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 1lo3_1_X DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IFcTSSQTIV HTNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVETEDLGI YYcFQGSHFP DATA SEQUENCE LAFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEXC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 0.001 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 V N 2.433 122.349 119.914 0.002 0.000 2.370 2 V HA 0.468 4.588 4.120 0.000 0.000 0.283 2 V C -0.025 176.067 176.094 -0.003 0.000 1.023 2 V CA -0.636 61.667 62.300 0.005 0.000 0.857 2 V CB 1.118 32.953 31.823 0.019 0.000 0.985 2 V HN 0.389 nan 8.190 nan 0.000 0.443 3 L N 5.717 126.949 121.223 0.016 0.000 2.282 3 L HA 0.546 4.886 4.340 0.000 0.000 0.288 3 L C -0.249 176.640 176.870 0.033 0.000 1.033 3 L CA -0.463 54.393 54.840 0.027 0.000 0.807 3 L CB 1.535 43.618 42.059 0.039 0.000 1.209 3 L HN 0.447 nan 8.230 nan 0.000 0.423 4 M N 2.706 122.325 119.600 0.033 0.000 2.157 4 M HA 0.311 4.791 4.480 0.000 0.000 0.354 4 M C -0.217 176.134 176.300 0.085 0.000 1.170 4 M CA -0.257 55.069 55.300 0.043 0.000 1.060 4 M CB 0.975 33.575 32.600 0.001 0.000 1.615 4 M HN 0.421 nan 8.290 nan 0.000 0.460 5 T N 3.756 118.371 114.554 0.102 0.000 2.779 5 T HA 0.498 4.848 4.350 0.000 0.000 0.280 5 T C -0.045 174.746 174.700 0.151 0.000 0.987 5 T CA -0.653 61.516 62.100 0.116 0.000 0.966 5 T CB 1.495 70.422 68.868 0.099 0.000 0.933 5 T HN 0.485 nan 8.240 nan 0.000 0.442 6 Q N 1.940 121.834 119.800 0.156 0.000 2.312 6 Q HA 0.664 5.004 4.340 0.000 0.000 0.263 6 Q C -0.476 175.625 176.000 0.169 0.000 0.995 6 Q CA -0.828 55.092 55.803 0.195 0.000 0.853 6 Q CB 1.962 30.823 28.738 0.205 0.000 1.300 6 Q HN 0.847 nan 8.270 nan 0.000 0.448 7 T N -0.602 114.072 114.554 0.200 0.000 2.993 7 T HA 0.597 4.947 4.350 0.000 0.000 0.312 7 T C -2.787 172.029 174.700 0.193 0.000 1.115 7 T CA -1.537 60.660 62.100 0.161 0.000 1.027 7 T CB 1.835 70.781 68.868 0.129 0.000 1.116 7 T HN 0.299 nan 8.240 nan 0.000 0.464 8 P HA 0.411 nan 4.420 nan 0.000 0.279 8 P C 0.691 178.041 177.300 0.083 0.000 1.276 8 P CA -0.870 62.284 63.100 0.090 0.000 0.801 8 P CB 1.325 33.065 31.700 0.067 0.000 1.127 9 L N -0.930 120.325 121.223 0.053 0.000 2.465 9 L HA 0.031 4.371 4.340 0.000 0.000 0.224 9 L C 1.225 178.115 176.870 0.033 0.000 1.145 9 L CA 1.098 55.964 54.840 0.042 0.000 0.834 9 L CB -0.181 41.887 42.059 0.016 0.000 0.944 9 L HN 0.427 nan 8.230 nan 0.000 0.451 10 S N 0.101 115.821 115.700 0.034 0.000 2.689 10 S HA 0.420 4.890 4.470 0.000 0.000 0.274 10 S C -1.298 173.334 174.600 0.053 0.000 1.176 10 S CA -0.631 57.592 58.200 0.037 0.000 1.014 10 S CB 1.419 64.617 63.200 -0.004 0.000 1.071 10 S HN 0.024 nan 8.310 nan 0.000 0.478 11 L N 7.193 128.460 121.223 0.073 0.000 2.318 11 L HA 0.690 5.030 4.340 0.000 0.000 0.277 11 L C -2.518 174.406 176.870 0.090 0.000 1.008 11 L CA -1.797 53.085 54.840 0.071 0.000 0.846 11 L CB 1.608 43.699 42.059 0.052 0.000 1.220 11 L HN 0.428 nan 8.230 nan 0.000 0.423 12 P HA 0.300 nan 4.420 nan 0.000 0.282 12 P C -1.053 176.309 177.300 0.104 0.000 1.262 12 P CA -0.117 63.073 63.100 0.149 0.000 0.773 12 P CB 1.497 33.321 31.700 0.206 0.000 0.879 13 V N 0.442 120.409 119.914 0.087 0.000 3.130 13 V HA 0.724 4.844 4.120 0.000 0.000 0.310 13 V C -0.380 175.733 176.094 0.033 0.000 1.158 13 V CA -0.943 61.385 62.300 0.047 0.000 1.029 13 V CB 1.956 33.792 31.823 0.022 0.000 1.057 13 V HN 0.406 nan 8.190 nan 0.000 0.436 14 S N 1.950 117.657 115.700 0.012 0.000 2.549 14 S HA 0.734 5.205 4.470 0.000 0.000 0.297 14 S C -0.285 174.309 174.600 -0.010 0.000 1.115 14 S CA -0.676 57.523 58.200 -0.002 0.000 1.059 14 S CB 1.358 64.554 63.200 -0.006 0.000 1.046 14 S HN 0.740 nan 8.310 nan 0.000 0.506 15 L N 2.032 123.247 121.223 -0.013 0.000 2.485 15 L HA 0.363 4.703 4.340 0.000 0.000 0.275 15 L C 1.510 178.364 176.870 -0.026 0.000 1.207 15 L CA 0.590 55.419 54.840 -0.018 0.000 0.855 15 L CB -0.175 41.875 42.059 -0.015 0.000 1.114 15 L HN 1.081 nan 8.230 nan 0.000 0.485 16 G N 1.225 110.003 108.800 -0.037 0.000 2.175 16 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 16 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 16 G C -0.071 174.799 174.900 -0.049 0.000 0.982 16 G CA -0.268 44.807 45.100 -0.043 0.000 0.641 16 G HN 0.618 nan 8.290 nan 0.000 0.527 17 D N 0.587 120.958 120.400 -0.049 0.000 2.302 17 D HA 0.457 5.097 4.640 0.000 0.000 0.248 17 D C 0.575 176.828 176.300 -0.078 0.000 1.094 17 D CA 0.025 53.995 54.000 -0.051 0.000 0.897 17 D CB 1.009 41.788 40.800 -0.036 0.000 1.200 17 D HN 0.463 nan 8.370 nan 0.000 0.429 18 Q N 1.794 121.549 119.800 -0.075 0.000 2.322 18 Q HA 0.421 4.761 4.340 0.000 0.000 0.256 18 Q C -0.990 174.950 176.000 -0.099 0.000 0.960 18 Q CA -0.658 55.085 55.803 -0.099 0.000 0.934 18 Q CB 0.765 29.455 28.738 -0.080 0.000 1.200 18 Q HN 0.371 nan 8.270 nan 0.000 0.435 19 V N 0.882 120.709 119.914 -0.144 0.000 2.815 19 V HA 0.797 4.918 4.120 0.000 0.000 0.314 19 V C -0.709 175.250 176.094 -0.225 0.000 1.064 19 V CA -0.676 61.533 62.300 -0.151 0.000 0.952 19 V CB 2.186 33.914 31.823 -0.157 0.000 1.020 19 V HN 0.685 nan 8.190 nan 0.000 0.439 20 S N 4.104 119.668 115.700 -0.227 0.000 2.647 20 S HA 0.697 5.167 4.470 0.000 0.000 0.300 20 S C -0.590 173.667 174.600 -0.572 0.000 1.129 20 S CA -0.353 57.582 58.200 -0.441 0.000 1.029 20 S CB 1.063 64.043 63.200 -0.367 0.000 1.007 20 S HN 0.716 nan 8.310 nan 0.000 0.484 21 I N 3.769 123.921 120.570 -0.696 0.000 2.354 21 I HA 0.448 4.618 4.170 0.000 0.000 0.292 21 I C -1.024 174.789 176.117 -0.507 0.000 0.989 21 I CA -0.496 60.532 61.300 -0.453 0.000 1.188 21 I CB 0.909 38.678 38.000 -0.385 0.000 1.342 21 I HN 0.470 nan 8.210 nan 0.000 0.457 22 F N 5.129 125.178 119.950 0.166 0.000 2.432 22 F HA 0.567 5.095 4.527 0.000 0.000 0.329 22 F C 0.190 176.217 175.800 0.379 0.000 1.076 22 F CA -0.669 57.490 58.000 0.265 0.000 1.018 22 F CB 1.552 40.637 39.000 0.142 0.000 1.201 22 F HN 0.359 nan 8.300 nan 0.000 0.489 23 c N 2.279 121.228 118.600 0.582 0.000 2.551 23 c HA 0.798 5.368 4.570 0.000 0.000 0.332 23 c C -0.727 173.587 174.090 0.374 0.000 1.139 23 c CA -0.238 56.328 56.329 0.396 0.000 1.328 23 c CB 0.273 42.913 42.510 0.215 0.000 1.903 23 c HN 0.979 nan 8.230 nan 0.000 0.459 24 T N 2.756 117.466 114.554 0.260 0.000 2.863 24 T HA 0.778 5.128 4.350 0.000 0.000 0.285 24 T C -0.237 174.575 174.700 0.187 0.000 1.009 24 T CA -0.381 61.856 62.100 0.228 0.000 0.989 24 T CB 1.506 70.458 68.868 0.140 0.000 1.004 24 T HN 1.017 nan 8.240 nan 0.000 0.455 25 S N 1.167 116.997 115.700 0.217 0.000 2.578 25 S HA 0.394 4.864 4.470 0.000 0.000 0.283 25 S C 1.387 176.048 174.600 0.102 0.000 1.195 25 S CA -0.406 57.881 58.200 0.145 0.000 1.050 25 S CB 1.390 64.697 63.200 0.179 0.000 1.012 25 S HN 0.985 nan 8.310 nan 0.000 0.511 26 S N 0.568 116.309 115.700 0.068 0.000 2.507 26 S HA -0.020 4.451 4.470 0.000 0.000 0.235 26 S C 0.541 175.168 174.600 0.045 0.000 0.988 26 S CA 0.244 58.473 58.200 0.049 0.000 0.944 26 S CB -0.822 62.399 63.200 0.035 0.000 0.762 26 S HN 0.925 nan 8.310 nan 0.000 0.526 27 Q N -0.465 119.372 119.800 0.061 0.000 2.804 27 Q HA 0.335 4.676 4.340 0.000 0.000 0.302 27 Q C -1.222 174.838 176.000 0.101 0.000 0.885 27 Q CA -0.970 54.867 55.803 0.057 0.000 0.759 27 Q CB 0.181 28.934 28.738 0.025 0.000 1.465 27 Q HN 0.196 nan 8.270 nan 0.000 0.432 28 T N -0.777 113.838 114.554 0.103 0.000 2.940 28 T HA 0.390 4.740 4.350 0.000 0.000 0.309 28 T C 0.775 175.606 174.700 0.218 0.000 1.056 28 T CA -0.313 61.877 