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_B 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 0.000 175.794 175.800 -0.010 0.000 0.967 4 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 4 F CB 0.000 39.005 39.000 0.008 0.000 1.145 5 V N 3.116 123.137 119.914 0.180 0.000 2.637 5 V HA 0.225 3.739 4.120 -1.010 0.000 0.296 5 V C -1.871 174.291 176.094 0.114 0.000 1.046 5 V CA -1.100 61.257 62.300 0.094 0.000 1.066 5 V CB 0.550 32.422 31.823 0.082 0.000 0.968 5 V HN 0.451 nan 8.190 nan 0.000 0.483 6 P HA 0.135 nan 4.420 nan 0.000 0.269 6 P C -0.341 176.951 177.300 -0.012 0.000 1.209 6 P CA -0.033 63.075 63.100 0.013 0.000 0.776 6 P CB 0.206 31.890 31.700 -0.027 0.000 0.876 7 T N 4.030 118.570 114.554 -0.024 0.000 2.727 7 T HA 0.320 4.064 4.350 -1.010 0.000 0.298 7 T C -2.018 172.610 174.700 -0.120 0.000 0.942 7 T CA -1.035 61.039 62.100 -0.042 0.000 0.997 7 T CB -0.182 68.677 68.868 -0.015 0.000 0.917 7 T HN 0.304 nan 8.240 nan 0.000 0.487 8 P HA 0.086 nan 4.420 nan 0.000 0.270 8 P C 0.865 178.069 177.300 -0.161 0.000 1.227 8 P CA -0.333 62.576 63.100 -0.318 0.000 0.788 8 P CB 0.503 31.760 31.700 -0.737 0.000 0.926 9 S N -0.632 114.994 115.700 -0.123 0.000 2.470 9 S HA 0.029 3.892 4.470 -1.010 0.000 0.225 9 S C 0.782 175.359 174.600 -0.038 0.000 1.006 9 S CA 0.149 58.311 58.200 -0.063 0.000 0.934 9 S CB -0.887 62.283 63.200 -0.050 0.000 0.778 9 S HN 0.353 nan 8.310 nan 0.000 0.517 10 V N 0.596 120.482 119.914 -0.046 0.000 2.732 10 V HA 0.561 4.075 4.120 -1.010 0.000 0.297 10 V C -2.365 173.788 176.094 0.098 0.000 1.060 10 V CA -2.563 59.746 62.300 0.015 0.000 1.038 10 V CB 0.116 31.951 31.823 0.020 0.000 1.003 10 V HN 0.147 nan 8.190 nan 0.000 0.481 11 P HA 0.281 nan 4.420 nan 0.000 0.272 11 P C -0.166 177.187 177.300 0.088 0.000 1.223 11 P CA 0.020 63.165 63.100 0.074 0.000 0.784 11 P CB 0.764 32.468 31.700 0.007 0.000 0.923 12 A N 4.205 126.992 122.820 -0.054 0.000 2.445 12 A HA 0.414 4.128 4.320 -1.010 0.000 0.242 12 A C -1.849 175.517 177.584 -0.363 0.000 1.075 12 A CA -1.129 50.617 52.037 -0.484 0.000 0.777 12 A CB -1.227 17.480 19.000 -0.489 0.000 1.013 12 A HN 0.460 nan 8.150 nan 0.000 0.493 13 P HA 0.077 nan 4.420 nan 0.000 0.272 13 P C -0.872 176.282 177.300 -0.244 0.000 1.223 13 P CA -0.205 62.716 63.100 -0.298 0.000 0.784 13 P CB 0.555 32.025 31.700 -0.384 0.000 0.923 14 D N 2.312 122.618 120.400 -0.157 0.000 2.374 14 D HA 0.207 4.240 4.640 -1.010 0.000 0.240 14 D C -0.162 176.068 176.300 -0.117 0.000 1.229 14 D CA -0.229 53.688 54.000 -0.138 0.000 0.895 14 D CB -0.447 40.297 40.800 -0.093 0.000 1.046 14 D HN 0.201 nan 8.370 nan 0.000 0.498 15 I N 3.918 124.386 120.570 -0.171 0.000 2.371 15 I HA 0.025 3.589 4.170 -1.010 0.000 0.290 15 I C 1.574 177.595 176.117 -0.160 0.000 1.028 15 I CA -0.665 60.549 61.300 -0.144 0.000 1.345 15 I CB 1.943 39.794 38.000 -0.249 0.000 1.407 15 I HN 0.186 nan 8.210 nan 0.000 0.501 16 V N 6.034 125.898 119.914 -0.084 0.000 2.426 16 V HA 0.077 3.591 4.120 -1.010 0.000 0.242 16 V C 0.594 176.644 176.094 -0.074 0.000 1.036 16 V CA 1.116 63.374 62.300 -0.070 0.000 1.044 16 V CB -0.471 31.336 31.823 -0.026 0.000 0.688 16 V HN 0.956 nan 8.190 nan 0.000 0.462 17 R N -0.945 119.533 120.500 -0.036 0.000 2.774 17 R HA 0.381 4.115 4.340 -1.010 0.000 0.279 17 R C -0.824 175.508 176.300 0.053 0.000 1.022 17 R CA -0.412 55.680 56.100 -0.013 0.000 0.855 17 R CB 0.481 30.755 30.300 -0.045 0.000 1.279 17 R HN 0.202 nan 8.270 nan 0.000 0.485 18 C N -0.104 119.157 119.300 -0.065 0.000 2.644 18 C HA 0.819 4.673 4.460 -1.010 0.000 0.417 18 C C 1.246 176.072 174.990 -0.273 0.000 1.304 18 C CA 0.284 59.073 59.018 -0.383 0.000 2.035 18 C CB 0.372 27.464 27.740 -1.079 0.000 2.673 18 C HN 0.938 nan 8.230 nan 0.000 0.602 19 A N 2.172 124.903 122.820 -0.148 0.000 1.975 19 A HA 0.598 4.312 4.320 -1.010 0.000 0.197 19 A C 0.248 177.941 177.584 0.182 0.000 1.537 19 A CA 0.620 52.693 52.037 0.059 0.000 0.972 19 A CB 0.091 19.286 19.000 0.325 0.000 1.019 19 A HN 1.622 nan 8.150 nan 0.000 0.488 20 Y N -3.046 117.316 120.300 0.103 0.000 2.713 20 Y HA 0.740 4.683 4.550 -1.011 0.000 0.335 20 Y C -1.135 174.792 175.900 0.044 0.000 1.222 20 Y CA -1.476 56.683 58.100 0.098 0.000 1.061 20 Y CB 0.807 39.348 38.460 0.135 0.000 1.314 20 Y HN 0.173 nan 8.280 nan 0.000 0.453 21 M N 2.452 122.129 119.600 0.129 0.000 2.393 21 M HA 0.437 4.310 4.480 -1.010 0.000 0.299 21 M C -1.795 174.469 176.300 -0.059 0.000 1.103 21 M CA -0.513 54.632 55.300 -0.258 0.000 0.910 21 M CB 2.355 34.690 32.600 -0.442 0.000 1.659 21 M HN 0.936 nan 8.290 nan 0.000 0.445 22 E N 5.810 125.905 120.200 -0.175 0.000 2.113 22 E HA 0.526 4.270 4.350 -1.010 0.000 0.273 22 E C -1.488 174.956 176.600 -0.261 0.000 0.924 22 E CA -0.646 55.674 56.400 -0.133 0.000 0.764 22 E CB 1.040 30.711 29.700 -0.048 0.000 1.104 22 E HN 0.703 nan 8.360 nan 0.000 0.406 23 I N 1.332 121.733 120.570 -0.281 0.000 2.530 23 I HA 0.548 4.111 4.170 -1.010 0.000 0.297 23 I C -1.066 174.924 176.117 -0.212 0.000 1.011 23 I CA -1.102 60.005 61.300 -0.322 0.000 1.107 23 I CB 1.930 39.651 38.000 -0.465 0.000 1.285 23 I HN 0.137 nan 8.210 nan 0.000 0.436 24 V N 6.361 126.194 119.914 -0.135 0.000 2.407 24 V HA 0.502 4.016 4.120 -1.010 0.000 0.278 24 V C 0.299 176.427 176.094 0.055 0.000 1.037 24 V CA -0.455 61.816 62.300 -0.049 0.000 0.900 24 V CB 1.314 33.119 31.823 -0.029 0.000 0.983 24 V HN 0.676 nan 8.190 nan 0.000 0.459 25 V N 1.927 121.858 119.914 0.029 0.000 2.919 25 V HA 0.631 4.145 4.120 -1.010 0.000 0.316 25 V C 0.844 176.947 176.094 0.015 0.000 1.077 25 V CA 0.165 62.504 62.300 0.064 0.000 0.977 25 V CB 1.602 33.463 31.823 0.064 0.000 1.039 25 V HN 0.849 nan 8.190 nan 0.000 0.441 26 T N -2.446 112.109 114.554 0.002 0.000 3.054 26 T HA 0.127 3.870 4.350 -1.010 0.000 0.259 26 T C 0.393 175.086 174.700 -0.012 0.000 1.092 26 T CA 1.098 63.190 62.100 -0.014 0.000 1.121 26 T CB -0.102 68.749 68.868 -0.028 0.000 0.912 26 T HN 0.809 nan 8.240 nan 0.000 0.489 27 D N 0.248 120.644 120.400 -0.006 0.000 2.402 27 D HA 0.261 4.294 4.640 -1.010 0.000 0.252 27 D C 0.605 176.911 176.300 0.009 0.000 1.294 27 D CA -0.599 53.399 54.000 -0.003 0.000 0.948 27 D CB 1.574 42.370 40.800 -0.007 0.000 1.202 27 D HN 0.008 nan 8.370 nan 0.000 0.561 28 L N 4.170 125.395 121.223 0.002 0.000 2.042 28 L HA -0.063 3.671 4.340 -1.010 0.000 0.210 28 L C 2.180 179.063 176.870 0.021 0.000 1.076 28 L CA 2.369 57.212 54.840 0.004 0.000 0.749 28 L CB -0.340 41.709 42.059 -0.017 0.000 0.893 28 L HN 0.524 nan 8.230 nan 0.000 0.432 29 A N -1.034 121.796 122.820 0.016 0.000 1.898 29 A HA -0.251 3.463 4.320 -1.010 0.000 0.216 29 A C 2.449 180.054 177.584 0.036 0.000 1.181 29 A CA 1.883 53.932 52.037 0.021 0.000 0.620 29 A CB -0.541 18.466 19.000 0.012 0.000 0.819 29 A HN 0.453 nan 8.150 nan 0.000 0.442 30 K N -0.224 120.196 120.400 0.033 0.000 2.057 30 K HA -0.086 3.628 4.320 -1.010 0.000 0.206 30 K C 2.157 178.806 176.600 0.083 0.000 1.050 30 K CA 1.496 57.807 56.287 0.039 0.000 0.935 30 K CB -0.133 32.374 32.500 0.012 0.000 0.715 30 K HN 0.442 nan 8.250 nan 0.000 0.439 31 S N 0.662 116.425 115.700 0.107 0.000 2.368 31 S HA -0.110 3.754 4.470 -1.010 0.000 0.224 31 S C 1.832 176.613 174.600 0.301 0.000 1.029 31 S CA 0.992 59.329 58.200 0.229 0.000 0.988 31 S CB -0.227 63.107 63.200 0.223 0.000 0.838 31 S HN 0.363 nan 8.310 nan 0.000 0.462 32 R N 1.444 122.043 120.500 0.164 0.000 2.091 32 R HA -0.145 3.589 4.340 -1.010 0.000 0.238 32 R C 2.316 178.685 176.300 0.114 0.000 1.136 32 R CA 1.707 57.883 56.100 0.127 0.000 0.959 32 R CB -0.258 30.072 30.300 0.051 0.000 0.856 32 R HN 0.539 nan 8.270 nan 0.000 0.437 33 E N -0.595 119.663 120.200 0.097 0.000 2.085 33 E HA -0.242 3.502 4.350 -1.010 0.000 0.194 33 E C 1.698 178.342 176.600 0.072 0.000 0.994 33 E CA 1.420 57.858 56.400 0.064 0.000 0.801 33 E CB -0.215 29.520 29.700 0.059 0.000 0.743 33 E HN 0.399 nan 8.360 nan 0.000 0.453 34 F N -0.091 119.823 119.950 -0.060 0.000 2.098 34 F HA -0.150 3.773 4.527 -1.007 0.000 0.294 34 F C 1.688 177.347 175.800 -0.235 0.000 1.107 34 F CA 1.450 59.345 58.000 -0.175 0.000 1.234 34 F CB -0.384 38.454 39.000 -0.271 0.000 1.002 34 F HN 0.042 nan 8.300 nan 0.000 0.472 35 Y N -0.690 119.611 120.300 0.002 0.000 2.314 35 Y HA -0.104 3.839 4.550 -1.010 0.000 0.293 35 Y C 2.269 178.029 175.900 -0.233 0.000 1.129 35 Y CA 1.470 59.472 58.100 -0.162 0.000 1.201 35 Y CB -0.610 37.825 38.460 -0.041 0.000 0.999 35 Y HN -0.071 nan 8.280 nan 0.000 0.541 36 V N -0.865 119.035 119.914 -0.024 0.000 2.490 36 V HA -0.118 3.396 4.120 -1.010 0.000 0.238 36 V C 1.587 177.598 176.094 -0.138 0.000 1.056 36 V CA 1.414 63.654 62.300 -0.101 0.000 1.075 36 V CB -0.360 31.427 31.823 -0.060 0.000 0.746 36 V HN 0.202 nan 8.190 nan 0.000 0.479 37 D N 0.343 120.684 120.400 -0.099 0.000 2.149 37 D HA -0.082 3.952 4.640 -1.010 0.000 0.201 37 D C 2.044 178.261 176.300 -0.139 0.000 0.972 37 D CA 1.160 55.102 54.000 -0.097 0.000 0.835 37 D CB 0.129 40.899 40.800 -0.051 0.000 0.966 37 D HN 0.315 nan 8.370 nan 0.000 0.476 38 V N 0.805 120.594 119.914 -0.209 0.000 2.341 38 V HA -0.048 3.466 4.120 -1.010 0.000 0.240 38 V C 2.472 178.360 176.094 -0.343 0.000 1.035 38 V CA 0.675 62.812 62.300 -0.272 0.000 1.033 38 V CB -0.274 31.335 31.823 -0.357 0.000 0.678 38 V HN 0.111 nan 8.190 nan 0.000 0.464 39 L N 0.596 121.528 121.223 -0.485 0.000 2.395 39 L HA 0.211 3.944 4.340 -1.010 0.000 0.218 39 L C 1.782 178.452 176.870 -0.332 0.000 1.130 39 L CA 1.022 55.600 54.840 -0.436 0.000 0.826 39 L CB -0.744 40.986 42.059 -0.548 0.000 0.941 39 L HN 0.662 nan 8.230 nan 0.000 0.451 40 G N 0.824 109.442 108.800 -0.303 0.000 2.153 40 G HA2 -0.282 3.072 3.960 -1.010 0.000 0.252 40 G HA3 -0.282 3.072 3.960 -1.010 0.000 0.252 40 G C 0.253 174.871 174.900 -0.469 0.000 0.994 40 G CA -0.111 44.793 45.100 -0.326 0.000 0.698 40 G HN 0.233 nan 8.290 nan 0.000 0.521 41 L N 0.983 121.971 121.223 -0.392 0.000 2.467 41 L HA 0.297 4.031 4.340 -1.010 0.000 0.270 41 L C 1.017 177.592 176.870 -0.492 0.000 1.205 41 L CA -0.651 53.953 54.840 -0.393 0.000 0.828 41 L CB 0.375 42.282 42.059 -0.252 0.000 1.101 41 L HN 0.201 nan 8.230 nan 0.000 0.479 42 H N 1.696 120.709 119.070 -0.095 0.000 2.527 42 H HA 0.188 4.136 4.556 -1.013 0.000 0.321 42 H C -0.522 174.771 175.328 -0.058 0.000 1.087 42 H CA -0.596 55.411 56.048 -0.069 0.000 1.337 42 H CB 1.463 31.186 29.762 -0.065 0.000 1.440 42 H HN 0.202 nan 8.280 nan 0.000 0.490 43 V N 4.373 124.294 119.914 0.012 0.000 2.427 43 V HA -0.048 3.466 4.120 -1.010 0.000 0.268 43 V C 1.280 177.376 176.094 0.003 0.000 1.046 43 V CA 0.125 62.426 62.300 0.001 0.000 0.970 43 V CB 0.975 32.796 31.823 -0.004 0.000 1.001 43 V HN 0.895 nan 8.190 nan 0.000 0.476 44 T N 4.283 118.818 114.554 -0.032 0.000 2.809 44 T HA 0.015 3.759 4.350 -1.010 0.000 0.260 44 T C 0.521 175.170 174.700 -0.085 0.000 1.039 44 T CA 1.285 63.312 62.100 -0.122 0.000 1.141 44 T CB 0.003 68.667 68.868 -0.340 0.000 0.869 44 T HN 0.943 nan 8.240 nan 0.000 0.437 45 E N 0.367 120.563 120.200 -0.007 0.000 2.403 