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 3ocu_1_A DATA FIRST_RESID 9 DATA SEQUENCE EEHANMQLQQ QAVLGLNWMQ DSGEYKALAY QAYNAAKVAF DHAKVAKGKK DATA SEQUENCE KAVVADLNET MLDNSPYAGW QVQNNKPFDG KDWTRWVDAR QSRAVPGAVE DATA SEQUENCE FNNYVNSHNG KVFYVTNRKD STEKSGTIDD MKRLGFNGVE ESAFYLKKDK DATA SEQUENCE SAKAARFAEI EKQGYEIVLY VGDNLDDFGN TVYGKLNADR RAFVDQNQGK DATA SEQUENCE FGKTFIMLPN ANYGGWEGGL AEGYFKKDTQ GQIKARLDAV QAWDGKL 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.617 176.600 0.028 0.000 1.382 9 E CA 0.000 56.414 56.400 0.024 0.000 0.976 9 E CB 0.000 29.723 29.700 0.038 0.000 0.812 10 E N -0.056 120.163 120.200 0.031 0.000 2.150 10 E HA -0.174 4.177 4.350 0.002 0.000 0.193 10 E C 1.742 178.359 176.600 0.030 0.000 0.985 10 E CA 1.973 58.383 56.400 0.016 0.000 0.814 10 E CB -0.608 29.100 29.700 0.013 0.000 0.752 10 E HN 0.877 nan 8.360 nan 0.000 0.466 11 H N -0.110 118.946 119.070 -0.024 0.000 2.357 11 H HA 0.211 4.768 4.556 0.002 0.000 0.301 11 H C 2.372 177.688 175.328 -0.020 0.000 1.082 11 H CA 2.065 58.100 56.048 -0.022 0.000 1.342 11 H CB -0.177 29.575 29.762 -0.017 0.000 1.389 11 H HN 0.445 nan 8.280 nan 0.000 0.511 12 A N 0.205 123.062 122.820 0.061 0.000 1.902 12 A HA -0.202 4.119 4.320 0.002 0.000 0.217 12 A C 2.171 179.732 177.584 -0.038 0.000 1.181 12 A CA 1.767 53.808 52.037 0.007 0.000 0.623 12 A CB -0.681 18.334 19.000 0.025 0.000 0.818 12 A HN 0.673 nan 8.150 nan 0.000 0.443 13 N N -0.928 117.750 118.700 -0.036 0.000 2.166 13 N HA -0.164 4.577 4.740 0.002 0.000 0.186 13 N C 1.871 177.333 175.510 -0.080 0.000 1.019 13 N CA 1.503 54.523 53.050 -0.049 0.000 0.856 13 N CB -0.233 38.225 38.487 -0.049 0.000 0.993 13 N HN 0.605 nan 8.380 nan 0.000 0.426 14 M N 0.995 120.526 119.600 -0.116 0.000 2.099 14 M HA -0.240 4.241 4.480 0.002 0.000 0.262 14 M C 2.360 178.575 176.300 -0.142 0.000 1.067 14 M CA 1.568 56.780 55.300 -0.146 0.000 1.124 14 M CB -0.017 32.465 32.600 -0.196 0.000 1.353 14 M HN 0.136 nan 8.290 nan 0.000 0.410 15 Q N 0.148 119.845 119.800 -0.172 0.000 2.084 15 Q HA -0.238 4.103 4.340 0.002 0.000 0.202 15 Q C 2.016 177.985 176.000 -0.052 0.000 0.978 15 Q CA 1.785 57.516 55.803 -0.120 0.000 0.844 15 Q CB -0.271 28.401 28.738 -0.110 0.000 0.898 15 Q HN 0.568 nan 8.270 nan 0.000 0.426 16 L N 0.662 121.863 121.223 -0.037 0.000 2.042 16 L HA -0.225 4.116 4.340 0.002 0.000 0.210 16 L C 2.223 179.099 176.870 0.010 0.000 1.076 16 L CA 1.766 56.607 54.840 0.002 0.000 0.749 16 L CB -0.275 41.789 42.059 0.009 0.000 0.893 16 L HN 0.251 nan 8.230 nan 0.000 0.432 17 Q N -0.925 118.864 119.800 -0.019 0.000 2.245 17 Q HA -0.099 4.242 4.340 0.002 0.000 0.201 17 Q C 2.185 178.175 176.000 -0.017 0.000 0.955 17 Q CA 0.785 56.577 55.803 -0.019 0.000 0.870 17 Q CB -0.249 28.452 28.738 -0.061 0.000 0.945 17 Q HN 0.585 nan 8.270 nan 0.000 0.461 18 Q N 0.689 120.470 119.800 -0.033 0.000 2.170 18 Q HA -0.133 4.208 4.340 0.002 0.000 0.203 18 Q C 1.771 177.774 176.000 0.005 0.000 0.976 18 Q CA 1.041 56.829 55.803 -0.024 0.000 0.858 18 Q CB -0.049 28.664 28.738 -0.042 0.000 0.907 18 Q HN 0.557 nan 8.270 nan 0.000 0.433 19 Q N -0.509 119.302 119.800 0.018 0.000 2.439 19 Q HA -0.029 4.312 4.340 0.002 0.000 0.211 19 Q C 1.546 177.587 176.000 0.068 0.000 0.978 19 Q CA 0.965 56.794 55.803 0.043 0.000 0.897 19 Q CB 0.030 28.802 28.738 0.055 0.000 0.956 19 Q HN 0.306 nan 8.270 nan 0.000 0.483 20 A N -0.222 122.640 122.820 0.069 0.000 2.178 20 A HA 0.036 4.357 4.320 0.002 0.000 0.211 20 A C 2.071 179.704 177.584 0.082 0.000 1.157 20 A CA 0.119 52.215 52.037 0.097 0.000 0.780 20 A CB 0.081 19.141 19.000 0.100 0.000 0.828 20 A HN 0.156 nan 8.150 nan 0.000 0.476 21 V N -0.282 119.663 119.914 0.053 0.000 2.261 21 V HA -0.238 3.883 4.120 0.002 0.000 0.246 21 V C 2.442 178.574 176.094 0.063 0.000 1.047 21 V CA 2.043 64.370 62.300 0.045 0.000 1.015 21 V CB -0.639 31.198 31.823 0.023 0.000 0.642 21 V HN 0.552 nan 8.190 nan 0.000 0.446 22 L N 1.029 122.288 121.223 0.060 0.000 2.046 22 L HA -0.019 4.322 4.340 0.002 0.000 0.208 22 L C 2.425 179.364 176.870 0.116 0.000 1.077 22 L CA 2.296 57.177 54.840 0.069 0.000 0.747 22 L CB -1.420 40.659 42.059 0.034 0.000 0.896 22 L HN 0.323 nan 8.230 nan 0.000 0.432 23 G N -0.914 107.954 108.800 0.113 0.000 2.422 23 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 23 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 23 G C 1.599 176.643 174.900 0.241 0.000 1.146 23 G CA 0.959 46.169 45.100 0.183 0.000 0.769 23 G HN 0.373 nan 8.290 nan 0.000 0.547 24 L N 0.978 122.294 121.223 0.155 0.000 2.056 24 L HA 0.075 4.416 4.340 0.002 0.000 0.207 24 L C 2.342 179.259 176.870 0.078 0.000 1.078 24 L CA 1.935 56.838 54.840 0.104 0.000 0.749 24 L CB -0.907 41.198 42.059 0.075 0.000 0.901 24 L HN 0.285 nan 8.230 nan 0.000 0.433 25 N N -1.630 117.129 118.700 0.098 0.000 2.061 25 N HA -0.294 4.447 4.740 0.002 0.000 0.193 25 N C 1.573 177.158 175.510 0.124 0.000 1.030 25 N CA 1.641 54.745 53.050 0.089 0.000 0.856 25 N CB -0.453 38.092 38.487 0.097 0.000 1.023 25 N HN 0.517 nan 8.380 nan 0.000 0.424 26 W N 1.806 123.101 121.300 -0.009 0.000 2.355 26 W HA -0.073 4.588 4.660 0.001 0.000 0.309 26 W C 2.039 178.540 176.519 -0.030 0.000 1.206 26 W CA 1.309 58.657 57.345 0.004 0.000 1.284 26 W CB -0.276 29.194 29.460 0.017 0.000 1.145 26 W HN -0.010 nan 8.180 nan 0.000 0.502 27 M N -0.007 119.488 119.600 -0.176 0.000 2.117 27 M HA -0.243 4.238 4.480 0.002 0.000 0.262 27 M C 2.159 178.092 176.300 -0.612 0.000 1.065 27 M CA 1.837 56.718 55.300 -0.700 0.000 1.114 27 M CB -0.673 31.634 32.600 -0.488 0.000 1.361 27 M HN 0.119 nan 8.290 nan 0.000 0.408 28 Q N -0.532 119.107 119.800 -0.268 0.000 2.137 28 Q HA -0.100 4.241 4.340 0.002 0.000 0.198 28 Q C 1.143 177.076 176.000 -0.111 0.000 0.960 28 Q CA 0.841 56.543 55.803 -0.169 0.000 0.847 28 Q CB 0.230 28.926 28.738 -0.070 0.000 0.915 28 Q HN 0.474 nan 8.270 nan 0.000 0.448 29 D N 0.017 120.366 120.400 -0.084 0.000 2.455 29 D HA 0.020 4.661 4.640 0.002 0.000 0.228 29 D C 0.324 176.608 176.300 -0.026 0.000 1.070 29 D CA 0.216 54.198 54.000 -0.029 0.000 0.881 29 D CB 0.599 41.404 40.800 0.009 0.000 1.087 29 D HN 0.089 nan 8.370 nan 0.000 0.498 30 S N -0.520 115.139 115.700 -0.068 0.000 2.580 30 S HA 0.332 4.803 4.470 0.002 0.000 0.274 30 S C 1.435 176.013 174.600 -0.036 0.000 1.329 30 S CA 0.014 58.193 58.200 -0.035 0.000 1.036 30 S CB 1.776 64.950 63.200 -0.044 0.000 0.919 30 S HN 0.077 nan 8.310 nan 0.000 0.515 31 G N 1.596 110.403 108.800 0.011 0.000 2.422 31 G HA2 -0.096 3.865 3.960 0.002 0.000 0.218 31 G HA3 -0.096 3.865 3.960 0.002 0.000 0.218 31 G C 1.075 175.972 174.900 -0.003 0.000 1.140 31 G CA 0.509 45.618 45.100 0.014 0.000 0.775 31 G HN 0.764 nan 8.290 nan 0.000 0.545 32 E N -0.349 119.868 120.200 0.029 0.000 2.085 32 E HA -0.172 4.179 4.350 0.002 0.000 0.194 32 E C 1.925 178.482 176.600 -0.072 0.000 0.994 32 E CA 1.067 57.509 56.400 0.070 0.000 0.801 32 E CB -0.448 29.421 29.700 0.282 0.000 0.743 32 E HN 0.595 nan 8.360 nan 0.000 0.453 33 Y N 1.665 121.696 120.300 -0.448 0.000 2.128 33 Y HA -0.254 4.297 4.550 0.003 0.000 0.284 33 Y C 1.708 177.395 175.900 -0.354 0.000 1.154 33 Y CA 1.785 59.498 58.100 -0.646 0.000 1.149 33 Y CB 0.054 37.939 38.460 -0.958 0.000 0.976 33 Y HN -0.118 nan 8.280 nan 0.000 0.505 34 K N 0.051 120.272 120.400 -0.297 0.000 2.063 34 K HA -0.190 4.131 4.320 0.002 0.000 0.208 34 K C 2.348 178.654 176.600 -0.491 0.000 1.048 34 K CA 1.201 57.228 56.287 -0.433 0.000 0.928 34 K CB -0.470 31.872 32.500 -0.263 0.000 0.713 34 K HN 0.447 nan 8.250 nan 0.000 0.442 35 A N 1.492 124.189 122.820 -0.206 0.000 1.933 35 A HA -0.129 4.192 4.320 0.002 0.000 0.218 35 A C 2.157 179.694 177.584 -0.078 0.000 1.175 35 A CA 1.220 53.238 52.037 -0.031 0.000 0.628 35 A CB -0.578 18.442 19.000 0.033 0.000 0.814 35 A HN 0.154 nan 8.150 nan 0.000 0.444 36 L N -0.833 120.279 121.223 -0.185 0.000 2.083 36 L HA -0.177 4.164 4.340 0.002 0.000 0.209 36 L C 3.079 179.802 176.870 -0.244 0.000 1.083 36 L CA 1.014 55.747 54.840 -0.178 0.000 0.752 36 L CB -0.476 41.481 42.059 -0.170 0.000 0.899 36 L HN 0.431 nan 8.230 nan 0.000 0.433 37 A N -0.693 121.871 122.820 -0.427 0.000 1.877 37 A HA -0.230 4.091 4.320 0.002 0.000 0.216 37 A C 2.076 179.640 177.584 -0.032 0.000 1.186 37 A CA 1.475 53.329 52.037 -0.305 0.000 0.620 37 A CB -0.833 17.907 19.000 -0.433 0.000 0.822 37 A HN 0.332 nan 8.150 nan 0.000 0.443 38 Y N -0.025 120.262 120.300 -0.021 0.000 2.181 38 Y HA -0.229 4.322 4.550 0.002 0.000 0.288 38 Y C 2.655 178.554 175.900 -0.003 0.000 1.146 38 Y CA 1.188 59.305 58.100 0.028 0.000 1.164 38 Y CB -1.047 37.414 38.460 0.002 0.000 0.982 38 Y HN 0.579 nan 8.280 nan 0.000 0.515 39 Q