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 1lo5_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.696 174.700 -0.007 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 4 R N 0.954 121.456 120.500 0.003 0.000 2.924 4 R HA 0.428 4.768 4.340 0.001 0.000 0.272 4 R C -2.343 173.938 176.300 -0.032 0.000 1.012 4 R CA -0.685 55.419 56.100 0.007 0.000 1.171 4 R CB -0.884 29.438 30.300 0.037 0.000 1.086 4 R HN 0.357 nan 8.270 nan 0.000 0.489 5 P HA 0.295 nan 4.420 nan 0.000 0.276 5 P C -0.880 176.223 177.300 -0.329 0.000 1.244 5 P CA -0.378 62.596 63.100 -0.210 0.000 0.801 5 P CB 0.847 32.420 31.700 -0.211 0.000 1.006 6 R N 1.167 121.357 120.500 -0.516 0.000 2.740 6 R HA 0.608 4.949 4.340 0.001 0.000 0.282 6 R C -0.943 174.896 176.300 -0.768 0.000 0.969 6 R CA -0.542 55.303 56.100 -0.424 0.000 0.918 6 R CB 0.981 31.168 30.300 -0.187 0.000 1.175 6 R HN 0.438 nan 8.270 nan 0.000 0.464 7 F N 1.744 121.718 119.950 0.040 0.000 2.540 7 F HA 0.544 5.072 4.527 0.001 0.000 0.317 7 F C -0.150 175.710 175.800 0.100 0.000 1.104 7 F CA -0.990 57.051 58.000 0.067 0.000 0.913 7 F CB 1.709 40.799 39.000 0.149 0.000 1.170 7 F HN 0.202 nan 8.300 nan 0.000 0.450 8 L N 3.273 124.631 121.223 0.225 0.000 2.393 8 L HA 0.628 4.969 4.340 0.001 0.000 0.260 8 L C -2.035 175.101 176.870 0.443 0.000 1.002 8 L CA -0.671 54.317 54.840 0.246 0.000 0.818 8 L CB 2.677 44.790 42.059 0.091 0.000 1.369 8 L HN 0.768 nan 8.230 nan 0.000 0.412 9 W N 5.267 126.673 121.300 0.176 0.000 2.830 9 W HA 0.504 5.164 4.660 0.001 0.000 0.335 9 W C -1.739 174.855 176.519 0.124 0.000 1.043 9 W CA -0.474 56.989 57.345 0.196 0.000 1.239 9 W CB 1.969 31.543 29.460 0.190 0.000 1.378 9 W HN 0.599 nan 8.180 nan 0.000 0.456 10 Q N 3.971 123.532 119.800 -0.399 0.000 2.342 10 Q HA 0.565 4.905 4.340 0.001 0.000 0.267 10 Q C -1.568 174.063 176.000 -0.615 0.000 1.038 10 Q CA -0.996 54.597 55.803 -0.350 0.000 0.832 10 Q CB 3.177 31.796 28.738 -0.198 0.000 1.323 10 Q HN 0.465 nan 8.270 nan 0.000 0.448 11 L N 2.244 123.248 121.223 -0.366 0.000 2.438 11 L HA 0.529 4.869 4.340 0.001 0.000 0.270 11 L C -1.800 174.941 176.870 -0.215 0.000 0.972 11 L CA -0.142 54.486 54.840 -0.354 0.000 0.831 11 L CB 1.698 43.645 42.059 -0.186 0.000 1.273 11 L HN 0.450 nan 8.230 nan 0.000 0.405 12 K N 4.995 125.209 120.400 -0.309 0.000 2.427 12 K HA 0.541 4.861 4.320 0.001 0.000 0.252 12 K C -1.680 174.710 176.600 -0.350 0.000 0.931 12 K CA -0.365 55.808 56.287 -0.190 0.000 0.793 12 K CB 2.214 34.643 32.500 -0.117 0.000 1.211 12 K HN 0.340 nan 8.250 nan 0.000 0.426 13 F N 2.119 122.078 119.950 0.015 0.000 2.382 13 F HA 0.247 4.774 4.527 0.001 0.000 0.361 13 F C 0.119 175.948 175.800 0.049 0.000 1.109 13 F CA -0.617 57.404 58.000 0.034 0.000 1.031 13 F CB 1.477 40.513 39.000 0.059 0.000 1.234 13 F HN 0.313 nan 8.300 nan 0.000 0.445 14 E N 2.651 122.903 120.200 0.087 0.000 2.179 14 E HA 0.456 4.806 4.350 0.001 0.000 0.275 14 E C -1.199 175.260 176.600 -0.234 0.000 0.945 14 E CA -0.759 55.580 56.400 -0.103 0.000 0.792 14 E CB 1.850 31.428 29.700 -0.204 0.000 1.125 14 E HN 0.425 nan 8.360 nan 0.000 0.397 15 c N 3.591 121.944 118.600 -0.411 0.000 2.301 15 c HA 0.240 4.810 4.570 0.001 0.000 0.313 15 c C -0.297 173.210 174.090 -0.971 0.000 1.121 15 c CA -0.846 55.090 56.329 -0.655 0.000 1.507 15 c CB -0.782 41.351 42.510 -0.627 0.000 1.975 15 c HN 0.650 nan 8.230 nan 0.000 0.425 16 H N 2.591 121.256 119.070 -0.676 0.000 2.782 16 H HA 0.245 4.801 4.556 0.001 0.000 0.285 16 H C -0.626 173.946 175.328 -1.260 0.000 1.093 16 H CA 0.046 55.624 56.048 -0.783 0.000 1.410 16 H CB 0.377 29.799 29.762 -0.566 0.000 1.439 16 H HN 0.480 nan 8.280 nan 0.000 0.469 17 F N 4.229 123.813 119.950 -0.609 0.000 2.371 17 F HA 0.257 4.785 4.527 0.001 0.000 0.363 17 F C 0.044 175.585 175.800 -0.431 0.000 1.122 17 F CA -0.566 57.089 58.000 -0.575 0.000 1.129 17 F CB 0.183 38.883 39.000 -0.501 0.000 1.173 17 F HN 0.323 nan 8.300 nan 0.000 0.489 18 F N 2.037 122.042 119.950 0.092 0.000 2.427 18 F HA 0.281 4.808 4.527 0.001 0.000 0.346 18 F C 0.771 176.586 175.800 0.026 0.000 1.120 18 F CA -1.302 56.726 58.000 0.046 0.000 1.033 18 F CB 1.289 40.301 39.000 0.020 0.000 1.126 18 F HN 0.557 nan 8.300 nan 0.000 0.462 19 N N 2.350 121.171 118.700 0.201 0.000 2.783 19 N HA -0.174 4.566 4.740 0.001 0.000 0.247 19 N C 0.606 176.146 175.510 0.049 0.000 1.089 19 N CA 1.135 54.248 53.050 0.105 0.000 0.690 19 N CB -0.927 37.617 38.487 0.096 0.000 0.991 19 N HN 1.126 nan 8.380 nan 0.000 0.552 20 G N -2.350 106.456 108.800 0.010 0.000 3.329 20 G HA2 -0.333 3.627 3.960 0.001 0.000 0.220 20 G HA3 -0.333 3.627 3.960 0.001 0.000 0.220 20 G C 0.817 175.530 174.900 -0.312 0.000 1.358 20 G CA 0.917 45.971 45.100 -0.077 0.000 0.856 20 G HN 1.068 nan 8.290 nan 0.000 0.551 21 T N -0.480 113.984 114.554 -0.150 0.000 3.669 21 T HA 0.140 4.490 4.350 0.001 0.000 0.294 21 T C 1.184 175.881 174.700 -0.005 0.000 0.884 21 T CA 0.783 62.796 62.100 -0.145 0.000 0.815 21 T CB 0.027 68.817 68.868 -0.130 0.000 1.215 21 T HN 0.426 nan 8.240 nan 0.000 0.815 22 E N 1.251 121.462 120.200 0.017 0.000 2.265 22 E HA -0.016 4.334 4.350 0.001 0.000 0.196 22 E C 1.035 177.674 176.600 0.065 0.000 0.996 22 E CA 0.709 57.135 56.400 0.042 0.000 0.832 22 E CB 0.387 30.114 29.700 0.045 0.000 0.756 22 E HN 0.235 nan 8.360 nan 0.000 0.491 23 R N 0.386 120.937 120.500 0.085 0.000 2.515 23 R HA 0.335 4.675 4.340 0.001 0.000 0.291 23 R C -1.748 174.561 176.300 0.014 0.000 1.046 23 R CA -0.312 55.857 56.100 0.115 0.000 0.914 23 R CB 1.464 31.913 30.300 0.247 0.000 1.191 23 R HN -0.168 nan 8.270 nan 0.000 0.435 24 V N 3.882 123.777 119.914 -0.032 0.000 2.914 24 V HA 0.646 4.766 4.120 0.001 0.000 0.314 24 V C -0.658 175.337 176.094 -0.165 0.000 1.084 24 V CA -0.975 61.204 62.300 -0.202 0.000 0.963 24 V CB 2.050 33.806 31.823 -0.110 0.000 1.025 24 V HN 0.764 nan 8.190 nan 0.000 0.432 25 R N 2.967 123.307 120.500 -0.267 0.000 2.569 25 R HA 0.539 4.880 4.340 0.001 0.000 0.293 25 R C -2.016 174.222 176.300 -0.104 0.000 1.186 25 R CA -0.630 55.410 56.100 -0.100 0.000 0.956 25 R CB 1.476 31.794 30.300 0.030 0.000 1.196 25 R HN 0.666 nan 8.270 nan 0.000 0.444 26 L N 4.838 126.035 121.223 -0.043 0.000 2.305 26 L HA 0.408 4.748 4.340 0.001 0.000 0.281 26 L C -1.246 175.651 176.870 0.045 0.000 1.085 26 L CA -0.231 54.624 54.840 0.025 0.000 0.813 26 L CB 1.269 43.419 42.059 0.151 0.000 1.157 26 L HN 0.703 nan 8.230 nan 0.000 0.436 27 L N 5.130 126.382 