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 3q67_1_B 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 SYNRNWRVSA 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 0.000 176.339 176.300 0.065 0.000 1.140 0 M CA 0.000 55.312 55.300 0.021 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 A N 2.212 125.047 122.820 0.026 0.000 2.511 1 A HA 0.483 4.812 4.320 0.015 0.000 0.242 1 A C 1.070 178.685 177.584 0.051 0.000 1.069 1 A CA 0.541 52.587 52.037 0.015 0.000 0.763 1 A CB 0.073 19.069 19.000 -0.006 0.000 1.001 1 A HN 1.398 nan 8.150 nan 0.000 0.498 2 S N 2.218 117.921 115.700 0.006 0.000 2.527 2 S HA 0.096 4.575 4.470 0.015 0.000 0.222 2 S C 0.742 175.357 174.600 0.025 0.000 0.985 2 S CA 0.265 58.474 58.200 0.016 0.000 0.921 2 S CB -0.031 63.042 63.200 -0.210 0.000 0.772 2 S HN 0.721 nan 8.310 nan 0.000 0.529 3 R N -0.241 120.256 120.500 -0.005 0.000 2.837 3 R HA 0.696 5.045 4.340 0.015 0.000 0.271 3 R C -1.456 174.819 176.300 -0.041 0.000 0.993 3 R CA -0.735 55.346 56.100 -0.031 0.000 0.931 3 R CB 1.879 32.157 30.300 -0.037 0.000 1.206 3 R HN 0.294 nan 8.270 nan 0.000 0.474 4 I N 2.000 122.526 120.570 -0.072 0.000 2.509 4 I HA 0.287 4.466 4.170 0.015 0.000 0.293 4 I C -1.151 174.925 176.117 -0.067 0.000 1.020 4 I CA -1.274 59.987 61.300 -0.066 0.000 1.088 4 I CB 1.630 39.587 38.000 -0.070 0.000 1.267 4 I HN 0.435 nan 8.210 nan 0.000 0.430 5 L N 8.080 129.279 121.223 -0.041 0.000 2.360 5 L HA 0.382 4.731 4.340 0.015 0.000 0.276 5 L C -0.833 176.025 176.870 -0.021 0.000 1.121 5 L CA 0.339 55.165 54.840 -0.024 0.000 0.845 5 L CB 0.517 42.567 42.059 -0.014 0.000 1.143 5 L HN 0.493 nan 8.230 nan 0.000 0.452 6 L N 4.569 125.789 121.223 -0.004 0.000 2.439 6 L HA 0.318 4.667 4.340 0.015 0.000 0.259 6 L C 1.478 178.363 176.870 0.024 0.000 1.129 6 L CA -0.264 54.584 54.840 0.014 0.000 0.803 6 L CB 0.635 42.722 42.059 0.048 0.000 1.161 6 L HN 0.777 nan 8.230 nan 0.000 0.462 7 N N 0.252 118.970 118.700 0.031 0.000 2.571 7 N HA -0.149 4.600 4.740 0.015 0.000 0.189 7 N C 0.614 176.157 175.510 0.055 0.000 1.154 7 N CA 0.444 53.516 53.050 0.037 0.000 0.907 7 N CB -0.191 38.317 38.487 0.035 0.000 0.977 7 N HN 0.697 nan 8.380 nan 0.000 0.449 8 N N 0.106 118.841 118.700 0.057 0.000 2.280 8 N HA 0.071 4.820 4.740 0.015 0.000 0.192 8 N C 1.180 176.713 175.510 0.038 0.000 1.109 8 N CA 0.738 53.819 53.050 0.053 0.000 0.855 8 N CB 0.153 38.661 38.487 0.035 0.000 0.974 8 N HN 0.354 nan 8.380 nan 0.000 0.482 9 G N -0.966 107.855 108.800 0.036 0.000 2.175 9 G HA2 -0.168 3.801 3.960 0.015 0.000 0.244 9 G HA3 -0.168 3.801 3.960 0.015 0.000 0.244 9 G C 0.212 175.131 174.900 0.033 0.000 0.982 9 G CA 0.208 45.324 45.100 0.027 0.000 0.641 9 G HN 0.811 nan 8.290 nan 0.000 0.527 10 A N -0.120 122.733 122.820 0.055 0.000 2.286 10 A HA 0.757 5.086 4.320 0.015 0.000 0.286 10 A C 0.332 177.964 177.584 0.080 0.000 1.097 10 A CA -0.102 51.988 52.037 0.090 0.000 0.821 10 A CB 0.664 19.756 19.000 0.154 0.000 1.076 10 A HN 0.321 nan 8.150 nan 0.000 0.490 11 K N 0.725 121.174 120.400 0.081 0.000 2.206 11 K HA 0.471 4.800 4.320 0.015 0.000 0.264 11 K C -0.908 175.645 176.600 -0.078 0.000 0.967 11 K CA -0.071 56.219 56.287 0.006 0.000 0.844 11 K CB 1.785 34.290 32.500 0.008 0.000 1.099 11 K HN 0.759 nan 8.250 nan 0.000 0.441 12 M N 4.600 124.024 119.600 -0.294 0.000 2.227 12 M HA 0.346 4.835 4.480 0.015 0.000 0.335 12 M C -2.532 173.506 176.300 -0.437 0.000 1.053 12 M CA -2.078 52.742 55.300 -0.801 0.000 0.973 12 M CB 1.643 33.695 32.600 -0.914 0.000 1.623 12 M HN 0.198 nan 8.290 nan 0.000 0.434 13 P HA 0.029 nan 4.420 nan 0.000 0.267 13 P C 0.556 177.891 177.300 0.058 0.000 1.205 13 P CA 0.080 63.160 63.100 -0.033 0.000 0.765 13 P CB 0.182 31.962 31.700 0.133 0.000 0.828 14 I N 1.024 121.642 120.570 0.080 0.000 2.830 14 I HA 0.040 4.219 4.170 0.015 0.000 0.263 14 I C 0.223 176.414 176.117 0.124 0.000 1.230 14 I CA 1.038 62.385 61.300 0.080 0.000 1.480 14 I CB -0.107 37.914 38.000 0.036 0.000 1.095 14 I HN 0.100 nan 8.210 nan 0.000 0.455 15 L N 2.162 123.499 121.223 0.190 0.000 2.325 15 L HA 0.846 5.195 4.340 0.015 0.000 0.281 15 L C -0.070 176.928 176.870 0.212 0.000 1.004 15 L CA -0.208 54.725 54.840 0.154 0.000 0.823 15 L CB 1.296 43.415 42.059 0.099 0.000 1.236 15 L HN 0.139 nan 8.230 nan 0.000 0.415 16 G N 3.723 112.551 108.800 0.046 0.000 2.630 16 G HA2 0.549 4.518 3.960 0.015 0.000 0.296 16 G HA3 0.549 4.518 3.960 0.015 0.000 0.296 16 G C -1.969 172.999 174.900 0.113 0.000 1.285 16 G CA -0.767 44.222 45.100 -0.186 0.000 0.958 16 G HN 0.587 nan 8.290 nan 0.000 0.479 17 L N 1.433 122.685 121.223 0.049 0.000 2.264 17 L HA 0.699 5.048 4.340 0.015 0.000 0.289 17 L C 0.811 177.666 176.870 -0.024 0.000 1.044 17 L CA -0.254 54.550 54.840 -0.060 0.000 0.807 17 L CB 0.848 42.730 42.059 -0.294 0.000 1.192 17 L HN 0.626 nan 8.230 nan 0.000 0.425 18 G N 1.986 110.797 108.800 0.018 0.000 2.476 18 G HA2 0.425 4.394 3.960 0.015 0.000 0.269 18 G HA3 0.425 4.394 3.960 0.015 0.000 0.269 18 G C 0.378 175.297 174.900 0.033 0.000 1.195 18 G CA 0.294 45.430 45.100 0.061 0.000 0.843 18 G HN 0.799 nan 8.290 nan 0.000 0.545 19 T N -2.648 111.948 114.554 0.069 0.000 3.144 19 T HA 0.075 4.434 4.350 0.015 0.000 0.290 19 T C -0.069 174.581 174.700 -0.084 0.000 0.966 19 T CA -0.532 61.595 62.100 0.045 0.000 0.907 19 T CB -0.125 68.834 68.868 0.151 0.000 1.152 19 T HN 0.453 nan 8.240 nan 0.000 0.532 20 W N 3.756 124.705 121.300 -0.586 0.000 2.304 20 W HA 0.487 5.136 4.660 -0.019 0.000 0.313 20 W C 0.394 176.671 176.519 -0.403 0.000 1.323 20 W CA -0.697 56.069 57.345 -0.964 0.000 1.223 20 W CB 0.169 28.949 29.460 -1.132 0.000 1.237 20 W HN 0.400 nan 8.180 nan 0.000 0.535 21 K N 2.419 122.512 120.400 -0.511 0.000 3.467 21 K HA -0.173 4.156 4.320 0.015 0.000 0.309 21 K C 0.016 176.463 176.600 -0.256 0.000 1.350 21 K CA 0.931 56.924 56.287 -0.491 0.000 0.934 21 K CB -1.933 30.094 32.500 -0.787 0.000 1.312 21 K HN 0.366 nan 8.250 nan 0.000 0.461 22 S N 2.244 117.850 115.700 -0.156 0.000 2.400 22 S HA 0.269 4.748 4.470 0.015 0.000 0.295 22 S C -2.161 172.413 174.600 -0.044 0.000 1.113 22 S CA -1.016 57.131 58.200 -0.089 0.000 1.064 22 S CB 0.773 63.940 63.200 -0.055 0.000 0.990 22 S HN 0.000 nan 8.310 nan 0.000 0.502 23 P HA 0.126 nan 4.420 nan 0.000 0.269 23 P C -1.898 175.401 177.300 -0.001 0.000 1.209 23 P CA -1.225 61.863 63.100 -0.020 0.000 0.776 23 P CB 0.052 31.735 31.700 -0.029 0.000 0.876 24 P HA -0.151 nan 4.420 nan 0.000 0.216 24 P C 1.406 178.712 177.300 0.010 0.000 1.150 24 P CA 1.847 64.960 63.100 0.021 0.000 0.843 24 P CB -0.395 31.323 31.700 0.030 0.000 0.787 25 G N -1.062 107.741 108.800 0.004 0.000 2.848 25 G HA2 -0.157 3.812 3.960 0.015 0.000 0.208 25 G HA3 -0.157 3.812 3.960 0.015 0.000 0.208 25 G C 1.269 176.164 174.900 -0.007 0.000 1.152 25 G CA 0.284 45.384 45.100 -0.001 0.000 0.789 25 G HN 0.343 nan 8.290 nan 0.000 0.531 26 Q N -1.168 118.625 119.800 -0.012 0.000 2.245 26 Q HA 0.218 4.567 4.340 0.015 0.000 0.250 26 Q C 2.108 178.094 176.000 -0.022 0.000 0.830 26 Q CA -0.160 55.631 55.803 -0.020 0.000 0.950 26 Q CB 0.696 29.417 28.738 -0.028 0.000 1.124 26 Q HN 0.251 nan 8.270 nan 0.000 0.502 27 V N 0.761 120.665 119.914 -0.015 0.000 2.667 27 V HA -0.186 3.943 4.120 0.015 0.000 0.252 27 V C 1.795 177.879 176.094 -0.016 0.000 1.065 27 V CA 2.113 64.404 62.300 -0.016 0.000 1.083 27 V CB -0.103 31.722 31.823 0.003 0.000 0.692 27 V HN 0.380 nan 8.190 nan 0.000 0.468 28 T N -0.001 114.547 114.554 -0.010 0.000 2.708 28 T HA -0.192 4.167 4.350 0.015 0.000 0.266 28 T C 1.790 176.477 174.700 -0.021 0.000 1.037 28 T CA 1.870 63.963 62.100 -0.011 0.000 1.146 28 T CB -0.192 68.672 68.868 -0.006 0.000 0.865 28 T HN 0.558 nan 8.240 nan 0.000 0.435 29 E N 1.388 121.575 120.200 -0.022 0.000 2.110 29 E HA -0.007 4.352 4.350 0.015 0.000 0.193 29 E C 2.181 178.756 176.600 -0.040 0.000 0.988 29 E CA 1.248 57.632 56.400 -0.026 0.000 0.804 29 E CB -0.539 29.148 29.700 -0.022 0.000 0.745 29 E HN 0.427 nan 8.360 nan 0.000 0.458 30 A N -0.029 122.762 122.820 -0.049 0.000 1.877 30 A HA -0.152 4.177 4.320 0.015 0.000 0.216 30 A C 2.492 180.013 177.584 -0.105 0.000 1.186 30 A CA 1.761 53.752 52.037 -0.076 0.000 0.620 30 A CB -0.818 18.136 19.000 -0.077 0.000 0.822 30 A HN 0.197 nan 8.150 nan 0.000 0.443 31 V N 0.278 120.143 119.914 -0.082 0.000 2.358 31 V HA -0.257 3.872 4.120 0.015 0.000 0.246 31 V C 2.436 178.487 176.094 -0.070 0.000 1.047 31 V CA 2.232 64.481 62.300 -0.085 0.000 1.035 31 V CB -0.700 31.097 31.823 -0.044 0.000 0.658 31 V HN 0.523 nan 8.190 nan 0.000 0.452 32 K N -0.122 120.248 120.400 -0.048 0.000 2.032 32 K HA -0.154 4.175 4.320 0.015 0.000 0.209 32 K C 2.123 178.697 176.600 -0.043 0.000 1.048 32 K CA 1.569 57.834 56.287 -0.036 0.000 0.927 32 K CB -0.528 31.957 32.500 -0.026 0.000 0.712 32 K HN 0.343 nan 8.250 nan 0.000 0.441 33 V N 1.557 121.440 119.914 -0.052 0.000 2.287 33 V HA -0.283 3.846 4.120 0.015 0.000 0.248 33 V C 2.443 178.499 176.094 -0.063 0.000 1.053 33 V CA 2.070 64.341 62.300 -0.047 0.000 1.027 33 V CB -0.773 31.023 31.823 -0.044 0.000 0.646 33 V HN 0.378 nan 8.190 nan 0.000 0.447 34 A N -0.062 122.676 122.820 -0.135 0.000 1.883 34 A HA -0.212 4.117 4.320 0.015 0.000 0.217 34 A C 2.182 179.751 177.584 -0.026 0.000 1.186 34 A CA 2.170 54.078 52.037 -0.215 0.000 0.624 34 A CB -0.594 18.050 19.000 -0.594 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.444 35 I N -0.269 120.279 120.570 -0.037 0.000 2.226 35 I HA -0.236 3.943 4.170 0.015 0.000 0.245 35 I C 1.897 177.996 176.117 -0.030 0.000 1.100 35 I CA 1.459 62.755 61.300 -0.005 0.000 1.374 35 I CB -0.492 37.508 38.000 -0.001 0.000 1.057 35 I HN 0.241 nan 8.210 nan 0.000 0.413 36 D N 0.540 120.919 120.400 -0.035 0.000 2.123 36 D HA -0.145 4.504 4.640 0.015 0.000 0.196 36 D C 2.333 178.594 176.300 -0.065 0.000 0.992 36 D CA 1.138 55.116 54.000 -0.037 0.000 0.833 36 D CB -0.274 40.512 40.800 -0.024 0.000 0.954 36 D HN 0.120 nan 8.370 nan 0.000 0.455 37 V N -0.612 119.248 119.914 -0.090 0.000 2.515 37 V HA -0.006 4.123 4.120 0.015 0.000 0.250 37 V C 1.913 177.739 176.094 -0.447 0.000 1.058 37 V CA 1.780 63.977 62.300 -0.172 0.000 1.064 37 V CB -0.049 31.719 31.823 -0.092 0.000 0.675 37 V HN 0.493 nan 8.190 nan 0.000 0.461 38 G N -2.836 105.673 108.800 -0.485 0.000 2.370 38 G HA2 -0.154 3.815 3.960 0.015 0.000 0.174 38 G HA3 -0.154 3.815 3.960 0.015 0.000 0.174 38 G C -0.129 174.493 174.900 -0.464 0.000 1.002 38 G CA -0.447 44.336 45.100 -0.529 0.000 0.730 38 G HN 0.331 nan 8.290 nan 0.000 0.497 39 Y N 1.229 121.196 120.300 -0.554 0.000 2.610 39 Y HA 0.460 5.021 4.550 0.019 0.000 0.332 39 Y C 1.686 177.611 175.900 0.042 0.000 1.201 39 Y CA 0.300 58.357 58.100 -0.072 0.000 1.465 39 Y CB 0.629 39.076 38.460 -0.021 0.000 1.283 39 Y HN -0.015 nan 8.280 nan 0.000 0.563 40 R N 1.610 122.297 120.500 0.312 0.000 2.572 40 R HA 0.094 4.443 