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 3oag_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RD 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.898 174.900 -0.004 0.000 0.946 4 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 5 N N -0.673 118.025 118.700 -0.002 0.000 2.240 5 N HA 0.099 4.839 4.740 -0.000 0.000 0.240 5 N C 0.275 175.786 175.510 0.002 0.000 1.277 5 N CA 0.117 53.167 53.050 0.000 0.000 0.873 5 N CB 0.381 38.868 38.487 -0.001 0.000 1.222 5 N HN 0.256 nan 8.380 nan 0.000 0.507 6 T N -0.497 114.059 114.554 0.003 0.000 2.837 6 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 6 T C 0.210 174.918 174.700 0.012 0.000 0.984 6 T CA -0.507 61.596 62.100 0.005 0.000 1.049 6 T CB 1.477 70.347 68.868 0.003 0.000 0.947 6 T HN 0.219 nan 8.240 nan 0.000 0.472 7 T N -0.274 114.285 114.554 0.009 0.000 2.902 7 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 7 T C -0.221 174.481 174.700 0.002 0.000 1.009 7 T CA -0.914 61.193 62.100 0.011 0.000 1.051 7 T CB 1.572 70.441 68.868 0.002 0.000 0.999 7 T HN 0.692 nan 8.240 nan 0.000 0.474 8 S N 1.254 116.953 115.700 -0.001 0.000 2.614 8 S HA 0.662 5.132 4.470 -0.000 0.000 0.288 8 S C -0.477 174.093 174.600 -0.051 0.000 1.137 8 S CA -0.698 57.492 58.200 -0.017 0.000 0.992 8 S CB 0.958 64.154 63.200 -0.006 0.000 1.026 8 S HN 1.170 nan 8.310 nan 0.000 0.486 9 S N 3.018 118.684 115.700 -0.056 0.000 2.607 9 S HA 0.891 5.361 4.470 -0.000 0.000 0.303 9 S C -1.029 173.515 174.600 -0.093 0.000 1.086 9 S CA -0.629 57.518 58.200 -0.089 0.000 0.995 9 S CB 1.560 64.723 63.200 -0.061 0.000 1.084 9 S HN 0.657 nan 8.310 nan 0.000 0.507 10 V N 2.817 122.648 119.914 -0.137 0.000 2.569 10 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 10 V C -0.566 175.497 176.094 -0.051 0.000 1.044 10 V CA -0.854 61.384 62.300 -0.104 0.000 0.874 10 V CB 1.577 33.263 31.823 -0.228 0.000 1.002 10 V HN 0.864 nan 8.190 nan 0.000 0.424 11 I N 5.439 126.019 120.570 0.016 0.000 2.588 11 I HA 0.263 4.433 4.170 -0.000 0.000 0.283 11 I C 0.073 176.235 176.117 0.076 0.000 1.119 11 I CA 0.338 61.667 61.300 0.049 0.000 1.419 11 I CB 0.782 38.815 38.000 0.054 0.000 1.394 11 I HN 0.426 nan 8.210 nan 0.000 0.562 12 L N 5.360 126.632 121.223 0.082 0.000 2.331 12 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 12 L C 0.295 177.144 176.870 -0.035 0.000 1.022 12 L CA -0.614 54.270 54.840 0.073 0.000 0.812 12 L CB 1.831 43.985 42.059 0.158 0.000 1.257 12 L HN 0.508 nan 8.230 nan 0.000 0.435 13 T N 1.090 115.500 114.554 -0.239 0.000 2.799 13 T HA 0.191 4.540 4.350 -0.000 0.000 0.286 13 T C -0.160 174.179 174.700 -0.603 0.000 0.973 13 T CA -0.418 61.439 62.100 -0.404 0.000 1.035 13 T CB 0.878 69.422 68.868 -0.541 0.000 0.932 13 T HN 0.389 nan 8.240 nan 0.000 0.469 14 N N 2.466 120.899 118.700 -0.445 0.000 2.439 14 N HA 0.104 4.844 4.740 -0.000 0.000 0.249 14 N C -1.473 173.793 175.510 -0.408 0.000 1.003 14 N CA -0.562 52.080 53.050 -0.679 0.000 0.942 14 N CB 0.183 38.364 38.487 -0.509 0.000 1.115 14 N HN 0.625 nan 8.380 nan 0.000 0.505 15 Y N 5.615 125.628 120.300 -0.479 0.000 2.404 15 Y HA 0.277 4.827 4.550 -0.000 0.000 0.344 15 Y C 0.811 176.594 175.900 -0.195 0.000 0.970 15 Y CA -0.332 57.657 58.100 -0.184 0.000 1.180 15 Y CB 0.320 38.825 38.460 0.074 0.000 1.138 15 Y HN 0.634 nan 8.280 nan 0.000 0.510 16 M N 5.094 124.342 119.600 -0.587 0.000 2.503 16 M HA -0.379 4.101 4.480 -0.000 0.000 0.199 16 M C -0.067 176.060 176.300 -0.289 0.000 0.466 16 M CA 1.403 56.392 55.300 -0.517 0.000 0.510 16 M CB -1.153 30.977 32.600 -0.782 0.000 1.858 16 M HN 0.829 nan 8.290 nan 0.000 0.799 17 D N -1.782 118.453 120.400 -0.275 0.000 3.077 17 D HA -0.184 4.456 4.640 -0.000 0.000 0.217 17 D C 1.109 177.385 176.300 -0.039 0.000 1.162 17 D CA 2.037 55.955 54.000 -0.137 0.000 0.943 17 D CB -1.150 39.630 40.800 -0.032 0.000 1.122 17 D HN 0.853 nan 8.370 nan 0.000 0.413 18 T N -4.548 109.949 114.554 -0.095 0.000 2.954 18 T HA 0.215 4.565 4.350 -0.000 0.000 0.252 18 T C 0.600 175.361 174.700 0.103 0.000 0.983 18 T CA -0.163 61.969 62.100 0.053 0.000 0.941 18 T CB 0.755 69.668 68.868 0.074 0.000 1.141 18 T HN 0.091 nan 8.240 nan 0.000 0.500 19 Q N 0.423 120.230 119.800 0.012 0.000 2.290 19 Q HA 0.505 4.845 4.340 -0.000 0.000 0.269 19 Q C -1.993 173.877 176.000 -0.218 0.000 1.016 19 Q CA -0.678 55.199 55.803 0.123 0.000 0.754 19 Q CB 2.195 31.217 28.738 0.474 0.000 1.247 19 Q HN 0.467 nan 8.270 nan 0.000 0.451 20 Y N 2.404 122.599 120.300 -0.176 0.000 2.328 20 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 20 Y C -0.688 175.154 175.900 -0.095 0.000 0.960 20 Y CA -0.907 56.992 58.100 -0.335 0.000 1.134 20 Y CB 1.083 39.058 38.460 -0.808 0.000 1.166 20 Y HN 0.514 nan 8.280 nan 0.000 0.464 21 Y N 0.161 120.515 120.300 0.089 0.000 2.571 21 Y HA 0.964 5.514 4.550 -0.000 0.000 0.341 21 Y C -0.424 175.589 175.900 0.188 0.000 1.076 21 Y CA -1.590 56.563 58.100 0.088 0.000 1.029 21 Y CB 1.419 39.878 38.460 -0.000 0.000 1.308 21 Y HN 0.657 nan 8.280 nan 0.000 0.461 22 G N 0.357 109.440 108.800 0.472 0.000 2.949 22 G HA2 0.484 4.444 3.960 -0.000 0.000 0.285 22 G HA3 0.484 4.444 3.960 -0.000 0.000 0.285 22 G C -1.927 173.191 174.900 0.365 0.000 1.395 22 G CA -1.170 44.180 45.100 0.417 0.000 0.901 22 G HN 0.849 nan 8.290 nan 0.000 0.519 23 E N -0.522 119.852 120.200 0.289 0.000 2.227 23 E HA 0.506 4.856 4.350 -0.000 0.000 0.282 23 E C -0.168 176.567 176.600 0.225 0.000 1.015 23 E CA -0.625 55.905 56.400 0.217 0.000 0.823 23 E CB 0.979 30.773 29.700 0.156 0.000 1.081 23 E HN 0.511 nan 8.360 nan 0.000 0.396 24 I N 0.293 120.973 120.570 0.183 0.000 2.910 24 I HA 0.795 4.965 4.170 -0.000 0.000 0.310 