121.223 0.049 0.000 2.488 27 L HA 0.379 4.720 4.340 0.001 0.000 0.250 27 L C -0.240 176.634 176.870 0.007 0.000 1.280 27 L CA -0.059 54.799 54.840 0.030 0.000 0.929 27 L CB 0.684 42.781 42.059 0.063 0.000 1.200 27 L HN 0.735 nan 8.230 nan 0.000 0.495 28 E N 3.056 123.276 120.200 0.034 0.000 2.415 28 E HA 0.123 4.473 4.350 0.001 0.000 0.260 28 E C -0.688 175.807 176.600 -0.175 0.000 1.016 28 E CA 0.003 56.302 56.400 -0.168 0.000 0.924 28 E CB 0.423 30.030 29.700 -0.154 0.000 0.961 28 E HN 0.462 nan 8.360 nan 0.000 0.459 29 R N 3.578 123.921 120.500 -0.263 0.000 2.480 29 R HA 0.396 4.736 4.340 0.001 0.000 0.306 29 R C -1.126 175.043 176.300 -0.217 0.000 0.958 29 R CA -0.670 55.334 56.100 -0.160 0.000 0.861 29 R CB 1.550 31.781 30.300 -0.115 0.000 1.171 29 R HN 0.402 nan 8.270 nan 0.000 0.445 30 C N 4.211 123.444 119.300 -0.111 0.000 2.273 30 C HA 0.582 5.042 4.460 0.001 0.000 0.328 30 C C -0.275 174.575 174.990 -0.233 0.000 1.275 30 C CA -0.682 58.211 59.018 -0.208 0.000 1.704 30 C CB -0.525 27.294 27.740 0.131 0.000 2.326 30 C HN 0.648 nan 8.230 nan 0.000 0.517 31 I N 3.548 123.834 120.570 -0.473 0.000 2.498 31 I HA 0.338 4.509 4.170 0.001 0.000 0.290 31 I C -0.607 175.440 176.117 -0.118 0.000 1.032 31 I CA -0.465 60.705 61.300 -0.216 0.000 1.073 31 I CB 1.091 38.989 38.000 -0.171 0.000 1.251 31 I HN 0.582 nan 8.210 nan 0.000 0.426 32 Y N 7.357 127.683 120.300 0.043 0.000 2.328 32 Y HA 0.448 4.998 4.550 0.001 0.000 0.337 32 Y C 0.848 176.836 175.900 0.145 0.000 0.966 32 Y CA -0.455 57.792 58.100 0.246 0.000 1.136 32 Y CB 0.517 39.191 38.460 0.357 0.000 1.170 32 Y HN 0.752 nan 8.280 nan 0.000 0.470 33 N N 3.142 121.724 118.700 -0.196 0.000 3.788 33 N HA -0.357 4.383 4.740 0.001 0.000 0.214 33 N C 0.484 175.926 175.510 -0.114 0.000 0.294 33 N CA 2.146 55.033 53.050 -0.271 0.000 2.466 33 N CB -0.882 37.326 38.487 -0.465 0.000 1.407 33 N HN 0.833 nan 8.380 nan 0.000 0.362 34 Q N 1.031 120.778 119.800 -0.088 0.000 2.028 34 Q HA 0.193 4.534 4.340 0.001 0.000 0.207 34 Q C -1.275 174.715 176.000 -0.017 0.000 0.776 34 Q CA 0.069 55.843 55.803 -0.048 0.000 1.015 34 Q CB 0.882 29.591 28.738 -0.049 0.000 1.215 34 Q HN 0.316 nan 8.270 nan 0.000 0.445 35 E N 1.682 121.890 120.200 0.015 0.000 2.129 35 E HA 0.112 4.463 4.350 0.001 0.000 0.268 35 E C -1.157 175.487 176.600 0.073 0.000 0.900 35 E CA -0.255 56.175 56.400 0.051 0.000 0.755 35 E CB 1.690 31.440 29.700 0.084 0.000 1.117 35 E HN 0.215 nan 8.360 nan 0.000 0.410 36 E N 2.251 122.475 120.200 0.040 0.000 2.328 36 E HA -0.006 4.344 4.350 0.001 0.000 0.265 36 E C 0.699 177.349 176.600 0.083 0.000 1.057 36 E CA 0.090 56.511 56.400 0.034 0.000 0.916 36 E CB 0.600 30.308 29.700 0.012 0.000 0.993 36 E HN 0.507 nan 8.360 nan 0.000 0.446 37 S N 3.433 119.207 115.700 0.124 0.000 2.456 37 S HA 0.083 4.554 4.470 0.001 0.000 0.224 37 S C 0.450 175.151 174.600 0.169 0.000 1.035 37 S CA -0.012 58.285 58.200 0.161 0.000 0.940 37 S CB 0.840 64.175 63.200 0.224 0.000 0.799 37 S HN 0.306 nan 8.310 nan 0.000 0.508 38 V N 1.995 122.031 119.914 0.202 0.000 3.000 38 V HA 0.706 4.826 4.120 0.001 0.000 0.300 38 V C -1.799 174.461 176.094 0.278 0.000 1.251 38 V CA -0.912 61.555 62.300 0.278 0.000 0.972 38 V CB 2.230 34.287 31.823 0.389 0.000 1.065 38 V HN 0.786 nan 8.190 nan 0.000 0.431 39 R N 4.423 125.080 120.500 0.263 0.000 2.739 39 R HA 0.620 4.960 4.340 0.001 0.000 0.271 39 R C -2.321 174.032 176.300 0.089 0.000 1.010 39 R CA -0.638 55.553 56.100 0.152 0.000 0.897 39 R CB 2.008 32.336 30.300 0.047 0.000 1.236 39 R HN 0.622 nan 8.270 nan 0.000 0.466 40 F N 1.531 121.314 119.950 -0.279 0.000 2.480 40 F HA 0.508 5.035 4.527 0.001 0.000 0.329 40 F C -1.238 174.410 175.800 -0.254 0.000 1.091 40 F CA -0.630 57.074 58.000 -0.494 0.000 0.972 40 F CB 2.023 40.441 39.000 -0.969 0.000 1.150 40 F HN 0.649 nan 8.300 nan 0.000 0.467 41 D N 2.635 122.360 120.400 -1.125 0.000 2.686 41 D HA 0.162 4.802 4.640 0.001 0.000 0.249 41 D C 0.573 176.331 176.300 -0.903 0.000 1.260 41 D CA -0.013 53.543 54.000 -0.739 0.000 0.910 41 D CB 2.077 42.661 40.800 -0.360 0.000 1.323 41 D HN 0.585 nan 8.370 nan 0.000 0.561 42 S N 2.625 117.991 115.700 -0.558 0.000 2.407 42 S HA -0.237 4.233 4.470 0.001 0.000 0.235 42 S C 1.032 175.509 174.600 -0.206 0.000 1.036 42 S CA 1.130 59.162 58.200 -0.280 0.000 1.013 42 S CB -0.065 63.105 63.200 -0.050 0.000 0.820 42 S HN 0.439 nan 8.310 nan 0.000 0.476 43 D N 0.465 120.755 120.400 -0.183 0.000 2.371 43 D HA 0.136 4.776 4.640 0.001 0.000 0.221 43 D C 1.409 177.632 176.300 -0.128 0.000 0.986 43 D CA 0.415 54.348 54.000 -0.111 0.000 0.899 43 D CB 0.231 40.988 40.800 -0.071 0.000 0.902 43 D HN 0.466 nan 8.370 nan 0.000 0.530 44 V N -1.858 117.928 119.914 -0.213 0.000 3.539 44 V HA 0.309 4.430 4.120 0.001 0.000 0.262 44 V C 1.866 177.856 176.094 -0.173 0.000 1.381 44 V CA 0.549 62.746 62.300 -0.172 0.000 1.060 44 V CB 0.727 32.440 31.823 -0.182 0.000 0.842 44 V HN 0.216 nan 8.190 nan 0.000 0.445 45 G N 1.657 110.274 108.800 -0.306 0.000 2.267 45 G HA2 -0.273 3.688 3.960 0.001 0.000 0.257 45 G HA3 -0.273 3.688 3.960 0.001 0.000 0.257 45 G C 0.169 175.115 174.900 0.076 0.000 0.998 45 G CA 0.712 45.734 45.100 -0.130 0.000 0.620 45 G HN 0.703 nan 8.290 nan 0.000 0.529 46 E N -1.039 119.146 120.200 -0.024 0.000 2.445 46 E HA 0.678 5.029 4.350 0.001 0.000 0.273 46 E C -0.913 175.829 176.600 0.236 0.000 0.961 46 E CA -1.440 55.122 56.400 0.271 0.000 0.807 46 E CB 0.982 30.834 29.700 0.254 0.000 1.362 46 E HN 0.137 nan 8.360 nan 0.000 0.453 47 Y N 0.335 120.865 120.300 0.383 0.000 2.326 47 Y HA 0.368 4.918 4.550 0.001 0.000 0.333 47 Y C 0.534 176.571 175.900 0.229 0.000 1.240 47 Y CA 0.094 58.409 58.100 0.359 0.000 1.365 47 Y CB 0.909 39.662 38.460 0.488 0.000 1.289 47 Y HN 0.209 nan 8.280 nan 0.000 0.548 48 R N 0.983 121.685 120.500 0.336 0.000 2.566 48 R HA 0.619 4.959 4.340 0.001 0.000 0.271 48 R C -1.067 175.351 176.300 0.197 0.000 1.071 48 R CA -1.010 55.216 56.100 0.209 0.000 0.915 48 R CB 1.849 32.217 30.300 0.112 0.000 1.228 48 R HN 0.771 nan 8.270 nan 0.000 0.449 49 A N 1.297 124.210 122.820 0.156 0.000 2.346 49 A HA 0.378 4.698 4.320 0.001 0.000 0.252 49 A C 0.973 178.616 177.584 0.099 0.000 1.089 49 A CA -0.129 51.985 52.037 0.130 0.000 0.797 49 A CB 0.480 19.536 19.000 0.094 0.000 1.047 49 A HN 0.645 nan 8.150 nan 0.000 0.494 50 V N -2.462 117.506 119.914 0.091 0.000 3.382 50 V HA 0.443 4.563 4.120 0.001 0.000 0.296 50 V C 0.178 176.309 