4.340 0.015 0.000 0.370 40 R C -0.785 175.728 176.300 0.356 0.000 1.005 40 R CA -0.099 56.156 56.100 0.258 0.000 1.146 40 R CB 0.042 30.460 30.300 0.197 0.000 1.390 40 R HN 0.806 nan 8.270 nan 0.000 0.553 41 H N 0.161 119.395 119.070 0.273 0.000 2.782 41 H HA 0.412 4.978 4.556 0.017 0.000 0.347 41 H C -1.145 174.335 175.328 0.254 0.000 1.038 41 H CA -0.668 55.552 56.048 0.286 0.000 1.255 41 H CB 1.448 31.352 29.762 0.237 0.000 1.623 41 H HN -0.176 nan 8.280 nan 0.000 0.525 42 I N 4.204 125.034 120.570 0.432 0.000 2.466 42 I HA 0.121 4.300 4.170 0.015 0.000 0.289 42 I C -0.477 175.807 176.117 0.279 0.000 1.026 42 I CA -0.548 60.879 61.300 0.210 0.000 1.078 42 I CB 1.485 39.565 38.000 0.133 0.000 1.249 42 I HN 0.726 nan 8.210 nan 0.000 0.429 43 D N 5.143 125.647 120.400 0.174 0.000 2.274 43 D HA 0.538 5.187 4.640 0.015 0.000 0.239 43 D C -0.811 175.628 176.300 0.231 0.000 1.104 43 D CA 0.120 54.255 54.000 0.225 0.000 0.840 43 D CB 0.984 41.902 40.800 0.197 0.000 1.100 43 D HN 0.518 nan 8.370 nan 0.000 0.477 44 C N 2.786 122.199 119.300 0.188 0.000 2.973 44 C HA 1.045 5.515 4.460 0.015 0.000 0.329 44 C C -0.396 174.541 174.990 -0.089 0.000 1.327 44 C CA -0.607 58.503 59.018 0.155 0.000 1.632 44 C CB 0.991 28.792 27.740 0.100 0.000 2.098 44 C HN 0.800 nan 8.230 nan 0.000 0.469 45 A N -0.824 121.801 122.820 -0.324 0.000 2.577 45 A HA 0.571 4.900 4.320 0.015 0.000 0.297 45 A C -0.009 177.388 177.584 -0.311 0.000 1.060 45 A CA -0.242 51.470 52.037 -0.542 0.000 0.697 45 A CB 0.154 18.385 19.000 -1.281 0.000 1.281 45 A HN 1.087 nan 8.150 nan 0.000 0.402 46 H N 1.589 120.559 119.070 -0.167 0.000 2.353 46 H HA -0.147 4.428 4.556 0.031 0.000 0.298 46 H C 1.615 176.819 175.328 -0.206 0.000 1.103 46 H CA 3.243 59.245 56.048 -0.077 0.000 1.293 46 H CB 0.250 30.033 29.762 0.035 0.000 1.372 46 H HN 0.508 nan 8.280 nan 0.000 0.501 47 V N 0.282 119.842 119.914 -0.589 0.000 2.913 47 V HA -0.202 3.927 4.120 0.015 0.000 0.260 47 V C 1.207 177.013 176.094 -0.479 0.000 1.098 47 V CA 1.332 62.953 62.300 -1.132 0.000 1.121 47 V CB -0.819 30.023 31.823 -1.636 0.000 0.714 47 V HN 0.518 nan 8.190 nan 0.000 0.487 48 Y N 0.087 120.260 120.300 -0.213 0.000 2.561 48 Y HA 0.139 4.716 4.550 0.044 0.000 0.291 48 Y C 1.732 177.633 175.900 0.002 0.000 1.141 48 Y CA -0.284 57.815 58.100 -0.002 0.000 1.303 48 Y CB -0.939 37.587 38.460 0.111 0.000 1.015 48 Y HN 0.443 nan 8.280 nan 0.000 0.547 49 Q N 0.525 120.363 119.800 0.063 0.000 2.494 49 Q HA -0.255 4.094 4.340 0.015 0.000 0.272 49 Q C -0.220 175.837 176.000 0.095 0.000 1.145 49 Q CA 0.772 56.619 55.803 0.073 0.000 0.943 49 Q CB -1.845 26.971 28.738 0.131 0.000 1.338 49 Q HN 0.723 nan 8.270 nan 0.000 0.492 50 N N -2.523 116.241 118.700 0.108 0.000 2.142 50 N HA 0.073 4.823 4.740 0.015 0.000 0.233 50 N C 0.441 176.003 175.510 0.087 0.000 1.335 50 N CA -0.059 53.049 53.050 0.096 0.000 0.837 50 N CB 0.240 38.788 38.487 0.103 0.000 1.238 50 N HN 0.179 nan 8.380 nan 0.000 0.501 51 E N 0.598 120.850 120.200 0.087 0.000 2.153 51 E HA -0.174 4.185 4.350 0.015 0.000 0.194 51 E C 1.069 177.700 176.600 0.052 0.000 0.988 51 E CA 0.972 57.416 56.400 0.074 0.000 0.811 51 E CB -0.067 29.680 29.700 0.080 0.000 0.746 51 E HN 0.419 nan 8.360 nan 0.000 0.466 52 N N 1.239 119.970 118.700 0.052 0.000 2.104 52 N HA -0.212 4.537 4.740 0.015 0.000 0.190 52 N C 1.501 177.026 175.510 0.026 0.000 1.024 52 N CA 1.581 54.652 53.050 0.036 0.000 0.853 52 N CB 0.085 38.595 38.487 0.039 0.000 1.008 52 N HN 0.035 nan 8.380 nan 0.000 0.424 53 E N -0.689 119.529 120.200 0.031 0.000 2.152 53 E HA -0.022 4.338 4.350 0.015 0.000 0.192 53 E C 2.053 178.663 176.600 0.018 0.000 0.983 53 E CA 0.556 56.969 56.400 0.022 0.000 0.818 53 E CB -0.150 29.565 29.700 0.024 0.000 0.758 53 E HN 0.145 nan 8.360 nan 0.000 0.467 54 V N 0.587 120.517 119.914 0.027 0.000 2.295 54 V HA -0.226 3.903 4.120 0.015 0.000 0.246 54 V C 2.268 178.367 176.094 0.008 0.000 1.049 54 V CA 2.063 64.376 62.300 0.022 0.000 1.024 54 V CB -1.141 30.707 31.823 0.041 0.000 0.648 54 V HN 0.443 nan 8.190 nan 0.000 0.447 55 G N -0.269 108.535 108.800 0.006 0.000 2.440 55 G HA2 -0.220 3.749 3.960 0.015 0.000 0.218 55 G HA3 -0.220 3.749 3.960 0.015 0.000 0.218 55 G C 1.683 176.578 174.900 -0.009 0.000 1.154 55 G CA 1.248 46.343 45.100 -0.008 0.000 0.767 55 G HN 0.379 nan 8.290 nan 0.000 0.552 56 V N 1.512 121.425 119.914 -0.002 0.000 2.332 56 V HA -0.161 3.968 4.120 0.015 0.000 0.248 56 V C 3.327 179.417 176.094 -0.007 0.000 1.055 56 V CA 2.115 64.413 62.300 -0.004 0.000 1.038 56 V CB -0.874 30.949 31.823 0.000 0.000 0.651 56 V HN 0.498 nan 8.190 nan 0.000 0.450 57 A N -0.090 122.727 122.820 -0.006 0.000 1.877 57 A HA -0.184 4.145 4.320 0.015 0.000 0.216 57 A C 2.175 179.753 177.584 -0.011 0.000 1.186 57 A CA 2.023 54.054 52.037 -0.010 0.000 0.620 57 A CB -0.566 18.427 19.000 -0.013 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 I N -0.628 119.935 120.570 -0.011 0.000 2.163 58 I HA -0.331 3.848 4.170 0.015 0.000 0.243 58 I C 2.834 178.941 176.117 -0.017 0.000 1.085 58 I CA 1.942 63.234 61.300 -0.014 0.000 1.347 58 I CB -0.372 37.614 38.000 -0.023 0.000 1.044 58 I HN 0.546 nan 8.210 nan 0.000 0.408 59 Q N 1.037 120.826 119.800 -0.018 0.000 2.084 59 Q HA -0.253 4.096 4.340 0.015 0.000 0.202 59 Q C 2.055 178.048 176.000 -0.011 0.000 0.978 59 Q CA 1.707 57.500 55.803 -0.017 0.000 0.844 59 Q CB 0.013 28.741 28.738 -0.016 0.000 0.898 59 Q HN 0.503 nan 8.270 nan 0.000 0.426 60 E N -0.125 120.069 120.200 -0.010 0.000 2.077 60 E HA -0.183 4.176 4.350 0.015 0.000 0.193 60 E C 2.041 178.637 176.600 -0.007 0.000 0.989 60 E CA 0.975 57.371 56.400 -0.007 0.000 0.800 60 E CB 0.119 29.815 29.700 -0.007 0.000 0.746 60 E HN 0.202 nan 8.360 nan 0.000 0.452 61 K N 0.546 120.941 120.400 -0.007 0.000 2.155 61 K HA -0.056 4.273 4.320 0.015 0.000 0.203 61 K C 2.211 178.809 176.600 -0.002 0.000 1.052 61 K CA 0.550 56.834 56.287 -0.004 0.000 0.948 61 K CB -0.191 32.307 32.500 -0.004 0.000 0.728 61 K HN 0.200 nan 8.250 nan 0.000 0.448 62 L N 0.311 121.532 121.223 -0.004 0.000 2.056 62 L HA -0.140 4.209 4.340 0.015 0.000 0.207 62 L C 2.554 179.423 176.870 -0.002 0.000 1.078 62 L CA 1.263 56.101 54.840 -0.003 0.000 0.749 62 L CB -0.305 41.749 42.059 -0.008 0.000 0.901 62 L HN 0.127 nan 8.230 nan 0.000 0.433 63 R N 0.066 120.564 120.500 -0.004 0.000 2.092 63 R HA -0.135 4.214 4.340 0.015 0.000 0.231 63 R C 1.978 178.277 176.300 -0.001 0.000 1.119 63 R CA 1.124 57.222 56.100 -0.003 0.000 0.970 63 R CB -0.183 30.115 30.300 -0.004 0.000 0.864 63 R HN 0.419 nan 8.270 nan 0.000 0.440 64 E N 0.764 120.963 120.200 -0.002 0.000 2.478 64 E HA -0.129 4.230 4.350 0.015 0.000 0.198 64 E C -0.028 176.572 176.600 0.001 0.000 1.046 64 E CA 0.188 56.587 56.400 -0.001 0.000 0.870 64 E CB 0.129 29.828 29.700 -0.002 0.000 0.818 64 E HN 0.247 nan 8.360 nan 0.000 0.527 65 Q N -1.182 118.619 119.800 0.002 0.000 2.494 65 Q HA -0.219 4.130 4.340 0.015 0.000 0.272 65 Q C 0.992 176.994 176.000 0.005 0.000 1.145 65 Q CA 0.330 56.135 55.803 0.004 0.000 0.943 65 Q CB -2.022 26.718 28.738 0.004 0.000 1.338 65 Q HN 0.217 nan 8.270 nan 0.000 0.492 66 V N -0.830 119.086 119.914 0.004 0.000 2.453 66 V HA -0.097 4.032 4.120 0.015 0.000 0.247 66 V C 1.110 177.208 176.094 0.008 0.000 1.048 66 V CA 1.783 64.085 62.300 0.004 0.000 1.049 66 V CB 0.232 32.055 31.823 0.000 0.000 0.672 66 V HN 0.410 nan 8.190 nan 0.000 0.457 67 V N -3.167 116.754 119.914 0.011 0.000 3.078 67 V HA 0.585 4.714 4.120 0.015 0.000 0.311 67 V C -0.860 175.245 176.094 0.019 0.000 1.138 67 V CA -1.419 60.893 62.300 0.019 0.000 1.007 67 V CB 2.099 33.938 31.823 0.026 0.000 1.045 67 V HN 0.114 nan 8.190 nan 0.000 0.432 68 K N 0.690 121.105 120.400 0.026 0.000 2.118 68 K HA 0.515 4.844 4.320 0.015 0.000 0.254 68 K C 0.687 177.308 176.600 0.035 0.000 0.961 68 K CA -0.913 55.391 56.287 0.028 0.000 0.876 68 K CB 1.963 34.481 32.500 0.030 0.000 1.077 68 K HN 0.740 nan 8.250 nan 0.000 0.440 69 R N 2.315 122.835 120.500 0.033 0.000 2.103 69 R HA -0.191 4.158 4.340 0.015 0.000 0.242 69 R C 1.666 178.012 176.300 0.076 0.000 1.142 69 R CA 2.156 58.274 56.100 0.030 0.000 0.960 69 R CB -0.227 30.091 30.300 0.030 0.000 0.858 69 R HN 0.765 nan 8.270 nan 0.000 0.439 70 E N 0.362 120.623 120.200 0.101 0.000 2.333 70 E HA -0.205 4.155 4.350 0.015 0.000 0.198 70 E C 1.051 177.713 176.600 0.105 0.000 1.007 70 E CA 1.348 57.820 56.400 0.119 0.000 0.845 70 E CB -0.233 29.517 29.700 0.082 0.000 0.766 70 E HN 0.605 nan 8.360 nan 0.000 0.507 71 E N 0.494 120.745 120.200 0.085 0.000 2.371 71 E HA 0.126 4.485 4.350 0.015 0.000 0.194 71 E C 0.466 177.138 176.600 0.120 0.000 1.012 71 E CA 0.004 56.458 56.400 0.090 0.000 0.860 71 E CB 0.222 29.962 29.700 0.067 0.000 0.811 71 E HN 0.231 nan 8.360 nan 0.000 0.502 72 L N 0.611 121.901 121.223 0.111 0.000 2.343 72 L HA 0.339 4.688 4.340 0.015 0.000 0.275 72 L C -0.551 176.419 176.870 0.167 0.000 1.056 72 L CA -0.718 54.202 54.840 0.132 0.000 0.804 72 L CB 0.877 42.973 42.059 0.062 0.000 1.203 72 L HN -0.052 nan 8.230 nan 0.000 0.440 73 F N 4.018 124.009 119.950 0.068 0.000 2.430 73 F HA 0.474 5.008 4.527 0.012 0.000 0.362 73 F C -0.584 175.249 175.800 0.055 0.000 1.103 73 F CA -0.660 57.357 58.000 0.027 0.000 1.045 73 F CB 0.721 39.693 39.000 -0.047 0.000 1.276 73 F HN 0.090 nan 8.300 nan 0.000 0.444 74 I N 7.072 127.562 120.570 -0.133 0.000 2.339 74 I HA 0.368 4.547 4.170 0.015 0.000 0.290 74 I C -0.442 175.638 176.117 -0.061 0.000 0.994 74 I CA -0.929 60.359 61.300 -0.019 0.000 1.191 74 I CB 1.151 39.094 38.000 -0.095 0.000 1.343 74 I HN 0.124 nan 8.210 nan 0.000 0.458 75 V N 5.334 125.323 119.914 0.126 0.000 2.483 75 V HA 0.663 4.792 4.120 0.015 0.000 0.295 75 V C 0.264 176.427 176.094 0.114 0.000 1.035 75 V CA -0.303 62.077 62.300 0.133 0.000 0.896 75 V CB 1.815 33.797 31.823 0.264 0.000 0.986 75 V HN 0.899 nan 8.190 nan 0.000 0.447 76 S N 3.323 119.100 115.700 0.129 0.000 2.806 76 S HA 0.781 5.260 4.470 0.015 0.000 0.306 76 S C -1.471 173.168 174.600 0.065 0.000 1.167 76 S CA -0.832 57.440 58.200 0.120 0.000 0.847 76 S CB 2.012 65.311 63.200 0.166 0.000 1.216 76 S HN 0.736 nan 8.310 nan 0.000 0.532 77 K N 1.047 121.418 120.400 -0.048 0.000 2.525 77 K HA 0.432 4.761 4.320 0.015 0.000 0.254 77 K C -1.737 174.750 176.600 -0.190 0.000 0.934 77 K CA -0.764 55.339 56.287 -0.307 0.000 0.802 77 K CB 1.920 34.174 32.500 -0.409 0.000 1.295 77 K HN 0.424 nan 8.250 nan 0.000 0.433 78 L N 3.510 124.463 121.223 -0.451 0.000 2.369 78 L HA 0.195 4.544 4.340 0.015 0.000 0.279 78 L C -0.277 176.737 176.870 0.240 0.000 1.108 78 L CA 0.036 54.817 54.840 -0.099 0.000 0.852 78 L CB 0.150 42.064 42.059 -0.241 0.000 1.169 78 L HN 0.640 nan 8.230 nan 0.000 0.452 79 W N 5.912 127.337 121.300 0.209 0.000 2.150 79 W HA 0.078 4.775 4.660 0.061 0.000 0.341 79 W C 0.903 177.506 176.519 0.139 0.000 1.276 79 W CA -0.919 56.541 