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 2ikg_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 0.000 176.338 176.300 0.064 0.000 1.140 0 M CA 0.000 55.316 55.300 0.027 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 1 A N 2.338 125.172 122.820 0.022 0.000 2.507 1 A HA 0.433 4.770 4.320 0.028 0.000 0.235 1 A C 0.956 178.561 177.584 0.034 0.000 1.070 1 A CA 0.444 52.484 52.037 0.004 0.000 0.768 1 A CB 0.034 19.027 19.000 -0.011 0.000 1.011 1 A HN 1.388 nan 8.150 nan 0.000 0.502 2 S N 1.056 116.736 115.700 -0.035 0.000 2.524 2 S HA 0.170 4.657 4.470 0.028 0.000 0.216 2 S C 0.720 175.325 174.600 0.008 0.000 0.987 2 S CA -0.003 58.169 58.200 -0.047 0.000 0.909 2 S CB 0.041 63.098 63.200 -0.237 0.000 0.781 2 S HN 0.702 nan 8.310 nan 0.000 0.521 3 R N -0.101 120.390 120.500 -0.014 0.000 2.795 3 R HA 0.658 5.015 4.340 0.028 0.000 0.275 3 R C -1.520 174.753 176.300 -0.045 0.000 0.981 3 R CA -0.730 55.348 56.100 -0.037 0.000 0.917 3 R CB 1.932 32.207 30.300 -0.042 0.000 1.202 3 R HN 0.281 nan 8.270 nan 0.000 0.469 4 I N 1.909 122.433 120.570 -0.076 0.000 2.530 4 I HA 0.296 4.483 4.170 0.028 0.000 0.297 4 I C -1.078 174.997 176.117 -0.069 0.000 1.011 4 I CA -1.280 59.979 61.300 -0.068 0.000 1.107 4 I CB 1.749 39.705 38.000 -0.075 0.000 1.285 4 I HN 0.438 nan 8.210 nan 0.000 0.436 5 L N 7.888 129.084 121.223 -0.045 0.000 2.290 5 L HA 0.436 4.793 4.340 0.028 0.000 0.284 5 L C -0.950 175.904 176.870 -0.027 0.000 1.078 5 L CA 0.167 54.989 54.840 -0.029 0.000 0.815 5 L CB 0.672 42.719 42.059 -0.019 0.000 1.162 5 L HN 0.487 nan 8.230 nan 0.000 0.435 6 L N 4.002 125.218 121.223 -0.012 0.000 2.439 6 L HA 0.352 4.709 4.340 0.028 0.000 0.259 6 L C 1.057 177.934 176.870 0.012 0.000 1.129 6 L CA -0.704 54.138 54.840 0.003 0.000 0.803 6 L CB 0.636 42.716 42.059 0.035 0.000 1.161 6 L HN 0.753 nan 8.230 nan 0.000 0.462 7 N N 0.457 119.167 118.700 0.017 0.000 2.515 7 N HA -0.143 4.614 4.740 0.028 0.000 0.191 7 N C 0.555 176.086 175.510 0.036 0.000 1.182 7 N CA 0.298 53.362 53.050 0.023 0.000 0.879 7 N CB -0.541 37.961 38.487 0.024 0.000 0.984 7 N HN 0.653 nan 8.380 nan 0.000 0.453 8 N N -0.788 117.930 118.700 0.030 0.000 2.230 8 N HA 0.140 4.897 4.740 0.028 0.000 0.202 8 N C 1.089 176.602 175.510 0.005 0.000 1.119 8 N CA 0.436 53.493 53.050 0.011 0.000 0.851 8 N CB -0.110 38.365 38.487 -0.020 0.000 0.990 8 N HN 0.268 nan 8.380 nan 0.000 0.497 9 G N -0.872 107.936 108.800 0.013 0.000 2.199 9 G HA2 -0.196 3.781 3.960 0.028 0.000 0.254 9 G HA3 -0.196 3.781 3.960 0.028 0.000 0.254 9 G C 0.233 175.143 174.900 0.016 0.000 0.982 9 G CA 0.242 45.347 45.100 0.009 0.000 0.632 9 G HN 0.830 nan 8.290 nan 0.000 0.529 10 A N -0.186 122.655 122.820 0.036 0.000 2.279 10 A HA 0.789 5.126 4.320 0.028 0.000 0.303 10 A C 0.253 177.884 177.584 0.078 0.000 1.108 10 A CA -0.102 51.977 52.037 0.071 0.000 0.830 10 A CB 0.718 19.788 19.000 0.116 0.000 1.106 10 A HN 0.357 nan 8.150 nan 0.000 0.493 11 K N 0.493 120.943 120.400 0.083 0.000 2.159 11 K HA 0.519 4.856 4.320 0.028 0.000 0.266 11 K C -0.807 175.765 176.600 -0.046 0.000 0.975 11 K CA -0.039 56.258 56.287 0.016 0.000 0.865 11 K CB 1.849 34.355 32.500 0.009 0.000 1.087 11 K HN 0.735 nan 8.250 nan 0.000 0.446 12 M N 4.347 123.781 119.600 -0.276 0.000 2.181 12 M HA 0.364 4.861 4.480 0.028 0.000 0.323 12 M C -2.563 173.472 176.300 -0.442 0.000 1.004 12 M CA -2.164 52.657 55.300 -0.800 0.000 0.941 12 M CB 1.685 33.706 32.600 -0.964 0.000 1.579 12 M HN 0.227 nan 8.290 nan 0.000 0.427 13 P HA 0.043 nan 4.420 nan 0.000 0.267 13 P C 0.458 177.793 177.300 0.060 0.000 1.205 13 P CA 0.087 63.168 63.100 -0.032 0.000 0.765 13 P CB 0.158 31.937 31.700 0.131 0.000 0.828 14 I N 0.552 121.173 120.570 0.086 0.000 3.291 14 I HA 0.109 4.296 4.170 0.028 0.000 0.279 14 I C 0.142 176.332 176.117 0.121 0.000 1.294 14 I CA 0.785 62.132 61.300 0.079 0.000 1.428 14 I CB -0.066 37.954 38.000 0.033 0.000 1.070 14 I HN 0.088 nan 8.210 nan 0.000 0.478 15 L N 2.172 123.512 121.223 0.195 0.000 2.333 15 L HA 0.867 5.224 4.340 0.028 0.000 0.280 15 L C -0.048 176.953 176.870 0.219 0.000 1.004 15 L CA -0.368 54.562 54.840 0.149 0.000 0.820 15 L CB 1.228 43.324 42.059 0.062 0.000 1.247 15 L HN 0.157 nan 8.230 nan 0.000 0.416 16 G N 3.618 112.440 108.800 0.036 0.000 2.658 16 G HA2 0.542 4.519 3.960 0.028 0.000 0.292 16 G HA3 0.542 4.519 3.960 0.028 0.000 0.292 16 G C -1.998 172.988 174.900 0.144 0.000 1.320 16 G CA -0.749 44.258 45.100 -0.155 0.000 0.933 16 G HN 0.584 nan 8.290 nan 0.000 0.476 17 L N 1.478 122.773 121.223 0.121 0.000 2.264 17 L HA 0.695 5.052 4.340 0.028 0.000 0.289 17 L C 0.844 177.720 176.870 0.010 0.000 1.044 17 L CA -0.191 54.651 54.840 0.005 0.000 0.807 17 L CB 0.784 42.689 42.059 -0.257 0.000 1.192 17 L HN 0.641 nan 8.230 nan 0.000 0.425 18 G N 2.013 110.841 108.800 0.046 0.000 2.539 18 G HA2 0.425 4.403 3.960 0.028 0.000 0.258 18 G HA3 0.425 4.403 3.960 0.028 0.000 0.258 18 G C 0.369 175.301 174.900 0.054 0.000 1.202 18 G CA 0.295 45.446 45.100 0.084 0.000 0.851 18 G HN 0.798 nan 8.290 nan 0.000 0.556 19 T N -3.107 111.501 114.554 0.090 0.000 3.192 19 T HA 0.061 4.428 4.350 0.028 0.000 0.295 19 T C -0.034 174.616 174.700 -0.083 0.000 0.947 19 T CA -0.513 61.620 62.100 0.056 0.000 0.916 19 T CB -0.157 68.807 68.868 0.160 0.000 1.169 19 T HN 0.461 nan 8.240 nan 0.000 0.540 20 W N 3.906 124.856 121.300 -0.583 0.000 2.368 20 W HA 0.472 5.151 4.660 0.032 0.000 0.316 20 W C 0.502 176.781 176.519 -0.400 0.000 1.375 20 W CA -0.495 56.266 57.345 -0.972 0.000 1.261 20 W CB 0.003 28.854 29.460 -1.015 0.000 1.298 20 W HN 0.432 nan 8.180 nan 0.000 0.539 21 K N 2.249 122.358 120.400 -0.484 0.000 3.548 21 K HA -0.175 4.162 4.320 0.028 0.000 0.296 21 K C 0.248 176.699 176.600 -0.249 0.000 1.324 21 K CA 0.964 56.964 56.287 -0.479 0.000 0.976 21 K CB -1.864 30.166 32.500 -0.784 0.000 1.294 21 K HN 0.369 nan 8.250 nan 0.000 0.464 22 S N 2.573 118.176 115.700 -0.162 0.000 2.465 22 S HA 0.189 4.676 4.470 0.028 0.000 0.280 22 S C -2.184 172.385 174.600 -0.051 0.000 1.232 22 S CA -0.763 57.381 58.200 -0.093 0.000 1.066 22 S CB 0.503 63.671 63.200 -0.054 0.000 0.929 22 S HN 0.001 nan 8.310 nan 0.000 0.494 23 P HA 0.090 nan 4.420 nan 0.000 0.268 23 P C -1.667 175.629 177.300 -0.007 0.000 1.205 23 P CA -1.281 61.802 63.100 -0.029 0.000 0.771 23 P CB 0.161 31.839 31.700 -0.036 0.000 0.858 24 P HA -0.148 nan 4.420 nan 0.000 0.219 24 P C 1.276 178.582 177.300 0.009 0.000 1.146 24 P CA 1.706 64.818 63.100 0.019 0.000 0.808 24 P CB -0.327 31.390 31.700 0.029 0.000 0.779 25 G N -0.682 108.119 108.800 0.001 0.000 2.920 25 G HA2 -0.114 3.863 3.960 0.028 0.000 0.208 25 G HA3 -0.114 3.863 3.960 0.028 0.000 0.208 25 G C 1.368 176.263 174.900 -0.008 0.000 1.159 25 G CA 0.172 45.271 45.100 -0.002 0.000 0.784 25 G HN 0.338 nan 8.290 nan 0.000 0.535 26 Q N -1.128 118.664 119.800 -0.013 0.000 2.280 26 Q HA 0.242 4.599 4.340 0.028 0.000 0.244 26 Q C 2.090 178.077 176.000 -0.022 0.000 0.847 26 Q CA -0.137 55.654 55.803 -0.021 0.000 0.945 26 Q CB 0.835 29.555 28.738 -0.030 0.000 1.115 26 Q HN 0.254 nan 8.270 nan 0.000 0.513 27 V N 0.334 120.238 119.914 -0.015 0.000 2.951 27 V HA -0.134 4.003 4.120 0.028 0.000 0.255 27 V C 1.727 177.813 176.094 -0.014 0.000 1.088 27 V CA 1.819 64.109 62.300 -0.016 0.000 1.109 27 V CB 0.031 31.856 31.823 0.002 0.000 0.724 27 V HN 0.362 nan 8.190 nan 0.000 0.471 28 T N 0.310 114.859 114.554 -0.008 0.000 2.708 28 T HA -0.215 4.152 4.350 0.028 0.000 0.266 28 T C 1.764 176.453 174.700 -0.019 0.000 1.037 28 T CA 2.032 64.127 62.100 -0.009 0.000 1.146 28 T CB -0.199 68.667 68.868 -0.004 0.000 0.865 28 T HN 0.595 nan 8.240 nan 0.000 0.435 29 E N 1.398 121.586 120.200 -0.020 0.000 2.110 29 E HA -0.039 4.328 4.350 0.028 0.000 0.193 29 E C 2.145 178.722 176.600 -0.039 0.000 0.988 29 E CA 1.282 57.667 56.400 -0.025 0.000 0.804 29 E CB -0.511 29.177 29.700 -0.021 0.000 0.745 29 E HN 0.443 nan 8.360 nan 0.000 0.458 30 A N -0.060 122.732 122.820 -0.047 0.000 1.902 30 A HA -0.119 4.218 4.320 0.028 0.000 0.217 30 A C 2.474 179.996 177.584 -0.103 0.000 1.181 30 A CA 1.609 53.602 52.037 -0.074 0.000 0.623 30 A CB -0.699 18.257 19.000 -0.073 0.000 0.818 30 A HN 0.204 nan 8.150 nan 0.000 0.443 31 V N 0.096 119.963 119.914 -0.079 0.000 2.427 31 V HA -0.235 3.902 4.120 0.028 0.000 0.248 31 V C 2.411 178.464 176.094 -0.068 0.000 1.051 31 V CA 2.191 64.442 62.300 -0.083 0.000 1.048 31 V CB -0.653 31.146 31.823 -0.041 0.000 0.666 31 V HN 0.525 nan 8.190 nan 0.000 0.456 32 K N -0.213 120.160 120.400 -0.046 0.000 2.032 32 K HA -0.157 4.180 4.320 0.028 0.000 0.209 32 K C 2.107 178.684 176.600 -0.039 0.000 1.048 32 K CA 1.533 57.800 56.287 -0.034 0.000 0.927 32 K CB -0.459 32.027 32.500 -0.024 0.000 0.712 32 K HN 0.311 nan 8.250 nan 0.000 0.441 33 V N 1.346 121.230 119.914 -0.049 0.000 2.343 33 V HA -0.276 3.861 4.120 0.028 0.000 0.247 33 V C 2.353 178.412 176.094 -0.058 0.000 1.051 33 V CA 2.044 64.318 62.300 -0.043 0.000 1.036 33 V CB -0.665 31.134 31.823 -0.039 0.000 0.654 33 V HN 0.387 nan 8.190 nan 0.000 0.451 34 A N -0.087 122.654 122.820 -0.132 0.000 1.883 34 A HA -0.210 4.127 4.320 0.028 0.000 0.217 34 A C 2.170 179.741 177.584 -0.022 0.000 1.186 34 A CA 2.129 54.038 52.037 -0.215 0.000 0.624 34 A CB -0.576 18.061 19.000 -0.606 0.000 0.822 34 A HN 0.514 nan 8.150 nan 0.000 0.444 35 I N -0.167 120.383 120.570 -0.033 0.000 2.226 35 I HA -0.233 3.954 4.170 0.028 0.000 0.245 35 I C 1.810 177.911 176.117 -0.026 0.000 1.100 35 I CA 1.404 62.701 61.300 -0.004 0.000 1.374 35 I CB -0.496 37.504 38.000 -0.000 0.000 1.057 35 I HN 0.244 nan 8.210 nan 0.000 0.413 36 D N 0.510 120.895 120.400 -0.026 0.000 2.149 36 D HA -0.146 4.511 4.640 0.028 0.000 0.198 36 D C 2.015 178.292 176.300 -0.039 0.000 0.990 36 D CA 1.653 55.639 54.000 -0.024 0.000 0.839 36 D CB -0.170 40.622 40.800 -0.015 0.000 0.948 36 D HN 0.379 nan 8.370 nan 0.000 0.460 37 V N -3.897 115.986 119.914 -0.050 0.000 3.596 37 V HA 0.581 4.718 4.120 0.028 0.000 0.289 37 V C 1.302 177.203 176.094 -0.323 0.000 1.336 37 V CA 0.720 62.970 62.300 -0.083 0.000 1.137 37 V CB 0.361 32.187 31.823 0.005 0.000 0.966 37 V HN 0.230 nan 8.190 nan 0.000 0.428 38 G N -1.164 107.409 108.800 -0.378 0.000 2.260 38 G HA2 -0.193 3.784 3.960 0.028 0.000 0.179 38 G HA3 -0.193 3.784 3.960 0.028 0.000 0.179 38 G C -0.252 174.250 174.900 -0.663 0.000 1.002 38 G CA -0.149 44.598 45.100 -0.588 0.000 0.677 38 G HN 0.480 nan 8.290 nan 0.000 0.486 39 Y N 1.079 120.980 120.300 -0.665 0.000 2.497 39 Y HA 0.553 5.119 4.550 0.028 0.000 0.334 39 Y C 1.707 177.593 175.900 -0.022 0.000 1.199 39 Y CA 0.114 58.083 58.100 -0.218 0.000 1.425 39 Y CB 0.686 39.097 38.460 -0.083 0.000 1.291 39 Y HN -0.010 nan 8.280 nan 0.000 0.562 40 R N 1.010 121.674 120.500 0.273 0.000 2.531 40 R HA 0.076 4.433 4.340 0.028 0.000 0.316 40 R C -0.703 175.804 176.300 0.344 0.000 