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 3fpg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLQ MEKAQEVIES DSPWETLRSF DATA SEQUENCE YFYPRYLELL KNEAALGRFR RGERAVFIGG GPLPLTGILL SHVYGMRVNV DATA SEQUENCE VEIEPDIAEL SRKVIEGLGV DGVNVITGDE TVIDGLEFDV LMVAALAEPK DATA SEQUENCE RRVFRNIHRY VDTETRIIYR TYTGMRAILY APVSDDDITG FRRAGVVLPS DATA SEQUENCE GKVNNTSVLV FKCP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.444 174.600 -0.260 0.000 1.055 2 S CA 0.000 58.050 58.200 -0.251 0.000 1.107 2 S CB 0.000 62.972 63.200 -0.380 0.000 0.593 3 C N 1.370 120.446 119.300 -0.373 0.000 3.202 3 C HA 0.550 6.155 4.460 1.909 0.000 0.237 3 C C -0.630 174.232 174.990 -0.214 0.000 2.183 3 C CA -0.897 57.971 59.018 -0.249 0.000 1.352 3 C CB -2.472 25.145 27.740 -0.205 0.000 2.502 3 C HN 0.675 nan 8.230 nan 0.000 0.524 4 Y N 1.905 122.226 120.300 0.035 0.000 2.425 4 Y HA 0.300 5.998 4.550 1.914 0.000 0.331 4 Y C 1.976 177.903 175.900 0.044 0.000 1.157 4 Y CA -0.035 58.123 58.100 0.096 0.000 1.372 4 Y CB 0.532 39.175 38.460 0.304 0.000 1.253 4 Y HN 0.525 nan 8.280 nan 0.000 0.536 5 I N -0.771 119.770 120.570 -0.048 0.000 2.361 5 I HA -0.290 5.026 4.170 1.909 0.000 0.251 5 I C 1.179 177.229 176.117 -0.111 0.000 1.133 5 I CA 1.344 62.548 61.300 -0.160 0.000 1.413 5 I CB -0.665 37.152 38.000 -0.306 0.000 1.073 5 I HN 0.520 nan 8.210 nan 0.000 0.424 6 Y N 0.384 120.812 120.300 0.213 0.000 2.315 6 Y HA -0.227 5.472 4.550 1.914 0.000 0.288 6 Y C 2.476 178.484 175.900 0.180 0.000 1.154 6 Y CA 1.407 59.598 58.100 0.153 0.000 1.229 6 Y CB -1.026 37.502 38.460 0.113 0.000 0.980 6 Y HN 0.419 nan 8.280 nan 0.000 0.540 7 W N 1.790 123.222 121.300 0.220 0.000 2.354 7 W HA -0.215 5.594 4.660 1.915 0.000 0.315 7 W C 1.106 177.683 176.519 0.096 0.000 1.206 7 W CA 2.112 59.556 57.345 0.164 0.000 1.290 7 W CB -0.374 29.193 29.460 0.179 0.000 1.152 7 W HN 0.123 nan 8.180 nan 0.000 0.489 8 D N 0.291 120.897 120.400 0.345 0.000 2.117 8 D HA -0.149 5.636 4.640 1.909 0.000 0.198 8 D C 2.094 178.424 176.300 0.051 0.000 0.982 8 D CA 1.531 55.645 54.000 0.189 0.000 0.828 8 D CB -0.270 40.640 40.800 0.183 0.000 0.967 8 D HN 0.243 nan 8.370 nan 0.000 0.464 9 K N 0.293 120.730 120.400 0.061 0.000 2.026 9 K HA -0.080 5.385 4.320 1.909 0.000 0.208 9 K C 2.320 178.910 176.600 -0.017 0.000 1.048 9 K CA 0.694 56.999 56.287 0.030 0.000 0.929 9 K CB -0.092 32.447 32.500 0.065 0.000 0.713 9 K HN 0.151 nan 8.250 nan 0.000 0.439 10 I N 1.384 121.927 120.570 -0.044 0.000 2.179 10 I HA -0.300 5.016 4.170 1.909 0.000 0.242 10 I C 2.138 178.150 176.117 -0.175 0.000 1.088 10 I CA 1.167 62.392 61.300 -0.125 0.000 1.357 10 I CB -0.175 37.721 38.000 -0.174 0.000 1.051 10 I HN 0.047 nan 8.210 nan 0.000 0.409 11 K N 0.606 120.864 120.400 -0.236 0.000 2.103 11 K HA -0.131 5.335 4.320 1.909 0.000 0.207 11 K C 2.136 178.681 176.600 -0.092 0.000 1.048 11 K CA 1.237 57.410 56.287 -0.191 0.000 0.930 11 K CB -0.496 31.889 32.500 -0.192 0.000 0.716 11 K HN 0.266 nan 8.250 nan 0.000 0.444 12 R N 0.713 121.176 120.500 -0.061 0.000 2.073 12 R HA 0.023 5.508 4.340 1.909 0.000 0.234 12 R C 2.501 178.770 176.300 -0.052 0.000 1.134 12 R CA 0.930 57.008 56.100 -0.037 0.000 0.952 12 R CB -0.769 29.521 30.300 -0.017 0.000 0.850 12 R HN 0.267 nan 8.270 nan 0.000 0.433 13 I N 0.798 121.326 120.570 -0.069 0.000 2.208 13 I HA -0.284 5.031 4.170 1.909 0.000 0.245 13 I C 2.527 178.580 176.117 -0.106 0.000 1.097 13 I CA 1.492 62.735 61.300 -0.095 0.000 1.363 13 I CB -0.481 37.455 38.000 -0.108 0.000 1.051 13 I HN 0.109 nan 8.210 nan 0.000 0.413 14 A N 0.693 123.453 122.820 -0.101 0.000 1.933 14 A HA -0.227 5.239 4.320 1.909 0.000 0.218 14 A C 2.504 180.062 177.584 -0.043 0.000 1.175 14 A CA 2.046 54.031 52.037 -0.086 0.000 0.628 14 A CB -0.826 18.113 19.000 -0.102 0.000 0.814 14 A HN 0.540 nan 8.150 nan 0.000 0.444 15 S N -0.028 115.652 115.700 -0.034 0.000 2.400 15 S HA -0.194 5.422 4.470 1.909 0.000 0.232 15 S C 1.844 176.434 174.600 -0.016 0.000 1.025 15 S CA 1.415 59.609 58.200 -0.010 0.000 0.993 15 S CB -0.439 62.757 63.200 -0.008 0.000 0.808 15 S HN 0.618 nan 8.310 nan 0.000 0.478 16 R N 0.190 120.667 120.500 -0.038 0.000 2.313 16 R HA 0.359 5.844 4.340 1.909 0.000 0.199 16 R C 1.550 177.823 176.300 -0.044 0.000 0.958 16 R CA 0.369 56.443 56.100 -0.043 0.000 1.047 16 R CB -0.178 30.087 30.300 -0.058 0.000 0.955 16 R HN 0.451 nan 8.270 nan 0.000 0.481 17 L N -0.486 120.721 121.223 -0.027 0.000 2.513 17 L HA 0.055 5.540 4.340 1.909 0.000 0.222 17 L C 2.119 179.015 176.870 0.044 0.000 1.096 17 L CA 0.213 55.088 54.840 0.059 0.000 0.857 17 L CB 0.010 42.138 42.059 0.115 0.000 1.026 17 L HN 0.044 nan 8.230 nan 0.000 0.469 18 E N 1.527 121.737 120.200 0.016 0.000 2.058 18 E HA -0.197 5.299 4.350 1.909 0.000 0.194 18 E C 2.042 178.622 176.600 -0.034 0.000 0.997 18 E CA 1.785 58.198 56.400 0.021 0.000 0.801 18 E CB -0.364 29.371 29.700 0.057 0.000 0.746 18 E HN 0.289 nan 8.360 nan 0.000 0.450 19 G N -0.339 108.436 108.800 -0.042 0.000 2.679 19 G HA2 -0.119 4.986 3.960 1.909 0.000 0.212 19 G HA3 -0.119 4.986 3.960 1.909 0.000 0.212 19 G C 1.171 175.998 174.900 -0.121 0.000 1.137 19 G CA 0.619 45.688 45.100 -0.051 0.000 0.787 19 G HN 0.282 nan 8.290 nan 0.000 0.534 20 M N 0.197 119.635 119.600 -0.270 0.000 2.495 20 M HA 0.174 5.799 4.480 1.909 0.000 0.237 20 M C 0.463 176.227 176.300 -0.893 0.000 1.131 20 M CA -0.345 54.614 55.300 -0.568 0.000 1.032 20 M CB -0.088 32.047 32.600 -0.774 0.000 1.513 20 M HN -0.041 nan 8.290 nan 0.000 0.488 21 N N 0.879 119.257 118.700 -0.537 0.000 2.412 21 N HA -0.103 5.783 4.740 1.909 0.000 0.258 21 N C -0.126 175.235 175.510 -0.247 0.000 1.236 21 N CA 0.944 53.732 53.050 -0.437 0.000 0.882 21 N CB 0.110 38.447 38.487 -0.250 0.000 1.066 21 N HN 0.258 nan 8.380 nan 0.000 0.465 22 Y N -0.025 120.178 120.300 -0.161 0.000 4.929 22 Y HA -0.295 5.403 4.550 1.914 0.000 0.253 22 Y C 0.355 175.907 175.900 -0.580 0.000 0.946 22 Y CA 1.133 59.062 58.100 -0.285 0.000 1.905 22 Y CB -1.787 36.473 38.460 -0.334 0.000 1.400 22 Y HN 0.726 nan 8.280 nan 0.000 0.531 23 H N -2.088 116.978 119.070 -0.006 0.000 2.651 23 H HA 0.283 5.984 4.556 1.909 0.000 0.241 23 H C 0.761 176.079 175.328 -0.018 0.000 1.225 23 H CA -0.566 55.481 56.048 -0.002 0.000 0.942 23 H CB -0.532 29.220 29.762 -0.016 0.000 1.996 23 H HN 0.253 nan 8.280 nan 0.000 0.600 24 F N 1.943 121.958 119.950 0.108 0.000 2.365 24 F HA -0.137 5.550 4.527 1.933 0.000 0.300 24 F C 2.266 178.108 175.800 0.070 0.000 1.090 24 F CA 1.104 59.161 58.000 0.095 0.000 1.408 24 F CB 0.220 39.261 39.000 0.068 0.000 1.060 24 F HN 0.276 nan 8.300 nan 0.000 0.534 25 D N 0.187 120.733 120.400 0.243 0.000 2.309 25 D HA -0.196 5.589 4.640 1.909 0.000 0.212 25 D C 1.078 177.449 176.300 0.119 0.000 0.968 25 D CA 0.961 55.048 54.000 0.145 0.000 0.882 25 D CB -0.736 40.134 40.800 0.116 0.000 0.918 25 D HN 0.393 nan 8.370 nan 0.000 0.503 26 E N -0.440 119.840 120.200 0.134 0.000 2.476 26 E HA 0.118 5.614 4.350 1.909 0.000 0.191 26 E C 0.415 177.066 176.600 0.085 0.000 1.064 26 E CA -0.386 56.068 56.400 0.090 0.000 0.866 26 E CB 0.002 29.744 29.700 0.070 0.000 0.952 26 E HN 0.330 nan 8.360 nan 0.000 0.492 27 M N 1.679 121.352 119.600 0.122 0.000 2.245 27 M HA -0.060 5.566 4.480 1.909 0.000 0.335 27 M C 0.425 176.775 176.300 0.084 0.000 1.155 27 M CA 0.660 56.040 55.300 0.134 0.000 1.055 27 M CB 0.350 33.053 32.600 0.172 0.000 1.670 27 M HN -0.087 nan 8.290 nan 0.000 0.447 28 D N 2.294 122.742 120.400 0.080 0.000 2.336 28 D HA 0.043 5.828 4.640 1.909 0.000 0.249 28 D C 0.544 176.874 176.300 0.050 0.000 1.213 28 D CA 0.058 54.090 54.000 0.052 0.000 0.870 28 D CB 1.207 42.033 40.800 0.043 0.000 1.076 28 D HN 0.618 nan 8.370 nan 0.000 0.483 29 T N 2.032 116.601 114.554 0.025 0.000 2.708 29 T HA -0.163 5.333 4.350 1.909 0.000 0.266 29 T C 1.890 176.581 174.700 -0.015 0.000 1.037 29 T CA 1.305 63.406 62.100 0.001 0.000 1.146 29 T CB 0.044 68.908 68.868 -0.005 0.000 0.865 29 T HN 0.362 nan 8.240 nan 0.000 0.435 30 S N -0.073 115.621 115.700 -0.011 0.000 2.368 30 S HA -0.032 5.583 4.470 1.909 0.000 0.225 30 S C 2.238 176.833 174.600 -0.007 0.000 1.030 30 S CA 1.550 59.737 58.200 -0.022 0.000 0.999 30 S CB -0.675 62.518 63.200 -0.013 0.000 0.844 30 S HN 0.619 nan 8.310 nan 0.000 0.459 31 G N 0.406 109.217 108.800 0.017 0.000 2.534 31 G HA2 -0.066 5.040 3.960 1.909 0.000 0.217 31 G HA3 -0.066 5.040 3.960 1.909 0.000 0.217 31 G C 1.233 176.167 174.900 0.056 0.000 1.128 31 G CA 0.974 46.092 45.100 0.030 0.000 0.784 31 G HN 0.648 nan 8.290 nan 0.000 0.542 32 V N -2.336 117.634 119.914 0.093 0.000 3.649 32 V HA 0.213 5.478 4.120 1.909 0.000 0.275 32 V C 2.266 178.464 176.094 0.173 0.000 1.281 32 V CA 0.234 62.647 62.300 0.188 0.000 1.143 32 V CB -0.025 32.026 31.823 0.379 0.000 0.892 32 V HN 0.097 nan 8.190 nan 0.000 0.441 33 M N 1.014 120.639 119.600 0.042 0.000 2.159 33 M HA 0.032 5.657 4.480 1.909 0.000 0.263 33 M C 0.081 176.384 176.300 0.005 0.000 1.063 33 M CA 1.532 56.809 55.300 -0.039 0.000 1.110 33 M CB -2.487 30.007 32.600 -0.178 0.000 1.374 33 M HN 0.348 nan 8.290 nan 0.000 0.411 34 P HA -0.104 nan 4.420 nan 0.000 0.218 34 P C 1.967 179.281 177.300 0.023 0.000 1.148 