N 0.047 119.915 119.800 0.113 0.000 2.061 39 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 39 Q C 2.388 178.374 176.000 -0.023 0.000 0.984 39 Q CA 1.958 57.782 55.803 0.036 0.000 0.846 39 Q CB -0.287 28.456 28.738 0.009 0.000 0.902 39 Q HN 0.417 nan 8.270 nan 0.000 0.421 40 A N -0.225 122.535 122.820 -0.100 0.000 1.877 40 A HA -0.193 4.128 4.320 0.002 0.000 0.216 40 A C 1.760 179.148 177.584 -0.327 0.000 1.186 40 A CA 1.530 53.424 52.037 -0.238 0.000 0.620 40 A CB -1.045 17.725 19.000 -0.383 0.000 0.822 40 A HN 0.594 nan 8.150 nan 0.000 0.443 41 Y N 0.620 120.865 120.300 -0.091 0.000 2.373 41 Y HA -0.105 4.445 4.550 0.001 0.000 0.293 41 Y C 2.398 178.222 175.900 -0.126 0.000 1.129 41 Y CA 1.139 59.126 58.100 -0.188 0.000 1.226 41 Y CB -0.336 38.093 38.460 -0.053 0.000 1.000 41 Y HN 0.319 nan 8.280 nan 0.000 0.549 42 N N 0.023 118.769 118.700 0.076 0.000 2.120 42 N HA -0.149 4.592 4.740 0.002 0.000 0.188 42 N C 2.058 177.571 175.510 0.005 0.000 1.024 42 N CA 1.408 54.478 53.050 0.033 0.000 0.852 42 N CB -0.678 37.824 38.487 0.025 0.000 1.003 42 N HN 0.351 nan 8.380 nan 0.000 0.424 43 A N 0.903 123.712 122.820 -0.019 0.000 1.933 43 A HA 0.060 4.381 4.320 0.002 0.000 0.218 43 A C 2.346 179.925 177.584 -0.008 0.000 1.175 43 A CA 1.820 53.851 52.037 -0.010 0.000 0.628 43 A CB -0.790 18.198 19.000 -0.019 0.000 0.814 43 A HN 0.311 nan 8.150 nan 0.000 0.444 44 A N -0.145 122.609 122.820 -0.109 0.000 1.902 44 A HA -0.185 4.136 4.320 0.002 0.000 0.217 44 A C 2.136 179.820 177.584 0.167 0.000 1.181 44 A CA 2.015 53.960 52.037 -0.152 0.000 0.623 44 A CB -0.456 18.081 19.000 -0.772 0.000 0.818 44 A HN 0.555 nan 8.150 nan 0.000 0.443 45 K N -0.290 120.231 120.400 0.201 0.000 2.057 45 K HA -0.094 4.227 4.320 0.002 0.000 0.207 45 K C 1.828 178.562 176.600 0.223 0.000 1.049 45 K CA 1.565 58.054 56.287 0.336 0.000 0.931 45 K CB -0.273 32.280 32.500 0.088 0.000 0.714 45 K HN 0.233 nan 8.250 nan 0.000 0.440 46 V N 1.339 121.316 119.914 0.104 0.000 2.287 46 V HA -0.274 3.847 4.120 0.002 0.000 0.248 46 V C 2.447 178.610 176.094 0.114 0.000 1.053 46 V CA 2.070 64.395 62.300 0.043 0.000 1.027 46 V CB -0.747 31.115 31.823 0.065 0.000 0.646 46 V HN 0.506 nan 8.190 nan 0.000 0.447 47 A N -0.602 122.331 122.820 0.188 0.000 1.902 47 A HA -0.238 4.083 4.320 0.002 0.000 0.217 47 A C 2.117 179.840 177.584 0.231 0.000 1.181 47 A CA 2.030 54.191 52.037 0.206 0.000 0.623 47 A CB -0.709 18.384 19.000 0.156 0.000 0.818 47 A HN 0.542 nan 8.150 nan 0.000 0.443 48 F N 1.214 121.278 119.950 0.190 0.000 2.102 48 F HA -0.173 4.356 4.527 0.004 0.000 0.298 48 F C 1.721 177.604 175.800 0.139 0.000 1.105 48 F CA 2.089 60.209 58.000 0.201 0.000 1.239 48 F CB -0.171 39.017 39.000 0.312 0.000 0.991 48 F HN 0.221 nan 8.300 nan 0.000 0.474 49 D N -0.978 119.501 120.400 0.132 0.000 2.178 49 D HA -0.171 4.470 4.640 0.002 0.000 0.201 49 D C 2.069 178.284 176.300 -0.142 0.000 0.980 49 D CA 1.248 55.223 54.000 -0.041 0.000 0.842 49 D CB -0.462 40.322 40.800 -0.027 0.000 0.948 49 D HN 0.428 nan 8.370 nan 0.000 0.472 50 H N 0.063 119.118 119.070 -0.026 0.000 2.535 50 H HA 0.277 4.831 4.556 -0.003 0.000 0.273 50 H C 0.603 175.883 175.328 -0.080 0.000 0.983 50 H CA 0.265 56.289 56.048 -0.040 0.000 1.238 50 H CB -0.070 29.682 29.762 -0.017 0.000 1.412 50 H HN -0.011 nan 8.280 nan 0.000 0.562 51 A N 1.490 124.300 122.820 -0.016 0.000 2.477 51 A HA 0.290 4.611 4.320 0.002 0.000 0.246 51 A C 0.275 177.803 177.584 -0.093 0.000 1.078 51 A CA -0.166 51.834 52.037 -0.062 0.000 0.770 51 A CB 0.288 19.227 19.000 -0.101 0.000 1.011 51 A HN 0.134 nan 8.150 nan 0.000 0.494 52 K N 0.844 121.210 120.400 -0.055 0.000 2.316 52 K HA 0.656 4.977 4.320 0.002 0.000 0.251 52 K C -0.260 176.317 176.600 -0.039 0.000 0.934 52 K CA -0.177 56.080 56.287 -0.051 0.000 0.802 52 K CB 1.592 34.072 32.500 -0.033 0.000 1.171 52 K HN 1.341 nan 8.250 nan 0.000 0.426 53 V N -1.264 118.629 119.914 -0.034 0.000 3.103 53 V HA 0.930 5.051 4.120 0.002 0.000 0.318 53 V C 0.322 176.406 176.094 -0.016 0.000 1.114 53 V CA -1.261 61.029 62.300 -0.017 0.000 1.020 53 V CB 1.542 33.361 31.823 -0.006 0.000 1.085 53 V HN 1.028 nan 8.190 nan 0.000 0.446 54 A N 1.044 123.858 122.820 -0.009 0.000 2.483 54 A HA 0.561 4.882 4.320 0.002 0.000 0.238 54 A C 0.841 178.416 177.584 -0.015 0.000 1.070 54 A CA 0.406 52.437 52.037 -0.010 0.000 0.770 54 A CB -0.431 18.566 19.000 -0.004 0.000 1.008 54 A HN 1.970 nan 8.150 nan 0.000 0.497 55 K N 0.695 121.086 120.400 -0.015 0.000 2.511 55 K HA 0.437 4.758 4.320 0.002 0.000 0.280 55 K C 1.543 178.131 176.600 -0.021 0.000 1.008 55 K CA 0.796 57.073 56.287 -0.018 0.000 1.050 55 K CB -0.853 31.638 32.500 -0.015 0.000 0.889 55 K HN 2.632 nan 8.250 nan 0.000 0.484 56 G N 0.603 109.386 108.800 -0.027 0.000 2.199 56 G HA2 -0.191 3.770 3.960 0.002 0.000 0.254 56 G HA3 -0.191 3.770 3.960 0.002 0.000 0.254 56 G C 0.302 175.170 174.900 -0.052 0.000 0.982 56 G CA 0.471 45.550 45.100 -0.036 0.000 0.632 56 G HN 0.711 nan 8.290 nan 0.000 0.529 57 K N 0.720 121.092 120.400 -0.047 0.000 2.098 57 K HA 0.535 4.856 4.320 0.002 0.000 0.261 57 K C 0.432 176.986 176.600 -0.077 0.000 0.987 57 K CA -0.394 55.857 56.287 -0.061 0.000 0.916 57 K CB 1.305 33.793 32.500 -0.021 0.000 1.039 57 K HN 0.314 nan 8.250 nan 0.000 0.455 58 K N 1.639 121.951 120.400 -0.146 0.000 2.110 58 K HA 0.250 4.571 4.320 0.002 0.000 0.263 58 K C -0.228 176.439 176.600 0.112 0.000 0.975 58 K CA -0.579 55.645 56.287 -0.105 0.000 0.895 58 K CB 1.175 33.434 32.500 -0.402 0.000 1.060 58 K HN 0.217 nan 8.250 nan 0.000 0.448 59 K N 1.528 122.032 120.400 0.174 0.000 2.312 59 K HA 0.269 4.590 4.320 0.002 0.000 0.287 59 K C -0.633 176.179 176.600 0.355 0.000 1.062 59 K CA -0.319 56.098 56.287 0.217 0.000 0.934 59 K CB 1.175 33.757 32.500 0.137 0.000 1.027 59 K HN 0.589 nan 8.250 nan 0.000 0.478 60 A N 2.817 125.824 122.820 0.313 0.000 2.340 60 A HA 0.593 4.914 4.320 0.002 0.000 0.331 60 A C -0.787 176.864 177.584 0.112 0.000 1.140 60 A CA -0.726 51.433 52.037 0.203 0.000 0.801 60 A CB 1.279 20.390 19.000 0.186 0.000 1.234 60 A HN 0.442 nan 8.150 nan 0.000 0.469 61 V N 2.112 122.050 119.914 0.039 0.000 2.495 61 V HA 0.389 4.510 4.120 0.002 0.000 0.298 61 V C -0.317 175.753 176.094 -0.041 0.000 1.031 61 V CA -0.525 61.793 62.300 0.029 0.000 0.871 61 V CB 1.642 33.518 31.823 0.089 0.000 0.988 61 V HN 0.651 nan 8.190 nan 0.000 0.432 62 V N 4.336 124.179 119.914 -0.119 0.000 2.407 62 V HA 0.763 4.884 4.120 0.002 0.000 0.278 62 V C 0.402 176.567 176.094 0.117 0.000 1.037 62 V CA -0.220 62.043 62.300 -0.063 0.000 0.900 62 V CB 1.462 33.120 31.823 -0.276 0.000 0.983 62 V HN 0.998 nan 8.190 nan 0.000 0.459 63 A N 3.624 126.549 122.820 0.175 0.000 2.343 63 A HA 0.637 4.958 4.320 0.002 0.000 0.316 63 A C -0.509 177.267 177.584 0.320 0.000 1.104 63 A CA -0.649 51.564 52.037 0.294 0.000 0.768 63 A CB 1.200 20.417 19.000 0.362 0.000 1.213 63 A HN 0.825 nan 8.150 nan 0.000 0.456 64 D N 1.425 122.007 120.400 0.304 0.000 2.368 64 D HA 0.274 4.915 4.640 0.002 0.000 0.240 64 D C 0.856 177.329 176.300 0.289 0.000 1.169 64 D CA 0.031 54.195 54.000 0.274 0.000 0.906 64 D CB 0.508 41.428 40.800 0.201 0.000 1.187 64 D HN 0.352 nan 8.370 nan 0.000 0.435 65 L N 1.130 122.510 121.223 0.262 0.000 2.296 65 L HA 0.147 4.488 4.340 0.002 0.000 0.193 65 L C 0.635 177.659 176.870 0.257 0.000 1.123 65 L CA -0.145 54.834 54.840 0.231 0.000 0.805 65 L CB -0.434 41.743 42.059 0.196 0.000 1.004 65 L HN 0.373 nan 8.230 nan 0.000 0.478 66 N N 1.793 120.664 118.700 0.286 0.000 2.452 66 N HA 0.011 4.752 4.740 0.002 0.000 0.266 66 N C -0.038 175.666 175.510 0.324 0.000 1.209 66 N CA 0.436 53.700 53.050 0.358 0.000 0.929 66 N CB 1.064 39.808 38.487 0.428 0.000 1.063 66 N HN 0.141 nan 8.380 nan 0.000 0.472 67 E N -0.418 119.981 120.200 0.333 0.000 3.286 67 E HA -0.181 4.170 4.350 0.002 0.000 0.292 67 E C 0.262 177.012 176.600 0.251 0.000 0.928 67 E CA 1.527 58.093 56.400 0.276 0.000 0.982 67 E CB -1.486 28.332 29.700 0.197 0.000 1.500 67 E HN 0.679 nan 8.360 nan 0.000 0.441 68 T N -2.165 112.554 114.554 0.275 0.000 3.221 68 T HA 0.295 4.646 4.350 0.002 0.000 0.250 68 T C 1.523 176.466 174.700 0.405 0.000 0.988 68 T CA 0.694 62.972 62.100 0.297 0.000 1.163 68 T CB 0.104 69.132 68.868 0.266 0.000 1.098 68 T HN 0.060 nan 8.240 nan 0.000 0.422 69 M N 0.262 120.083 119.600 0.368 0.000 2.653 69 M HA 0.398 4.879 4.480 0.002 0.000 0.259 69 M C -0.279 176.236 176.300 0.359 0.000 1.244 69 M CA 0.455 55.991 55.300 0.392 0.000 1.163 69 M CB 0.731 33.525 32.600 0.324 0.000 1.309 69 M HN 0.044 nan 8.290 nan 0.000 0.509 70 L N 1.048 122.440 121.223 0.282 0.000 2.317 70 L HA 0.356 4.697 4.340 0.002 0.000 0.281 70 