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 3lql_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPAGFKPGK 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 PFH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 A N 2.405 125.242 122.820 0.028 0.000 2.531 2 A HA 0.423 4.762 4.320 0.032 0.000 0.236 2 A C 1.057 178.667 177.584 0.043 0.000 1.062 2 A CA 0.403 52.446 52.037 0.011 0.000 0.760 2 A CB -0.061 18.935 19.000 -0.007 0.000 0.995 2 A HN 1.464 nan 8.150 nan 0.000 0.501 3 S N 2.096 117.782 115.700 -0.025 0.000 2.489 3 S HA 0.060 4.549 4.470 0.032 0.000 0.228 3 S C 0.780 175.396 174.600 0.027 0.000 0.995 3 S CA 0.433 58.618 58.200 -0.025 0.000 0.934 3 S CB -0.016 63.057 63.200 -0.211 0.000 0.771 3 S HN 0.719 nan 8.310 nan 0.000 0.522 4 R N -0.136 120.360 120.500 -0.006 0.000 2.795 4 R HA 0.658 5.017 4.340 0.032 0.000 0.275 4 R C -1.443 174.831 176.300 -0.044 0.000 0.981 4 R CA -0.707 55.372 56.100 -0.035 0.000 0.917 4 R CB 1.975 32.249 30.300 -0.042 0.000 1.202 4 R HN 0.266 nan 8.270 nan 0.000 0.469 5 I N 2.250 122.774 120.570 -0.076 0.000 2.441 5 I HA 0.264 4.453 4.170 0.032 0.000 0.295 5 I C -0.947 175.125 176.117 -0.076 0.000 0.994 5 I CA -1.267 59.990 61.300 -0.072 0.000 1.144 5 I CB 1.567 39.520 38.000 -0.078 0.000 1.314 5 I HN 0.436 nan 8.210 nan 0.000 0.445 6 L N 8.101 129.292 121.223 -0.052 0.000 2.360 6 L HA 0.378 4.738 4.340 0.032 0.000 0.276 6 L C -0.847 176.000 176.870 -0.037 0.000 1.121 6 L CA 0.311 55.128 54.840 -0.037 0.000 0.845 6 L CB 0.487 42.530 42.059 -0.027 0.000 1.143 6 L HN 0.491 nan 8.230 nan 0.000 0.452 7 L N 4.124 125.333 121.223 -0.023 0.000 2.439 7 L HA 0.333 4.692 4.340 0.032 0.000 0.259 7 L C 1.135 178.005 176.870 -0.000 0.000 1.129 7 L CA -0.680 54.154 54.840 -0.010 0.000 0.803 7 L CB 0.647 42.719 42.059 0.022 0.000 1.161 7 L HN 0.754 nan 8.230 nan 0.000 0.462 8 N N 0.503 119.205 118.700 0.003 0.000 2.521 8 N HA -0.151 4.608 4.740 0.032 0.000 0.188 8 N C 0.608 176.134 175.510 0.027 0.000 1.146 8 N CA 0.369 53.425 53.050 0.010 0.000 0.893 8 N CB -0.532 37.958 38.487 0.006 0.000 0.975 8 N HN 0.652 nan 8.380 nan 0.000 0.451 9 N N -0.644 118.071 118.700 0.024 0.000 2.280 9 N HA 0.120 4.879 4.740 0.032 0.000 0.192 9 N C 1.097 176.609 175.510 0.002 0.000 1.109 9 N CA 0.528 53.584 53.050 0.009 0.000 0.855 9 N CB -0.176 38.300 38.487 -0.018 0.000 0.974 9 N HN 0.283 nan 8.380 nan 0.000 0.482 10 G N -0.937 107.868 108.800 0.008 0.000 2.199 10 G HA2 -0.184 3.795 3.960 0.032 0.000 0.254 10 G HA3 -0.184 3.795 3.960 0.032 0.000 0.254 10 G C 0.207 175.114 174.900 0.011 0.000 0.982 10 G CA 0.245 45.347 45.100 0.004 0.000 0.632 10 G HN 0.830 nan 8.290 nan 0.000 0.529 11 A N -0.129 122.709 122.820 0.031 0.000 2.282 11 A HA 0.781 5.120 4.320 0.032 0.000 0.319 11 A C 0.269 177.891 177.584 0.063 0.000 1.121 11 A CA -0.234 51.841 52.037 0.064 0.000 0.836 11 A CB 0.776 19.841 19.000 0.109 0.000 1.146 11 A HN 0.307 nan 8.150 nan 0.000 0.494 12 K N 0.610 121.050 120.400 0.068 0.000 2.159 12 K HA 0.498 4.837 4.320 0.032 0.000 0.266 12 K C -0.901 175.651 176.600 -0.080 0.000 0.975 12 K CA -0.115 56.171 56.287 -0.002 0.000 0.865 12 K CB 1.799 34.299 32.500 0.001 0.000 1.087 12 K HN 0.754 nan 8.250 nan 0.000 0.446 13 M N 4.387 123.804 119.600 -0.304 0.000 2.243 13 M HA 0.350 4.849 4.480 0.032 0.000 0.324 13 M C -2.568 173.466 176.300 -0.443 0.000 1.031 13 M CA -2.104 52.715 55.300 -0.803 0.000 0.949 13 M CB 1.787 33.814 32.600 -0.955 0.000 1.615 13 M HN 0.196 nan 8.290 nan 0.000 0.430 14 P HA 0.046 nan 4.420 nan 0.000 0.267 14 P C 0.541 177.880 177.300 0.066 0.000 1.205 14 P CA 0.045 63.131 63.100 -0.023 0.000 0.765 14 P CB 0.167 31.950 31.700 0.138 0.000 0.828 15 I N 0.878 121.502 120.570 0.090 0.000 2.830 15 I HA 0.058 4.247 4.170 0.032 0.000 0.263 15 I C 0.230 176.417 176.117 0.116 0.000 1.230 15 I CA 0.978 62.325 61.300 0.080 0.000 1.480 15 I CB -0.099 37.920 38.000 0.032 0.000 1.095 15 I HN 0.095 nan 8.210 nan 0.000 0.455 16 L N 2.126 123.462 121.223 0.188 0.000 2.333 16 L HA 0.856 5.215 4.340 0.032 0.000 0.280 16 L C -0.072 176.912 176.870 0.190 0.000 1.004 16 L CA -0.233 54.691 54.840 0.141 0.000 0.820 16 L CB 1.307 43.408 42.059 0.071 0.000 1.247 16 L HN 0.143 nan 8.230 nan 0.000 0.416 17 G N 3.668 112.468 108.800 0.000 0.000 2.658 17 G HA2 0.546 4.525 3.960 0.032 0.000 0.292 17 G HA3 0.546 4.525 3.960 0.032 0.000 0.292 17 G C -1.963 173.011 174.900 0.125 0.000 1.320 17 G CA -0.777 44.203 45.100 -0.199 0.000 0.933 17 G HN 0.594 nan 8.290 nan 0.000 0.476 18 L N 1.412 122.696 121.223 0.103 0.000 2.264 18 L HA 0.690 5.049 4.340 0.032 0.000 0.289 18 L C 0.844 177.721 176.870 0.011 0.000 1.044 18 L CA -0.218 54.624 54.840 0.003 0.000 0.807 18 L CB 0.806 42.724 42.059 -0.235 0.000 1.192 18 L HN 0.633 nan 8.230 nan 0.000 0.425 19 G N 1.986 110.812 108.800 0.044 0.000 2.503 19 G HA2 0.418 4.397 3.960 0.032 0.000 0.257 19 G HA3 0.418 4.397 3.960 0.032 0.000 0.257 19 G C 0.424 175.359 174.900 0.058 0.000 1.214 19 G CA 0.308 45.458 45.100 0.083 0.000 0.839 19 G HN 0.806 nan 8.290 nan 0.000 0.559 20 T N -2.925 111.691 114.554 0.104 0.000 3.087 20 T HA 0.053 4.422 4.350 0.032 0.000 0.283 20 T C 0.102 174.804 174.700 0.003 0.000 0.956 20 T CA -0.505 61.644 62.100 0.082 0.000 0.894 20 T CB -0.108 68.858 68.868 0.163 0.000 1.160 20 T HN 0.456 nan 8.240 nan 0.000 0.532 21 W N 3.985 125.005 121.300 -0.467 0.000 2.308 21 W HA 0.440 5.121 4.660 0.036 0.000 0.324 21 W C 0.538 176.839 176.519 -0.364 0.000 1.387 21 W CA -0.381 56.447 57.345 -0.862 0.000 1.250 21 W CB 0.036 28.825 29.460 -1.119 0.000 1.257 21 W HN 0.439 nan 8.180 nan 0.000 0.554 22 K N 2.115 122.250 120.400 -0.442 0.000 3.553 22 K HA -0.186 4.153 4.320 0.032 0.000 0.303 22 K C 0.290 176.750 176.600 -0.233 0.000 1.327 22 K CA 1.026 57.039 56.287 -0.456 0.000 0.983 22 K CB -1.878 30.158 32.500 -0.774 0.000 1.275 22 K HN 0.370 nan 8.250 nan 0.000 0.453 23 S N 2.577 118.192 115.700 -0.141 0.000 2.481 23 S HA 0.187 4.676 4.470 0.032 0.000 0.282 23 S C -2.147 172.427 174.600 -0.043 0.000 1.243 23 S CA -0.767 57.385 58.200 -0.081 0.000 1.078 23 S CB 0.505 63.678 63.200 -0.045 0.000 0.916 23 S HN 0.008 nan 8.310 nan 0.000 0.495 24 P HA 0.106 nan 4.420 nan 0.000 0.269 24 P C -1.710 175.587 177.300 -0.004 0.000 1.209 24 P CA -1.319 61.767 63.100 -0.024 0.000 0.776 24 P CB 0.144 31.825 31.700 -0.032 0.000 0.876 25 P HA -0.122 nan 4.420 nan 0.000 0.220 25 P C 1.259 178.564 177.300 0.009 0.000 1.148 25 P CA 1.607 64.719 63.100 0.019 0.000 0.803 25 P CB -0.310 31.407 31.700 0.028 0.000 0.782 26 G N -0.664 108.137 108.800 0.002 0.000 2.920 26 G HA2 -0.103 3.876 3.960 0.032 0.000 0.208 26 G HA3 -0.103 3.876 3.960 0.032 0.000 0.208 26 G C 1.349 176.244 174.900 -0.008 0.000 1.159 26 G CA 0.179 45.278 45.100 -0.002 0.000 0.784 26 G HN 0.327 nan 8.290 nan 0.000 0.535 27 Q N -1.156 118.637 119.800 -0.013 0.000 2.322 27 Q HA 0.230 4.589 4.340 0.032 0.000 0.250 27 Q C 2.153 178.139 176.000 -0.022 0.000 0.853 27 Q CA -0.131 55.660 55.803 -0.020 0.000 0.951 27 Q CB 0.688 29.409 28.738 -0.029 0.000 1.114 27 Q HN 0.236 nan 8.270 nan 0.000 0.523 28 V N 0.596 120.501 119.914 -0.015 0.000 2.719 28 V HA -0.170 3.969 4.120 0.032 0.000 0.252 28 V C 1.744 177.830 176.094 -0.014 0.000 1.065 28 V CA 2.044 64.335 62.300 -0.014 0.000 1.086 28 V CB -0.078 31.747 31.823 0.005 0.000 0.700 28 V HN 0.394 nan 8.190 nan 0.000 0.467 29 T N 0.082 114.631 114.554 -0.009 0.000 2.708 29 T HA -0.198 4.171 4.350 0.032 0.000 0.266 29 T C 1.786 176.474 174.700 -0.020 0.000 1.037 29 T CA 1.889 63.983 62.100 -0.010 0.000 1.146 29 T CB -0.193 68.672 68.868 -0.004 0.000 0.865 29 T HN 0.560 nan 8.240 nan 0.000 0.435 30 E N 1.453 121.641 120.200 -0.021 0.000 2.106 30 E HA 0.011 4.380 4.350 0.032 0.000 0.192 30 E C 2.180 178.756 176.600 -0.040 0.000 0.984 30 E CA 1.214 57.599 56.400 -0.026 0.000 0.806 30 E CB -0.547 29.140 29.700 -0.022 0.000 0.750 30 E HN 0.427 nan 8.360 nan 0.000 0.458 31 A N -0.021 122.770 122.820 -0.048 0.000 1.902 31 A HA -0.140 4.199 4.320 0.032 0.000 0.217 31 A C 2.470 179.991 177.584 -0.105 0.000 1.181 31 A CA 1.707 53.699 52.037 -0.075 0.000 0.623 31 A CB -0.721 18.234 19.000 -0.075 0.000 0.818 31 A HN 0.203 nan 8.150 nan 0.000 0.443 32 V N -0.024 119.842 119.914 -0.080 0.000 2.453 32 V HA -0.228 3.911 4.120 0.032 0.000 0.247 32 V C 2.406 178.459 176.094 -0.069 0.000 1.048 32 V CA 2.184 64.434 62.300 -0.084 0.000 1.049 32 V CB -0.651 31.147 31.823 -0.042 0.000 0.672 32 V HN 0.527 nan 8.190 nan 0.000 0.457 33 K N -0.141 120.231 120.400 -0.048 0.000 2.032 33 K HA -0.156 4.183 4.320 0.032 0.000 0.209 33 K C 2.103 178.678 176.600 -0.042 0.000 1.048 33 K CA 1.557 57.822 56.287 -0.036 0.000 0.927 33 K CB -0.470 32.015 32.500 -0.025 0.000 0.712 33 K HN 0.309 nan 8.250 nan 0.000 0.441 34 V N 1.393 121.276 119.914 -0.051 0.000 2.295 34 V HA -0.285 3.854 4.120 0.032 0.000 0.246 34 V C 2.366 178.423 176.094 -0.063 0.000 1.049 34 V CA 2.048 64.320 62.300 -0.046 0.000 1.024 34 V CB -0.731 31.066 31.823 -0.043 0.000 0.648 34 V HN 0.391 nan 8.190 nan 0.000 0.447 35 A N 0.016 122.752 122.820 -0.140 0.000 1.865 35 A HA -0.231 4.108 4.320 0.032 0.000 0.217 35 A C 2.179 179.742 177.584 -0.036 0.000 1.191 35 A CA 2.264 54.162 52.037 -0.232 0.000 0.623 35 A CB -0.620 18.026 19.000 -0.591 0.000 0.826 35 A HN 0.511 nan 8.150 nan 0.000 0.444 36 I N -0.219 120.326 120.570 -0.041 0.000 2.226 36 I HA -0.234 3.955 4.170 0.032 0.000 0.245 36 I C 1.776 177.875 176.117 -0.030 0.000 1.100 36 I CA 1.456 62.750 61.300 -0.010 0.000 1.374 36 I CB -0.495 37.503 38.000 -0.005 0.000 1.057 36 I HN 0.254 nan 8.210 nan 0.000 0.413 37 D N 0.416 120.798 120.400 -0.030 0.000 2.178 37 D HA -0.131 4.528 4.640 0.032 0.000 0.201 37 D C 2.045 178.321 176.300 -0.040 0.000 0.980 37 D CA 1.523 55.507 54.000 -0.027 0.000 0.842 37 D CB -0.096 40.694 40.800 -0.017 0.000 0.948 37 D HN 0.377 nan 8.370 nan 0.000 0.472 38 V N -3.903 115.978 119.914 -0.054 0.000 3.647 38 V HA 0.565 4.704 4.120 0.032 0.000 0.279 38 V C 1.335 177.241 176.094 -0.313 0.000 1.314 38 V CA 0.803 63.054 62.300 -0.082 0.000 1.125 38 V CB 0.438 32.265 31.823 0.008 0.000 0.907 38 V HN 0.217 nan 8.190 nan 0.000 0.434 39 G N -1.207 107.360 108.800 -0.388 0.000 2.367 39 G HA2 -0.183 3.796 3.960 0.032 0.000 0.181 39 G HA3 -0.183 3.796 3.960 0.032 0.000 0.181 39 G C -0.239 174.246 174.900 -0.691 0.000 1.000 39 G CA -0.149 44.588 45.100 -0.605 0.000 0.693 39 G HN 0.467 nan 8.290 nan 0.000 0.480 40 Y N 1.221 121.096 120.300 -0.707 0.000 2.597 40 Y HA 0.520 5.088 4.550 0.031 0.000 0.336 40 Y C 1.721 177.602 175.900 -0.031 0.000 1.216 40 Y CA 0.205 58.164 58.100 -0.235 0.000 1.463 40 Y CB 0.629 39.035 38.460 -0.089 0.000 1.303 40 Y HN 0.001 nan 8.280 nan 0.000 0.576 41 R N 1.143 121.806 120.500 