45 E HA 0.453 4.197 4.350 -1.010 0.000 0.280 45 E C -1.814 174.881 176.600 0.158 0.000 1.101 45 E CA -1.073 55.355 56.400 0.047 0.000 0.856 45 E CB 1.448 31.155 29.700 0.012 0.000 1.303 45 E HN 0.390 nan 8.360 nan 0.000 0.441 46 E N 0.772 121.045 120.200 0.122 0.000 2.423 46 E HA 0.542 4.286 4.350 -1.010 0.000 0.280 46 E C -1.639 175.010 176.600 0.083 0.000 1.030 46 E CA -0.820 55.655 56.400 0.124 0.000 0.812 46 E CB 1.882 31.613 29.700 0.051 0.000 1.313 46 E HN 0.594 nan 8.360 nan 0.000 0.456 47 D N -0.686 119.755 120.400 0.067 0.000 2.798 47 D HA 0.106 4.140 4.640 -1.010 0.000 0.308 47 D C 0.482 176.793 176.300 0.017 0.000 1.187 47 D CA -0.721 53.303 54.000 0.041 0.000 1.033 47 D CB 0.493 41.321 40.800 0.048 0.000 1.445 47 D HN 0.561 nan 8.370 nan 0.000 0.550 48 E N -0.919 119.288 120.200 0.011 0.000 2.209 48 E HA -0.180 3.563 4.350 -1.010 0.000 0.196 48 E C 0.364 176.959 176.600 -0.009 0.000 0.993 48 E CA 1.389 57.790 56.400 0.001 0.000 0.819 48 E CB -0.154 29.547 29.700 0.002 0.000 0.745 48 E HN 0.475 nan 8.360 nan 0.000 0.477 49 N N -1.322 117.371 118.700 -0.011 0.000 2.171 49 N HA 0.077 4.211 4.740 -1.010 0.000 0.212 49 N C -1.126 174.346 175.510 -0.063 0.000 1.184 49 N CA 0.044 53.076 53.050 -0.029 0.000 0.888 49 N CB 1.476 39.950 38.487 -0.021 0.000 1.038 49 N HN -0.122 nan 8.380 nan 0.000 0.517 50 T N 0.419 114.930 114.554 -0.071 0.000 2.956 50 T HA 0.489 4.233 4.350 -1.010 0.000 0.312 50 T C -0.974 173.612 174.700 -0.190 0.000 1.151 50 T CA -0.484 61.507 62.100 -0.180 0.000 1.024 50 T CB 2.189 70.941 68.868 -0.194 0.000 1.140 50 T HN -0.095 nan 8.240 nan 0.000 0.473 51 I N 2.171 122.539 120.570 -0.337 0.000 2.465 51 I HA 0.436 4.000 4.170 -1.010 0.000 0.291 51 I C -1.346 174.494 176.117 -0.461 0.000 1.014 51 I CA -1.034 60.120 61.300 -0.243 0.000 1.093 51 I CB 1.793 39.697 38.000 -0.160 0.000 1.267 51 I HN 0.620 nan 8.210 nan 0.000 0.431 52 Y N 6.314 126.530 120.300 -0.141 0.000 2.334 52 Y HA 0.590 4.533 4.550 -1.011 0.000 0.336 52 Y C -0.251 175.567 175.900 -0.136 0.000 0.960 52 Y CA -0.514 57.477 58.100 -0.182 0.000 1.164 52 Y CB 1.284 39.664 38.460 -0.134 0.000 1.155 52 Y HN 0.273 nan 8.280 nan 0.000 0.478 53 L N 4.885 126.096 121.223 -0.020 0.000 2.333 53 L HA 0.769 4.503 4.340 -1.010 0.000 0.269 53 L C -0.397 176.506 176.870 0.054 0.000 1.010 53 L CA -1.145 53.688 54.840 -0.012 0.000 0.818 53 L CB 2.372 44.383 42.059 -0.080 0.000 1.306 53 L HN 0.630 nan 8.230 nan 0.000 0.430 54 R N -0.050 120.480 120.500 0.050 0.000 2.774 54 R HA 0.687 4.420 4.340 -1.010 0.000 0.272 54 R C -0.994 175.368 176.300 0.104 0.000 1.000 54 R CA -0.717 55.431 56.100 0.081 0.000 0.906 54 R CB 1.809 32.126 30.300 0.027 0.000 1.227 54 R HN 0.640 nan 8.270 nan 0.000 0.468 55 S N 1.176 116.952 115.700 0.126 0.000 2.669 55 S HA 0.143 4.007 4.470 -1.010 0.000 0.270 55 S C 1.106 175.750 174.600 0.073 0.000 1.225 55 S CA -0.840 57.431 58.200 0.118 0.000 0.991 55 S CB 1.123 64.430 63.200 0.179 0.000 0.987 55 S HN 0.682 nan 8.310 nan 0.000 0.552 56 L N 0.838 122.082 121.223 0.034 0.000 2.013 56 L HA -0.094 3.640 4.340 -1.010 0.000 0.212 56 L C 2.079 178.913 176.870 -0.060 0.000 1.073 56 L CA 1.965 56.749 54.840 -0.092 0.000 0.753 56 L CB -0.640 41.364 42.059 -0.093 0.000 0.890 56 L HN 0.881 nan 8.230 nan 0.000 0.432 57 E N -1.046 119.156 120.200 0.003 0.000 2.444 57 E HA -0.001 3.743 4.350 -1.010 0.000 0.191 57 E C 0.027 176.670 176.600 0.071 0.000 1.041 57 E CA -0.228 56.198 56.400 0.043 0.000 0.883 57 E CB 0.206 29.954 29.700 0.081 0.000 1.024 57 E HN 0.325 nan 8.360 nan 0.000 0.470 58 E N 0.333 120.553 120.200 0.035 0.000 2.331 58 E HA 0.053 3.797 4.350 -1.010 0.000 0.272 58 E C -0.033 176.575 176.600 0.012 0.000 1.036 58 E CA -0.231 56.165 56.400 -0.007 0.000 0.864 58 E CB 0.450 30.123 29.700 -0.045 0.000 1.035 58 E HN 0.135 nan 8.360 nan 0.000 0.408 59 F N 3.553 123.450 119.950 -0.088 0.000 2.752 59 F HA 0.341 4.261 4.527 -1.012 0.000 0.310 59 F C 0.546 176.250 175.800 -0.160 0.000 1.097 59 F CA -0.696 57.222 58.000 -0.136 0.000 1.238 59 F CB -0.575 38.300 39.000 -0.208 0.000 1.061 59 F HN 0.352 nan 8.300 nan 0.000 0.591 60 I N -0.688 119.382 120.570 -0.833 0.000 3.079 60 I HA 0.150 3.714 4.170 -1.010 0.000 0.295 60 I C 2.142 178.127 176.117 -0.220 0.000 1.094 60 I CA -0.412 60.586 61.300 -0.504 0.000 1.295 60 I CB 0.325 38.026 38.000 -0.498 0.000 1.443 60 I HN 0.118 nan 8.210 nan 0.000 0.607 61 H N 2.715 121.629 119.070 -0.260 0.000 2.390 61 H HA -0.147 3.804 4.556 -1.009 0.000 0.298 61 H C -0.168 175.091 175.328 -0.115 0.000 1.106 61 H CA 2.138 58.073 56.048 -0.188 0.000 1.297 61 H CB 0.121 29.766 29.762 -0.195 0.000 1.375 61 H HN 0.832 nan 8.280 nan 0.000 0.509 62 H N -3.228 115.807 119.070 -0.058 0.000 3.037 62 H HA 0.168 4.118 4.556 -1.011 0.000 0.336 62 H C -0.624 174.690 175.328 -0.022 0.000 1.323 62 H CA -0.560 55.451 56.048 -0.062 0.000 1.159 62 H CB 0.428 30.198 29.762 0.013 0.000 1.882 62 H HN 0.039 nan 8.280 nan 0.000 0.535 63 N N -0.138 118.687 118.700 0.208 0.000 2.273 63 N HA 0.282 4.416 4.740 -1.010 0.000 0.192 63 N C -0.423 175.281 175.510 0.323 0.000 1.132 63 N CA 0.023 53.223 53.050 0.250 0.000 0.887 63 N CB 1.302 39.949 38.487 0.266 0.000 1.048 63 N HN 0.243 nan 8.380 nan 0.000 0.490 64 L N 1.162 122.527 121.223 0.236 0.000 2.455 64 L HA 0.531 4.265 4.340 -1.010 0.000 0.264 64 L C -1.433 175.342 176.870 -0.159 0.000 0.968 64 L CA -0.852 54.031 54.840 0.072 0.000 0.827 64 L CB 2.950 45.004 42.059 -0.009 0.000 1.317 64 L HN -0.231 nan 8.230 nan 0.000 0.407 65 V N 4.351 124.102 119.914 -0.271 0.000 2.444 65 V HA 0.454 3.967 4.120 -1.010 0.000 0.294 65 V C -0.226 175.612 176.094 -0.426 0.000 1.022 65 V CA -0.440 61.539 62.300 -0.534 0.000 0.850 65 V CB 2.010 33.479 31.823 -0.589 0.000 0.992 65 V HN 0.482 nan 8.190 nan 0.000 0.426 66 L N 5.617 126.570 121.223 -0.451 0.000 2.272 66 L HA 0.666 4.400 4.340 -1.010 0.000 0.289 66 L C 0.046 176.743 176.870 -0.289 0.000 1.032 66 L CA -0.384 54.254 54.840 -0.337 0.000 0.810 66 L CB 1.356 43.233 42.059 -0.304 0.000 1.205 66 L HN 0.566 nan 8.230 nan 0.000 0.422 67 R N 2.708 123.082 120.500 -0.210 0.000 2.513 67 R HA 0.268 4.002 4.340 -1.010 0.000 0.301 67 R C -0.684 175.560 176.300 -0.093 0.000 0.968 67 R CA -0.714 55.290 56.100 -0.159 0.000 0.872 67 R CB 1.651 31.861 30.300 -0.149 0.000 1.177 67 R HN 0.546 nan 8.270 nan 0.000 0.444 68 Q N 1.647 121.404 119.800 -0.071 0.000 2.311 68 Q HA 0.246 3.980 4.340 -1.010 0.000 0.272 68 Q C -0.377 175.603 176.000 -0.033 0.000 1.012 68 Q CA 0.674 56.452 55.803 -0.042 0.000 0.891 68 Q CB 1.666 30.384 28.738 -0.033 0.000 1.201 68 Q HN 0.891 nan 8.270 nan 0.000 0.391 69 G N 2.717 111.503 108.800 -0.024 0.000 2.684 69 G HA2 0.440 3.794 3.960 -1.010 0.000 0.290 69 G HA3 0.440 3.794 3.960 -1.010 0.000 0.290 69 G C -2.506 172.384 174.900 -0.016 0.000 1.425 69 G CA -0.924 44.164 45.100 -0.020 0.000 0.822 69 G HN 0.315 nan 8.290 nan 0.000 0.482 70 P HA 0.212 nan 4.420 nan 0.000 0.224 70 P C 0.319 177.608 177.300 -0.018 0.000 1.157 70 P CA 0.621 63.711 63.100 -0.017 0.000 0.799 70 P CB 0.527 32.218 31.700 -0.016 0.000 0.809 71 I N -0.354 120.206 120.570 -0.016 0.000 2.447 71 I HA 0.413 3.977 4.170 -1.010 0.000 0.287 71 I C -0.098 176.017 176.117 -0.003 0.000 1.023 71 I CA -1.504 59.786 61.300 -0.017 0.000 1.083 71 I CB 1.987 39.977 38.000 -0.018 0.000 1.245 71 I HN -0.192 nan 8.210 nan 0.000 0.434 72 A N 5.322 128.138 122.820 -0.007 0.000 2.524 72 A HA 0.697 4.411 4.320 -1.010 0.000 0.250 72 A C 0.199 177.845 177.584 0.103 0.000 1.078 72 A CA 0.395 52.456 52.037 0.041 0.000 0.761 72 A CB 0.059 18.993 19.000 -0.110 0.000 1.012 72 A HN 0.984 nan 8.150 nan 0.000 0.500 73 A N 1.907 124.833 122.820 0.178 0.000 2.511 73 A HA 0.610 4.324 4.320 -1.010 0.000 0.293 73 A C -1.204 176.355 177.584 -0.042 0.000 1.098 73 A CA -0.407 51.694 52.037 0.107 0.000 0.643 73 A CB 0.469 19.481 19.000 0.020 0.000 1.302 73 A HN 1.291 nan 8.150 nan 0.000 0.446 74 V N 1.133 120.984 119.914 -0.105 0.000 2.370 74 V HA 0.550 4.064 4.120 -1.010 0.000 0.283 74 V C 1.149 177.137 176.094 -0.177 0.000 1.023 74 V CA 0.428 62.576 62.300 -0.255 0.000 0.857 74 V CB 0.958 32.561 31.823 -0.367 0.000 0.985 74 V HN 1.485 nan 8.190 nan 0.000 0.443 75 A N 4.135 126.837 122.820 -0.196 0.000 2.030 75 A HA 0.740 4.453 4.320 -1.010 0.000 0.215 75 A C 0.972 178.472 177.584 -0.140 0.000 1.164 75 A CA 0.931 52.889 52.037 -0.131 0.000 0.697 75 A CB 0.165 19.098 19.000 -0.111 0.000 0.827 75 A HN 1.273 nan 8.150 nan 0.000 0.457 76 A N -1.373 121.301 122.820 -0.244 0.000 2.577 76 A HA 0.615 4.329 4.320 -1.010 0.000 0.297 76 A C -1.664 175.630 177.584 -0.483 0.000 1.060 76 A CA -0.534 51.364 52.037 -0.231 0.000 0.697 76 A CB 0.426 19.285 19.000 -0.236 0.000 1.281 76 A HN 0.212 nan 8.150 nan 0.000 0.402 77 F N 1.329 120.987 119.950 -0.487 0.000 2.402 77 F HA 0.651 4.572 4.527 -1.011 0.000 0.355 77 F C 0.739 176.035 175.800 -0.841 0.000 1.123 77 F CA -0.268 57.190 58.000 -0.904 0.000 1.021 77 F CB 2.030 40.497 39.000 -0.888 0.000 1.160 77 F HN 0.769 nan 8.300 nan 0.000 0.451 78 A N 4.027 126.415 122.820 -0.720 0.000 2.304 78 A HA 0.758 4.471 4.320 -1.010 0.000 0.323 78 A C -1.654 175.654 177.584 -0.460 0.000 1.195 78 A CA -0.465 51.194 52.037 -0.631 0.000 0.826 78 A CB 0.363 18.682 19.000 -1.136 0.000 1.184 78 A HN 0.648 nan 8.150 nan 0.000 0.496 79 Y N 0.662 120.845 120.300 -0.194 0.000 2.429 79 Y HA 0.562 4.506 4.550 -1.010 0.000 0.342 79 Y C 0.638 176.369 175.900 -0.282 0.000 1.004 79 Y CA -0.457 57.549 58.100 -0.157 0.000 1.075 79 Y CB 1.683 40.039 38.460 -0.173 0.000 1.214 79 Y HN 0.767 nan 8.280 nan 0.000 0.455 80 R N 2.367 122.724 120.500 -0.240 0.000 2.349 80 R HA 0.643 4.377 4.340 -1.010 0.000 0.299 80 R C -0.879 175.293 176.300 -0.215 0.000 1.027 80 R CA -0.611 55.093 56.100 -0.660 0.000 0.958 80 R CB 0.751 30.715 30.300 -0.559 0.000 1.047 80 R HN 0.636 nan 8.270 nan 0.000 0.468 81 V N 1.093 120.921 119.914 -0.144 0.000 3.096 81 V HA 0.348 3.862 4.120 -1.010 0.000 0.319 81 V C 1.087 177.249 176.094 0.113 0.000 1.082 81 V CA -0.777 61.540 62.300 0.029 0.000 1.022 81 V CB 1.786 33.662 31.823 0.087 0.000 1.103 81 V HN 0.858 nan 8.190 nan 0.000 0.455 82 K N 0.560 121.003 120.400 0.072 0.000 2.211 82 K HA 0.043 3.757 4.320 -1.010 0.000 0.203 82 K C 0.658 177.304 176.600 0.078 0.000 1.050 82 K CA 1.290 57.636 56.287 0.097 0.000 0.945 82 K CB 0.043 32.553 32.500 0.016 0.000 0.732 82 K HN 1.103 nan 8.250 nan 0.000 0.451 83 S N -2.701 112.945 115.700 -0.089 0.000 2.611 83 S HA 0.275 4.139 4.470 -1.010 0.000 0.268 83 S C -2.682 171.648 174.600 -0.450 0.000 1.156 83 S CA -1.247 56.629 58.200 -0.540 0.000 0.817 83 S CB 1.678 64.695 63.200 -0.304 0.000 1.122 83 S HN -0.239 nan 8.310 nan 0.000 0.466 84 P HA 0.012 nan 4.420 nan 0.000 0.218 84 P C 1.517 178.775 177.300 -0.070 0.000 1.148 84 P CA 2.122 65.110 63.100 -0.187 0.000 0.822 84 P CB -0.184 31.423 31.700 -0.155 0.000 0.784 85 A N -0.155 122.606 122.820 -0.098 0.000 2.067 85 A HA -0.173 3.541 4.320 -1.010 0.000 0.219 85 A C 1.982 179.552 177.584 -0.023 