62.100 0.151 0.000 1.137 28 T CB -0.159 68.782 68.868 0.122 0.000 0.976 28 T HN 0.598 nan 8.240 nan 0.000 0.547 29 I N -0.193 120.481 120.570 0.174 0.000 2.934 29 I HA 0.553 4.723 4.170 0.000 0.000 0.312 29 I C -0.984 175.073 176.117 -0.101 0.000 1.342 29 I CA -1.125 60.184 61.300 0.015 0.000 0.946 29 I CB 0.479 38.409 38.000 -0.116 0.000 2.034 29 I HN 0.274 nan 8.210 nan 0.000 0.604 30 V N 2.984 122.887 119.914 -0.018 0.000 2.398 30 V HA 0.323 4.443 4.120 0.000 0.000 0.286 30 V C 0.427 176.486 176.094 -0.059 0.000 1.026 30 V CA -0.450 61.833 62.300 -0.029 0.000 0.868 30 V CB 1.267 33.119 31.823 0.049 0.000 0.982 30 V HN 0.522 nan 8.190 nan 0.000 0.443 31 H N 3.200 122.190 119.070 -0.132 0.000 2.745 31 H HA 0.036 4.593 4.556 0.000 0.000 0.373 31 H C 1.358 176.716 175.328 0.051 0.000 1.226 31 H CA 0.866 56.897 56.048 -0.027 0.000 1.435 31 H CB 1.753 31.604 29.762 0.148 0.000 1.461 31 H HN 0.837 nan 8.280 nan 0.000 0.616 32 T N -0.722 113.765 114.554 -0.112 0.000 3.098 32 T HA -0.148 4.202 4.350 0.000 0.000 0.266 32 T C 1.038 175.841 174.700 0.172 0.000 1.145 32 T CA 1.109 63.231 62.100 0.037 0.000 1.092 32 T CB -0.449 68.400 68.868 -0.032 0.000 0.908 32 T HN 0.749 nan 8.240 nan 0.000 0.526 33 N N 0.099 119.016 118.700 0.361 0.000 2.251 33 N HA 0.363 5.104 4.740 0.000 0.000 0.217 33 N C 1.517 177.104 175.510 0.129 0.000 1.124 33 N CA -0.022 53.169 53.050 0.234 0.000 0.843 33 N CB 0.130 38.766 38.487 0.249 0.000 1.024 33 N HN 0.420 nan 8.380 nan 0.000 0.501 34 G N 0.685 109.548 108.800 0.105 0.000 2.304 34 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 34 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 34 G C -0.220 174.665 174.900 -0.025 0.000 1.014 34 G CA -0.112 45.011 45.100 0.039 0.000 0.619 34 G HN 0.466 nan 8.290 nan 0.000 0.525 35 N N 0.951 119.600 118.700 -0.086 0.000 2.524 35 N HA 0.488 5.228 4.740 0.000 0.000 0.283 35 N C -0.443 174.804 175.510 -0.440 0.000 1.142 35 N CA 0.417 53.272 53.050 -0.325 0.000 0.984 35 N CB 1.108 39.247 38.487 -0.581 0.000 1.155 35 N HN 0.139 nan 8.380 nan 0.000 0.467 36 T N 2.355 116.640 114.554 -0.449 0.000 2.801 36 T HA 0.222 4.572 4.350 0.000 0.000 0.306 36 T C -0.189 174.221 174.700 -0.483 0.000 1.020 36 T CA -0.291 61.599 62.100 -0.350 0.000 0.948 36 T CB -0.249 68.531 68.868 -0.146 0.000 0.962 36 T HN 0.245 nan 8.240 nan 0.000 0.465 37 Y N 3.270 123.460 120.300 -0.184 0.000 2.830 37 Y HA 0.376 4.926 4.550 0.000 0.000 0.371 37 Y C 0.218 175.954 175.900 -0.273 0.000 1.246 37 Y CA -0.902 57.088 58.100 -0.182 0.000 1.890 37 Y CB -0.291 38.057 38.460 -0.186 0.000 1.995 37 Y HN 0.486 nan 8.280 nan 0.000 0.430 38 L N 1.892 122.978 121.223 -0.228 0.000 2.272 38 L HA 0.449 4.789 4.340 0.000 0.000 0.289 38 L C -0.512 176.257 176.870 -0.168 0.000 1.032 38 L CA -0.152 54.469 54.840 -0.365 0.000 0.810 38 L CB 0.808 42.441 42.059 -0.709 0.000 1.205 38 L HN 0.329 nan 8.230 nan 0.000 0.422 39 E N 3.400 123.538 120.200 -0.103 0.000 2.244 39 E HA 0.423 4.773 4.350 0.000 0.000 0.266 39 E C -1.821 174.645 176.600 -0.224 0.000 0.914 39 E CA -0.448 55.918 56.400 -0.056 0.000 0.794 39 E CB 1.594 31.346 29.700 0.086 0.000 1.210 39 E HN 0.454 nan 8.360 nan 0.000 0.414 40 W N 1.266 122.437 121.300 -0.216 0.000 2.656 40 W HA 0.438 5.098 4.660 0.000 0.000 0.327 40 W C -1.082 175.236 176.519 -0.335 0.000 1.041 40 W CA -0.398 56.901 57.345 -0.077 0.000 1.229 40 W CB 1.067 30.548 29.460 0.036 0.000 1.397 40 W HN 0.442 nan 8.180 nan 0.000 0.479 41 Y N 3.014 123.584 120.300 0.450 0.000 2.499 41 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 41 Y C -0.591 175.425 175.900 0.192 0.000 0.987 41 Y CA -1.383 56.880 58.100 0.272 0.000 1.044 41 Y CB 1.744 40.340 38.460 0.228 0.000 1.245 41 Y HN 0.141 nan 8.280 nan 0.000 0.461 42 L N 3.440 124.738 121.223 0.125 0.000 2.319 42 L HA 0.465 4.805 4.340 0.000 0.000 0.281 42 L C -0.819 176.013 176.870 -0.064 0.000 1.005 42 L CA -0.600 54.107 54.840 -0.222 0.000 0.828 42 L CB 1.512 43.320 42.059 -0.419 0.000 1.227 42 L HN 0.719 nan 8.230 nan 0.000 0.415 43 Q N 3.932 123.716 119.800 -0.028 0.000 2.398 43 Q HA 0.305 4.645 4.340 0.000 0.000 0.251 43 Q C -0.855 175.131 176.000 -0.024 0.000 0.999 43 Q CA -0.737 55.090 55.803 0.040 0.000 0.874 43 Q CB 0.970 29.816 28.738 0.180 0.000 1.215 43 Q HN 0.538 nan 8.270 nan 0.000 0.470 44 K N 5.585 125.972 120.400 -0.021 0.000 2.276 44 K HA 0.285 4.605 4.320 0.000 0.000 0.283 44 K C -2.351 174.253 176.600 0.007 0.000 1.044 44 K CA -1.875 54.404 56.287 -0.013 0.000 0.944 44 K CB 0.787 33.284 32.500 -0.004 0.000 1.012 44 K HN 0.407 nan 8.250 nan 0.000 0.472 45 P HA -0.102 nan 4.420 nan 0.000 0.259 45 P C 0.500 177.810 177.300 0.016 0.000 1.163 45 P CA 1.214 64.327 63.100 0.022 0.000 0.760 45 P CB 0.432 32.148 31.700 0.026 0.000 0.762 46 G N 2.450 111.259 108.800 0.015 0.000 2.320 46 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 46 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 46 G C 0.182 175.084 174.900 0.004 0.000 1.033 46 G CA 0.107 45.213 45.100 0.009 0.000 0.620 46 G HN 0.609 nan 8.290 nan 0.000 0.517 47 Q N 0.299 120.101 119.800 0.004 0.000 2.293 47 Q HA 0.667 5.007 4.340 0.000 0.000 0.216 47 Q C 0.557 176.552 176.000 -0.008 0.000 1.003 47 Q CA -0.134 55.668 55.803 -0.001 0.000 0.995 47 Q CB 1.387 30.128 28.738 0.004 0.000 1.172 47 Q HN 0.601 nan 8.270 nan 0.000 0.518 48 S N -0.424 115.267 115.700 -0.015 0.000 2.687 48 S HA 0.548 5.018 4.470 0.000 0.000 0.283 48 S C -2.539 172.048 174.600 -0.022 0.000 1.170 48 S CA -1.442 56.737 58.200 -0.036 0.000 1.008 48 S CB 0.791 63.961 63.200 -0.051 0.000 1.026 48 S HN 0.217 nan 8.310 nan 0.000 0.541 49 P HA 0.261 nan 4.420 nan 0.000 0.269 49 P C -0.911 176.430 177.300 0.068 0.000 1.209 49 P CA -0.136 62.966 63.100 0.004 0.000 0.776 49 P CB 0.275 31.891 31.700 -0.139 0.000 0.876 50 K N 1.861 122.361 120.400 0.166 0.000 2.427 50 K HA 0.414 4.734 4.320 0.000 0.000 0.252 50 K C -0.861 175.890 176.600 0.253 0.000 0.931 50 K CA -1.188 55.207 56.287 0.179 0.000 0.793 50 K CB 1.829 34.384 32.500 0.092 0.000 1.211 50 K HN 0.231 nan 8.250 nan 0.000 0.426 51 L N 3.569 124.914 121.223 0.203 0.000 2.499 51 L HA 0.032 4.372 4.340 0.000 0.000 0.273 51 L C 0.079 176.954 176.870 0.009 0.000 1.195 51 L CA 0.759 55.567 54.840 -0.053 0.000 0.882 51 L CB 0.085 42.006 42.059 -0.231 0.000 1.133 51 L HN 0.766 nan 8.230 nan 0.000 0.483 52 L N 4.701 125.879 121.223 -0.076 0.000 2.675 52 L HA 0.332 4.672 4.340 0.000 0.000 0.178 52 L C -0.121 176.801 176.870 0.088 0.000 1.135 52 L CA -0.184 54.646 54.840 -0.016 0.000 0.855 52 L CB 0.221 42.220 42.059 -0.100 0.000 1.235 52 L HN 0.417 nan 8.230 nan 0.000 0.499 53 I N 0.089 120.711 120.570 0.086 0.000 2.509 53 I HA 0.279 4.449 4.170 0.000 0.000 0.293 53 I C -1.112 175.069 176.117 0.107 0.000 1.020 53 I CA -0.582 60.784 61.300 0.110 0.000 1.088 53 I CB 1.683 39.786 38.000 0.172 0.000 1.267 53 I HN 0.058 nan 8.210 nan 0.000 0.430 54 Y N 2.769 123.099 120.300 0.051 0.000 2.524 54 Y HA 0.556 5.106 4.550 0.000 0.000 0.344 54 Y C 0.215 176.142 175.900 0.045 0.000 1.012 54 Y CA -1.609 56.505 58.100 0.022 0.000 1.068 54 Y CB 1.189 39.648 38.460 -0.003 0.000 1.249 54 Y HN 0.562 nan 8.280 nan 0.000 0.468 55 K N 2.823 123.287 120.400 0.106 0.000 3.257 55 K HA -0.240 4.080 4.320 0.000 0.000 0.270 55 K C 0.318 176.868 176.600 -0.083 0.000 0.984 55 K CA 0.798 57.062 56.287 -0.037 0.000 0.739 55 K CB -1.454 31.041 32.500 -0.009 0.000 1.351 55 K HN 0.902 nan 8.250 nan 0.000 0.463 56 V N -2.701 117.196 119.914 -0.029 0.000 0.558 56 V HA -0.474 3.646 