0.271 0.000 2.549 41 R HA 0.083 4.442 4.340 0.032 0.000 0.344 41 R C -0.747 175.759 176.300 0.342 0.000 0.979 41 R CA -0.091 56.150 56.100 0.235 0.000 1.140 41 R CB 0.093 30.504 30.300 0.185 0.000 1.377 41 R HN 0.802 nan 8.270 nan 0.000 0.541 42 H N 0.425 119.656 119.070 0.267 0.000 2.689 42 H HA 0.417 4.991 4.556 0.031 0.000 0.346 42 H C -1.061 174.422 175.328 0.257 0.000 1.037 42 H CA -0.664 55.556 56.048 0.285 0.000 1.234 42 H CB 1.353 31.263 29.762 0.246 0.000 1.572 42 H HN -0.186 nan 8.280 nan 0.000 0.524 43 I N 4.221 125.048 120.570 0.428 0.000 2.436 43 I HA 0.127 4.316 4.170 0.032 0.000 0.289 43 I C -0.387 175.907 176.117 0.294 0.000 1.010 43 I CA -0.565 60.871 61.300 0.227 0.000 1.098 43 I CB 1.453 39.537 38.000 0.140 0.000 1.266 43 I HN 0.725 nan 8.210 nan 0.000 0.434 44 D N 5.113 125.632 120.400 0.199 0.000 2.280 44 D HA 0.537 5.196 4.640 0.032 0.000 0.236 44 D C -0.855 175.584 176.300 0.232 0.000 1.082 44 D CA 0.112 54.254 54.000 0.236 0.000 0.834 44 D CB 1.000 41.926 40.800 0.210 0.000 1.100 44 D HN 0.524 nan 8.370 nan 0.000 0.486 45 C N 2.778 122.190 119.300 0.187 0.000 2.913 45 C HA 1.044 5.523 4.460 0.032 0.000 0.322 45 C C -0.377 174.574 174.990 -0.065 0.000 1.292 45 C CA -0.606 58.507 59.018 0.158 0.000 1.649 45 C CB 0.986 28.790 27.740 0.107 0.000 2.139 45 C HN 0.795 nan 8.230 nan 0.000 0.475 46 A N -0.792 121.869 122.820 -0.266 0.000 2.594 46 A HA 0.587 4.926 4.320 0.032 0.000 0.296 46 A C -0.068 177.366 177.584 -0.251 0.000 1.061 46 A CA -0.258 51.492 52.037 -0.479 0.000 0.689 46 A CB 0.238 18.544 19.000 -1.157 0.000 1.280 46 A HN 1.070 nan 8.150 nan 0.000 0.406 47 H N 1.392 120.367 119.070 -0.158 0.000 2.387 47 H HA -0.113 4.462 4.556 0.032 0.000 0.299 47 H C 1.600 176.800 175.328 -0.213 0.000 1.099 47 H CA 3.079 59.067 56.048 -0.100 0.000 1.315 47 H CB 0.306 30.038 29.762 -0.051 0.000 1.380 47 H HN 0.446 nan 8.280 nan 0.000 0.513 48 V N 0.195 119.798 119.914 -0.519 0.000 2.913 48 V HA -0.211 3.928 4.120 0.032 0.000 0.260 48 V C 1.255 177.192 176.094 -0.262 0.000 1.098 48 V CA 1.337 63.085 62.300 -0.920 0.000 1.121 48 V CB -0.775 30.160 31.823 -1.481 0.000 0.714 48 V HN 0.518 nan 8.190 nan 0.000 0.487 49 Y N 0.272 120.507 120.300 -0.108 0.000 2.571 49 Y HA 0.068 4.638 4.550 0.034 0.000 0.294 49 Y C 1.825 177.765 175.900 0.066 0.000 1.141 49 Y CA -0.052 58.091 58.100 0.073 0.000 1.308 49 Y CB -0.903 37.653 38.460 0.159 0.000 1.002 49 Y HN 0.472 nan 8.280 nan 0.000 0.551 50 Q N -0.001 119.870 119.800 0.119 0.000 2.489 50 Q HA -0.253 4.106 4.340 0.032 0.000 0.259 50 Q C -0.163 175.899 176.000 0.103 0.000 0.934 50 Q CA 0.815 56.670 55.803 0.087 0.000 1.131 50 Q CB -1.998 26.820 28.738 0.132 0.000 1.472 50 Q HN 0.685 nan 8.270 nan 0.000 0.560 51 N N -1.863 116.912 118.700 0.126 0.000 2.232 51 N HA 0.097 4.856 4.740 0.032 0.000 0.240 51 N C 0.464 176.034 175.510 0.099 0.000 1.307 51 N CA -0.087 53.027 53.050 0.107 0.000 0.859 51 N CB 0.305 38.861 38.487 0.114 0.000 1.260 51 N HN 0.194 nan 8.380 nan 0.000 0.501 52 E N 0.432 120.691 120.200 0.099 0.000 2.153 52 E HA -0.166 4.203 4.350 0.032 0.000 0.194 52 E C 0.985 177.622 176.600 0.062 0.000 0.988 52 E CA 0.830 57.282 56.400 0.086 0.000 0.811 52 E CB -0.039 29.717 29.700 0.093 0.000 0.746 52 E HN 0.353 nan 8.360 nan 0.000 0.466 53 N N 1.282 120.019 118.700 0.062 0.000 2.104 53 N HA -0.195 4.564 4.740 0.032 0.000 0.190 53 N C 1.468 176.997 175.510 0.033 0.000 1.024 53 N CA 1.506 54.582 53.050 0.044 0.000 0.853 53 N CB 0.077 38.592 38.487 0.046 0.000 1.008 53 N HN 0.061 nan 8.380 nan 0.000 0.424 54 E N -0.611 119.612 120.200 0.037 0.000 2.107 54 E HA -0.035 4.335 4.350 0.032 0.000 0.191 54 E C 2.086 178.700 176.600 0.023 0.000 0.982 54 E CA 0.636 57.052 56.400 0.027 0.000 0.809 54 E CB -0.241 29.476 29.700 0.028 0.000 0.756 54 E HN 0.109 nan 8.360 nan 0.000 0.459 55 V N 0.729 120.664 119.914 0.034 0.000 2.287 55 V HA -0.250 3.889 4.120 0.032 0.000 0.248 55 V C 2.269 178.372 176.094 0.015 0.000 1.053 55 V CA 2.122 64.440 62.300 0.030 0.000 1.027 55 V CB -1.132 30.722 31.823 0.052 0.000 0.646 55 V HN 0.462 nan 8.190 nan 0.000 0.447 56 G N -0.511 108.298 108.800 0.014 0.000 2.432 56 G HA2 -0.188 3.791 3.960 0.032 0.000 0.219 56 G HA3 -0.188 3.791 3.960 0.032 0.000 0.219 56 G C 1.658 176.555 174.900 -0.005 0.000 1.135 56 G CA 1.097 46.196 45.100 -0.001 0.000 0.767 56 G HN 0.385 nan 8.290 nan 0.000 0.550 57 V N 1.537 121.452 119.914 0.001 0.000 2.332 57 V HA -0.189 3.950 4.120 0.032 0.000 0.248 57 V C 3.317 179.408 176.094 -0.005 0.000 1.055 57 V CA 2.134 64.433 62.300 -0.002 0.000 1.038 57 V CB -0.883 30.941 31.823 0.002 0.000 0.651 57 V HN 0.484 nan 8.190 nan 0.000 0.450 58 A N -0.089 122.728 122.820 -0.005 0.000 1.877 58 A HA -0.170 4.169 4.320 0.032 0.000 0.216 58 A C 2.175 179.753 177.584 -0.011 0.000 1.186 58 A CA 1.968 54.000 52.037 -0.009 0.000 0.620 58 A CB -0.559 18.434 19.000 -0.012 0.000 0.822 58 A HN 0.499 nan 8.150 nan 0.000 0.443 59 I N -0.684 119.880 120.570 -0.011 0.000 2.163 59 I HA -0.313 3.876 4.170 0.032 0.000 0.243 59 I C 2.789 178.894 176.117 -0.020 0.000 1.085 59 I CA 1.945 63.236 61.300 -0.015 0.000 1.347 59 I CB -0.333 37.654 38.000 -0.022 0.000 1.044 59 I HN 0.419 nan 8.210 nan 0.000 0.408 60 Q N 1.178 120.966 119.800 -0.021 0.000 2.124 60 Q HA -0.259 4.100 4.340 0.032 0.000 0.202 60 Q C 1.932 177.923 176.000 -0.015 0.000 0.977 60 Q CA 1.809 57.600 55.803 -0.021 0.000 0.850 60 Q CB -0.169 28.557 28.738 -0.020 0.000 0.901 60 Q HN 0.366 nan 8.270 nan 0.000 0.429 61 E N -0.108 120.085 120.200 -0.011 0.000 2.077 61 E HA -0.147 4.223 4.350 0.032 0.000 0.193 61 E C 1.500 178.094 176.600 -0.009 0.000 0.989 61 E CA 1.309 57.704 56.400 -0.009 0.000 0.800 61 E CB 0.012 29.707 29.700 -0.008 0.000 0.746 61 E HN 0.162 nan 8.360 nan 0.000 0.452 62 K N -0.002 120.392 120.400 -0.009 0.000 2.155 62 K HA -0.028 4.311 4.320 0.032 0.000 0.203 62 K C 2.240 178.836 176.600 -0.006 0.000 1.052 62 K CA 0.664 56.947 56.287 -0.007 0.000 0.948 62 K CB -0.328 32.168 32.500 -0.007 0.000 0.728 62 K HN 0.269 nan 8.250 nan 0.000 0.448 63 L N 0.385 121.603 121.223 -0.009 0.000 2.017 63 L HA -0.119 4.240 4.340 0.032 0.000 0.208 63 L C 2.818 179.684 176.870 -0.006 0.000 1.073 63 L CA 1.229 56.063 54.840 -0.009 0.000 0.745 63 L CB -0.401 41.648 42.059 -0.017 0.000 0.894 63 L HN 0.161 nan 8.230 nan 0.000 0.432 64 R N 0.572 121.067 120.500 -0.008 0.000 2.081 64 R HA -0.176 4.183 4.340 0.032 0.000 0.235 64 R C 1.949 178.246 176.300 -0.004 0.000 1.131 64 R CA 1.529 57.625 56.100 -0.006 0.000 0.960 64 R CB -0.068 30.229 30.300 -0.007 0.000 0.856 64 R HN 0.424 nan 8.270 nan 0.000 0.436 65 E N 0.389 120.587 120.200 -0.004 0.000 2.418 65 E HA -0.126 4.243 4.350 0.032 0.000 0.197 65 E C -0.145 176.454 176.600 -0.002 0.000 1.026 65 E CA 0.277 56.676 56.400 -0.003 0.000 0.862 65 E CB 0.182 29.880 29.700 -0.004 0.000 0.799 65 E HN 0.332 nan 8.360 nan 0.000 0.518 66 Q N -0.978 118.821 119.800 -0.001 0.000 2.475 66 Q HA -0.207 4.153 4.340 0.032 0.000 0.280 66 Q C 0.903 176.904 176.000 0.001 0.000 1.234 66 Q CA 0.199 56.002 55.803 0.001 0.000 0.873 66 Q CB -1.963 26.776 28.738 0.002 0.000 1.256 66 Q HN 0.196 nan 8.270 nan 0.000 0.475 67 V N -1.272 118.642 119.914 0.000 0.000 2.548 67 V HA -0.035 4.104 4.120 0.032 0.000 0.249 67 V C 0.942 177.038 176.094 0.003 0.000 1.055 67 V CA 1.733 64.033 62.300 0.000 0.000 1.065 67 V CB 0.584 32.405 31.823 -0.003 0.000 0.681 67 V HN 0.374 nan 8.190 nan 0.000 0.462 68 V N -0.973 118.945 119.914 0.006 0.000 3.147 68 V HA 0.415 4.554 4.120 0.032 0.000 0.306 68 V C -0.754 175.348 176.094 0.013 0.000 1.209 68 V CA -0.666 61.641 62.300 0.013 0.000 1.023 68 V CB 2.714 34.548 31.823 0.018 0.000 1.059 68 V HN 0.143 nan 8.190 nan 0.000 0.435 69 K N 2.261 122.673 120.400 0.020 0.000 2.098 69 K HA 0.421 4.760 4.320 0.032 0.000 0.261 69 K C 0.787 177.404 176.600 0.028 0.000 0.987 69 K CA -0.181 56.120 56.287 0.022 0.000 0.916 69 K CB 1.544 34.059 32.500 0.026 0.000 1.039 69 K HN 0.820 nan 8.250 nan 0.000 0.455 70 R N 2.023 122.539 120.500 0.026 0.000 2.105 70 R HA -0.188 4.171 4.340 0.032 0.000 0.239 70 R C 2.038 178.380 176.300 0.070 0.000 1.135 70 R CA 2.526 58.639 56.100 0.021 0.000 0.967 70 R CB -0.407 29.902 30.300 0.016 0.000 0.861 70 R HN 0.894 nan 8.270 nan 0.000 0.442 71 E N -0.118 120.137 120.200 0.092 0.000 2.265 71 E HA -0.206 4.163 4.350 0.032 0.000 0.196 71 E C 1.118 177.777 176.600 0.098 0.000 0.996 71 E CA 1.477 57.942 56.400 0.108 0.000 0.832 71 E CB -0.180 29.563 29.700 0.071 0.000 0.756 71 E HN 0.566 nan 8.360 nan 0.000 0.491 72 E N 0.544 120.792 120.200 0.080 0.000 2.435 72 E HA 0.126 4.495 4.350 0.032 0.000 0.195 72 E C 0.369 177.038 176.600 0.114 0.000 1.029 72 E CA -0.040 56.411 56.400 0.085 0.000 0.865 72 E CB 0.260 29.996 29.700 0.059 0.000 0.833 72 E HN 0.270 nan 8.360 nan 0.000 0.510 73 L N 0.611 121.896 121.223 0.104 0.000 2.379 73 L HA 0.344 4.704 4.340 0.032 0.000 0.269 73 L C -0.563 176.403 176.870 0.159 0.000 1.084 73 L CA -0.691 54.222 54.840 0.122 0.000 0.802 73 L CB 0.822 42.912 42.059 0.051 0.000 1.175 73 L HN -0.030 nan 8.230 nan 0.000 0.448 74 F N 3.827 123.813 119.950 0.060 0.000 2.532 74 F HA 0.466 5.012 4.527 0.031 0.000 0.365 74 F C -0.650 175.174 175.800 0.041 0.000 1.112 74 F CA -0.645 57.368 58.000 0.021 0.000 1.082 74 F CB 0.662 39.636 39.000 -0.043 0.000 1.319 74 F HN 0.070 nan 8.300 nan 0.000 0.457 75 I N 6.585 127.074 120.570 -0.136 0.000 2.354 75 I HA 0.417 4.606 4.170 0.032 0.000 0.292 75 I C -0.455 175.625 176.117 -0.062 0.000 0.989 75 I CA -0.959 60.329 61.300 -0.020 0.000 1.188 75 I CB 1.263 39.213 38.000 -0.083 0.000 1.342 75 I HN 0.113 nan 8.210 nan 0.000 0.457 76 V N 5.210 125.192 119.914 0.113 0.000 2.513 76 V HA 0.659 4.798 4.120 0.032 0.000 0.299 76 V C 0.169 176.331 176.094 0.113 0.000 1.035 76 V CA -0.313 62.065 62.300 0.129 0.000 0.889 76 V CB 1.856 33.832 31.823 0.254 0.000 0.988 76 V HN 0.913 nan 8.190 nan 0.000 0.440 77 S N 3.601 119.379 115.700 0.131 0.000 2.806 77 S HA 0.785 5.274 4.470 0.032 0.000 0.306 77 S C -1.542 173.096 174.600 0.063 0.000 1.167 77 S CA -0.821 57.451 58.200 0.120 0.000 0.847 77 S CB 2.063 65.361 63.200 0.164 0.000 1.216 77 S HN 0.724 nan 8.310 nan 0.000 0.532 78 K N 1.105 121.463 120.400 -0.070 0.000 2.501 78 K HA 0.434 4.774 4.320 0.032 0.000 0.252 78 K C -1.732 174.722 176.600 -0.244 0.000 0.934 78 K CA -0.760 55.318 56.287 -0.349 0.000 0.797 78 K CB 1.929 34.146 32.500 -0.471 0.000 1.270 78 K HN 0.428 nan 8.250 nan 0.000 0.431 79 L N 3.579 124.493 121.223 -0.515 0.000 2.369 79 L HA 0.213 4.572 4.340 0.032 0.000 0.279 79 L C -0.243 176.723 176.870 0.161 0.000 1.108 79 L CA 0.018 54.758 54.840 -0.167 0.000 0.852 79 L CB 0.178 42.050 42.059 -0.313 0.000 1.169 79 L HN 0.654 nan 8.230 nan 0.000 