L C -0.739 176.319 176.870 0.313 0.000 1.024 70 L CA -0.751 54.255 54.840 0.276 0.000 0.810 70 L CB 1.397 43.586 42.059 0.217 0.000 1.240 70 L HN -0.052 nan 8.230 nan 0.000 0.427 71 D N 2.279 122.861 120.400 0.303 0.000 2.373 71 D HA 0.159 4.800 4.640 0.002 0.000 0.227 71 D C -0.104 176.406 176.300 0.350 0.000 1.091 71 D CA -0.268 53.904 54.000 0.287 0.000 0.840 71 D CB 0.798 41.730 40.800 0.220 0.000 1.060 71 D HN 0.354 nan 8.370 nan 0.000 0.502 72 N N 2.221 121.147 118.700 0.377 0.000 2.273 72 N HA -0.050 4.691 4.740 0.002 0.000 0.231 72 N C 1.346 176.903 175.510 0.079 0.000 1.134 72 N CA 0.046 53.320 53.050 0.373 0.000 0.856 72 N CB 0.676 39.509 38.487 0.577 0.000 1.068 72 N HN 0.469 nan 8.380 nan 0.000 0.510 73 S N 1.507 117.267 115.700 0.100 0.000 2.400 73 S HA -0.045 4.426 4.470 0.002 0.000 0.232 73 S C -0.817 173.742 174.600 -0.069 0.000 1.025 73 S CA 0.802 59.021 58.200 0.032 0.000 0.993 73 S CB -1.069 62.133 63.200 0.004 0.000 0.808 73 S HN 0.109 nan 8.310 nan 0.000 0.478 74 P HA -0.065 nan 4.420 nan 0.000 0.220 74 P C 1.245 178.335 177.300 -0.349 0.000 1.148 74 P CA 0.893 63.880 63.100 -0.189 0.000 0.803 74 P CB -0.224 31.434 31.700 -0.069 0.000 0.782 75 Y N 1.036 120.816 120.300 -0.866 0.000 2.145 75 Y HA -0.173 4.378 4.550 0.002 0.000 0.286 75 Y C 2.334 178.202 175.900 -0.054 0.000 1.145 75 Y CA 1.732 59.458 58.100 -0.623 0.000 1.148 75 Y CB -1.015 36.878 38.460 -0.945 0.000 0.981 75 Y HN -0.106 nan 8.280 nan 0.000 0.507 76 A N 0.334 123.072 122.820 -0.135 0.000 1.933 76 A HA -0.106 4.215 4.320 0.002 0.000 0.218 76 A C 2.472 180.003 177.584 -0.088 0.000 1.175 76 A CA 1.724 53.707 52.037 -0.089 0.000 0.628 76 A CB -1.738 17.309 19.000 0.078 0.000 0.814 76 A HN 0.624 nan 8.150 nan 0.000 0.444 77 G N -1.607 107.161 108.800 -0.054 0.000 2.418 77 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 77 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 77 G C 1.402 176.296 174.900 -0.010 0.000 1.158 77 G CA 1.068 46.155 45.100 -0.022 0.000 0.771 77 G HN 0.737 nan 8.290 nan 0.000 0.545 78 W N 1.281 122.454 121.300 -0.212 0.000 2.358 78 W HA -0.086 4.575 4.660 0.002 0.000 0.303 78 W C 2.756 179.142 176.519 -0.221 0.000 1.208 78 W CA 1.665 58.896 57.345 -0.190 0.000 1.274 78 W CB -0.042 29.305 29.460 -0.189 0.000 1.138 78 W HN 0.277 nan 8.180 nan 0.000 0.515 79 Q N -0.255 119.419 119.800 -0.211 0.000 2.096 79 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 79 Q C 2.154 177.974 176.000 -0.299 0.000 0.982 79 Q CA 2.262 57.853 55.803 -0.354 0.000 0.850 79 Q CB -0.707 27.898 28.738 -0.222 0.000 0.901 79 Q HN 0.238 nan 8.270 nan 0.000 0.422 80 V N 1.075 120.877 119.914 -0.187 0.000 2.295 80 V HA -0.282 3.839 4.120 0.002 0.000 0.246 80 V C 2.112 178.101 176.094 -0.175 0.000 1.049 80 V CA 1.893 64.110 62.300 -0.137 0.000 1.024 80 V CB -0.497 31.282 31.823 -0.073 0.000 0.648 80 V HN 0.394 nan 8.190 nan 0.000 0.447 81 Q N -0.260 119.419 119.800 -0.202 0.000 2.224 81 Q HA -0.083 4.258 4.340 0.002 0.000 0.203 81 Q C 1.368 177.205 176.000 -0.271 0.000 0.970 81 Q CA 1.024 56.712 55.803 -0.193 0.000 0.865 81 Q CB -0.068 28.585 28.738 -0.142 0.000 0.922 81 Q HN 0.647 nan 8.270 nan 0.000 0.445 82 N N 0.375 118.808 118.700 -0.445 0.000 2.187 82 N HA 0.041 4.782 4.740 0.002 0.000 0.212 82 N C -0.661 174.620 175.510 -0.382 0.000 1.152 82 N CA 0.027 52.783 53.050 -0.488 0.000 0.872 82 N CB 0.711 38.678 38.487 -0.866 0.000 1.025 82 N HN 0.122 nan 8.380 nan 0.000 0.514 83 N N 1.463 119.983 118.700 -0.300 0.000 2.725 83 N HA -0.153 4.588 4.740 0.002 0.000 0.251 83 N C -0.915 174.471 175.510 -0.206 0.000 1.031 83 N CA 0.962 53.888 53.050 -0.208 0.000 0.720 83 N CB -0.831 37.565 38.487 -0.152 0.000 0.930 83 N HN 0.267 nan 8.380 nan 0.000 0.543 84 K N 0.772 121.008 120.400 -0.274 0.000 2.339 84 K HA 0.376 4.697 4.320 0.002 0.000 0.264 84 K C -2.154 174.412 176.600 -0.058 0.000 0.986 84 K CA -1.479 54.685 56.287 -0.204 0.000 0.866 84 K CB 2.083 34.345 32.500 -0.397 0.000 1.103 84 K HN 0.057 nan 8.250 nan 0.000 0.441 85 P HA 0.019 nan 4.420 nan 0.000 0.272 85 P C -0.045 177.359 177.300 0.172 0.000 1.230 85 P CA -0.483 62.673 63.100 0.092 0.000 0.788 85 P CB 0.441 32.183 31.700 0.071 0.000 0.949 86 F N 1.814 121.839 119.950 0.126 0.000 2.607 86 F HA 0.116 4.644 4.527 0.002 0.000 0.374 86 F C 0.362 176.249 175.800 0.144 0.000 1.104 86 F CA 0.961 59.069 58.000 0.180 0.000 1.296 86 F CB -0.011 39.031 39.000 0.070 0.000 1.085 86 F HN 0.183 nan 8.300 nan 0.000 0.584 87 D N 3.985 123.870 120.400 -0.859 0.000 2.890 87 D HA 0.223 4.864 4.640 0.002 0.000 0.233 87 D C 0.819 176.638 176.300 -0.802 0.000 1.306 87 D CA -0.005 53.651 54.000 -0.573 0.000 0.929 87 D CB 1.760 42.470 40.800 -0.151 0.000 1.512 87 D HN 0.699 nan 8.370 nan 0.000 0.568 88 G N 3.003 111.478 108.800 -0.542 0.000 2.462 88 G HA2 -0.262 3.699 3.960 0.002 0.000 0.220 88 G HA3 -0.262 3.699 3.960 0.002 0.000 0.220 88 G C 1.290 176.149 174.900 -0.067 0.000 1.121 88 G CA 0.741 45.713 45.100 -0.213 0.000 0.758 88 G HN 0.480 nan 8.290 nan 0.000 0.559 89 K N 0.215 120.565 120.400 -0.084 0.000 2.103 89 K HA -0.026 4.295 4.320 0.002 0.000 0.204 89 K C 1.975 178.552 176.600 -0.038 0.000 1.052 89 K CA 1.122 57.388 56.287 -0.036 0.000 0.945 89 K CB -0.038 32.449 32.500 -0.022 0.000 0.722 89 K HN 0.154 nan 8.250 nan 0.000 0.443 90 D N 0.354 120.731 120.400 -0.039 0.000 2.144 90 D HA -0.197 4.444 4.640 0.002 0.000 0.200 90 D C 1.521 177.784 176.300 -0.062 0.000 0.978 90 D CA 0.661 54.643 54.000 -0.029 0.000 0.833 90 D CB -0.223 40.654 40.800 0.128 0.000 0.961 90 D HN 0.349 nan 8.370 nan 0.000 0.470 91 W N 2.015 123.123 121.300 -0.320 0.000 2.338 91 W HA -0.218 4.443 4.660 0.001 0.000 0.304 91 W C 1.655 178.100 176.519 -0.122 0.000 1.212 91 W CA 1.624 58.764 57.345 -0.341 0.000 1.264 91 W CB -0.249 29.040 29.460 -0.284 0.000 1.142 91 W HN -0.048 nan 8.180 nan 0.000 0.512 92 T N 1.009 115.526 114.554 -0.063 0.000 2.788 92 T HA -0.198 4.153 4.350 0.002 0.000 0.268 92 T C 1.835 176.401 174.700 -0.222 0.000 1.044 92 T CA 1.700 63.715 62.100 -0.141 0.000 1.139 92 T CB -0.323 68.519 68.868 -0.044 0.000 0.867 92 T HN 0.196 nan 8.240 nan 0.000 0.454 93 R N -0.025 120.369 120.500 -0.177 0.000 2.081 93 R HA -0.072 4.269 4.340 0.002 0.000 0.235 93 R C 2.421 178.578 176.300 -0.237 0.000 1.131 93 R CA 1.391 57.380 56.100 -0.185 0.000 0.960 93 R CB -0.397 29.813 30.300 -0.150 0.000 0.856 93 R HN 0.585 nan 8.270 nan 0.000 0.436 94 W N 1.504 122.537 121.300 -0.446 0.000 2.335 94 W HA -0.223 4.437 4.660 0.001 0.000 0.311 94 W C 1.482 177.693 176.519 -0.514 0.000 1.213 94 W CA 1.400 58.450 57.345 -0.492 0.000 1.274 94 W CB -0.335 28.760 29.460 -0.609 0.000 1.148 94 W HN -0.125 nan 8.180 nan 0.000 0.498 95 V N 1.453 120.816 119.914 -0.918 0.000 2.332 95 V HA -0.319 3.802 4.120 0.002 0.000 0.248 95 V C 2.081 177.803 176.094 -0.621 0.000 1.055 95 V CA 2.583 64.358 62.300 -0.876 0.000 1.038 95 V CB -1.201 30.262 31.823 -0.601 0.000 0.651 95 V HN 0.079 nan 8.190 nan 0.000 0.450 96 D N 0.020 120.151 120.400 -0.447 0.000 2.264 96 D HA -0.066 4.575 4.640 0.002 0.000 0.208 96 D C 2.018 178.121 176.300 -0.328 0.000 0.966 96 D CA 1.088 54.895 54.000 -0.321 0.000 0.864 96 D CB -0.043 40.621 40.800 -0.228 0.000 0.933 96 D HN 0.398 nan 8.370 nan 0.000 0.499 97 A N 0.169 122.739 122.820 -0.417 0.000 2.121 97 A HA -0.019 4.302 4.320 0.002 0.000 0.218 97 A C 0.947 178.298 177.584 -0.388 0.000 1.154 97 A CA 0.629 52.450 52.037 -0.359 0.000 0.679 97 A CB -0.337 18.461 19.000 -0.337 0.000 0.795 97 A HN 0.305 nan 8.150 nan 0.000 0.458 98 R N -1.505 118.695 120.500 -0.501 0.000 3.267 98 R HA -0.188 4.153 4.340 0.002 0.000 0.254 98 R C -0.288 175.804 176.300 -0.347 0.000 0.993 98 R CA 1.014 56.880 56.100 -0.390 0.000 0.670 98 R CB -2.143 28.010 30.300 -0.246 0.000 1.125 98 R HN 0.771 nan 8.270 nan 0.000 0.434 99 Q N -0.930 118.554 119.800 -0.528 0.000 2.118 99 Q HA 0.176 4.517 4.340 0.002 0.000 0.219 99 Q C -0.403 175.498 176.000 -0.164 0.000 0.794 99 Q CA -0.227 55.399 55.803 -0.295 0.000 1.035 99 Q CB 1.326 29.959 28.738 -0.175 0.000 1.177 99 Q HN 0.235 nan 8.270 nan 0.000 0.478 100 S N 1.448 116.992 115.700 -0.261 0.000 2.568 100 S HA 0.185 4.656 4.470 0.002 0.000 0.282 100 S C 0.287 174.964 174.600 0.129 0.000 1.338 100 S CA 0.189 58.418 58.200 0.048 0.000 1.045 100 S CB 0.659 63.852 63.200 -0.012 0.000 0.873 100 S HN 0.243 nan 8.310 nan 0.000 0.516 101 R N 0.612 121.242 120.500 0.216 0.000 2.797 101 R HA 0.748 5.089 4.340 0.002 0.000 0.251 101 R C -0.450 175.978 176.300 0.213 0.000 1.107 101 R CA -0.884 55.324 56.100 0.180 0.000 1.084 101 R CB 0.908 31.309 30.300 0.168 0.000 1.205 101 R HN 0.635 nan 8.270 nan 0.000 0.515 102 A N 