0.301 177.922 177.584 0.062 0.000 1.108 10 A CA -0.137 51.939 52.037 0.066 0.000 0.830 10 A CB 0.706 19.778 19.000 0.121 0.000 1.106 10 A HN 0.347 nan 8.150 nan 0.000 0.493 11 K N 0.636 121.075 120.400 0.065 0.000 2.206 11 K HA 0.496 4.836 4.320 0.034 0.000 0.264 11 K C -0.853 175.696 176.600 -0.084 0.000 0.967 11 K CA -0.066 56.218 56.287 -0.004 0.000 0.844 11 K CB 1.846 34.345 32.500 -0.001 0.000 1.099 11 K HN 0.748 nan 8.250 nan 0.000 0.441 12 M N 4.519 123.940 119.600 -0.298 0.000 2.167 12 M HA 0.355 4.855 4.480 0.034 0.000 0.333 12 M C -2.558 173.481 176.300 -0.435 0.000 1.030 12 M CA -2.117 52.703 55.300 -0.801 0.000 0.963 12 M CB 1.642 33.690 32.600 -0.920 0.000 1.589 12 M HN 0.212 nan 8.290 nan 0.000 0.431 13 P HA 0.033 nan 4.420 nan 0.000 0.267 13 P C 0.569 177.912 177.300 0.072 0.000 1.205 13 P CA 0.040 63.125 63.100 -0.024 0.000 0.765 13 P CB 0.209 31.986 31.700 0.127 0.000 0.828 14 I N 0.959 121.587 120.570 0.097 0.000 2.439 14 I HA -0.006 4.184 4.170 0.034 0.000 0.251 14 I C 0.367 176.559 176.117 0.125 0.000 1.139 14 I CA 1.199 62.550 61.300 0.084 0.000 1.438 14 I CB -0.141 37.880 38.000 0.035 0.000 1.085 14 I HN 0.120 nan 8.210 nan 0.000 0.427 15 L N 2.715 124.056 121.223 0.196 0.000 2.292 15 L HA 0.629 4.990 4.340 0.034 0.000 0.284 15 L C 0.341 177.325 176.870 0.191 0.000 1.065 15 L CA 0.360 55.298 54.840 0.163 0.000 0.806 15 L CB 0.855 43.008 42.059 0.157 0.000 1.175 15 L HN 0.334 nan 8.230 nan 0.000 0.431 16 G N 3.198 112.003 108.800 0.007 0.000 2.680 16 G HA2 0.519 4.499 3.960 0.034 0.000 0.290 16 G HA3 0.519 4.499 3.960 0.034 0.000 0.290 16 G C -1.882 173.097 174.900 0.131 0.000 1.355 16 G CA -0.579 44.418 45.100 -0.172 0.000 0.903 16 G HN 0.392 nan 8.290 nan 0.000 0.474 17 L N 1.388 122.670 121.223 0.099 0.000 2.264 17 L HA 0.713 5.073 4.340 0.034 0.000 0.289 17 L C 0.823 177.698 176.870 0.009 0.000 1.044 17 L CA -0.216 54.622 54.840 -0.003 0.000 0.807 17 L CB 0.877 42.791 42.059 -0.242 0.000 1.192 17 L HN 0.667 nan 8.230 nan 0.000 0.425 18 G N 1.933 110.759 108.800 0.043 0.000 2.503 18 G HA2 0.422 4.403 3.960 0.034 0.000 0.257 18 G HA3 0.422 4.403 3.960 0.034 0.000 0.257 18 G C 0.416 175.351 174.900 0.058 0.000 1.214 18 G CA 0.305 45.455 45.100 0.083 0.000 0.839 18 G HN 0.803 nan 8.290 nan 0.000 0.559 19 T N -2.897 111.721 114.554 0.105 0.000 3.087 19 T HA 0.056 4.427 4.350 0.034 0.000 0.283 19 T C 0.099 174.800 174.700 0.002 0.000 0.956 19 T CA -0.506 61.644 62.100 0.084 0.000 0.894 19 T CB -0.090 68.875 68.868 0.162 0.000 1.160 19 T HN 0.449 nan 8.240 nan 0.000 0.532 20 W N 3.905 124.924 121.300 -0.469 0.000 2.308 20 W HA 0.449 5.132 4.660 0.038 0.000 0.324 20 W C 0.559 176.858 176.519 -0.367 0.000 1.387 20 W CA -0.406 56.419 57.345 -0.865 0.000 1.250 20 W CB 0.089 28.901 29.460 -1.079 0.000 1.257 20 W HN 0.441 nan 8.180 nan 0.000 0.554 21 K N 1.974 122.107 120.400 -0.445 0.000 3.548 21 K HA -0.184 4.157 4.320 0.034 0.000 0.296 21 K C 0.309 176.769 176.600 -0.233 0.000 1.324 21 K CA 1.064 57.072 56.287 -0.465 0.000 0.976 21 K CB -1.856 30.178 32.500 -0.777 0.000 1.294 21 K HN 0.361 nan 8.250 nan 0.000 0.464 22 S N 2.615 118.230 115.700 -0.142 0.000 2.465 22 S HA 0.201 4.692 4.470 0.034 0.000 0.280 22 S C -2.156 172.418 174.600 -0.044 0.000 1.232 22 S CA -0.789 57.362 58.200 -0.083 0.000 1.066 22 S CB 0.569 63.741 63.200 -0.046 0.000 0.929 22 S HN 0.001 nan 8.310 nan 0.000 0.494 23 P HA 0.154 nan 4.420 nan 0.000 0.269 23 P C -1.947 175.350 177.300 -0.005 0.000 1.209 23 P CA -1.308 61.778 63.100 -0.025 0.000 0.776 23 P CB 0.130 31.810 31.700 -0.033 0.000 0.876 24 P HA -0.094 nan 4.420 nan 0.000 0.218 24 P C 1.364 178.668 177.300 0.007 0.000 1.149 24 P CA 1.561 64.672 63.100 0.018 0.000 0.817 24 P CB -0.258 31.458 31.700 0.026 0.000 0.785 25 G N -0.856 107.945 108.800 0.001 0.000 2.744 25 G HA2 -0.148 3.833 3.960 0.034 0.000 0.211 25 G HA3 -0.148 3.833 3.960 0.034 0.000 0.211 25 G C 1.268 176.162 174.900 -0.009 0.000 1.143 25 G CA 0.281 45.379 45.100 -0.003 0.000 0.788 25 G HN 0.324 nan 8.290 nan 0.000 0.534 26 Q N -1.069 118.723 119.800 -0.014 0.000 2.322 26 Q HA 0.219 4.580 4.340 0.034 0.000 0.250 26 Q C 2.179 178.165 176.000 -0.023 0.000 0.853 26 Q CA -0.099 55.692 55.803 -0.021 0.000 0.951 26 Q CB 0.552 29.272 28.738 -0.029 0.000 1.114 26 Q HN 0.255 nan 8.270 nan 0.000 0.523 27 V N 0.881 120.786 119.914 -0.016 0.000 2.667 27 V HA -0.173 3.967 4.120 0.034 0.000 0.252 27 V C 1.792 177.876 176.094 -0.016 0.000 1.065 27 V CA 2.047 64.337 62.300 -0.016 0.000 1.083 27 V CB -0.137 31.687 31.823 0.003 0.000 0.692 27 V HN 0.385 nan 8.190 nan 0.000 0.468 28 T N -0.007 114.541 114.554 -0.010 0.000 2.708 28 T HA -0.233 4.137 4.350 0.034 0.000 0.266 28 T C 1.754 176.442 174.700 -0.021 0.000 1.037 28 T CA 1.979 64.072 62.100 -0.012 0.000 1.146 28 T CB -0.240 68.624 68.868 -0.006 0.000 0.865 28 T HN 0.732 nan 8.240 nan 0.000 0.435 29 E N 1.084 121.270 120.200 -0.022 0.000 2.077 29 E HA -0.136 4.234 4.350 0.034 0.000 0.193 29 E C 2.387 178.962 176.600 -0.041 0.000 0.989 29 E CA 1.037 57.421 56.400 -0.027 0.000 0.800 29 E CB -0.243 29.444 29.700 -0.023 0.000 0.746 29 E HN 0.464 nan 8.360 nan 0.000 0.452 30 A N 0.668 123.458 122.820 -0.049 0.000 1.883 30 A HA -0.152 4.188 4.320 0.034 0.000 0.217 30 A C 2.422 179.943 177.584 -0.105 0.000 1.186 30 A CA 1.659 53.650 52.037 -0.076 0.000 0.624 30 A CB -0.736 18.218 19.000 -0.076 0.000 0.822 30 A HN 0.240 nan 8.150 nan 0.000 0.444 31 V N 0.004 119.869 119.914 -0.082 0.000 2.427 31 V HA -0.247 3.894 4.120 0.034 0.000 0.248 31 V C 2.426 178.477 176.094 -0.073 0.000 1.051 31 V CA 2.267 64.516 62.300 -0.086 0.000 1.048 31 V CB -0.677 31.119 31.823 -0.045 0.000 0.666 31 V HN 0.538 nan 8.190 nan 0.000 0.456 32 K N -0.194 120.176 120.400 -0.051 0.000 2.032 32 K HA -0.147 4.193 4.320 0.034 0.000 0.209 32 K C 2.097 178.670 176.600 -0.045 0.000 1.048 32 K CA 1.508 57.773 56.287 -0.038 0.000 0.927 32 K CB -0.462 32.022 32.500 -0.027 0.000 0.712 32 K HN 0.309 nan 8.250 nan 0.000 0.441 33 V N 1.422 121.303 119.914 -0.054 0.000 2.295 33 V HA -0.281 3.859 4.120 0.034 0.000 0.246 33 V C 2.365 178.420 176.094 -0.066 0.000 1.049 33 V CA 2.047 64.318 62.300 -0.049 0.000 1.024 33 V CB -0.726 31.070 31.823 -0.044 0.000 0.648 33 V HN 0.387 nan 8.190 nan 0.000 0.447 34 A N 0.009 122.743 122.820 -0.143 0.000 1.883 34 A HA -0.229 4.111 4.320 0.034 0.000 0.217 34 A C 2.178 179.735 177.584 -0.044 0.000 1.186 34 A CA 2.244 54.139 52.037 -0.237 0.000 0.624 34 A CB -0.613 18.031 19.000 -0.593 0.000 0.822 34 A HN 0.515 nan 8.150 nan 0.000 0.444 35 I N -0.208 120.334 120.570 -0.047 0.000 2.226 35 I HA -0.232 3.958 4.170 0.034 0.000 0.245 35 I C 1.776 177.874 176.117 -0.032 0.000 1.100 35 I CA 1.435 62.726 61.300 -0.015 0.000 1.374 35 I CB -0.491 37.504 38.000 -0.009 0.000 1.057 35 I HN 0.252 nan 8.210 nan 0.000 0.413 36 D N 0.444 120.825 120.400 -0.032 0.000 2.178 36 D HA -0.134 4.526 4.640 0.034 0.000 0.201 36 D C 2.061 178.336 176.300 -0.042 0.000 0.980 36 D CA 1.555 55.538 54.000 -0.028 0.000 0.842 36 D CB -0.120 40.669 40.800 -0.018 0.000 0.948 36 D HN 0.378 nan 8.370 nan 0.000 0.472 37 V N -3.785 116.095 119.914 -0.057 0.000 3.647 37 V HA 0.552 4.693 4.120 0.034 0.000 0.279 37 V C 1.329 177.228 176.094 -0.325 0.000 1.314 37 V CA 0.818 63.064 62.300 -0.090 0.000 1.125 37 V CB 0.394 32.214 31.823 -0.005 0.000 0.907 37 V HN 0.223 nan 8.190 nan 0.000 0.434 38 G N -1.237 107.335 108.800 -0.381 0.000 2.260 38 G HA2 -0.190 3.791 3.960 0.034 0.000 0.179 38 G HA3 -0.190 3.791 3.960 0.034 0.000 0.179 38 G C -0.246 174.274 174.900 -0.634 0.000 1.002 38 G CA -0.140 44.631 45.100 -0.549 0.000 0.677 38 G HN 0.482 nan 8.290 nan 0.000 0.486 39 Y N 1.117 120.999 120.300 -0.697 0.000 2.497 39 Y HA 0.512 5.083 4.550 0.034 0.000 0.334 39 Y C 1.799 177.678 175.900 -0.035 0.000 1.199 39 Y CA 0.229 58.184 58.100 -0.242 0.000 1.425 39 Y CB 0.650 39.039 38.460 -0.118 0.000 1.291 39 Y HN -0.000 nan 8.280 nan 0.000 0.562 40 R N 0.454 121.110 120.500 0.261 0.000 2.469 40 R HA 0.053 4.414 4.340 0.034 0.000 0.250 40 R C -0.471 176.024 176.300 0.325 0.000 0.909 40 R CA -0.001 56.235 56.100 0.226 0.000 1.050 40 R CB 0.145 30.552 30.300 0.178 0.000 1.256 40 R HN 0.762 nan 8.270 nan 0.000 0.550 41 H N 0.960 120.186 119.070 0.259 0.000 2.481 41 H HA 0.414 4.990 4.556 0.034 0.000 0.333 41 H C -0.859 174.620 175.328 0.251 0.000 1.066 41 H CA -0.613 55.602 56.048 0.280 0.000 1.209 41 H CB 1.043 30.945 29.762 0.234 0.000 1.445 41 H HN -0.199 nan 8.280 nan 0.000 0.488 42 I N 4.492 125.325 120.570 0.439 0.000 2.436 42 I HA 0.103 4.294 4.170 0.034 0.000 0.289 42 I C -0.426 175.867 176.117 0.294 0.000 1.010 42 I CA -0.603 60.836 61.300 0.231 0.000 1.098 42 I CB 1.473 39.557 38.000 0.140 0.000 1.266 42 I HN 0.740 nan 8.210 nan 0.000 0.434 43 D N 5.206 125.723 120.400 0.196 0.000 2.280 43 D HA 0.534 5.195 4.640 0.034 0.000 0.236 43 D C -0.872 175.563 176.300 0.224 0.000 1.082 43 D CA 0.108 54.245 54.000 0.229 0.000 0.834 43 D CB 0.962 41.884 40.800 0.203 0.000 1.100 43 D HN 0.516 nan 8.370 nan 0.000 0.486 44 C N 2.825 122.231 119.300 0.177 0.000 2.913 44 C HA 1.043 5.523 4.460 0.034 0.000 0.322 44 C C -0.376 174.567 174.990 -0.077 0.000 1.292 44 C CA -0.619 58.487 59.018 0.146 0.000 1.649 44 C CB 0.984 28.783 27.740 0.098 0.000 2.139 44 C HN 0.795 nan 8.230 nan 0.000 0.475 45 A N -0.760 121.892 122.820 -0.280 0.000 2.594 45 A HA 0.590 4.931 4.320 0.034 0.000 0.296 45 A C -0.009 177.413 177.584 -0.270 0.000 1.061 45 A CA -0.254 51.493 52.037 -0.483 0.000 0.689 45 A CB 0.236 18.550 19.000 -1.143 0.000 1.280 45 A HN 1.071 nan 8.150 nan 0.000 0.406 46 H N 1.376 120.342 119.070 -0.173 0.000 2.353 46 H HA -0.138 4.439 4.556 0.035 0.000 0.298 46 H C 1.634 176.818 175.328 -0.240 0.000 1.103 46 H CA 3.193 59.169 56.048 -0.120 0.000 1.293 46 H CB 0.271 29.993 29.762 -0.066 0.000 1.372 46 H HN 0.457 nan 8.280 nan 0.000 0.501 47 V N 0.174 119.765 119.914 -0.539 0.000 2.913 47 V HA -0.207 3.933 4.120 0.034 0.000 0.260 47 V C 1.279 177.209 176.094 -0.273 0.000 1.098 47 V CA 1.346 63.084 62.300 -0.937 0.000 1.121 47 V CB -0.773 30.173 31.823 -1.461 0.000 0.714 47 V HN 0.517 nan 8.190 nan 0.000 0.487 48 Y N 0.313 120.543 120.300 -0.117 0.000 2.571 48 Y HA 0.078 4.649 4.550 0.036 0.000 0.294 48 Y C 1.797 177.734 175.900 0.061 0.000 1.141 48 Y CA -0.084 58.056 58.100 0.068 0.000 1.308 48 Y CB -0.928 37.625 38.460 0.154 0.000 1.002 48 Y HN 0.479 nan 8.280 nan 0.000 0.551 49 Q N 0.066 119.933 119.800 0.112 0.000 2.503 49 Q HA -0.254 4.106 