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 2w7z_1_B DATA FIRST_RESID 4 DATA SEQUENCE TYPLPPNLPE QLPLLTNCQL EDEAILENHL YQQIDLPNQE VRNLVFRDAV DATA SEQUENCE FDHLSLANGQ FASFDCSNVR FEACDFSNVE WLSGSFHRVT FLRCNLTGTN DATA SEQUENCE FADSYLXDCL FEDCXADYAS FRFANFNLVH FNQTRLVESE FFEVTWXXLL DATA SEQUENCE LEACDLTESN WLNTSLXGLD FSQNTFERLT FSPNYLSGLX VTPEQAIYLA DATA SEQUENCE SALGLVIT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.563 174.700 -0.228 0.000 1.109 4 T CA 0.000 62.023 62.100 -0.129 0.000 1.349 4 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 5 Y N 2.928 123.216 120.300 -0.019 0.000 2.335 5 Y HA 0.506 5.041 4.550 -0.026 0.000 0.323 5 Y C -1.696 174.212 175.900 0.013 0.000 1.224 5 Y CA -2.074 56.012 58.100 -0.023 0.000 1.241 5 Y CB 0.541 39.003 38.460 0.003 0.000 1.235 5 Y HN 0.359 nan 8.280 nan 0.000 0.492 6 P HA 0.029 nan 4.420 nan 0.000 0.268 6 P C -0.701 176.660 177.300 0.103 0.000 1.205 6 P CA 0.030 63.203 63.100 0.122 0.000 0.771 6 P CB 0.633 32.394 31.700 0.102 0.000 0.858 7 L N 4.743 126.003 121.223 0.061 0.000 2.490 7 L HA 0.146 4.471 4.340 -0.025 0.000 0.274 7 L C -1.389 175.471 176.870 -0.017 0.000 1.201 7 L CA -1.547 53.306 54.840 0.023 0.000 0.869 7 L CB -0.245 41.817 42.059 0.004 0.000 1.123 7 L HN 0.295 nan 8.230 nan 0.000 0.484 8 P HA 0.185 nan 4.420 nan 0.000 0.274 8 P C -2.644 174.603 177.300 -0.087 0.000 1.256 8 P CA -1.656 61.412 63.100 -0.053 0.000 0.795 8 P CB -0.274 31.399 31.700 -0.045 0.000 1.038 9 P HA 0.008 nan 4.420 nan 0.000 0.265 9 P C -0.065 177.177 177.300 -0.097 0.000 1.193 9 P CA 0.216 63.241 63.100 -0.125 0.000 0.765 9 P CB -0.094 31.527 31.700 -0.132 0.000 0.823 10 N N 3.580 122.222 118.700 -0.097 0.000 2.421 10 N HA 0.153 4.878 4.740 -0.025 0.000 0.260 10 N C -0.976 174.494 175.510 -0.068 0.000 1.173 10 N CA 0.245 53.253 53.050 -0.070 0.000 0.960 10 N CB -0.786 37.666 38.487 -0.058 0.000 1.273 10 N HN 0.301 nan 8.380 nan 0.000 0.497 11 L N 3.570 124.754 121.223 -0.066 0.000 2.381 11 L HA 0.629 4.954 4.340 -0.025 0.000 0.268 11 L C -1.689 175.144 176.870 -0.062 0.000 0.997 11 L CA -1.790 53.008 54.840 -0.069 0.000 0.818 11 L CB 1.876 43.889 42.059 -0.076 0.000 1.310 11 L HN 0.405 nan 8.230 nan 0.000 0.416 12 P HA 0.120 nan 4.420 nan 0.000 0.276 12 P C 0.172 177.435 177.300 -0.061 0.000 1.252 12 P CA -0.465 62.597 63.100 -0.062 0.000 0.802 12 P CB 1.265 32.922 31.700 -0.071 0.000 1.035 13 E N -0.027 120.141 120.200 -0.053 0.000 2.077 13 E HA -0.173 4.162 4.350 -0.025 0.000 0.193 13 E C -0.066 176.500 176.600 -0.056 0.000 0.989 13 E CA 1.030 57.401 56.400 -0.048 0.000 0.800 13 E CB 0.242 29.918 29.700 -0.040 0.000 0.746 13 E HN 0.519 nan 8.360 nan 0.000 0.452 14 Q N 0.529 120.291 119.800 -0.064 0.000 2.322 14 Q HA 0.544 4.869 4.340 -0.025 0.000 0.265 14 Q C -1.135 174.806 176.000 -0.098 0.000 0.985 14 Q CA -0.247 55.512 55.803 -0.072 0.000 0.849 14 Q CB 2.318 31.018 28.738 -0.064 0.000 1.274 14 Q HN 0.076 nan 8.270 nan 0.000 0.449 15 L N 3.556 124.711 121.223 -0.113 0.000 2.365 15 L HA 0.590 4.915 4.340 -0.025 0.000 0.273 15 L C -2.183 174.590 176.870 -0.162 0.000 1.000 15 L CA -2.285 52.458 54.840 -0.162 0.000 0.819 15 L CB 1.839 43.792 42.059 -0.175 0.000 1.284 15 L HN 0.476 nan 8.230 nan 0.000 0.418 16 P HA 0.051 nan 4.420 nan 0.000 0.267 16 P C -0.771 176.478 177.300 -0.084 0.000 1.205 16 P CA -0.405 62.620 63.100 -0.124 0.000 0.765 16 P CB 1.051 32.674 31.700 -0.128 0.000 0.828 17 L N 4.722 125.900 121.223 -0.076 0.000 2.319 17 L HA 0.315 4.640 4.340 -0.025 0.000 0.280 17 L C -0.784 176.016 176.870 -0.117 0.000 1.099 17 L CA 0.101 54.879 54.840 -0.102 0.000 0.828 17 L CB -0.095 41.923 42.059 -0.069 0.000 1.150 17 L HN 0.259 nan 8.230 nan 0.000 0.442 18 L N 4.369 125.469 121.223 -0.205 0.000 2.381 18 L HA 0.496 4.821 4.340 -0.025 0.000 0.268 18 L C 0.637 177.464 176.870 -0.072 0.000 0.997 18 L CA -0.302 54.427 54.840 -0.186 0.000 0.818 18 L CB 2.134 43.972 42.059 -0.367 0.000 1.310 18 L HN 0.740 nan 8.230 nan 0.000 0.416 19 T N -2.931 111.616 114.554 -0.012 0.000 3.044 19 T HA 0.335 4.670 4.350 -0.025 0.000 0.260 19 T C 0.358 175.101 174.700 0.071 0.000 1.019 19 T CA -0.266 61.855 62.100 0.036 0.000 0.921 19 T CB -0.070 68.809 68.868 0.019 0.000 1.053 19 T HN 0.432 nan 8.240 nan 0.000 0.533 20 N N 0.712 119.460 118.700 0.079 0.000 2.396 20 N HA 0.624 5.349 4.740 -0.025 0.000 0.275 20 N C -1.221 174.370 175.510 0.135 0.000 1.218 20 N CA -0.323 52.786 53.050 0.098 0.000 0.812 20 N CB 2.474 40.998 38.487 0.062 0.000 1.592 20 N HN 0.500 nan 8.380 nan 0.000 0.480 21 C N -0.770 118.611 119.300 0.135 0.000 3.321 21 C HA 0.616 5.061 4.460 -0.025 0.000 0.329 21 C C -1.250 173.799 174.990 0.097 0.000 1.394 21 C CA -0.738 58.355 59.018 0.126 0.000 1.291 21 C CB 1.643 29.464 27.740 0.135 0.000 1.606 21 C HN 0.746 nan 8.230 nan 0.000 0.463 22 Q N 0.644 120.496 119.800 0.086 0.000 2.377 22 Q HA 0.760 5.084 4.340 -0.025 0.000 0.271 22 Q C -1.698 174.365 176.000 0.106 0.000 1.077 22 Q CA -0.676 55.181 55.803 0.091 0.000 0.820 22 Q CB 1.875 30.658 28.738 0.076 0.000 1.347 22 Q HN 0.840 nan 8.270 nan 0.000 0.444 23 L N 2.940 124.242 121.223 0.132 0.000 2.296 23 L HA 0.549 4.874 4.340 -0.025 0.000 0.286 23 L C -0.487 176.471 176.870 0.147 0.000 1.023 23 L CA -0.411 54.531 54.840 0.169 0.000 0.812 23 L CB 1.597 43.791 42.059 0.224 0.000 1.223 23 L HN 0.655 nan 8.230 nan 0.000 0.421 24 E N 1.323 121.608 120.200 0.142 0.000 2.369 24 E HA 0.271 4.606 4.350 -0.025 0.000 0.270 24 E C -1.481 175.195 176.600 0.128 0.000 0.909 24 E CA -1.136 55.335 56.400 0.118 0.000 0.775 24 E CB 2.105 31.860 29.700 0.090 0.000 1.270 24 E HN 0.421 nan 8.360 nan 0.000 0.445 25 D N 1.815 122.280 120.400 0.110 0.000 2.571 25 D HA -0.048 4.576 4.640 -0.025 0.000 0.231 25 D C 0.136 176.488 176.300 0.087 0.000 1.133 25 D CA 1.135 55.196 54.000 0.101 0.000 0.862 25 D CB 0.318 41.163 40.800 0.076 0.000 1.179 25 D HN 0.540 nan 8.370 nan 0.000 0.474 26 E N -1.259 118.991 120.200 0.084 0.000 3.680 26 E HA -0.260 4.075 4.350 -0.025 0.000 0.309 26 E C -0.042 176.602 176.600 0.072 0.000 0.793 26 E CA 1.159 57.597 56.400 0.063 0.000 1.083 26 E CB -1.476 28.252 29.700 0.047 0.000 1.548 26 E HN 0.576 nan 8.360 nan 0.000 0.456 27 A N 0.486 123.365 122.820 0.099 0.000 2.483 27 A HA 0.434 4.739 4.320 -0.025 0.000 0.238 27 A C 0.296 177.954 177.584 0.123 0.000 1.070 27 A CA 0.464 52.567 52.037 0.110 0.000 0.770 27 A CB 0.274 19.354 19.000 0.133 0.000 1.008 27 A HN 0.251 nan 8.150 nan 0.000 0.497 28 I N 1.992 122.628 120.570 0.109 0.000 2.389 28 I HA 0.261 4.416 4.170 -0.025 0.000 0.288 28 I C -1.152 175.036 176.117 0.118 0.000 0.999 28 I CA -0.461 60.908 61.300 0.115 0.000 1.129 28 I CB 1.601 