0.955 40 R CA -0.072 56.171 56.100 0.239 0.000 1.120 40 R CB 0.085 30.497 30.300 0.187 0.000 1.361 40 R HN 0.788 nan 8.270 nan 0.000 0.534 41 H N 0.487 119.721 119.070 0.274 0.000 2.689 41 H HA 0.432 5.005 4.556 0.028 0.000 0.346 41 H C -1.032 174.455 175.328 0.265 0.000 1.037 41 H CA -0.685 55.537 56.048 0.291 0.000 1.234 41 H CB 1.365 31.276 29.762 0.249 0.000 1.572 41 H HN -0.194 nan 8.280 nan 0.000 0.524 42 I N 4.274 125.098 120.570 0.423 0.000 2.466 42 I HA 0.118 4.305 4.170 0.028 0.000 0.289 42 I C -0.470 175.820 176.117 0.288 0.000 1.026 42 I CA -0.593 60.842 61.300 0.224 0.000 1.078 42 I CB 1.408 39.495 38.000 0.144 0.000 1.249 42 I HN 0.727 nan 8.210 nan 0.000 0.429 43 D N 5.270 125.784 120.400 0.191 0.000 2.329 43 D HA 0.529 5.186 4.640 0.028 0.000 0.232 43 D C -0.786 175.664 176.300 0.249 0.000 1.088 43 D CA 0.111 54.254 54.000 0.237 0.000 0.835 43 D CB 0.942 41.867 40.800 0.207 0.000 1.078 43 D HN 0.525 nan 8.370 nan 0.000 0.495 44 C N 2.824 122.248 119.300 0.205 0.000 2.822 44 C HA 1.045 5.522 4.460 0.028 0.000 0.341 44 C C -0.339 174.609 174.990 -0.070 0.000 1.301 44 C CA -0.610 58.513 59.018 0.176 0.000 1.706 44 C CB 0.982 28.794 27.740 0.120 0.000 2.178 44 C HN 0.796 nan 8.230 nan 0.000 0.481 45 A N -0.841 121.797 122.820 -0.304 0.000 2.577 45 A HA 0.571 4.908 4.320 0.028 0.000 0.297 45 A C -0.061 177.355 177.584 -0.279 0.000 1.060 45 A CA -0.258 51.474 52.037 -0.509 0.000 0.697 45 A CB 0.178 18.527 19.000 -1.086 0.000 1.281 45 A HN 1.069 nan 8.150 nan 0.000 0.402 46 H N 1.538 120.511 119.070 -0.160 0.000 2.352 46 H HA -0.124 4.449 4.556 0.028 0.000 0.299 46 H C 1.597 176.792 175.328 -0.222 0.000 1.097 46 H CA 3.143 59.133 56.048 -0.097 0.000 1.311 46 H CB 0.306 30.051 29.762 -0.028 0.000 1.377 46 H HN 0.495 nan 8.280 nan 0.000 0.504 47 V N 0.227 119.824 119.914 -0.529 0.000 3.078 47 V HA -0.193 3.944 4.120 0.028 0.000 0.265 47 V C 1.152 177.091 176.094 -0.259 0.000 1.122 47 V CA 1.244 62.990 62.300 -0.924 0.000 1.141 47 V CB -0.809 30.152 31.823 -1.436 0.000 0.735 47 V HN 0.505 nan 8.190 nan 0.000 0.498 48 Y N 0.201 120.439 120.300 -0.103 0.000 2.561 48 Y HA 0.131 4.699 4.550 0.030 0.000 0.291 48 Y C 1.799 177.734 175.900 0.058 0.000 1.141 48 Y CA -0.197 57.946 58.100 0.073 0.000 1.303 48 Y CB -0.819 37.735 38.460 0.157 0.000 1.015 48 Y HN 0.452 nan 8.280 nan 0.000 0.547 49 Q N 0.060 119.929 119.800 0.115 0.000 2.481 49 Q HA -0.296 4.061 4.340 0.028 0.000 0.258 49 Q C 0.180 176.243 176.000 0.105 0.000 0.961 49 Q CA 1.048 56.903 55.803 0.086 0.000 1.121 49 Q CB -2.302 26.512 28.738 0.126 0.000 1.503 49 Q HN 0.889 nan 8.270 nan 0.000 0.544 50 N N -2.277 116.500 118.700 0.129 0.000 2.184 50 N HA 0.129 4.886 4.740 0.028 0.000 0.234 50 N C 0.598 176.171 175.510 0.104 0.000 1.282 50 N CA -0.379 52.737 53.050 0.111 0.000 0.877 50 N CB 0.489 39.045 38.487 0.116 0.000 1.184 50 N HN 0.114 nan 8.380 nan 0.000 0.510 51 E N 1.117 121.381 120.200 0.107 0.000 2.153 51 E HA -0.183 4.184 4.350 0.028 0.000 0.194 51 E C 1.198 177.839 176.600 0.067 0.000 0.988 51 E CA 0.850 57.306 56.400 0.092 0.000 0.811 51 E CB -0.036 29.724 29.700 0.100 0.000 0.746 51 E HN 0.359 nan 8.360 nan 0.000 0.466 52 N N 1.275 120.015 118.700 0.066 0.000 2.120 52 N HA -0.191 4.566 4.740 0.028 0.000 0.188 52 N C 1.435 176.967 175.510 0.036 0.000 1.024 52 N CA 1.446 54.524 53.050 0.047 0.000 0.852 52 N CB 0.083 38.599 38.487 0.049 0.000 1.003 52 N HN 0.062 nan 8.380 nan 0.000 0.424 53 E N -0.721 119.502 120.200 0.040 0.000 2.152 53 E HA -0.025 4.342 4.350 0.028 0.000 0.192 53 E C 2.036 178.651 176.600 0.025 0.000 0.983 53 E CA 0.552 56.969 56.400 0.029 0.000 0.818 53 E CB -0.118 29.599 29.700 0.030 0.000 0.758 53 E HN 0.114 nan 8.360 nan 0.000 0.467 54 V N 0.569 120.505 119.914 0.037 0.000 2.343 54 V HA -0.217 3.920 4.120 0.028 0.000 0.247 54 V C 2.257 178.361 176.094 0.018 0.000 1.051 54 V CA 2.040 64.359 62.300 0.031 0.000 1.036 54 V CB -1.063 30.793 31.823 0.054 0.000 0.654 54 V HN 0.450 nan 8.190 nan 0.000 0.451 55 G N -0.309 108.501 108.800 0.017 0.000 2.422 55 G HA2 -0.206 3.771 3.960 0.028 0.000 0.218 55 G HA3 -0.206 3.771 3.960 0.028 0.000 0.218 55 G C 1.674 176.573 174.900 -0.002 0.000 1.146 55 G CA 1.143 46.244 45.100 0.002 0.000 0.769 55 G HN 0.381 nan 8.290 nan 0.000 0.547 56 V N 1.501 121.417 119.914 0.004 0.000 2.392 56 V HA -0.198 3.939 4.120 0.028 0.000 0.249 56 V C 3.299 179.391 176.094 -0.003 0.000 1.059 56 V CA 2.120 64.421 62.300 0.000 0.000 1.051 56 V CB -0.814 31.012 31.823 0.004 0.000 0.658 56 V HN 0.495 nan 8.190 nan 0.000 0.455 57 A N -0.234 122.585 122.820 -0.003 0.000 1.898 57 A HA -0.135 4.202 4.320 0.028 0.000 0.216 57 A C 2.167 179.745 177.584 -0.008 0.000 1.181 57 A CA 1.777 53.809 52.037 -0.007 0.000 0.620 57 A CB -0.484 18.509 19.000 -0.010 0.000 0.819 57 A HN 0.499 nan 8.150 nan 0.000 0.442 58 I N -0.715 119.850 120.570 -0.008 0.000 2.179 58 I HA -0.286 3.901 4.170 0.028 0.000 0.242 58 I C 2.772 178.879 176.117 -0.017 0.000 1.088 58 I CA 1.830 63.123 61.300 -0.012 0.000 1.357 58 I CB -0.284 37.705 38.000 -0.019 0.000 1.051 58 I HN 0.410 nan 8.210 nan 0.000 0.409 59 Q N 1.333 121.123 119.800 -0.018 0.000 2.084 59 Q HA -0.276 4.081 4.340 0.028 0.000 0.202 59 Q C 2.011 178.004 176.000 -0.012 0.000 0.978 59 Q CA 2.046 57.839 55.803 -0.018 0.000 0.844 59 Q CB -0.260 28.468 28.738 -0.016 0.000 0.898 59 Q HN 0.511 nan 8.270 nan 0.000 0.426 60 E N -0.738 119.456 120.200 -0.009 0.000 2.110 60 E HA -0.196 4.171 4.350 0.028 0.000 0.193 60 E C 1.451 178.047 176.600 -0.007 0.000 0.988 60 E CA 1.060 57.456 56.400 -0.007 0.000 0.804 60 E CB 0.093 29.789 29.700 -0.006 0.000 0.745 60 E HN 0.141 nan 8.360 nan 0.000 0.458 61 K N 0.262 120.658 120.400 -0.007 0.000 2.167 61 K HA -0.030 4.307 4.320 0.028 0.000 0.203 61 K C 2.235 178.832 176.600 -0.004 0.000 1.052 61 K CA 0.469 56.753 56.287 -0.005 0.000 0.956 61 K CB -0.115 32.382 32.500 -0.004 0.000 0.735 61 K HN 0.281 nan 8.250 nan 0.000 0.451 62 L N 0.540 121.759 121.223 -0.007 0.000 2.046 62 L HA -0.108 4.249 4.340 0.028 0.000 0.208 62 L C 2.801 179.668 176.870 -0.005 0.000 1.077 62 L CA 1.235 56.071 54.840 -0.006 0.000 0.747 62 L CB -0.395 41.656 42.059 -0.013 0.000 0.896 62 L HN 0.152 nan 8.230 nan 0.000 0.432 63 R N 0.609 121.105 120.500 -0.006 0.000 2.092 63 R HA -0.155 4.202 4.340 0.028 0.000 0.231 63 R C 1.899 178.198 176.300 -0.003 0.000 1.119 63 R CA 1.352 57.449 56.100 -0.004 0.000 0.970 63 R CB -0.049 30.248 30.300 -0.005 0.000 0.864 63 R HN 0.403 nan 8.270 nan 0.000 0.440 64 E N 0.439 120.637 120.200 -0.003 0.000 2.418 64 E HA -0.124 4.243 4.350 0.028 0.000 0.197 64 E C -0.136 176.463 176.600 -0.001 0.000 1.026 64 E CA 0.295 56.694 56.400 -0.002 0.000 0.862 64 E CB 0.216 29.915 29.700 -0.003 0.000 0.799 64 E HN 0.332 nan 8.360 nan 0.000 0.518 65 Q N -1.171 118.629 119.800 -0.000 0.000 2.494 65 Q HA -0.202 4.155 4.340 0.028 0.000 0.272 65 Q C 0.849 176.850 176.000 0.002 0.000 1.145 65 Q CA 0.196 56.000 55.803 0.002 0.000 0.943 65 Q CB -1.831 26.909 28.738 0.002 0.000 1.338 65 Q HN 0.180 nan 8.270 nan 0.000 0.492 66 V N -1.135 118.779 119.914 0.001 0.000 2.548 66 V HA -0.063 4.074 4.120 0.028 0.000 0.249 66 V C 1.007 177.104 176.094 0.004 0.000 1.055 66 V CA 1.644 63.944 62.300 0.001 0.000 1.065 66 V CB 0.298 32.120 31.823 -0.002 0.000 0.681 66 V HN 0.416 nan 8.190 nan 0.000 0.462 67 V N -3.610 116.308 119.914 0.007 0.000 3.178 67 V HA 0.552 4.689 4.120 0.028 0.000 0.302 67 V C -0.988 175.114 176.094 0.014 0.000 1.262 67 V CA -1.464 60.843 62.300 0.013 0.000 1.030 67 V CB 2.119 33.954 31.823 0.019 0.000 1.074 67 V HN 0.076 nan 8.190 nan 0.000 0.438 68 K N 0.754 121.166 120.400 0.020 0.000 2.098 68 K HA 0.501 4.838 4.320 0.028 0.000 0.258 68 K C 0.711 177.328 176.600 0.028 0.000 0.973 68 K CA -0.866 55.434 56.287 0.022 0.000 0.898 68 K CB 1.895 34.411 32.500 0.026 0.000 1.057 68 K HN 0.767 nan 8.250 nan 0.000 0.447 69 R N 2.016 122.531 120.500 0.026 0.000 2.105 69 R HA -0.200 4.157 4.340 0.028 0.000 0.239 69 R C 1.690 178.030 176.300 0.066 0.000 1.135 69 R CA 1.953 58.066 56.100 0.021 0.000 0.967 69 R CB -0.269 30.041 30.300 0.018 0.000 0.861 69 R HN 0.724 nan 8.270 nan 0.000 0.442 70 E N 0.533 120.786 120.200 0.089 0.000 2.265 70 E HA -0.177 4.190 4.350 0.028 0.000 0.196 70 E C 1.129 177.786 176.600 0.097 0.000 0.996 70 E CA 1.688 58.152 56.400 0.106 0.000 0.832 70 E CB -0.014 29.728 29.700 0.070 0.000 0.756 70 E HN 0.618 nan 8.360 nan 0.000 0.491 71 E N -0.490 119.758 120.200 0.079 0.000 2.435 71 E HA 0.089 4.456 4.350 0.028 0.000 0.195 71 E C -0.003 176.664 176.600 0.112 0.000 1.029 71 E CA -0.082 56.368 56.400 0.084 0.000 0.865 71 E CB 0.245 29.981 29.700 0.059 0.000 0.833 71 E HN 0.276 nan 8.360 nan 0.000 0.510 72 L N 0.615 121.899 121.223 0.101 0.000 2.357 72 L HA 0.343 4.700 4.340 0.028 0.000 0.273 72 L C -0.559 176.401 176.870 0.149 0.000 1.080 72 L CA -0.697 54.215 54.840 0.119 0.000 0.803 72 L CB 0.845 42.935 42.059 0.052 0.000 1.174 72 L HN -0.043 nan 8.230 nan 0.000 0.443 73 F N 3.977 123.964 119.950 0.061 0.000 2.532 73 F HA 0.473 5.016 4.527 0.028 0.000 0.365 73 F C -0.666 175.164 175.800 0.051 0.000 1.112 73 F CA -0.635 57.379 58.000 0.024 0.000 1.082 73 F CB 0.662 39.637 39.000 -0.042 0.000 1.319 73 F HN 0.083 nan 8.300 nan 0.000 0.457 74 I N 6.630 127.121 120.570 -0.131 0.000 2.354 74 I HA 0.407 4.594 4.170 0.028 0.000 0.292 74 I C -0.459 175.630 176.117 -0.046 0.000 0.989 74 I CA -0.965 60.329 61.300 -0.009 0.000 1.188 74 I CB 1.249 39.201 38.000 -0.080 0.000 1.342 74 I HN 0.106 nan 8.210 nan 0.000 0.457 75 V N 5.236 125.228 119.914 0.131 0.000 2.513 75 V HA 0.674 4.811 4.120 0.028 0.000 0.299 75 V C 0.173 176.345 176.094 0.131 0.000 1.035 75 V CA -0.330 62.059 62.300 0.147 0.000 0.889 75 V CB 1.878 33.867 31.823 0.276 0.000 0.988 75 V HN 0.903 nan 8.190 nan 0.000 0.440 76 S N 3.552 119.341 115.700 0.148 0.000 2.806 76 S HA 0.776 5.263 4.470 0.028 0.000 0.306 76 S C -1.526 173.134 174.600 0.100 0.000 1.167 76 S CA -0.829 57.455 58.200 0.140 0.000 0.847 76 S CB 2.067 65.375 63.200 0.180 0.000 1.216 76 S HN 0.720 nan 8.310 nan 0.000 0.532 77 K N 1.180 121.561 120.400 -0.031 0.000 2.501 77 K HA 0.437 4.774 4.320 0.028 0.000 0.252 77 K C -1.678 174.812 176.600 -0.183 0.000 0.934 77 K CA -0.771 55.342 56.287 -0.290 0.000 0.797 77 K CB 1.955 34.198 32.500 -0.429 0.000 1.270 77 K HN 0.437 nan 8.250 nan 0.000 0.431 78 L N 3.669 124.619 121.223 -0.455 0.000 2.369 78 L HA 0.191 4.548 4.340 0.028 0.000 0.279 78 L C -0.244 176.760 176.870 0.223 0.000 1.108 78 L CA 0.036 54.795 54.840 -0.134 0.000 0.852 78 L CB 0.155 42.046 42.059 -0.281 0.000 1.169 78 L HN 0.656 nan 8.230 nan 0.000 0.452 79 W N 5.953 127.379 121.300 0.210 0.000 2.161 79 W HA 0.085 4.769 4.660 0.040 0.000 0.344 79 W C 0.872 177.459 176.519 0.113 0.000 1.262 79 W CA -0.900 56.541 57.345 0.159 0.000 1.270 79 W CB 1.270 30.803 