4.120 0.000 0.000 0.092 56 V C 1.313 177.461 176.094 0.090 0.000 2.022 56 V CA 2.709 65.057 62.300 0.080 0.000 3.478 56 V CB -1.302 30.593 31.823 0.119 0.000 0.770 56 V HN 0.825 nan 8.190 nan 0.000 0.801 57 S N -0.935 114.756 115.700 -0.015 0.000 2.629 57 S HA 0.283 4.753 4.470 0.000 0.000 0.236 57 S C 0.150 174.665 174.600 -0.143 0.000 1.010 57 S CA -0.066 58.108 58.200 -0.042 0.000 0.981 57 S CB 0.062 63.253 63.200 -0.015 0.000 0.919 57 S HN 0.691 nan 8.310 nan 0.000 0.514 58 N N 3.191 121.687 118.700 -0.340 0.000 2.420 58 N HA 0.184 4.925 4.740 0.000 0.000 0.249 58 N C -0.491 174.771 175.510 -0.414 0.000 1.033 58 N CA -0.133 52.593 53.050 -0.542 0.000 0.944 58 N CB 1.193 38.940 38.487 -1.233 0.000 1.113 58 N HN 0.414 nan 8.380 nan 0.000 0.502 59 R N 2.558 122.994 120.500 -0.106 0.000 2.401 59 R HA 0.081 4.421 4.340 0.000 0.000 0.299 59 R C -0.272 176.169 176.300 0.236 0.000 1.064 59 R CA -0.350 55.786 56.100 0.061 0.000 1.000 59 R CB 0.251 30.592 30.300 0.068 0.000 0.973 59 R HN 0.282 nan 8.270 nan 0.000 0.438 60 F N 3.419 123.475 119.950 0.176 0.000 2.450 60 F HA 0.081 4.609 4.527 0.000 0.000 0.339 60 F C 0.173 176.055 175.800 0.136 0.000 1.146 60 F CA -0.357 57.802 58.000 0.264 0.000 1.267 60 F CB 0.814 39.933 39.000 0.198 0.000 1.178 60 F HN 0.624 nan 8.300 nan 0.000 0.585 61 S N 2.970 118.247 115.700 -0.704 0.000 2.552 61 S HA 0.408 4.878 4.470 0.000 0.000 0.289 61 S C 0.966 175.221 174.600 -0.575 0.000 1.304 61 S CA -0.036 57.817 58.200 -0.578 0.000 1.063 61 S CB 0.432 63.304 63.200 -0.547 0.000 0.848 61 S HN 1.923 nan 8.310 nan 0.000 0.499 62 G N 1.269 109.918 108.800 -0.251 0.000 2.195 62 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 62 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 62 G C 0.024 174.890 174.900 -0.057 0.000 0.984 62 G CA -0.080 44.932 45.100 -0.146 0.000 0.633 62 G HN 1.234 nan 8.290 nan 0.000 0.525 63 V N 2.520 122.412 119.914 -0.037 0.000 2.461 63 V HA 0.438 4.559 4.120 0.000 0.000 0.275 63 V C -1.210 174.951 176.094 0.112 0.000 1.047 63 V CA -1.416 60.903 62.300 0.033 0.000 0.955 63 V CB 1.235 33.081 31.823 0.039 0.000 0.988 63 V HN 0.133 nan 8.190 nan 0.000 0.471 64 P HA -0.020 nan 4.420 nan 0.000 0.266 64 P C 0.109 177.547 177.300 0.230 0.000 1.180 64 P CA 0.244 63.490 63.100 0.244 0.000 0.765 64 P CB 0.468 32.389 31.700 0.367 0.000 0.806 65 D N 0.584 121.047 120.400 0.105 0.000 2.371 65 D HA -0.087 4.553 4.640 0.000 0.000 0.221 65 D C 1.666 177.972 176.300 0.010 0.000 0.986 65 D CA 0.636 54.671 54.000 0.057 0.000 0.899 65 D CB -0.096 40.717 40.800 0.021 0.000 0.902 65 D HN 0.428 nan 8.370 nan 0.000 0.530 66 R N -0.567 119.903 120.500 -0.049 0.000 2.299 66 R HA 0.084 4.424 4.340 0.000 0.000 0.197 66 R C -0.120 175.990 176.300 -0.317 0.000 0.971 66 R CA 0.166 56.135 56.100 -0.218 0.000 1.030 66 R CB -0.212 29.887 30.300 -0.334 0.000 0.932 66 R HN 0.020 nan 8.270 nan 0.000 0.477 67 F N 1.929 121.853 119.950 -0.044 0.000 2.408 67 F HA 0.365 4.892 4.527 0.000 0.000 0.344 67 F C 0.461 176.212 175.800 -0.081 0.000 1.112 67 F CA -0.464 57.495 58.000 -0.069 0.000 1.096 67 F CB 1.720 40.708 39.000 -0.020 0.000 1.129 67 F HN 0.052 nan 8.300 nan 0.000 0.486 68 S N 1.046 116.772 115.700 0.043 0.000 2.638 68 S HA 0.957 5.427 4.470 0.000 0.000 0.274 68 S C -0.725 173.819 174.600 -0.092 0.000 1.157 68 S CA -0.930 57.258 58.200 -0.020 0.000 0.826 68 S CB 1.801 64.973 63.200 -0.046 0.000 1.139 68 S HN 0.933 nan 8.310 nan 0.000 0.474 69 G N -0.074 108.691 108.800 -0.057 0.000 2.667 69 G HA2 0.758 4.718 3.960 0.000 0.000 0.298 69 G HA3 0.758 4.718 3.960 0.000 0.000 0.298 69 G C -0.865 174.055 174.900 0.034 0.000 1.377 69 G CA -0.305 44.773 45.100 -0.035 0.000 0.964 69 G HN 1.639 nan 8.290 nan 0.000 0.493 70 S N -0.826 114.933 115.700 0.099 0.000 2.643 70 S HA 0.970 5.440 4.470 0.000 0.000 0.270 70 S C -0.188 174.536 174.600 0.207 0.000 1.166 70 S CA -0.041 58.226 58.200 0.112 0.000 0.815 70 S CB 1.644 64.869 63.200 0.041 0.000 1.139 70 S HN 2.616 nan 8.310 nan 0.000 0.472 71 G N -0.204 108.673 108.800 0.128 0.000 2.347 71 G HA2 0.523 4.483 3.960 0.000 0.000 0.321 71 G HA3 0.523 4.483 3.960 0.000 0.000 0.321 71 G C -1.046 173.792 174.900 -0.103 0.000 1.412 71 G CA -0.066 45.021 45.100 -0.022 0.000 0.990 71 G HN 2.107 nan 8.290 nan 0.000 0.637 72 S N -1.340 114.109 115.700 -0.418 0.000 2.578 72 S HA 0.858 5.328 4.470 0.000 0.000 0.272 72 S C 0.973 175.378 174.600 -0.325 0.000 1.145 72 S CA 0.585 58.656 58.200 -0.215 0.000 0.835 72 S CB 1.219 64.368 63.200 -0.084 0.000 1.104 72 S HN 2.876 nan 8.310 nan 0.000 0.458 73 G N 1.844 110.589 108.800 -0.091 0.000 4.230 73 G HA2 -0.409 3.551 3.960 0.000 0.000 0.340 73 G HA3 -0.409 3.551 3.960 0.000 0.000 0.340 73 G C 0.865 175.760 174.900 -0.009 0.000 1.315 73 G CA 2.047 47.123 45.100 -0.039 0.000 1.033 73 G HN 2.233 nan 8.290 nan 0.000 0.741 74 T N -3.104 111.349 114.554 -0.168 0.000 3.080 74 T HA 0.383 4.733 4.350 0.000 0.000 0.280 74 T C -0.211 174.370 174.700 -0.198 0.000 0.926 74 T CA 0.829 62.915 62.100 -0.022 0.000 0.883 74 T CB 0.841 69.731 68.868 0.037 0.000 1.194 74 T HN 0.448 nan 8.240 nan 0.000 0.541 75 D N 1.317 121.382 120.400 -0.558 0.000 2.344 75 D HA 0.562 5.203 4.640 0.000 0.000 0.239 75 D C -1.218 174.635 176.300 -0.745 0.000 1.064 75 D CA -0.193 53.581 54.000 -0.376 0.000 0.829 75 D CB 1.437 42.150 40.800 -0.145 0.000 1.129 75 D HN 0.246 nan 8.370 nan 0.000 0.506 76 F N 0.190 120.284 119.950 0.241 0.000 2.577 76 F HA 0.462 4.989 4.527 0.000 0.000 0.318 76 F C 0.522 176.548 175.800 0.377 0.000 1.065 76 F CA -0.617 57.555 58.000 0.286 0.000 0.929 76 F CB 2.329 41.484 39.000 0.257 0.000 1.237 76 F HN -0.077 nan 8.300 nan 0.000 0.468 77 T N 2.939 117.726 114.554 0.389 0.000 2.916 77 T HA 0.515 4.865 4.350 0.000 0.000 0.298 77 T C -1.650 172.857 174.700 -0.322 0.000 1.031 77 T CA -0.486 61.596 62.100 -0.030 0.000 0.993 77 T CB 1.893 70.641 68.868 -0.200 0.000 1.045 77 T HN 0.421 nan 8.240 nan 0.000 0.454 78 L N 3.198 123.920 121.223 -0.835 0.000 2.307 78 L HA 0.817 5.157 4.340 0.000 0.000 0.284 78 L C -0.462 176.014 176.870 -0.656 0.000 1.023 78 L CA -0.471 53.739 54.840 -1.050 0.000 0.810 78 L CB 1.146 42.118 42.059 -1.812 0.000 1.231 78 L HN 0.540 nan 8.230 nan 0.000 0.423 79 K N 4.990 125.132 120.400 -0.431 0.000 2.316 79 K HA 0.716 5.036 4.320 0.000 0.000 0.251 79 K C -1.554 174.872 176.600 -0.289 0.000 0.934 79 K CA -0.303 55.790 56.287 -0.323 0.000 0.802 79 K CB 1.242 33.605 32.500 -0.229 0.000 1.171 79 K HN 0.606 nan 8.250 nan 0.000 0.426 80 I N 4.484 124.857 120.570 -0.329 0.000 2.521 80 I HA 0.107 4.277 4.170 0.000 0.000 0.277 80 I C 0.845 176.774 176.117 -0.313 0.000 1.054 80 I CA -0.570 60.462 61.300 -0.447 0.000 1.117 80 I CB 1.739 39.446 38.000 -0.489 0.000 1.217 80 I HN 0.876 nan 8.210 nan 0.000 0.469 81 S N 4.551 120.093 115.700 -0.265 0.000 2.402 81 S HA -0.145 4.325 4.470 0.000 0.000 0.233 81 S C 1.053 175.560 174.600 -0.156 0.000 1.030 81 S CA 0.950 59.044 58.200 -0.177 0.000 1.003 81 S CB 0.037 63.153 63.200 -0.141 0.000 0.813 81 S HN 0.736 nan 8.310 nan 0.000 0.477 82 R N 0.298 120.687 120.500 -0.186 0.000 2.549 82 R HA 0.444 4.784 4.340 0.000 0.000 0.291 82 R C -1.862 174.344 176.300 -0.158 0.000 1.164 82 R CA -0.402 55.615 56.100 -0.138 0.000 0.973 82 R CB 1.676 31.913 30.300 -0.105 0.000 1.210 82 R HN 0.152 nan 8.270 nan 0.000 0.422 83 V N 4.382 124.220 119.914 -0.128 0.000 2.686 83 V HA 0.193 4.313 4.120 0.000 0.000 0.295 83 V C 0.494 176.555 176.094 -0.055 0.000 1.055 83 V CA 0.100 62.338 62.300 -0.103 