176.094 0.062 0.000 1.529 50 V CA 0.840 63.181 62.300 0.069 0.000 1.048 50 V CB -0.697 31.164 31.823 0.065 0.000 0.878 50 V HN 1.587 nan 8.190 nan 0.000 0.442 51 T N -4.060 110.535 114.554 0.069 0.000 2.957 51 T HA 0.365 4.715 4.350 0.001 0.000 0.336 51 T C 0.371 175.107 174.700 0.059 0.000 1.462 51 T CA -0.061 62.076 62.100 0.063 0.000 1.073 51 T CB 2.039 70.952 68.868 0.075 0.000 1.319 51 T HN -0.050 nan 8.240 nan 0.000 0.485 52 E N 1.103 121.331 120.200 0.047 0.000 2.197 52 E HA -0.167 4.183 4.350 0.001 0.000 0.205 52 E C 1.906 178.524 176.600 0.030 0.000 1.029 52 E CA 1.650 58.071 56.400 0.034 0.000 0.828 52 E CB -0.388 29.329 29.700 0.029 0.000 0.737 52 E HN 0.701 nan 8.360 nan 0.000 0.464 53 L N -0.269 120.980 121.223 0.044 0.000 2.191 53 L HA -0.102 4.239 4.340 0.001 0.000 0.212 53 L C 2.456 179.344 176.870 0.029 0.000 1.103 53 L CA 1.107 55.966 54.840 0.032 0.000 0.769 53 L CB -0.669 41.426 42.059 0.059 0.000 0.908 53 L HN 0.181 nan 8.230 nan 0.000 0.438 54 G N -0.419 108.417 108.800 0.059 0.000 2.422 54 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 54 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 54 G C 1.614 176.530 174.900 0.026 0.000 1.140 54 G CA 0.243 45.383 45.100 0.068 0.000 0.775 54 G HN 0.231 nan 8.290 nan 0.000 0.545 55 R N 0.965 121.476 120.500 0.019 0.000 2.206 55 R HA -0.205 4.135 4.340 0.001 0.000 0.240 55 R C 0.182 176.460 176.300 -0.036 0.000 1.117 55 R CA 2.688 58.789 56.100 0.002 0.000 0.915 55 R CB -1.385 28.913 30.300 -0.004 0.000 0.888 55 R HN 0.317 nan 8.270 nan 0.000 0.432 56 P HA -0.207 nan 4.420 nan 0.000 0.216 56 P C 0.451 177.662 177.300 -0.148 0.000 1.167 56 P CA 1.765 64.791 63.100 -0.124 0.000 0.914 56 P CB -0.134 31.478 31.700 -0.147 0.000 0.793 57 D N -0.575 119.698 120.400 -0.210 0.000 2.137 57 D HA -0.234 4.406 4.640 0.001 0.000 0.189 57 D C 2.000 178.084 176.300 -0.361 0.000 0.998 57 D CA 1.967 55.677 54.000 -0.484 0.000 0.839 57 D CB -1.185 39.291 40.800 -0.539 0.000 0.962 57 D HN 0.086 nan 8.370 nan 0.000 0.446 58 A N 1.116 123.901 122.820 -0.058 0.000 1.852 58 A HA -0.294 4.027 4.320 0.001 0.000 0.217 58 A C 2.194 179.855 177.584 0.129 0.000 1.215 58 A CA 2.457 54.585 52.037 0.152 0.000 0.641 58 A CB -0.969 18.139 19.000 0.180 0.000 0.838 58 A HN 0.161 nan 8.150 nan 0.000 0.450 59 E N -1.396 118.849 120.200 0.075 0.000 2.147 59 E HA -0.201 4.149 4.350 0.001 0.000 0.199 59 E C 1.602 178.267 176.600 0.107 0.000 1.005 59 E CA 1.326 57.771 56.400 0.074 0.000 0.810 59 E CB -0.454 29.258 29.700 0.020 0.000 0.736 59 E HN 0.637 nan 8.360 nan 0.000 0.460 60 Y N 0.097 120.320 120.300 -0.129 0.000 2.285 60 Y HA -0.297 4.254 4.550 0.001 0.000 0.227 60 Y C 1.970 177.834 175.900 -0.059 0.000 1.003 60 Y CA 1.611 59.598 58.100 -0.188 0.000 1.003 60 Y CB -1.332 36.853 38.460 -0.459 0.000 0.994 60 Y HN 0.152 nan 8.280 nan 0.000 0.500 61 W N 0.645 121.860 121.300 -0.141 0.000 2.256 61 W HA -0.362 4.298 4.660 0.001 0.000 0.341 61 W C 2.116 178.585 176.519 -0.083 0.000 1.372 61 W CA 2.064 59.202 57.345 -0.345 0.000 1.342 61 W CB -1.851 27.126 29.460 -0.805 0.000 1.107 61 W HN 0.344 nan 8.180 nan 0.000 0.474 62 N N -0.063 118.815 118.700 0.296 0.000 2.417 62 N HA -0.165 4.575 4.740 0.001 0.000 0.187 62 N C 1.862 177.484 175.510 0.187 0.000 1.027 62 N CA 1.634 54.847 53.050 0.273 0.000 0.891 62 N CB -0.826 37.824 38.487 0.272 0.000 0.956 62 N HN 0.182 nan 8.380 nan 0.000 0.442 63 S N 0.385 116.190 115.700 0.174 0.000 2.355 63 S HA -0.091 4.379 4.470 0.001 0.000 0.222 63 S C 0.650 175.321 174.600 0.119 0.000 1.031 63 S CA 0.651 58.934 58.200 0.139 0.000 0.993 63 S CB -0.041 63.252 63.200 0.155 0.000 0.859 63 S HN 0.299 nan 8.310 nan 0.000 0.453 64 Q N 1.663 121.535 119.800 0.120 0.000 2.513 64 Q HA 0.185 4.525 4.340 0.001 0.000 0.227 64 Q C 0.955 177.001 176.000 0.077 0.000 1.257 64 Q CA -0.244 55.609 55.803 0.084 0.000 0.915 64 Q CB 0.755 29.530 28.738 0.061 0.000 1.507 64 Q HN 0.641 nan 8.270 nan 0.000 0.543 65 K N 0.048 120.492 120.400 0.074 0.000 2.360 65 K HA -0.220 4.101 4.320 0.001 0.000 0.201 65 K C 0.803 177.433 176.600 0.050 0.000 1.046 65 K CA 1.604 57.933 56.287 0.071 0.000 0.940 65 K CB 0.196 32.733 32.500 0.062 0.000 0.748 65 K HN 0.314 nan 8.250 nan 0.000 0.465 66 D N 0.683 121.106 120.400 0.037 0.000 2.123 66 D HA -0.091 4.550 4.640 0.001 0.000 0.200 66 D C 1.671 177.971 176.300 -0.000 0.000 0.976 66 D CA 0.814 54.825 54.000 0.018 0.000 0.831 66 D CB 0.045 40.854 40.800 0.015 0.000 0.974 66 D HN 0.283 nan 8.370 nan 0.000 0.469 67 L N -0.178 121.041 121.223 -0.006 0.000 2.072 67 L HA -0.075 4.265 4.340 0.001 0.000 0.205 67 L C 2.010 178.852 176.870 -0.047 0.000 1.079 67 L CA 0.656 55.467 54.840 -0.048 0.000 0.752 67 L CB -0.159 41.858 42.059 -0.069 0.000 0.906 67 L HN 0.104 nan 8.230 nan 0.000 0.436 68 L N 0.546 121.780 121.223 0.019 0.000 2.012 68 L HA -0.257 4.084 4.340 0.001 0.000 0.210 68 L C 2.504 179.387 176.870 0.023 0.000 1.073 68 L CA 1.896 56.769 54.840 0.055 0.000 0.748 68 L CB -1.127 41.017 42.059 0.141 0.000 0.891 68 L HN 0.378 nan 8.230 nan 0.000 0.431 69 E N -0.690 119.527 120.200 0.028 0.000 2.097 69 E HA -0.259 4.092 4.350 0.001 0.000 0.196 69 E C 2.166 178.763 176.600 -0.004 0.000 1.000 69 E CA 1.430 57.845 56.400 0.025 0.000 0.804 69 E CB -0.082 29.631 29.700 0.021 0.000 0.740 69 E HN 0.357 nan 8.360 nan 0.000 0.454 70 Q N 0.098 119.873 119.800 -0.041 0.000 1.941 70 Q HA -0.139 4.202 4.340 0.001 0.000 0.201 70 Q C 1.969 177.899 176.000 -0.115 0.000 0.982 70 Q CA 1.216 56.976 55.803 -0.072 0.000 0.839 70 Q CB -0.190 28.491 28.738 -0.095 0.000 0.904 70 Q HN 0.128 nan 8.270 nan 0.000 0.427 71 R N 0.531 120.898 120.500 -0.221 0.000 2.388 71 R HA -0.139 4.202 4.340 0.001 0.000 0.233 71 R C 2.011 178.166 176.300 -0.242 0.000 1.156 71 R CA 0.984 56.825 56.100 -0.433 0.000 1.036 71 R CB -0.344 29.419 30.300 -0.895 0.000 0.847 71 R HN 0.287 nan 8.270 nan 0.000 0.483 72 R N -1.235 119.263 120.500 -0.004 0.000 2.175 72 R HA 0.167 4.508 4.340 0.001 0.000 0.202 72 R C 1.885 178.247 176.300 0.103 0.000 1.018 72 R CA 0.755 56.957 56.100 0.170 0.000 1.029 72 R CB 0.181 30.578 30.300 0.163 0.000 0.959 72 R HN 0.110 nan 8.270 nan 0.000 0.480 73 A N 0.567 123.416 122.820 0.048 0.000 2.072 73 A HA 0.122 4.443 4.320 0.001 0.000 0.216 73 A C 2.057 179.674 177.584 0.055 0.000 1.156 73 A CA 0.905 52.970 52.037 0.046 0.000 0.701 73 A CB -0.195 18.820 19.000 0.026 0.000 0.816 73 A HN 0.315 nan 8.150 nan 0.000 0.458 74 A