29.460 0.121 0.000 1.126 79 W HN 0.678 nan 8.180 nan 0.000 0.598 80 C N 1.581 119.876 119.300 -1.675 0.000 2.403 80 C HA -0.228 4.249 4.460 0.028 0.000 0.279 80 C C 2.501 176.867 174.990 -1.039 0.000 1.269 80 C CA 2.011 60.016 59.018 -1.689 0.000 1.774 80 C CB -1.804 24.158 27.740 -2.963 0.000 1.993 80 C HN 0.747 nan 8.230 nan 0.000 0.496 81 T N -3.424 110.715 114.554 -0.691 0.000 3.194 81 T HA 0.042 4.409 4.350 0.028 0.000 0.251 81 T C 0.406 174.861 174.700 -0.408 0.000 1.132 81 T CA 0.577 62.444 62.100 -0.388 0.000 1.028 81 T CB -0.536 68.193 68.868 -0.231 0.000 0.976 81 T HN 0.628 nan 8.240 nan 0.000 0.535 82 Y N -0.356 119.974 120.300 0.051 0.000 2.716 82 Y HA 0.422 4.988 4.550 0.026 0.000 0.260 82 Y C 1.578 177.574 175.900 0.161 0.000 1.141 82 Y CA -1.361 56.810 58.100 0.119 0.000 1.168 82 Y CB -0.402 38.140 38.460 0.137 0.000 1.189 82 Y HN 0.411 nan 8.280 nan 0.000 0.549 83 H N -0.493 118.600 119.070 0.039 0.000 2.529 83 H HA 0.011 4.576 4.556 0.015 0.000 0.277 83 H C 0.239 175.599 175.328 0.054 0.000 0.999 83 H CA 0.033 56.100 56.048 0.032 0.000 1.256 83 H CB 0.520 30.269 29.762 -0.022 0.000 1.402 83 H HN 0.295 nan 8.280 nan 0.000 0.566 84 E N 1.402 121.708 120.200 0.177 0.000 2.452 84 E HA -0.062 4.305 4.350 0.028 0.000 0.261 84 E C 1.118 177.780 176.600 0.102 0.000 0.987 84 E CA 0.015 56.486 56.400 0.119 0.000 0.926 84 E CB 0.681 30.440 29.700 0.098 0.000 0.934 84 E HN 0.151 nan 8.360 nan 0.000 0.452 85 K N 2.148 122.592 120.400 0.074 0.000 2.074 85 K HA -0.167 4.170 4.320 0.028 0.000 0.209 85 K C 1.779 178.411 176.600 0.053 0.000 1.048 85 K CA 1.530 57.849 56.287 0.054 0.000 0.926 85 K CB -0.277 32.246 32.500 0.040 0.000 0.713 85 K HN 0.700 nan 8.250 nan 0.000 0.444 86 G N 0.478 109.313 108.800 0.059 0.000 2.679 86 G HA2 -0.087 3.890 3.960 0.028 0.000 0.212 86 G HA3 -0.087 3.890 3.960 0.028 0.000 0.212 86 G C 1.302 176.245 174.900 0.072 0.000 1.137 86 G CA 0.122 45.254 45.100 0.054 0.000 0.787 86 G HN 0.144 nan 8.290 nan 0.000 0.534 87 L N -0.267 121.018 121.223 0.104 0.000 2.609 87 L HA 0.151 4.508 4.340 0.028 0.000 0.230 87 L C 2.477 179.419 176.870 0.121 0.000 1.087 87 L CA -0.115 54.816 54.840 0.150 0.000 0.874 87 L CB 0.341 42.554 42.059 0.257 0.000 1.114 87 L HN 0.007 nan 8.230 nan 0.000 0.488 88 V N 0.631 120.603 119.914 0.096 0.000 2.295 88 V HA -0.305 3.832 4.120 0.028 0.000 0.246 88 V C 2.554 178.663 176.094 0.024 0.000 1.049 88 V CA 1.959 64.305 62.300 0.077 0.000 1.024 88 V CB -0.426 31.434 31.823 0.061 0.000 0.648 88 V HN 0.425 nan 8.190 nan 0.000 0.447 89 K N 0.205 120.604 120.400 -0.002 0.000 2.057 89 K HA -0.134 4.203 4.320 0.028 0.000 0.207 89 K C 2.190 178.746 176.600 -0.073 0.000 1.049 89 K CA 1.569 57.830 56.287 -0.044 0.000 0.931 89 K CB -0.604 31.873 32.500 -0.038 0.000 0.714 89 K HN 0.484 nan 8.250 nan 0.000 0.440 90 G N 0.544 109.312 108.800 -0.054 0.000 2.440 90 G HA2 -0.287 3.690 3.960 0.028 0.000 0.218 90 G HA3 -0.287 3.690 3.960 0.028 0.000 0.218 90 G C 1.567 176.367 174.900 -0.166 0.000 1.154 90 G CA 1.020 46.073 45.100 -0.078 0.000 0.767 90 G HN 0.448 nan 8.290 nan 0.000 0.552 91 A N -0.126 122.555 122.820 -0.232 0.000 1.902 91 A HA -0.137 4.200 4.320 0.028 0.000 0.217 91 A C 2.607 180.031 177.584 -0.266 0.000 1.181 91 A CA 1.885 53.655 52.037 -0.445 0.000 0.623 91 A CB -1.250 17.418 19.000 -0.554 0.000 0.818 91 A HN 0.527 nan 8.150 nan 0.000 0.443 92 C N -0.591 118.598 119.300 -0.184 0.000 2.429 92 C HA -0.129 4.348 4.460 0.028 0.000 0.277 92 C C 2.794 177.603 174.990 -0.302 0.000 1.262 92 C CA 1.595 60.386 59.018 -0.379 0.000 1.733 92 C CB -1.441 26.004 27.740 -0.491 0.000 2.010 92 C HN 0.683 nan 8.230 nan 0.000 0.483 93 Q N 0.068 119.743 119.800 -0.209 0.000 2.167 93 Q HA -0.191 4.166 4.340 0.028 0.000 0.202 93 Q C 2.177 178.097 176.000 -0.133 0.000 0.970 93 Q CA 1.600 57.310 55.803 -0.154 0.000 0.855 93 Q CB -0.157 28.515 28.738 -0.111 0.000 0.911 93 Q HN 0.588 nan 8.270 nan 0.000 0.438 94 K N 0.498 120.806 120.400 -0.153 0.000 2.057 94 K HA -0.094 4.243 4.320 0.028 0.000 0.206 94 K C 1.936 178.484 176.600 -0.087 0.000 1.050 94 K CA 1.759 57.974 56.287 -0.120 0.000 0.935 94 K CB -0.513 31.880 32.500 -0.179 0.000 0.715 94 K HN -0.014 nan 8.250 nan 0.000 0.439 95 T N 1.334 115.816 114.554 -0.120 0.000 2.684 95 T HA -0.108 4.259 4.350 0.028 0.000 0.267 95 T C 1.660 176.312 174.700 -0.080 0.000 1.036 95 T CA 1.673 63.738 62.100 -0.058 0.000 1.148 95 T CB -0.240 68.595 68.868 -0.055 0.000 0.863 95 T HN 0.144 nan 8.240 nan 0.000 0.436 96 L N 0.590 121.733 121.223 -0.133 0.000 2.046 96 L HA -0.111 4.246 4.340 0.028 0.000 0.208 96 L C 2.858 179.679 176.870 -0.081 0.000 1.077 96 L CA 1.059 55.824 54.840 -0.125 0.000 0.747 96 L CB -0.492 41.481 42.059 -0.143 0.000 0.896 96 L HN 0.234 nan 8.230 nan 0.000 0.432 97 S N -0.530 115.131 115.700 -0.064 0.000 2.368 97 S HA -0.166 4.321 4.470 0.028 0.000 0.224 97 S C 1.515 176.104 174.600 -0.018 0.000 1.029 97 S CA 1.245 59.422 58.200 -0.038 0.000 0.988 97 S CB -0.234 62.949 63.200 -0.029 0.000 0.838 97 S HN 0.425 nan 8.310 nan 0.000 0.462 98 D N 1.525 121.923 120.400 -0.003 0.000 2.117 98 D HA 0.005 4.662 4.640 0.028 0.000 0.198 98 D C 1.649 177.954 176.300 0.008 0.000 0.982 98 D CA 0.774 54.787 54.000 0.021 0.000 0.828 98 D CB -0.277 40.559 40.800 0.060 0.000 0.967 98 D HN 0.303 nan 8.370 nan 0.000 0.464 99 L N -0.094 121.123 121.223 -0.010 0.000 2.552 99 L HA 0.034 4.391 4.340 0.028 0.000 0.227 99 L C 0.327 177.172 176.870 -0.041 0.000 1.146 99 L CA 0.214 55.040 54.840 -0.022 0.000 0.858 99 L CB -0.244 41.792 42.059 -0.038 0.000 0.969 99 L HN -0.017 nan 8.230 nan 0.000 0.451 100 K N 0.639 121.014 120.400 -0.043 0.000 3.150 100 K HA -0.172 4.165 4.320 0.028 0.000 0.267 100 K C -0.665 175.891 176.600 -0.072 0.000 1.028 100 K CA 0.386 56.645 56.287 -0.046 0.000 0.753 100 K CB -1.636 30.846 32.500 -0.031 0.000 1.288 100 K HN 0.262 nan 8.250 nan 0.000 0.473 101 L N -0.188 120.975 121.223 -0.100 0.000 2.319 101 L HA 0.333 4.690 4.340 0.028 0.000 0.267 101 L C 1.100 177.895 176.870 -0.125 0.000 1.011 101 L CA -0.758 53.991 54.840 -0.152 0.000 0.818 101 L CB 1.403 43.323 42.059 -0.233 0.000 1.316 101 L HN 0.157 nan 8.230 nan 0.000 0.432 102 D N -1.322 119.007 120.400 -0.118 0.000 2.379 102 D HA 0.069 4.726 4.640 0.028 0.000 0.208 102 D C -0.432 175.896 176.300 0.047 0.000 1.065 102 D CA 0.255 54.239 54.000 -0.025 0.000 0.848 102 D CB 0.134 40.956 40.800 0.036 0.000 0.949 102 D HN 0.388 nan 8.370 nan 0.000 0.509 103 Y N -1.760 118.471 120.300 -0.115 0.000 2.609 103 Y HA 0.577 5.144 4.550 0.027 0.000 0.336 103 Y C -1.698 174.105 175.900 -0.162 0.000 1.129 103 Y CA -1.678 56.335 58.100 -0.146 0.000 1.040 103 Y CB 0.936 39.313 38.460 -0.139 0.000 1.310 103 Y HN -0.251 nan 8.280 nan 0.000 0.460 104 L N 2.800 123.962 121.223 -0.102 0.000 2.322 104 L HA 0.374 4.731 4.340 0.028 0.000 0.279 104 L C 0.363 177.191 176.870 -0.070 0.000 1.036 104 L CA -0.655 54.083 54.840 -0.170 0.000 0.807 104 L CB 1.337 43.302 42.059 -0.156 0.000 1.226 104 L HN 0.823 nan 8.230 nan 0.000 0.433 105 D N 1.424 121.663 120.400 -0.268 0.000 2.224 105 D HA 0.024 4.681 4.640 0.028 0.000 0.205 105 D C -0.062 175.984 176.300 -0.424 0.000 0.965 105 D CA 1.320 55.029 54.000 -0.485 0.000 0.852 105 D CB 0.667 40.687 40.800 -1.300 0.000 0.947 105 D HN 0.094 nan 8.370 nan 0.000 0.494 106 L N -0.044 121.037 121.223 -0.238 0.000 2.543 106 L HA 0.309 4.666 4.340 0.028 0.000 0.265 106 L C -2.091 174.844 176.870 0.108 0.000 0.945 106 L CA -0.876 53.959 54.840 -0.009 0.000 0.869 106 L CB 2.089 44.233 42.059 0.141 0.000 1.294 106 L HN -0.247 nan 8.230 nan 0.000 0.405 107 Y N 5.076 125.341 120.300 -0.058 0.000 2.350 107 Y HA 0.746 5.313 4.550 0.027 0.000 0.338 107 Y C -1.383 174.494 175.900 -0.038 0.000 0.961 107 Y CA -1.062 57.002 58.100 -0.060 0.000 1.100 107 Y CB 1.530 39.937 38.460 -0.088 0.000 1.179 107 Y HN 0.579 nan 8.280 nan 0.000 0.454 108 L N 6.473 127.538 121.223 -0.263 0.000 2.331 108 L HA 0.529 4.886 4.340 0.028 0.000 0.275 108 L C -0.343 176.323 176.870 -0.340 0.000 1.022 108 L CA -1.042 53.658 54.840 -0.233 0.000 0.812 108 L CB 1.927 43.886 42.059 -0.168 0.000 1.257 108 L HN 0.512 nan 8.230 nan 0.000 0.435 109 I N 1.714 122.173 120.570 -0.186 0.000 2.505 109 I HA -0.053 4.134 4.170 0.028 0.000 0.287 109 I C 1.279 177.403 176.117 0.012 0.000 1.104 109 I CA 0.176 61.413 61.300 -0.106 0.000 1.387 109 I CB 0.551 38.551 38.000 -0.001 0.000 1.404 109 I HN 0.730 nan 8.210 nan 0.000 0.528 110 H N 5.834 124.874 119.070 -0.050 0.000 2.357 110 H HA -0.053 4.519 4.556 0.027 0.000 0.301 110 H C -0.347 174.845 175.328 -0.228 0.000 1.082 110 H CA 1.157 57.171 56.048 -0.057 0.000 1.342 110 H CB 0.441 30.297 29.762 0.156 0.000 1.389 110 H HN 0.538 nan 8.280 nan 0.000 0.511 111 W N -1.304 120.063 121.300 0.113 0.000 3.107 111 W HA 0.259 4.932 4.660 0.023 0.000 0.331 111 W C -1.801 174.706 176.519 -0.019 0.000 1.204 111 W CA -2.104 55.225 57.345 -0.026 0.000 1.184 111 W CB 1.308 30.565 29.460 -0.337 0.000 1.421 111 W HN -0.161 nan 8.180 nan 0.000 0.544 112 P HA -0.061 nan 4.420 nan 0.000 0.226 112 P C 0.556 177.748 177.300 -0.179 0.000 1.153 112 P CA 1.077 63.941 63.100 -0.393 0.000 0.777 112 P CB -0.025 31.079 31.700 -0.994 0.000 0.794 113 T N -1.419 112.938 114.554 -0.329 0.000 2.737 113 T HA 0.523 4.890 4.350 0.028 0.000 0.296 113 T C 0.727 174.912 174.700 -0.859 0.000 0.922 113 T CA -0.722 60.957 62.100 -0.702 0.000 1.079 113 T CB 0.892 69.205 68.868 -0.925 0.000 0.892 113 T HN 0.014 nan 8.240 nan 0.000 0.514 114 G N 2.958 111.429 108.800 -0.549 0.000 2.415 114 G HA2 0.544 4.521 3.960 0.028 0.000 0.269 114 G HA3 0.544 4.521 3.960 0.028 0.000 0.269 114 G C -0.861 174.004 174.900 -0.058 0.000 1.209 114 G CA -0.601 44.068 45.100 -0.718 0.000 0.835 114 G HN 0.598 nan 8.290 nan 0.000 0.534 115 F N 0.039 119.765 119.950 -0.374 0.000 2.523 115 F HA 0.488 5.028 4.527 0.021 0.000 0.329 115 F C 0.705 176.410 175.800 -0.159 0.000 1.061 115 F CA -2.171 55.700 58.000 -0.216 0.000 0.967 115 F CB 1.794 40.621 39.000 -0.289 0.000 1.218 115 F HN 0.392 nan 8.300 nan 0.000 0.480 116 K N 3.011 123.473 120.400 0.102 0.000 2.511 116 K HA 0.074 4.411 4.320 0.028 0.000 0.280 116 K C -2.534 174.080 176.600 0.023 0.000 1.008 116 K CA -0.897 55.412 56.287 0.038 0.000 1.050 116 K CB 0.225 32.736 32.500 0.019 0.000 0.889 116 K HN 0.195 nan 8.250 nan 0.000 0.484 117 P HA 0.250 nan 4.420 nan 0.000 0.272 117 P C -0.395 176.908 177.300 0.005 0.000 1.230 117 P CA -0.234 62.851 63.100 -0.025 0.000 0.788 117 P CB 1.258 32.957 31.700 -0.002 0.000 0.949 118 G N 0.454 109.255 108.800 0.001 0.000 2.362 118 G HA2 -0.032 3.945 3.960 0.028 0.000 0.288 118 G HA3 -0.032 3.945 3.960 0.028 0.000 0.288 118 G C 0.064 174.991 174.900 0.045 0.000 1.305 118 G CA -0.628 44.491 45.100 0.031 0.000 0.910 118 G HN 0.294 nan 8.290 nan 0.000 0.518 119 K N 0.162 120.583 120.400 