0.452 80 W N 5.830 127.222 121.300 0.153 0.000 2.161 80 W HA 0.089 4.774 4.660 0.043 0.000 0.344 80 W C 0.828 177.417 176.519 0.117 0.000 1.262 80 W CA -0.894 56.529 57.345 0.128 0.000 1.270 80 W CB 1.301 30.816 29.460 0.092 0.000 1.126 80 W HN 0.658 nan 8.180 nan 0.000 0.598 81 C N 1.358 119.596 119.300 -1.770 0.000 2.410 81 C HA -0.205 4.274 4.460 0.032 0.000 0.281 81 C C 2.499 176.853 174.990 -1.060 0.000 1.318 81 C CA 1.891 59.856 59.018 -1.755 0.000 1.776 81 C CB -1.781 24.194 27.740 -2.942 0.000 1.942 81 C HN 0.738 nan 8.230 nan 0.000 0.508 82 T N -3.345 110.838 114.554 -0.619 0.000 3.194 82 T HA 0.026 4.395 4.350 0.032 0.000 0.251 82 T C 0.532 174.975 174.700 -0.428 0.000 1.132 82 T CA 0.657 62.551 62.100 -0.345 0.000 1.028 82 T CB -0.544 68.234 68.868 -0.150 0.000 0.976 82 T HN 0.636 nan 8.240 nan 0.000 0.535 83 Y N -0.535 119.796 120.300 0.051 0.000 2.706 83 Y HA 0.408 4.977 4.550 0.031 0.000 0.255 83 Y C 1.696 177.687 175.900 0.152 0.000 1.163 83 Y CA -1.264 56.904 58.100 0.113 0.000 1.174 83 Y CB -0.330 38.204 38.460 0.123 0.000 1.200 83 Y HN 0.408 nan 8.280 nan 0.000 0.544 84 H N 0.055 119.133 119.070 0.014 0.000 2.561 84 H HA -0.018 4.550 4.556 0.019 0.000 0.278 84 H C 0.156 175.510 175.328 0.043 0.000 1.014 84 H CA 0.149 56.204 56.048 0.010 0.000 1.211 84 H CB 0.525 30.260 29.762 -0.044 0.000 1.365 84 H HN 0.311 nan 8.280 nan 0.000 0.594 85 E N 0.793 121.087 120.200 0.158 0.000 2.354 85 E HA 0.034 4.403 4.350 0.032 0.000 0.269 85 E C 1.344 177.997 176.600 0.087 0.000 1.036 85 E CA 0.085 56.549 56.400 0.106 0.000 0.876 85 E CB 0.867 30.622 29.700 0.091 0.000 1.009 85 E HN 0.373 nan 8.360 nan 0.000 0.416 86 K N 2.672 123.110 120.400 0.064 0.000 2.059 86 K HA -0.165 4.174 4.320 0.032 0.000 0.212 86 K C 1.894 178.522 176.600 0.046 0.000 1.050 86 K CA 2.015 58.330 56.287 0.045 0.000 0.927 86 K CB -1.225 31.296 32.500 0.036 0.000 0.714 86 K HN 0.611 nan 8.250 nan 0.000 0.447 87 G N -0.543 108.288 108.800 0.052 0.000 2.920 87 G HA2 0.250 4.229 3.960 0.032 0.000 0.208 87 G HA3 0.250 4.229 3.960 0.032 0.000 0.208 87 G C 1.360 176.301 174.900 0.069 0.000 1.159 87 G CA 0.533 45.663 45.100 0.050 0.000 0.784 87 G HN 0.409 nan 8.290 nan 0.000 0.535 88 L N -0.390 120.892 121.223 0.099 0.000 2.672 88 L HA 0.157 4.516 4.340 0.032 0.000 0.236 88 L C 2.468 179.420 176.870 0.136 0.000 1.092 88 L CA -0.053 54.878 54.840 0.152 0.000 0.887 88 L CB 0.283 42.486 42.059 0.241 0.000 1.168 88 L HN 0.001 nan 8.230 nan 0.000 0.502 89 V N 0.716 120.689 119.914 0.099 0.000 2.295 89 V HA -0.299 3.840 4.120 0.032 0.000 0.246 89 V C 2.562 178.674 176.094 0.030 0.000 1.049 89 V CA 1.971 64.320 62.300 0.081 0.000 1.024 89 V CB -0.391 31.465 31.823 0.054 0.000 0.648 89 V HN 0.411 nan 8.190 nan 0.000 0.447 90 K N 0.158 120.558 120.400 0.001 0.000 2.026 90 K HA -0.147 4.192 4.320 0.032 0.000 0.208 90 K C 2.160 178.721 176.600 -0.066 0.000 1.048 90 K CA 1.655 57.917 56.287 -0.042 0.000 0.929 90 K CB -0.617 31.861 32.500 -0.036 0.000 0.713 90 K HN 0.492 nan 8.250 nan 0.000 0.439 91 G N 0.264 109.041 108.800 -0.039 0.000 2.422 91 G HA2 -0.243 3.737 3.960 0.032 0.000 0.218 91 G HA3 -0.243 3.737 3.960 0.032 0.000 0.218 91 G C 1.530 176.349 174.900 -0.135 0.000 1.146 91 G CA 0.890 45.956 45.100 -0.058 0.000 0.769 91 G HN 0.440 nan 8.290 nan 0.000 0.547 92 A N -0.042 122.670 122.820 -0.181 0.000 1.877 92 A HA -0.116 4.223 4.320 0.032 0.000 0.216 92 A C 2.593 180.022 177.584 -0.257 0.000 1.186 92 A CA 1.802 53.603 52.037 -0.393 0.000 0.620 92 A CB -1.234 17.467 19.000 -0.499 0.000 0.822 92 A HN 0.501 nan 8.150 nan 0.000 0.443 93 C N -1.152 118.035 119.300 -0.189 0.000 2.429 93 C HA -0.108 4.371 4.460 0.032 0.000 0.277 93 C C 2.813 177.620 174.990 -0.304 0.000 1.262 93 C CA 1.818 60.602 59.018 -0.391 0.000 1.733 93 C CB -1.001 26.427 27.740 -0.520 0.000 2.010 93 C HN 0.695 nan 8.230 nan 0.000 0.483 94 Q N 1.332 121.007 119.800 -0.209 0.000 2.119 94 Q HA -0.164 4.195 4.340 0.032 0.000 0.201 94 Q C 2.124 178.045 176.000 -0.132 0.000 0.972 94 Q CA 2.164 57.874 55.803 -0.155 0.000 0.847 94 Q CB -0.414 28.259 28.738 -0.108 0.000 0.903 94 Q HN 0.667 nan 8.270 nan 0.000 0.433 95 K N -0.679 119.633 120.400 -0.147 0.000 2.057 95 K HA -0.074 4.265 4.320 0.032 0.000 0.207 95 K C 1.933 178.481 176.600 -0.086 0.000 1.049 95 K CA 2.148 58.366 56.287 -0.116 0.000 0.931 95 K CB -0.910 31.485 32.500 -0.175 0.000 0.714 95 K HN 0.245 nan 8.250 nan 0.000 0.440 96 T N 1.376 115.857 114.554 -0.122 0.000 2.684 96 T HA -0.094 4.275 4.350 0.032 0.000 0.267 96 T C 1.701 176.353 174.700 -0.080 0.000 1.036 96 T CA 1.658 63.721 62.100 -0.060 0.000 1.148 96 T CB -0.252 68.585 68.868 -0.052 0.000 0.863 96 T HN 0.146 nan 8.240 nan 0.000 0.436 97 L N 0.677 121.820 121.223 -0.135 0.000 2.012 97 L HA -0.136 4.223 4.340 0.032 0.000 0.210 97 L C 2.855 179.674 176.870 -0.084 0.000 1.073 97 L CA 1.194 55.957 54.840 -0.127 0.000 0.748 97 L CB -0.556 41.416 42.059 -0.146 0.000 0.891 97 L HN 0.239 nan 8.230 nan 0.000 0.431 98 S N -0.629 115.031 115.700 -0.067 0.000 2.383 98 S HA -0.159 4.331 4.470 0.032 0.000 0.227 98 S C 1.508 176.095 174.600 -0.022 0.000 1.026 98 S CA 1.170 59.345 58.200 -0.041 0.000 0.981 98 S CB -0.252 62.929 63.200 -0.032 0.000 0.818 98 S HN 0.425 nan 8.310 nan 0.000 0.472 99 D N 1.636 122.032 120.400 -0.007 0.000 2.117 99 D HA -0.002 4.657 4.640 0.032 0.000 0.198 99 D C 1.641 177.943 176.300 0.004 0.000 0.982 99 D CA 0.789 54.799 54.000 0.017 0.000 0.828 99 D CB -0.280 40.552 40.800 0.054 0.000 0.967 99 D HN 0.314 nan 8.370 nan 0.000 0.464 100 L N -0.361 120.853 121.223 -0.015 0.000 2.552 100 L HA -0.001 4.358 4.340 0.032 0.000 0.227 100 L C 0.285 177.127 176.870 -0.047 0.000 1.146 100 L CA 0.096 54.919 54.840 -0.028 0.000 0.858 100 L CB -0.065 41.967 42.059 -0.044 0.000 0.969 100 L HN -0.078 nan 8.230 nan 0.000 0.451 101 K N 0.270 120.641 120.400 -0.047 0.000 3.167 101 K HA -0.129 4.210 4.320 0.032 0.000 0.272 101 K C -0.836 175.717 176.600 -0.080 0.000 1.137 101 K CA 0.672 56.929 56.287 -0.051 0.000 0.800 101 K CB -1.746 30.733 32.500 -0.036 0.000 1.253 101 K HN 0.211 nan 8.250 nan 0.000 0.497 102 L N -0.673 120.486 121.223 -0.107 0.000 2.319 102 L HA 0.426 4.785 4.340 0.032 0.000 0.267 102 L C 0.933 177.723 176.870 -0.133 0.000 1.011 102 L CA -0.990 53.752 54.840 -0.163 0.000 0.818 102 L CB 1.574 43.488 42.059 -0.242 0.000 1.316 102 L HN -0.030 nan 8.230 nan 0.000 0.432 103 D N -0.150 120.173 120.400 -0.129 0.000 2.366 103 D HA 0.068 4.727 4.640 0.032 0.000 0.205 103 D C -0.623 175.701 176.300 0.041 0.000 1.022 103 D CA 0.913 54.897 54.000 -0.028 0.000 0.868 103 D CB 0.583 41.410 40.800 0.044 0.000 0.953 103 D HN 0.425 nan 8.370 nan 0.000 0.514 104 Y N -1.505 118.724 120.300 -0.118 0.000 2.624 104 Y HA 0.522 5.090 4.550 0.031 0.000 0.334 104 Y C -1.711 174.088 175.900 -0.167 0.000 1.155 104 Y CA -1.377 56.633 58.100 -0.150 0.000 1.046 104 Y CB 0.628 39.002 38.460 -0.142 0.000 1.316 104 Y HN -0.355 nan 8.280 nan 0.000 0.457 105 L N 2.835 124.002 121.223 -0.093 0.000 2.334 105 L HA 0.376 4.735 4.340 0.032 0.000 0.275 105 L C 0.429 177.260 176.870 -0.064 0.000 1.036 105 L CA -0.639 54.101 54.840 -0.166 0.000 0.807 105 L CB 1.350 43.313 42.059 -0.159 0.000 1.231 105 L HN 0.830 nan 8.230 nan 0.000 0.438 106 D N 1.382 121.618 120.400 -0.274 0.000 2.183 106 D HA -0.005 4.654 4.640 0.032 0.000 0.203 106 D C -0.020 176.024 176.300 -0.426 0.000 0.969 106 D CA 1.428 55.121 54.000 -0.512 0.000 0.842 106 D CB 0.586 40.543 40.800 -1.406 0.000 0.957 106 D HN 0.087 nan 8.370 nan 0.000 0.484 107 L N -0.213 120.860 121.223 -0.250 0.000 2.526 107 L HA 0.321 4.681 4.340 0.032 0.000 0.263 107 L C -2.080 174.846 176.870 0.094 0.000 0.943 107 L CA -0.888 53.940 54.840 -0.020 0.000 0.859 107 L CB 2.138 44.276 42.059 0.133 0.000 1.313 107 L HN -0.230 nan 8.230 nan 0.000 0.406 108 Y N 5.043 125.301 120.300 -0.070 0.000 2.361 108 Y HA 0.753 5.321 4.550 0.030 0.000 0.337 108 Y C -1.473 174.394 175.900 -0.055 0.000 0.965 108 Y CA -1.027 57.028 58.100 -0.075 0.000 1.091 108 Y CB 1.537 39.937 38.460 -0.102 0.000 1.182 108 Y HN 0.584 nan 8.280 nan 0.000 0.450 109 L N 6.500 127.539 121.223 -0.306 0.000 2.334 109 L HA 0.535 4.894 4.340 0.032 0.000 0.273 109 L C -0.384 176.262 176.870 -0.372 0.000 1.013 109 L CA -1.117 53.569 54.840 -0.256 0.000 0.816 109 L CB 2.034 43.979 42.059 -0.190 0.000 1.278 109 L HN 0.526 nan 8.230 nan 0.000 0.431 110 I N 1.703 122.151 120.570 -0.203 0.000 2.494 110 I HA -0.060 4.129 4.170 0.032 0.000 0.289 110 I C 1.319 177.443 176.117 0.012 0.000 1.106 110 I CA 0.213 61.449 61.300 -0.106 0.000 1.369 110 I CB 0.364 38.378 38.000 0.024 0.000 1.410 110 I HN 0.715 nan 8.210 nan 0.000 0.523 111 H N 5.890 124.914 119.070 -0.076 0.000 2.353 111 H HA -0.066 4.508 4.556 0.031 0.000 0.300 111 H C -0.277 174.899 175.328 -0.253 0.000 1.090 111 H CA 1.195 57.189 56.048 -0.090 0.000 1.327 111 H CB 0.430 30.253 29.762 0.103 0.000 1.383 111 H HN 0.538 nan 8.280 nan 0.000 0.508 112 W N -1.439 119.911 121.300 0.083 0.000 3.107 112 W HA 0.251 4.927 4.660 0.026 0.000 0.331 112 W C -1.772 174.719 176.519 -0.046 0.000 1.204 112 W CA -2.038 55.276 57.345 -0.052 0.000 1.184 112 W CB 1.380 30.631 29.460 -0.349 0.000 1.421 112 W HN -0.141 nan 8.180 nan 0.000 0.544 113 P HA -0.047 nan 4.420 nan 0.000 0.221 113 P C 0.372 177.578 177.300 -0.155 0.000 1.150 113 P CA 0.898 63.778 63.100 -0.366 0.000 0.800 113 P CB 0.148 31.243 31.700 -1.007 0.000 0.787 114 A N 0.766 123.382 122.820 -0.339 0.000 2.409 114 A HA 0.516 4.855 4.320 0.032 0.000 0.262 114 A C 0.798 177.847 177.584 -0.892 0.000 1.113 114 A CA -0.031 51.603 52.037 -0.672 0.000 0.790 114 A CB -0.123 18.248 19.000 -1.049 0.000 1.046 114 A HN 0.187 nan 8.150 nan 0.000 0.496 115 G N 1.054 109.504 108.800 -0.584 0.000 2.367 115 G HA2 0.587 4.566 3.960 0.032 0.000 0.314 115 G HA3 0.587 4.566 3.960 0.032 0.000 0.314 115 G C -0.735 174.098 174.900 -0.111 0.000 1.130 115 G CA -0.345 44.316 45.100 -0.733 0.000 0.864 115 G HN 0.397 nan 8.290 nan 0.000 0.486 116 F N -0.121 119.631 119.950 -0.331 0.000 2.575 116 F HA 0.507 5.049 4.527 0.024 0.000 0.330 116 F C 0.688 176.415 175.800 -0.122 0.000 1.056 116 F CA -2.154 55.745 58.000 -0.169 0.000 0.964 116 F CB 1.716 40.584 39.000 -0.220 0.000 1.258 116 F HN 0.384 nan 8.300 nan 0.000 0.484 117 K N 3.002 123.487 120.400 0.141 0.000 2.491 117 K HA 0.081 4.420 4.320 0.032 0.000 0.279 117 K C -2.539 174.082 176.600 0.036 0.000 1.026 117 K CA -0.938 55.385 56.287 0.060 0.000 1.070 117 K CB 0.181 32.705 32.500 0.038 0.000 0.887 117 K HN 0.179 nan 8.250 nan 0.000 0.481 118 P HA 0.193 nan 4.420 nan 0.000 0.269 118 P C -0.303 176.990 177.300 -0.011 0.000 1.215 118 P CA -0.138 62.936 63.100 -0.045 0.000 0.780 118 P CB 1.123 32.804 31.700 -0.031 