0.000 1.050 83 V CB 1.333 33.116 31.823 -0.067 0.000 0.984 83 V HN 0.710 nan 8.190 nan 0.000 0.482 84 E N 1.868 122.051 120.200 -0.027 0.000 2.303 84 E HA 0.304 4.654 4.350 0.000 0.000 0.254 84 E C 0.541 177.159 176.600 0.030 0.000 0.979 84 E CA -0.661 55.740 56.400 0.003 0.000 0.843 84 E CB 1.231 30.941 29.700 0.016 0.000 1.245 84 E HN 0.512 nan 8.360 nan 0.000 0.413 85 T N 0.393 114.965 114.554 0.030 0.000 3.055 85 T HA -0.059 4.291 4.350 0.000 0.000 0.265 85 T C 1.079 175.813 174.700 0.058 0.000 1.111 85 T CA 0.836 62.957 62.100 0.036 0.000 1.118 85 T CB 0.086 68.966 68.868 0.020 0.000 0.909 85 T HN 0.202 nan 8.240 nan 0.000 0.501 86 E N 1.123 121.366 120.200 0.072 0.000 2.371 86 E HA -0.022 4.329 4.350 0.000 0.000 0.194 86 E C 1.174 177.859 176.600 0.142 0.000 1.012 86 E CA 0.510 56.965 56.400 0.092 0.000 0.860 86 E CB 0.001 29.756 29.700 0.092 0.000 0.811 86 E HN 0.537 nan 8.360 nan 0.000 0.502 87 D N 0.038 120.549 120.400 0.184 0.000 2.349 87 D HA 0.002 4.642 4.640 0.000 0.000 0.224 87 D C 0.533 177.011 176.300 0.297 0.000 1.029 87 D CA 0.134 54.322 54.000 0.313 0.000 0.879 87 D CB 0.287 41.269 40.800 0.303 0.000 0.906 87 D HN 0.161 nan 8.370 nan 0.000 0.528 88 L N 0.688 122.018 121.223 0.179 0.000 2.360 88 L HA 0.470 4.810 4.340 0.000 0.000 0.276 88 L C 1.152 178.088 176.870 0.109 0.000 1.121 88 L CA 0.002 54.937 54.840 0.159 0.000 0.845 88 L CB 0.991 43.112 42.059 0.103 0.000 1.143 88 L HN 0.016 nan 8.230 nan 0.000 0.452 89 G N 3.477 112.346 108.800 0.116 0.000 2.333 89 G HA2 0.158 4.118 3.960 0.000 0.000 0.288 89 G HA3 0.158 4.118 3.960 0.000 0.000 0.288 89 G C -1.914 172.987 174.900 0.002 0.000 1.286 89 G CA -0.820 44.290 45.100 0.017 0.000 0.865 89 G HN 0.522 nan 8.290 nan 0.000 0.506 90 I N 0.143 120.651 120.570 -0.104 0.000 2.359 90 I HA 0.699 4.870 4.170 0.000 0.000 0.294 90 I C -1.059 174.863 176.117 -0.325 0.000 0.987 90 I CA -1.105 60.099 61.300 -0.160 0.000 1.225 90 I CB 0.858 38.712 38.000 -0.244 0.000 1.366 90 I HN 0.461 nan 8.210 nan 0.000 0.466 91 Y N 6.730 126.952 120.300 -0.130 0.000 2.331 91 Y HA 0.451 5.001 4.550 0.000 0.000 0.338 91 Y C -0.962 174.957 175.900 0.032 0.000 0.992 91 Y CA -0.209 57.931 58.100 0.068 0.000 1.121 91 Y CB 1.119 39.699 38.460 0.199 0.000 1.184 91 Y HN 0.384 nan 8.280 nan 0.000 0.469 92 Y N 1.960 122.547 120.300 0.478 0.000 2.429 92 Y HA 0.560 5.111 4.550 0.000 0.000 0.342 92 Y C 0.240 176.338 175.900 0.331 0.000 1.004 92 Y CA -1.340 56.992 58.100 0.386 0.000 1.075 92 Y CB 1.298 39.948 38.460 0.318 0.000 1.214 92 Y HN 0.728 nan 8.280 nan 0.000 0.455 93 c N 1.477 120.177 118.600 0.166 0.000 2.401 93 c HA 0.907 5.477 4.570 0.000 0.000 0.356 93 c C -0.830 173.289 174.090 0.049 0.000 1.192 93 c CA -1.359 54.719 56.329 -0.419 0.000 2.028 93 c CB 1.003 42.836 42.510 -1.129 0.000 2.344 93 c HN 0.852 nan 8.230 nan 0.000 0.525 94 F N 1.619 121.380 119.950 -0.315 0.000 2.672 94 F HA 0.561 5.088 4.527 0.000 0.000 0.311 94 F C -1.388 174.193 175.800 -0.366 0.000 1.113 94 F CA -0.391 57.405 58.000 -0.339 0.000 0.996 94 F CB 1.436 40.162 39.000 -0.457 0.000 1.286 94 F HN 0.884 nan 8.300 nan 0.000 0.441 95 Q N 3.649 122.723 119.800 -1.210 0.000 2.333 95 Q HA 0.698 5.038 4.340 0.000 0.000 0.267 95 Q C -0.569 174.583 176.000 -1.413 0.000 1.012 95 Q CA -0.488 54.704 55.803 -1.018 0.000 0.824 95 Q CB 1.881 30.260 28.738 -0.599 0.000 1.290 95 Q HN 0.924 nan 8.270 nan 0.000 0.449 96 G N 1.345 109.598 108.800 -0.912 0.000 3.863 96 G HA2 0.143 4.103 3.960 0.000 0.000 0.290 96 G HA3 0.143 4.103 3.960 0.000 0.000 0.290 96 G C 0.238 174.907 174.900 -0.385 0.000 1.018 96 G CA -0.180 44.517 45.100 -0.672 0.000 0.824 96 G HN 0.580 nan 8.290 nan 0.000 0.507 97 S N 0.244 115.752 115.700 -0.320 0.000 2.414 97 S HA 0.120 4.590 4.470 0.000 0.000 0.227 97 S C 0.618 174.939 174.600 -0.466 0.000 1.022 97 S CA 0.425 58.493 58.200 -0.219 0.000 0.958 97 S CB 0.040 62.983 63.200 -0.428 0.000 0.797 97 S HN 0.480 nan 8.310 nan 0.000 0.493 98 H N -1.259 117.679 119.070 -0.220 0.000 2.821 98 H HA 0.432 4.988 4.556 0.000 0.000 0.373 98 H C -1.274 173.864 175.328 -0.317 0.000 1.165 98 H CA -1.121 54.815 56.048 -0.187 0.000 1.154 98 H CB 0.748 30.451 29.762 -0.099 0.000 1.765 98 H HN 0.070 nan 8.280 nan 0.000 0.549 99 F N 2.625 122.626 119.950 0.085 0.000 2.399 99 F HA 0.307 4.834 4.527 0.000 0.000 0.334 99 F C -1.411 174.400 175.800 0.019 0.000 1.097 99 F CA -1.560 56.457 58.000 0.029 0.000 1.076 99 F CB 0.847 39.859 39.000 0.021 0.000 1.162 99 F HN 0.288 nan 8.300 nan 0.000 0.495 100 P HA 0.231 nan 4.420 nan 0.000 0.278 100 P C -0.861 176.416 177.300 -0.039 0.000 1.238 100 P CA -0.381 62.811 63.100 0.153 0.000 0.794 100 P CB 1.048 32.824 31.700 0.126 0.000 0.955 101 L N 1.400 122.551 121.223 -0.120 0.000 2.490 101 L HA 0.310 4.650 4.340 0.000 0.000 0.274 101 L C 0.846 177.620 176.870 -0.159 0.000 1.201 101 L CA -0.107 54.569 54.840 -0.273 0.000 0.869 101 L CB -0.078 41.940 42.059 -0.070 0.000 1.123 101 L HN 0.479 nan 8.230 nan 0.000 0.484 102 A N 3.884 126.476 122.820 -0.381 0.000 2.355 102 A HA 0.769 5.089 4.320 0.000 0.000 0.317 102 A C -1.034 176.468 177.584 -0.136 0.000 1.094 102 A CA -0.429 51.509 52.037 -0.166 0.000 0.764 102 A CB 0.860 19.787 19.000 -0.121 0.000 1.230 102 A HN 0.454 nan 8.150 nan 0.000 0.448 103 F N 0.986 121.036 119.950 0.167 0.000 2.432 103 F HA 0.598 5.126 4.527 0.000 0.000 0.329 103 F C 1.165 177.040 175.800 0.124 0.000 1.076 103 F CA 0.102 58.220 58.000 0.196 0.000 1.018 103 F CB 2.012 41.069 39.000 0.095 0.000 1.201 103 F HN 0.704 nan 8.300 nan 0.000 0.489 104 G N 0.378 109.412 108.800 0.389 0.000 2.477 104 G HA2 0.458 4.418 3.960 0.000 0.000 0.304 104 G HA3 0.458 4.418 3.960 0.000 0.000 0.304 104 G C 0.546 175.651 174.900 0.341 0.000 1.175 104 G CA -0.195 45.067 45.100 0.269 0.000 0.907 104 G HN 0.891 nan 8.290 nan 0.000 0.509 105 A N -0.447 122.520 122.820 0.244 0.000 2.019 105 A HA 0.459 4.779 4.320 0.000 0.000 0.219 105 A C 1.592 179.321 177.584 0.242 0.000 1.164 105 A CA 1.835 54.008 52.037 0.227 0.000 0.644 105 A CB -0.898 18.188 19.000 0.144 0.000 0.805 105 A HN 2.603 nan 8.150 nan 0.000 0.449 106 G N -3.230 105.676 108.800 0.175 0.000 2.650 106 G HA2 0.198 4.159 3.960 0.000 0.000 0.686 106 G HA3 0.198 4.159 3.960 0.000 0.000 0.686 106 G C -0.543 174.351 174.900 -0.010 0.000 1.205 106 G CA -0.371 44.659 45.100 -0.116 0.000 0.781 106 G HN 0.713 nan 8.290 nan 0.000 0.648 107 T N 1.653 116.215 114.554 0.013 0.000 2.840 107 T HA 0.532 4.882 4.350 0.000 0.000 0.287 107 T C 0.067 174.828 174.700 0.102 0.000 0.991 107 T CA -0.607 61.550 62.100 0.095 0.000 0.964 107 T CB 1.683 70.649 68.868 0.164 0.000 0.954 107 T HN 0.651 nan 8.240 nan 0.000 0.438 108 K N 3.152 123.599 120.400 0.079 0.000 2.248 108 K HA 0.424 4.744 4.320 0.000 0.000 0.281 108 K C -0.725 175.962 176.600 0.144 0.000 1.054 108 K CA -0.779 55.568 56.287 0.100 0.000 0.903 108 K CB 0.586 33.129 32.500 0.070 0.000 1.077 108 K HN 0.330 nan 8.250 nan 0.000 0.474 109 L N 4.567 125.915 121.223 0.208 0.000 2.281 109 L HA 0.213 4.553 4.340 0.000 0.000 0.285 109 L C -0.585 176.380 176.870 0.159 0.000 1.074 109 L CA 0.734 55.687 54.840 0.188 0.000 0.817 109 L CB 0.647 42.877 42.059 0.285 0.000 1.168 109 L HN 0.688 nan 8.230 nan 0.000 0.434 110 E N 3.494 123.781 120.200 0.145 0.000 2.423 110 E HA 0.503 4.853 4.350 0.000 0.000 0.269 110 E C -1.307 175.378 176.600 0.142 0.000 0.948 110 E CA -1.031 55.465 56.400 0.160 0.000 0.802 110 E CB 1.893 31.734 29.700 0.234 0.000 1.339 110 E HN 0.406 nan 8.360 nan 0.000 0.445 111 L N 