57.345 0.191 0.000 1.238 79 W CB 1.273 30.893 29.460 0.267 0.000 1.128 79 W HN 0.682 nan 8.180 nan 0.000 0.581 80 C N 1.576 119.924 119.300 -1.585 0.000 2.403 80 C HA -0.222 4.247 4.460 0.015 0.000 0.282 80 C C 2.517 176.929 174.990 -0.963 0.000 1.297 80 C CA 1.883 59.925 59.018 -1.626 0.000 1.785 80 C CB -1.912 24.076 27.740 -2.921 0.000 1.963 80 C HN 0.758 nan 8.230 nan 0.000 0.507 81 T N -3.431 110.789 114.554 -0.558 0.000 3.148 81 T HA -0.009 4.350 4.350 0.015 0.000 0.253 81 T C 0.643 175.115 174.700 -0.381 0.000 1.134 81 T CA 0.791 62.719 62.100 -0.287 0.000 1.051 81 T CB -0.487 68.298 68.868 -0.138 0.000 0.959 81 T HN 0.614 nan 8.240 nan 0.000 0.525 82 Y N -0.217 120.128 120.300 0.074 0.000 2.696 82 Y HA 0.419 4.975 4.550 0.009 0.000 0.260 82 Y C 1.833 177.833 175.900 0.166 0.000 1.165 82 Y CA -1.350 56.827 58.100 0.128 0.000 1.189 82 Y CB -0.334 38.211 38.460 0.141 0.000 1.180 82 Y HN 0.405 nan 8.280 nan 0.000 0.538 83 H N 0.073 119.169 119.070 0.043 0.000 2.457 83 H HA -0.031 4.533 4.556 0.014 0.000 0.294 83 H C 0.261 175.624 175.328 0.058 0.000 1.064 83 H CA 0.312 56.382 56.048 0.036 0.000 1.330 83 H CB 0.421 30.174 29.762 -0.015 0.000 1.395 83 H HN 0.366 nan 8.280 nan 0.000 0.541 84 E N 1.832 122.138 120.200 0.176 0.000 2.558 84 E HA -0.090 4.269 4.350 0.015 0.000 0.255 84 E C 0.849 177.511 176.600 0.103 0.000 0.968 84 E CA -0.003 56.466 56.400 0.116 0.000 0.939 84 E CB 0.810 30.563 29.700 0.088 0.000 0.921 84 E HN 0.366 nan 8.360 nan 0.000 0.477 85 K N 2.290 122.736 120.400 0.078 0.000 2.089 85 K HA -0.195 4.134 4.320 0.015 0.000 0.210 85 K C 1.923 178.557 176.600 0.056 0.000 1.048 85 K CA 1.448 57.770 56.287 0.058 0.000 0.926 85 K CB -0.191 32.337 32.500 0.046 0.000 0.714 85 K HN 0.657 nan 8.250 nan 0.000 0.448 86 G N 0.475 109.311 108.800 0.059 0.000 2.598 86 G HA2 -0.130 3.839 3.960 0.015 0.000 0.215 86 G HA3 -0.130 3.839 3.960 0.015 0.000 0.215 86 G C 1.247 176.191 174.900 0.073 0.000 1.131 86 G CA 0.244 45.376 45.100 0.054 0.000 0.785 86 G HN 0.135 nan 8.290 nan 0.000 0.539 87 L N 0.044 121.332 121.223 0.109 0.000 2.554 87 L HA 0.136 4.485 4.340 0.015 0.000 0.225 87 L C 2.531 179.494 176.870 0.154 0.000 1.104 87 L CA -0.186 54.754 54.840 0.166 0.000 0.866 87 L CB 0.215 42.431 42.059 0.262 0.000 1.047 87 L HN 0.008 nan 8.230 nan 0.000 0.468 88 V N 0.680 120.662 119.914 0.114 0.000 2.295 88 V HA -0.320 3.810 4.120 0.015 0.000 0.246 88 V C 2.597 178.715 176.094 0.041 0.000 1.049 88 V CA 2.007 64.364 62.300 0.095 0.000 1.024 88 V CB -0.434 31.428 31.823 0.065 0.000 0.648 88 V HN 0.445 nan 8.190 nan 0.000 0.447 89 K N 0.122 120.526 120.400 0.007 0.000 2.057 89 K HA -0.130 4.199 4.320 0.015 0.000 0.206 89 K C 2.185 178.743 176.600 -0.069 0.000 1.050 89 K CA 1.561 57.823 56.287 -0.041 0.000 0.935 89 K CB -0.603 31.875 32.500 -0.037 0.000 0.715 89 K HN 0.485 nan 8.250 nan 0.000 0.439 90 G N 0.457 109.231 108.800 -0.044 0.000 2.440 90 G HA2 -0.274 3.695 3.960 0.015 0.000 0.218 90 G HA3 -0.274 3.695 3.960 0.015 0.000 0.218 90 G C 1.556 176.362 174.900 -0.156 0.000 1.154 90 G CA 0.970 46.031 45.100 -0.066 0.000 0.767 90 G HN 0.443 nan 8.290 nan 0.000 0.552 91 A N -0.139 122.550 122.820 -0.217 0.000 1.902 91 A HA -0.114 4.215 4.320 0.015 0.000 0.217 91 A C 2.595 180.024 177.584 -0.258 0.000 1.181 91 A CA 1.824 53.599 52.037 -0.436 0.000 0.623 91 A CB -1.226 17.448 19.000 -0.544 0.000 0.818 91 A HN 0.510 nan 8.150 nan 0.000 0.443 92 C N -0.525 118.661 119.300 -0.190 0.000 2.429 92 C HA -0.139 4.331 4.460 0.015 0.000 0.277 92 C C 2.794 177.599 174.990 -0.308 0.000 1.262 92 C CA 1.644 60.420 59.018 -0.404 0.000 1.733 92 C CB -1.415 26.013 27.740 -0.520 0.000 2.010 92 C HN 0.685 nan 8.230 nan 0.000 0.483 93 Q N 0.009 119.681 119.800 -0.213 0.000 2.230 93 Q HA -0.170 4.179 4.340 0.015 0.000 0.202 93 Q C 2.156 178.078 176.000 -0.131 0.000 0.963 93 Q CA 1.399 57.107 55.803 -0.158 0.000 0.866 93 Q CB -0.148 28.522 28.738 -0.114 0.000 0.931 93 Q HN 0.558 nan 8.270 nan 0.000 0.452 94 K N 0.647 120.959 120.400 -0.147 0.000 2.026 94 K HA -0.097 4.232 4.320 0.015 0.000 0.208 94 K C 1.928 178.477 176.600 -0.084 0.000 1.048 94 K CA 1.821 58.039 56.287 -0.115 0.000 0.929 94 K CB -0.615 31.783 32.500 -0.171 0.000 0.713 94 K HN -0.015 nan 8.250 nan 0.000 0.439 95 T N 1.413 115.898 114.554 -0.115 0.000 2.684 95 T HA -0.096 4.263 4.350 0.015 0.000 0.267 95 T C 1.699 176.351 174.700 -0.080 0.000 1.036 95 T CA 1.646 63.713 62.100 -0.056 0.000 1.148 95 T CB -0.242 68.602 68.868 -0.039 0.000 0.863 95 T HN 0.141 nan 8.240 nan 0.000 0.436 96 L N 0.651 121.793 121.223 -0.135 0.000 2.042 96 L HA -0.126 4.223 4.340 0.015 0.000 0.210 96 L C 2.859 179.678 176.870 -0.084 0.000 1.076 96 L CA 1.276 56.039 54.840 -0.128 0.000 0.749 96 L CB -0.616 41.354 42.059 -0.148 0.000 0.893 96 L HN 0.281 nan 8.230 nan 0.000 0.432 97 S N -0.354 115.305 115.700 -0.067 0.000 2.356 97 S HA -0.210 4.269 4.470 0.015 0.000 0.223 97 S C 1.655 176.241 174.600 -0.023 0.000 1.032 97 S CA 1.703 59.878 58.200 -0.041 0.000 1.005 97 S CB -0.203 62.977 63.200 -0.033 0.000 0.867 97 S HN 0.390 nan 8.310 nan 0.000 0.449 98 D N 1.210 121.605 120.400 -0.009 0.000 2.097 98 D HA -0.019 4.630 4.640 0.015 0.000 0.195 98 D C 1.823 178.123 176.300 0.000 0.000 0.989 98 D CA 0.992 55.000 54.000 0.014 0.000 0.827 98 D CB -0.409 40.420 40.800 0.049 0.000 0.966 98 D HN 0.397 nan 8.370 nan 0.000 0.456 99 L N 0.011 121.224 121.223 -0.018 0.000 2.465 99 L HA -0.002 4.347 4.340 0.015 0.000 0.224 99 L C 0.488 177.329 176.870 -0.049 0.000 1.145 99 L CA 0.400 55.221 54.840 -0.032 0.000 0.834 99 L CB -0.284 41.744 42.059 -0.052 0.000 0.944 99 L HN 0.038 nan 8.230 nan 0.000 0.451 100 K N -0.048 120.323 120.400 -0.049 0.000 3.129 100 K HA -0.175 4.154 4.320 0.015 0.000 0.273 100 K C -0.477 176.078 176.600 -0.075 0.000 1.123 100 K CA 0.446 56.703 56.287 -0.050 0.000 0.800 100 K CB -2.087 30.392 32.500 -0.035 0.000 1.238 100 K HN 0.271 nan 8.250 nan 0.000 0.492 101 L N -0.117 121.043 121.223 -0.106 0.000 2.330 101 L HA 0.292 4.641 4.340 0.015 0.000 0.271 101 L C 1.187 177.978 176.870 -0.132 0.000 1.013 101 L CA -0.947 53.796 54.840 -0.161 0.000 0.816 101 L CB 1.182 43.091 42.059 -0.250 0.000 1.287 101 L HN -0.080 nan 8.230 nan 0.000 0.435 102 D N 0.002 120.334 120.400 -0.114 0.000 2.194 102 D HA -0.003 4.646 4.640 0.015 0.000 0.204 102 D C -0.447 175.885 176.300 0.053 0.000 0.964 102 D CA 1.482 55.480 54.000 -0.002 0.000 0.846 102 D CB 0.245 41.111 40.800 0.111 0.000 0.962 102 D HN 0.458 nan 8.370 nan 0.000 0.490 103 Y N -2.050 118.181 120.300 -0.115 0.000 2.609 103 Y HA 0.535 5.095 4.550 0.017 0.000 0.336 103 Y C -1.444 174.357 175.900 -0.164 0.000 1.129 103 Y CA -1.395 56.617 58.100 -0.147 0.000 1.040 103 Y CB 0.724 39.100 38.460 -0.140 0.000 1.310 103 Y HN -0.353 nan 8.280 nan 0.000 0.460 104 L N 2.702 123.856 121.223 -0.115 0.000 2.343 104 L HA 0.356 4.705 4.340 0.015 0.000 0.275 104 L C 0.358 177.181 176.870 -0.078 0.000 1.056 104 L CA -0.651 54.079 54.840 -0.183 0.000 0.804 104 L CB 1.309 43.268 42.059 -0.167 0.000 1.203 104 L HN 0.831 nan 8.230 nan 0.000 0.440 105 D N 1.318 121.548 120.400 -0.284 0.000 2.183 105 D HA 0.008 4.658 4.640 0.015 0.000 0.203 105 D C -0.023 176.017 176.300 -0.433 0.000 0.969 105 D CA 1.406 55.095 54.000 -0.518 0.000 0.842 105 D CB 0.608 40.604 40.800 -1.341 0.000 0.957 105 D HN 0.087 nan 8.370 nan 0.000 0.484 106 L N -0.169 120.898 121.223 -0.261 0.000 2.526 106 L HA 0.326 4.676 4.340 0.015 0.000 0.263 106 L C -2.057 174.866 176.870 0.088 0.000 0.943 106 L CA -0.911 53.914 54.840 -0.024 0.000 0.859 106 L CB 2.162 44.297 42.059 0.127 0.000 1.313 106 L HN -0.229 nan 8.230 nan 0.000 0.406 107 Y N 5.018 125.273 120.300 -0.076 0.000 2.361 107 Y HA 0.743 5.301 4.550 0.014 0.000 0.337 107 Y C -1.459 174.407 175.900 -0.057 0.000 0.965 107 Y CA -1.033 57.020 58.100 -0.078 0.000 1.091 107 Y CB 1.516 39.911 38.460 -0.108 0.000 1.182 107 Y HN 0.571 nan 8.280 nan 0.000 0.450 108 L N 6.605 127.652 121.223 -0.294 0.000 2.334 108 L HA 0.534 4.883 4.340 0.015 0.000 0.276 108 L C -0.395 176.263 176.870 -0.353 0.000 1.014 108 L CA -1.075 53.618 54.840 -0.246 0.000 0.815 108 L CB 2.022 43.974 42.059 -0.180 0.000 1.268 108 L HN 0.528 nan 8.230 nan 0.000 0.428 109 I N 1.775 122.230 120.570 -0.193 0.000 2.505 109 I HA -0.039 4.140 4.170 0.015 0.000 0.287 109 I C 1.284 177.420 176.117 0.031 0.000 1.104 109 I CA 0.138 61.388 61.300 -0.083 0.000 1.387 109 I CB 0.551 38.573 38.000 0.037 0.000 1.404 109 I HN 0.717 nan 8.210 nan 0.000 0.528 110 H N 5.771 124.820 119.070 -0.035 0.000 2.353 110 H HA -0.072 4.488 4.556 0.007 0.000 0.300 110 H C -0.344 174.843 175.328 -0.235 0.000 1.090 110 H CA 1.342 57.349 56.048 -0.068 0.000 1.327 110 H CB 0.423 30.264 29.762 0.131 0.000 1.383 110 H HN 0.536 nan 8.280 nan 0.000 0.508 111 W N -1.520 119.853 121.300 0.121 0.000 3.107 111 W HA 0.258 4.915 4.660 -0.005 0.000 0.331 111 W C -1.846 174.667 176.519 -0.010 0.000 1.204 111 W CA -2.053 55.279 57.345 -0.022 0.000 1.184 111 W CB 1.307 30.565 29.460 -0.336 0.000 1.421 111 W HN -0.158 nan 8.180 nan 0.000 0.544 112 P HA -0.037 nan 4.420 nan 0.000 0.237 112 P C 0.441 177.630 177.300 -0.184 0.000 1.178 112 P CA 0.917 63.763 63.100 -0.422 0.000 0.766 112 P CB 0.009 31.045 31.700 -1.106 0.000 0.876 113 T N -1.749 112.609 114.554 -0.327 0.000 2.727 113 T HA 0.579 4.938 4.350 0.015 0.000 0.298 113 T C 0.655 174.892 174.700 -0.773 0.000 0.942 113 T CA -0.769 60.906 62.100 -0.709 0.000 0.997 113 T CB 1.184 69.524 68.868 -0.880 0.000 0.917 113 T HN -0.008 nan 8.240 nan 0.000 0.487 114 G N 2.952 111.486 108.800 -0.443 0.000 2.395 114 G HA2 0.550 4.519 3.960 0.015 0.000 0.283 114 G HA3 0.550 4.519 3.960 0.015 0.000 0.283 114 G C -0.880 174.025 174.900 0.008 0.000 1.178 114 G CA -0.561 44.177 45.100 -0.603 0.000 0.837 114 G HN 0.589 nan 8.290 nan 0.000 0.518 115 F N 0.068 119.806 119.950 -0.353 0.000 2.523 115 F HA 0.486 5.017 4.527 0.005 0.000 0.329 115 F C 0.740 176.451 175.800 -0.148 0.000 1.061 115 F CA -2.146 55.728 58.000 -0.208 0.000 0.967 115 F CB 1.763 40.602 39.000 -0.268 0.000 1.218 115 F HN 0.364 nan 8.300 nan 0.000 0.480 116 K N 3.128 123.591 120.400 0.105 0.000 2.504 116 K HA 0.046 4.375 4.320 0.015 0.000 0.278 116 K C -2.477 174.130 176.600 0.010 0.000 1.025 116 K CA -0.943 55.364 56.287 0.034 0.000 1.093 116 K CB 0.163 32.669 32.500 0.010 0.000 0.873 116 K HN 0.175 nan 8.250 nan 0.000 0.483 117 P HA 0.152 nan 4.420 nan 0.000 0.269 117 P C -0.344 176.925 177.300 -0.051 0.000 1.209 117 P CA -0.097 62.953 63.100 -0.084 0.000 0.776 117 P CB 1.130 32.792 31.700 -0.063 0.000 0.876 118 G N 1.128 109.882 108.800 -0.076 0.000 2.341 118 G HA2 0.053 4.022 3.960 0.015 0.000 0.293 118 G HA3 0.053 4.022 3.960 0.015 0.000 0.293 118 G C -0.057 174.831 174.900 -0.020 0.000 1.298 118 G CA -0.477 44.608 45.100 -0.026 0.000 0.868 118 G HN 0.266 nan 8.290 nan 0.000 