N -0.177 122.663 122.820 0.033 0.000 2.255 74 A HA -0.040 4.280 4.320 0.001 0.000 0.218 74 A C 1.858 179.531 177.584 0.148 0.000 1.175 74 A CA 1.677 53.745 52.037 0.052 0.000 0.682 74 A CB -0.738 18.233 19.000 -0.049 0.000 0.784 74 A HN 0.392 nan 8.150 nan 0.000 0.482 75 V N -0.498 119.491 119.914 0.125 0.000 2.871 75 V HA -0.113 4.008 4.120 0.001 0.000 0.256 75 V C 1.668 177.844 176.094 0.136 0.000 1.082 75 V CA 1.928 64.303 62.300 0.126 0.000 1.105 75 V CB -0.323 31.554 31.823 0.089 0.000 0.713 75 V HN 0.512 nan 8.190 nan 0.000 0.473 76 D N -0.447 120.026 120.400 0.123 0.000 2.380 76 D HA -0.015 4.626 4.640 0.001 0.000 0.212 76 D C 2.308 178.694 176.300 0.144 0.000 1.021 76 D CA 1.485 55.558 54.000 0.122 0.000 0.884 76 D CB 0.410 41.263 40.800 0.087 0.000 1.001 76 D HN 0.590 nan 8.370 nan 0.000 0.506 77 T N -2.281 112.353 114.554 0.133 0.000 3.044 77 T HA -0.036 4.314 4.350 0.001 0.000 0.255 77 T C 1.692 176.503 174.700 0.185 0.000 1.073 77 T CA 0.326 62.493 62.100 0.113 0.000 1.125 77 T CB 0.070 68.961 68.868 0.038 0.000 0.908 77 T HN 0.052 nan 8.240 nan 0.000 0.480 78 Y N 0.489 120.827 120.300 0.063 0.000 2.610 78 Y HA 0.278 4.828 4.550 0.001 0.000 0.234 78 Y C 2.620 178.617 175.900 0.163 0.000 1.050 78 Y CA -0.125 58.019 58.100 0.072 0.000 1.381 78 Y CB -0.415 38.038 38.460 -0.012 0.000 1.187 78 Y HN 0.183 nan 8.280 nan 0.000 0.495 79 c N 2.273 120.971 118.600 0.163 0.000 2.336 79 c HA -0.252 4.319 4.570 0.001 0.000 0.275 79 c C 2.791 177.106 174.090 0.374 0.000 1.175 79 c CA 1.820 58.234 56.329 0.143 0.000 1.771 79 c CB -1.211 41.339 42.510 0.066 0.000 2.030 79 c HN 0.572 nan 8.230 nan 0.000 0.442 80 R N -0.355 120.327 120.500 0.304 0.000 2.080 80 R HA -0.143 4.197 4.340 0.001 0.000 0.236 80 R C 2.041 178.431 176.300 0.150 0.000 1.137 80 R CA 2.175 58.416 56.100 0.235 0.000 0.943 80 R CB -1.335 29.066 30.300 0.169 0.000 0.846 80 R HN 0.777 nan 8.270 nan 0.000 0.431 81 H N 1.367 120.485 119.070 0.079 0.000 2.289 81 H HA -0.104 4.453 4.556 0.001 0.000 0.296 81 H C 1.828 177.152 175.328 -0.006 0.000 1.091 81 H CA 2.212 58.280 56.048 0.033 0.000 1.274 81 H CB -0.069 29.715 29.762 0.036 0.000 1.364 81 H HN 0.138 nan 8.280 nan 0.000 0.490 82 N N -0.241 118.490 118.700 0.051 0.000 2.069 82 N HA -0.222 4.518 4.740 0.001 0.000 0.191 82 N C 1.829 177.264 175.510 -0.125 0.000 1.031 82 N CA 1.488 54.514 53.050 -0.041 0.000 0.852 82 N CB -0.978 37.445 38.487 -0.108 0.000 1.018 82 N HN 0.521 nan 8.380 nan 0.000 0.423 83 Y N 1.160 121.331 120.300 -0.215 0.000 2.102 83 Y HA -0.235 4.315 4.550 0.001 0.000 0.280 83 Y C 2.179 177.850 175.900 -0.382 0.000 1.178 83 Y CA 2.025 59.878 58.100 -0.411 0.000 1.146 83 Y CB -0.512 37.434 38.460 -0.856 0.000 0.968 83 Y HN 0.086 nan 8.280 nan 0.000 0.504 84 G N -1.562 106.982 108.800 -0.426 0.000 2.813 84 G HA2 -0.023 3.937 3.960 0.001 0.000 0.209 84 G HA3 -0.023 3.937 3.960 0.001 0.000 0.209 84 G C 1.380 176.027 174.900 -0.422 0.000 1.150 84 G CA 0.650 45.471 45.100 -0.466 0.000 0.785 84 G HN 0.369 nan 8.290 nan 0.000 0.535 85 V N 1.026 120.698 119.914 -0.404 0.000 2.283 85 V HA 0.048 4.169 4.120 0.001 0.000 0.243 85 V C 2.719 178.618 176.094 -0.324 0.000 1.039 85 V CA 2.121 64.244 62.300 -0.295 0.000 1.016 85 V CB -0.470 31.239 31.823 -0.190 0.000 0.650 85 V HN 0.375 nan 8.190 nan 0.000 0.449 86 G N -1.022 107.482 108.800 -0.494 0.000 3.189 86 G HA2 -0.009 3.951 3.960 0.001 0.000 0.225 86 G HA3 -0.009 3.951 3.960 0.001 0.000 0.225 86 G C 1.187 175.381 174.900 -1.177 0.000 1.159 86 G CA 0.495 44.934 45.100 -1.103 0.000 0.763 86 G HN 0.563 nan 8.290 nan 0.000 0.549 87 E N 1.562 121.277 120.200 -0.809 0.000 2.108 87 E HA -0.315 4.036 4.350 0.001 0.000 0.203 87 E C 2.607 178.884 176.600 -0.539 0.000 1.022 87 E CA 2.187 58.153 56.400 -0.723 0.000 0.823 87 E CB -0.225 29.076 29.700 -0.665 0.000 0.744 87 E HN 0.434 nan 8.360 nan 0.000 0.456 88 S N 0.019 115.437 115.700 -0.469 0.000 2.359 88 S HA -0.205 4.265 4.470 0.001 0.000 0.224 88 S C 1.779 176.255 174.600 -0.207 0.000 1.035 88 S CA 1.414 59.455 58.200 -0.265 0.000 1.018 88 S CB -0.820 62.300 63.200 -0.133 0.000 0.876 88 S HN 0.528 nan 8.310 nan 0.000 0.448 89 F N 1.922 121.758 119.950 -0.190 0.000 2.727 89 F HA 0.440 4.967 4.527 0.001 0.000 0.302 89 F C 1.683 177.293 175.800 -0.317 0.000 1.097 89 F CA 0.210 58.058 58.000 -0.253 0.000 1.330 89 F CB -0.776 38.048 39.000 -0.293 0.000 1.084 89 F HN 0.392 nan 8.300 nan 0.000 0.578 90 T N -3.182 111.170 114.554 -0.337 0.000 3.397 90 T HA 0.128 4.479 4.350 0.001 0.000 0.233 90 T C 1.641 176.391 174.700 0.082 0.000 0.969 90 T CA 0.866 62.923 62.100 -0.071 0.000 1.316 90 T CB -0.842 68.005 68.868 -0.035 0.000 1.175 90 T HN -0.006 nan 8.240 nan 0.000 0.381 91 V N 2.679 122.565 119.914 -0.046 0.000 2.255 91 V HA -0.158 3.963 4.120 0.001 0.000 0.247 91 V C 2.970 179.096 176.094 0.054 0.000 1.051 91 V CA 1.903 64.222 62.300 0.033 0.000 1.018 91 V CB -0.865 30.901 31.823 -0.095 0.000 0.641 91 V HN 0.486 nan 8.190 nan 0.000 0.445 92 Q N -0.014 119.763 119.800 -0.039 0.000 2.297 92 Q HA -0.068 4.272 4.340 0.001 0.000 0.204 92 Q C 1.440 177.459 176.000 0.033 0.000 0.962 92 Q CA 0.066 55.858 55.803 -0.018 0.000 0.879 92 Q CB -0.452 28.243 28.738 -0.071 0.000 0.947 92 Q HN 0.590 nan 8.270 nan 0.000 0.462 93 R N 1.843 122.368 120.500 0.042 0.000 2.486 93 R HA -0.074 4.267 4.340 0.001 0.000 0.304 93 R C -0.772 175.650 176.300 0.203 0.000 0.913 93 R CA 0.789 56.917 56.100 0.047 0.000 1.124 93 R CB 0.106 30.338 30.300 -0.112 0.000 0.891 93 R HN -0.062 nan 8.270 nan 0.000 0.410 94 R N 3.040 123.630 120.500 0.151 0.000 2.510 94 R HA 0.453 4.793 4.340 0.001 0.000 0.287 94 R C -1.684 174.728 176.300 0.187 0.000 1.084 94 R CA -0.801 55.417 56.100 0.198 0.000 0.934 94 R CB 2.331 32.690 30.300 0.098 0.000 1.201 94 R HN 0.351 nan 8.270 nan 0.000 0.431 95 V N 2.470 122.556 119.914 0.286 0.000 2.569 95 V HA 0.205 4.325 4.120 0.001 0.000 0.301 95 V C -0.309 175.915 176.094 0.218 0.000 1.044 95 V CA -0.771 61.658 62.300 0.214 0.000 0.874 95 V CB 1.884 33.832 31.823 0.209 0.000 1.002 95 V HN 0.706 nan 8.190 nan 0.000 0.424 96 E N 7.699 127.969 120.200 0.116 0.000 2.366 96 E HA 0.195 4.546 4.350 0.001 0.000 0.266 96 E C -2.088 174.426 176.600 -0.144 0.000 1.015 96 E CA -1.220 55.202 56.400 0.037 0.000 0.906 96 E CB 1.105 30.822 29.700 0.028 0.000 0.979 96 E HN 0.434 nan 8.360 nan 0.000 0.443 97 P HA 0.013 nan 4.420 nan 0.000 0.273 97 P C -0.893 176.243 177.300 -0.275 0.000 