1.577 122.876 121.223 0.127 0.000 2.312 111 L HA 0.368 4.708 4.340 0.000 0.000 0.281 111 L C 0.070 176.996 176.870 0.093 0.000 1.070 111 L CA -0.374 54.510 54.840 0.074 0.000 0.805 111 L CB 0.941 43.003 42.059 0.005 0.000 1.174 111 L HN 0.298 nan 8.230 nan 0.000 0.434 112 K N 3.731 124.159 120.400 0.047 0.000 2.144 112 K HA 0.557 4.877 4.320 0.000 0.000 0.270 112 K C -0.518 175.952 176.600 -0.217 0.000 1.005 112 K CA -0.450 55.849 56.287 0.020 0.000 0.932 112 K CB 0.983 33.522 32.500 0.065 0.000 1.021 112 K HN 0.704 nan 8.250 nan 0.000 0.462 113 R N 0.890 121.080 120.500 -0.517 0.000 2.829 113 R HA 0.572 4.913 4.340 0.000 0.000 0.267 113 R C -1.595 174.478 176.300 -0.378 0.000 1.051 113 R CA -1.088 54.722 56.100 -0.483 0.000 0.927 113 R CB 0.552 30.499 30.300 -0.588 0.000 1.292 113 R HN 0.466 nan 8.270 nan 0.000 0.445 114 A N 1.153 123.856 122.820 -0.195 0.000 2.401 114 A HA 0.287 4.607 4.320 0.000 0.000 0.259 114 A C -0.628 177.005 177.584 0.082 0.000 1.103 114 A CA -0.399 51.622 52.037 -0.027 0.000 0.789 114 A CB -0.048 18.949 19.000 -0.005 0.000 1.035 114 A HN 0.638 nan 8.150 nan 0.000 0.491 115 D N 0.644 121.181 120.400 0.228 0.000 2.563 115 D HA 0.319 4.959 4.640 0.000 0.000 0.229 115 D C 0.176 176.655 176.300 0.298 0.000 1.159 115 D CA 1.805 56.022 54.000 0.361 0.000 0.869 115 D CB 0.468 41.420 40.800 0.253 0.000 1.203 115 D HN 0.757 nan 8.370 nan 0.000 0.478 116 A N 1.123 124.181 122.820 0.397 0.000 2.414 116 A HA 0.630 4.950 4.320 0.000 0.000 0.286 116 A C -0.211 177.548 177.584 0.291 0.000 1.073 116 A CA -0.620 51.588 52.037 0.285 0.000 0.727 116 A CB 1.183 20.323 19.000 0.232 0.000 1.215 116 A HN 0.571 nan 8.150 nan 0.000 0.430 117 A N 4.593 127.549 122.820 0.226 0.000 2.498 117 A HA 0.610 4.930 4.320 0.000 0.000 0.239 117 A C -2.097 175.557 177.584 0.117 0.000 1.068 117 A CA -0.793 51.351 52.037 0.178 0.000 0.766 117 A CB -0.377 18.709 19.000 0.143 0.000 1.003 117 A HN 0.584 nan 8.150 nan 0.000 0.497 118 P HA 0.220 nan 4.420 nan 0.000 0.277 118 P C -0.509 176.844 177.300 0.089 0.000 1.240 118 P CA -0.090 63.076 63.100 0.110 0.000 0.798 118 P CB 0.856 32.494 31.700 -0.103 0.000 0.979 119 T N 1.706 116.339 114.554 0.132 0.000 2.738 119 T HA 0.268 4.618 4.350 0.000 0.000 0.298 119 T C 0.088 174.859 174.700 0.119 0.000 0.962 119 T CA -0.281 61.883 62.100 0.106 0.000 0.972 119 T CB 0.157 69.091 68.868 0.110 0.000 0.928 119 T HN 0.072 nan 8.240 nan 0.000 0.474 120 V N 4.019 123.975 119.914 0.069 0.000 2.406 120 V HA 0.433 4.554 4.120 0.000 0.000 0.272 120 V C 0.294 176.424 176.094 0.061 0.000 1.043 120 V CA -0.451 61.881 62.300 0.054 0.000 0.915 120 V CB 1.364 33.171 31.823 -0.026 0.000 0.988 120 V HN 0.871 nan 8.190 nan 0.000 0.466 121 S N 5.345 121.125 115.700 0.134 0.000 2.519 121 S HA 0.652 5.122 4.470 0.000 0.000 0.309 121 S C -0.557 174.010 174.600 -0.055 0.000 1.100 121 S CA -0.373 57.866 58.200 0.065 0.000 1.059 121 S CB 1.557 64.996 63.200 0.399 0.000 1.008 121 S HN 0.672 nan 8.310 nan 0.000 0.478 122 I N 3.433 123.791 120.570 -0.353 0.000 2.441 122 I HA 0.622 4.792 4.170 0.000 0.000 0.295 122 I C -1.849 173.948 176.117 -0.533 0.000 0.994 122 I CA -1.018 60.170 61.300 -0.186 0.000 1.144 122 I CB 0.794 38.822 38.000 0.048 0.000 1.314 122 I HN 0.512 nan 8.210 nan 0.000 0.445 123 F N 7.940 127.952 119.950 0.103 0.000 2.539 123 F HA 0.510 5.037 4.527 0.000 0.000 0.328 123 F C -2.198 173.556 175.800 -0.077 0.000 1.148 123 F CA -2.352 55.636 58.000 -0.020 0.000 0.940 123 F CB 1.071 40.050 39.000 -0.036 0.000 1.194 123 F HN 0.254 nan 8.300 nan 0.000 0.438 124 P HA 0.177 nan 4.420 nan 0.000 0.273 124 P C -2.646 174.514 177.300 -0.234 0.000 1.250 124 P CA -1.335 61.500 63.100 -0.441 0.000 0.793 124 P CB 0.125 31.210 31.700 -1.024 0.000 1.011 125 P HA 0.007 nan 4.420 nan 0.000 0.266 125 P C 0.231 177.400 177.300 -0.219 0.000 1.195 125 P CA 0.408 63.299 63.100 -0.350 0.000 0.768 125 P CB 0.092 31.401 31.700 -0.652 0.000 0.838 126 S N 1.172 116.783 115.700 -0.148 0.000 2.572 126 S HA 0.073 4.543 4.470 0.000 0.000 0.279 126 S C 1.178 175.724 174.600 -0.090 0.000 1.341 126 S CA -0.219 57.925 58.200 -0.094 0.000 1.043 126 S CB 0.384 63.543 63.200 -0.067 0.000 0.887 126 S HN 0.326 nan 8.310 nan 0.000 0.516 127 S N 1.682 117.346 115.700 -0.059 0.000 2.419 127 S HA -0.120 4.350 4.470 0.000 0.000 0.233 127 S C 1.687 176.263 174.600 -0.039 0.000 1.016 127 S CA 1.393 59.568 58.200 -0.041 0.000 0.974 127 S CB -0.434 62.752 63.200 -0.023 0.000 0.786 127 S HN 0.851 nan 8.310 nan 0.000 0.492 128 E N 1.340 121.515 120.200 -0.041 0.000 2.028 128 E HA -0.191 4.160 4.350 0.000 0.000 0.190 128 E C 2.243 178.816 176.600 -0.045 0.000 0.984 128 E CA 0.813 57.191 56.400 -0.036 0.000 0.800 128 E CB -0.283 29.397 29.700 -0.033 0.000 0.758 128 E HN 0.532 nan 8.360 nan 0.000 0.448 129 Q N 1.222 120.985 119.800 -0.063 0.000 2.096 129 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 129 Q C 2.329 178.287 176.000 -0.071 0.000 0.982 129 Q CA 1.185 56.945 55.803 -0.073 0.000 0.850 129 Q CB -0.132 28.545 28.738 -0.102 0.000 0.901 129 Q HN 0.275 nan 8.270 nan 0.000 0.422 130 L N -0.087 121.089 121.223 -0.079 0.000 2.081 130 L HA -0.221 4.119 4.340 0.000 0.000 0.212 130 L C 2.434 179.289 176.870 -0.025 0.000 1.080 130 L CA 1.660 56.466 54.840 -0.056 0.000 0.754 130 L CB -0.728 41.305 42.059 -0.044 0.000 0.893 130 L HN 0.291 nan 8.230 nan 0.000 0.433 131 T N -0.912 113.628 114.554 -0.023 0.000 2.821 131 T HA -0.134 4.216 4.350 0.000 0.000 0.267 131 T C 2.073 176.765 174.700 -0.014 0.000 1.046 131 T CA 1.473 63.566 62.100 -0.013 0.000 1.139 131 T CB -0.219 68.641 68.868 -0.012 0.000 0.871 131 T HN 0.549 nan 8.240 nan 0.000 0.454 132 S N 0.729 116.417 115.700 -0.021 0.000 2.474 132 S HA 0.214 4.684 4.470 0.000 0.000 0.235 132 S C 1.784 176.374 174.600 -0.017 0.000 0.997 132 S CA 0.750 58.938 58.200 -0.020 0.000 0.949 132 S CB -0.483 62.701 63.200 -0.026 0.000 0.766 132 S HN 0.797 nan 8.310 nan 0.000 0.517 133 G N -0.329 108.460 108.800 -0.018 0.000 2.141 133 G HA2 0.125 4.086 3.960 0.000 0.000 0.195 133 G HA3 0.125 4.086 3.960 0.000 0.000 0.195 133 G C 0.154 175.044 174.900 -0.017 0.000 1.012 133 G CA -0.296 44.798 45.100 -0.009 0.000 0.696 133 G HN 1.151 nan 8.290 nan 0.000 0.508 134 G N -1.315 107.461 108.800 -0.040 0.000 2.658 134 G HA2 0.987 4.947 3.960 0.000 0.000 0.292 134 G HA3 0.987 4.947 3.960 0.000 0.000 0.292 134 G C -0.581 174.249 174.900 -0.116 0.000 1.320 134 G CA -0.135 44.929 45.100 -0.059 0.000 0.933 134 G HN 1.736 nan 8.290 nan 0.000 0.476 135 A N 0.229 122.960 122.820 -0.149 0.000 2.476 135 A HA 0.709 5.029 4.320 0.000 0.000 0.280 135 A C -0.529 176.898 177.584 -0.261 0.000 1.081 135 A CA -0.429 51.423 52.037 -0.308 0.000 0.753 135 A CB 1.252 19.995 19.000 -0.429 0.000 1.248 135 A HN 0.789 nan 8.150 nan 0.000 0.424 136 S N 1.240 116.788 115.700 -0.254 0.000 2.530 136 S HA 0.515 4.985 4.470 0.000 0.000 0.322 136 S C -0.317 174.175 174.600 -0.179 0.000 1.085 136 S CA -0.446 57.637 58.200 -0.195 0.000 1.096 136 S CB 1.350 64.466 63.200 -0.140 0.000 0.988 136 S HN 0.635 nan 8.310 nan 0.000 0.466 137 V N 4.721 124.537 119.914 -0.163 0.000 2.350 137 V HA 0.383 4.503 4.120 0.000 0.000 0.276 137 V C 0.097 176.277 176.094 0.143 0.000 1.028 137 V CA -0.544 61.770 62.300 0.024 0.000 0.860 137 V CB 1.061 32.947 31.823 0.105 0.000 0.990 137 V HN 0.645 nan 8.190 nan 0.000 0.453 138 V N 3.837 123.863 119.914 0.188 0.000 2.834 138 V HA 0.565 4.685 4.120 0.000 0.000 0.313 138 V C -0.041 176.172 176.094 0.198 0.000 1.060 138 V CA -0.492 