24 I C -0.054 176.153 176.117 0.151 0.000 1.043 24 I CA -1.156 60.234 61.300 0.151 0.000 1.053 24 I CB 2.202 40.256 38.000 0.089 0.000 1.242 24 I HN 0.486 nan 8.210 nan 0.000 0.452 25 G N 4.024 112.891 108.800 0.112 0.000 2.470 25 G HA2 0.719 4.679 3.960 -0.000 0.000 0.320 25 G HA3 0.719 4.679 3.960 -0.000 0.000 0.320 25 G C -0.987 173.968 174.900 0.092 0.000 1.245 25 G CA -0.699 44.478 45.100 0.128 0.000 0.935 25 G HN 0.595 nan 8.290 nan 0.000 0.476 26 I N 1.952 122.620 120.570 0.163 0.000 2.436 26 I HA 0.702 4.872 4.170 -0.000 0.000 0.289 26 I C 0.678 176.957 176.117 0.271 0.000 1.010 26 I CA -0.341 60.988 61.300 0.048 0.000 1.098 26 I CB 1.596 39.411 38.000 -0.307 0.000 1.266 26 I HN 0.974 nan 8.210 nan 0.000 0.434 27 G N 4.259 113.194 108.800 0.224 0.000 2.566 27 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.599 27 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.599 27 G C -0.707 174.309 174.900 0.193 0.000 1.292 27 G CA -0.919 44.365 45.100 0.306 0.000 0.922 27 G HN 0.566 nan 8.290 nan 0.000 0.514 28 T N 3.278 117.936 114.554 0.174 0.000 2.906 28 T HA 0.656 5.006 4.350 -0.000 0.000 0.302 28 T C -2.305 172.450 174.700 0.092 0.000 1.002 28 T CA -0.483 61.687 62.100 0.116 0.000 0.988 28 T CB 2.430 71.360 68.868 0.102 0.000 0.972 28 T HN 0.670 nan 8.240 nan 0.000 0.447 29 P HA 0.291 nan 4.420 nan 0.000 0.272 29 P C -2.863 174.490 177.300 0.089 0.000 1.240 29 P CA -1.709 61.431 63.100 0.066 0.000 0.791 29 P CB -0.474 31.251 31.700 0.043 0.000 0.978 30 P HA 0.133 nan 4.420 nan 0.000 0.267 30 P C -0.496 176.863 177.300 0.099 0.000 1.209 30 P CA 0.524 63.688 63.100 0.106 0.000 0.763 30 P CB 0.093 31.841 31.700 0.079 0.000 0.816 31 Q N 1.539 121.442 119.800 0.171 0.000 2.331 31 Q HA 0.313 4.653 4.340 -0.000 0.000 0.257 31 Q C 0.364 176.402 176.000 0.064 0.000 0.957 31 Q CA -0.465 55.402 55.803 0.106 0.000 0.923 31 Q CB 0.762 29.659 28.738 0.265 0.000 1.212 31 Q HN 0.452 nan 8.270 nan 0.000 0.443 32 T N -0.375 114.091 114.554 -0.147 0.000 2.889 32 T HA 0.636 4.986 4.350 -0.000 0.000 0.291 32 T C -0.444 173.999 174.700 -0.429 0.000 0.995 32 T CA -0.380 61.656 62.100 -0.107 0.000 1.092 32 T CB 0.473 69.311 68.868 -0.049 0.000 0.954 32 T HN 0.300 nan 8.240 nan 0.000 0.506 33 F N 0.293 120.256 119.950 0.023 0.000 2.591 33 F HA 0.460 4.988 4.527 0.001 0.000 0.309 33 F C 0.312 176.121 175.800 0.014 0.000 1.098 33 F CA -1.285 56.720 58.000 0.008 0.000 0.937 33 F CB 2.398 41.381 39.000 -0.028 0.000 1.250 33 F HN 0.443 nan 8.300 nan 0.000 0.447 34 K N 2.889 123.393 120.400 0.173 0.000 2.258 34 K HA 0.649 4.969 4.320 -0.000 0.000 0.284 34 K C -0.914 175.758 176.600 0.121 0.000 1.051 34 K CA -0.652 55.719 56.287 0.141 0.000 0.923 34 K CB 1.561 34.066 32.500 0.008 0.000 1.046 34 K HN 0.470 nan 8.250 nan 0.000 0.474 35 V N -0.616 119.318 119.914 0.032 0.000 2.841 35 V HA 0.408 4.528 4.120 -0.000 0.000 0.310 35 V C -0.314 175.558 176.094 -0.370 0.000 1.090 35 V CA -1.199 60.984 62.300 -0.195 0.000 0.930 35 V CB 1.742 33.327 31.823 -0.396 0.000 1.014 35 V HN 0.385 nan 8.190 nan 0.000 0.425 36 V N 4.067 123.669 119.914 -0.519 0.000 2.530 36 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 36 V C -0.269 175.650 176.094 -0.291 0.000 1.048 36 V CA 0.179 62.248 62.300 -0.385 0.000 0.997 36 V CB 0.814 32.276 31.823 -0.601 0.000 0.987 36 V HN 0.725 nan 8.190 nan 0.000 0.477 37 F N 3.384 123.411 119.950 0.129 0.000 2.375 37 F HA 0.348 4.875 4.527 -0.001 0.000 0.362 37 F C 0.349 176.283 175.800 0.223 0.000 1.129 37 F CA -0.517 57.596 58.000 0.188 0.000 1.154 37 F CB 0.748 39.880 39.000 0.220 0.000 1.205 37 F HN 0.419 nan 8.300 nan 0.000 0.513 38 D N 2.125 122.642 120.400 0.196 0.000 2.460 38 D HA 0.110 4.750 4.640 -0.000 0.000 0.232 38 D C 1.070 177.411 176.300 0.069 0.000 1.079 38 D CA -0.381 53.674 54.000 0.092 0.000 0.864 38 D CB 1.101 41.939 40.800 0.063 0.000 1.048 38 D HN 0.540 nan 8.370 nan 0.000 0.523 39 T N -0.036 114.525 114.554 0.010 0.000 3.098 39 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 39 T C 1.575 176.315 174.700 0.068 0.000 1.145 39 T CA 0.465 62.592 62.100 0.046 0.000 1.092 39 T CB 0.060 68.934 68.868 0.010 0.000 0.908 39 T HN 0.315 nan 8.240 nan 0.000 0.526 40 G N 0.828 109.664 108.800 0.059 0.000 3.088 40 G HA2 0.409 4.369 3.960 -0.000 0.000 0.217 40 G HA3 0.409 4.369 3.960 -0.000 0.000 0.217 40 G C 0.326 175.293 174.900 0.111 0.000 1.159 40 G CA 0.099 45.248 45.100 0.082 0.000 0.760 40 G HN 0.760 nan 8.290 nan 0.000 0.550 41 S N -1.942 113.828 115.700 0.118 0.000 2.651 41 S HA 0.644 5.114 4.470 -0.000 0.000 0.279 41 S C 0.068 174.748 174.600 0.133 0.000 1.148 41 S CA -0.329 57.959 58.200 0.147 0.000 0.837 41 S CB 1.966 65.271 63.200 0.174 0.000 1.138 41 S HN -0.084 nan 8.310 nan 0.000 0.478 42 S N 0.238 116.023 115.700 0.142 0.000 2.666 42 S HA 0.344 4.814 4.470 -0.000 0.000 0.239 42 S C -0.249 174.383 174.600 0.054 0.000 1.031 42 S CA -0.378 57.881 58.200 0.097 0.000 1.015 42 S CB -0.281 62.986 63.200 0.112 0.000 0.981 42 S HN 0.714 nan 8.310 nan 0.000 0.547 43 N N 0.955 119.699 118.700 0.073 0.000 2.466 43 N HA 0.504 5.244 4.740 -0.000 0.000 0.294 43 N C -0.960 174.482 175.510 -0.112 0.000 1.129 43 N CA -0.460 52.528 53.050 -0.103 0.000 0.931 43 N CB 1.303 39.610 38.487 -0.300 0.000 1.193 43 N HN -0.119 nan 8.380 nan 0.000 0.500 44 V N 1.634 121.407 119.914 -0.235 0.000 2.432 44 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 44 V C -0.845 175.068 176.094 -0.301 0.000 1.043 44 V CA -0.337 61.854 62.300 -0.181 0.000 0.925 44 V CB -0.121 31.611 31.823 -0.151 0.000 0.985 44 V HN 0.592 nan 8.190 nan 0.000 0.466 45 W N 3.808 125.040 121.300 -0.113 0.000 2.883 45 W HA 0.747 