0.000 1.158 85 A CA 1.296 53.306 52.037 -0.044 0.000 0.661 85 A CB -0.833 18.136 19.000 -0.051 0.000 0.801 85 A HN 0.086 nan 8.150 nan 0.000 0.452 86 E N -0.092 120.089 120.200 -0.031 0.000 2.347 86 E HA -0.054 3.689 4.350 -1.010 0.000 0.196 86 E C 2.020 178.632 176.600 0.020 0.000 1.008 86 E CA 0.825 57.212 56.400 -0.021 0.000 0.852 86 E CB -0.404 29.281 29.700 -0.026 0.000 0.783 86 E HN 0.441 nan 8.360 nan 0.000 0.505 87 V N 2.020 121.980 119.914 0.076 0.000 2.358 87 V HA -0.222 3.292 4.120 -1.010 0.000 0.246 87 V C 1.849 178.009 176.094 0.109 0.000 1.047 87 V CA 1.814 64.201 62.300 0.144 0.000 1.035 87 V CB -0.384 31.557 31.823 0.197 0.000 0.658 87 V HN 0.135 nan 8.190 nan 0.000 0.452 88 D N 0.661 121.107 120.400 0.076 0.000 2.123 88 D HA -0.159 3.875 4.640 -1.010 0.000 0.196 88 D C 2.248 178.581 176.300 0.054 0.000 0.992 88 D CA 1.737 55.777 54.000 0.068 0.000 0.833 88 D CB -0.254 40.573 40.800 0.046 0.000 0.954 88 D HN 0.450 nan 8.370 nan 0.000 0.455 89 A N 1.235 124.068 122.820 0.021 0.000 1.933 89 A HA -0.076 3.638 4.320 -1.010 0.000 0.218 89 A C 2.350 179.931 177.584 -0.004 0.000 1.175 89 A CA 2.237 54.276 52.037 0.002 0.000 0.628 89 A CB -0.627 18.349 19.000 -0.040 0.000 0.814 89 A HN 0.250 nan 8.150 nan 0.000 0.444 90 A N -0.381 122.406 122.820 -0.055 0.000 1.877 90 A HA -0.198 3.516 4.320 -1.010 0.000 0.216 90 A C 2.062 179.739 177.584 0.156 0.000 1.186 90 A CA 1.818 53.781 52.037 -0.124 0.000 0.620 90 A CB -0.610 18.202 19.000 -0.313 0.000 0.822 90 A HN 0.661 nan 8.150 nan 0.000 0.443 91 E N -0.182 120.122 120.200 0.174 0.000 2.058 91 E HA -0.161 3.583 4.350 -1.010 0.000 0.194 91 E C 2.164 178.880 176.600 0.194 0.000 0.997 91 E CA 1.140 57.672 56.400 0.219 0.000 0.801 91 E CB -0.265 29.541 29.700 0.175 0.000 0.746 91 E HN 0.528 nan 8.360 nan 0.000 0.450 92 A N 0.257 123.159 122.820 0.136 0.000 1.902 92 A HA -0.211 3.503 4.320 -1.010 0.000 0.217 92 A C 2.049 179.691 177.584 0.096 0.000 1.181 92 A CA 1.525 53.621 52.037 0.099 0.000 0.623 92 A CB -0.983 18.058 19.000 0.068 0.000 0.818 92 A HN 0.570 nan 8.150 nan 0.000 0.443 93 Y N -1.039 119.232 120.300 -0.048 0.000 2.097 93 Y HA -0.282 3.662 4.550 -1.010 0.000 0.282 93 Y C 2.206 177.997 175.900 -0.181 0.000 1.152 93 Y CA 2.254 60.260 58.100 -0.156 0.000 1.136 93 Y CB -0.433 37.859 38.460 -0.279 0.000 0.975 93 Y HN 0.385 nan 8.280 nan 0.000 0.498 94 Y N 0.158 120.598 120.300 0.233 0.000 2.314 94 Y HA -0.130 3.813 4.550 -1.011 0.000 0.293 94 Y C 2.358 178.298 175.900 0.067 0.000 1.129 94 Y CA 1.439 59.639 58.100 0.167 0.000 1.201 94 Y CB -0.294 38.296 38.460 0.216 0.000 0.999 94 Y HN 0.040 nan 8.280 nan 0.000 0.541 95 K N 0.130 120.636 120.400 0.178 0.000 2.097 95 K HA -0.225 3.489 4.320 -1.010 0.000 0.205 95 K C 2.012 178.630 176.600 0.030 0.000 1.050 95 K CA 1.519 57.868 56.287 0.103 0.000 0.938 95 K CB -0.119 32.434 32.500 0.087 0.000 0.718 95 K HN 0.342 nan 8.250 nan 0.000 0.442 96 E N 0.924 121.107 120.200 -0.029 0.000 2.204 96 E HA -0.146 3.598 4.350 -1.010 0.000 0.195 96 E C 1.579 178.119 176.600 -0.101 0.000 0.990 96 E CA 0.630 56.980 56.400 -0.084 0.000 0.821 96 E CB 0.104 29.714 29.700 -0.150 0.000 0.750 96 E HN 0.239 nan 8.360 nan 0.000 0.477 97 L N -0.603 120.555 121.223 -0.108 0.000 2.599 97 L HA 0.111 3.844 4.340 -1.010 0.000 0.230 97 L C 1.381 178.244 176.870 -0.011 0.000 1.141 97 L CA 0.497 55.289 54.840 -0.080 0.000 0.877 97 L CB 0.104 42.120 42.059 -0.072 0.000 1.009 97 L HN 0.411 nan 8.230 nan 0.000 0.447 98 G N -0.771 108.038 108.800 0.014 0.000 2.136 98 G HA2 -0.255 3.099 3.960 -1.010 0.000 0.242 98 G HA3 -0.255 3.099 3.960 -1.010 0.000 0.242 98 G C 0.206 175.134 174.900 0.047 0.000 0.989 98 G CA -0.019 45.095 45.100 0.023 0.000 0.682 98 G HN 0.327 nan 8.290 nan 0.000 0.522 99 C N 0.341 119.700 119.300 0.099 0.000 2.459 99 C HA 0.657 4.511 4.460 -1.010 0.000 0.374 99 C C 1.308 176.355 174.990 0.094 0.000 1.241 99 C CA -0.837 58.246 59.018 0.108 0.000 2.352 99 C CB 0.971 28.833 27.740 0.203 0.000 2.490 99 C HN 0.669 nan 8.230 nan 0.000 0.583 100 R N 1.511 122.045 120.500 0.056 0.000 2.537 100 R HA 0.397 4.131 4.340 -1.010 0.000 0.280 100 R C 0.012 176.353 176.300 0.069 0.000 1.058 100 R CA 0.555 56.687 56.100 0.053 0.000 1.057 100 R CB 0.476 30.793 30.300 0.028 0.000 0.973 100 R HN 0.985 nan 8.270 nan 0.000 0.438 101 T N 0.357 114.967 114.554 0.093 0.000 2.903 101 T HA 0.402 4.146 4.350 -1.010 0.000 0.299 101 T C -0.972 173.812 174.700 0.141 0.000 1.093 101 T CA -0.959 61.213 62.100 0.120 0.000 1.002 101 T CB 1.950 70.916 68.868 0.163 0.000 1.127 101 T HN 0.689 nan 8.240 nan 0.000 0.488 102 E N 0.762 121.076 120.200 0.191 0.000 2.287 102 E HA 0.453 4.196 4.350 -1.010 0.000 0.274 102 E C -1.223 175.610 176.600 0.389 0.000 0.896 102 E CA -0.700 55.858 56.400 0.263 0.000 0.788 102 E CB 1.905 31.790 29.700 0.307 0.000 1.244 102 E HN 0.683 nan 8.360 nan 0.000 0.408 103 R N 3.527 124.193 120.500 0.276 0.000 2.445 103 R HA 0.494 4.228 4.340 -1.010 0.000 0.308 103 R C -0.864 175.493 176.300 0.094 0.000 0.961 103 R CA -0.543 55.707 56.100 0.250 0.000 0.862 103 R CB 1.055 31.462 30.300 0.180 0.000 1.144 103 R HN 0.438 nan 8.270 nan 0.000 0.447 104 R N 3.307 123.800 120.500 -0.012 0.000 2.435 104 R HA 0.208 3.942 4.340 -1.010 0.000 0.308 104 R C 0.437 176.686 176.300 -0.086 0.000 0.975 104 R CA -0.778 55.186 56.100 -0.225 0.000 0.867 104 R CB 1.475 31.327 30.300 -0.746 0.000 1.171 104 R HN 0.476 nan 8.270 nan 0.000 0.470 105 K N 1.347 121.727 120.400 -0.034 0.000 2.211 105 K HA -0.137 3.577 4.320 -1.010 0.000 0.204 105 K C 0.604 177.200 176.600 -0.007 0.000 1.047 105 K CA 1.331 57.624 56.287 0.010 0.000 0.935 105 K CB 0.435 32.941 32.500 0.010 0.000 0.728 105 K HN 0.537 nan 8.250 nan 0.000 0.452 106 E N 0.031 120.194 120.200 -0.062 0.000 2.479 106 E HA 0.091 3.835 4.350 -1.010 0.000 0.193 106 E C 0.647 177.200 176.600 -0.079 0.000 1.049 106 E CA 0.162 56.523 56.400 -0.064 0.000 0.870 106 E CB 0.386 30.040 29.700 -0.078 0.000 0.944 106 E HN 0.353 nan 8.360 nan 0.000 0.492 107 G N 0.588 109.329 108.800 -0.097 0.000 2.730 107 G HA2 -0.255 3.099 3.960 -1.010 0.000 0.686 107 G HA3 -0.255 3.099 3.960 -1.010 0.000 0.686 107 G C -0.041 174.767 174.900 -0.153 0.000 1.343 107 G CA -0.467 44.610 45.100 -0.038 0.000 0.826 107 G HN 0.148 nan 8.290 nan 0.000 0.582 108 F N 0.720 120.697 119.950 0.046 0.000 2.678 108 F HA 0.331 4.252 4.527 -1.010 0.000 0.291 108 F C 1.955 177.778 175.800 0.038 0.000 1.123 108 F CA 1.136 59.165 58.000 0.049 0.000 1.395 108 F CB 0.664 39.707 39.000 0.072 0.000 1.121 108 F HN 0.831 nan 8.300 nan 0.000 0.592 109 T N -2.191 112.485 114.554 0.204 0.000 2.893 109 T HA 0.454 4.198 4.350 -1.010 0.000 0.291 109 T C -0.643 174.048 174.700 -0.014 0.000 1.028 109 T CA -1.127 61.050 62.100 0.129 0.000 0.995 109 T CB 2.363 71.299 68.868 0.113 0.000 1.051 109 T HN -0.202 nan 8.240 nan 0.000 0.470 110 K N 0.988 121.327 120.400 -0.102 0.000 2.524 110 K HA 0.411 4.125 4.320 -1.010 0.000 0.279 110 K C 1.539 177.705 176.600 -0.724 0.000 0.993 110 K CA 1.642 57.683 56.287 -0.410 0.000 1.030 110 K CB -0.589 31.560 32.500 -0.586 0.000 0.891 110 K HN 1.322 nan 8.250 nan 0.000 0.488 111 G N 2.935 111.315 108.800 -0.699 0.000 2.199 111 G HA2 -0.199 3.155 3.960 -1.010 0.000 0.254 111 G HA3 -0.199 3.155 3.960 -1.010 0.000 0.254 111 G C -0.101 174.541 174.900 -0.429 0.000 0.982 111 G CA 0.198 44.793 45.100 -0.841 0.000 0.632 111 G HN 0.433 nan 8.290 nan 0.000 0.529 112 I N 1.310 121.696 120.570 -0.306 0.000 2.493 112 I HA 0.631 4.195 4.170 -1.010 0.000 0.298 112 I C 1.262 177.338 176.117 -0.069 0.000 0.998 112 I CA -0.090 61.075 61.300 -0.225 0.000 1.137 112 I CB 0.972 38.799 38.000 -0.289 0.000 1.310 112 I HN 0.124 nan 8.210 nan 0.000 0.445 113 G N 3.192 112.015 108.800 0.038 0.000 2.714 113 G HA2 0.084 3.438 3.960 -1.010 0.000 0.197 113 G HA3 0.084 3.438 3.960 -1.010 0.000 0.197 113 G C -0.464 174.527 174.900 0.152 0.000 1.449 113 G CA -0.208 44.946 45.100 0.090 0.000 1.065 113 G HN 0.570 nan 8.290 nan 0.000 0.575 114 D N -0.124 120.377 120.400 0.168 0.000 2.662 114 D HA 0.255 4.289 4.640 -1.010 0.000 0.233 114 D C -0.110 176.365 176.300 0.292 0.000 1.129 114 D CA 0.653 54.765 54.000 0.186 0.000 0.851 114 D CB 0.078 40.982 40.800 0.174 0.000 1.152 114 D HN 0.204 nan 8.370 nan 0.000 0.507 115 S N 1.730 117.619 115.700 0.315 0.000 2.556 115 S HA 0.551 4.415 4.470 -1.010 0.000 0.271 115 S C -1.111 173.780 174.600 0.485 0.000 1.135 115 S CA -0.924 57.545 58.200 0.449 0.000 0.858 115 S CB 2.044 65.573 63.200 0.548 0.000 1.114 115 S HN 0.385 nan 8.310 nan 0.000 0.468 116 V N 1.860 122.054 119.914 0.467 0.000 2.604 116 V HA 0.667 4.181 4.120 -1.010 0.000 0.305 116 V C -1.111 175.168 176.094 0.307 0.000 1.043 116 V CA -0.579 61.975 62.300 0.424 0.000 0.888 116 V CB 1.611 33.649 31.823 0.359 0.000 0.995 116 V HN 0.880 nan 8.190 nan 0.000 0.429 117 R N 3.879 124.458 120.500 0.131 0.000 2.664 117 R HA 0.853 4.587 4.340 -1.010 0.000 0.286 117 R C -1.136 175.166 176.300 0.003 0.000 0.967 117 R CA -0.544 55.496 56.100 -0.099 0.000 0.933 117 R CB 2.203 32.171 30.300 -0.554 0.000 1.146 117 R HN 0.775 nan 8.270 nan 0.000 0.468 118 V N -1.628 118.267 119.914 -0.031 0.000 3.114 118 V HA 0.466 3.980 4.120 -1.010 0.000 0.308 118 V C -0.862 175.181 176.094 -0.086 0.000 1.168 118 V CA -1.028 61.230 62.300 -0.070 0.000 1.015 118 V CB 2.324 33.983 31.823 -0.273 0.000 1.050 118 V HN 0.737 nan 8.190 nan 0.000 0.433 119 E N 3.146 123.305 120.200 -0.069 0.000 2.014 119 E HA 0.285 4.029 4.350 -1.010 0.000 0.275 119 E C -0.829 175.716 176.600 -0.092 0.000 0.997 119 E CA -0.484 55.871 56.400 -0.076 0.000 0.804 119 E CB 0.927 30.592 29.700 -0.058 0.000 1.090 119 E HN 0.929 nan 8.360 nan 0.000 0.401 120 D N 3.169 123.484 120.400 -0.141 0.000 2.384 120 D HA 0.034 4.068 4.640 -1.010 0.000 0.244 120 D C -1.726 174.483 176.300 -0.151 0.000 1.251 120 D CA -1.910 52.024 54.000 -0.110 0.000 0.961 120 D CB 0.538 41.238 40.800 -0.166 0.000 1.116 120 D HN 0.035 nan 8.370 nan 0.000 0.484 121 P HA -0.038 nan 4.420 nan 0.000 0.221 121 P C 0.832 177.963 177.300 -0.282 0.000 1.145 121 P CA 1.114 64.043 63.100 -0.286 0.000 0.795 121 P CB 0.047 31.489 31.700 -0.430 0.000 0.775 122 L N -3.225 117.828 121.223 -0.284 0.000 2.607 122 L HA 0.367 4.101 4.340 -1.010 0.000 0.228 122 L C 1.448 178.164 176.870 -0.257 0.000 1.123 122 L CA 0.500 55.243 54.840 -0.160 0.000 0.890 122 L CB -0.679 41.409 42.059 0.047 0.000 1.103 122 L HN 0.096 nan 8.230 nan 0.000 0.468 123 G N -0.003 108.631 108.800 -0.276 0.000 2.175 123 G HA2 -0.278 3.076 3.960 -1.010 0.000 0.244 123 G HA3 -0.278 3.076 3.960 -1.010 0.000 0.244 123 G C 0.018 174.630 174.900 -0.479 0.000 0.982 123 G CA -0.452 44.429 45.100 -0.364 0.000 0.641 123 G HN 0.180 nan 8.290 nan 0.000 0.527 124 F N 2.229 122.029 119.950 -0.249 0.000 2.385 124 F HA 0.506 4.427 4.527 -1.010 0.000 0.336 124 F C -1.496 174.216 175.800 -0.147 0.000 1.100 124 F CA -2.308 55.551 58.000 -0.235 0.000 1.116 124 F CB 1.500 40.199 39.000 -0.501 0.000 1.166 124 F HN -0.139 nan 8.300 nan 0.000 