61.865 62.300 0.095 0.000 0.989 138 V CB 1.892 33.570 31.823 -0.240 0.000 1.041 138 V HN 0.988 nan 8.190 nan 0.000 0.459 139 c N 4.460 123.043 118.600 -0.028 0.000 2.607 139 c HA 0.667 5.238 4.570 0.000 0.000 0.350 139 c C -1.299 172.681 174.090 -0.185 0.000 1.101 139 c CA -0.723 55.564 56.329 -0.070 0.000 1.282 139 c CB 0.028 42.411 42.510 -0.213 0.000 1.825 139 c HN 0.647 nan 8.230 nan 0.000 0.460 140 F N 6.165 126.257 119.950 0.236 0.000 2.404 140 F HA 0.639 5.166 4.527 0.000 0.000 0.354 140 F C -0.029 175.849 175.800 0.129 0.000 1.122 140 F CA -0.941 57.157 58.000 0.164 0.000 1.080 140 F CB 1.308 40.417 39.000 0.182 0.000 1.131 140 F HN 0.275 nan 8.300 nan 0.000 0.471 141 L N 4.545 125.955 121.223 0.313 0.000 2.321 141 L HA 0.353 4.693 4.340 0.000 0.000 0.272 141 L C -0.252 176.885 176.870 0.444 0.000 1.050 141 L CA -0.392 54.586 54.840 0.230 0.000 0.893 141 L CB 0.058 42.139 42.059 0.037 0.000 1.272 141 L HN 0.529 nan 8.230 nan 0.000 0.435 142 N N 1.555 120.470 118.700 0.358 0.000 2.477 142 N HA 0.329 5.069 4.740 0.000 0.000 0.284 142 N C -0.280 175.389 175.510 0.265 0.000 1.182 142 N CA -1.005 52.218 53.050 0.289 0.000 0.949 142 N CB 0.521 39.100 38.487 0.152 0.000 1.204 142 N HN 0.418 nan 8.380 nan 0.000 0.526 143 N N 0.249 119.003 118.700 0.090 0.000 2.696 143 N HA -0.220 4.520 4.740 0.000 0.000 0.271 143 N C -1.504 174.066 175.510 0.100 0.000 0.997 143 N CA 0.762 53.823 53.050 0.019 0.000 0.801 143 N CB -1.348 37.157 38.487 0.030 0.000 0.913 143 N HN 0.366 nan 8.380 nan 0.000 0.557 144 F N -1.979 118.021 119.950 0.084 0.000 2.556 144 F HA 0.826 5.354 4.527 0.000 0.000 0.327 144 F C -0.330 175.609 175.800 0.231 0.000 1.059 144 F CA -1.558 56.456 58.000 0.023 0.000 0.953 144 F CB 1.372 40.205 39.000 -0.279 0.000 1.227 144 F HN 0.025 nan 8.300 nan 0.000 0.478 145 Y N 2.641 123.159 120.300 0.363 0.000 2.519 145 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 145 Y C -2.795 173.453 175.900 0.581 0.000 1.089 145 Y CA -2.296 56.058 58.100 0.423 0.000 1.025 145 Y CB 2.539 41.145 38.460 0.244 0.000 1.318 145 Y HN 0.537 nan 8.280 nan 0.000 0.452 146 P HA 0.045 nan 4.420 nan 0.000 0.288 146 P C -0.441 176.747 177.300 -0.186 0.000 1.291 146 P CA 0.088 62.697 63.100 -0.819 0.000 0.766 146 P CB 0.843 32.252 31.700 -0.484 0.000 1.242 147 K N -1.046 119.076 120.400 -0.464 0.000 2.432 147 K HA 0.020 4.340 4.320 0.000 0.000 0.196 147 K C -0.497 176.088 176.600 -0.026 0.000 1.038 147 K CA 0.523 56.517 56.287 -0.488 0.000 0.986 147 K CB -0.664 31.054 32.500 -1.303 0.000 0.782 147 K HN 0.235 nan 8.250 nan 0.000 0.485 148 D N 1.925 122.318 120.400 -0.011 0.000 2.339 148 D HA 0.303 4.943 4.640 0.000 0.000 0.256 148 D C -0.715 175.648 176.300 0.105 0.000 1.214 148 D CA 0.085 54.087 54.000 0.005 0.000 0.877 148 D CB 1.009 41.776 40.800 -0.054 0.000 1.111 148 D HN 0.232 nan 8.370 nan 0.000 0.478 149 I N 1.531 122.137 120.570 0.059 0.000 2.841 149 I HA 0.305 4.475 4.170 0.000 0.000 0.298 149 I C -1.703 174.425 176.117 0.019 0.000 1.304 149 I CA -0.834 60.464 61.300 -0.004 0.000 1.019 149 I CB 1.820 39.639 38.000 -0.301 0.000 1.282 149 I HN 0.185 nan 8.210 nan 0.000 0.432 150 N N 5.582 124.278 118.700 -0.007 0.000 2.407 150 N HA 0.385 5.125 4.740 0.000 0.000 0.277 150 N C -1.400 174.102 175.510 -0.013 0.000 0.995 150 N CA -0.323 52.737 53.050 0.018 0.000 0.903 150 N CB 2.839 41.331 38.487 0.008 0.000 1.218 150 N HN 0.297 nan 8.380 nan 0.000 0.487 151 V N 2.629 122.555 119.914 0.021 0.000 2.384 151 V HA 0.354 4.474 4.120 0.000 0.000 0.287 151 V C -0.374 175.705 176.094 -0.026 0.000 1.020 151 V CA -0.522 61.748 62.300 -0.051 0.000 0.850 151 V CB 1.045 32.842 31.823 -0.043 0.000 0.987 151 V HN 0.519 nan 8.190 nan 0.000 0.436 152 K N 6.079 126.419 120.400 -0.101 0.000 2.270 152 K HA 0.435 4.755 4.320 0.000 0.000 0.255 152 K C -1.730 174.809 176.600 -0.103 0.000 0.936 152 K CA -0.590 55.683 56.287 -0.024 0.000 0.809 152 K CB 1.514 34.007 32.500 -0.012 0.000 1.131 152 K HN 0.686 nan 8.250 nan 0.000 0.427 153 W N 2.674 123.967 121.300 -0.012 0.000 2.570 153 W HA 0.435 5.096 4.660 0.000 0.000 0.337 153 W C -0.339 176.151 176.519 -0.049 0.000 1.067 153 W CA -0.598 56.734 57.345 -0.021 0.000 1.229 153 W CB 1.541 31.000 29.460 -0.001 0.000 1.355 153 W HN 0.303 nan 8.180 nan 0.000 0.555 154 K N 3.703 124.204 120.400 0.169 0.000 2.668 154 K HA 0.388 4.708 4.320 0.000 0.000 0.246 154 K C -1.088 175.468 176.600 -0.074 0.000 0.976 154 K CA -0.575 55.725 56.287 0.021 0.000 0.902 154 K CB 1.439 33.922 32.500 -0.029 0.000 1.172 154 K HN 0.368 nan 8.250 nan 0.000 0.452 155 I N 3.547 124.015 120.570 -0.170 0.000 2.282 155 I HA 0.104 4.274 4.170 0.000 0.000 0.290 155 I C -0.371 175.521 176.117 -0.376 0.000 1.090 155 I CA -0.108 60.941 61.300 -0.418 0.000 1.231 155 I CB 0.407 38.039 38.000 -0.612 0.000 1.434 155 I HN 0.689 nan 8.210 nan 0.000 0.487 156 D N 5.214 125.424 120.400 -0.315 0.000 2.846 156 D HA -0.145 4.495 4.640 0.000 0.000 0.231 156 D C 1.085 177.310 176.300 -0.126 0.000 1.102 156 D CA 1.197 55.082 54.000 -0.192 0.000 0.744 156 D CB -1.034 39.689 40.800 -0.129 0.000 1.092 156 D HN 1.054 nan 8.370 nan 0.000 0.437 157 G N -0.942 107.786 108.800 -0.120 0.000 2.267 157 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 157 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 157 G C 0.399 175.259 174.900 -0.066 0.000 0.998 157 G CA 0.599 45.651 45.100 -0.080 0.000 0.620 157 G HN 0.600 nan 8.290 nan 0.000 0.529 158 S N 1.075 116.727 115.700 -0.080 0.000 2.438 158 S HA 0.471 4.941 4.470 0.000 0.000 0.293 158 S C 0.144 174.712 174.600 -0.054 0.000 1.141 158 S CA -0.380 57.783 58.200 -0.061 0.000 1.080 158 S CB 1.786 64.947 63.200 -0.064 0.000 0.978 158 S HN 0.518 nan 8.310 nan 0.000 0.479 159 E N 2.098 122.285 120.200 -0.021 0.000 2.417 159 E HA -0.012 4.338 4.350 0.000 0.000 0.261 159 E C 0.012 176.619 176.600 0.011 0.000 1.000 159 E CA -0.172 56.235 56.400 0.011 0.000 0.919 159 E CB 0.408 30.121 29.700 0.021 0.000 0.955 159 E HN 0.305 nan 8.360 nan 0.000 0.455 160 R N 3.588 124.112 120.500 0.039 0.000 2.575 160 R HA 0.087 4.427 4.340 0.000 0.000 0.281 160 R C -0.891 175.436 176.300 0.045 0.000 1.272 160 R CA -0.545 55.563 56.100 0.013 0.000 1.417 160 R CB 0.169 30.451 30.300 -0.031 0.000 1.121 160 R HN 0.390 nan 8.270 nan 0.000 0.583 161 Q N 1.086 120.914 119.800 0.046 0.000 2.620 161 Q HA 0.332 4.672 4.340 0.000 0.000 0.333 161 Q C -0.576 175.443 176.000 0.032 0.000 1.017 161 Q CA -0.264 55.575 55.803 0.061 0.000 0.962 161 Q CB -0.111 28.665 28.738 0.063 0.000 1.297 161 Q HN 0.293 nan 8.270 nan 0.000 0.419 162 N N 0.189 118.888 118.700 -0.001 0.000 2.308 162 N HA 0.425 5.165 4.740 0.000 0.000 0.283 162 N C -0.316 175.164 175.510 -0.050 0.000 1.105 162 N CA 0.287 53.330 53.050 -0.013 0.000 0.840 162 N CB 1.728 40.211 38.487 -0.007 0.000 1.633 162 N HN 0.385 nan 8.380 nan 0.000 0.476 163 G N 1.015 109.790 108.800 -0.042 0.000 2.198 163 G HA2 -0.193 3.768 3.960 0.000 0.000 0.257 163 G HA3 -0.193 3.768 3.960 0.000 0.000 0.257 163 G C -0.589 174.242 174.900 -0.115 0.000 1.042 163 G CA 0.486 45.546 45.100 -0.066 0.000 0.791 163 G HN 0.477 nan 8.290 nan 0.000 0.502 164 V N 0.922 120.782 119.914 -0.091 0.000 2.417 164 V HA 0.589 4.709 4.120 0.000 0.000 0.291 164 V C 0.641 176.716 176.094 -0.031 0.000 1.024 164 V CA -0.816 61.419 62.300 -0.108 0.000 0.861 164 V CB 1.893 33.678 31.823 -0.064 0.000 0.985 164 V HN 0.299 nan 8.190 nan 0.000 0.436 165 L N 5.379 126.573 121.223 -0.049 0.000 2.265 165 L HA 0.518 4.858 4.340 0.000 0.000 0.289 165 