34 P CA 1.057 64.168 63.100 0.019 0.000 0.822 34 P CB -0.150 31.557 31.700 0.012 0.000 0.784 35 L N -1.536 119.705 121.223 0.029 0.000 2.056 35 L HA -0.152 5.333 4.340 1.909 0.000 0.207 35 L C 2.301 179.196 176.870 0.043 0.000 1.078 35 L CA 0.981 55.793 54.840 -0.047 0.000 0.749 35 L CB -0.810 41.127 42.059 -0.204 0.000 0.901 35 L HN -0.007 nan 8.230 nan 0.000 0.433 36 L N -0.306 121.059 121.223 0.237 0.000 2.046 36 L HA -0.228 5.258 4.340 1.909 0.000 0.208 36 L C 1.963 178.920 176.870 0.145 0.000 1.077 36 L CA 1.845 56.862 54.840 0.295 0.000 0.747 36 L CB -0.640 41.596 42.059 0.295 0.000 0.896 36 L HN 0.190 nan 8.230 nan 0.000 0.432 37 D N -0.149 120.306 120.400 0.092 0.000 2.123 37 D HA -0.204 5.582 4.640 1.909 0.000 0.196 37 D C 2.102 178.421 176.300 0.032 0.000 0.992 37 D CA 1.469 55.511 54.000 0.070 0.000 0.833 37 D CB -0.021 40.815 40.800 0.060 0.000 0.954 37 D HN 0.534 nan 8.370 nan 0.000 0.455 38 E N -0.107 120.103 120.200 0.017 0.000 2.051 38 E HA -0.141 5.354 4.350 1.909 0.000 0.192 38 E C 2.333 178.920 176.600 -0.022 0.000 0.991 38 E CA 0.615 57.011 56.400 -0.006 0.000 0.799 38 E CB -0.057 29.625 29.700 -0.029 0.000 0.748 38 E HN 0.318 nan 8.360 nan 0.000 0.449 39 I N 1.101 121.657 120.570 -0.024 0.000 2.286 39 I HA -0.218 5.097 4.170 1.909 0.000 0.245 39 I C 2.251 178.308 176.117 -0.100 0.000 1.104 39 I CA 1.036 62.307 61.300 -0.047 0.000 1.397 39 I CB -0.142 37.853 38.000 -0.007 0.000 1.072 39 I HN 0.051 nan 8.210 nan 0.000 0.417 40 E N 0.566 120.698 120.200 -0.114 0.000 2.110 40 E HA -0.225 5.271 4.350 1.909 0.000 0.193 40 E C 2.055 178.432 176.600 -0.372 0.000 0.988 40 E CA 0.897 57.085 56.400 -0.353 0.000 0.804 40 E CB -0.075 29.466 29.700 -0.265 0.000 0.745 40 E HN 0.448 nan 8.360 nan 0.000 0.458 41 E N 0.474 120.600 120.200 -0.123 0.000 2.097 41 E HA -0.218 5.278 4.350 1.909 0.000 0.196 41 E C 2.142 178.731 176.600 -0.019 0.000 1.000 41 E CA 1.004 57.389 56.400 -0.025 0.000 0.804 41 E CB -0.120 29.594 29.700 0.023 0.000 0.740 41 E HN 0.351 nan 8.360 nan 0.000 0.454 42 I N 0.698 121.242 120.570 -0.045 0.000 2.193 42 I HA -0.197 5.118 4.170 1.909 0.000 0.240 42 I C 2.609 178.653 176.117 -0.122 0.000 1.084 42 I CA 0.861 62.131 61.300 -0.050 0.000 1.365 42 I CB -0.362 37.624 38.000 -0.024 0.000 1.064 42 I HN -0.007 nan 8.210 nan 0.000 0.410 43 A N 0.238 122.962 122.820 -0.160 0.000 1.917 43 A HA -0.270 5.195 4.320 1.909 0.000 0.219 43 A C 1.918 179.510 177.584 0.014 0.000 1.182 43 A CA 1.896 53.857 52.037 -0.128 0.000 0.633 43 A CB -1.294 17.611 19.000 -0.159 0.000 0.819 43 A HN 0.602 nan 8.150 nan 0.000 0.448 44 H N -1.581 117.475 119.070 -0.024 0.000 2.526 44 H HA 0.082 5.770 4.556 1.885 0.000 0.274 44 H C -0.228 175.097 175.328 -0.005 0.000 0.999 44 H CA -0.243 55.803 56.048 -0.003 0.000 1.157 44 H CB 0.222 30.001 29.762 0.029 0.000 1.407 44 H HN 0.351 nan 8.280 nan 0.000 0.568 45 D N 1.332 121.772 120.400 0.068 0.000 2.342 45 D HA -0.051 5.735 4.640 1.909 0.000 0.260 45 D C 1.159 177.471 176.300 0.020 0.000 1.278 45 D CA -0.024 53.998 54.000 0.035 0.000 0.910 45 D CB 0.855 41.642 40.800 -0.021 0.000 1.079 45 D HN 0.299 nan 8.370 nan 0.000 0.496 46 S N 1.344 117.077 115.700 0.055 0.000 2.489 46 S HA -0.156 5.460 4.470 1.909 0.000 0.228 46 S C 1.777 176.415 174.600 0.062 0.000 0.995 46 S CA 0.906 59.143 58.200 0.061 0.000 0.934 46 S CB -0.470 62.767 63.200 0.060 0.000 0.771 46 S HN 0.553 nan 8.310 nan 0.000 0.522 47 T N 0.020 114.612 114.554 0.063 0.000 3.113 47 T HA 0.210 5.705 4.350 1.909 0.000 0.263 47 T C 0.542 175.283 174.700 0.068 0.000 1.143 47 T CA -0.104 62.044 62.100 0.080 0.000 1.090 47 T CB -0.797 68.140 68.868 0.115 0.000 0.922 47 T HN 0.608 nan 8.240 nan 0.000 0.521 48 I N 2.676 123.243 120.570 -0.005 0.000 2.315 48 I HA 0.407 5.723 4.170 1.909 0.000 0.291 48 I C -0.530 175.592 176.117 0.008 0.000 1.006 48 I CA -1.063 60.195 61.300 -0.070 0.000 1.265 48 I CB 0.822 38.613 38.000 -0.349 0.000 1.387 48 I HN 0.161 nan 8.210 nan 0.000 0.475 49 D N 5.244 125.679 120.400 0.058 0.000 2.383 49 D HA 0.098 5.884 4.640 1.909 0.000 0.248 49 D C 0.562 176.991 176.300 0.216 0.000 1.170 49 D CA -0.224 53.873 54.000 0.163 0.000 0.977 49 D CB 0.483 41.356 40.800 0.121 0.000 1.120 49 D HN 0.432 nan 8.370 nan 0.000 0.481 50 F N -0.194 119.740 119.950 -0.026 0.000 2.234 50 F HA -0.065 5.612 4.527 1.916 0.000 0.299 50 F C 2.295 178.085 175.800 -0.015 0.000 1.087 50 F CA 0.903 58.889 58.000 -0.023 0.000 1.340 50 F CB -0.543 38.450 39.000 -0.011 0.000 1.031 50 F HN 0.387 nan 8.300 nan 0.000 0.500 51 E N -0.179 120.127 120.200 0.175 0.000 2.072 51 E HA -0.132 5.364 4.350 1.909 0.000 0.191 51 E C 2.408 179.048 176.600 0.066 0.000 0.985 51 E CA 1.315 57.782 56.400 0.111 0.000 0.801 51 E CB -0.591 29.171 29.700 0.102 0.000 0.750 51 E HN 0.256 nan 8.360 nan 0.000 0.452 52 S N 1.079 116.779 115.700 0.000 0.000 2.356 52 S HA -0.157 5.458 4.470 1.909 0.000 0.223 52 S C 2.121 176.600 174.600 -0.202 0.000 1.032 52 S CA 1.142 59.226 58.200 -0.194 0.000 1.005 52 S CB -0.250 62.752 63.200 -0.331 0.000 0.867 52 S HN 0.410 nan 8.310 nan 0.000 0.449 53 A N 1.693 124.417 122.820 -0.161 0.000 1.892 53 A HA -0.220 5.246 4.320 1.909 0.000 0.218 53 A C 2.037 179.569 177.584 -0.086 0.000 1.188 53 A CA 2.104 54.036 52.037 -0.174 0.000 0.631 53 A CB -0.613 18.238 19.000 -0.249 0.000 0.822 53 A HN 0.496 nan 8.150 nan 0.000 0.447 54 K N -1.302 119.077 120.400 -0.034 0.000 2.057 54 K HA -0.262 5.203 4.320 1.909 0.000 0.207 54 K C 1.990 178.624 176.600 0.057 0.000 1.049 54 K CA 1.822 58.116 56.287 0.012 0.000 0.931 54 K CB -0.362 32.164 32.500 0.043 0.000 0.714 54 K HN 0.702 nan 8.250 nan 0.000 0.440 55 H N 0.348 119.424 119.070 0.009 0.000 2.357 55 H HA -0.149 5.552 4.556 1.908 0.000 0.296 55 H C 1.777 177.176 175.328 0.120 0.000 1.108 55 H CA 2.480 58.568 56.048 0.067 0.000 1.273 55 H CB -0.041 29.779 29.762 0.097 0.000 1.367 55 H HN 0.227 nan 8.280 nan 0.000 0.498 56 I N -0.331 120.324 120.570 0.141 0.000 2.193 56 I HA -0.210 5.106 4.170 1.909 0.000 0.240 56 I C 2.095 178.258 176.117 0.078 0.000 1.084 56 I CA 0.944 62.364 61.300 0.200 0.000 1.365 56 I CB -0.091 38.016 38.000 0.177 0.000 1.064 56 I HN 0.266 nan 8.210 nan 0.000 0.410 57 L N -0.004 121.216 121.223 -0.004 0.000 2.217 57 L HA -0.141 5.345 4.340 1.909 0.000 0.211 57 L C 1.452 178.306 176.870 -0.028 0.000 1.107 57 L CA 0.909 55.722 54.840 -0.045 0.000 0.783 57 L CB -0.606 41.407 42.059 -0.076 0.000 0.919 57 L HN 0.201 nan 8.230 nan 0.000 0.442 58 D N -0.703 119.690 120.400 -0.013 0.000 2.355 58 D HA -0.047 5.738 4.640 1.909 0.000 0.218 58 D C 0.662 176.960 176.300 -0.003 0.000 1.004 58 D CA 0.469 54.462 54.000 -0.010 0.000 0.880 58 D CB -0.051 40.746 40.800 -0.005 0.000 0.911 58 D HN 0.188 nan 8.370 nan 0.000 0.528 59 D N -0.004 120.407 120.400 0.018 0.000 2.350 59 D HA 0.141 5.927 4.640 1.909 0.000 0.249 59 D C 1.118 177.473 176.300 0.093 0.000 1.119 59 D CA -0.141 53.895 54.000 0.060 0.000 0.886 59 D CB 1.609 42.513 40.800 0.173 0.000 1.195 59 D HN 0.001 nan 8.370 nan 0.000 0.437 60 A N 4.331 127.196 122.820 0.075 0.000 1.940 60 A HA -0.188 5.277 4.320 1.909 0.000 0.219 60 A C 1.824 179.469 177.584 0.101 0.000 1.176 60 A CA 1.268 53.346 52.037 0.068 0.000 0.631 60 A CB -0.293 18.737 19.000 0.051 0.000 0.814 60 A HN 0.763 nan 8.150 nan 0.000 0.446 61 E N -1.750 118.560 120.200 0.184 0.000 2.338 61 E HA -0.136 5.359 4.350 1.909 0.000 0.197 61 E C 1.388 178.071 176.600 0.138 0.000 1.007 61 E CA 0.967 57.510 56.400 0.238 0.000 0.849 61 E CB -0.036 29.939 29.700 0.458 0.000 0.774 61 E HN 0.570 nan 8.360 nan 0.000 0.506 62 M N 0.180 119.810 119.600 0.051 0.000 2.428 62 M HA 0.070 5.695 4.480 1.909 0.000 0.239 62 M C 1.178 177.419 176.300 -0.098 0.000 1.121 62 M CA 0.441 55.632 55.300 -0.181 0.000 1.019 62 M CB 0.071 32.516 32.600 -0.258 0.000 1.485 62 M HN -0.125 nan 8.290 nan 0.000 0.484 63 N N -0.512 118.178 118.700 -0.016 0.000 2.084 63 N HA -0.232 5.653 4.740 1.909 0.000 0.190 63 N C 1.812 177.321 175.510 -0.002 0.000 1.030 63 N CA 1.881 54.925 53.050 -0.011 0.000 0.849 63 N CB -0.163 38.336 38.487 0.020 0.000 1.012 63 N HN 0.540 nan 8.380 nan 0.000 0.423 64 H N -0.580 118.457 119.070 -0.055 0.000 2.353 64 H HA 0.126 5.831 4.556 1.914 0.000 0.300 64 H C 1.788 177.071 175.328 -0.074 0.000 1.090 64 H CA 1.873 57.889 56.048 -0.054 0.000 1.327 64 H CB -0.365 29.378 29.762 -0.032 0.000 1.383 64 H HN 0.326 nan 8.280 nan 0.000 0.508 65 A N 0.306 123.066 122.820 -0.101 0.000 1.930 65 A HA -0.097 5.368 4.320 1.909 0.000 0.217 65 A C 2.304 179.772 177.584 -0.193 0.000 1.175 65 A CA 1.393 53.329 52.037 -0.168 0.000 0.627 65 A CB -0.800 18.092 19.000 -0.180 0.000 0.815 65 A HN 0.439 nan 8.150 nan 0.000 0.443 66 L N 0.996 122.111 121.223 -0.180 0.000 2.046 66 L HA -0.155 5.330 4.340 1.909 0.000 0.208 66 L C 2.826 179.587 176.870 -0.182 0.000 1.077 66 L CA 2.736 57.472 54.840 -0.173 0.000 0.747 66 L CB -0.786 41.183 42.059 -0.150 0.000 0.896 66 L HN 0.543 nan 8.230 nan 0.000 0.432 67 S N -1.551 114.032 115.700 -0.194 0.000 2.402 67 S HA -0.152 5.463 4.470 1.909 0.000 0.229 67 S C 2.078 176.544 174.600 -0.224 0.000 1.021 67 S CA 1.155 59.233 58.200 -0.204 0.000 0.974 67 S CB -0.815 62.275 