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 1f1v_1_A DATA FIRST_RESID 4 DATA SEQUENCE FVPTPSVPAP DIVRCAYMEI VVTDLAKSRE FYVDVLGLHV TEEDENTIYL DATA SEQUENCE RSLEEFIHHN LVLRQGPIAA VAAFAYRVKS PAEVDAAEAY YKELGCRTER DATA SEQUENCE RKEGFTKGIG DSVRVEDPLG FPYEFFYETE HVERLTQRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRAYLEDL GFRVSEDIKD SDGVTYAAWM HRKQTVHDTA DATA SEQUENCE LTGGNGPRMH HVAFATHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDG HRIEIYTQDY YTGDPDNPTI TWDVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASLVLD LDGNPQPVIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.788 175.800 -0.020 0.000 0.967 4 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 4 F CB 0.000 39.001 39.000 0.002 0.000 1.145 5 V N 3.496 123.485 119.914 0.125 0.000 2.655 5 V HA 0.209 4.348 4.120 0.032 0.000 0.300 5 V C -1.795 174.355 176.094 0.093 0.000 1.044 5 V CA -1.014 61.318 62.300 0.054 0.000 1.095 5 V CB 0.369 32.205 31.823 0.022 0.000 0.952 5 V HN 0.466 nan 8.190 nan 0.000 0.485 6 P HA 0.157 nan 4.420 nan 0.000 0.269 6 P C -0.367 176.923 177.300 -0.016 0.000 1.215 6 P CA -0.117 62.987 63.100 0.007 0.000 0.780 6 P CB 0.181 31.861 31.700 -0.032 0.000 0.898 7 T N 3.246 117.786 114.554 -0.024 0.000 2.738 7 T HA 0.359 4.729 4.350 0.032 0.000 0.298 7 T C -2.060 172.570 174.700 -0.117 0.000 0.962 7 T CA -1.025 61.050 62.100 -0.041 0.000 0.972 7 T CB -0.096 68.768 68.868 -0.006 0.000 0.928 7 T HN 0.306 nan 8.240 nan 0.000 0.474 8 P HA 0.084 nan 4.420 nan 0.000 0.269 8 P C 0.785 177.988 177.300 -0.161 0.000 1.217 8 P CA -0.293 62.615 63.100 -0.321 0.000 0.783 8 P CB 0.499 31.744 31.700 -0.758 0.000 0.898 9 S N -0.661 114.967 115.700 -0.120 0.000 2.528 9 S HA 0.069 4.558 4.470 0.032 0.000 0.219 9 S C 0.702 175.283 174.600 -0.031 0.000 0.985 9 S CA -0.025 58.139 58.200 -0.059 0.000 0.914 9 S CB -0.774 62.397 63.200 -0.047 0.000 0.776 9 S HN 0.346 nan 8.310 nan 0.000 0.526 10 V N 0.182 120.074 119.914 -0.037 0.000 2.743 10 V HA 0.631 4.771 4.120 0.032 0.000 0.301 10 V C -2.457 173.704 176.094 0.112 0.000 1.057 10 V CA -2.617 59.698 62.300 0.026 0.000 1.006 10 V CB 0.442 32.285 31.823 0.032 0.000 1.024 10 V HN 0.115 nan 8.190 nan 0.000 0.473 11 P HA 0.295 nan 4.420 nan 0.000 0.272 11 P C -0.179 177.180 177.300 0.097 0.000 1.223 11 P CA 0.025 63.176 63.100 0.085 0.000 0.784 11 P CB 0.822 32.530 31.700 0.013 0.000 0.923 12 A N 3.944 126.725 122.820 -0.065 0.000 2.386 12 A HA 0.434 4.774 4.320 0.032 0.000 0.248 12 A C -1.890 175.477 177.584 -0.362 0.000 1.082 12 A CA -1.240 50.483 52.037 -0.523 0.000 0.789 12 A CB -1.175 17.488 19.000 -0.562 0.000 1.025 12 A HN 0.465 nan 8.150 nan 0.000 0.490 13 P HA 0.064 nan 4.420 nan 0.000 0.271 13 P C -0.893 176.260 177.300 -0.245 0.000 1.218 13 P CA -0.157 62.765 63.100 -0.296 0.000 0.780 13 P CB 0.577 32.035 31.700 -0.403 0.000 0.901 14 D N 2.881 123.186 120.400 -0.158 0.000 2.374 14 D HA 0.175 4.835 4.640 0.032 0.000 0.240 14 D C -0.147 176.082 176.300 -0.118 0.000 1.229 14 D CA -0.182 53.736 54.000 -0.137 0.000 0.895 14 D CB -0.420 40.326 40.800 -0.091 0.000 1.046 14 D HN 0.214 nan 8.370 nan 0.000 0.498 15 I N 4.164 124.633 120.570 -0.167 0.000 2.342 15 I HA 0.018 4.207 4.170 0.032 0.000 0.291 15 I C 1.580 177.611 176.117 -0.143 0.000 1.010 15 I CA -0.691 60.529 61.300 -0.133 0.000 1.308 15 I CB 1.908 39.778 38.000 -0.216 0.000 1.400 15 I HN 0.196 nan 8.210 nan 0.000 0.488 16 V N 6.092 125.966 119.914 -0.066 0.000 2.446 16 V HA 0.045 4.184 4.120 0.032 0.000 0.244 16 V C 0.623 176.684 176.094 -0.056 0.000 1.039 16 V CA 1.153 63.420 62.300 -0.055 0.000 1.045 16 V CB -0.610 31.203 31.823 -0.018 0.000 0.681 16 V HN 0.965 nan 8.190 nan 0.000 0.459 17 R N -1.084 119.402 120.500 -0.024 0.000 2.829 17 R HA 0.338 4.698 4.340 0.032 0.000 0.283 17 R C -0.811 175.491 176.300 0.003 0.000 1.013 17 R CA -0.431 55.659 56.100 -0.016 0.000 0.848 17 R CB 0.276 30.544 30.300 -0.053 0.000 1.291 17 R HN 0.180 nan 8.270 nan 0.000 0.496 18 C N -0.069 119.139 119.300 -0.153 0.000 2.676 18 C HA 0.784 5.263 4.460 0.032 0.000 0.416 18 C C 1.315 176.109 174.990 -0.326 0.000 1.299 18 C CA 0.264 58.967 59.018 -0.524 0.000 2.048 18 C CB 0.348 27.343 27.740 -1.242 0.000 2.713 18 C HN 0.940 nan 8.230 nan 0.000 0.624 19 A N 1.993 124.702 122.820 -0.186 0.000 1.975 19 A HA 0.592 4.932 4.320 0.032 0.000 0.197 19 A C 0.248 177.941 177.584 0.180 0.000 1.537 19 A CA 0.600 52.660 52.037 0.038 0.000 0.972 19 A CB 0.117 19.282 19.000 0.275 0.000 1.019 19 A HN 1.614 nan 8.150 nan 0.000 0.488 20 Y N -3.054 117.312 120.300 0.111 0.000 2.677 20 Y HA 0.737 5.305 4.550 0.031 0.000 0.334 20 Y C -1.143 174.782 175.900 0.042 0.000 1.196 20 Y CA -1.501 56.664 58.100 0.108 0.000 1.059 20 Y CB 0.765 39.320 38.460 0.158 0.000 1.315 20 Y HN 0.153 nan 8.280 nan 0.000 0.455 21 M N 2.506 122.200 119.600 0.158 0.000 2.464 21 M HA 0.436 4.935 4.480 0.032 0.000 0.308 21 M C -1.675 174.601 176.300 -0.041 0.000 1.127 21 M CA -0.540 54.622 55.300 -0.229 0.000 0.913 21 M CB 2.297 34.630 32.600 -0.445 0.000 1.689 21 M HN 0.942 nan 8.290 nan 0.000 0.445 22 E N 5.082 125.191 120.200 -0.151 0.000 2.109 22 E HA 0.478 4.847 4.350 0.032 0.000 0.278 22 E C -1.673 174.780 176.600 -0.246 0.000 0.954 22 E CA -0.431 55.898 56.400 -0.118 0.000 0.779 22 E CB 1.019 30.703 29.700 -0.026 0.000 1.093 22 E HN 0.680 nan 8.360 nan 0.000 0.401 23 I N 4.181 124.588 120.570 -0.271 0.000 2.441 23 I HA 0.275 4.464 4.170 0.032 0.000 0.295 23 I C -0.483 175.510 176.117 -0.206 0.000 0.994 23 I CA -1.147 59.962 61.300 -0.317 0.000 1.144 23 I CB 1.979 39.733 38.000 -0.410 0.000 1.314 23 I HN 0.287 nan 8.210 nan 0.000 0.445 24 V N 6.657 126.495 119.914 -0.127 0.000 2.394 24 V HA 0.375 4.515 4.120 0.032 0.000 0.282 24 V C 0.086 176.222 176.094 0.069 0.000 1.031 24 V CA -0.545 61.732 62.300 -0.039 0.000 0.881 24 V CB 1.613 33.424 31.823 -0.021 0.000 0.982 24 V HN 0.536 nan 8.190 nan 0.000 0.451 25 V N 2.182 122.119 119.914 0.038 0.000 2.919 25 V HA 0.643 4.782 4.120 0.032 0.000 0.316 25 V C 0.873 176.979 176.094 0.020 0.000 1.077 25 V CA 0.203 62.544 62.300 0.069 0.000 0.977 25 V CB 1.658 33.522 31.823 0.068 0.000 1.039 25 V HN 0.843 nan 8.190 nan 0.000 0.441 26 T N -2.519 112.038 114.554 0.005 0.000 3.051 26 T HA 0.151 4.521 4.350 0.032 0.000 0.255 26 T C 0.365 175.059 174.700 -0.010 0.000 1.085 26 T CA 1.065 63.158 62.100 -0.011 0.000 1.109 26 T CB -0.115 68.737 68.868 -0.027 0.000 0.921 26 T HN 0.831 nan 8.240 nan 0.000 0.488 27 D N 0.214 120.612 120.400 -0.003 0.000 2.386 27 D HA 0.242 4.902 4.640 0.032 0.000 0.247 27 D C 0.605 176.912 176.300 0.011 0.000 1.336 27 D CA -0.614 53.385 54.000 -0.001 0.000 0.976 27 D CB 1.529 42.326 40.800 -0.005 0.000 1.257 27 D HN 0.008 nan 8.370 nan 0.000 0.570 28 L N 4.104 125.330 121.223 0.005 0.000 2.079 28 L HA -0.070 4.289 4.340 0.032 0.000 0.210 28 L C 2.151 179.035 176.870 0.023 0.000 1.081 28 L CA 2.433 57.277 54.840 0.007 0.000 0.752 28 L CB -0.314 41.737 42.059 -0.013 0.000 0.896 28 L HN 0.532 nan 8.230 nan 0.000 0.433 29 A N -1.032 121.799 122.820 0.018 0.000 1.898 29 A HA -0.249 4.090 4.320 0.032 0.000 0.216 29 A C 2.439 180.046 177.584 0.038 0.000 1.181 29 A CA 1.860 53.910 52.037 0.023 0.000 0.620 29 A CB -0.514 18.494 19.000 0.013 0.000 0.819 29 A HN 0.450 nan 8.150 nan 0.000 0.442 30 K N -0.247 120.173 120.400 0.034 0.000 2.057 30 K HA -0.082 4.257 4.320 0.032 0.000 0.206 30 K C 2.206 178.854 176.600 0.080 0.000 1.050 30 K CA 1.503 57.813 56.287 0.038 0.000 0.935 30 K CB -0.137 32.370 32.500 0.011 0.000 0.715 30 K HN 0.430 nan 8.250 nan 0.000 0.439 31 S N 0.551 116.315 115.700 0.106 0.000 2.368 31 S HA -0.116 4.374 4.470 0.032 0.000 0.224 31 S C 1.834 176.617 174.600 0.305 0.000 1.029 31 S CA 1.051 59.388 58.200 0.229 0.000 0.988 31 S CB -0.244 63.094 63.200 0.230 0.000 0.838 31 S HN 0.346 nan 8.310 nan 0.000 0.462 32 R N 1.339 121.941 120.500 0.170 0.000 2.083 32 R HA -0.162 4.197 4.340 0.032 0.000 0.237 32 R C 2.355 178.726 176.300 0.119 0.000 1.137 32 R CA 1.773 57.953 56.100 0.133 0.000 0.951 32 R CB -0.280 30.054 30.300 0.056 0.000 0.851 32 R HN 0.526 nan 8.270 nan 0.000 0.434 33 E N -0.637 119.621 120.200 0.097 0.000 2.085 33 E HA -0.252 4.117 4.350 0.032 0.000 0.194 33 E C 1.731 178.374 176.600 0.073 0.000 0.994 33 E CA 1.564 58.003 56.400 0.065 0.000 0.801 33 E CB -0.223 29.512 29.700 0.059 0.000 0.743 33 E HN 0.382 nan 8.360 nan 0.000 0.453 34 F N -0.065 119.843 119.950 -0.069 0.000 2.084 34 F HA -0.184 4.363 4.527 0.034 0.000 0.296 34 F C 1.773 177.421 175.800 -0.254 0.000 1.111 34 F CA 1.550 59.437 58.000 -0.188 0.000 1.224 34 F CB -0.415 38.412 39.000 -0.288 0.000 0.991 34 F HN 0.058 nan 8.300 nan 0.000 0.471 35 Y N -0.773 119.549 120.300 0.036 0.000 2.314 35 Y HA -0.114 4.456 4.550 0.032 0.000 0.293 35 Y C 2.244 178.014 175.900 -0.216 0.000 1.129 35 Y CA 1.425 59.445 58.100 -0.132 0.000 1.201 35 Y CB -0.630 37.812 38.460 -0.030 0.000 0.999 35 Y HN -0.060 nan 8.280 nan 0.000 0.541 36 V N -0.869 119.034 119.914 -0.018 0.000 2.602 36 V HA -0.115 4.024 4.120 0.032 0.000 0.235 36 V C 1.649 177.664 176.094 -0.132 0.000 1.087 36 V CA 1.329 63.574 62.300 -0.092 0.000 1.117 36 V CB -0.367 31.426 31.823 -0.049 0.000 0.820 36 V HN 0.187 nan 8.190 nan 0.000 0.490 37 D N 0.399 120.743 120.400 -0.093 0.000 2.144 37 D HA -0.103 4.556 4.640 0.032 0.000 0.200 37 D C 2.051 178.268 176.300 -0.137 0.000 0.978 37 D CA 1.292 55.236 54.000 -0.094 0.000 0.833 37 D CB 0.076 40.846 40.800 -0.049 0.000 0.961 37 D HN 0.309 nan 8.370 nan 0.000 0.470 38 V N 0.897 120.689 119.914 -0.204 0.000 2.341 38 V HA -0.068 4.072 4.120 0.032 0.000 0.240 38 V C 2.542 178.431 176.094 -0.341 0.000 1.035 38 V CA 0.726 62.863 62.300 -0.271 0.000 1.033 38 V CB -0.299 31.309 31.823 -0.358 0.000 0.678 38 V HN 0.115 nan 8.190 nan 0.000 0.464 39 L N 0.440 121.377 121.223 -0.477 0.000 2.313 39 L HA 0.192 4.551 4.340 0.032 0.000 0.214 39 L C 1.818 178.490 176.870 -0.329 0.000 1.119 39 L CA 1.094 55.676 54.840 -0.430 0.000 0.809 39 L CB -0.653 41.086 42.059 -0.533 0.000 0.933 39 L HN 0.663 nan 8.230 nan 0.000 0.449 40 G N 0.550 109.169 108.800 -0.303 0.000 2.136 40 G HA2 -0.272 3.707 3.960 0.032 0.000 0.242 40 G HA3 -0.272 3.707 3.960 0.032 0.000 0.242 40 G C 0.260 174.872 174.900 -0.480 0.000 0.989 40 G CA -0.159 44.742 45.100 -0.333 0.000 0.682 40 G HN 0.211 nan 8.290 nan 0.000 0.522 41 L N 1.090 122.077 121.223 -0.392 0.000 2.467 41 L HA 0.312 4.671 4.340 0.032 0.000 0.270 41 L C 0.983 177.571 176.870 -0.469 0.000 1.205 41 L CA -0.551 54.054 54.840 -0.391 0.000 0.828 41 L CB 0.358 42.262 42.059 -0.259 0.000 1.101 41 L HN 0.208 nan 8.230 nan 0.000 0.479 42 H N 1.469 120.478 119.070 -0.102 0.000 2.489 42 H HA 0.208 4.782 4.556 0.030 0.000 0.322 42 H C -0.565 174.725 175.328 -0.062 0.000 1.091 42 H CA -0.700 55.303 56.048 -0.074 0.000 1.291 42 H CB 1.592 31.312 29.762 -0.069 0.000 1.436 42 H HN 0.205 nan 8.280 nan 0.000 0.480 43 V N 4.274 124.205 119.914 0.027 0.000 2.439 43 V HA -0.061 4.078 4.120 0.032 0.000 0.271 43 V C 1.246 177.342 176.094 0.003 0.000 1.040 43 V CA 0.240 62.544 