0.000 0.898 119 G N 0.734 109.521 108.800 -0.021 0.000 2.356 119 G HA2 -0.008 3.971 3.960 0.032 0.000 0.288 119 G HA3 -0.008 3.971 3.960 0.032 0.000 0.288 119 G C 0.125 175.043 174.900 0.029 0.000 1.302 119 G CA -0.564 44.545 45.100 0.016 0.000 0.887 119 G HN 0.220 nan 8.290 nan 0.000 0.521 120 K N 0.210 120.625 120.400 0.024 0.000 2.097 120 K HA 0.024 4.363 4.320 0.032 0.000 0.205 120 K C 0.908 177.464 176.600 -0.073 0.000 1.050 120 K CA 0.834 57.118 56.287 -0.004 0.000 0.938 120 K CB -0.128 32.361 32.500 -0.018 0.000 0.718 120 K HN 0.577 nan 8.250 nan 0.000 0.442 121 E N 0.703 120.893 120.200 -0.017 0.000 2.324 121 E HA -0.024 4.346 4.350 0.032 0.000 0.271 121 E C 0.478 177.186 176.600 0.180 0.000 1.028 121 E CA -0.358 56.050 56.400 0.013 0.000 0.890 121 E CB 0.337 30.077 29.700 0.066 0.000 1.004 121 E HN -0.015 nan 8.360 nan 0.000 0.431 122 F N 1.553 121.615 119.950 0.187 0.000 2.325 122 F HA 0.008 4.553 4.527 0.029 0.000 0.299 122 F C 0.724 176.666 175.800 0.237 0.000 1.090 122 F CA 0.573 58.707 58.000 0.224 0.000 1.392 122 F CB 0.032 39.008 39.000 -0.040 0.000 1.053 122 F HN 0.350 nan 8.300 nan 0.000 0.521 123 F N 1.549 121.758 119.950 0.432 0.000 2.660 123 F HA 0.340 4.888 4.527 0.036 0.000 0.352 123 F C -2.346 173.470 175.800 0.026 0.000 1.257 123 F CA -2.773 55.344 58.000 0.195 0.000 1.200 123 F CB 0.314 39.386 39.000 0.119 0.000 1.473 123 F HN -0.280 nan 8.300 nan 0.000 0.561 124 P HA 0.169 nan 4.420 nan 0.000 0.271 124 P C -0.631 176.653 177.300 -0.027 0.000 1.220 124 P CA 0.245 63.370 63.100 0.041 0.000 0.768 124 P CB 1.478 33.199 31.700 0.036 0.000 0.848 125 L N 2.803 124.019 121.223 -0.013 0.000 2.333 125 L HA 0.395 4.754 4.340 0.032 0.000 0.269 125 L C 0.866 177.715 176.870 -0.036 0.000 1.010 125 L CA -1.085 53.731 54.840 -0.040 0.000 0.818 125 L CB 1.547 43.589 42.059 -0.028 0.000 1.306 125 L HN 0.358 nan 8.230 nan 0.000 0.430 126 D N -0.628 119.744 120.400 -0.047 0.000 2.411 126 D HA 0.017 4.676 4.640 0.032 0.000 0.251 126 D C 0.645 176.926 176.300 -0.032 0.000 1.201 126 D CA -0.478 53.499 54.000 -0.037 0.000 0.996 126 D CB 0.631 41.405 40.800 -0.042 0.000 1.101 126 D HN 0.282 nan 8.370 nan 0.000 0.504 127 E N -1.247 118.937 120.200 -0.027 0.000 2.472 127 E HA -0.036 4.333 4.350 0.032 0.000 0.200 127 E C 1.166 177.750 176.600 -0.026 0.000 1.046 127 E CA 0.810 57.197 56.400 -0.023 0.000 0.871 127 E CB -0.281 29.408 29.700 -0.019 0.000 0.806 127 E HN 0.478 nan 8.360 nan 0.000 0.533 128 S N -1.361 114.320 115.700 -0.033 0.000 2.557 128 S HA 0.394 4.883 4.470 0.032 0.000 0.223 128 S C 1.486 176.059 174.600 -0.045 0.000 0.969 128 S CA 0.313 58.492 58.200 -0.036 0.000 0.927 128 S CB 0.954 64.132 63.200 -0.036 0.000 0.806 128 S HN 0.593 nan 8.310 nan 0.000 0.489 129 G N 2.352 111.122 108.800 -0.049 0.000 2.175 129 G HA2 -0.213 3.766 3.960 0.032 0.000 0.244 129 G HA3 -0.213 3.766 3.960 0.032 0.000 0.244 129 G C -0.249 174.603 174.900 -0.079 0.000 0.982 129 G CA -0.543 44.522 45.100 -0.059 0.000 0.641 129 G HN 0.468 nan 8.290 nan 0.000 0.527 130 N N 0.266 118.918 118.700 -0.080 0.000 2.529 130 N HA 0.374 5.133 4.740 0.032 0.000 0.278 130 N C 0.430 175.869 175.510 -0.118 0.000 1.146 130 N CA -0.142 52.848 53.050 -0.100 0.000 0.980 130 N CB 2.282 40.715 38.487 -0.090 0.000 1.124 130 N HN 0.166 nan 8.380 nan 0.000 0.458 131 V N 2.103 121.919 119.914 -0.164 0.000 2.763 131 V HA -0.019 4.120 4.120 0.032 0.000 0.306 131 V C -0.028 175.953 176.094 -0.189 0.000 1.059 131 V CA -0.175 61.969 62.300 -0.260 0.000 1.138 131 V CB 0.895 32.400 31.823 -0.530 0.000 0.940 131 V HN 0.315 nan 8.190 nan 0.000 0.489 132 V N 9.595 129.406 119.914 -0.172 0.000 2.372 132 V HA 0.274 4.413 4.120 0.032 0.000 0.261 132 V C -2.054 174.023 176.094 -0.029 0.000 1.055 132 V CA -1.367 60.882 62.300 -0.085 0.000 0.930 132 V CB 0.832 32.626 31.823 -0.048 0.000 1.031 132 V HN 0.842 nan 8.190 nan 0.000 0.479 133 P HA 0.220 nan 4.420 nan 0.000 0.272 133 P C -0.292 177.046 177.300 0.063 0.000 1.240 133 P CA -0.163 62.972 63.100 0.057 0.000 0.791 133 P CB 0.593 32.154 31.700 -0.231 0.000 0.978 134 S N -0.487 115.283 115.700 0.117 0.000 2.608 134 S HA 0.330 4.819 4.470 0.032 0.000 0.291 134 S C 0.449 175.075 174.600 0.045 0.000 1.146 134 S CA -0.512 57.724 58.200 0.061 0.000 1.043 134 S CB 0.824 64.058 63.200 0.057 0.000 1.037 134 S HN 0.467 nan 8.310 nan 0.000 0.520 135 D N 0.136 120.552 120.400 0.027 0.000 2.336 135 D HA 0.046 4.705 4.640 0.032 0.000 0.229 135 D C 0.141 176.469 176.300 0.047 0.000 1.061 135 D CA 0.009 54.021 54.000 0.020 0.000 0.875 135 D CB -0.764 40.042 40.800 0.009 0.000 0.904 135 D HN 0.443 nan 8.370 nan 0.000 0.525 136 T N 1.368 115.966 114.554 0.073 0.000 2.901 136 T HA 0.253 4.622 4.350 0.032 0.000 0.301 136 T C 0.296 175.066 174.700 0.118 0.000 1.012 136 T CA -0.534 61.624 62.100 0.096 0.000 1.135 136 T CB 0.604 69.546 68.868 0.124 0.000 0.936 136 T HN 0.419 nan 8.240 nan 0.000 0.539 137 N N 2.014 120.777 118.700 0.105 0.000 2.485 137 N HA 0.353 5.112 4.740 0.032 0.000 0.280 137 N C 0.969 176.557 175.510 0.129 0.000 1.205 137 N CA -1.058 52.055 53.050 0.106 0.000 0.959 137 N CB 0.462 38.994 38.487 0.075 0.000 1.206 137 N HN 0.437 nan 8.380 nan 0.000 0.545 138 I N -0.305 120.337 120.570 0.120 0.000 2.248 138 I HA -0.277 3.912 4.170 0.032 0.000 0.248 138 I C 1.699 177.936 176.117 0.201 0.000 1.107 138 I CA 1.246 62.643 61.300 0.161 0.000 1.373 138 I CB -0.305 37.762 38.000 0.111 0.000 1.055 138 I HN 0.477 nan 8.210 nan 0.000 0.418 139 L N -0.127 121.189 121.223 0.155 0.000 2.072 139 L HA -0.180 4.179 4.340 0.032 0.000 0.205 139 L C 2.083 179.063 176.870 0.182 0.000 1.079 139 L CA 1.138 56.083 54.840 0.174 0.000 0.752 139 L CB -0.690 41.437 42.059 0.113 0.000 0.906 139 L HN 0.234 nan 8.230 nan 0.000 0.436 140 D N -0.469 120.008 120.400 0.129 0.000 2.149 140 D HA -0.117 4.542 4.640 0.032 0.000 0.201 140 D C 2.180 178.534 176.300 0.091 0.000 0.972 140 D CA 1.364 55.424 54.000 0.099 0.000 0.835 140 D CB -0.088 40.758 40.800 0.077 0.000 0.966 140 D HN 0.222 nan 8.370 nan 0.000 0.476 141 T N 0.291 114.903 114.554 0.098 0.000 2.746 141 T HA -0.162 4.207 4.350 0.032 0.000 0.267 141 T C 1.656 176.396 174.700 0.066 0.000 1.039 141 T CA 0.623 62.742 62.100 0.032 0.000 1.142 141 T CB -0.262 68.557 68.868 -0.082 0.000 0.866 141 T HN 0.368 nan 8.240 nan 0.000 0.444 142 W N 1.939 123.233 121.300 -0.011 0.000 2.338 142 W HA -0.183 4.490 4.660 0.021 0.000 0.304 142 W C 2.568 179.095 176.519 0.013 0.000 1.212 142 W CA 1.259 58.603 57.345 -0.002 0.000 1.264 142 W CB -0.413 29.058 29.460 0.018 0.000 1.142 142 W HN 0.307 nan 8.180 nan 0.000 0.512 143 A N 0.861 123.707 122.820 0.043 0.000 1.908 143 A HA -0.150 4.189 4.320 0.032 0.000 0.218 143 A C 2.119 179.636 177.584 -0.112 0.000 1.181 143 A CA 2.747 54.759 52.037 -0.043 0.000 0.627 143 A CB -1.316 17.701 19.000 0.030 0.000 0.818 143 A HN 0.328 nan 8.150 nan 0.000 0.445 144 A N -0.890 121.879 122.820 -0.085 0.000 1.933 144 A HA -0.115 4.224 4.320 0.032 0.000 0.218 144 A C 2.176 179.674 177.584 -0.142 0.000 1.175 144 A CA 1.897 53.885 52.037 -0.080 0.000 0.628 144 A CB -0.469 18.508 19.000 -0.038 0.000 0.814 144 A HN 0.452 nan 8.150 nan 0.000 0.444 145 M N -0.352 119.090 119.600 -0.264 0.000 2.117 145 M HA -0.145 4.354 4.480 0.032 0.000 0.262 145 M C 1.873 177.943 176.300 -0.384 0.000 1.065 145 M CA 1.502 56.582 55.300 -0.366 0.000 1.114 145 M CB -1.497 30.706 32.600 -0.661 0.000 1.361 145 M HN 0.535 nan 8.290 nan 0.000 0.408 146 E N 0.234 120.171 120.200 -0.439 0.000 2.118 146 E HA -0.196 4.173 4.350 0.032 0.000 0.195 146 E C 1.917 178.498 176.600 -0.032 0.000 0.992 146 E CA 1.042 57.346 56.400 -0.160 0.000 0.804 146 E CB -0.134 29.494 29.700 -0.119 0.000 0.741 146 E HN 0.588 nan 8.360 nan 0.000 0.458 147 E N 0.646 120.802 120.200 -0.074 0.000 2.118 147 E HA -0.191 4.178 4.350 0.032 0.000 0.195 147 E C 2.197 178.763 176.600 -0.056 0.000 0.992 147 E CA 0.770 57.146 56.400 -0.041 0.000 0.804 147 E CB -0.112 29.561 29.700 -0.045 0.000 0.741 147 E HN 0.298 nan 8.360 nan 0.000 0.458 148 L N 0.514 121.683 121.223 -0.090 0.000 2.083 148 L HA -0.173 4.186 4.340 0.032 0.000 0.209 148 L C 2.488 179.286 176.870 -0.121 0.000 1.083 148 L CA 0.652 55.428 54.840 -0.106 0.000 0.752 148 L CB -0.483 41.507 42.059 -0.115 0.000 0.899 148 L HN 0.041 nan 8.230 nan 0.000 0.433 149 V N -0.276 119.551 119.914 -0.144 0.000 2.295 149 V HA -0.285 3.854 4.120 0.032 0.000 0.246 149 V C 1.934 177.948 176.094 -0.134 0.000 1.049 149 V CA 1.913 64.088 62.300 -0.208 0.000 1.024 149 V CB -0.511 31.055 31.823 -0.428 0.000 0.648 149 V HN 0.436 nan 8.190 nan 0.000 0.447 150 D N -0.292 120.086 120.400 -0.038 0.000 2.348 150 D HA -0.096 4.563 4.640 0.032 0.000 0.216 150 D C 1.911 178.192 176.300 -0.030 0.000 0.970 150 D CA 0.758 54.760 54.000 0.002 0.000 0.889 150 D CB -0.009 40.828 40.800 0.061 0.000 0.912 150 D HN 0.595 nan 8.370 nan 0.000 0.524 151 E N -0.683 119.486 120.200 -0.052 0.000 2.474 151 E HA 0.225 4.595 4.350 0.032 0.000 0.195 151 E C 1.194 177.753 176.600 -0.068 0.000 1.039 151 E CA 0.207 56.574 56.400 -0.054 0.000 0.881 151 E CB 0.703 30.370 29.700 -0.055 0.000 0.970 151 E HN 0.185 nan 8.360 nan 0.000 0.486 152 G N 1.120 109.867 108.800 -0.088 0.000 2.159 152 G HA2 -0.285 3.694 3.960 0.032 0.000 0.256 152 G HA3 -0.285 3.694 3.960 0.032 0.000 0.256 152 G C 0.795 175.643 174.900 -0.087 0.000 0.977 152 G CA 0.258 45.298 45.100 -0.100 0.000 0.652 152 G HN 0.188 nan 8.290 nan 0.000 0.531 153 L N -0.016 121.150 121.223 -0.095 0.000 2.240 153 L HA 0.389 4.748 4.340 0.032 0.000 0.211 153 L C 1.577 178.389 176.870 -0.096 0.000 1.106 153 L CA 1.962 56.742 54.840 -0.100 0.000 0.793 153 L CB 0.174 42.141 42.059 -0.153 0.000 0.927 153 L HN 0.851 nan 8.230 nan 0.000 0.446 154 V N -5.666 114.179 119.914 -0.115 0.000 2.925 154 V HA 0.475 4.614 4.120 0.032 0.000 0.311 154 V C 0.524 176.541 176.094 -0.127 0.000 1.104 154 V CA -0.885 61.354 62.300 -0.102 0.000 0.954 154 V CB 2.127 33.877 31.823 -0.121 0.000 1.022 154 V HN -0.109 nan 8.190 nan 0.000 0.427 155 K N 2.015 122.347 120.400 -0.113 0.000 2.262 155 K HA 0.545 4.884 4.320 0.032 0.000 0.200 155 K C 0.598 177.107 176.600 -0.152 0.000 1.049 155 K CA 1.363 57.552 56.287 -0.164 0.000 0.979 155 K CB 0.722 33.123 32.500 -0.164 0.000 0.773 155 K HN 1.111 nan 8.250 nan 0.000 0.474 156 A N 1.292 124.049 122.820 -0.106 0.000 2.539 156 A HA 0.702 5.042 4.320 0.032 0.000 0.296 156 A C -0.781 176.786 177.584 -0.028 0.000 1.073 156 A CA -0.892 51.109 52.037 -0.060 0.000 0.700 156 A CB 1.258 20.276 19.000 0.030 0.000 1.296 156 A HN 0.180 nan 8.150 nan 0.000 0.405 157 I N -1.071 119.497 120.570 -0.004 0.000 2.785 157 I HA 0.994 5.183 4.170 0.032 0.000 0.302 157 I C 0.151 176.395 176.117 0.211 0.000 1.069 157 I CA -0.789 