4.340 0.034 0.000 0.267 49 Q C -0.132 175.927 176.000 0.098 0.000 1.030 49 Q CA 0.803 56.657 55.803 0.086 0.000 1.041 49 Q CB -2.003 26.816 28.738 0.134 0.000 1.406 49 Q HN 0.685 nan 8.270 nan 0.000 0.524 50 N N -1.947 116.823 118.700 0.117 0.000 2.232 50 N HA 0.094 4.855 4.740 0.034 0.000 0.240 50 N C 0.493 176.057 175.510 0.091 0.000 1.307 50 N CA -0.079 53.032 53.050 0.101 0.000 0.859 50 N CB 0.313 38.865 38.487 0.109 0.000 1.260 50 N HN 0.194 nan 8.380 nan 0.000 0.501 51 E N 0.468 120.721 120.200 0.087 0.000 2.150 51 E HA -0.162 4.208 4.350 0.034 0.000 0.193 51 E C 0.999 177.632 176.600 0.054 0.000 0.985 51 E CA 0.841 57.286 56.400 0.075 0.000 0.814 51 E CB -0.038 29.710 29.700 0.081 0.000 0.752 51 E HN 0.356 nan 8.360 nan 0.000 0.466 52 N N 1.275 120.007 118.700 0.053 0.000 2.104 52 N HA -0.198 4.563 4.740 0.034 0.000 0.190 52 N C 1.463 176.990 175.510 0.028 0.000 1.024 52 N CA 1.526 54.599 53.050 0.038 0.000 0.853 52 N CB 0.073 38.584 38.487 0.040 0.000 1.008 52 N HN 0.058 nan 8.380 nan 0.000 0.424 53 E N -0.654 119.566 120.200 0.032 0.000 2.107 53 E HA -0.029 4.342 4.350 0.034 0.000 0.191 53 E C 2.074 178.686 176.600 0.019 0.000 0.982 53 E CA 0.595 57.009 56.400 0.023 0.000 0.809 53 E CB -0.194 29.520 29.700 0.025 0.000 0.756 53 E HN 0.115 nan 8.360 nan 0.000 0.459 54 V N 0.677 120.609 119.914 0.030 0.000 2.287 54 V HA -0.240 3.901 4.120 0.034 0.000 0.248 54 V C 2.267 178.368 176.094 0.011 0.000 1.053 54 V CA 2.104 64.419 62.300 0.025 0.000 1.027 54 V CB -1.111 30.740 31.823 0.047 0.000 0.646 54 V HN 0.458 nan 8.190 nan 0.000 0.447 55 G N -0.466 108.340 108.800 0.010 0.000 2.422 55 G HA2 -0.189 3.791 3.960 0.034 0.000 0.218 55 G HA3 -0.189 3.791 3.960 0.034 0.000 0.218 55 G C 1.659 176.554 174.900 -0.007 0.000 1.146 55 G CA 1.110 46.208 45.100 -0.005 0.000 0.769 55 G HN 0.386 nan 8.290 nan 0.000 0.547 56 V N 1.533 121.446 119.914 -0.002 0.000 2.332 56 V HA -0.181 3.960 4.120 0.034 0.000 0.248 56 V C 3.316 179.406 176.094 -0.007 0.000 1.055 56 V CA 2.089 64.387 62.300 -0.004 0.000 1.038 56 V CB -0.874 30.949 31.823 0.000 0.000 0.651 56 V HN 0.484 nan 8.190 nan 0.000 0.450 57 A N -0.027 122.789 122.820 -0.007 0.000 1.877 57 A HA -0.181 4.159 4.320 0.034 0.000 0.216 57 A C 2.177 179.753 177.584 -0.013 0.000 1.186 57 A CA 2.019 54.050 52.037 -0.012 0.000 0.620 57 A CB -0.565 18.426 19.000 -0.015 0.000 0.822 57 A HN 0.500 nan 8.150 nan 0.000 0.443 58 I N -0.517 120.045 120.570 -0.013 0.000 2.163 58 I HA -0.301 3.890 4.170 0.034 0.000 0.243 58 I C 2.697 178.801 176.117 -0.022 0.000 1.085 58 I CA 1.350 62.640 61.300 -0.018 0.000 1.347 58 I CB -0.376 37.609 38.000 -0.025 0.000 1.044 58 I HN 0.293 nan 8.210 nan 0.000 0.408 59 Q N 0.270 120.057 119.800 -0.022 0.000 2.124 59 Q HA -0.231 4.130 4.340 0.034 0.000 0.202 59 Q C 2.043 178.033 176.000 -0.016 0.000 0.977 59 Q CA 1.404 57.194 55.803 -0.022 0.000 0.850 59 Q CB -0.422 28.304 28.738 -0.020 0.000 0.901 59 Q HN 0.407 nan 8.270 nan 0.000 0.429 60 E N 0.766 120.959 120.200 -0.013 0.000 2.077 60 E HA -0.136 4.234 4.350 0.034 0.000 0.193 60 E C 1.599 178.193 176.600 -0.010 0.000 0.989 60 E CA 1.190 57.584 56.400 -0.010 0.000 0.800 60 E CB 0.119 29.813 29.700 -0.009 0.000 0.746 60 E HN 0.040 nan 8.360 nan 0.000 0.452 61 K N -0.043 120.351 120.400 -0.011 0.000 2.155 61 K HA -0.023 4.317 4.320 0.034 0.000 0.203 61 K C 2.251 178.847 176.600 -0.007 0.000 1.052 61 K CA 0.631 56.912 56.287 -0.009 0.000 0.948 61 K CB -0.305 32.190 32.500 -0.008 0.000 0.728 61 K HN 0.266 nan 8.250 nan 0.000 0.448 62 L N 0.342 121.559 121.223 -0.010 0.000 2.056 62 L HA -0.083 4.278 4.340 0.034 0.000 0.207 62 L C 2.801 179.667 176.870 -0.008 0.000 1.078 62 L CA 1.105 55.939 54.840 -0.010 0.000 0.749 62 L CB -0.369 41.679 42.059 -0.018 0.000 0.901 62 L HN 0.149 nan 8.230 nan 0.000 0.433 63 R N 0.644 121.139 120.500 -0.009 0.000 2.092 63 R HA -0.154 4.206 4.340 0.034 0.000 0.231 63 R C 1.722 178.019 176.300 -0.005 0.000 1.119 63 R CA 1.440 57.536 56.100 -0.007 0.000 0.970 63 R CB -0.003 30.292 30.300 -0.007 0.000 0.864 63 R HN 0.425 nan 8.270 nan 0.000 0.440 64 E N 0.292 120.489 120.200 -0.005 0.000 2.502 64 E HA -0.051 4.320 4.350 0.034 0.000 0.194 64 E C -0.266 176.333 176.600 -0.002 0.000 1.062 64 E CA 0.028 56.426 56.400 -0.003 0.000 0.867 64 E CB 0.371 30.069 29.700 -0.004 0.000 0.888 64 E HN 0.315 nan 8.360 nan 0.000 0.510 65 Q N -0.829 118.970 119.800 -0.002 0.000 2.493 65 Q HA -0.176 4.185 4.340 0.034 0.000 0.278 65 Q C 0.904 176.905 176.000 0.001 0.000 1.216 65 Q CA 0.162 55.965 55.803 0.000 0.000 0.875 65 Q CB -1.988 26.750 28.738 0.001 0.000 1.262 65 Q HN 0.187 nan 8.270 nan 0.000 0.468 66 V N -1.186 118.728 119.914 -0.000 0.000 2.453 66 V HA -0.017 4.123 4.120 0.034 0.000 0.247 66 V C 0.919 177.014 176.094 0.003 0.000 1.048 66 V CA 1.741 64.041 62.300 -0.001 0.000 1.049 66 V CB 0.677 32.498 31.823 -0.004 0.000 0.672 66 V HN 0.356 nan 8.190 nan 0.000 0.457 67 V N -0.697 119.220 119.914 0.005 0.000 3.087 67 V HA 0.429 4.570 4.120 0.034 0.000 0.306 67 V C -1.016 175.086 176.094 0.012 0.000 1.187 67 V CA -1.092 61.215 62.300 0.011 0.000 0.999 67 V CB 2.523 34.356 31.823 0.016 0.000 1.049 67 V HN 0.280 nan 8.190 nan 0.000 0.431 68 K N 2.431 122.842 120.400 0.018 0.000 2.118 68 K HA 0.421 4.762 4.320 0.034 0.000 0.264 68 K C 0.731 177.347 176.600 0.026 0.000 1.000 68 K CA -0.617 55.682 56.287 0.021 0.000 0.929 68 K CB 1.212 33.727 32.500 0.025 0.000 1.021 68 K HN 0.608 nan 8.250 nan 0.000 0.463 69 R N 2.353 122.867 120.500 0.024 0.000 2.105 69 R HA -0.185 4.175 4.340 0.034 0.000 0.239 69 R C 1.741 178.080 176.300 0.065 0.000 1.135 69 R CA 2.124 58.235 56.100 0.018 0.000 0.967 69 R CB -0.241 30.069 30.300 0.016 0.000 0.861 69 R HN 0.818 nan 8.270 nan 0.000 0.442 70 E N 0.200 120.453 120.200 0.089 0.000 2.265 70 E HA -0.218 4.152 4.350 0.034 0.000 0.196 70 E C 0.935 177.592 176.600 0.096 0.000 0.996 70 E CA 1.522 57.986 56.400 0.106 0.000 0.832 70 E CB -0.149 29.594 29.700 0.071 0.000 0.756 70 E HN 0.591 nan 8.360 nan 0.000 0.491 71 E N 0.490 120.736 120.200 0.078 0.000 2.442 71 E HA 0.148 4.518 4.350 0.034 0.000 0.195 71 E C 0.417 177.084 176.600 0.111 0.000 1.030 71 E CA -0.082 56.368 56.400 0.083 0.000 0.869 71 E CB 0.288 30.023 29.700 0.057 0.000 0.857 71 E HN 0.259 nan 8.360 nan 0.000 0.505 72 L N 0.663 121.945 121.223 0.099 0.000 2.379 72 L HA 0.329 4.689 4.340 0.034 0.000 0.269 72 L C -0.535 176.428 176.870 0.155 0.000 1.084 72 L CA -0.647 54.263 54.840 0.117 0.000 0.802 72 L CB 0.771 42.858 42.059 0.046 0.000 1.175 72 L HN -0.028 nan 8.230 nan 0.000 0.448 73 F N 3.857 123.838 119.950 0.052 0.000 2.532 73 F HA 0.463 5.010 4.527 0.034 0.000 0.365 73 F C -0.603 175.217 175.800 0.033 0.000 1.112 73 F CA -0.656 57.352 58.000 0.012 0.000 1.082 73 F CB 0.667 39.635 39.000 -0.054 0.000 1.319 73 F HN 0.078 nan 8.300 nan 0.000 0.457 74 I N 6.664 127.146 120.570 -0.147 0.000 2.336 74 I HA 0.410 4.601 4.170 0.034 0.000 0.292 74 I C -0.441 175.631 176.117 -0.077 0.000 0.991 74 I CA -0.939 60.339 61.300 -0.036 0.000 1.227 74 I CB 1.220 39.162 38.000 -0.096 0.000 1.366 74 I HN 0.118 nan 8.210 nan 0.000 0.466 75 V N 5.217 125.189 119.914 0.096 0.000 2.555 75 V HA 0.650 4.790 4.120 0.034 0.000 0.302 75 V C 0.162 176.317 176.094 0.101 0.000 1.038 75 V CA -0.335 62.033 62.300 0.113 0.000 0.887 75 V CB 1.893 33.861 31.823 0.241 0.000 0.991 75 V HN 0.907 nan 8.190 nan 0.000 0.434 76 S N 3.472 119.243 115.700 0.119 0.000 2.806 76 S HA 0.784 5.274 4.470 0.034 0.000 0.306 76 S C -1.471 173.163 174.600 0.057 0.000 1.167 76 S CA -0.817 57.451 58.200 0.114 0.000 0.847 76 S CB 2.035 65.327 63.200 0.154 0.000 1.216 76 S HN 0.725 nan 8.310 nan 0.000 0.532 77 K N 1.070 121.433 120.400 -0.062 0.000 2.501 77 K HA 0.442 4.783 4.320 0.034 0.000 0.252 77 K C -1.724 174.742 176.600 -0.223 0.000 0.934 77 K CA -0.767 55.327 56.287 -0.322 0.000 0.797 77 K CB 1.946 34.182 32.500 -0.440 0.000 1.270 77 K HN 0.425 nan 8.250 nan 0.000 0.431 78 L N 3.450 124.379 121.223 -0.490 0.000 2.361 78 L HA 0.228 4.588 4.340 0.034 0.000 0.278 78 L C -0.287 176.679 176.870 0.159 0.000 1.113 78 L CA 0.004 54.745 54.840 -0.165 0.000 0.849 78 L CB 0.219 42.088 42.059 -0.317 0.000 1.155 78 L HN 0.649 nan 8.230 nan 0.000 0.452 79 W N 5.828 127.203 121.300 0.124 0.000 2.161 79 W HA 0.103 4.790 4.660 0.045 0.000 0.344 79 W C 0.789 177.363 176.519 0.092 0.000 1.262 79 W CA -0.898 56.508 57.345 0.102 0.000 1.270 79 W CB 1.366 30.868 29.460 0.070 0.000 1.126 79 W HN 0.661 nan 8.180 nan 0.000 0.598 80 C N 1.325 119.594 119.300 -1.718 0.000 2.419 80 C HA -0.197 4.283 4.460 0.034 0.000 0.281 80 C C 2.496 176.880 174.990 -1.009 0.000 1.336 80 C CA 1.821 59.829 59.018 -1.684 0.000 1.770 80 C CB -1.809 24.228 27.740 -2.838 0.000 1.929 80 C HN 0.739 nan 8.230 nan 0.000 0.509 81 T N -3.323 110.893 114.554 -0.562 0.000 3.148 81 T HA 0.011 4.381 4.350 0.034 0.000 0.253 81 T C 0.532 174.993 174.700 -0.399 0.000 1.134 81 T CA 0.709 62.634 62.100 -0.292 0.000 1.051 81 T CB -0.549 68.256 68.868 -0.105 0.000 0.959 81 T HN 0.634 nan 8.240 nan 0.000 0.525 82 Y N -0.496 119.833 120.300 0.047 0.000 2.706 82 Y HA 0.421 4.991 4.550 0.034 0.000 0.255 82 Y C 1.766 177.760 175.900 0.158 0.000 1.163 82 Y CA -1.251 56.916 58.100 0.111 0.000 1.174 82 Y CB -0.255 38.274 38.460 0.116 0.000 1.200 82 Y HN 0.402 nan 8.280 nan 0.000 0.544 83 H N -0.348 118.735 119.070 0.023 0.000 2.495 83 H HA -0.008 4.560 4.556 0.021 0.000 0.287 83 H C 0.329 175.684 175.328 0.044 0.000 1.033 83 H CA 0.134 56.192 56.048 0.017 0.000 1.307 83 H CB 0.530 30.270 29.762 -0.037 0.000 1.401 83 H HN 0.289 nan 8.280 nan 0.000 0.555 84 E N 1.273 121.572 120.200 0.166 0.000 2.436 84 E HA -0.075 4.295 4.350 0.034 0.000 0.262 84 E C 1.344 178.000 176.600 0.092 0.000 1.063 84 E CA 0.080 56.545 56.400 0.109 0.000 0.944 84 E CB 0.770 30.521 29.700 0.085 0.000 0.950 84 E HN 0.202 nan 8.360 nan 0.000 0.444 85 K N 1.664 122.104 120.400 0.067 0.000 2.034 85 K HA -0.199 4.142 4.320 0.034 0.000 0.214 85 K C 1.559 178.189 176.600 0.049 0.000 1.051 85 K CA 1.855 58.171 56.287 0.048 0.000 0.931 85 K CB -0.394 32.129 32.500 0.037 0.000 0.715 85 K HN 0.635 nan 8.250 nan 0.000 0.446 86 G N 0.145 108.978 108.800 0.055 0.000 2.920 86 G HA2 0.016 3.997 3.960 0.034 0.000 0.208 86 G HA3 0.016 3.997 3.960 0.034 0.000 0.208 86 G C 1.174 176.117 174.900 0.071 0.000 1.159 86 G CA 0.002 45.133 45.100 0.051 0.000 0.784 86 G HN 0.244 nan 8.290 nan 0.000 0.535 87 L N -0.286 121.000 121.223 0.103 0.000 2.609 87 L HA 0.156 4.516 4.340 