1.250 97 P CA -0.128 62.656 63.100 -0.526 0.000 0.793 97 P CB 0.594 31.682 31.700 -1.020 0.000 1.011 98 K N 1.363 121.632 120.400 -0.217 0.000 2.394 98 K HA 0.345 4.665 4.320 0.001 0.000 0.260 98 K C -1.434 175.098 176.600 -0.114 0.000 0.967 98 K CA -0.786 55.431 56.287 -0.117 0.000 0.855 98 K CB 0.917 33.382 32.500 -0.058 0.000 1.101 98 K HN 0.190 nan 8.250 nan 0.000 0.433 99 V N 3.215 123.069 119.914 -0.101 0.000 2.612 99 V HA 0.588 4.708 4.120 0.001 0.000 0.301 99 V C -0.106 175.953 176.094 -0.059 0.000 1.046 99 V CA -0.492 61.751 62.300 -0.095 0.000 0.946 99 V CB 1.827 33.581 31.823 -0.115 0.000 1.003 99 V HN 0.899 nan 8.190 nan 0.000 0.459 100 T N 2.590 117.106 114.554 -0.064 0.000 2.932 100 T HA 0.591 4.941 4.350 0.001 0.000 0.318 100 T C -1.075 173.562 174.700 -0.104 0.000 1.265 100 T CA -0.427 61.647 62.100 -0.042 0.000 1.036 100 T CB 1.996 70.869 68.868 0.008 0.000 1.209 100 T HN 0.367 nan 8.240 nan 0.000 0.484 101 V N 3.576 123.448 119.914 -0.070 0.000 2.680 101 V HA 0.893 5.014 4.120 0.001 0.000 0.309 101 V C -1.389 174.614 176.094 -0.152 0.000 1.052 101 V CA -0.766 61.457 62.300 -0.129 0.000 0.908 101 V CB 1.568 33.415 31.823 0.040 0.000 1.001 101 V HN 0.957 nan 8.190 nan 0.000 0.431 102 Y N 3.208 123.381 120.300 -0.212 0.000 2.702 102 Y HA 0.848 5.398 4.550 0.001 0.000 0.336 102 Y C -3.342 172.317 175.900 -0.402 0.000 1.203 102 Y CA -2.868 55.035 58.100 -0.328 0.000 1.072 102 Y CB 0.997 39.361 38.460 -0.161 0.000 1.327 102 Y HN 0.459 nan 8.280 nan 0.000 0.456 103 P HA 0.415 nan 4.420 nan 0.000 0.292 103 P C -1.067 176.263 177.300 0.050 0.000 1.300 103 P CA -0.673 62.361 63.100 -0.109 0.000 0.900 103 P CB 2.107 33.648 31.700 -0.266 0.000 1.139 104 S N 1.168 116.892 115.700 0.040 0.000 2.464 104 S HA 0.364 4.835 4.470 0.001 0.000 0.313 104 S C -0.262 174.333 174.600 -0.009 0.000 1.078 104 S CA -0.638 57.574 58.200 0.020 0.000 1.096 104 S CB -0.414 62.816 63.200 0.050 0.000 1.032 104 S HN 0.452 nan 8.310 nan 0.000 0.498 105 K N 0.912 121.297 120.400 -0.024 0.000 3.548 105 K HA -0.098 4.222 4.320 0.001 0.000 0.316 105 K C -0.549 176.059 176.600 0.014 0.000 1.177 105 K CA 0.274 56.558 56.287 -0.006 0.000 0.894 105 K CB -2.552 29.954 32.500 0.010 0.000 1.392 105 K HN 0.764 nan 8.250 nan 0.000 0.451 106 T N 2.194 116.755 114.554 0.012 0.000 2.658 106 T HA -0.158 4.193 4.350 0.001 0.000 0.252 106 T C 0.508 175.245 174.700 0.061 0.000 1.021 106 T CA 0.879 63.007 62.100 0.046 0.000 1.169 106 T CB 0.208 69.103 68.868 0.045 0.000 1.015 106 T HN 0.284 nan 8.240 nan 0.000 0.489 107 Q N 2.793 122.646 119.800 0.088 0.000 2.572 107 Q HA 0.445 4.786 4.340 0.001 0.000 0.284 107 Q C -2.362 173.696 176.000 0.096 0.000 1.091 107 Q CA -2.135 53.724 55.803 0.093 0.000 0.840 107 Q CB 1.056 29.859 28.738 0.108 0.000 1.433 107 Q HN 0.347 nan 8.270 nan 0.000 0.471 108 P HA 0.210 nan 4.420 nan 0.000 0.245 108 P C -1.114 176.231 177.300 0.076 0.000 1.740 108 P CA -0.491 62.646 63.100 0.062 0.000 1.125 108 P CB -0.029 31.685 31.700 0.023 0.000 1.747 109 L N 2.163 123.439 121.223 0.089 0.000 4.468 109 L HA -0.316 4.024 4.340 0.001 0.000 0.557 109 L C 1.342 178.260 176.870 0.080 0.000 1.122 109 L CA 1.570 56.463 54.840 0.088 0.000 0.519 109 L CB -0.402 41.693 42.059 0.060 0.000 0.572 109 L HN 0.634 nan 8.230 nan 0.000 1.096 110 Q N -0.029 119.824 119.800 0.087 0.000 2.311 110 Q HA -0.292 4.049 4.340 0.001 0.000 0.178 110 Q C 0.208 176.260 176.000 0.087 0.000 0.596 110 Q CA 1.614 57.465 55.803 0.080 0.000 1.377 110 Q CB -1.031 27.744 28.738 0.062 0.000 1.372 110 Q HN 0.852 nan 8.270 nan 0.000 0.896 111 H N 1.098 120.139 119.070 -0.048 0.000 2.872 111 H HA 0.150 4.707 4.556 0.001 0.000 0.273 111 H C -0.087 175.089 175.328 -0.253 0.000 1.205 111 H CA -0.201 55.741 56.048 -0.176 0.000 1.342 111 H CB 0.066 29.706 29.762 -0.204 0.000 1.469 111 H HN 0.259 nan 8.280 nan 0.000 0.487 112 H N 2.657 121.621 119.070 -0.176 0.000 3.038 112 H HA -0.252 4.304 4.556 0.001 0.000 0.268 112 H C -1.055 174.129 175.328 -0.241 0.000 0.829 112 H CA 1.264 57.192 56.048 -0.200 0.000 1.408 112 H CB -0.363 29.280 29.762 -0.197 0.000 1.199 112 H HN 0.731 nan 8.280 nan 0.000 0.553 113 N N 1.986 120.705 118.700 0.031 0.000 3.294 113 N HA 0.756 5.497 4.740 0.001 0.000 0.355 113 N C -1.266 174.210 175.510 -0.056 0.000 1.497 113 N CA -0.984 52.064 53.050 -0.004 0.000 0.707 113 N CB 1.518 40.010 38.487 0.009 0.000 1.732 113 N HN 0.490 nan 8.380 nan 0.000 0.640 114 L N 1.418 122.582 121.223 -0.098 0.000 2.482 114 L HA 0.508 4.848 4.340 0.001 0.000 0.263 114 L C -1.727 175.007 176.870 -0.227 0.000 0.957 114 L CA -0.639 54.102 54.840 -0.165 0.000 0.836 114 L CB 2.048 44.043 42.059 -0.108 0.000 1.324 114 L HN 0.313 nan 8.230 nan 0.000 0.406 115 L N 3.025 124.026 121.223 -0.371 0.000 2.346 115 L HA 0.699 5.039 4.340 0.001 0.000 0.276 115 L C -0.621 176.029 176.870 -0.367 0.000 1.006 115 L CA -0.492 54.078 54.840 -0.450 0.000 0.817 115 L CB 2.251 43.864 42.059 -0.745 0.000 1.272 115 L HN 0.214 nan 8.230 nan 0.000 0.421 116 V N 1.469 121.244 119.914 -0.230 0.000 2.380 116 V HA 0.297 4.418 4.120 0.001 0.000 0.286 116 V C -0.257 175.767 176.094 -0.118 0.000 1.015 116 V CA -0.768 61.455 62.300 -0.128 0.000 0.834 116 V CB 1.479 33.217 31.823 -0.140 0.000 1.009 116 V HN 0.851 nan 8.190 nan 0.000 0.428 117 c N 4.722 123.477 118.600 0.257 0.000 2.527 117 c HA 0.578 5.148 4.570 0.001 0.000 0.396 117 c C 1.164 175.229 174.090 -0.041 0.000 1.289 117 c CA 0.268 56.641 56.329 0.072 0.000 2.047 117 c CB 0.430 42.928 42.510 -0.021 0.000 2.568 117 c HN 1.053 nan 8.230 nan 0.000 0.573 118 S N 5.686 121.323 115.700 -0.105 0.000 2.150 118 S HA 0.402 4.873 4.470 0.001 0.000 0.171 118 S C -0.641 173.961 174.600 0.004 0.000 1.620 118 S CA -0.597 57.583 58.200 -0.033 0.000 1.190 118 S CB 0.008 63.193 63.200 -0.026 0.000 1.102 118 S HN 0.651 nan 8.310 nan 0.000 0.464 119 V N 3.091 123.023 119.914 0.029 0.000 2.763 119 V HA 0.514 4.634 4.120 0.001 0.000 0.306 119 V C 0.635 176.782 176.094 0.087 0.000 1.059 119 V CA 0.375 62.681 62.300 0.011 0.000 1.138 119 V CB 0.525 32.393 31.823 0.076 0.000 0.940 119 V HN 1.039 nan 8.190 nan 0.000 0.489 120 S N 2.213 117.913 115.700 -0.000 0.000 2.592 120 S HA 0.700 5.170 4.470 0.001 0.000 0.275 120 S C 0.034 174.645 174.600 0.018 0.000 1.169 120 S CA 0.202 58.452 58.200 0.083 0.000 0.958 120 S CB 1.605 64.852 63.200 0.079 0.000 1.095 120 S HN 1.957 nan 8.310 nan 0.000 0.471 121 G N 1.867 110.734 108.800 0.111 0.000 