0.878 123.812 122.820 0.190 0.000 2.312 102 A HA 0.434 4.755 4.320 0.002 0.000 0.326 102 A C -0.193 177.509 177.584 0.196 0.000 1.172 102 A CA -0.657 51.518 52.037 0.230 0.000 0.821 102 A CB 0.954 20.029 19.000 0.126 0.000 1.166 102 A HN 0.393 nan 8.150 nan 0.000 0.493 103 V N 3.880 123.943 119.914 0.248 0.000 2.655 103 V HA 0.120 4.241 4.120 0.002 0.000 0.300 103 V C -1.944 174.232 176.094 0.137 0.000 1.044 103 V CA -0.701 61.743 62.300 0.240 0.000 1.095 103 V CB 0.600 32.623 31.823 0.332 0.000 0.952 103 V HN 0.776 nan 8.190 nan 0.000 0.485 104 P HA 0.194 nan 4.420 nan 0.000 0.265 104 P C 0.962 178.303 177.300 0.067 0.000 1.193 104 P CA 1.419 64.496 63.100 -0.038 0.000 0.765 104 P CB 0.525 31.973 31.700 -0.420 0.000 0.823 105 G N 2.503 111.404 108.800 0.169 0.000 2.267 105 G HA2 -0.368 3.593 3.960 0.002 0.000 0.257 105 G HA3 -0.368 3.593 3.960 0.002 0.000 0.257 105 G C 1.211 175.874 174.900 -0.394 0.000 0.998 105 G CA 0.546 45.715 45.100 0.115 0.000 0.620 105 G HN 0.670 nan 8.290 nan 0.000 0.529 106 A N 0.012 122.505 122.820 -0.545 0.000 1.873 106 A HA 0.327 4.648 4.320 0.002 0.000 0.215 106 A C 2.596 180.019 177.584 -0.269 0.000 1.186 106 A CA 2.675 54.281 52.037 -0.718 0.000 0.616 106 A CB -0.571 18.358 19.000 -0.117 0.000 0.823 106 A HN 1.083 nan 8.150 nan 0.000 0.442 107 V N 0.183 119.876 119.914 -0.368 0.000 2.343 107 V HA -0.278 3.843 4.120 0.002 0.000 0.247 107 V C 2.412 178.365 176.094 -0.234 0.000 1.051 107 V CA 2.340 64.299 62.300 -0.567 0.000 1.036 107 V CB -0.911 30.472 31.823 -0.734 0.000 0.654 107 V HN 0.634 nan 8.190 nan 0.000 0.451 108 E N -0.577 119.535 120.200 -0.147 0.000 2.077 108 E HA -0.237 4.114 4.350 0.002 0.000 0.193 108 E C 2.027 178.642 176.600 0.025 0.000 0.989 108 E CA 1.634 58.005 56.400 -0.048 0.000 0.800 108 E CB -0.247 29.437 29.700 -0.027 0.000 0.746 108 E HN 0.621 nan 8.360 nan 0.000 0.452 109 F N 2.201 122.079 119.950 -0.119 0.000 2.102 109 F HA -0.205 4.322 4.527 0.000 0.000 0.298 109 F C 2.026 177.834 175.800 0.013 0.000 1.105 109 F CA 1.875 59.857 58.000 -0.029 0.000 1.239 109 F CB -0.442 38.554 39.000 -0.006 0.000 0.991 109 F HN -0.083 nan 8.300 nan 0.000 0.474 110 N N 0.327 118.971 118.700 -0.093 0.000 2.036 110 N HA -0.259 4.482 4.740 0.002 0.000 0.195 110 N C 1.490 176.900 175.510 -0.166 0.000 1.037 110 N CA 2.126 55.114 53.050 -0.103 0.000 0.855 110 N CB -0.355 38.294 38.487 0.269 0.000 1.033 110 N HN 0.224 nan 8.380 nan 0.000 0.423 111 N N -0.977 117.676 118.700 -0.078 0.000 2.270 111 N HA -0.132 4.609 4.740 0.002 0.000 0.181 111 N C 1.265 176.737 175.510 -0.063 0.000 1.016 111 N CA 0.637 53.653 53.050 -0.057 0.000 0.870 111 N CB -0.541 37.928 38.487 -0.029 0.000 0.979 111 N HN 0.438 nan 8.380 nan 0.000 0.431 112 Y N 1.468 121.659 120.300 -0.182 0.000 2.145 112 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 112 Y C 2.120 177.884 175.900 -0.228 0.000 1.145 112 Y CA 1.186 59.200 58.100 -0.144 0.000 1.148 112 Y CB -0.422 37.907 38.460 -0.219 0.000 0.981 112 Y HN -0.188 nan 8.280 nan 0.000 0.507 113 V N 1.206 120.748 119.914 -0.620 0.000 2.287 113 V HA -0.364 3.757 4.120 0.002 0.000 0.248 113 V C 1.992 177.780 176.094 -0.511 0.000 1.053 113 V CA 2.318 64.033 62.300 -0.975 0.000 1.027 113 V CB -0.769 30.360 31.823 -1.158 0.000 0.646 113 V HN 0.474 nan 8.190 nan 0.000 0.447 114 N N 0.492 118.980 118.700 -0.353 0.000 2.381 114 N HA -0.085 4.656 4.740 0.002 0.000 0.182 114 N C 1.803 177.204 175.510 -0.181 0.000 1.025 114 N CA 1.502 54.416 53.050 -0.226 0.000 0.888 114 N CB -0.160 38.222 38.487 -0.174 0.000 0.965 114 N HN 0.679 nan 8.380 nan 0.000 0.438 115 S N -1.476 114.103 115.700 -0.202 0.000 2.540 115 S HA 0.126 4.597 4.470 0.002 0.000 0.218 115 S C 0.138 174.393 174.600 -0.576 0.000 0.977 115 S CA -0.193 57.836 58.200 -0.284 0.000 0.918 115 S CB -0.157 62.906 63.200 -0.228 0.000 0.806 115 S HN 0.236 nan 8.310 nan 0.000 0.496 116 H N 1.480 120.371 119.070 -0.298 0.000 2.551 116 H HA 0.461 5.018 4.556 0.001 0.000 0.238 116 H C 0.120 175.465 175.328 0.029 0.000 1.345 116 H CA -0.553 55.374 56.048 -0.202 0.000 1.105 116 H CB -0.154 29.334 29.762 -0.457 0.000 1.805 116 H HN 0.283 nan 8.280 nan 0.000 0.553 117 N N -0.074 118.644 118.700 0.030 0.000 2.782 117 N HA -0.140 4.601 4.740 0.002 0.000 0.251 117 N C -0.032 175.586 175.510 0.181 0.000 1.101 117 N CA 1.112 54.206 53.050 0.074 0.000 0.764 117 N CB -0.796 37.721 38.487 0.050 0.000 1.122 117 N HN 0.721 nan 8.380 nan 0.000 0.561 118 G N -0.706 108.221 108.800 0.212 0.000 2.816 118 G HA2 0.662 4.623 3.960 0.002 0.000 0.288 118 G HA3 0.662 4.623 3.960 0.002 0.000 0.288 118 G C -1.245 173.657 174.900 0.002 0.000 1.334 118 G CA -0.470 44.771 45.100 0.235 0.000 0.978 118 G HN 0.285 nan 8.290 nan 0.000 0.493 119 K N -0.101 120.259 120.400 -0.066 0.000 2.535 119 K HA 0.525 4.846 4.320 0.002 0.000 0.250 119 K C -0.997 175.271 176.600 -0.552 0.000 0.948 119 K CA -0.537 55.532 56.287 -0.363 0.000 0.796 119 K CB 1.845 34.071 32.500 -0.457 0.000 1.216 119 K HN 0.321 nan 8.250 nan 0.000 0.432 120 V N 5.425 124.966 119.914 -0.622 0.000 2.461 120 V HA 0.445 4.566 4.120 0.002 0.000 0.275 120 V C -0.435 175.009 176.094 -1.083 0.000 1.047 120 V CA -0.282 61.632 62.300 -0.642 0.000 0.955 120 V CB 0.083 31.623 31.823 -0.470 0.000 0.988 120 V HN 0.558 nan 8.190 nan 0.000 0.471 121 F N 3.851 123.454 119.950 -0.579 0.000 2.436 121 F HA 0.534 5.062 4.527 0.001 0.000 0.340 121 F C -0.102 175.386 175.800 -0.519 0.000 1.113 121 F CA -0.818 56.847 58.000 -0.559 0.000 1.022 121 F CB 1.278 40.113 39.000 -0.276 0.000 1.128 121 F HN 0.392 nan 8.300 nan 0.000 0.466 122 Y N 2.568 122.916 120.300 0.081 0.000 2.518 122 Y HA 0.485 5.036 4.550 0.002 0.000 0.344 122 Y C -0.269 175.782 175.900 0.250 0.000 0.982 122 Y CA -0.956 57.178 58.100 0.057 0.000 1.234 122 Y CB 0.615 38.948 38.460 -0.213 0.000 1.114 122 Y HN 0.163 nan 8.280 nan 0.000 0.515 123 V N 3.705 123.843 119.914 0.373 0.000 2.311 123 V HA 0.431 4.552 4.120 0.002 0.000 0.275 123 V C 0.014 176.293 176.094 0.309 0.000 1.022 123 V CA -0.309 62.208 62.300 0.362 0.000 0.830 123 V CB 1.218 33.285 31.823 0.407 0.000 1.012 123 V HN 0.823 nan 8.190 nan 0.000 0.452 124 T N 2.726 117.448 114.554 0.280 0.000 2.916 124 T HA 0.365 4.716 4.350 0.002 0.000 0.305 124 T C 0.186 174.995 174.700 0.181 0.000 1.119 124 T CA -0.619 61.623 62.100 0.238 0.000 1.008 124 T CB 1.703 70.739 68.868 0.280 0.000 1.129 124 T HN 0.449 nan 8.240 nan 0.000 0.480 125 N N 2.256 121.041 118.700 0.141 0.000 2.313 125 N HA 0.177 4.918 4.740 0.002 0.000 0.207 125 N C 0.360 175.948 175.510 0.130 0.000 1.141 125 N CA -0.074 53.035 53.050 0.098 0.000 0.830 125 N CB 0.049 38.558 38.487 0.037 0.000 1.008 125 N HN 0.458 nan 8.380 nan 0.000 0.481 126 R N 0.971 121.591 120.500 0.201 0.000 2.698 126 R HA 0.044 4.385 4.340 0.002 0.000 0.266 126 R C 0.538 176.926 176.300 0.147 0.000 1.026 126 R CA 0.301 56.542 56.100 0.235 0.000 1.102 126 R CB 0.846 31.274 30.300 0.214 0.000 0.978 126 R HN -0.003 nan 8.270 nan 0.000 0.436 127 K N 1.656 122.132 120.400 0.127 0.000 2.258 127 K HA -0.046 4.275 4.320 0.002 0.000 0.284 127 K C 0.390 177.008 176.600 0.031 0.000 1.051 127 K CA -0.111 56.221 56.287 0.074 0.000 0.923 127 K CB 0.994 33.537 32.500 0.071 0.000 1.046 127 K HN 0.460 nan 8.250 nan 0.000 0.474 128 D N 1.834 122.249 120.400 0.026 0.000 2.123 128 D HA -0.194 4.447 4.640 0.002 0.000 0.196 128 D C 1.430 177.714 176.300 -0.026 0.000 0.992 128 D CA 2.163 56.161 54.000 -0.003 0.000 0.833 128 D CB 0.308 41.112 40.800 0.008 0.000 0.954 128 D HN 0.580 nan 8.370 nan 0.000 0.455 129 S N -1.942 113.749 115.700 -0.015 0.000 2.446 129 S HA -0.075 4.396 4.470 0.002 0.000 0.225 129 S C 1.891 176.469 174.600 -0.035 0.000 1.016 129 S CA 1.367 59.552 58.200 -0.024 0.000 0.943 129 S CB -0.238 62.953 63.200 -0.014 0.000 0.786 129 S HN 0.401 nan 8.310 nan 0.000 0.508 130 T N -1.978 112.557 114.554 -0.032 0.000 2.975 130 T HA 0.382 4.733 4.350 0.002 0.000 0.261 130 T C 0.969 175.627 174.700 -0.069 0.000 0.984 130 T CA -0.220 61.853 62.100 -0.045 0.000 0.911 130 T CB 0.047 68.898 68.868 -0.027 0.000 1.127 130 T HN 0.378 nan 8.240 nan 0.000 0.514 131 E N 0.326 120.488 120.200 -0.064 0.000 2.601 131 E HA 0.294 4.645 4.350 0.002 0.000 0.219 131 E C 1.588 178.107 176.600 -0.134 0.000 0.964 131 E CA -0.210 56.134 56.400 -0.094 0.000 1.050 131 E CB 0.563 30.249 29.700 -0.025 0.000 1.068 131 E HN 0.355 nan 8.360 nan 0.000 0.496 132 K N 0.862 121.177 120.400 -0.141 0.000 2.057 132 K HA -0.056 4.265 4.320 0.002 0.000 0.206 132 K C 1.961 178.407 176.600 -0.257 0.000 1.050 132 K CA 1.408 57.563 56.287 -0.221 0.000 0.935 132 K CB 0.128 32.506 32.500 -0.203 0.000 0.715 132 K HN -0.095 nan 8.250 