62.300 0.007 0.000 1.002 43 V CB 0.890 32.713 31.823 0.000 0.000 1.000 43 V HN 0.902 nan 8.190 nan 0.000 0.477 44 T N 4.419 118.952 114.554 -0.034 0.000 2.809 44 T HA 0.013 4.382 4.350 0.032 0.000 0.260 44 T C 0.513 175.162 174.700 -0.085 0.000 1.039 44 T CA 1.241 63.266 62.100 -0.124 0.000 1.141 44 T CB 0.003 68.661 68.868 -0.350 0.000 0.869 44 T HN 0.937 nan 8.240 nan 0.000 0.437 45 E N 0.391 120.583 120.200 -0.013 0.000 2.409 45 E HA 0.485 4.854 4.350 0.032 0.000 0.280 45 E C -1.704 174.982 176.600 0.143 0.000 1.079 45 E CA -1.098 55.326 56.400 0.040 0.000 0.840 45 E CB 1.514 31.219 29.700 0.009 0.000 1.309 45 E HN 0.389 nan 8.360 nan 0.000 0.447 46 E N 0.747 121.013 120.200 0.111 0.000 2.423 46 E HA 0.524 4.894 4.350 0.032 0.000 0.280 46 E C -1.644 175.003 176.600 0.079 0.000 1.030 46 E CA -0.801 55.669 56.400 0.117 0.000 0.812 46 E CB 1.970 31.701 29.700 0.051 0.000 1.313 46 E HN 0.591 nan 8.360 nan 0.000 0.456 47 D N -0.472 119.968 120.400 0.066 0.000 2.781 47 D HA 0.172 4.832 4.640 0.032 0.000 0.295 47 D C 0.357 176.669 176.300 0.019 0.000 1.143 47 D CA -0.670 53.355 54.000 0.041 0.000 1.076 47 D CB 0.431 41.259 40.800 0.047 0.000 1.444 47 D HN 0.481 nan 8.370 nan 0.000 0.567 48 E N -0.897 119.311 120.200 0.012 0.000 2.209 48 E HA -0.109 4.261 4.350 0.032 0.000 0.196 48 E C 0.526 177.122 176.600 -0.006 0.000 0.993 48 E CA 0.922 57.323 56.400 0.003 0.000 0.819 48 E CB -0.156 29.546 29.700 0.003 0.000 0.745 48 E HN 0.322 nan 8.360 nan 0.000 0.477 49 N N -0.183 118.512 118.700 -0.008 0.000 2.171 49 N HA 0.055 4.814 4.740 0.032 0.000 0.212 49 N C -0.538 174.939 175.510 -0.056 0.000 1.184 49 N CA 0.370 53.405 53.050 -0.025 0.000 0.888 49 N CB 1.617 40.093 38.487 -0.017 0.000 1.038 49 N HN -0.064 nan 8.380 nan 0.000 0.517 50 T N 0.688 115.205 114.554 -0.061 0.000 2.982 50 T HA 0.537 4.907 4.350 0.032 0.000 0.321 50 T C -0.557 174.040 174.700 -0.172 0.000 1.229 50 T CA -0.435 61.567 62.100 -0.162 0.000 1.044 50 T CB 2.230 70.998 68.868 -0.166 0.000 1.184 50 T HN -0.125 nan 8.240 nan 0.000 0.477 51 I N 2.145 122.518 120.570 -0.328 0.000 2.498 51 I HA 0.445 4.634 4.170 0.032 0.000 0.290 51 I C -1.376 174.456 176.117 -0.475 0.000 1.032 51 I CA -1.023 60.132 61.300 -0.241 0.000 1.073 51 I CB 1.852 39.759 38.000 -0.156 0.000 1.251 51 I HN 0.619 nan 8.210 nan 0.000 0.426 52 Y N 6.341 126.550 120.300 -0.151 0.000 2.334 52 Y HA 0.605 5.174 4.550 0.032 0.000 0.336 52 Y C -0.296 175.516 175.900 -0.147 0.000 0.960 52 Y CA -0.526 57.455 58.100 -0.198 0.000 1.164 52 Y CB 1.255 39.614 38.460 -0.168 0.000 1.155 52 Y HN 0.263 nan 8.280 nan 0.000 0.478 53 L N 4.925 126.132 121.223 -0.026 0.000 2.333 53 L HA 0.772 5.132 4.340 0.032 0.000 0.269 53 L C -0.398 176.500 176.870 0.046 0.000 1.010 53 L CA -1.141 53.688 54.840 -0.018 0.000 0.818 53 L CB 2.387 44.392 42.059 -0.089 0.000 1.306 53 L HN 0.627 nan 8.230 nan 0.000 0.430 54 R N -0.072 120.454 120.500 0.043 0.000 2.799 54 R HA 0.714 5.073 4.340 0.032 0.000 0.270 54 R C -0.951 175.403 176.300 0.090 0.000 1.010 54 R CA -0.740 55.404 56.100 0.074 0.000 0.916 54 R CB 1.777 32.093 30.300 0.027 0.000 1.228 54 R HN 0.632 nan 8.270 nan 0.000 0.469 55 S N 0.802 116.569 115.700 0.112 0.000 2.669 55 S HA 0.149 4.639 4.470 0.032 0.000 0.270 55 S C 1.071 175.709 174.600 0.063 0.000 1.225 55 S CA -0.856 57.403 58.200 0.099 0.000 0.991 55 S CB 1.152 64.453 63.200 0.168 0.000 0.987 55 S HN 0.677 nan 8.310 nan 0.000 0.552 56 L N 0.827 122.064 121.223 0.023 0.000 2.013 56 L HA -0.069 4.291 4.340 0.032 0.000 0.212 56 L C 2.059 178.891 176.870 -0.062 0.000 1.073 56 L CA 1.944 56.728 54.840 -0.094 0.000 0.753 56 L CB -0.636 41.361 42.059 -0.103 0.000 0.890 56 L HN 0.879 nan 8.230 nan 0.000 0.432 57 E N -0.953 119.247 120.200 -0.000 0.000 2.444 57 E HA -0.002 4.368 4.350 0.032 0.000 0.191 57 E C -0.012 176.633 176.600 0.074 0.000 1.041 57 E CA -0.212 56.213 56.400 0.041 0.000 0.883 57 E CB 0.196 29.941 29.700 0.076 0.000 1.024 57 E HN 0.332 nan 8.360 nan 0.000 0.470 58 E N 0.363 120.589 120.200 0.044 0.000 2.301 58 E HA 0.067 4.437 4.350 0.032 0.000 0.275 58 E C -0.032 176.592 176.600 0.041 0.000 1.030 58 E CA -0.304 56.109 56.400 0.022 0.000 0.852 58 E CB 0.458 30.145 29.700 -0.021 0.000 1.060 58 E HN 0.124 nan 8.360 nan 0.000 0.401 59 F N 3.769 123.667 119.950 -0.086 0.000 2.752 59 F HA 0.340 4.885 4.527 0.031 0.000 0.310 59 F C 0.520 176.228 175.800 -0.153 0.000 1.097 59 F CA -0.707 57.213 58.000 -0.133 0.000 1.238 59 F CB -0.629 38.246 39.000 -0.207 0.000 1.061 59 F HN 0.359 nan 8.300 nan 0.000 0.591 60 I N -0.795 119.282 120.570 -0.822 0.000 3.079 60 I HA 0.146 4.335 4.170 0.032 0.000 0.295 60 I C 2.152 178.139 176.117 -0.218 0.000 1.094 60 I CA -0.401 60.593 61.300 -0.511 0.000 1.295 60 I CB 0.316 38.021 38.000 -0.490 0.000 1.443 60 I HN 0.124 nan 8.210 nan 0.000 0.607 61 H N 2.656 121.567 119.070 -0.266 0.000 2.353 61 H HA -0.156 4.420 4.556 0.033 0.000 0.298 61 H C -0.148 175.109 175.328 -0.117 0.000 1.103 61 H CA 2.166 58.097 56.048 -0.195 0.000 1.293 61 H CB 0.129 29.765 29.762 -0.210 0.000 1.372 61 H HN 0.830 nan 8.280 nan 0.000 0.501 62 H N -3.227 115.808 119.070 -0.058 0.000 3.037 62 H HA 0.170 4.746 4.556 0.032 0.000 0.336 62 H C -0.635 174.688 175.328 -0.010 0.000 1.323 62 H CA -0.569 55.441 56.048 -0.064 0.000 1.159 62 H CB 0.498 30.262 29.762 0.003 0.000 1.882 62 H HN 0.047 nan 8.280 nan 0.000 0.535 63 N N -0.175 118.655 118.700 0.218 0.000 2.273 63 N HA 0.286 5.046 4.740 0.032 0.000 0.192 63 N C -0.446 175.266 175.510 0.337 0.000 1.132 63 N CA 0.004 53.217 53.050 0.271 0.000 0.887 63 N CB 1.374 40.041 38.487 0.301 0.000 1.048 63 N HN 0.239 nan 8.380 nan 0.000 0.490 64 L N 1.119 122.482 121.223 0.233 0.000 2.445 64 L HA 0.553 4.913 4.340 0.032 0.000 0.262 64 L C -1.434 175.330 176.870 -0.176 0.000 0.974 64 L CA -0.894 53.984 54.840 0.062 0.000 0.822 64 L CB 2.965 45.008 42.059 -0.026 0.000 1.339 64 L HN -0.234 nan 8.230 nan 0.000 0.409 65 V N 4.146 123.886 119.914 -0.290 0.000 2.444 65 V HA 0.463 4.602 4.120 0.032 0.000 0.294 65 V C -0.260 175.569 176.094 -0.442 0.000 1.022 65 V CA -0.451 61.514 62.300 -0.557 0.000 0.850 65 V CB 2.006 33.459 31.823 -0.616 0.000 0.992 65 V HN 0.482 nan 8.190 nan 0.000 0.426 66 L N 5.365 126.310 121.223 -0.464 0.000 2.295 66 L HA 0.695 5.054 4.340 0.032 0.000 0.285 66 L C 0.013 176.707 176.870 -0.293 0.000 1.035 66 L CA -0.447 54.188 54.840 -0.342 0.000 0.806 66 L CB 1.493 43.373 42.059 -0.299 0.000 1.214 66 L HN 0.564 nan 8.230 nan 0.000 0.426 67 R N 2.336 122.713 120.500 -0.206 0.000 2.532 67 R HA 0.264 4.623 4.340 0.032 0.000 0.297 67 R C -0.836 175.411 176.300 -0.088 0.000 0.984 67 R CA -0.722 55.287 56.100 -0.152 0.000 0.884 67 R CB 1.796 32.012 30.300 -0.141 0.000 1.182 67 R HN 0.544 nan 8.270 nan 0.000 0.442 68 Q N 1.558 121.319 119.800 -0.066 0.000 2.311 68 Q HA 0.307 4.666 4.340 0.032 0.000 0.272 68 Q C -0.404 175.578 176.000 -0.029 0.000 1.012 68 Q CA 0.583 56.363 55.803 -0.037 0.000 0.891 68 Q CB 1.714 30.434 28.738 -0.030 0.000 1.201 68 Q HN 0.899 nan 8.270 nan 0.000 0.391 69 G N 2.742 111.531 108.800 -0.020 0.000 2.623 69 G HA2 0.407 4.387 3.960 0.032 0.000 0.290 69 G HA3 0.407 4.387 3.960 0.032 0.000 0.290 69 G C -2.471 172.422 174.900 -0.012 0.000 1.437 69 G CA -0.902 44.189 45.100 -0.016 0.000 0.798 69 G HN 0.316 nan 8.290 nan 0.000 0.488 70 P HA 0.154 nan 4.420 nan 0.000 0.220 70 P C 0.374 177.664 177.300 -0.015 0.000 1.152 70 P CA 0.769 63.861 63.100 -0.014 0.000 0.812 70 P CB 0.434 32.127 31.700 -0.013 0.000 0.792 71 I N -0.527 120.035 120.570 -0.012 0.000 2.447 71 I HA 0.408 4.597 4.170 0.032 0.000 0.287 71 I C -0.056 176.061 176.117 0.001 0.000 1.023 71 I CA -1.515 59.776 61.300 -0.014 0.000 1.083 71 I CB 1.953 39.944 38.000 -0.014 0.000 1.245 71 I HN -0.189 nan 8.210 nan 0.000 0.434 72 A N 5.247 128.063 122.820 -0.007 0.000 2.520 72 A HA 0.684 5.023 4.320 0.032 0.000 0.245 72 A C 0.210 177.858 177.584 0.106 0.000 1.072 72 A CA 0.466 52.528 52.037 0.041 0.000 0.761 72 A CB 0.047 18.971 19.000 -0.126 0.000 1.004 72 A HN 1.001 nan 8.150 nan 0.000 0.499 73 A N 1.796 124.730 122.820 0.190 0.000 2.515 73 A HA 0.587 4.927 4.320 0.032 0.000 0.292 73 A C -1.185 176.388 177.584 -0.017 0.000 1.065 73 A CA -0.405 51.704 52.037 0.119 0.000 0.641 73 A CB 0.449 19.468 19.000 0.032 0.000 1.306 73 A HN 1.343 nan 8.150 nan 0.000 0.441 74 V N 1.182 121.050 119.914 -0.076 0.000 2.370 74 V HA 0.551 4.691 4.120 0.032 0.000 0.279 74 V C 1.152 177.167 176.094 -0.131 0.000 1.029 74 V CA 0.440 62.613 62.300 -0.212 0.000 0.870 74 V CB 0.977 32.604 31.823 -0.327 0.000 0.984 74 V HN 1.514 nan 8.190 nan 0.000 0.451 75 A N 4.085 126.812 122.820 -0.155 0.000 2.081 75 A HA 0.746 5.086 4.320 0.032 0.000 0.214 75 A C 0.961 178.486 177.584 -0.098 0.000 1.158 75 A CA 0.882 52.861 52.037 -0.097 0.000 0.724 75 A CB 0.178 19.128 19.000 -0.084 0.000 0.826 75 A HN 1.285 nan 8.150 nan 0.000 0.463 76 A N -1.243 121.466 122.820 -0.186 0.000 2.577 76 A HA 0.603 4.943 4.320 0.032 0.000 0.297 76 A C -1.644 175.699 177.584 -0.402 0.000 1.060 76 A CA -0.526 51.409 52.037 -0.170 0.000 0.697 76 A CB 0.383 19.268 19.000 -0.192 0.000 1.281 76 A HN 0.204 nan 8.150 nan 0.000 0.402 77 F N 1.474 121.151 119.950 -0.454 0.000 2.361 77 F HA 0.648 5.194 4.527 0.032 0.000 0.364 77 F C 0.759 176.109 175.800 -0.750 0.000 1.117 77 F CA -0.233 57.251 58.000 -0.860 0.000 1.071 77 F CB 1.982 40.496 39.000 -0.809 0.000 1.188 77 F HN 0.774 nan 8.300 nan 0.000 0.464 78 A N 4.097 126.528 122.820 -0.648 0.000 2.317 78 A HA 0.772 5.111 4.320 0.032 0.000 0.327 78 A C -1.666 175.670 177.584 -0.414 0.000 1.178 78 A CA -0.468 51.228 52.037 -0.567 0.000 0.817 78 A CB 0.421 18.740 19.000 -1.134 0.000 1.189 78 A HN 0.655 nan 8.150 nan 0.000 0.489 79 Y N 0.542 120.712 120.300 -0.218 0.000 2.446 79 Y HA 0.575 5.145 4.550 0.032 0.000 0.345 79 Y C 0.539 176.260 175.900 -0.298 0.000 0.984 79 Y CA -0.495 57.501 58.100 -0.173 0.000 1.058 79 Y CB 1.804 40.170 38.460 -0.156 0.000 1.220 79 Y HN 0.789 nan 8.280 nan 0.000 0.455 80 R N 2.410 122.760 120.500 -0.250 0.000 2.349 80 R HA 0.669 5.028 4.340 0.032 0.000 0.299 80 R C -0.859 175.319 176.300 -0.203 0.000 1.027 80 R CA -0.612 55.108 56.100 -0.634 0.000 0.958 80 R CB 0.762 30.720 30.300 -0.570 0.000 1.047 80 R HN 0.633 nan 8.270 nan 0.000 0.468 81 V N 1.088 120.921 119.914 -0.135 0.000 3.093 81 V HA 0.356 4.495 4.120 0.032 0.000 0.320 81 V C 1.076 177.235 176.094 0.108 0.000 1.093 81 V CA -0.757 61.561 62.300 0.030 0.000 1.016 81 V CB 1.773 33.643 31.823 0.079 0.000 1.096 81 V HN 0.866 nan 8.190 nan 0.000 0.452 82 K N 0.268 120.712 120.400 0.074 0.000 2.211 82 K HA 0.053 4.392 4.320 0.032 0.000 0.203 82 K C 0.658 177.315 176.600 0.095 0.000 1.050 82 K CA 1.345 57.692 56.287 0.099 0.000 0.945 82 K CB 0.054 32.565 32.500 0.018 0.000 0.732 82 K HN 1.081 nan 8.250 nan 0.000 0.451 83 S N -2.641 113.017 115.700 -0.070 0.000 2.611 83 S HA 0.259 4.748 4.470 0.032 0.000 0.268 83 S C -2.693 171.639 174.600 -0.446 0.000 1.156 83 S CA -1.211 56.662 58.200 -0.544 0.000 0.817 83 S CB 1.685 64.700 63.200 -0.308 0.000 1.122 83 S HN -0.253 nan 8.310 nan 0.000 0.466 84 P HA -0.007 nan 4.420 nan 0.000 0.216 84 P C 1.549 178.812 177.300 -0.061 0.000 1.150 84 P CA 2.241 65.235 63.100 -0.177 0.000 0.843 84 P CB -0.193 31.414 31.700 -0.155 0.000 0.787 85 A N -0.144 122.620 122.820 -0.093 0.000 2.015 85 A HA -0.180 4.160 4.320 0.032 0.000 0.219 85 A C 2.001 179.573 177.584 -0.020 0.000 1.163 85 A CA 1.324 53.337 52.037 -0.041 0.000 0.646 85 A CB -0.865 18.105 19.000 -0.051 0.000 0.806 85 A HN 0.091 nan 8.150 nan 0.000 0.448 86 E N -0.048 120.135 120.200 -0.029 0.000 2.274 86 E HA -0.063 4.306 4.350 0.032 0.000 0.194 86 E C 2.028 178.639 176.600 0.019 0.000 0.996 86 E CA 0.865 57.253 56.400 -0.021 0.000 0.840 86 E CB -0.444 29.240 29.700 -0.028 0.000 0.772 86 E HN 0.439 nan 8.360 nan 0.000 0.491 87 V N 2.036 121.996 119.914 0.077 0.000 2.358 87 V HA -0.222 3.918 4.120 0.032 0.000 0.246 87 V C 1.831 177.989 176.094 0.107 0.000 1.047 87 V CA 1.826 64.210 62.300 0.140 0.000 1.035 87 V CB -0.380 31.563 31.823 0.200 0.000 0.658 87 V HN 0.130 nan 8.190 nan 0.000 0.452 88 D N 0.649 121.095 120.400 0.077 0.000 2.117 88 D HA -0.143 4.516 4.640 0.032 0.000 0.197 88 D C 2.233 178.567 176.300 0.057 0.000 0.987 88 D CA 1.701 55.742 54.000 0.069 0.000 0.829 88 D CB -0.249 40.579 40.800 0.047 0.000 0.961 88 D HN 0.452 nan 8.370 nan 0.000 0.460 89 A N 1.077 123.912 122.820 0.025 0.000 1.972 89 A HA -0.028 4.312 4.320 0.032 0.000 0.219 89 A C 2.315 179.906 177.584 0.012 0.000 1.169 89 A CA 2.003 54.047 52.037 0.011 0.000 0.635 89 A CB -0.504 18.477 19.000 -0.032 0.000 0.810 89 A HN 0.242 nan 8.150 nan 0.000 0.446 90 A N -0.359 122.441 122.820 -0.034 0.000 1.873 90 A HA -0.161 4.178 4.320 0.032 0.000 0.215 90 A C 2.035 179.735 177.584 0.194 0.000 1.186 90 A CA 1.699 53.688 52.037 -0.081 0.000 0.616 90 A CB -0.545 18.271 19.000 -0.306 0.000 0.823 90 A HN 0.642 nan 8.150 nan 0.000 0.442 91 E N -0.129 120.181 120.200 0.182 0.000 2.058 91 E HA -0.163 4.207 4.350 0.032 0.000 0.194 91 E C 2.136 178.856 176.600 0.201 0.000 0.997 91 E CA 1.121 57.650 56.400 0.216 0.000 0.801 91 E CB -0.247 29.554 29.700 0.168 0.000 0.746 91 E HN 0.532 nan 8.360 nan 0.000 0.450 92 A N 0.051 122.960 122.820 0.148 0.000 1.933 92 A HA -0.193 4.147 4.320 0.032 0.000 0.218 92 A C 1.999 179.652 177.584 0.115 0.000 1.175 92 A CA 1.358 53.462 52.037 0.112 0.000 0.628 92 A CB -0.806 18.241 19.000 0.078 0.000 0.814 92 A HN 0.561 nan 8.150 nan 0.000 0.444 93 Y N -1.261 119.030 120.300 -0.015 0.000 2.200 93 Y HA -0.207 4.363 4.550 0.033 0.000 0.290 93 Y C 2.063 177.874 175.900 -0.148 0.000 1.137 93 Y CA 1.962 59.992 58.100 -0.116 0.000 1.163 93 Y CB -0.279 38.051 38.460 -0.217 0.000 0.988 93 Y HN 0.376 nan 8.280 nan 0.000 0.518 94 Y N 0.015 120.451 120.300 0.227 0.000 2.395 94 Y HA -0.065 4.504 4.550 0.032 0.000 0.293 94 Y C 2.280 178.218 175.900 0.063 0.000 1.123 94 Y CA 1.143 59.340 58.100 0.162 0.000 1.227 94 Y CB -0.157 38.430 38.460 0.211 0.000 1.012 94 Y HN -0.010 nan 8.280 nan 0.000 0.552 95 K N 0.237 120.745 120.400 0.181 0.000 2.057 95 K HA -0.227 4.113 4.320 0.032 0.000 0.206 95 K C 1.965 178.582 176.600 0.028 0.000 1.050 95 K CA 1.577 57.925 56.287 0.101 0.000 0.935 95 K CB -0.109 32.444 32.500 0.088 0.000 0.715 95 K HN 0.326 nan 8.250 nan 0.000 0.439 96 E N 1.039 121.223 120.200 -0.028 0.000 2.204 96 E HA -0.150 4.219 4.350 0.032 0.000 0.195 96 E C 1.546 178.078 176.600 -0.113 0.000 0.990 96 E CA 0.665 57.011 56.400 -0.089 0.000 0.821 96 E CB 0.078 29.685 29.700 -0.154 0.000 0.750 96 E HN 0.231 nan 8.360 nan 0.000 0.477 97 L N -0.595 120.555 121.223 -0.121 0.000 2.599 97 L HA 0.157 4.516 4.340 0.032 0.000 0.230 97 L C 1.350 178.201 176.870 -0.031 0.000 1.141 97 L CA 0.438 55.216 54.840 -0.103 0.000 0.877 97 L CB 0.133 42.123 42.059 -0.115 0.000 1.009 97 L HN 0.422 nan 8.230 nan 0.000 0.447 98 G N -0.630 108.169 108.800 -0.001 0.000 2.137 98 G HA2 -0.252 3.728 3.960 0.032 0.000 0.237 98 G HA3 -0.252 3.728 3.960 0.032 0.000 0.237 98 G C 0.166 175.086 174.900 0.034 0.000 1.002 98 G CA -0.032 45.074 45.100 0.010 0.000 0.702 98 G HN 0.324 nan 8.290 nan 0.000 0.515 99 C N 0.088 119.438 119.300 0.084 0.000 2.398 99 C HA 0.670 5.149 4.460 0.032 0.000 0.364 99 C C 1.277 176.320 174.990 0.088 0.000 1.219 99 C CA -0.851 58.226 59.018 0.098 0.000 2.312 99 C CB 1.047 28.909 27.740 0.203 0.000 2.428 99 C HN 0.676 nan 8.230 nan 0.000 0.564 100 R N 1.584 122.115 120.500 0.052 0.000 2.442 100 R HA 0.387 4.746 4.340 0.032 0.000 0.291 100 R C 0.011 176.349 176.300 0.064 0.000 1.069 100 R CA 0.537 56.666 56.100 0.049 0.000 1.022 100 R CB 0.418 30.732 30.300 0.024 0.000 0.976 100 R HN 0.980 nan 8.270 nan 0.000 0.443 101 T N 0.482 115.088 114.554 0.087 0.000 2.906 101 T HA 0.393 4.762 4.350 0.032 0.000 0.295 101 T C -0.847 173.932 174.700 0.132 0.000 1.061 101 T CA -0.940 61.226 62.100 0.110 0.000 1.000 101 T CB 1.958 70.915 68.868 0.148 0.000 1.103 101 T HN 0.665 nan 8.240 nan 0.000 0.486 102 E N 0.934 121.242 120.200 0.179 0.000 2.274 102 E HA 0.393 4.763 4.350 0.032 0.000 0.269 102 E C -1.206 175.618 176.600 0.372 0.000 0.891 102 E CA -0.670 55.882 56.400 0.254 0.000 0.784 102 E CB 1.986 31.868 29.700 0.303 0.000 1.225 102 E HN 0.682 nan 8.360 nan 0.000 0.412 103 R N 3.558 124.217 120.500 0.266 0.000 2.460 103 R HA 0.485 4.844 4.340 0.032 0.000 0.303 103 R C -0.823 175.544 176.300 0.110 0.000 0.968 103 R CA -0.529 55.723 56.100 0.254 0.000 0.889 103 R CB 1.091 31.502 30.300 0.185 0.000 1.123 103 R HN 0.405 nan 8.270 nan 0.000 0.455 104 R N 3.166 123.684 120.500 0.029 0.000 2.435 104 R HA 0.201 4.560 4.340 0.032 0.000 0.308 104 R C 0.453 176.717 176.300 -0.059 0.000 0.975 104 R CA -0.758 55.231 56.100 -0.185 0.000 0.867 104 R CB 1.405 31.290 30.300 -0.692 0.000 1.171 104 R HN 0.501 nan 8.270 nan 0.000 0.470 105 K N 1.453 121.840 120.400 -0.022 0.000 2.152 105 K HA -0.170 4.170 4.320 0.032 0.000 0.206 105 K C 0.399 177.000 176.600 0.001 0.000 1.048 105 K CA 1.569 57.865 56.287 0.016 0.000 0.933 105 K CB 0.370 32.877 32.500 0.012 0.000 0.721 105 K HN 0.607 nan 8.250 nan 0.000 0.447 106 E N -0.188 119.981 120.200 -0.052 0.000 2.463 106 E HA 0.142 4.512 4.350 0.032 0.000 0.193 106 E C 0.279 176.836 176.600 -0.071 0.000 1.041 106 E CA 0.004 56.371 56.400 -0.055 0.000 0.879 106 E CB 0.372 30.031 29.700 -0.068 0.000 0.997 106 E HN 0.337 nan 8.360 nan 0.000 0.478 107 G N 0.288 109.042 108.800 -0.077 0.000 2.730 107 G HA2 -0.276 3.703 3.960 0.032 0.000 0.686 107 G HA3 -0.276 3.703 3.960 0.032 0.000 0.686 107 G C -0.160 174.665 174.900 -0.126 0.000 1.343 107 G CA -0.678 44.410 45.100 -0.021 0.000 0.826 107 G HN 0.181 nan 8.290 nan 0.000 0.582 108 F N 0.825 120.806 119.950 0.050 0.000 2.656 108 F HA 0.318 4.865 4.527 0.032 0.000 0.291 108 F C 1.997 177.824 175.800 0.045 0.000 1.122 108 F CA 1.246 59.279 58.000 0.055 0.000 1.427 108 F CB 0.589 39.638 39.000 0.082 0.000 1.125 108 F HN 0.843 nan 8.300 nan 0.000 0.583 109 T N -2.162 112.518 114.554 0.209 0.000 2.907 109 T HA 0.407 4.776 4.350 0.032 0.000 0.292 109 T C -0.489 174.212 174.700 0.001 0.000 1.043 109 T CA -1.166 61.018 62.100 0.140 0.000 1.003 109 T CB 2.005 70.945 68.868 0.120 0.000 1.084 109 T HN -0.175 nan 8.240 nan 0.000 0.483 110 K N 0.501 120.846 120.400 -0.092 0.000 2.469 110 K HA 0.370 4.709 4.320 0.032 0.000 0.274 110 K C 1.420 177.608 176.600 -0.686 0.000 0.983 110 K CA 1.070 57.115 56.287 -0.404 0.000 0.974 110 K CB 0.105 32.229 32.500 -0.627 0.000 0.913 110 K HN 1.144 nan 8.250 nan 0.000 0.493 111 G N 1.505 109.886 108.800 -0.698 0.000 2.199 111 G HA2 -0.216 3.763 3.960 0.032 0.000 0.254 111 G HA3 -0.216 3.763 3.960 0.032 0.000 0.254 111 G C 0.103 174.740 174.900 -0.438 0.000 0.982 111 G CA -0.186 44.400 45.100 -0.856 0.000 0.632 111 G HN 0.447 nan 8.290 nan 0.000 0.529 112 I N 1.369 121.753 120.570 -0.310 0.000 2.460 112 I HA 0.614 4.804 4.170 0.032 0.000 0.298 112 I C 1.315 177.385 176.117 -0.079 0.000 0.989 112 I CA 0.056 61.212 61.300 -0.240 0.000 1.173 112 I CB 0.975 38.788 38.000 -0.311 0.000 1.338 112 I HN 0.126 nan 8.210 nan 0.000 0.456 113 G N 3.315 112.130 108.800 0.024 0.000 2.829 113 G HA2 0.050 4.030 3.960 0.032 0.000 0.173 113 G HA3 0.050 4.030 3.960 0.032 0.000 0.173 113 G C -0.430 174.558 174.900 0.147 0.000 1.476 113 G CA -0.151 44.996 45.100 0.080 0.000 1.072 113 G HN 0.563 nan 8.290 nan 0.000 0.577 114 D N 0.187 120.691 120.400 0.173 0.000 2.570 114 D HA 0.269 4.929 4.640 0.032 0.000 0.243 114 D C -0.180 176.296 176.300 0.293 0.000 1.171 114 D CA 0.564 54.679 54.000 0.193 0.000 0.879 114 D CB 0.026 40.936 40.800 0.184 0.000 1.143 114 D HN 0.140 nan 8.370 nan 0.000 0.511 115 S N 1.840 117.727 115.700 0.312 0.000 2.564 115 S HA 0.552 5.041 4.470 0.032 0.000 0.274 115 S C -1.078 173.808 174.600 0.477 0.000 1.124 115 S CA -0.888 57.578 58.200 0.443 0.000 0.869 115 S CB 2.179 65.708 63.200 0.549 0.000 1.105 115 S HN 0.344 nan 8.310 nan 0.000 0.472 116 V N 2.404 122.584 119.914 0.443 0.000 2.540 116 V HA 0.633 4.772 4.120 0.032 0.000 0.302 116 V C -1.058 175.198 176.094 0.269 0.000 1.035 116 V CA -0.572 61.963 62.300 0.392 0.000 0.873 116 V CB 1.457 33.479 31.823 0.332 0.000 0.992 116 V HN 0.869 nan 8.190 nan 0.000 0.428 117 R N 4.165 124.725 120.500 0.099 0.000 2.664 117 R HA 0.830 5.190 4.340 0.032 0.000 0.286 117 R C -1.062 175.224 176.300 -0.024 0.000 0.967 117 R CA -0.539 55.484 56.100 -0.129 0.000 0.933 117 R CB 2.178 32.138 30.300 -0.567 0.000 1.146 117 R HN 0.755 nan 8.270 nan 0.000 0.468 118 V N -1.442 118.438 119.914 -0.057 0.000 3.007 118 V HA 0.472 4.611 4.120 0.032 0.000 0.311 118 V C -0.804 175.235 176.094 -0.093 0.000 1.120 118 V CA -1.013 61.234 62.300 -0.088 0.000 0.980 118 V CB 2.336 33.981 31.823 -0.296 0.000 1.033 118 V HN 0.735 nan 8.190 nan 0.000 0.429 119 E N 3.326 123.485 120.200 -0.068 0.000 2.046 119 E HA 0.284 4.654 4.350 0.032 0.000 0.279 119 E C -0.849 175.699 176.600 -0.086 0.000 0.989 119 E CA -0.491 55.862 56.400 -0.078 0.000 0.798 119 E CB 1.011 30.673 29.700 -0.063 0.000 1.086 119 E HN 0.928 nan 8.360 nan 0.000 0.399 120 D N 3.377 123.696 120.400 -0.134 0.000 2.398 120 D HA 0.046 4.705 4.640 0.032 0.000 0.247 120 D C -1.714 174.491 176.300 -0.159 0.000 1.227 120 D CA -1.927 52.018 54.000 -0.092 0.000 0.980 120 D CB 0.651 41.355 40.800 -0.160 0.000 1.106 120 D HN 0.028 nan 8.370 nan 0.000 0.493 121 P HA -0.058 nan 4.420 nan 0.000 0.220 121 P C 0.950 178.075 177.300 -0.292 0.000 1.144 121 P CA 1.190 64.103 63.100 -0.312 0.000 0.800 121 P CB 0.046 31.452 31.700 -0.490 0.000 0.772 122 L N -3.368 117.685 121.223 -0.283 0.000 2.607 122 L HA 0.355 4.714 4.340 0.032 0.000 0.228 122 L C 1.475 178.158 176.870 -0.311 0.000 1.123 122 L CA 0.548 55.284 54.840 -0.173 0.000 0.890 122 L CB -0.651 41.444 42.059 0.061 0.000 1.103 122 L HN 0.099 nan 8.230 nan 0.000 0.468 123 G N -0.229 108.378 108.800 -0.322 0.000 2.176 123 G HA2 -0.257 3.722 3.960 0.032 0.000 0.232 123 G HA3 -0.257 3.722 3.960 0.032 0.000 0.232 123 G C -0.008 174.576 174.900 -0.527 0.000 0.986 123 G CA -0.571 44.281 45.100 -0.413 0.000 0.643 123 G HN 