2.551 121 G HA2 -0.069 3.891 3.960 0.001 0.000 0.186 121 G HA3 -0.069 3.891 3.960 0.001 0.000 0.186 121 G C 0.155 175.157 174.900 0.170 0.000 1.002 121 G CA -0.356 44.797 45.100 0.088 0.000 0.723 121 G HN 0.835 nan 8.290 nan 0.000 0.481 122 F N -0.430 119.593 119.950 0.121 0.000 1.885 122 F HA 0.203 4.731 4.527 0.001 0.000 0.129 122 F C 0.820 176.883 175.800 0.439 0.000 0.448 122 F CA 2.140 60.241 58.000 0.169 0.000 0.629 122 F CB 0.052 39.195 39.000 0.238 0.000 0.764 122 F HN 0.673 nan 8.300 nan 0.000 0.668 123 Y N -1.462 119.257 120.300 0.699 0.000 2.747 123 Y HA -0.027 4.523 4.550 0.001 0.000 0.140 123 Y C -2.550 173.601 175.900 0.419 0.000 2.145 123 Y CA -1.509 56.896 58.100 0.509 0.000 1.296 123 Y CB -0.777 38.007 38.460 0.541 0.000 1.915 123 Y HN 0.184 nan 8.280 nan 0.000 0.274 124 P HA 0.247 nan 4.420 nan 0.000 0.285 124 P C 0.645 177.544 177.300 -0.668 0.000 1.282 124 P CA 1.303 64.085 63.100 -0.530 0.000 0.778 124 P CB 0.627 32.158 31.700 -0.282 0.000 1.222 125 G N -1.107 107.030 108.800 -1.106 0.000 2.437 125 G HA2 -0.097 3.864 3.960 0.001 0.000 0.212 125 G HA3 -0.097 3.864 3.960 0.001 0.000 0.212 125 G C 0.565 175.086 174.900 -0.632 0.000 1.174 125 G CA 0.339 44.598 45.100 -1.400 0.000 0.811 125 G HN 0.600 nan 8.290 nan 0.000 0.537 126 S N 0.458 115.948 115.700 -0.350 0.000 3.448 126 S HA 0.067 4.537 4.470 0.001 0.000 0.408 126 S C -0.275 174.297 174.600 -0.047 0.000 1.128 126 S CA -0.018 58.085 58.200 -0.162 0.000 1.339 126 S CB -0.611 62.526 63.200 -0.104 0.000 0.915 126 S HN 0.271 nan 8.310 nan 0.000 0.546 127 I N 3.991 124.538 120.570 -0.039 0.000 2.969 127 I HA 0.608 4.778 4.170 0.001 0.000 0.307 127 I C -1.272 174.889 176.117 0.074 0.000 1.149 127 I CA -0.611 60.761 61.300 0.121 0.000 1.008 127 I CB 2.394 40.552 38.000 0.263 0.000 1.232 127 I HN 0.725 nan 8.210 nan 0.000 0.435 128 E N 5.088 125.349 120.200 0.102 0.000 2.293 128 E HA 0.717 5.067 4.350 0.001 0.000 0.270 128 E C -1.608 175.017 176.600 0.041 0.000 0.879 128 E CA -0.926 55.507 56.400 0.056 0.000 0.756 128 E CB 2.850 32.578 29.700 0.047 0.000 1.208 128 E HN 0.249 nan 8.360 nan 0.000 0.428 129 V N 2.642 122.560 119.914 0.006 0.000 2.637 129 V HA 0.231 4.351 4.120 0.001 0.000 0.274 129 V C -0.580 175.448 176.094 -0.109 0.000 1.004 129 V CA -0.644 61.615 62.300 -0.068 0.000 0.894 129 V CB 1.179 32.950 31.823 -0.086 0.000 1.046 129 V HN 0.599 nan 8.190 nan 0.000 0.467 130 R N 2.279 122.714 120.500 -0.108 0.000 2.553 130 R HA 0.632 4.972 4.340 0.001 0.000 0.263 130 R C -1.169 174.949 176.300 -0.303 0.000 1.066 130 R CA -0.400 55.606 56.100 -0.157 0.000 1.135 130 R CB 1.539 31.738 30.300 -0.170 0.000 1.148 130 R HN 0.524 nan 8.270 nan 0.000 0.558 131 W N 0.145 121.266 121.300 -0.299 0.000 2.719 131 W HA 0.467 5.127 4.660 0.000 0.000 0.352 131 W C -1.007 175.257 176.519 -0.425 0.000 1.085 131 W CA -0.274 56.975 57.345 -0.160 0.000 1.187 131 W CB 1.227 30.634 29.460 -0.089 0.000 1.417 131 W HN 0.297 nan 8.180 nan 0.000 0.557 132 F N 2.426 122.605 119.950 0.380 0.000 2.941 132 F HA 0.249 4.777 4.527 0.001 0.000 0.359 132 F C 0.074 176.055 175.800 0.302 0.000 1.231 132 F CA -1.058 57.096 58.000 0.258 0.000 1.089 132 F CB 1.057 40.142 39.000 0.142 0.000 1.407 132 F HN 0.051 nan 8.300 nan 0.000 0.538 133 R N 3.352 124.108 120.500 0.427 0.000 2.272 133 R HA 0.221 4.562 4.340 0.001 0.000 0.334 133 R C -0.232 176.154 176.300 0.143 0.000 1.117 133 R CA 0.302 56.597 56.100 0.325 0.000 0.966 133 R CB -0.259 30.261 30.300 0.367 0.000 1.049 133 R HN 0.864 nan 8.270 nan 0.000 0.477 134 N N 2.974 121.714 118.700 0.065 0.000 2.780 134 N HA -0.194 4.546 4.740 0.001 0.000 0.248 134 N C 0.596 176.152 175.510 0.078 0.000 1.102 134 N CA 1.297 54.362 53.050 0.025 0.000 0.697 134 N CB -1.172 37.303 38.487 -0.019 0.000 1.028 134 N HN 0.986 nan 8.380 nan 0.000 0.554 135 G N -2.134 106.750 108.800 0.139 0.000 2.179 135 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 135 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 135 G C -0.296 174.764 174.900 0.267 0.000 0.977 135 G CA 0.364 45.528 45.100 0.107 0.000 0.641 135 G HN 0.366 nan 8.290 nan 0.000 0.533 136 Q N 0.841 120.835 119.800 0.323 0.000 2.314 136 Q HA 0.424 4.765 4.340 0.001 0.000 0.259 136 Q C 0.237 176.435 176.000 0.329 0.000 0.951 136 Q CA -0.367 55.622 55.803 0.310 0.000 0.909 136 Q CB 1.558 30.396 28.738 0.165 0.000 1.236 136 Q HN 0.703 nan 8.270 nan 0.000 0.444 137 E N 2.334 122.686 120.200 0.252 0.000 2.398 137 E HA 0.038 4.389 4.350 0.001 0.000 0.263 137 E C -0.775 175.737 176.600 -0.147 0.000 1.046 137 E CA 0.200 56.388 56.400 -0.352 0.000 0.908 137 E CB 0.706 30.215 29.700 -0.318 0.000 0.963 137 E HN 0.363 nan 8.360 nan 0.000 0.431 138 E N 3.514 123.605 120.200 -0.182 0.000 2.224 138 E HA 0.196 4.547 4.350 0.001 0.000 0.265 138 E C -0.615 175.951 176.600 -0.057 0.000 0.878 138 E CA -0.561 55.803 56.400 -0.059 0.000 0.759 138 E CB 1.822 31.517 29.700 -0.008 0.000 1.164 138 E HN 0.433 nan 8.360 nan 0.000 0.414 139 K N 0.620 120.998 120.400 -0.038 0.000 2.414 139 K HA 0.314 4.634 4.320 0.001 0.000 0.204 139 K C -0.201 176.385 176.600 -0.022 0.000 1.026 139 K CA -0.123 56.149 56.287 -0.026 0.000 1.108 139 K CB 1.265 33.752 32.500 -0.021 0.000 0.855 139 K HN 0.314 nan 8.250 nan 0.000 0.517 140 A N 0.770 123.573 122.820 -0.027 0.000 2.409 140 A HA 0.603 4.924 4.320 0.001 0.000 0.300 140 A C 0.594 178.145 177.584 -0.055 0.000 1.273 140 A CA -0.207 51.811 52.037 -0.033 0.000 0.774 140 A CB 0.455 19.441 19.000 -0.022 0.000 1.144 140 A HN 0.314 nan 8.150 nan 0.000 0.472 141 G N 0.775 109.534 108.800 -0.067 0.000 2.143 141 G HA2 -0.081 3.879 3.960 0.001 0.000 0.175 141 G HA3 -0.081 3.879 3.960 0.001 0.000 0.175 141 G C -0.006 174.810 174.900 -0.139 0.000 1.004 141 G CA -0.019 45.018 45.100 -0.105 0.000 0.671 141 G HN 1.446 nan 8.290 nan 0.000 0.512 142 V N 1.547 121.408 119.914 -0.088 0.000 2.154 142 V HA 0.435 4.556 4.120 0.001 0.000 0.265 142 V C 0.890 176.969 176.094 -0.025 0.000 1.293 142 V CA -0.781 61.482 62.300 -0.062 0.000 1.205 142 V CB 1.044 32.897 31.823 0.050 0.000 1.306 142 V HN 0.271 nan 8.190 nan 0.000 0.479 143 V N 2.438 122.319 119.914 -0.055 0.000 2.470 143 V HA 0.290 4.411 4.120 0.001 0.000 0.276 143 V C 0.690 176.780 176.094 -0.006 0.000 1.040 143 V CA 0.542 62.823 62.300 -0.033 0.000 1.008 143 V CB 1.278 33.071 31.823 -0.050 0.000 0.990 143 V HN 0.739 nan 8.190 nan 0.000 0.477 144 S N 2.888 118.595 115.700 0.012 0.000 2.537 144 S