nan 0.000 0.439 133 S N 0.067 115.649 115.700 -0.196 0.000 2.359 133 S HA -0.126 4.345 4.470 0.002 0.000 0.224 133 S C 1.956 176.437 174.600 -0.198 0.000 1.035 133 S CA 1.422 59.512 58.200 -0.182 0.000 1.018 133 S CB -0.629 62.486 63.200 -0.142 0.000 0.876 133 S HN 0.640 nan 8.310 nan 0.000 0.448 134 G N 0.995 109.669 108.800 -0.211 0.000 2.408 134 G HA2 -0.168 3.793 3.960 0.002 0.000 0.217 134 G HA3 -0.168 3.793 3.960 0.002 0.000 0.217 134 G C 1.451 176.206 174.900 -0.241 0.000 1.150 134 G CA 1.439 46.396 45.100 -0.238 0.000 0.776 134 G HN 0.487 nan 8.290 nan 0.000 0.542 135 T N 1.412 115.818 114.554 -0.247 0.000 2.708 135 T HA -0.067 4.284 4.350 0.002 0.000 0.266 135 T C 2.379 176.930 174.700 -0.248 0.000 1.037 135 T CA 1.074 63.032 62.100 -0.236 0.000 1.146 135 T CB -0.166 68.553 68.868 -0.248 0.000 0.865 135 T HN 0.243 nan 8.240 nan 0.000 0.435 136 I N 0.930 121.305 120.570 -0.325 0.000 2.252 136 I HA -0.151 4.020 4.170 0.002 0.000 0.245 136 I C 2.455 178.497 176.117 -0.125 0.000 1.102 136 I CA 1.395 62.540 61.300 -0.258 0.000 1.385 136 I CB -0.379 37.434 38.000 -0.311 0.000 1.064 136 I HN 0.235 nan 8.210 nan 0.000 0.414 137 D N 1.011 121.330 120.400 -0.134 0.000 2.097 137 D HA -0.228 4.413 4.640 0.002 0.000 0.195 137 D C 1.775 178.033 176.300 -0.069 0.000 0.989 137 D CA 1.463 55.407 54.000 -0.094 0.000 0.827 137 D CB 0.093 40.827 40.800 -0.111 0.000 0.966 137 D HN 0.159 nan 8.370 nan 0.000 0.456 138 D N -0.624 119.719 120.400 -0.096 0.000 2.117 138 D HA -0.135 4.506 4.640 0.002 0.000 0.197 138 D C 2.136 178.456 176.300 0.032 0.000 0.987 138 D CA 0.832 54.797 54.000 -0.058 0.000 0.829 138 D CB -0.184 40.553 40.800 -0.105 0.000 0.961 138 D HN 0.361 nan 8.370 nan 0.000 0.460 139 M N 0.184 119.793 119.600 0.015 0.000 2.175 139 M HA -0.128 4.353 4.480 0.002 0.000 0.264 139 M C 2.061 178.503 176.300 0.236 0.000 1.063 139 M CA 1.183 56.559 55.300 0.126 0.000 1.119 139 M CB -0.077 32.436 32.600 -0.146 0.000 1.377 139 M HN -0.080 nan 8.290 nan 0.000 0.415 140 K N 0.039 120.504 120.400 0.109 0.000 2.032 140 K HA -0.202 4.119 4.320 0.002 0.000 0.209 140 K C 2.085 178.731 176.600 0.077 0.000 1.048 140 K CA 1.471 57.814 56.287 0.093 0.000 0.927 140 K CB -0.329 32.197 32.500 0.043 0.000 0.712 140 K HN 0.293 nan 8.250 nan 0.000 0.441 141 R N 1.345 121.877 120.500 0.053 0.000 2.096 141 R HA -0.098 4.243 4.340 0.002 0.000 0.235 141 R C 1.980 178.306 176.300 0.044 0.000 1.127 141 R CA 1.151 57.271 56.100 0.033 0.000 0.968 141 R CB -0.199 30.106 30.300 0.009 0.000 0.861 141 R HN 0.132 nan 8.270 nan 0.000 0.440 142 L N -0.365 120.914 121.223 0.094 0.000 2.552 142 L HA 0.133 4.474 4.340 0.002 0.000 0.227 142 L C 1.247 178.084 176.870 -0.054 0.000 1.146 142 L CA 0.783 55.664 54.840 0.068 0.000 0.858 142 L CB 0.180 42.362 42.059 0.205 0.000 0.969 142 L HN 0.702 nan 8.230 nan 0.000 0.451 143 G N -1.010 107.787 108.800 -0.004 0.000 2.163 143 G HA2 -0.259 3.702 3.960 0.002 0.000 0.213 143 G HA3 -0.259 3.702 3.960 0.002 0.000 0.213 143 G C 0.114 174.960 174.900 -0.090 0.000 0.991 143 G CA -0.683 44.375 45.100 -0.070 0.000 0.653 143 G HN 0.125 nan 8.290 nan 0.000 0.518 144 F N 1.901 121.851 119.950 0.000 0.000 2.538 144 F HA 0.379 4.907 4.527 0.001 0.000 0.371 144 F C 0.978 176.785 175.800 0.012 0.000 1.087 144 F CA -0.387 57.615 58.000 0.003 0.000 1.250 144 F CB 0.483 39.474 39.000 -0.016 0.000 1.110 144 F HN -0.033 nan 8.300 nan 0.000 0.570 145 N N 1.279 120.081 118.700 0.171 0.000 2.515 145 N HA 0.410 5.151 4.740 0.002 0.000 0.279 145 N C 0.735 176.318 175.510 0.122 0.000 1.164 145 N CA 0.307 53.420 53.050 0.104 0.000 0.982 145 N CB 1.382 39.889 38.487 0.034 0.000 1.170 145 N HN 0.794 nan 8.380 nan 0.000 0.474 146 G N -0.739 108.108 108.800 0.079 0.000 2.149 146 G HA2 -0.228 3.733 3.960 0.002 0.000 0.235 146 G HA3 -0.228 3.733 3.960 0.002 0.000 0.235 146 G C 0.223 175.197 174.900 0.124 0.000 1.018 146 G CA 0.372 45.502 45.100 0.051 0.000 0.728 146 G HN 0.692 nan 8.290 nan 0.000 0.508 147 V N -1.446 118.574 119.914 0.176 0.000 3.063 147 V HA 0.512 4.633 4.120 0.002 0.000 0.379 147 V C 0.976 177.292 176.094 0.371 0.000 1.310 147 V CA -0.083 62.400 62.300 0.304 0.000 1.333 147 V CB 0.048 32.036 31.823 0.275 0.000 1.331 147 V HN 0.602 nan 8.190 nan 0.000 0.527 148 E N 0.105 120.448 120.200 0.239 0.000 2.408 148 E HA 0.077 4.428 4.350 0.002 0.000 0.259 148 E C 0.397 177.190 176.600 0.321 0.000 1.110 148 E CA -0.078 56.446 56.400 0.205 0.000 0.929 148 E CB 1.150 30.922 29.700 0.120 0.000 0.971 148 E HN 0.544 nan 8.360 nan 0.000 0.438 149 E N 0.830 121.162 120.200 0.220 0.000 2.160 149 E HA -0.169 4.182 4.350 0.002 0.000 0.195 149 E C 1.758 178.510 176.600 0.254 0.000 0.991 149 E CA 1.710 58.248 56.400 0.229 0.000 0.810 149 E CB -0.032 29.708 29.700 0.067 0.000 0.742 149 E HN 0.707 nan 8.360 nan 0.000 0.466 150 S N 0.233 116.036 115.700 0.172 0.000 2.555 150 S HA 0.067 4.538 4.470 0.002 0.000 0.230 150 S C 1.921 176.639 174.600 0.197 0.000 0.978 150 S CA 0.569 58.845 58.200 0.126 0.000 0.934 150 S CB 0.246 63.521 63.200 0.125 0.000 0.766 150 S HN 0.249 nan 8.310 nan 0.000 0.533 151 A N 0.307 123.244 122.820 0.194 0.000 2.169 151 A HA 0.411 4.732 4.320 0.002 0.000 0.212 151 A C 0.302 177.943 177.584 0.095 0.000 1.153 151 A CA 0.002 52.075 52.037 0.060 0.000 0.756 151 A CB -0.394 18.476 19.000 -0.217 0.000 0.813 151 A HN 0.502 nan 8.150 nan 0.000 0.471 152 F N -1.368 118.707 119.950 0.209 0.000 2.408 152 F HA 0.482 5.011 4.527 0.003 0.000 0.344 152 F C -0.362 175.415 175.800 -0.038 0.000 1.112 152 F CA -0.354 57.774 58.000 0.213 0.000 1.096 152 F CB 1.053 40.133 39.000 0.133 0.000 1.129 152 F HN 0.090 nan 8.300 nan 0.000 0.486 153 Y N 4.062 124.558 120.300 0.327 0.000 2.747 153 Y HA 0.381 4.932 4.550 0.002 0.000 0.362 153 Y C -0.501 175.519 175.900 0.199 0.000 1.026 153 Y CA -0.772 57.450 58.100 0.202 0.000 1.135 153 Y CB 0.358 38.895 38.460 0.128 0.000 1.175 153 Y HN 0.368 nan 8.280 nan 0.000 0.643 154 L N 1.583 122.963 121.223 0.261 0.000 2.475 154 L HA 0.211 4.552 4.340 0.002 0.000 0.253 154 L C 0.517 177.467 176.870 0.133 0.000 1.198 154 L CA -0.310 54.647 54.840 0.195 0.000 0.814 154 L CB 0.497 42.633 42.059 0.127 0.000 1.134 154 L HN 0.338 nan 8.230 nan 0.000 0.478 155 K N 1.155 121.617 120.400 0.104 0.000 2.412 155 K HA 0.069 4.390 4.320 0.002 0.000 0.281 155 K C 0.016 176.644 176.600 0.046 0.000 1.027 155 K CA 0.280 56.606 56.287 0.065 0.000 0.989 155 K CB 0.550 33.082 32.500 0.053 0.000 0.935 155 K HN 0.503 nan 8.250 nan 0.000 0.475 156 K N 2.489 122.908 120.400 0.031 0.000 2.758 156 K HA 0.057 4.378 4.320 0.002 0.000 0.247 156 K C 1.674 178.279 176.600 0.008 0.000 1.155 156 K CA 0.783 57.081 56.287 0.019 0.000 1.011 156 K CB -0.173 32.339 32.500 0.020 0.000 1.633 156 K HN 0.695 nan 8.250 nan 0.000 0.438 157 D N 1.105 121.505 120.400 -0.001 0.000 2.355 157 D HA 0.022 4.663 4.640 0.002 0.000 0.206 157 D C 0.236 176.523 176.300 -0.022 0.000 1.010 157 D CA 0.320 54.315 54.000 -0.008 0.000 0.875 157 D CB 0.468 41.263 40.800 -0.009 0.000 0.966 157 D HN -0.069 nan 8.370 nan 0.000 0.512 158 K N -0.141 120.234 120.400 -0.040 0.000 2.324 158 K HA 0.565 4.886 4.320 0.002 0.000 0.253 158 K C 0.681 177.225 176.600 -0.094 0.000 0.932 158 K CA -0.363 55.875 56.287 -0.082 0.000 0.799 158 K CB 1.551 33.975 32.500 -0.126 0.000 1.154 158 K HN 0.217 nan 8.250 nan 0.000 0.425 159 S N 0.646 116.290 115.700 -0.093 0.000 2.414 159 S HA 0.073 4.544 4.470 0.002 0.000 0.227 159 S C 1.059 175.544 174.600 -0.192 0.000 1.022 159 S CA 0.546 58.711 58.200 -0.058 0.000 0.958 159 S CB 0.029 63.280 63.200 0.084 0.000 0.797 159 S HN 0.860 nan 8.310 nan 0.000 0.493 160 A N 1.585 124.081 122.820 -0.540 0.000 2.511 160 A HA 0.222 4.543 4.320 0.002 0.000 0.242 160 A C 0.876 178.205 177.584 -0.425 0.000 1.069 160 A CA 0.074 51.678 52.037 -0.722 0.000 0.763 160 A CB 0.235 18.625 19.000 -1.016 0.000 1.001 160 A HN 0.366 nan 8.150 nan 0.000 0.498 161 K N 2.045 122.182 120.400 -0.439 0.000 2.354 161 K HA 0.150 4.471 4.320 0.002 0.000 0.194 161 K C 1.919 177.916 176.600 -1.004 0.000 1.038 161 K CA 0.758 56.680 56.287 -0.609 0.000 1.052 161 K CB 0.249 32.401 32.500 -0.580 0.000 0.861 161 K HN 0.764 nan 8.250 nan 0.000 0.535 162 A N 1.724 124.113 122.820 -0.718 0.000 1.940 162 A HA -0.157 4.164 4.320 0.002 0.000 0.219 162 A C 2.352 179.748 177.584 -0.312 0.000 1.176 162 A CA 1.942 53.667 52.037 -0.521 0.000 0.631 162 A CB -0.543 18.354 19.000 -0.172 0.000 0.814 162 A HN 0.304 nan 8.150 nan 0.000 0.446 163 A N -0.352 122.312 122.820 -0.260 0.000 1.933 163 A HA -0.152 4.169 4.320 0.002 0.000 0.218 163 A C 2.232 179.737 177.584 -0.130 0.000 1.175 163 A CA 1.533 53.485 52.037 -0.141 0.000 