60.525 61.300 0.025 0.000 1.045 157 I CB 2.276 40.144 38.000 -0.221 0.000 1.236 157 I HN 0.919 nan 8.210 nan 0.000 0.429 158 G N 3.979 112.906 108.800 0.212 0.000 2.706 158 G HA2 0.708 4.688 3.960 0.032 0.000 0.307 158 G HA3 0.708 4.688 3.960 0.032 0.000 0.307 158 G C -1.328 173.588 174.900 0.026 0.000 1.307 158 G CA -0.802 44.399 45.100 0.169 0.000 0.790 158 G HN 0.991 nan 8.290 nan 0.000 0.503 159 I N -2.778 117.658 120.570 -0.223 0.000 3.074 159 I HA 0.898 5.087 4.170 0.032 0.000 0.310 159 I C -0.943 174.982 176.117 -0.320 0.000 1.153 159 I CA -1.065 59.911 61.300 -0.540 0.000 0.993 159 I CB 2.282 39.481 38.000 -1.336 0.000 1.237 159 I HN 0.643 nan 8.210 nan 0.000 0.443 160 S N 2.330 117.903 115.700 -0.212 0.000 2.546 160 S HA 0.423 4.912 4.470 0.032 0.000 0.272 160 S C -0.310 174.305 174.600 0.025 0.000 1.140 160 S CA -0.487 57.670 58.200 -0.072 0.000 0.920 160 S CB 0.884 64.004 63.200 -0.134 0.000 1.083 160 S HN 0.940 nan 8.310 nan 0.000 0.476 161 N N 1.237 119.934 118.700 -0.005 0.000 2.741 161 N HA -0.151 4.608 4.740 0.032 0.000 0.250 161 N C -1.143 174.441 175.510 0.124 0.000 1.115 161 N CA 0.852 53.880 53.050 -0.038 0.000 0.724 161 N CB -1.404 36.694 38.487 -0.648 0.000 1.090 161 N HN 0.450 nan 8.380 nan 0.000 0.558 162 F N 1.958 121.860 119.950 -0.080 0.000 2.410 162 F HA 0.239 4.784 4.527 0.029 0.000 0.348 162 F C 1.460 177.257 175.800 -0.004 0.000 1.106 162 F CA -1.222 56.744 58.000 -0.056 0.000 1.163 162 F CB 0.585 39.547 39.000 -0.062 0.000 1.129 162 F HN 0.088 nan 8.300 nan 0.000 0.516 163 N N 1.295 120.058 118.700 0.104 0.000 2.327 163 N HA -0.010 4.750 4.740 0.032 0.000 0.257 163 N C 1.232 176.823 175.510 0.135 0.000 1.281 163 N CA -0.069 53.051 53.050 0.117 0.000 0.942 163 N CB -0.015 38.517 38.487 0.075 0.000 1.199 163 N HN 0.562 nan 8.380 nan 0.000 0.532 164 H N -0.166 118.891 119.070 -0.022 0.000 2.319 164 H HA -0.002 4.572 4.556 0.030 0.000 0.299 164 H C 1.564 176.784 175.328 -0.180 0.000 1.092 164 H CA 1.739 57.693 56.048 -0.157 0.000 1.302 164 H CB -0.189 29.421 29.762 -0.254 0.000 1.373 164 H HN 0.549 nan 8.280 nan 0.000 0.497 165 L N 0.197 121.468 121.223 0.081 0.000 2.131 165 L HA -0.187 4.172 4.340 0.032 0.000 0.210 165 L C 2.765 179.657 176.870 0.038 0.000 1.092 165 L CA 1.249 56.102 54.840 0.021 0.000 0.759 165 L CB -0.333 41.708 42.059 -0.030 0.000 0.903 165 L HN 0.335 nan 8.230 nan 0.000 0.435 166 Q N -0.807 119.018 119.800 0.041 0.000 2.123 166 Q HA -0.134 4.225 4.340 0.032 0.000 0.199 166 Q C 2.347 178.468 176.000 0.200 0.000 0.966 166 Q CA 1.137 56.972 55.803 0.053 0.000 0.845 166 Q CB -0.037 28.628 28.738 -0.121 0.000 0.907 166 Q HN 0.335 nan 8.270 nan 0.000 0.439 167 V N 1.258 121.299 119.914 0.212 0.000 2.295 167 V HA -0.290 3.849 4.120 0.032 0.000 0.246 167 V C 2.153 178.320 176.094 0.122 0.000 1.049 167 V CA 2.152 64.547 62.300 0.158 0.000 1.024 167 V CB -0.572 31.366 31.823 0.191 0.000 0.648 167 V HN 0.413 nan 8.190 nan 0.000 0.447 168 E N -0.525 119.770 120.200 0.158 0.000 2.110 168 E HA -0.241 4.128 4.350 0.032 0.000 0.193 168 E C 2.322 178.962 176.600 0.067 0.000 0.988 168 E CA 1.346 57.835 56.400 0.148 0.000 0.804 168 E CB -0.060 29.709 29.700 0.116 0.000 0.745 168 E HN 0.376 nan 8.360 nan 0.000 0.458 169 M N 0.419 120.048 119.600 0.048 0.000 2.086 169 M HA -0.171 4.329 4.480 0.032 0.000 0.261 169 M C 2.341 178.636 176.300 -0.008 0.000 1.067 169 M CA 1.308 56.624 55.300 0.026 0.000 1.116 169 M CB -0.699 31.919 32.600 0.030 0.000 1.348 169 M HN 0.268 nan 8.290 nan 0.000 0.407 170 I N -0.064 120.475 120.570 -0.052 0.000 2.179 170 I HA -0.313 3.876 4.170 0.032 0.000 0.242 170 I C 2.329 178.329 176.117 -0.195 0.000 1.088 170 I CA 1.121 62.292 61.300 -0.214 0.000 1.357 170 I CB -0.497 37.225 38.000 -0.463 0.000 1.051 170 I HN 0.254 nan 8.210 nan 0.000 0.409 171 L N 0.623 121.771 121.223 -0.125 0.000 2.127 171 L HA -0.206 4.153 4.340 0.032 0.000 0.211 171 L C 1.545 178.395 176.870 -0.033 0.000 1.089 171 L CA 1.198 55.991 54.840 -0.079 0.000 0.757 171 L CB -0.629 41.409 42.059 -0.035 0.000 0.899 171 L HN 0.341 nan 8.230 nan 0.000 0.434 172 N N 0.027 118.720 118.700 -0.011 0.000 2.322 172 N HA -0.014 4.745 4.740 0.032 0.000 0.194 172 N C 0.402 175.915 175.510 0.005 0.000 1.126 172 N CA 0.225 53.279 53.050 0.006 0.000 0.845 172 N CB 0.013 38.512 38.487 0.020 0.000 0.976 172 N HN 0.243 nan 8.380 nan 0.000 0.475 173 K N 2.283 122.681 120.400 -0.004 0.000 2.472 173 K HA 0.060 4.399 4.320 0.032 0.000 0.280 173 K C -2.414 174.202 176.600 0.027 0.000 1.028 173 K CA -1.117 55.181 56.287 0.019 0.000 1.045 173 K CB 0.430 32.953 32.500 0.038 0.000 0.902 173 K HN -0.111 nan 8.250 nan 0.000 0.478 174 P HA 0.006 nan 4.420 nan 0.000 0.263 174 P C 0.092 177.408 177.300 0.026 0.000 1.195 174 P CA 0.704 63.817 63.100 0.023 0.000 0.762 174 P CB 0.724 32.437 31.700 0.022 0.000 0.799 175 G N 2.210 111.019 108.800 0.014 0.000 2.143 175 G HA2 -0.282 3.697 3.960 0.032 0.000 0.248 175 G HA3 -0.282 3.697 3.960 0.032 0.000 0.248 175 G C 0.032 174.937 174.900 0.009 0.000 0.991 175 G CA -0.315 44.788 45.100 0.006 0.000 0.689 175 G HN 0.604 nan 8.290 nan 0.000 0.522 176 L N 0.229 121.469 121.223 0.029 0.000 2.640 176 L HA 0.334 4.693 4.340 0.032 0.000 0.280 176 L C 1.494 178.359 176.870 -0.008 0.000 1.229 176 L CA 1.905 56.781 54.840 0.060 0.000 0.919 176 L CB 0.515 42.604 42.059 0.050 0.000 1.168 176 L HN 0.313 nan 8.230 nan 0.000 0.496 177 K N 3.508 123.873 120.400 -0.058 0.000 2.240 177 K HA 0.105 4.444 4.320 0.032 0.000 0.202 177 K C -0.616 175.693 176.600 -0.485 0.000 1.053 177 K CA 0.279 56.358 56.287 -0.347 0.000 0.973 177 K CB 0.296 32.482 32.500 -0.524 0.000 0.924 177 K HN 0.565 nan 8.250 nan 0.000 0.477 178 Y N 1.585 121.992 120.300 0.179 0.000 2.361 178 Y HA 0.348 4.916 4.550 0.030 0.000 0.337 178 Y C -0.605 175.502 175.900 0.345 0.000 0.965 178 Y CA -1.191 57.024 58.100 0.191 0.000 1.091 178 Y CB 1.549 40.077 38.460 0.114 0.000 1.182 178 Y HN -0.216 nan 8.280 nan 0.000 0.450 179 K N 4.654 125.252 120.400 0.330 0.000 2.319 179 K HA 0.194 4.533 4.320 0.032 0.000 0.265 179 K C -2.420 174.337 176.600 0.262 0.000 1.000 179 K CA -1.557 54.843 56.287 0.188 0.000 0.943 179 K CB 0.136 32.674 32.500 0.063 0.000 0.950 179 K HN 0.329 nan 8.250 nan 0.000 0.485 180 P HA -0.060 nan 4.420 nan 0.000 0.268 180 P C -0.502 176.824 177.300 0.043 0.000 1.204 180 P CA 0.240 63.364 63.100 0.039 0.000 0.768 180 P CB 1.071 32.562 31.700 -0.349 0.000 0.842 181 A N 3.561 126.438 122.820 0.094 0.000 1.975 181 A HA 0.175 4.514 4.320 0.032 0.000 0.215 181 A C 0.803 178.388 177.584 0.002 0.000 1.170 181 A CA 1.152 53.216 52.037 0.046 0.000 0.656 181 A CB 0.033 19.077 19.000 0.073 0.000 0.821 181 A HN 0.440 nan 8.150 nan 0.000 0.449 182 V N 0.131 120.040 119.914 -0.007 0.000 2.971 182 V HA 0.378 4.517 4.120 0.032 0.000 0.309 182 V C -1.515 174.534 176.094 -0.075 0.000 1.130 182 V CA -0.980 61.302 62.300 -0.029 0.000 0.964 182 V CB 2.059 33.888 31.823 0.010 0.000 1.029 182 V HN 0.382 nan 8.190 nan 0.000 0.427 183 N N 2.846 121.500 118.700 -0.078 0.000 2.443 183 N HA 0.303 5.062 4.740 0.032 0.000 0.269 183 N C -0.782 174.708 175.510 -0.033 0.000 0.985 183 N CA -0.352 52.646 53.050 -0.087 0.000 0.921 183 N CB 1.841 40.280 38.487 -0.080 0.000 1.195 183 N HN 0.800 nan 8.380 nan 0.000 0.492 184 Q N 4.684 124.479 119.800 -0.008 0.000 2.331 184 Q HA 0.484 4.843 4.340 0.032 0.000 0.257 184 Q C -0.604 175.458 176.000 0.103 0.000 0.957 184 Q CA -0.529 55.316 55.803 0.070 0.000 0.923 184 Q CB 0.500 29.300 28.738 0.102 0.000 1.212 184 Q HN 0.736 nan 8.270 nan 0.000 0.443 185 I N -0.276 120.291 120.570 -0.006 0.000 2.969 185 I HA 0.543 4.732 4.170 0.032 0.000 0.307 185 I C -0.695 174.958 176.117 -0.773 0.000 1.149 185 I CA -1.241 59.912 61.300 -0.245 0.000 1.008 185 I CB 2.081 40.001 38.000 -0.133 0.000 1.232 185 I HN 0.523 nan 8.210 nan 0.000 0.435 186 E N 2.477 121.931 120.200 -1.244 0.000 2.376 186 E HA 0.293 4.662 4.350 0.032 0.000 0.266 186 E C -1.482 174.820 176.600 -0.497 0.000 1.009 186 E CA -0.141 55.626 56.400 -1.055 0.000 0.902 186 E CB 1.001 30.325 29.700 -0.627 0.000 0.972 186 E HN 0.735 nan 8.360 nan 0.000 0.439 187 C N 5.488 124.590 119.300 -0.330 0.000 2.989 187 C HA 0.584 5.063 4.460 0.032 0.000 0.397 187 C C -1.788 173.120 174.990 -0.137 0.000 1.022 187 C CA -0.366 58.475 59.018 -0.295 0.000 1.232 187 C CB 0.078 27.697 27.740 -0.200 0.000 1.638 187 C HN 1.061 nan 8.230 nan 0.000 0.534 188 H N 2.355 121.489 119.070 0.108 0.000 2.887 188 H HA 0.479 5.054 4.556 0.032 0.000 0.290 188 H C -2.981 172.513 175.328 0.276 0.000 1.429 188 H CA -1.191 54.975 56.048 0.197 0.000 1.137 188 H CB -0.074 29.772 29.762 0.139 0.000 1.824 188 H HN 0.083 nan 8.280 nan 0.000 0.520 189 P HA -0.114 nan 4.420 nan 0.000 0.223 189 P C 0.266 177.839 177.300 0.455 0.000 1.144 189 P CA 1.362 64.640 63.100 0.297 0.000 0.783 189 P CB -0.004 31.711 31.700 0.024 0.000 0.771 190 Y N -1.968 118.703 120.300 0.618 0.000 2.482 190 Y HA 0.350 4.919 4.550 0.031 0.000 0.270 190 Y C 1.017 177.154 175.900 0.395 0.000 1.152 190 Y CA -0.580 57.831 58.100 0.518 0.000 1.292 190 Y CB -0.168 38.650 38.460 0.597 0.000 1.070 190 Y HN -0.135 nan 8.280 nan 0.000 0.528 191 L N 0.440 121.805 121.223 0.236 0.000 2.457 191 L HA 0.272 4.631 4.340 0.032 0.000 0.259 191 L C 0.928 177.721 176.870 -0.129 0.000 1.377 191 L CA 0.077 54.884 54.840 -0.054 0.000 0.887 191 L CB 0.228 42.121 42.059 -0.276 0.000 1.085 191 L HN 0.071 nan 8.230 nan 0.000 0.509 192 T N -2.200 112.372 114.554 0.029 0.000 3.055 192 T HA 0.003 4.372 4.350 0.032 0.000 0.265 192 T C 0.723 175.407 174.700 -0.026 0.000 1.111 192 T CA 0.563 62.688 62.100 0.041 0.000 1.118 192 T CB -0.122 68.826 68.868 0.133 0.000 0.909 192 T HN 0.538 nan 8.240 nan 0.000 0.501 193 Q N 0.358 120.140 119.800 -0.029 0.000 2.494 193 Q HA -0.215 4.144 4.340 0.032 0.000 0.272 193 Q C 0.759 176.749 176.000 -0.016 0.000 1.145 193 Q CA 1.048 56.829 55.803 -0.037 0.000 0.943 193 Q CB -1.854 26.833 28.738 -0.085 0.000 1.338 193 Q HN 0.785 nan 8.270 nan 0.000 0.492 194 E N 0.603 120.806 120.200 0.005 0.000 2.085 194 E HA -0.195 4.174 4.350 0.032 0.000 0.194 194 E C 1.561 178.177 176.600 0.026 0.000 0.994 194 E CA 1.477 57.882 56.400 0.008 0.000 0.801 194 E CB -0.013 29.699 29.700 0.021 0.000 0.743 194 E HN 0.510 nan 8.360 nan 0.000 0.453 195 K N 0.650 121.078 120.400 0.047 0.000 2.001 195 K HA -0.134 4.205 4.320 0.032 0.000 0.208 195 K C 2.238 178.900 176.600 0.103 0.000 1.048 195 K CA 0.897 57.235 56.287 0.084 0.000 0.932 195 K CB -0.228 32.329 32.500 0.095 0.000 0.715 195 K HN -0.004 nan 8.250 nan 0.000 0.437 196 L N 1.639 122.911 121.223 0.082 0.000 2.093 196 L HA -0.067 4.293 4.340 0.032 0.000 0.208 196 L C 1.937 178.833 176.870 0.044 0.000 1.085 196 L CA 1.406 56.292 