5.405 4.660 -0.003 0.000 0.335 45 W C -0.612 175.782 176.519 -0.208 0.000 1.083 45 W CA -0.850 56.418 57.345 -0.129 0.000 1.233 45 W CB 2.153 31.540 29.460 -0.122 0.000 1.412 45 W HN 0.543 nan 8.180 nan 0.000 0.490 46 V N 0.459 120.372 119.914 -0.002 0.000 3.049 46 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 46 V C -2.835 173.218 176.094 -0.069 0.000 1.148 46 V CA -3.373 58.814 62.300 -0.189 0.000 0.990 46 V CB 1.854 33.261 31.823 -0.694 0.000 1.039 46 V HN 0.273 nan 8.190 nan 0.000 0.430 47 P HA 0.274 nan 4.420 nan 0.000 0.269 47 P C -0.370 176.998 177.300 0.114 0.000 1.215 47 P CA 0.312 63.436 63.100 0.039 0.000 0.780 47 P CB 0.822 32.574 31.700 0.086 0.000 0.898 48 S N 0.533 116.291 115.700 0.096 0.000 2.565 48 S HA 0.250 4.720 4.470 -0.000 0.000 0.290 48 S C 1.375 176.070 174.600 0.159 0.000 1.150 48 S CA -0.138 58.153 58.200 0.152 0.000 1.058 48 S CB 0.326 63.581 63.200 0.091 0.000 1.032 48 S HN 0.430 nan 8.310 nan 0.000 0.510 49 S N 3.256 119.047 115.700 0.151 0.000 2.500 49 S HA -0.038 4.432 4.470 -0.000 0.000 0.239 49 S C 1.022 175.682 174.600 0.100 0.000 0.989 49 S CA 0.829 59.084 58.200 0.092 0.000 0.951 49 S CB -0.393 62.822 63.200 0.026 0.000 0.759 49 S HN 0.717 nan 8.310 nan 0.000 0.523 50 K N 0.312 120.804 120.400 0.155 0.000 2.444 50 K HA 0.278 4.598 4.320 -0.000 0.000 0.193 50 K C 0.252 176.950 176.600 0.163 0.000 1.024 50 K CA -0.145 56.242 56.287 0.166 0.000 1.077 50 K CB -0.137 32.516 32.500 0.255 0.000 0.833 50 K HN 0.454 nan 8.250 nan 0.000 0.517 51 c N 1.757 120.443 118.600 0.143 0.000 2.464 51 c HA 0.286 4.856 4.570 -0.000 0.000 0.370 51 c C 0.814 175.003 174.090 0.164 0.000 1.267 51 c CA -0.707 55.714 56.329 0.153 0.000 1.781 51 c CB -0.882 41.689 42.510 0.102 0.000 2.431 51 c HN 0.483 nan 8.230 nan 0.000 0.556 52 S N 4.027 119.860 115.700 0.221 0.000 2.558 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.291 52 S C 1.534 176.168 174.600 0.057 0.000 1.306 52 S CA -0.016 58.246 58.200 0.104 0.000 1.056 52 S CB 0.415 63.625 63.200 0.017 0.000 0.836 52 S HN 0.908 nan 8.310 nan 0.000 0.504 53 R N 3.201 123.687 120.500 -0.022 0.000 2.316 53 R HA 0.060 4.400 4.340 -0.000 0.000 0.202 53 R C 1.284 177.516 176.300 -0.114 0.000 1.029 53 R CA 0.886 56.945 56.100 -0.067 0.000 1.018 53 R CB -0.420 29.832 30.300 -0.079 0.000 0.888 53 R HN 0.544 nan 8.270 nan 0.000 0.471 54 L N 0.327 121.447 121.223 -0.172 0.000 2.610 54 L HA 0.087 4.427 4.340 -0.000 0.000 0.232 54 L C -0.233 176.409 176.870 -0.380 0.000 1.149 54 L CA 0.514 55.193 54.840 -0.268 0.000 0.872 54 L CB -0.127 41.743 42.059 -0.316 0.000 0.992 54 L HN 0.115 nan 8.230 nan 0.000 0.447 55 Y N -1.003 119.271 120.300 -0.043 0.000 2.353 55 Y HA 0.172 4.723 4.550 0.001 0.000 0.340 55 Y C 1.824 177.688 175.900 -0.060 0.000 0.972 55 Y CA -0.757 57.321 58.100 -0.037 0.000 1.157 55 Y CB 0.680 39.121 38.460 -0.031 0.000 1.157 55 Y HN -0.049 nan 8.280 nan 0.000 0.495 56 T N 0.952 115.566 114.554 0.100 0.000 2.720 56 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 56 T C 2.133 176.850 174.700 0.029 0.000 1.037 56 T CA 1.682 63.798 62.100 0.027 0.000 1.144 56 T CB -0.192 68.719 68.868 0.071 0.000 0.864 56 T HN 0.766 nan 8.240 nan 0.000 0.444 57 A N 0.223 123.106 122.820 0.106 0.000 2.070 57 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 57 A C 2.502 180.177 177.584 0.151 0.000 1.159 57 A CA 1.232 53.356 52.037 0.145 0.000 0.656 57 A CB -1.103 17.992 19.000 0.158 0.000 0.800 57 A HN 0.652 nan 8.150 nan 0.000 0.453 58 c N -2.489 116.156 118.600 0.075 0.000 2.590 58 c HA 0.140 4.710 4.570 -0.000 0.000 0.272 58 c C 2.451 176.514 174.090 -0.044 0.000 1.338 58 c CA 0.508 56.875 56.329 0.064 0.000 1.746 58 c CB -0.631 41.930 42.510 0.085 0.000 2.020 58 c HN 0.477 nan 8.230 nan 0.000 0.531 59 V N -0.614 119.178 119.914 -0.204 0.000 3.041 59 V HA -0.035 4.085 4.120 -0.000 0.000 0.260 59 V C 1.090 176.809 176.094 -0.625 0.000 1.105 59 V CA 1.606 63.646 62.300 -0.434 0.000 1.125 59 V CB -0.408 31.068 31.823 -0.579 0.000 0.730 59 V HN 0.730 nan 8.190 nan 0.000 0.479 60 Y N -1.231 118.949 120.300 -0.199 0.000 2.612 60 Y HA 0.410 4.960 4.550 -0.000 0.000 0.250 60 Y C 0.718 176.396 175.900 -0.370 0.000 1.175 60 Y CA -0.604 57.320 58.100 -0.293 0.000 1.205 60 Y CB 0.339 38.589 38.460 -0.349 0.000 1.201 60 Y HN 0.376 nan 8.280 nan 0.000 0.532 61 H N -0.590 118.507 119.070 0.046 0.000 2.710 61 H HA 0.342 4.898 4.556 0.000 0.000 0.361 61 H C -0.326 175.025 175.328 0.039 0.000 1.175 61 H CA -1.453 54.610 56.048 0.025 0.000 1.206 61 H CB 1.000 30.769 29.762 0.011 0.000 1.750 61 H HN -0.243 nan 8.280 nan 0.000 0.553 62 K N 1.974 122.495 120.400 0.201 0.000 2.401 62 K HA 0.167 4.487 4.320 -0.000 0.000 0.278 62 K C -0.586 176.203 176.600 0.314 0.000 1.018 62 K CA 0.081 56.434 56.287 0.110 0.000 0.981 62 K CB 0.352 32.760 32.500 -0.154 0.000 0.933 62 K HN 0.415 nan 8.250 nan 0.000 0.477 63 L N 3.321 124.695 121.223 0.252 0.000 2.322 63 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 63 L C 0.084 177.211 176.870 0.429 0.000 1.014 63 L CA -1.157 53.873 54.840 0.317 0.000 0.815 63 L CB 0.816 42.971 42.059 0.161 0.000 1.247 63 L HN 0.393 nan 8.230 nan 0.000 0.421 64 F N 2.934 123.105 119.950 0.367 0.000 2.495 64 F HA 0.177 4.705 4.527 0.001 0.000 0.365 64 F C 0.221 176.126 175.800 0.175 0.000 1.090 64 F CA -0.079 58.133 58.000 0.352 0.000 1.235 64 F CB 0.541 39.639 39.000 0.164 0.000 1.119 64 F HN 0.390 nan 8.300 nan 0.000 0.562 65 D N 5.112 125.074 120.400 -0.729 0.000 2.441 65 D HA 0.356 4.996 4.640 -0.000 0.000 0.231 65 D C 0.618 176.335 176.300 -0.971 0.000 1.073 65 D CA 0.015 53.641 54.000 -0.623 0.000 0.850 65 D CB 1.782 42.408 40.800 -0.291 0.000 1.062 65 D HN 0.726 nan 8.370 nan 0.000 0.524 66 A N 2.615 124.941 122.820 -0.824 0.000 1.933 66 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 66 A C 1.908 179.203 177.584 -0.483 0.000 1.175 66 A CA 1.762 53.320 52.037 -0.798 0.000 0.628 66 A CB -0.334 17.946 19.000 -1.199 0.000 0.814 66 A HN 0.554 nan 8.150 nan 0.000 0.444 67 S N -0.834 114.673 115.700 -0.321 0.000 2.603 67 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 67 S C 0.438 174.965 174.600 -0.121 0.000 0.972 67 S CA 0.949 59.052 58.200 -0.161 0.000 0.935 67 S CB -0.199 62.936 63.200 -0.108 0.000 0.769 67 S HN 0.490 nan 8.310 nan 0.000 0.536 68 D N 0.893 121.192 120.400 -0.167 0.000 2.433 68 D HA 0.226 4.866 4.640 -0.000 0.000 0.211 68 D C -0.141 176.133 176.300 -0.044 0.000 1.114 68 D CA 0.119 54.059 54.000 -0.100 0.000 0.837 68 D CB 0.924 41.655 40.800 -0.115 0.000 0.984 68 D HN 0.395 nan 8.370 nan 0.000 0.505 69 S N 0.091 115.777 115.700 -0.023 0.000 2.454 69 S HA 0.271 4.741 4.470 -0.000 0.000 0.306 69 S C 1.183 175.877 174.600 0.156 0.000 1.100 69 S CA -0.513 57.751 58.200 0.107 0.000 1.087 69 S CB 1.330 64.674 63.200 0.241 0.000 1.019 69 S HN 0.033 nan 8.310 nan 0.000 0.480 70 S N 2.842 118.626 115.700 0.139 0.000 2.501 70 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 70 S C 1.316 176.007 174.600 0.152 0.000 0.997 70 S CA 0.615 58.891 58.200 0.128 0.000 0.919 70 S CB -0.246 63.005 63.200 0.086 0.000 0.778 70 S HN 0.784 nan 8.310 nan 0.000 0.523 71 S N -0.227 115.584 115.700 0.185 0.000 2.540 71 S HA 0.241 4.711 4.470 -0.000 0.000 0.218 71 S C 0.145 174.875 174.600 0.217 0.000 0.977 71 S CA -0.778 57.522 58.200 0.167 0.000 0.918 71 S CB -0.840 62.444 63.200 0.141 0.000 0.806 71 S HN 0.605 nan 8.310 nan 0.000 0.496 72 Y N 3.663 124.065 120.300 0.169 0.000 2.526 72 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 72 Y C -0.303 175.686 175.900 0.149 0.000 1.156 72 Y CA -0.190 58.035 58.100 0.209 0.000 1.419 72 Y CB 0.471 39.103 38.460 0.286 0.000 1.250 72 Y HN -0.090 nan 8.280 nan 0.000 0.540 73 K N 6.888 126.984 120.400 -0.508 0.000 2.425 73 K HA 0.107 4.427 4.320 -0.000 0.000 0.259 73 K C -0.567 175.543 176.600 -0.816 0.000 0.978 73 K CA -0.659 55.316 56.287 -0.520 0.000 0.883 73 K CB 0.799 33.169 32.500 -0.215 0.000 1.110 73 K HN 0.854 nan 8.250 nan 0.000 0.436 74 H N 3.335 121.880 119.070 -0.875 0.000 2.972 74 H HA -0.027 4.529 4.556 0.001 0.000 0.343 74 H C -0.233 174.970 175.328 -0.209 0.000 1.054 74 H CA 1.352 57.141 56.048 -0.432 0.000 1.412 74 H CB 0.843 30.553 29.762 -0.086 0.000 1.385 74 H HN 0.698 nan 8.280 nan 0.000 0.600 75 N N 2.109 120.365 118.700 -0.740 0.000 3.013 75 N HA 0.004 4.744 4.740 -0.000 0.000 0.250 75 N C 1.124 176.264 175.510 -0.618 0.000 0.997 75 N CA 0.904 53.648 53.050 -0.511 0.000 1.052 75 N CB 0.385 38.704 38.487 -0.281 0.000 1.663 75 N HN 0.839 nan 8.380 nan 0.000 0.641 76 G N 0.655 109.186 108.800 -0.448 0.000 2.199 76 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 76 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 76 G C -0.037 174.830 174.900 -0.055 0.000 0.982 76 G CA 0.717 45.669 45.100 -0.247 0.000 0.632 76 G HN 0.445 nan 8.290 nan 0.000 0.529 77 T N 2.319 116.841 114.554 -0.054 0.000 2.778 77 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 77 T C 0.560 175.284 174.700 0.039 0.000 0.983 77 T CA 0.535 62.625 62.100 -0.016 0.000 1.193 77 T CB 0.482 69.323 68.868 -0.044 0.000 0.938 77 T HN 0.464 nan 8.240 nan 0.000 0.523 78 E N 2.889 123.122 120.200 0.056 0.000 2.366 78 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 78 E C 0.130 176.772 176.600 0.070 0.000 1.015 78 E CA -0.162 56.294 56.400 0.093 0.000 0.906 78 E CB 0.378 30.123 29.700 0.076 0.000 0.979 78 E HN 0.528 nan 8.360 nan 0.000 0.443 79 L N -0.082 121.196 121.223 0.091 0.000 2.409 79 L HA 0.744 5.084 4.340 -0.000 0.000 0.262 79 L C -0.811 176.185 176.870 0.211 0.000 0.992 79 L CA -0.764 54.138 54.840 0.103 0.000 0.817 79 L CB 2.531 44.600 42.059 0.017 0.000 1.350 79 L HN 0.209 nan 8.230 nan 0.000 0.411 80 T N 3.698 118.383 114.554 0.217 0.000 2.921 80 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 80 T C -1.046 173.770 174.700 0.193 0.000 1.013 80 T CA -0.425 61.782 62.100 0.178 0.000 0.990 80 T CB 1.858 70.783 68.868 0.096 0.000 1.023 80 T HN 0.607 nan 8.240 nan 0.000 0.447 81 L N 3.701 124.974 121.223 0.082 0.000 2.296 81 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 81 L C -0.325 176.562 176.870 0.029 0.000 1.023 81 L CA -0.830 54.033 54.840 0.038 0.000 0.812 81 L CB 1.090 43.040 42.059 -0.182 0.000 1.223 81 L HN 0.606 nan 8.230 nan 0.000 0.421 82 R N 4.969 125.519 120.500 0.082 0.000 2.205 82 R HA 0.236 4.576 4.340 -0.000 0.000 0.342 82 R C -1.188 175.202 176.300 0.149 0.000 1.058 82 R CA -0.173 55.981 56.100 0.091 0.000 0.904 82 R CB 0.683 31.023 30.300 0.067 0.000 1.089 82 R HN 0.477 nan 8.270 nan 0.000 0.471 83 Y N 0.476 120.784 120.300 0.014 0.000 2.488 83 Y HA 0.028 4.578 4.550 -0.001 0.000 0.325 83 Y C 1.590 177.508 175.900 0.030 0.000 1.204 83 Y CA -0.122 57.999 58.100 0.035 0.000 1.229 83 Y CB 1.543 40.059 38.460 0.092 0.000 1.274 83 Y HN 0.641 nan 8.280 nan 0.000 0.493 84 S N -1.235 114.159 115.700 -0.511 0.000 2.423 84 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 84 S C 1.372 175.911 174.600 -0.102 0.000 1.014 84 S CA 1.497 59.521 58.200 -0.294 0.000 0.965 84 S CB -0.858 62.110 63.200 -0.386 0.000 0.785 84 S HN 0.837 nan 8.310 nan 0.000 0.495 85 T N -2.157 112.406 114.554 0.015 0.000 3.107 85 T HA 0.569 4.919 4.350 -0.000 0.000 0.249 85 T C 0.905 175.692 174.700 0.146 0.000 1.096 85 T CA 0.246 62.415 62.100 0.116 0.000 1.012 85 T CB 0.015 69.002 