0.149 nan 8.290 nan 0.000 0.522 124 F N 2.229 122.020 119.950 -0.265 0.000 2.385 124 F HA 0.525 5.071 4.527 0.033 0.000 0.336 124 F C -1.593 174.092 175.800 -0.192 0.000 1.100 124 F CA -2.426 55.409 58.000 -0.275 0.000 1.116 124 F CB 1.575 40.242 39.000 -0.555 0.000 1.166 124 F HN -0.148 nan 8.300 nan 0.000 0.511 125 P HA 0.099 nan 4.420 nan 0.000 0.284 125 P C -1.388 176.086 177.300 0.290 0.000 1.343 125 P CA -0.018 63.155 63.100 0.122 0.000 0.826 125 P CB 0.254 32.002 31.700 0.079 0.000 0.956 126 Y N 1.536 121.793 120.300 -0.072 0.000 2.387 126 Y HA 0.430 4.999 4.550 0.033 0.000 0.336 126 Y C 0.877 176.598 175.900 -0.297 0.000 1.067 126 Y CA -1.481 56.525 58.100 -0.157 0.000 1.114 126 Y CB 1.728 40.091 38.460 -0.161 0.000 1.208 126 Y HN 0.405 nan 8.280 nan 0.000 0.458 127 E N 2.858 122.866 120.200 -0.320 0.000 2.238 127 E HA 0.585 4.954 4.350 0.032 0.000 0.267 127 E C -2.021 174.312 176.600 -0.446 0.000 0.887 127 E CA -0.541 55.701 56.400 -0.263 0.000 0.769 127 E CB 1.161 30.755 29.700 -0.177 0.000 1.187 127 E HN 0.395 nan 8.360 nan 0.000 0.416 128 F N 4.384 124.473 119.950 0.232 0.000 2.529 128 F HA 0.522 5.068 4.527 0.032 0.000 0.320 128 F C -0.578 175.410 175.800 0.314 0.000 1.118 128 F CA -0.742 57.390 58.000 0.220 0.000 0.915 128 F CB 1.238 40.335 39.000 0.161 0.000 1.161 128 F HN 0.404 nan 8.300 nan 0.000 0.445 129 F N 1.375 121.508 119.950 0.305 0.000 2.662 129 F HA 0.571 5.117 4.527 0.032 0.000 0.312 129 F C -1.071 174.888 175.800 0.266 0.000 1.113 129 F CA -1.238 56.924 58.000 0.269 0.000 0.951 129 F CB 1.208 40.342 39.000 0.224 0.000 1.344 129 F HN 0.457 nan 8.300 nan 0.000 0.462 130 Y N 0.374 120.788 120.300 0.190 0.000 2.817 130 Y HA 0.447 5.017 4.550 0.033 0.000 0.257 130 Y C 0.086 176.161 175.900 0.293 0.000 1.055 130 Y CA 0.429 58.576 58.100 0.079 0.000 1.319 130 Y CB 0.139 38.651 38.460 0.087 0.000 1.481 130 Y HN 0.595 nan 8.280 nan 0.000 0.471 131 E N 1.648 122.018 120.200 0.282 0.000 2.360 131 E HA 0.340 4.709 4.350 0.032 0.000 0.269 131 E C -0.551 176.147 176.600 0.163 0.000 1.022 131 E CA 0.350 56.834 56.400 0.140 0.000 0.887 131 E CB 1.226 31.063 29.700 0.228 0.000 0.990 131 E HN 0.196 nan 8.360 nan 0.000 0.426 132 T N 1.476 116.074 114.554 0.075 0.000 2.885 132 T HA 0.112 4.482 4.350 0.032 0.000 0.322 132 T C -1.405 173.340 174.700 0.074 0.000 1.387 132 T CA -0.860 61.260 62.100 0.033 0.000 1.041 132 T CB 1.189 70.084 68.868 0.045 0.000 1.287 132 T HN 0.426 nan 8.240 nan 0.000 0.491 133 E N 2.402 122.616 120.200 0.023 0.000 2.338 133 E HA 0.210 4.580 4.350 0.032 0.000 0.272 133 E C -0.106 176.642 176.600 0.247 0.000 1.029 133 E CA -0.377 56.076 56.400 0.089 0.000 0.872 133 E CB 0.550 30.280 29.700 0.050 0.000 1.015 133 E HN 0.535 nan 8.360 nan 0.000 0.417 134 H N 0.609 119.730 119.070 0.085 0.000 2.511 134 H HA 0.306 4.882 4.556 0.033 0.000 0.346 134 H C 0.169 175.559 175.328 0.103 0.000 1.128 134 H CA -0.940 55.195 56.048 0.145 0.000 1.342 134 H CB 1.233 31.118 29.762 0.206 0.000 1.470 134 H HN 0.288 nan 8.280 nan 0.000 0.546 135 V N -0.342 119.691 119.914 0.199 0.000 3.158 135 V HA 0.274 4.414 4.120 0.032 0.000 0.311 135 V C -0.003 176.147 176.094 0.093 0.000 1.181 135 V CA -1.279 61.083 62.300 0.104 0.000 1.054 135 V CB 1.889 33.725 31.823 0.023 0.000 1.085 135 V HN 0.802 nan 8.190 nan 0.000 0.446 136 E N 1.317 121.545 120.200 0.047 0.000 2.415 136 E HA 0.076 4.445 4.350 0.032 0.000 0.260 136 E C 0.003 176.612 176.600 0.016 0.000 1.016 136 E CA -0.193 56.225 56.400 0.030 0.000 0.924 136 E CB 0.469 30.172 29.700 0.004 0.000 0.961 136 E HN 0.589 nan 8.360 nan 0.000 0.459 137 R N 4.845 125.364 120.500 0.033 0.000 2.316 137 R HA 0.082 4.442 4.340 0.032 0.000 0.314 137 R C 0.596 176.877 176.300 -0.031 0.000 1.069 137 R CA -0.132 55.983 56.100 0.025 0.000 0.959 137 R CB 0.402 30.732 30.300 0.049 0.000 0.987 137 R HN 0.656 nan 8.270 nan 0.000 0.446 138 L N 3.759 124.932 121.223 -0.083 0.000 2.645 138 L HA 0.048 4.408 4.340 0.032 0.000 0.234 138 L C 1.583 178.373 176.870 -0.134 0.000 1.165 138 L CA -0.051 54.705 54.840 -0.141 0.000 0.944 138 L CB -0.076 41.810 42.059 -0.288 0.000 1.149 138 L HN 0.753 nan 8.230 nan 0.000 0.446 139 T N -0.201 114.306 114.554 -0.079 0.000 2.649 139 T HA -0.293 4.076 4.350 0.032 0.000 0.268 139 T C 1.559 176.137 174.700 -0.202 0.000 1.036 139 T CA 1.659 63.720 62.100 -0.065 0.000 1.157 139 T CB -0.133 68.734 68.868 -0.001 0.000 0.861 139 T HN 0.471 nan 8.240 nan 0.000 0.445 140 Q N -0.135 119.552 119.800 -0.187 0.000 2.188 140 Q HA 0.174 4.533 4.340 0.032 0.000 0.212 140 Q C 0.159 176.012 176.000 -0.243 0.000 0.846 140 Q CA -0.244 55.398 55.803 -0.269 0.000 0.989 140 Q CB 0.567 29.315 28.738 0.015 0.000 1.114 140 Q HN 0.108 nan 8.270 nan 0.000 0.488 141 R N 0.550 120.913 120.500 -0.228 0.000 4.138 141 R HA 0.064 4.424 4.340 0.032 0.000 0.206 141 R C 0.027 176.292 176.300 -0.059 0.000 1.667 141 R CA -0.017 56.030 56.100 -0.089 0.000 1.481 141 R CB -0.555 29.698 30.300 -0.079 0.000 1.388 141 R HN 0.364 nan 8.270 nan 0.000 0.776 142 Y N 0.518 120.874 120.300 0.093 0.000 2.574 142 Y HA -0.182 4.386 4.550 0.029 0.000 0.294 142 Y C 1.918 177.887 175.900 0.115 0.000 1.142 142 Y CA 1.150 59.314 58.100 0.106 0.000 1.314 142 Y CB 0.030 38.490 38.460 0.001 0.000 0.991 142 Y HN 0.401 nan 8.280 nan 0.000 0.555 143 D N -0.297 120.224 120.400 0.202 0.000 2.312 143 D HA -0.131 4.529 4.640 0.032 0.000 0.211 143 D C 1.462 177.844 176.300 0.137 0.000 0.964 143 D CA 1.002 55.089 54.000 0.144 0.000 0.877 143 D CB -0.351 40.508 40.800 0.098 0.000 0.924 143 D HN 0.391 nan 8.370 nan 0.000 0.515 144 L N -1.237 120.072 121.223 0.144 0.000 2.556 144 L HA 0.136 4.495 4.340 0.032 0.000 0.226 144 L C 0.421 177.409 176.870 0.196 0.000 1.089 144 L CA -0.512 54.414 54.840 0.144 0.000 0.864 144 L CB -0.176 41.945 42.059 0.103 0.000 1.067 144 L HN -0.116 nan 8.230 nan 0.000 0.477 145 Y N 3.000 123.354 120.300 0.090 0.000 2.804 145 Y HA -0.065 4.501 4.550 0.027 0.000 0.338 145 Y C 1.134 177.102 175.900 0.113 0.000 1.252 145 Y CA -0.453 57.715 58.100 0.113 0.000 1.576 145 Y CB 0.353 38.914 38.460 0.169 0.000 1.223 145 Y HN 0.098 nan 8.280 nan 0.000 0.536 146 S N 3.647 119.344 115.700 -0.004 0.000 2.672 146 S HA 0.592 5.082 4.470 0.032 0.000 0.276 146 S C 1.098 175.754 174.600 0.093 0.000 1.207 146 S CA -0.500 57.723 58.200 0.039 0.000 1.002 146 S CB 1.601 64.766 63.200 -0.058 0.000 0.998 146 S HN 0.876 nan 8.310 nan 0.000 0.542 147 A N 0.931 123.821 122.820 0.117 0.000 2.121 147 A HA 0.259 4.599 4.320 0.032 0.000 0.218 147 A C 1.579 179.238 177.584 0.125 0.000 1.154 147 A CA 1.061 53.200 52.037 0.170 0.000 0.679 147 A CB -1.107 17.970 19.000 0.129 0.000 0.795 147 A HN 1.276 nan 8.150 nan 0.000 0.458 148 G N -0.647 108.161 108.800 0.013 0.000 4.144 148 G HA2 0.384 4.364 3.960 0.032 0.000 0.297 148 G HA3 0.384 4.364 3.960 0.032 0.000 0.297 148 G C -0.161 174.666 174.900 -0.122 0.000 1.090 148 G CA -0.170 44.912 45.100 -0.029 0.000 0.870 148 G HN 0.306 nan 8.290 nan 0.000 0.532 149 E N 1.073 121.137 120.200 -0.226 0.000 2.652 149 E HA 0.062 4.432 4.350 0.032 0.000 0.255 149 E C 0.229 176.666 176.600 -0.272 0.000 0.952 149 E CA 0.248 56.422 56.400 -0.377 0.000 0.947 149 E CB 0.215 29.368 29.700 -0.911 0.000 0.912 149 E HN 0.202 nan 8.360 nan 0.000 0.489 150 L N 5.799 126.889 121.223 -0.223 0.000 2.260 150 L HA 0.152 4.512 4.340 0.032 0.000 0.289 150 L C 1.233 178.035 176.870 -0.114 0.000 1.057 150 L CA -0.566 54.187 54.840 -0.144 0.000 0.811 150 L CB 0.962 42.887 42.059 -0.223 0.000 1.184 150 L HN 0.604 nan 8.230 nan 0.000 0.429 151 V N 1.503 121.352 119.914 -0.108 0.000 3.307 151 V HA 0.226 4.366 4.120 0.032 0.000 0.253 151 V C 0.609 176.711 176.094 0.012 0.000 1.149 151 V CA 0.272 62.499 62.300 -0.121 0.000 1.112 151 V CB -0.240 31.365 31.823 -0.364 0.000 0.777 151 V HN 0.975 nan 8.190 nan 0.000 0.464 152 R N -0.411 120.148 120.500 0.099 0.000 2.690 152 R HA 0.573 4.933 4.340 0.032 0.000 0.269 152 R C -1.693 174.687 176.300 0.134 0.000 1.037 152 R CA -0.936 55.237 56.100 0.122 0.000 0.877 152 R CB 1.441 31.774 30.300 0.055 0.000 1.255 152 R HN 0.132 nan 8.270 nan 0.000 0.467 153 L N 1.682 122.898 121.223 -0.012 0.000 2.331 153 L HA 0.271 4.631 4.340 0.032 0.000 0.278 153 L C 0.000 176.660 176.870 -0.351 0.000 1.106 153 L CA 0.659 55.260 54.840 -0.398 0.000 0.824 153 L CB 1.245 43.077 42.059 -0.378 0.000 1.142 153 L HN 0.925 nan 8.230 nan 0.000 0.443 154 D N 1.805 121.919 120.400 -0.477 0.000 2.615 154 D HA 0.105 4.764 4.640 0.032 0.000 0.259 154 D C -0.246 175.781 176.300 -0.455 0.000 0.999 154 D CA 0.942 54.708 54.000 -0.389 0.000 0.938 154 D CB 0.353 40.932 40.800 -0.368 0.000 1.121 154 D HN 0.754 nan 8.370 nan 0.000 0.487 155 H N -3.020 115.663 119.070 -0.645 0.000 2.932 155 H HA 0.324 4.898 4.556 0.031 0.000 0.307 155 H C -1.467 173.567 175.328 -0.490 0.000 1.391 155 H CA -0.848 54.779 56.048 -0.703 0.000 1.130 155 H CB 0.034 29.276 29.762 -0.867 0.000 1.836 155 H HN -0.094 nan 8.280 nan 0.000 0.522 156 F N 0.243 120.161 119.950 -0.053 0.000 2.556 156 F HA 0.454 5.001 4.527 0.033 0.000 0.327 156 F C 0.385 176.155 175.800 -0.049 0.000 1.059 156 F CA -1.005 56.954 58.000 -0.070 0.000 0.953 156 F CB 1.536 40.578 39.000 0.069 0.000 1.227 156 F HN 0.519 nan 8.300 nan 0.000 0.478 157 N N 1.177 119.863 118.700 -0.023 0.000 2.371 157 N HA 0.271 5.031 4.740 0.032 0.000 0.291 157 N C -1.762 173.689 175.510 -0.099 0.000 1.053 157 N CA -0.406 52.515 53.050 -0.214 0.000 0.870 157 N CB 1.897 39.990 38.487 -0.657 0.000 1.503 157 N HN 0.708 nan 8.380 nan 0.000 0.485 158 Q N 1.195 120.892 119.800 -0.172 0.000 2.342 158 Q HA 0.536 4.895 4.340 0.032 0.000 0.267 158 Q C -0.693 175.253 176.000 -0.089 0.000 1.038 158 Q CA -0.986 54.696 55.803 -0.201 0.000 0.832 158 Q CB 2.805 31.121 28.738 -0.703 0.000 1.323 158 Q HN 0.271 nan 8.270 nan 0.000 0.448 159 V N 1.621 121.593 119.914 0.097 0.000 2.394 159 V HA 0.575 4.714 4.120 0.032 0.000 0.282 159 V C -0.130 176.071 176.094 0.178 0.000 1.031 159 V CA -0.271 62.087 62.300 0.096 0.000 0.881 159 V CB 1.568 33.460 31.823 0.114 0.000 0.982 159 V HN 0.812 nan 8.190 nan 0.000 0.451 160 T N 5.627 120.235 114.554 0.090 0.000 2.923 160 T HA 0.476 4.846 4.350 0.032 0.000 0.311 160 T C -2.373 172.335 174.700 0.014 0.000 1.183 160 T CA -1.379 60.772 62.100 0.084 0.000 1.020 160 T CB 2.397 71.340 68.868 0.125 0.000 1.165 160 T HN 0.391 nan 8.240 nan 0.000 0.482 161 P HA 0.117 nan 4.420 nan 0.000 0.221 161 P C -0.142 177.126 177.300 -0.054 0.000 1.150 161 P CA 0.746 63.826 63.100 -0.034 0.000 0.800 161 P CB 0.229 31.901 31.700 -0.047 0.000 0.787 162 D N -0.823 119.540 120.400 -0.063 0.000 2.446 162 D HA 0.100 4.759 4.640 0.032 0.000 0.251 162 D C 1.050 177.306 176.300 -0.073 0.000 1.137 162 D CA -0.478 53.469 54.000 -0.090 0.000 0.890 162 D CB 1.110 41.835 40.800 -0.124 0.000 1.071 162 D HN -0.291 nan 8.370 nan 0.000 0.528 163 V N 5.042 124.913 119.914 -0.071 0.000 2.358 163 V HA -0.087 4.052 4.120 0.032 0.000 0.246 163 V C -0.863 175.220 176.094 -0.018 0.000 1.047 163 V CA 1.336 63.607 62.300 -0.048 0.000 1.035 