0.034 0.000 0.230 87 L C 2.464 179.422 176.870 0.147 0.000 1.087 87 L CA -0.092 54.845 54.840 0.161 0.000 0.874 87 L CB 0.304 42.513 42.059 0.250 0.000 1.114 87 L HN -0.000 nan 8.230 nan 0.000 0.488 88 V N 0.695 120.673 119.914 0.106 0.000 2.295 88 V HA -0.312 3.828 4.120 0.034 0.000 0.246 88 V C 2.573 178.687 176.094 0.033 0.000 1.049 88 V CA 2.011 64.362 62.300 0.086 0.000 1.024 88 V CB -0.418 31.439 31.823 0.058 0.000 0.648 88 V HN 0.420 nan 8.190 nan 0.000 0.447 89 K N 0.152 120.555 120.400 0.005 0.000 2.032 89 K HA -0.168 4.173 4.320 0.034 0.000 0.209 89 K C 2.162 178.725 176.600 -0.061 0.000 1.048 89 K CA 1.746 58.010 56.287 -0.039 0.000 0.927 89 K CB -0.651 31.829 32.500 -0.033 0.000 0.712 89 K HN 0.500 nan 8.250 nan 0.000 0.441 90 G N 0.261 109.041 108.800 -0.033 0.000 2.422 90 G HA2 -0.249 3.731 3.960 0.034 0.000 0.218 90 G HA3 -0.249 3.731 3.960 0.034 0.000 0.218 90 G C 1.544 176.366 174.900 -0.130 0.000 1.146 90 G CA 0.913 45.982 45.100 -0.052 0.000 0.769 90 G HN 0.447 nan 8.290 nan 0.000 0.547 91 A N -0.050 122.661 122.820 -0.181 0.000 1.877 91 A HA -0.130 4.211 4.320 0.034 0.000 0.216 91 A C 2.598 180.030 177.584 -0.254 0.000 1.186 91 A CA 1.838 53.639 52.037 -0.394 0.000 0.620 91 A CB -1.240 17.465 19.000 -0.492 0.000 0.822 91 A HN 0.504 nan 8.150 nan 0.000 0.443 92 C N -0.564 118.624 119.300 -0.188 0.000 2.429 92 C HA -0.131 4.350 4.460 0.034 0.000 0.277 92 C C 2.810 177.624 174.990 -0.294 0.000 1.262 92 C CA 1.611 60.398 59.018 -0.386 0.000 1.733 92 C CB -1.468 25.968 27.740 -0.507 0.000 2.010 92 C HN 0.692 nan 8.230 nan 0.000 0.483 93 Q N 0.153 119.832 119.800 -0.200 0.000 2.170 93 Q HA -0.205 4.155 4.340 0.034 0.000 0.203 93 Q C 2.185 178.111 176.000 -0.123 0.000 0.976 93 Q CA 1.707 57.421 55.803 -0.147 0.000 0.858 93 Q CB -0.168 28.509 28.738 -0.101 0.000 0.907 93 Q HN 0.551 nan 8.270 nan 0.000 0.433 94 K N 0.471 120.790 120.400 -0.135 0.000 2.026 94 K HA -0.102 4.239 4.320 0.034 0.000 0.208 94 K C 1.943 178.499 176.600 -0.073 0.000 1.048 94 K CA 1.818 58.045 56.287 -0.100 0.000 0.929 94 K CB -0.603 31.810 32.500 -0.145 0.000 0.713 94 K HN 0.016 nan 8.250 nan 0.000 0.439 95 T N 1.317 115.807 114.554 -0.107 0.000 2.746 95 T HA -0.070 4.301 4.350 0.034 0.000 0.267 95 T C 1.690 176.345 174.700 -0.074 0.000 1.039 95 T CA 1.511 63.582 62.100 -0.048 0.000 1.142 95 T CB -0.209 68.634 68.868 -0.042 0.000 0.866 95 T HN 0.130 nan 8.240 nan 0.000 0.444 96 L N 0.633 121.780 121.223 -0.127 0.000 2.012 96 L HA -0.130 4.230 4.340 0.034 0.000 0.210 96 L C 2.873 179.695 176.870 -0.080 0.000 1.073 96 L CA 1.107 55.874 54.840 -0.122 0.000 0.748 96 L CB -0.580 41.394 42.059 -0.142 0.000 0.891 96 L HN 0.231 nan 8.230 nan 0.000 0.431 97 S N -0.441 115.222 115.700 -0.063 0.000 2.368 97 S HA -0.192 4.299 4.470 0.034 0.000 0.225 97 S C 1.548 176.136 174.600 -0.020 0.000 1.030 97 S CA 1.450 59.627 58.200 -0.037 0.000 0.999 97 S CB -0.283 62.900 63.200 -0.028 0.000 0.844 97 S HN 0.431 nan 8.310 nan 0.000 0.459 98 D N 1.410 121.807 120.400 -0.005 0.000 2.117 98 D HA -0.006 4.654 4.640 0.034 0.000 0.197 98 D C 1.740 178.041 176.300 0.002 0.000 0.987 98 D CA 0.821 54.831 54.000 0.016 0.000 0.829 98 D CB -0.312 40.519 40.800 0.051 0.000 0.961 98 D HN 0.303 nan 8.370 nan 0.000 0.460 99 L N -0.152 121.061 121.223 -0.016 0.000 2.478 99 L HA 0.028 4.388 4.340 0.034 0.000 0.223 99 L C 0.611 177.452 176.870 -0.048 0.000 1.140 99 L CA 0.348 55.170 54.840 -0.030 0.000 0.842 99 L CB -0.215 41.816 42.059 -0.047 0.000 0.953 99 L HN 0.004 nan 8.230 nan 0.000 0.452 100 K N 0.046 120.417 120.400 -0.048 0.000 3.192 100 K HA -0.166 4.175 4.320 0.034 0.000 0.278 100 K C -0.419 176.137 176.600 -0.074 0.000 1.164 100 K CA 0.362 56.619 56.287 -0.050 0.000 0.816 100 K CB -1.719 30.760 32.500 -0.034 0.000 1.256 100 K HN 0.243 nan 8.250 nan 0.000 0.497 101 L N -0.083 121.076 121.223 -0.105 0.000 2.352 101 L HA 0.269 4.630 4.340 0.034 0.000 0.269 101 L C 1.285 178.076 176.870 -0.131 0.000 1.034 101 L CA -0.817 53.927 54.840 -0.160 0.000 0.806 101 L CB 1.026 42.942 42.059 -0.238 0.000 1.244 101 L HN 0.007 nan 8.230 nan 0.000 0.447 102 D N -0.151 120.172 120.400 -0.129 0.000 2.271 102 D HA 0.021 4.681 4.640 0.034 0.000 0.206 102 D C -0.477 175.840 176.300 0.027 0.000 0.967 102 D CA 1.224 55.209 54.000 -0.025 0.000 0.867 102 D CB 0.434 41.267 40.800 0.054 0.000 0.960 102 D HN 0.433 nan 8.370 nan 0.000 0.509 103 Y N -1.383 118.846 120.300 -0.117 0.000 2.609 103 Y HA 0.558 5.128 4.550 0.033 0.000 0.336 103 Y C -1.451 174.349 175.900 -0.167 0.000 1.129 103 Y CA -1.373 56.638 58.100 -0.149 0.000 1.040 103 Y CB 0.727 39.102 38.460 -0.142 0.000 1.310 103 Y HN -0.358 nan 8.280 nan 0.000 0.460 104 L N 2.774 123.943 121.223 -0.090 0.000 2.334 104 L HA 0.363 4.724 4.340 0.034 0.000 0.275 104 L C 0.439 177.268 176.870 -0.068 0.000 1.036 104 L CA -0.634 54.106 54.840 -0.167 0.000 0.807 104 L CB 1.341 43.303 42.059 -0.162 0.000 1.231 104 L HN 0.827 nan 8.230 nan 0.000 0.438 105 D N 1.324 121.558 120.400 -0.278 0.000 2.183 105 D HA -0.001 4.659 4.640 0.034 0.000 0.203 105 D C -0.027 176.019 176.300 -0.423 0.000 0.969 105 D CA 1.430 55.128 54.000 -0.503 0.000 0.842 105 D CB 0.587 40.575 40.800 -1.354 0.000 0.957 105 D HN 0.085 nan 8.370 nan 0.000 0.484 106 L N -0.234 120.832 121.223 -0.261 0.000 2.526 106 L HA 0.320 4.680 4.340 0.034 0.000 0.263 106 L C -2.096 174.823 176.870 0.081 0.000 0.943 106 L CA -0.888 53.930 54.840 -0.036 0.000 0.859 106 L CB 2.134 44.253 42.059 0.100 0.000 1.313 106 L HN -0.226 nan 8.230 nan 0.000 0.406 107 Y N 5.052 125.305 120.300 -0.079 0.000 2.361 107 Y HA 0.746 5.315 4.550 0.033 0.000 0.337 107 Y C -1.485 174.378 175.900 -0.062 0.000 0.965 107 Y CA -0.999 57.052 58.100 -0.082 0.000 1.091 107 Y CB 1.515 39.911 38.460 -0.108 0.000 1.182 107 Y HN 0.579 nan 8.280 nan 0.000 0.450 108 L N 6.535 127.575 121.223 -0.305 0.000 2.334 108 L HA 0.534 4.894 4.340 0.034 0.000 0.273 108 L C -0.358 176.287 176.870 -0.374 0.000 1.013 108 L CA -1.110 53.574 54.840 -0.260 0.000 0.816 108 L CB 1.992 43.934 42.059 -0.195 0.000 1.278 108 L HN 0.529 nan 8.230 nan 0.000 0.431 109 I N 1.721 122.166 120.570 -0.208 0.000 2.494 109 I HA -0.057 4.134 4.170 0.034 0.000 0.289 109 I C 1.306 177.420 176.117 -0.005 0.000 1.106 109 I CA 0.196 61.430 61.300 -0.109 0.000 1.369 109 I CB 0.417 38.427 38.000 0.016 0.000 1.410 109 I HN 0.714 nan 8.210 nan 0.000 0.523 110 H N 5.824 124.841 119.070 -0.088 0.000 2.321 110 H HA -0.070 4.506 4.556 0.033 0.000 0.300 110 H C -0.259 174.891 175.328 -0.298 0.000 1.087 110 H CA 1.279 57.258 56.048 -0.115 0.000 1.319 110 H CB 0.424 30.236 29.762 0.084 0.000 1.379 110 H HN 0.534 nan 8.280 nan 0.000 0.501 111 W N -1.286 120.038 121.300 0.040 0.000 3.033 111 W HA 0.278 4.956 4.660 0.029 0.000 0.336 111 W C -1.892 174.570 176.519 -0.096 0.000 1.173 111 W CA -2.169 55.114 57.345 -0.103 0.000 1.185 111 W CB 1.325 30.540 29.460 -0.408 0.000 1.425 111 W HN -0.115 nan 8.180 nan 0.000 0.536 112 P HA 0.002 nan 4.420 nan 0.000 0.245 112 P C 0.249 177.394 177.300 -0.258 0.000 1.212 112 P CA 0.580 63.431 63.100 -0.415 0.000 0.774 112 P CB 0.009 31.075 31.700 -1.057 0.000 0.999 113 T N -2.180 112.148 114.554 -0.378 0.000 2.749 113 T HA 0.610 4.981 4.350 0.034 0.000 0.287 113 T C 0.597 174.777 174.700 -0.865 0.000 0.970 113 T CA -0.766 60.887 62.100 -0.745 0.000 0.980 113 T CB 1.589 69.876 68.868 -0.968 0.000 0.924 113 T HN -0.015 nan 8.240 nan 0.000 0.456 114 G N 2.710 111.222 108.800 -0.480 0.000 2.395 114 G HA2 0.558 4.539 3.960 0.034 0.000 0.283 114 G HA3 0.558 4.539 3.960 0.034 0.000 0.283 114 G C -0.972 173.899 174.900 -0.049 0.000 1.178 114 G CA -0.532 44.200 45.100 -0.612 0.000 0.837 114 G HN 0.576 nan 8.290 nan 0.000 0.518 115 F N -0.108 119.651 119.950 -0.319 0.000 2.556 115 F HA 0.487 5.030 4.527 0.026 0.000 0.327 115 F C 0.673 176.400 175.800 -0.121 0.000 1.059 115 F CA -2.153 55.746 58.000 -0.167 0.000 0.953 115 F CB 1.849 40.715 39.000 -0.223 0.000 1.227 115 F HN 0.410 nan 8.300 nan 0.000 0.478 116 K N 4.538 125.020 120.400 0.136 0.000 2.491 116 K HA 0.055 4.395 4.320 0.034 0.000 0.279 116 K C -2.439 174.182 176.600 0.034 0.000 1.026 116 K CA -0.927 55.394 56.287 0.056 0.000 1.070 116 K CB 0.159 32.679 32.500 0.033 0.000 0.887 116 K HN 0.222 nan 8.250 nan 0.000 0.481 117 P HA 0.174 nan 4.420 nan 0.000 0.270 117 P C -0.036 177.252 177.300 -0.020 0.000 1.223 117 P CA -0.021 63.044 63.100 -0.058 0.000 0.785 117 P CB 0.999 32.671 31.700 -0.047 0.000 0.923 118 G N 0.441 109.222 108.800 -0.032 0.000 2.356 118 G HA2 -0.019 3.962 3.960 0.034 0.000 0.288 118 G HA3 -0.019 3.962 3.960 0.034 0.000 0.288 118 G C 0.180 175.100 174.900 0.033 0.000 1.302 118 G CA -0.526 44.581 45.100 0.012 0.000 0.887 118 G HN 0.307 nan 8.290 nan 0.000 0.521 119 K N -0.011 120.408 120.400 0.032 0.000 2.155 119 K HA 0.052 4.392 4.320 0.034 0.000 0.203 119 K C 0.730 177.298 176.600 -0.053 0.000 1.052 119 K CA 0.834 57.128 56.287 0.011 0.000 0.948 119 K CB 0.061 32.555 32.500 -0.009 0.000 0.728 119 K HN 0.487 nan 8.250 nan 0.000 0.448 120 E N 0.477 120.675 120.200 -0.004 0.000 2.316 120 E HA 0.012 4.382 4.350 0.034 0.000 0.275 120 E C 0.166 176.886 176.600 0.200 0.000 1.029 120 E CA -0.435 55.972 56.400 0.011 0.000 0.871 120 E CB 0.511 30.250 29.700 0.064 0.000 1.022 120 E HN 0.021 nan 8.360 nan 0.000 0.418 121 F N 1.350 121.411 119.950 0.185 0.000 2.293 121 F HA -0.015 4.531 4.527 0.031 0.000 0.300 121 F C 0.782 176.733 175.800 0.251 0.000 1.086 121 F CA 0.629 58.763 58.000 0.222 0.000 1.375 121 F CB -0.036 38.927 39.000 -0.061 0.000 1.045 121 F HN 0.352 nan 8.300 nan 0.000 0.516 122 F N 1.666 121.872 119.950 0.427 0.000 2.564 122 F HA 0.346 4.896 4.527 0.038 0.000 0.361 122 F C -2.322 173.489 175.800 0.020 0.000 1.161 122 F CA -2.831 55.281 58.000 0.187 0.000 1.198 122 F CB 0.314 39.385 39.000 0.120 0.000 1.424 122 F HN -0.281 nan 8.300 nan 0.000 0.517 123 P HA 0.175 nan 4.420 nan 0.000 0.271 123 P C -0.657 176.623 177.300 -0.033 0.000 1.226 123 P CA 0.220 63.341 63.100 0.034 0.000 0.765 123 P CB 1.440 33.157 31.700 0.027 0.000 0.835 124 L N 2.800 124.014 121.223 -0.014 0.000 2.333 124 L HA 0.402 4.762 4.340 0.034 0.000 0.269 124 L C 0.896 177.745 176.870 -0.035 0.000 1.010 124 L CA -1.072 53.745 54.840 -0.039 0.000 0.818 124 L CB 1.580 43.623 42.059 -0.027 0.000 1.306 124 L HN 0.358 nan 8.230 nan 0.000 0.430 125 D N -0.177 120.196 120.400 -0.045 0.000 2.433 125 D HA 0.040 4.700 4.640 0.034 0.000 0.255 125 D C 0.553 176.835 176.300 -0.030 0.000 1.226 125 D CA -0.408 53.571 54.000 -0.036 0.000 1.015 125 D CB 0.710 41.486 40.800 -0.040 0.000 1.091 125 D HN 0.298 nan 8.370 nan 0.000 0.527 126 E N -1.055 119.130 120.200 -0.025 0.000 2.418 126 E HA -0.081 4.289 4.350 0.034 0.000 0.197 126 E C 1.392 177.977 176.600 -0.024 0.000 1.026 126 E CA 0.761 57.148 56.400 -0.021 0.000 0.862 126 E CB -0.340 29.349 29.700 -0.017 0.000 0.799 126 E HN 0.525 nan 8.360 nan 0.000 0.518 127 S N -1.672 114.010 115.700 -0.030 0.000 2.557 127 S HA 0.302 4.792 4.470 0.034 0.000 0.223 127 S C 1.378 175.954 174.600 -0.040 0.000 0.969 127 S CA 0.538 58.719 58.200 -0.032 0.000 0.927 127 S CB 0.504 63.685 63.200 -0.032 0.000 0.806 127 S HN 0.200 nan 8.310 nan 0.000 0.489 128 G N 1.084 109.858 108.800 -0.044 0.000 2.175 128 G HA2 -0.238 3.742 3.960 0.034 0.000 0.244 128 G HA3 -0.238 3.742 3.960 0.034 0.000 0.244 128 G C -0.295 174.562 174.900 -0.072 0.000 0.982 128 G CA -0.154 44.913 45.100 -0.054 0.000 0.641 128 G HN 0.633 nan 8.290 nan 0.000 0.527 129 N N -0.306 118.351 118.700 -0.073 0.000 2.529 129 N HA 0.466 5.226 4.740 0.034 0.000 0.278 129 N C 0.323 175.767 175.510 -0.110 0.000 1.146 129 N CA -0.188 52.808 53.050 -0.091 0.000 0.980 129 N CB 2.356 40.796 38.487 -0.079 0.000 1.124 129 N HN 0.183 nan 8.380 nan 0.000 0.458 130 V N 2.524 122.344 119.914 -0.156 0.000 2.763 130 V HA 0.025 4.166 4.120 0.034 0.000 0.306 130 V C -0.249 175.730 176.094 -0.191 0.000 1.059 130 V CA -0.152 61.994 62.300 -0.256 0.000 1.138 130 V CB 0.723 32.235 31.823 -0.519 0.000 0.940 130 V HN 0.345 nan 8.190 nan 0.000 0.489 131 V N 9.612 129.418 119.914 -0.179 0.000 2.368 131 V HA 0.295 4.435 4.120 0.034 0.000 0.266 131 V C -2.057 174.012 176.094 -0.041 0.000 1.045 131 V CA -1.393 60.852 62.300 -0.091 0.000 0.899 131 V CB 0.969 32.760 31.823 -0.054 0.000 1.006 131 V HN 0.844 nan 8.190 nan 0.000 0.470 132 P HA 0.231 nan 4.420 nan 0.000 0.274 132 P C -0.349 176.985 177.300 0.056 0.000 1.246 132 P CA -0.251 62.877 63.100 0.046 0.000 0.795 132 P CB 0.610 32.160 31.700 -0.251 0.000 1.006 133 S N -0.591 115.176 115.700 0.111 0.000 2.578 133 S HA 0.313 4.804 4.470 0.034 0.000 0.283 133 S C 0.294 174.921 174.600 0.046 0.000 1.195 133 S CA -0.574 57.662 58.200 0.061 0.000 1.050 133 S CB 0.532 63.767 63.200 0.060 0.000 1.012 133 S HN 0.462 nan 8.310 nan 0.000 0.511 134 D N 0.544 120.961 120.400 0.027 0.000 2.494 134 D HA 0.048 4.709 4.640 0.034 0.000 0.249 134 D C 0.579 176.910 176.300 0.051 0.000 1.223 134 D CA -0.329 53.686 54.000 0.025 0.000 0.865 134 D CB -1.133 39.674 40.800 0.012 0.000 0.974 134 D HN 0.589 nan 8.370 nan 0.000 0.491 135 T N -1.095 113.506 114.554 0.078 0.000 2.851 135 T HA 0.231 4.601 4.350 0.034 0.000 0.298 135 T C 0.231 174.999 174.700 0.114 0.000 0.977 135 T CA -1.093 61.069 62.100 0.103 0.000 1.126 135 T CB 1.105 70.061 68.868 0.146 0.000 0.916 135 T HN 0.270 nan 8.240 nan 0.000 0.529 136 N N 2.989 121.748 118.700 0.097 0.000 2.456 136 N HA 0.246 5.007 4.740 0.034 0.000 0.296 136 N C 0.903 176.481 175.510 0.113 0.000 1.102 136 N CA -1.304 51.804 53.050 0.097 0.000 0.924 136 N CB 0.702 39.231 38.487 0.070 0.000 1.186 136 N HN 0.624 nan 8.380 nan 0.000 0.492 137 I N 1.067 121.705 120.570 0.113 0.000 2.151 137 I HA -0.331 3.860 4.170 0.034 0.000 0.243 137 I C 1.905 178.125 176.117 0.171 0.000 1.080 137 I CA 1.225 62.605 61.300 0.134 0.000 1.339 137 I CB -0.190 37.866 38.000 0.094 0.000 1.039 137 I HN 0.519 nan 8.210 nan 0.000 0.409 138 L N 0.085 121.393 121.223 0.141 0.000 2.042 138 L HA -0.273 4.088 4.340 0.034 0.000 0.210 138 L C 2.150 179.126 176.870 0.176 0.000 1.076 138 L CA 1.372 56.310 54.840 0.163 0.000 0.749 138 L CB -0.829 41.294 42.059 0.106 0.000 0.893 138 L HN 0.304 nan 8.230 nan 0.000 0.432 139 D N -0.648 119.826 120.400 0.123 0.000 2.144 139 D HA -0.122 4.539 4.640 0.034 0.000 0.200 139 D C 2.202 178.554 176.300 0.088 0.000 0.978 139 D CA 1.517 55.575 54.000 0.096 0.000 0.833 139 D CB -0.153 40.692 40.800 0.074 0.000 0.961 139 D HN 0.276 nan 8.370 nan 0.000 0.470 140 T N 0.274 114.883 114.554 0.091 0.000 2.788 140 T HA -0.161 4.210 4.350 0.034 0.000 0.268 140 T C 1.654 176.392 174.700 0.063 0.000 1.044 140 T CA 0.609 62.724 62.100 0.027 0.000 1.139 140 T CB -0.253 68.555 68.868 -0.099 0.000 0.867 140 T HN 0.366 nan 8.240 nan 0.000 0.454 141 W N 1.918 123.204 121.300 -0.023 0.000 2.358 141 W HA -0.153 4.521 4.660 0.023 0.000 0.303 141 W C 2.548 179.072 176.519 0.009 0.000 1.208 141 W CA 1.201 58.539 57.345 -0.010 0.000 1.274 141 W CB -0.388 29.078 29.460 0.009 0.000 1.138 141 W HN 0.304 nan 8.180 nan 0.000 0.515 142 A N 0.822 123.672 122.820 0.050 0.000 1.940 142 A HA -0.126 4.214 4.320 0.034 0.000 0.219 142 A C 2.120 179.640 177.584 -0.107 0.000 1.176 142 A CA 2.596 54.610 52.037 -0.039 0.000 0.631 142 A CB -1.259 17.762 19.000 0.035 0.000 0.814 142 A HN 0.307 nan 8.150 nan 0.000 0.446 143 A N -0.805 121.966 122.820 -0.081 0.000 1.933 143 A HA -0.115 4.225 4.320 0.034 0.000 0.218 143 A C 2.179 179.679 177.584 -0.140 0.000 1.175 143 A CA 1.879 53.870 52.037 -0.078 0.000 0.628 143 A CB -0.472 18.508 19.000 -0.032 0.000 0.814 143 A HN 0.446 nan 8.150 nan 0.000 0.444 144 M N -0.333 119.113 119.600 -0.258 0.000 2.117 144 M HA -0.156 4.344 4.480 0.034 0.000 0.262 144 M C 1.884 177.958 176.300 -0.375 0.000 1.065 144 M CA 1.545 56.632 55.300 -0.355 0.000 1.114 144 M CB -1.496 30.723 32.600 -0.636 0.000 1.361 144 M HN 0.538 nan 8.290 nan 0.000 0.408 145 E N 0.191 120.128 120.200 -0.438 0.000 2.118 145 E HA -0.199 4.171 4.350 0.034 0.000 0.195 145 E C 1.905 178.481 176.600 -0.040 0.000 0.992 145 E CA 1.044 57.341 56.400 -0.171 0.000 0.804 145 E CB -0.141 29.492 29.700 -0.112 0.000 0.741 145 E HN 0.584 nan 8.360 nan 0.000 0.458 146 E N 0.597 120.751 120.200 -0.077 0.000 2.153 146 E HA -0.179 4.191 4.350 0.034 0.000 0.194 146 E C 2.212 178.776 176.600 -0.060 0.000 0.988 146 E CA 0.701 57.075 56.400 -0.043 0.000 0.811 146 E CB -0.106 29.568 29.700 -0.043 0.000 0.746 146 E HN 0.324 nan 8.360 nan 0.000 0.466 147 L N 0.531 121.697 121.223 -0.094 0.000 2.083 147 L HA -0.169 4.192 4.340 0.034 0.000 0.209 147 L C 2.503 179.297 176.870 -0.127 0.000 1.083 147 L CA 0.660 55.434 54.840 -0.111 0.000 0.752 147 L CB -0.527 41.459 42.059 -0.122 0.000 0.899 147 L HN 0.017 nan 8.230 nan 0.000 0.433 148 V N -0.275 119.548 119.914 -0.152 0.000 2.295 148 V HA -0.281 3.859 4.120 0.034 0.000 0.246 148 V C 1.944 177.957 176.094 -0.135 0.000 1.049 148 V CA 1.908 64.081 62.300 -0.213 0.000 1.024 148 V CB -0.508 31.053 31.823 -0.436 0.000 0.648 148 V HN 0.432 nan 8.190 nan 0.000 0.447 149 D N -0.288 120.087 120.400 -0.042 0.000 2.312 149 D HA -0.089 4.572 4.640 0.034 0.000 0.211 149 D C 1.922 178.202 176.300 -0.033 0.000 0.964 149 D CA 0.735 54.734 54.000 -0.002 0.000 0.877 149 D CB -0.010 40.822 40.800 0.054 0.000 0.924 149 D HN 0.589 nan 8.370 nan 0.000 0.515 150 E N -0.618 119.549 120.200 -0.053 0.000 2.474 150 E HA 0.226 4.597 4.350 0.034 0.000 0.195 150 E C 1.168 177.726 176.600 -0.070 0.000 1.039 150 E CA 0.200 56.566 56.400 -0.056 0.000 0.881 150 E CB 0.659 30.325 29.700 -0.056 0.000 0.970 150 E HN 0.187 nan 8.360 nan 0.000 0.486 151 G N 1.140 109.885 108.800 -0.090 0.000 2.159 151 G HA2 -0.249 3.732 3.960 0.034 0.000 0.256 151 G HA3 -0.249 3.732 3.960 0.034 0.000 0.256 151 G C 0.868 175.714 174.900 -0.090 0.000 0.977 151 G CA 0.141 45.179 45.100 -0.103 0.000 0.652 151 G HN 0.196 nan 8.290 nan 0.000 0.531 152 L N -0.158 121.007 121.223 -0.097 0.000 2.240 152 L HA 0.307 4.668 4.340 0.034 0.000 0.211 152 L C 1.602 178.413 176.870 -0.099 0.000 1.106 152 L CA 2.030 56.809 54.840 -0.101 0.000 0.793 152 L CB -1.070 40.898 42.059 -0.152 0.000 0.927 152 L HN 0.882 nan 8.230 nan 0.000 0.446 153 V N -4.393 115.449 119.914 -0.119 0.000 2.925 153 V HA 0.419 4.559 4.120 0.034 0.000 0.311 153 V C 0.679 176.694 176.094 -0.131 0.000 1.104 153 V CA -0.966 61.270 62.300 -0.107 0.000 0.954 153 V CB 2.482 34.227 31.823 -0.131 0.000 1.022 153 V HN -0.004 nan 8.190 nan 0.000 0.427 154 K N 2.081 122.412 120.400 -0.115 0.000 2.262 154 K HA 0.616 4.956 4.320 0.034 0.000 0.200 154 K C 0.600 177.105 176.600 -0.158 0.000 1.049 154 K CA 1.248 57.437 56.287 -0.163 0.000 0.979 154 K CB 0.692 33.096 32.500 -0.160 0.000 0.773 154 K HN 1.039 nan 8.250 nan 0.000 0.474 155 A N 1.266 124.017 122.820 -0.115 0.000 2.572 155 A HA 0.625 4.965 4.320 0.034 0.000 0.295 155 A C -1.102 176.457 177.584 -0.042 0.000 1.072 155 A CA -0.930 51.062 52.037 -0.074 0.000 0.691 155 A CB 1.103 20.112 19.000 0.015 0.000 1.291 155 A HN 0.226 nan 8.150 nan 0.000 0.404 156 I N -1.023 119.535 120.570 -0.021 0.000 2.740 156 I HA 1.001 5.192 4.170 0.034 0.000 0.303 156 I C 0.175 176.408 176.117 0.193 0.000 1.044 156 I CA -0.775 60.530 61.300 0.008 0.000 1.064 156 I CB 2.288 40.139 38.000 -0.248 0.000 1.249 156 I HN 0.939 nan 8.210 nan 0.000 0.433 157 G N 3.817 112.737 108.800 0.200 0.000 2.706 157 G HA2 0.702 4.682 3.960 0.034 0.000 0.307 157 G HA3 0.702 4.682 3.960 0.034 0.000 0.307 157 G C -1.321 173.591 174.900 0.019 0.000 1.307 157 G CA -0.788 44.412 45.100 0.167 0.000 0.790 157 G HN 0.992 nan 8.290 nan 0.000 0.503 158 I N -2.764 117.668 120.570 -0.230 0.000 3.042 158 I HA 0.898 5.088 4.170 0.034 0.000 0.310 158 I C -0.914 175.003 176.117 -0.334 0.000 1.117 158 I CA -1.076 59.895 61.300 -0.548 0.000 1.003 158 I CB 2.286 39.473 38.000 -1.355 0.000 1.228 158 I HN 0.639 nan 8.210 nan 0.000 0.443 159 S N 2.259 117.818 115.700 -0.234 0.000 2.546 159 S HA 0.428 4.918 4.470 0.034 0.000 0.272 159 S C -0.311 174.285 174.600 -0.007 0.000 1.140 159 S CA -0.481 57.661 58.200 -0.096 0.000 0.920 159 S CB 0.851 63.956 63.200 -0.158 0.000 1.083 159 S HN 0.941 nan 8.310 nan 0.000 0.476 160 N N 1.220 119.902 118.700 -0.029 0.000 2.741 160 N HA -0.149 4.612 4.740 0.034 0.000 0.250 160 N C -1.130 174.430 175.510 0.083 0.000 1.115 160 N CA 0.839 53.842 53.050 -0.078 0.000 0.724 160 N CB -1.450 36.629 38.487 -0.680 0.000 1.090 160 N HN 0.452 nan 8.380 nan 0.000 0.558 161 F N 1.990 121.868 119.950 -0.119 0.000 2.410 161 F HA 0.249 4.795 4.527 0.032 0.000 0.348 161 F C 1.473 177.242 175.800 -0.052 0.000 1.106 161 F CA -1.203 56.737 58.000 -0.101 0.000 1.163 161 F CB 0.591 39.529 39.000 -0.102 0.000 1.129 161 F HN 0.088 nan 8.300 nan 0.000 0.516 162 N N 1.026 119.749 118.700 0.039 0.000 2.364 162 N HA 0.038 4.798 4.740 0.034 0.000 0.264 162 N C 1.126 176.643 175.510 0.012 0.000 1.263 162 N CA -0.110 52.959 53.050 0.032 0.000 0.959 162 N CB -0.108 38.361 38.487 -0.031 0.000 1.204 162 N HN 0.706 nan 