L C -0.003 176.820 176.870 -0.079 0.000 1.033 165 L CA -0.090 54.724 54.840 -0.043 0.000 0.814 165 L CB 1.011 43.041 42.059 -0.049 0.000 1.203 165 L HN 0.708 nan 8.230 nan 0.000 0.423 166 N N 1.791 120.398 118.700 -0.154 0.000 2.361 166 N HA 0.484 5.224 4.740 0.000 0.000 0.302 166 N C -1.096 173.961 175.510 -0.755 0.000 1.074 166 N CA -0.418 52.369 53.050 -0.438 0.000 0.850 166 N CB 2.332 40.534 38.487 -0.475 0.000 1.228 166 N HN 0.361 nan 8.380 nan 0.000 0.491 167 S N 1.052 116.247 115.700 -0.842 0.000 2.549 167 S HA 0.566 5.036 4.470 0.000 0.000 0.280 167 S C -1.750 172.454 174.600 -0.660 0.000 1.109 167 S CA -0.672 57.173 58.200 -0.592 0.000 0.905 167 S CB 0.957 64.050 63.200 -0.177 0.000 1.081 167 S HN 0.476 nan 8.310 nan 0.000 0.477 168 W N 2.207 123.585 121.300 0.130 0.000 2.781 168 W HA 0.411 5.071 4.660 0.000 0.000 0.345 168 W C 0.123 176.716 176.519 0.124 0.000 1.085 168 W CA -0.757 56.677 57.345 0.148 0.000 1.198 168 W CB 1.478 31.023 29.460 0.141 0.000 1.423 168 W HN 0.760 nan 8.180 nan 0.000 0.532 169 T N -1.377 113.370 114.554 0.321 0.000 2.934 169 T HA 0.288 4.638 4.350 0.000 0.000 0.283 169 T C -0.156 174.686 174.700 0.238 0.000 1.005 169 T CA -0.652 61.570 62.100 0.203 0.000 1.041 169 T CB 1.893 70.827 68.868 0.111 0.000 1.042 169 T HN 0.150 nan 8.240 nan 0.000 0.505 170 D N 1.125 121.620 120.400 0.158 0.000 2.344 170 D HA 0.105 4.745 4.640 0.000 0.000 0.244 170 D C 0.428 176.765 176.300 0.062 0.000 1.134 170 D CA -0.195 53.899 54.000 0.156 0.000 0.930 170 D CB 0.790 41.650 40.800 0.100 0.000 1.175 170 D HN 0.707 nan 8.370 nan 0.000 0.437 171 Q N 1.015 120.817 119.800 0.003 0.000 2.310 171 Q HA -0.133 4.207 4.340 0.000 0.000 0.315 171 Q C -0.666 175.202 176.000 -0.220 0.000 1.081 171 Q CA 0.289 55.863 55.803 -0.382 0.000 0.981 171 Q CB 0.396 28.932 28.738 -0.336 0.000 1.184 171 Q HN 0.276 nan 8.270 nan 0.000 0.389 172 D N 1.303 121.543 120.400 -0.267 0.000 2.401 172 D HA -0.018 4.622 4.640 0.000 0.000 0.254 172 D C 0.837 177.064 176.300 -0.121 0.000 1.192 172 D CA 0.562 54.469 54.000 -0.155 0.000 0.885 172 D CB 0.785 41.495 40.800 -0.151 0.000 1.147 172 D HN 0.599 nan 8.370 nan 0.000 0.478 173 S N 3.308 118.962 115.700 -0.076 0.000 2.469 173 S HA -0.192 4.278 4.470 0.000 0.000 0.238 173 S C 1.547 176.114 174.600 -0.056 0.000 0.998 173 S CA 0.652 58.819 58.200 -0.055 0.000 0.957 173 S CB 0.026 63.206 63.200 -0.033 0.000 0.764 173 S HN 0.551 nan 8.310 nan 0.000 0.514 174 K N 1.831 122.193 120.400 -0.063 0.000 2.107 174 K HA -0.035 4.285 4.320 0.000 0.000 0.211 174 K C 1.391 177.950 176.600 -0.068 0.000 1.024 174 K CA 1.258 57.512 56.287 -0.056 0.000 0.953 174 K CB -0.207 32.264 32.500 -0.049 0.000 0.831 174 K HN 0.426 nan 8.250 nan 0.000 0.454 175 D N -0.657 119.695 120.400 -0.080 0.000 2.350 175 D HA 0.044 4.684 4.640 0.000 0.000 0.213 175 D C -0.081 176.143 176.300 -0.127 0.000 1.031 175 D CA 0.307 54.254 54.000 -0.088 0.000 0.861 175 D CB 0.505 41.263 40.800 -0.070 0.000 0.926 175 D HN 0.176 nan 8.370 nan 0.000 0.520 176 S N -1.158 114.448 115.700 -0.156 0.000 3.593 176 S HA -0.168 4.303 4.470 0.000 0.000 0.301 176 S C 0.512 174.945 174.600 -0.278 0.000 1.209 176 S CA 0.910 58.981 58.200 -0.214 0.000 0.878 176 S CB -2.546 60.537 63.200 -0.195 0.000 1.000 176 S HN 0.842 nan 8.310 nan 0.000 0.578 177 T N -1.514 112.879 114.554 -0.268 0.000 2.893 177 T HA 0.795 5.146 4.350 0.000 0.000 0.279 177 T C -0.332 174.025 174.700 -0.572 0.000 0.991 177 T CA -0.637 61.319 62.100 -0.242 0.000 0.950 177 T CB 0.999 69.807 68.868 -0.100 0.000 1.223 177 T HN 0.175 nan 8.240 nan 0.000 0.585 178 Y N -0.968 119.119 120.300 -0.355 0.000 2.570 178 Y HA 0.682 5.232 4.550 0.000 0.000 0.345 178 Y C 0.287 175.748 175.900 -0.732 0.000 1.014 178 Y CA -0.860 56.936 58.100 -0.507 0.000 1.063 178 Y CB 2.705 40.798 38.460 -0.611 0.000 1.272 178 Y HN 0.788 nan 8.280 nan 0.000 0.477 179 S N 2.392 118.013 115.700 -0.132 0.000 2.595 179 S HA 0.819 5.289 4.470 0.000 0.000 0.281 179 S C -1.211 173.582 174.600 0.321 0.000 1.117 179 S CA -0.981 57.279 58.200 0.100 0.000 0.873 179 S CB 2.018 65.256 63.200 0.064 0.000 1.108 179 S HN 0.637 nan 8.310 nan 0.000 0.477 180 M N 0.482 120.328 119.600 0.409 0.000 2.413 180 M HA 0.707 5.188 4.480 0.000 0.000 0.287 180 M C -1.197 175.230 176.300 0.211 0.000 1.186 180 M CA -0.548 54.897 55.300 0.243 0.000 0.927 180 M CB 2.130 34.900 32.600 0.283 0.000 1.715 180 M HN 0.529 nan 8.290 nan 0.000 0.478 181 S N 1.790 117.542 115.700 0.087 0.000 2.472 181 S HA 0.752 5.223 4.470 0.000 0.000 0.303 181 S C -0.826 173.748 174.600 -0.044 0.000 1.099 181 S CA -0.492 57.803 58.200 0.157 0.000 1.077 181 S CB 1.799 65.170 63.200 0.285 0.000 1.031 181 S HN 0.860 nan 8.310 nan 0.000 0.487 182 S N 2.669 118.372 115.700 0.004 0.000 2.733 182 S HA 0.528 4.998 4.470 0.000 0.000 0.307 182 S C -0.883 173.863 174.600 0.244 0.000 1.127 182 S CA -0.502 57.768 58.200 0.117 0.000 1.097 182 S CB 0.573 63.911 63.200 0.229 0.000 1.003 182 S HN 0.810 nan 8.310 nan 0.000 0.477 183 T N 5.828 120.428 114.554 0.076 0.000 2.781 183 T HA 0.334 4.684 4.350 0.000 0.000 0.305 183 T C -0.148 174.440 174.700 -0.187 0.000 1.001 183 T CA -0.356 61.735 62.100 -0.015 0.000 0.950 183 T CB 0.496 69.324 68.868 -0.066 0.000 0.955 183 T HN 0.642 nan 8.240 nan 0.000 0.471 184 L N 3.975 124.905 121.223 -0.489 0.000 2.331 184 L HA 0.518 4.858 4.340 0.000 0.000 0.278 184 L C 0.253 176.890 176.870 -0.388 0.000 1.106 184 L CA -0.141 54.261 54.840 -0.730 0.000 0.824 184 L CB 1.038 42.193 42.059 -1.507 0.000 1.142 184 L HN 0.563 nan 8.230 nan 0.000 0.443 185 T N 5.081 119.478 114.554 -0.261 0.000 2.809 185 T HA 0.593 4.943 4.350 0.000 0.000 0.284 185 T C -0.299 174.337 174.700 -0.107 0.000 0.992 185 T CA -0.479 61.523 62.100 -0.163 0.000 0.957 185 T CB 0.724 69.521 68.868 -0.118 0.000 0.942 185 T HN 0.462 nan 8.240 nan 0.000 0.439 186 L N 3.252 124.433 121.223 -0.070 0.000 2.606 186 L HA 0.825 5.165 4.340 0.000 0.000 0.255 186 L C 0.675 177.554 176.870 0.015 0.000 1.501 186 L CA -0.955 53.892 54.840 0.013 0.000 1.593 186 L CB 0.913 43.048 42.059 0.125 0.000 2.049 186 L HN 0.769 nan 8.230 nan 0.000 0.576 187 T N -4.041 110.556 114.554 0.071 0.000 2.906 187 T HA 0.330 4.680 4.350 0.000 0.000 0.295 187 T C 0.415 175.179 174.700 0.106 0.000 1.061 187 T CA -0.800 61.332 62.100 0.054 0.000 1.000 187 T CB 1.908 70.803 68.868 0.046 0.000 1.103 187 T HN 0.519 nan 8.240 nan 0.000 0.486 188 K N 0.650 121.092 120.400 0.070 0.000 2.059 188 K HA -0.250 4.070 4.320 0.000 0.000 0.212 188 K C 1.109 177.795 176.600 0.143 0.000 1.050 188 K CA 2.451 58.802 56.287 0.107 0.000 0.927 188 K CB -0.373 32.159 32.500 0.054 0.000 0.714 188 K HN 0.682 nan 8.250 nan 0.000 0.447 189 D N -0.068 120.385 120.400 0.088 0.000 2.123 189 D HA -0.126 4.515 4.640 0.000 0.000 0.200 189 D C 1.862 178.196 176.300 0.057 0.000 0.976 189 D CA 0.941 54.977 54.000 0.060 0.000 0.831 189 D CB 0.066 40.886 40.800 0.033 0.000 0.974 189 D HN 0.285 nan 8.370 nan 0.000 0.469 190 E N -0.614 119.640 120.200 0.091 0.000 2.106 190 E HA -0.188 4.162 4.350 0.000 0.000 0.192 190 E C 1.830 178.537 176.600 0.178 0.000 0.984 190 E CA 0.533 56.994 56.400 0.103 0.000 0.806 190 E CB -0.050 29.741 29.700 0.150 0.000 0.750 190 E HN 0.369 nan 8.360 nan 0.000 0.458 191 Y N 1.631 122.020 120.300 0.148 0.000 2.181 191 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 191 Y C 1.813 177.850 175.900 0.228 0.000 1.146 191 Y CA 1.785 60.031 58.100 0.242 0.000 1.164 191 Y CB -0.017 38.490 38.460 0.078 0.000 0.982 191 Y HN -0.021 