63.200 -0.183 0.000 0.800 67 S HN 0.465 nan 8.310 nan 0.000 0.484 68 L N 0.703 121.773 121.223 -0.256 0.000 2.027 68 L HA -0.006 5.479 4.340 1.909 0.000 0.206 68 L C 2.625 179.393 176.870 -0.172 0.000 1.074 68 L CA 1.346 56.092 54.840 -0.158 0.000 0.745 68 L CB -0.574 41.397 42.059 -0.146 0.000 0.898 68 L HN 0.302 nan 8.230 nan 0.000 0.433 69 I N -0.480 119.999 120.570 -0.152 0.000 2.179 69 I HA -0.299 5.017 4.170 1.909 0.000 0.242 69 I C 2.769 178.842 176.117 -0.073 0.000 1.088 69 I CA 1.317 62.557 61.300 -0.100 0.000 1.357 69 I CB -0.276 37.655 38.000 -0.114 0.000 1.051 69 I HN 0.195 nan 8.210 nan 0.000 0.409 70 R N 0.687 121.107 120.500 -0.133 0.000 2.073 70 R HA -0.214 5.271 4.340 1.909 0.000 0.234 70 R C 2.314 178.538 176.300 -0.127 0.000 1.134 70 R CA 1.497 57.532 56.100 -0.109 0.000 0.952 70 R CB -0.344 29.848 30.300 -0.180 0.000 0.850 70 R HN 0.160 nan 8.270 nan 0.000 0.433 71 K N 0.507 120.755 120.400 -0.252 0.000 2.103 71 K HA -0.178 5.287 4.320 1.909 0.000 0.207 71 K C 1.745 177.933 176.600 -0.687 0.000 1.048 71 K CA 1.320 57.383 56.287 -0.374 0.000 0.930 71 K CB -0.310 32.019 32.500 -0.285 0.000 0.716 71 K HN 0.074 nan 8.250 nan 0.000 0.444 72 F N 0.125 119.439 119.950 -1.060 0.000 2.075 72 F HA -0.204 5.472 4.527 1.915 0.000 0.297 72 F C 2.091 177.724 175.800 -0.277 0.000 1.113 72 F CA 1.798 59.279 58.000 -0.865 0.000 1.218 72 F CB -0.803 37.862 39.000 -0.558 0.000 0.984 72 F HN 0.182 nan 8.300 nan 0.000 0.472 73 Y N 0.105 120.235 120.300 -0.284 0.000 2.145 73 Y HA -0.203 4.435 4.550 0.147 0.000 0.286 73 Y C 2.473 178.243 175.900 -0.216 0.000 1.145 73 Y CA 2.100 60.053 58.100 -0.244 0.000 1.148 73 Y CB -1.002 37.420 38.460 -0.062 0.000 0.981 73 Y HN 0.017 nan 8.280 nan 0.000 0.507 74 V N 0.943 120.769 119.914 -0.146 0.000 2.295 74 V HA -0.328 4.938 4.120 1.909 0.000 0.246 74 V C 1.731 177.695 176.094 -0.217 0.000 1.049 74 V CA 2.727 64.921 62.300 -0.176 0.000 1.024 74 V CB -0.687 31.163 31.823 0.046 0.000 0.648 74 V HN 0.601 nan 8.190 nan 0.000 0.447 75 N N -0.123 118.452 118.700 -0.209 0.000 2.104 75 N HA -0.182 5.703 4.740 1.909 0.000 0.190 75 N C 1.575 176.965 175.510 -0.201 0.000 1.024 75 N CA 1.694 54.653 53.050 -0.152 0.000 0.853 75 N CB -0.348 38.100 38.487 -0.064 0.000 1.008 75 N HN 0.475 nan 8.380 nan 0.000 0.424 76 L N 0.633 121.627 121.223 -0.382 0.000 2.017 76 L HA 0.041 5.526 4.340 1.909 0.000 0.208 76 L C 2.115 178.880 176.870 -0.175 0.000 1.073 76 L CA 1.777 56.409 54.840 -0.346 0.000 0.745 76 L CB -1.196 40.495 42.059 -0.613 0.000 0.894 76 L HN 0.175 nan 8.230 nan 0.000 0.432 77 G N -0.547 108.097 108.800 -0.259 0.000 2.476 77 G HA2 -0.328 4.777 3.960 1.909 0.000 0.218 77 G HA3 -0.328 4.777 3.960 1.909 0.000 0.218 77 G C 1.546 176.435 174.900 -0.019 0.000 1.164 77 G CA 1.298 46.313 45.100 -0.142 0.000 0.768 77 G HN 0.445 nan 8.290 nan 0.000 0.560 78 M N -0.146 119.410 119.600 -0.074 0.000 2.117 78 M HA -0.001 5.624 4.480 1.909 0.000 0.262 78 M C 2.522 178.824 176.300 0.003 0.000 1.065 78 M CA 1.653 56.939 55.300 -0.023 0.000 1.114 78 M CB -0.236 32.346 32.600 -0.030 0.000 1.361 78 M HN 0.168 nan 8.290 nan 0.000 0.408 79 K N 0.899 121.296 120.400 -0.005 0.000 2.057 79 K HA -0.096 5.370 4.320 1.909 0.000 0.207 79 K C 1.765 178.389 176.600 0.040 0.000 1.049 79 K CA 1.148 57.441 56.287 0.010 0.000 0.931 79 K CB -0.088 32.411 32.500 -0.001 0.000 0.714 79 K HN 0.268 nan 8.250 nan 0.000 0.440 80 L N 0.514 121.791 121.223 0.090 0.000 2.056 80 L HA -0.205 5.281 4.340 1.909 0.000 0.207 80 L C 2.681 179.668 176.870 0.194 0.000 1.078 80 L CA 1.290 56.241 54.840 0.185 0.000 0.749 80 L CB -0.408 41.838 42.059 0.312 0.000 0.901 80 L HN 0.356 nan 8.230 nan 0.000 0.433 81 Q N -0.747 119.142 119.800 0.148 0.000 2.050 81 Q HA -0.222 5.263 4.340 1.909 0.000 0.202 81 Q C 2.387 178.331 176.000 -0.094 0.000 0.980 81 Q CA 1.425 57.195 55.803 -0.055 0.000 0.840 81 Q CB -0.005 28.725 28.738 -0.014 0.000 0.898 81 Q HN 0.440 nan 8.270 nan 0.000 0.424 82 M N 0.195 119.774 119.600 -0.036 0.000 2.086 82 M HA -0.163 5.462 4.480 1.909 0.000 0.261 82 M C 1.805 178.078 176.300 -0.044 0.000 1.067 82 M CA 1.622 56.897 55.300 -0.042 0.000 1.116 82 M CB -0.810 31.779 32.600 -0.018 0.000 1.348 82 M HN 0.201 nan 8.290 nan 0.000 0.407 83 E N -0.126 120.064 120.200 -0.017 0.000 2.077 83 E HA -0.228 5.267 4.350 1.909 0.000 0.193 83 E C 2.025 178.605 176.600 -0.033 0.000 0.989 83 E CA 1.239 57.631 56.400 -0.013 0.000 0.800 83 E CB -0.060 29.648 29.700 0.013 0.000 0.746 83 E HN 0.188 nan 8.360 nan 0.000 0.452 84 K N 1.058 121.430 120.400 -0.047 0.000 2.097 84 K HA -0.061 5.405 4.320 1.909 0.000 0.205 84 K C 1.786 178.296 176.600 -0.151 0.000 1.050 84 K CA 1.282 57.513 56.287 -0.093 0.000 0.938 84 K CB -0.347 32.069 32.500 -0.139 0.000 0.718 84 K HN 0.104 nan 8.250 nan 0.000 0.442 85 A N 0.455 123.174 122.820 -0.169 0.000 1.865 85 A HA -0.229 5.236 4.320 1.909 0.000 0.217 85 A C 2.206 179.719 177.584 -0.118 0.000 1.191 85 A CA 1.969 53.909 52.037 -0.161 0.000 0.623 85 A CB -0.860 18.055 19.000 -0.142 0.000 0.826 85 A HN 0.452 nan 8.150 nan 0.000 0.444 86 Q N -0.140 119.608 119.800 -0.087 0.000 2.124 86 Q HA -0.174 5.312 4.340 1.909 0.000 0.202 86 Q C 1.915 177.874 176.000 -0.068 0.000 0.977 86 Q CA 2.154 57.916 55.803 -0.067 0.000 0.850 86 Q CB -0.383 28.326 28.738 -0.047 0.000 0.901 86 Q HN 0.771 nan 8.270 nan 0.000 0.429 87 E N -1.180 118.979 120.200 -0.069 0.000 2.110 87 E HA -0.134 5.361 4.350 1.909 0.000 0.193 87 E C 1.768 178.320 176.600 -0.080 0.000 0.988 87 E CA 1.262 57.626 56.400 -0.061 0.000 0.804 87 E CB 0.163 29.834 29.700 -0.047 0.000 0.745 87 E HN 0.270 nan 8.360 nan 0.000 0.458 88 V N 1.228 121.074 119.914 -0.112 0.000 2.307 88 V HA -0.262 5.003 4.120 1.909 0.000 0.245 88 V C 2.330 178.347 176.094 -0.128 0.000 1.045 88 V CA 1.531 63.743 62.300 -0.146 0.000 1.024 88 V CB -0.376 31.321 31.823 -0.209 0.000 0.651 88 V HN 0.309 nan 8.190 nan 0.000 0.449 89 I N -0.246 120.257 120.570 -0.112 0.000 2.264 89 I HA -0.201 5.115 4.170 1.909 0.000 0.248 89 I C 2.401 178.477 176.117 -0.068 0.000 1.111 89 I CA 1.366 62.612 61.300 -0.090 0.000 1.382 89 I CB -0.291 37.662 38.000 -0.078 0.000 1.060 89 I HN 0.268 nan 8.210 nan 0.000 0.418 90 E N 0.371 120.534 120.200 -0.060 0.000 2.478 90 E HA 0.088 5.584 4.350 1.909 0.000 0.194 90 E C 0.738 177.314 176.600 -0.041 0.000 1.045 90 E CA 0.099 56.472 56.400 -0.045 0.000 0.868 90 E CB 0.103 29.781 29.700 -0.037 0.000 0.885 90 E HN 0.168 nan 8.360 nan 0.000 0.505 91 S N 0.807 116.476 115.700 -0.051 0.000 2.565 91 S HA 0.046 5.661 4.470 1.909 0.000 0.274 91 S C 0.644 175.225 174.600 -0.032 0.000 1.309 91 S CA -0.578 57.596 58.200 -0.043 0.000 1.043 91 S CB 0.826 63.992 63.200 -0.057 0.000 0.939 91 S HN -0.087 nan 8.310 nan 0.000 0.504 92 D N 1.988 122.376 120.400 -0.019 0.000 2.269 92 D HA 0.073 5.859 4.640 1.909 0.000 0.208 92 D C 0.003 176.304 176.300 0.002 0.000 0.963 92 D CA 0.873 54.869 54.000 -0.008 0.000 0.864 92 D CB 0.197 40.995 40.800 -0.004 0.000 0.936 92 D HN 0.358 nan 8.370 nan 0.000 0.505 93 S N 0.853 116.552 115.700 -0.001 0.000 2.128 93 S HA 0.169 5.784 4.470 1.909 0.000 0.157 93 S C -1.869 172.733 174.600 0.003 0.000 1.650 93 S CA -0.952 57.260 58.200 0.019 0.000 1.269 93 S CB 2.019 65.229 63.200 0.017 0.000 1.227 93 S HN 0.080 nan 8.310 nan 0.000 0.405 94 P HA -0.083 nan 4.420 nan 0.000 0.216 94 P C 0.870 178.056 177.300 -0.190 0.000 1.153 94 P CA 1.047 64.066 63.100 -0.134 0.000 0.848 94 P CB 0.033 31.616 31.700 -0.195 0.000 0.787 95 W N 1.082 122.328 121.300 -0.090 0.000 2.358 95 W HA -0.102 5.703 4.660 1.909 0.000 0.303 95 W C 2.787 179.226 176.519 -0.133 0.000 1.208 95 W CA 1.456 58.734 57.345 -0.112 0.000 1.274 95 W CB -0.758 28.644 29.460 -0.097 0.000 1.138 95 W HN 0.095 nan 8.180 nan 0.000 0.515 96 E N -0.473 119.792 120.200 0.108 0.000 2.072 96 E HA -0.189 5.307 4.350 1.909 0.000 0.191 96 E C 1.906 178.475 176.600 -0.051 0.000 0.985 96 E CA 2.020 58.429 56.400 0.014 0.000 0.801 96 E CB -0.194 29.516 29.700 0.016 0.000 0.750 96 E HN 0.081 nan 8.360 nan 0.000 0.452 97 T N 1.622 116.142 114.554 -0.057 0.000 2.746 97 T HA -0.174 5.321 4.350 1.909 0.000 0.267 97 T C 1.791 176.429 174.700 -0.103 0.000 1.039 97 T CA 1.147 63.203 62.100 -0.073 0.000 1.142 97 T CB -0.311 68.509 68.868 -0.079 0.000 0.866 97 T HN 0.138 nan 8.240 nan 0.000 0.444 98 L N 1.559 122.684 121.223 -0.163 0.000 2.012 98 L HA -0.086 5.399 4.340 1.909 0.000 0.210 98 L C 2.361 179.114 176.870 -0.195 0.000 1.073 98 L CA 1.785 56.514 54.840 -0.185 0.000 0.748 98 L CB -0.417 41.464 42.059 -0.298 0.000 0.891 98 L HN 0.072 nan 8.230 nan 0.000 0.431 99 R N -0.646 119.623 120.500 -0.384 0.000 2.285 99 R HA -0.052 5.434 4.340 1.909 0.000 0.213 99 R C 2.094 178.193 176.300 -0.335 0.000 1.068 99 R CA 1.002 56.622 56.100 -0.800 0.000 1.004 99 R CB -0.496 29.381 30.300 -0.706 0.000 0.873 99 R HN 0.660 nan 8.270 nan 0.000 0.467 100 S N -0.057 115.565 115.700 -0.130 0.000 2.593 100 S HA -0.020 5.596 4.470 1.909 0.000 0.217 100 S C 0.474 175.113 174.600 0.066 0.000 0.966 100 S CA -0.518 57.663 58.200 -0.032 0.000 0.914 100 S CB -0.233 62.956 63.200 -0.019 0.000 0.776 100 S HN 0.189 nan 8.310 nan 0.000 0.523 101 F N 3.067 