8.380 nan 0.000 0.550 163 H N -0.727 118.201 119.070 -0.237 0.000 2.319 163 H HA -0.033 4.543 4.556 0.033 0.000 0.297 163 H C 1.488 176.609 175.328 -0.345 0.000 1.097 163 H CA 2.006 57.808 56.048 -0.410 0.000 1.285 163 H CB 0.032 29.111 29.762 -1.140 0.000 1.368 163 H HN 0.452 nan 8.280 nan 0.000 0.495 164 L N -0.009 121.169 121.223 -0.075 0.000 2.217 164 L HA -0.134 4.226 4.340 0.034 0.000 0.211 164 L C 2.502 179.352 176.870 -0.033 0.000 1.107 164 L CA 0.963 55.763 54.840 -0.067 0.000 0.783 164 L CB -0.273 41.717 42.059 -0.114 0.000 0.919 164 L HN 0.461 nan 8.230 nan 0.000 0.442 165 Q N -0.740 119.040 119.800 -0.033 0.000 2.137 165 Q HA -0.119 4.242 4.340 0.034 0.000 0.198 165 Q C 2.361 178.447 176.000 0.143 0.000 0.960 165 Q CA 1.044 56.847 55.803 0.001 0.000 0.847 165 Q CB 0.003 28.641 28.738 -0.167 0.000 0.915 165 Q HN 0.320 nan 8.270 nan 0.000 0.448 166 V N 1.348 121.349 119.914 0.145 0.000 2.287 166 V HA -0.304 3.836 4.120 0.034 0.000 0.248 166 V C 2.181 178.316 176.094 0.069 0.000 1.053 166 V CA 2.215 64.575 62.300 0.101 0.000 1.027 166 V CB -0.609 31.290 31.823 0.127 0.000 0.646 166 V HN 0.422 nan 8.190 nan 0.000 0.447 167 E N -0.310 119.940 120.200 0.083 0.000 2.085 167 E HA -0.311 4.059 4.350 0.034 0.000 0.194 167 E C 2.235 178.855 176.600 0.033 0.000 0.994 167 E CA 2.018 58.471 56.400 0.089 0.000 0.801 167 E CB -0.190 29.541 29.700 0.052 0.000 0.743 167 E HN 0.584 nan 8.360 nan 0.000 0.453 168 M N 0.387 119.995 119.600 0.014 0.000 2.080 168 M HA -0.212 4.288 4.480 0.034 0.000 0.260 168 M C 2.040 178.323 176.300 -0.029 0.000 1.068 168 M CA 1.743 57.043 55.300 0.000 0.000 1.109 168 M CB -0.098 32.504 32.600 0.004 0.000 1.342 168 M HN 0.181 nan 8.290 nan 0.000 0.405 169 I N 0.028 120.550 120.570 -0.080 0.000 2.252 169 I HA -0.292 3.898 4.170 0.034 0.000 0.245 169 I C 2.174 178.177 176.117 -0.189 0.000 1.102 169 I CA 1.003 62.170 61.300 -0.222 0.000 1.385 169 I CB -0.444 37.241 38.000 -0.525 0.000 1.064 169 I HN 0.365 nan 8.210 nan 0.000 0.414 170 L N 0.703 121.848 121.223 -0.131 0.000 2.127 170 L HA -0.210 4.150 4.340 0.034 0.000 0.211 170 L C 1.463 178.312 176.870 -0.035 0.000 1.089 170 L CA 1.164 55.956 54.840 -0.080 0.000 0.757 170 L CB -0.592 41.448 42.059 -0.032 0.000 0.899 170 L HN 0.355 nan 8.230 nan 0.000 0.434 171 N N -0.072 118.617 118.700 -0.017 0.000 2.322 171 N HA 0.000 4.761 4.740 0.034 0.000 0.194 171 N C 0.365 175.875 175.510 0.000 0.000 1.126 171 N CA 0.181 53.231 53.050 0.001 0.000 0.845 171 N CB 0.079 38.574 38.487 0.014 0.000 0.976 171 N HN 0.253 nan 8.380 nan 0.000 0.475 172 K N 2.259 122.654 120.400 -0.008 0.000 2.484 172 K HA 0.066 4.407 4.320 0.034 0.000 0.280 172 K C -2.430 174.185 176.600 0.025 0.000 1.013 172 K CA -1.092 55.205 56.287 0.016 0.000 1.029 172 K CB 0.461 32.982 32.500 0.034 0.000 0.902 172 K HN -0.119 nan 8.250 nan 0.000 0.481 173 P HA 0.031 nan 4.420 nan 0.000 0.267 173 P C 0.016 177.332 177.300 0.027 0.000 1.209 173 P CA 0.610 63.723 63.100 0.022 0.000 0.763 173 P CB 0.801 32.513 31.700 0.021 0.000 0.816 174 G N 2.227 111.036 108.800 0.015 0.000 2.153 174 G HA2 -0.279 3.702 3.960 0.034 0.000 0.252 174 G HA3 -0.279 3.702 3.960 0.034 0.000 0.252 174 G C 0.010 174.917 174.900 0.012 0.000 0.994 174 G CA -0.327 44.778 45.100 0.007 0.000 0.698 174 G HN 0.598 nan 8.290 nan 0.000 0.521 175 L N 0.195 121.437 121.223 0.031 0.000 2.601 175 L HA 0.374 4.735 4.340 0.034 0.000 0.277 175 L C 1.492 178.358 176.870 -0.006 0.000 1.219 175 L CA 1.805 56.684 54.840 0.065 0.000 0.915 175 L CB 0.558 42.650 42.059 0.055 0.000 1.160 175 L HN 0.296 nan 8.230 nan 0.000 0.494 176 K N 3.492 123.862 120.400 -0.050 0.000 2.214 176 K HA 0.103 4.443 4.320 0.034 0.000 0.201 176 K C -0.621 175.685 176.600 -0.491 0.000 1.049 176 K CA 0.312 56.396 56.287 -0.339 0.000 0.978 176 K CB 0.282 32.477 32.500 -0.509 0.000 0.842 176 K HN 0.572 nan 8.250 nan 0.000 0.474 177 Y N 1.570 121.973 120.300 0.172 0.000 2.361 177 Y HA 0.345 4.914 4.550 0.032 0.000 0.337 177 Y C -0.632 175.473 175.900 0.342 0.000 0.965 177 Y CA -1.199 57.013 58.100 0.186 0.000 1.091 177 Y CB 1.549 40.073 38.460 0.106 0.000 1.182 177 Y HN -0.221 nan 8.280 nan 0.000 0.450 178 K N 4.177 124.775 120.400 0.331 0.000 2.319 178 K HA 0.229 4.569 4.320 0.034 0.000 0.265 178 K C -2.511 174.252 176.600 0.272 0.000 1.000 178 K CA -1.573 54.828 56.287 0.190 0.000 0.943 178 K CB 0.114 32.651 32.500 0.062 0.000 0.950 178 K HN 0.293 nan 8.250 nan 0.000 0.485 179 P HA -0.062 nan 4.420 nan 0.000 0.268 179 P C -0.427 176.904 177.300 0.050 0.000 1.204 179 P CA 0.275 63.411 63.100 0.060 0.000 0.768 179 P CB 0.939 32.449 31.700 -0.317 0.000 0.842 180 A N 3.248 126.126 122.820 0.096 0.000 1.975 180 A HA 0.153 4.494 4.320 0.034 0.000 0.215 180 A C 0.664 178.251 177.584 0.006 0.000 1.170 180 A CA 1.284 53.350 52.037 0.048 0.000 0.656 180 A CB 0.024 19.067 19.000 0.072 0.000 0.821 180 A HN 0.423 nan 8.150 nan 0.000 0.449 181 V N 0.089 120.000 119.914 -0.005 0.000 2.971 181 V HA 0.379 4.520 4.120 0.034 0.000 0.309 181 V C -1.514 174.536 176.094 -0.074 0.000 1.130 181 V CA -0.987 61.297 62.300 -0.026 0.000 0.964 181 V CB 2.063 33.893 31.823 0.012 0.000 1.029 181 V HN 0.381 nan 8.190 nan 0.000 0.427 182 N N 2.798 121.453 118.700 -0.075 0.000 2.443 182 N HA 0.306 5.067 4.740 0.034 0.000 0.269 182 N C -0.793 174.698 175.510 -0.032 0.000 0.985 182 N CA -0.359 52.639 53.050 -0.088 0.000 0.921 182 N CB 1.862 40.302 38.487 -0.078 0.000 1.195 182 N HN 0.803 nan 8.380 nan 0.000 0.492 183 Q N 4.682 124.476 119.800 -0.010 0.000 2.331 183 Q HA 0.487 4.847 4.340 0.034 0.000 0.257 183 Q C -0.616 175.450 176.000 0.109 0.000 0.957 183 Q CA -0.541 55.305 55.803 0.071 0.000 0.923 183 Q CB 0.476 29.274 28.738 0.100 0.000 1.212 183 Q HN 0.735 nan 8.270 nan 0.000 0.443 184 I N -0.294 120.277 120.570 0.002 0.000 2.969 184 I HA 0.546 4.736 4.170 0.034 0.000 0.307 184 I C -0.693 174.955 176.117 -0.781 0.000 1.149 184 I CA -1.244 59.918 61.300 -0.231 0.000 1.008 184 I CB 2.079 40.005 38.000 -0.122 0.000 1.232 184 I HN 0.515 nan 8.210 nan 0.000 0.435 185 E N 2.560 122.024 120.200 -1.227 0.000 2.376 185 E HA 0.304 4.674 4.350 0.034 0.000 0.266 185 E C -1.498 174.808 176.600 -0.491 0.000 1.009 185 E CA -0.164 55.592 56.400 -1.075 0.000 0.902 185 E CB 1.010 30.332 29.700 -0.631 0.000 0.972 185 E HN 0.737 nan 8.360 nan 0.000 0.439 186 C N 5.462 124.563 119.300 -0.331 0.000 2.931 186 C HA 0.592 5.073 4.460 0.034 0.000 0.370 186 C C -1.761 173.153 174.990 -0.127 0.000 1.071 186 C CA -0.359 58.486 59.018 -0.289 0.000 1.266 186 C CB 0.119 27.744 27.740 -0.192 0.000 1.691 186 C HN 1.070 nan 8.230 nan 0.000 0.511 187 H N 2.255 121.391 119.070 0.109 0.000 2.887 187 H HA 0.468 5.045 4.556 0.034 0.000 0.290 187 H C -3.011 172.478 175.328 0.268 0.000 1.429 187 H CA -1.160 55.005 56.048 0.194 0.000 1.137 187 H CB -0.034 29.810 29.762 0.137 0.000 1.824 187 H HN 0.076 nan 8.280 nan 0.000 0.520 188 P HA -0.102 nan 4.420 nan 0.000 0.222 188 P C 0.278 177.836 177.300 0.429 0.000 1.147 188 P CA 1.323 64.586 63.100 0.271 0.000 0.790 188 P CB -0.011 31.682 31.700 -0.012 0.000 0.780 189 Y N -1.854 118.804 120.300 0.597 0.000 2.490 189 Y HA 0.339 4.909 4.550 0.034 0.000 0.281 189 Y C 0.978 177.103 175.900 0.375 0.000 1.174 189 Y CA -0.523 57.885 58.100 0.513 0.000 1.295 189 Y CB -0.244 38.567 38.460 0.586 0.000 1.062 189 Y HN -0.133 nan 8.280 nan 0.000 0.522 190 L N 0.310 121.656 121.223 0.205 0.000 2.490 190 L HA 0.274 4.634 4.340 0.034 0.000 0.261 190 L C 0.789 177.592 176.870 -0.112 0.000 1.232 190 L CA 0.088 54.892 54.840 -0.060 0.000 0.892 190 L CB 0.298 42.174 42.059 -0.305 0.000 1.085 190 L HN 0.064 nan 8.230 nan 0.000 0.491 191 T N -2.080 112.486 114.554 0.019 0.000 3.054 191 T HA 0.055 4.425 4.350 0.034 0.000 0.259 191 T C 0.651 175.330 174.700 -0.036 0.000 1.092 191 T CA 0.529 62.646 62.100 0.029 0.000 1.121 191 T CB -0.056 68.876 68.868 0.106 0.000 0.912 191 T HN 0.520 nan 8.240 nan 0.000 0.489 192 Q N 0.347 120.127 119.800 -0.034 0.000 2.502 192 Q HA -0.204 4.156 4.340 0.034 0.000 0.273 192 Q C 0.742 176.716 176.000 -0.044 0.000 1.127 192 Q CA 1.009 56.790 55.803 -0.037 0.000 0.952 192 Q CB -1.891 26.809 28.738 -0.062 0.000 1.333 192 Q HN 0.773 nan 8.270 nan 0.000 0.494 193 E N 0.733 120.900 120.200 -0.055 0.000 2.077 193 E HA -0.185 4.186 4.350 0.034 0.000 0.193 193 E C 1.793 178.333 176.600 -0.100 0.000 0.989 193 E CA 1.351 57.710 56.400 -0.068 0.000 0.800 193 E CB -0.001 29.666 29.700 -0.055 0.000 0.746 193 E HN 0.429 nan 8.360 nan 0.000 0.452 194 K N 0.834 121.114 120.400 -0.201 0.000 2.002 194 K HA -0.169 4.172 4.320 0.034 0.000 0.209 194 K C 2.262 178.792 176.600 -0.117 0.000 1.048 194 K CA 0.871 56.917 56.287 -0.402 0.000 0.930 194 K CB -0.093 31.712 32.500 -1.159 0.000 0.714 194 K HN 0.006 nan 8.250 nan 0.000 0.438 195 L N 1.513 122.789 121.223 0.089 0.000 2.093 195 L HA -0.049 4.312 4.340 0.034 0.000 0.208 195 L C 1.928 178.891 176.870 0.155 0.000 1.085 195 L CA 1.379 56.408 54.840 0.315 0.000 0.755 195 L CB -0.265 41.986 42.059 0.320 0.000 0.904 195 L HN 0.257 nan 8.230 nan 0.000 0.435 196 I N -0.858 119.743 120.570 0.051 0.000 2.179 196 I HA -0.300 3.891 4.170 0.034 0.000 0.242 196 I C 2.560 178.678 176.117 0.001 0.000 1.088 196 I CA 1.370 62.670 61.300 0.000 0.000 1.357 196 I CB -0.467 37.504 38.000 -0.049 0.000 1.051 196 I HN 0.417 nan 8.210 nan 0.000 0.409 197 Q N 0.330 120.138 119.800 0.012 0.000 2.124 197 Q HA -0.264 4.096 4.340 0.034 0.000 0.202 197 Q C 2.192 178.214 176.000 0.038 0.000 0.977 197 Q CA 1.891 57.700 55.803 0.011 0.000 0.850 197 Q CB -0.343 28.401 28.738 0.011 0.000 0.901 197 Q HN 0.554 nan 8.270 nan 0.000 0.429 198 Y N 0.402 120.693 120.300 -0.014 0.000 2.114 198 Y HA -0.271 4.298 4.550 0.033 0.000 0.284 198 Y C 2.544 178.400 175.900 -0.073 0.000 1.143 198 Y CA 1.872 59.948 58.100 -0.040 0.000 1.135 198 Y CB -0.718 37.672 38.460 -0.117 0.000 0.980 198 Y HN 0.204 nan 8.280 nan 0.000 0.499 199 C N 0.618 119.838 119.300 -0.134 0.000 2.413 199 C HA -0.232 4.249 4.460 0.034 0.000 0.276 199 C C 2.654 177.519 174.990 -0.207 0.000 1.236 199 C CA 1.565 60.461 59.018 -0.205 0.000 1.735 199 C CB -1.238 26.459 27.740 -0.071 0.000 2.031 199 C HN 0.637 nan 8.230 nan 0.000 0.474 200 Q N 0.935 120.655 119.800 -0.133 0.000 2.084 200 Q HA -0.178 4.182 4.340 0.034 0.000 0.202 200 Q C 2.386 178.306 176.000 -0.133 0.000 0.978 200 Q CA 1.989 57.724 55.803 -0.113 0.000 0.844 200 Q CB -0.381 28.308 28.738 -0.081 0.000 0.898 200 Q HN 0.852 nan 8.270 nan 0.000 0.426 201 S N 0.410 