0.628 163 A CB -0.414 18.518 19.000 -0.113 0.000 0.814 163 A HN 0.557 nan 8.150 nan 0.000 0.444 164 R N -1.482 118.891 120.500 -0.211 0.000 2.092 164 R HA -0.061 4.280 4.340 0.002 0.000 0.231 164 R C 1.782 177.972 176.300 -0.183 0.000 1.119 164 R CA 1.388 57.377 56.100 -0.185 0.000 0.970 164 R CB -0.401 29.824 30.300 -0.124 0.000 0.864 164 R HN 0.526 nan 8.270 nan 0.000 0.440 165 F N 0.702 120.574 119.950 -0.130 0.000 2.126 165 F HA -0.121 4.408 4.527 0.003 0.000 0.299 165 F C 2.527 178.263 175.800 -0.107 0.000 1.096 165 F CA 0.824 58.770 58.000 -0.089 0.000 1.255 165 F CB -1.246 37.817 39.000 0.105 0.000 0.997 165 F HN 0.048 nan 8.300 nan 0.000 0.479 166 A N -0.126 122.761 122.820 0.113 0.000 1.933 166 A HA -0.191 4.130 4.320 0.002 0.000 0.218 166 A C 2.177 179.757 177.584 -0.007 0.000 1.175 166 A CA 1.613 53.683 52.037 0.055 0.000 0.628 166 A CB -0.787 18.237 19.000 0.040 0.000 0.814 166 A HN 0.438 nan 8.150 nan 0.000 0.444 167 E N -0.353 119.812 120.200 -0.060 0.000 2.077 167 E HA -0.174 4.177 4.350 0.002 0.000 0.193 167 E C 1.855 178.380 176.600 -0.125 0.000 0.989 167 E CA 1.285 57.653 56.400 -0.055 0.000 0.800 167 E CB -0.304 29.397 29.700 0.003 0.000 0.746 167 E HN 0.718 nan 8.360 nan 0.000 0.452 168 I N 1.247 121.620 120.570 -0.329 0.000 2.179 168 I HA -0.271 3.900 4.170 0.002 0.000 0.242 168 I C 2.208 178.265 176.117 -0.099 0.000 1.088 168 I CA 1.294 62.334 61.300 -0.434 0.000 1.357 168 I CB -0.211 37.380 38.000 -0.682 0.000 1.051 168 I HN 0.082 nan 8.210 nan 0.000 0.409 169 E N 0.908 121.091 120.200 -0.028 0.000 2.110 169 E HA -0.249 4.103 4.350 0.002 0.000 0.193 169 E C 2.472 179.105 176.600 0.056 0.000 0.988 169 E CA 1.597 58.029 56.400 0.053 0.000 0.804 169 E CB -0.210 29.525 29.700 0.058 0.000 0.745 169 E HN 0.520 nan 8.360 nan 0.000 0.458 170 K N 0.911 121.333 120.400 0.036 0.000 2.283 170 K HA -0.105 4.216 4.320 0.002 0.000 0.202 170 K C 1.774 178.406 176.600 0.054 0.000 1.048 170 K CA 1.077 57.388 56.287 0.040 0.000 0.948 170 K CB -0.377 32.144 32.500 0.034 0.000 0.742 170 K HN -0.010 nan 8.250 nan 0.000 0.458 171 Q N -1.005 118.848 119.800 0.089 0.000 2.365 171 Q HA 0.165 4.506 4.340 0.002 0.000 0.203 171 Q C 1.003 177.046 176.000 0.072 0.000 0.929 171 Q CA 0.635 56.517 55.803 0.133 0.000 0.948 171 Q CB 0.299 29.174 28.738 0.228 0.000 1.043 171 Q HN 0.821 nan 8.270 nan 0.000 0.505 172 G N 0.098 108.910 108.800 0.021 0.000 2.131 172 G HA2 -0.261 3.700 3.960 0.002 0.000 0.223 172 G HA3 -0.261 3.700 3.960 0.002 0.000 0.223 172 G C -0.452 174.323 174.900 -0.208 0.000 0.990 172 G CA -0.370 44.669 45.100 -0.102 0.000 0.671 172 G HN 0.285 nan 8.290 nan 0.000 0.521 173 Y N 0.282 120.594 120.300 0.020 0.000 2.387 173 Y HA 0.616 5.166 4.550 0.001 0.000 0.330 173 Y C 0.613 176.523 175.900 0.016 0.000 1.133 173 Y CA -0.683 57.441 58.100 0.039 0.000 1.152 173 Y CB 1.373 39.874 38.460 0.067 0.000 1.215 173 Y HN 0.203 nan 8.280 nan 0.000 0.466 174 E N 3.075 123.381 120.200 0.176 0.000 2.133 174 E HA 0.408 4.759 4.350 0.002 0.000 0.274 174 E C -1.308 175.350 176.600 0.096 0.000 0.930 174 E CA -0.581 55.881 56.400 0.103 0.000 0.770 174 E CB 0.737 30.471 29.700 0.056 0.000 1.104 174 E HN 0.590 nan 8.360 nan 0.000 0.403 175 I N 5.930 126.515 120.570 0.026 0.000 2.436 175 I HA -0.004 4.167 4.170 0.002 0.000 0.289 175 I C 1.393 177.462 176.117 -0.080 0.000 1.083 175 I CA -0.218 61.025 61.300 -0.096 0.000 1.372 175 I CB 1.010 38.816 38.000 -0.323 0.000 1.408 175 I HN 0.558 nan 8.210 nan 0.000 0.516 176 V N 5.837 125.737 119.914 -0.024 0.000 3.174 176 V HA 0.244 4.365 4.120 0.002 0.000 0.254 176 V C 0.237 176.352 176.094 0.034 0.000 1.120 176 V CA 0.541 62.854 62.300 0.022 0.000 1.114 176 V CB -0.420 31.437 31.823 0.057 0.000 0.756 176 V HN 0.649 nan 8.190 nan 0.000 0.467 177 L N -3.190 118.032 121.223 -0.003 0.000 2.775 177 L HA 0.731 5.072 4.340 0.002 0.000 0.263 177 L C -1.487 175.366 176.870 -0.029 0.000 1.017 177 L CA -1.184 53.706 54.840 0.084 0.000 0.891 177 L CB 1.301 43.471 42.059 0.184 0.000 1.482 177 L HN 0.008 nan 8.230 nan 0.000 0.410 178 Y N 0.308 120.753 120.300 0.242 0.000 2.446 178 Y HA 0.845 5.396 4.550 0.001 0.000 0.345 178 Y C -0.422 175.718 175.900 0.400 0.000 0.984 178 Y CA -1.075 57.206 58.100 0.302 0.000 1.058 178 Y CB 2.576 41.292 38.460 0.427 0.000 1.220 178 Y HN 0.468 nan 8.280 nan 0.000 0.455 179 V N 2.056 122.266 119.914 0.493 0.000 2.540 179 V HA 0.971 5.093 4.120 0.002 0.000 0.302 179 V C -0.001 176.300 176.094 0.346 0.000 1.035 179 V CA -0.557 61.978 62.300 0.391 0.000 0.873 179 V CB 1.335 33.326 31.823 0.280 0.000 0.992 179 V HN 0.970 nan 8.190 nan 0.000 0.428 180 G N 2.232 111.202 108.800 0.283 0.000 2.576 180 G HA2 0.505 4.466 3.960 0.002 0.000 0.290 180 G HA3 0.505 4.466 3.960 0.002 0.000 0.290 180 G C -0.539 174.403 174.900 0.068 0.000 1.442 180 G CA 0.126 45.271 45.100 0.075 0.000 0.792 180 G HN 0.613 nan 8.290 nan 0.000 0.491 181 D N -1.323 119.087 120.400 0.017 0.000 2.398 181 D HA 0.062 4.703 4.640 0.002 0.000 0.210 181 D C -0.013 176.277 176.300 -0.017 0.000 1.094 181 D CA -0.107 53.911 54.000 0.030 0.000 0.839 181 D CB 0.714 41.540 40.800 0.044 0.000 0.963 181 D HN 0.180 nan 8.370 nan 0.000 0.506 182 N N 0.924 119.556 118.700 -0.113 0.000 2.295 182 N HA 0.183 4.924 4.740 0.002 0.000 0.293 182 N C 0.982 176.327 175.510 -0.276 0.000 1.040 182 N CA -0.531 52.453 53.050 -0.109 0.000 0.840 182 N CB 2.229 40.664 38.487 -0.087 0.000 1.468 182 N HN -0.125 nan 8.380 nan 0.000 0.478 183 L N 1.171 122.317 121.223 -0.128 0.000 2.261 183 L HA -0.114 4.227 4.340 0.002 0.000 0.216 183 L C 0.774 177.474 176.870 -0.284 0.000 1.114 183 L CA 0.936 55.706 54.840 -0.117 0.000 0.777 183 L CB -0.098 42.000 42.059 0.066 0.000 0.910 183 L HN 0.507 nan 8.230 nan 0.000 0.440 184 D N -0.189 120.090 120.400 -0.203 0.000 2.371 184 D HA -0.114 4.527 4.640 0.002 0.000 0.221 184 D C 1.190 177.409 176.300 -0.135 0.000 0.986 184 D CA 0.707 54.636 54.000 -0.118 0.000 0.899 184 D CB -0.097 40.722 40.800 0.032 0.000 0.902 184 D HN 0.349 nan 8.370 nan 0.000 0.530 185 D N -0.571 119.633 120.400 -0.327 0.000 2.349 185 D HA -0.031 4.610 4.640 0.002 0.000 0.224 185 D C 0.826 177.001 176.300 -0.209 0.000 1.029 185 D CA 0.230 54.087 54.000 -0.238 0.000 0.879 185 D CB 0.015 40.583 40.800 -0.387 0.000 0.906 185 D HN 0.258 nan 8.370 nan 0.000 0.528 186 F N 0.023 119.913 119.950 -0.099 0.000 2.682 186 F HA 0.448 4.976 4.527 0.003 0.000 0.308 186 F C 1.436 177.068 175.800 -0.282 0.000 1.093 186 F CA -0.400 57.286 58.000 -0.524 0.000 1.244 186 F CB 0.693 39.077 39.000 -1.026 0.000 1.052 186 F HN -0.107 nan 8.300 nan 0.000 0.573 187 G N 0.287 109.177 108.800 0.150 0.000 2.362 187 G HA2 -0.036 3.925 3.960 0.002 0.000 0.288 187 G HA3 -0.036 3.925 3.960 0.002 0.000 0.288 187 G C -0.469 174.402 174.900 -0.048 0.000 1.305 187 G CA -0.690 44.481 45.100 0.119 0.000 0.910 187 G HN -0.127 nan 8.290 nan 0.000 0.518 188 N N -0.231 118.437 118.700 -0.053 0.000 2.205 188 N HA 0.106 4.847 4.740 0.002 0.000 0.201 188 N C 2.186 177.678 175.510 -0.031 0.000 1.128 188 N CA 1.139 54.152 53.050 -0.062 0.000 0.867 188 N CB 0.527 38.957 38.487 -0.096 0.000 0.996 188 N HN 0.743 nan 8.380 nan 0.000 0.503 189 T N -2.322 112.181 114.554 -0.085 0.000 3.007 189 T HA -0.056 4.295 4.350 0.002 0.000 0.270 189 T C 1.361 176.024 174.700 -0.061 0.000 1.107 189 T CA 1.057 63.132 62.100 -0.042 0.000 1.118 189 T CB -0.319 68.568 68.868 0.031 0.000 0.889 189 T HN 0.010 nan 8.240 nan 0.000 0.506 190 V N -2.907 116.915 119.914 -0.153 0.000 3.159 190 V HA 0.463 4.584 4.120 0.002 0.000 0.333 190 V C 0.240 176.304 176.094 -0.049 0.000 1.424 190 V CA -1.577 60.666 62.300 -0.095 0.000 1.125 190 V CB -1.610 30.133 31.823 -0.134 0.000 1.075 190 V HN 0.378 nan 8.190 nan 0.000 0.482 191 Y N 2.721 122.953 120.300 -0.113 0.000 2.632 191 Y HA 0.465 5.016 4.550 0.001 0.000 0.329 191 Y C 1.474 177.351 175.900 -0.039 0.000 1.174 191 Y CA 1.362 59.414 58.100 -0.080 0.000 1.469 191 Y CB 0.515 38.925 38.460 -0.085 0.000 1.242 191 Y HN 0.612 nan 8.280 nan 0.000 0.540 192 G N 4.053 112.479 108.800 -0.623 0.000 2.162 192 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 192 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 192 G C 0.197 175.006 174.900 -0.151 0.000 0.976 192 G CA 0.306 45.178 45.100 -0.381 0.000 0.655 192 G HN 0.584 nan 8.290 nan 0.000 0.533 193 K N -0.290 120.041 120.400 -0.116 0.000 2.106 193 K HA 0.694 5.015 4.320 0.002 0.000 0.246 193 K C 0.939 177.502 176.600 -0.063 0.000 0.987 193 K CA -0.816 55.437 56.287 -0.057 0.000 0.904 193 K CB 1.235 33.721 32.500 -0.022 0.000 1.071 193 K HN 0.159 nan 8.250 nan 0.000 0.453 194 L N 1.440 122.640 121.223 -0.039 0.000 2.468 194 