54.840 0.077 0.000 0.755 196 L CB -0.198 41.899 42.059 0.064 0.000 0.904 196 L HN 0.161 nan 8.230 nan 0.000 0.435 197 I N -0.857 119.716 120.570 0.005 0.000 2.179 197 I HA -0.302 3.887 4.170 0.032 0.000 0.242 197 I C 2.510 178.609 176.117 -0.030 0.000 1.088 197 I CA 1.395 62.676 61.300 -0.032 0.000 1.357 197 I CB -0.273 37.691 38.000 -0.060 0.000 1.051 197 I HN 0.371 nan 8.210 nan 0.000 0.409 198 Q N 0.496 120.294 119.800 -0.002 0.000 2.124 198 Q HA -0.272 4.087 4.340 0.032 0.000 0.202 198 Q C 2.100 178.094 176.000 -0.010 0.000 0.977 198 Q CA 1.862 57.662 55.803 -0.005 0.000 0.850 198 Q CB -0.610 28.142 28.738 0.023 0.000 0.901 198 Q HN 0.549 nan 8.270 nan 0.000 0.429 199 Y N -0.277 119.960 120.300 -0.105 0.000 2.097 199 Y HA -0.293 4.275 4.550 0.031 0.000 0.282 199 Y C 2.259 178.056 175.900 -0.171 0.000 1.152 199 Y CA 1.910 59.895 58.100 -0.191 0.000 1.136 199 Y CB -0.780 37.404 38.460 -0.461 0.000 0.975 199 Y HN 0.276 nan 8.280 nan 0.000 0.498 200 C N 0.602 119.772 119.300 -0.217 0.000 2.432 200 C HA -0.225 4.254 4.460 0.032 0.000 0.277 200 C C 2.641 177.484 174.990 -0.246 0.000 1.249 200 C CA 1.523 60.384 59.018 -0.263 0.000 1.725 200 C CB -1.233 26.441 27.740 -0.111 0.000 2.028 200 C HN 0.642 nan 8.230 nan 0.000 0.477 201 Q N 0.938 120.636 119.800 -0.170 0.000 2.124 201 Q HA -0.166 4.193 4.340 0.032 0.000 0.202 201 Q C 2.381 178.287 176.000 -0.156 0.000 0.977 201 Q CA 1.933 57.654 55.803 -0.137 0.000 0.850 201 Q CB -0.333 28.345 28.738 -0.100 0.000 0.901 201 Q HN 0.862 nan 8.270 nan 0.000 0.429 202 S N 0.444 116.031 115.700 -0.188 0.000 2.442 202 S HA -0.075 4.414 4.470 0.032 0.000 0.236 202 S C 1.522 175.992 174.600 -0.217 0.000 1.007 202 S CA 0.775 58.868 58.200 -0.178 0.000 0.965 202 S CB 0.072 63.174 63.200 -0.163 0.000 0.773 202 S HN 0.117 nan 8.310 nan 0.000 0.504 203 K N 0.722 120.936 120.400 -0.310 0.000 2.387 203 K HA 0.295 4.634 4.320 0.032 0.000 0.198 203 K C 1.301 177.791 176.600 -0.183 0.000 1.022 203 K CA 0.532 56.651 56.287 -0.279 0.000 1.128 203 K CB -0.167 32.075 32.500 -0.429 0.000 0.853 203 K HN 0.575 nan 8.250 nan 0.000 0.523 204 G N 1.942 110.652 108.800 -0.151 0.000 2.148 204 G HA2 -0.264 3.715 3.960 0.032 0.000 0.254 204 G HA3 -0.264 3.715 3.960 0.032 0.000 0.254 204 G C 0.129 174.970 174.900 -0.098 0.000 0.981 204 G CA -0.019 45.019 45.100 -0.105 0.000 0.670 204 G HN 0.314 nan 8.290 nan 0.000 0.528 205 I N 0.927 121.421 120.570 -0.126 0.000 2.342 205 I HA 0.342 4.531 4.170 0.032 0.000 0.291 205 I C 0.871 176.931 176.117 -0.094 0.000 1.010 205 I CA -0.898 60.337 61.300 -0.108 0.000 1.308 205 I CB 1.547 39.465 38.000 -0.138 0.000 1.400 205 I HN -0.125 nan 8.210 nan 0.000 0.488 206 V N 7.594 127.465 119.914 -0.071 0.000 2.583 206 V HA 0.149 4.288 4.120 0.032 0.000 0.287 206 V C 0.262 176.320 176.094 -0.061 0.000 1.051 206 V CA -0.437 61.822 62.300 -0.067 0.000 1.010 206 V CB 1.590 33.376 31.823 -0.062 0.000 0.988 206 V HN 0.371 nan 8.190 nan 0.000 0.478 207 V N 4.413 124.289 119.914 -0.064 0.000 2.439 207 V HA 0.350 4.489 4.120 0.032 0.000 0.282 207 V C 0.380 176.453 176.094 -0.036 0.000 1.039 207 V CA -0.304 61.964 62.300 -0.054 0.000 0.913 207 V CB 1.819 33.600 31.823 -0.069 0.000 0.983 207 V HN 0.963 nan 8.190 nan 0.000 0.460 208 T N 4.473 119.026 114.554 -0.003 0.000 2.767 208 T HA 0.585 4.954 4.350 0.032 0.000 0.284 208 T C 0.164 174.885 174.700 0.036 0.000 0.973 208 T CA -0.225 61.899 62.100 0.040 0.000 0.996 208 T CB 1.379 70.310 68.868 0.105 0.000 0.927 208 T HN 0.871 nan 8.240 nan 0.000 0.456 209 A N 3.963 126.797 122.820 0.024 0.000 2.302 209 A HA 0.594 4.933 4.320 0.032 0.000 0.295 209 A C -0.293 177.368 177.584 0.128 0.000 1.235 209 A CA -0.658 51.382 52.037 0.004 0.000 0.876 209 A CB -0.340 18.643 19.000 -0.028 0.000 1.133 209 A HN 0.820 nan 8.150 nan 0.000 0.533 210 Y N 1.026 121.380 120.300 0.091 0.000 2.458 210 Y HA 0.561 5.129 4.550 0.031 0.000 0.322 210 Y C 0.590 176.606 175.900 0.193 0.000 1.259 210 Y CA -1.367 56.819 58.100 0.142 0.000 1.302 210 Y CB 0.357 38.909 38.460 0.152 0.000 1.314 210 Y HN 0.757 nan 8.280 nan 0.000 0.509 211 S N 1.371 117.404 115.700 0.556 0.000 3.559 211 S HA -0.131 4.358 4.470 0.032 0.000 0.369 211 S C -1.761 173.038 174.600 0.331 0.000 0.987 211 S CA 0.669 59.129 58.200 0.433 0.000 1.187 211 S CB -1.331 62.189 63.200 0.534 0.000 0.914 211 S HN 0.854 nan 8.310 nan 0.000 0.480 212 P HA -0.002 nan 4.420 nan 0.000 0.226 212 P C 0.906 178.310 177.300 0.174 0.000 1.153 212 P CA 0.738 63.973 63.100 0.225 0.000 0.777 212 P CB -0.013 31.785 31.700 0.163 0.000 0.794 213 L N -1.679 119.617 121.223 0.120 0.000 2.628 213 L HA 0.376 4.735 4.340 0.032 0.000 0.229 213 L C 1.419 178.298 176.870 0.015 0.000 1.137 213 L CA 0.471 55.345 54.840 0.056 0.000 0.909 213 L CB -0.830 41.258 42.059 0.050 0.000 1.137 213 L HN 0.052 nan 8.230 nan 0.000 0.470 214 G N -0.095 108.703 108.800 -0.004 0.000 2.136 214 G HA2 -0.338 3.641 3.960 0.032 0.000 0.242 214 G HA3 -0.338 3.641 3.960 0.032 0.000 0.242 214 G C 0.525 175.475 174.900 0.083 0.000 0.989 214 G CA 0.348 45.432 45.100 -0.026 0.000 0.682 214 G HN 0.322 nan 8.290 nan 0.000 0.522 215 S N -0.247 115.498 115.700 0.075 0.000 3.447 215 S HA -0.157 4.332 4.470 0.032 0.000 0.371 215 S C 0.170 174.738 174.600 -0.053 0.000 0.951 215 S CA 1.131 59.340 58.200 0.014 0.000 1.269 215 S CB -0.294 62.958 63.200 0.086 0.000 0.919 215 S HN 0.679 nan 8.310 nan 0.000 0.516 216 P HA -0.090 nan 4.420 nan 0.000 0.221 216 P C 0.801 178.029 177.300 -0.120 0.000 1.145 216 P CA 1.484 64.561 63.100 -0.037 0.000 0.795 216 P CB -0.151 31.537 31.700 -0.021 0.000 0.775 217 D N -0.356 119.923 120.400 -0.202 0.000 2.328 217 D HA -0.046 4.613 4.640 0.032 0.000 0.221 217 D C 0.754 176.786 176.300 -0.448 0.000 1.072 217 D CA -0.261 53.571 54.000 -0.281 0.000 0.850 217 D CB -0.689 39.943 40.800 -0.281 0.000 0.922 217 D HN 0.249 nan 8.370 nan 0.000 0.516 218 R N 0.931 121.114 120.500 -0.528 0.000 2.640 218 R HA 0.093 4.452 4.340 0.032 0.000 0.270 218 R C -1.698 174.154 176.300 -0.746 0.000 1.024 218 R CA -0.760 54.830 56.100 -0.849 0.000 1.085 218 R CB -0.276 29.444 30.300 -0.967 0.000 0.963 218 R HN -0.134 nan 8.270 nan 0.000 0.426 219 P HA -0.098 nan 4.420 nan 0.000 0.223 219 P C 0.256 177.531 177.300 -0.042 0.000 1.151 219 P CA 1.011 63.968 63.100 -0.238 0.000 0.787 219 P CB -0.120 31.569 31.700 -0.019 0.000 0.788 220 W N -1.017 120.331 121.300 0.081 0.000 3.330 220 W HA 0.676 5.355 4.660 0.033 0.000 0.348 220 W C 0.093 176.670 176.519 0.097 0.000 1.205 220 W CA -0.901 56.494 57.345 0.083 0.000 1.841 220 W CB -1.199 28.318 29.460 0.095 0.000 1.084 220 W HN -0.151 nan 8.180 nan 0.000 0.665 221 A N 1.878 124.685 122.820 -0.022 0.000 2.531 221 A HA 0.487 4.826 4.320 0.032 0.000 0.236 221 A C 0.356 178.014 177.584 0.124 0.000 1.062 221 A CA 0.501 52.580 52.037 0.070 0.000 0.760 221 A CB -0.101 18.887 19.000 -0.020 0.000 0.995 221 A HN 0.440 nan 8.150 nan 0.000 0.501 222 K N 3.118 123.614 120.400 0.160 0.000 2.259 222 K HA 0.654 4.993 4.320 0.032 0.000 0.252 222 K C -2.152 174.496 176.600 0.081 0.000 0.936 222 K CA -1.561 54.797 56.287 0.119 0.000 0.810 222 K CB 0.465 33.050 32.500 0.142 0.000 1.143 222 K HN 0.467 nan 8.250 nan 0.000 0.427 223 P HA -0.289 nan 4.420 nan 0.000 0.218 223 P C 1.004 178.312 177.300 0.013 0.000 1.154 223 P CA 1.766 64.881 63.100 0.025 0.000 0.872 223 P CB 0.451 32.162 31.700 0.018 0.000 0.790 224 E N -1.084 119.127 120.200 0.018 0.000 2.481 224 E HA -0.043 4.326 4.350 0.032 0.000 0.195 224 E C -0.055 176.522 176.600 -0.038 0.000 1.047 224 E CA 0.424 56.819 56.400 -0.009 0.000 0.867 224 E CB -0.654 29.046 29.700 -0.000 0.000 0.858 224 E HN 0.224 nan 8.360 nan 0.000 0.513 225 D N 3.531 123.927 120.400 -0.006 0.000 2.400 225 D HA 0.143 4.802 4.640 0.032 0.000 0.238 225 D C -2.006 174.156 176.300 -0.231 0.000 1.157 225 D CA -1.206 52.761 54.000 -0.054 0.000 0.889 225 D CB 0.389 41.302 40.800 0.188 0.000 1.199 225 D HN 0.086 nan 8.370 nan 0.000 0.436 226 P HA 0.078 nan 4.420 nan 0.000 0.269 226 P C -0.684 176.446 177.300 -0.283 0.000 1.215 226 P CA -0.260 62.514 63.100 -0.544 0.000 0.780 226 P CB 0.582 31.651 31.700 -1.051 0.000 0.898 227 S N 1.711 117.384 115.700 -0.044 0.000 2.774 227 S HA 0.279 4.768 4.470 0.032 0.000 0.297 227 S C 1.008 175.644 174.600 0.061 0.000 1.143 227 S CA -0.680 57.537 58.200 0.029 0.000 1.090 227 S CB -0.249 62.947 63.200 -0.007 0.000 1.019 227 S HN 0.295 nan 8.310 nan 0.000 0.482 228 L N 4.322 125.538 121.223 -0.011 0.000 2.012 228 L HA -0.115 4.244 4.340 0.032 0.000 0.210 228 L C 2.114 178.936 176.870 -0.079 0.000 1.073 228 L CA 1.536 56.270 54.840 -0.178 0.000 0.748 228 L CB -0.360 41.531 42.059 -0.281 0.000 0.891 228 L HN 0.655 nan 8.230 nan 0.000 0.431 229 L N -0.764 120.435 121.223 -0.040 0.000 2.275 229 L HA -0.166 4.193 4.340 0.032 0.000 0.215 229 L C 1.839 178.696 176.870 -0.022 0.000 1.119 229 L CA 1.027 55.852 54.840 -0.025 0.000 0.790 229 L CB -0.230 41.821 42.059 -0.013 0.000 0.919 229 L HN 0.308 nan 8.230 nan 0.000 0.443 230 E N -1.294 118.893 120.200 -0.020 0.000 2.481 230 E HA -0.015 4.354 4.350 0.032 0.000 0.198 230 E C 0.049 176.632 176.600 -0.028 0.000 1.027 230 E CA -0.277 56.110 56.400 -0.022 0.000 0.900 230 E CB 0.318 30.005 29.700 -0.022 0.000 0.993 230 E HN 0.198 nan 8.360 nan 0.000 0.482 231 D N 2.146 122.529 120.400 -0.028 0.000 2.382 231 D HA -0.011 4.648 4.640 0.032 0.000 0.259 231 D C -1.436 174.828 176.300 -0.060 0.000 1.224 231 D CA -1.929 52.045 54.000 -0.044 0.000 0.894 231 D CB 1.270 42.049 40.800 -0.036 0.000 1.127 231 D HN -0.038 nan 8.370 nan 0.000 0.487 232 P HA -0.091 nan 4.420 nan 0.000 0.222 232 P C 1.059 178.333 177.300 -0.043 0.000 1.147 232 P CA 0.761 63.833 63.100 -0.046 0.000 0.790 232 P CB 0.397 32.071 31.700 -0.044 0.000 0.780 233 R N -0.390 120.062 120.500 -0.081 0.000 2.090 233 R HA 0.044 4.403 4.340 0.032 0.000 0.228 233 R C 2.498 178.820 176.300 0.036 0.000 1.110 233 R CA 1.048 57.123 56.100 -0.042 0.000 0.973 233 R CB -0.673 29.518 30.300 -0.181 0.000 0.869 233 R HN 0.249 nan 8.270 nan 0.000 0.440 234 I N 0.995 121.570 120.570 0.007 0.000 2.406 234 I HA -0.198 3.992 4.170 0.032 0.000 0.249 234 I C 1.879 178.012 176.117 0.027 0.000 1.122 234 I CA 1.177 62.504 61.300 0.046 0.000 1.431 234 I CB -0.237 37.767 38.000 0.007 0.000 1.087 234 I HN 0.080 nan 8.210 nan 0.000 0.424 235 K N 1.422 121.824 120.400 0.003 0.000 2.103 235 K HA -0.161 4.178 4.320 0.032 0.000 0.207 235 K C 2.277 178.885 176.600 0.013 0.000 1.048 235 K CA 1.595 57.883 56.287 0.002 0.000 0.930 235 K CB -0.319 32.174 32.500 -0.010 0.000 0.716 235 K HN 0.321 nan 8.250 nan 0.000 0.444 236 A N 1.502 124.333 122.820 0.018 0.000 1.898 236 A HA -0.122 4.217 4.320 0.032 0.000 0.216 236 A C 2.136 179.745 177.584 0.041 0.000 