163 V CB -0.979 30.813 31.823 -0.053 0.000 0.658 163 V HN 0.475 nan 8.190 nan 0.000 0.452 164 P HA -0.171 nan 4.420 nan 0.000 0.216 164 P C 1.750 179.116 177.300 0.111 0.000 1.150 164 P CA 1.417 64.557 63.100 0.067 0.000 0.837 164 P CB -0.056 31.686 31.700 0.069 0.000 0.786 165 R N -0.286 120.183 120.500 -0.050 0.000 2.062 165 R HA -0.074 4.286 4.340 0.032 0.000 0.231 165 R C 2.388 178.735 176.300 0.078 0.000 1.136 165 R CA 1.992 58.039 56.100 -0.088 0.000 0.948 165 R CB -1.297 28.872 30.300 -0.219 0.000 0.845 165 R HN 0.134 nan 8.270 nan 0.000 0.430 166 G N 0.782 109.615 108.800 0.055 0.000 2.442 166 G HA2 -0.319 3.661 3.960 0.032 0.000 0.219 166 G HA3 -0.319 3.661 3.960 0.032 0.000 0.219 166 G C 1.509 176.495 174.900 0.144 0.000 1.141 166 G CA 0.803 45.984 45.100 0.134 0.000 0.763 166 G HN 0.364 nan 8.290 nan 0.000 0.554 167 R N 0.602 121.153 120.500 0.085 0.000 2.073 167 R HA 0.062 4.422 4.340 0.032 0.000 0.234 167 R C 2.805 179.161 176.300 0.092 0.000 1.134 167 R CA 1.534 57.669 56.100 0.059 0.000 0.952 167 R CB -0.472 29.868 30.300 0.067 0.000 0.850 167 R HN 0.247 nan 8.270 nan 0.000 0.433 168 A N 0.360 123.286 122.820 0.176 0.000 1.933 168 A HA -0.218 4.122 4.320 0.032 0.000 0.218 168 A C 2.017 179.711 177.584 0.182 0.000 1.175 168 A CA 1.361 53.507 52.037 0.181 0.000 0.628 168 A CB -0.862 18.324 19.000 0.311 0.000 0.814 168 A HN 0.686 nan 8.150 nan 0.000 0.444 169 Y N 0.506 120.858 120.300 0.086 0.000 2.145 169 Y HA -0.121 4.448 4.550 0.033 0.000 0.286 169 Y C 1.788 177.718 175.900 0.049 0.000 1.145 169 Y CA 1.774 59.912 58.100 0.065 0.000 1.148 169 Y CB -0.500 37.983 38.460 0.038 0.000 0.981 169 Y HN 0.180 nan 8.280 nan 0.000 0.507 170 L N 0.193 121.164 121.223 -0.420 0.000 2.201 170 L HA -0.149 4.210 4.340 0.032 0.000 0.212 170 L C 2.316 179.100 176.870 -0.145 0.000 1.105 170 L CA 1.484 56.007 54.840 -0.527 0.000 0.775 170 L CB -0.467 41.267 42.059 -0.543 0.000 0.913 170 L HN 0.303 nan 8.230 nan 0.000 0.440 171 E N -0.123 120.047 120.200 -0.051 0.000 2.107 171 E HA -0.194 4.176 4.350 0.032 0.000 0.191 171 E C 1.585 178.187 176.600 0.004 0.000 0.982 171 E CA 0.946 57.353 56.400 0.012 0.000 0.809 171 E CB 0.040 29.752 29.700 0.021 0.000 0.756 171 E HN 0.408 nan 8.360 nan 0.000 0.459 172 D N 0.752 121.158 120.400 0.009 0.000 2.178 172 D HA -0.118 4.542 4.640 0.032 0.000 0.201 172 D C 1.734 178.039 176.300 0.008 0.000 0.980 172 D CA 0.664 54.693 54.000 0.047 0.000 0.842 172 D CB -0.024 40.852 40.800 0.128 0.000 0.948 172 D HN 0.143 nan 8.370 nan 0.000 0.472 173 L N -0.620 120.559 121.223 -0.074 0.000 2.551 173 L HA 0.023 4.382 4.340 0.032 0.000 0.228 173 L C 1.398 178.207 176.870 -0.102 0.000 1.153 173 L CA 0.791 55.531 54.840 -0.166 0.000 0.851 173 L CB -0.079 41.904 42.059 -0.127 0.000 0.959 173 L HN 0.224 nan 8.230 nan 0.000 0.451 174 G N -1.102 107.669 108.800 -0.049 0.000 2.176 174 G HA2 -0.272 3.708 3.960 0.032 0.000 0.232 174 G HA3 -0.272 3.708 3.960 0.032 0.000 0.232 174 G C 0.104 174.908 174.900 -0.161 0.000 0.986 174 G CA -0.510 44.517 45.100 -0.122 0.000 0.643 174 G HN 0.135 nan 8.290 nan 0.000 0.522 175 F N 1.554 121.387 119.950 -0.195 0.000 2.418 175 F HA 0.652 5.198 4.527 0.031 0.000 0.341 175 F C 1.396 177.068 175.800 -0.212 0.000 1.120 175 F CA -0.104 57.770 58.000 -0.210 0.000 1.232 175 F CB 0.706 39.605 39.000 -0.167 0.000 1.175 175 F HN -0.031 nan 8.300 nan 0.000 0.569 176 R N 0.914 121.301 120.500 -0.187 0.000 2.668 176 R HA 0.632 4.992 4.340 0.032 0.000 0.279 176 R C -1.416 174.889 176.300 0.008 0.000 0.976 176 R CA -1.131 54.876 56.100 -0.154 0.000 0.978 176 R CB 1.938 32.071 30.300 -0.279 0.000 1.133 176 R HN 0.323 nan 8.270 nan 0.000 0.484 177 V N 2.635 122.618 119.914 0.115 0.000 2.353 177 V HA 0.005 4.144 4.120 0.032 0.000 0.264 177 V C 1.318 177.569 176.094 0.263 0.000 1.049 177 V CA 0.122 62.544 62.300 0.203 0.000 0.896 177 V CB 1.008 32.928 31.823 0.162 0.000 1.025 177 V HN 1.009 nan 8.190 nan 0.000 0.475 178 S N 3.454 119.365 115.700 0.352 0.000 2.395 178 S HA 0.129 4.619 4.470 0.032 0.000 0.225 178 S C 0.479 175.207 174.600 0.213 0.000 1.027 178 S CA 0.210 58.561 58.200 0.251 0.000 0.965 178 S CB 0.150 63.413 63.200 0.104 0.000 0.812 178 S HN 0.763 nan 8.310 nan 0.000 0.482 179 E N 0.873 121.213 120.200 0.235 0.000 2.366 179 E HA 0.502 4.871 4.350 0.032 0.000 0.278 179 E C -1.984 174.825 176.600 0.349 0.000 0.923 179 E CA -0.760 55.771 56.400 0.218 0.000 0.761 179 E CB 2.026 31.747 29.700 0.036 0.000 1.231 179 E HN 0.458 nan 8.360 nan 0.000 0.443 180 D N 0.470 121.084 120.400 0.356 0.000 2.626 180 D HA 0.512 5.171 4.640 0.032 0.000 0.278 180 D C -0.814 175.736 176.300 0.416 0.000 1.211 180 D CA -0.624 53.634 54.000 0.430 0.000 0.903 180 D CB 0.932 41.919 40.800 0.311 0.000 1.408 180 D HN 0.310 nan 8.370 nan 0.000 0.454 181 I N -0.163 120.654 120.570 0.412 0.000 2.436 181 I HA 0.392 4.582 4.170 0.032 0.000 0.289 181 I C -0.291 176.026 176.117 0.334 0.000 1.010 181 I CA -0.659 60.848 61.300 0.344 0.000 1.098 181 I CB 1.496 39.683 38.000 0.312 0.000 1.266 181 I HN 0.124 nan 8.210 nan 0.000 0.434 182 K N 3.892 124.450 120.400 0.264 0.000 2.443 182 K HA 0.435 4.775 4.320 0.032 0.000 0.251 182 K C -1.427 175.280 176.600 0.178 0.000 0.972 182 K CA -0.955 55.511 56.287 0.299 0.000 0.833 182 K CB 2.309 34.946 32.500 0.227 0.000 1.317 182 K HN 0.565 nan 8.250 nan 0.000 0.441 183 D N -0.788 119.775 120.400 0.271 0.000 2.478 183 D HA 0.067 4.726 4.640 0.032 0.000 0.263 183 D C 0.856 177.251 176.300 0.158 0.000 1.153 183 D CA -0.590 53.497 54.000 0.144 0.000 1.038 183 D CB 0.591 41.526 40.800 0.225 0.000 1.120 183 D HN 0.396 nan 8.370 nan 0.000 0.564 184 S N -0.901 114.882 115.700 0.138 0.000 2.420 184 S HA -0.236 4.253 4.470 0.032 0.000 0.237 184 S C 1.018 175.683 174.600 0.108 0.000 1.023 184 S CA 1.185 59.452 58.200 0.112 0.000 0.991 184 S CB -0.527 62.733 63.200 0.100 0.000 0.792 184 S HN 0.547 nan 8.310 nan 0.000 0.488 185 D N 1.237 121.715 120.400 0.130 0.000 2.347 185 D HA 0.159 4.818 4.640 0.032 0.000 0.215 185 D C 1.482 177.849 176.300 0.112 0.000 0.976 185 D CA 0.883 54.951 54.000 0.113 0.000 0.884 185 D CB -0.068 40.803 40.800 0.118 0.000 0.915 185 D HN 0.667 nan 8.370 nan 0.000 0.526 186 G N 0.850 109.731 108.800 0.136 0.000 2.157 186 G HA2 -0.270 3.710 3.960 0.032 0.000 0.239 186 G HA3 -0.270 3.710 3.960 0.032 0.000 0.239 186 G C 0.420 175.402 174.900 0.136 0.000 0.982 186 G CA 0.039 45.213 45.100 0.124 0.000 0.650 186 G HN 0.254 nan 8.290 nan 0.000 0.527 187 V N 1.775 121.785 119.914 0.161 0.000 2.614 187 V HA 0.440 4.579 4.120 0.032 0.000 0.291 187 V C 1.075 177.248 176.094 0.132 0.000 1.049 187 V CA 0.528 62.883 62.300 0.091 0.000 1.038 187 V CB 1.426 33.242 31.823 -0.013 0.000 0.980 187 V HN 0.306 nan 8.190 nan 0.000 0.481 188 T N 5.868 120.460 114.554 0.062 0.000 2.761 188 T HA 0.239 4.608 4.350 0.032 0.000 0.296 188 T C 0.369 175.075 174.700 0.010 0.000 0.934 188 T CA 0.180 62.356 62.100 0.126 0.000 1.091 188 T CB 0.306 69.237 68.868 0.106 0.000 0.896 188 T HN 0.559 nan 8.240 nan 0.000 0.515 189 Y N 1.710 122.063 120.300 0.088 0.000 2.476 189 Y HA 0.517 5.086 4.550 0.032 0.000 0.283 189 Y C 1.286 177.222 175.900 0.060 0.000 1.109 189 Y CA -0.212 57.929 58.100 0.069 0.000 1.246 189 Y CB 0.434 38.937 38.460 0.072 0.000 1.068 189 Y HN 0.738 nan 8.280 nan 0.000 0.552 190 A N -0.539 122.420 122.820 0.232 0.000 2.594 190 A HA 0.851 5.191 4.320 0.032 0.000 0.296 190 A C -1.524 176.131 177.584 0.118 0.000 1.061 190 A CA -0.168 51.912 52.037 0.072 0.000 0.689 190 A CB 0.624 19.670 19.000 0.078 0.000 1.280 190 A HN 0.147 nan 8.150 nan 0.000 0.406 191 A N 1.031 123.767 122.820 -0.139 0.000 2.515 191 A HA 0.744 5.083 4.320 0.032 0.000 0.298 191 A C -1.557 175.934 177.584 -0.155 0.000 1.059 191 A CA -0.333 51.756 52.037 0.086 0.000 0.698 191 A CB 1.063 20.111 19.000 0.081 0.000 1.289 191 A HN 0.922 nan 8.150 nan 0.000 0.404 192 W N 2.335 123.610 121.300 -0.041 0.000 2.376 192 W HA 0.574 5.254 4.660 0.034 0.000 0.312 192 W C -0.750 175.792 176.519 0.038 0.000 1.060 192 W CA -0.268 57.005 57.345 -0.121 0.000 1.221 192 W CB 1.777 31.062 29.460 -0.291 0.000 1.281 192 W HN 0.558 nan 8.180 nan 0.000 0.456 193 M N 3.597 123.336 119.600 0.231 0.000 2.464 193 M HA 0.318 4.817 4.480 0.032 0.000 0.308 193 M C -0.734 175.844 176.300 0.464 0.000 1.127 193 M CA -0.717 54.759 55.300 0.293 0.000 0.913 193 M CB 2.689 35.359 32.600 0.117 0.000 1.689 193 M HN 0.455 nan 8.290 nan 0.000 0.445 194 H N -0.441 118.813 119.070 0.307 0.000 2.895 194 H HA 0.644 5.220 4.556 0.034 0.000 0.373 194 H C -0.500 174.805 175.328 -0.038 0.000 1.174 194 H CA -1.062 55.102 56.048 0.193 0.000 1.144 194 H CB 1.711 31.528 29.762 0.091 0.000 1.793 194 H HN 0.483 nan 8.280 nan 0.000 0.551 195 R N 0.956 121.349 120.500 -0.178 0.000 2.194 195 R HA 0.100 4.460 4.340 0.032 0.000 0.194 195 R C 0.322 176.579 176.300 -0.071 0.000 0.985 195 R CA 0.463 56.358 56.100 -0.343 0.000 1.104 195 R CB 0.015 30.000 30.300 -0.525 0.000 1.092 195 R HN 0.806 nan 8.270 nan 0.000 0.555 196 K N 0.987 121.396 120.400 0.015 0.000 2.118 196 K HA 0.124 4.463 4.320 0.032 0.000 0.240 196 K C 0.197 176.855 176.600 0.096 0.000 1.035 196 K CA -0.213 56.099 56.287 0.041 0.000 0.899 196 K CB 0.481 32.989 32.500 0.014 0.000 1.085 196 K HN -0.141 nan 8.250 nan 0.000 0.498 197 Q N 0.723 120.546 119.800 0.038 0.000 2.265 197 Q HA 0.013 4.373 4.340 0.032 0.000 0.217 197 Q C -0.120 175.817 176.000 -0.105 0.000 0.916 197 Q CA 0.055 55.831 55.803 -0.045 0.000 0.948 197 Q CB 0.013 28.778 28.738 0.045 0.000 1.020 197 Q HN 0.726 nan 8.270 nan 0.000 0.462 198 T N -5.220 109.270 114.554 -0.105 0.000 2.870 198 T HA 0.279 4.648 4.350 0.032 0.000 0.277 198 T C 1.244 175.786 174.700 -0.264 0.000 1.000 198 T CA -0.768 61.253 62.100 -0.132 0.000 0.982 198 T CB 0.942 69.801 68.868 -0.015 0.000 1.249 198 T HN -0.138 nan 8.240 nan 0.000 0.589 199 V N 1.406 121.193 119.914 -0.213 0.000 2.490 199 V HA 0.071 4.210 4.120 0.032 0.000 0.250 199 V C 0.978 177.145 176.094 0.121 0.000 1.061 199 V CA 1.958 64.137 62.300 -0.202 0.000 1.064 199 V CB -1.424 30.285 31.823 -0.190 0.000 0.670 199 V HN 1.091 nan 8.190 nan 0.000 0.461 200 H N -3.358 115.697 119.070 -0.026 0.000 3.037 200 H HA 0.350 4.925 4.556 0.031 0.000 0.336 200 H C -0.546 174.813 175.328 0.051 0.000 1.323 200 H CA -0.914 55.186 56.048 0.086 0.000 1.159 200 H CB 0.915 30.728 29.762 0.086 0.000 1.882 200 H HN -0.074 nan 8.280 nan 0.000 0.535 201 D N 0.087 120.619 120.400 0.220 0.000 2.379 201 D HA 0.059 4.718 4.640 0.032 0.000 0.218 201 D C 0.090 176.414 176.300 0.040 0.000 1.006 201 D CA 0.976 55.020 54.000 0.074 0.000 0.893 201 D CB 1.354 42.316 40.800 0.270 0.000 1.019 201 D HN 0.488 nan 8.370 nan 0.000 0.503 202 T N -0.538 114.128 114.554 0.187 0.000 2.853 202 T HA 0.625 4.994 4.350 0.032 0.000 0.311 202 T C -1.922 172.805 174.700 0.044 0.000 1.307 202 T CA -0.541 61.631 62.100 0.119 0.000 1.019 202 T CB 1.970 70.922 68.868 0.140 0.000 1.264 202 T HN -0.009 nan 8.240 nan 0.000 0.497 203 A N 2.537 125.301 122.820 -0.094 0.000 2.515 203 A HA 0.888 