122.978 119.950 -0.066 0.000 2.623 101 F HA 0.150 5.817 4.527 1.900 0.000 0.383 101 F C 1.231 177.012 175.800 -0.032 0.000 1.077 101 F CA -1.370 56.618 58.000 -0.020 0.000 1.268 101 F CB 0.030 39.025 39.000 -0.008 0.000 1.053 101 F HN 0.189 nan 8.300 nan 0.000 0.571 102 Y N 5.308 125.179 120.300 -0.716 0.000 2.165 102 Y HA -0.232 5.450 4.550 1.885 0.000 0.286 102 Y C 1.391 176.726 175.900 -0.941 0.000 1.155 102 Y CA 1.991 59.600 58.100 -0.818 0.000 1.164 102 Y CB -0.437 37.429 38.460 -0.991 0.000 0.978 102 Y HN 0.531 nan 8.280 nan 0.000 0.513 103 F N -1.945 117.382 119.950 -1.039 0.000 2.732 103 F HA 0.073 5.860 4.527 2.101 0.000 0.303 103 F C 1.786 177.295 175.800 -0.485 0.000 1.110 103 F CA -0.398 57.194 58.000 -0.680 0.000 1.355 103 F CB -1.163 37.508 39.000 -0.549 0.000 1.081 103 F HN 0.064 nan 8.300 nan 0.000 0.565 104 Y N 2.750 122.840 120.300 -0.351 0.000 2.053 104 Y HA -0.223 5.473 4.550 1.910 0.000 0.277 104 Y C -0.597 175.317 175.900 0.024 0.000 1.159 104 Y CA 2.138 60.197 58.100 -0.067 0.000 1.125 104 Y CB -1.643 36.835 38.460 0.030 0.000 0.969 104 Y HN -0.055 nan 8.280 nan 0.000 0.492 105 P HA -0.185 nan 4.420 nan 0.000 0.216 105 P C 1.146 178.449 177.300 0.006 0.000 1.150 105 P CA 2.347 65.477 63.100 0.051 0.000 0.843 105 P CB -0.134 31.585 31.700 0.032 0.000 0.787 106 R N -1.583 118.953 120.500 0.060 0.000 2.066 106 R HA -0.120 5.366 4.340 1.909 0.000 0.232 106 R C 2.571 178.981 176.300 0.184 0.000 1.131 106 R CA 1.401 57.582 56.100 0.134 0.000 0.955 106 R CB -1.029 29.417 30.300 0.243 0.000 0.851 106 R HN 0.314 nan 8.270 nan 0.000 0.432 107 Y N 0.847 121.119 120.300 -0.046 0.000 2.224 107 Y HA -0.201 5.480 4.550 1.885 0.000 0.289 107 Y C 2.436 178.277 175.900 -0.099 0.000 1.146 107 Y CA 0.539 58.607 58.100 -0.053 0.000 1.182 107 Y CB -0.053 38.390 38.460 -0.029 0.000 0.983 107 Y HN 0.061 nan 8.280 nan 0.000 0.524 108 L N -0.038 121.169 121.223 -0.026 0.000 2.012 108 L HA -0.241 5.245 4.340 1.909 0.000 0.210 108 L C 2.419 179.298 176.870 0.014 0.000 1.073 108 L CA 1.477 56.275 54.840 -0.069 0.000 0.748 108 L CB -0.337 41.608 42.059 -0.190 0.000 0.891 108 L HN 0.309 nan 8.230 nan 0.000 0.431 109 E N -0.271 119.933 120.200 0.006 0.000 2.072 109 E HA -0.228 5.267 4.350 1.909 0.000 0.191 109 E C 2.044 178.632 176.600 -0.020 0.000 0.985 109 E CA 0.898 57.298 56.400 0.001 0.000 0.801 109 E CB -0.312 29.383 29.700 -0.009 0.000 0.750 109 E HN 0.282 nan 8.360 nan 0.000 0.452 110 L N 1.039 122.242 121.223 -0.034 0.000 2.013 110 L HA -0.199 5.287 4.340 1.909 0.000 0.212 110 L C 2.214 179.035 176.870 -0.081 0.000 1.073 110 L CA 1.487 56.279 54.840 -0.079 0.000 0.753 110 L CB -0.653 41.331 42.059 -0.125 0.000 0.890 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 L N -0.262 120.940 121.223 -0.035 0.000 2.056 111 L HA -0.228 5.258 4.340 1.909 0.000 0.207 111 L C 2.577 179.390 176.870 -0.095 0.000 1.078 111 L CA 1.830 56.654 54.840 -0.027 0.000 0.749 111 L CB -1.164 40.958 42.059 0.104 0.000 0.901 111 L HN 0.467 nan 8.230 nan 0.000 0.433 112 K N -0.139 120.270 120.400 0.014 0.000 2.001 112 K HA -0.246 5.219 4.320 1.909 0.000 0.214 112 K C 1.862 178.400 176.600 -0.103 0.000 1.050 112 K CA 1.953 58.258 56.287 0.029 0.000 0.934 112 K CB 0.052 32.587 32.500 0.059 0.000 0.718 112 K HN 0.260 nan 8.250 nan 0.000 0.443 113 N N 0.941 119.575 118.700 -0.109 0.000 2.061 113 N HA -0.178 5.707 4.740 1.909 0.000 0.193 113 N C 1.563 176.935 175.510 -0.231 0.000 1.030 113 N CA 1.628 54.594 53.050 -0.140 0.000 0.856 113 N CB -0.214 38.202 38.487 -0.119 0.000 1.023 113 N HN 0.348 nan 8.380 nan 0.000 0.424 114 E N 0.192 120.224 120.200 -0.279 0.000 2.110 114 E HA -0.059 5.436 4.350 1.909 0.000 0.193 114 E C 1.924 178.032 176.600 -0.820 0.000 0.988 114 E CA 1.007 57.169 56.400 -0.396 0.000 0.804 114 E CB -0.106 29.442 29.700 -0.253 0.000 0.745 114 E HN 0.380 nan 8.360 nan 0.000 0.458 115 A N 1.423 123.657 122.820 -0.976 0.000 1.933 115 A HA -0.150 5.316 4.320 1.909 0.000 0.218 115 A C 2.367 179.532 177.584 -0.698 0.000 1.175 115 A CA 1.714 52.945 52.037 -1.342 0.000 0.628 115 A CB -0.616 17.802 19.000 -0.970 0.000 0.814 115 A HN 0.303 nan 8.150 nan 0.000 0.444 116 A N -0.485 122.101 122.820 -0.390 0.000 1.877 116 A HA -0.017 5.448 4.320 1.909 0.000 0.216 116 A C 2.156 179.614 177.584 -0.210 0.000 1.186 116 A CA 1.682 53.589 52.037 -0.217 0.000 0.620 116 A CB -0.663 18.258 19.000 -0.132 0.000 0.822 116 A HN 0.701 nan 8.150 nan 0.000 0.443 117 L N -0.118 120.955 121.223 -0.251 0.000 2.017 117 L HA -0.031 5.454 4.340 1.909 0.000 0.208 117 L C 2.200 178.980 176.870 -0.150 0.000 1.073 117 L CA 2.399 57.132 54.840 -0.179 0.000 0.745 117 L CB -0.672 41.274 42.059 -0.189 0.000 0.894 117 L HN 0.287 nan 8.230 nan 0.000 0.432 118 G N -2.186 106.454 108.800 -0.267 0.000 3.042 118 G HA2 -0.058 5.048 3.960 1.909 0.000 0.212 118 G HA3 -0.058 5.048 3.960 1.909 0.000 0.212 118 G C 0.398 175.337 174.900 0.064 0.000 1.166 118 G CA 0.011 45.078 45.100 -0.054 0.000 0.767 118 G HN 0.306 nan 8.290 nan 0.000 0.546 119 R N -0.669 119.788 120.500 -0.071 0.000 3.264 119 R HA -0.157 5.329 4.340 1.909 0.000 0.251 119 R C -0.550 175.866 176.300 0.194 0.000 0.971 119 R CA -0.518 55.603 56.100 0.035 0.000 0.658 119 R CB -2.647 27.698 30.300 0.075 0.000 1.095 119 R HN 0.179 nan 8.270 nan 0.000 0.443 120 F N 0.605 120.538 119.950 -0.029 0.000 2.518 120 F HA 0.308 5.977 4.527 1.905 0.000 0.359 120 F C 1.489 177.317 175.800 0.046 0.000 1.118 120 F CA 0.183 58.172 58.000 -0.019 0.000 1.287 120 F CB 0.450 39.372 39.000 -0.131 0.000 1.132 120 F HN 0.070 nan 8.300 nan 0.000 0.587 121 R N 1.535 122.180 120.500 0.243 0.000 2.740 121 R HA 0.399 5.885 4.340 1.909 0.000 0.273 121 R C -0.556 175.825 176.300 0.134 0.000 0.998 121 R CA -1.250 54.953 56.100 0.171 0.000 0.900 121 R CB 2.548 32.922 30.300 0.123 0.000 1.223 121 R HN 0.544 nan 8.270 nan 0.000 0.466 122 R N 0.407 120.976 120.500 0.116 0.000 2.570 122 R HA 0.105 5.590 4.340 1.909 0.000 0.277 122 R C 0.829 177.165 176.300 0.061 0.000 1.039 122 R CA 1.434 57.584 56.100 0.084 0.000 1.065 122 R CB 0.354 30.690 30.300 0.060 0.000 0.964 122 R HN 1.009 nan 8.270 nan 0.000 0.428 123 G N 1.778 110.609 108.800 0.050 0.000 2.225 123 G HA2 -0.300 4.805 3.960 1.909 0.000 0.254 123 G HA3 -0.300 4.805 3.960 1.909 0.000 0.254 123 G C 0.081 175.003 174.900 0.037 0.000 0.988 123 G CA -0.008 45.116 45.100 0.040 0.000 0.625 123 G HN 0.625 nan 8.290 nan 0.000 0.527 124 E N 0.486 120.708 120.200 0.037 0.000 2.404 124 E HA 0.394 5.889 4.350 1.909 0.000 0.261 124 E C 0.482 177.088 176.600 0.010 0.000 1.074 124 E CA -0.207 56.208 56.400 0.025 0.000 0.917 124 E CB 0.424 30.137 29.700 0.020 0.000 0.965 124 E HN 0.356 nan 8.360 nan 0.000 0.433 125 R N 1.175 121.694 120.500 0.032 0.000 2.207 125 R HA 0.423 5.909 4.340 1.909 0.000 0.334 125 R C -0.727 175.604 176.300 0.053 0.000 1.013 125 R CA -0.348 55.785 56.100 0.057 0.000 0.858 125 R CB 1.329 31.692 30.300 0.105 0.000 1.094 125 R HN 0.374 nan 8.270 nan 0.000 0.457 126 A N 2.915 125.730 122.820 -0.008 0.000 2.337 126 A HA 0.631 6.096 4.320 1.909 0.000 0.329 126 A C -0.665 176.884 177.584 -0.059 0.000 1.146 126 A CA -0.670 51.332 52.037 -0.059 0.000 0.800 126 A CB 1.463 20.373 19.000 -0.150 0.000 1.220 126 A HN 0.454 nan 8.150 nan 0.000 0.472 127 V N 2.033 121.858 119.914 -0.148 0.000 2.540 127 V HA 0.476 5.741 4.120 1.909 0.000 0.302 127 V C -1.143 174.882 176.094 -0.115 0.000 1.035 127 V CA -0.289 61.887 62.300 -0.207 0.000 0.873 127 V CB 1.399 32.903 31.823 -0.532 0.000 0.992 127 V HN 0.786 nan 8.190 nan 0.000 0.428 128 F N 6.001 125.849 119.950 -0.170 0.000 2.427 128 F HA 0.641 6.303 4.527 1.892 0.000 0.348 128 F C -0.186 175.537 175.800 -0.129 0.000 1.125 128 F CA -0.613 57.309 58.000 -0.130 0.000 0.989 128 F CB 0.990 39.939 39.000 -0.085 0.000 1.165 128 F HN 0.360 nan 8.300 nan 0.000 0.442 129 I N 6.162 126.396 120.570 -0.560 0.000 2.352 129 I HA 0.418 5.734 4.170 1.909 0.000 0.290 129 I C 0.660 176.497 176.117 -0.466 0.000 1.036 129 I CA -0.132 60.921 61.300 -0.412 0.000 1.336 129 I CB 0.718 38.502 38.000 -0.359 0.000 1.407 129 I HN 0.925 nan 8.210 nan 0.000 0.497 130 G N 4.321 113.025 108.800 -0.160 0.000 2.742 130 G HA2 -0.150 4.955 3.960 1.909 0.000 0.257 130 G HA3 -0.150 4.955 3.960 1.909 0.000 0.257 130 G C 0.716 175.730 174.900 0.190 0.000 1.143 130 G CA -0.157 44.921 45.100 -0.038 0.000 1.064 130 G HN 0.956 nan 8.290 nan 0.000 0.529 131 G N 0.225 109.166 108.800 0.234 0.000 2.418 131 G HA2 0.442 5.548 3.960 1.909 0.000 0.217 131 G HA3 0.442 5.548 3.960 1.909 0.000 0.217 131 G C 1.772 176.739 174.900 0.112 0.000 1.158 131 G CA 1.801 47.042 45.100 0.235 0.000 0.771 131 G HN 2.454 nan 8.290 nan 0.000 0.545 132 G N -0.101 108.736 108.800 0.063 0.000 2.804 132 G HA2 -0.137 4.969 3.960 1.909 0.000 0.230 132 G HA3 -0.137 4.969 3.960 1.909 0.000 0.230 132 G C -0.966 173.925 174.900 -0.016 0.000 1.386 132 G CA 0.135 45.248 45.100 0.022 0.000 0.875 132 G HN 0.282 nan 8.290 nan 0.000 0.557 133 P HA 0.107 nan 4.420 nan 0.000 0.222 133 P C 0.815 178.051 177.300 -0.107 0.000 1.153 133 P CA 1.007 64.068 63.100 -0.065 0.000 0.798 133 P CB 0.253 31.915 31.700 -0.064 0.000 0.796 134 L N 2.319 123.462 