39.649 38.000 0.080 0.000 1.288 28 I HN 0.365 nan 8.210 nan 0.000 0.444 29 L N 7.628 128.923 121.223 0.119 0.000 2.280 29 L HA 0.492 4.817 4.340 -0.025 0.000 0.287 29 L C -0.130 176.816 176.870 0.126 0.000 1.023 29 L CA -0.099 54.754 54.840 0.022 0.000 0.819 29 L CB 0.994 42.810 42.059 -0.404 0.000 1.212 29 L HN 0.632 nan 8.230 nan 0.000 0.420 30 E N 1.934 122.285 120.200 0.251 0.000 2.413 30 E HA 0.492 4.827 4.350 -0.025 0.000 0.277 30 E C -0.703 176.032 176.600 0.226 0.000 0.958 30 E CA -0.918 55.600 56.400 0.197 0.000 0.779 30 E CB 1.199 30.966 29.700 0.112 0.000 1.278 30 E HN 0.337 nan 8.360 nan 0.000 0.456 31 N N 0.067 118.788 118.700 0.035 0.000 2.741 31 N HA -0.160 4.565 4.740 -0.025 0.000 0.250 31 N C -1.377 173.840 175.510 -0.488 0.000 1.115 31 N CA 1.484 54.429 53.050 -0.175 0.000 0.724 31 N CB -1.757 36.613 38.487 -0.195 0.000 1.090 31 N HN 0.655 nan 8.380 nan 0.000 0.558 32 H N -1.067 117.851 119.070 -0.253 0.000 2.985 32 H HA 0.616 5.157 4.556 -0.025 0.000 0.360 32 H C -0.461 174.549 175.328 -0.530 0.000 1.221 32 H CA -0.831 54.925 56.048 -0.487 0.000 1.121 32 H CB 1.058 30.282 29.762 -0.897 0.000 1.854 32 H HN 0.040 nan 8.280 nan 0.000 0.551 33 L N 2.178 123.196 121.223 -0.342 0.000 2.260 33 L HA 0.342 4.667 4.340 -0.025 0.000 0.289 33 L C -1.563 175.074 176.870 -0.389 0.000 1.057 33 L CA -0.216 54.449 54.840 -0.292 0.000 0.811 33 L CB -0.449 41.514 42.059 -0.160 0.000 1.184 33 L HN 0.477 nan 8.230 nan 0.000 0.429 34 Y N 4.234 124.364 120.300 -0.284 0.000 2.335 34 Y HA 0.570 5.105 4.550 -0.024 0.000 0.339 34 Y C 0.173 176.070 175.900 -0.006 0.000 0.987 34 Y CA -0.202 57.794 58.100 -0.172 0.000 1.140 34 Y CB 1.245 39.539 38.460 -0.276 0.000 1.173 34 Y HN 0.578 nan 8.280 nan 0.000 0.486 35 Q N 2.739 122.630 119.800 0.153 0.000 2.323 35 Q HA 0.303 4.628 4.340 -0.025 0.000 0.271 35 Q C -1.158 174.928 176.000 0.144 0.000 1.048 35 Q CA -0.801 55.089 55.803 0.145 0.000 0.792 35 Q CB 1.264 30.044 28.738 0.070 0.000 1.280 35 Q HN 0.592 nan 8.270 nan 0.000 0.441 36 Q N 2.052 121.958 119.800 0.176 0.000 2.455 36 Q HA -0.184 4.140 4.340 -0.025 0.000 0.343 36 Q C -1.314 174.769 176.000 0.138 0.000 1.458 36 Q CA 1.065 56.952 55.803 0.139 0.000 0.923 36 Q CB -1.520 27.252 28.738 0.057 0.000 1.149 36 Q HN 0.598 nan 8.270 nan 0.000 0.357 37 I N 0.605 121.281 120.570 0.176 0.000 2.466 37 I HA 0.320 4.475 4.170 -0.025 0.000 0.289 37 I C 0.027 176.232 176.117 0.147 0.000 1.026 37 I CA -0.745 60.651 61.300 0.161 0.000 1.078 37 I CB 2.013 40.133 38.000 0.199 0.000 1.249 37 I HN -0.071 nan 8.210 nan 0.000 0.429 38 D N 7.754 128.223 120.400 0.116 0.000 2.461 38 D HA 0.433 5.058 4.640 -0.025 0.000 0.240 38 D C -0.869 175.490 176.300 0.098 0.000 1.094 38 D CA -0.156 53.903 54.000 0.099 0.000 0.868 38 D CB 0.982 41.828 40.800 0.076 0.000 1.062 38 D HN 0.380 nan 8.370 nan 0.000 0.530 39 L N 5.946 127.239 121.223 0.116 0.000 2.637 39 L HA 0.356 4.681 4.340 -0.025 0.000 0.241 39 L C -2.191 174.751 176.870 0.120 0.000 1.398 39 L CA -1.516 53.398 54.840 0.123 0.000 0.895 39 L CB 1.284 43.437 42.059 0.158 0.000 1.183 39 L HN 0.154 nan 8.230 nan 0.000 0.497 40 P HA 0.091 nan 4.420 nan 0.000 0.277 40 P C 0.077 177.394 177.300 0.028 0.000 1.240 40 P CA -0.118 63.011 63.100 0.049 0.000 0.798 40 P CB 0.853 32.568 31.700 0.025 0.000 0.979 41 N N -0.289 118.402 118.700 -0.014 0.000 2.740 41 N HA -0.151 4.574 4.740 -0.025 0.000 0.248 41 N C -0.539 174.935 175.510 -0.060 0.000 1.062 41 N CA 0.764 53.778 53.050 -0.061 0.000 0.704 41 N CB -0.847 37.611 38.487 -0.049 0.000 0.968 41 N HN 0.377 nan 8.380 nan 0.000 0.547 42 Q N 0.287 120.055 119.800 -0.053 0.000 2.205 42 Q HA 0.419 4.744 4.340 -0.025 0.000 0.249 42 Q C -0.372 175.491 176.000 -0.227 0.000 0.948 42 Q CA -0.143 55.643 55.803 -0.027 0.000 0.895 42 Q CB 1.110 29.956 28.738 0.180 0.000 1.249 42 Q HN 0.372 nan 8.270 nan 0.000 0.458 43 E N 1.000 121.117 120.200 -0.138 0.000 2.279 43 E HA 0.449 4.784 4.350 -0.025 0.000 0.252 43 E C -1.468 175.112 176.600 -0.033 0.000 0.894 43 E CA -0.293 55.988 56.400 -0.198 0.000 0.785 43 E CB 1.740 31.355 29.700 -0.142 0.000 1.237 43 E HN 0.186 nan 8.360 nan 0.000 0.418 44 V N 3.165 123.110 119.914 0.052 0.000 2.668 44 V HA 0.405 4.510 4.120 -0.025 0.000 0.304 44 V C -0.321 175.924 176.094 0.251 0.000 1.071 44 V CA -0.884 61.544 62.300 0.215 0.000 0.894 44 V CB 2.081 34.116 31.823 0.354 0.000 1.008 44 V HN 0.530 nan 8.190 nan 0.000 0.425 45 R N 3.597 124.194 120.500 0.162 0.000 2.428 45 R HA 0.430 4.755 4.340 -0.025 0.000 0.294 45 R C 0.456 176.839 176.300 0.139 0.000 1.000 45 R CA -0.185 55.999 56.100 0.140 0.000 0.960 45 R CB 0.523 30.872 30.300 0.082 0.000 1.076 45 R HN 0.819 nan 8.270 nan 0.000 0.475 46 N N 1.891 120.667 118.700 0.128 0.000 2.741 46 N HA -0.206 4.519 4.740 -0.025 0.000 0.250 46 N C -0.724 174.818 175.510 0.053 0.000 1.115 46 N CA 0.741 53.833 53.050 0.070 0.000 0.724 46 N CB -1.078 37.439 38.487 0.049 0.000 1.090 46 N HN 0.564 nan 8.380 nan 0.000 0.558 47 L N 0.562 121.842 121.223 0.096 0.000 2.456 47 L HA 0.159 4.484 4.340 -0.025 0.000 0.272 47 L C 0.676 177.440 176.870 -0.177 0.000 1.189 47 L CA 0.148 55.017 54.840 0.047 0.000 0.846 47 L CB 0.691 42.823 42.059 0.121 0.000 1.111 47 L HN -0.161 nan 8.230 nan 0.000 0.475 48 V N 3.599 123.477 119.914 -0.060 0.000 2.407 48 V HA 0.373 4.478 4.120 -0.025 0.000 0.291 48 V C -0.581 175.620 176.094 0.178 0.000 1.018 48 V CA -0.527 61.700 62.300 -0.120 0.000 0.842 48 V CB 1.489 33.283 31.823 -0.049 0.000 0.996 48 V HN 0.311 nan 8.190 nan 0.000 0.426 49 F N 5.315 125.080 119.950 -0.308 0.000 2.426 49 F HA 0.791 5.302 4.527 -0.027 0.000 0.348 49 F C 0.469 176.227 175.800 -0.070 0.000 1.124 49 F CA -1.190 56.763 58.000 -0.077 0.000 1.008 49 F CB 1.682 40.650 39.000 -0.053 0.000 1.139 49 F HN 0.568 nan 8.300 nan 0.000 0.452 50 R N 1.170 121.770 120.500 0.167 0.000 2.680 50 R HA 0.457 4.782 4.340 -0.025 0.000 0.269 50 R C -1.453 174.873 176.300 0.043 0.000 1.026 50 R CA -0.852 55.287 56.100 0.065 0.000 0.889 50 R CB 1.691 32.006 30.300 0.024 0.000 1.241 50 R HN 0.466 nan 8.270 nan 0.000 0.463 51 D N -0.249 120.146 120.400 -0.007 0.000 2.697 51 D HA -0.199 4.426 4.640 -0.025 0.000 0.238 51 D C -0.786 175.485 176.300 -0.049 0.000 1.152 51 D CA 1.714 55.692 54.000 -0.035 0.000 0.666 51 D CB -1.138 39.645 40.800 -0.029 0.000 1.037 51 D HN 0.844 nan 8.370 nan 0.000 0.423 52 A N -1.150 121.631 122.820 -0.064 0.000 2.610 52 A HA 0.726 5.031 4.320 -0.025 0.000 0.291 52 A C -0.867 176.604 177.584 -0.188 0.000 1.086 52 A CA -0.645 51.314 52.037 -0.130 0.000 0.677 52 A CB 2.027 20.958 19.000 -0.116 0.000 1.278 52 A HN 0.119 nan 8.150 nan 0.000 0.414 53 V N 0.601 120.357 119.914 -0.263 0.000 2.555 53 V HA 0.649 4.754 4.120 -0.025 0.000 0.302 53 V C -1.380 174.552 176.094 -0.270 0.000 1.038 53 V CA -0.255 61.939 62.300 -0.176 0.000 0.887 53 V CB 1.283 33.049 31.823 -0.095 0.000 0.991 53 V HN 0.662 nan 8.190 nan 0.000 0.434 54 F N 2.509 122.517 119.950 0.096 0.000 2.477 54 F HA 0.547 5.060 4.527 -0.023 0.000 0.335 54 F C -0.141 175.800 175.800 0.236 0.000 1.130 54 F CA -0.651 57.493 58.000 0.239 0.000 0.948 54 F CB 1.719 40.956 39.000 0.396 0.000 1.154 54 F HN 0.417 nan 8.300 nan 0.000 0.439 55 D N 2.380 122.989 120.400 0.348 0.000 2.481 55 D HA 0.274 4.899 4.640 -0.025 0.000 0.246 55 D C -0.351 176.153 176.300 0.340 0.000 1.109 55 D CA -0.558 53.613 54.000 0.285 0.000 0.845 55 D CB 0.290 41.226 40.800 0.226 0.000 1.160 55 D HN 0.619 nan 8.370 nan 0.000 0.534 56 H N 0.878 120.036 119.070 0.147 0.000 2.756 56 H HA -0.216 4.324 4.556 -0.027 0.000 0.315 56 H C -0.381 175.023 175.328 0.125 0.000 1.210 56 H CA 0.386 56.494 56.048 0.100 0.000 1.150 56 H CB -1.294 28.514 29.762 0.077 0.000 1.463 56 H HN 0.261 nan 8.280 nan 0.000 0.427 57 L N 0.558 121.913 121.223 0.220 0.000 2.305 57 L HA 0.482 4.807 4.340 -0.025 0.000 0.281 57 L C 0.245 177.149 176.870 0.058 0.000 1.085 57 L CA 0.129 55.100 54.840 0.219 0.000 0.813 57 L CB 1.525 43.809 42.059 0.374 0.000 1.157 57 L HN 0.246 nan 8.230 nan 0.000 0.436 58 S N 5.337 121.086 115.700 0.083 0.000 2.437 58 S HA 0.551 5.006 4.470 -0.025 0.000 0.305 58 S C 0.100 174.772 174.600 0.120 0.000 1.109 58 S CA -0.667 57.552 58.200 0.031 0.000 1.099 58 S CB 0.515 63.734 63.200 0.031 0.000 1.004 58 S HN 0.728 nan 8.310 nan 0.000 0.475 59 L N 3.889 125.214 121.223 0.169 0.000 3.110 59 L HA 0.434 4.759 4.340 -0.025 0.000 0.266 59 L C 0.954 177.907 176.870 0.138 0.000 1.257 59 L CA -0.577 54.406 54.840 0.239 0.000 1.038 59 L CB -0.069 42.187 42.059 0.328 0.000 1.395 59 L HN 0.766 nan 8.230 nan 0.000 0.566 60 A N 0.482 123.335 122.820 0.055 0.000 2.598 60 A HA -0.023 4.282 4.320 -0.025 0.000 0.239 60 A C 0.950 178.504 177.584 -0.049 0.000 1.032 60 A CA 0.882 52.912 52.037 -0.012 0.000 0.760 60 A CB -0.469 18.520 19.000 -0.018 0.000 0.946 60 A HN 0.806 nan 8.150 nan 0.000 0.512 61 N N -0.306 118.328 118.700 -0.110 0.000 2.741 61 N HA -0.172 4.552 4.740 -0.025 0.000 0.251 61 N C 0.500 175.872 175.510 -0.230 0.000 1.112 61 N CA 0.676 53.631 53.050 -0.158 0.000 0.750 61 N CB -1.394 37.025 38.487 -0.113 0.000 1.119 61 N HN 1.156 nan 8.380 nan 0.000 0.561 62 G N -0.164 108.468 108.800 -0.279 0.000 2.539 62 G HA2 0.443 4.388 3.960 -0.025 0.000 0.258 62 G HA3 0.443 4.388 3.960 -0.025 0.000 0.258 62 G C -0.410 173.931 174.900 -0.933 0.000 1.202 62 G CA -0.211 44.537 45.100 -0.586 0.000 0.851 62 G HN 0.188 nan 8.290 nan 0.000 0.556 63 Q N 0.046 119.073 119.800 -1.288 0.000 2.303 63 Q HA 0.345 4.670 4.340 -0.025 0.000 0.267 63 Q C -1.599 173.769 176.000 -1.053 0.000 1.011 63 Q CA -0.241 55.003 55.803 -0.931 0.000 0.740 63 Q CB 2.011 30.457 28.738 -0.486 0.000 1.250 63 Q HN 0.521 nan 8.270 nan 0.000 0.458 64 F N 1.298 121.140 119.950 -0.180 0.000 2.451 64 F HA 0.510 5.021 4.527 -0.027 0.000 0.367 64 F C 0.461 176.329 175.800 0.113 0.000 1.100 64 F CA -0.975 57.008 58.000 -0.028 0.000 1.171 64 F CB 1.035 39.982 39.000 -0.089 0.000 1.405 64 F HN 0.477 nan 8.300 nan 0.000 0.482 65 A N 0.962 123.890 122.820 0.180 0.000 2.462 65 A HA 0.443 4.748 4.320 -0.025 0.000 0.243 65 A C 1.090 178.790 177.584 0.194 0.000 1.076 65 A CA -0.077 52.053 52.037 0.155 0.000 0.773 65 A CB -0.021 19.026 19.000 0.079 0.000 1.010 65 A HN 0.852 nan 8.150 nan 0.000 0.493 66 S N -0.332 115.466 115.700 0.164 0.000 3.559 66 S HA -0.193 4.262 4.470 -0.025 0.000 0.369 66 S C -0.182 174.484 174.600 0.110 0.000 0.987 66 S CA 0.992 59.260 58.200 0.114 0.000 1.187 66 S CB -1.811 61.428 63.200 0.065 0.000 0.914 66 S HN 0.944 nan 8.310 nan 0.000 0.480 67 F N 2.347 122.278 119.950 -0.032 0.000 2.484 67 F HA 0.438 4.954 4.527 -0.019 0.000 0.360 67 F C 0.467 176.055 175.800 -0.353 0.000 1.101 67 F CA -0.455 57.430 58.000 -0.192 0.000 1.251 67 F CB 0.626 39.501 39.000 -0.210 0.000 1.132 67 F HN 0.174 nan 8.300 nan 0.000 0.570 68 D N 5.412 125.248 120.400 -0.940 0.000 2.593 68 D HA 0.266 4.891 4.640 -0.025 0.000 0.251 68 D C -1.669 174.063 176.300 -0.947 0.000 1.140 68 D CA -0.135 53.433 54.000 -0.720 0.000 0.855 68 D CB 1.559 42.130 40.800 -0.382 0.000 1.267 68 D HN 0.658 nan 8.370 nan 0.000 0.532 69 C N 3.690 122.541 119.300 -0.748 0.000 2.481 69 C HA 0.819 5.264 4.460 -0.025 0.000 0.324 69 C C -1.141 173.749 174.990 -0.167 0.000 1.170 69 C CA -0.226 58.502 59.018 -0.484 0.000 1.361 69 C CB 0.043 27.526 27.740 -0.427 0.000 1.977 69 C HN 0.623 nan 8.230 nan 0.000 0.459 70 S N 4.798 120.449 115.700 -0.081 0.000 2.546 70 S HA 0.570 5.025 4.470 -0.025 0.000 0.272 70 S C -0.673 173.890 174.600 -0.062 0.000 1.140 70 S CA -0.519 57.670 58.200 -0.018 0.000 0.920 70 S CB 1.165 64.406 63.200 0.068 0.000 1.083 70 S HN 0.970 nan 8.310 nan 0.000 0.476 71 N N 0.012 118.635 118.700 -0.129 0.000 2.714 71 N HA -0.112 4.613 4.740 -0.025 0.000 0.253 71 N C -1.067 174.369 175.510 -0.123 0.000 1.024 71 N CA 0.784 53.753 53.050 -0.135 0.000 0.726 71 N CB -1.121 37.306 38.487 -0.101 0.000 0.908 71 N HN 0.670 nan 8.380 nan 0.000 0.542 72 V N 0.432 120.241 119.914 -0.174 0.000 2.789 72 V HA 0.458 4.563 4.120 -0.025 0.000 0.311 72 V C 0.425 176.314 176.094 -0.343 0.000 1.073 72 V CA -0.854 61.297 62.300 -0.248 0.000 0.921 72 V CB 2.832 34.449 31.823 -0.344 0.000 1.009 72 V HN 0.275 nan 8.190 nan 0.000 0.426 73 R N 3.171 123.501 120.500 -0.284 0.000 2.387 73 R HA 0.587 4.912 4.340 -0.025 0.000 0.314 73 R C -1.680 174.511 176.300 -0.181 0.000 0.958 73 R CA -0.423 55.543 56.100 -0.223 0.000 0.846 73 R CB 0.955 31.200 30.300 -0.092 0.000 1.147 73 R HN 0.561 nan 8.270 nan 0.000 0.447 74 F N 3.272 123.266 119.950 0.074 0.000 2.405 74 F HA 0.290 4.806 4.527 -0.019 0.000 0.355 74 F C 0.172 176.067 175.800 0.159 0.000 1.121 74 F CA -0.426 57.706 58.000 0.221 0.000 1.112 74 F CB 1.567 40.762 39.000 0.325 0.000 1.126 74 F HN 0.357 nan 8.300 nan 0.000 0.481 75 E N 2.492 122.880 120.200 0.313 0.000 2.165 75 E HA 0.552 4.887 4.350 -0.025 0.000 0.266 75 E C -0.082 176.546 176.600 0.046 0.000 0.889 75 E CA -0.904 55.594 56.400 0.163 0.000 0.756 75 E CB 1.828 31.604 29.700 0.127 0.000 1.131 75 E HN 0.783 nan 8.360 nan 0.000 0.411 76 A N 1.772 124.569 122.820 -0.039 0.000 2.745 76 A HA -0.224 4.081 4.320 -0.025 0.000 0.296 76 A C 0.020 177.394 177.584 -0.350 0.000 1.500 76 A CA 0.398 52.274 52.037 -0.270 0.000 0.766 76 A CB -2.398 16.257 19.000 -0.576 0.000 1.030 76 A HN 0.636 nan 8.150 nan 0.000 0.489 77 C N 0.312 119.482 119.300 -0.218 