0.511 125 P HA 0.080 nan 4.420 nan 0.000 0.284 125 P C -1.378 176.106 177.300 0.306 0.000 1.343 125 P CA 0.031 63.214 63.100 0.138 0.000 0.826 125 P CB 0.194 31.938 31.700 0.073 0.000 0.956 126 Y N 1.618 121.887 120.300 -0.052 0.000 2.387 126 Y HA 0.429 4.373 4.550 -1.010 0.000 0.336 126 Y C 0.854 176.588 175.900 -0.276 0.000 1.067 126 Y CA -1.478 56.544 58.100 -0.131 0.000 1.114 126 Y CB 1.743 40.148 38.460 -0.092 0.000 1.208 126 Y HN 0.404 nan 8.280 nan 0.000 0.458 127 E N 2.887 122.879 120.200 -0.348 0.000 2.238 127 E HA 0.577 4.321 4.350 -1.010 0.000 0.267 127 E C -2.015 174.289 176.600 -0.492 0.000 0.887 127 E CA -0.556 55.672 56.400 -0.287 0.000 0.769 127 E CB 1.170 30.757 29.700 -0.188 0.000 1.187 127 E HN 0.393 nan 8.360 nan 0.000 0.416 128 F N 4.384 124.488 119.950 0.258 0.000 2.518 128 F HA 0.518 4.439 4.527 -1.010 0.000 0.323 128 F C -0.559 175.443 175.800 0.336 0.000 1.129 128 F CA -0.729 57.420 58.000 0.248 0.000 0.920 128 F CB 1.196 40.314 39.000 0.197 0.000 1.160 128 F HN 0.399 nan 8.300 nan 0.000 0.440 129 F N 1.325 121.458 119.950 0.304 0.000 2.662 129 F HA 0.566 4.486 4.527 -1.011 0.000 0.312 129 F C -1.024 174.943 175.800 0.279 0.000 1.113 129 F CA -1.270 56.896 58.000 0.277 0.000 0.951 129 F CB 1.273 40.411 39.000 0.230 0.000 1.344 129 F HN 0.461 nan 8.300 nan 0.000 0.462 130 Y N 0.147 120.558 120.300 0.185 0.000 2.736 130 Y HA 0.451 4.395 4.550 -1.010 0.000 0.272 130 Y C -0.009 176.055 175.900 0.275 0.000 1.118 130 Y CA 0.280 58.415 58.100 0.057 0.000 1.248 130 Y CB 0.300 38.801 38.460 0.070 0.000 1.437 130 Y HN 0.590 nan 8.280 nan 0.000 0.481 131 E N 1.644 122.055 120.200 0.351 0.000 2.338 131 E HA 0.362 4.106 4.350 -1.010 0.000 0.272 131 E C -0.605 176.106 176.600 0.185 0.000 1.029 131 E CA 0.135 56.647 56.400 0.187 0.000 0.872 131 E CB 1.438 31.286 29.700 0.247 0.000 1.015 131 E HN 0.160 nan 8.360 nan 0.000 0.417 132 T N 1.488 116.098 114.554 0.093 0.000 2.885 132 T HA 0.107 3.850 4.350 -1.010 0.000 0.322 132 T C -1.412 173.344 174.700 0.092 0.000 1.387 132 T CA -0.846 61.285 62.100 0.051 0.000 1.041 132 T CB 1.157 70.064 68.868 0.064 0.000 1.287 132 T HN 0.426 nan 8.240 nan 0.000 0.491 133 E N 2.566 122.791 120.200 0.040 0.000 2.360 133 E HA 0.194 3.938 4.350 -1.010 0.000 0.269 133 E C -0.070 176.687 176.600 0.261 0.000 1.022 133 E CA -0.314 56.149 56.400 0.105 0.000 0.887 133 E CB 0.522 30.262 29.700 0.068 0.000 0.990 133 E HN 0.537 nan 8.360 nan 0.000 0.426 134 H N 0.606 119.731 119.070 0.091 0.000 2.562 134 H HA 0.304 4.255 4.556 -1.009 0.000 0.352 134 H C 0.219 175.606 175.328 0.100 0.000 1.125 134 H CA -0.925 55.209 56.048 0.145 0.000 1.379 134 H CB 1.220 31.097 29.762 0.193 0.000 1.464 134 H HN 0.297 nan 8.280 nan 0.000 0.563 135 V N -0.456 119.577 119.914 0.198 0.000 3.158 135 V HA 0.276 3.790 4.120 -1.010 0.000 0.311 135 V C -0.034 176.115 176.094 0.091 0.000 1.181 135 V CA -1.271 61.090 62.300 0.102 0.000 1.054 135 V CB 1.878 33.711 31.823 0.017 0.000 1.085 135 V HN 0.807 nan 8.190 nan 0.000 0.446 136 E N 1.308 121.535 120.200 0.046 0.000 2.415 136 E HA 0.087 3.831 4.350 -1.010 0.000 0.260 136 E C -0.015 176.595 176.600 0.017 0.000 1.016 136 E CA -0.212 56.206 56.400 0.030 0.000 0.924 136 E CB 0.488 30.192 29.700 0.005 0.000 0.961 136 E HN 0.598 nan 8.360 nan 0.000 0.459 137 R N 4.796 125.317 120.500 0.034 0.000 2.316 137 R HA 0.093 3.827 4.340 -1.010 0.000 0.314 137 R C 0.614 176.897 176.300 -0.030 0.000 1.069 137 R CA -0.150 55.968 56.100 0.029 0.000 0.959 137 R CB 0.437 30.772 30.300 0.060 0.000 0.987 137 R HN 0.659 nan 8.270 nan 0.000 0.446 138 L N 3.796 124.971 121.223 -0.081 0.000 2.653 138 L HA 0.055 3.789 4.340 -1.010 0.000 0.232 138 L C 1.565 178.353 176.870 -0.137 0.000 1.169 138 L CA -0.058 54.696 54.840 -0.142 0.000 0.951 138 L CB -0.014 41.873 42.059 -0.287 0.000 1.181 138 L HN 0.780 nan 8.230 nan 0.000 0.460 139 T N -0.095 114.412 114.554 -0.078 0.000 2.649 139 T HA -0.300 3.444 4.350 -1.010 0.000 0.268 139 T C 1.524 176.102 174.700 -0.202 0.000 1.036 139 T CA 1.678 63.739 62.100 -0.064 0.000 1.157 139 T CB -0.142 68.725 68.868 -0.000 0.000 0.861 139 T HN 0.477 nan 8.240 nan 0.000 0.445 140 Q N -0.100 119.580 119.800 -0.200 0.000 2.204 140 Q HA 0.176 3.910 4.340 -1.010 0.000 0.209 140 Q C 0.191 176.008 176.000 -0.305 0.000 0.861 140 Q CA -0.248 55.369 55.803 -0.310 0.000 0.971 140 Q CB 0.549 29.280 28.738 -0.012 0.000 1.095 140 Q HN 0.103 nan 8.270 nan 0.000 0.486 141 R N 0.528 120.866 120.500 -0.269 0.000 4.138 141 R HA 0.061 3.795 4.340 -1.010 0.000 0.206 141 R C 0.076 176.321 176.300 -0.093 0.000 1.667 141 R CA -0.036 55.992 56.100 -0.120 0.000 1.481 141 R CB -0.626 29.616 30.300 -0.097 0.000 1.388 141 R HN 0.362 nan 8.270 nan 0.000 0.776 142 Y N 0.532 120.884 120.300 0.086 0.000 2.483 142 Y HA -0.199 3.741 4.550 -1.016 0.000 0.291 142 Y C 1.918 177.883 175.900 0.108 0.000 1.143 142 Y CA 1.285 59.442 58.100 0.095 0.000 1.289 142 Y CB -0.004 38.453 38.460 -0.005 0.000 0.983 142 Y HN 0.394 nan 8.280 nan 0.000 0.556 143 D N -0.328 120.188 120.400 0.193 0.000 2.312 143 D HA -0.132 3.902 4.640 -1.010 0.000 0.211 143 D C 1.455 177.836 176.300 0.135 0.000 0.964 143 D CA 1.005 55.089 54.000 0.141 0.000 0.877 143 D CB -0.410 40.447 40.800 0.095 0.000 0.924 143 D HN 0.387 nan 8.370 nan 0.000 0.515 144 L N -1.221 120.085 121.223 0.138 0.000 2.556 144 L HA 0.142 3.876 4.340 -1.010 0.000 0.226 144 L C 0.411 177.397 176.870 0.194 0.000 1.089 144 L CA -0.521 54.403 54.840 0.141 0.000 0.864 144 L CB -0.202 41.917 42.059 0.100 0.000 1.067 144 L HN -0.113 nan 8.230 nan 0.000 0.477 145 Y N 2.980 123.335 120.300 0.091 0.000 2.745 145 Y HA -0.051 3.881 4.550 -1.029 0.000 0.335 145 Y C 1.155 177.125 175.900 0.117 0.000 1.212 145 Y CA -0.497 57.673 58.100 0.117 0.000 1.535 145 Y CB 0.382 38.953 38.460 0.186 0.000 1.220 145 Y HN 0.101 nan 8.280 nan 0.000 0.531 146 S N 3.625 119.323 115.700 -0.005 0.000 2.672 146 S HA 0.566 4.429 4.470 -1.010 0.000 0.276 146 S C 1.110 175.755 174.600 0.076 0.000 1.207 146 S CA -0.512 57.709 58.200 0.034 0.000 1.002 146 S CB 1.611 64.779 63.200 -0.053 0.000 0.998 146 S HN 0.881 nan 8.310 nan 0.000 0.542 147 A N 1.014 123.905 122.820 0.117 0.000 2.125 147 A HA 0.251 3.965 4.320 -1.010 0.000 0.219 147 A C 1.544 179.198 177.584 0.115 0.000 1.156 147 A CA 1.047 53.186 52.037 0.170 0.000 0.671 147 A CB -1.102 17.980 19.000 0.136 0.000 0.794 147 A HN 1.282 nan 8.150 nan 0.000 0.459 148 G N -0.622 108.179 108.800 0.003 0.000 4.144 148 G HA2 0.390 3.744 3.960 -1.010 0.000 0.297 148 G HA3 0.390 3.744 3.960 -1.010 0.000 0.297 148 G C -0.203 174.618 174.900 -0.132 0.000 1.090 148 G CA -0.187 44.889 45.100 -0.039 0.000 0.870 148 G HN 0.298 nan 8.290 nan 0.000 0.532 149 E N 1.069 121.125 120.200 -0.239 0.000 2.558 149 E HA 0.096 3.840 4.350 -1.010 0.000 0.255 149 E C 0.244 176.683 176.600 -0.270 0.000 0.968 149 E CA 0.173 56.344 56.400 -0.381 0.000 0.939 149 E CB 0.244 29.393 29.700 -0.919 0.000 0.921 149 E HN 0.207 nan 8.360 nan 0.000 0.477 150 L N 5.716 126.809 121.223 -0.217 0.000 2.265 150 L HA 0.145 3.879 4.340 -1.010 0.000 0.288 150 L C 1.240 178.047 176.870 -0.106 0.000 1.058 150 L CA -0.553 54.203 54.840 -0.140 0.000 0.809 150 L CB 0.955 42.880 42.059 -0.223 0.000 1.179 150 L HN 0.608 nan 8.230 nan 0.000 0.429 151 V N 1.377 121.230 119.914 -0.102 0.000 3.307 151 V HA 0.230 3.744 4.120 -1.010 0.000 0.253 151 V C 0.599 176.701 176.094 0.013 0.000 1.149 151 V CA 0.235 62.465 62.300 -0.115 0.000 1.112 151 V CB -0.241 31.364 31.823 -0.363 0.000 0.777 151 V HN 0.970 nan 8.190 nan 0.000 0.464 152 R N -0.278 120.277 120.500 0.092 0.000 2.690 152 R HA 0.570 4.304 4.340 -1.010 0.000 0.269 152 R C -1.710 174.645 176.300 0.093 0.000 1.037 152 R CA -0.931 55.231 56.100 0.103 0.000 0.877 152 R CB 1.566 31.892 30.300 0.043 0.000 1.255 152 R HN 0.144 nan 8.270 nan 0.000 0.467 153 L N 1.781 122.973 121.223 -0.051 0.000 2.331 153 L HA 0.260 3.994 4.340 -1.010 0.000 0.278 153 L C 0.038 176.688 176.870 -0.368 0.000 1.106 153 L CA 0.647 55.233 54.840 -0.424 0.000 0.824 153 L CB 1.230 43.049 42.059 -0.400 0.000 1.142 153 L HN 0.923 nan 8.230 nan 0.000 0.443 154 D N 1.864 121.970 120.400 -0.490 0.000 2.725 154 D HA 0.100 4.134 4.640 -1.010 0.000 0.269 154 D C -0.215 175.809 176.300 -0.460 0.000 1.018 154 D CA 0.966 54.722 54.000 -0.406 0.000 0.956 154 D CB 0.339 40.898 40.800 -0.402 0.000 1.141 154 D HN 0.757 nan 8.370 nan 0.000 0.478 155 H N -3.076 115.616 119.070 -0.631 0.000 2.932 155 H HA 0.311 4.260 4.556 -1.012 0.000 0.307 155 H C -1.435 173.618 175.328 -0.458 0.000 1.391 155 H CA -0.844 54.795 56.048 -0.682 0.000 1.130 155 H CB 0.036 29.279 29.762 -0.864 0.000 1.836 155 H HN -0.092 nan 8.280 nan 0.000 0.522 156 F N 0.212 120.141 119.950 -0.036 0.000 2.575 156 F HA 0.475 4.396 4.527 -1.010 0.000 0.330 156 F C 0.398 176.181 175.800 -0.028 0.000 1.056 156 F CA -1.008 56.967 58.000 -0.043 0.000 0.964 156 F CB 1.450 40.505 39.000 0.091 0.000 1.258 156 F HN 0.526 nan 8.300 nan 0.000 0.484 157 N N 1.033 119.753 118.700 0.033 0.000 2.397 157 N HA 0.244 4.378 4.740 -1.010 0.000 0.291 157 N C -1.821 173.647 175.510 -0.071 0.000 1.065 157 N CA -0.412 52.534 53.050 -0.172 0.000 0.884 157 N CB 1.900 40.028 38.487 -0.598 0.000 1.551 157 N HN 0.690 nan 8.380 nan 0.000 0.487 158 Q N 1.197 120.903 119.800 -0.157 0.000 2.342 158 Q HA 0.545 4.279 4.340 -1.010 0.000 0.267 158 Q C -0.656 175.299 176.000 -0.076 0.000 1.038 158 Q CA -0.988 54.706 55.803 -0.181 0.000 0.832 158 Q CB 2.825 31.144 28.738 -0.698 0.000 1.323 158 Q HN 0.261 nan 8.270 nan 0.000 0.448 159 V N 1.633 121.614 119.914 0.112 0.000 2.394 159 V HA 0.574 4.088 4.120 -1.010 0.000 0.282 159 V C -0.112 176.088 176.094 0.177 0.000 1.031 159 V CA -0.269 62.092 62.300 0.101 0.000 0.881 159 V CB 1.549 33.443 31.823 0.117 0.000 0.982 159 V HN 0.817 nan 8.190 nan 0.000 0.451 160 T N 5.566 120.173 114.554 0.088 0.000 2.923 160 T HA 0.472 4.216 4.350 -1.010 0.000 0.311 160 T C -2.350 172.356 174.700 0.011 0.000 1.183 160 T CA -1.407 60.744 62.100 0.084 0.000 1.020 160 T CB 2.383 71.325 68.868 0.122 0.000 1.165 160 T HN 0.388 nan 8.240 nan 0.000 0.482 161 P HA 0.092 nan 4.420 nan 0.000 0.218 161 P C -0.126 177.138 177.300 -0.061 0.000 1.149 161 P CA 0.846 63.923 63.100 -0.038 0.000 0.817 161 P CB 0.211 31.881 31.700 -0.050 0.000 0.785 162 D N -0.950 119.409 120.400 -0.068 0.000 2.446 162 D HA 0.100 4.134 4.640 -1.010 0.000 0.251 162 D C 0.993 177.246 176.300 -0.078 0.000 1.137 162 D CA -0.503 53.441 54.000 -0.095 0.000 0.890 162 D CB 0.991 41.718 40.800 -0.122 0.000 1.071 162 D HN -0.294 nan 8.370 nan 0.000 0.528 163 V N 4.949 124.816 119.914 -0.079 0.000 2.358 163 V HA -0.065 3.448 4.120 -1.010 0.000 0.246 163 V C -0.889 175.191 176.094 -0.023 0.000 1.047 163 V CA 1.275 63.543 62.300 -0.054 0.000 1.035 163 V CB -0.943 30.845 31.823 -0.060 0.000 0.658 163 V HN 0.477 nan 8.190 nan 0.000 0.452 164 P HA -0.152 nan 4.420 nan 0.000 0.217 164 P C 1.742 179.097 177.300 0.091 0.000 1.150 164 P CA 1.321 64.452 63.100 0.053 0.000 0.832 164 P CB -0.058 