0.035 0.000 2.155 119 K HA 0.038 4.375 4.320 0.028 0.000 0.203 119 K C 0.415 176.974 176.600 -0.069 0.000 1.052 119 K CA 0.757 57.048 56.287 0.006 0.000 0.948 119 K CB 0.011 32.505 32.500 -0.009 0.000 0.728 119 K HN 0.413 nan 8.250 nan 0.000 0.448 120 E N 0.727 120.919 120.200 -0.013 0.000 2.344 120 E HA -0.019 4.348 4.350 0.028 0.000 0.270 120 E C 0.524 177.234 176.600 0.183 0.000 1.021 120 E CA 0.074 56.481 56.400 0.011 0.000 0.887 120 E CB 0.452 30.192 29.700 0.066 0.000 0.997 120 E HN 0.030 nan 8.360 nan 0.000 0.429 121 F N 0.753 120.836 119.950 0.221 0.000 2.367 121 F HA 0.050 4.592 4.527 0.025 0.000 0.298 121 F C 0.986 177.008 175.800 0.370 0.000 1.094 121 F CA 0.377 58.568 58.000 0.319 0.000 1.409 121 F CB -0.021 39.009 39.000 0.049 0.000 1.064 121 F HN 0.304 nan 8.300 nan 0.000 0.528 122 F N 1.721 121.943 119.950 0.453 0.000 2.550 122 F HA 0.338 4.885 4.527 0.034 0.000 0.348 122 F C -2.297 173.517 175.800 0.023 0.000 1.219 122 F CA -2.542 55.587 58.000 0.215 0.000 1.203 122 F CB 0.345 39.431 39.000 0.142 0.000 1.436 122 F HN -0.275 nan 8.300 nan 0.000 0.541 123 P HA 0.158 nan 4.420 nan 0.000 0.271 123 P C -0.681 176.596 177.300 -0.038 0.000 1.220 123 P CA 0.256 63.374 63.100 0.030 0.000 0.768 123 P CB 1.408 33.118 31.700 0.017 0.000 0.848 124 L N 2.693 123.907 121.223 -0.015 0.000 2.342 124 L HA 0.397 4.755 4.340 0.028 0.000 0.271 124 L C 0.882 177.730 176.870 -0.037 0.000 1.008 124 L CA -1.097 53.720 54.840 -0.039 0.000 0.818 124 L CB 1.597 43.643 42.059 -0.022 0.000 1.296 124 L HN 0.352 nan 8.230 nan 0.000 0.427 125 D N -0.343 120.028 120.400 -0.048 0.000 2.447 125 D HA 0.044 4.701 4.640 0.028 0.000 0.265 125 D C 0.619 176.900 176.300 -0.032 0.000 1.250 125 D CA -0.403 53.573 54.000 -0.039 0.000 1.046 125 D CB 0.639 41.412 40.800 -0.045 0.000 1.095 125 D HN 0.513 nan 8.370 nan 0.000 0.555 126 E N -1.222 118.961 120.200 -0.028 0.000 2.204 126 E HA -0.133 4.234 4.350 0.028 0.000 0.195 126 E C 1.084 177.669 176.600 -0.025 0.000 0.990 126 E CA 1.280 57.666 56.400 -0.023 0.000 0.821 126 E CB -0.010 29.678 29.700 -0.020 0.000 0.750 126 E HN 0.506 nan 8.360 nan 0.000 0.477 127 S N -1.239 114.442 115.700 -0.031 0.000 2.582 127 S HA 0.265 4.752 4.470 0.028 0.000 0.234 127 S C 1.174 175.750 174.600 -0.040 0.000 0.961 127 S CA 0.303 58.484 58.200 -0.033 0.000 0.953 127 S CB 0.720 63.900 63.200 -0.034 0.000 0.800 127 S HN 0.299 nan 8.310 nan 0.000 0.471 128 G N 1.618 110.392 108.800 -0.043 0.000 2.143 128 G HA2 -0.230 3.747 3.960 0.028 0.000 0.249 128 G HA3 -0.230 3.747 3.960 0.028 0.000 0.249 128 G C -0.245 174.615 174.900 -0.067 0.000 0.981 128 G CA -0.133 44.937 45.100 -0.051 0.000 0.665 128 G HN 0.570 nan 8.290 nan 0.000 0.528 129 N N -0.016 118.642 118.700 -0.070 0.000 2.529 129 N HA 0.367 5.124 4.740 0.028 0.000 0.278 129 N C 0.482 175.926 175.510 -0.111 0.000 1.146 129 N CA -0.156 52.842 53.050 -0.087 0.000 0.980 129 N CB 2.126 40.566 38.487 -0.079 0.000 1.124 129 N HN 0.171 nan 8.380 nan 0.000 0.458 130 V N 2.254 122.075 119.914 -0.155 0.000 2.843 130 V HA 0.015 4.152 4.120 0.028 0.000 0.305 130 V C -0.065 175.899 176.094 -0.217 0.000 1.065 130 V CA -0.250 61.887 62.300 -0.270 0.000 1.116 130 V CB 0.993 32.491 31.823 -0.542 0.000 0.968 130 V HN 0.311 nan 8.190 nan 0.000 0.487 131 V N 9.499 129.288 119.914 -0.208 0.000 2.368 131 V HA 0.296 4.433 4.120 0.028 0.000 0.266 131 V C -2.026 174.019 176.094 -0.082 0.000 1.045 131 V CA -1.366 60.862 62.300 -0.120 0.000 0.899 131 V CB 0.892 32.671 31.823 -0.074 0.000 1.006 131 V HN 0.847 nan 8.190 nan 0.000 0.470 132 P HA 0.215 nan 4.420 nan 0.000 0.274 132 P C -0.238 177.067 177.300 0.007 0.000 1.246 132 P CA -0.120 62.966 63.100 -0.023 0.000 0.795 132 P CB 0.746 32.227 31.700 -0.366 0.000 1.006 133 S N -0.451 115.287 115.700 0.062 0.000 2.651 133 S HA 0.211 4.698 4.470 0.028 0.000 0.291 133 S C 0.587 175.193 174.600 0.010 0.000 1.141 133 S CA -0.376 57.839 58.200 0.025 0.000 1.027 133 S CB 0.370 63.586 63.200 0.025 0.000 1.043 133 S HN 0.387 nan 8.310 nan 0.000 0.530 134 D N 1.167 121.573 120.400 0.010 0.000 2.328 134 D HA 0.100 4.757 4.640 0.028 0.000 0.226 134 D C 0.499 176.820 176.300 0.035 0.000 1.066 134 D CA 0.152 54.157 54.000 0.009 0.000 0.861 134 D CB -0.040 40.761 40.800 0.002 0.000 0.912 134 D HN 0.597 nan 8.370 nan 0.000 0.521 135 T N -0.712 113.878 114.554 0.060 0.000 2.919 135 T HA 0.131 4.498 4.350 0.028 0.000 0.302 135 T C 0.310 175.070 174.700 0.100 0.000 1.031 135 T CA -0.946 61.206 62.100 0.085 0.000 1.127 135 T CB 1.012 69.956 68.868 0.126 0.000 0.952 135 T HN 0.192 nan 8.240 nan 0.000 0.540 136 N N 3.064 121.817 118.700 0.088 0.000 2.459 136 N HA 0.202 4.959 4.740 0.028 0.000 0.288 136 N C 1.566 177.144 175.510 0.112 0.000 1.186 136 N CA -1.073 52.032 53.050 0.091 0.000 0.917 136 N CB 1.542 40.065 38.487 0.059 0.000 1.219 136 N HN 0.791 nan 8.380 nan 0.000 0.525 137 I N -1.745 118.890 120.570 0.108 0.000 2.315 137 I HA -0.248 3.939 4.170 0.028 0.000 0.251 137 I C 1.630 177.854 176.117 0.177 0.000 1.125 137 I CA 1.207 62.593 61.300 0.142 0.000 1.392 137 I CB -0.374 37.705 38.000 0.131 0.000 1.065 137 I HN 0.364 nan 8.210 nan 0.000 0.424 138 L N 0.869 122.174 121.223 0.138 0.000 2.109 138 L HA -0.113 4.244 4.340 0.028 0.000 0.207 138 L C 2.250 179.224 176.870 0.174 0.000 1.086 138 L CA 1.130 56.068 54.840 0.163 0.000 0.760 138 L CB -0.789 41.331 42.059 0.102 0.000 0.910 138 L HN 0.241 nan 8.230 nan 0.000 0.437 139 D N -0.427 120.046 120.400 0.123 0.000 2.149 139 D HA -0.120 4.537 4.640 0.028 0.000 0.201 139 D C 2.179 178.536 176.300 0.095 0.000 0.972 139 D CA 1.421 55.480 54.000 0.098 0.000 0.835 139 D CB -0.120 40.725 40.800 0.074 0.000 0.966 139 D HN 0.225 nan 8.370 nan 0.000 0.476 140 T N 0.434 115.050 114.554 0.103 0.000 2.720 140 T HA -0.183 4.184 4.350 0.028 0.000 0.268 140 T C 1.646 176.391 174.700 0.075 0.000 1.037 140 T CA 0.791 62.921 62.100 0.050 0.000 1.144 140 T CB -0.334 68.503 68.868 -0.051 0.000 0.864 140 T HN 0.382 nan 8.240 nan 0.000 0.444 141 W N 1.789 123.079 121.300 -0.016 0.000 2.338 141 W HA -0.152 4.518 4.660 0.017 0.000 0.304 141 W C 2.527 179.054 176.519 0.013 0.000 1.212 141 W CA 1.161 58.502 57.345 -0.007 0.000 1.264 141 W CB -0.334 29.132 29.460 0.010 0.000 1.142 141 W HN 0.302 nan 8.180 nan 0.000 0.512 142 A N 0.624 123.467 122.820 0.038 0.000 1.972 142 A HA -0.049 4.288 4.320 0.028 0.000 0.219 142 A C 2.078 179.597 177.584 -0.109 0.000 1.169 142 A CA 2.162 54.168 52.037 -0.051 0.000 0.635 142 A CB -1.131 17.885 19.000 0.027 0.000 0.810 142 A HN 0.295 nan 8.150 nan 0.000 0.446 143 A N -0.712 122.060 122.820 -0.079 0.000 1.930 143 A HA -0.059 4.278 4.320 0.028 0.000 0.217 143 A C 2.149 179.654 177.584 -0.133 0.000 1.175 143 A CA 1.663 53.656 52.037 -0.073 0.000 0.627 143 A CB -0.444 18.542 19.000 -0.024 0.000 0.815 143 A HN 0.436 nan 8.150 nan 0.000 0.443 144 M N -0.298 119.154 119.600 -0.247 0.000 2.159 144 M HA -0.151 4.346 4.480 0.028 0.000 0.263 144 M C 1.833 177.910 176.300 -0.372 0.000 1.063 144 M CA 1.483 56.577 55.300 -0.345 0.000 1.110 144 M CB -1.358 30.867 32.600 -0.623 0.000 1.374 144 M HN 0.533 nan 8.290 nan 0.000 0.411 145 E N 0.363 120.308 120.200 -0.425 0.000 2.110 145 E HA -0.228 4.139 4.350 0.028 0.000 0.193 145 E C 1.883 178.460 176.600 -0.037 0.000 0.988 145 E CA 1.336 57.638 56.400 -0.164 0.000 0.804 145 E CB -0.214 29.420 29.700 -0.110 0.000 0.745 145 E HN 0.629 nan 8.360 nan 0.000 0.458 146 E N 1.404 121.558 120.200 -0.076 0.000 2.153 146 E HA -0.212 4.155 4.350 0.028 0.000 0.194 146 E C 2.020 178.588 176.600 -0.053 0.000 0.988 146 E CA 0.846 57.222 56.400 -0.040 0.000 0.811 146 E CB -0.172 29.503 29.700 -0.041 0.000 0.746 146 E HN 0.259 nan 8.360 nan 0.000 0.466 147 L N 0.674 121.846 121.223 -0.085 0.000 2.131 147 L HA -0.141 4.216 4.340 0.028 0.000 0.210 147 L C 2.567 179.368 176.870 -0.114 0.000 1.092 147 L CA 0.609 55.390 54.840 -0.098 0.000 0.759 147 L CB -0.337 41.660 42.059 -0.103 0.000 0.903 147 L HN 0.099 nan 8.230 nan 0.000 0.435 148 V N -0.343 119.489 119.914 -0.137 0.000 2.307 148 V HA -0.264 3.873 4.120 0.028 0.000 0.245 148 V C 1.873 177.889 176.094 -0.129 0.000 1.045 148 V CA 1.835 64.015 62.300 -0.199 0.000 1.024 148 V CB -0.456 31.124 31.823 -0.404 0.000 0.651 148 V HN 0.426 nan 8.190 nan 0.000 0.449 149 D N -0.278 120.098 120.400 -0.039 0.000 2.348 149 D HA -0.077 4.580 4.640 0.028 0.000 0.216 149 D C 1.812 178.095 176.300 -0.029 0.000 0.970 149 D CA 0.665 54.666 54.000 0.002 0.000 0.889 149 D CB 0.035 40.871 40.800 0.059 0.000 0.912 149 D HN 0.587 nan 8.370 nan 0.000 0.524 150 E N -0.677 119.493 120.200 -0.050 0.000 2.481 150 E HA 0.238 4.605 4.350 0.028 0.000 0.198 150 E C 1.158 177.718 176.600 -0.067 0.000 1.027 150 E CA 0.125 56.493 56.400 -0.053 0.000 0.900 150 E CB 0.765 30.433 29.700 -0.053 0.000 0.993 150 E HN 0.165 nan 8.360 nan 0.000 0.482 151 G N 1.202 109.951 108.800 -0.086 0.000 2.159 151 G HA2 -0.288 3.689 3.960 0.028 0.000 0.256 151 G HA3 -0.288 3.689 3.960 0.028 0.000 0.256 151 G C 0.805 175.653 174.900 -0.086 0.000 0.977 151 G CA 0.247 45.287 45.100 -0.100 0.000 0.652 151 G HN 0.207 nan 8.290 nan 0.000 0.531 152 L N -0.010 121.158 121.223 -0.091 0.000 2.240 152 L HA 0.380 4.737 4.340 0.028 0.000 0.211 152 L C 1.589 178.406 176.870 -0.088 0.000 1.106 152 L CA 1.970 56.754 54.840 -0.094 0.000 0.793 152 L CB 0.205 42.179 42.059 -0.142 0.000 0.927 152 L HN 0.885 nan 8.230 nan 0.000 0.446 153 V N -5.462 114.388 119.914 -0.106 0.000 2.841 153 V HA 0.461 4.598 4.120 0.028 0.000 0.310 153 V C 0.591 176.612 176.094 -0.121 0.000 1.090 153 V CA -0.889 61.355 62.300 -0.094 0.000 0.930 153 V CB 2.066 33.824 31.823 -0.109 0.000 1.014 153 V HN -0.095 nan 8.190 nan 0.000 0.425 154 K N 2.227 122.565 120.400 -0.104 0.000 2.305 154 K HA 0.537 4.874 4.320 0.028 0.000 0.199 154 K C 0.575 177.084 176.600 -0.152 0.000 1.047 154 K CA 1.336 57.528 56.287 -0.158 0.000 0.976 154 K CB 0.720 33.127 32.500 -0.154 0.000 0.765 154 K HN 1.148 nan 8.250 nan 0.000 0.474 155 A N 1.195 123.950 122.820 -0.108 0.000 2.574 155 A HA 0.666 5.003 4.320 0.028 0.000 0.297 155 A C -0.891 176.677 177.584 -0.027 0.000 1.062 155 A CA -0.913 51.086 52.037 -0.063 0.000 0.686 155 A CB 1.191 20.208 19.000 0.027 0.000 1.285 155 A HN 0.169 nan 8.150 nan 0.000 0.403 156 I N -0.842 119.724 120.570 -0.007 0.000 2.785 156 I HA 1.001 5.188 4.170 0.028 0.000 0.302 156 I C 0.194 176.438 176.117 0.211 0.000 1.069 156 I CA -0.790 60.524 61.300 0.024 0.000 1.045 156 I CB 2.290 40.154 38.000 -0.226 0.000 1.236 156 I HN 0.933 nan 8.210 nan 0.000 0.429 157 G N 3.801 112.729 108.800 0.214 0.000 2.731 157 G HA2 0.713 4.690 3.960 0.028 0.000 0.309 157 G HA3 0.713 4.690 3.960 0.028 0.000 0.309 157 G C -1.270 173.658 174.900 0.046 0.000 1.273 157 G CA -0.798 44.415 45.100 0.187 0.000 0.798 157 G HN 0.982 nan 8.290 nan 0.000 0.509 158 I N -2.838 117.604 120.570 -0.213 0.000 3.145 158 I HA 0.907 5.094 4.170 0.028 0.000 0.313 158 I C -0.909 175.025 176.117 -0.305 0.000 1.122 158 I CA -1.082 59.905 61.300 -0.521 0.000 0.987 158 I CB 2.237 39.453 38.000 -1.307 0.000 1.236 158 I HN 0.648 nan 8.210 nan 0.000 0.453 159 S N 1.920 117.505 115.700 -0.192 0.000 2.546 159 S HA 0.409 4.896 4.470 0.028 0.000 0.272 159 S C -0.339 174.273 174.600 0.021 0.000 1.140 159 S CA -0.494 57.670 58.200 -0.059 0.000 0.920 159 S CB 0.889 64.016 63.200 -0.122 0.000 1.083 159 S HN 0.934 nan 8.310 nan 0.000 0.476 160 N N 1.138 119.834 118.700 -0.007 0.000 2.741 160 N HA -0.154 4.603 4.740 0.028 0.000 0.250 160 N C -1.072 174.503 175.510 0.109 0.000 1.115 160 N CA 0.922 53.949 53.050 -0.038 0.000 0.724 160 N CB -1.421 36.661 38.487 -0.675 0.000 1.090 160 N HN 0.451 nan 8.380 nan 0.000 0.558 161 F N 1.896 121.794 119.950 -0.086 0.000 2.410 161 F HA 0.236 4.778 4.527 0.025 0.000 0.348 161 F C 1.479 177.272 175.800 -0.011 0.000 1.106 161 F CA -1.192 56.765 58.000 -0.072 0.000 1.163 161 F CB 0.551 39.506 39.000 -0.075 0.000 1.129 161 F HN 0.085 nan 8.300 nan 0.000 0.516 162 N N 1.995 120.726 118.700 0.052 0.000 2.379 162 N HA 0.007 4.764 4.740 0.028 0.000 0.260 162 N C 1.272 176.808 175.510 0.043 0.000 1.254 162 N CA -0.096 52.989 53.050 0.057 0.000 0.958 162 N CB -0.111 38.351 38.487 -0.042 0.000 1.208 162 N HN 0.704 nan 8.380 nan 0.000 0.532 163 H N -0.108 118.905 119.070 -0.096 0.000 2.353 163 H HA -0.036 4.538 4.556 0.031 0.000 0.300 163 H C 1.301 176.467 175.328 -0.271 0.000 1.090 163 H CA 1.360 57.282 56.048 -0.211 0.000 1.327 163 H CB -0.104 29.438 29.762 -0.367 0.000 1.383 163 H HN 0.488 nan 8.280 nan 0.000 0.508 164 L N 0.514 121.246 121.223 -0.819 0.000 2.131 164 L HA -0.184 4.173 4.340 0.028 0.000 0.210 164 L C 2.875 179.579 176.870 -0.277 0.000 1.092 164 L CA 1.385 55.852 54.840 -0.621 0.000 0.759 164 L CB -0.397 41.367 42.059 -0.491 0.000 0.903 164 L HN 0.365 nan 8.230 nan 0.000 0.435 165 Q N -0.823 118.867 119.800 -0.183 0.000 2.137 165 Q HA -0.113 4.244 4.340 0.028 0.000 0.198 165 Q C 2.362 178.435 176.000 0.122 0.000 0.960 165 Q CA 0.963 56.721 55.803 -0.074 0.000 0.847 165 Q CB 0.057 28.666 28.738 -0.216 0.000 0.915 165 Q HN 0.328 nan 8.270 nan 0.000 0.448 166 V N 1.170 121.174 119.914 0.149 0.000 2.295 166 V HA -0.281 3.856 4.120 0.028 0.000 0.246 166 V C 2.162 178.317 176.094 0.103 0.000 1.049 166 V CA 2.124 64.519 62.300 0.157 0.000 1.024 166 V CB -0.552 31.431 31.823 0.266 0.000 0.648 166 V HN 0.420 nan 8.190 nan 0.000 0.447 167 E N -0.245 120.013 120.200 0.097 0.000 2.118 167 E HA -0.274 4.093 4.350 0.028 0.000 0.195 167 E C 2.234 178.839 176.600 0.008 0.000 0.992 167 E CA 1.766 58.217 56.400 0.085 0.000 0.804 167 E CB -0.163 29.515 29.700 -0.036 0.000 0.741 167 E HN 0.562 nan 8.360 nan 0.000 0.458 168 M N 0.224 119.806 119.600 -0.031 0.000 2.086 168 M HA -0.184 4.313 4.480 0.028 0.000 0.261 168 M C 2.195 178.468 176.300 -0.045 0.000 1.067 168 M CA 1.119 56.398 55.300 -0.035 0.000 1.116 168 M CB -0.162 32.416 32.600 -0.037 0.000 1.348 168 M HN 0.223 nan 8.290 nan 0.000 0.407 169 I N 0.369 120.891 120.570 -0.082 0.000 2.226 169 I HA -0.252 3.935 4.170 0.028 0.000 0.245 169 I C 2.300 178.303 176.117 -0.191 0.000 1.100 169 I CA 1.662 62.823 61.300 -0.233 0.000 1.374 169 I CB -1.178 36.518 38.000 -0.507 0.000 1.057 169 I HN 0.363 nan 8.210 nan 0.000 0.413 170 L N 0.664 121.819 121.223 -0.114 0.000 2.191 170 L HA -0.173 4.184 4.340 0.028 0.000 0.212 170 L C 1.388 178.243 176.870 -0.026 0.000 1.103 170 L CA 1.040 55.842 54.840 -0.064 0.000 0.769 170 L CB -0.538 41.516 42.059 -0.008 0.000 0.908 170 L HN 0.306 nan 8.230 nan 0.000 0.438 171 N N 0.004 118.695 118.700 -0.015 0.000 2.268 171 N HA 0.006 4.763 4.740 0.028 0.000 0.204 171 N C 0.324 175.832 175.510 -0.003 0.000 1.124 171 N CA 0.145 53.194 53.050 -0.001 0.000 0.838 171 N CB 0.086 38.576 38.487 0.006 0.000 0.994 171 N HN 0.243 nan 8.380 nan 0.000 0.489 172 K N 2.319 122.713 120.400 -0.010 0.000 2.484 172 K HA 0.065 4.402 4.320 0.028 0.000 0.280 172 K C -2.398 174.217 176.600 0.025 0.000 1.013 172 K CA -1.043 55.253 56.287 0.015 0.000 1.029 172 K CB 0.457 32.980 32.500 0.039 0.000 0.902 172 K HN -0.106 nan 8.250 nan 0.000 0.481 173 P HA 0.048 nan 4.420 nan 0.000 0.268 173 P C 0.062 177.378 177.300 0.026 0.000 1.204 173 P CA 0.476 63.588 63.100 0.021 0.000 0.768 173 P CB 0.834 32.545 31.700 0.018 0.000 0.842 174 G N 1.898 110.707 108.800 0.015 0.000 2.168 174 G HA2 -0.285 3.692 3.960 0.028 0.000 0.257 174 G HA3 -0.285 3.692 3.960 0.028 0.000 0.257 174 G C 0.016 174.923 174.900 0.012 0.000 0.997 174 G CA -0.195 44.908 45.100 0.006 0.000 0.708 174 G HN 0.613 nan 8.290 nan 0.000 0.520 175 L N 0.074 121.318 121.223 0.034 0.000 2.601 175 L HA 0.375 4.732 4.340 0.028 0.000 0.277 175 L C 1.458 178.327 176.870 -0.002 0.000 1.219 175 L CA 1.832 56.715 54.840 0.071 0.000 0.915 175 L CB 0.559 42.658 42.059 0.067 0.000 1.160 175 L HN 0.297 nan 8.230 nan 0.000 0.494 176 K N 3.485 123.857 120.400 -0.046 0.000 2.262 176 K HA 0.117 4.454 4.320 0.028 0.000 0.200 176 K C -0.661 175.651 176.600 -0.480 0.000 1.058 176 K CA 0.217 56.303 56.287 -0.336 0.000 0.974 176 K CB 0.304 32.488 32.500 -0.526 0.000 0.910 176 K HN 0.578 nan 8.250 nan 0.000 0.484 177 Y N 1.586 121.992 120.300 0.176 0.000 2.361 177 Y HA 0.349 4.915 4.550 0.027 0.000 0.337 177 Y C -0.703 175.415 175.900 0.364 0.000 0.965 177 Y CA -1.225 56.988 58.100 0.189 0.000 1.091 177 Y CB 1.545 40.070 38.460 0.108 0.000 1.182 177 Y HN -0.229 nan 8.280 nan 0.000 0.450 178 K N 4.587 125.199 120.400 0.354 0.000 2.355 178 K HA 0.182 4.519 4.320 0.028 0.000 0.270 178 K C -2.439 174.337 176.600 0.292 0.000 1.003 178 K CA -1.564 54.851 56.287 0.215 0.000 0.957 178 K CB 0.091 32.644 32.500 0.088 0.000 0.939 178 K HN 0.320 nan 8.250 nan 0.000 0.482 179 P HA -0.086 nan 4.420 nan 0.000 0.265 179 P C -0.447 176.899 177.300 0.076 0.000 1.193 179 P CA 0.288 63.433 63.100 0.074 0.000 0.765 179 P CB 0.945 32.461 31.700 -0.308 0.000 0.823 180 A N 3.424 126.312 122.820 0.114 0.000 2.030 180 A HA 0.198 4.535 4.320 0.028 0.000 0.215 180 A C 0.752 178.351 177.584 0.026 0.000 1.164 180 A CA 1.069 53.146 52.037 0.067 0.000 0.697 180 A CB 0.113 19.165 19.000 0.087 0.000 0.827 180 A HN 0.431 nan 8.150 nan 0.000 0.457 181 V N 0.014 119.939 119.914 0.017 0.000 2.888 181 V HA 0.296 4.433 4.120 0.028 0.000 0.309 181 V C -1.015 175.051 176.094 -0.048 0.000 1.114 181 V CA -0.923 61.374 62.300 -0.005 0.000 0.940 181 V CB 1.984 33.824 31.823 0.028 0.000 1.021 181 V HN 0.497 nan 8.190 nan 0.000 0.426 182 N N 2.709 121.381 118.700 -0.046 0.000 2.443 182 N HA 0.367 5.124 4.740 0.028 0.000 0.269 182 N C -0.843 174.659 175.510 -0.013 0.000 0.985 182 N CA -0.444 52.571 53.050 -0.057 0.000 0.921 182 N CB 1.504 39.970 38.487 -0.035 0.000 1.195 182 N HN 0.796 nan 8.380 nan 0.000 0.492 183 Q N 5.573 125.374 119.800 0.002 0.000 2.331 183 Q HA 0.408 4.765 4.340 0.028 0.000 0.257 183 Q C -0.824 175.222 176.000 0.078 0.000 0.957 183 Q CA -0.530 55.313 55.803 0.067 0.000 0.923 183 Q CB 0.706 29.511 28.738 0.111 0.000 1.212 183 Q HN 0.679 nan 8.270 nan 0.000 0.443 184 I N -0.292 120.251 120.570 -0.046 0.000 2.969 184 I HA 0.535 4.722 4.170 0.028 0.000 0.307 184 I C -0.670 174.956 176.117 -0.817 0.000 1.149 184 I CA -1.228 59.897 61.300 -0.290 0.000 1.008 184 I CB 2.084 40.005 38.000 -0.132 0.000 1.232 184 I HN 0.519 nan 8.210 nan 0.000 0.435 185 E N 2.611 122.043 120.200 -1.281 0.000 2.415 185 E HA 0.252 4.619 4.350 0.028 0.000 0.263 185 E C -1.459 174.853 176.600 -0.480 0.000 0.995 185 E CA -0.060 55.721 56.400 -1.031 0.000 0.915 185 E CB 0.885 30.218 29.700 -0.612 0.000 0.951 185 E HN 0.725 nan 8.360 nan 0.000 0.449 186 C N 7.066 126.179 119.300 -0.312 0.000 2.871 186 C HA 0.521 4.998 4.460 0.028 0.000 0.378 186 C C -1.472 173.458 174.990 -0.099 0.000 1.052 186 C CA -0.328 58.527 59.018 -0.271 0.000 1.250 186 C CB 0.428 28.060 27.740 -0.181 0.000 1.689 186 C HN 0.994 nan 8.230 nan 0.000 0.506 187 H N 2.336 121.490 119.070 0.139 0.000 2.917 187 H HA 0.332 4.905 4.556 0.028 0.000 0.299 187 H C -2.881 172.618 175.328 0.286 0.000 1.418 187 H CA -1.077 55.105 56.048 0.223 0.000 1.138 187 H CB 0.527 30.390 29.762 0.169 0.000 1.830 187 H HN 0.114 nan 8.280 nan 0.000 0.514 188 P HA -0.113 nan 4.420 nan 0.000 0.221 188 P C 0.613 178.153 177.300 0.401 0.000 1.145 188 P CA 1.375 64.621 63.100 0.243 0.000 0.795 188 P CB -0.091 31.571 31.700 -0.064 0.000 0.775 189 Y N -1.821 118.779 120.300 0.500 0.000 2.490 189 Y HA 0.313 4.879 4.550 0.028 0.000 0.281 189 Y C 1.052 177.193 175.900 0.400 0.000 1.174 189 Y CA -0.461 57.912 58.100 0.456 0.000 1.295 189 Y CB -0.372 38.376 38.460 0.480 0.000 1.062 189 Y HN -0.113 nan 8.280 nan 0.000 0.522 190 L N 0.293 121.697 121.223 0.301 0.000 2.440 190 L HA 0.272 4.629 4.340 0.028 0.000 0.261 190 L C 0.873 177.690 176.870 -0.088 0.000 1.382 190 L CA 0.067 54.905 54.840 -0.003 0.000 0.871 190 L CB 0.182 42.099 42.059 -0.237 0.000 1.052 190 L HN 0.060 nan 8.230 nan 0.000 0.509 191 T N -2.166 112.414 114.554 0.043 0.000 3.023 191 T HA 0.008 4.375 4.350 0.028 0.000 0.266 191 T C 0.724 175.398 174.700 -0.042 0.000 1.093 191 T CA 0.618 62.742 62.100 0.039 0.000 1.129 191 T CB -0.124 68.811 68.868 0.112 0.000 0.899 191 T HN 0.537 nan 8.240 nan 0.000 0.491 192 Q N -0.098 119.672 119.800 -0.049 0.000 2.494 192 Q HA -0.219 4.138 4.340 0.028 0.000 0.272 192 Q C 0.634 176.575 176.000 -0.097 0.000 1.145 192 Q CA 1.031 56.792 55.803 -0.070 0.000 0.943 192 Q CB -1.828 26.857 28.738 -0.089 0.000 1.338 192 Q HN 0.685 nan 8.270 nan 0.000 0.492 193 E N 0.666 120.803 120.200 -0.105 0.000 2.085 193 E HA -0.156 4.211 4.350 0.028 0.000 0.194 193 E C 1.777 178.254 176.600 -0.206 0.000 0.994 193 E CA 1.701 58.022 56.400 -0.131 0.000 0.801 193 E CB 0.041 29.675 29.700 -0.110 0.000 0.743 193 E HN 0.420 nan 8.360 nan 0.000 0.453 194 K N -0.086 120.099 120.400 -0.358 0.000 2.025 194 K HA -0.111 4.226 4.320 0.028 0.000 0.207 194 K C 2.115 178.419 176.600 -0.493 0.000 1.049 194 K CA 0.963 56.839 56.287 -0.685 0.000 0.933 194 K CB -0.212 31.355 32.500 -1.555 0.000 0.714 194 K HN 0.055 nan 8.250 nan 0.000 0.438 195 L N 1.521 122.604 121.223 -0.234 0.000 2.093 195 L HA -0.069 4.288 4.340 0.028 0.000 0.208 195 L C 1.893 178.825 176.870 0.105 0.000 1.085 195 L CA 1.389 56.319 54.840 0.150 0.000 0.755 195 L CB -0.187 42.020 42.059 0.247 0.000 0.904 195 L HN 0.129 nan 8.230 nan 0.000 0.435 196 I N -0.796 119.769 120.570 -0.007 0.000 2.226 196 I HA -0.264 3.923 4.170 0.028 0.000 0.245 196 I C 2.519 178.621 176.117 -0.025 0.000 1.100 196 I CA 1.225 62.510 61.300 -0.025 0.000 1.374 196 I CB -0.404 37.551 38.000 -0.076 0.000 1.057 196 I HN 0.420 nan 8.210 nan 0.000 0.413 197 Q N 0.238 120.010 119.800 -0.047 0.000 2.167 197 Q HA -0.249 4.108 4.340 0.028 0.000 0.202 197 Q C 2.102 178.105 176.000 