HA 0.379 4.850 4.470 0.001 0.000 0.301 144 S C 1.248 175.859 174.600 0.018 0.000 1.092 144 S CA 0.051 58.269 58.200 0.030 0.000 1.048 144 S CB 1.867 65.093 63.200 0.043 0.000 1.053 144 S HN 1.005 nan 8.310 nan 0.000 0.501 145 T N 1.580 116.149 114.554 0.025 0.000 2.951 145 T HA 0.412 4.763 4.350 0.001 0.000 0.268 145 T C 1.145 175.853 174.700 0.014 0.000 1.073 145 T CA 0.975 63.087 62.100 0.019 0.000 1.134 145 T CB -0.965 67.920 68.868 0.027 0.000 0.884 145 T HN 1.815 nan 8.240 nan 0.000 0.479 146 G N 0.752 109.561 108.800 0.015 0.000 2.603 146 G HA2 0.095 4.055 3.960 0.001 0.000 0.686 146 G HA3 0.095 4.055 3.960 0.001 0.000 0.686 146 G C -1.095 173.805 174.900 -0.000 0.000 1.286 146 G CA -0.585 44.517 45.100 0.003 0.000 0.871 146 G HN 0.519 nan 8.290 nan 0.000 0.568 147 L N 0.737 121.952 121.223 -0.013 0.000 2.500 147 L HA 0.426 4.766 4.340 0.001 0.000 0.272 147 L C 0.527 177.413 176.870 0.027 0.000 1.149 147 L CA -0.298 54.537 54.840 -0.009 0.000 0.897 147 L CB 0.244 42.295 42.059 -0.012 0.000 1.178 147 L HN 0.443 nan 8.230 nan 0.000 0.473 148 I N 4.924 125.515 120.570 0.035 0.000 2.330 148 I HA 0.267 4.438 4.170 0.001 0.000 0.289 148 I C 0.209 176.287 176.117 -0.066 0.000 1.001 148 I CA -0.376 60.925 61.300 0.001 0.000 1.193 148 I CB 1.256 39.266 38.000 0.017 0.000 1.345 148 I HN 0.615 nan 8.210 nan 0.000 0.461 149 Q N 5.690 125.380 119.800 -0.182 0.000 2.274 149 Q HA 0.286 4.626 4.340 0.001 0.000 0.256 149 Q C 0.266 176.102 176.000 -0.274 0.000 0.927 149 Q CA -0.345 55.190 55.803 -0.446 0.000 0.939 149 Q CB 1.213 29.675 28.738 -0.460 0.000 1.201 149 Q HN 0.454 nan 8.270 nan 0.000 0.426 150 N N 2.742 121.282 118.700 -0.267 0.000 2.392 150 N HA 0.081 4.821 4.740 0.001 0.000 0.177 150 N C 0.788 176.232 175.510 -0.109 0.000 1.066 150 N CA 0.926 53.903 53.050 -0.122 0.000 0.895 150 N CB 0.788 39.252 38.487 -0.038 0.000 0.988 150 N HN 0.904 nan 8.380 nan 0.000 0.457 151 G N 1.747 110.440 108.800 -0.178 0.000 2.199 151 G HA2 -0.263 3.698 3.960 0.001 0.000 0.254 151 G HA3 -0.263 3.698 3.960 0.001 0.000 0.254 151 G C 0.304 175.170 174.900 -0.057 0.000 0.982 151 G CA 0.588 45.601 45.100 -0.145 0.000 0.632 151 G HN 0.533 nan 8.290 nan 0.000 0.529 152 D N -1.163 119.256 120.400 0.032 0.000 2.388 152 D HA 0.223 4.864 4.640 0.001 0.000 0.221 152 D C 0.643 177.175 176.300 0.386 0.000 1.133 152 D CA -0.439 53.672 54.000 0.185 0.000 0.831 152 D CB -0.610 40.269 40.800 0.131 0.000 0.962 152 D HN 0.768 nan 8.370 nan 0.000 0.502 153 W N 0.723 122.045 121.300 0.037 0.000 3.977 153 W HA -0.185 4.476 4.660 0.001 0.000 0.380 153 W C -0.297 176.400 176.519 0.297 0.000 1.474 153 W CA 0.653 58.073 57.345 0.126 0.000 0.756 153 W CB -2.594 26.843 29.460 -0.038 0.000 2.630 153 W HN 0.279 nan 8.180 nan 0.000 1.233 154 T N -2.284 112.487 114.554 0.361 0.000 3.097 154 T HA 0.742 5.093 4.350 0.001 0.000 0.332 154 T C -0.589 174.286 174.700 0.292 0.000 1.269 154 T CA -0.946 61.435 62.100 0.467 0.000 1.076 154 T CB 1.575 70.630 68.868 0.312 0.000 1.209 154 T HN -0.013 nan 8.240 nan 0.000 0.474 155 F N 1.225 121.367 119.950 0.320 0.000 2.572 155 F HA 0.795 5.323 4.527 0.001 0.000 0.342 155 F C 0.260 176.264 175.800 0.340 0.000 1.064 155 F CA -0.921 57.164 58.000 0.142 0.000 1.008 155 F CB 1.692 40.515 39.000 -0.294 0.000 1.303 155 F HN 0.844 nan 8.300 nan 0.000 0.492 156 Q N -0.349 119.678 119.800 0.379 0.000 2.643 156 Q HA 0.348 4.688 4.340 0.001 0.000 0.225 156 Q C -1.148 174.968 176.000 0.193 0.000 0.786 156 Q CA -0.607 55.407 55.803 0.351 0.000 0.953 156 Q CB 1.118 29.994 28.738 0.230 0.000 1.517 156 Q HN 0.614 nan 8.270 nan 0.000 0.457 157 T N 1.832 116.507 114.554 0.201 0.000 2.934 157 T HA 0.727 5.077 4.350 0.001 0.000 0.283 157 T C -1.081 173.686 174.700 0.112 0.000 1.005 157 T CA -0.485 61.679 62.100 0.107 0.000 1.041 157 T CB 0.838 69.740 68.868 0.057 0.000 1.042 157 T HN 0.484 nan 8.240 nan 0.000 0.505 158 L N 4.210 125.481 121.223 0.081 0.000 2.415 158 L HA 0.474 4.814 4.340 0.001 0.000 0.268 158 L C -0.785 176.136 176.870 0.087 0.000 0.984 158 L CA -0.444 54.441 54.840 0.076 0.000 0.853 158 L CB 1.849 43.946 42.059 0.063 0.000 1.215 158 L HN 0.491 nan 8.230 nan 0.000 0.419 159 V N 4.863 124.859 119.914 0.137 0.000 2.348 159 V HA 0.450 4.570 4.120 0.001 0.000 0.270 159 V C 0.492 176.755 176.094 0.282 0.000 1.037 159 V CA -0.318 62.105 62.300 0.205 0.000 0.872 159 V CB 0.959 32.934 31.823 0.255 0.000 1.002 159 V HN 0.673 nan 8.190 nan 0.000 0.464 160 M N 5.114 124.765 119.600 0.084 0.000 2.471 160 M HA 0.674 5.154 4.480 0.001 0.000 0.309 160 M C -0.898 175.228 176.300 -0.290 0.000 1.186 160 M CA -0.723 54.523 55.300 -0.090 0.000 1.008 160 M CB 1.831 34.378 32.600 -0.089 0.000 1.551 160 M HN 0.459 nan 8.290 nan 0.000 0.477 161 L N 1.217 122.117 121.223 -0.539 0.000 2.470 161 L HA 0.416 4.757 4.340 0.001 0.000 0.268 161 L C -1.339 175.264 176.870 -0.446 0.000 0.964 161 L CA -0.090 54.388 54.840 -0.603 0.000 0.839 161 L CB 2.123 43.526 42.059 -1.094 0.000 1.276 161 L HN 0.656 nan 8.230 nan 0.000 0.403 162 E N 3.336 123.359 120.200 -0.295 0.000 2.197 162 E HA 0.676 5.027 4.350 0.001 0.000 0.281 162 E C -0.567 175.918 176.600 -0.191 0.000 0.995 162 E CA -0.376 55.895 56.400 -0.215 0.000 0.808 162 E CB 1.567 31.170 29.700 -0.161 0.000 1.093 162 E HN 0.749 nan 8.360 nan 0.000 0.394 163 T N -1.872 112.591 114.554 -0.151 0.000 2.584 163 T HA 0.526 4.876 4.350 0.001 0.000 0.273 163 T C -0.706 173.998 174.700 0.007 0.000 0.978 163 T CA -0.648 61.402 62.100 -0.083 0.000 1.159 163 T CB 0.918 69.701 68.868 -0.140 0.000 1.556 163 T HN 0.172 nan 8.240 nan 0.000 0.472 164 V N 2.790 122.742 119.914 0.063 0.000 2.637 164 V HA 0.394 4.514 4.120 0.001 0.000 0.274 164 V C -2.650 173.527 176.094 0.138 0.000 1.004 164 V CA -1.493 60.863 62.300 0.094 0.000 0.894 164 V CB 1.835 33.712 31.823 0.089 0.000 1.046 164 V HN 0.838 nan 8.190 nan 0.000 0.467 165 P HA -0.009 nan 4.420 nan 0.000 0.238 165 P C -0.105 177.257 177.300 0.104 0.000 1.434 165 P CA 0.083 63.296 63.100 0.190 0.000 1.292 165 P CB -0.063 31.750 31.700 0.188 0.000 1.804 166 R N 1.343 121.894 120.500 0.085 0.000 2.347 166 R HA 0.225 4.565 4.340 0.001 0.000 0.304 166 R C 0.827 177.112 176.300 -0.024 0.000 1.072 166 R CA -0.310 55.806 56.100 0.026 0.000 0.980 166 R CB 0.245 30.557 30.300 0.020 0.000 0.986 166 R HN 0.287 nan 8.270 nan 0.000 0.448 167 S N 0.697 116.377 115.700 -0.033 0.000 2.560 167 S HA 0.188 4.658 4.470 0.001 0.000 0.276 167 S C 1.446 