31.666 31.700 0.040 0.000 0.787 165 R N -0.202 120.267 120.500 -0.053 0.000 2.066 165 R HA -0.064 3.670 4.340 -1.010 0.000 0.232 165 R C 2.335 178.689 176.300 0.089 0.000 1.131 165 R CA 1.935 57.996 56.100 -0.065 0.000 0.955 165 R CB -1.237 28.950 30.300 -0.188 0.000 0.851 165 R HN 0.130 nan 8.270 nan 0.000 0.432 166 G N 0.731 109.565 108.800 0.056 0.000 2.422 166 G HA2 -0.290 3.064 3.960 -1.010 0.000 0.218 166 G HA3 -0.290 3.064 3.960 -1.010 0.000 0.218 166 G C 1.515 176.498 174.900 0.138 0.000 1.146 166 G CA 0.605 45.779 45.100 0.124 0.000 0.769 166 G HN 0.320 nan 8.290 nan 0.000 0.547 167 R N 0.576 121.127 120.500 0.084 0.000 2.073 167 R HA 0.007 3.741 4.340 -1.010 0.000 0.234 167 R C 2.816 179.169 176.300 0.089 0.000 1.134 167 R CA 1.532 57.668 56.100 0.060 0.000 0.952 167 R CB -0.413 29.930 30.300 0.071 0.000 0.850 167 R HN 0.274 nan 8.270 nan 0.000 0.433 168 A N 0.230 123.155 122.820 0.173 0.000 1.930 168 A HA -0.209 3.505 4.320 -1.010 0.000 0.217 168 A C 1.999 179.684 177.584 0.168 0.000 1.175 168 A CA 1.293 53.431 52.037 0.167 0.000 0.627 168 A CB -0.845 18.316 19.000 0.268 0.000 0.815 168 A HN 0.656 nan 8.150 nan 0.000 0.443 169 Y N 0.643 120.998 120.300 0.091 0.000 2.145 169 Y HA -0.160 3.784 4.550 -1.010 0.000 0.286 169 Y C 1.794 177.724 175.900 0.049 0.000 1.145 169 Y CA 1.918 60.061 58.100 0.071 0.000 1.148 169 Y CB -0.496 37.995 38.460 0.051 0.000 0.981 169 Y HN 0.182 nan 8.280 nan 0.000 0.507 170 L N 0.169 121.155 121.223 -0.396 0.000 2.201 170 L HA -0.141 3.592 4.340 -1.010 0.000 0.212 170 L C 2.371 179.149 176.870 -0.154 0.000 1.105 170 L CA 1.401 55.931 54.840 -0.516 0.000 0.775 170 L CB -0.504 41.218 42.059 -0.562 0.000 0.913 170 L HN 0.294 nan 8.230 nan 0.000 0.440 171 E N 0.069 120.234 120.200 -0.059 0.000 2.077 171 E HA -0.221 3.523 4.350 -1.010 0.000 0.193 171 E C 1.650 178.248 176.600 -0.004 0.000 0.989 171 E CA 1.214 57.617 56.400 0.005 0.000 0.800 171 E CB -0.001 29.708 29.700 0.015 0.000 0.746 171 E HN 0.411 nan 8.360 nan 0.000 0.452 172 D N 0.634 121.032 120.400 -0.003 0.000 2.182 172 D HA -0.134 3.900 4.640 -1.010 0.000 0.201 172 D C 1.696 177.992 176.300 -0.007 0.000 0.986 172 D CA 0.737 54.756 54.000 0.032 0.000 0.847 172 D CB -0.050 40.814 40.800 0.107 0.000 0.942 172 D HN 0.147 nan 8.370 nan 0.000 0.467 173 L N -0.765 120.405 121.223 -0.089 0.000 2.610 173 L HA 0.061 3.795 4.340 -1.010 0.000 0.232 173 L C 1.406 178.213 176.870 -0.104 0.000 1.149 173 L CA 0.663 55.400 54.840 -0.171 0.000 0.872 173 L CB -0.064 41.915 42.059 -0.134 0.000 0.992 173 L HN 0.219 nan 8.230 nan 0.000 0.447 174 G N -1.007 107.763 108.800 -0.050 0.000 2.176 174 G HA2 -0.271 3.083 3.960 -1.010 0.000 0.232 174 G HA3 -0.271 3.083 3.960 -1.010 0.000 0.232 174 G C 0.089 174.900 174.900 -0.149 0.000 0.986 174 G CA -0.550 44.480 45.100 -0.117 0.000 0.643 174 G HN 0.129 nan 8.290 nan 0.000 0.522 175 F N 1.495 121.326 119.950 -0.197 0.000 2.418 175 F HA 0.658 4.578 4.527 -1.011 0.000 0.341 175 F C 1.377 177.060 175.800 -0.196 0.000 1.120 175 F CA -0.149 57.727 58.000 -0.207 0.000 1.232 175 F CB 0.733 39.635 39.000 -0.163 0.000 1.175 175 F HN -0.033 nan 8.300 nan 0.000 0.569 176 R N 0.936 121.354 120.500 -0.136 0.000 2.668 176 R HA 0.628 4.362 4.340 -1.010 0.000 0.279 176 R C -1.396 174.944 176.300 0.068 0.000 0.976 176 R CA -1.121 54.914 56.100 -0.108 0.000 0.978 176 R CB 1.913 32.062 30.300 -0.251 0.000 1.133 176 R HN 0.326 nan 8.270 nan 0.000 0.484 177 V N 2.710 122.709 119.914 0.141 0.000 2.353 177 V HA 0.003 3.517 4.120 -1.010 0.000 0.264 177 V C 1.292 177.546 176.094 0.267 0.000 1.049 177 V CA 0.135 62.566 62.300 0.218 0.000 0.896 177 V CB 0.986 32.911 31.823 0.169 0.000 1.025 177 V HN 1.007 nan 8.190 nan 0.000 0.475 178 S N 3.526 119.431 115.700 0.341 0.000 2.377 178 S HA 0.128 3.992 4.470 -1.010 0.000 0.223 178 S C 0.478 175.202 174.600 0.206 0.000 1.030 178 S CA 0.179 58.517 58.200 0.230 0.000 0.970 178 S CB 0.143 63.376 63.200 0.054 0.000 0.830 178 S HN 0.764 nan 8.310 nan 0.000 0.473 179 E N 0.938 121.279 120.200 0.236 0.000 2.383 179 E HA 0.533 4.277 4.350 -1.010 0.000 0.275 179 E C -1.936 174.880 176.600 0.360 0.000 0.918 179 E CA -0.790 55.746 56.400 0.227 0.000 0.764 179 E CB 2.012 31.751 29.700 0.064 0.000 1.252 179 E HN 0.455 nan 8.360 nan 0.000 0.449 180 D N 0.248 120.865 120.400 0.362 0.000 2.626 180 D HA 0.484 4.518 4.640 -1.010 0.000 0.278 180 D C -0.855 175.693 176.300 0.413 0.000 1.211 180 D CA -0.627 53.633 54.000 0.433 0.000 0.903 180 D CB 0.866 41.854 40.800 0.313 0.000 1.408 180 D HN 0.308 nan 8.370 nan 0.000 0.454 181 I N -0.019 120.792 120.570 0.402 0.000 2.418 181 I HA 0.385 3.949 4.170 -1.010 0.000 0.287 181 I C -0.217 176.076 176.117 0.293 0.000 1.008 181 I CA -0.624 60.867 61.300 0.320 0.000 1.104 181 I CB 1.371 39.546 38.000 0.293 0.000 1.264 181 I HN 0.131 nan 8.210 nan 0.000 0.438 182 K N 3.851 124.377 120.400 0.209 0.000 2.433 182 K HA 0.487 4.201 4.320 -1.010 0.000 0.252 182 K C -1.410 175.226 176.600 0.060 0.000 1.015 182 K CA -0.962 55.462 56.287 0.229 0.000 0.860 182 K CB 2.136 34.756 32.500 0.200 0.000 1.359 182 K HN 0.559 nan 8.250 nan 0.000 0.452 183 D N -1.103 119.372 120.400 0.126 0.000 2.487 183 D HA 0.185 4.218 4.640 -1.010 0.000 0.262 183 D C 0.423 176.787 176.300 0.107 0.000 1.130 183 D CA -0.613 53.405 54.000 0.030 0.000 1.038 183 D CB 0.709 41.567 40.800 0.096 0.000 1.142 183 D HN 0.216 nan 8.370 nan 0.000 0.575 184 S N -0.828 114.934 115.700 0.104 0.000 2.419 184 S HA -0.130 3.734 4.470 -1.010 0.000 0.235 184 S C 0.967 175.625 174.600 0.097 0.000 1.019 184 S CA 1.012 59.270 58.200 0.096 0.000 0.982 184 S CB -0.377 62.877 63.200 0.090 0.000 0.789 184 S HN 0.470 nan 8.310 nan 0.000 0.490 185 D N 0.446 120.917 120.400 0.117 0.000 2.312 185 D HA 0.081 4.115 4.640 -1.010 0.000 0.211 185 D C 1.564 177.929 176.300 0.109 0.000 0.964 185 D CA 0.959 55.024 54.000 0.108 0.000 0.877 185 D CB -0.218 40.653 40.800 0.118 0.000 0.924 185 D HN 0.523 nan 8.370 nan 0.000 0.515 186 G N 0.242 109.120 108.800 0.129 0.000 2.141 186 G HA2 -0.259 3.095 3.960 -1.010 0.000 0.231 186 G HA3 -0.259 3.095 3.960 -1.010 0.000 0.231 186 G C 0.287 175.275 174.900 0.148 0.000 0.984 186 G CA 0.122 45.296 45.100 0.124 0.000 0.660 186 G HN 0.271 nan 8.290 nan 0.000 0.525 187 V N 1.634 121.663 119.914 0.191 0.000 2.498 187 V HA 0.486 3.999 4.120 -1.010 0.000 0.279 187 V C 1.029 177.263 176.094 0.232 0.000 1.048 187 V CA 0.257 62.651 62.300 0.157 0.000 0.967 187 V CB 1.486 33.360 31.823 0.084 0.000 0.988 187 V HN 0.314 nan 8.190 nan 0.000 0.473 188 T N 5.585 120.219 114.554 0.133 0.000 2.761 188 T HA 0.229 3.973 4.350 -1.010 0.000 0.296 188 T C 0.367 175.120 174.700 0.088 0.000 0.934 188 T CA 0.188 62.398 62.100 0.184 0.000 1.091 188 T CB 0.332 69.277 68.868 0.129 0.000 0.896 188 T HN 0.559 nan 8.240 nan 0.000 0.515 189 Y N 1.576 121.924 120.300 0.081 0.000 2.503 189 Y HA 0.526 4.470 4.550 -1.010 0.000 0.277 189 Y C 1.292 177.228 175.900 0.060 0.000 1.102 189 Y CA -0.263 57.875 58.100 0.064 0.000 1.261 189 Y CB 0.373 38.872 38.460 0.065 0.000 1.096 189 Y HN 0.755 nan 8.280 nan 0.000 0.546 190 A N -0.575 122.390 122.820 0.242 0.000 2.604 190 A HA 0.871 4.585 4.320 -1.010 0.000 0.295 190 A C -1.532 176.120 177.584 0.113 0.000 1.067 190 A CA -0.171 51.913 52.037 0.080 0.000 0.683 190 A CB 0.756 19.821 19.000 0.109 0.000 1.281 190 A HN 0.160 nan 8.150 nan 0.000 0.407 191 A N 0.750 123.476 122.820 -0.158 0.000 2.520 191 A HA 0.695 4.409 4.320 -1.010 0.000 0.298 191 A C -1.604 175.848 177.584 -0.220 0.000 1.051 191 A CA -0.301 51.774 52.037 0.063 0.000 0.690 191 A CB 0.999 20.040 19.000 0.068 0.000 1.281 191 A HN 0.907 nan 8.150 nan 0.000 0.402 192 W N 2.468 123.747 121.300 -0.036 0.000 2.349 192 W HA 0.584 4.637 4.660 -1.011 0.000 0.309 192 W C -0.661 175.882 176.519 0.040 0.000 1.083 192 W CA -0.240 57.038 57.345 -0.113 0.000 1.224 192 W CB 1.734 31.027 29.460 -0.278 0.000 1.256 192 W HN 0.560 nan 8.180 nan 0.000 0.461 193 M N 3.564 123.295 119.600 0.218 0.000 2.464 193 M HA 0.314 4.188 4.480 -1.010 0.000 0.308 193 M C -0.715 175.877 176.300 0.486 0.000 1.127 193 M CA -0.708 54.774 55.300 0.304 0.000 0.913 193 M CB 2.807 35.478 32.600 0.119 0.000 1.689 193 M HN 0.468 nan 8.290 nan 0.000 0.445 194 H N -0.510 118.742 119.070 0.303 0.000 2.928 194 H HA 0.658 4.609 4.556 -1.009 0.000 0.371 194 H C -0.497 174.801 175.328 -0.050 0.000 1.186 194 H CA -1.068 55.091 56.048 0.184 0.000 1.134 194 H CB 1.787 31.603 29.762 0.091 0.000 1.824 194 H HN 0.485 nan 8.280 nan 0.000 0.554 195 R N 0.823 121.200 120.500 -0.204 0.000 2.167 195 R HA 0.103 3.837 4.340 -1.010 0.000 0.195 195 R C 0.306 176.545 176.300 -0.102 0.000 1.027 195 R CA 0.442 56.320 56.100 -0.369 0.000 1.114 195 R CB 0.008 29.976 30.300 -0.555 0.000 1.075 195 R HN 0.804 nan 8.270 nan 0.000 0.538 196 K N 1.108 121.507 120.400 -0.001 0.000 2.140 196 K HA 0.123 3.837 4.320 -1.010 0.000 0.237 196 K C 0.079 176.750 176.600 0.119 0.000 1.045 196 K CA -0.206 56.106 56.287 0.042 0.000 0.896 196 K CB 0.422 32.933 32.500 0.018 0.000 1.122 196 K HN -0.125 nan 8.250 nan 0.000 0.503 197 Q N 0.828 120.669 119.800 0.067 0.000 2.247 197 Q HA 0.033 3.767 4.340 -1.010 0.000 0.234 197 Q C -0.227 175.733 176.000 -0.068 0.000 0.899 197 Q CA -0.094 55.709 55.803 -0.000 0.000 0.951 197 Q CB 0.029 28.816 28.738 0.082 0.000 1.057 197 Q HN 0.720 nan 8.270 nan 0.000 0.444 198 T N -5.299 109.205 114.554 -0.084 0.000 2.841 198 T HA 0.287 4.031 4.350 -1.010 0.000 0.276 198 T C 1.211 175.748 174.700 -0.271 0.000 1.003 198 T CA -0.749 61.277 62.100 -0.122 0.000 0.995 198 T CB 0.872 69.740 68.868 0.000 0.000 1.260 198 T HN -0.126 nan 8.240 nan 0.000 0.581 199 V N 1.444 121.228 119.914 -0.217 0.000 2.490 199 V HA 0.067 3.581 4.120 -1.010 0.000 0.250 199 V C 0.991 177.139 176.094 0.090 0.000 1.061 199 V CA 2.023 64.189 62.300 -0.223 0.000 1.064 199 V CB -1.488 30.219 31.823 -0.194 0.000 0.670 199 V HN 1.102 nan 8.190 nan 0.000 0.461 200 H N -3.417 115.636 119.070 -0.029 0.000 3.024 200 H HA 0.344 4.293 4.556 -1.011 0.000 0.324 200 H C -0.560 174.805 175.328 0.062 0.000 1.347 200 H CA -0.912 55.188 56.048 0.087 0.000 1.182 200 H CB 0.853 30.668 29.762 0.089 0.000 1.889 200 H HN -0.072 nan 8.280 nan 0.000 0.528 201 D N 0.015 120.548 120.400 0.222 0.000 2.431 201 D HA 0.065 4.099 4.640 -1.010 0.000 0.227 201 D C 0.096 176.436 176.300 0.067 0.000 1.030 201 D CA 0.935 54.986 54.000 0.084 0.000 0.897 201 D CB 1.422 42.378 40.800 0.259 0.000 1.058 201 D HN 0.481 nan 8.370 nan 0.000 0.500 202 T N -0.534 114.141 114.554 0.201 0.000 2.843 202 T HA 0.638 4.382 4.350 -1.010 0.000 0.302 202 T C -1.914 172.808 174.700 0.038 0.000 1.232 202 T CA -0.537 61.639 62.100 0.126 0.000 1.009 202 T CB 2.010 70.958 68.868 0.134 0.000 1.254 202 T HN -0.008 nan 8.240 nan 0.000 0.504 203 A N 2.373 125.129 122.820 -0.106 0.000 2.498 203 A HA 0.871 4.585 4.320 -1.010 0.000 0.298 203 A C -1.741 175.605 177.584 -0.397 0.000 1.075 203 A CA -0.666 51.129 52.037 -0.403 0.000 0.714 203 A CB 1.339 19.918 19.000 -0.703 0.000 1.299 203 