0.005 0.000 0.970 197 Q CA 1.688 57.465 55.803 -0.043 0.000 0.855 197 Q CB -0.236 28.462 28.738 -0.066 0.000 0.911 197 Q HN 0.567 nan 8.270 nan 0.000 0.438 198 Y N 0.223 120.493 120.300 -0.049 0.000 2.133 198 Y HA -0.245 4.321 4.550 0.027 0.000 0.287 198 Y C 2.482 178.394 175.900 0.019 0.000 1.134 198 Y CA 1.786 59.891 58.100 0.008 0.000 1.133 198 Y CB -0.672 37.841 38.460 0.087 0.000 0.987 198 Y HN 0.176 nan 8.280 nan 0.000 0.502 199 C N 0.787 120.082 119.300 -0.009 0.000 2.413 199 C HA -0.239 4.238 4.460 0.028 0.000 0.277 199 C C 2.646 177.544 174.990 -0.153 0.000 1.228 199 C CA 1.628 60.584 59.018 -0.103 0.000 1.731 199 C CB -1.234 26.516 27.740 0.017 0.000 2.042 199 C HN 0.637 nan 8.230 nan 0.000 0.468 200 Q N 0.916 120.654 119.800 -0.104 0.000 2.124 200 Q HA -0.173 4.184 4.340 0.028 0.000 0.202 200 Q C 2.347 178.274 176.000 -0.121 0.000 0.977 200 Q CA 1.957 57.700 55.803 -0.099 0.000 0.850 200 Q CB -0.351 28.340 28.738 -0.079 0.000 0.901 200 Q HN 0.867 nan 8.270 nan 0.000 0.429 201 S N 0.328 115.938 115.700 -0.150 0.000 2.447 201 S HA -0.050 4.437 4.470 0.028 0.000 0.233 201 S C 1.465 175.956 174.600 -0.180 0.000 1.006 201 S CA 0.673 58.785 58.200 -0.145 0.000 0.957 201 S CB 0.109 63.233 63.200 -0.128 0.000 0.773 201 S HN 0.115 nan 8.310 nan 0.000 0.507 202 K N 0.788 121.033 120.400 -0.258 0.000 2.387 202 K HA 0.301 4.638 4.320 0.028 0.000 0.198 202 K C 1.290 177.807 176.600 -0.138 0.000 1.022 202 K CA 0.502 56.652 56.287 -0.229 0.000 1.128 202 K CB -0.211 32.088 32.500 -0.336 0.000 0.853 202 K HN 0.559 nan 8.250 nan 0.000 0.523 203 G N 1.920 110.653 108.800 -0.113 0.000 2.155 203 G HA2 -0.268 3.709 3.960 0.028 0.000 0.257 203 G HA3 -0.268 3.709 3.960 0.028 0.000 0.257 203 G C 0.133 174.994 174.900 -0.064 0.000 0.983 203 G CA -0.006 45.050 45.100 -0.073 0.000 0.676 203 G HN 0.331 nan 8.290 nan 0.000 0.528 204 I N 1.088 121.609 120.570 -0.082 0.000 2.325 204 I HA 0.329 4.516 4.170 0.028 0.000 0.291 204 I C 0.870 176.953 176.117 -0.056 0.000 1.019 204 I CA -0.877 60.384 61.300 -0.065 0.000 1.302 204 I CB 1.479 39.431 38.000 -0.081 0.000 1.401 204 I HN -0.126 nan 8.210 nan 0.000 0.485 205 V N 7.686 127.575 119.914 -0.042 0.000 2.583 205 V HA 0.147 4.284 4.120 0.028 0.000 0.287 205 V C 0.285 176.358 176.094 -0.036 0.000 1.051 205 V CA -0.414 61.859 62.300 -0.044 0.000 1.010 205 V CB 1.608 33.403 31.823 -0.046 0.000 0.988 205 V HN 0.374 nan 8.190 nan 0.000 0.478 206 V N 4.253 124.142 119.914 -0.040 0.000 2.427 206 V HA 0.353 4.490 4.120 0.028 0.000 0.286 206 V C 0.345 176.426 176.094 -0.022 0.000 1.034 206 V CA -0.326 61.955 62.300 -0.032 0.000 0.893 206 V CB 1.884 33.680 31.823 -0.044 0.000 0.982 206 V HN 0.965 nan 8.190 nan 0.000 0.452 207 T N 4.584 119.143 114.554 0.008 0.000 2.767 207 T HA 0.586 4.953 4.350 0.028 0.000 0.284 207 T C 0.165 174.887 174.700 0.037 0.000 0.973 207 T CA -0.207 61.922 62.100 0.048 0.000 0.996 207 T CB 1.332 70.267 68.868 0.112 0.000 0.927 207 T HN 0.870 nan 8.240 nan 0.000 0.456 208 A N 4.007 126.844 122.820 0.028 0.000 2.269 208 A HA 0.614 4.951 4.320 0.028 0.000 0.302 208 A C -0.356 177.310 177.584 0.138 0.000 1.266 208 A CA -0.655 51.389 52.037 0.011 0.000 0.894 208 A CB -0.215 18.777 19.000 -0.013 0.000 1.147 208 A HN 0.810 nan 8.150 nan 0.000 0.537 209 Y N 1.036 121.397 120.300 0.101 0.000 2.519 209 Y HA 0.583 5.149 4.550 0.027 0.000 0.324 209 Y C 0.576 176.604 175.900 0.213 0.000 1.214 209 Y CA -1.597 56.594 58.100 0.152 0.000 1.260 209 Y CB 0.241 38.792 38.460 0.152 0.000 1.311 209 Y HN 0.764 nan 8.280 nan 0.000 0.505 210 S N 1.334 117.383 115.700 0.583 0.000 3.491 210 S HA -0.132 4.356 4.470 0.028 0.000 0.371 210 S C -1.751 173.070 174.600 0.368 0.000 0.980 210 S CA 0.705 59.185 58.200 0.468 0.000 1.204 210 S CB -1.342 62.206 63.200 0.580 0.000 0.915 210 S HN 0.842 nan 8.310 nan 0.000 0.482 211 P HA -0.019 nan 4.420 nan 0.000 0.226 211 P C 0.933 178.341 177.300 0.180 0.000 1.153 211 P CA 0.771 64.016 63.100 0.243 0.000 0.777 211 P CB -0.003 31.804 31.700 0.178 0.000 0.794 212 L N -1.764 119.539 121.223 0.134 0.000 2.607 212 L HA 0.349 4.706 4.340 0.028 0.000 0.228 212 L C 1.493 178.384 176.870 0.035 0.000 1.123 212 L CA 0.521 55.401 54.840 0.067 0.000 0.890 212 L CB -0.804 41.291 42.059 0.060 0.000 1.103 212 L HN 0.061 nan 8.230 nan 0.000 0.468 213 G N -0.092 108.736 108.800 0.048 0.000 2.143 213 G HA2 -0.345 3.632 3.960 0.028 0.000 0.249 213 G HA3 -0.345 3.632 3.960 0.028 0.000 0.249 213 G C 0.547 175.566 174.900 0.197 0.000 0.981 213 G CA 0.372 45.523 45.100 0.085 0.000 0.665 213 G HN 0.317 nan 8.290 nan 0.000 0.528 214 S N -0.335 115.452 115.700 0.145 0.000 3.550 214 S HA -0.155 4.332 4.470 0.028 0.000 0.372 214 S C 0.116 174.719 174.600 0.005 0.000 0.966 214 S CA 1.157 59.405 58.200 0.079 0.000 1.229 214 S CB -0.376 62.922 63.200 0.164 0.000 0.917 214 S HN 0.699 nan 8.310 nan 0.000 0.496 215 P HA -0.095 nan 4.420 nan 0.000 0.223 215 P C 0.752 177.991 177.300 -0.102 0.000 1.144 215 P CA 1.500 64.587 63.100 -0.023 0.000 0.783 215 P CB -0.172 31.516 31.700 -0.020 0.000 0.771 216 D N -0.412 119.880 120.400 -0.179 0.000 2.342 216 D HA -0.035 4.622 4.640 0.028 0.000 0.221 216 D C 0.670 176.718 176.300 -0.421 0.000 1.101 216 D CA -0.339 53.505 54.000 -0.261 0.000 0.837 216 D CB -0.660 39.980 40.800 -0.265 0.000 0.938 216 D HN 0.250 nan 8.370 nan 0.000 0.508 217 R N 0.655 120.871 120.500 -0.473 0.000 2.640 217 R HA 0.116 4.473 4.340 0.028 0.000 0.270 217 R C -1.771 174.076 176.300 -0.755 0.000 1.024 217 R CA -0.793 54.836 56.100 -0.785 0.000 1.085 217 R CB -0.328 29.490 30.300 -0.803 0.000 0.963 217 R HN -0.167 nan 8.270 nan 0.000 0.426 218 P HA -0.096 nan 4.420 nan 0.000 0.225 218 P C -0.086 177.149 177.300 -0.108 0.000 1.148 218 P CA 1.000 63.899 63.100 -0.336 0.000 0.779 218 P CB -0.045 31.600 31.700 -0.093 0.000 0.780 219 W N -1.972 119.379 121.300 0.085 0.000 3.102 219 W HA 0.698 5.375 4.660 0.029 0.000 0.401 219 W C -0.034 176.550 176.519 0.108 0.000 1.070 219 W CA -1.064 56.334 57.345 0.088 0.000 1.921 219 W CB -1.215 28.304 29.460 0.099 0.000 1.118 219 W HN -0.189 nan 8.180 nan 0.000 0.647 220 A N 2.397 125.258 122.820 0.068 0.000 2.540 220 A HA 0.372 4.709 4.320 0.028 0.000 0.239 220 A C 0.292 177.971 177.584 0.159 0.000 1.061 220 A CA 0.299 52.416 52.037 0.134 0.000 0.758 220 A CB 0.281 19.304 19.000 0.038 0.000 0.991 220 A HN 0.158 nan 8.150 nan 0.000 0.502 221 K N 2.904 123.416 120.400 0.187 0.000 2.371 221 K HA 0.394 4.731 4.320 0.028 0.000 0.251 221 K C -2.145 174.514 176.600 0.097 0.000 0.934 221 K CA -2.285 54.088 56.287 0.143 0.000 0.798 221 K CB 1.858 34.460 32.500 0.170 0.000 1.204 221 K HN 0.301 nan 8.250 nan 0.000 0.427 222 P HA -0.264 nan 4.420 nan 0.000 0.217 222 P C 0.830 178.137 177.300 0.011 0.000 1.162 222 P CA 1.648 64.766 63.100 0.028 0.000 0.901 222 P CB 0.265 31.978 31.700 0.022 0.000 0.793 223 E N -0.193 120.019 120.200 0.021 0.000 2.472 223 E HA -0.112 4.255 4.350 0.028 0.000 0.200 223 E C -0.103 176.476 176.600 -0.035 0.000 1.046 223 E CA 0.617 57.015 56.400 -0.003 0.000 0.871 223 E CB -0.973 28.737 29.700 0.018 0.000 0.806 223 E HN 0.239 nan 8.360 nan 0.000 0.533 224 D N 3.731 124.126 120.400 -0.010 0.000 2.414 224 D HA 0.132 4.789 4.640 0.028 0.000 0.242 224 D C -1.949 174.174 176.300 -0.296 0.000 1.129 224 D CA -1.440 52.509 54.000 -0.085 0.000 0.885 224 D CB 0.527 41.406 40.800 0.132 0.000 1.198 224 D HN 0.109 nan 8.370 nan 0.000 0.437 225 P HA 0.051 nan 4.420 nan 0.000 0.269 225 P C -0.668 176.417 177.300 -0.358 0.000 1.215 225 P CA -0.362 62.387 63.100 -0.584 0.000 0.780 225 P CB 0.720 31.788 31.700 -1.054 0.000 0.898 226 S N 1.637 117.287 115.700 -0.082 0.000 2.774 226 S HA 0.264 4.751 4.470 0.028 0.000 0.297 226 S C 1.140 175.759 174.600 0.032 0.000 1.143 226 S CA -0.750 57.435 58.200 -0.024 0.000 1.090 226 S CB -0.147 63.028 63.200 -0.042 0.000 1.019 226 S HN 0.297 nan 8.310 nan 0.000 0.482 227 L N 4.304 125.493 121.223 -0.058 0.000 2.012 227 L HA -0.120 4.237 4.340 0.028 0.000 0.210 227 L C 2.116 178.923 176.870 -0.104 0.000 1.073 227 L CA 1.550 56.257 54.840 -0.221 0.000 0.748 227 L CB -0.377 41.495 42.059 -0.310 0.000 0.891 227 L HN 0.662 nan 8.230 nan 0.000 0.431 228 L N -0.778 120.408 121.223 -0.061 0.000 2.275 228 L HA -0.168 4.189 4.340 0.028 0.000 0.215 228 L C 1.834 178.684 176.870 -0.034 0.000 1.119 228 L CA 1.010 55.827 54.840 -0.039 0.000 0.790 228 L CB -0.221 41.825 42.059 -0.023 0.000 0.919 228 L HN 0.304 nan 8.230 nan 0.000 0.443 229 E N -1.450 118.730 120.200 -0.033 0.000 2.498 229 E HA -0.013 4.354 4.350 0.028 0.000 0.203 229 E C 0.107 176.686 176.600 -0.036 0.000 1.013 229 E CA -0.269 56.112 56.400 -0.032 0.000 0.927 229 E CB 0.380 30.061 29.700 -0.031 0.000 1.012 229 E HN 0.183 nan 8.360 nan 0.000 0.482 230 D N 1.794 122.171 120.400 -0.038 0.000 2.358 230 D HA -0.003 4.654 4.640 0.028 0.000 0.258 230 D C -1.607 174.654 176.300 -0.065 0.000 1.223 230 D CA -2.000 51.969 54.000 -0.052 0.000 0.886 230 D CB 1.289 42.060 40.800 -0.048 0.000 1.120 230 D HN -0.077 nan 8.370 nan 0.000 0.482 231 P HA -0.088 nan 4.420 nan 0.000 0.222 231 P C 1.091 178.364 177.300 -0.045 0.000 1.147 231 P CA 0.895 63.964 63.100 -0.051 0.000 0.790 231 P CB 0.312 31.982 31.700 -0.050 0.000 0.780 232 R N -0.614 119.837 120.500 -0.082 0.000 2.090 232 R HA 0.048 4.405 4.340 0.028 0.000 0.228 232 R C 2.359 178.687 176.300 0.047 0.000 1.110 232 R CA 1.033 57.108 56.100 -0.041 0.000 0.973 232 R CB -0.631 29.559 30.300 -0.183 0.000 0.869 232 R HN 0.254 nan 8.270 nan 0.000 0.440 233 I N 0.689 121.265 120.570 0.010 0.000 2.480 233 I HA -0.159 4.028 4.170 0.028 0.000 0.251 233 I C 1.879 178.009 176.117 0.022 0.000 1.124 233 I CA 0.967 62.295 61.300 0.048 0.000 1.444 233 I CB -0.232 37.773 38.000 0.008 0.000 1.098 233 I HN 0.056 nan 8.210 nan 0.000 0.428 234 K N 1.461 121.860 120.400 -0.002 0.000 2.103 234 K HA -0.176 4.161 4.320 0.028 0.000 0.207 234 K C 2.278 178.881 176.600 0.005 0.000 1.048 234 K CA 1.645 57.929 56.287 -0.004 0.000 0.930 234 K CB -0.266 32.224 32.500 -0.016 0.000 0.716 234 K HN 0.332 nan 8.250 nan 0.000 0.444 235 A N 1.461 124.288 122.820 0.011 0.000 1.898 235 A HA -0.118 4.219 4.320 0.028 0.000 0.216 235 A C 2.115 179.714 177.584 0.025 0.000 1.181 235 A CA 1.130 53.174 52.037 0.012 0.000 0.620 235 A CB -0.479 18.530 19.000 0.015 0.000 0.819 235 A HN 0.159 nan 8.150 nan 0.000 0.442 236 I N -0.206 120.399 120.570 0.058 0.000 2.226 236 I HA -0.283 3.904 4.170 0.028 0.000 0.245 236 I C 2.994 179.199 176.117 0.147 0.000 1.100 236 I CA 1.003 62.368 61.300 0.108 0.000 1.374 236 I CB -0.373 37.704 38.000 0.130 0.000 1.057 236 I HN 0.363 nan 8.210 nan 0.000 0.413 237 A N 0.901 123.772 122.820 0.086 0.000 1.883 237 A HA -0.242 4.095 4.320 0.028 0.000 0.217 237 A C 2.564 180.155 177.584 0.012 0.000 1.186 237 A CA 2.129 54.193 52.037 0.045 0.000 0.624 237 A CB -0.968 18.034 