121.223 -0.134 0.000 2.408 134 L HA 0.438 5.924 4.340 1.909 0.000 0.257 134 L C -2.485 174.287 176.870 -0.163 0.000 1.053 134 L CA -2.277 52.440 54.840 -0.206 0.000 0.922 134 L CB 1.371 43.212 42.059 -0.364 0.000 1.261 134 L HN -0.226 nan 8.230 nan 0.000 0.458 135 P HA 0.043 nan 4.420 nan 0.000 0.220 135 P C 1.123 178.321 177.300 -0.171 0.000 1.806 135 P CA -0.009 62.998 63.100 -0.154 0.000 0.976 135 P CB 0.430 32.053 31.700 -0.128 0.000 1.952 136 L N 0.823 121.981 121.223 -0.110 0.000 2.012 136 L HA -0.172 5.314 4.340 1.909 0.000 0.210 136 L C 2.014 178.871 176.870 -0.023 0.000 1.073 136 L CA 1.944 56.774 54.840 -0.017 0.000 0.748 136 L CB -0.761 41.369 42.059 0.118 0.000 0.891 136 L HN 0.140 nan 8.230 nan 0.000 0.431 137 T N -0.708 113.754 114.554 -0.154 0.000 2.708 137 T HA -0.137 5.358 4.350 1.909 0.000 0.266 137 T C 1.638 176.192 174.700 -0.243 0.000 1.037 137 T CA 1.245 63.204 62.100 -0.235 0.000 1.146 137 T CB -0.592 67.948 68.868 -0.546 0.000 0.865 137 T HN 0.609 nan 8.240 nan 0.000 0.435 138 G N 1.352 109.911 108.800 -0.402 0.000 2.476 138 G HA2 -0.195 4.910 3.960 1.909 0.000 0.218 138 G HA3 -0.195 4.910 3.960 1.909 0.000 0.218 138 G C 1.535 176.407 174.900 -0.048 0.000 1.164 138 G CA 0.758 45.734 45.100 -0.207 0.000 0.768 138 G HN 0.497 nan 8.290 nan 0.000 0.560 139 I N 0.347 120.898 120.570 -0.031 0.000 2.163 139 I HA -0.152 5.164 4.170 1.909 0.000 0.243 139 I C 2.684 178.919 176.117 0.195 0.000 1.085 139 I CA 0.825 62.161 61.300 0.061 0.000 1.347 139 I CB -0.175 37.822 38.000 -0.005 0.000 1.044 139 I HN 0.130 nan 8.210 nan 0.000 0.408 140 L N -0.159 121.182 121.223 0.196 0.000 2.156 140 L HA -0.161 5.325 4.340 1.909 0.000 0.208 140 L C 2.449 179.506 176.870 0.313 0.000 1.095 140 L CA 0.857 55.868 54.840 0.284 0.000 0.770 140 L CB -0.424 41.792 42.059 0.262 0.000 0.914 140 L HN 0.261 nan 8.230 nan 0.000 0.439 141 L N -0.962 120.401 121.223 0.234 0.000 2.083 141 L HA -0.229 5.256 4.340 1.909 0.000 0.209 141 L C 2.810 179.810 176.870 0.217 0.000 1.083 141 L CA 1.432 56.417 54.840 0.241 0.000 0.752 141 L CB -0.424 41.670 42.059 0.059 0.000 0.899 141 L HN 0.273 nan 8.230 nan 0.000 0.433 142 S N -1.110 114.690 115.700 0.167 0.000 2.336 142 S HA -0.223 5.393 4.470 1.909 0.000 0.216 142 S C 2.078 176.778 174.600 0.167 0.000 1.032 142 S CA 0.985 59.275 58.200 0.149 0.000 0.973 142 S CB -0.229 63.049 63.200 0.130 0.000 0.888 142 S HN 0.534 nan 8.310 nan 0.000 0.455 143 H N 0.142 119.283 119.070 0.118 0.000 2.421 143 H HA 0.094 5.795 4.556 1.908 0.000 0.298 143 H C 1.605 176.919 175.328 -0.023 0.000 1.087 143 H CA 1.914 58.010 56.048 0.080 0.000 1.330 143 H CB 0.023 29.909 29.762 0.208 0.000 1.388 143 H HN 0.279 nan 8.280 nan 0.000 0.526 144 V N -1.416 118.472 119.914 -0.044 0.000 2.806 144 V HA -0.049 5.217 4.120 1.909 0.000 0.239 144 V C 1.083 176.910 176.094 -0.445 0.000 1.113 144 V CA 0.756 62.863 62.300 -0.322 0.000 1.137 144 V CB -0.248 31.328 31.823 -0.411 0.000 0.865 144 V HN 0.312 nan 8.190 nan 0.000 0.482 145 Y N 0.989 121.328 120.300 0.065 0.000 2.457 145 Y HA 0.471 6.165 4.550 1.908 0.000 0.263 145 Y C 1.936 177.866 175.900 0.050 0.000 1.164 145 Y CA 0.278 58.427 58.100 0.081 0.000 1.274 145 Y CB -0.059 38.498 38.460 0.160 0.000 1.097 145 Y HN 0.327 nan 8.280 nan 0.000 0.523 146 G N 0.973 109.833 108.800 0.099 0.000 2.249 146 G HA2 -0.338 4.768 3.960 1.909 0.000 0.273 146 G HA3 -0.338 4.768 3.960 1.909 0.000 0.273 146 G C 0.199 175.147 174.900 0.080 0.000 1.036 146 G CA 0.221 45.361 45.100 0.066 0.000 0.824 146 G HN 0.283 nan 8.290 nan 0.000 0.504 147 M N -0.624 119.033 119.600 0.095 0.000 2.291 147 M HA 0.412 6.037 4.480 1.909 0.000 0.324 147 M C 1.028 177.350 176.300 0.036 0.000 1.148 147 M CA -0.271 55.056 55.300 0.045 0.000 1.104 147 M CB 0.848 33.439 32.600 -0.014 0.000 1.483 147 M HN 0.119 nan 8.290 nan 0.000 0.467 148 R N 1.140 121.653 120.500 0.022 0.000 2.229 148 R HA 0.568 6.054 4.340 1.909 0.000 0.328 148 R C -1.396 174.915 176.300 0.017 0.000 1.009 148 R CA -0.541 55.575 56.100 0.027 0.000 0.864 148 R CB 0.807 31.125 30.300 0.031 0.000 1.085 148 R HN 0.409 nan 8.270 nan 0.000 0.453 149 V N 3.151 123.076 119.914 0.018 0.000 2.604 149 V HA 0.311 5.577 4.120 1.909 0.000 0.305 149 V C -0.322 175.777 176.094 0.009 0.000 1.043 149 V CA -1.065 61.240 62.300 0.008 0.000 0.888 149 V CB 2.079 33.906 31.823 0.006 0.000 0.995 149 V HN 0.702 nan 8.190 nan 0.000 0.429 150 N N 2.468 121.168 118.700 0.000 0.000 2.417 150 N HA 0.539 6.424 4.740 1.909 0.000 0.274 150 N C -0.973 174.539 175.510 0.004 0.000 0.987 150 N CA -0.228 52.818 53.050 -0.006 0.000 0.912 150 N CB 2.387 40.862 38.487 -0.020 0.000 1.177 150 N HN 0.414 nan 8.380 nan 0.000 0.490 151 V N 2.510 122.436 119.914 0.020 0.000 2.427 151 V HA 0.365 5.631 4.120 1.909 0.000 0.286 151 V C 0.225 176.337 176.094 0.030 0.000 1.034 151 V CA -0.741 61.599 62.300 0.067 0.000 0.893 151 V CB 1.847 33.702 31.823 0.053 0.000 0.982 151 V HN 0.269 nan 8.190 nan 0.000 0.452 152 V N 4.047 123.975 119.914 0.024 0.000 2.394 152 V HA 0.588 5.854 4.120 1.909 0.000 0.282 152 V C -0.280 175.811 176.094 -0.004 0.000 1.031 152 V CA -0.451 61.837 62.300 -0.020 0.000 0.881 152 V CB 1.589 33.369 31.823 -0.073 0.000 0.982 152 V HN 0.958 nan 8.190 nan 0.000 0.451 153 E N 3.435 123.629 120.200 -0.009 0.000 2.260 153 E HA 0.411 5.906 4.350 1.909 0.000 0.266 153 E C 0.070 176.661 176.600 -0.014 0.000 0.887 153 E CA -0.498 55.899 56.400 -0.004 0.000 0.777 153 E CB 1.802 31.505 29.700 0.005 0.000 1.205 153 E HN 0.522 nan 8.360 nan 0.000 0.414 154 I N 2.253 122.813 120.570 -0.017 0.000 2.439 154 I HA 0.013 5.328 4.170 1.909 0.000 0.251 154 I C 0.210 176.321 176.117 -0.010 0.000 1.139 154 I CA 0.694 61.984 61.300 -0.016 0.000 1.438 154 I CB 0.394 38.383 38.000 -0.018 0.000 1.085 154 I HN 0.460 nan 8.210 nan 0.000 0.427 155 E N 1.231 121.426 120.200 -0.008 0.000 2.130 155 E HA 0.130 5.626 4.350 1.909 0.000 0.284 155 E C -1.721 174.874 176.600 -0.008 0.000 1.018 155 E CA -1.759 54.638 56.400 -0.006 0.000 0.817 155 E CB 1.345 31.043 29.700 -0.004 0.000 1.078 155 E HN 0.143 nan 8.360 nan 0.000 0.396 156 P HA -0.158 nan 4.420 nan 0.000 0.215 156 P C 0.609 177.902 177.300 -0.011 0.000 1.153 156 P CA 1.145 64.239 63.100 -0.009 0.000 0.853 156 P CB 0.394 32.089 31.700 -0.007 0.000 0.788 157 D N -1.031 119.363 120.400 -0.009 0.000 2.224 157 D HA -0.081 5.705 4.640 1.909 0.000 0.205 157 D C 1.911 178.202 176.300 -0.016 0.000 0.965 157 D CA 0.801 54.794 54.000 -0.012 0.000 0.852 157 D CB -0.348 40.446 40.800 -0.009 0.000 0.947 157 D HN 0.100 nan 8.370 nan 0.000 0.494 158 I N 1.602 122.164 120.570 -0.014 0.000 2.252 158 I HA -0.174 5.141 4.170 1.909 0.000 0.245 158 I C 2.584 178.688 176.117 -0.021 0.000 1.102 158 I CA 0.564 61.853 61.300 -0.017 0.000 1.385 158 I CB -1.317 36.676 38.000 -0.012 0.000 1.064 158 I HN -0.122 nan 8.210 nan 0.000 0.414 159 A N 0.626 123.436 122.820 -0.017 0.000 1.908 159 A HA -0.218 5.247 4.320 1.909 0.000 0.218 159 A C 2.257 179.827 177.584 -0.023 0.000 1.181 159 A CA 1.655 53.682 52.037 -0.018 0.000 0.627 159 A CB -0.653 18.338 19.000 -0.014 0.000 0.818 159 A HN 0.487 nan 8.150 nan 0.000 0.445 160 E N -0.465 119.722 120.200 -0.022 0.000 2.077 160 E HA -0.142 5.354 4.350 1.909 0.000 0.193 160 E C 2.010 178.590 176.600 -0.033 0.000 0.989 160 E CA 0.925 57.310 56.400 -0.024 0.000 0.800 160 E CB -0.245 29.443 29.700 -0.020 0.000 0.746 160 E HN 0.595 nan 8.360 nan 0.000 0.452 161 L N 1.127 122.328 121.223 -0.036 0.000 2.046 161 L HA -0.190 5.295 4.340 1.909 0.000 0.208 161 L C 2.736 179.570 176.870 -0.061 0.000 1.077 161 L CA 1.659 56.471 54.840 -0.047 0.000 0.747 161 L CB -0.445 41.586 42.059 -0.046 0.000 0.896 161 L HN 0.233 nan 8.230 nan 0.000 0.432 162 S N -0.400 115.266 115.700 -0.057 0.000 2.370 162 S HA -0.257 5.358 4.470 1.909 0.000 0.226 162 S C 1.989 176.548 174.600 -0.069 0.000 1.033 162 S CA 1.027 59.185 58.200 -0.069 0.000 1.011 162 S CB -0.487 62.680 63.200 -0.055 0.000 0.852 162 S HN 0.413 nan 8.310 nan 0.000 0.457 163 R N 1.494 121.963 120.500 -0.051 0.000 2.081 163 R HA 0.011 5.497 4.340 1.909 0.000 0.235 163 R C 2.602 178.869 176.300 -0.055 0.000 1.131 163 R CA 1.592 57.665 56.100 -0.046 0.000 0.960 163 R CB -0.304 29.977 30.300 -0.033 0.000 0.856 163 R HN 0.519 nan 8.270 nan 0.000 0.436 164 K N 0.257 120.623 120.400 -0.057 0.000 2.063 164 K HA -0.114 5.351 4.320 1.909 0.000 0.208 164 K C 2.108 178.655 176.600 -0.090 0.000 1.048 164 K CA 1.404 57.652 56.287 -0.064 0.000 0.928 164 K CB -0.189 32.277 32.500 -0.057 0.000 0.713 164 K HN 0.023 nan 8.250 nan 0.000 0.442 165 V N 1.919 121.768 119.914 -0.109 0.000 2.287 165 V HA -0.259 5.007 4.120 1.909 0.000 0.248 165 V C 2.241 178.231 176.094 -0.172 0.000 1.053 165 V CA 1.693 63.900 62.300 -0.155 0.000 1.027 165 V CB -0.394 31.326 31.823 -0.172 0.000 0.646 165 V HN 0.255 nan 8.190 nan 0.000 0.447 166 I N -0.152 120.339 120.570 -0.131 0.000 2.179 166 I HA -0.252 5.063 4.170 1.909 0.000 0.242 166 I C 2.536 178.601 176.117 -0.086 0.000 1.088 166 I CA 1.726 62.959 61.300 -0.113 0.000 1.357 166 I CB -0.372 37.587 38.000 -0.070 0.000 1.051 166 I HN 0.378 nan 8.210 nan 0.000 0.409 167 E N 0.589 120.749 120.200 -0.067 