A HN 0.771 nan 8.150 nan 0.000 0.407 204 L N 1.286 122.235 121.223 -0.457 0.000 2.341 204 L HA 0.607 4.341 4.340 -1.010 0.000 0.278 204 L C -0.401 176.275 176.870 -0.324 0.000 1.005 204 L CA -0.395 54.254 54.840 -0.318 0.000 0.818 204 L CB 2.304 44.233 42.059 -0.215 0.000 1.259 204 L HN 0.752 nan 8.230 nan 0.000 0.418 205 T N 1.177 115.597 114.554 -0.225 0.000 2.856 205 T HA 0.473 4.217 4.350 -1.010 0.000 0.283 205 T C 0.235 174.907 174.700 -0.047 0.000 1.008 205 T CA -0.557 61.454 62.100 -0.147 0.000 0.997 205 T CB 1.880 70.619 68.868 -0.214 0.000 0.992 205 T HN 0.700 nan 8.240 nan 0.000 0.454 206 G N 0.579 109.389 108.800 0.015 0.000 2.403 206 G HA2 0.594 3.948 3.960 -1.010 0.000 0.259 206 G HA3 0.594 3.948 3.960 -1.010 0.000 0.259 206 G C 0.137 175.066 174.900 0.049 0.000 1.244 206 G CA 0.057 45.168 45.100 0.019 0.000 0.849 206 G HN 1.038 nan 8.290 nan 0.000 0.532 207 G N 1.266 110.085 108.800 0.032 0.000 2.327 207 G HA2 0.236 3.589 3.960 -1.010 0.000 0.291 207 G HA3 0.236 3.589 3.960 -1.010 0.000 0.291 207 G C -1.106 173.809 174.900 0.026 0.000 1.290 207 G CA -1.110 44.018 45.100 0.046 0.000 0.857 207 G HN 0.653 nan 8.290 nan 0.000 0.520 208 N N 0.570 119.286 118.700 0.025 0.000 2.475 208 N HA 0.550 4.684 4.740 -1.010 0.000 0.267 208 N C 0.478 175.990 175.510 0.004 0.000 1.169 208 N CA 0.991 54.043 53.050 0.004 0.000 0.947 208 N CB 1.435 39.923 38.487 0.001 0.000 1.061 208 N HN 1.182 nan 8.380 nan 0.000 0.466 209 G N 1.215 110.001 108.800 -0.024 0.000 2.619 209 G HA2 0.414 3.768 3.960 -1.010 0.000 0.305 209 G HA3 0.414 3.768 3.960 -1.010 0.000 0.305 209 G C -3.182 171.638 174.900 -0.134 0.000 1.330 209 G CA -0.813 44.259 45.100 -0.046 0.000 0.789 209 G HN 0.301 nan 8.290 nan 0.000 0.487 210 P HA 0.302 nan 4.420 nan 0.000 0.271 210 P C -0.808 176.354 177.300 -0.230 0.000 1.220 210 P CA 0.259 63.069 63.100 -0.484 0.000 0.768 210 P CB 1.073 32.037 31.700 -1.227 0.000 0.848 211 R N 2.299 122.838 120.500 0.066 0.000 2.707 211 R HA 0.482 4.215 4.340 -1.010 0.000 0.272 211 R C -0.336 176.179 176.300 0.359 0.000 1.011 211 R CA -1.099 55.100 56.100 0.165 0.000 0.893 211 R CB 2.026 32.376 30.300 0.083 0.000 1.233 211 R HN 0.456 nan 8.270 nan 0.000 0.464 212 M N 3.854 123.636 119.600 0.303 0.000 2.105 212 M HA 0.092 3.965 4.480 -1.010 0.000 0.350 212 M C 0.547 176.937 176.300 0.151 0.000 1.308 212 M CA 0.376 55.859 55.300 0.305 0.000 1.108 212 M CB 0.498 33.201 32.600 0.171 0.000 1.622 212 M HN 0.752 nan 8.290 nan 0.000 0.468 213 H N 5.276 124.369 119.070 0.038 0.000 2.355 213 H HA 0.063 4.012 4.556 -1.011 0.000 0.303 213 H C -0.303 175.077 175.328 0.087 0.000 1.061 213 H CA 1.634 57.659 56.048 -0.039 0.000 1.368 213 H CB 0.539 30.214 29.762 -0.145 0.000 1.412 213 H HN 0.775 nan 8.280 nan 0.000 0.523 214 H N -2.584 116.593 119.070 0.180 0.000 2.950 214 H HA 0.318 4.268 4.556 -1.009 0.000 0.307 214 H C -1.764 173.671 175.328 0.179 0.000 1.403 214 H CA -0.597 55.554 56.048 0.172 0.000 1.145 214 H CB 0.903 30.851 29.762 0.311 0.000 1.844 214 H HN 0.069 nan 8.280 nan 0.000 0.515 215 V N 0.566 120.635 119.914 0.258 0.000 2.680 215 V HA 0.832 4.346 4.120 -1.010 0.000 0.309 215 V C -0.733 175.390 176.094 0.049 0.000 1.052 215 V CA 0.057 62.419 62.300 0.103 0.000 0.908 215 V CB 1.094 32.951 31.823 0.056 0.000 1.001 215 V HN 1.184 nan 8.190 nan 0.000 0.431 216 A N 5.664 128.274 122.820 -0.351 0.000 2.371 216 A HA 0.910 4.624 4.320 -1.010 0.000 0.311 216 A C -1.385 175.865 177.584 -0.557 0.000 1.068 216 A CA -0.462 51.328 52.037 -0.412 0.000 0.744 216 A CB 1.175 19.587 19.000 -0.979 0.000 1.239 216 A HN 0.753 nan 8.150 nan 0.000 0.435 217 F N 0.764 120.639 119.950 -0.124 0.000 2.538 217 F HA 0.704 4.623 4.527 -1.013 0.000 0.325 217 F C 0.705 176.492 175.800 -0.021 0.000 1.066 217 F CA -0.211 57.742 58.000 -0.079 0.000 0.946 217 F CB 2.349 41.328 39.000 -0.034 0.000 1.199 217 F HN 0.743 nan 8.300 nan 0.000 0.473 218 A N 0.842 123.772 122.820 0.183 0.000 2.306 218 A HA 0.803 4.517 4.320 -1.010 0.000 0.330 218 A C -0.289 177.360 177.584 0.108 0.000 1.146 218 A CA -0.383 51.767 52.037 0.188 0.000 0.827 218 A CB 0.812 19.919 19.000 0.178 0.000 1.178 218 A HN 0.764 nan 8.150 nan 0.000 0.490 219 T N -1.962 112.651 114.554 0.098 0.000 2.927 219 T HA 0.516 4.260 4.350 -1.010 0.000 0.286 219 T C 0.611 175.340 174.700 0.048 0.000 1.040 219 T CA -0.237 61.864 62.100 0.003 0.000 1.010 219 T CB 0.800 69.683 68.868 0.025 0.000 1.177 219 T HN 0.617 nan 8.240 nan 0.000 0.546 220 H N -0.215 118.919 119.070 0.108 0.000 2.372 220 H HA 0.242 4.185 4.556 -1.023 0.000 0.301 220 H C 0.721 176.079 175.328 0.050 0.000 1.065 220 H CA 0.752 56.869 56.048 0.115 0.000 1.364 220 H CB 0.395 30.266 29.762 0.180 0.000 1.406 220 H HN 0.579 nan 8.280 nan 0.000 0.521 221 E N -0.484 119.762 120.200 0.077 0.000 2.410 221 E HA 0.195 3.939 4.350 -1.010 0.000 0.269 221 E C 0.126 176.633 176.600 -0.156 0.000 0.937 221 E CA -0.667 55.691 56.400 -0.069 0.000 0.793 221 E CB 2.001 31.627 29.700 -0.123 0.000 1.314 221 E HN 0.069 nan 8.360 nan 0.000 0.447 222 K N 0.266 120.579 120.400 -0.146 0.000 2.097 222 K HA -0.176 3.538 4.320 -1.010 0.000 0.206 222 K C 1.923 178.482 176.600 -0.067 0.000 1.049 222 K CA 1.787 57.959 56.287 -0.192 0.000 0.933 222 K CB -0.329 31.824 32.500 -0.577 0.000 0.717 222 K HN 0.514 nan 8.250 nan 0.000 0.442 223 H N 0.351 119.432 119.070 0.018 0.000 2.489 223 H HA 0.023 4.592 4.556 0.022 0.000 0.293 223 H C 1.442 176.831 175.328 0.101 0.000 1.066 223 H CA 1.235 57.318 56.048 0.058 0.000 1.305 223 H CB -0.308 29.481 29.762 0.046 0.000 1.386 223 H HN 0.161 nan 8.280 nan 0.000 0.551 224 N N 0.810 119.356 118.700 -0.256 0.000 2.188 224 N HA -0.097 4.037 4.740 -1.010 0.000 0.184 224 N C 1.832 177.366 175.510 0.041 0.000 1.018 224 N CA 1.498 54.521 53.050 -0.045 0.000 0.858 224 N CB 0.052 38.492 38.487 -0.078 0.000 0.989 224 N HN 0.456 nan 8.380 nan 0.000 0.426 225 I N 1.232 121.856 120.570 0.090 0.000 2.286 225 I HA -0.167 3.397 4.170 -1.010 0.000 0.245 225 I C 2.140 178.337 176.117 0.133 0.000 1.104 225 I CA 0.737 62.115 61.300 0.130 0.000 1.397 225 I CB -0.131 38.010 38.000 0.235 0.000 1.072 225 I HN 0.011 nan 8.210 nan 0.000 0.417 226 I N 0.528 121.208 120.570 0.185 0.000 2.226 226 I HA -0.329 3.235 4.170 -1.010 0.000 0.245 226 I C 2.680 178.861 176.117 0.107 0.000 1.100 226 I CA 1.347 62.742 61.300 0.159 0.000 1.374 226 I CB -0.386 37.720 38.000 0.177 0.000 1.057 226 I HN 0.298 nan 8.210 nan 0.000 0.413 227 Q N 1.712 121.577 119.800 0.107 0.000 2.135 227 Q HA -0.201 3.533 4.340 -1.010 0.000 0.204 227 Q C 1.961 177.986 176.000 0.041 0.000 0.981 227 Q CA 1.894 57.745 55.803 0.080 0.000 0.856 227 Q CB -0.444 28.352 28.738 0.097 0.000 0.902 227 Q HN 0.540 nan 8.270 nan 0.000 0.425 228 I N -0.456 120.130 120.570 0.027 0.000 2.226 228 I HA -0.365 3.199 4.170 -1.010 0.000 0.245 228 I C 2.253 178.374 176.117 0.008 0.000 1.100 228 I CA 0.994 62.289 61.300 -0.008 0.000 1.374 228 I CB -0.411 37.574 38.000 -0.025 0.000 1.057 228 I HN 0.339 nan 8.210 nan 0.000 0.413 229 C N 0.576 119.895 119.300 0.032 0.000 2.432 229 C HA -0.177 3.677 4.460 -1.010 0.000 0.277 229 C C 2.493 177.505 174.990 0.037 0.000 1.249 229 C CA 0.749 59.791 59.018 0.039 0.000 1.725 229 C CB -1.025 26.745 27.740 0.050 0.000 2.028 229 C HN 0.525 nan 8.230 nan 0.000 0.477 230 D N 0.565 120.989 120.400 0.041 0.000 2.104 230 D HA -0.161 3.872 4.640 -1.010 0.000 0.194 230 D C 2.133 178.448 176.300 0.025 0.000 0.994 230 D CA 1.318 55.340 54.000 0.036 0.000 0.830 230 D CB -0.492 40.333 40.800 0.043 0.000 0.959 230 D HN 0.557 nan 8.370 nan 0.000 0.452 231 K N 0.103 120.512 120.400 0.016 0.000 2.057 231 K HA -0.072 3.642 4.320 -1.010 0.000 0.207 231 K C 2.200 178.802 176.600 0.003 0.000 1.049 231 K CA 0.833 57.122 56.287 0.002 0.000 0.931 231 K CB -0.041 32.449 32.500 -0.018 0.000 0.714 231 K HN 0.056 nan 8.250 nan 0.000 0.440 232 M N -0.163 119.442 119.600 0.009 0.000 2.229 232 M HA -0.065 3.809 4.480 -1.010 0.000 0.264 232 M C 2.173 178.490 176.300 0.029 0.000 1.063 232 M CA 1.601 56.915 55.300 0.024 0.000 1.114 232 M CB -0.231 32.394 32.600 0.041 0.000 1.387 232 M HN 0.383 nan 8.290 nan 0.000 0.420 233 G N -0.079 108.737 108.800 0.028 0.000 2.402 233 G HA2 -0.100 3.254 3.960 -1.010 0.000 0.216 233 G HA3 -0.100 3.254 3.960 -1.010 0.000 0.216 233 G C 1.616 176.529 174.900 0.021 0.000 1.162 233 G CA 0.843 45.959 45.100 0.027 0.000 0.777 233 G HN 0.527 nan 8.290 nan 0.000 0.539 234 A N 0.392 123.223 122.820 0.018 0.000 1.969 234 A HA 0.192 3.906 4.320 -1.010 0.000 0.218 234 A C 2.220 179.811 177.584 0.013 0.000 1.169 234 A CA 0.850 52.896 52.037 0.014 0.000 0.635 234 A CB -0.264 18.744 19.000 0.012 0.000 0.810 234 A HN 0.350 nan 8.150 nan 0.000 0.445 235 L N -2.427 118.804 121.223 0.014 0.000 2.591 235 L HA 0.123 3.856 4.340 -1.010 0.000 0.228 235 L C 0.811 177.693 176.870 0.019 0.000 1.133 235 L CA -0.116 54.733 54.840 0.014 0.000 0.880 235 L CB 0.053 42.120 42.059 0.014 0.000 1.033 235 L HN 0.245 nan 8.230 nan 0.000 0.450 236 R N 0.069 120.581 120.500 0.020 0.000 3.776 236 R HA -0.170 3.564 4.340 -1.010 0.000 0.312 236 R C 0.370 176.685 176.300 0.024 0.000 1.181 236 R CA 1.024 57.136 56.100 0.020 0.000 0.836 236 R CB -2.365 27.944 30.300 0.015 0.000 1.324 236 R HN 0.622 nan 8.270 nan 0.000 0.501 237 I N -3.431 117.159 120.570 0.033 0.000 3.654 237 I HA 0.264 3.828 4.170 -1.010 0.000 0.337 237 I C 1.318 177.464 176.117 0.047 0.000 1.568 237 I CA 0.225 61.549 61.300 0.040 0.000 1.115 237 I CB 0.847 38.884 38.000 0.061 0.000 1.300 237 I HN 0.098 nan 8.210 nan 0.000 0.471 238 S N 0.418 116.142 115.700 0.040 0.000 2.474 238 S HA -0.224 3.640 4.470 -1.010 0.000 0.235 238 S C 1.301 175.927 174.600 0.044 0.000 0.997 238 S CA 1.353 59.580 58.200 0.045 0.000 0.949 238 S CB -0.831 62.392 63.200 0.039 0.000 0.766 238 S HN 0.776 nan 8.310 nan 0.000 0.517 239 D N 0.827 121.247 120.400 0.034 0.000 2.350 239 D HA -0.074 3.960 4.640 -1.010 0.000 0.216 239 D C 1.741 178.058 176.300 0.028 0.000 0.968 239 D CA 0.328 54.345 54.000 0.028 0.000 0.894 239 D CB -0.089 40.721 40.800 0.016 0.000 0.909 239 D HN 0.175 nan 8.370 nan 0.000 0.520 240 R N 0.229 120.750 120.500 0.034 0.000 2.310 240 R HA 0.284 4.018 4.340 -1.010 0.000 0.202 240 R C 0.132 176.477 176.300 0.075 0.000 0.933 240 R CA -0.189 55.929 56.100 0.030 0.000 1.054 240 R CB -0.357 29.953 30.300 0.016 0.000 0.985 240 R HN 0.375 nan 8.270 nan 0.000 0.489 241 I N 1.165 121.785 120.570 0.084 0.000 2.312 241 I HA 0.053 3.617 4.170 -1.010 0.000 0.291 241 I C 1.598 177.783 176.117 0.113 0.000 1.031 241 I CA -0.007 61.356 61.300 0.106 0.000 1.293 241 I CB 1.324 39.377 38.000 0.088 0.000 1.403 241 I HN 0.084 nan 8.210 nan 0.000 0.484 242 E N 6.549 126.842 120.200 0.155 0.000 2.099 242 E HA 0.102 3.846 4.350 -1.010 0.000 0.191 242 E C 0.677 177.389 176.600 0.187 0.000 0.962 242 E CA 0.287 56.786 56.400 0.164 0.000 0.826 242 E CB 0.670 30.486 29.700 0.194 0.000 0.788 242 E HN 0.552 nan 8.360 nan 0.000 0.461 243 R N -0.919 119.734 120.500 0.256 0.000 2.535 243 R HA 0.441 4.175 4.340 -1.010 0.000 0.274 243 R C -0.912 175.566 176.300 0.296 0.000 1.090 243 R CA 0.340 56.590 56.100 0.250 0.000 0.930 243 R CB 1.679 32.108 30.300 0.215 0.000 1.223 243 R HN 0.302 nan 8.270 nan 0.000 0.441 244 G N 3.307 112.195 108.800 0.147 0.000 2.549 244 G HA2 -0.130 3.224 3.960 -1.010 0.000 0.404 244 G HA3 -0.130 3.224 3.960 -1.010 0.000 0.404 244 G C -2.775 172.075 174.900 -0.083 0.000 1.292 244 G CA -0.663 44.383 45.100 -0.091 0.000 0.935 244 G HN 0.550 nan 8.290 nan 0.000 0.512 245 P HA 0.567 nan 4.420 nan 0.000 0.275 245 P C 0.420 177.302 177.300 -0.696 0.000 1.228 245 P CA 0.845 63.617 63.100 -0.547 0.000 0.786 245 P CB 1.450 32.907 31.700 -0.406 0.000 0.927 246 G N 0.984 108.828 108.800 -1.593 0.000 2.749 246 G HA2 0.557 3.911 3.960 -1.010 0.000 0.300 246 G HA3 0.557 3.911 3.960 -1.010 0.000 0.300 246 G C -1.547 172.242 174.900 -1.852 0.000 1.352 246 G CA -0.822 43.339 45.100 -1.565 0.000 0.789 246 G HN 0.592 nan 8.290 nan 0.000 0.509 247 R N 0.077 119.613 120.500 -1.607 0.000 2.387 247 R HA 0.488 4.222 4.340 -1.010 0.000 0.314 247 R C -0.619 175.512 176.300 -0.281 0.000 0.958 247 R CA -0.607 54.999 56.100 -0.822 0.000 0.846 247 R CB 0.212 30.008 30.300 -0.839 0.000 1.147 247 R HN 0.539 nan 8.270 nan 0.000 0.447 248 H N 2.329 121.392 119.070 -0.011 0.000 2.629 248 H HA 0.176 4.126 4.556 -1.009 0.000 0.357 248 H C 0.895 176.111 175.328 -0.186 0.000 1.121 248 H CA 0.829 56.818 56.048 -0.099 0.000 1.406 248 H CB 1.816 31.481 29.762 -0.160 0.000 1.456 248 H HN 0.907 nan 8.280 nan 0.000 0.579 249 G N 2.434 111.173 108.800 -0.103 0.000 2.499 249 G HA2 -0.088 3.266 3.960 -1.010 0.000 0.213 249 G HA3 -0.088 3.266 3.960 -1.010 0.000 0.213 249 G C 0.251 174.873 174.900 -0.463 0.000 1.230 249 G CA -0.037 44.938 45.100 -0.208 0.000 0.813 249 G HN 0.447 nan 8.290 nan 0.000 0.542 250 V N 2.033 121.383 119.914 -0.941 0.000 2.557 250 V HA 0.263 3.777 4.120 -1.010 0.000 0.301 250 V C 1.467 177.224 176.094 -0.561 0.000 1.026 250 V CA 1.544 63.322 62.300 -0.870 0.000 1.137 250 V CB 0.511 31.469 31.823 -1.441 0.000 0.917 250 V HN 1.324 nan 8.190 nan 0.000 0.484 251 S N 2.955 118.486 115.700 -0.282 0.000 2.000 251 S HA -0.358 3.506 4.470 -1.010 0.000 0.243 251 S C 1.132 175.756 174.600 0.040 0.000 1.092 251 S CA 1.224 59.350 58.200 -0.123 0.000 1.426 251 S CB -2.064 61.008 63.200 -0.214 0.000 1.779 251 S HN 1.611 nan 8.310 nan 0.000 0.565 252 N N 0.707 119.394 118.700 -0.022 0.000 2.863 252 N HA -0.251 3.883 4.740 -1.010 0.000 0.245 252 N C 0.115 175.584 175.510 -0.068 0.000 1.001 252 N CA 0.894 53.904 53.050 -0.067 0.000 0.901 252 N CB -1.643 36.838 38.487 -0.011 0.000 1.124 252 N HN 1.766 nan 8.380 nan 0.000 0.582 253 A N 0.682 123.444 122.820 -0.096 0.000 2.371 253 A HA 0.436 4.150 4.320 -1.010 0.000 0.257 253 A C -0.113 177.422 177.584 -0.081 0.000 1.089 253 A CA -0.218 51.663 52.037 -0.259 0.000 0.794 253 A CB 0.180 18.601 19.000 -0.965 0.000 1.029 253 A HN 0.332 nan 8.150 nan 0.000 0.488 254 F N 3.201 123.014 119.950 -0.229 0.000 2.427 254 F HA 0.539 4.478 4.527 -0.980 0.000 0.352 254 F C -0.210 175.480 175.800 -0.184 0.000 1.100 254 F CA -0.163 57.698 58.000 -0.231 0.000 1.191 254 F CB 0.442 39.359 39.000 -0.137 0.000 1.128 254 F HN 0.612 nan 8.300 nan 0.000 0.533 255 Y N 4.767 124.555 120.300 -0.854 0.000 2.644 255 Y HA 0.812 4.759 4.550 -1.004 0.000 0.338 255 Y C -2.340 173.202 175.900 -0.596 0.000 1.119 255 Y CA -2.090 55.654 58.100 -0.592 0.000 1.060 255 Y CB 1.217 39.297 38.460 -0.635 0.000 1.294 255 Y HN 0.673 nan 8.280 nan 0.000 0.472 256 L N 1.846 122.956 121.223 -0.188 0.000 2.565 256 L HA 0.574 4.308 4.340 -1.010 0.000 0.261 256 L C -2.469 174.330 176.870 -0.119 0.000 0.932 256 L CA -0.870 53.901 54.840 -0.116 0.000 0.878 256 L CB 1.891 43.888 42.059 -0.105 0.000 1.333 256 L HN 0.712 nan 8.230 nan 0.000 0.409 257 Y N 5.538 125.967 120.300 0.214 0.000 2.341 257 Y HA 0.748 4.695 4.550 -1.005 0.000 0.338 257 Y C 0.253 176.249 175.900 0.160 0.000 0.965 257 Y CA -0.614 57.608 58.100 0.204 0.000 1.108 257 Y CB 1.662 40.294 38.460 0.286 0.000 1.180 257 Y HN 0.590 nan 8.280 nan 0.000 0.458 258 I N 0.780 121.520 120.570 0.283 0.000 3.002 258 I HA 0.704 4.268 4.170 -1.010 0.000 0.310 258 I C -1.545 174.682 176.117 0.183 0.000 1.087 258 I CA -1.337 60.097 61.300 0.222 0.000 1.017 258 I CB 2.507 40.647 38.000 0.233 0.000 1.226 258 I HN 0.399 nan 8.210 nan 0.000 0.443 259 L N 2.819 124.088 121.223 0.078 0.000 2.322 259 L HA 0.423 4.157 4.340 -1.010 0.000 0.281 259 L C -0.441 176.205 176.870 -0.373 0.000 1.014 259 L CA -0.779 54.024 54.840 -0.062 0.000 0.815 259 L CB 1.632 43.648 42.059 -0.071 0.000 1.247 259 L HN 0.717 nan 8.230 nan 0.000 0.421 260 D N 3.201 123.331 120.400 -0.450 0.000 2.433 260 D HA 0.189 4.223 4.640 -1.010 0.000 0.255 260 D C -2.084 173.842 176.300 -0.623 0.000 1.226 260 D CA -1.931 51.473 54.000 -0.994 0.000 1.015 260 D CB 0.408 40.908 40.800 -0.499 0.000 1.091 260 D HN 0.139 nan 8.370 nan 0.000 0.527 261 P HA -0.055 nan 4.420 nan 0.000 0.221 261 P C 0.302 177.474 177.300 -0.213 0.000 1.145 261 P CA 1.109 64.031 63.100 -0.295 0.000 0.795 261 P CB 0.155 31.742 31.700 -0.189 0.000 0.775 262 D N -2.180 118.085 120.400 -0.225 0.000 2.349 262 D HA 0.136 4.170 4.640 -1.010 0.000 0.214 262 D C 1.400 177.480 176.300 -0.368 0.000 1.063 262 D CA 0.663 54.494 54.000 -0.282 0.000 0.847 262 D CB 0.227 40.817 40.800 -0.350 0.000 0.933 262 D HN 0.132 nan 8.370 nan 0.000 0.513 263 G N 1.365 109.985 108.800 -0.299 0.000 2.175 263 G HA2 -0.215 3.139 3.960 -1.010 0.000 0.244 263 G HA3 -0.215 3.139 3.960 -1.010 0.000 0.244 263 G C 0.275 175.056 174.900 -0.198 0.000 0.982 263 G CA -0.355 44.603 45.100 -0.238 0.000 0.641 263 G HN 0.366 nan 8.290 nan 0.000 0.527 264 H N 0.430 119.460 119.070 -0.067 0.000 2.848 264 H HA 0.322 4.272 4.556 -1.011 0.000 0.341 264 H C 0.953 176.283 175.328 0.003 0.000 1.060 264 H CA 0.271 56.305 56.048 -0.024 0.000 1.444 264 H CB 0.764 30.545 29.762 0.031 0.000 1.446 264 H HN 0.439 nan 8.280 nan 0.000 0.583 265 R N 3.479 124.066 120.500 0.143 0.000 2.297 265 R HA 0.267 4.001 4.340 -1.010 0.000 0.308 265 R C -0.776 175.684 176.300 0.267 0.000 1.029 265 R CA -0.575 55.611 56.100 0.143 0.000 0.929 265 R CB 0.307 30.604 30.300 -0.004 0.000 1.046 265 R HN 0.425 nan 8.270 nan 0.000 0.461 266 I N 3.673 124.422 120.570 0.297 0.000 2.406 266 I HA 0.265 3.829 4.170 -1.010 0.000 0.290 266 I C -0.094 176.189 176.117 0.278 0.000 0.999 266 I CA -0.552 60.947 61.300 0.333 0.000 1.124 266 I CB 1.609 39.818 38.000 0.347 0.000 1.289 266 I HN 0.740 nan 8.210 nan 0.000 0.441 267 E N 6.363 126.697 120.200 0.223 0.000 2.204 267 E HA 0.540 4.284 4.350 -1.010 0.000 0.276 267 E C -1.373 175.273 176.600 0.077 0.000 0.974 267 E CA -0.649 55.742 56.400 -0.014 0.000 0.815 267 E CB 1.663 31.267 29.700 -0.161 0.000 1.119 267 E HN 0.322 nan 8.360 nan 0.000 0.393 268 I N 4.273 124.868 120.570 0.041 0.000 2.433 268 I HA 0.351 3.915 4.170 -1.010 0.000 0.292 268 I C -0.854 175.375 176.117 0.186 0.000 1.001 268 I CA -0.726 60.650 61.300 0.126 0.000 1.119 268 I CB 0.824 38.869 38.000 0.075 0.000 1.289 268 I HN 0.609 nan 8.210 nan 0.000 0.438 269 Y N 4.172 124.522 120.300 0.083 0.000 2.562 269 Y HA 0.668 4.612 4.550 -1.010 0.000 0.345 269 Y C -0.733 175.263 175.900 0.160 0.000 1.045 269 Y CA -0.390 57.795 58.100 0.142 0.000 1.028 269 Y CB 2.257 40.838 38.460 0.202 0.000 1.297 269 Y HN 0.649 nan 8.280 nan 0.000 0.463 270 T N 4.103 118.740 114.554 0.138 0.000 2.942 270 T HA 0.330 4.074 4.350 -1.010 0.000 0.327 270 T C -1.739 172.964 174.700 0.004 0.000 1.360 270 T CA -0.288 61.907 62.100 0.157 0.000 1.055 270 T CB 1.230 70.203 68.868 0.174 0.000 1.261 270 T HN 0.819 nan 8.240 nan 0.000 0.485 271 Q N 1.686 121.530 119.800 0.073 0.000 2.451 271 Q HA -0.130 3.604 4.340 -1.010 0.000 0.292 271 Q C -0.635 175.380 176.000 0.026 0.000 1.390 271 Q CA 1.006 56.844 55.803 0.057 0.000 0.753 271 Q CB -1.176 27.592 28.738 0.050 0.000 1.128 271 Q HN 0.844 nan 8.270 nan 0.000 0.402 272 D N -0.349 120.084 120.400 0.055 0.000 2.496 272 D HA 0.451 4.485 4.640 -1.010 0.000 0.283 272 D C 0.305 176.675 176.300 0.117 0.000 1.214 272 D CA -0.151 53.876 54.000 0.044 0.000 1.089 272 D CB 0.245 41.051 40.800 0.012 0.000 1.141 272 D HN 0.255 nan 8.370 nan 0.000 0.580 273 Y N -3.612 116.734 120.300 0.078 0.000 2.659 273 Y HA 0.516 4.459 4.550 -1.013 0.000 0.333 273 Y C -0.692 175.277 175.900 0.114 0.000 1.064 273 Y CA -2.024 56.130 58.100 0.090 0.000 1.141 273 Y CB 0.323 38.813 38.460 0.051 0.000 1.316 273 Y HN 0.372 nan 8.280 nan 0.000 0.509 274 Y N 1.808 122.233 120.300 0.209 0.000 2.465 274 Y HA 0.324 4.266 4.550 -1.012 0.000 0.331 274 Y C 0.837 176.818 175.900 0.136 0.000 1.102 274 Y CA 0.513 58.681 58.100 0.114 0.000 1.358 274 Y CB 1.089 39.615 38.460 0.110 0.000 1.213 274 Y HN 0.843 nan 8.280 nan 0.000 0.525 275 T N 0.485 114.669 114.554 -0.615 0.000 3.145 275 T HA 0.208 3.952 4.350 -1.010 0.000 0.281 275 T C 1.523 175.884 174.700 -0.564 0.000 1.003 275 T CA 0.163 61.958 62.100 -0.508 0.000 0.901 275 T CB -0.012 68.491 68.868 -0.609 0.000 1.112 275 T HN 0.736 nan 8.240 nan 0.000 0.535 276 G N 1.226 109.307 108.800 -1.198 0.000 2.471 276 G HA2 -0.010 3.344 3.960 -1.010 0.000 0.219 276 G HA3 -0.010 3.344 3.960 -1.010 0.000 0.219 276 G C 0.268 175.065 174.900 -0.171 0.000 1.125 276 G CA 0.068 44.855 45.100 -0.521 0.000 0.775 276 G HN 0.451 nan 8.290 nan 0.000 0.548 277 D N 0.227 120.525 120.400 -0.170 0.000 2.382 277 D HA 0.190 4.224 4.640 -1.010 0.000 0.240 277 D C -0.767 175.552 176.300 0.032 0.000 1.146 277 D CA -1.790 52.249 54.000 0.065 0.000 0.897 277 D CB 1.450 42.340 40.800 0.149 0.000 1.197 277 D HN 0.013 nan 8.370 nan 0.000 0.432 278 P HA -0.115 nan 4.420 nan 0.000 0.220 278 P C 0.083 177.400 177.300 0.029 0.000 1.148 278 P CA 1.110 64.227 63.100 0.028 0.000 0.803 278 P CB 0.243 31.959 31.700 0.026 0.000 0.782 279 D N -1.914 118.508 120.400 0.037 0.000 2.559 279 D HA 0.038 4.072 4.640 -1.010 0.000 0.234 279 D C 0.101 176.426 176.300 0.043 0.000 1.226 279 D CA -1.051 52.970 54.000 0.036 0.000 0.830 279 D CB -1.587 39.231 40.800 0.031 0.000 1.028 279 D HN -0.070 nan 8.370 nan 0.000 0.492 280 N N 2.213 120.943 118.700 0.048 0.000 2.217 280 N HA -0.003 4.130 4.740 -1.010 0.000 0.268 280 N C -2.295 173.253 175.510 0.062 0.000 1.290 280 N CA -0.479 52.603 53.050 0.054 0.000 0.831 280 N CB 0.391 38.910 38.487 0.052 0.000 1.057 280 N HN -0.012 nan 8.380 nan 0.000 0.481 281 P HA 0.070 nan 4.420 nan 0.000 0.271 281 P C -0.747 176.584 177.300 0.052 0.000 1.226 281 P CA -0.037 63.083 63.100 0.033 0.000 0.765 281 P CB 0.612 32.313 31.700 0.001 0.000 0.835 282 T N 4.368 118.958 114.554 0.059 0.000 2.851 282 T HA 0.274 4.018 4.350 -1.010 0.000 0.298 282 T C 0.624 175.349 174.700 0.042 0.000 0.977 282 T CA 0.034 62.183 62.100 0.082 0.000 1.126 282 T CB -0.009 68.914 68.868 0.092 0.000 0.916 282 T HN 0.212 nan 8.240 nan 0.000 0.529 283 I N 3.307 123.910 120.570 0.055 0.000 2.304 283 I HA 0.213 3.777 4.170 -1.010 0.000 0.291 283 I C 0.542 176.658 176.117 -0.001 0.000 