nan 8.280 nan 0.000 0.515 192 E N 0.049 120.279 120.200 0.050 0.000 2.516 192 E HA -0.069 4.282 4.350 0.000 0.000 0.199 192 E C 1.906 178.435 176.600 -0.117 0.000 1.069 192 E CA 0.285 56.664 56.400 -0.035 0.000 0.876 192 E CB -0.180 29.547 29.700 0.045 0.000 0.843 192 E HN 0.397 nan 8.360 nan 0.000 0.530 193 R N -0.357 120.008 120.500 -0.224 0.000 2.280 193 R HA 0.031 4.372 4.340 0.000 0.000 0.195 193 R C 0.041 175.971 176.300 -0.617 0.000 0.935 193 R CA 0.345 56.191 56.100 -0.423 0.000 1.033 193 R CB 0.272 30.242 30.300 -0.550 0.000 0.964 193 R HN 0.168 nan 8.270 nan 0.000 0.489 194 H N -1.958 117.054 119.070 -0.097 0.000 2.812 194 H HA 0.214 4.770 4.556 0.000 0.000 0.355 194 H C -0.158 175.049 175.328 -0.201 0.000 1.207 194 H CA -0.758 55.170 56.048 -0.199 0.000 1.217 194 H CB 1.590 31.135 29.762 -0.361 0.000 1.874 194 H HN -0.022 nan 8.280 nan 0.000 0.581 195 N N -0.376 118.249 118.700 -0.126 0.000 2.677 195 N HA -0.008 4.732 4.740 0.000 0.000 0.242 195 N C -0.448 174.973 175.510 -0.149 0.000 1.044 195 N CA 0.167 53.177 53.050 -0.066 0.000 0.934 195 N CB 0.876 39.341 38.487 -0.037 0.000 1.595 195 N HN 0.250 nan 8.380 nan 0.000 0.459 196 S N 1.033 116.548 115.700 -0.309 0.000 2.430 196 S HA 0.363 4.833 4.470 0.000 0.000 0.289 196 S C -1.337 172.867 174.600 -0.661 0.000 1.143 196 S CA -0.280 57.706 58.200 -0.356 0.000 1.067 196 S CB 0.160 63.228 63.200 -0.220 0.000 0.964 196 S HN 0.194 nan 8.310 nan 0.000 0.485 197 Y N 1.594 121.631 120.300 -0.439 0.000 2.335 197 Y HA 0.462 5.012 4.550 0.000 0.000 0.338 197 Y C 0.701 176.372 175.900 -0.381 0.000 0.977 197 Y CA -0.611 57.240 58.100 -0.415 0.000 1.114 197 Y CB 1.762 39.818 38.460 -0.674 0.000 1.182 197 Y HN 0.413 nan 8.280 nan 0.000 0.463 198 T N 2.309 116.845 114.554 -0.030 0.000 2.893 198 T HA 0.350 4.701 4.350 0.000 0.000 0.293 198 T C -1.454 173.146 174.700 -0.166 0.000 1.027 198 T CA -0.614 61.430 62.100 -0.093 0.000 0.988 198 T CB 1.412 70.218 68.868 -0.104 0.000 1.043 198 T HN 0.698 nan 8.240 nan 0.000 0.461 199 c N 3.672 122.076 118.600 -0.327 0.000 2.321 199 c HA 0.514 5.084 4.570 0.000 0.000 0.323 199 c C -0.299 173.576 174.090 -0.358 0.000 1.191 199 c CA -0.485 55.480 56.329 -0.606 0.000 1.455 199 c CB -0.888 41.154 42.510 -0.781 0.000 2.083 199 c HN 0.912 nan 8.230 nan 0.000 0.442 200 E N 3.505 123.522 120.200 -0.305 0.000 2.175 200 E HA 0.602 4.952 4.350 0.000 0.000 0.278 200 E C -0.462 176.035 176.600 -0.172 0.000 0.969 200 E CA -0.231 56.058 56.400 -0.184 0.000 0.796 200 E CB 1.844 31.471 29.700 -0.121 0.000 1.104 200 E HN 0.792 nan 8.360 nan 0.000 0.395 201 A N 2.582 125.322 122.820 -0.133 0.000 2.287 201 A HA 0.419 4.740 4.320 0.000 0.000 0.317 201 A C -0.358 177.183 177.584 -0.072 0.000 1.220 201 A CA -0.725 51.239 52.037 -0.122 0.000 0.835 201 A CB 0.833 19.744 19.000 -0.149 0.000 1.180 201 A HN 0.506 nan 8.150 nan 0.000 0.500 202 T N 2.725 117.246 114.554 -0.055 0.000 2.910 202 T HA 0.382 4.732 4.350 0.000 0.000 0.323 202 T C -0.499 174.207 174.700 0.010 0.000 1.091 202 T CA 0.090 62.177 62.100 -0.022 0.000 0.960 202 T CB -0.323 68.531 68.868 -0.023 0.000 1.024 202 T HN 0.702 nan 8.240 nan 0.000 0.509 203 H N 2.163 121.175 119.070 -0.097 0.000 2.529 203 H HA 0.401 4.957 4.556 0.000 0.000 0.348 203 H C 0.975 176.280 175.328 -0.038 0.000 1.152 203 H CA -1.364 54.629 56.048 -0.092 0.000 1.202 203 H CB 1.359 31.055 29.762 -0.110 0.000 1.562 203 H HN 0.373 nan 8.280 nan 0.000 0.515 204 K N 0.785 120.882 120.400 -0.505 0.000 2.675 204 K HA -0.084 4.236 4.320 0.000 0.000 0.194 204 K C 0.623 177.080 176.600 -0.238 0.000 1.029 204 K CA 1.607 57.698 56.287 -0.327 0.000 0.980 204 K CB -0.532 31.777 32.500 -0.317 0.000 0.803 204 K HN 0.552 nan 8.250 nan 0.000 0.493 205 T N -4.097 110.347 114.554 -0.183 0.000 3.044 205 T HA 0.180 4.530 4.350 0.000 0.000 0.260 205 T C 1.256 175.980 174.700 0.039 0.000 1.019 205 T CA 0.061 62.165 62.100 0.007 0.000 0.921 205 T CB 0.123 69.109 68.868 0.196 0.000 1.053 205 T HN 0.307 nan 8.240 nan 0.000 0.533 206 S N -0.217 115.491 115.700 0.015 0.000 3.448 206 S HA 0.184 4.654 4.470 0.000 0.000 0.254 206 S C 1.296 175.894 174.600 -0.004 0.000 1.102 206 S CA 0.837 59.047 58.200 0.016 0.000 0.797 206 S CB 0.015 63.232 63.200 0.028 0.000 0.891 206 S HN 0.271 nan 8.310 nan 0.000 0.474 207 T N 1.241 115.787 114.554 -0.014 0.000 11.701 207 T HA -0.236 4.114 4.350 0.000 0.000 0.417 207 T C 0.445 175.136 174.700 -0.015 0.000 1.459 207 T CA 2.025 64.114 62.100 -0.019 0.000 2.421 207 T CB -1.897 66.959 68.868 -0.019 0.000 2.867 207 T HN 0.775 nan 8.240 nan 0.000 0.931 208 S N 2.994 118.687 115.700 -0.011 0.000 3.158 208 S HA 0.493 4.963 4.470 0.000 0.000 0.215 208 S C -2.576 172.015 174.600 -0.015 0.000 1.359 208 S CA -1.462 56.730 58.200 -0.013 0.000 0.974 208 S CB 0.080 63.275 63.200 -0.009 0.000 1.336 208 S HN 0.232 nan 8.310 nan 0.000 0.488 209 P HA -0.160 nan 4.420 nan 0.000 0.271 209 P C -0.605 176.674 177.300 -0.034 0.000 1.145 209 P CA 0.744 63.824 63.100 -0.032 0.000 0.751 209 P CB 0.177 31.850 31.700 -0.045 0.000 0.742 210 I N 2.559 123.105 120.570 -0.040 0.000 2.379 210 I HA 0.099 4.269 4.170 0.000 0.000 0.290 210 I C 0.134 176.212 176.117 -0.065 0.000 1.063 210 I CA -0.291 60.986 61.300 -0.039 0.000 1.351 210 I CB 0.577 38.556 38.000 -0.035 0.000 1.410 210 I HN -0.022 nan 8.210 nan 0.000 0.505 211 V N 7.445 127.324 119.914 -0.057 0.000 2.417 211 V HA 0.440 4.560 4.120 0.000 0.000 0.291 211 V C -0.012 176.042 176.094 -0.066 0.000 1.024 211 V CA -0.787 61.468 62.300 -0.075 0.000 0.861 211 V CB 1.662 33.446 31.823 -0.065 0.000 0.985 211 V HN 0.531 nan 8.190 nan 0.000 0.436 212 K N 2.979 123.326 120.400 -0.089 0.000 2.426 212 K HA 0.783 5.104 4.320 0.000 0.000 0.254 212 K C -0.820 175.743 176.600 -0.061 0.000 0.936 212 K CA -0.281 55.968 56.287 -0.063 0.000 0.801 212 K CB 2.293 34.751 32.500 -0.070 0.000 1.139 212 K HN 0.786 nan 8.250 nan 0.000 0.424 213 S N 1.550 117.240 115.700 -0.016 0.000 2.720 213 S HA 0.811 5.281 4.470 0.000 0.000 0.287 213 S C -1.081 173.585 174.600 0.110 0.000 1.168 213 S CA -0.876 57.304 58.200 -0.034 0.000 0.832 213 S CB 1.269 64.418 63.200 -0.083 0.000 1.166 213 S HN 0.530 nan 8.310 nan 0.000 0.493 214 F N -1.221 118.784 119.950 0.091 0.000 2.770 214 F HA 0.636 5.163 4.527 0.000 0.000 0.313 214 F C -1.986 173.903 175.800 0.149 0.000 1.154 214 F CA -0.970 57.090 58.000 0.100 0.000 0.923 214 F CB 0.801 39.860 39.000 0.098 0.000 1.301 214 F HN 0.390 nan 8.300 nan 0.000 0.449 215 N N 2.045 121.007 118.700 0.436 0.000 2.392 215 N HA 0.311 5.051 4.740 0.000 0.000 0.283 215 N C 0.685 176.468 175.510 0.454 0.000 1.003 215 N CA -0.631 52.603 53.050 0.306 0.000 0.892 215 N CB 2.528 41.105 38.487 0.150 0.000 1.193 215 N HN 0.922 nan 8.380 nan 0.000 0.487 216 R N 2.676 123.452 120.500 0.459 0.000 2.143 216 R HA -0.257 4.083 4.340 0.000 0.000 0.239 216 R C 1.667 178.101 176.300 0.224 0.000 1.126 216 R CA 2.195 58.525 56.100 0.383 0.000 0.927 216 R CB -0.125 30.277 30.300 0.169 0.000 0.860 216 R HN 0.644 nan 8.270 nan 0.000 0.433 217 N N 0.857 119.645 118.700 0.146 0.000 2.142 217 N HA -0.159 4.581 4.740 0.000 0.000 0.186 217 N C 0.020 175.586 175.510 0.093 0.000 1.023 217 N CA 1.771 54.880 53.050 0.098 0.000 0.852 217 N CB 0.096 38.620 38.487 0.062 0.000 0.998 217 N HN 0.592 nan 8.380 nan 0.000 0.424 220 C N 0.000 119.359 119.300 0.098 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.083 59.018 0.109 0.000 1.963 220 C CB 0.000 27.790 27.740 0.084 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568