0.000 2.364 77 C HA 0.646 5.091 4.460 -0.025 0.000 0.356 77 C C 0.530 175.159 174.990 -0.601 0.000 1.201 77 C CA -0.265 58.498 59.018 -0.424 0.000 2.227 77 C CB 1.341 28.728 27.740 -0.588 0.000 2.387 77 C HN 0.687 nan 8.230 nan 0.000 0.546 78 D N 0.584 120.638 120.400 -0.576 0.000 2.427 78 D HA 0.365 4.990 4.640 -0.025 0.000 0.226 78 D C -0.489 175.551 176.300 -0.433 0.000 1.076 78 D CA -0.305 53.469 54.000 -0.377 0.000 0.849 78 D CB 0.231 40.939 40.800 -0.153 0.000 1.052 78 D HN 0.531 nan 8.370 nan 0.000 0.515 79 F N 1.173 121.088 119.950 -0.057 0.000 2.735 79 F HA 0.189 4.699 4.527 -0.028 0.000 0.304 79 F C 1.144 176.815 175.800 -0.214 0.000 1.119 79 F CA -0.759 57.127 58.000 -0.190 0.000 1.280 79 F CB 0.574 39.436 39.000 -0.231 0.000 0.994 79 F HN 0.090 nan 8.300 nan 0.000 0.520 80 S N 1.316 117.007 115.700 -0.015 0.000 2.626 80 S HA -0.120 4.335 4.470 -0.025 0.000 0.303 80 S C 0.763 175.304 174.600 -0.099 0.000 1.256 80 S CA 0.440 58.615 58.200 -0.042 0.000 1.069 80 S CB -0.309 62.871 63.200 -0.033 0.000 0.807 80 S HN 0.729 nan 8.310 nan 0.000 0.500 81 N N -0.830 117.798 118.700 -0.120 0.000 2.815 81 N HA -0.176 4.549 4.740 -0.025 0.000 0.247 81 N C -0.255 175.095 175.510 -0.267 0.000 1.030 81 N CA 0.500 53.449 53.050 -0.169 0.000 0.881 81 N CB -1.329 37.076 38.487 -0.136 0.000 1.134 81 N HN 0.350 nan 8.380 nan 0.000 0.582 82 V N 1.353 121.050 119.914 -0.360 0.000 2.673 82 V HA -0.046 4.059 4.120 -0.025 0.000 0.303 82 V C 0.834 176.548 176.094 -0.633 0.000 1.046 82 V CA 0.711 62.662 62.300 -0.582 0.000 1.126 82 V CB 0.963 32.246 31.823 -0.900 0.000 0.934 82 V HN 0.114 nan 8.190 nan 0.000 0.487 83 E N 4.816 124.655 120.200 -0.602 0.000 2.081 83 E HA 0.174 4.509 4.350 -0.025 0.000 0.276 83 E C -0.891 175.482 176.600 -0.378 0.000 0.950 83 E CA -0.246 55.898 56.400 -0.426 0.000 0.776 83 E CB 0.878 30.401 29.700 -0.295 0.000 1.094 83 E HN 0.638 nan 8.360 nan 0.000 0.402 84 W N 4.860 126.021 121.300 -0.231 0.000 1.788 84 W HA 0.262 4.915 4.660 -0.012 0.000 0.318 84 W C -0.561 175.995 176.519 0.062 0.000 0.785 84 W CA -0.802 56.484 57.345 -0.097 0.000 2.625 84 W CB 0.038 29.414 29.460 -0.141 0.000 2.210 84 W HN 0.399 nan 8.180 nan 0.000 0.591 85 L N 1.728 123.085 121.223 0.223 0.000 2.462 85 L HA 0.035 4.360 4.340 -0.025 0.000 0.272 85 L C 1.411 178.431 176.870 0.250 0.000 1.166 85 L CA 0.484 55.445 54.840 0.202 0.000 0.880 85 L CB 0.080 42.204 42.059 0.107 0.000 1.142 85 L HN 0.166 nan 8.230 nan 0.000 0.473 86 S N 1.041 116.912 115.700 0.286 0.000 3.641 86 S HA -0.156 4.299 4.470 -0.025 0.000 0.346 86 S C 0.703 175.475 174.600 0.287 0.000 1.074 86 S CA 0.483 58.852 58.200 0.283 0.000 1.026 86 S CB -1.443 61.872 63.200 0.191 0.000 0.908 86 S HN 1.060 nan 8.310 nan 0.000 0.479 87 G N 0.730 109.761 108.800 0.384 0.000 2.634 87 G HA2 0.505 4.450 3.960 -0.025 0.000 0.255 87 G HA3 0.505 4.450 3.960 -0.025 0.000 0.255 87 G C -0.256 174.752 174.900 0.180 0.000 1.205 87 G CA 0.261 45.510 45.100 0.248 0.000 0.884 87 G HN 0.581 nan 8.290 nan 0.000 0.549 88 S N -0.703 114.873 115.700 -0.208 0.000 2.561 88 S HA 0.715 5.170 4.470 -0.025 0.000 0.303 88 S C -1.425 172.943 174.600 -0.387 0.000 1.110 88 S CA -0.709 57.443 58.200 -0.080 0.000 1.034 88 S CB 0.384 63.531 63.200 -0.088 0.000 1.010 88 S HN 0.336 nan 8.310 nan 0.000 0.482 89 F N 4.395 124.468 119.950 0.204 0.000 2.536 89 F HA 0.420 4.932 4.527 -0.026 0.000 0.322 89 F C 0.122 176.051 175.800 0.216 0.000 1.144 89 F CA -0.679 57.428 58.000 0.179 0.000 0.924 89 F CB 1.768 40.924 39.000 0.260 0.000 1.181 89 F HN 0.649 nan 8.300 nan 0.000 0.438 90 H N 3.998 123.167 119.070 0.165 0.000 2.840 90 H HA 0.434 4.975 4.556 -0.025 0.000 0.340 90 H C -0.191 175.171 175.328 0.057 0.000 1.004 90 H CA -0.825 55.288 56.048 0.107 0.000 1.288 90 H CB 0.934 30.731 29.762 0.059 0.000 1.607 90 H HN 0.816 nan 8.280 nan 0.000 0.522 91 R N 2.584 122.926 120.500 -0.264 0.000 3.209 91 R HA -0.125 4.200 4.340 -0.025 0.000 0.252 91 R C -1.311 174.882 176.300 -0.179 0.000 0.958 91 R CA 0.528 56.450 56.100 -0.296 0.000 0.651 91 R CB -1.688 28.311 30.300 -0.501 0.000 1.142 91 R HN 0.203 nan 8.270 nan 0.000 0.441 92 V N 0.511 120.358 119.914 -0.111 0.000 2.604 92 V HA 0.415 4.520 4.120 -0.025 0.000 0.305 92 V C 0.485 176.438 176.094 -0.234 0.000 1.043 92 V CA -0.513 61.687 62.300 -0.166 0.000 0.888 92 V CB 2.431 34.221 31.823 -0.055 0.000 0.995 92 V HN 0.247 nan 8.190 nan 0.000 0.429 93 T N 4.974 119.365 114.554 -0.271 0.000 2.792 93 T HA 0.619 4.954 4.350 -0.025 0.000 0.280 93 T C -0.782 173.786 174.700 -0.220 0.000 0.990 93 T CA -0.072 61.898 62.100 -0.216 0.000 0.960 93 T CB 0.604 69.405 68.868 -0.112 0.000 0.939 93 T HN 0.307 nan 8.240 nan 0.000 0.439 94 F N 3.427 123.329 119.950 -0.081 0.000 2.361 94 F HA 0.548 5.061 4.527 -0.025 0.000 0.364 94 F C -0.121 175.741 175.800 0.103 0.000 1.120 94 F CA -1.029 57.049 58.000 0.130 0.000 1.102 94 F CB 0.990 40.041 39.000 0.085 0.000 1.183 94 F HN 0.252 nan 8.300 nan 0.000 0.476 95 L N 5.013 126.402 121.223 0.277 0.000 2.325 95 L HA 0.550 4.875 4.340 -0.025 0.000 0.281 95 L C 0.427 177.395 176.870 0.163 0.000 1.004 95 L CA -0.559 54.386 54.840 0.174 0.000 0.823 95 L CB 0.993 43.116 42.059 0.107 0.000 1.236 95 L HN 0.651 nan 8.230 nan 0.000 0.415 96 R N 2.483 123.067 120.500 0.139 0.000 3.416 96 R HA -0.195 4.130 4.340 -0.025 0.000 0.263 96 R C -0.546 175.805 176.300 0.085 0.000 1.053 96 R CA 0.791 56.949 56.100 0.097 0.000 0.705 96 R CB -2.395 27.940 30.300 0.059 0.000 1.124 96 R HN 0.579 nan 8.270 nan 0.000 0.444 97 C N 0.512 119.907 119.300 0.158 0.000 2.370 97 C HA 0.275 4.720 4.460 -0.025 0.000 0.354 97 C C 0.989 176.039 174.990 0.100 0.000 1.218 97 C CA -0.967 58.127 59.018 0.126 0.000 2.154 97 C CB 1.214 29.143 27.740 0.315 0.000 2.391 97 C HN 0.363 nan 8.230 nan 0.000 0.540 98 N N 2.105 120.810 118.700 0.009 0.000 2.415 98 N HA 0.277 5.002 4.740 -0.025 0.000 0.246 98 N C -0.247 175.306 175.510 0.071 0.000 1.078 98 N CA -0.010 53.056 53.050 0.026 0.000 0.942 98 N CB 0.208 38.682 38.487 -0.022 0.000 1.140 98 N HN 0.638 nan 8.380 nan 0.000 0.501 99 L N 2.188 123.483 121.223 0.121 0.000 2.965 99 L HA 0.218 4.543 4.340 -0.025 0.000 0.254 99 L C 0.289 177.205 176.870 0.077 0.000 1.220 99 L CA -0.211 54.717 54.840 0.146 0.000 1.023 99 L CB 0.128 42.324 42.059 0.229 0.000 1.355 99 L HN 0.322 nan 8.230 nan 0.000 0.545 100 T N 0.998 115.587 114.554 0.059 0.000 2.793 100 T HA 0.199 4.534 4.350 -0.025 0.000 0.289 100 T C 1.316 176.050 174.700 0.056 0.000 0.956 100 T CA 1.046 63.190 62.100 0.074 0.000 1.177 100 T CB 0.709 69.631 68.868 0.089 0.000 0.897 100 T HN 0.652 nan 8.240 nan 0.000 0.533 101 G N 3.733 112.584 108.800 0.086 0.000 