0.540 119 K N 0.100 120.492 120.400 -0.014 0.000 2.228 119 K HA 0.083 4.412 4.320 0.015 0.000 0.202 119 K C 0.860 177.377 176.600 -0.139 0.000 1.051 119 K CA 0.672 56.932 56.287 -0.046 0.000 0.960 119 K CB -0.117 32.358 32.500 -0.041 0.000 0.743 119 K HN 0.610 nan 8.250 nan 0.000 0.458 120 E N 0.555 120.717 120.200 -0.062 0.000 2.366 120 E HA -0.040 4.319 4.350 0.015 0.000 0.266 120 E C 0.543 177.202 176.600 0.099 0.000 1.015 120 E CA -0.346 56.036 56.400 -0.029 0.000 0.906 120 E CB 0.297 30.029 29.700 0.053 0.000 0.979 120 E HN -0.012 nan 8.360 nan 0.000 0.443 121 F N 1.519 121.589 119.950 0.199 0.000 2.171 121 F HA -0.054 4.481 4.527 0.014 0.000 0.300 121 F C 0.829 176.801 175.800 0.286 0.000 1.090 121 F CA 0.825 58.969 58.000 0.240 0.000 1.293 121 F CB -0.020 38.970 39.000 -0.016 0.000 1.013 121 F HN 0.373 nan 8.300 nan 0.000 0.486 122 F N 1.521 121.754 119.950 0.472 0.000 2.564 122 F HA 0.336 4.861 4.527 -0.004 0.000 0.361 122 F C -2.292 173.534 175.800 0.043 0.000 1.161 122 F CA -2.681 55.463 58.000 0.238 0.000 1.198 122 F CB 0.346 39.446 39.000 0.167 0.000 1.424 122 F HN -0.285 nan 8.300 nan 0.000 0.517 123 P HA 0.143 nan 4.420 nan 0.000 0.269 123 P C -0.538 176.737 177.300 -0.042 0.000 1.252 123 P CA 0.324 63.442 63.100 0.030 0.000 0.780 123 P CB 1.085 32.793 31.700 0.014 0.000 0.829 124 L N 3.280 124.495 121.223 -0.013 0.000 2.334 124 L HA 0.402 4.751 4.340 0.015 0.000 0.270 124 L C 1.065 177.910 176.870 -0.043 0.000 1.018 124 L CA -0.891 53.923 54.840 -0.043 0.000 0.811 124 L CB 1.302 43.348 42.059 -0.023 0.000 1.271 124 L HN 0.360 nan 8.230 nan 0.000 0.443 125 D N -0.395 119.972 120.400 -0.055 0.000 2.529 125 D HA 0.097 4.746 4.640 0.015 0.000 0.273 125 D C 0.566 176.844 176.300 -0.037 0.000 1.197 125 D CA -0.474 53.499 54.000 -0.045 0.000 1.070 125 D CB 0.597 41.366 40.800 -0.052 0.000 1.134 125 D HN 0.300 nan 8.370 nan 0.000 0.590 126 E N -0.257 119.924 120.200 -0.032 0.000 2.153 126 E HA -0.095 4.264 4.350 0.015 0.000 0.194 126 E C 1.896 178.478 176.600 -0.029 0.000 0.988 126 E CA 0.921 57.306 56.400 -0.026 0.000 0.811 126 E CB -0.526 29.161 29.700 -0.023 0.000 0.746 126 E HN 0.410 nan 8.360 nan 0.000 0.466 127 S N -0.833 114.846 115.700 -0.036 0.000 2.515 127 S HA 0.106 4.585 4.470 0.015 0.000 0.231 127 S C 1.435 176.008 174.600 -0.045 0.000 0.987 127 S CA 0.782 58.959 58.200 -0.039 0.000 0.936 127 S CB 0.188 63.363 63.200 -0.042 0.000 0.766 127 S HN 0.515 nan 8.310 nan 0.000 0.528 128 G N 1.686 110.456 108.800 -0.049 0.000 2.157 128 G HA2 -0.201 3.768 3.960 0.015 0.000 0.239 128 G HA3 -0.201 3.768 3.960 0.015 0.000 0.239 128 G C -0.185 174.668 174.900 -0.077 0.000 0.982 128 G CA -0.447 44.619 45.100 -0.058 0.000 0.650 128 G HN 0.460 nan 8.290 nan 0.000 0.527 129 N N 0.207 118.859 118.700 -0.080 0.000 2.524 129 N HA 0.420 5.169 4.740 0.015 0.000 0.283 129 N C 0.640 176.077 175.510 -0.123 0.000 1.142 129 N CA -0.213 52.777 53.050 -0.100 0.000 0.984 129 N CB 1.949 40.382 38.487 -0.089 0.000 1.155 129 N HN 0.063 nan 8.380 nan 0.000 0.467 130 V N 1.553 121.359 119.914 -0.180 0.000 2.843 130 V HA 0.011 4.140 4.120 0.015 0.000 0.305 130 V C 0.599 176.558 176.094 -0.225 0.000 1.065 130 V CA -0.444 61.675 62.300 -0.301 0.000 1.116 130 V CB 1.158 32.556 31.823 -0.708 0.000 0.968 130 V HN 0.303 nan 8.190 nan 0.000 0.487 131 V N 7.622 127.416 119.914 -0.200 0.000 2.427 131 V HA 0.201 4.330 4.120 0.015 0.000 0.268 131 V C -1.702 174.335 176.094 -0.095 0.000 1.046 131 V CA -1.134 61.094 62.300 -0.121 0.000 0.970 131 V CB 0.805 32.582 31.823 -0.076 0.000 1.001 131 V HN 0.801 nan 8.190 nan 0.000 0.476 132 P HA 0.258 nan 4.420 nan 0.000 0.276 132 P C -0.389 176.920 177.300 0.015 0.000 1.244 132 P CA -0.338 62.764 63.100 0.004 0.000 0.801 132 P CB 1.141 32.695 31.700 -0.244 0.000 1.006 133 S N -0.690 115.053 115.700 0.071 0.000 2.646 133 S HA 0.225 4.704 4.470 0.015 0.000 0.276 133 S C 0.075 174.690 174.600 0.026 0.000 1.222 133 S CA -0.617 57.607 58.200 0.039 0.000 1.014 133 S CB 0.423 63.650 63.200 0.045 0.000 0.991 133 S HN 0.391 nan 8.310 nan 0.000 0.533 134 D N 1.569 121.981 120.400 0.019 0.000 2.608 134 D HA 0.289 4.938 4.640 0.015 0.000 0.224 134 D C -0.070 176.255 176.300 0.042 0.000 1.123 134 D CA -0.040 53.970 54.000 0.016 0.000 1.030 134 D CB -0.732 40.074 40.800 0.009 0.000 1.093 134 D HN 0.695 nan 8.370 nan 0.000 0.497 135 T N -0.219 114.374 114.554 0.066 0.000 2.896 135 T HA 0.564 4.923 4.350 0.015 0.000 0.297 135 T C -0.429 174.337 174.700 0.109 0.000 1.108 135 T CA -1.225 60.934 62.100 0.099 0.000 1.004 135 T CB 1.846 70.803 68.868 0.148 0.000 1.159 135 T HN 0.276 nan 8.240 nan 0.000 0.499 136 N N 0.820 119.584 118.700 0.108 0.000 2.405 136 N HA 0.358 5.108 4.740 0.015 0.000 0.285 136 N C 0.597 176.176 175.510 0.115 0.000 1.262 136 N CA -0.987 52.124 53.050 0.101 0.000 0.773 136 N CB 1.853 40.380 38.487 0.067 0.000 1.490 136 N HN 0.549 nan 8.380 nan 0.000 0.486 137 I N 0.534 121.165 120.570 0.102 0.000 2.208 137 I HA -0.281 3.898 4.170 0.015 0.000 0.245 137 I C 2.085 178.305 176.117 0.172 0.000 1.097 137 I CA 1.353 62.731 61.300 0.130 0.000 1.363 137 I CB -0.136 37.919 38.000 0.090 0.000 1.051 137 I HN 0.452 nan 8.210 nan 0.000 0.413 138 L N -0.234 121.070 121.223 0.135 0.000 2.109 138 L HA -0.175 4.174 4.340 0.015 0.000 0.207 138 L C 2.099 179.077 176.870 0.181 0.000 1.086 138 L CA 1.000 55.937 54.840 0.163 0.000 0.760 138 L CB -0.709 41.410 42.059 0.099 0.000 0.910 138 L HN 0.239 nan 8.230 nan 0.000 0.437 139 D N -0.256 120.219 120.400 0.126 0.000 2.117 139 D HA -0.138 4.511 4.640 0.015 0.000 0.198 139 D C 2.178 178.537 176.300 0.097 0.000 0.982 139 D CA 1.621 55.681 54.000 0.100 0.000 0.828 139 D CB -0.194 40.652 40.800 0.077 0.000 0.967 139 D HN 0.222 nan 8.370 nan 0.000 0.464 140 T N 0.363 114.975 114.554 0.097 0.000 2.746 140 T HA -0.172 4.187 4.350 0.015 0.000 0.267 140 T C 1.659 176.408 174.700 0.082 0.000 1.039 140 T CA 0.727 62.852 62.100 0.041 0.000 1.142 140 T CB -0.299 68.519 68.868 -0.082 0.000 0.866 140 T HN 0.365 nan 8.240 nan 0.000 0.444 141 W N 1.856 123.149 121.300 -0.012 0.000 2.358 141 W HA -0.157 4.511 4.660 0.012 0.000 0.303 141 W C 2.582 179.116 176.519 0.026 0.000 1.208 141 W CA 1.211 58.559 57.345 0.004 0.000 1.274 141 W CB -0.401 29.072 29.460 0.021 0.000 1.138 141 W HN 0.305 nan 8.180 nan 0.000 0.515 142 A N 0.776 123.653 122.820 0.094 0.000 1.940 142 A HA -0.126 4.203 4.320 0.015 0.000 0.219 142 A C 2.104 179.645 177.584 -0.070 0.000 1.176 142 A CA 2.593 54.633 52.037 0.006 0.000 0.631 142 A CB -1.235 17.802 19.000 0.062 0.000 0.814 142 A HN 0.313 nan 8.150 nan 0.000 0.446 143 A N -0.868 121.920 122.820 -0.053 0.000 1.930 143 A HA -0.069 4.260 4.320 0.015 0.000 0.217 143 A C 2.175 179.689 177.584 -0.118 0.000 1.175 143 A CA 1.746 53.749 52.037 -0.055 0.000 0.627 143 A CB -0.456 18.536 19.000 -0.014 0.000 0.815 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 M N -0.253 119.215 119.600 -0.219 0.000 2.117 144 M HA -0.161 4.328 4.480 0.015 0.000 0.262 144 M C 1.865 177.944 176.300 -0.367 0.000 1.065 144 M CA 1.520 56.629 55.300 -0.319 0.000 1.114 144 M CB -1.422 30.843 32.600 -0.557 0.000 1.361 144 M HN 0.534 nan 8.290 nan 0.000 0.408 145 E N 0.251 120.201 120.200 -0.417 0.000 2.118 145 E HA -0.200 4.159 4.350 0.015 0.000 0.195 145 E C 1.865 178.447 176.600 -0.030 0.000 0.992 145 E CA 1.059 57.364 56.400 -0.159 0.000 0.804 145 E CB -0.155 29.524 29.700 -0.035 0.000 0.741 145 E HN 0.601 nan 8.360 nan 0.000 0.458 146 E N 0.594 120.757 120.200 -0.061 0.000 2.204 146 E HA -0.166 4.193 4.350 0.015 0.000 0.195 146 E C 2.143 178.704 176.600 -0.065 0.000 0.990 146 E CA 0.608 56.989 56.400 -0.033 0.000 0.821 146 E CB -0.074 29.606 29.700 -0.032 0.000 0.750 146 E HN 0.301 nan 8.360 nan 0.000 0.477 147 L N 0.396 121.554 121.223 -0.108 0.000 2.083 147 L HA -0.168 4.181 4.340 0.015 0.000 0.209 147 L C 2.429 179.203 176.870 -0.160 0.000 1.083 147 L CA 0.685 55.447 54.840 -0.131 0.000 0.752 147 L CB -0.504 41.470 42.059 -0.143 0.000 0.899 147 L HN 0.038 nan 8.230 nan 0.000 0.433 148 V N -0.349 119.432 119.914 -0.221 0.000 2.307 148 V HA -0.250 3.879 4.120 0.015 0.000 0.245 148 V C 2.124 178.107 176.094 -0.185 0.000 1.045 148 V CA 1.792 63.897 62.300 -0.324 0.000 1.024 148 V CB -0.529 30.834 31.823 -0.766 0.000 0.651 148 V HN 0.397 nan 8.190 nan 0.000 0.449 149 D N 0.187 120.555 120.400 -0.053 0.000 2.149 149 D HA -0.165 4.484 4.640 0.015 0.000 0.198 149 D C 2.081 178.366 176.300 -0.025 0.000 0.990 149 D CA 1.286 55.301 54.000 0.025 0.000 0.839 149 D CB -0.147 40.691 40.800 0.063 0.000 0.948 149 D HN 0.558 nan 8.370 nan 0.000 0.460 150 E N -0.646 119.523 120.200 -0.051 0.000 2.489 150 E HA 0.183 4.542 4.350 0.015 0.000 0.193 150 E C 1.104 177.662 176.600 -0.071 0.000 1.057 150 E CA 0.352 56.720 56.400 -0.054 0.000 0.866 150 E CB 0.534 30.202 29.700 -0.054 0.000 0.916 150 E HN 0.279 nan 8.360 nan 0.000 0.500 151 G N 1.404 110.147 108.800 -0.095 0.000 2.143 151 G HA2 -0.298 3.671 3.960 0.015 0.000 0.249 151 G HA3 -0.298 3.671 3.960 0.015 0.000 0.249 151 G C 0.857 175.699 174.900 -0.096 0.000 0.981 151 G CA 0.301 45.335 45.100 -0.111 0.000 0.665 151 G HN 0.272 nan 8.290 nan 0.000 0.528 152 L N -0.419 120.744 121.223 -0.100 0.000 2.217 152 L HA 0.266 4.615 4.340 0.015 0.000 0.211 152 L C 1.496 178.308 176.870 -0.097 0.000 1.107 152 L CA 1.446 56.228 54.840 -0.097 0.000 0.783 152 L CB -0.101 41.874 42.059 -0.140 0.000 0.919 152 L HN 0.562 nan 8.230 nan 0.000 0.442 153 V N -4.905 114.933 119.914 -0.126 0.000 2.925 153 V HA 0.333 4.462 4.120 0.015 0.000 0.311 153 V C 0.329 176.340 176.094 -0.140 0.000 1.104 153 V CA -0.968 61.264 62.300 -0.113 0.000 0.954 153 V CB 2.133 33.872 31.823 -0.139 0.000 1.022 153 V HN 0.014 nan 8.190 nan 0.000 0.427 154 K N 2.082 122.415 120.400 -0.111 0.000 2.314 154 K HA 0.567 4.896 4.320 0.015 0.000 0.198 154 K C 0.555 177.064 176.600 -0.151 0.000 1.045 154 K CA 1.215 57.411 56.287 -0.152 0.000 0.988 154 K CB 0.868 33.287 32.500 -0.135 0.000 0.783 154 K HN 1.041 nan 8.250 nan 0.000 0.484 155 A N 1.481 124.230 122.820 -0.118 0.000 2.574 155 A HA 0.608 4.937 4.320 0.015 0.000 0.297 155 A C -0.963 176.587 177.584 -0.056 0.000 1.062 155 A CA -0.933 51.058 52.037 -0.076 0.000 0.686 155 A CB 1.175 20.192 19.000 0.027 0.000 1.285 155 A HN 0.209 nan 8.150 nan 0.000 0.403 156 I N -0.792 119.751 120.570 -0.046 0.000 2.740 156 I HA 1.004 5.183 4.170 0.015 0.000 0.303 156 I C 0.210 176.439 176.117 0.187 0.000 1.044 156 I CA -0.820 60.467 61.300 -0.021 0.000 1.064 156 I CB 2.263 40.076 38.000 -0.311 0.000 1.249 156 I HN 0.918 nan 8.210 nan 0.000 0.433 157 G N 3.771 112.688 108.800 0.195 0.000 2.706 157 G HA2 0.695 4.664 3.960 0.015 0.000 0.307 157 G HA3 0.695 4.664 3.960 0.015 0.000 0.307 157 G C -1.263 173.661 174.900 0.039 0.000 1.307 157 G CA -0.806 44.401 45.100 0.179 0.000 0.790 157 G HN 0.967 nan 8.290 nan 