0.000 2.106 167 E HA -0.149 5.347 4.350 1.909 0.000 0.192 167 E C 2.321 178.889 176.600 -0.053 0.000 0.984 167 E CA 1.118 57.492 56.400 -0.044 0.000 0.806 167 E CB -0.384 29.295 29.700 -0.035 0.000 0.750 167 E HN 0.587 nan 8.360 nan 0.000 0.458 168 G N 1.124 109.872 108.800 -0.087 0.000 2.450 168 G HA2 -0.230 4.875 3.960 1.909 0.000 0.220 168 G HA3 -0.230 4.875 3.960 1.909 0.000 0.220 168 G C 1.490 176.314 174.900 -0.127 0.000 1.130 168 G CA 0.581 45.620 45.100 -0.101 0.000 0.760 168 G HN 0.107 nan 8.290 nan 0.000 0.557 169 L N -0.087 121.021 121.223 -0.191 0.000 2.446 169 L HA 0.285 5.770 4.340 1.909 0.000 0.219 169 L C 2.108 179.021 176.870 0.072 0.000 1.116 169 L CA 0.508 55.192 54.840 -0.261 0.000 0.844 169 L CB 0.064 41.713 42.059 -0.684 0.000 0.970 169 L HN 0.343 nan 8.230 nan 0.000 0.457 170 G N 0.336 109.165 108.800 0.050 0.000 2.143 170 G HA2 -0.246 4.859 3.960 1.909 0.000 0.248 170 G HA3 -0.246 4.859 3.960 1.909 0.000 0.248 170 G C 0.230 175.218 174.900 0.148 0.000 0.991 170 G CA 0.095 45.258 45.100 0.105 0.000 0.689 170 G HN 0.103 nan 8.290 nan 0.000 0.522 171 V N 0.592 120.591 119.914 0.142 0.000 2.555 171 V HA 0.363 5.628 4.120 1.909 0.000 0.286 171 V C 0.774 176.940 176.094 0.119 0.000 1.044 171 V CA -0.027 62.384 62.300 0.185 0.000 1.026 171 V CB 1.467 33.394 31.823 0.173 0.000 0.981 171 V HN 0.404 nan 8.190 nan 0.000 0.480 172 D N 2.948 123.426 120.400 0.131 0.000 2.304 172 D HA 0.504 6.290 4.640 1.909 0.000 0.247 172 D C 0.968 177.316 176.300 0.080 0.000 1.089 172 D CA 1.231 55.284 54.000 0.089 0.000 0.910 172 D CB 1.119 41.970 40.800 0.085 0.000 1.199 172 D HN 0.920 nan 8.370 nan 0.000 0.426 173 G N 1.453 110.286 108.800 0.055 0.000 2.160 173 G HA2 -0.174 4.932 3.960 1.909 0.000 0.251 173 G HA3 -0.174 4.932 3.960 1.909 0.000 0.251 173 G C -0.255 174.669 174.900 0.041 0.000 1.008 173 G CA 0.274 45.402 45.100 0.047 0.000 0.724 173 G HN 0.499 nan 8.290 nan 0.000 0.514 174 V N 1.066 121.001 119.914 0.035 0.000 2.443 174 V HA 0.546 5.811 4.120 1.909 0.000 0.293 174 V C 0.125 176.223 176.094 0.007 0.000 1.021 174 V CA -1.089 61.222 62.300 0.019 0.000 0.848 174 V CB 1.728 33.560 31.823 0.014 0.000 0.998 174 V HN 0.459 nan 8.190 nan 0.000 0.424 175 N N 3.238 121.941 118.700 0.005 0.000 2.319 175 N HA 0.630 6.515 4.740 1.909 0.000 0.305 175 N C -1.500 174.008 175.510 -0.005 0.000 1.103 175 N CA -0.375 52.675 53.050 -0.000 0.000 0.815 175 N CB 2.595 41.084 38.487 0.003 0.000 1.288 175 N HN 0.378 nan 8.380 nan 0.000 0.493 176 V N 3.885 123.793 119.914 -0.009 0.000 2.398 176 V HA 0.452 5.717 4.120 1.909 0.000 0.286 176 V C 0.190 176.278 176.094 -0.011 0.000 1.026 176 V CA -0.641 61.654 62.300 -0.009 0.000 0.868 176 V CB 1.126 32.940 31.823 -0.014 0.000 0.982 176 V HN 0.529 nan 8.190 nan 0.000 0.443 177 I N 3.582 124.144 120.570 -0.013 0.000 2.339 177 I HA 0.285 5.601 4.170 1.909 0.000 0.290 177 I C 0.477 176.582 176.117 -0.019 0.000 0.994 177 I CA -0.209 61.080 61.300 -0.018 0.000 1.191 177 I CB 1.698 39.682 38.000 -0.026 0.000 1.343 177 I HN 0.514 nan 8.210 nan 0.000 0.458 178 T N 5.350 119.894 114.554 -0.017 0.000 2.769 178 T HA 0.530 6.026 4.350 1.909 0.000 0.293 178 T C 0.431 175.118 174.700 -0.021 0.000 0.931 178 T CA -0.221 61.869 62.100 -0.017 0.000 1.139 178 T CB 0.664 69.524 68.868 -0.014 0.000 0.881 178 T HN 1.000 nan 8.240 nan 0.000 0.532 179 G N 3.186 111.972 108.800 -0.024 0.000 2.324 179 G HA2 0.405 5.511 3.960 1.909 0.000 0.293 179 G HA3 0.405 5.511 3.960 1.909 0.000 0.293 179 G C -1.554 173.327 174.900 -0.032 0.000 1.297 179 G CA -0.810 44.274 45.100 -0.027 0.000 0.853 179 G HN 0.670 nan 8.290 nan 0.000 0.535 180 D N -1.085 119.296 120.400 -0.031 0.000 2.478 180 D HA 0.308 6.093 4.640 1.909 0.000 0.269 180 D C 1.511 177.780 176.300 -0.050 0.000 1.232 180 D CA 0.144 54.123 54.000 -0.034 0.000 1.059 180 D CB 0.395 41.185 40.800 -0.016 0.000 1.104 180 D HN 0.541 nan 8.370 nan 0.000 0.566 181 E N -0.819 119.352 120.200 -0.050 0.000 2.338 181 E HA -0.157 5.339 4.350 1.909 0.000 0.197 181 E C 1.295 177.869 176.600 -0.044 0.000 1.007 181 E CA 0.907 57.269 56.400 -0.064 0.000 0.849 181 E CB -0.995 28.662 29.700 -0.072 0.000 0.774 181 E HN 0.455 nan 8.360 nan 0.000 0.506 182 T N 1.654 116.194 114.554 -0.023 0.000 2.929 182 T HA -0.071 5.424 4.350 1.909 0.000 0.271 182 T C 1.877 176.421 174.700 -0.260 0.000 1.085 182 T CA 1.349 63.401 62.100 -0.080 0.000 1.125 182 T CB -0.319 68.566 68.868 0.030 0.000 0.874 182 T HN 0.343 nan 8.240 nan 0.000 0.494 183 V N 1.536 121.356 119.914 -0.157 0.000 2.867 183 V HA -0.093 5.173 4.120 1.909 0.000 0.260 183 V C 2.168 178.163 176.094 -0.164 0.000 1.099 183 V CA 1.369 63.583 62.300 -0.143 0.000 1.122 183 V CB -1.454 30.316 31.823 -0.088 0.000 0.708 183 V HN 0.721 nan 8.190 nan 0.000 0.490 184 I N -0.878 119.578 120.570 -0.191 0.000 2.700 184 I HA -0.154 5.162 4.170 1.909 0.000 0.261 184 I C 2.125 178.179 176.117 -0.104 0.000 1.219 184 I CA 2.169 63.414 61.300 -0.091 0.000 1.463 184 I CB -0.860 37.112 38.000 -0.048 0.000 1.092 184 I HN 0.318 nan 8.210 nan 0.000 0.452 185 D N 2.421 122.528 120.400 -0.487 0.000 2.149 185 D HA -0.180 5.606 4.640 1.909 0.000 0.194 185 D C 2.091 178.328 176.300 -0.104 0.000 1.001 185 D CA 1.966 55.703 54.000 -0.438 0.000 0.849 185 D CB -0.333 40.139 40.800 -0.546 0.000 0.939 185 D HN 0.471 nan 8.370 nan 0.000 0.449 186 G N -0.857 107.895 108.800 -0.079 0.000 3.141 186 G HA2 0.253 5.358 3.960 1.909 0.000 0.218 186 G HA3 0.253 5.358 3.960 1.909 0.000 0.218 186 G C 0.378 175.295 174.900 0.029 0.000 1.170 186 G CA -0.251 44.839 45.100 -0.017 0.000 0.769 186 G HN 0.222 nan 8.290 nan 0.000 0.546 187 L N 0.000 121.276 121.223 0.087 0.000 2.330 187 L HA 0.541 6.027 4.340 1.909 0.000 0.271 187 L C -0.479 176.518 176.870 0.211 0.000 1.013 187 L CA -0.817 54.127 54.840 0.173 0.000 0.816 187 L CB 2.265 44.464 42.059 0.233 0.000 1.287 187 L HN 0.015 nan 8.230 nan 0.000 0.435 188 E N 2.063 122.365 120.200 0.170 0.000 2.171 188 E HA 0.613 6.108 4.350 1.909 0.000 0.271 188 E C -1.527 175.157 176.600 0.139 0.000 0.916 188 E CA -0.408 56.007 56.400 0.025 0.000 0.774 188 E CB 1.934 31.627 29.700 -0.012 0.000 1.128 188 E HN 0.348 nan 8.360 nan 0.000 0.403 189 F N -0.336 119.623 119.950 0.016 0.000 2.693 189 F HA 0.454 6.128 4.527 1.913 0.000 0.309 189 F C -0.159 175.654 175.800 0.022 0.000 1.129 189 F CA -0.945 57.061 58.000 0.011 0.000 0.948 189 F CB 1.012 40.015 39.000 0.005 0.000 1.315 189 F HN 0.178 nan 8.300 nan 0.000 0.447 190 D N 0.482 121.018 120.400 0.228 0.000 2.394 190 D HA 0.116 5.902 4.640 1.909 0.000 0.226 190 D C 0.084 176.507 176.300 0.204 0.000 0.990 190 D CA 1.354 55.441 54.000 0.144 0.000 0.902 190 D CB 1.462 42.316 40.800 0.089 0.000 1.038 190 D HN 0.387 nan 8.370 nan 0.000 0.499 191 V N 0.008 120.049 119.914 0.212 0.000 2.577 191 V HA 0.594 5.859 4.120 1.909 0.000 0.303 191 V C -1.109 175.041 176.094 0.093 0.000 1.042 191 V CA -1.130 61.246 62.300 0.128 0.000 0.872 191 V CB 2.405 34.196 31.823 -0.054 0.000 0.998 191 V HN -0.107 nan 8.190 nan 0.000 0.423 192 L N 5.987 127.263 121.223 0.089 0.000 2.313 192 L HA 0.789 6.274 4.340 1.909 0.000 0.283 192 L C -0.363 176.474 176.870 -0.055 0.000 1.013 192 L CA -0.564 54.234 54.840 -0.069 0.000 0.816 192 L CB 1.561 43.599 42.059 -0.035 0.000 1.236 192 L HN 0.861 nan 8.230 nan 0.000 0.419 193 M N 5.159 124.692 119.600 -0.112 0.000 2.436 193 M HA 0.567 6.192 4.480 1.909 0.000 0.331 193 M C -0.990 175.083 176.300 -0.378 0.000 1.135 193 M CA -0.929 54.296 55.300 -0.126 0.000 0.987 193 M CB 2.138 34.765 32.600 0.045 0.000 1.687 193 M HN 0.265 nan 8.290 nan 0.000 0.445 194 V N 2.199 121.928 119.914 -0.308 0.000 2.384 194 V HA 0.579 5.844 4.120 1.909 0.000 0.287 194 V C 0.334 176.187 176.094 -0.401 0.000 1.020 194 V CA -1.027 61.021 62.300 -0.419 0.000 0.850 194 V CB 1.198 32.822 31.823 -0.331 0.000 0.987 194 V HN 0.991 nan 8.190 nan 0.000 0.436 195 A N 3.757 126.232 122.820 -0.575 0.000 2.483 195 A HA 0.575 6.040 4.320 1.909 0.000 0.238 195 A C 1.634 179.136 177.584 -0.137 0.000 1.070 195 A CA 0.428 52.289 52.037 -0.294 0.000 0.770 195 A CB 0.364 19.262 19.000 -0.169 0.000 1.008 195 A HN 1.413 nan 8.150 nan 0.000 0.497 196 A N 1.280 124.046 122.820 -0.090 0.000 1.978 196 A HA -0.062 5.403 4.320 1.909 0.000 0.220 196 A C 1.604 179.075 177.584 -0.188 0.000 1.170 196 A CA 1.853 53.825 52.037 -0.108 0.000 0.636 196 A CB -0.396 18.522 19.000 -0.137 0.000 0.810 196 A HN 0.755 nan 8.150 nan 0.000 0.448 197 L N -0.744 120.386 121.223 -0.154 0.000 2.607 197 L HA 0.305 5.790 4.340 1.909 0.000 0.228 197 L C 1.297 178.162 176.870 -0.008 0.000 1.123 197 L CA 0.536 55.308 54.840 -0.114 0.000 0.890 197 L CB -0.204 41.804 42.059 -0.085 0.000 1.103 197 L HN 0.307 nan 8.230 nan 0.000 0.468 198 A N 0.359 123.145 122.820 -0.057 0.000 2.524 198 A HA 0.360 5.825 4.320 1.909 0.000 0.250 198 A C 0.173 177.739 177.584 -0.030 0.000 1.078 198 A CA 0.252 52.239 52.037 -0.083 0.000 0.761 198 A CB -0.101 18.781 19.000 -0.195 0.000 1.012 198 A HN 0.196 nan 8.150 nan 0.000 0.500 199 E N 2.044 122.237 120.200 -0.012 0.000 2.383 199 E HA 0.516 6.012 4.350 1.909 0.000 0.275 199 E C -2.819 173.776 176.600 -0.009 0.000 0.918 199 E CA -1.640 