68.868 0.199 0.000 0.977 85 T HN 0.994 nan 8.240 nan 0.000 0.527 86 G N -0.140 108.753 108.800 0.155 0.000 2.362 86 G HA2 0.323 4.283 3.960 -0.000 0.000 0.288 86 G HA3 0.323 4.283 3.960 -0.000 0.000 0.288 86 G C -1.188 173.786 174.900 0.124 0.000 1.305 86 G CA -0.683 44.489 45.100 0.121 0.000 0.910 86 G HN 0.183 nan 8.290 nan 0.000 0.518 87 T N 0.033 114.619 114.554 0.053 0.000 2.875 87 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 87 T C 0.001 174.643 174.700 -0.097 0.000 0.995 87 T CA -0.222 61.882 62.100 0.006 0.000 1.060 87 T CB 1.469 70.338 68.868 0.003 0.000 0.967 87 T HN 0.745 nan 8.240 nan 0.000 0.476 88 V N 4.392 124.202 119.914 -0.174 0.000 2.370 88 V HA 0.619 4.739 4.120 -0.000 0.000 0.283 88 V C 0.133 176.078 176.094 -0.248 0.000 1.023 88 V CA -0.568 61.506 62.300 -0.377 0.000 0.857 88 V CB 1.138 32.562 31.823 -0.665 0.000 0.985 88 V HN 1.060 nan 8.190 nan 0.000 0.443 89 S N 3.238 118.833 115.700 -0.176 0.000 2.595 89 S HA 1.024 5.494 4.470 -0.000 0.000 0.281 89 S C -0.227 174.408 174.600 0.058 0.000 1.117 89 S CA -0.065 58.134 58.200 -0.001 0.000 0.873 89 S CB 2.541 65.750 63.200 0.014 0.000 1.108 89 S HN 1.242 nan 8.310 nan 0.000 0.477 90 G N 0.233 109.131 108.800 0.164 0.000 2.450 90 G HA2 0.620 4.580 3.960 -0.000 0.000 0.273 90 G HA3 0.620 4.580 3.960 -0.000 0.000 0.273 90 G C -1.740 173.268 174.900 0.180 0.000 1.221 90 G CA -0.341 44.839 45.100 0.133 0.000 0.900 90 G HN 1.464 nan 8.290 nan 0.000 0.483 91 F N -1.209 118.735 119.950 -0.010 0.000 2.626 91 F HA 0.812 5.338 4.527 -0.001 0.000 0.311 91 F C -0.798 174.884 175.800 -0.197 0.000 1.088 91 F CA -1.547 56.402 58.000 -0.086 0.000 0.949 91 F CB 1.289 40.252 39.000 -0.062 0.000 1.322 91 F HN 0.440 nan 8.300 nan 0.000 0.461 92 L N 2.514 123.695 121.223 -0.070 0.000 2.380 92 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 92 L C -0.184 176.528 176.870 -0.263 0.000 1.138 92 L CA -0.024 54.653 54.840 -0.271 0.000 0.832 92 L CB 1.362 43.288 42.059 -0.222 0.000 1.124 92 L HN 0.828 nan 8.230 nan 0.000 0.454 93 S N 2.084 117.442 115.700 -0.570 0.000 2.595 93 S HA 0.443 4.913 4.470 -0.000 0.000 0.281 93 S C -1.094 173.108 174.600 -0.664 0.000 1.117 93 S CA -0.687 57.198 58.200 -0.526 0.000 0.873 93 S CB 2.462 65.406 63.200 -0.425 0.000 1.108 93 S HN 0.572 nan 8.310 nan 0.000 0.477 94 Q N 1.062 120.647 119.800 -0.357 0.000 2.342 94 Q HA 0.599 4.939 4.340 -0.000 0.000 0.267 94 Q C -1.811 174.258 176.000 0.115 0.000 1.038 94 Q CA -0.449 55.278 55.803 -0.127 0.000 0.832 94 Q CB 1.476 30.140 28.738 -0.124 0.000 1.323 94 Q HN 0.695 nan 8.270 nan 0.000 0.448 95 D N 2.215 122.791 120.400 0.294 0.000 2.713 95 D HA 0.349 4.989 4.640 -0.000 0.000 0.306 95 D C -1.233 175.156 176.300 0.149 0.000 1.299 95 D CA -0.508 53.660 54.000 0.280 0.000 0.823 95 D CB 1.463 42.520 40.800 0.429 0.000 1.353 95 D HN 0.609 nan 8.370 nan 0.000 0.447 96 I N 1.904 122.543 120.570 0.115 0.000 2.352 96 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 96 I C -0.022 176.102 176.117 0.013 0.000 1.036 96 I CA -0.152 61.184 61.300 0.060 0.000 1.336 96 I CB 0.608 38.651 38.000 0.071 0.000 1.407 96 I HN 0.150 nan 8.210 nan 0.000 0.497 97 I N 6.274 126.830 120.570 -0.024 0.000 2.339 97 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 97 I C 0.145 176.257 176.117 -0.008 0.000 0.994 97 I CA -0.486 60.778 61.300 -0.061 0.000 1.191 97 I CB 1.691 39.610 38.000 -0.134 0.000 1.343 97 I HN 0.512 nan 8.210 nan 0.000 0.458 98 T N 3.525 118.088 114.554 0.014 0.000 2.767 98 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 98 T C -0.415 174.318 174.700 0.056 0.000 0.973 98 T CA -0.710 61.411 62.100 0.035 0.000 0.996 98 T CB 1.465 70.359 68.868 0.044 0.000 0.927 98 T HN 0.208 nan 8.240 nan 0.000 0.456 99 V N 3.698 123.647 119.914 0.058 0.000 2.409 99 V HA 0.689 4.809 4.120 -0.000 0.000 0.290 99 V C 1.227 177.345 176.094 0.039 0.000 1.017 99 V CA 0.156 62.506 62.300 0.083 0.000 0.841 99 V CB 0.433 32.318 31.823 0.103 0.000 1.003 99 V HN 1.413 nan 8.190 nan 0.000 0.426 100 G N 4.989 113.811 108.800 0.036 0.000 2.629 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.313 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.313 100 G C 0.986 175.897 174.900 0.018 0.000 1.217 100 G CA 0.548 45.656 45.100 0.012 0.000 0.994 100 G HN 1.579 nan 8.290 nan 0.000 0.549 101 G N -0.151 108.654 108.800 0.009 0.000 3.233 101 G HA2 0.505 4.465 3.960 -0.000 0.000 0.227 101 G HA3 0.505 4.465 3.960 -0.000 0.000 0.227 101 G C 0.362 175.269 174.900 0.012 0.000 1.175 101 G CA 0.341 45.447 45.100 0.011 0.000 0.781 101 G HN 0.664 nan 8.290 nan 0.000 0.542 102 I N 1.013 121.592 120.570 0.015 0.000 2.433 102 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 102 I C -0.522 175.604 176.117 0.015 0.000 1.001 102 I CA -0.469 60.838 61.300 0.012 0.000 1.119 102 I CB 2.395 40.402 38.000 0.011 0.000 1.289 102 I HN -0.185 nan 8.210 nan 0.000 0.438 103 T N 5.792 120.352 114.554 0.010 0.000 2.771 103 T HA 0.507 4.857 4.350 -0.000 0.000 0.281 103 T C -0.745 173.957 174.700 0.004 0.000 0.982 103 T CA -0.502 61.605 62.100 0.012 0.000 0.978 103 T CB 1.873 70.751 68.868 0.017 0.000 0.930 103 T HN 0.313 nan 8.240 nan 0.000 0.447 104 V N 3.537 123.453 119.914 0.002 0.000 2.733 104 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 104 V C -0.260 175.835 176.094 0.002 0.000 1.084 104 V CA -0.531 61.766 62.300 -0.005 0.000 0.905 104 V CB 2.314 34.129 31.823 -0.015 0.000 1.010 104 V HN 0.946 nan 8.190 nan 0.000 0.424 105 T N 5.848 120.405 114.554 0.005 0.000 2.870 105 T HA 0.470 4.820 4.350 -0.000 0.000 0.300 105 T C -0.486 174.222 174.700 0.012 0.000 0.989 105 T CA 0.331 62.441 62.100 0.017 0.000 1.139 