2.168 101 G HA2 -0.298 3.647 3.960 -0.025 0.000 0.263 101 G HA3 -0.298 3.647 3.960 -0.025 0.000 0.263 101 G C 0.379 175.222 174.900 -0.095 0.000 0.977 101 G CA 0.276 45.385 45.100 0.015 0.000 0.659 101 G HN 0.797 nan 8.290 nan 0.000 0.533 102 T N 0.951 115.438 114.554 -0.112 0.000 2.888 102 T HA 0.323 4.658 4.350 -0.025 0.000 0.301 102 T C 0.366 174.886 174.700 -0.300 0.000 1.001 102 T CA 0.177 62.122 62.100 -0.257 0.000 1.147 102 T CB 1.005 69.730 68.868 -0.237 0.000 0.931 102 T HN 0.323 nan 8.240 nan 0.000 0.541 103 N N 2.220 120.698 118.700 -0.370 0.000 2.527 103 N HA 0.240 4.965 4.740 -0.025 0.000 0.236 103 N C -0.665 174.711 175.510 -0.223 0.000 0.999 103 N CA -0.757 52.142 53.050 -0.253 0.000 0.935 103 N CB 0.034 38.409 38.487 -0.186 0.000 1.132 103 N HN 0.456 nan 8.380 nan 0.000 0.511 104 F N 1.223 121.057 119.950 -0.193 0.000 2.639 104 F HA 0.388 4.901 4.527 -0.023 0.000 0.300 104 F C 1.486 177.347 175.800 0.102 0.000 1.109 104 F CA -0.557 57.456 58.000 0.022 0.000 1.335 104 F CB -0.203 38.746 39.000 -0.084 0.000 1.014 104 F HN 0.392 nan 8.300 nan 0.000 0.537 105 A N 0.460 123.396 122.820 0.193 0.000 2.587 105 A HA 0.014 4.319 4.320 -0.025 0.000 0.235 105 A C 1.176 178.932 177.584 0.286 0.000 1.044 105 A CA 0.620 52.788 52.037 0.218 0.000 0.754 105 A CB -0.213 18.892 19.000 0.176 0.000 0.968 105 A HN 0.634 nan 8.150 nan 0.000 0.509 106 D N 0.247 120.836 120.400 0.316 0.000 3.046 106 D HA -0.141 4.484 4.640 -0.025 0.000 0.210 106 D C 0.239 176.748 176.300 0.349 0.000 1.124 106 D CA 1.614 55.791 54.000 0.295 0.000 0.986 106 D CB -1.488 39.447 40.800 0.224 0.000 1.118 106 D HN 0.552 nan 8.370 nan 0.000 0.416 107 S N -0.818 115.135 115.700 0.421 0.000 2.614 107 S HA 0.369 4.824 4.470 -0.025 0.000 0.265 107 S C 0.012 174.914 174.600 0.503 0.000 1.303 107 S CA -0.215 58.319 58.200 0.556 0.000 1.000 107 S CB 0.776 64.442 63.200 0.777 0.000 0.935 107 S HN 0.128 nan 8.310 nan 0.000 0.551 108 Y N 1.003 121.558 120.300 0.425 0.000 2.331 108 Y HA 0.538 5.073 4.550 -0.026 0.000 0.338 108 Y C -0.169 176.026 175.900 0.491 0.000 0.992 108 Y CA -0.650 57.681 58.100 0.384 0.000 1.121 108 Y CB 0.880 39.491 38.460 0.251 0.000 1.184 108 Y HN 0.380 nan 8.280 nan 0.000 0.469 112 C N 0.990 120.293 119.300 0.004 0.000 2.507 112 C HA 0.757 5.202 4.460 -0.025 0.000 0.319 112 C C -0.268 174.621 174.990 -0.168 0.000 1.208 112 C CA -0.702 58.256 59.018 -0.100 0.000 1.619 112 C CB 1.586 29.260 27.740 -0.110 0.000 2.230 112 C HN 0.510 nan 8.230 nan 0.000 0.492 113 L N 2.632 123.700 121.223 -0.258 0.000 2.385 113 L HA 0.734 5.059 4.340 -0.025 0.000 0.273 113 L C -1.518 175.128 176.870 -0.373 0.000 0.990 113 L CA -0.071 54.642 54.840 -0.211 0.000 0.821 113 L CB 0.801 42.809 42.059 -0.085 0.000 1.279 113 L HN 0.590 nan 8.230 nan 0.000 0.412 114 F N 3.666 123.475 119.950 -0.237 0.000 2.347 114 F HA 0.484 4.995 4.527 -0.027 0.000 0.366 114 F C 0.150 175.913 175.800 -0.061 0.000 1.107 114 F CA -0.411 57.532 58.000 -0.094 0.000 1.058 114 F CB 1.355 40.198 39.000 -0.261 0.000 1.236 114 F HN 0.496 nan 8.300 nan 0.000 0.456 115 E N 2.897 123.180 120.200 0.139 0.000 2.155 115 E HA 0.212 4.547 4.350 -0.025 0.000 0.264 115 E C -0.666 176.000 176.600 0.111 0.000 0.886 115 E CA -0.398 56.043 56.400 0.068 0.000 0.752 115 E CB 0.903 30.611 29.700 0.014 0.000 1.133 115 E HN 0.599 nan 8.360 nan 0.000 0.414 116 D N 2.465 122.924 120.400 0.099 0.000 2.772 116 D HA -0.176 4.449 4.640 -0.025 0.000 0.233 116 D C -1.042 175.330 176.300 0.120 0.000 1.143 116 D CA 0.510 54.565 54.000 0.092 0.000 0.700 116 D CB -1.428 39.413 40.800 0.068 0.000 1.076 116 D HN 0.352 nan 8.370 nan 0.000 0.430 120 D N 0.065 120.393 120.400 -0.119 0.000 2.488 120 D HA 0.322 4.947 4.640 -0.025 0.000 0.238 120 D C 0.820 176.934 176.300 -0.311 0.000 1.138 120 D CA 1.331 55.099 54.000 -0.386 0.000 0.873 120 D CB -0.142 40.300 40.800 -0.596 0.000 1.183 120 D HN 0.491 nan 8.370 nan 0.000 0.458 121 Y N -1.909 118.374 120.300 -0.028 0.000 4.916 121 Y HA -0.338 4.198 4.550 -0.023 0.000 0.247 121 Y C 0.962 176.798 175.900 -0.107 0.000 0.962 121 Y CA 0.259 58.322 58.100 -0.061 0.000 1.933 121 Y CB -1.927 36.498 38.460 -0.058 0.000 1.451 121 Y HN 0.481 nan 8.280 nan 0.000 0.539 122 A N 1.010 123.812 122.820 -0.031 0.000 2.531 122 A HA 0.428 4.733 4.320 -0.025 0.000 0.236 122 A C 0.632 178.031 177.584 -0.308 0.000 1.062 122 A CA 0.760 52.706 52.037 -0.151 0.000 0.760 122 A CB 0.505 19.427 19.000 -0.130 0.000 0.995 122 A HN 0.452 nan 8.150 nan 0.000 0.501 123 S N 0.875 116.333 115.700 -0.403 0.000 2.449 123 S HA 0.659 5.114 4.470 -0.025 0.000 0.310 123 S C -0.573 173.641 174.600 -0.644 0.000 1.096 123 S CA -0.510 57.442 58.200 -0.413 0.000 1.095 123 S CB -0.010 63.062 63.200 -0.213 0.000 1.007 123 S HN 0.489 nan 8.310 nan 0.000 0.474 124 F N 2.841 122.589 119.950 -0.336 0.000 2.791 124 F HA 0.403 4.917 4.527 -0.021 0.000 0.308 124 F C 1.018 176.672 175.800 -0.243 0.000 1.138 124 F CA -0.723 57.121 58.000 -0.260 0.000 1.294 124 F CB 0.378 39.103 39.000 -0.459 0.000 0.975 124 F HN 0.317 nan 8.300 nan 0.000 0.512 125 R N 0.399 120.848 120.500 -0.084 0.000 2.504 125 R HA 0.034 4.359 4.340 -0.025 0.000 0.291 125 R C 0.107 176.419 176.300 0.019 0.000 0.974 125 R CA 0.517 56.534 56.100 -0.139 0.000 1.077 125 R CB -0.294 29.923 30.300 -0.138 0.000 0.926 125 R HN 0.394 nan 8.270 nan 0.000 0.407 126 F N -1.115 118.875 119.950 0.067 0.000 3.006 126 F HA -0.326 4.185 4.527 -0.026 0.000 0.289 126 F C 0.900 176.678 175.800 -0.036 0.000 0.772 126 F CA 0.528 58.542 58.000 0.024 0.000 1.162 126 F CB -1.771 37.277 39.000 0.081 0.000 1.382 126 F HN 0.684 nan 8.300 nan 0.000 0.406 127 A N 0.500 123.336 122.820 0.026 0.000 2.406 127 A HA 0.436 4.741 4.320 -0.025 0.000 0.243 127 A C 0.500 177.941 177.584 -0.239 0.000 1.082 127 A CA 0.061 52.079 52.037 -0.032 0.000 0.786 127 A CB 0.311 19.326 19.000 0.026 0.000 1.029 127 A HN 0.343 nan 8.150 nan 0.000 0.495 128 N N 0.679 119.231 118.700 -0.247 0.000 2.443 128 N HA 0.458 5.183 4.740 -0.025 0.000 0.269 128 N C -1.999 173.577 175.510 0.110 0.000 0.985 128 N CA -0.208 52.660 53.050 -0.305 0.000 0.921 128 N CB 0.557 38.489 38.487 -0.925 0.000 1.195 128 N HN 0.303 nan 8.380 nan 0.000 0.492 129 F N 1.782 121.790 119.950 0.098 0.000 2.443 129 F HA 0.434 4.945 4.527 -0.027 0.000 0.335 129 F C 0.549 176.472 175.800 0.205 0.000 1.104 129 F CA -1.280 56.830 58.000 0.183 0.000 1.013 129 F CB 1.232 40.383 39.000 0.251 0.000 1.136 129 F HN 0.412 nan 8.300 nan 0.000 0.470 130 N N 3.907 122.833 118.700 0.376 0.000 2.558 130 N HA 0.380 5.105 4.740 -0.025 0.000 0.285 130 N C -1.103 174.536 175.510 0.216 0.000 1.112 130 N CA -0.363 52.855 53.050 0.280 0.000 0.857 