0.000 0.503 158 I N -2.788 117.664 120.570 -0.197 0.000 3.174 158 I HA 0.899 5.078 4.170 0.015 0.000 0.313 158 I C -1.046 174.897 176.117 -0.290 0.000 1.155 158 I CA -1.071 59.926 61.300 -0.505 0.000 0.977 158 I CB 2.134 39.332 38.000 -1.336 0.000 1.248 158 I HN 0.654 nan 8.210 nan 0.000 0.453 159 S N 2.145 117.727 115.700 -0.197 0.000 2.546 159 S HA 0.432 4.911 4.470 0.015 0.000 0.272 159 S C -0.315 174.314 174.600 0.049 0.000 1.140 159 S CA -0.456 57.711 58.200 -0.056 0.000 0.920 159 S CB 0.845 63.966 63.200 -0.132 0.000 1.083 159 S HN 0.919 nan 8.310 nan 0.000 0.476 160 N N 1.232 119.953 118.700 0.035 0.000 2.741 160 N HA -0.149 4.600 4.740 0.015 0.000 0.250 160 N C -1.185 174.419 175.510 0.157 0.000 1.115 160 N CA 0.893 53.951 53.050 0.013 0.000 0.724 160 N CB -1.456 36.675 38.487 -0.594 0.000 1.090 160 N HN 0.444 nan 8.380 nan 0.000 0.558 161 F N 1.656 121.567 119.950 -0.064 0.000 2.404 161 F HA 0.293 4.827 4.527 0.011 0.000 0.339 161 F C 1.386 177.175 175.800 -0.020 0.000 1.105 161 F CA -1.282 56.677 58.000 -0.068 0.000 1.087 161 F CB 0.753 39.711 39.000 -0.070 0.000 1.143 161 F HN 0.068 nan 8.300 nan 0.000 0.491 162 N N 0.743 119.479 118.700 0.059 0.000 2.379 162 N HA 0.061 4.810 4.740 0.015 0.000 0.260 162 N C 0.839 176.351 175.510 0.002 0.000 1.254 162 N CA -0.056 53.021 53.050 0.045 0.000 0.958 162 N CB -0.063 38.412 38.487 -0.020 0.000 1.208 162 N HN 0.756 nan 8.380 nan 0.000 0.532 163 H N -1.142 117.739 119.070 -0.315 0.000 2.457 163 H HA 0.091 4.655 4.556 0.014 0.000 0.294 163 H C 1.286 176.311 175.328 -0.505 0.000 1.064 163 H CA 0.826 56.515 56.048 -0.598 0.000 1.330 163 H CB -0.049 29.075 29.762 -1.063 0.000 1.395 163 H HN 0.387 nan 8.280 nan 0.000 0.541 164 L N 0.462 121.281 121.223 -0.673 0.000 2.093 164 L HA -0.152 4.197 4.340 0.015 0.000 0.208 164 L C 2.597 179.311 176.870 -0.259 0.000 1.085 164 L CA 1.354 55.876 54.840 -0.530 0.000 0.755 164 L CB -0.421 41.417 42.059 -0.369 0.000 0.904 164 L HN 0.463 nan 8.230 nan 0.000 0.435 165 Q N -0.643 119.059 119.800 -0.162 0.000 2.079 165 Q HA -0.141 4.208 4.340 0.015 0.000 0.200 165 Q C 2.356 178.402 176.000 0.075 0.000 0.974 165 Q CA 1.238 57.009 55.803 -0.052 0.000 0.840 165 Q CB -0.100 28.556 28.738 -0.137 0.000 0.898 165 Q HN 0.337 nan 8.270 nan 0.000 0.430 166 V N 1.006 120.970 119.914 0.084 0.000 2.343 166 V HA -0.259 3.870 4.120 0.015 0.000 0.247 166 V C 2.137 178.240 176.094 0.016 0.000 1.051 166 V CA 2.044 64.382 62.300 0.064 0.000 1.036 166 V CB -0.510 31.434 31.823 0.201 0.000 0.654 166 V HN 0.320 nan 8.190 nan 0.000 0.451 167 E N 0.055 120.252 120.200 -0.005 0.000 2.110 167 E HA -0.222 4.137 4.350 0.015 0.000 0.193 167 E C 2.134 178.703 176.600 -0.051 0.000 0.988 167 E CA 1.609 58.008 56.400 -0.001 0.000 0.804 167 E CB -0.338 29.300 29.700 -0.102 0.000 0.745 167 E HN 0.539 nan 8.360 nan 0.000 0.458 168 M N -0.490 119.065 119.600 -0.075 0.000 2.108 168 M HA -0.161 4.328 4.480 0.015 0.000 0.261 168 M C 2.079 178.332 176.300 -0.080 0.000 1.066 168 M CA 1.390 56.652 55.300 -0.065 0.000 1.107 168 M CB -0.246 32.322 32.600 -0.053 0.000 1.356 168 M HN 0.190 nan 8.290 nan 0.000 0.406 169 I N -0.060 120.425 120.570 -0.141 0.000 2.233 169 I HA -0.281 3.899 4.170 0.015 0.000 0.243 169 I C 2.162 178.155 176.117 -0.208 0.000 1.093 169 I CA 1.121 62.249 61.300 -0.286 0.000 1.380 169 I CB -0.325 37.286 38.000 -0.648 0.000 1.067 169 I HN 0.260 nan 8.210 nan 0.000 0.413 170 L N 0.590 121.726 121.223 -0.145 0.000 2.127 170 L HA -0.201 4.148 4.340 0.015 0.000 0.211 170 L C 1.532 178.377 176.870 -0.041 0.000 1.089 170 L CA 1.138 55.932 54.840 -0.078 0.000 0.757 170 L CB -0.579 41.459 42.059 -0.035 0.000 0.899 170 L HN 0.353 nan 8.230 nan 0.000 0.434 171 N N -0.110 118.568 118.700 -0.037 0.000 2.270 171 N HA -0.002 4.747 4.740 0.015 0.000 0.198 171 N C 0.389 175.891 175.510 -0.014 0.000 1.117 171 N CA 0.169 53.207 53.050 -0.020 0.000 0.845 171 N CB 0.162 38.638 38.487 -0.019 0.000 0.980 171 N HN 0.255 nan 8.380 nan 0.000 0.486 172 K N 2.461 122.851 120.400 -0.016 0.000 2.472 172 K HA 0.071 4.400 4.320 0.015 0.000 0.280 172 K C -2.423 174.189 176.600 0.020 0.000 1.028 172 K CA -1.092 55.201 56.287 0.010 0.000 1.045 172 K CB 0.450 32.971 32.500 0.034 0.000 0.902 172 K HN -0.131 nan 8.250 nan 0.000 0.478 173 P HA 0.030 nan 4.420 nan 0.000 0.267 173 P C 0.039 177.353 177.300 0.023 0.000 1.209 173 P CA 0.594 63.703 63.100 0.016 0.000 0.763 173 P CB 0.790 32.498 31.700 0.014 0.000 0.816 174 G N 2.207 111.015 108.800 0.013 0.000 2.143 174 G HA2 -0.271 3.698 3.960 0.015 0.000 0.248 174 G HA3 -0.271 3.698 3.960 0.015 0.000 0.248 174 G C -0.011 174.898 174.900 0.015 0.000 0.991 174 G CA -0.345 44.759 45.100 0.008 0.000 0.689 174 G HN 0.601 nan 8.290 nan 0.000 0.522 175 L N 0.015 121.257 121.223 0.033 0.000 2.578 175 L HA 0.360 4.709 4.340 0.015 0.000 0.279 175 L C 1.430 178.293 176.870 -0.013 0.000 1.227 175 L CA 1.462 56.342 54.840 0.067 0.000 0.900 175 L CB 0.384 42.483 42.059 0.068 0.000 1.144 175 L HN 0.287 nan 8.230 nan 0.000 0.496 176 K N 3.901 124.268 120.400 -0.055 0.000 2.262 176 K HA 0.149 4.478 4.320 0.015 0.000 0.200 176 K C -0.756 175.491 176.600 -0.590 0.000 1.058 176 K CA 0.461 56.520 56.287 -0.379 0.000 0.974 176 K CB 0.361 32.535 32.500 -0.543 0.000 0.910 176 K HN 0.435 nan 8.250 nan 0.000 0.484 177 Y N 1.513 121.918 120.300 0.174 0.000 2.373 177 Y HA 0.308 4.867 4.550 0.016 0.000 0.336 177 Y C -0.440 175.677 175.900 0.362 0.000 0.979 177 Y CA -1.293 56.924 58.100 0.194 0.000 1.080 177 Y CB 1.352 39.876 38.460 0.106 0.000 1.190 177 Y HN -0.285 nan 8.280 nan 0.000 0.446 178 K N 4.064 124.677 120.400 0.355 0.000 2.258 178 K HA 0.271 4.600 4.320 0.015 0.000 0.264 178 K C -2.538 174.257 176.600 0.325 0.000 1.007 178 K CA -1.628 54.800 56.287 0.235 0.000 0.941 178 K CB 0.210 32.770 32.500 0.101 0.000 0.966 178 K HN 0.292 nan 8.250 nan 0.000 0.480 179 P HA -0.051 nan 4.420 nan 0.000 0.268 179 P C -0.454 176.910 177.300 0.106 0.000 1.204 179 P CA 0.222 63.410 63.100 0.147 0.000 0.768 179 P CB 0.903 32.477 31.700 -0.211 0.000 0.842 180 A N 3.073 125.972 122.820 0.132 0.000 1.984 180 A HA 0.192 4.521 4.320 0.015 0.000 0.214 180 A C 0.594 178.205 177.584 0.045 0.000 1.173 180 A CA 1.169 53.257 52.037 0.084 0.000 0.673 180 A CB 0.045 19.105 19.000 0.101 0.000 0.830 180 A HN 0.421 nan 8.150 nan 0.000 0.453 181 V N -0.030 119.907 119.914 0.039 0.000 2.888 181 V HA 0.293 4.422 4.120 0.015 0.000 0.309 181 V C -1.020 175.063 176.094 -0.020 0.000 1.114 181 V CA -0.914 61.396 62.300 0.017 0.000 0.940 181 V CB 1.953 33.803 31.823 0.044 0.000 1.021 181 V HN 0.484 nan 8.190 nan 0.000 0.426 182 N N 2.708 121.398 118.700 -0.017 0.000 2.479 182 N HA 0.359 5.108 4.740 0.015 0.000 0.261 182 N C -0.800 174.718 175.510 0.013 0.000 0.979 182 N CA -0.440 52.594 53.050 -0.027 0.000 0.930 182 N CB 1.498 39.988 38.487 0.005 0.000 1.172 182 N HN 0.809 nan 8.380 nan 0.000 0.499 183 Q N 5.601 125.415 119.800 0.024 0.000 2.322 183 Q HA 0.397 4.746 4.340 0.015 0.000 0.256 183 Q C -0.769 175.309 176.000 0.130 0.000 0.960 183 Q CA -0.492 55.367 55.803 0.092 0.000 0.934 183 Q CB 0.658 29.464 28.738 0.113 0.000 1.200 183 Q HN 0.666 nan 8.270 nan 0.000 0.435 184 I N -0.266 120.320 120.570 0.028 0.000 2.969 184 I HA 0.541 4.720 4.170 0.015 0.000 0.307 184 I C -0.672 175.013 176.117 -0.721 0.000 1.149 184 I CA -1.238 59.939 61.300 -0.205 0.000 1.008 184 I CB 2.079 40.015 38.000 -0.107 0.000 1.232 184 I HN 0.519 nan 8.210 nan 0.000 0.435 185 E N 2.501 121.990 120.200 -1.185 0.000 2.415 185 E HA 0.267 4.626 4.350 0.015 0.000 0.263 185 E C -1.489 174.805 176.600 -0.511 0.000 0.995 185 E CA -0.067 55.687 56.400 -1.077 0.000 0.915 185 E CB 0.952 30.250 29.700 -0.671 0.000 0.951 185 E HN 0.722 nan 8.360 nan 0.000 0.449 186 C N 5.392 124.487 119.300 -0.342 0.000 2.989 186 C HA 0.551 5.020 4.460 0.015 0.000 0.397 186 C C -1.731 173.187 174.990 -0.121 0.000 1.022 186 C CA -0.392 58.447 59.018 -0.298 0.000 1.232 186 C CB 0.002 27.628 27.740 -0.190 0.000 1.638 186 C HN 1.055 nan 8.230 nan 0.000 0.534 187 H N 2.336 121.475 119.070 0.114 0.000 2.887 187 H HA 0.481 5.045 4.556 0.014 0.000 0.290 187 H C -2.965 172.515 175.328 0.254 0.000 1.429 187 H CA -1.185 54.981 56.048 0.197 0.000 1.137 187 H CB -0.070 29.771 29.762 0.131 0.000 1.824 187 H HN 0.064 nan 8.280 nan 0.000 0.520 188 P HA -0.093 nan 4.420 nan 0.000 0.225 188 P C 0.222 177.751 177.300 0.382 0.000 1.148 188 P CA 1.288 64.515 63.100 0.211 0.000 0.779 188 P CB -0.003 31.650 31.700 -0.077 0.000 0.780 189 Y N -1.942 118.702 120.300 0.575 0.000 2.482 189 Y HA 0.339 4.897 4.550 0.013 0.000 0.270 189 Y C 0.989 177.115 175.900 0.377 0.000 1.152 189 Y CA -0.549 57.844 58.100 0.488 0.000 1.292 189 Y CB -0.133 38.666 38.460 0.565 0.000 1.070 189 Y HN -0.141 nan 8.280 nan 0.000 0.528 190 L N 0.466 121.833 121.223 0.240 0.000 2.492 190 L HA 0.280 4.630 4.340 0.015 0.000 0.259 190 L C 0.893 177.690 176.870 -0.121 0.000 1.229 190 L CA 0.050 54.861 54.840 -0.049 0.000 0.903 190 L CB 0.331 42.218 42.059 -0.287 0.000 1.114 190 L HN 0.076 nan 8.230 nan 0.000 0.494 191 T N -1.986 112.580 114.554 0.020 0.000 3.067 191 T HA 0.016 4.375 4.350 0.015 0.000 0.261 191 T C 0.675 175.345 174.700 -0.049 0.000 1.110 191 T CA 0.458 62.578 62.100 0.032 0.000 1.113 191 T CB -0.117 68.820 68.868 0.115 0.000 0.917 191 T HN 0.539 nan 8.240 nan 0.000 0.499 192 Q N 0.376 120.137 119.800 -0.064 0.000 2.487 192 Q HA -0.216 4.133 4.340 0.015 0.000 0.279 192 Q C 0.693 176.638 176.000 -0.093 0.000 1.228 192 Q CA 0.949 56.704 55.803 -0.080 0.000 0.873 192 Q CB -1.893 26.786 28.738 -0.098 0.000 1.260 192 Q HN 0.768 nan 8.270 nan 0.000 0.471 193 E N 0.566 120.707 120.200 -0.099 0.000 2.085 193 E HA -0.176 4.183 4.350 0.015 0.000 0.194 193 E C 1.600 178.084 176.600 -0.193 0.000 0.994 193 E CA 1.263 57.590 56.400 -0.122 0.000 0.801 193 E CB 0.041 29.682 29.700 -0.099 0.000 0.743 193 E HN 0.427 nan 8.360 nan 0.000 0.453 194 K N 0.342 120.545 120.400 -0.328 0.000 2.062 194 K HA -0.102 4.227 4.320 0.015 0.000 0.205 194 K C 2.185 178.487 176.600 -0.497 0.000 1.051 194 K CA 0.554 56.439 56.287 -0.670 0.000 0.941 194 K CB -0.097 31.586 32.500 -1.362 0.000 0.719 194 K HN 0.015 nan 8.250 nan 0.000 0.440 195 L N 1.522 122.646 121.223 -0.165 0.000 2.109 195 L HA -0.053 4.296 4.340 0.015 0.000 0.207 195 L C 1.863 178.818 176.870 0.141 0.000 1.086 195 L CA 1.346 56.298 54.840 0.186 0.000 0.760 195 L CB -0.168 42.020 42.059 0.215 0.000 0.910 195 L HN 0.101 nan 8.230 nan 0.000 0.437 196 I N -0.817 119.762 120.570 0.016 0.000 2.179 196 I HA -0.326 3.853 4.170 0.015 0.000 0.242 196 I C 2.580 178.695 176.117 -0.003 0.000 1.088 196 I CA 1.565 62.861 61.300 -0.006 0.000 1.357 196 I CB -0.333 37.628 38.000 -0.064 0.000 1.051 196 I HN 0.443 nan 8.210 nan 0.000 0.409 197 Q N 0.337 120.119 119.800 -0.030 0.000 2.061 197 Q HA -0.300 4.050 4.340 0.015 0.000 0.204 