116.017 115.700 -0.156 0.000 2.442 201 S HA -0.084 4.407 4.470 0.034 0.000 0.236 201 S C 1.533 176.018 174.600 -0.191 0.000 1.007 201 S CA 0.809 58.921 58.200 -0.148 0.000 0.965 201 S CB 0.070 63.196 63.200 -0.123 0.000 0.773 201 S HN 0.122 nan 8.310 nan 0.000 0.504 202 K N 0.643 120.873 120.400 -0.284 0.000 2.387 202 K HA 0.282 4.622 4.320 0.034 0.000 0.198 202 K C 1.260 177.760 176.600 -0.167 0.000 1.022 202 K CA 0.543 56.673 56.287 -0.262 0.000 1.128 202 K CB -0.082 32.172 32.500 -0.410 0.000 0.853 202 K HN 0.576 nan 8.250 nan 0.000 0.523 203 G N 2.033 110.751 108.800 -0.136 0.000 2.143 203 G HA2 -0.253 3.727 3.960 0.034 0.000 0.248 203 G HA3 -0.253 3.727 3.960 0.034 0.000 0.248 203 G C 0.072 174.920 174.900 -0.087 0.000 0.991 203 G CA -0.077 44.967 45.100 -0.093 0.000 0.689 203 G HN 0.309 nan 8.290 nan 0.000 0.522 204 I N 1.163 121.665 120.570 -0.113 0.000 2.304 204 I HA 0.316 4.507 4.170 0.034 0.000 0.291 204 I C 0.846 176.913 176.117 -0.084 0.000 1.018 204 I CA -0.973 60.268 61.300 -0.099 0.000 1.260 204 I CB 1.499 39.423 38.000 -0.127 0.000 1.390 204 I HN -0.127 nan 8.210 nan 0.000 0.475 205 V N 7.701 127.577 119.914 -0.063 0.000 2.572 205 V HA 0.091 4.232 4.120 0.034 0.000 0.291 205 V C 0.365 176.428 176.094 -0.051 0.000 1.039 205 V CA -0.316 61.949 62.300 -0.058 0.000 1.055 205 V CB 1.460 33.250 31.823 -0.055 0.000 0.969 205 V HN 0.372 nan 8.190 nan 0.000 0.482 206 V N 4.542 124.424 119.914 -0.052 0.000 2.439 206 V HA 0.339 4.480 4.120 0.034 0.000 0.282 206 V C 0.387 176.464 176.094 -0.028 0.000 1.039 206 V CA -0.317 61.957 62.300 -0.043 0.000 0.913 206 V CB 1.788 33.579 31.823 -0.054 0.000 0.983 206 V HN 0.966 nan 8.190 nan 0.000 0.460 207 T N 4.506 119.062 114.554 0.003 0.000 2.767 207 T HA 0.584 4.954 4.350 0.034 0.000 0.284 207 T C 0.175 174.899 174.700 0.039 0.000 0.973 207 T CA -0.222 61.905 62.100 0.045 0.000 0.996 207 T CB 1.363 70.296 68.868 0.108 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.990 126.826 122.820 0.025 0.000 2.302 208 A HA 0.597 4.937 4.320 0.034 0.000 0.295 208 A C -0.310 177.352 177.584 0.129 0.000 1.235 208 A CA -0.644 51.397 52.037 0.007 0.000 0.876 208 A CB -0.326 18.657 19.000 -0.028 0.000 1.133 208 A HN 0.824 nan 8.150 nan 0.000 0.533 209 Y N 0.942 121.297 120.300 0.091 0.000 2.488 209 Y HA 0.570 5.140 4.550 0.033 0.000 0.325 209 Y C 0.563 176.581 175.900 0.196 0.000 1.204 209 Y CA -1.368 56.817 58.100 0.142 0.000 1.229 209 Y CB 0.445 38.994 38.460 0.148 0.000 1.274 209 Y HN 0.768 nan 8.280 nan 0.000 0.493 210 S N 1.353 117.389 115.700 0.561 0.000 3.559 210 S HA -0.129 4.362 4.470 0.034 0.000 0.369 210 S C -1.783 173.018 174.600 0.334 0.000 0.987 210 S CA 0.653 59.118 58.200 0.440 0.000 1.187 210 S CB -1.335 62.195 63.200 0.550 0.000 0.914 210 S HN 0.857 nan 8.310 nan 0.000 0.480 211 P HA 0.002 nan 4.420 nan 0.000 0.226 211 P C 0.928 178.328 177.300 0.167 0.000 1.153 211 P CA 0.729 63.963 63.100 0.222 0.000 0.777 211 P CB -0.009 31.788 31.700 0.160 0.000 0.794 212 L N -1.677 119.616 121.223 0.118 0.000 2.628 212 L HA 0.369 4.729 4.340 0.034 0.000 0.229 212 L C 1.434 178.311 176.870 0.011 0.000 1.137 212 L CA 0.484 55.356 54.840 0.054 0.000 0.909 212 L CB -0.835 41.254 42.059 0.050 0.000 1.137 212 L HN 0.051 nan 8.230 nan 0.000 0.470 213 G N -0.075 108.720 108.800 -0.008 0.000 2.136 213 G HA2 -0.339 3.642 3.960 0.034 0.000 0.242 213 G HA3 -0.339 3.642 3.960 0.034 0.000 0.242 213 G C 0.518 175.467 174.900 0.081 0.000 0.989 213 G CA 0.352 45.431 45.100 -0.034 0.000 0.682 213 G HN 0.320 nan 8.290 nan 0.000 0.522 214 S N -0.344 115.403 115.700 0.079 0.000 3.524 214 S HA -0.150 4.340 4.470 0.034 0.000 0.377 214 S C 0.072 174.642 174.600 -0.050 0.000 0.949 214 S CA 1.102 59.314 58.200 0.020 0.000 1.264 214 S CB -0.255 63.005 63.200 0.099 0.000 0.918 214 S HN 0.656 nan 8.310 nan 0.000 0.517 215 P HA -0.064 nan 4.420 nan 0.000 0.225 215 P C 0.802 178.030 177.300 -0.120 0.000 1.148 215 P CA 1.326 64.403 63.100 -0.039 0.000 0.779 215 P CB -0.132 31.555 31.700 -0.022 0.000 0.780 216 D N -0.337 119.943 120.400 -0.201 0.000 2.328 216 D HA -0.048 4.612 4.640 0.034 0.000 0.221 216 D C 0.772 176.805 176.300 -0.445 0.000 1.072 216 D CA -0.247 53.584 54.000 -0.282 0.000 0.850 216 D CB -0.678 39.952 40.800 -0.284 0.000 0.922 216 D HN 0.249 nan 8.370 nan 0.000 0.516 217 R N 0.955 121.140 120.500 -0.524 0.000 2.570 217 R HA 0.136 4.496 4.340 0.034 0.000 0.277 217 R C -1.724 174.113 176.300 -0.772 0.000 1.039 217 R CA -0.873 54.717 56.100 -0.850 0.000 1.065 217 R CB 0.003 29.710 30.300 -0.988 0.000 0.964 217 R HN -0.180 nan 8.270 nan 0.000 0.428 218 P HA -0.114 nan 4.420 nan 0.000 0.222 218 P C 0.141 177.410 177.300 -0.052 0.000 1.147 218 P CA 1.073 64.025 63.100 -0.246 0.000 0.790 218 P CB -0.119 31.561 31.700 -0.032 0.000 0.780 219 W N -1.380 119.965 121.300 0.074 0.000 3.223 219 W HA 0.691 5.372 4.660 0.035 0.000 0.389 219 W C 0.029 176.600 176.519 0.087 0.000 1.118 219 W CA -1.023 56.367 57.345 0.076 0.000 1.902 219 W CB -1.209 28.302 29.460 0.086 0.000 1.094 219 W HN -0.158 nan 8.180 nan 0.000 0.666 220 A N 2.285 125.096 122.820 -0.016 0.000 2.531 220 A HA 0.306 4.646 4.320 0.034 0.000 0.236 220 A C 0.391 178.051 177.584 0.128 0.000 1.062 220 A CA 0.128 52.207 52.037 0.071 0.000 0.760 220 A CB 0.279 19.268 19.000 -0.018 0.000 0.995 220 A HN 0.390 nan 8.150 nan 0.000 0.501 221 K N 2.214 122.712 120.400 0.163 0.000 2.221 221 K HA 0.401 4.741 4.320 0.034 0.000 0.243 221 K C -2.027 174.626 176.600 0.087 0.000 0.968 221 K CA -1.829 54.530 56.287 0.120 0.000 0.846 221 K CB 1.207 33.788 32.500 0.136 0.000 1.141 221 K HN 0.288 nan 8.250 nan 0.000 0.434 222 P HA -0.196 nan 4.420 nan 0.000 0.225 222 P C 0.670 177.988 177.300 0.029 0.000 1.148 222 P CA 1.237 64.358 63.100 0.036 0.000 0.779 222 P CB 0.294 32.008 31.700 0.024 0.000 0.780 223 E N -1.409 118.813 120.200 0.038 0.000 2.460 223 E HA 0.006 4.377 4.350 0.034 0.000 0.200 223 E C -0.022 176.574 176.600 -0.007 0.000 1.011 223 E CA 0.025 56.432 56.400 0.012 0.000 0.912 223 E CB -0.648 29.060 29.700 0.014 0.000 0.953 223 E HN 0.089 nan 8.360 nan 0.000 0.494 224 D N 4.113 124.539 120.400 0.043 0.000 2.567 224 D HA -0.004 4.657 4.640 0.034 0.000 0.228 224 D C -2.085 174.096 176.300 -0.199 0.000 1.185 224 D CA -0.336 53.683 54.000 0.031 0.000 0.874 224 D CB 0.131 41.115 40.800 0.306 0.000 1.219 224 D HN 0.132 nan 8.370 nan 0.000 0.494 225 P HA 0.059 nan 4.420 nan 0.000 0.269 225 P C -0.649 176.470 177.300 -0.302 0.000 1.215 225 P CA -0.220 62.512 63.100 -0.614 0.000 0.780 225 P CB 0.646 31.611 31.700 -1.224 0.000 0.898 226 S N 1.961 117.627 115.700 -0.058 0.000 2.774 226 S HA 0.281 4.771 4.470 0.034 0.000 0.297 226 S C 1.068 175.707 174.600 0.064 0.000 1.143 226 S CA -0.693 57.528 58.200 0.034 0.000 1.090 226 S CB -0.296 62.905 63.200 0.002 0.000 1.019 226 S HN 0.260 nan 8.310 nan 0.000 0.482 227 L N 4.327 125.554 121.223 0.007 0.000 2.012 227 L HA -0.114 4.246 4.340 0.034 0.000 0.210 227 L C 2.132 178.958 176.870 -0.073 0.000 1.073 227 L CA 1.529 56.273 54.840 -0.159 0.000 0.748 227 L CB -0.380 41.515 42.059 -0.273 0.000 0.891 227 L HN 0.657 nan 8.230 nan 0.000 0.431 228 L N -0.726 120.476 121.223 -0.035 0.000 2.275 228 L HA -0.142 4.218 4.340 0.034 0.000 0.215 228 L C 2.006 178.865 176.870 -0.019 0.000 1.119 228 L CA 0.729 55.556 54.840 -0.021 0.000 0.790 228 L CB -0.244 41.809 42.059 -0.009 0.000 0.919 228 L HN 0.275 nan 8.230 nan 0.000 0.443 229 E N -0.991 119.198 120.200 -0.017 0.000 2.481 229 E HA 0.028 4.399 4.350 0.034 0.000 0.198 229 E C 0.016 176.600 176.600 -0.027 0.000 1.027 229 E CA 0.000 56.388 56.400 -0.020 0.000 0.900 229 E CB -0.017 29.672 29.700 -0.019 0.000 0.993 229 E HN 0.237 nan 8.360 nan 0.000 0.482 230 D N 1.995 122.379 120.400 -0.027 0.000 2.401 230 D HA 0.003 4.664 4.640 0.034 0.000 0.254 230 D C -1.646 174.620 176.300 -0.057 0.000 1.192 230 D CA -1.869 52.105 54.000 -0.043 0.000 0.885 230 D CB 1.618 42.398 40.800 -0.034 0.000 1.147 230 D HN -0.154 nan 8.370 nan 0.000 0.478 231 P HA -0.135 nan 4.420 nan 0.000 0.216 231 P C 1.113 178.386 177.300 -0.045 0.000 1.150 231 P CA 1.338 64.407 63.100 -0.051 0.000 0.843 231 P CB 0.253 31.920 31.700 -0.056 0.000 0.787 232 R N -1.020 119.432 120.500 -0.080 0.000 2.090 232 R HA 0.042 4.402 4.340 0.034 0.000 0.228 232 R C 2.334 178.659 176.300 0.041 0.000 1.110 232 R CA 1.013 57.091 56.100 -0.037 0.000 0.973 232 R CB -0.687 29.512 30.300 -0.167 0.000 0.869 232 R HN 0.255 nan 8.270 nan 0.000 0.440 233 I N 0.909 121.488 120.570 0.015 0.000 2.286 233 I HA -0.196 3.995 4.170 0.034 0.000 0.245 233 I C 1.879 178.009 176.117 0.023 0.000 1.104 233 I CA 1.191 62.517 61.300 0.044 0.000 1.397 233 I CB -0.224 37.781 38.000 0.009 0.000 1.072 233 I HN 0.066 nan 8.210 nan 0.000 0.417 234 K N 1.343 121.744 120.400 0.002 0.000 2.103 234 K HA -0.159 4.182 4.320 0.034 0.000 0.207 234 K C 2.277 178.881 176.600 0.006 0.000 1.048 234 K CA 1.579 57.866 56.287 -0.001 0.000 0.930 234 K CB -0.287 32.206 32.500 -0.012 0.000 0.716 234 K HN 0.325 nan 8.250 nan 0.000 0.444 235 A N 1.369 124.196 122.820 0.012 0.000 1.898 235 A HA -0.125 4.215 4.320 0.034 0.000 0.216 235 A C 2.122 179.721 177.584 0.026 0.000 1.181 235 A CA 1.191 53.236 52.037 0.013 0.000 0.620 235 A CB -0.523 18.486 19.000 0.015 0.000 0.819 235 A HN 0.166 nan 8.150 nan 0.000 0.442 236 I N -0.164 120.440 120.570 0.057 0.000 2.226 236 I HA -0.297 3.893 4.170 0.034 0.000 0.245 236 I C 2.986 179.187 176.117 0.140 0.000 1.100 236 I CA 1.060 62.424 61.300 0.106 0.000 1.374 236 I CB -0.357 37.714 38.000 0.118 0.000 1.057 236 I HN 0.362 nan 8.210 nan 0.000 0.413 237 A N 0.809 123.676 122.820 0.078 0.000 1.883 237 A HA -0.215 4.125 4.320 0.034 0.000 0.217 237 A C 2.555 180.144 177.584 0.009 0.000 1.186 237 A CA 2.040 54.101 52.037 0.040 0.000 0.624 237 A CB -0.945 18.058 19.000 0.006 0.000 0.822 237 A HN 0.441 nan 8.150 nan 0.000 0.444 238 A N -0.259 122.558 122.820 -0.005 0.000 1.933 238 A HA -0.195 4.146 4.320 0.034 0.000 0.218 238 A C 2.128 179.682 177.584 -0.050 0.000 1.175 238 A CA 2.081 54.102 52.037 -0.028 0.000 0.628 238 A CB -0.473 18.512 19.000 -0.024 0.000 0.814 238 A HN 0.594 nan 8.150 nan 0.000 0.444 239 K N -1.310 119.050 120.400 -0.066 0.000 2.147 239 K HA -0.181 4.160 4.320 0.034 0.000 0.205 239 K C 1.337 177.783 176.600 -0.257 0.000 1.049 239 K CA 1.482 57.671 56.287 -0.163 0.000 0.936 239 K CB -0.214 32.163 32.500 -0.206 0.000 0.722 239 K HN 0.653 nan 8.250 nan 0.000 0.446 240 H N 0.507 119.529 119.070 -0.079 0.000 2.551 240 H HA 