1.018 283 I CA -0.416 60.858 61.300 -0.043 0.000 1.260 283 I CB 1.156 39.121 38.000 -0.059 0.000 1.390 283 I HN 0.493 nan 8.210 nan 0.000 0.475 284 T N 5.277 119.785 114.554 -0.076 0.000 2.771 284 T HA 0.373 4.117 4.350 -1.010 0.000 0.281 284 T C -0.929 173.739 174.700 -0.052 0.000 0.982 284 T CA -0.327 61.795 62.100 0.036 0.000 0.978 284 T CB 0.496 69.395 68.868 0.052 0.000 0.930 284 T HN 0.283 nan 8.240 nan 0.000 0.447 285 W N 1.761 123.076 121.300 0.026 0.000 2.551 285 W HA 0.461 4.514 4.660 -1.012 0.000 0.330 285 W C 0.211 176.739 176.519 0.014 0.000 1.063 285 W CA -0.941 56.415 57.345 0.018 0.000 1.222 285 W CB 0.621 30.081 29.460 -0.001 0.000 1.349 285 W HN 0.565 nan 8.180 nan 0.000 0.536 286 D N 0.605 121.150 120.400 0.241 0.000 2.341 286 D HA 0.112 4.146 4.640 -1.010 0.000 0.245 286 D C 1.262 177.589 176.300 0.046 0.000 1.106 286 D CA -0.204 53.867 54.000 0.120 0.000 0.905 286 D CB 1.702 42.576 40.800 0.123 0.000 1.202 286 D HN 0.260 nan 8.370 nan 0.000 0.426 287 V N 1.424 121.237 119.914 -0.169 0.000 2.688 287 V HA -0.196 3.318 4.120 -1.010 0.000 0.256 287 V C 1.040 176.921 176.094 -0.354 0.000 1.084 287 V CA 1.536 63.610 62.300 -0.376 0.000 1.103 287 V CB -1.188 30.159 31.823 -0.794 0.000 0.688 287 V HN 0.612 nan 8.190 nan 0.000 0.480 288 H N -0.489 118.569 119.070 -0.019 0.000 2.551 288 H HA 0.318 4.268 4.556 -1.010 0.000 0.271 288 H C 0.570 175.923 175.328 0.042 0.000 0.984 288 H CA 0.182 56.231 56.048 0.003 0.000 1.164 288 H CB 0.044 29.806 29.762 -0.001 0.000 1.437 288 H HN 0.402 nan 8.280 nan 0.000 0.550 289 D N 1.144 121.640 120.400 0.159 0.000 2.358 289 D HA -0.046 3.987 4.640 -1.010 0.000 0.258 289 D C 0.570 176.952 176.300 0.137 0.000 1.223 289 D CA -0.027 54.084 54.000 0.184 0.000 0.886 289 D CB 0.462 41.445 40.800 0.305 0.000 1.120 289 D HN 0.344 nan 8.370 nan 0.000 0.482 290 N N 3.050 121.814 118.700 0.106 0.000 2.520 290 N HA -0.134 4.000 4.740 -1.010 0.000 0.185 290 N C 0.710 176.255 175.510 0.058 0.000 1.068 290 N CA 0.502 53.592 53.050 0.068 0.000 0.911 290 N CB 0.297 38.814 38.487 0.050 0.000 0.961 290 N HN 0.620 nan 8.380 nan 0.000 0.446 291 Q N 0.382 120.241 119.800 0.100 0.000 2.247 291 Q HA 0.119 3.853 4.340 -1.010 0.000 0.204 291 Q C 1.772 177.803 176.000 0.051 0.000 0.872 291 Q CA -0.268 55.605 55.803 0.116 0.000 0.951 291 Q CB 0.443 29.246 28.738 0.108 0.000 1.099 291 Q HN 0.447 nan 8.270 nan 0.000 0.501 292 R N 0.019 120.459 120.500 -0.101 0.000 2.115 292 R HA -0.021 3.713 4.340 -1.010 0.000 0.230 292 R C 1.648 177.608 176.300 -0.567 0.000 1.111 292 R CA 0.746 56.468 56.100 -0.632 0.000 0.976 292 R CB 0.021 30.081 30.300 -0.400 0.000 0.870 292 R HN 0.025 nan 8.270 nan 0.000 0.445 293 R N 0.685 121.036 120.500 -0.249 0.000 2.051 293 R HA 0.077 3.811 4.340 -1.010 0.000 0.218 293 R C -0.029 176.213 176.300 -0.097 0.000 1.188 293 R CA 0.893 56.875 56.100 -0.195 0.000 0.992 293 R CB -0.337 29.866 30.300 -0.162 0.000 0.883 293 R HN 0.216 nan 8.270 nan 0.000 0.444 294 D N 0.066 120.441 120.400 -0.042 0.000 2.414 294 D HA 0.031 4.065 4.640 -1.010 0.000 0.232 294 D C 0.566 176.927 176.300 0.101 0.000 1.070 294 D CA -0.364 53.652 54.000 0.025 0.000 0.839 294 D CB 0.724 41.547 40.800 0.039 0.000 1.079 294 D HN 0.183 nan 8.370 nan 0.000 0.521 295 W N 4.489 125.700 121.300 -0.148 0.000 2.364 295 W HA -0.139 3.914 4.660 -1.012 0.000 0.281 295 W C -0.022 176.597 176.519 0.168 0.000 1.219 295 W CA 0.310 57.638 57.345 -0.029 0.000 1.220 295 W CB 0.120 29.527 29.460 -0.089 0.000 1.127 295 W HN 0.623 nan 8.180 nan 0.000 0.556 296 W N 0.310 121.696 121.300 0.144 0.000 3.353 296 W HA 0.299 4.345 4.660 -1.024 0.000 0.304 296 W C 1.798 178.305 176.519 -0.022 0.000 1.273 296 W CA 0.345 57.697 57.345 0.012 0.000 1.773 296 W CB -1.449 28.049 29.460 0.064 0.000 1.095 296 W HN 0.193 nan 8.180 nan 0.000 0.676 297 G N 1.085 109.982 108.800 0.162 0.000 2.155 297 G HA2 -0.338 3.016 3.960 -1.010 0.000 0.257 297 G HA3 -0.338 3.016 3.960 -1.010 0.000 0.257 297 G C 0.369 175.332 174.900 0.106 0.000 0.983 297 G CA 0.230 45.386 45.100 0.094 0.000 0.676 297 G HN 0.391 nan 8.290 nan 0.000 0.528 298 N N 1.786 120.574 118.700 0.147 0.000 2.374 298 N HA 0.395 4.529 4.740 -1.010 0.000 0.241 298 N C -1.832 173.724 175.510 0.077 0.000 1.262 298 N CA -0.382 52.742 53.050 0.123 0.000 0.880 298 N CB 0.609 39.184 38.487 0.147 0.000 1.105 298 N HN 0.224 nan 8.380 nan 0.000 0.438 299 P HA 0.041 nan 4.420 nan 0.000 0.276 299 P C -0.845 176.482 177.300 0.044 0.000 1.235 299 P CA -0.098 63.037 63.100 0.059 0.000 0.772 299 P CB 0.755 32.492 31.700 0.061 0.000 0.871 300 V N 4.981 124.921 119.914 0.044 0.000 2.408 300 V HA 0.019 3.533 4.120 -1.010 0.000 0.267 300 V C 1.101 177.247 176.094 0.086 0.000 1.047 300 V CA -0.694 61.603 62.300 -0.005 0.000 0.937 300 V CB 1.301 33.130 31.823 0.010 0.000 0.999 300 V HN 0.438 nan 8.190 nan 0.000 0.472 301 V N 9.575 129.529 119.914 0.066 0.000 2.644 301 V HA 0.078 3.591 4.120 -1.010 0.000 0.305 301 V C -0.698 175.524 176.094 0.213 0.000 1.053 301 V CA -0.564 61.812 62.300 0.128 0.000 1.186 301 V CB 1.459 33.355 31.823 0.121 0.000 0.895 301 V HN 0.818 nan 8.190 nan 0.000 0.490 302 P HA -0.153 nan 4.420 nan 0.000 0.216 302 P C 1.847 179.295 177.300 0.246 0.000 1.150 302 P CA 1.996 65.245 63.100 0.247 0.000 0.837 302 P CB -0.078 31.716 31.700 0.157 0.000 0.786 303 S N -2.250 113.554 115.700 0.174 0.000 2.419 303 S HA -0.193 3.671 4.470 -1.010 0.000 0.233 303 S C 1.960 176.636 174.600 0.127 0.000 1.016 303 S CA 0.540 58.814 58.200 0.124 0.000 0.974 303 S CB -1.706 61.541 63.200 0.078 0.000 0.786 303 S HN 0.201 nan 8.310 nan 0.000 0.492 304 W N 1.227 122.508 121.300 -0.033 0.000 2.374 304 W HA -0.029 4.025 4.660 -1.011 0.000 0.288 304 W C 1.457 177.946 176.519 -0.050 0.000 1.218 304 W CA 1.146 58.412 57.345 -0.132 0.000 1.245 304 W CB -0.227 29.052 29.460 -0.301 0.000 1.126 304 W HN 0.339 nan 8.180 nan 0.000 0.545 305 Y N -1.049 119.458 120.300 0.345 0.000 2.490 305 Y HA -0.015 3.930 4.550 -1.009 0.000 0.285 305 Y C 2.705 178.670 175.900 0.108 0.000 1.117 305 Y CA 1.682 59.923 58.100 0.235 0.000 1.262 305 Y CB -0.686 37.913 38.460 0.232 0.000 1.043 305 Y HN -0.013 nan 8.280 nan 0.000 0.553 306 T N -3.703 110.979 114.554 0.214 0.000 3.023 306 T HA 0.112 3.856 4.350 -1.010 0.000 0.249 306 T C 0.461 175.184 174.700 0.037 0.000 1.050 306 T CA 0.043 62.214 62.100 0.118 0.000 1.088 306 T CB 0.113 69.042 68.868 0.102 0.000 0.946 306 T HN -0.139 nan 8.240 nan 0.000 0.480 307 E N 1.695 121.885 120.200 -0.016 0.000 2.216 307 E HA 0.760 4.504 4.350 -1.010 0.000 0.279 307 E C -0.604 175.903 176.600 -0.156 0.000 0.997 307 E CA -0.463 55.895 56.400 -0.071 0.000 0.817 307 E CB 1.785 31.439 29.700 -0.077 0.000 1.096 307 E HN 0.578 nan 8.360 nan 0.000 0.393 308 A N 1.639 124.393 122.820 -0.109 0.000 2.597 308 A HA 0.497 4.211 4.320 -1.010 0.000 0.292 308 A C -0.800 176.768 177.584 -0.028 0.000 1.057 308 A CA -0.739 51.232 52.037 -0.111 0.000 0.674 308 A CB 1.156 20.125 19.000 -0.051 0.000 1.278 308 A HN 0.406 nan 8.150 nan 0.000 0.416 309 S N 0.744 116.461 115.700 0.028 0.000 2.565 309 S HA 0.525 4.389 4.470 -1.010 0.000 0.274 309 S C 0.299 174.939 174.600 0.067 0.000 1.309 309 S CA -0.479 57.771 58.200 0.084 0.000 1.043 309 S CB 0.324 63.655 63.200 0.220 0.000 0.939 309 S HN 0.517 nan 8.310 nan 0.000 0.504 310 L N 2.693 123.942 121.223 0.043 0.000 2.467 310 L HA 0.311 4.044 4.340 -1.010 0.000 0.270 310 L C 0.289 177.173 176.870 0.023 0.000 1.205 310 L CA -0.481 54.367 54.840 0.014 0.000 0.828 310 L CB 0.035 42.091 42.059 -0.005 0.000 1.101 310 L HN 0.459 nan 8.230 nan 0.000 0.479 311 V N 0.612 120.523 119.914 -0.005 0.000 2.919 311 V HA 0.589 4.103 4.120 -1.010 0.000 0.316 311 V C -0.313 175.761 176.094 -0.034 0.000 1.077 311 V CA -0.998 61.309 62.300 0.012 0.000 0.977 311 V CB 1.928 33.798 31.823 0.078 0.000 1.039 311 V HN 0.547 nan 8.190 nan 0.000 0.441 312 L N 2.451 123.657 121.223 -0.028 0.000 2.360 312 L HA 0.572 4.306 4.340 -1.010 0.000 0.271 312 L C 0.080 176.923 176.870 -0.046 0.000 1.057 312 L CA -0.731 54.085 54.840 -0.041 0.000 0.803 312 L CB 1.530 43.566 42.059 -0.038 0.000 1.207 312 L HN 0.979 nan 8.230 nan 0.000 0.445 313 D N 1.003 121.374 120.400 -0.049 0.000 2.447 313 D HA 0.091 4.125 4.640 -1.010 0.000 0.265 313 D C 0.727 177.006 176.300 -0.034 0.000 1.250 313 D CA -0.554 53.417 54.000 -0.049 0.000 1.046 313 D CB 0.658 41.429 40.800 -0.048 0.000 1.095 313 D HN 0.133 nan 8.370 nan 0.000 0.555 314 L N -0.325 120.882 121.223 -0.026 0.000 2.551 314 L HA 0.017 3.751 4.340 -1.010 0.000 0.228 314 L C 1.085 177.964 176.870 0.016 0.000 1.153 314 L CA 1.235 56.068 54.840 -0.011 0.000 0.851 314 L CB -0.948 41.114 42.059 0.005 0.000 0.959 314 L HN 0.382 nan 8.230 nan 0.000 0.451 315 D N -0.899 119.505 120.400 0.007 0.000 2.349 315 D HA 0.194 4.227 4.640 -1.010 0.000 0.214 315 D C 1.633 177.937 176.300 0.007 0.000 1.063 315 D CA 0.875 54.884 54.000 0.015 0.000 0.847 315 D CB 0.613 41.417 40.800 0.008 0.000 0.933 315 D HN 0.291 nan 8.370 nan 0.000 0.513 316 G N 1.127 109.925 108.800 -0.003 0.000 2.157 316 G HA2 -0.232 3.122 3.960 -1.010 0.000 0.239 316 G HA3 -0.232 3.122 3.960 -1.010 0.000 0.239 316 G C 0.167 175.058 174.900 -0.016 0.000 0.982 316 G CA -0.413 44.682 45.100 -0.009 0.000 0.650 316 G HN 0.200 nan 8.290 nan 0.000 0.527 317 N N 1.024 119.712 118.700 -0.020 0.000 2.456 317 N HA 0.529 4.663 4.740 -1.010 0.000 0.296 317 N C -2.910 172.580 175.510 -0.034 0.000 1.102 317 N CA -1.510 51.525 53.050 -0.025 0.000 0.924 317 N CB 1.623 40.096 38.487 -0.023 0.000 1.186 317 N HN -0.019 nan 8.380 nan 0.000 0.492 318 P HA 0.030 nan 4.420 nan 0.000 0.268 318 P C -0.246 177.018 177.300 -0.059 0.000 1.204 318 P CA 0.040 63.113 63.100 -0.044 0.000 0.768 318 P CB 0.544 32.221 31.700 -0.038 0.000 0.842 319 Q N 3.894 123.646 119.800 -0.080 0.000 2.304 319 Q HA 0.208 3.942 4.340 -1.010 0.000 0.260 319 Q C -2.033 173.908 176.000 -0.099 0.000 0.965 319 Q CA -1.439 54.300 55.803 -0.106 0.000 0.898 319 Q CB -0.149 28.490 28.738 -0.166 0.000 1.196 319 Q HN 0.337 nan 8.270 nan 0.000 0.402 320 P HA 0.039 nan 4.420 nan 0.000 0.271 320 P C -0.737 176.510 177.300 -0.089 0.000 1.216 320 P CA -0.141 62.914 63.100 -0.076 0.000 0.771 320 P CB 0.594 32.254 31.700 -0.066 0.000 0.864 321 V N 5.199 125.069 119.914 -0.073 0.000 2.461 321 V HA 0.114 3.628 4.120 -1.010 0.000 0.275 321 V C 0.532 176.589 176.094 -0.063 0.000 1.047 321 V CA -0.411 61.845 62.300 -0.072 0.000 0.955 321 V CB 0.473 32.265 31.823 -0.052 0.000 0.988 321 V HN 0.375 nan 8.190 nan 0.000 0.471 322 I N 6.090 126.618 120.570 -0.070 0.000 2.416 322 I HA 0.278 3.842 4.170 -1.010 0.000 0.288 322 I C 0.453 176.543 176.117 -0.044 0.000 1.051 322 I CA 0.151 61.415 61.300 -0.060 0.000 1.375 322 I CB 1.018 38.976 38.000 -0.070 0.000 1.407 322 I HN 0.272 nan 8.210 nan 0.000 0.516 323 V N 0.000 119.893 119.914 -0.035 0.000 2.409 323 V HA 0.000 3.514 4.120 -1.010 0.000 0.244 323 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 323 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556