19.000 0.004 0.000 0.822 237 A HN 0.445 nan 8.150 nan 0.000 0.444 238 A N -0.202 122.617 122.820 -0.003 0.000 1.908 238 A HA -0.217 4.120 4.320 0.028 0.000 0.218 238 A C 2.144 179.703 177.584 -0.041 0.000 1.181 238 A CA 2.207 54.230 52.037 -0.024 0.000 0.627 238 A CB -0.494 18.492 19.000 -0.022 0.000 0.818 238 A HN 0.618 nan 8.150 nan 0.000 0.445 239 K N -1.375 118.991 120.400 -0.056 0.000 2.097 239 K HA -0.183 4.154 4.320 0.028 0.000 0.206 239 K C 1.482 177.956 176.600 -0.210 0.000 1.049 239 K CA 1.541 57.742 56.287 -0.144 0.000 0.933 239 K CB -0.242 32.142 32.500 -0.194 0.000 0.717 239 K HN 0.639 nan 8.250 nan 0.000 0.442 240 H N 0.093 119.132 119.070 -0.052 0.000 2.539 240 H HA 0.053 4.626 4.556 0.029 0.000 0.269 240 H C 0.029 175.254 175.328 -0.171 0.000 0.980 240 H CA 0.320 56.313 56.048 -0.092 0.000 1.152 240 H CB -0.049 29.648 29.762 -0.109 0.000 1.407 240 H HN 0.427 nan 8.280 nan 0.000 0.564 241 N N 1.321 119.992 118.700 -0.048 0.000 2.740 241 N HA -0.158 4.599 4.740 0.028 0.000 0.248 241 N C -0.834 174.589 175.510 -0.145 0.000 1.062 241 N CA 0.249 53.252 53.050 -0.078 0.000 0.704 241 N CB -0.225 38.227 38.487 -0.059 0.000 0.968 241 N HN 0.189 nan 8.380 nan 0.000 0.547 242 K N 0.060 120.348 120.400 -0.187 0.000 2.378 242 K HA 0.427 4.764 4.320 0.028 0.000 0.244 242 K C 0.465 176.981 176.600 -0.139 0.000 1.039 242 K CA -0.285 55.842 56.287 -0.266 0.000 0.863 242 K CB 1.119 33.258 32.500 -0.601 0.000 1.326 242 K HN 0.254 nan 8.250 nan 0.000 0.460 243 T N -2.419 112.073 114.554 -0.103 0.000 2.847 243 T HA 0.158 4.525 4.350 0.028 0.000 0.279 243 T C 1.203 175.886 174.700 -0.029 0.000 0.984 243 T CA -0.211 61.861 62.100 -0.047 0.000 0.988 243 T CB 0.636 69.492 68.868 -0.021 0.000 1.040 243 T HN 0.414 nan 8.240 nan 0.000 0.528 244 T N 1.353 115.900 114.554 -0.012 0.000 2.720 244 T HA -0.073 4.294 4.350 0.028 0.000 0.268 244 T C 2.401 177.110 174.700 0.014 0.000 1.037 244 T CA 1.524 63.624 62.100 -0.001 0.000 1.144 244 T CB -0.917 67.946 68.868 -0.009 0.000 0.864 244 T HN 0.811 nan 8.240 nan 0.000 0.444 245 A N 1.278 124.108 122.820 0.017 0.000 1.940 245 A HA -0.206 4.131 4.320 0.028 0.000 0.219 245 A C 2.284 179.902 177.584 0.057 0.000 1.176 245 A CA 1.702 53.761 52.037 0.036 0.000 0.631 245 A CB -0.670 18.353 19.000 0.039 0.000 0.814 245 A HN 0.563 nan 8.150 nan 0.000 0.446 246 Q N -0.697 119.137 119.800 0.057 0.000 2.079 246 Q HA -0.097 4.260 4.340 0.028 0.000 0.200 246 Q C 2.143 178.261 176.000 0.197 0.000 0.974 246 Q CA 1.552 57.416 55.803 0.100 0.000 0.840 246 Q CB -0.301 28.456 28.738 0.032 0.000 0.898 246 Q HN 0.500 nan 8.270 nan 0.000 0.430 247 V N 1.061 121.066 119.914 0.151 0.000 2.343 247 V HA -0.259 3.878 4.120 0.028 0.000 0.247 247 V C 2.113 178.286 176.094 0.132 0.000 1.051 247 V CA 1.560 63.968 62.300 0.181 0.000 1.036 247 V CB -0.440 31.442 31.823 0.099 0.000 0.654 247 V HN 0.364 nan 8.190 nan 0.000 0.451 248 L N -0.954 120.326 121.223 0.095 0.000 2.201 248 L HA -0.105 4.252 4.340 0.028 0.000 0.212 248 L C 2.199 179.158 176.870 0.149 0.000 1.105 248 L CA 1.320 56.230 54.840 0.117 0.000 0.775 248 L CB -0.342 41.759 42.059 0.071 0.000 0.913 248 L HN 0.300 nan 8.230 nan 0.000 0.440 249 I N -0.926 119.700 120.570 0.093 0.000 2.400 249 I HA -0.166 4.021 4.170 0.028 0.000 0.248 249 I C 2.674 178.766 176.117 -0.042 0.000 1.109 249 I CA 0.435 61.754 61.300 0.031 0.000 1.425 249 I CB -0.081 37.922 38.000 0.005 0.000 1.094 249 I HN 0.125 nan 8.210 nan 0.000 0.425 250 R N 1.168 121.639 120.500 -0.047 0.000 2.092 250 R HA -0.200 4.157 4.340 0.028 0.000 0.231 250 R C 2.155 178.395 176.300 -0.099 0.000 1.119 250 R CA 1.490 57.470 56.100 -0.200 0.000 0.970 250 R CB -0.845 29.228 30.300 -0.379 0.000 0.864 250 R HN 0.266 nan 8.270 nan 0.000 0.440 251 F N 2.507 122.379 119.950 -0.130 0.000 2.043 251 F HA -0.088 4.456 4.527 0.029 0.000 0.297 251 F C -1.002 174.739 175.800 -0.100 0.000 1.121 251 F CA 1.342 59.281 58.000 -0.102 0.000 1.199 251 F CB -1.183 37.787 39.000 -0.050 0.000 0.968 251 F HN 0.094 nan 8.300 nan 0.000 0.478 252 P HA -0.189 nan 4.420 nan 0.000 0.218 252 P C 1.910 179.061 177.300 -0.249 0.000 1.149 252 P CA 1.972 64.855 63.100 -0.362 0.000 0.817 252 P CB -0.411 31.172 31.700 -0.195 0.000 0.785 253 M N -0.527 118.951 119.600 -0.202 0.000 2.149 253 M HA -0.161 4.336 4.480 0.028 0.000 0.261 253 M C 2.158 178.343 176.300 -0.192 0.000 1.064 253 M CA 1.787 56.968 55.300 -0.199 0.000 1.102 253 M CB -0.872 31.570 32.600 -0.263 0.000 1.369 253 M HN -0.026 nan 8.290 nan 0.000 0.408 254 Q N -0.153 119.525 119.800 -0.204 0.000 2.444 254 Q HA 0.007 4.364 4.340 0.028 0.000 0.206 254 Q C 1.063 176.963 176.000 -0.167 0.000 0.948 254 Q CA 0.383 56.084 55.803 -0.170 0.000 0.946 254 Q CB 0.148 28.798 28.738 -0.148 0.000 1.027 254 Q HN 0.512 nan 8.270 nan 0.000 0.513 255 R N 0.563 120.934 120.500 -0.216 0.000 2.388 255 R HA 0.108 4.465 4.340 0.028 0.000 0.247 255 R C -0.161 176.045 176.300 -0.157 0.000 0.931 255 R CA -0.153 55.823 56.100 -0.207 0.000 1.082 255 R CB 0.276 30.396 30.300 -0.301 0.000 1.135 255 R HN 0.135 nan 8.270 nan 0.000 0.525 256 N N 0.812 119.431 118.700 -0.136 0.000 2.747 256 N HA -0.166 4.591 4.740 0.028 0.000 0.249 256 N C -0.741 174.707 175.510 -0.103 0.000 1.107 256 N CA 0.972 53.958 53.050 -0.107 0.000 0.707 256 N CB -1.310 37.123 38.487 -0.089 0.000 1.054 256 N HN 0.274 nan 8.380 nan 0.000 0.555 257 L N -0.361 120.789 121.223 -0.121 0.000 2.375 257 L HA 0.558 4.915 4.340 0.028 0.000 0.268 257 L C 0.973 177.800 176.870 -0.071 0.000 1.058 257 L CA -1.063 53.718 54.840 -0.099 0.000 0.803 257 L CB 1.125 43.109 42.059 -0.124 0.000 1.212 257 L HN -0.258 nan 8.230 nan 0.000 0.451 258 V N 1.835 121.729 119.914 -0.033 0.000 2.607 258 V HA 0.382 4.519 4.120 0.028 0.000 0.289 258 V C -0.020 176.095 176.094 0.036 0.000 1.053 258 V CA -0.376 61.934 62.300 0.018 0.000 0.996 258 V CB 1.937 33.795 31.823 0.058 0.000 0.995 258 V HN 0.473 nan 8.190 nan 0.000 0.476 259 V N 6.302 126.245 119.914 0.049 0.000 2.841 259 V HA 0.642 4.779 4.120 0.028 0.000 0.310 259 V C -0.559 175.577 176.094 0.070 0.000 1.090 259 V CA -0.578 61.754 62.300 0.054 0.000 0.930 259 V CB 2.100 33.931 31.823 0.013 0.000 1.014 259 V HN 0.806 nan 8.190 nan 0.000 0.425 260 I N 3.842 124.472 120.570 0.100 0.000 2.948 260 I HA 0.532 4.719 4.170 0.028 0.000 0.308 260 I C -2.644 173.552 176.117 0.132 0.000 1.478 260 I CA -1.736 59.615 61.300 0.086 0.000 0.843 260 I CB 1.319 39.362 38.000 0.070 0.000 2.100 260 I HN 0.370 nan 8.210 nan 0.000 0.625 261 P HA 0.019 nan 4.420 nan 0.000 0.268 261 P C -0.586 176.783 177.300 0.116 0.000 1.204 261 P CA 0.122 63.306 63.100 0.140 0.000 0.768 261 P CB 1.165 32.953 31.700 0.146 0.000 0.842 262 K N 2.176 122.624 120.400 0.080 0.000 2.156 262 K HA 0.473 4.810 4.320 0.028 0.000 0.271 262 K C -0.853 175.747 176.600 -0.000 0.000 0.995 262 K CA -0.345 55.957 56.287 0.026 0.000 0.890 262 K CB 0.885 33.385 32.500 0.000 0.000 1.073 262 K HN 0.488 nan 8.250 nan 0.000 0.454 263 S N 2.108 117.791 115.700 -0.029 0.000 2.537 263 S HA 0.327 4.814 4.470 0.028 0.000 0.271 263 S C -0.273 174.290 174.600 -0.062 0.000 1.148 263 S CA -0.521 57.657 58.200 -0.038 0.000 0.868 263 S CB 1.149 64.345 63.200 -0.006 0.000 1.115 263 S HN 0.412 nan 8.310 nan 0.000 0.461 264 V N 0.787 120.665 119.914 -0.059 0.000 3.427 264 V HA 0.452 4.589 4.120 0.028 0.000 0.305 264 V C 0.248 176.316 176.094 -0.043 0.000 1.412 264 V CA -0.029 62.236 62.300 -0.057 0.000 1.086 264 V CB -0.019 31.769 31.823 -0.058 0.000 0.964 264 V HN 0.700 nan 8.190 nan 0.000 0.439 265 T N 3.459 117.994 114.554 -0.033 0.000 2.738 265 T HA 0.378 4.745 4.350 0.028 0.000 0.298 265 T C -1.722 172.973 174.700 -0.009 0.000 0.962 265 T CA -0.789 61.299 62.100 -0.019 0.000 0.972 265 T CB 1.589 70.450 68.868 -0.013 0.000 0.928 265 T HN 0.182 nan 8.240 nan 0.000 0.474 266 P HA -0.190 nan 4.420 nan 0.000 0.216 266 P C 1.560 178.875 177.300 0.024 0.000 1.154 266 P CA 0.836 63.936 63.100 0.001 0.000 0.865 266 P CB 0.283 31.983 31.700 -0.001 0.000 0.789 267 E N -0.056 120.158 120.200 0.024 0.000 2.106 267 E HA -0.193 4.174 4.350 0.028 0.000 0.192 267 E C 1.975 178.607 176.600 0.054 0.000 0.984 267 E CA 1.043 57.465 56.400 0.036 0.000 0.806 267 E CB -0.088 29.627 29.700 0.024 0.000 0.750 267 E HN 0.195 nan 8.360 nan 0.000 0.458 268 R N 0.001 120.529 120.500 0.046 0.000 2.090 268 R HA 0.017 4.374 4.340 0.028 0.000 0.228 268 R C 2.649 179.015 176.300 0.110 0.000 1.110 268 R CA 1.039 57.178 56.100 0.064 0.000 0.973 268 R CB -0.250 30.074 30.300 0.040 0.000 0.869 268 R HN 0.214 nan 8.270 nan 0.000 0.440 269 I N 0.979 121.604 120.570 0.090 0.000 2.151 269 I HA -0.338 3.849 4.170 0.028 0.000 0.243 269 I C 2.632 178.929 176.117 0.300 0.000 1.080 269 I CA 1.590 62.973 61.300 0.139 0.000 1.339 269 I CB -0.430 37.563 38.000 -0.011 0.000 1.039 269 I HN 0.212 nan 8.210 nan 0.000 0.409 270 A N 0.172 123.113 122.820 0.202 0.000 1.877 270 A HA -0.274 4.063 4.320 0.028 0.000 0.216 270 A C 2.326 180.049 177.584 0.231 0.000 1.186 270 A CA 1.933 54.102 52.037 0.221 0.000 0.620 270 A CB -0.724 18.355 19.000 0.132 0.000 0.822 270 A HN 0.542 nan 8.150 nan 0.000 0.443 271 E N 0.018 120.318 120.200 0.167 0.000 2.085 271 E HA -0.265 4.102 4.350 0.028 0.000 0.194 271 E C 1.473 178.166 176.600 0.155 0.000 0.994 271 E CA 1.606 58.085 56.400 0.131 0.000 0.801 271 E CB -0.204 29.548 29.700 0.087 0.000 0.743 271 E HN 0.541 nan 8.360 nan 0.000 0.453 272 N N -0.332 118.490 118.700 0.203 0.000 2.396 272 N HA -0.109 4.648 4.740 0.028 0.000 0.180 272 N C 1.157 176.775 175.510 0.180 0.000 1.028 272 N CA 0.613 53.781 53.050 0.196 0.000 0.893 272 N CB -0.277 38.365 38.487 0.258 0.000 0.967 272 N HN 0.221 nan 8.380 nan 0.000 0.440 273 F N 1.210 121.200 119.950 0.065 0.000 2.710 273 F HA 0.162 4.706 4.527 0.028 0.000 0.298 273 F C 0.472 176.330 175.800 0.095 0.000 1.137 273 F CA 0.315 58.288 58.000 -0.046 0.000 1.444 273 F CB 0.292 39.204 39.000 -0.148 0.000 1.111 273 F HN -0.217 nan 8.300 nan 0.000 0.580 274 K N 1.027 121.516 120.400 0.149 0.000 2.518 274 K HA 0.197 4.534 4.320 0.028 0.000 0.244 274 K C 0.363 177.017 176.600 0.089 0.000 1.232 274 K CA 0.040 56.408 56.287 0.135 0.000 1.189 274 K CB 0.252 32.839 32.500 0.144 0.000 1.737 274 K HN 0.178 nan 8.250 nan 0.000 0.333 275 V N -2.783 117.102 119.914 -0.049 0.000 3.337 275 V HA 0.215 4.352 4.120 0.028 0.000 0.307 275 V C 0.455 176.316 176.094 -0.388 0.000 1.505 275 V CA -0.196 62.029 62.300 -0.125 0.000 1.072 275 V CB -0.544 31.084 31.823 -0.325 0.000 0.929 275 V HN 0.291 nan 8.190 nan 0.000 0.455 276 F N 2.558 122.436 119.950 -0.120 0.000 2.693 276 F HA 0.353 4.897 4.527 0.028 0.000 0.303 276 F C 1.390 177.153 175.800 -0.062 0.000 1.097 276 F CA 0.256 58.167 58.000 -0.148 0.000 1.330 276 F CB 0.480 39.369 39.000 -0.185 0.000 1.067 276 F HN 0.397 nan 8.300 nan 0.000 0.565 277 D N -0.353 120.147 120.400 