5.228 4.320 0.032 0.000 0.296 203 A C -1.695 175.653 177.584 -0.393 0.000 1.094 203 A CA -0.695 51.105 52.037 -0.395 0.000 0.718 203 A CB 1.346 19.890 19.000 -0.761 0.000 1.307 203 A HN 0.778 nan 8.150 nan 0.000 0.408 204 L N 1.185 122.137 121.223 -0.452 0.000 2.333 204 L HA 0.595 4.954 4.340 0.032 0.000 0.280 204 L C -0.453 176.217 176.870 -0.332 0.000 1.004 204 L CA -0.404 54.247 54.840 -0.314 0.000 0.820 204 L CB 2.264 44.199 42.059 -0.207 0.000 1.247 204 L HN 0.726 nan 8.230 nan 0.000 0.416 205 T N 1.286 115.701 114.554 -0.231 0.000 2.829 205 T HA 0.465 4.834 4.350 0.032 0.000 0.280 205 T C 0.274 174.947 174.700 -0.045 0.000 0.999 205 T CA -0.551 61.457 62.100 -0.153 0.000 0.983 205 T CB 1.842 70.576 68.868 -0.223 0.000 0.968 205 T HN 0.709 nan 8.240 nan 0.000 0.446 206 G N 0.865 109.676 108.800 0.018 0.000 2.403 206 G HA2 0.597 4.577 3.960 0.032 0.000 0.259 206 G HA3 0.597 4.577 3.960 0.032 0.000 0.259 206 G C 0.155 175.088 174.900 0.056 0.000 1.244 206 G CA 0.051 45.168 45.100 0.028 0.000 0.849 206 G HN 1.035 nan 8.290 nan 0.000 0.532 207 G N 1.170 109.993 108.800 0.038 0.000 2.317 207 G HA2 0.255 4.235 3.960 0.032 0.000 0.293 207 G HA3 0.255 4.235 3.960 0.032 0.000 0.293 207 G C -1.173 173.744 174.900 0.028 0.000 1.287 207 G CA -1.078 44.053 45.100 0.050 0.000 0.850 207 G HN 0.631 nan 8.290 nan 0.000 0.515 208 N N 0.698 119.414 118.700 0.026 0.000 2.452 208 N HA 0.555 5.314 4.740 0.032 0.000 0.266 208 N C 0.440 175.952 175.510 0.003 0.000 1.175 208 N CA 0.890 53.942 53.050 0.004 0.000 0.945 208 N CB 1.422 39.910 38.487 0.001 0.000 1.063 208 N HN 1.104 nan 8.380 nan 0.000 0.472 209 G N 1.403 110.189 108.800 -0.023 0.000 2.749 209 G HA2 0.462 4.441 3.960 0.032 0.000 0.300 209 G HA3 0.462 4.441 3.960 0.032 0.000 0.300 209 G C -3.149 171.670 174.900 -0.135 0.000 1.352 209 G CA -0.844 44.230 45.100 -0.043 0.000 0.789 209 G HN 0.284 nan 8.290 nan 0.000 0.509 210 P HA 0.336 nan 4.420 nan 0.000 0.271 210 P C -0.838 176.343 177.300 -0.199 0.000 1.220 210 P CA 0.159 62.987 63.100 -0.453 0.000 0.768 210 P CB 1.255 32.178 31.700 -1.295 0.000 0.848 211 R N 2.149 122.715 120.500 0.110 0.000 2.774 211 R HA 0.517 4.876 4.340 0.032 0.000 0.272 211 R C -0.300 176.216 176.300 0.360 0.000 1.000 211 R CA -1.141 55.065 56.100 0.176 0.000 0.906 211 R CB 2.004 32.354 30.300 0.083 0.000 1.227 211 R HN 0.454 nan 8.270 nan 0.000 0.468 212 M N 3.474 123.254 119.600 0.299 0.000 2.120 212 M HA 0.096 4.596 4.480 0.032 0.000 0.354 212 M C 0.471 176.849 176.300 0.129 0.000 1.287 212 M CA 0.340 55.815 55.300 0.291 0.000 1.103 212 M CB 0.613 33.310 32.600 0.162 0.000 1.623 212 M HN 0.748 nan 8.290 nan 0.000 0.471 213 H N 5.270 124.349 119.070 0.015 0.000 2.355 213 H HA 0.091 4.665 4.556 0.031 0.000 0.303 213 H C -0.370 174.991 175.328 0.055 0.000 1.061 213 H CA 1.530 57.538 56.048 -0.067 0.000 1.368 213 H CB 0.557 30.211 29.762 -0.180 0.000 1.412 213 H HN 0.772 nan 8.280 nan 0.000 0.523 214 H N -2.497 116.671 119.070 0.163 0.000 2.987 214 H HA 0.315 4.891 4.556 0.033 0.000 0.316 214 H C -1.774 173.650 175.328 0.161 0.000 1.380 214 H CA -0.607 55.538 56.048 0.162 0.000 1.160 214 H CB 0.874 30.825 29.762 0.314 0.000 1.865 214 H HN 0.059 nan 8.280 nan 0.000 0.521 215 V N 0.723 120.785 119.914 0.247 0.000 2.628 215 V HA 0.820 4.959 4.120 0.032 0.000 0.306 215 V C -0.632 175.488 176.094 0.043 0.000 1.045 215 V CA 0.051 62.407 62.300 0.092 0.000 0.905 215 V CB 1.028 32.874 31.823 0.037 0.000 0.997 215 V HN 1.157 nan 8.190 nan 0.000 0.436 216 A N 5.830 128.441 122.820 -0.348 0.000 2.355 216 A HA 0.909 5.249 4.320 0.032 0.000 0.317 216 A C -1.352 175.888 177.584 -0.574 0.000 1.094 216 A CA -0.460 51.312 52.037 -0.440 0.000 0.764 216 A CB 1.116 19.480 19.000 -1.060 0.000 1.230 216 A HN 0.757 nan 8.150 nan 0.000 0.448 217 F N 0.717 120.595 119.950 -0.119 0.000 2.561 217 F HA 0.694 5.238 4.527 0.029 0.000 0.321 217 F C 0.670 176.468 175.800 -0.003 0.000 1.065 217 F CA -0.210 57.749 58.000 -0.069 0.000 0.934 217 F CB 2.377 41.361 39.000 -0.027 0.000 1.215 217 F HN 0.740 nan 8.300 nan 0.000 0.471 218 A N 0.945 123.885 122.820 0.199 0.000 2.306 218 A HA 0.795 5.134 4.320 0.032 0.000 0.330 218 A C -0.282 177.369 177.584 0.113 0.000 1.146 218 A CA -0.380 51.779 52.037 0.204 0.000 0.827 218 A CB 0.778 19.894 19.000 0.193 0.000 1.178 218 A HN 0.761 nan 8.150 nan 0.000 0.490 219 T N -1.744 112.869 114.554 0.099 0.000 2.938 219 T HA 0.506 4.875 4.350 0.032 0.000 0.285 219 T C 0.656 175.383 174.700 0.046 0.000 1.028 219 T CA -0.223 61.880 62.100 0.005 0.000 1.005 219 T CB 0.760 69.642 68.868 0.024 0.000 1.157 219 T HN 0.619 nan 8.240 nan 0.000 0.550 220 H N -0.214 118.917 119.070 0.101 0.000 2.372 220 H HA 0.237 4.810 4.556 0.028 0.000 0.301 220 H C 0.733 176.082 175.328 0.036 0.000 1.065 220 H CA 0.797 56.910 56.048 0.107 0.000 1.364 220 H CB 0.390 30.258 29.762 0.177 0.000 1.406 220 H HN 0.574 nan 8.280 nan 0.000 0.521 221 E N -0.580 119.656 120.200 0.060 0.000 2.410 221 E HA 0.185 4.555 4.350 0.032 0.000 0.269 221 E C 0.134 176.618 176.600 -0.192 0.000 0.937 221 E CA -0.652 55.689 56.400 -0.099 0.000 0.793 221 E CB 2.008 31.604 29.700 -0.175 0.000 1.314 221 E HN 0.066 nan 8.360 nan 0.000 0.447 222 K N 0.251 120.540 120.400 -0.185 0.000 2.097 222 K HA -0.194 4.146 4.320 0.032 0.000 0.206 222 K C 1.905 178.433 176.600 -0.120 0.000 1.049 222 K CA 1.863 58.003 56.287 -0.245 0.000 0.933 222 K CB -0.341 31.798 32.500 -0.603 0.000 0.717 222 K HN 0.506 nan 8.250 nan 0.000 0.442 223 H N 0.307 119.374 119.070 -0.004 0.000 2.456 223 H HA 0.028 4.565 4.556 -0.031 0.000 0.296 223 H C 1.426 176.807 175.328 0.089 0.000 1.079 223 H CA 1.228 57.302 56.048 0.042 0.000 1.322 223 H CB -0.332 29.451 29.762 0.035 0.000 1.388 223 H HN 0.165 nan 8.280 nan 0.000 0.538 224 N N 0.776 119.343 118.700 -0.221 0.000 2.166 224 N HA -0.099 4.660 4.740 0.032 0.000 0.186 224 N C 1.820 177.359 175.510 0.048 0.000 1.019 224 N CA 1.506 54.547 53.050 -0.016 0.000 0.856 224 N CB 0.044 38.498 38.487 -0.056 0.000 0.993 224 N HN 0.452 nan 8.380 nan 0.000 0.426 225 I N 1.156 121.779 120.570 0.088 0.000 2.286 225 I HA -0.151 4.039 4.170 0.032 0.000 0.245 225 I C 2.098 178.296 176.117 0.134 0.000 1.104 225 I CA 0.669 62.046 61.300 0.128 0.000 1.397 225 I CB -0.094 38.042 38.000 0.228 0.000 1.072 225 I HN -0.004 nan 8.210 nan 0.000 0.417 226 I N 0.519 121.198 120.570 0.182 0.000 2.286 226 I HA -0.326 3.864 4.170 0.032 0.000 0.248 226 I C 2.650 178.830 176.117 0.105 0.000 1.115 226 I CA 1.283 62.677 61.300 0.156 0.000 1.392 226 I CB -0.329 37.770 38.000 0.166 0.000 1.065 226 I HN 0.302 nan 8.210 nan 0.000 0.418 227 Q N 1.668 121.530 119.800 0.105 0.000 2.124 227 Q HA -0.189 4.170 4.340 0.032 0.000 0.202 227 Q C 1.973 177.996 176.000 0.040 0.000 0.977 227 Q CA 1.855 57.705 55.803 0.078 0.000 0.850 227 Q CB -0.421 28.375 28.738 0.097 0.000 0.901 227 Q HN 0.530 nan 8.270 nan 0.000 0.429 228 I N -0.398 120.188 120.570 0.026 0.000 2.163 228 I HA -0.379 3.811 4.170 0.032 0.000 0.243 228 I C 2.270 178.390 176.117 0.005 0.000 1.085 228 I CA 1.091 62.385 61.300 -0.010 0.000 1.347 228 I CB -0.415 37.571 38.000 -0.024 0.000 1.044 228 I HN 0.339 nan 8.210 nan 0.000 0.408 229 C N 0.552 119.869 119.300 0.030 0.000 2.413 229 C HA -0.188 4.291 4.460 0.032 0.000 0.276 229 C C 2.489 177.500 174.990 0.035 0.000 1.236 229 C CA 0.809 59.850 59.018 0.037 0.000 1.735 229 C CB -1.053 26.717 27.740 0.049 0.000 2.031 229 C HN 0.529 nan 8.230 nan 0.000 0.474 230 D N 0.465 120.888 120.400 0.039 0.000 2.123 230 D HA -0.150 4.509 4.640 0.032 0.000 0.196 230 D C 2.150 178.464 176.300 0.023 0.000 0.992 230 D CA 1.233 55.253 54.000 0.034 0.000 0.833 230 D CB -0.482 40.342 40.800 0.040 0.000 0.954 230 D HN 0.557 nan 8.370 nan 0.000 0.455 231 K N 0.126 120.534 120.400 0.014 0.000 2.097 231 K HA -0.064 4.275 4.320 0.032 0.000 0.205 231 K C 2.174 178.775 176.600 0.001 0.000 1.050 231 K CA 0.786 57.073 56.287 -0.000 0.000 0.938 231 K CB -0.016 32.472 32.500 -0.020 0.000 0.718 231 K HN 0.059 nan 8.250 nan 0.000 0.442 232 M N -0.253 119.351 119.600 0.006 0.000 2.229 232 M HA -0.058 4.442 4.480 0.032 0.000 0.264 232 M C 2.173 178.489 176.300 0.027 0.000 1.063 232 M CA 1.575 56.887 55.300 0.021 0.000 1.114 232 M CB -0.206 32.417 32.600 0.038 0.000 1.387 232 M HN 0.357 nan 8.290 nan 0.000 0.420 233 G N -0.049 108.767 108.800 0.026 0.000 2.408 233 G HA2 -0.076 3.904 3.960 0.032 0.000 0.217 233 G HA3 -0.076 3.904 3.960 0.032 0.000 0.217 233 G C 1.629 176.542 174.900 0.021 0.000 1.150 233 G CA 0.834 45.950 45.100 0.026 0.000 0.776 233 G HN 0.522 nan 8.290 nan 0.000 0.542 234 A N 0.475 123.305 122.820 0.017 0.000 1.969 234 A HA 0.193 4.532 4.320 0.032 0.000 0.218 234 A C 2.207 179.798 177.584 0.012 0.000 1.169 234 A CA 0.812 52.857 52.037 0.013 0.000 0.635 234 A CB -0.273 18.734 19.000 0.011 0.000 0.810 234 A HN 0.343 nan 8.150 nan 0.000 0.445 235 L N -2.233 118.997 121.223 0.012 0.000 2.599 235 L HA 0.100 4.460 4.340 0.032 0.000 0.230 235 L C 0.716 177.598 176.870 0.018 0.000 1.141 235 L CA -0.103 54.745 54.840 0.013 0.000 0.877 235 L CB 0.007 42.073 42.059 0.012 0.000 1.009 235 L HN 0.254 nan 8.230 nan 0.000 0.447 236 R N 0.001 120.512 120.500 0.020 0.000 3.656 236 R HA -0.175 4.184 4.340 0.032 0.000 0.297 236 R C 0.344 176.659 176.300 0.025 0.000 1.166 236 R CA 1.049 57.162 56.100 0.020 0.000 0.799 236 R CB -2.418 27.892 30.300 0.016 0.000 1.285 236 R HN 0.631 nan 8.270 nan 0.000 0.477 237 I N -3.669 116.922 120.570 0.033 0.000 3.654 237 I HA 0.271 4.460 4.170 0.032 0.000 0.337 237 I C 1.342 177.488 176.117 0.049 0.000 1.568 237 I CA 0.192 61.517 61.300 0.042 0.000 1.115 237 I CB 0.924 38.961 38.000 0.062 0.000 1.300 237 I HN 0.095 nan 8.210 nan 0.000 0.471 238 S N 0.618 116.343 115.700 0.042 0.000 2.474 238 S HA -0.212 4.277 4.470 0.032 0.000 0.235 238 S C 1.534 176.162 174.600 0.046 0.000 0.997 238 S CA 1.183 59.410 58.200 0.046 0.000 0.949 238 S CB -0.599 62.625 63.200 0.040 0.000 0.766 238 S HN 0.742 nan 8.310 nan 0.000 0.517 239 D N 1.165 121.586 120.400 0.036 0.000 2.350 239 D HA -0.127 4.532 4.640 0.032 0.000 0.216 239 D C 1.343 177.663 176.300 0.033 0.000 0.968 239 D CA 0.394 54.413 54.000 0.032 0.000 0.894 239 D CB -0.279 40.532 40.800 0.019 0.000 0.909 239 D HN 0.292 nan 8.370 nan 0.000 0.520 240 R N 0.385 120.909 120.500 0.040 0.000 2.310 240 R HA 0.293 4.652 4.340 0.032 0.000 0.202 240 R C 0.501 176.851 176.300 0.083 0.000 0.933 240 R CA -0.269 55.855 56.100 0.040 0.000 1.054 240 R CB -0.191 30.129 30.300 0.033 0.000 0.985 240 R HN 0.330 nan 8.270 nan 0.000 0.489 241 I N 1.190 121.813 120.570 0.089 0.000 2.312 241 I HA 0.045 4.234 4.170 0.032 0.000 0.291 241 I C 1.620 177.808 176.117 0.119 0.000 1.031 241 I CA 0.013 61.380 61.300 0.111 0.000 1.293 241 I CB 1.354 39.408 38.000 0.090 0.000 1.403 241 I HN 0.089 nan 8.210 nan 0.000 0.484 242 E N 6.686 126.984 120.200 0.163 0.000 2.127 242 E HA 0.114 4.483 4.350 0.032 0.000 0.191 242 E C 0.652 177.368 176.600 0.193 0.000 0.964 242 E CA 0.221 56.722 56.400 0.169 0.000 0.832 242 E CB 0.692 30.507 29.700 0.192 0.000 