105 T CB 0.850 69.725 68.868 0.012 0.000 0.920 105 T HN 0.812 nan 8.240 nan 0.000 0.537 106 Q N 2.762 122.584 119.800 0.038 0.000 2.340 106 Q HA 0.443 4.783 4.340 -0.000 0.000 0.276 106 Q C -1.311 174.745 176.000 0.093 0.000 1.048 106 Q CA -0.641 55.188 55.803 0.042 0.000 0.832 106 Q CB 1.347 30.097 28.738 0.020 0.000 1.373 106 Q HN 0.526 nan 8.270 nan 0.000 0.409 107 M N 4.562 124.168 119.600 0.010 0.000 2.216 107 M HA 0.488 4.968 4.480 -0.000 0.000 0.356 107 M C -0.707 175.565 176.300 -0.045 0.000 1.205 107 M CA -0.316 54.937 55.300 -0.079 0.000 1.122 107 M CB 0.107 32.621 32.600 -0.142 0.000 1.571 107 M HN 0.692 nan 8.290 nan 0.000 0.464 108 F N -0.320 119.457 119.950 -0.287 0.000 2.664 108 F HA 0.891 5.418 4.527 -0.001 0.000 0.317 108 F C -0.251 175.272 175.800 -0.462 0.000 1.108 108 F CA -1.400 56.362 58.000 -0.396 0.000 0.957 108 F CB 0.915 39.681 39.000 -0.390 0.000 1.365 108 F HN 0.522 nan 8.300 nan 0.000 0.475 109 G N 0.387 108.888 108.800 -0.499 0.000 2.348 109 G HA2 0.521 4.481 3.960 -0.000 0.000 0.312 109 G HA3 0.521 4.481 3.960 -0.000 0.000 0.312 109 G C -1.475 173.239 174.900 -0.309 0.000 1.126 109 G CA -0.663 44.090 45.100 -0.578 0.000 0.865 109 G HN 0.686 nan 8.290 nan 0.000 0.474 110 E N 1.107 120.980 120.200 -0.545 0.000 2.134 110 E HA 0.302 4.652 4.350 -0.000 0.000 0.278 110 E C -0.530 175.851 176.600 -0.365 0.000 0.959 110 E CA -0.503 55.616 56.400 -0.469 0.000 0.783 110 E CB 2.325 31.508 29.700 -0.861 0.000 1.095 110 E HN 0.182 nan 8.360 nan 0.000 0.399 111 V N 3.242 123.097 119.914 -0.097 0.000 2.498 111 V HA 0.050 4.170 4.120 -0.000 0.000 0.279 111 V C 1.258 177.319 176.094 -0.055 0.000 1.048 111 V CA 0.214 62.482 62.300 -0.053 0.000 0.967 111 V CB 1.239 33.002 31.823 -0.100 0.000 0.988 111 V HN 0.900 nan 8.190 nan 0.000 0.473 112 T N 0.522 115.056 114.554 -0.034 0.000 2.969 112 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 112 T C 0.265 174.865 174.700 -0.166 0.000 1.021 112 T CA 0.079 62.190 62.100 0.018 0.000 1.003 112 T CB 0.170 69.132 68.868 0.158 0.000 1.040 112 T HN 0.779 nan 8.240 nan 0.000 0.492 113 E N 1.284 121.281 120.200 -0.338 0.000 2.372 113 E HA 0.610 4.960 4.350 -0.000 0.000 0.279 113 E C -1.283 174.969 176.600 -0.580 0.000 0.946 113 E CA -1.288 54.657 56.400 -0.757 0.000 0.769 113 E CB 2.097 31.326 29.700 -0.785 0.000 1.230 113 E HN 0.489 nan 8.360 nan 0.000 0.442 114 M N -0.648 118.569 119.600 -0.638 0.000 2.490 114 M HA 0.485 4.965 4.480 -0.000 0.000 0.286 114 M C -3.029 173.122 176.300 -0.247 0.000 1.185 114 M CA -2.150 52.834 55.300 -0.526 0.000 0.912 114 M CB 1.804 33.887 32.600 -0.862 0.000 1.744 114 M HN 0.132 nan 8.290 nan 0.000 0.494 115 P HA 0.111 nan 4.420 nan 0.000 0.266 115 P C 0.447 177.895 177.300 0.247 0.000 1.193 115 P CA 0.176 63.375 63.100 0.165 0.000 0.770 115 P CB 0.510 32.373 31.700 0.272 0.000 0.836 116 A N 3.574 126.508 122.820 0.190 0.000 1.908 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 116 A C 1.018 178.704 177.584 0.170 0.000 1.181 116 A CA 1.350 53.490 52.037 0.172 0.000 0.627 116 A CB -0.850 18.225 19.000 0.127 0.000 0.818 116 A HN 0.535 nan 8.150 nan 0.000 0.445 117 L N -0.663 120.644 121.223 0.141 0.000 2.317 117 L HA 0.341 4.681 4.340 -0.000 0.000 0.281 117 L C -1.827 175.034 176.870 -0.015 0.000 1.024 117 L CA -1.959 52.913 54.840 0.053 0.000 0.810 117 L CB 2.017 44.105 42.059 0.047 0.000 1.240 117 L HN 0.037 nan 8.230 nan 0.000 0.427 118 P HA 0.030 nan 4.420 nan 0.000 0.255 118 P C 1.193 178.302 177.300 -0.320 0.000 1.248 118 P CA 0.331 63.261 63.100 -0.283 0.000 0.807 118 P CB 0.124 31.651 31.700 -0.289 0.000 1.150 119 F N 1.246 121.151 119.950 -0.075 0.000 2.202 119 F HA -0.128 4.399 4.527 -0.001 0.000 0.301 119 F C 2.448 178.240 175.800 -0.013 0.000 1.082 119 F CA 1.336 59.269 58.000 -0.111 0.000 1.313 119 F CB -1.313 37.604 39.000 -0.139 0.000 1.024 119 F HN -0.086 nan 8.300 nan 0.000 0.495 120 M N -1.116 118.577 119.600 0.155 0.000 2.557 120 M HA 0.018 4.498 4.480 -0.000 0.000 0.259 120 M C 1.130 177.443 176.300 0.022 0.000 1.086 120 M CA 1.669 57.036 55.300 0.113 0.000 1.096 120 M CB -0.515 32.144 32.600 0.099 0.000 1.424 120 M HN 0.187 nan 8.290 nan 0.000 0.488 121 L N 0.906 122.116 121.223 -0.023 0.000 2.592 121 L HA 0.405 4.745 4.340 -0.000 0.000 0.227 121 L C 1.004 177.793 176.870 -0.135 0.000 1.127 121 L CA -0.661 54.144 54.840 -0.058 0.000 0.884 121 L CB -0.215 41.830 42.059 -0.024 0.000 1.065 121 L HN 0.329 nan 8.230 nan 0.000 0.457 122 A N 0.242 122.923 122.820 -0.231 0.000 2.409 122 A HA 0.183 4.503 4.320 -0.000 0.000 0.262 122 A C 0.968 178.262 177.584 -0.484 0.000 1.113 122 A CA -0.299 51.382 52.037 -0.594 0.000 0.790 122 A CB 0.348 18.607 19.000 -1.235 0.000 1.046 122 A HN 0.152 nan 8.150 nan 0.000 0.496 123 E N 1.341 121.229 120.200 -0.520 0.000 2.478 123 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 123 E C -0.197 176.056 176.600 -0.577 0.000 1.045 123 E CA 0.357 56.477 56.400 -0.467 0.000 0.868 123 E CB -0.161 29.233 29.700 -0.509 0.000 0.885 123 E HN 0.705 nan 8.360 nan 0.000 0.505 124 F N -0.948 118.654 119.950 -0.581 0.000 2.509 124 F HA 0.479 5.006 4.527 -0.000 0.000 0.334 124 F C 0.890 176.446 175.800 -0.408 0.000 1.060 124 F CA -1.124 56.521 58.000 -0.591 0.000 0.997 124 F CB 0.797 39.470 39.000 -0.545 0.000 1.271 124 F HN -0.380 nan 8.300 nan 0.000 0.488 125 D N -0.024 120.299 120.400 -0.128 0.000 2.324 125 D HA 0.258 4.898 4.640 -0.000 0.000 0.212 125 D C 0.804 177.047 176.300 -0.095 0.000 0.984 125 D CA 0.946 54.827 54.000 -0.199 0.000 0.885 125 D CB 0.705 41.617 40.800 0.187 0.000 0.996 125 D HN 0.754 nan 8.370 nan 0.000 0.505 126 G N -0.025 108.844 108.800 0.114 0.000 