1.181 236 A CA 1.185 53.235 52.037 0.022 0.000 0.620 236 A CB -0.524 18.490 19.000 0.022 0.000 0.819 236 A HN 0.169 nan 8.150 nan 0.000 0.442 237 I N -0.244 120.370 120.570 0.074 0.000 2.226 237 I HA -0.274 3.915 4.170 0.032 0.000 0.245 237 I C 2.982 179.205 176.117 0.176 0.000 1.100 237 I CA 0.979 62.358 61.300 0.132 0.000 1.374 237 I CB -0.358 37.726 38.000 0.141 0.000 1.057 237 I HN 0.359 nan 8.210 nan 0.000 0.413 238 A N 0.895 123.775 122.820 0.099 0.000 1.883 238 A HA -0.226 4.113 4.320 0.032 0.000 0.217 238 A C 2.565 180.165 177.584 0.028 0.000 1.186 238 A CA 2.094 54.165 52.037 0.057 0.000 0.624 238 A CB -0.987 18.018 19.000 0.010 0.000 0.822 238 A HN 0.434 nan 8.150 nan 0.000 0.444 239 A N -0.316 122.510 122.820 0.010 0.000 1.908 239 A HA -0.210 4.129 4.320 0.032 0.000 0.218 239 A C 2.136 179.701 177.584 -0.032 0.000 1.181 239 A CA 2.148 54.176 52.037 -0.015 0.000 0.627 239 A CB -0.497 18.494 19.000 -0.015 0.000 0.818 239 A HN 0.592 nan 8.150 nan 0.000 0.445 240 K N -1.255 119.120 120.400 -0.042 0.000 2.147 240 K HA -0.189 4.150 4.320 0.032 0.000 0.205 240 K C 1.351 177.819 176.600 -0.220 0.000 1.049 240 K CA 1.535 57.742 56.287 -0.133 0.000 0.936 240 K CB -0.220 32.175 32.500 -0.175 0.000 0.722 240 K HN 0.663 nan 8.250 nan 0.000 0.446 241 H N -0.351 118.701 119.070 -0.031 0.000 2.539 241 H HA 0.057 4.632 4.556 0.032 0.000 0.269 241 H C -0.180 175.061 175.328 -0.146 0.000 0.980 241 H CA 0.364 56.376 56.048 -0.059 0.000 1.152 241 H CB 0.136 29.870 29.762 -0.046 0.000 1.407 241 H HN 0.177 nan 8.280 nan 0.000 0.564 242 N N 1.682 120.356 118.700 -0.043 0.000 2.727 242 N HA -0.137 4.622 4.740 0.032 0.000 0.249 242 N C -0.302 175.125 175.510 -0.139 0.000 1.048 242 N CA 0.883 53.889 53.050 -0.072 0.000 0.714 242 N CB -0.929 37.526 38.487 -0.053 0.000 0.959 242 N HN 0.381 nan 8.380 nan 0.000 0.544 243 K N -0.675 119.618 120.400 -0.179 0.000 2.395 243 K HA 0.598 4.937 4.320 0.032 0.000 0.245 243 K C 0.787 177.304 176.600 -0.138 0.000 1.017 243 K CA -0.305 55.824 56.287 -0.263 0.000 0.852 243 K CB 1.201 33.332 32.500 -0.615 0.000 1.311 243 K HN 0.409 nan 8.250 nan 0.000 0.452 244 T N -2.586 111.903 114.554 -0.109 0.000 2.849 244 T HA 0.067 4.436 4.350 0.032 0.000 0.284 244 T C 1.518 176.200 174.700 -0.031 0.000 1.004 244 T CA 0.124 62.194 62.100 -0.051 0.000 1.021 244 T CB 0.765 69.618 68.868 -0.026 0.000 1.013 244 T HN 0.671 nan 8.240 nan 0.000 0.527 245 T N -0.896 113.650 114.554 -0.012 0.000 2.821 245 T HA -0.052 4.317 4.350 0.032 0.000 0.267 245 T C 2.315 177.024 174.700 0.016 0.000 1.046 245 T CA 1.042 63.143 62.100 0.002 0.000 1.139 245 T CB -1.021 67.844 68.868 -0.005 0.000 0.871 245 T HN 0.841 nan 8.240 nan 0.000 0.454 246 A N 1.605 124.435 122.820 0.017 0.000 1.908 246 A HA -0.150 4.190 4.320 0.032 0.000 0.218 246 A C 2.474 180.091 177.584 0.055 0.000 1.181 246 A CA 1.839 53.898 52.037 0.036 0.000 0.627 246 A CB -0.935 18.088 19.000 0.037 0.000 0.818 246 A HN 0.685 nan 8.150 nan 0.000 0.445 247 Q N -0.636 119.191 119.800 0.046 0.000 2.084 247 Q HA -0.118 4.241 4.340 0.032 0.000 0.202 247 Q C 2.134 178.244 176.000 0.184 0.000 0.978 247 Q CA 1.636 57.487 55.803 0.080 0.000 0.844 247 Q CB -0.351 28.382 28.738 -0.008 0.000 0.898 247 Q HN 0.503 nan 8.270 nan 0.000 0.426 248 V N 0.986 120.988 119.914 0.147 0.000 2.343 248 V HA -0.252 3.887 4.120 0.032 0.000 0.247 248 V C 2.110 178.287 176.094 0.139 0.000 1.051 248 V CA 1.526 63.937 62.300 0.186 0.000 1.036 248 V CB -0.432 31.454 31.823 0.104 0.000 0.654 248 V HN 0.362 nan 8.190 nan 0.000 0.451 249 L N -0.903 120.382 121.223 0.103 0.000 2.201 249 L HA -0.129 4.230 4.340 0.032 0.000 0.212 249 L C 2.198 179.160 176.870 0.154 0.000 1.105 249 L CA 1.363 56.280 54.840 0.129 0.000 0.775 249 L CB -0.363 41.746 42.059 0.085 0.000 0.913 249 L HN 0.303 nan 8.230 nan 0.000 0.440 250 I N -0.912 119.717 120.570 0.098 0.000 2.400 250 I HA -0.174 4.016 4.170 0.032 0.000 0.248 250 I C 2.673 178.773 176.117 -0.028 0.000 1.109 250 I CA 0.505 61.828 61.300 0.037 0.000 1.425 250 I CB -0.092 37.916 38.000 0.012 0.000 1.094 250 I HN 0.117 nan 8.210 nan 0.000 0.425 251 R N 1.075 121.559 120.500 -0.026 0.000 2.115 251 R HA -0.194 4.165 4.340 0.032 0.000 0.230 251 R C 2.138 178.386 176.300 -0.087 0.000 1.111 251 R CA 1.352 57.348 56.100 -0.173 0.000 0.976 251 R CB -0.785 29.311 30.300 -0.340 0.000 0.870 251 R HN 0.256 nan 8.270 nan 0.000 0.445 252 F N 2.453 122.329 119.950 -0.122 0.000 2.043 252 F HA -0.106 4.440 4.527 0.032 0.000 0.297 252 F C -1.011 174.733 175.800 -0.094 0.000 1.121 252 F CA 1.401 59.344 58.000 -0.096 0.000 1.199 252 F CB -1.191 37.783 39.000 -0.043 0.000 0.968 252 F HN 0.090 nan 8.300 nan 0.000 0.478 253 P HA -0.177 nan 4.420 nan 0.000 0.219 253 P C 1.990 179.143 177.300 -0.245 0.000 1.150 253 P CA 1.943 64.823 63.100 -0.368 0.000 0.814 253 P CB -0.380 31.195 31.700 -0.208 0.000 0.787 254 M N -0.429 119.054 119.600 -0.194 0.000 2.108 254 M HA -0.185 4.314 4.480 0.032 0.000 0.261 254 M C 2.237 178.429 176.300 -0.180 0.000 1.066 254 M CA 1.896 57.082 55.300 -0.189 0.000 1.107 254 M CB -0.922 31.528 32.600 -0.250 0.000 1.356 254 M HN -0.028 nan 8.290 nan 0.000 0.406 255 Q N -0.281 119.406 119.800 -0.188 0.000 2.472 255 Q HA -0.023 4.336 4.340 0.032 0.000 0.208 255 Q C 1.236 177.147 176.000 -0.149 0.000 0.958 255 Q CA 0.489 56.199 55.803 -0.154 0.000 0.932 255 Q CB 0.086 28.745 28.738 -0.132 0.000 1.007 255 Q HN 0.508 nan 8.270 nan 0.000 0.508 256 R N 0.637 121.017 120.500 -0.200 0.000 2.334 256 R HA 0.096 4.455 4.340 0.032 0.000 0.220 256 R C -0.139 176.071 176.300 -0.150 0.000 0.917 256 R CA -0.081 55.903 56.100 -0.193 0.000 1.073 256 R CB 0.267 30.390 30.300 -0.294 0.000 1.056 256 R HN 0.178 nan 8.270 nan 0.000 0.506 257 N N 0.627 119.248 118.700 -0.131 0.000 2.776 257 N HA -0.164 4.595 4.740 0.032 0.000 0.249 257 N C -0.723 174.725 175.510 -0.104 0.000 1.111 257 N CA 0.919 53.907 53.050 -0.104 0.000 0.711 257 N CB -1.435 36.999 38.487 -0.087 0.000 1.065 257 N HN 0.256 nan 8.380 nan 0.000 0.556 258 L N -0.058 121.092 121.223 -0.121 0.000 2.352 258 L HA 0.580 4.939 4.340 0.032 0.000 0.269 258 L C 0.988 177.813 176.870 -0.075 0.000 1.034 258 L CA -1.056 53.722 54.840 -0.103 0.000 0.806 258 L CB 1.264 43.244 42.059 -0.132 0.000 1.244 258 L HN -0.259 nan 8.230 nan 0.000 0.447 259 V N 1.798 121.689 119.914 -0.038 0.000 2.686 259 V HA 0.412 4.551 4.120 0.032 0.000 0.295 259 V C -0.048 176.064 176.094 0.029 0.000 1.057 259 V CA -0.430 61.878 62.300 0.013 0.000 1.012 259 V CB 2.037 33.891 31.823 0.052 0.000 1.006 259 V HN 0.480 nan 8.190 nan 0.000 0.477 260 V N 5.880 125.820 119.914 0.044 0.000 2.888 260 V HA 0.618 4.757 4.120 0.032 0.000 0.309 260 V C -0.580 175.550 176.094 0.061 0.000 1.114 260 V CA -0.540 61.788 62.300 0.047 0.000 0.940 260 V CB 2.053 33.881 31.823 0.008 0.000 1.021 260 V HN 0.805 nan 8.190 nan 0.000 0.426 261 I N 4.193 124.817 120.570 0.090 0.000 2.956 261 I HA 0.540 4.730 4.170 0.032 0.000 0.311 261 I C -2.567 173.623 176.117 0.122 0.000 1.436 261 I CA -1.759 59.586 61.300 0.074 0.000 0.872 261 I CB 1.289 39.326 38.000 0.062 0.000 2.099 261 I HN 0.377 nan 8.210 nan 0.000 0.624 262 P HA -0.005 nan 4.420 nan 0.000 0.266 262 P C -0.611 176.753 177.300 0.106 0.000 1.195 262 P CA 0.133 63.311 63.100 0.129 0.000 0.768 262 P CB 1.160 32.942 31.700 0.136 0.000 0.838 263 K N 2.123 122.565 120.400 0.070 0.000 2.156 263 K HA 0.463 4.802 4.320 0.032 0.000 0.271 263 K C -0.900 175.697 176.600 -0.006 0.000 0.995 263 K CA -0.382 55.916 56.287 0.019 0.000 0.890 263 K CB 0.954 33.449 32.500 -0.008 0.000 1.073 263 K HN 0.487 nan 8.250 nan 0.000 0.454 264 S N 2.122 117.804 115.700 -0.031 0.000 2.550 264 S HA 0.347 4.837 4.470 0.032 0.000 0.270 264 S C -0.173 174.390 174.600 -0.062 0.000 1.145 264 S CA -0.521 57.655 58.200 -0.039 0.000 0.852 264 S CB 1.222 64.416 63.200 -0.010 0.000 1.119 264 S HN 0.420 nan 8.310 nan 0.000 0.465 265 V N 0.736 120.614 119.914 -0.059 0.000 3.427 265 V HA 0.451 4.590 4.120 0.032 0.000 0.305 265 V C 0.288 176.357 176.094 -0.043 0.000 1.412 265 V CA 0.022 62.288 62.300 -0.056 0.000 1.086 265 V CB 0.012 31.800 31.823 -0.057 0.000 0.964 265 V HN 0.692 nan 8.190 nan 0.000 0.439 266 T N 3.586 118.120 114.554 -0.033 0.000 2.738 266 T HA 0.373 4.742 4.350 0.032 0.000 0.298 266 T C -1.739 172.954 174.700 -0.010 0.000 0.962 266 T CA -0.696 61.392 62.100 -0.020 0.000 0.972 266 T CB 1.602 70.462 68.868 -0.013 0.000 0.928 266 T HN 0.200 nan 8.240 nan 0.000 0.474 267 P HA -0.125 nan 4.420 nan 0.000 0.216 267 P C 1.220 178.533 177.300 0.021 0.000 1.153 267 P CA 1.045 64.144 63.100 -0.001 0.000 0.858 267 P CB 0.279 31.976 31.700 -0.004 0.000 0.789 268 E N -0.840 119.373 120.200 0.022 0.000 2.106 268 E HA -0.127 4.242 4.350 0.032 0.000 0.192 268 E C 2.071 178.702 176.600 0.052 0.000 0.984 268 E CA 1.054 57.475 56.400 0.035 0.000 0.806 268 E CB -0.516 29.198 29.700 0.023 0.000 0.750 268 E HN 0.232 nan 8.360 nan 0.000 0.458 269 R N 0.009 120.536 120.500 0.045 0.000 2.093 269 R HA 0.073 4.432 4.340 0.032 0.000 0.224 269 R C 2.320 178.683 176.300 0.105 0.000 1.101 269 R CA 0.812 56.949 56.100 0.061 0.000 0.979 269 R CB -0.287 30.036 30.300 0.038 0.000 0.877 269 R HN 0.178 nan 8.270 nan 0.000 0.441 270 I N 0.841 121.463 120.570 0.087 0.000 2.151 270 I HA -0.331 3.858 4.170 0.032 0.000 0.243 270 I C 2.598 178.890 176.117 0.292 0.000 1.080 270 I CA 1.589 62.967 61.300 0.129 0.000 1.339 270 I CB -0.418 37.569 38.000 -0.021 0.000 1.039 270 I HN 0.207 nan 8.210 nan 0.000 0.409 271 A N 0.023 122.964 122.820 0.203 0.000 1.898 271 A HA -0.244 4.095 4.320 0.032 0.000 0.216 271 A C 2.345 180.068 177.584 0.231 0.000 1.181 271 A CA 1.670 53.843 52.037 0.226 0.000 0.620 271 A CB -0.664 18.416 19.000 0.134 0.000 0.819 271 A HN 0.490 nan 8.150 nan 0.000 0.442 272 E N 0.508 120.806 120.200 0.164 0.000 2.065 272 E HA -0.297 4.072 4.350 0.032 0.000 0.201 272 E C 1.506 178.196 176.600 0.150 0.000 1.016 272 E CA 1.932 58.407 56.400 0.126 0.000 0.818 272 E CB -0.345 29.406 29.700 0.084 0.000 0.749 272 E HN 0.539 nan 8.360 nan 0.000 0.453 273 N N -0.227 118.590 118.700 0.195 0.000 2.364 273 N HA -0.132 4.627 4.740 0.032 0.000 0.183 273 N C 1.394 177.012 175.510 0.180 0.000 1.022 273 N CA 0.659 53.825 53.050 0.193 0.000 0.883 273 N CB -0.482 38.155 38.487 0.250 0.000 0.965 273 N HN 0.201 nan 8.380 nan 0.000 0.438 274 F N 1.231 121.227 119.950 0.075 0.000 2.615 274 F HA 0.130 4.676 4.527 0.031 0.000 0.297 274 F C 0.556 176.416 175.800 0.100 0.000 1.124 274 F CA 0.420 58.402 58.000 -0.030 0.000 1.451 274 F CB 0.248 39.175 39.000 -0.122 0.000 1.103 274 F HN -0.195 nan 8.300 nan 0.000 0.569 275 K N 1.011 121.484 120.400 0.123 0.000 2.751 275 K HA 0.186 4.525 4.320 0.032 0.000 0.252 275 K C 0.353 176.997 176.600 0.074 