0.790 242 E HN 0.560 nan 8.360 nan 0.000 0.465 243 R N -0.894 119.766 120.500 0.266 0.000 2.566 243 R HA 0.443 4.803 4.340 0.032 0.000 0.271 243 R C -0.859 175.625 176.300 0.306 0.000 1.071 243 R CA 0.335 56.591 56.100 0.260 0.000 0.915 243 R CB 1.697 32.135 30.300 0.229 0.000 1.228 243 R HN 0.283 nan 8.270 nan 0.000 0.449 244 G N 3.234 112.131 108.800 0.161 0.000 2.610 244 G HA2 -0.141 3.838 3.960 0.032 0.000 0.304 244 G HA3 -0.141 3.838 3.960 0.032 0.000 0.304 244 G C -2.729 172.120 174.900 -0.085 0.000 1.309 244 G CA -0.596 44.454 45.100 -0.084 0.000 0.906 244 G HN 0.562 nan 8.290 nan 0.000 0.521 245 P HA 0.567 nan 4.420 nan 0.000 0.274 245 P C 0.441 177.310 177.300 -0.717 0.000 1.231 245 P CA 0.890 63.653 63.100 -0.562 0.000 0.790 245 P CB 1.420 32.885 31.700 -0.392 0.000 0.951 246 G N 0.730 108.567 108.800 -1.605 0.000 2.663 246 G HA2 0.539 4.518 3.960 0.032 0.000 0.299 246 G HA3 0.539 4.518 3.960 0.032 0.000 0.299 246 G C -1.621 172.189 174.900 -1.816 0.000 1.372 246 G CA -0.809 43.340 45.100 -1.584 0.000 0.781 246 G HN 0.603 nan 8.290 nan 0.000 0.491 247 R N 0.145 119.695 120.500 -1.583 0.000 2.343 247 R HA 0.495 4.854 4.340 0.032 0.000 0.320 247 R C -0.643 175.470 176.300 -0.311 0.000 0.956 247 R CA -0.635 54.981 56.100 -0.807 0.000 0.836 247 R CB 0.165 30.002 30.300 -0.773 0.000 1.151 247 R HN 0.541 nan 8.270 nan 0.000 0.450 248 H N 2.378 121.435 119.070 -0.023 0.000 2.652 248 H HA 0.169 4.746 4.556 0.034 0.000 0.349 248 H C 0.940 176.156 175.328 -0.187 0.000 1.099 248 H CA 0.857 56.850 56.048 -0.093 0.000 1.417 248 H CB 1.780 31.461 29.762 -0.134 0.000 1.457 248 H HN 0.902 nan 8.280 nan 0.000 0.568 249 G N 2.660 111.397 108.800 -0.105 0.000 2.499 249 G HA2 -0.096 3.883 3.960 0.032 0.000 0.213 249 G HA3 -0.096 3.883 3.960 0.032 0.000 0.213 249 G C 0.271 174.876 174.900 -0.491 0.000 1.230 249 G CA -0.002 44.957 45.100 -0.236 0.000 0.813 249 G HN 0.451 nan 8.290 nan 0.000 0.542 250 V N 1.972 121.300 119.914 -0.978 0.000 2.557 250 V HA 0.258 4.397 4.120 0.032 0.000 0.301 250 V C 1.494 177.263 176.094 -0.540 0.000 1.026 250 V CA 1.524 63.289 62.300 -0.893 0.000 1.137 250 V CB 0.586 31.532 31.823 -1.461 0.000 0.917 250 V HN 1.345 nan 8.190 nan 0.000 0.484 251 S N 3.266 118.805 115.700 -0.268 0.000 1.961 251 S HA -0.333 4.156 4.470 0.032 0.000 0.239 251 S C 1.033 175.682 174.600 0.082 0.000 1.051 251 S CA 1.481 59.628 58.200 -0.087 0.000 1.476 251 S CB -1.705 61.408 63.200 -0.144 0.000 1.861 251 S HN 1.947 nan 8.310 nan 0.000 0.559 252 N N 0.932 119.633 118.700 0.002 0.000 2.828 252 N HA -0.156 4.604 4.740 0.032 0.000 0.248 252 N C -0.030 175.452 175.510 -0.046 0.000 1.044 252 N CA 2.117 55.139 53.050 -0.048 0.000 0.851 252 N CB -1.680 36.810 38.487 0.006 0.000 1.136 252 N HN 1.901 nan 8.380 nan 0.000 0.572 253 A N -0.123 122.665 122.820 -0.053 0.000 2.322 253 A HA 0.520 4.859 4.320 0.032 0.000 0.269 253 A C -0.027 177.502 177.584 -0.093 0.000 1.094 253 A CA -0.350 51.553 52.037 -0.222 0.000 0.807 253 A CB 0.156 18.614 19.000 -0.904 0.000 1.047 253 A HN 0.337 nan 8.150 nan 0.000 0.487 254 F N 2.749 122.551 119.950 -0.246 0.000 2.427 254 F HA 0.539 5.120 4.527 0.089 0.000 0.352 254 F C -0.274 175.392 175.800 -0.224 0.000 1.100 254 F CA -0.163 57.685 58.000 -0.253 0.000 1.191 254 F CB 0.467 39.374 39.000 -0.154 0.000 1.128 254 F HN 0.601 nan 8.300 nan 0.000 0.533 255 Y N 4.910 124.665 120.300 -0.908 0.000 2.638 255 Y HA 0.809 5.382 4.550 0.039 0.000 0.339 255 Y C -2.339 173.175 175.900 -0.642 0.000 1.084 255 Y CA -2.111 55.604 58.100 -0.642 0.000 1.068 255 Y CB 1.258 39.316 38.460 -0.671 0.000 1.294 255 Y HN 0.681 nan 8.280 nan 0.000 0.480 256 L N 2.116 123.194 121.223 -0.242 0.000 2.526 256 L HA 0.577 4.937 4.340 0.032 0.000 0.263 256 L C -2.486 174.284 176.870 -0.167 0.000 0.943 256 L CA -0.833 53.909 54.840 -0.163 0.000 0.859 256 L CB 1.880 43.863 42.059 -0.127 0.000 1.313 256 L HN 0.704 nan 8.230 nan 0.000 0.406 257 Y N 5.641 126.068 120.300 0.212 0.000 2.341 257 Y HA 0.745 5.317 4.550 0.037 0.000 0.338 257 Y C 0.219 176.217 175.900 0.163 0.000 0.965 257 Y CA -0.611 57.612 58.100 0.206 0.000 1.108 257 Y CB 1.615 40.248 38.460 0.288 0.000 1.180 257 Y HN 0.589 nan 8.280 nan 0.000 0.458 258 I N 0.819 121.566 120.570 0.295 0.000 3.002 258 I HA 0.709 4.899 4.170 0.032 0.000 0.310 258 I C -1.560 174.673 176.117 0.195 0.000 1.087 258 I CA -1.350 60.089 61.300 0.231 0.000 1.017 258 I CB 2.549 40.691 38.000 0.236 0.000 1.226 258 I HN 0.378 nan 8.210 nan 0.000 0.443 259 L N 2.871 124.149 121.223 0.091 0.000 2.322 259 L HA 0.429 4.789 4.340 0.032 0.000 0.281 259 L C -0.463 176.191 176.870 -0.360 0.000 1.014 259 L CA -0.791 54.019 54.840 -0.051 0.000 0.815 259 L CB 1.592 43.612 42.059 -0.065 0.000 1.247 259 L HN 0.712 nan 8.230 nan 0.000 0.421 260 D N 3.237 123.364 120.400 -0.454 0.000 2.411 260 D HA 0.176 4.836 4.640 0.032 0.000 0.251 260 D C -2.061 173.868 176.300 -0.619 0.000 1.201 260 D CA -1.952 51.453 54.000 -0.992 0.000 0.996 260 D CB 0.565 41.077 40.800 -0.481 0.000 1.101 260 D HN 0.142 nan 8.370 nan 0.000 0.504 261 P HA -0.085 nan 4.420 nan 0.000 0.218 261 P C 0.290 177.462 177.300 -0.214 0.000 1.146 261 P CA 1.173 64.096 63.100 -0.295 0.000 0.813 261 P CB 0.149 31.737 31.700 -0.187 0.000 0.778 262 D N -2.328 117.939 120.400 -0.223 0.000 2.340 262 D HA 0.139 4.799 4.640 0.032 0.000 0.217 262 D C 1.446 177.527 176.300 -0.365 0.000 1.081 262 D CA 0.695 54.527 54.000 -0.280 0.000 0.842 262 D CB 0.172 40.768 40.800 -0.341 0.000 0.934 262 D HN 0.135 nan 8.370 nan 0.000 0.511 263 G N 1.260 109.884 108.800 -0.293 0.000 2.175 263 G HA2 -0.220 3.759 3.960 0.032 0.000 0.244 263 G HA3 -0.220 3.759 3.960 0.032 0.000 0.244 263 G C 0.283 175.064 174.900 -0.199 0.000 0.982 263 G CA -0.344 44.617 45.100 -0.233 0.000 0.641 263 G HN 0.371 nan 8.290 nan 0.000 0.527 264 H N 0.497 119.526 119.070 -0.068 0.000 2.848 264 H HA 0.323 4.899 4.556 0.032 0.000 0.341 264 H C 0.957 176.285 175.328 0.001 0.000 1.060 264 H CA 0.232 56.264 56.048 -0.026 0.000 1.444 264 H CB 0.769 30.548 29.762 0.028 0.000 1.446 264 H HN 0.428 nan 8.280 nan 0.000 0.583 265 R N 3.493 124.075 120.500 0.136 0.000 2.297 265 R HA 0.256 4.616 4.340 0.032 0.000 0.308 265 R C -0.755 175.705 176.300 0.266 0.000 1.029 265 R CA -0.570 55.613 56.100 0.139 0.000 0.929 265 R CB 0.294 30.585 30.300 -0.014 0.000 1.046 265 R HN 0.420 nan 8.270 nan 0.000 0.461 266 I N 3.495 124.248 120.570 0.305 0.000 2.433 266 I HA 0.282 4.471 4.170 0.032 0.000 0.292 266 I C -0.085 176.212 176.117 0.299 0.000 1.001 266 I CA -0.566 60.939 61.300 0.341 0.000 1.119 266 I CB 1.619 39.834 38.000 0.358 0.000 1.289 266 I HN 0.736 nan 8.210 nan 0.000 0.438 267 E N 6.027 126.369 120.200 0.236 0.000 2.191 267 E HA 0.545 4.915 4.350 0.032 0.000 0.274 267 E C -1.384 175.264 176.600 0.080 0.000 0.948 267 E CA -0.659 55.744 56.400 0.005 0.000 0.802 267 E CB 1.755 31.371 29.700 -0.139 0.000 1.137 267 E HN 0.317 nan 8.360 nan 0.000 0.397 268 I N 4.204 124.799 120.570 0.041 0.000 2.433 268 I HA 0.331 4.520 4.170 0.032 0.000 0.292 268 I C -0.883 175.336 176.117 0.170 0.000 1.001 268 I CA -0.681 60.692 61.300 0.122 0.000 1.119 268 I CB 0.876 38.917 38.000 0.069 0.000 1.289 268 I HN 0.600 nan 8.210 nan 0.000 0.438 269 Y N 4.340 124.681 120.300 0.069 0.000 2.524 269 Y HA 0.655 5.228 4.550 0.039 0.000 0.347 269 Y C -0.688 175.299 175.900 0.146 0.000 1.005 269 Y CA -0.383 57.791 58.100 0.124 0.000 1.025 269 Y CB 2.211 40.778 38.460 0.178 0.000 1.275 269 Y HN 0.625 nan 8.280 nan 0.000 0.460 270 T N 4.490 119.066 114.554 0.036 0.000 2.942 270 T HA 0.324 4.693 4.350 0.032 0.000 0.327 270 T C -1.649 173.016 174.700 -0.059 0.000 1.360 270 T CA -0.296 61.851 62.100 0.078 0.000 1.055 270 T CB 1.188 70.137 68.868 0.136 0.000 1.261 270 T HN 0.822 nan 8.240 nan 0.000 0.485 271 Q N 1.694 121.508 119.800 0.023 0.000 2.451 271 Q HA -0.134 4.225 4.340 0.032 0.000 0.292 271 Q C -0.450 175.557 176.000 0.012 0.000 1.390 271 Q CA 0.981 56.803 55.803 0.031 0.000 0.753 271 Q CB -1.155 27.605 28.738 0.037 0.000 1.128 271 Q HN 0.866 nan 8.270 nan 0.000 0.402 272 D N -0.227 120.190 120.400 0.029 0.000 2.430 272 D HA 0.392 5.051 4.640 0.032 0.000 0.285 272 D C 0.374 176.740 176.300 0.110 0.000 1.210 272 D CA 0.095 54.120 54.000 0.043 0.000 1.080 272 D CB 0.209 41.024 40.800 0.025 0.000 1.134 272 D HN 0.263 nan 8.370 nan 0.000 0.562 273 Y N -3.801 116.548 120.300 0.083 0.000 2.662 273 Y HA 0.512 5.080 4.550 0.028 0.000 0.335 273 Y C -0.840 175.131 175.900 0.119 0.000 1.066 273 Y CA -2.032 56.124 58.100 0.093 0.000 1.116 273 Y CB 0.330 38.825 38.460 0.059 0.000 1.308 273 Y HN 0.379 nan 8.280 nan 0.000 0.502 274 Y N 1.683 122.104 120.300 0.201 0.000 2.402 274 Y HA 0.364 4.932 4.550 0.031 0.000 0.333 274 Y C 0.801 176.774 175.900 0.122 0.000 1.076 274 Y CA 0.604 58.764 58.100 0.100 0.000 1.299 274 Y CB 1.214 39.734 38.460 0.101 0.000 1.197 274 Y HN 0.836 nan 8.280 nan 0.000 0.517 275 T N 0.369 114.563 114.554 -0.601 0.000 3.091 275 T HA 0.198 4.567 4.350 0.032 0.000 0.277 275 T C 1.525 175.846 174.700 -0.631 0.000 0.996 275 T CA 0.180 61.966 62.100 -0.523 0.000 0.897 275 T CB -0.008 68.463 68.868 -0.662 0.000 1.109 275 T HN 0.750 nan 8.240 nan 0.000 0.534 276 G N 1.200 109.235 108.800 -1.275 0.000 2.498 276 G HA2 -0.008 3.971 3.960 0.032 0.000 0.219 276 G HA3 -0.008 3.971 3.960 0.032 0.000 0.219 276 G C 0.182 174.943 174.900 -0.232 0.000 1.119 276 G CA 0.087 44.807 45.100 -0.633 0.000 0.766 276 G HN 0.449 nan 8.290 nan 0.000 0.552 277 D N 0.038 120.331 120.400 -0.177 0.000 2.341 277 D HA 0.221 4.881 4.640 0.032 0.000 0.245 277 D C -0.794 175.524 176.300 0.030 0.000 1.106 277 D CA -1.961 52.070 54.000 0.052 0.000 0.905 277 D CB 1.662 42.546 40.800 0.140 0.000 1.202 277 D HN -0.008 nan 8.370 nan 0.000 0.426 278 P HA -0.127 nan 4.420 nan 0.000 0.221 278 P C 0.067 177.387 177.300 0.033 0.000 1.145 278 P CA 1.103 64.222 63.100 0.032 0.000 0.795 278 P CB 0.290 32.008 31.700 0.029 0.000 0.775 279 D N -1.937 118.487 120.400 0.041 0.000 2.593 279 D HA 0.035 4.694 4.640 0.032 0.000 0.241 279 D C 0.090 176.418 176.300 0.047 0.000 1.257 279 D CA -1.031 52.993 54.000 0.039 0.000 0.828 279 D CB -1.597 39.224 40.800 0.034 0.000 1.049 279 D HN -0.060 nan 8.370 nan 0.000 0.490 280 N N 2.380 121.111 118.700 0.052 0.000 2.301 280 N HA -0.003 4.757 4.740 0.032 0.000 0.267 280 N C -2.284 173.265 175.510 0.066 0.000 1.304 280 N CA -0.477 52.606 53.050 0.056 0.000 0.851 280 N CB 0.405 38.921 38.487 0.048 0.000 1.070 280 N HN -0.004 nan 8.380 nan 0.000 0.483 281 P HA 0.083 nan 4.420 nan 0.000 0.271 281 P C -0.719 176.616 177.300 0.058 0.000 1.226 281 P CA -0.122 63.001 63.100 0.039 0.000 0.765 281 P CB 0.633 32.337 31.700 0.008 0.000 0.835 282 T N 4.246 118.840 114.554 0.066 0.000 2.901 282 T HA 0.267 4.636 4.350 0.032 0.000 0.301 282 T C 0.646 175.378 174.700 0.052 0.000 1.012 282 T CA 0.066 62.220 62.100 0.090 0.000 1.135 282 T CB 0.034 68.961 68.868 0.099 0.000 0.936 282 T HN 0.217 nan 8.240 nan 0.000 0.539 283 I N 3.003 123.613 120.570 0.068 0.000 2.321 283 I HA 0.229 4.418 4.170 