L HA 0.072 4.413 4.340 0.002 0.000 0.254 194 L C 1.479 178.338 176.870 -0.018 0.000 1.171 194 L CA -0.545 54.270 54.840 -0.042 0.000 0.809 194 L CB 0.213 42.254 42.059 -0.030 0.000 1.155 194 L HN 0.600 nan 8.230 nan 0.000 0.473 195 N N 0.756 119.447 118.700 -0.015 0.000 2.289 195 N HA -0.129 4.612 4.740 0.002 0.000 0.184 195 N C 1.543 177.067 175.510 0.024 0.000 1.016 195 N CA 1.309 54.367 53.050 0.013 0.000 0.872 195 N CB -0.268 38.231 38.487 0.020 0.000 0.973 195 N HN 0.726 nan 8.380 nan 0.000 0.433 196 A N 1.300 124.131 122.820 0.018 0.000 1.883 196 A HA -0.164 4.157 4.320 0.002 0.000 0.217 196 A C 1.815 179.426 177.584 0.046 0.000 1.186 196 A CA 1.658 53.711 52.037 0.026 0.000 0.624 196 A CB -0.414 18.598 19.000 0.020 0.000 0.822 196 A HN 0.117 nan 8.150 nan 0.000 0.444 197 D N -0.676 119.752 120.400 0.046 0.000 2.178 197 D HA -0.090 4.551 4.640 0.002 0.000 0.202 197 D C 2.226 178.593 176.300 0.111 0.000 0.974 197 D CA 1.003 55.045 54.000 0.070 0.000 0.841 197 D CB -0.294 40.536 40.800 0.051 0.000 0.953 197 D HN 0.479 nan 8.370 nan 0.000 0.478 198 R N 0.354 120.907 120.500 0.089 0.000 2.075 198 R HA 0.061 4.402 4.340 0.002 0.000 0.232 198 R C 2.395 178.803 176.300 0.180 0.000 1.126 198 R CA 0.698 56.875 56.100 0.128 0.000 0.963 198 R CB -0.040 30.303 30.300 0.072 0.000 0.858 198 R HN 0.127 nan 8.270 nan 0.000 0.435 199 R N 0.490 121.054 120.500 0.108 0.000 2.096 199 R HA -0.087 4.254 4.340 0.002 0.000 0.235 199 R C 2.346 178.710 176.300 0.107 0.000 1.127 199 R CA 1.402 57.551 56.100 0.083 0.000 0.968 199 R CB -0.392 29.930 30.300 0.035 0.000 0.861 199 R HN 0.215 nan 8.270 nan 0.000 0.440 200 A N 0.966 123.857 122.820 0.118 0.000 1.902 200 A HA -0.200 4.121 4.320 0.002 0.000 0.217 200 A C 1.959 179.639 177.584 0.161 0.000 1.181 200 A CA 1.148 53.253 52.037 0.114 0.000 0.623 200 A CB -0.645 18.416 19.000 0.103 0.000 0.818 200 A HN 0.393 nan 8.150 nan 0.000 0.443 201 F N 0.885 120.890 119.950 0.092 0.000 2.095 201 F HA -0.184 4.344 4.527 0.002 0.000 0.298 201 F C 2.160 178.081 175.800 0.202 0.000 1.104 201 F CA 2.078 60.158 58.000 0.134 0.000 1.232 201 F CB -0.390 38.692 39.000 0.137 0.000 0.987 201 F HN 0.029 nan 8.300 nan 0.000 0.475 202 V N 0.773 120.801 119.914 0.189 0.000 2.295 202 V HA -0.314 3.807 4.120 0.002 0.000 0.246 202 V C 2.137 178.298 176.094 0.111 0.000 1.049 202 V CA 2.267 64.662 62.300 0.158 0.000 1.024 202 V CB -0.792 31.058 31.823 0.046 0.000 0.648 202 V HN 0.306 nan 8.190 nan 0.000 0.447 203 D N -0.207 120.225 120.400 0.054 0.000 2.149 203 D HA -0.199 4.442 4.640 0.002 0.000 0.198 203 D C 2.270 178.571 176.300 0.003 0.000 0.990 203 D CA 1.234 55.253 54.000 0.032 0.000 0.839 203 D CB -0.281 40.534 40.800 0.025 0.000 0.948 203 D HN 0.537 nan 8.370 nan 0.000 0.460 204 Q N -0.207 119.572 119.800 -0.035 0.000 2.436 204 Q HA 0.039 4.380 4.340 0.002 0.000 0.209 204 Q C 0.571 176.489 176.000 -0.138 0.000 0.965 204 Q CA 0.499 56.259 55.803 -0.071 0.000 0.910 204 Q CB 0.237 28.944 28.738 -0.053 0.000 0.980 204 Q HN 0.229 nan 8.270 nan 0.000 0.491 205 N N -0.143 118.458 118.700 -0.165 0.000 2.365 205 N HA -0.000 4.741 4.740 0.002 0.000 0.257 205 N C 0.520 175.951 175.510 -0.133 0.000 1.287 205 N CA 0.014 52.917 53.050 -0.246 0.000 0.882 205 N CB 0.647 38.863 38.487 -0.453 0.000 1.250 205 N HN 0.277 nan 8.380 nan 0.000 0.507 206 Q N 0.917 120.735 119.800 0.031 0.000 2.133 206 Q HA -0.135 4.206 4.340 0.002 0.000 0.208 206 Q C 1.676 177.720 176.000 0.074 0.000 0.991 206 Q CA 2.121 58.015 55.803 0.151 0.000 0.867 206 Q CB -0.123 28.654 28.738 0.066 0.000 0.911 206 Q HN 0.347 nan 8.270 nan 0.000 0.417 207 G N -0.065 108.692 108.800 -0.072 0.000 2.598 207 G HA2 -0.138 3.823 3.960 0.002 0.000 0.215 207 G HA3 -0.138 3.823 3.960 0.002 0.000 0.215 207 G C 1.089 175.863 174.900 -0.209 0.000 1.131 207 G CA 0.257 45.292 45.100 -0.108 0.000 0.785 207 G HN 0.283 nan 8.290 nan 0.000 0.539 208 K N -0.491 119.662 120.400 -0.411 0.000 2.305 208 K HA 0.106 4.427 4.320 0.002 0.000 0.199 208 K C -0.165 176.092 176.600 -0.571 0.000 1.047 208 K CA -0.129 55.773 56.287 -0.641 0.000 0.976 208 K CB 0.075 31.906 32.500 -1.114 0.000 0.765 208 K HN 0.268 nan 8.250 nan 0.000 0.474 209 F N 1.115 120.999 119.950 -0.110 0.000 2.504 209 F HA 0.155 4.683 4.527 0.002 0.000 0.369 209 F C 1.589 177.361 175.800 -0.046 0.000 1.082 209 F CA 0.674 58.646 58.000 -0.047 0.000 1.216 209 F CB 0.599 39.593 39.000 -0.010 0.000 1.108 209 F HN 0.295 nan 8.300 nan 0.000 0.554 210 G N 1.753 110.629 108.800 0.127 0.000 2.179 210 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 210 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 210 G C 1.046 175.950 174.900 0.007 0.000 0.977 210 G CA 0.359 45.491 45.100 0.054 0.000 0.641 210 G HN 0.521 nan 8.290 nan 0.000 0.533 211 K N -1.062 119.313 120.400 -0.041 0.000 2.847 211 K HA 0.264 4.585 4.320 0.002 0.000 0.251 211 K C 2.403 178.962 176.600 -0.068 0.000 1.299 211 K CA 1.335 57.586 56.287 -0.060 0.000 0.926 211 K CB -0.995 31.435 32.500 -0.116 0.000 1.824 211 K HN 0.421 nan 8.250 nan 0.000 0.388 212 T N -0.828 113.607 114.554 -0.199 0.000 3.057 212 T HA 0.244 4.595 4.350 0.002 0.000 0.254 212 T C 0.295 174.948 174.700 -0.079 0.000 1.094 212 T CA 0.109 62.105 62.100 -0.174 0.000 1.088 212 T CB -0.042 68.643 68.868 -0.304 0.000 0.934 212 T HN -0.108 nan 8.240 nan 0.000 0.497 213 F N 2.222 121.993 119.950 -0.298 0.000 2.375 213 F HA 0.562 5.091 4.527 0.003 0.000 0.361 213 F C -0.214 175.488 175.800 -0.164 0.000 1.117 213 F CA -3.088 54.604 58.000 -0.514 0.000 1.037 213 F CB 0.979 39.231 39.000 -1.246 0.000 1.192 213 F HN 0.013 nan 8.300 nan 0.000 0.452 214 I N 5.205 125.920 120.570 0.242 0.000 2.321 214 I HA 0.319 4.490 4.170 0.002 0.000 0.291 214 I C -0.116 176.177 176.117 0.292 0.000 0.998 214 I CA -0.537 60.871 61.300 0.179 0.000 1.227 214 I CB 1.319 39.327 38.000 0.014 0.000 1.368 214 I HN 0.395 nan 8.210 nan 0.000 0.466 215 M N 6.514 126.252 119.600 0.230 0.000 2.300 215 M HA 0.457 4.938 4.480 0.002 0.000 0.348 215 M C -0.522 175.810 176.300 0.053 0.000 1.151 215 M CA -0.716 54.719 55.300 0.225 0.000 1.046 215 M CB 2.006 34.717 32.600 0.186 0.000 1.647 215 M HN 0.221 nan 8.290 nan 0.000 0.451 216 L N 5.112 126.369 121.223 0.057 0.000 2.334 216 L HA 0.624 4.965 4.340 0.002 0.000 0.273 216 L C -2.075 174.840 176.870 0.075 0.000 1.013 216 L CA -1.673 53.177 54.840 0.016 0.000 0.816 216 L CB 1.658 43.746 42.059 0.048 0.000 1.278 216 L HN 0.362 nan 8.230 nan 0.000 0.431 217 P HA 0.263 nan 4.420 nan 0.000 0.285 217 P C -0.942 176.522 177.300 0.274 0.000 1.259 217 P CA -0.415 62.812 63.100 0.211 0.000 0.794 217 P CB 1.042 32.957 31.700 0.357 0.000 0.940 218 N N 1.911 120.723 118.700 0.187 0.000 2.581 218 N HA 0.349 5.090 4.740 0.002 0.000 0.279 218 N C -0.466 175.144 175.510 0.166 0.000 1.124 218 N CA -0.532 52.615 53.050 0.160 0.000 0.833 218 N CB 0.985 39.479 38.487 0.012 0.000 1.338 218 N HN 0.267 nan 8.380 nan 0.000 0.533 219 A N 2.933 125.892 122.820 0.233 0.000 2.415 219 A HA 0.128 4.449 4.320 0.002 0.000 0.248 219 A C 1.227 179.022 177.584 0.351 0.000 1.299 219 A CA -0.157 51.969 52.037 0.149 0.000 0.899 219 A CB -0.395 18.681 19.000 0.126 0.000 0.997 219 A HN 0.764 nan 8.150 nan 0.000 0.506 220 N N -0.863 118.088 118.700 0.418 0.000 2.503 220 N HA 0.127 4.868 4.740 0.002 0.000 0.210 220 N C -0.185 175.581 175.510 0.427 0.000 1.077 220 N CA 0.722 54.018 53.050 0.410 0.000 0.855 220 N CB 0.720 39.419 38.487 0.355 0.000 1.323 220 N HN 0.531 nan 8.380 nan 0.000 0.452 221 Y N -2.269 118.171 120.300 0.234 0.000 2.750 221 Y HA 0.632 5.183 4.550 0.002 0.000 0.335 221 Y C -0.309 175.457 175.900 -0.223 0.000 1.252 221 Y CA -0.371 57.634 58.100 -0.158 0.000 1.064 221 Y CB 0.918 39.274 38.460 -0.173 0.000 1.321 221 Y HN 0.070 nan 8.280 nan 0.000 0.451 222 G N -0.328 108.243 108.800 -0.383 0.000 2.340 222 G HA2 0.358 4.319 3.960 0.002 0.000 0.282 222 G HA3 0.358 4.319 3.960 0.002 0.000 0.282 222 G C 0.408 175.122 174.900 -0.310 0.000 1.312 222 G CA -0.188 44.728 45.100 -0.307 0.000 0.942 222 G HN 1.519 nan 8.290 nan 0.000 0.495 223 G N -0.035 108.680 108.800 -0.141 0.000 2.448 223 G HA2 -0.038 3.923 3.960 0.002 0.000 0.219 223 G HA3 -0.038 3.923 3.960 0.002 0.000 0.219 223 G C 1.573 176.391 174.900 -0.136 0.000 1.127 223 G CA 1.928 46.968 45.100 -0.100 0.000 0.766 223 G HN 1.083 nan 8.290 nan 0.000 0.552 224 W N 0.845 122.077 121.300 -0.112 0.000 2.425 224 W HA 0.105 4.766 4.660 0.002 0.000 0.277 224 W C 1.537 177.915 176.519 -0.235 0.000 1.231 224 W CA 0.790 58.046 57.345 -0.148 0.000 1.248 224 W CB -0.548 28.840 29.460 -0.120 0.000 1.117 224 W HN 0.397 nan 8.180 nan 0.000 0.568 225 E N 1.256 120.769 120.200 -1.144 0.000 