2.870 126 G HA2 0.481 4.441 3.960 -0.000 0.000 0.299 126 G HA3 0.481 4.441 3.960 -0.000 0.000 0.299 126 G C -1.800 173.172 174.900 0.121 0.000 1.324 126 G CA -0.357 44.792 45.100 0.083 0.000 0.808 126 G HN 0.037 nan 8.290 nan 0.000 0.535 127 V N -0.539 119.405 119.914 0.049 0.000 2.709 127 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 127 V C -1.142 174.914 176.094 -0.064 0.000 1.062 127 V CA -0.683 61.606 62.300 -0.018 0.000 0.901 127 V CB 1.916 33.791 31.823 0.085 0.000 1.003 127 V HN 0.626 nan 8.190 nan 0.000 0.425 128 V N 6.477 126.272 119.914 -0.199 0.000 2.311 128 V HA 0.592 4.712 4.120 -0.000 0.000 0.275 128 V C 0.952 177.035 176.094 -0.019 0.000 1.022 128 V CA 0.087 62.300 62.300 -0.146 0.000 0.830 128 V CB 1.160 32.824 31.823 -0.265 0.000 1.012 128 V HN 1.079 nan 8.190 nan 0.000 0.452 129 G N 5.128 113.946 108.800 0.029 0.000 2.378 129 G HA2 0.398 4.357 3.960 -0.000 0.000 0.255 129 G HA3 0.398 4.357 3.960 -0.000 0.000 0.255 129 G C 0.422 175.334 174.900 0.020 0.000 1.270 129 G CA -0.368 44.768 45.100 0.059 0.000 0.876 129 G HN 0.565 nan 8.290 nan 0.000 0.521 130 M N 2.627 122.232 119.600 0.008 0.000 2.412 130 M HA 0.208 4.688 4.480 -0.000 0.000 0.315 130 M C 1.174 177.443 176.300 -0.052 0.000 1.092 130 M CA -0.463 54.773 55.300 -0.108 0.000 0.974 130 M CB 0.539 32.972 32.600 -0.278 0.000 1.437 130 M HN 0.550 nan 8.290 nan 0.000 0.524 131 G N 0.241 109.043 108.800 0.004 0.000 2.510 131 G HA2 0.547 4.507 3.960 -0.000 0.000 0.280 131 G HA3 0.547 4.507 3.960 -0.000 0.000 0.280 131 G C -0.807 174.066 174.900 -0.046 0.000 1.386 131 G CA -0.426 44.681 45.100 0.011 0.000 1.047 131 G HN 0.125 nan 8.290 nan 0.000 0.527 132 F N -1.097 118.919 119.950 0.110 0.000 2.378 132 F HA 0.363 4.894 4.527 0.007 0.000 0.325 132 F C 1.612 177.457 175.800 0.075 0.000 1.097 132 F CA -0.611 57.449 58.000 0.100 0.000 1.079 132 F CB 1.640 40.691 39.000 0.085 0.000 1.240 132 F HN 0.304 nan 8.300 nan 0.000 0.519 133 I N 0.887 121.608 120.570 0.250 0.000 2.315 133 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 133 I C 1.756 177.953 176.117 0.133 0.000 1.125 133 I CA 1.541 62.929 61.300 0.148 0.000 1.392 133 I CB -0.028 38.039 38.000 0.111 0.000 1.065 133 I HN 0.707 nan 8.210 nan 0.000 0.424 134 E N 0.365 120.661 120.200 0.159 0.000 2.171 134 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 134 E C 1.657 178.316 176.600 0.098 0.000 0.997 134 E CA 1.183 57.644 56.400 0.101 0.000 0.810 134 E CB -0.019 29.718 29.700 0.062 0.000 0.738 134 E HN 0.578 nan 8.360 nan 0.000 0.467 135 Q N -0.744 119.136 119.800 0.135 0.000 2.219 135 Q HA 0.314 4.654 4.340 -0.000 0.000 0.209 135 Q C -0.220 175.852 176.000 0.120 0.000 0.854 135 Q CA 0.048 55.926 55.803 0.124 0.000 0.960 135 Q CB 1.099 29.926 28.738 0.148 0.000 1.116 135 Q HN 0.111 nan 8.270 nan 0.000 0.500 136 A N 1.650 124.532 122.820 0.104 0.000 2.409 136 A HA 0.329 4.649 4.320 -0.000 0.000 0.267 136 A C 0.254 177.874 177.584 0.061 0.000 1.127 136 A CA -0.352 51.730 52.037 0.074 0.000 0.795 136 A CB -0.033 18.994 19.000 0.045 0.000 1.061 136 A HN 0.278 nan 8.150 nan 0.000 0.502 137 I N 2.308 122.921 120.570 0.071 0.000 2.587 137 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 137 I C 1.465 177.582 176.117 -0.000 0.000 1.134 137 I CA 1.319 62.660 61.300 0.068 0.000 1.410 137 I CB 0.252 38.343 38.000 0.152 0.000 1.392 137 I HN 1.017 nan 8.210 nan 0.000 0.545 138 G N 5.407 114.211 108.800 0.008 0.000 2.136 138 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.242 138 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.242 138 G C 0.797 175.686 174.900 -0.018 0.000 0.989 138 G CA 0.216 45.307 45.100 -0.016 0.000 0.682 138 G HN 0.836 nan 8.290 nan 0.000 0.522 139 R N -1.587 118.913 120.500 -0.000 0.000 3.358 139 R HA -0.192 4.148 4.340 -0.000 0.000 0.248 139 R C 0.570 176.862 176.300 -0.014 0.000 0.981 139 R CA 0.726 56.829 56.100 0.005 0.000 0.662 139 R CB -1.708 28.599 30.300 0.012 0.000 1.037 139 R HN 0.628 nan 8.270 nan 0.000 0.460 140 V N 1.631 121.521 119.914 -0.040 0.000 2.529 140 V HA -0.003 4.117 4.120 -0.000 0.000 0.292 140 V C 1.115 177.186 176.094 -0.038 0.000 1.028 140 V CA 0.404 62.666 62.300 -0.064 0.000 1.074 140 V CB 1.464 33.212 31.823 -0.124 0.000 0.958 140 V HN 0.250 nan 8.190 nan 0.000 0.481 141 T N 8.852 123.388 114.554 -0.031 0.000 2.792 141 T HA 0.116 4.466 4.350 -0.000 0.000 0.286 141 T C -2.155 172.536 174.700 -0.015 0.000 0.970 141 T CA -0.330 61.763 62.100 -0.012 0.000 1.187 141 T CB 0.317 69.176 68.868 -0.015 0.000 0.915 141 T HN 0.521 nan 8.240 nan 0.000 0.529 142 P HA 0.185 nan 4.420 nan 0.000 0.269 142 P C 1.211 178.519 177.300 0.014 0.000 1.215 142 P CA -0.439 62.666 63.100 0.010 0.000 0.780 142 P CB 0.585 32.305 31.700 0.033 0.000 0.898 143 I N 1.506 122.085 120.570 0.016 0.000 2.208 143 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 143 I C 1.680 177.831 176.117 0.057 0.000 1.097 143 I CA 1.627 62.941 61.300 0.024 0.000 1.363 143 I CB -0.144 37.871 38.000 0.025 0.000 1.051 143 I HN 0.254 nan 8.210 nan 0.000 0.413 144 F N 1.740 121.642 119.950 -0.081 0.000 2.407 144 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 144 F C 1.769 177.551 175.800 -0.030 0.000 1.097 144 F CA 1.539 59.493 58.000 -0.076 0.000 1.422 144 F CB -0.329 38.595 39.000 -0.127 0.000 1.067 144 F HN 0.162 nan 8.300 nan 0.000 0.539 145 D N -0.499 119.889 120.400 -0.020 0.000 2.183 145 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 145 D C 1.852 178.089 176.300 -0.105 0.000 0.969 145 D CA 0.951 54.912 54.000 -0.065 0.000 0.842 145 D CB -0.264 40.539 40.800 0.006 0.000 0.957 145 D HN 0.164 nan 8.370 nan 0.000 0.484 146 N N 0.069 118.718 