197 Q C 2.354 178.375 176.000 0.034 0.000 0.984 197 Q CA 2.124 57.911 55.803 -0.028 0.000 0.846 197 Q CB -0.328 28.368 28.738 -0.070 0.000 0.902 197 Q HN 0.561 nan 8.270 nan 0.000 0.421 198 Y N 0.368 120.671 120.300 0.006 0.000 2.114 198 Y HA -0.297 4.262 4.550 0.014 0.000 0.284 198 Y C 2.329 178.275 175.900 0.077 0.000 1.143 198 Y CA 1.876 60.040 58.100 0.106 0.000 1.135 198 Y CB -0.733 37.897 38.460 0.282 0.000 0.980 198 Y HN 0.281 nan 8.280 nan 0.000 0.499 199 C N 0.755 120.101 119.300 0.075 0.000 2.432 199 C HA -0.210 4.259 4.460 0.015 0.000 0.277 199 C C 2.632 177.549 174.990 -0.122 0.000 1.249 199 C CA 1.493 60.484 59.018 -0.045 0.000 1.725 199 C CB -1.207 26.582 27.740 0.081 0.000 2.028 199 C HN 0.643 nan 8.230 nan 0.000 0.477 200 Q N 0.980 120.735 119.800 -0.076 0.000 2.124 200 Q HA -0.170 4.179 4.340 0.015 0.000 0.202 200 Q C 2.377 178.316 176.000 -0.102 0.000 0.977 200 Q CA 1.929 57.686 55.803 -0.078 0.000 0.850 200 Q CB -0.363 28.339 28.738 -0.061 0.000 0.901 200 Q HN 0.859 nan 8.270 nan 0.000 0.429 201 S N 0.481 116.104 115.700 -0.128 0.000 2.442 201 S HA -0.082 4.397 4.470 0.015 0.000 0.236 201 S C 1.551 176.051 174.600 -0.167 0.000 1.007 201 S CA 0.797 58.918 58.200 -0.132 0.000 0.965 201 S CB 0.076 63.206 63.200 -0.116 0.000 0.773 201 S HN 0.117 nan 8.310 nan 0.000 0.504 202 K N 0.696 120.950 120.400 -0.243 0.000 2.374 202 K HA 0.300 4.629 4.320 0.015 0.000 0.196 202 K C 1.282 177.806 176.600 -0.127 0.000 1.023 202 K CA 0.538 56.694 56.287 -0.219 0.000 1.103 202 K CB -0.180 32.114 32.500 -0.342 0.000 0.848 202 K HN 0.578 nan 8.250 nan 0.000 0.528 203 G N 1.984 110.724 108.800 -0.101 0.000 2.147 203 G HA2 -0.256 3.713 3.960 0.015 0.000 0.244 203 G HA3 -0.256 3.713 3.960 0.015 0.000 0.244 203 G C 0.059 174.930 174.900 -0.048 0.000 1.005 203 G CA -0.049 45.014 45.100 -0.061 0.000 0.713 203 G HN 0.304 nan 8.290 nan 0.000 0.515 204 I N 0.933 121.466 120.570 -0.063 0.000 2.315 204 I HA 0.337 4.516 4.170 0.015 0.000 0.291 204 I C 0.847 176.945 176.117 -0.031 0.000 1.006 204 I CA -1.019 60.257 61.300 -0.039 0.000 1.265 204 I CB 1.620 39.595 38.000 -0.042 0.000 1.387 204 I HN -0.127 nan 8.210 nan 0.000 0.475 205 V N 7.594 127.495 119.914 -0.021 0.000 2.614 205 V HA 0.113 4.242 4.120 0.015 0.000 0.291 205 V C 0.310 176.396 176.094 -0.014 0.000 1.049 205 V CA -0.376 61.909 62.300 -0.025 0.000 1.038 205 V CB 1.493 33.297 31.823 -0.032 0.000 0.980 205 V HN 0.371 nan 8.190 nan 0.000 0.481 206 V N 4.489 124.391 119.914 -0.020 0.000 2.439 206 V HA 0.348 4.477 4.120 0.015 0.000 0.282 206 V C 0.386 176.477 176.094 -0.005 0.000 1.039 206 V CA -0.274 62.019 62.300 -0.011 0.000 0.913 206 V CB 1.783 33.592 31.823 -0.024 0.000 0.983 206 V HN 0.971 nan 8.190 nan 0.000 0.460 207 T N 4.457 119.026 114.554 0.025 0.000 2.771 207 T HA 0.596 4.955 4.350 0.015 0.000 0.281 207 T C 0.128 174.862 174.700 0.056 0.000 0.982 207 T CA -0.238 61.899 62.100 0.062 0.000 0.978 207 T CB 1.412 70.354 68.868 0.123 0.000 0.930 207 T HN 0.866 nan 8.240 nan 0.000 0.447 208 A N 3.934 126.780 122.820 0.042 0.000 2.279 208 A HA 0.601 4.930 4.320 0.015 0.000 0.306 208 A C -0.327 177.339 177.584 0.137 0.000 1.300 208 A CA -0.665 51.384 52.037 0.020 0.000 0.925 208 A CB -0.330 18.663 19.000 -0.013 0.000 1.152 208 A HN 0.821 nan 8.150 nan 0.000 0.544 209 Y N 1.117 121.472 120.300 0.090 0.000 2.432 209 Y HA 0.552 5.121 4.550 0.031 0.000 0.322 209 Y C 0.582 176.598 175.900 0.194 0.000 1.246 209 Y CA -1.288 56.894 58.100 0.137 0.000 1.268 209 Y CB 0.461 39.003 38.460 0.136 0.000 1.276 209 Y HN 0.761 nan 8.280 nan 0.000 0.499 210 S N 1.531 117.573 115.700 0.570 0.000 3.559 210 S HA -0.132 4.347 4.470 0.015 0.000 0.369 210 S C -1.727 173.076 174.600 0.340 0.000 0.987 210 S CA 0.666 59.135 58.200 0.448 0.000 1.187 210 S CB -1.334 62.201 63.200 0.558 0.000 0.914 210 S HN 0.859 nan 8.310 nan 0.000 0.480 211 P HA -0.019 nan 4.420 nan 0.000 0.223 211 P C 0.977 178.377 177.300 0.167 0.000 1.151 211 P CA 0.785 64.021 63.100 0.228 0.000 0.787 211 P CB -0.023 31.779 31.700 0.170 0.000 0.788 212 L N -1.789 119.507 121.223 0.121 0.000 2.607 212 L HA 0.348 4.698 4.340 0.015 0.000 0.228 212 L C 1.464 178.347 176.870 0.022 0.000 1.123 212 L CA 0.543 55.417 54.840 0.058 0.000 0.890 212 L CB -0.846 41.244 42.059 0.052 0.000 1.103 212 L HN 0.067 nan 8.230 nan 0.000 0.468 213 G N -0.096 108.716 108.800 0.021 0.000 2.136 213 G HA2 -0.331 3.638 3.960 0.015 0.000 0.242 213 G HA3 -0.331 3.638 3.960 0.015 0.000 0.242 213 G C 0.518 175.499 174.900 0.136 0.000 0.989 213 G CA 0.333 45.449 45.100 0.027 0.000 0.682 213 G HN 0.309 nan 8.290 nan 0.000 0.522 214 S N -0.240 115.527 115.700 0.111 0.000 3.524 214 S HA -0.154 4.325 4.470 0.015 0.000 0.377 214 S C 0.128 174.713 174.600 -0.026 0.000 0.949 214 S CA 1.162 59.393 58.200 0.052 0.000 1.264 214 S CB -0.324 62.965 63.200 0.148 0.000 0.918 214 S HN 0.694 nan 8.310 nan 0.000 0.517 215 P HA -0.072 nan 4.420 nan 0.000 0.225 215 P C 0.763 177.994 177.300 -0.116 0.000 1.148 215 P CA 1.395 64.472 63.100 -0.039 0.000 0.779 215 P CB -0.152 31.532 31.700 -0.027 0.000 0.780 216 D N -0.317 119.965 120.400 -0.195 0.000 2.328 216 D HA -0.045 4.604 4.640 0.015 0.000 0.221 216 D C 0.756 176.803 176.300 -0.422 0.000 1.072 216 D CA -0.265 53.572 54.000 -0.271 0.000 0.850 216 D CB -0.696 39.939 40.800 -0.275 0.000 0.922 216 D HN 0.261 nan 8.370 nan 0.000 0.516 217 R N 1.033 121.241 120.500 -0.487 0.000 2.570 217 R HA 0.118 4.467 4.340 0.015 0.000 0.277 217 R C -1.682 174.206 176.300 -0.687 0.000 1.039 217 R CA -0.788 54.834 56.100 -0.796 0.000 1.065 217 R CB -0.158 29.593 30.300 -0.914 0.000 0.964 217 R HN -0.137 nan 8.270 nan 0.000 0.428 218 P HA -0.083 nan 4.420 nan 0.000 0.229 218 P C 0.201 177.477 177.300 -0.040 0.000 1.160 218 P CA 0.893 63.857 63.100 -0.226 0.000 0.777 218 P CB -0.081 31.603 31.700 -0.026 0.000 0.814 219 W N -0.977 120.376 121.300 0.090 0.000 3.239 219 W HA 0.681 5.352 4.660 0.017 0.000 0.368 219 W C 0.049 176.635 176.519 0.112 0.000 1.154 219 W CA -0.988 56.413 57.345 0.094 0.000 1.860 219 W CB -1.186 28.336 29.460 0.104 0.000 1.094 219 W HN -0.156 nan 8.180 nan 0.000 0.643 220 A N 2.510 125.345 122.820 0.024 0.000 2.540 220 A HA 0.317 4.646 4.320 0.015 0.000 0.239 220 A C 0.353 178.027 177.584 0.151 0.000 1.061 220 A CA 0.240 52.343 52.037 0.111 0.000 0.758 220 A CB 0.252 19.262 19.000 0.017 0.000 0.991 220 A HN 0.157 nan 8.150 nan 0.000 0.502 221 K N 2.346 122.857 120.400 0.186 0.000 2.267 221 K HA 0.413 4.742 4.320 0.015 0.000 0.246 221 K C -2.191 174.461 176.600 0.086 0.000 0.954 221 K CA -2.225 54.142 56.287 0.134 0.000 0.824 221 K CB 1.207 33.801 32.500 0.157 0.000 1.167 221 K HN 0.225 nan 8.250 nan 0.000 0.431 222 P HA -0.193 nan 4.420 nan 0.000 0.218 222 P C 0.863 178.164 177.300 0.001 0.000 1.148 222 P CA 1.235 64.347 63.100 0.020 0.000 0.822 222 P CB 0.377 32.087 31.700 0.015 0.000 0.784 223 E N -0.729 119.478 120.200 0.011 0.000 2.427 223 E HA -0.067 4.292 4.350 0.015 0.000 0.196 223 E C -0.095 176.464 176.600 -0.067 0.000 1.028 223 E CA 0.602 56.991 56.400 -0.020 0.000 0.864 223 E CB -0.766 28.936 29.700 0.004 0.000 0.813 223 E HN 0.224 nan 8.360 nan 0.000 0.514 224 D N 3.861 124.238 120.400 -0.038 0.000 2.399 224 D HA 0.153 4.802 4.640 0.015 0.000 0.241 224 D C -1.905 174.184 176.300 -0.351 0.000 1.133 224 D CA -1.285 52.624 54.000 -0.151 0.000 0.890 224 D CB 0.570 41.436 40.800 0.110 0.000 1.201 224 D HN 0.128 nan 8.370 nan 0.000 0.432 225 P HA 0.114 nan 4.420 nan 0.000 0.274 225 P C -0.763 176.329 177.300 -0.347 0.000 1.231 225 P CA -0.501 62.247 63.100 -0.586 0.000 0.790 225 P CB 0.879 31.999 31.700 -0.967 0.000 0.951 226 S N 1.684 117.333 115.700 -0.084 0.000 2.718 226 S HA 0.261 4.740 4.470 0.015 0.000 0.294 226 S C 1.173 175.814 174.600 0.068 0.000 1.157 226 S CA -0.741 57.463 58.200 0.006 0.000 1.121 226 S CB -0.285 62.900 63.200 -0.026 0.000 1.015 226 S HN 0.314 nan 8.310 nan 0.000 0.479 227 L N 4.306 125.551 121.223 0.036 0.000 2.012 227 L HA -0.125 4.224 4.340 0.015 0.000 0.210 227 L C 2.086 178.916 176.870 -0.066 0.000 1.073 227 L CA 1.534 56.296 54.840 -0.130 0.000 0.748 227 L CB -0.356 41.543 42.059 -0.266 0.000 0.891 227 L HN 0.663 nan 8.230 nan 0.000 0.431 228 L N -0.729 120.473 121.223 -0.035 0.000 2.275 228 L HA -0.168 4.181 4.340 0.015 0.000 0.215 228 L C 1.874 178.731 176.870 -0.021 0.000 1.119 228 L CA 0.982 55.807 54.840 -0.024 0.000 0.790 228 L CB -0.275 41.775 42.059 -0.014 0.000 0.919 228 L HN 0.322 nan 8.230 nan 0.000 0.443 229 E N -1.296 118.892 120.200 -0.020 0.000 2.481 229 E HA -0.019 4.340 4.350 0.015 0.000 0.198 229 E C 0.118 176.702 176.600 -0.027 0.000 1.027 229 E CA -0.264 56.122 56.400 -0.023 0.000 0.900 229 E CB 0.296 29.981 29.700 -0.026 0.000 0.993 229 E HN 0.198 nan 8.360 nan 0.000 0.482 230 D N 2.090 122.476 120.400 -0.024 0.000 2.358 230 D HA -0.002 4.647 4.640 0.015 0.000 0.258 230 D C -1.436 174.833 176.300 -0.053 0.000 1.223 230 D CA -2.076 51.901 54.000 -0.038 0.000 0.886 230 D CB 1.273 42.059 40.800 -0.023 0.000 1.120 230 D HN -0.053 nan 8.370 nan 0.000 0.482 231 P HA -0.105 nan 4.420 nan 0.000 0.222 231 P C 1.071 178.348 177.300 -0.039 0.000 1.147 231 P CA 0.801 63.875 63.100 -0.044 0.000 0.790 231 P CB 0.399 32.072 31.700 -0.045 0.000 0.780 232 R N -0.453 120.002 120.500 -0.075 0.000 2.092 232 R HA 0.041 4.390 4.340 0.015 0.000 0.231 232 R C 2.497 178.830 176.300 0.055 0.000 1.119 232 R CA 1.060 57.139 56.100 -0.036 0.000 0.970 232 R CB -0.656 29.528 30.300 -0.194 0.000 0.864 232 R HN 0.253 nan 8.270 nan 0.000 0.440 233 I N 0.787 121.373 120.570 0.027 0.000 2.406 233 I HA -0.181 3.998 4.170 0.015 0.000 0.249 233 I C 1.968 178.104 176.117 0.031 0.000 1.122 233 I CA 1.075 62.410 61.300 0.058 0.000 1.431 233 I CB -0.190 37.819 38.000 0.015 0.000 1.087 233 I HN 0.065 nan 8.210 nan 0.000 0.424 234 K N 1.277 121.680 120.400 0.006 0.000 2.103 234 K HA -0.181 4.148 4.320 0.015 0.000 0.207 234 K C 2.253 178.859 176.600 0.009 0.000 1.048 234 K CA 1.637 57.925 56.287 0.001 0.000 0.930 234 K CB -0.274 32.219 32.500 -0.011 0.000 0.716 234 K HN 0.326 nan 8.250 nan 0.000 0.444 235 A N 1.254 124.084 122.820 0.016 0.000 1.930 235 A HA -0.114 4.215 4.320 0.015 0.000 0.217 235 A C 2.078 179.681 177.584 0.031 0.000 1.175 235 A CA 1.147 53.194 52.037 0.017 0.000 0.627 235 A CB -0.464 18.547 19.000 0.019 0.000 0.815 235 A HN 0.171 nan 8.150 nan 0.000 0.443 236 I N -0.319 120.290 120.570 0.064 0.000 2.252 236 I HA -0.245 3.934 4.170 0.015 0.000 0.245 236 I C 2.956 179.163 176.117 0.150 0.000 1.102 236 I CA 0.933 62.299 61.300 0.111 0.000 1.385 236 I CB -0.317 37.761 38.000 0.129 0.000 1.064 236 I HN 0.350 nan 8.210 nan 0.000 0.414 237 A N 0.886 123.758 122.820 0.086 0.000 1.877 237 A HA -0.190 4.139 4.320 0.015 0.000 0.216 237 A C 2.566 180.156 177.584 0.009 0.000 1.186 237 A CA 1.926 53.987 52.037 0.041 0.000 0.620 237 A CB -0.910 