0.000 1.277 275 K CA 0.068 56.422 56.287 0.112 0.000 1.226 275 K CB 0.169 32.744 32.500 0.124 0.000 1.658 275 K HN 0.175 nan 8.250 nan 0.000 0.303 276 V N -2.816 117.068 119.914 -0.051 0.000 3.252 276 V HA 0.224 4.363 4.120 0.032 0.000 0.320 276 V C 0.441 176.331 176.094 -0.340 0.000 1.459 276 V CA -0.213 62.029 62.300 -0.096 0.000 1.095 276 V CB -0.610 31.046 31.823 -0.278 0.000 0.997 276 V HN 0.289 nan 8.190 nan 0.000 0.469 277 F N 2.404 122.297 119.950 -0.094 0.000 2.695 277 F HA 0.353 4.899 4.527 0.031 0.000 0.303 277 F C 1.380 177.150 175.800 -0.050 0.000 1.091 277 F CA 0.284 58.207 58.000 -0.128 0.000 1.300 277 F CB 0.577 39.471 39.000 -0.177 0.000 1.071 277 F HN 0.410 nan 8.300 nan 0.000 0.578 278 D N -0.339 120.170 120.400 0.181 0.000 2.571 278 D HA 0.110 4.769 4.640 0.032 0.000 0.239 278 D C -0.196 176.253 176.300 0.247 0.000 1.267 278 D CA -0.131 53.972 54.000 0.173 0.000 0.823 278 D CB -0.629 40.266 40.800 0.159 0.000 1.056 278 D HN 0.159 nan 8.370 nan 0.000 0.494 279 F N -1.733 118.203 119.950 -0.023 0.000 2.662 279 F HA 0.826 5.372 4.527 0.032 0.000 0.312 279 F C -1.194 174.562 175.800 -0.074 0.000 1.113 279 F CA -1.208 56.775 58.000 -0.028 0.000 0.951 279 F CB 0.842 39.826 39.000 -0.027 0.000 1.344 279 F HN -0.121 nan 8.300 nan 0.000 0.462 280 E N 2.422 122.499 120.200 -0.205 0.000 2.224 280 E HA 0.655 5.024 4.350 0.032 0.000 0.265 280 E C -1.593 174.856 176.600 -0.252 0.000 0.878 280 E CA -0.941 55.277 56.400 -0.303 0.000 0.759 280 E CB 1.784 31.424 29.700 -0.102 0.000 1.164 280 E HN 0.898 nan 8.360 nan 0.000 0.414 281 L N 2.210 123.226 121.223 -0.345 0.000 2.380 281 L HA 0.379 4.738 4.340 0.032 0.000 0.273 281 L C 1.359 178.215 176.870 -0.023 0.000 1.138 281 L CA -0.583 54.148 54.840 -0.183 0.000 0.832 281 L CB 1.315 43.287 42.059 -0.145 0.000 1.124 281 L HN 0.796 nan 8.230 nan 0.000 0.454 282 S N 1.191 116.941 115.700 0.083 0.000 2.608 282 S HA 0.106 4.595 4.470 0.032 0.000 0.261 282 S C 1.124 175.744 174.600 0.035 0.000 1.314 282 S CA -0.460 57.779 58.200 0.065 0.000 0.992 282 S CB 1.299 64.553 63.200 0.090 0.000 0.935 282 S HN 0.608 nan 8.310 nan 0.000 0.564 283 S N 0.422 116.135 115.700 0.023 0.000 2.382 283 S HA -0.171 4.318 4.470 0.032 0.000 0.228 283 S C 1.921 176.532 174.600 0.018 0.000 1.027 283 S CA 1.335 59.545 58.200 0.016 0.000 0.991 283 S CB -0.591 62.615 63.200 0.009 0.000 0.823 283 S HN 0.824 nan 8.310 nan 0.000 0.469 284 Q N 1.038 120.851 119.800 0.021 0.000 2.084 284 Q HA -0.196 4.163 4.340 0.032 0.000 0.202 284 Q C 1.236 177.239 176.000 0.006 0.000 0.978 284 Q CA 1.563 57.374 55.803 0.013 0.000 0.844 284 Q CB -0.118 28.631 28.738 0.019 0.000 0.898 284 Q HN 0.393 nan 8.270 nan 0.000 0.426 285 D N -0.024 120.394 120.400 0.031 0.000 2.104 285 D HA -0.187 4.472 4.640 0.032 0.000 0.194 285 D C 1.944 178.224 176.300 -0.034 0.000 0.994 285 D CA 1.214 55.228 54.000 0.023 0.000 0.830 285 D CB -0.109 40.745 40.800 0.090 0.000 0.959 285 D HN 0.328 nan 8.370 nan 0.000 0.452 286 M N 0.451 120.061 119.600 0.017 0.000 2.086 286 M HA -0.101 4.398 4.480 0.032 0.000 0.261 286 M C 2.275 178.601 176.300 0.044 0.000 1.067 286 M CA 1.232 56.583 55.300 0.085 0.000 1.116 286 M CB -1.400 31.265 32.600 0.109 0.000 1.348 286 M HN -0.043 nan 8.290 nan 0.000 0.407 287 T N 0.495 115.049 114.554 0.001 0.000 2.788 287 T HA -0.101 4.268 4.350 0.032 0.000 0.268 287 T C 1.832 176.461 174.700 -0.117 0.000 1.044 287 T CA 1.860 63.944 62.100 -0.026 0.000 1.139 287 T CB -0.321 68.539 68.868 -0.014 0.000 0.867 287 T HN 0.414 nan 8.240 nan 0.000 0.454 288 T N 2.463 116.918 114.554 -0.164 0.000 2.708 288 T HA 0.022 4.391 4.350 0.032 0.000 0.266 288 T C 1.973 176.237 174.700 -0.727 0.000 1.037 288 T CA 0.917 62.826 62.100 -0.319 0.000 1.146 288 T CB -0.461 68.296 68.868 -0.184 0.000 0.865 288 T HN 0.251 nan 8.240 nan 0.000 0.435 289 L N 0.368 121.227 121.223 -0.607 0.000 2.083 289 L HA -0.028 4.331 4.340 0.032 0.000 0.209 289 L C 2.439 178.974 176.870 -0.559 0.000 1.083 289 L CA 1.001 55.347 54.840 -0.823 0.000 0.752 289 L CB -0.576 40.839 42.059 -1.073 0.000 0.899 289 L HN 0.245 nan 8.230 nan 0.000 0.433 290 L N -0.415 120.690 121.223 -0.198 0.000 2.131 290 L HA -0.195 4.164 4.340 0.032 0.000 0.210 290 L C 2.746 179.600 176.870 -0.027 0.000 1.092 290 L CA 1.402 56.273 54.840 0.051 0.000 0.759 290 L CB -0.555 41.570 42.059 0.111 0.000 0.903 290 L HN 0.407 nan 8.230 nan 0.000 0.435 291 S N -1.281 114.310 115.700 -0.181 0.000 2.507 291 S HA -0.151 4.338 4.470 0.032 0.000 0.235 291 S C 1.559 176.217 174.600 0.098 0.000 0.988 291 S CA 0.479 58.635 58.200 -0.073 0.000 0.944 291 S CB -0.436 62.705 63.200 -0.100 0.000 0.762 291 S HN 0.390 nan 8.310 nan 0.000 0.526 292 Y N 1.988 122.350 120.300 0.104 0.000 2.529 292 Y HA 0.376 4.945 4.550 0.031 0.000 0.290 292 Y C 0.940 176.994 175.900 0.256 0.000 1.177 292 Y CA -1.675 56.531 58.100 0.177 0.000 1.305 292 Y CB -1.610 36.980 38.460 0.217 0.000 1.047 292 Y HN 0.334 nan 8.280 nan 0.000 0.522 293 N N 1.594 120.488 118.700 0.324 0.000 2.357 293 N HA -0.075 4.684 4.740 0.032 0.000 0.257 293 N C 0.680 176.328 175.510 0.230 0.000 1.250 293 N CA 0.481 53.703 53.050 0.286 0.000 0.862 293 N CB 0.482 39.080 38.487 0.186 0.000 1.066 293 N HN -0.002 nan 8.380 nan 0.000 0.468 294 R N 2.151 122.799 120.500 0.248 0.000 2.566 294 R HA 0.175 4.534 4.340 0.032 0.000 0.388 294 R C -0.439 175.982 176.300 0.202 0.000 0.989 294 R CA -0.373 55.825 56.100 0.163 0.000 1.164 294 R CB -0.588 29.741 30.300 0.049 0.000 1.459 294 R HN 0.682 nan 8.270 nan 0.000 0.553 295 N N 0.569 119.396 118.700 0.211 0.000 2.727 295 N HA -0.225 4.534 4.740 0.032 0.000 0.249 295 N C -0.808 174.847 175.510 0.241 0.000 1.048 295 N CA 0.859 54.012 53.050 0.171 0.000 0.714 295 N CB -1.292 37.263 38.487 0.113 0.000 0.959 295 N HN 0.363 nan 8.380 nan 0.000 0.544 296 W N 1.736 123.125 121.300 0.148 0.000 2.308 296 W HA 0.362 5.042 4.660 0.034 0.000 0.311 296 W C 0.440 177.107 176.519 0.246 0.000 1.088 296 W CA -0.849 56.605 57.345 0.182 0.000 1.309 296 W CB 0.464 30.037 29.460 0.188 0.000 1.229 296 W HN 0.022 nan 8.180 nan 0.000 0.427 297 R N 5.724 126.033 120.500 -0.319 0.000 2.265 297 R HA 0.272 4.631 4.340 0.032 0.000 0.328 297 R C 0.853 176.876 176.300 -0.462 0.000 0.969 297 R CA -0.143 55.767 56.100 -0.317 0.000 0.832 297 R CB 1.285 31.435 30.300 -0.250 0.000 1.139 297 R HN 0.599 nan 8.270 nan 0.000 0.457 298 V N 1.523 121.209 119.914 -0.380 0.000 2.788 298 V HA 0.106 4.245 4.120 0.032 0.000 0.251 298 V C 0.566 176.898 176.094 0.398 0.000 1.068 298 V CA 0.491 62.727 62.300 -0.106 0.000 1.090 298 V CB 0.152 31.898 31.823 -0.128 0.000 0.710 298 V HN 0.613 nan 8.190 nan 0.000 0.467 299 C N 2.428 121.960 119.300 0.386 0.000 2.206 299 C HA 0.888 5.367 4.460 0.032 0.000 0.324 299 C C 0.480 175.749 174.990 0.465 0.000 1.120 299 C CA 0.183 59.554 59.018 0.589 0.000 1.546 299 C CB -1.297 26.924 27.740 0.802 0.000 2.023 299 C HN 0.892 nan 8.230 nan 0.000 0.448 300 A N 4.059 127.029 122.820 0.250 0.000 2.599 300 A HA 0.892 5.231 4.320 0.032 0.000 0.290 300 A C -1.947 175.618 177.584 -0.032 0.000 1.101 300 A CA -0.460 51.739 52.037 0.269 0.000 0.674 300 A CB 1.224 20.368 19.000 0.240 0.000 1.277 300 A HN 0.737 nan 8.150 nan 0.000 0.419 301 L N 1.025 122.284 121.223 0.061 0.000 2.661 301 L HA 0.428 4.787 4.340 0.032 0.000 0.263 301 L C 0.169 176.942 176.870 -0.163 0.000 0.956 301 L CA -0.451 54.297 54.840 -0.153 0.000 0.918 301 L CB 1.587 43.536 42.059 -0.183 0.000 1.280 301 L HN 0.843 nan 8.230 nan 0.000 0.416 302 L N 3.052 124.155 121.223 -0.199 0.000 2.042 302 L HA -0.118 4.241 4.340 0.032 0.000 0.210 302 L C 2.244 178.978 176.870 -0.226 0.000 1.076 302 L CA 2.528 57.246 54.840 -0.203 0.000 0.749 302 L CB -0.245 41.723 42.059 -0.151 0.000 0.893 302 L HN 0.911 nan 8.230 nan 0.000 0.432 303 S N -2.775 112.803 115.700 -0.202 0.000 2.469 303 S HA -0.177 4.312 4.470 0.032 0.000 0.238 303 S C 1.740 176.228 174.600 -0.186 0.000 0.998 303 S CA 1.069 59.161 58.200 -0.179 0.000 0.957 303 S CB -1.278 61.819 63.200 -0.172 0.000 0.764 303 S HN 0.536 nan 8.310 nan 0.000 0.514 304 C N 2.234 121.408 119.300 -0.210 0.000 2.906 304 C HA 0.288 4.767 4.460 0.032 0.000 0.274 304 C C 2.720 177.476 174.990 -0.390 0.000 1.257 304 C CA 0.189 59.112 59.018 -0.159 0.000 1.695 304 C CB -1.177 26.595 27.740 0.053 0.000 1.958 304 C HN 0.840 nan 8.230 nan 0.000 0.619 305 T N -2.038 112.111 114.554 -0.675 0.000 3.007 305 T HA -0.079 4.290 4.350 0.032 0.000 0.270 305 T C 1.459 175.935 174.700 -0.374 0.000 1.107 305 T CA 1.538 63.067 62.100 -0.951 0.000 1.118 305 T CB -0.259 68.213 68.868 -0.661 0.000 0.889 305 T HN 0.380 nan 8.240 nan 0.000 0.506 306 S N 0.081 115.661 115.700 -0.199 0.000 2.575 306 S HA 0.108 4.597 4.470 0.032 0.000 0.215 306 S C 0.578 175.169 174.600 -0.015 0.000 0.966 306 S CA -0.564 57.583 58.200 -0.088 0.000 0.911 306 S CB -0.411 62.736 63.200 -0.087 0.000 0.780 306 S HN 0.667 nan 8.310 nan 0.000 0.514 307 H N 3.411 122.447 119.070 -0.057 0.000 2.928 307 H HA 0.026 4.599 4.556 0.027 0.000 0.338 307 H C 1.404 176.750 175.328 0.030 0.000 1.047 307 H CA 0.772 56.824 56.048 0.007 0.000 1.435 307 H CB 0.716 30.521 29.762 0.071 0.000 1.428 307 H HN 0.274 nan 8.280 nan 0.000 0.590 308 K N 3.209 123.591 120.400 -0.031 0.000 2.160 308 K HA -0.156 4.183 4.320 0.032 0.000 0.206 308 K C 0.100 176.812 176.600 0.187 0.000 1.047 308 K CA 1.922 58.242 56.287 0.056 0.000 0.930 308 K CB 0.232 32.707 32.500 -0.042 0.000 0.720 308 K HN 0.438 nan 8.250 nan 0.000 0.450 309 D N -0.175 120.486 120.400 0.435 0.000 2.368 309 D HA 0.002 4.661 4.640 0.032 0.000 0.218 309 D C -0.558 175.750 176.300 0.014 0.000 1.112 309 D CA -0.288 53.796 54.000 0.140 0.000 0.834 309 D CB -0.186 40.650 40.800 0.060 0.000 0.953 309 D HN 0.180 nan 8.370 nan 0.000 0.505 310 Y N 3.451 123.744 120.300 -0.012 0.000 2.632 310 Y HA 0.029 4.596 4.550 0.028 0.000 0.329 310 Y C -1.196 174.590 175.900 -0.190 0.000 1.174 310 Y CA -1.056 56.966 58.100 -0.129 0.000 1.469 310 Y CB 1.023 39.449 38.460 -0.057 0.000 1.242 310 Y HN -0.074 nan 8.280 nan 0.000 0.540 311 P HA -0.011 nan 4.420 nan 0.000 0.235 311 P C -0.760 176.307 177.300 -0.389 0.000 1.177 311 P CA 0.768 63.483 63.100 -0.642 0.000 0.785 311 P CB 0.339 31.559 31.700 -0.800 0.000 0.885 312 F N -0.137 119.700 119.950 -0.188 0.000 2.507 312 F HA 0.697 5.247 4.527 0.038 0.000 0.327 312 F C 1.338 177.254 175.800 0.195 0.000 1.068 312 F CA -0.889 57.126 58.000 0.025 0.000 0.965 312 F CB 0.061 39.090 39.000 0.049 0.000 1.192 312 F HN 0.058 nan 8.300 nan 0.000 0.476 313 H N 0.000 119.280 119.070 0.349 0.000 2.539 313 H HA 0.000 4.575 4.556 0.032 0.000 0.296 313 H CA 0.000 nan 56.048 nan 0.000 1.023 313 H CB 0.000 nan 29.762 nan 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496