0.032 0.000 0.291 283 I C 0.509 176.640 176.117 0.024 0.000 0.998 283 I CA -0.474 60.811 61.300 -0.025 0.000 1.227 283 I CB 1.308 39.283 38.000 -0.043 0.000 1.368 283 I HN 0.492 nan 8.210 nan 0.000 0.466 284 T N 5.224 119.745 114.554 -0.055 0.000 2.771 284 T HA 0.376 4.745 4.350 0.032 0.000 0.281 284 T C -0.935 173.746 174.700 -0.031 0.000 0.982 284 T CA -0.323 61.810 62.100 0.056 0.000 0.978 284 T CB 0.502 69.408 68.868 0.064 0.000 0.930 284 T HN 0.285 nan 8.240 nan 0.000 0.447 285 W N 1.775 123.099 121.300 0.040 0.000 2.551 285 W HA 0.476 5.154 4.660 0.030 0.000 0.330 285 W C 0.200 176.742 176.519 0.037 0.000 1.063 285 W CA -0.888 56.477 57.345 0.033 0.000 1.222 285 W CB 0.660 30.127 29.460 0.013 0.000 1.349 285 W HN 0.548 nan 8.180 nan 0.000 0.536 286 D N 0.436 120.990 120.400 0.257 0.000 2.264 286 D HA 0.144 4.804 4.640 0.032 0.000 0.249 286 D C 1.206 177.553 176.300 0.080 0.000 1.070 286 D CA -0.294 53.794 54.000 0.148 0.000 0.912 286 D CB 1.784 42.668 40.800 0.141 0.000 1.193 286 D HN 0.238 nan 8.370 nan 0.000 0.427 287 V N 1.483 121.330 119.914 -0.112 0.000 2.568 287 V HA -0.198 3.941 4.120 0.032 0.000 0.253 287 V C 1.109 177.001 176.094 -0.337 0.000 1.072 287 V CA 1.538 63.635 62.300 -0.339 0.000 1.084 287 V CB -1.212 30.157 31.823 -0.757 0.000 0.676 287 V HN 0.599 nan 8.190 nan 0.000 0.469 288 H N -0.355 118.703 119.070 -0.020 0.000 2.526 288 H HA 0.320 4.896 4.556 0.032 0.000 0.274 288 H C 0.479 175.833 175.328 0.043 0.000 0.999 288 H CA 0.223 56.273 56.048 0.003 0.000 1.157 288 H CB -0.059 29.703 29.762 -0.000 0.000 1.407 288 H HN 0.411 nan 8.280 nan 0.000 0.568 289 D N 1.466 121.959 120.400 0.156 0.000 2.336 289 D HA -0.055 4.604 4.640 0.032 0.000 0.249 289 D C 0.747 177.132 176.300 0.140 0.000 1.213 289 D CA -0.205 53.906 54.000 0.184 0.000 0.870 289 D CB 0.475 41.455 40.800 0.301 0.000 1.076 289 D HN 0.401 nan 8.370 nan 0.000 0.483 290 N N 2.991 121.756 118.700 0.107 0.000 2.550 290 N HA -0.151 4.608 4.740 0.032 0.000 0.186 290 N C 0.665 176.215 175.510 0.067 0.000 1.110 290 N CA 0.521 53.614 53.050 0.071 0.000 0.912 290 N CB 0.036 38.556 38.487 0.055 0.000 0.968 290 N HN 0.554 nan 8.380 nan 0.000 0.448 291 Q N 0.205 120.073 119.800 0.113 0.000 2.247 291 Q HA 0.153 4.512 4.340 0.032 0.000 0.204 291 Q C 1.649 177.711 176.000 0.102 0.000 0.872 291 Q CA -0.282 55.605 55.803 0.140 0.000 0.951 291 Q CB 0.398 29.211 28.738 0.126 0.000 1.099 291 Q HN 0.539 nan 8.270 nan 0.000 0.501 292 R N -0.097 120.378 120.500 -0.042 0.000 2.148 292 R HA 0.010 4.370 4.340 0.032 0.000 0.223 292 R C 1.594 177.589 176.300 -0.508 0.000 1.088 292 R CA 0.639 56.412 56.100 -0.546 0.000 0.985 292 R CB 0.100 30.202 30.300 -0.331 0.000 0.880 292 R HN 0.030 nan 8.270 nan 0.000 0.451 293 R N 0.390 120.761 120.500 -0.215 0.000 2.056 293 R HA 0.105 4.465 4.340 0.032 0.000 0.215 293 R C 0.195 176.442 176.300 -0.089 0.000 1.205 293 R CA 0.552 56.545 56.100 -0.178 0.000 1.020 293 R CB -0.127 30.085 30.300 -0.148 0.000 0.911 293 R HN 0.224 nan 8.270 nan 0.000 0.451 294 D N 0.207 120.585 120.400 -0.037 0.000 2.414 294 D HA -0.010 4.650 4.640 0.032 0.000 0.232 294 D C 0.455 176.814 176.300 0.099 0.000 1.070 294 D CA -0.359 53.653 54.000 0.020 0.000 0.839 294 D CB 0.877 41.694 40.800 0.029 0.000 1.079 294 D HN 0.225 nan 8.370 nan 0.000 0.521 295 W N 4.422 125.633 121.300 -0.149 0.000 2.364 295 W HA -0.158 4.520 4.660 0.030 0.000 0.281 295 W C 0.268 176.891 176.519 0.172 0.000 1.219 295 W CA 0.395 57.725 57.345 -0.026 0.000 1.220 295 W CB 0.126 29.539 29.460 -0.078 0.000 1.127 295 W HN 0.595 nan 8.180 nan 0.000 0.556 296 W N 0.438 121.824 121.300 0.144 0.000 3.388 296 W HA 0.320 4.991 4.660 0.017 0.000 0.324 296 W C 1.705 178.215 176.519 -0.015 0.000 1.250 296 W CA 0.142 57.496 57.345 0.016 0.000 1.809 296 W CB -1.504 27.997 29.460 0.068 0.000 1.083 296 W HN 0.174 nan 8.180 nan 0.000 0.685 297 G N 1.530 110.425 108.800 0.159 0.000 2.179 297 G HA2 -0.312 3.667 3.960 0.032 0.000 0.257 297 G HA3 -0.312 3.667 3.960 0.032 0.000 0.257 297 G C 0.408 175.371 174.900 0.106 0.000 1.010 297 G CA -0.033 45.123 45.100 0.094 0.000 0.736 297 G HN 0.199 nan 8.290 nan 0.000 0.513 298 N N 1.326 120.108 118.700 0.136 0.000 2.482 298 N HA 0.349 5.109 4.740 0.032 0.000 0.260 298 N C -1.790 173.765 175.510 0.074 0.000 1.236 298 N CA -0.617 52.502 53.050 0.116 0.000 0.938 298 N CB 0.718 39.288 38.487 0.139 0.000 1.128 298 N HN 0.259 nan 8.380 nan 0.000 0.448 299 P HA 0.080 nan 4.420 nan 0.000 0.271 299 P C -0.179 177.151 177.300 0.050 0.000 1.216 299 P CA -0.151 62.987 63.100 0.063 0.000 0.771 299 P CB 0.721 32.460 31.700 0.065 0.000 0.864 300 V N 3.422 123.371 119.914 0.059 0.000 3.264 300 V HA 0.147 4.286 4.120 0.032 0.000 0.304 300 V C 0.717 176.866 176.094 0.092 0.000 1.086 300 V CA -0.541 61.767 62.300 0.014 0.000 1.090 300 V CB 1.208 33.066 31.823 0.059 0.000 1.112 300 V HN 0.311 nan 8.190 nan 0.000 0.472 301 V N 2.816 122.778 119.914 0.081 0.000 2.394 301 V HA 0.238 4.377 4.120 0.032 0.000 0.282 301 V C -1.613 174.622 176.094 0.234 0.000 1.031 301 V CA -1.293 61.093 62.300 0.143 0.000 0.881 301 V CB 1.155 33.058 31.823 0.134 0.000 0.982 301 V HN 0.724 nan 8.190 nan 0.000 0.451 302 P HA -0.195 nan 4.420 nan 0.000 0.216 302 P C 1.906 179.361 177.300 0.257 0.000 1.150 302 P CA 1.855 65.119 63.100 0.274 0.000 0.843 302 P CB 0.148 31.950 31.700 0.169 0.000 0.787 303 S N -2.418 113.388 115.700 0.177 0.000 2.419 303 S HA -0.216 4.274 4.470 0.032 0.000 0.235 303 S C 1.914 176.584 174.600 0.117 0.000 1.019 303 S CA 0.698 58.971 58.200 0.121 0.000 0.982 303 S CB -1.747 61.500 63.200 0.078 0.000 0.789 303 S HN 0.267 nan 8.310 nan 0.000 0.490 304 W N 1.020 122.294 121.300 -0.043 0.000 2.425 304 W HA 0.035 4.714 4.660 0.033 0.000 0.277 304 W C 1.415 177.882 176.519 -0.086 0.000 1.231 304 W CA 0.970 58.226 57.345 -0.148 0.000 1.248 304 W CB -0.142 29.125 29.460 -0.322 0.000 1.117 304 W HN 0.338 nan 8.180 nan 0.000 0.568 305 Y N -1.177 119.314 120.300 0.318 0.000 2.476 305 Y HA -0.025 4.546 4.550 0.033 0.000 0.283 305 Y C 2.808 178.763 175.900 0.093 0.000 1.109 305 Y CA 1.732 59.962 58.100 0.216 0.000 1.246 305 Y CB -0.826 37.766 38.460 0.220 0.000 1.068 305 Y HN -0.042 nan 8.280 nan 0.000 0.552 306 T N -2.961 111.721 114.554 0.213 0.000 3.031 306 T HA 0.061 4.431 4.350 0.032 0.000 0.254 306 T C 0.518 175.236 174.700 0.030 0.000 1.060 306 T CA 0.223 62.390 62.100 0.111 0.000 1.135 306 T CB -0.036 68.892 68.868 0.099 0.000 0.896 306 T HN -0.103 nan 8.240 nan 0.000 0.472 307 E N 1.816 122.002 120.200 -0.024 0.000 2.249 307 E HA 0.731 5.100 4.350 0.032 0.000 0.280 307 E C -0.565 175.930 176.600 -0.175 0.000 1.016 307 E CA -0.426 55.925 56.400 -0.082 0.000 0.830 307 E CB 1.689 31.338 29.700 -0.084 0.000 1.081 307 E HN 0.600 nan 8.360 nan 0.000 0.395 308 A N 1.793 124.538 122.820 -0.125 0.000 2.601 308 A HA 0.523 4.863 4.320 0.032 0.000 0.291 308 A C -0.761 176.800 177.584 -0.039 0.000 1.075 308 A CA -0.731 51.229 52.037 -0.129 0.000 0.671 308 A CB 1.271 20.229 19.000 -0.069 0.000 1.277 308 A HN 0.411 nan 8.150 nan 0.000 0.417 309 S N 0.510 116.221 115.700 0.019 0.000 2.586 309 S HA 0.561 5.051 4.470 0.032 0.000 0.274 309 S C 0.221 174.863 174.600 0.070 0.000 1.281 309 S CA -0.487 57.761 58.200 0.079 0.000 1.035 309 S CB 0.479 63.812 63.200 0.222 0.000 0.962 309 S HN 0.520 nan 8.310 nan 0.000 0.512 310 L N 2.516 123.768 121.223 0.048 0.000 2.467 310 L HA 0.358 4.717 4.340 0.032 0.000 0.270 310 L C 0.212 177.106 176.870 0.040 0.000 1.205 310 L CA -0.491 54.362 54.840 0.023 0.000 0.828 310 L CB 0.195 42.255 42.059 0.001 0.000 1.101 310 L HN 0.460 nan 8.230 nan 0.000 0.479 311 V N 0.572 120.495 119.914 0.015 0.000 2.815 311 V HA 0.587 4.727 4.120 0.032 0.000 0.314 311 V C -0.349 175.735 176.094 -0.017 0.000 1.064 311 V CA -0.984 61.340 62.300 0.038 0.000 0.952 311 V CB 1.913 33.809 31.823 0.122 0.000 1.020 311 V HN 0.545 nan 8.190 nan 0.000 0.439 312 L N 2.537 123.754 121.223 -0.010 0.000 2.360 312 L HA 0.581 4.941 4.340 0.032 0.000 0.271 312 L C 0.091 176.940 176.870 -0.036 0.000 1.057 312 L CA -0.729 54.095 54.840 -0.027 0.000 0.803 312 L CB 1.483 43.528 42.059 -0.024 0.000 1.207 312 L HN 0.974 nan 8.230 nan 0.000 0.445 313 D N 0.940 121.315 120.400 -0.042 0.000 2.478 313 D HA 0.106 4.765 4.640 0.032 0.000 0.274 313 D C 0.737 177.020 176.300 -0.028 0.000 1.234 313 D CA -0.566 53.408 54.000 -0.044 0.000 1.069 313 D CB 0.631 41.404 40.800 -0.046 0.000 1.113 313 D HN 0.136 nan 8.370 nan 0.000 0.571 314 L N -0.356 120.854 121.223 -0.021 0.000 2.456 314 L HA 0.010 4.370 4.340 0.032 0.000 0.224 314 L C 1.071 177.956 176.870 0.025 0.000 1.148 314 L CA 1.296 56.135 54.840 -0.002 0.000 0.825 314 L CB -0.899 41.167 42.059 0.012 0.000 0.937 314 L HN 0.379 nan 8.230 nan 0.000 0.450 315 D N -0.981 119.427 120.400 0.013 0.000 2.349 315 D HA 0.197 4.857 4.640 0.032 0.000 0.214 315 D C 1.634 177.942 176.300 0.013 0.000 1.063 315 D CA 0.874 54.886 54.000 0.020 0.000 0.847 315 D CB 0.582 41.389 40.800 0.011 0.000 0.933 315 D HN 0.277 nan 8.370 nan 0.000 0.513 316 G N 1.153 109.955 108.800 0.004 0.000 2.157 316 G HA2 -0.233 3.747 3.960 0.032 0.000 0.248 316 G HA3 -0.233 3.747 3.960 0.032 0.000 0.248 316 G C 0.152 175.046 174.900 -0.010 0.000 0.979 316 G CA -0.409 44.691 45.100 -0.001 0.000 0.650 316 G HN 0.211 nan 8.290 nan 0.000 0.529 317 N N 1.111 119.802 118.700 -0.015 0.000 2.456 317 N HA 0.519 5.278 4.740 0.032 0.000 0.296 317 N C -2.891 172.602 175.510 -0.029 0.000 1.102 317 N CA -1.413 51.624 53.050 -0.020 0.000 0.924 317 N CB 1.785 40.260 38.487 -0.021 0.000 1.186 317 N HN -0.006 nan 8.380 nan 0.000 0.492 318 P HA 0.040 nan 4.420 nan 0.000 0.268 318 P C -0.256 177.011 177.300 -0.055 0.000 1.205 318 P CA -0.006 63.070 63.100 -0.039 0.000 0.771 318 P CB 0.569 32.249 31.700 -0.033 0.000 0.858 319 Q N 3.465 123.220 119.800 -0.076 0.000 2.314 319 Q HA 0.226 4.586 4.340 0.032 0.000 0.258 319 Q C -2.032 173.910 176.000 -0.097 0.000 0.954 319 Q CA -1.398 54.342 55.803 -0.104 0.000 0.890 319 Q CB -0.189 28.450 28.738 -0.165 0.000 1.210 319 Q HN 0.345 nan 8.270 nan 0.000 0.410 320 P HA 0.047 nan 4.420 nan 0.000 0.271 320 P C -0.784 176.461 177.300 -0.091 0.000 1.216 320 P CA -0.176 62.879 63.100 -0.076 0.000 0.776 320 P CB 0.606 32.266 31.700 -0.068 0.000 0.881 321 V N 4.988 124.858 119.914 -0.074 0.000 2.406 321 V HA 0.135 4.274 4.120 0.032 0.000 0.272 321 V C 0.443 176.499 176.094 -0.063 0.000 1.043 321 V CA -0.519 61.737 62.300 -0.074 0.000 0.915 321 V CB 0.511 32.302 31.823 -0.053 0.000 0.988 321 V HN 0.371 nan 8.190 nan 0.000 0.466 322 I N 6.303 126.829 120.570 -0.072 0.000 2.396 322 I HA 0.231 4.420 4.170 0.032 0.000 0.289 322 I C 0.501 176.592 176.117 -0.044 0.000 1.056 322 I CA 0.228 61.492 61.300 -0.061 0.000 1.365 322 I CB 0.801 38.758 38.000 -0.071 0.000 1.407 322 I HN 0.261 nan 8.210 nan 0.000 0.509 323 V N 0.000 119.893 119.914 -0.035 0.000 2.409 323 V HA 0.000 4.139 4.120 0.032 0.000 0.244 323 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 323 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556