130 N CB 0.677 39.307 38.487 0.239 0.000 1.376 130 N HN 0.636 nan 8.380 nan 0.000 0.526 131 L N 1.554 122.891 121.223 0.190 0.000 3.386 131 L HA -0.181 4.144 4.340 -0.025 0.000 0.686 131 L C -1.345 175.568 176.870 0.072 0.000 1.220 131 L CA 0.159 55.071 54.840 0.119 0.000 1.165 131 L CB -1.132 40.994 42.059 0.112 0.000 1.730 131 L HN 0.260 nan 8.230 nan 0.000 0.889 132 V N 0.732 120.660 119.914 0.023 0.000 2.531 132 V HA 0.450 4.555 4.120 -0.025 0.000 0.301 132 V C -0.095 175.977 176.094 -0.037 0.000 1.034 132 V CA -0.484 61.742 62.300 -0.122 0.000 0.865 132 V CB 2.118 33.655 31.823 -0.477 0.000 0.995 132 V HN 0.444 nan 8.190 nan 0.000 0.424 133 H N 4.383 123.351 119.070 -0.171 0.000 2.609 133 H HA 0.588 5.129 4.556 -0.024 0.000 0.344 133 H C -1.760 173.490 175.328 -0.130 0.000 1.040 133 H CA -0.783 55.234 56.048 -0.052 0.000 1.216 133 H CB 1.304 31.089 29.762 0.039 0.000 1.529 133 H HN 0.528 nan 8.280 nan 0.000 0.519 134 F N 3.714 123.748 119.950 0.140 0.000 2.411 134 F HA 0.216 4.727 4.527 -0.027 0.000 0.352 134 F C 0.201 175.960 175.800 -0.068 0.000 1.123 134 F CA -0.708 57.303 58.000 0.019 0.000 1.044 134 F CB 1.199 40.167 39.000 -0.053 0.000 1.135 134 F HN 0.495 nan 8.300 nan 0.000 0.461 135 N N 3.182 121.869 118.700 -0.022 0.000 2.448 135 N HA 0.208 4.933 4.740 -0.025 0.000 0.279 135 N C -0.699 174.831 175.510 0.033 0.000 1.025 135 N CA -0.422 52.586 53.050 -0.070 0.000 0.898 135 N CB 1.081 39.385 38.487 -0.304 0.000 1.303 135 N HN 0.680 nan 8.380 nan 0.000 0.495 136 Q N 0.216 120.049 119.800 0.055 0.000 2.475 136 Q HA -0.166 4.159 4.340 -0.025 0.000 0.280 136 Q C -0.868 175.176 176.000 0.073 0.000 1.234 136 Q CA 0.922 56.756 55.803 0.053 0.000 0.873 136 Q CB -1.759 27.004 28.738 0.043 0.000 1.256 136 Q HN 0.573 nan 8.270 nan 0.000 0.475 137 T N 0.360 114.973 114.554 0.098 0.000 2.797 137 T HA 0.421 4.756 4.350 -0.025 0.000 0.279 137 T C -0.085 174.657 174.700 0.070 0.000 0.991 137 T CA -0.693 61.484 62.100 0.128 0.000 0.979 137 T CB 1.518 70.535 68.868 0.249 0.000 0.943 137 T HN 0.193 nan 8.240 nan 0.000 0.444 138 R N 3.215 123.745 120.500 0.050 0.000 2.267 138 R HA 0.365 4.690 4.340 -0.025 0.000 0.319 138 R C -0.290 176.003 176.300 -0.012 0.000 1.067 138 R CA -0.130 55.971 56.100 0.003 0.000 0.936 138 R CB 0.110 30.403 30.300 -0.011 0.000 1.006 138 R HN 0.584 nan 8.270 nan 0.000 0.452 139 L N 5.256 126.457 121.223 -0.037 0.000 3.347 139 L HA 0.242 4.566 4.340 -0.025 0.000 0.306 139 L C -0.703 176.133 176.870 -0.058 0.000 1.301 139 L CA -0.469 54.355 54.840 -0.027 0.000 0.985 139 L CB 1.471 43.533 42.059 0.005 0.000 1.400 139 L HN 0.372 nan 8.230 nan 0.000 0.601 140 V N 0.935 120.770 119.914 -0.132 0.000 2.585 140 V HA -0.052 4.053 4.120 -0.025 0.000 0.296 140 V C 1.343 177.295 176.094 -0.237 0.000 1.035 140 V CA 0.394 62.600 62.300 -0.158 0.000 1.084 140 V CB 0.791 32.500 31.823 -0.189 0.000 0.953 140 V HN 0.620 nan 8.190 nan 0.000 0.483 141 E N 1.758 121.906 120.200 -0.086 0.000 2.722 141 E HA -0.212 4.123 4.350 -0.025 0.000 0.265 141 E C 0.647 177.252 176.600 0.007 0.000 1.081 141 E CA 0.518 56.917 56.400 -0.000 0.000 0.781 141 E CB -0.573 29.194 29.700 0.112 0.000 1.372 141 E HN 0.988 nan 8.360 nan 0.000 0.423 142 S N -0.217 115.474 115.700 -0.016 0.000 2.624 142 S HA 0.324 4.779 4.470 -0.025 0.000 0.263 142 S C 0.116 174.678 174.600 -0.063 0.000 1.287 142 S CA -0.602 57.576 58.200 -0.037 0.000 0.990 142 S CB 1.534 64.741 63.200 0.013 0.000 0.950 142 S HN 0.177 nan 8.310 nan 0.000 0.561 143 E N 0.569 120.636 120.200 -0.221 0.000 2.182 143 E HA 0.339 4.674 4.350 -0.025 0.000 0.258 143 E C -1.498 174.804 176.600 -0.498 0.000 0.879 143 E CA -0.160 56.096 56.400 -0.240 0.000 0.754 143 E CB 1.137 30.725 29.700 -0.187 0.000 1.162 143 E HN 0.681 nan 8.360 nan 0.000 0.419 144 F N 2.263 121.929 119.950 -0.474 0.000 2.893 144 F HA 0.244 4.756 4.527 -0.024 0.000 0.340 144 F C 0.164 175.683 175.800 -0.468 0.000 1.300 144 F CA -0.706 56.879 58.000 -0.691 0.000 1.227 144 F CB 0.189 38.158 39.000 -1.719 0.000 1.044 144 F HN 0.348 nan 8.300 nan 0.000 0.512 145 F N 1.776 121.523 119.950 -0.338 0.000 2.438 145 F HA 0.226 4.738 4.527 -0.024 0.000 0.356 145 F C 1.228 176.774 175.800 -0.424 0.000 1.099 145 F CA -0.325 57.478 58.000 -0.328 0.000 1.185 145 F CB 0.333 39.110 39.000 -0.372 0.000 1.115 145 F HN 0.382 nan 8.300 nan 0.000 0.526 146 E N 3.233 122.875 120.200 -0.930 0.000 2.228 146 E HA -0.175 4.160 4.350 -0.025 0.000 0.213 146 E C -1.423 174.977 176.600 -0.333 0.000 1.282 146 E CA -0.091 55.901 56.400 -0.680 0.000 0.707 146 E CB -0.649 28.586 29.700 -0.775 0.000 1.150 146 E HN 0.397 nan 8.360 nan 0.000 0.362 147 V N 1.767 121.526 119.914 -0.259 0.000 2.465 147 V HA 0.214 4.319 4.120 -0.025 0.000 0.279 147 V C 0.692 176.733 176.094 -0.088 0.000 1.045 147 V CA 0.013 62.183 62.300 -0.217 0.000 0.938 147 V CB 1.857 33.500 31.823 -0.300 0.000 0.986 147 V HN 0.260 nan 8.190 nan 0.000 0.467 148 T N 6.593 121.079 114.554 -0.114 0.000 2.744 148 T HA 0.473 4.808 4.350 -0.025 0.000 0.291 148 T C -0.423 174.301 174.700 0.040 0.000 0.957 148 T CA -0.194 61.858 62.100 -0.080 0.000 1.002 148 T CB 0.263 69.082 68.868 -0.081 0.000 0.919 148 T HN 0.800 nan 8.240 nan 0.000 0.468 153 L N 5.456 126.668 121.223 -0.019 0.000 2.408 153 L HA 0.718 5.043 4.340 -0.025 0.000 0.268 153 L C -1.376 175.607 176.870 0.187 0.000 0.986 153 L CA -0.769 54.067 54.840 -0.007 0.000 0.820 153 L CB 2.070 44.030 42.059 -0.163 0.000 1.303 153 L HN 0.534 nan 8.230 nan 0.000 0.411 154 L N 3.139 124.439 121.223 0.128 0.000 2.409 154 L HA 0.504 4.829 4.340 -0.025 0.000 0.272 154 L C -0.538 176.404 176.870 0.120 0.000 0.980 154 L CA -0.255 54.677 54.840 0.154 0.000 0.826 154 L CB 2.107 44.140 42.059 -0.043 0.000 1.268 154 L HN 0.595 nan 8.230 nan 0.000 0.407 155 E N 2.435 122.734 120.200 0.165 0.000 2.292 155 E HA 0.729 5.064 4.350 -0.025 0.000 0.272 155 E C -0.027 176.621 176.600 0.080 0.000 0.881 155 E CA -0.775 55.697 56.400 0.121 0.000 0.754 155 E CB 2.090 31.899 29.700 0.183 0.000 1.201 155 E HN 0.742 nan 8.360 nan 0.000 0.425 156 A N 1.151 123.996 122.820 0.041 0.000 2.860 156 A HA -0.199 4.106 4.320 -0.025 0.000 0.267 156 A C -0.052 177.539 177.584 0.012 0.000 1.421 156 A CA 0.824 52.876 52.037 0.025 0.000 0.831 156 A CB -2.543 16.480 19.000 0.039 0.000 1.041 156 A HN 0.645 nan 8.150 nan 0.000 0.623 157 C N 0.393 119.685 119.300 -0.013 0.000 2.366 157 C HA 0.614 5.059 4.460 -0.025 0.000 0.345 157 C C 0.503 175.454 174.990 -0.064 0.000 1.209 157 C CA -0.443 58.555 59.018 -0.034 0.000 2.050 157 C CB 1.281 28.979 27.740 -0.070 0.000 2.359 157 C HN 0.626 nan 8.230 nan 0.000 0.527 158 D N 1.846 122.216 120.400 -0.050 0.000 2.347 