2.028 225 E HA -0.076 4.275 4.350 0.002 0.000 0.190 225 E C 2.663 178.498 176.600 -1.275 0.000 0.984 225 E CA 1.639 57.295 56.400 -1.240 0.000 0.800 225 E CB -0.691 28.306 29.700 -1.172 0.000 0.758 225 E HN 0.206 nan 8.360 nan 0.000 0.448 226 G N 0.290 108.434 108.800 -1.093 0.000 2.450 226 G HA2 -0.244 3.717 3.960 0.002 0.000 0.220 226 G HA3 -0.244 3.717 3.960 0.002 0.000 0.220 226 G C 1.484 176.000 174.900 -0.641 0.000 1.130 226 G CA 0.720 45.079 45.100 -1.235 0.000 0.760 226 G HN 0.421 nan 8.290 nan 0.000 0.557 227 G N 0.425 108.976 108.800 -0.415 0.000 2.625 227 G HA2 0.020 3.981 3.960 0.002 0.000 0.214 227 G HA3 0.020 3.981 3.960 0.002 0.000 0.214 227 G C 1.591 176.377 174.900 -0.190 0.000 1.132 227 G CA 0.169 45.140 45.100 -0.215 0.000 0.782 227 G HN 0.450 nan 8.290 nan 0.000 0.538 228 L N -0.306 120.726 121.223 -0.319 0.000 2.275 228 L HA 0.294 4.635 4.340 0.002 0.000 0.215 228 L C 1.271 178.084 176.870 -0.096 0.000 1.119 228 L CA 0.713 55.434 54.840 -0.198 0.000 0.790 228 L CB -0.204 41.682 42.059 -0.287 0.000 0.919 228 L HN 0.299 nan 8.230 nan 0.000 0.443 229 A N -1.256 121.509 122.820 -0.092 0.000 2.594 229 A HA 0.543 4.864 4.320 0.002 0.000 0.296 229 A C -0.406 177.173 177.584 -0.009 0.000 1.056 229 A CA -0.331 51.705 52.037 -0.002 0.000 0.693 229 A CB 0.447 19.494 19.000 0.078 0.000 1.278 229 A HN 0.002 nan 8.150 nan 0.000 0.408 230 E N 0.229 120.426 120.200 -0.006 0.000 2.480 230 E HA 0.451 4.802 4.350 0.002 0.000 0.258 230 E C 1.507 178.109 176.600 0.004 0.000 0.984 230 E CA 0.559 56.956 56.400 -0.006 0.000 0.930 230 E CB -0.283 29.417 29.700 -0.001 0.000 0.936 230 E HN 2.703 nan 8.360 nan 0.000 0.466 231 G N 1.252 110.056 108.800 0.006 0.000 2.179 231 G HA2 -0.385 3.576 3.960 0.002 0.000 0.257 231 G HA3 -0.385 3.576 3.960 0.002 0.000 0.257 231 G C 0.879 175.785 174.900 0.010 0.000 1.010 231 G CA 1.187 46.297 45.100 0.018 0.000 0.736 231 G HN 1.353 nan 8.290 nan 0.000 0.513 232 Y N 0.163 120.357 120.300 -0.177 0.000 2.102 232 Y HA -0.118 4.433 4.550 0.002 0.000 0.280 232 Y C 2.309 178.087 175.900 -0.204 0.000 1.178 232 Y CA 2.695 60.636 58.100 -0.265 0.000 1.146 232 Y CB -0.296 37.872 38.460 -0.485 0.000 0.968 232 Y HN 0.273 nan 8.280 nan 0.000 0.504 233 F N 0.292 120.312 119.950 0.117 0.000 2.604 233 F HA 0.053 4.581 4.527 0.001 0.000 0.298 233 F C 2.327 178.101 175.800 -0.043 0.000 1.131 233 F CA 1.418 59.439 58.000 0.035 0.000 1.457 233 F CB -0.905 38.136 39.000 0.068 0.000 1.095 233 F HN 0.142 nan 8.300 nan 0.000 0.574 234 K N 0.506 120.963 120.400 0.095 0.000 2.367 234 K HA 0.101 4.422 4.320 0.002 0.000 0.194 234 K C 0.873 177.458 176.600 -0.025 0.000 1.027 234 K CA 0.089 56.401 56.287 0.042 0.000 1.075 234 K CB -0.531 31.995 32.500 0.042 0.000 0.845 234 K HN 0.168 nan 8.250 nan 0.000 0.529 235 K N 2.387 122.727 120.400 -0.100 0.000 2.219 235 K HA 0.138 4.459 4.320 0.002 0.000 0.258 235 K C -0.252 176.277 176.600 -0.119 0.000 1.008 235 K CA -0.113 56.095 56.287 -0.132 0.000 0.928 235 K CB 0.632 32.996 32.500 -0.227 0.000 0.983 235 K HN 0.615 nan 8.250 nan 0.000 0.484 236 D N 0.123 120.471 120.400 -0.086 0.000 2.414 236 D HA -0.012 4.629 4.640 0.002 0.000 0.251 236 D C 0.641 176.889 176.300 -0.087 0.000 1.252 236 D CA -0.268 53.694 54.000 -0.065 0.000 0.999 236 D CB 0.139 40.916 40.800 -0.038 0.000 1.093 236 D HN 0.372 nan 8.370 nan 0.000 0.515 237 T N -0.746 113.775 114.554 -0.055 0.000 2.720 237 T HA -0.194 4.157 4.350 0.002 0.000 0.268 237 T C 2.132 176.801 174.700 -0.051 0.000 1.037 237 T CA 2.959 65.028 62.100 -0.051 0.000 1.144 237 T CB -0.794 68.061 68.868 -0.023 0.000 0.864 237 T HN 0.619 nan 8.240 nan 0.000 0.444 238 Q N 0.842 120.621 119.800 -0.035 0.000 2.096 238 Q HA 0.006 4.347 4.340 0.002 0.000 0.204 238 Q C 2.665 178.642 176.000 -0.039 0.000 0.982 238 Q CA 2.049 57.838 55.803 -0.023 0.000 0.850 238 Q CB -1.657 27.074 28.738 -0.012 0.000 0.901 238 Q HN 0.674 nan 8.270 nan 0.000 0.422 239 G N 0.009 108.770 108.800 -0.066 0.000 2.422 239 G HA2 -0.235 3.726 3.960 0.002 0.000 0.218 239 G HA3 -0.235 3.726 3.960 0.002 0.000 0.218 239 G C 1.689 176.513 174.900 -0.127 0.000 1.146 239 G CA 0.954 46.003 45.100 -0.085 0.000 0.769 239 G HN 0.673 nan 8.290 nan 0.000 0.547 240 Q N -0.301 119.376 119.800 -0.206 0.000 2.083 240 Q HA 0.067 4.408 4.340 0.002 0.000 0.198 240 Q C 2.594 178.585 176.000 -0.015 0.000 0.969 240 Q CA 0.692 56.325 55.803 -0.283 0.000 0.838 240 Q CB -0.146 28.325 28.738 -0.445 0.000 0.900 240 Q HN 0.503 nan 8.270 nan 0.000 0.436 241 I N 1.067 121.630 120.570 -0.011 0.000 2.163 241 I HA -0.331 3.840 4.170 0.002 0.000 0.243 241 I C 2.553 178.692 176.117 0.037 0.000 1.085 241 I CA 1.321 62.637 61.300 0.027 0.000 1.347 241 I CB -0.264 37.744 38.000 0.013 0.000 1.044 241 I HN 0.165 nan 8.210 nan 0.000 0.408 242 K N 1.221 121.631 120.400 0.018 0.000 2.057 242 K HA -0.187 4.134 4.320 0.002 0.000 0.207 242 K C 2.199 178.823 176.600 0.041 0.000 1.049 242 K CA 1.449 57.749 56.287 0.022 0.000 0.931 242 K CB -0.111 32.393 32.500 0.006 0.000 0.714 242 K HN 0.294 nan 8.250 nan 0.000 0.440 243 A N 1.542 124.399 122.820 0.061 0.000 1.902 243 A HA -0.177 4.144 4.320 0.002 0.000 0.217 243 A C 2.096 179.747 177.584 0.111 0.000 1.181 243 A CA 1.545 53.646 52.037 0.107 0.000 0.623 243 A CB -0.476 18.653 19.000 0.215 0.000 0.818 243 A HN 0.351 nan 8.150 nan 0.000 0.443 244 R N -0.568 120.015 120.500 0.138 0.000 2.073 244 R HA -0.034 4.307 4.340 0.002 0.000 0.234 244 R C 2.073 178.415 176.300 0.070 0.000 1.134 244 R CA 1.549 57.714 56.100 0.107 0.000 0.952 244 R CB -0.531 29.843 30.300 0.123 0.000 0.850 244 R HN 0.500 nan 8.270 nan 0.000 0.433 245 L N 0.566 121.823 121.223 0.057 0.000 2.093 245 L HA -0.160 4.181 4.340 0.002 0.000 0.208 245 L C 1.511 178.400 176.870 0.032 0.000 1.085 245 L CA 0.970 55.834 54.840 0.040 0.000 0.755 245 L CB -0.354 41.724 42.059 0.032 0.000 0.904 245 L HN 0.135 nan 8.230 nan 0.000 0.435 246 D N 0.179 120.599 120.400 0.033 0.000 2.269 246 D HA -0.080 4.561 4.640 0.002 0.000 0.208 246 D C 2.103 178.417 176.300 0.024 0.000 0.963 246 D CA 1.137 55.153 54.000 0.025 0.000 0.864 246 D CB 0.156 40.971 40.800 0.024 0.000 0.936 246 D HN 0.276 nan 8.370 nan 0.000 0.505 247 A N 0.244 123.082 122.820 0.029 0.000 2.119 247 A HA 0.044 4.365 4.320 0.002 0.000 0.216 247 A C 1.141 178.736 177.584 0.019 0.000 1.152 247 A CA 0.020 52.071 52.037 0.023 0.000 0.708 247 A CB 0.034 19.050 19.000 0.027 0.000 0.805 247 A HN 0.037 nan 8.150 nan 0.000 0.460 248 V N 1.708 121.636 119.914 0.022 0.000 2.540 248 V HA -0.013 4.108 4.120 0.002 0.000 0.297 248 V C 0.127 176.231 176.094 0.017 0.000 1.024 248 V CA 0.365 62.676 62.300 0.018 0.000 1.105 248 V CB 0.536 32.372 31.823 0.022 0.000 0.938 248 V HN 0.591 nan 8.190 nan 0.000 0.482 249 Q N 3.642 123.451 119.800 0.015 0.000 2.331 249 Q HA 0.668 5.009 4.340 0.002 0.000 0.257 249 Q C -0.234 175.792 176.000 0.042 0.000 0.957 249 Q CA -0.247 55.570 55.803 0.023 0.000 0.923 249 Q CB 1.685 30.431 28.738 0.014 0.000 1.212 249 Q HN 0.878 nan 8.270 nan 0.000 0.443 250 A N 2.448 125.303 122.820 0.057 0.000 2.355 250 A HA 0.408 4.729 4.320 0.002 0.000 0.317 250 A C -1.422 176.252 177.584 0.150 0.000 1.094 250 A CA -0.648 51.444 52.037 0.092 0.000 0.764 250 A CB 0.616 19.648 19.000 0.054 0.000 1.230 250 A HN 0.798 nan 8.150 nan 0.000 0.448 251 W N 3.293 124.584 121.300 -0.016 0.000 2.293 251 W HA 0.151 4.812 4.660 0.002 0.000 0.342 251 W C 0.412 176.925 176.519 -0.011 0.000 1.274 251 W CA 0.701 58.038 57.345 -0.014 0.000 1.290 251 W CB 0.597 30.048 29.460 -0.015 0.000 1.176 251 W HN 0.805 nan 8.180 nan 0.000 0.570 252 D N 2.573 122.827 120.400 -0.243 0.000 2.349 252 D HA 0.087 4.728 4.640 0.002 0.000 0.224 252 D C 1.617 177.466 176.300 -0.752 0.000 1.029 252 D CA 0.619 54.397 54.000 -0.371 0.000 0.879 252 D CB -0.404 40.291 40.800 -0.174 0.000 0.906 252 D HN 0.800 nan 8.370 nan 0.000 0.528 253 G N -1.057 106.662 108.800 -1.802 0.000 2.159 253 G HA2 -0.157 3.804 3.960 0.002 0.000 0.256 253 G HA3 -0.157 3.804 3.960 0.002 0.000 0.256 253 G C 0.463 174.823 174.900 -0.898 0.000 0.977 253 G CA 0.601 44.524 45.100 -1.962 0.000 0.652 253 G HN 0.859 nan 8.290 nan 0.000 0.531 254 K N -0.244 119.893 120.400 -0.439 0.000 2.258 254 K HA 0.957 5.278 4.320 0.002 0.000 0.236 254 K C 0.453 177.213 176.600 0.268 0.000 1.008 254 K CA -0.274 56.002 56.287 -0.019 0.000 0.869 254 K CB 0.914 33.387 32.500 -0.045 0.000 1.171 254 K HN 0.557 nan 8.250 nan 0.000 0.447 255 L N 0.000 121.332 121.223 0.182 0.000 2.949 255 L HA 0.000 4.341 4.340 0.002 0.000 0.249 255 L CA 0.000 54.946 54.840 0.177 0.000 0.813 255 L CB 0.000 42.129 42.059 0.116 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502