175.991 174.600 -0.092 0.000 1.350 167 S CA 1.375 59.534 58.200 -0.068 0.000 1.024 167 S CB 0.505 63.676 63.200 -0.049 0.000 0.864 167 S HN 0.849 nan 8.310 nan 0.000 0.536 168 G N 1.854 110.581 108.800 -0.122 0.000 2.363 168 G HA2 -0.243 3.718 3.960 0.001 0.000 0.238 168 G HA3 -0.243 3.718 3.960 0.001 0.000 0.238 168 G C -0.160 174.636 174.900 -0.173 0.000 1.062 168 G CA 0.251 45.277 45.100 -0.123 0.000 0.629 168 G HN 0.707 nan 8.290 nan 0.000 0.514 169 E N 0.409 120.472 120.200 -0.228 0.000 2.415 169 E HA 0.385 4.735 4.350 0.001 0.000 0.263 169 E C -0.337 175.968 176.600 -0.492 0.000 0.995 169 E CA 0.086 56.264 56.400 -0.369 0.000 0.915 169 E CB 1.757 31.165 29.700 -0.487 0.000 0.951 169 E HN 0.146 nan 8.360 nan 0.000 0.449 170 V N 5.248 124.927 119.914 -0.392 0.000 2.326 170 V HA 0.159 4.280 4.120 0.001 0.000 0.281 170 V C -0.971 175.041 176.094 -0.136 0.000 1.015 170 V CA -0.592 61.560 62.300 -0.248 0.000 0.823 170 V CB -0.101 31.660 31.823 -0.104 0.000 1.009 170 V HN 0.511 nan 8.190 nan 0.000 0.436 171 Y N 2.503 122.914 120.300 0.185 0.000 2.316 171 Y HA 0.680 5.230 4.550 0.000 0.000 0.324 171 Y C 0.892 177.018 175.900 0.376 0.000 1.267 171 Y CA -0.479 57.821 58.100 0.333 0.000 1.311 171 Y CB 1.486 40.203 38.460 0.428 0.000 1.267 171 Y HN 0.480 nan 8.280 nan 0.000 0.516 172 T N 0.896 115.816 114.554 0.610 0.000 3.097 172 T HA 0.187 4.537 4.350 0.001 0.000 0.332 172 T C -1.737 173.014 174.700 0.084 0.000 1.269 172 T CA -0.752 61.549 62.100 0.335 0.000 1.076 172 T CB 0.930 69.930 68.868 0.220 0.000 1.209 172 T HN 0.798 nan 8.240 nan 0.000 0.474 173 c N 4.502 122.913 118.600 -0.314 0.000 2.239 173 c HA 0.639 5.209 4.570 0.001 0.000 0.325 173 c C 0.201 174.102 174.090 -0.316 0.000 1.231 173 c CA -0.254 55.615 56.329 -0.766 0.000 1.652 173 c CB -0.621 41.221 42.510 -1.114 0.000 2.284 173 c HN 0.931 nan 8.230 nan 0.000 0.499 174 Q N 3.981 123.680 119.800 -0.169 0.000 2.230 174 Q HA 0.709 5.049 4.340 0.001 0.000 0.253 174 Q C -1.332 174.626 176.000 -0.070 0.000 0.919 174 Q CA -0.408 55.371 55.803 -0.041 0.000 0.908 174 Q CB 1.559 30.373 28.738 0.128 0.000 1.245 174 Q HN 0.715 nan 8.270 nan 0.000 0.437 175 V N 3.378 123.260 119.914 -0.053 0.000 2.462 175 V HA 0.276 4.396 4.120 0.001 0.000 0.288 175 V C -1.093 175.005 176.094 0.006 0.000 1.020 175 V CA -0.818 61.460 62.300 -0.036 0.000 0.857 175 V CB 1.594 33.368 31.823 -0.082 0.000 1.013 175 V HN 0.812 nan 8.190 nan 0.000 0.431 176 E N 3.497 123.724 120.200 0.044 0.000 2.200 176 E HA 0.491 4.842 4.350 0.001 0.000 0.283 176 E C -0.624 176.060 176.600 0.141 0.000 1.015 176 E CA -0.231 56.209 56.400 0.067 0.000 0.819 176 E CB 1.090 30.821 29.700 0.051 0.000 1.081 176 E HN 0.744 nan 8.360 nan 0.000 0.397 177 H N 3.888 122.956 119.070 -0.004 0.000 2.806 177 H HA 0.214 4.770 4.556 0.001 0.000 0.367 177 H C -2.063 173.270 175.328 0.007 0.000 1.136 177 H CA -2.487 53.567 56.048 0.009 0.000 1.178 177 H CB 2.227 31.965 29.762 -0.041 0.000 1.718 177 H HN 0.389 nan 8.280 nan 0.000 0.540 178 P HA -0.098 nan 4.420 nan 0.000 0.239 178 P C 0.797 177.948 177.300 -0.249 0.000 1.184 178 P CA 0.689 63.619 63.100 -0.283 0.000 0.760 178 P CB 0.114 31.657 31.700 -0.262 0.000 0.884 179 S N -0.970 114.560 115.700 -0.284 0.000 2.556 179 S HA 0.206 4.676 4.470 0.001 0.000 0.216 179 S C 0.575 175.205 174.600 0.049 0.000 0.970 179 S CA -0.242 57.948 58.200 -0.016 0.000 0.912 179 S CB -0.670 62.660 63.200 0.215 0.000 0.790 179 S HN 0.038 nan 8.310 nan 0.000 0.504 180 V N -0.707 119.226 119.914 0.032 0.000 2.612 180 V HA 0.574 4.694 4.120 0.001 0.000 0.301 180 V C 1.010 177.109 176.094 0.009 0.000 1.059 180 V CA -0.236 62.081 62.300 0.029 0.000 0.886 180 V CB 0.594 32.441 31.823 0.041 0.000 1.007 180 V HN 0.267 nan 8.190 nan 0.000 0.426 181 T N 0.581 115.136 114.554 0.002 0.000 2.881 181 T HA -0.016 4.334 4.350 0.001 0.000 0.270 181 T C 0.793 175.491 174.700 -0.003 0.000 1.068 181 T CA 1.299 63.397 62.100 -0.003 0.000 1.131 181 T CB -0.364 68.501 68.868 -0.005 0.000 0.871 181 T HN 1.593 nan 8.240 nan 0.000 0.479 182 S N 1.531 117.230 115.700 -0.002 0.000 2.594 182 S HA 0.577 5.047 4.470 0.001 0.000 0.296 182 S C -3.199 171.397 174.600 -0.006 0.000 1.124 182 S CA -1.740 56.456 58.200 -0.007 0.000 1.011 182 S CB 1.875 65.067 63.200 -0.012 0.000 1.016 182 S HN 0.166 nan 8.310 nan 0.000 0.485 183 P HA 0.018 nan 4.420 nan 0.000 0.260 183 P C -0.271 177.017 177.300 -0.021 0.000 1.172 183 P CA -0.068 63.029 63.100 -0.006 0.000 0.760 183 P CB 0.399 32.097 31.700 -0.005 0.000 0.773 184 L N 3.095 124.302 121.223 -0.027 0.000 2.464 184 L HA 0.329 4.670 4.340 0.001 0.000 0.264 184 L C 1.298 178.138 176.870 -0.051 0.000 1.199 184 L CA 0.415 55.230 54.840 -0.041 0.000 0.818 184 L CB 0.503 42.527 42.059 -0.059 0.000 1.102 184 L HN 0.576 nan 8.230 nan 0.000 0.473 185 T N -1.125 113.400 114.554 -0.048 0.000 2.868 185 T HA 0.701 5.051 4.350 0.001 0.000 0.306 185 T C -0.922 173.758 174.700 -0.033 0.000 1.224 185 T CA -0.748 61.322 62.100 -0.049 0.000 1.012 185 T CB 2.015 70.858 68.868 -0.041 0.000 1.221 185 T HN 0.239 nan 8.240 nan 0.000 0.499 186 V N 2.231 122.129 119.914 -0.026 0.000 2.737 186 V HA 0.522 4.642 4.120 0.001 0.000 0.298 186 V C -1.312 174.832 176.094 0.083 0.000 1.163 186 V CA -0.768 61.543 62.300 0.018 0.000 0.925 186 V CB 1.942 33.764 31.823 -0.001 0.000 1.037 186 V HN 1.167 nan 8.190 nan 0.000 0.433 187 E N 3.787 124.067 120.200 0.134 0.000 2.212 187 E HA 0.515 4.865 4.350 0.001 0.000 0.270 187 E C -1.439 175.359 176.600 0.331 0.000 0.956 187 E CA -0.998 55.530 56.400 0.214 0.000 0.825 187 E CB 2.585 32.365 29.700 0.133 0.000 1.167 187 E HN 0.565 nan 8.360 nan 0.000 0.400 188 W N 3.184 124.596 121.300 0.187 0.000 2.957 188 W HA 0.395 5.055 4.660 0.000 0.000 0.336 188 W C -0.618 176.009 176.519 0.181 0.000 1.087 188 W CA -0.964 56.493 57.345 0.188 0.000 1.235 188 W CB 1.364 30.967 29.460 0.238 0.000 1.399 188 W HN 0.651 nan 8.180 nan 0.000 0.480 189 R N 4.131 124.304 120.500 -0.543 0.000 2.539 189 R HA 0.621 4.961 4.340 0.001 0.000 0.275 189 R C 0.199 175.800 176.300 -1.166 0.000 1.077 189 R CA 0.219 55.955 56.100 -0.608 0.000 1.097 189 R CB 0.938 31.019 30.300 -0.366 0.000 1.018 189 R HN 0.640 nan 8.270 nan 0.000 0.483 190 A N 0.000 122.393 122.820 -0.712 0.000 2.254 190 A HA 0.000 4.320 4.320 0.001 0.000 0.244 190 A CA 0.000 51.662 52.037 -0.624 0.000 0.836 190 A CB 0.000 18.844 19.000 -0.260 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486