54.769 56.400 0.015 0.000 0.764 199 E CB 1.403 31.140 29.700 0.061 0.000 1.252 199 E HN 0.527 nan 8.360 nan 0.000 0.449 200 P HA 0.290 nan 4.420 nan 0.000 0.285 200 P C 0.477 177.782 177.300 0.008 0.000 1.259 200 P CA -0.520 62.587 63.100 0.011 0.000 0.794 200 P CB 1.055 32.762 31.700 0.012 0.000 0.940 201 K N 2.079 122.503 120.400 0.040 0.000 2.103 201 K HA -0.174 5.291 4.320 1.909 0.000 0.207 201 K C 1.862 178.547 176.600 0.143 0.000 1.048 201 K CA 1.371 57.707 56.287 0.082 0.000 0.930 201 K CB -0.225 32.379 32.500 0.173 0.000 0.716 201 K HN 0.481 nan 8.250 nan 0.000 0.444 202 R N 1.089 121.647 120.500 0.097 0.000 2.070 202 R HA -0.097 5.388 4.340 1.909 0.000 0.233 202 R C 2.503 178.858 176.300 0.092 0.000 1.137 202 R CA 1.505 57.664 56.100 0.098 0.000 0.945 202 R CB -0.121 30.209 30.300 0.051 0.000 0.845 202 R HN 0.093 nan 8.270 nan 0.000 0.430 203 R N 0.092 120.622 120.500 0.050 0.000 2.081 203 R HA -0.117 5.368 4.340 1.909 0.000 0.235 203 R C 2.080 178.397 176.300 0.029 0.000 1.131 203 R CA 1.795 57.918 56.100 0.039 0.000 0.960 203 R CB -0.253 30.059 30.300 0.021 0.000 0.856 203 R HN 0.161 nan 8.270 nan 0.000 0.436 204 V N 0.717 120.610 119.914 -0.035 0.000 2.255 204 V HA -0.265 5.001 4.120 1.909 0.000 0.247 204 V C 2.127 178.134 176.094 -0.144 0.000 1.051 204 V CA 1.985 64.198 62.300 -0.145 0.000 1.018 204 V CB -0.627 31.006 31.823 -0.317 0.000 0.641 204 V HN 0.240 nan 8.190 nan 0.000 0.445 205 F N 0.155 120.086 119.950 -0.033 0.000 2.234 205 F HA -0.067 5.601 4.527 1.902 0.000 0.299 205 F C 2.573 178.492 175.800 0.199 0.000 1.087 205 F CA 1.296 59.291 58.000 -0.007 0.000 1.340 205 F CB -0.498 38.408 39.000 -0.157 0.000 1.031 205 F HN -0.022 nan 8.300 nan 0.000 0.500 206 R N 0.117 120.793 120.500 0.293 0.000 2.081 206 R HA -0.158 5.327 4.340 1.909 0.000 0.235 206 R C 1.857 178.267 176.300 0.184 0.000 1.131 206 R CA 1.709 57.935 56.100 0.211 0.000 0.960 206 R CB -0.722 29.644 30.300 0.110 0.000 0.856 206 R HN 0.406 nan 8.270 nan 0.000 0.436 207 N N 0.396 119.187 118.700 0.151 0.000 2.142 207 N HA -0.104 5.781 4.740 1.909 0.000 0.186 207 N C 1.845 177.490 175.510 0.224 0.000 1.023 207 N CA 0.869 54.011 53.050 0.153 0.000 0.852 207 N CB -0.056 38.546 38.487 0.191 0.000 0.998 207 N HN 0.110 nan 8.380 nan 0.000 0.424 208 I N 0.579 121.311 120.570 0.271 0.000 2.208 208 I HA -0.335 4.980 4.170 1.909 0.000 0.245 208 I C 2.401 178.764 176.117 0.409 0.000 1.097 208 I CA 1.124 62.629 61.300 0.343 0.000 1.363 208 I CB -0.388 37.776 38.000 0.273 0.000 1.051 208 I HN 0.388 nan 8.210 nan 0.000 0.413 209 H N 1.629 120.916 119.070 0.362 0.000 2.387 209 H HA -0.160 5.541 4.556 1.908 0.000 0.299 209 H C 2.353 177.659 175.328 -0.035 0.000 1.099 209 H CA 1.677 57.793 56.048 0.114 0.000 1.315 209 H CB 0.152 29.906 29.762 -0.013 0.000 1.380 209 H HN 0.282 nan 8.280 nan 0.000 0.513 210 R N -0.779 119.675 120.500 -0.077 0.000 2.148 210 R HA -0.131 5.354 4.340 1.909 0.000 0.227 210 R C 1.305 177.374 176.300 -0.385 0.000 1.103 210 R CA 1.362 57.258 56.100 -0.341 0.000 0.983 210 R CB 0.061 29.985 30.300 -0.627 0.000 0.874 210 R HN 0.396 nan 8.270 nan 0.000 0.451 211 Y N -0.972 119.373 120.300 0.075 0.000 2.442 211 Y HA 0.130 5.825 4.550 1.908 0.000 0.250 211 Y C 0.883 176.834 175.900 0.084 0.000 1.113 211 Y CA -0.719 57.433 58.100 0.086 0.000 1.273 211 Y CB 0.332 38.876 38.460 0.140 0.000 1.138 211 Y HN -0.185 nan 8.280 nan 0.000 0.522 212 V N -1.253 118.779 119.914 0.196 0.000 3.234 212 V HA 0.622 5.888 4.120 1.909 0.000 0.317 212 V C -0.161 175.943 176.094 0.017 0.000 1.081 212 V CA -0.894 61.493 62.300 0.145 0.000 1.037 212 V CB 1.564 33.545 31.823 0.264 0.000 1.148 212 V HN 0.138 nan 8.190 nan 0.000 0.453 213 D N -0.727 119.677 120.400 0.006 0.000 2.650 213 D HA 0.338 6.124 4.640 1.909 0.000 0.255 213 D C 1.044 177.372 176.300 0.046 0.000 1.135 213 D CA 0.266 54.259 54.000 -0.012 0.000 1.099 213 D CB 0.705 41.486 40.800 -0.032 0.000 1.273 213 D HN 0.732 nan 8.370 nan 0.000 0.628 214 T N -3.119 111.452 114.554 0.027 0.000 3.035 214 T HA -0.037 5.458 4.350 1.909 0.000 0.268 214 T C 0.688 175.461 174.700 0.123 0.000 1.109 214 T CA 0.648 62.787 62.100 0.065 0.000 1.119 214 T CB -0.212 68.656 68.868 -0.000 0.000 0.900 214 T HN 0.427 nan 8.240 nan 0.000 0.503 215 E N 1.297 121.563 120.200 0.111 0.000 2.481 215 E HA 0.124 5.620 4.350 1.909 0.000 0.198 215 E C 0.056 176.832 176.600 0.294 0.000 1.027 215 E CA -0.011 56.475 56.400 0.142 0.000 0.900 215 E CB 0.005 29.729 29.700 0.041 0.000 0.993 215 E HN 0.433 nan 8.360 nan 0.000 0.482 216 T N 2.695 117.414 114.554 0.275 0.000 2.817 216 T HA 0.168 5.663 4.350 1.909 0.000 0.295 216 T C 0.367 175.231 174.700 0.273 0.000 0.958 216 T CA -0.146 62.108 62.100 0.257 0.000 1.157 216 T CB 0.332 69.331 68.868 0.218 0.000 0.898 216 T HN -0.068 nan 8.240 nan 0.000 0.536 217 R N 3.055 123.677 120.500 0.204 0.000 2.351 217 R HA 0.349 5.834 4.340 1.909 0.000 0.318 217 R C -0.251 176.037 176.300 -0.019 0.000 1.055 217 R CA 0.088 56.169 56.100 -0.031 0.000 0.968 217 R CB -0.123 30.244 30.300 0.112 0.000 0.974 217 R HN 0.589 nan 8.270 nan 0.000 0.439 218 I N 4.774 125.259 120.570 -0.141 0.000 2.382 218 I HA 0.325 5.640 4.170 1.909 0.000 0.286 218 I C -0.228 175.875 176.117 -0.024 0.000 1.002 218 I CA -0.387 60.912 61.300 -0.002 0.000 1.135 218 I CB 1.279 39.330 38.000 0.085 0.000 1.288 218 I HN 0.426 nan 8.210 nan 0.000 0.448 219 I N 7.294 127.874 120.570 0.017 0.000 2.339 219 I HA 0.318 5.634 4.170 1.909 0.000 0.290 219 I C -0.670 175.472 176.117 0.042 0.000 0.994 219 I CA -0.765 60.524 61.300 -0.017 0.000 1.191 219 I CB 0.967 38.969 38.000 0.004 0.000 1.343 219 I HN 0.492 nan 8.210 nan 0.000 0.458 220 Y N 4.672 124.951 120.300 -0.036 0.000 2.549 220 Y HA 0.793 6.481 4.550 1.898 0.000 0.339 220 Y C -0.713 175.153 175.900 -0.056 0.000 1.053 220 Y CA -1.376 56.708 58.100 -0.027 0.000 1.105 220 Y CB 1.012 39.543 38.460 0.118 0.000 1.258 220 Y HN 0.362 nan 8.280 nan 0.000 0.478 221 R N 1.356 121.912 120.500 0.092 0.000 2.532 221 R HA 0.682 6.168 4.340 1.909 0.000 0.295 221 R C -0.611 175.705 176.300 0.027 0.000 0.968 221 R CA -0.585 55.471 56.100 -0.073 0.000 0.916 221 R CB 1.991 32.208 30.300 -0.139 0.000 1.124 221 R HN 0.978 nan 8.270 nan 0.000 0.463 222 T N 0.729 115.208 114.554 -0.124 0.000 2.626 222 T HA 0.508 6.003 4.350 1.909 0.000 0.299 222 T C -1.889 172.592 174.700 -0.366 0.000 1.181 222 T CA -0.596 61.512 62.100 0.013 0.000 1.053 222 T CB 0.762 69.780 68.868 0.250 0.000 1.566 222 T HN 0.371 nan 8.240 nan 0.000 0.486 223 Y N 0.972 121.309 120.300 0.061 0.000 2.406 223 Y HA 0.615 6.090 4.550 1.541 0.000 0.340 223 Y C 0.567 176.456 175.900 -0.018 0.000 0.975 223 Y CA -0.656 57.447 58.100 0.005 0.000 1.056 223 Y CB 2.331 40.794 38.460 0.005 0.000 1.210 223 Y HN 0.812 nan 8.280 nan 0.000 0.448 224 T N -1.018 113.558 114.554 0.038 0.000 2.916 224 T HA 0.802 6.297 4.350 1.909 0.000 0.292 224 T C 0.524 175.004 174.700 -0.367 0.000 1.064 224 T CA -0.321 61.745 62.100 -0.057 0.000 1.011 224 T CB 1.618 70.562 68.868 0.127 0.000 1.152 224 T HN 1.315 nan 8.240 nan 0.000 0.510 225 G N 1.360 109.670 108.800 -0.817 0.000 2.594 225 G HA2 -0.311 4.795 3.960 1.909 0.000 0.297 225 G HA3 -0.311 4.795 3.960 1.909 0.000 0.297 225 G C 0.757 175.338 174.900 -0.531 0.000 1.273 225 G CA 0.720 45.086 45.100 -1.223 0.000 0.974 225 G HN 1.077 nan 8.290 nan 0.000 0.552 226 M N 0.518 119.858 119.600 -0.434 0.000 2.374 226 M HA 0.109 5.734 4.480 1.909 0.000 0.264 226 M C 2.433 178.624 176.300 -0.181 0.000 1.067 226 M CA 1.932 57.072 55.300 -0.267 0.000 1.103 226 M CB -0.424 32.023 32.600 -0.255 0.000 1.402 226 M HN 0.528 nan 8.290 nan 0.000 0.444 227 R N -0.731 119.685 120.500 -0.139 0.000 2.241 227 R HA 0.011 5.497 4.340 1.909 0.000 0.224 227 R C 1.904 178.202 176.300 -0.003 0.000 1.101 227 R CA 0.978 57.064 56.100 -0.023 0.000 0.995 227 R CB -0.541 29.796 30.300 0.062 0.000 0.870 227 R HN 0.459 nan 8.270 nan 0.000 0.463 228 A N 0.929 123.718 122.820 -0.053 0.000 2.216 228 A HA -0.098 5.368 4.320 1.909 0.000 0.214 228 A C 1.950 179.435 177.584 -0.164 0.000 1.160 228 A CA 0.613 52.611 52.037 -0.065 0.000 0.725 228 A CB -0.504 18.464 19.000 -0.054 0.000 0.784 228 A HN 0.341 nan 8.150 nan 0.000 0.472 229 I N -0.509 119.955 120.570 -0.177 0.000 2.335 229 I HA -0.256 5.059 4.170 1.909 0.000 0.251 229 I C 1.970 177.932 176.117 -0.259 0.000 1.129 229 I CA 1.290 62.472 61.300 -0.196 0.000 1.402 229 I CB 0.003 37.898 38.000 -0.175 0.000 1.069 229 I HN 0.380 nan 8.210 nan 0.000 0.424 230 L N -1.018 119.983 121.223 -0.371 0.000 2.156 230 L HA -0.063 5.422 4.340 1.909 0.000 0.208 230 L C 0.211 176.771 176.870 -0.518 0.000 1.095 230 L CA 0.742 55.213 54.840 -0.615 0.000 0.770 230 L CB -0.284 41.161 42.059 -1.023 0.000 0.914 230 L HN 0.251 nan 8.230 nan 0.000 0.439 231 Y N -1.218 118.639 120.300 -0.739 0.000 2.573 231 Y HA 0.499 6.239 4.550 1.984 0.000 0.328 231 Y C -0.700 174.945 175.900 -0.425 0.000 1.170 231 Y CA -1.442 56.288 58.100 -0.616 0.000 1.078 231 Y CB 1.003 38.897 38.460 -0.943 0.000 1.341 231 Y HN -0.159 nan 8.280 nan 0.000 0.459 232 A N 6.521 129.033 122.820 -0.513 0.000 2.545 232 A HA 0.382 5.848 4.320 1.909 0.000 0.253 232 A C -2.554 