158 D HA 0.270 4.895 4.640 -0.025 0.000 0.235 158 D C 0.241 176.503 176.300 -0.063 0.000 1.149 158 D CA -0.016 53.954 54.000 -0.050 0.000 0.850 158 D CB 0.616 41.393 40.800 -0.039 0.000 1.061 158 D HN 0.516 nan 8.370 nan 0.000 0.487 159 L N 2.813 123.995 121.223 -0.068 0.000 2.700 159 L HA 0.131 4.456 4.340 -0.025 0.000 0.234 159 L C 0.794 177.668 176.870 0.006 0.000 1.156 159 L CA -0.138 54.651 54.840 -0.085 0.000 0.946 159 L CB 0.110 41.977 42.059 -0.320 0.000 1.216 159 L HN 0.224 nan 8.230 nan 0.000 0.493 160 T N 1.348 115.918 114.554 0.027 0.000 2.871 160 T HA -0.034 4.301 4.350 -0.025 0.000 0.296 160 T C 0.871 175.597 174.700 0.044 0.000 0.998 160 T CA 0.519 62.645 62.100 0.043 0.000 1.162 160 T CB 0.217 69.088 68.868 0.006 0.000 0.947 160 T HN 0.413 nan 8.240 nan 0.000 0.536 161 E N -0.088 120.160 120.200 0.081 0.000 3.496 161 E HA -0.198 4.137 4.350 -0.025 0.000 0.300 161 E C 0.246 176.919 176.600 0.121 0.000 0.877 161 E CA 0.589 57.051 56.400 0.104 0.000 1.050 161 E CB -1.487 28.261 29.700 0.080 0.000 1.532 161 E HN 0.838 nan 8.360 nan 0.000 0.447 162 S N 0.806 116.593 115.700 0.145 0.000 2.579 162 S HA 0.258 4.713 4.470 -0.025 0.000 0.275 162 S C 0.026 174.781 174.600 0.259 0.000 1.345 162 S CA -0.638 57.677 58.200 0.191 0.000 1.031 162 S CB 1.538 64.906 63.200 0.279 0.000 0.892 162 S HN 0.263 nan 8.310 nan 0.000 0.529 163 N N 1.241 120.023 118.700 0.136 0.000 2.469 163 N HA 0.303 5.028 4.740 -0.025 0.000 0.253 163 N C -1.461 174.082 175.510 0.054 0.000 0.970 163 N CA -0.844 52.300 53.050 0.158 0.000 0.940 163 N CB 0.406 38.953 38.487 0.100 0.000 1.128 163 N HN 0.833 nan 8.380 nan 0.000 0.503 164 W N 3.435 124.841 121.300 0.178 0.000 2.966 164 W HA 0.423 5.069 4.660 -0.024 0.000 0.406 164 W C 0.106 176.672 176.519 0.078 0.000 1.027 164 W CA -0.431 56.996 57.345 0.136 0.000 1.930 164 W CB 0.073 29.602 29.460 0.114 0.000 1.144 164 W HN 0.257 nan 8.180 nan 0.000 0.626 165 L N 2.363 123.734 121.223 0.246 0.000 2.543 165 L HA -0.122 4.202 4.340 -0.025 0.000 0.285 165 L C 0.823 177.564 176.870 -0.215 0.000 1.236 165 L CA 0.552 55.469 54.840 0.127 0.000 0.871 165 L CB 0.114 42.333 42.059 0.268 0.000 1.121 165 L HN 0.229 nan 8.230 nan 0.000 0.501 166 N N -0.053 118.556 118.700 -0.152 0.000 2.800 166 N HA -0.157 4.568 4.740 -0.025 0.000 0.250 166 N C -0.432 174.708 175.510 -0.616 0.000 1.078 166 N CA 1.400 54.246 53.050 -0.340 0.000 0.804 166 N CB -1.305 36.822 38.487 -0.599 0.000 1.135 166 N HN 0.666 nan 8.380 nan 0.000 0.565 167 T N -0.364 113.888 114.554 -0.503 0.000 2.807 167 T HA 0.412 4.747 4.350 -0.025 0.000 0.279 167 T C 0.087 174.558 174.700 -0.381 0.000 0.993 167 T CA -0.458 61.431 62.100 -0.351 0.000 0.970 167 T CB 2.204 71.116 68.868 0.073 0.000 0.950 167 T HN 0.120 nan 8.240 nan 0.000 0.441 168 S N 3.312 118.814 115.700 -0.329 0.000 2.533 168 S HA 0.414 4.869 4.470 -0.025 0.000 0.282 168 S C 0.027 174.835 174.600 0.346 0.000 1.304 168 S CA -0.474 57.749 58.200 0.039 0.000 1.063 168 S CB -0.288 62.933 63.200 0.035 0.000 0.881 168 S HN 0.461 nan 8.310 nan 0.000 0.493 172 L N 1.100 122.259 121.223 -0.106 0.000 2.439 172 L HA 0.569 4.894 4.340 -0.025 0.000 0.261 172 L C -0.577 176.123 176.870 -0.283 0.000 1.153 172 L CA -0.581 54.071 54.840 -0.314 0.000 0.808 172 L CB 1.259 42.932 42.059 -0.643 0.000 1.126 172 L HN 0.000 nan 8.230 nan 0.000 0.460 173 D N 0.499 120.800 120.400 -0.165 0.000 2.440 173 D HA 0.215 4.840 4.640 -0.025 0.000 0.252 173 D C -0.025 176.355 176.300 0.133 0.000 1.180 173 D CA -0.349 53.617 54.000 -0.056 0.000 0.894 173 D CB 0.791 41.577 40.800 -0.023 0.000 1.111 173 D HN 0.164 nan 8.370 nan 0.000 0.544 174 F N 1.313 121.178 119.950 -0.141 0.000 2.765 174 F HA 0.015 4.528 4.527 -0.023 0.000 0.302 174 F C 2.489 178.291 175.800 0.004 0.000 1.111 174 F CA 0.094 58.040 58.000 -0.090 0.000 1.359 174 F CB -0.567 38.382 39.000 -0.085 0.000 1.097 174 F HN 0.374 nan 8.300 nan 0.000 0.577 175 S N -0.595 115.196 115.700 0.153 0.000 2.442 175 S HA -0.163 4.292 4.470 -0.025 0.000 0.236 175 S C 1.362 175.984 174.600 0.036 0.000 1.007 175 S CA 0.901 59.142 58.200 0.068 0.000 0.965 175 S CB -0.318 62.900 63.200 0.029 0.000 0.773 175 S HN 0.424 nan 8.310 nan 0.000 0.504 176 Q N 0.994 120.822 119.800 0.047 0.000 2.220 176 Q HA 0.345 4.670 4.340 -0.025 0.000 0.205 176 Q C -0.342 175.667 176.000 0.015 0.000 0.865 176 Q CA -0.044 55.776 55.803 0.028 0.000 0.960 176 Q CB 0.150 28.912 28.738 0.039 0.000 1.097 176 Q HN 0.623 nan 8.270 nan 0.000 0.493 177 N N 1.027 119.732 118.700 0.007 0.000 2.653 177 N HA 0.379 5.104 4.740 -0.025 0.000 0.294 177 N C -0.318 175.169 175.510 -0.039 0.000 1.305 177 N CA -0.181 52.849 53.050 -0.034 0.000 0.827 177 N CB 1.776 40.188 38.487 -0.124 0.000 1.415 177 N HN -0.067 nan 8.380 nan 0.000 0.546 178 T N -1.654 112.871 114.554 -0.049 0.000 2.876 178 T HA 0.782 5.116 4.350 -0.025 0.000 0.289 178 T C -0.797 173.900 174.700 -0.005 0.000 1.014 178 T CA -0.766 61.272 62.100 -0.103 0.000 0.986 178 T CB 0.611 69.415 68.868 -0.107 0.000 1.021 178 T HN 0.436 nan 8.240 nan 0.000 0.458 179 F N -0.547 119.294 119.950 -0.182 0.000 2.604 179 F HA 0.620 5.131 4.527 -0.026 0.000 0.316 179 F C 0.285 175.928 175.800 -0.261 0.000 1.136 179 F CA -1.090 56.783 58.000 -0.211 0.000 0.989 179 F CB 1.362 40.223 39.000 -0.231 0.000 1.258 179 F HN 0.574 nan 8.300 nan 0.000 0.451 180 E N 1.500 121.615 120.200 -0.141 0.000 2.340 180 E HA 0.201 4.536 4.350 -0.025 0.000 0.194 180 E C -0.025 176.347 176.600 -0.380 0.000 0.996 180 E CA 0.202 56.452 56.400 -0.249 0.000 0.869 180 E CB 0.402 30.027 29.700 -0.124 0.000 0.835 180 E HN 0.383 nan 8.360 nan 0.000 0.493 181 R N 0.264 120.634 120.500 -0.216 0.000 2.707 181 R HA 0.572 4.897 4.340 -0.025 0.000 0.272 181 R C -1.352 175.007 176.300 0.098 0.000 1.011 181 R CA -0.893 55.118 56.100 -0.148 0.000 0.893 181 R CB 1.922 32.272 30.300 0.083 0.000 1.233 181 R HN -0.046 nan 8.270 nan 0.000 0.464 182 L N -0.186 121.240 121.223 0.338 0.000 2.513 182 L HA 0.450 4.775 4.340 -0.025 0.000 0.261 182 L C -1.112 176.054 176.870 0.493 0.000 0.945 182 L CA -0.023 55.005 54.840 0.313 0.000 0.848 182 L CB 2.693 44.760 42.059 0.015 0.000 1.334 182 L HN 0.593 nan 8.230 nan 0.000 0.407 183 T N 4.906 119.701 114.554 0.402 0.000 2.767 183 T HA 0.765 5.100 4.350 -0.025 0.000 0.284 183 T C -0.903 174.056 174.700 0.433 0.000 0.973 183 T CA -0.001 62.289 62.100 0.317 0.000 0.996 183 T CB 0.392 69.389 68.868 0.214 0.000 0.927 183 T HN 0.440 nan 8.240 nan 0.000 0.456 184 F N -0.689 119.375 119.950 0.190 0.000 2.713 184 F HA 0.733 5.245 4.527 -0.026 0.000 0.311 184 F C -0.718 175.176 175.800 0.156 0.000 1.141 184 F CA -1.315 56.796 58.000 0.186 0.000 0.939 184 F