118.700 -0.084 0.000 2.331 146 N HA 0.010 4.750 4.740 -0.000 0.000 0.180 146 N C 1.761 177.199 175.510 -0.121 0.000 1.019 146 N CA 0.357 53.359 53.050 -0.079 0.000 0.881 146 N CB 0.113 38.573 38.487 -0.046 0.000 0.972 146 N HN 0.280 nan 8.380 nan 0.000 0.435 147 I N 0.656 121.111 120.570 -0.191 0.000 2.286 147 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 147 I C 1.932 177.862 176.117 -0.312 0.000 1.104 147 I CA 0.659 61.811 61.300 -0.247 0.000 1.397 147 I CB -0.158 37.675 38.000 -0.278 0.000 1.072 147 I HN -0.011 nan 8.210 nan 0.000 0.417 148 I N 0.565 120.868 120.570 -0.444 0.000 2.118 148 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 148 I C 2.621 178.640 176.117 -0.164 0.000 1.070 148 I CA 1.576 62.684 61.300 -0.321 0.000 1.327 148 I CB -0.465 37.361 38.000 -0.290 0.000 1.034 148 I HN 0.150 nan 8.210 nan 0.000 0.405 149 S N 0.041 115.664 115.700 -0.127 0.000 2.423 149 S HA -0.283 4.187 4.470 -0.000 0.000 0.238 149 S C 1.864 176.424 174.600 -0.066 0.000 1.028 149 S CA 1.340 59.494 58.200 -0.076 0.000 1.000 149 S CB -0.397 62.767 63.200 -0.059 0.000 0.797 149 S HN 0.511 nan 8.310 nan 0.000 0.487 150 Q N 0.014 119.767 119.800 -0.079 0.000 2.297 150 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 150 Q C 1.470 177.439 176.000 -0.052 0.000 0.962 150 Q CA 0.485 56.252 55.803 -0.059 0.000 0.879 150 Q CB -0.278 28.423 28.738 -0.061 0.000 0.947 150 Q HN 0.660 nan 8.270 nan 0.000 0.462 151 G N 1.199 109.960 108.800 -0.064 0.000 2.305 151 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 151 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 151 G C 0.686 175.563 174.900 -0.038 0.000 1.036 151 G CA 0.522 45.593 45.100 -0.049 0.000 0.887 151 G HN 0.384 nan 8.290 nan 0.000 0.505 152 V N -3.051 116.836 119.914 -0.044 0.000 3.471 152 V HA 0.481 4.601 4.120 -0.000 0.000 0.258 152 V C 1.513 177.596 176.094 -0.019 0.000 1.192 152 V CA 0.368 62.652 62.300 -0.028 0.000 1.116 152 V CB -0.125 31.683 31.823 -0.025 0.000 0.792 152 V HN 0.366 nan 8.190 nan 0.000 0.459 153 L N 1.364 122.572 121.223 -0.026 0.000 2.426 153 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 153 L C 1.763 178.638 176.870 0.010 0.000 1.169 153 L CA 0.102 54.943 54.840 0.001 0.000 0.836 153 L CB 0.614 42.678 42.059 0.008 0.000 1.112 153 L HN 0.122 nan 8.230 nan 0.000 0.465 154 K N 1.566 121.979 120.400 0.021 0.000 2.026 154 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 154 K C 0.052 176.667 176.600 0.025 0.000 1.048 154 K CA 1.381 57.679 56.287 0.018 0.000 0.929 154 K CB 0.301 32.811 32.500 0.017 0.000 0.713 154 K HN 0.636 nan 8.250 nan 0.000 0.439 155 E N -0.110 120.118 120.200 0.046 0.000 2.367 155 E HA 0.120 4.470 4.350 -0.000 0.000 0.273 155 E C -1.529 175.137 176.600 0.109 0.000 0.903 155 E CA -0.693 55.742 56.400 0.057 0.000 0.764 155 E CB 1.823 31.550 29.700 0.045 0.000 1.252 155 E HN 0.035 nan 8.360 nan 0.000 0.446 156 D N 2.022 122.489 120.400 0.112 0.000 2.801 156 D HA 0.107 4.747 4.640 -0.000 0.000 0.232 156 D C -0.515 175.968 176.300 0.304 0.000 1.128 156 D CA 0.368 54.488 54.000 0.200 0.000 1.003 156 D CB -0.177 40.697 40.800 0.124 0.000 1.110 156 D HN 0.184 nan 8.370 nan 0.000 0.477 157 V N -1.706 118.393 119.914 0.309 0.000 3.130 157 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 157 V C -0.858 175.292 176.094 0.094 0.000 1.158 157 V CA -1.268 61.077 62.300 0.075 0.000 1.029 157 V CB 2.137 33.942 31.823 -0.030 0.000 1.057 157 V HN 0.024 nan 8.190 nan 0.000 0.436 158 F N -0.429 119.405 119.950 -0.194 0.000 2.613 158 F HA 0.955 5.481 4.527 -0.002 0.000 0.310 158 F C -0.502 175.203 175.800 -0.158 0.000 1.085 158 F CA -0.789 57.052 58.000 -0.265 0.000 0.945 158 F CB 1.575 40.244 39.000 -0.552 0.000 1.298 158 F HN 0.558 nan 8.300 nan 0.000 0.455 159 S N 1.202 116.893 115.700 -0.016 0.000 2.570 159 S HA 0.752 5.222 4.470 -0.000 0.000 0.286 159 S C -1.715 172.834 174.600 -0.085 0.000 1.099 159 S CA -0.568 57.622 58.200 -0.016 0.000 0.913 159 S CB 1.628 64.799 63.200 -0.047 0.000 1.085 159 S HN 0.494 nan 8.310 nan 0.000 0.480 160 F N 2.123 122.011 119.950 -0.104 0.000 2.467 160 F HA 0.479 5.006 4.527 0.000 0.000 0.336 160 F C -0.568 175.156 175.800 -0.126 0.000 1.123 160 F CA -0.730 57.164 58.000 -0.177 0.000 0.964 160 F CB 1.218 39.975 39.000 -0.405 0.000 1.136 160 F HN 0.601 nan 8.300 nan 0.000 0.447 161 Y N 4.365 124.642 120.300 -0.037 0.000 2.335 161 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 161 Y C -1.947 174.044 175.900 0.152 0.000 0.977 161 Y CA -1.392 56.710 58.100 0.003 0.000 1.114 161 Y CB 0.709 39.178 38.460 0.015 0.000 1.182 161 Y HN 0.418 nan 8.280 nan 0.000 0.463 162 Y N 5.187 125.094 120.300 -0.654 0.000 2.331 162 Y HA 0.308 4.858 4.550 -0.000 0.000 0.334 162 Y C 0.202 175.615 175.900 -0.812 0.000 0.960 162 Y CA -1.643 55.990 58.100 -0.779 0.000 1.130 162 Y CB 1.140 39.044 38.460 -0.927 0.000 1.164 162 Y HN 0.681 nan 8.280 nan 0.000 0.458 163 N N 2.248 120.656 118.700 -0.487 0.000 2.379 163 N HA 0.317 5.057 4.740 -0.000 0.000 0.260 163 N C -0.237 175.296 175.510 0.038 0.000 1.254 163 N CA -0.303 52.618 53.050 -0.215 0.000 0.958 163 N CB 0.802 39.264 38.487 -0.041 0.000 1.208 163 N HN 0.611 nan 8.380 nan 0.000 0.532 164 R N 0.089 120.621 120.500 0.054 0.000 2.573 164 R HA 0.294 4.634 4.340 -0.000 0.000 0.272 164 R C -0.503 175.811 176.300 0.023 0.000 1.009 164 R CA -0.654 55.479 56.100 0.055 0.000 1.059 164 R CB 0.627 30.957 30.300 0.050 0.000 1.112 164 R HN 0.529 nan 8.270 nan 0.000 0.517 165 D N 0.000 120.395 120.400 -0.008 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 165 D CB 0.000 40.741 40.800 -0.099 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683