0.124 4.700 4.556 0.034 0.000 0.271 240 H C -0.159 175.049 175.328 -0.201 0.000 0.984 240 H CA 0.179 56.147 56.048 -0.135 0.000 1.164 240 H CB 0.327 29.970 29.762 -0.199 0.000 1.437 240 H HN 0.288 nan 8.280 nan 0.000 0.550 241 N N 1.814 120.471 118.700 -0.072 0.000 2.727 241 N HA -0.160 4.601 4.740 0.034 0.000 0.249 241 N C -0.433 174.989 175.510 -0.146 0.000 1.048 241 N CA 0.833 53.830 53.050 -0.088 0.000 0.714 241 N CB -0.483 37.963 38.487 -0.068 0.000 0.959 241 N HN 0.381 nan 8.380 nan 0.000 0.544 242 K N -0.137 120.156 120.400 -0.179 0.000 2.395 242 K HA 0.491 4.831 4.320 0.034 0.000 0.245 242 K C 0.849 177.380 176.600 -0.116 0.000 1.017 242 K CA -0.455 55.688 56.287 -0.239 0.000 0.852 242 K CB 1.040 33.212 32.500 -0.546 0.000 1.311 242 K HN 0.186 nan 8.250 nan 0.000 0.452 243 T N -2.803 111.706 114.554 -0.075 0.000 2.849 243 T HA 0.049 4.420 4.350 0.034 0.000 0.284 243 T C 1.360 176.054 174.700 -0.010 0.000 1.004 243 T CA -0.064 62.020 62.100 -0.027 0.000 1.021 243 T CB 1.036 69.902 68.868 -0.003 0.000 1.013 243 T HN 0.508 nan 8.240 nan 0.000 0.527 244 T N 0.374 114.928 114.554 0.000 0.000 2.746 244 T HA -0.086 4.285 4.350 0.034 0.000 0.267 244 T C 2.217 176.932 174.700 0.025 0.000 1.039 244 T CA 1.764 63.869 62.100 0.009 0.000 1.142 244 T CB -1.116 67.751 68.868 -0.001 0.000 0.866 244 T HN 0.791 nan 8.240 nan 0.000 0.444 245 A N 0.778 123.616 122.820 0.029 0.000 1.908 245 A HA -0.161 4.179 4.320 0.034 0.000 0.218 245 A C 2.260 179.886 177.584 0.070 0.000 1.181 245 A CA 1.966 54.032 52.037 0.048 0.000 0.627 245 A CB -0.753 18.276 19.000 0.049 0.000 0.818 245 A HN 0.694 nan 8.150 nan 0.000 0.445 246 Q N -0.629 119.217 119.800 0.076 0.000 2.124 246 Q HA -0.109 4.251 4.340 0.034 0.000 0.202 246 Q C 2.119 178.246 176.000 0.211 0.000 0.977 246 Q CA 1.574 57.458 55.803 0.135 0.000 0.850 246 Q CB -0.345 28.463 28.738 0.116 0.000 0.901 246 Q HN 0.500 nan 8.270 nan 0.000 0.429 247 V N 1.015 121.024 119.914 0.159 0.000 2.343 247 V HA -0.251 3.890 4.120 0.034 0.000 0.247 247 V C 2.112 178.281 176.094 0.124 0.000 1.051 247 V CA 1.518 63.917 62.300 0.165 0.000 1.036 247 V CB -0.432 31.445 31.823 0.089 0.000 0.654 247 V HN 0.357 nan 8.190 nan 0.000 0.451 248 L N -0.886 120.395 121.223 0.096 0.000 2.201 248 L HA -0.140 4.220 4.340 0.034 0.000 0.212 248 L C 2.225 179.181 176.870 0.144 0.000 1.105 248 L CA 1.439 56.351 54.840 0.120 0.000 0.775 248 L CB -0.383 41.724 42.059 0.079 0.000 0.913 248 L HN 0.293 nan 8.230 nan 0.000 0.440 249 I N -0.929 119.692 120.570 0.086 0.000 2.400 249 I HA -0.180 4.011 4.170 0.034 0.000 0.248 249 I C 2.692 178.776 176.117 -0.054 0.000 1.109 249 I CA 0.496 61.810 61.300 0.023 0.000 1.425 249 I CB -0.099 37.904 38.000 0.004 0.000 1.094 249 I HN 0.122 nan 8.210 nan 0.000 0.425 250 R N 1.081 121.539 120.500 -0.070 0.000 2.096 250 R HA -0.210 4.151 4.340 0.034 0.000 0.235 250 R C 2.158 178.400 176.300 -0.097 0.000 1.127 250 R CA 1.497 57.466 56.100 -0.217 0.000 0.968 250 R CB -0.824 29.249 30.300 -0.379 0.000 0.861 250 R HN 0.259 nan 8.270 nan 0.000 0.440 251 F N 2.379 122.253 119.950 -0.126 0.000 2.043 251 F HA -0.105 4.443 4.527 0.035 0.000 0.297 251 F C -1.013 174.730 175.800 -0.096 0.000 1.121 251 F CA 1.376 59.319 58.000 -0.094 0.000 1.199 251 F CB -1.197 37.777 39.000 -0.044 0.000 0.968 251 F HN 0.096 nan 8.300 nan 0.000 0.478 252 P HA -0.176 nan 4.420 nan 0.000 0.219 252 P C 1.988 179.134 177.300 -0.258 0.000 1.150 252 P CA 1.927 64.801 63.100 -0.377 0.000 0.814 252 P CB -0.372 31.200 31.700 -0.214 0.000 0.787 253 M N -0.418 119.055 119.600 -0.213 0.000 2.108 253 M HA -0.180 4.320 4.480 0.034 0.000 0.261 253 M C 2.229 178.410 176.300 -0.197 0.000 1.066 253 M CA 1.881 57.053 55.300 -0.214 0.000 1.107 253 M CB -0.919 31.504 32.600 -0.295 0.000 1.356 253 M HN -0.028 nan 8.290 nan 0.000 0.406 254 Q N -0.249 119.432 119.800 -0.198 0.000 2.472 254 Q HA -0.021 4.339 4.340 0.034 0.000 0.208 254 Q C 1.205 177.115 176.000 -0.151 0.000 0.958 254 Q CA 0.485 56.194 55.803 -0.156 0.000 0.932 254 Q CB 0.095 28.759 28.738 -0.123 0.000 1.007 254 Q HN 0.509 nan 8.270 nan 0.000 0.508 255 R N 0.335 120.713 120.500 -0.204 0.000 2.359 255 R HA 0.072 4.433 4.340 0.034 0.000 0.231 255 R C 0.116 176.325 176.300 -0.151 0.000 0.913 255 R CA -0.007 55.975 56.100 -0.196 0.000 1.075 255 R CB 0.058 30.180 30.300 -0.298 0.000 1.087 255 R HN 0.149 nan 8.270 nan 0.000 0.515 256 N N 0.413 119.033 118.700 -0.133 0.000 2.776 256 N HA -0.153 4.607 4.740 0.034 0.000 0.250 256 N C -0.984 174.464 175.510 -0.103 0.000 1.112 256 N CA 0.556 53.543 53.050 -0.105 0.000 0.733 256 N CB -1.080 37.355 38.487 -0.086 0.000 1.097 256 N HN 0.190 nan 8.380 nan 0.000 0.558 257 L N -0.455 120.694 121.223 -0.123 0.000 2.399 257 L HA 0.584 4.944 4.340 0.034 0.000 0.265 257 L C 0.863 177.687 176.870 -0.077 0.000 1.089 257 L CA -1.219 53.559 54.840 -0.103 0.000 0.802 257 L CB 1.142 43.124 42.059 -0.129 0.000 1.180 257 L HN -0.195 nan 8.230 nan 0.000 0.454 258 V N 1.765 121.656 119.914 -0.038 0.000 2.686 258 V HA 0.412 4.553 4.120 0.034 0.000 0.295 258 V C -0.042 176.066 176.094 0.024 0.000 1.057 258 V CA -0.428 61.879 62.300 0.012 0.000 1.012 258 V CB 2.056 33.913 31.823 0.056 0.000 1.006 258 V HN 0.477 nan 8.190 nan 0.000 0.477 259 V N 5.852 125.787 119.914 0.036 0.000 2.841 259 V HA 0.618 4.759 4.120 0.034 0.000 0.310 259 V C -0.604 175.522 176.094 0.054 0.000 1.090 259 V CA -0.546 61.777 62.300 0.040 0.000 0.930 259 V CB 2.058 33.881 31.823 -0.001 0.000 1.014 259 V HN 0.802 nan 8.190 nan 0.000 0.425 260 I N 4.193 124.814 120.570 0.086 0.000 2.956 260 I HA 0.547 4.738 4.170 0.034 0.000 0.311 260 I C -2.592 173.598 176.117 0.122 0.000 1.436 260 I CA -1.784 59.559 61.300 0.072 0.000 0.872 260 I CB 1.288 39.323 38.000 0.058 0.000 2.099 260 I HN 0.371 nan 8.210 nan 0.000 0.624 261 P HA 0.015 nan 4.420 nan 0.000 0.268 261 P C -0.616 176.748 177.300 0.108 0.000 1.205 261 P CA 0.084 63.263 63.100 0.131 0.000 0.771 261 P CB 1.161 32.945 31.700 0.140 0.000 0.858 262 K N 2.073 122.517 120.400 0.073 0.000 2.156 262 K HA 0.465 4.806 4.320 0.034 0.000 0.271 262 K C -0.887 175.711 176.600 -0.003 0.000 0.995 262 K CA -0.359 55.941 56.287 0.021 0.000 0.890 262 K CB 0.904 33.402 32.500 -0.003 0.000 1.073 262 K HN 0.485 nan 8.250 nan 0.000 0.454 263 S N 2.158 117.841 115.700 -0.029 0.000 2.537 263 S HA 0.343 4.834 4.470 0.034 0.000 0.270 263 S C -0.172 174.391 174.600 -0.061 0.000 1.142 263 S CA -0.523 57.654 58.200 -0.038 0.000 0.870 263 S CB 1.207 64.403 63.200 -0.007 0.000 1.112 263 S HN 0.415 nan 8.310 nan 0.000 0.466 264 V N 0.776 120.655 119.914 -0.059 0.000 3.427 264 V HA 0.454 4.594 4.120 0.034 0.000 0.305 264 V C 0.287 176.356 176.094 -0.043 0.000 1.412 264 V CA 0.029 62.295 62.300 -0.057 0.000 1.086 264 V CB 0.015 31.803 31.823 -0.058 0.000 0.964 264 V HN 0.690 nan 8.190 nan 0.000 0.439 265 T N 3.472 118.007 114.554 -0.032 0.000 2.733 265 T HA 0.387 4.758 4.350 0.034 0.000 0.294 265 T C -1.783 172.911 174.700 -0.009 0.000 0.956 265 T CA -0.715 61.374 62.100 -0.019 0.000 0.987 265 T CB 1.667 70.528 68.868 -0.012 0.000 0.920 265 T HN 0.182 nan 8.240 nan 0.000 0.470 266 P HA -0.101 nan 4.420 nan 0.000 0.216 266 P C 1.248 178.562 177.300 0.023 0.000 1.150 266 P CA 0.949 64.049 63.100 -0.000 0.000 0.837 266 P CB 0.301 32.000 31.700 -0.003 0.000 0.786 267 E N -0.783 119.431 120.200 0.024 0.000 2.110 267 E HA -0.137 4.234 4.350 0.034 0.000 0.193 267 E C 2.076 178.710 176.600 0.057 0.000 0.988 267 E CA 1.122 57.545 56.400 0.038 0.000 0.804 267 E CB -0.507 29.209 29.700 0.026 0.000 0.745 267 E HN 0.216 nan 8.360 nan 0.000 0.458 268 R N -0.039 120.491 120.500 0.049 0.000 2.090 268 R HA 0.047 4.408 4.340 0.034 0.000 0.228 268 R C 2.356 178.722 176.300 0.110 0.000 1.110 268 R CA 0.900 57.040 56.100 0.067 0.000 0.973 268 R CB -0.317 30.009 30.300 0.043 0.000 0.869 268 R HN 0.182 nan 8.270 nan 0.000 0.440 269 I N 0.781 121.405 120.570 0.090 0.000 2.151 269 I HA -0.332 3.858 4.170 0.034 0.000 0.243 269 I C 2.587 178.880 176.117 0.295 0.000 1.080 269 I CA 1.625 63.004 61.300 0.131 0.000 1.339 269 I CB -0.394 37.596 38.000 -0.016 0.000 1.039 269 I HN 0.215 nan 8.210 nan 0.000 0.409 270 A N -0.104 122.837 122.820 0.201 0.000 1.897 270 A HA -0.230 4.111 4.320 0.034 0.000 0.215 270 A C 2.302 180.032 177.584 0.244 0.000 1.181 270 A CA 1.669 53.841 52.037 0.224 0.000 0.620 270 A CB -0.611 18.468 19.000 0.132 0.000 0.821 270 A HN 0.464 nan 8.150 nan 0.000 0.443 271 E N 0.028 120.335 120.200 0.178 0.000 2.110 271 E HA -0.220 4.150 4.350 0.034 0.000 0.193 271 E C 1.569 178.277 176.600 0.180 0.000 0.988 271 E CA 1.259 57.751 56.400 0.153 0.000 0.804 271 E CB -0.116 29.644 29.700 0.101 0.000 0.745 271 E HN 0.534 nan 8.360 nan 0.000 0.458 272 N N -0.014 118.816 118.700 0.217 0.000 2.272 272 N HA -0.169 4.591 4.740 0.034 0.000 0.185 272 N C 1.289 176.924 175.510 0.208 0.000 1.014 272 N CA 0.748 53.927 53.050 0.215 0.000 0.870 272 N CB -0.339 38.306 38.487 0.263 0.000 0.975 272 N HN 0.201 nan 8.380 nan 0.000 0.433 273 F N 1.309 121.312 119.950 0.088 0.000 2.661 273 F HA 0.096 4.643 4.527 0.034 0.000 0.298 273 F C 0.583 176.449 175.800 0.109 0.000 1.137 273 F CA 0.504 58.492 58.000 -0.021 0.000 1.454 273 F CB 0.201 39.119 39.000 -0.136 0.000 1.103 273 F HN -0.183 nan 8.300 nan 0.000 0.577 274 K N 0.941 121.433 120.400 0.152 0.000 2.758 274 K HA 0.187 4.527 4.320 0.034 0.000 0.250 274 K C 0.434 177.113 176.600 0.133 0.000 1.268 274 K CA 0.099 56.472 56.287 0.142 0.000 1.228 274 K CB 0.192 32.785 32.500 0.155 0.000 1.715 274 K HN 0.181 nan 8.250 nan 0.000 0.334 275 V N -2.992 116.914 119.914 -0.013 0.000 3.330 275 V HA 0.210 4.350 4.120 0.034 0.000 0.309 275 V C 0.605 176.429 176.094 -0.450 0.000 1.481 275 V CA -0.146 62.061 62.300 -0.155 0.000 1.068 275 V CB -0.558 31.064 31.823 -0.335 0.000 0.935 275 V HN 0.288 nan 8.190 nan 0.000 0.453 276 F N 2.607 122.437 119.950 -0.200 0.000 2.727 276 F HA 0.337 4.884 4.527 0.034 0.000 0.302 276 F C 1.514 177.229 175.800 -0.142 0.000 1.097 276 F CA 0.509 58.375 58.000 -0.223 0.000 1.330 276 F CB 0.571 39.432 39.000 -0.231 0.000 1.084 276 F HN 0.403 nan 8.300 nan 0.000 0.578 277 D N -0.406 120.043 120.400 0.083 0.000 2.571 277 D HA 0.087 4.748 4.640 0.034 0.000 0.239 277 D C -0.133 176.284 176.300 0.194 0.000 1.267 277 D CA -0.061 54.013 54.000 0.124 0.000 0.823 277 D CB -0.637 40.251 40.800 0.147 0.000 1.056 277 D HN 0.209 nan 8.370 nan 0.000 0.494 278 F N -0.918 119.013 119.950 -0.031 0.000 2.664 278 F HA 0.785 5.333 4.527 0.034 0.000 