18.089 19.000 -0.002 0.000 0.822 237 A HN 0.421 nan 8.150 nan 0.000 0.443 238 A N -0.306 122.512 122.820 -0.003 0.000 1.908 238 A HA -0.210 4.119 4.320 0.015 0.000 0.218 238 A C 2.160 179.718 177.584 -0.043 0.000 1.181 238 A CA 2.046 54.069 52.037 -0.024 0.000 0.627 238 A CB -0.500 18.488 19.000 -0.021 0.000 0.818 238 A HN 0.527 nan 8.150 nan 0.000 0.445 239 K N -1.040 119.324 120.400 -0.060 0.000 2.063 239 K HA -0.205 4.125 4.320 0.015 0.000 0.208 239 K C 1.302 177.759 176.600 -0.238 0.000 1.048 239 K CA 1.621 57.813 56.287 -0.158 0.000 0.928 239 K CB -0.279 32.090 32.500 -0.220 0.000 0.713 239 K HN 0.689 nan 8.250 nan 0.000 0.442 240 H N -0.271 118.774 119.070 -0.042 0.000 2.539 240 H HA 0.019 4.584 4.556 0.015 0.000 0.269 240 H C 0.236 175.469 175.328 -0.160 0.000 0.980 240 H CA 0.177 56.178 56.048 -0.078 0.000 1.152 240 H CB 0.121 29.826 29.762 -0.096 0.000 1.407 240 H HN 0.279 nan 8.280 nan 0.000 0.564 241 N N 1.565 120.236 118.700 -0.047 0.000 2.725 241 N HA -0.177 4.572 4.740 0.015 0.000 0.251 241 N C -0.802 174.626 175.510 -0.136 0.000 1.031 241 N CA 0.544 53.550 53.050 -0.073 0.000 0.720 241 N CB -0.478 37.978 38.487 -0.051 0.000 0.930 241 N HN 0.252 nan 8.380 nan 0.000 0.543 242 K N -0.853 119.435 120.400 -0.185 0.000 2.378 242 K HA 0.528 4.857 4.320 0.015 0.000 0.244 242 K C 0.377 176.887 176.600 -0.150 0.000 1.039 242 K CA -0.303 55.821 56.287 -0.272 0.000 0.863 242 K CB 0.920 33.033 32.500 -0.644 0.000 1.326 242 K HN 0.275 nan 8.250 nan 0.000 0.460 243 T N -2.200 112.283 114.554 -0.119 0.000 2.874 243 T HA 0.147 4.506 4.350 0.015 0.000 0.281 243 T C 1.211 175.889 174.700 -0.036 0.000 0.994 243 T CA -0.218 61.848 62.100 -0.056 0.000 1.015 243 T CB 0.745 69.595 68.868 -0.029 0.000 1.028 243 T HN 0.445 nan 8.240 nan 0.000 0.523 244 T N 1.487 116.032 114.554 -0.016 0.000 2.720 244 T HA -0.066 4.293 4.350 0.015 0.000 0.268 244 T C 2.404 177.112 174.700 0.013 0.000 1.037 244 T CA 1.454 63.553 62.100 -0.002 0.000 1.144 244 T CB -0.872 67.992 68.868 -0.007 0.000 0.864 244 T HN 0.817 nan 8.240 nan 0.000 0.444 245 A N 1.438 124.267 122.820 0.015 0.000 1.908 245 A HA -0.209 4.120 4.320 0.015 0.000 0.218 245 A C 2.296 179.913 177.584 0.055 0.000 1.181 245 A CA 1.700 53.758 52.037 0.035 0.000 0.627 245 A CB -0.689 18.333 19.000 0.036 0.000 0.818 245 A HN 0.567 nan 8.150 nan 0.000 0.445 246 Q N -0.648 119.178 119.800 0.044 0.000 2.119 246 Q HA -0.096 4.253 4.340 0.015 0.000 0.201 246 Q C 2.123 178.235 176.000 0.187 0.000 0.972 246 Q CA 1.528 57.380 55.803 0.082 0.000 0.847 246 Q CB -0.326 28.411 28.738 -0.002 0.000 0.903 246 Q HN 0.499 nan 8.270 nan 0.000 0.433 247 V N 1.097 121.098 119.914 0.146 0.000 2.343 247 V HA -0.259 3.870 4.120 0.015 0.000 0.247 247 V C 2.137 178.317 176.094 0.143 0.000 1.051 247 V CA 1.546 63.963 62.300 0.194 0.000 1.036 247 V CB -0.470 31.418 31.823 0.108 0.000 0.654 247 V HN 0.360 nan 8.190 nan 0.000 0.451 248 L N -0.839 120.445 121.223 0.101 0.000 2.131 248 L HA -0.159 4.190 4.340 0.015 0.000 0.210 248 L C 2.262 179.223 176.870 0.153 0.000 1.092 248 L CA 1.504 56.416 54.840 0.121 0.000 0.759 248 L CB -0.417 41.689 42.059 0.077 0.000 0.903 248 L HN 0.295 nan 8.230 nan 0.000 0.435 249 I N -0.822 119.810 120.570 0.103 0.000 2.333 249 I HA -0.201 3.978 4.170 0.015 0.000 0.246 249 I C 2.715 178.822 176.117 -0.017 0.000 1.106 249 I CA 0.609 61.939 61.300 0.050 0.000 1.411 249 I CB -0.139 37.878 38.000 0.028 0.000 1.082 249 I HN 0.138 nan 8.210 nan 0.000 0.420 250 R N 1.095 121.584 120.500 -0.019 0.000 2.092 250 R HA -0.202 4.147 4.340 0.015 0.000 0.231 250 R C 2.169 178.417 176.300 -0.087 0.000 1.119 250 R CA 1.429 57.425 56.100 -0.173 0.000 0.970 250 R CB -0.841 29.264 30.300 -0.326 0.000 0.864 250 R HN 0.249 nan 8.270 nan 0.000 0.440 251 F N 2.462 122.338 119.950 -0.122 0.000 2.043 251 F HA -0.132 4.403 4.527 0.013 0.000 0.297 251 F C -1.002 174.741 175.800 -0.096 0.000 1.118 251 F CA 1.561 59.503 58.000 -0.097 0.000 1.202 251 F CB -1.202 37.771 39.000 -0.046 0.000 0.965 251 F HN 0.107 nan 8.300 nan 0.000 0.482 252 P HA -0.189 nan 4.420 nan 0.000 0.218 252 P C 2.005 179.153 177.300 -0.254 0.000 1.149 252 P CA 1.991 64.871 63.100 -0.366 0.000 0.817 252 P CB -0.390 31.198 31.700 -0.187 0.000 0.785 253 M N -0.470 119.010 119.600 -0.201 0.000 2.108 253 M HA -0.187 4.302 4.480 0.015 0.000 0.261 253 M C 2.207 178.393 176.300 -0.191 0.000 1.066 253 M CA 1.879 57.061 55.300 -0.196 0.000 1.107 253 M CB -0.919 31.525 32.600 -0.261 0.000 1.356 253 M HN -0.015 nan 8.290 nan 0.000 0.406 254 Q N -0.252 119.425 119.800 -0.205 0.000 2.482 254 Q HA -0.016 4.333 4.340 0.015 0.000 0.209 254 Q C 1.118 177.017 176.000 -0.168 0.000 0.961 254 Q CA 0.465 56.165 55.803 -0.171 0.000 0.945 254 Q CB 0.118 28.767 28.738 -0.149 0.000 1.012 254 Q HN 0.515 nan 8.270 nan 0.000 0.515 255 R N 0.249 120.617 120.500 -0.220 0.000 2.388 255 R HA 0.134 4.483 4.340 0.015 0.000 0.247 255 R C -0.308 175.899 176.300 -0.155 0.000 0.931 255 R CA -0.034 55.940 56.100 -0.209 0.000 1.082 255 R CB 0.023 30.135 30.300 -0.313 0.000 1.135 255 R HN 0.280 nan 8.270 nan 0.000 0.525 256 N N 0.649 119.269 118.700 -0.133 0.000 2.754 256 N HA -0.169 4.580 4.740 0.015 0.000 0.248 256 N C -0.999 174.453 175.510 -0.097 0.000 1.093 256 N CA 0.213 53.203 53.050 -0.101 0.000 0.699 256 N CB -0.973 37.464 38.487 -0.083 0.000 1.016 256 N HN 0.188 nan 8.380 nan 0.000 0.552 257 L N -0.338 120.816 121.223 -0.115 0.000 2.352 257 L HA 0.663 5.012 4.340 0.015 0.000 0.269 257 L C 0.758 177.589 176.870 -0.064 0.000 1.034 257 L CA -1.259 53.526 54.840 -0.092 0.000 0.806 257 L CB 1.150 43.139 42.059 -0.118 0.000 1.244 257 L HN -0.198 nan 8.230 nan 0.000 0.447 258 V N 1.669 121.568 119.914 -0.026 0.000 2.686 258 V HA 0.421 4.550 4.120 0.015 0.000 0.295 258 V C -0.056 176.062 176.094 0.040 0.000 1.057 258 V CA -0.441 61.873 62.300 0.024 0.000 1.012 258 V CB 2.070 33.929 31.823 0.061 0.000 1.006 258 V HN 0.479 nan 8.190 nan 0.000 0.477 259 V N 5.828 125.776 119.914 0.057 0.000 2.841 259 V HA 0.626 4.755 4.120 0.015 0.000 0.310 259 V C -0.609 175.531 176.094 0.076 0.000 1.090 259 V CA -0.565 61.771 62.300 0.061 0.000 0.930 259 V CB 2.074 33.910 31.823 0.022 0.000 1.014 259 V HN 0.804 nan 8.190 nan 0.000 0.425 260 I N 4.087 124.717 120.570 0.101 0.000 2.956 260 I HA 0.541 4.720 4.170 0.015 0.000 0.311 260 I C -2.580 173.610 176.117 0.122 0.000 1.436 260 I CA -1.772 59.577 61.300 0.081 0.000 0.872 260 I CB 1.271 39.307 38.000 0.060 0.000 2.099 260 I HN 0.369 nan 8.210 nan 0.000 0.624 261 P HA 0.004 nan 4.420 nan 0.000 0.266 261 P C -0.625 176.735 177.300 0.100 0.000 1.195 261 P CA 0.129 63.307 63.100 0.130 0.000 0.768 261 P CB 1.151 32.938 31.700 0.144 0.000 0.838 262 K N 2.109 122.549 120.400 0.066 0.000 2.159 262 K HA 0.491 4.820 4.320 0.015 0.000 0.266 262 K C -0.977 175.615 176.600 -0.013 0.000 0.975 262 K CA -0.423 55.870 56.287 0.011 0.000 0.865 262 K CB 1.055 33.547 32.500 -0.013 0.000 1.087 262 K HN 0.484 nan 8.250 nan 0.000 0.446 263 S N 2.156 117.833 115.700 -0.038 0.000 2.537 263 S HA 0.342 4.821 4.470 0.015 0.000 0.271 263 S C -0.236 174.325 174.600 -0.065 0.000 1.148 263 S CA -0.479 57.694 58.200 -0.045 0.000 0.868 263 S CB 1.171 64.363 63.200 -0.013 0.000 1.115 263 S HN 0.424 nan 8.310 nan 0.000 0.461 264 V N 0.742 120.619 119.914 -0.062 0.000 3.427 264 V HA 0.459 4.588 4.120 0.015 0.000 0.305 264 V C 0.250 176.318 176.094 -0.044 0.000 1.412 264 V CA 0.028 62.293 62.300 -0.059 0.000 1.086 264 V CB 0.050 31.838 31.823 -0.059 0.000 0.964 264 V HN 0.695 nan 8.190 nan 0.000 0.439 265 T N 3.525 118.058 114.554 -0.034 0.000 2.738 265 T HA 0.382 4.742 4.350 0.015 0.000 0.298 265 T C -1.761 172.933 174.700 -0.010 0.000 0.962 265 T CA -0.741 61.347 62.100 -0.021 0.000 0.972 265 T CB 1.586 70.445 68.868 -0.015 0.000 0.928 265 T HN 0.193 nan 8.240 nan 0.000 0.474 266 P HA -0.119 nan 4.420 nan 0.000 0.216 266 P C 1.231 178.544 177.300 0.022 0.000 1.150 266 P CA 1.013 64.113 63.100 -0.001 0.000 0.843 266 P CB 0.284 31.982 31.700 -0.004 0.000 0.787 267 E N -0.877 119.336 120.200 0.021 0.000 2.153 267 E HA -0.134 4.225 4.350 0.015 0.000 0.194 267 E C 2.077 178.708 176.600 0.050 0.000 0.988 267 E CA 1.049 57.469 56.400 0.033 0.000 0.811 267 E CB -0.439 29.274 29.700 0.022 0.000 0.746 267 E HN 0.227 nan 8.360 nan 0.000 0.466 268 R N -0.073 120.453 120.500 0.043 0.000 2.093 268 R HA 0.078 4.427 4.340 0.015 0.000 0.224 268 R C 2.295 178.657 176.300 0.102 0.000 1.101 268 R CA 0.809 56.945 56.100 0.059 0.000 0.979 268 R CB -0.230 30.091 30.300 0.034 0.000 0.877 268 R HN 0.182 nan 8.270 nan 0.000 0.441 269 I N 0.802 121.424 120.570 0.086 0.000 2.208 269 I HA -0.305 3.874 4.170 0.015 0.000 0.245 269 I C 2.587 178.876 176.117 0.288 0.000 1.097 269 I CA 1.454 62.835 61.300 0.134 0.000 1.363 269 I CB -0.405 37.592 38.000 -0.004 0.000 1.051 269 I HN 0.196 nan 8.210 nan 0.000 0.413 270 A N 0.291 123.227 122.820 0.193 0.000 1.873 270 A HA -0.263 4.066 4.320 0.015 0.000 0.215 270 A C 2.333 180.053 177.584 0.226 0.000 1.186 270 A CA 1.883 54.045 52.037 0.208 0.000 0.616 270 A CB -0.691 18.384 19.000 0.124 0.000 0.823 270 A HN 0.512 nan 8.150 nan 0.000 0.442 271 E N 0.039 120.336 120.200 0.162 0.000 2.085 271 E HA -0.259 4.100 4.350 0.015 0.000 0.194 271 E C 1.493 178.185 176.600 0.155 0.000 0.994 271 E CA 1.559 58.036 56.400 0.128 0.000 0.801 271 E CB -0.195 29.554 29.700 0.083 0.000 0.743 271 E HN 0.537 nan 8.360 nan 0.000 0.453 272 N N -0.276 118.544 118.700 0.201 0.000 2.381 272 N HA -0.127 4.622 4.740 0.015 0.000 0.182 272 N C 1.190 176.821 175.510 0.200 0.000 1.025 272 N CA 0.654 53.827 53.050 0.205 0.000 0.888 272 N CB -0.287 38.358 38.487 0.263 0.000 0.965 272 N HN 0.228 nan 8.380 nan 0.000 0.438 273 F N 1.137 121.131 119.950 0.074 0.000 2.664 273 F HA 0.164 4.699 4.527 0.013 0.000 0.296 273 F C 0.601 176.455 175.800 0.089 0.000 1.125 273 F CA 0.334 58.309 58.000 -0.041 0.000 1.444 273 F CB 0.281 39.203 39.000 -0.130 0.000 1.114 273 F HN -0.217 nan 8.300 nan 0.000 0.576 274 K N 1.021 121.508 120.400 0.145 0.000 2.751 274 K HA 0.178 4.507 4.320 0.015 0.000 0.252 274 K C 0.306 176.955 176.600 0.082 0.000 1.277 274 K CA 0.039 56.398 56.287 0.120 0.000 1.226 274 K CB 0.103 32.680 32.500 0.128 0.000 1.658 274 K HN 0.183 nan 8.250 nan 0.000 0.303 275 V N -2.655 117.237 119.914 -0.037 0.000 3.276 275 V HA 0.230 4.359 4.120 0.015 0.000 0.319 275 V C 0.325 176.185 176.094 -0.390 0.000 1.476 275 V CA -0.262 61.982 62.300 -0.093 0.000 1.097 275 V CB -0.558 31.114 31.823 -0.251 0.000 0.988 275 V HN 0.277 nan 8.190 nan 0.000 0.473 276 F N 2.338 122.220 119.950 -0.113 0.000 2.664 276 F HA 0.354 4.890 4.527 0.014 0.000 0.303 276 F C 1.514 177.284 175.800 -0.050 0.000 1.092 276 F CA 0.193 58.110 58.000 -0.139 0.000 1.305 276 F CB 0.535 39.420 39.000 -0.192 0.000 1.054 276 F HN 0.380 nan 8.300 nan 0.000 0.565 277 D N -0.315 120.191 120.400 