0.167 0.000 2.501 277 D HA 0.110 4.767 4.640 0.028 0.000 0.224 277 D C -0.112 176.333 176.300 0.241 0.000 1.202 277 D CA -0.108 53.993 54.000 0.169 0.000 0.829 277 D CB -0.591 40.304 40.800 0.159 0.000 1.023 277 D HN 0.177 nan 8.370 nan 0.000 0.499 278 F N -1.019 118.909 119.950 -0.038 0.000 2.686 278 F HA 0.743 5.287 4.527 0.028 0.000 0.311 278 F C -1.557 174.183 175.800 -0.099 0.000 1.128 278 F CA -1.428 56.541 58.000 -0.052 0.000 0.946 278 F CB 1.442 40.405 39.000 -0.061 0.000 1.336 278 F HN -0.181 nan 8.300 nan 0.000 0.457 279 E N 2.300 122.403 120.200 -0.163 0.000 2.224 279 E HA 0.555 4.922 4.350 0.028 0.000 0.265 279 E C -1.714 174.752 176.600 -0.222 0.000 0.878 279 E CA -0.783 55.449 56.400 -0.281 0.000 0.759 279 E CB 1.732 31.375 29.700 -0.094 0.000 1.164 279 E HN 0.829 nan 8.360 nan 0.000 0.414 280 L N 3.202 124.242 121.223 -0.304 0.000 2.397 280 L HA 0.244 4.601 4.340 0.028 0.000 0.271 280 L C 0.670 177.543 176.870 0.004 0.000 1.148 280 L CA -0.400 54.361 54.840 -0.132 0.000 0.825 280 L CB 1.037 43.044 42.059 -0.087 0.000 1.117 280 L HN 0.618 nan 8.230 nan 0.000 0.456 281 S N 0.593 116.357 115.700 0.106 0.000 2.600 281 S HA 0.031 4.518 4.470 0.028 0.000 0.265 281 S C 1.208 175.834 174.600 0.043 0.000 1.325 281 S CA -0.113 58.132 58.200 0.076 0.000 1.002 281 S CB 1.485 64.743 63.200 0.096 0.000 0.921 281 S HN 0.674 nan 8.310 nan 0.000 0.554 282 S N 0.160 115.875 115.700 0.025 0.000 2.383 282 S HA -0.244 4.243 4.470 0.028 0.000 0.229 282 S C 1.941 176.551 174.600 0.017 0.000 1.030 282 S CA 1.874 60.083 58.200 0.015 0.000 1.002 282 S CB -0.749 62.455 63.200 0.005 0.000 0.829 282 S HN 0.836 nan 8.310 nan 0.000 0.467 283 Q N 0.089 119.901 119.800 0.021 0.000 2.079 283 Q HA -0.140 4.217 4.340 0.028 0.000 0.200 283 Q C 1.513 177.517 176.000 0.007 0.000 0.974 283 Q CA 1.789 57.599 55.803 0.012 0.000 0.840 283 Q CB -0.223 28.526 28.738 0.017 0.000 0.898 283 Q HN 0.505 nan 8.270 nan 0.000 0.430 284 D N 0.050 120.471 120.400 0.036 0.000 2.104 284 D HA -0.192 4.465 4.640 0.028 0.000 0.194 284 D C 1.925 178.214 176.300 -0.020 0.000 0.994 284 D CA 1.251 55.269 54.000 0.031 0.000 0.830 284 D CB -0.095 40.772 40.800 0.111 0.000 0.959 284 D HN 0.335 nan 8.370 nan 0.000 0.452 285 M N 0.365 119.984 119.600 0.032 0.000 2.086 285 M HA -0.106 4.391 4.480 0.028 0.000 0.261 285 M C 2.270 178.603 176.300 0.056 0.000 1.067 285 M CA 1.217 56.579 55.300 0.102 0.000 1.116 285 M CB -1.368 31.297 32.600 0.109 0.000 1.348 285 M HN -0.049 nan 8.290 nan 0.000 0.407 286 T N 0.527 115.083 114.554 0.003 0.000 2.821 286 T HA -0.095 4.272 4.350 0.028 0.000 0.267 286 T C 1.815 176.448 174.700 -0.111 0.000 1.046 286 T CA 1.786 63.870 62.100 -0.027 0.000 1.139 286 T CB -0.247 68.611 68.868 -0.017 0.000 0.871 286 T HN 0.419 nan 8.240 nan 0.000 0.454 287 T N 2.353 116.814 114.554 -0.155 0.000 2.746 287 T HA 0.046 4.413 4.350 0.028 0.000 0.267 287 T C 1.947 176.217 174.700 -0.717 0.000 1.039 287 T CA 0.858 62.778 62.100 -0.301 0.000 1.142 287 T CB -0.388 68.372 68.868 -0.181 0.000 0.866 287 T HN 0.261 nan 8.240 nan 0.000 0.444 288 L N 0.352 121.208 121.223 -0.610 0.000 2.093 288 L HA 0.002 4.359 4.340 0.028 0.000 0.208 288 L C 2.415 178.946 176.870 -0.566 0.000 1.085 288 L CA 0.956 55.277 54.840 -0.865 0.000 0.755 288 L CB -0.537 40.878 42.059 -1.074 0.000 0.904 288 L HN 0.243 nan 8.230 nan 0.000 0.435 289 L N -0.430 120.685 121.223 -0.180 0.000 2.131 289 L HA -0.180 4.177 4.340 0.028 0.000 0.210 289 L C 2.736 179.587 176.870 -0.030 0.000 1.092 289 L CA 1.375 56.243 54.840 0.047 0.000 0.759 289 L CB -0.507 41.607 42.059 0.092 0.000 0.903 289 L HN 0.400 nan 8.230 nan 0.000 0.435 290 S N -1.302 114.297 115.700 -0.168 0.000 2.515 290 S HA -0.145 4.343 4.470 0.028 0.000 0.231 290 S C 1.534 176.208 174.600 0.123 0.000 0.987 290 S CA 0.420 58.591 58.200 -0.048 0.000 0.936 290 S CB -0.415 62.750 63.200 -0.058 0.000 0.766 290 S HN 0.383 nan 8.310 nan 0.000 0.528 291 Y N 2.041 122.398 120.300 0.095 0.000 2.529 291 Y HA 0.371 4.938 4.550 0.028 0.000 0.290 291 Y C 0.926 176.968 175.900 0.236 0.000 1.177 291 Y CA -1.696 56.501 58.100 0.162 0.000 1.305 291 Y CB -1.657 36.925 38.460 0.203 0.000 1.047 291 Y HN 0.342 nan 8.280 nan 0.000 0.522 292 N N 2.297 121.183 118.700 0.310 0.000 2.357 292 N HA -0.079 4.678 4.740 0.028 0.000 0.257 292 N C 0.720 176.367 175.510 0.228 0.000 1.250 292 N CA 0.317 53.532 53.050 0.275 0.000 0.862 292 N CB 0.383 38.975 38.487 0.176 0.000 1.066 292 N HN 0.410 nan 8.380 nan 0.000 0.468 293 R N 1.421 122.071 120.500 0.250 0.000 2.569 293 R HA 0.296 4.653 4.340 0.028 0.000 0.422 293 R C -0.415 176.009 176.300 0.208 0.000 0.980 293 R CA -0.622 55.580 56.100 0.169 0.000 1.164 293 R CB -0.406 29.934 30.300 0.067 0.000 1.520 293 R HN 0.402 nan 8.270 nan 0.000 0.567 294 N N 0.717 119.551 118.700 0.222 0.000 2.740 294 N HA -0.211 4.546 4.740 0.028 0.000 0.248 294 N C -1.396 174.263 175.510 0.249 0.000 1.062 294 N CA 1.286 54.446 53.050 0.184 0.000 0.704 294 N CB -1.093 37.473 38.487 0.130 0.000 0.968 294 N HN 0.522 nan 8.380 nan 0.000 0.547 295 W N 1.659 123.059 121.300 0.166 0.000 2.335 295 W HA 0.358 5.036 4.660 0.031 0.000 0.307 295 W C 0.144 176.820 176.519 0.263 0.000 1.117 295 W CA -0.573 56.894 57.345 0.204 0.000 1.228 295 W CB 0.625 30.223 29.460 0.229 0.000 1.240 295 W HN -0.037 nan 8.180 nan 0.000 0.468 296 R N 5.053 125.271 120.500 -0.469 0.000 2.445 296 R HA 0.311 4.668 4.340 0.028 0.000 0.308 296 R C 0.549 176.465 176.300 -0.640 0.000 0.961 296 R CA -0.717 55.123 56.100 -0.434 0.000 0.862 296 R CB 1.996 32.132 30.300 -0.274 0.000 1.144 296 R HN 0.452 nan 8.270 nan 0.000 0.447 297 V N 1.055 120.749 119.914 -0.367 0.000 2.358 297 V HA -0.154 3.983 4.120 0.028 0.000 0.246 297 V C 0.685 177.035 176.094 0.427 0.000 1.047 297 V CA 1.317 63.632 62.300 0.025 0.000 1.035 297 V CB 0.124 32.111 31.823 0.273 0.000 0.658 297 V HN 0.770 nan 8.190 nan 0.000 0.452 298 C N 1.468 120.999 119.300 0.385 0.000 2.258 298 C HA 0.809 5.286 4.460 0.028 0.000 0.321 298 C C 0.405 175.661 174.990 0.444 0.000 1.168 298 C CA -0.585 58.745 59.018 0.520 0.000 1.531 298 C CB -0.574 27.602 27.740 0.727 0.000 2.095 298 C HN 0.513 nan 8.230 nan 0.000 0.449 299 A N 4.601 127.572 122.820 0.253 0.000 2.839 299 A HA 0.528 4.865 4.320 0.028 0.000 0.303 299 A C -0.801 176.862 177.584 0.132 0.000 1.181 299 A CA -0.319 51.920 52.037 0.337 0.000 0.808 299 A CB 0.055 19.222 19.000 0.278 0.000 1.391 299 A HN 0.773 nan 8.150 nan 0.000 0.433 300 L N 2.214 123.456 121.223 0.032 0.000 2.331 300 L HA 0.234 4.591 4.340 0.028 0.000 0.278 300 L C 1.631 178.443 176.870 -0.098 0.000 1.106 300 L CA -0.712 54.049 54.840 -0.132 0.000 0.824 300 L CB 1.065 43.016 42.059 -0.180 0.000 1.142 300 L HN 0.748 nan 8.230 nan 0.000 0.443 301 L N 2.984 124.119 121.223 -0.147 0.000 2.079 301 L HA -0.234 4.123 4.340 0.028 0.000 0.210 301 L C 2.608 179.387 176.870 -0.151 0.000 1.081 301 L CA 2.175 56.931 54.840 -0.141 0.000 0.752 301 L CB -0.312 41.676 42.059 -0.118 0.000 0.896 301 L HN 0.911 nan 8.230 nan 0.000 0.433 302 S N -2.840 112.777 115.700 -0.139 0.000 2.469 302 S HA -0.173 4.314 4.470 0.028 0.000 0.238 302 S C 1.659 176.190 174.600 -0.115 0.000 0.998 302 S CA 1.038 59.166 58.200 -0.121 0.000 0.957 302 S CB -1.231 61.898 63.200 -0.118 0.000 0.764 302 S HN 0.528 nan 8.310 nan 0.000 0.514 303 C N 2.272 121.504 119.300 -0.112 0.000 3.038 303 C HA 0.313 4.790 4.460 0.028 0.000 0.279 303 C C 2.569 177.427 174.990 -0.221 0.000 1.276 303 C CA 0.081 59.058 59.018 -0.068 0.000 1.697 303 C CB -1.292 26.476 27.740 0.046 0.000 2.032 303 C HN 0.825 nan 8.230 nan 0.000 0.636 304 T N -2.406 111.870 114.554 -0.462 0.000 3.113 304 T HA -0.051 4.316 4.350 0.028 0.000 0.263 304 T C 1.388 175.926 174.700 -0.271 0.000 1.143 304 T CA 1.323 62.926 62.100 -0.828 0.000 1.090 304 T CB -0.205 68.329 68.868 -0.556 0.000 0.922 304 T HN 0.367 nan 8.240 nan 0.000 0.521 305 S N -0.076 115.561 115.700 -0.105 0.000 2.539 305 S HA 0.151 4.638 4.470 0.028 0.000 0.221 305 S C 0.442 175.072 174.600 0.050 0.000 0.987 305 S CA -0.605 57.590 58.200 -0.008 0.000 0.929 305 S CB -0.256 62.916 63.200 -0.047 0.000 0.832 305 S HN 0.648 nan 8.310 nan 0.000 0.492 306 H N 3.309 122.368 119.070 -0.018 0.000 2.897 306 H HA 0.051 4.621 4.556 0.024 0.000 0.347 306 H C 1.315 176.677 175.328 0.056 0.000 1.068 306 H CA 0.765 56.824 56.048 0.017 0.000 1.426 306 H CB 0.778 30.562 29.762 0.038 0.000 1.410 306 H HN 0.266 nan 8.280 nan 0.000 0.597 307 K N 2.754 123.221 120.400 0.112 0.000 2.280 307 K HA -0.098 4.239 4.320 0.028 0.000 0.202 307 K C -0.008 176.685 176.600 0.155 0.000 1.047 307 K CA 1.745 58.098 56.287 0.110 0.000 0.942 307 K CB 0.386 32.893 32.500 0.012 0.000 0.739 307 K HN 0.413 nan 8.250 nan 0.000 0.457 308 D N -0.292 120.243 120.400 0.225 0.000 2.433 308 D HA -0.018 4.639 4.640 0.028 0.000 0.211 308 D C -0.517 175.734 176.300 -0.082 0.000 1.114 308 D CA -0.335 53.691 54.000 0.045 0.000 0.837 308 D CB -0.085 40.720 40.800 0.008 0.000 0.984 308 D HN 0.152 nan 8.370 nan 0.000 0.505 309 Y N 4.086 124.310 120.300 -0.127 0.000 2.881 309 Y HA -0.023 4.542 4.550 0.025 0.000 0.335 309 Y C -1.299 174.339 175.900 -0.437 0.000 1.263 309 Y CA -0.952 56.959 58.100 -0.315 0.000 1.572 309 Y CB 0.932 39.191 38.460 -0.334 0.000 1.237 309 Y HN -0.069 nan 8.280 nan 0.000 0.568 310 P HA -0.027 nan 4.420 nan 0.000 0.245 310 P C -0.050 176.819 177.300 -0.718 0.000 1.203 310 P CA 0.874 63.435 63.100 -0.898 0.000 0.792 310 P CB 0.236 31.324 31.700 -1.020 0.000 0.997 311 F N -0.830 118.629 119.950 -0.818 0.000 2.750 311 F HA 0.254 4.801 4.527 0.034 0.000 0.297 311 F C 1.942 177.736 175.800 -0.010 0.000 1.138 311 F CA -0.716 57.089 58.000 -0.325 0.000 1.346 311 F CB -0.872 37.968 39.000 -0.266 0.000 0.965 311 F HN -0.048 nan 8.300 nan 0.000 0.514 312 H N -0.809 118.419 119.070 0.264 0.000 2.355 312 H HA 0.052 4.624 4.556 0.027 0.000 0.303 312 H C 1.078 176.487 175.328 0.135 0.000 1.061 312 H CA 0.570 56.757 56.048 0.230 0.000 1.368 312 H CB -0.024 29.849 29.762 0.184 0.000 1.412 312 H HN 0.116 nan 8.280 nan 0.000 0.523 313 E N 1.460 121.773 120.200 0.189 0.000 2.436 313 E HA -0.102 4.265 4.350 0.028 0.000 0.262 313 E C 1.434 178.097 176.600 0.105 0.000 1.063 313 E CA 0.205 56.651 56.400 0.077 0.000 0.944 313 E CB 1.011 30.683 29.700 -0.046 0.000 0.950 313 E HN 0.527 nan 8.360 nan 0.000 0.444 314 E N 2.413 122.670 120.200 0.095 0.000 2.058 314 E HA -0.181 4.186 4.350 0.028 0.000 0.194 314 E C 0.399 177.173 176.600 0.291 0.000 0.997 314 E CA 1.236 57.755 56.400 0.199 0.000 0.801 314 E CB 0.041 29.913 29.700 0.288 0.000 0.746 314 E HN 0.363 nan 8.360 nan 0.000 0.450 315 F N 0.000 120.015 119.950 0.108 0.000 2.286 315 F HA 0.000 4.545 4.527 0.031 0.000 0.279 315 F CA 0.000 58.064 58.000 0.107 0.000 1.383 315 F CB 0.000 39.032 39.000 0.053 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574