CB 0.873 39.947 39.000 0.123 0.000 1.325 184 F HN 0.269 nan 8.300 nan 0.000 0.453 185 S N 2.652 118.538 115.700 0.309 0.000 2.452 185 S HA 0.323 4.778 4.470 -0.025 0.000 0.284 185 S C -2.025 172.768 174.600 0.321 0.000 1.171 185 S CA -0.904 57.434 58.200 0.230 0.000 1.064 185 S CB 1.397 64.824 63.200 0.378 0.000 0.967 185 S HN 0.524 nan 8.310 nan 0.000 0.484 186 P HA -0.113 nan 4.420 nan 0.000 0.216 186 P C 0.808 178.190 177.300 0.137 0.000 1.150 186 P CA 1.015 64.242 63.100 0.210 0.000 0.843 186 P CB 0.117 31.861 31.700 0.072 0.000 0.787 187 N N -2.380 116.340 118.700 0.033 0.000 2.550 187 N HA -0.078 4.647 4.740 -0.025 0.000 0.186 187 N C 0.569 175.965 175.510 -0.190 0.000 1.110 187 N CA 0.802 53.784 53.050 -0.114 0.000 0.912 187 N CB -0.386 37.963 38.487 -0.229 0.000 0.968 187 N HN 0.300 nan 8.380 nan 0.000 0.448 188 Y N -0.742 119.605 120.300 0.079 0.000 2.531 188 Y HA 0.254 4.789 4.550 -0.024 0.000 0.249 188 Y C 1.400 177.324 175.900 0.040 0.000 1.168 188 Y CA -0.445 57.693 58.100 0.065 0.000 1.226 188 Y CB 0.263 38.778 38.460 0.091 0.000 1.177 188 Y HN -0.075 nan 8.280 nan 0.000 0.527 189 L N -0.672 120.648 121.223 0.161 0.000 2.162 189 L HA 0.114 4.439 4.340 -0.025 0.000 0.205 189 L C 1.240 178.084 176.870 -0.044 0.000 1.086 189 L CA 0.861 55.709 54.840 0.015 0.000 0.778 189 L CB -0.425 41.644 42.059 0.015 0.000 0.928 189 L HN 0.027 nan 8.230 nan 0.000 0.446 190 S N -0.290 115.405 115.700 -0.008 0.000 2.563 190 S HA 0.352 4.807 4.470 -0.025 0.000 0.294 190 S C 1.200 175.781 174.600 -0.032 0.000 1.279 190 S CA 0.629 58.814 58.200 -0.025 0.000 1.069 190 S CB -0.097 63.094 63.200 -0.015 0.000 0.828 190 S HN 0.929 nan 8.310 nan 0.000 0.497 191 G N 2.909 111.679 108.800 -0.050 0.000 2.194 191 G HA2 -0.218 3.727 3.960 -0.025 0.000 0.236 191 G HA3 -0.218 3.727 3.960 -0.025 0.000 0.236 191 G C -0.008 174.837 174.900 -0.092 0.000 0.987 191 G CA 0.175 45.246 45.100 -0.048 0.000 0.635 191 G HN 0.902 nan 8.290 nan 0.000 0.520 195 T N -1.323 113.230 114.554 -0.002 0.000 2.828 195 T HA 0.532 4.867 4.350 -0.025 0.000 0.290 195 T C -1.572 173.114 174.700 -0.023 0.000 1.019 195 T CA -0.647 61.439 62.100 -0.024 0.000 1.031 195 T CB 1.046 69.884 68.868 -0.050 0.000 1.001 195 T HN 0.649 nan 8.240 nan 0.000 0.531 196 P HA -0.124 nan 4.420 nan 0.000 0.216 196 P C 1.487 178.777 177.300 -0.017 0.000 1.153 196 P CA 1.199 64.290 63.100 -0.015 0.000 0.858 196 P CB 0.064 31.755 31.700 -0.015 0.000 0.789 197 E N -0.267 119.910 120.200 -0.038 0.000 2.058 197 E HA -0.258 4.077 4.350 -0.025 0.000 0.194 197 E C 2.043 178.612 176.600 -0.051 0.000 0.997 197 E CA 1.235 57.606 56.400 -0.049 0.000 0.801 197 E CB -0.248 29.401 29.700 -0.085 0.000 0.746 197 E HN 0.284 nan 8.360 nan 0.000 0.450 198 Q N -0.124 119.613 119.800 -0.104 0.000 2.084 198 Q HA -0.139 4.186 4.340 -0.025 0.000 0.202 198 Q C 2.201 178.258 176.000 0.095 0.000 0.978 198 Q CA 1.340 57.085 55.803 -0.097 0.000 0.844 198 Q CB -0.162 28.490 28.738 -0.143 0.000 0.898 198 Q HN 0.337 nan 8.270 nan 0.000 0.426 199 A N 1.106 123.955 122.820 0.048 0.000 1.908 199 A HA -0.201 4.103 4.320 -0.025 0.000 0.218 199 A C 2.006 179.619 177.584 0.049 0.000 1.181 199 A CA 1.241 53.303 52.037 0.042 0.000 0.627 199 A CB -0.564 18.442 19.000 0.011 0.000 0.818 199 A HN 0.260 nan 8.150 nan 0.000 0.445 200 I N -1.452 119.147 120.570 0.048 0.000 2.163 200 I HA -0.240 3.915 4.170 -0.025 0.000 0.243 200 I C 2.400 178.563 176.117 0.076 0.000 1.085 200 I CA 1.715 63.044 61.300 0.048 0.000 1.347 200 I CB -1.560 36.463 38.000 0.039 0.000 1.044 200 I HN 0.602 nan 8.210 nan 0.000 0.408 201 Y N 1.754 122.070 120.300 0.027 0.000 2.128 201 Y HA -0.233 4.302 4.550 -0.024 0.000 0.284 201 Y C 2.517 178.499 175.900 0.137 0.000 1.154 201 Y CA 1.735 59.881 58.100 0.076 0.000 1.149 201 Y CB -0.531 37.974 38.460 0.074 0.000 0.976 201 Y HN 0.030 nan 8.280 nan 0.000 0.505 202 L N -0.084 121.176 121.223 0.062 0.000 2.046 202 L HA -0.232 4.093 4.340 -0.025 0.000 0.208 202 L C 2.833 179.693 176.870 -0.017 0.000 1.077 202 L CA 1.218 56.044 54.840 -0.024 0.000 0.747 202 L CB -1.062 40.973 42.059 -0.041 0.000 0.896 202 L HN 0.373 nan 8.230 nan 0.000 0.432 203 A N -0.947 121.865 122.820 -0.012 0.000 1.902 203 A HA -0.246 4.059 4.320 -0.025 0.000 0.217 203 A C 2.549 180.119 177.584 -0.023 0.000 1.181 203 A CA 2.094 54.131 52.037 0.000 0.000 0.623 203 A CB -0.754 18.248 19.000 0.003 0.000 0.818 203 A HN 0.356 nan 8.150 nan 0.000 0.443 204 S N -0.468 115.190 115.700 -0.069 0.000 2.370 204 S HA -0.083 4.372 4.470 -0.025 0.000 0.226 204 S C 2.164 176.694 174.600 -0.116 0.000 1.033 204 S CA 1.608 59.757 58.200 -0.086 0.000 1.011 204 S CB -0.463 62.681 63.200 -0.093 0.000 0.852 204 S HN 0.831 nan 8.310 nan 0.000 0.457 205 A N 0.955 123.650 122.820 -0.208 0.000 1.972 205 A HA 0.098 4.403 4.320 -0.025 0.000 0.219 205 A C 2.031 179.598 177.584 -0.028 0.000 1.169 205 A CA 1.096 53.050 52.037 -0.139 0.000 0.635 205 A CB -0.610 18.328 19.000 -0.104 0.000 0.810 205 A HN 0.581 nan 8.150 nan 0.000 0.446 206 L N -1.518 119.733 121.223 0.047 0.000 2.551 206 L HA 0.101 4.426 4.340 -0.025 0.000 0.228 206 L C 1.724 178.597 176.870 0.004 0.000 1.153 206 L CA 0.684 55.553 54.840 0.048 0.000 0.851 206 L CB -0.146 41.971 42.059 0.097 0.000 0.959 206 L HN 0.616 nan 8.230 nan 0.000 0.451 207 G N -0.472 108.321 108.800 -0.011 0.000 2.184 207 G HA2 -0.211 3.734 3.960 -0.025 0.000 0.206 207 G HA3 -0.211 3.734 3.960 -0.025 0.000 0.206 207 G C 0.186 175.082 174.900 -0.007 0.000 0.995 207 G CA -0.582 44.511 45.100 -0.012 0.000 0.651 207 G HN 0.125 nan 8.290 nan 0.000 0.511 208 L N 1.402 122.622 121.223 -0.005 0.000 2.453 208 L HA 0.377 4.702 4.340 -0.025 0.000 0.272 208 L C 0.762 177.630 176.870 -0.004 0.000 1.182 208 L CA -0.378 54.461 54.840 -0.003 0.000 0.858 208 L CB 1.256 43.315 42.059 -0.000 0.000 1.120 208 L HN -0.030 nan 8.230 nan 0.000 0.474 209 V N 5.817 125.731 119.914 -0.000 0.000 2.334 209 V HA 0.288 4.393 4.120 -0.025 0.000 0.267 209 V C 0.302 176.398 176.094 0.004 0.000 1.040 209 V CA -0.165 62.137 62.300 0.002 0.000 0.866 209 V CB 0.686 32.511 31.823 0.003 0.000 1.019 209 V HN 0.453 nan 8.190 nan 0.000 0.468 210 I N 4.977 125.551 120.570 0.006 0.000 2.336 210 I HA 0.337 4.491 4.170 -0.025 0.000 0.292 210 I C 1.155 177.278 176.117 0.010 0.000 0.991 210 I CA -0.290 61.015 61.300 0.008 0.000 1.227 210 I CB 1.988 39.994 38.000 0.010 0.000 1.366 210 I HN 0.692 nan 8.210 nan 0.000 0.466 211 T N 0.000 114.559 114.554 0.008 0.000 3.816 211 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 211 T CA 0.000 62.105 62.100 0.009 0.000 1.349 211 T CB 0.000 68.872 68.868 0.006 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658