0.176 0.000 2.431 277 D HA 0.086 4.735 4.640 0.015 0.000 0.213 277 D C 0.053 176.503 176.300 0.250 0.000 1.130 277 D CA 0.029 54.137 54.000 0.180 0.000 0.834 277 D CB -0.406 40.492 40.800 0.163 0.000 0.985 277 D HN 0.194 nan 8.370 nan 0.000 0.504 278 F N -0.801 119.127 119.950 -0.037 0.000 2.711 278 F HA 0.740 5.275 4.527 0.014 0.000 0.313 278 F C -1.702 174.036 175.800 -0.103 0.000 1.141 278 F CA -1.415 56.555 58.000 -0.050 0.000 0.941 278 F CB 1.451 40.416 39.000 -0.057 0.000 1.349 278 F HN -0.184 nan 8.300 nan 0.000 0.464 279 E N 2.118 122.158 120.200 -0.267 0.000 2.275 279 E HA 0.524 4.884 4.350 0.015 0.000 0.270 279 E C -1.816 174.602 176.600 -0.303 0.000 0.882 279 E CA -0.790 55.382 56.400 -0.379 0.000 0.758 279 E CB 1.931 31.544 29.700 -0.146 0.000 1.195 279 E HN 0.844 nan 8.360 nan 0.000 0.419 280 L N 3.172 124.171 121.223 -0.374 0.000 2.397 280 L HA 0.227 4.577 4.340 0.015 0.000 0.271 280 L C 0.749 177.615 176.870 -0.007 0.000 1.148 280 L CA -0.293 54.446 54.840 -0.169 0.000 0.825 280 L CB 1.002 42.997 42.059 -0.107 0.000 1.117 280 L HN 0.612 nan 8.230 nan 0.000 0.456 281 S N 1.159 116.927 115.700 0.113 0.000 2.608 281 S HA 0.110 4.590 4.470 0.015 0.000 0.261 281 S C 1.166 175.790 174.600 0.040 0.000 1.314 281 S CA -0.441 57.807 58.200 0.079 0.000 0.992 281 S CB 1.332 64.592 63.200 0.099 0.000 0.935 281 S HN 0.607 nan 8.310 nan 0.000 0.564 282 S N 0.664 116.378 115.700 0.023 0.000 2.374 282 S HA -0.188 4.291 4.470 0.015 0.000 0.227 282 S C 1.968 176.576 174.600 0.012 0.000 1.037 282 S CA 1.747 59.954 58.200 0.012 0.000 1.024 282 S CB -0.673 62.530 63.200 0.005 0.000 0.861 282 S HN 0.818 nan 8.310 nan 0.000 0.456 283 Q N 1.557 121.366 119.800 0.016 0.000 2.079 283 Q HA -0.120 4.229 4.340 0.015 0.000 0.200 283 Q C 1.393 177.391 176.000 -0.003 0.000 0.974 283 Q CA 1.611 57.418 55.803 0.005 0.000 0.840 283 Q CB -0.545 28.198 28.738 0.009 0.000 0.898 283 Q HN 0.367 nan 8.270 nan 0.000 0.430 284 D N -0.697 119.718 120.400 0.025 0.000 2.104 284 D HA -0.184 4.465 4.640 0.015 0.000 0.194 284 D C 1.723 178.002 176.300 -0.035 0.000 0.994 284 D CA 1.351 55.362 54.000 0.018 0.000 0.830 284 D CB -0.094 40.765 40.800 0.098 0.000 0.959 284 D HN 0.309 nan 8.370 nan 0.000 0.452 285 M N 0.449 120.061 119.600 0.019 0.000 2.117 285 M HA -0.098 4.391 4.480 0.015 0.000 0.262 285 M C 2.270 178.590 176.300 0.032 0.000 1.065 285 M CA 1.171 56.521 55.300 0.084 0.000 1.114 285 M CB -1.410 31.247 32.600 0.096 0.000 1.361 285 M HN -0.035 nan 8.290 nan 0.000 0.408 286 T N 0.602 115.149 114.554 -0.012 0.000 2.720 286 T HA -0.125 4.234 4.350 0.015 0.000 0.268 286 T C 1.867 176.493 174.700 -0.124 0.000 1.037 286 T CA 2.027 64.104 62.100 -0.040 0.000 1.144 286 T CB -0.362 68.489 68.868 -0.028 0.000 0.864 286 T HN 0.411 nan 8.240 nan 0.000 0.444 287 T N 2.345 116.791 114.554 -0.180 0.000 2.674 287 T HA 0.039 4.398 4.350 0.015 0.000 0.265 287 T C 2.018 176.248 174.700 -0.784 0.000 1.039 287 T CA 0.909 62.799 62.100 -0.350 0.000 1.150 287 T CB -0.514 68.216 68.868 -0.230 0.000 0.864 287 T HN 0.226 nan 8.240 nan 0.000 0.427 288 L N 0.448 121.270 121.223 -0.668 0.000 2.042 288 L HA -0.092 4.257 4.340 0.015 0.000 0.210 288 L C 2.483 179.021 176.870 -0.553 0.000 1.076 288 L CA 1.180 55.505 54.840 -0.858 0.000 0.749 288 L CB -0.623 40.798 42.059 -1.062 0.000 0.893 288 L HN 0.245 nan 8.230 nan 0.000 0.432 289 L N -0.445 120.657 121.223 -0.201 0.000 2.131 289 L HA -0.203 4.146 4.340 0.015 0.000 0.210 289 L C 2.759 179.617 176.870 -0.021 0.000 1.092 289 L CA 1.465 56.328 54.840 0.039 0.000 0.759 289 L CB -0.567 41.546 42.059 0.090 0.000 0.903 289 L HN 0.407 nan 8.230 nan 0.000 0.435 290 S N -1.381 114.233 115.700 -0.143 0.000 2.507 290 S HA -0.152 4.327 4.470 0.015 0.000 0.235 290 S C 1.655 176.339 174.600 0.139 0.000 0.988 290 S CA 0.478 58.658 58.200 -0.034 0.000 0.944 290 S CB -0.472 62.694 63.200 -0.057 0.000 0.762 290 S HN 0.375 nan 8.310 nan 0.000 0.526 291 Y N 2.081 122.429 120.300 0.081 0.000 2.583 291 Y HA 0.338 4.897 4.550 0.014 0.000 0.293 291 Y C 1.044 177.085 175.900 0.234 0.000 1.157 291 Y CA -1.427 56.763 58.100 0.150 0.000 1.315 291 Y CB -1.619 36.941 38.460 0.167 0.000 1.021 291 Y HN 0.337 nan 8.280 nan 0.000 0.536 292 N N 2.292 121.181 118.700 0.316 0.000 2.292 292 N HA -0.114 4.635 4.740 0.015 0.000 0.258 292 N C 0.695 176.344 175.510 0.232 0.000 1.261 292 N CA 0.399 53.614 53.050 0.275 0.000 0.845 292 N CB 0.353 38.942 38.487 0.171 0.000 1.064 292 N HN 0.434 nan 8.380 nan 0.000 0.471 293 R N 1.325 121.976 120.500 0.252 0.000 2.569 293 R HA 0.232 4.581 4.340 0.015 0.000 0.422 293 R C 0.026 176.448 176.300 0.203 0.000 0.980 293 R CA -0.541 55.662 56.100 0.172 0.000 1.164 293 R CB -0.628 29.714 30.300 0.070 0.000 1.520 293 R HN 0.514 nan 8.270 nan 0.000 0.567 294 N N 0.871 119.694 118.700 0.206 0.000 2.727 294 N HA -0.227 4.522 4.740 0.015 0.000 0.249 294 N C -1.520 174.127 175.510 0.228 0.000 1.048 294 N CA 0.871 54.019 53.050 0.163 0.000 0.714 294 N CB -0.907 37.650 38.487 0.117 0.000 0.959 294 N HN 0.649 nan 8.380 nan 0.000 0.544 295 W N 1.482 122.865 121.300 0.138 0.000 2.349 295 W HA 0.514 5.183 4.660 0.015 0.000 0.309 295 W C -0.173 176.488 176.519 0.237 0.000 1.083 295 W CA -0.806 56.642 57.345 0.172 0.000 1.224 295 W CB 0.618 30.186 29.460 0.179 0.000 1.256 295 W HN 0.039 nan 8.180 nan 0.000 0.461 296 R N 4.986 125.182 120.500 -0.507 0.000 2.338 296 R HA 0.233 4.582 4.340 0.015 0.000 0.317 296 R C 1.040 176.864 176.300 -0.792 0.000 0.968 296 R CA -0.361 55.441 56.100 -0.497 0.000 0.849 296 R CB 1.783 31.907 30.300 -0.294 0.000 1.128 296 R HN 0.591 nan 8.270 nan 0.000 0.448 297 V N -0.516 119.053 119.914 -0.574 0.000 2.871 297 V HA -0.012 4.117 4.120 0.015 0.000 0.256 297 V C 0.787 177.120 176.094 0.398 0.000 1.082 297 V CA 1.039 63.268 62.300 -0.118 0.000 1.105 297 V CB 0.422 32.291 31.823 0.076 0.000 0.713 297 V HN 0.517 nan 8.190 nan 0.000 0.473 298 S N 0.401 116.299 115.700 0.330 0.000 2.406 298 S HA 0.784 5.263 4.470 0.015 0.000 0.224 298 S C 0.409 175.279 174.600 0.450 0.000 1.426 298 S CA 0.088 58.599 58.200 0.519 0.000 1.179 298 S CB 0.869 64.520 63.200 0.752 0.000 1.042 298 S HN 0.787 nan 8.310 nan 0.000 0.479 299 A N 3.430 126.416 122.820 0.277 0.000 2.431 299 A HA 0.438 4.767 4.320 0.015 0.000 0.239 299 A C 0.792 178.593 177.584 0.361 0.000 1.230 299 A CA -0.410 51.848 52.037 0.367 0.000 0.928 299 A CB -0.305 18.807 19.000 0.188 0.000 1.006 299 A HN 1.282 nan 8.150 nan 0.000 0.520 300 L N -0.391 120.873 121.223 0.069 0.000 3.854 300 L HA -0.211 4.138 4.340 0.015 0.000 0.460 300 L C 0.800 177.660 176.870 -0.018 0.000 1.228 300 L CA 0.374 55.118 54.840 -0.161 0.000 0.760 300 L CB -1.479 40.239 42.059 -0.569 0.000 1.597 300 L HN 0.516 nan 8.230 nan 0.000 0.852 301 L N -0.448 120.716 121.223 -0.099 0.000 2.265 301 L HA -0.147 4.202 4.340 0.015 0.000 0.215 301 L C 2.200 178.978 176.870 -0.153 0.000 1.117 301 L CA 1.342 56.116 54.840 -0.110 0.000 0.782 301 L CB -0.415 41.569 42.059 -0.124 0.000 0.914 301 L HN 0.878 nan 8.230 nan 0.000 0.441 302 S N -2.038 113.566 115.700 -0.159 0.000 2.555 302 S HA -0.094 4.385 4.470 0.015 0.000 0.230 302 S C 1.327 175.849 174.600 -0.130 0.000 0.978 302 S CA 0.302 58.416 58.200 -0.144 0.000 0.934 302 S CB -0.484 62.627 63.200 -0.149 0.000 0.766 302 S HN 0.460 nan 8.310 nan 0.000 0.533 303 C N 2.336 121.563 119.300 -0.123 0.000 3.115 303 C HA 0.350 4.819 4.460 0.015 0.000 0.277 303 C C 2.412 177.271 174.990 -0.218 0.000 1.460 303 C CA -0.066 58.912 59.018 -0.066 0.000 1.789 303 C CB -1.160 26.598 27.740 0.030 0.000 2.674 303 C HN 0.811 nan 8.230 nan 0.000 0.582 304 T N -0.865 113.395 114.554 -0.489 0.000 2.929 304 T HA -0.134 4.225 4.350 0.015 0.000 0.271 304 T C 1.592 176.141 174.700 -0.251 0.000 1.085 304 T CA 1.960 63.553 62.100 -0.845 0.000 1.125 304 T CB -0.325 68.212 68.868 -0.552 0.000 0.874 304 T HN 0.584 nan 8.240 nan 0.000 0.494 305 S N -0.224 115.412 115.700 -0.106 0.000 2.556 305 S HA 0.099 4.579 4.470 0.015 0.000 0.216 305 S C 0.677 175.304 174.600 0.044 0.000 0.970 305 S CA -0.728 57.465 58.200 -0.012 0.000 0.912 305 S CB -0.703 62.468 63.200 -0.049 0.000 0.790 305 S HN 0.659 nan 8.310 nan 0.000 0.504 306 H N 3.397 122.458 119.070 -0.015 0.000 2.848 306 H HA 0.120 4.686 4.556 0.017 0.000 0.341 306 H C 1.457 176.820 175.328 0.058 0.000 1.060 306 H CA 0.980 57.039 56.048 0.018 0.000 1.444 306 H CB 1.086 30.870 29.762 0.036 0.000 1.446 306 H HN 0.481 nan 8.280 nan 0.000 0.583 307 K N 3.139 123.575 120.400 0.061 0.000 2.160 307 K HA -0.142 4.188 4.320 0.015 0.000 0.206 307 K C 0.045 176.767 176.600 0.204 0.000 1.047 307 K CA 1.893 58.245 56.287 0.109 0.000 0.930 307 K CB 0.266 32.765 32.500 -0.002 0.000 0.720 307 K HN 0.432 nan 8.250 nan 0.000 0.450 308 D N 0.046 120.674 120.400 0.379 0.000 2.463 308 D HA -0.001 4.648 4.640 0.015 0.000 0.224 308 D C -0.670 175.586 176.300 -0.072 0.000 1.174 308 D CA -0.353 53.695 54.000 0.081 0.000 0.829 308 D CB -0.180 40.620 40.800 -0.001 0.000 0.993 308 D HN 0.172 nan 8.370 nan 0.000 0.497 309 Y N 3.427 123.668 120.300 -0.099 0.000 2.721 309 Y HA 0.010 4.567 4.550 0.011 0.000 0.329 309 Y C -1.280 174.396 175.900 -0.373 0.000 1.211 309 Y CA -1.147 56.785 58.100 -0.280 0.000 1.512 309 Y CB 0.977 39.271 38.460 -0.277 0.000 1.249 309 Y HN -0.048 nan 8.280 nan 0.000 0.549 310 P HA -0.044 nan 4.420 nan 0.000 0.235 310 P C 0.186 177.106 177.300 -0.633 0.000 1.177 310 P CA 0.984 63.570 63.100 -0.856 0.000 0.785 310 P CB 0.232 31.351 31.700 -0.968 0.000 0.885 311 F N -1.227 118.290 119.950 -0.723 0.000 2.639 311 F HA 0.216 4.749 4.527 0.009 0.000 0.300 311 F C 2.083 177.886 175.800 0.005 0.000 1.109 311 F CA -0.505 57.323 58.000 -0.286 0.000 1.335 311 F CB -1.036 37.827 39.000 -0.227 0.000 1.014 311 F HN -0.027 nan 8.300 nan 0.000 0.537 312 H N -0.316 118.934 119.070 0.300 0.000 2.403 312 H HA 0.040 4.607 4.556 0.017 0.000 0.298 312 H C 0.916 176.333 175.328 0.148 0.000 1.059 312 H CA 0.638 56.831 56.048 0.242 0.000 1.363 312 H CB 0.004 29.887 29.762 0.201 0.000 1.410 312 H HN 0.116 nan 8.280 nan 0.000 0.528 313 E N 1.514 121.839 120.200 0.209 0.000 2.415 313 E HA -0.083 4.276 4.350 0.015 0.000 0.262 313 E C 1.343 178.018 176.600 0.124 0.000 1.038 313 E CA 0.108 56.575 56.400 0.111 0.000 0.921 313 E CB 1.083 30.796 29.700 0.021 0.000 0.950 313 E HN 0.466 nan 8.360 nan 0.000 0.438 314 E N 2.232 122.495 120.200 0.106 0.000 2.070 314 E HA -0.191 4.168 4.350 0.015 0.000 0.197 314 E C 0.311 177.056 176.600 0.241 0.000 1.004 314 E CA 1.405 57.907 56.400 0.170 0.000 0.805 314 E CB 0.140 29.970 29.700 0.218 0.000 0.744 314 E HN 0.409 nan 8.360 nan 0.000 0.451 315 F N 0.000 119.942 119.950 -0.013 0.000 2.286 315 F HA 0.000 4.535 4.527 0.014 0.000 0.279 315 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 315 F CB 0.000 38.914 39.000 -0.143 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574