0.317 278 F C -1.390 174.360 175.800 -0.083 0.000 1.108 278 F CA -1.036 56.940 58.000 -0.040 0.000 0.957 278 F CB 1.478 40.452 39.000 -0.043 0.000 1.365 278 F HN -0.283 nan 8.300 nan 0.000 0.475 279 E N 2.155 122.354 120.200 -0.003 0.000 2.278 279 E HA 0.390 4.760 4.350 0.034 0.000 0.272 279 E C -1.499 175.055 176.600 -0.076 0.000 0.890 279 E CA -0.749 55.563 56.400 -0.147 0.000 0.770 279 E CB 2.956 32.633 29.700 -0.039 0.000 1.212 279 E HN 0.631 nan 8.360 nan 0.000 0.415 280 L N 2.336 123.461 121.223 -0.163 0.000 2.416 280 L HA 0.136 4.497 4.340 0.034 0.000 0.272 280 L C 1.018 177.912 176.870 0.039 0.000 1.161 280 L CA -0.124 54.677 54.840 -0.066 0.000 0.845 280 L CB 0.544 42.573 42.059 -0.049 0.000 1.119 280 L HN 0.561 nan 8.230 nan 0.000 0.464 281 S N 0.611 116.384 115.700 0.121 0.000 2.608 281 S HA 0.040 4.530 4.470 0.034 0.000 0.261 281 S C 1.304 175.934 174.600 0.050 0.000 1.314 281 S CA -0.197 58.053 58.200 0.084 0.000 0.992 281 S CB 1.349 64.606 63.200 0.096 0.000 0.935 281 S HN 0.764 nan 8.310 nan 0.000 0.564 282 S N 0.319 116.038 115.700 0.033 0.000 2.383 282 S HA -0.291 4.200 4.470 0.034 0.000 0.229 282 S C 1.901 176.513 174.600 0.020 0.000 1.030 282 S CA 1.481 59.695 58.200 0.022 0.000 1.002 282 S CB -0.972 62.236 63.200 0.013 0.000 0.829 282 S HN 0.852 nan 8.310 nan 0.000 0.467 283 Q N 0.930 120.743 119.800 0.022 0.000 2.084 283 Q HA -0.185 4.176 4.340 0.034 0.000 0.202 283 Q C 1.445 177.447 176.000 0.003 0.000 0.978 283 Q CA 1.904 57.714 55.803 0.011 0.000 0.844 283 Q CB -0.294 28.453 28.738 0.016 0.000 0.898 283 Q HN 0.588 nan 8.270 nan 0.000 0.426 284 D N -0.007 120.410 120.400 0.030 0.000 2.117 284 D HA -0.178 4.482 4.640 0.034 0.000 0.197 284 D C 1.952 178.233 176.300 -0.031 0.000 0.987 284 D CA 1.122 55.134 54.000 0.019 0.000 0.829 284 D CB -0.103 40.753 40.800 0.094 0.000 0.961 284 D HN 0.330 nan 8.370 nan 0.000 0.460 285 M N 0.523 120.136 119.600 0.022 0.000 2.086 285 M HA -0.105 4.395 4.480 0.034 0.000 0.261 285 M C 2.261 178.585 176.300 0.039 0.000 1.067 285 M CA 1.251 56.603 55.300 0.087 0.000 1.116 285 M CB -1.389 31.279 32.600 0.114 0.000 1.348 285 M HN -0.042 nan 8.290 nan 0.000 0.407 286 T N 0.420 114.972 114.554 -0.004 0.000 2.821 286 T HA -0.099 4.271 4.350 0.034 0.000 0.267 286 T C 1.828 176.453 174.700 -0.124 0.000 1.046 286 T CA 1.840 63.921 62.100 -0.032 0.000 1.139 286 T CB -0.308 68.549 68.868 -0.019 0.000 0.871 286 T HN 0.414 nan 8.240 nan 0.000 0.454 287 T N 2.480 116.931 114.554 -0.171 0.000 2.708 287 T HA 0.026 4.397 4.350 0.034 0.000 0.266 287 T C 1.984 176.243 174.700 -0.735 0.000 1.037 287 T CA 0.902 62.805 62.100 -0.328 0.000 1.146 287 T CB -0.479 68.269 68.868 -0.199 0.000 0.865 287 T HN 0.246 nan 8.240 nan 0.000 0.435 288 L N 0.405 121.261 121.223 -0.612 0.000 2.042 288 L HA -0.063 4.298 4.340 0.034 0.000 0.210 288 L C 2.454 178.999 176.870 -0.542 0.000 1.076 288 L CA 1.122 55.477 54.840 -0.809 0.000 0.749 288 L CB -0.594 40.828 42.059 -1.063 0.000 0.893 288 L HN 0.246 nan 8.230 nan 0.000 0.432 289 L N -0.467 120.636 121.223 -0.201 0.000 2.191 289 L HA -0.183 4.178 4.340 0.034 0.000 0.212 289 L C 2.751 179.601 176.870 -0.033 0.000 1.103 289 L CA 1.334 56.196 54.840 0.037 0.000 0.769 289 L CB -0.530 41.586 42.059 0.095 0.000 0.908 289 L HN 0.405 nan 8.230 nan 0.000 0.438 290 S N -1.225 114.367 115.700 -0.179 0.000 2.507 290 S HA -0.157 4.333 4.470 0.034 0.000 0.235 290 S C 1.583 176.242 174.600 0.099 0.000 0.988 290 S CA 0.512 58.669 58.200 -0.072 0.000 0.944 290 S CB -0.440 62.699 63.200 -0.101 0.000 0.762 290 S HN 0.391 nan 8.310 nan 0.000 0.526 291 Y N 2.004 122.359 120.300 0.093 0.000 2.529 291 Y HA 0.376 4.946 4.550 0.034 0.000 0.290 291 Y C 0.954 176.998 175.900 0.240 0.000 1.177 291 Y CA -1.618 56.580 58.100 0.162 0.000 1.305 291 Y CB -1.594 36.987 38.460 0.202 0.000 1.047 291 Y HN 0.332 nan 8.280 nan 0.000 0.522 292 N N 2.020 120.906 118.700 0.311 0.000 2.357 292 N HA -0.066 4.695 4.740 0.034 0.000 0.257 292 N C 0.558 176.205 175.510 0.227 0.000 1.250 292 N CA 0.402 53.618 53.050 0.278 0.000 0.862 292 N CB 0.429 39.023 38.487 0.177 0.000 1.066 292 N HN 0.315 nan 8.380 nan 0.000 0.468 293 R N 1.657 122.305 120.500 0.247 0.000 2.549 293 R HA 0.272 4.632 4.340 0.034 0.000 0.361 293 R C -0.346 176.083 176.300 0.214 0.000 0.969 293 R CA -0.592 55.611 56.100 0.172 0.000 1.158 293 R CB -0.189 30.157 30.300 0.076 0.000 1.456 293 R HN 0.466 nan 8.270 nan 0.000 0.540 294 N N 0.790 119.623 118.700 0.222 0.000 2.721 294 N HA -0.208 4.552 4.740 0.034 0.000 0.249 294 N C -1.211 174.440 175.510 0.236 0.000 1.072 294 N CA 1.129 54.286 53.050 0.178 0.000 0.710 294 N CB -1.109 37.454 38.487 0.126 0.000 0.993 294 N HN 0.463 nan 8.380 nan 0.000 0.547 295 W N 2.125 123.512 121.300 0.145 0.000 2.360 295 W HA 0.302 4.984 4.660 0.037 0.000 0.344 295 W C 0.573 177.230 176.519 0.231 0.000 1.025 295 W CA -0.814 56.634 57.345 0.171 0.000 1.480 295 W CB 0.246 29.807 29.460 0.168 0.000 1.350 295 W HN -0.000 nan 8.180 nan 0.000 0.382 296 R N 5.302 125.667 120.500 -0.225 0.000 2.202 296 R HA 0.216 4.577 4.340 0.034 0.000 0.334 296 R C 0.991 177.045 176.300 -0.411 0.000 1.036 296 R CA 0.036 55.971 56.100 -0.274 0.000 0.878 296 R CB 1.098 31.230 30.300 -0.279 0.000 1.067 296 R HN 0.582 nan 8.270 nan 0.000 0.457 297 V N 2.041 121.769 119.914 -0.310 0.000 2.725 297 V HA 0.074 4.215 4.120 0.034 0.000 0.247 297 V C 0.670 176.969 176.094 0.342 0.000 1.058 297 V CA 0.420 62.651 62.300 -0.115 0.000 1.080 297 V CB 0.181 31.929 31.823 -0.124 0.000 0.713 297 V HN 0.690 nan 8.190 nan 0.000 0.465 298 C N 2.594 122.107 119.300 0.354 0.000 2.184 298 C HA 0.869 5.349 4.460 0.034 0.000 0.328 298 C C 0.395 175.651 174.990 0.442 0.000 1.081 298 C CA 0.117 59.474 59.018 0.564 0.000 1.533 298 C CB -1.549 26.652 27.740 0.768 0.000 1.905 298 C HN 0.903 nan 8.230 nan 0.000 0.439 299 A N 4.692 127.641 122.820 0.214 0.000 2.609 299 A HA 0.893 5.234 4.320 0.034 0.000 0.291 299 A C -1.853 175.692 177.584 -0.064 0.000 1.096 299 A CA -0.521 51.657 52.037 0.236 0.000 0.684 299 A CB 1.385 20.496 19.000 0.185 0.000 1.282 299 A HN 0.942 nan 8.150 nan 0.000 0.412 300 L N 1.168 122.405 121.223 0.022 0.000 2.661 300 L HA 0.417 4.777 4.340 0.034 0.000 0.263 300 L C 0.166 176.927 176.870 -0.181 0.000 0.956 300 L CA -0.457 54.274 54.840 -0.182 0.000 0.918 300 L CB 1.576 43.510 42.059 -0.209 0.000 1.280 300 L HN 0.819 nan 8.230 nan 0.000 0.416 301 L N 3.096 124.202 121.223 -0.195 0.000 2.042 301 L HA -0.118 4.243 4.340 0.034 0.000 0.210 301 L C 2.233 178.978 176.870 -0.207 0.000 1.076 301 L CA 2.539 57.269 54.840 -0.183 0.000 0.749 301 L CB -0.262 41.721 42.059 -0.126 0.000 0.893 301 L HN 0.907 nan 8.230 nan 0.000 0.432 302 S N -2.775 112.811 115.700 -0.191 0.000 2.469 302 S HA -0.175 4.315 4.470 0.034 0.000 0.238 302 S C 1.768 176.264 174.600 -0.174 0.000 0.998 302 S CA 1.053 59.153 58.200 -0.166 0.000 0.957 302 S CB -1.302 61.800 63.200 -0.163 0.000 0.764 302 S HN 0.545 nan 8.310 nan 0.000 0.514 303 C N 2.149 121.324 119.300 -0.208 0.000 2.926 303 C HA 0.268 4.749 4.460 0.034 0.000 0.272 303 C C 2.750 177.493 174.990 -0.412 0.000 1.249 303 C CA 0.246 59.162 59.018 -0.170 0.000 1.691 303 C CB -1.108 26.646 27.740 0.024 0.000 1.983 303 C HN 0.834 nan 8.230 nan 0.000 0.615 304 T N -0.463 113.671 114.554 -0.699 0.000 3.098 304 T HA -0.091 4.280 4.350 0.034 0.000 0.266 304 T C 1.474 176.022 174.700 -0.253 0.000 1.145 304 T CA 1.512 63.053 62.100 -0.933 0.000 1.092 304 T CB -0.440 68.081 68.868 -0.578 0.000 0.908 304 T HN 0.577 nan 8.240 nan 0.000 0.526 305 S N -0.259 115.358 115.700 -0.138 0.000 2.562 305 S HA 0.043 4.533 4.470 0.034 0.000 0.221 305 S C 0.729 175.363 174.600 0.056 0.000 0.975 305 S CA -0.495 57.687 58.200 -0.031 0.000 0.918 305 S CB -0.607 62.557 63.200 -0.059 0.000 0.772 305 S HN 0.695 nan 8.310 nan 0.000 0.531 306 H N 3.116 122.201 119.070 0.025 0.000 2.610 306 H HA 0.221 4.795 4.556 0.030 0.000 0.336 306 H C 1.276 176.701 175.328 0.162 0.000 1.087 306 H CA 0.304 56.404 56.048 0.086 0.000 1.405 306 H CB 1.190 31.021 29.762 0.116 0.000 1.460 306 H HN 0.374 nan 8.280 nan 0.000 0.538 307 K N 2.774 123.247 120.400 0.122 0.000 2.280 307 K HA -0.096 4.244 4.320 0.034 0.000 0.202 307 K C -0.149 176.648 176.600 0.329 0.000 1.047 307 K CA 1.576 57.984 56.287 0.201 0.000 0.942 307 K CB 0.366 32.894 32.500 0.046 0.000 0.739 307 K HN 0.381 nan 8.250 nan 0.000 0.457 308 D N 0.052 120.763 120.400 0.518 0.000 2.424 308 D HA 0.001 4.662 4.640 0.034 0.000 0.220 308 D C -0.695 175.624 176.300 0.032 0.000 1.150 308 D CA -0.345 53.766 54.000 0.185 0.000 0.831 308 D CB -0.126 40.717 40.800 0.072 0.000 0.981 308 D HN 0.165 nan 8.370 nan 0.000 0.500 309 Y N 3.315 123.637 120.300 0.036 0.000 2.717 309 Y HA 0.030 4.598 4.550 0.031 0.000 0.330 309 Y C -1.335 174.345 175.900 -0.368 0.000 1.217 309 Y CA -1.020 56.956 58.100 -0.208 0.000 1.506 309 Y CB 1.056 39.397 38.460 -0.197 0.000 1.268 309 Y HN -0.073 nan 8.280 nan 0.000 0.561 310 P HA -0.004 nan 4.420 nan 0.000 0.239 310 P C -0.785 176.107 177.300 -0.680 0.000 1.188 310 P CA 0.687 63.303 63.100 -0.807 0.000 0.794 310 P CB 0.388 31.577 31.700 -0.851 0.000 0.937 311 F N 0.019 119.481 119.950 -0.814 0.000 2.443 311 F HA 0.372 4.923 4.527 0.040 0.000 0.335 311 F C 1.788 177.021 175.800 -0.946 0.000 1.104 311 F CA -0.875 56.772 58.000 -0.589 0.000 1.013 311 F CB 0.509 39.310 39.000 -0.332 0.000 1.136 311 F HN -0.136 nan 8.300 nan 0.000 0.470 312 H N -0.432 118.838 119.070 0.332 0.000 2.302 312 H HA 0.072 4.646 4.556 0.029 0.000 0.252 312 H C 0.056 175.502 175.328 0.197 0.000 1.017 312 H CA 0.243 56.435 56.048 0.240 0.000 1.404 312 H CB -0.644 29.213 29.762 0.158 0.000 1.394 312 H HN 0.327 nan 8.280 nan 0.000 0.560 313 E N 1.383 122.572 120.200 1.649 0.000 3.120 313 E HA -0.171 4.200 4.350 0.034 0.000 0.292 313 E C 1.484 178.401 176.600 0.527 0.000 0.914 313 E CA 0.847 57.667 56.400 0.701 0.000 0.988 313 E CB 0.640 30.432 29.700 0.153 0.000 0.994 313 E HN 0.515 nan 8.360 nan 0.000 0.493 314 E N 1.431 121.841 120.200 0.350 0.000 2.049 314 E HA -0.150 4.221 4.350 0.034 0.000 0.198 314 E C 0.628 177.468 176.600 0.400 0.000 1.007 314 E CA 2.156 58.751 56.400 0.325 0.000 0.809 314 E CB -0.179 29.706 29.700 0.309 0.000 0.749 314 E HN 0.517 nan 8.360 nan 0.000 0.450 315 F N 0.000 120.023 119.950 0.122 0.000 2.286 315 F HA 0.000 4.549 4.527 0.037 0.000 0.279 315 F CA 0.000 58.076 58.000 0.127 0.000 1.383 315 F CB 0.000 39.070 39.000 0.117 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574