175.054 177.584 0.040 0.000 1.074 232 A CA -0.792 51.095 52.037 -0.251 0.000 0.760 232 A CB -0.781 18.028 19.000 -0.318 0.000 1.005 232 A HN 0.393 nan 8.150 nan 0.000 0.506 233 P HA 0.165 nan 4.420 nan 0.000 0.270 233 P C -0.261 177.138 177.300 0.166 0.000 1.223 233 P CA -0.321 62.904 63.100 0.209 0.000 0.785 233 P CB 0.379 32.158 31.700 0.132 0.000 0.923 234 V N 1.903 121.937 119.914 0.201 0.000 2.529 234 V HA 0.080 5.346 4.120 1.909 0.000 0.292 234 V C 1.150 177.265 176.094 0.036 0.000 1.028 234 V CA 0.373 62.732 62.300 0.097 0.000 1.074 234 V CB 0.007 31.853 31.823 0.038 0.000 0.958 234 V HN 0.744 nan 8.190 nan 0.000 0.481 235 S N 3.160 118.854 115.700 -0.009 0.000 2.681 235 S HA 0.238 5.854 4.470 1.909 0.000 0.270 235 S C 0.765 175.334 174.600 -0.051 0.000 1.209 235 S CA -0.562 57.629 58.200 -0.016 0.000 0.988 235 S CB 1.099 64.292 63.200 -0.012 0.000 1.006 235 S HN 0.652 nan 8.310 nan 0.000 0.558 236 D N 0.786 121.169 120.400 -0.027 0.000 2.117 236 D HA -0.065 5.720 4.640 1.909 0.000 0.197 236 D C 1.280 177.551 176.300 -0.050 0.000 0.987 236 D CA 1.339 55.321 54.000 -0.030 0.000 0.829 236 D CB -0.558 40.238 40.800 -0.008 0.000 0.961 236 D HN 0.600 nan 8.370 nan 0.000 0.460 237 D N 0.785 121.161 120.400 -0.040 0.000 2.178 237 D HA -0.119 5.667 4.640 1.909 0.000 0.201 237 D C 1.475 177.743 176.300 -0.054 0.000 0.980 237 D CA 0.798 54.776 54.000 -0.036 0.000 0.842 237 D CB -0.216 40.572 40.800 -0.020 0.000 0.948 237 D HN 0.201 nan 8.370 nan 0.000 0.472 238 D N 0.319 120.664 120.400 -0.092 0.000 2.144 238 D HA -0.083 5.702 4.640 1.909 0.000 0.199 238 D C 1.803 177.925 176.300 -0.298 0.000 0.984 238 D CA 0.613 54.532 54.000 -0.135 0.000 0.834 238 D CB -0.127 40.576 40.800 -0.162 0.000 0.955 238 D HN 0.444 nan 8.370 nan 0.000 0.465 239 I N -0.327 120.020 120.570 -0.371 0.000 3.874 239 I HA 0.169 5.484 4.170 1.909 0.000 0.331 239 I C 0.134 176.275 176.117 0.040 0.000 1.489 239 I CA -0.530 60.529 61.300 -0.401 0.000 1.187 239 I CB -0.328 37.312 38.000 -0.600 0.000 1.150 239 I HN -0.289 nan 8.210 nan 0.000 0.412 240 T N -0.911 113.653 114.554 0.017 0.000 2.908 240 T HA 0.365 5.860 4.350 1.909 0.000 0.301 240 T C 1.265 175.954 174.700 -0.017 0.000 1.019 240 T CA 0.507 62.612 62.100 0.008 0.000 1.152 240 T CB 0.936 69.779 68.868 -0.042 0.000 0.966 240 T HN 0.983 nan 8.240 nan 0.000 0.540 241 G N 2.003 110.758 108.800 -0.075 0.000 2.175 241 G HA2 -0.173 4.932 3.960 1.909 0.000 0.244 241 G HA3 -0.173 4.932 3.960 1.909 0.000 0.244 241 G C -0.145 174.629 174.900 -0.210 0.000 0.982 241 G CA -0.155 44.800 45.100 -0.242 0.000 0.641 241 G HN 0.755 nan 8.290 nan 0.000 0.527 242 F N 0.416 120.402 119.950 0.060 0.000 2.538 242 F HA 0.775 6.452 4.527 1.917 0.000 0.325 242 F C 0.726 176.573 175.800 0.078 0.000 1.066 242 F CA -1.060 57.004 58.000 0.106 0.000 0.946 242 F CB 1.557 40.594 39.000 0.061 0.000 1.199 242 F HN 0.223 nan 8.300 nan 0.000 0.473 243 R N 0.903 121.587 120.500 0.306 0.000 2.562 243 R HA 0.709 6.194 4.340 1.909 0.000 0.298 243 R C -1.185 175.244 176.300 0.215 0.000 0.961 243 R CA -1.054 55.174 56.100 0.214 0.000 0.881 243 R CB 1.478 31.885 30.300 0.178 0.000 1.159 243 R HN 0.603 nan 8.270 nan 0.000 0.450 244 R N 1.570 122.158 120.500 0.146 0.000 2.491 244 R HA 0.249 5.734 4.340 1.909 0.000 0.283 244 R C 0.309 176.685 176.300 0.126 0.000 1.072 244 R CA 0.470 56.636 56.100 0.110 0.000 1.048 244 R CB 1.209 31.547 30.300 0.063 0.000 0.983 244 R HN 0.897 nan 8.270 nan 0.000 0.450 245 A N 1.699 124.596 122.820 0.128 0.000 2.456 245 A HA 0.411 5.876 4.320 1.909 0.000 0.237 245 A C 0.422 178.058 177.584 0.088 0.000 1.217 245 A CA 0.419 52.558 52.037 0.170 0.000 0.962 245 A CB 0.846 20.074 19.000 0.380 0.000 1.079 245 A HN 0.778 nan 8.150 nan 0.000 0.536 246 G N -1.278 107.536 108.800 0.024 0.000 2.404 246 G HA2 0.496 5.601 3.960 1.909 0.000 0.298 246 G HA3 0.496 5.601 3.960 1.909 0.000 0.298 246 G C -1.820 173.040 174.900 -0.067 0.000 1.577 246 G CA -0.123 44.967 45.100 -0.015 0.000 0.847 246 G HN 0.649 nan 8.290 nan 0.000 0.598 247 V N 0.217 120.087 119.914 -0.075 0.000 2.808 247 V HA 0.656 5.922 4.120 1.909 0.000 0.308 247 V C -0.380 175.656 176.094 -0.098 0.000 1.099 247 V CA -0.822 61.416 62.300 -0.103 0.000 0.920 247 V CB 2.081 33.853 31.823 -0.084 0.000 1.014 247 V HN 0.820 nan 8.190 nan 0.000 0.425 248 V N 5.504 125.348 119.914 -0.118 0.000 2.334 248 V HA 0.443 5.708 4.120 1.909 0.000 0.281 248 V C -0.048 175.994 176.094 -0.087 0.000 1.016 248 V CA -0.414 61.826 62.300 -0.101 0.000 0.832 248 V CB 1.380 33.134 31.823 -0.115 0.000 0.999 248 V HN 0.628 nan 8.190 nan 0.000 0.439 249 L N 7.860 129.049 121.223 -0.056 0.000 2.371 249 L HA 0.461 5.946 4.340 1.909 0.000 0.272 249 L C -1.789 175.065 176.870 -0.027 0.000 1.124 249 L CA -1.412 53.417 54.840 -0.018 0.000 0.816 249 L CB 1.462 43.531 42.059 0.017 0.000 1.129 249 L HN 0.447 nan 8.230 nan 0.000 0.448 250 P HA 0.302 nan 4.420 nan 0.000 0.279 250 P C -1.196 176.084 177.300 -0.033 0.000 1.252 250 P CA -0.425 62.647 63.100 -0.047 0.000 0.811 250 P CB 1.733 33.392 31.700 -0.068 0.000 1.035 251 S N -0.990 114.678 115.700 -0.054 0.000 2.740 251 S HA 0.782 6.397 4.470 1.909 0.000 0.300 251 S C 0.595 175.134 174.600 -0.101 0.000 1.147 251 S CA -0.117 58.050 58.200 -0.056 0.000 0.871 251 S CB 0.924 64.105 63.200 -0.032 0.000 1.173 251 S HN 0.873 nan 8.310 nan 0.000 0.510 252 G N 1.565 110.307 108.800 -0.096 0.000 2.611 252 G HA2 -0.309 4.796 3.960 1.909 0.000 0.301 252 G HA3 -0.309 4.796 3.960 1.909 0.000 0.301 252 G C 0.231 174.951 174.900 -0.300 0.000 1.233 252 G CA 0.672 45.698 45.100 -0.123 0.000 0.993 252 G HN 0.794 nan 8.290 nan 0.000 0.553 253 K N -0.197 120.042 120.400 -0.269 0.000 2.353 253 K HA 0.392 5.858 4.320 1.909 0.000 0.195 253 K C 0.833 177.274 176.600 -0.265 0.000 1.031 253 K CA 0.159 56.192 56.287 -0.424 0.000 1.079 253 K CB 0.869 33.339 32.500 -0.050 0.000 0.857 253 K HN 0.317 nan 8.250 nan 0.000 0.535 254 V N 3.446 123.266 119.914 -0.156 0.000 2.584 254 V HA -0.121 5.145 4.120 1.909 0.000 0.303 254 V C 0.998 177.054 176.094 -0.064 0.000 1.035 254 V CA 0.485 62.746 62.300 -0.066 0.000 1.172 254 V CB 0.284 32.065 31.823 -0.070 0.000 0.896 254 V HN 0.320 nan 8.190 nan 0.000 0.486 255 N N 3.232 121.946 118.700 0.024 0.000 2.368 255 N HA 0.025 5.910 4.740 1.909 0.000 0.178 255 N C 0.576 176.000 175.510 -0.143 0.000 1.021 255 N CA 0.456 53.543 53.050 0.061 0.000 0.875 255 N CB -0.058 38.552 38.487 0.205 0.000 1.020 255 N HN 0.702 nan 8.380 nan 0.000 0.433 256 N N 0.078 118.619 118.700 -0.266 0.000 2.530 256 N HA 0.150 6.035 4.740 1.909 0.000 0.273 256 N C -0.608 174.728 175.510 -0.290 0.000 1.173 256 N CA 0.288 53.063 53.050 -0.458 0.000 0.967 256 N CB 0.922 39.164 38.487 -0.409 0.000 1.109 256 N HN -0.094 nan 8.380 nan 0.000 0.453 257 T N 1.419 115.800 114.554 -0.288 0.000 2.856 257 T HA 0.269 5.764 4.350 1.909 0.000 0.292 257 T C -0.180 174.382 174.700 -0.230 0.000 0.980 257 T CA -0.385 61.602 62.100 -0.187 0.000 1.091 257 T CB 0.659 69.458 68.868 -0.115 0.000 0.936 257 T HN 0.301 nan 8.240 nan 0.000 0.503 258 S N 2.123 117.693 115.700 -0.216 0.000 2.475 258 S HA 0.636 6.251 4.470 1.909 0.000 0.298 258 S C -0.440 173.969 174.600 -0.318 0.000 1.119 258 S CA -0.782 57.261 58.200 -0.260 0.000 1.085 258 S CB 1.296 64.374 63.200 -0.204 0.000 1.028 258 S HN 0.477 nan 8.310 nan 0.000 0.489 259 V N 3.576 123.183 119.914 -0.512 0.000 2.588 259 V HA 0.467 5.732 4.120 1.909 0.000 0.304 259 V C -0.690 175.143 176.094 -0.436 0.000 1.042 259 V CA -0.832 61.141 62.300 -0.545 0.000 0.877 259 V CB 1.630 32.906 31.823 -0.911 0.000 0.996 259 V HN 0.750 nan 8.190 nan 0.000 0.425 260 L N 7.212 128.290 121.223 -0.242 0.000 2.275 260 L HA 0.811 6.297 4.340 1.909 0.000 0.288 260 L C -0.203 176.574 176.870 -0.155 0.000 1.046 260 L CA 0.155 54.882 54.840 -0.190 0.000 0.805 260 L CB 1.455 43.431 42.059 -0.139 0.000 1.193 260 L HN 0.621 nan 8.230 nan 0.000 0.426 261 V N 1.491 121.298 119.914 -0.178 0.000 3.046 261 V HA 0.693 5.959 4.120 1.909 0.000 0.316 261 V C -0.842 175.069 176.094 -0.305 0.000 1.104 261 V CA -0.770 61.491 62.300 -0.064 0.000 1.006 261 V CB 1.849 33.747 31.823 0.124 0.000 1.058 261 V HN 0.621 nan 8.190 nan 0.000 0.440 262 F N 0.392 120.501 119.950 0.264 0.000 2.565 262 F HA 0.598 6.274 4.527 1.914 0.000 0.313 262 F C 0.160 176.122 175.800 0.269 0.000 1.091 262 F CA -0.797 57.352 58.000 0.248 0.000 0.915 262 F CB 2.204 41.287 39.000 0.137 0.000 1.208 262 F HN 0.661 nan 8.300 nan 0.000 0.453 263 K N 1.995 122.613 120.400 0.364 0.000 2.401 263 K HA 0.262 5.728 4.320 1.909 0.000 0.278 263 K C -0.773 175.853 176.600 0.043 0.000 1.018 263 K CA -0.279 56.010 56.287 0.003 0.000 0.981 263 K CB 0.436 32.838 32.500 -0.164 0.000 0.933 263 K HN 0.738 nan 8.250 nan 0.000 0.477 264 C N 5.958 125.256 119.300 -0.003 0.000 2.644 264 C HA 0.239 5.845 4.460 1.909 0.000 0.417 264 C C -1.497 173.485 174.990 -0.013 0.000 1.304 264 C CA -1.305 57.726 59.018 0.022 0.000 2.035 264 C CB -0.444 27.317 27.740 0.034 0.000 2.673 264 C HN 0.797 nan 8.230 nan 0.000 0.602 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.101 63.100 0.002 0.000 0.800 265 P CB 0.000 31.694 31.700 -0.010 0.000 0.726