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 3gbh_1_C DATA FIRST_RESID 2 DATA SEQUENCE QKLTRINDFN EVLNSRKSVK VFDENYKIPR EEXDEIITKA TKAPSSVNXQ DATA SEQUENCE PWRIAVVQSD EXKEKVKESF GFNSRQLTTS SAXLIIFGDL QNYEKAEQIY DATA SEQUENCE GDAVEQQLXT EDIKAQLLDW ILPYYKNLSR EGXKDIVNID SSLXAXQLXL DATA SEQUENCE TAKAHGYDTN PIGGFDKENI ADIIGYDSDR YVPVLAIAIG KKAQDAHDSV DATA SEQUENCE RLPIDDVREF L 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.119 176.000 0.199 0.000 1.003 2 Q CA 0.000 55.900 55.803 0.162 0.000 1.022 2 Q CB 0.000 28.863 28.738 0.209 0.000 1.108 3 K N 2.161 122.623 120.400 0.104 0.000 2.412 3 K HA 0.468 4.788 4.320 -0.001 0.000 0.281 3 K C 0.078 176.688 176.600 0.016 0.000 1.027 3 K CA -0.180 56.150 56.287 0.070 0.000 0.989 3 K CB 0.445 32.962 32.500 0.030 0.000 0.935 3 K HN 0.734 nan 8.250 nan 0.000 0.475 4 L N 1.810 123.005 121.223 -0.046 0.000 2.439 4 L HA 0.192 4.532 4.340 -0.001 0.000 0.261 4 L C 0.762 177.554 176.870 -0.131 0.000 1.153 4 L CA -0.452 54.301 54.840 -0.145 0.000 0.808 4 L CB 0.628 42.488 42.059 -0.332 0.000 1.126 4 L HN 0.482 nan 8.230 nan 0.000 0.460 5 T N 2.617 117.097 114.554 -0.123 0.000 2.779 5 T HA 0.210 4.559 4.350 -0.001 0.000 0.296 5 T C 0.336 174.963 174.700 -0.122 0.000 0.938 5 T CA -0.385 61.654 62.100 -0.101 0.000 1.119 5 T CB 0.091 68.913 68.868 -0.078 0.000 0.891 5 T HN 0.392 nan 8.240 nan 0.000 0.526 6 R N 2.666 123.097 120.500 -0.114 0.000 2.543 6 R HA 0.552 4.892 4.340 -0.001 0.000 0.268 6 R C -0.156 176.092 176.300 -0.086 0.000 1.067 6 R CA -0.626 55.401 56.100 -0.121 0.000 1.142 6 R CB 0.964 31.179 30.300 -0.142 0.000 1.110 6 R HN 0.559 nan 8.270 nan 0.000 0.549 7 I N 1.962 122.487 120.570 -0.075 0.000 2.439 7 I HA 0.155 4.325 4.170 -0.001 0.000 0.283 7 I C 0.219 176.313 176.117 -0.038 0.000 1.023 7 I CA -0.496 60.773 61.300 -0.052 0.000 1.100 7 I CB 1.746 39.716 38.000 -0.051 0.000 1.238 7 I HN 0.494 nan 8.210 nan 0.000 0.445 8 N N 2.857 121.541 118.700 -0.026 0.000 2.405 8 N HA -0.017 4.722 4.740 -0.001 0.000 0.175 8 N C 0.167 175.693 175.510 0.028 0.000 1.051 8 N CA 0.451 53.497 53.050 -0.006 0.000 0.899 8 N CB 0.200 38.681 38.487 -0.010 0.000 1.000 8 N HN 0.624 nan 8.380 nan 0.000 0.451 9 D N -0.106 120.308 120.400 0.022 0.000 2.317 9 D HA 0.034 4.674 4.640 -0.001 0.000 0.252 9 D C 0.961 177.302 176.300 0.067 0.000 1.174 9 D CA -0.421 53.611 54.000 0.053 0.000 0.866 9 D CB 0.611 41.429 40.800 0.031 0.000 1.127 9 D HN -0.085 nan 8.370 nan 0.000 0.467 10 F N 4.398 124.349 119.950 0.002 0.000 2.065 10 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 10 F C 1.700 177.505 175.800 0.008 0.000 1.112 10 F CA 1.647 59.651 58.000 0.007 0.000 1.212 10 F CB -0.146 38.859 39.000 0.009 0.000 0.975 10 F HN 0.445 nan 8.300 nan 0.000 0.476 11 N N 0.436 119.176 118.700 0.066 0.000 2.166 11 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 11 N C 1.914 177.348 175.510 -0.126 0.000 1.019 11 N CA 1.516 54.543 53.050 -0.038 0.000 0.856 11 N CB -0.532 38.010 38.487 0.092 0.000 0.993 11 N HN 0.570 nan 8.380 nan 0.000 0.426 12 E N 0.689 120.841 120.200 -0.081 0.000 2.106 12 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 12 E C 1.817 178.345 176.600 -0.120 0.000 0.984 12 E CA 0.611 56.964 56.400 -0.078 0.000 0.806 12 E CB 0.202 29.875 29.700 -0.044 0.000 0.750 12 E HN -0.018 nan 8.360 nan 0.000 0.458 13 V N 1.631 121.445 119.914 -0.167 0.000 2.255 13 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 13 V C 2.504 178.464 176.094 -0.222 0.000 1.051 13 V CA 1.970 64.161 62.300 -0.182 0.000 1.018 13 V CB -0.584 31.124 31.823 -0.193 0.000 0.641 13 V HN 0.408 nan 8.190 nan 0.000 0.445 14 L N 0.299 121.300 121.223 -0.370 0.000 2.042 14 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 14 L C 2.339 179.116 176.870 -0.153 0.000 1.076 14 L CA 1.897 56.556 54.840 -0.301 0.000 0.749 14 L CB -0.440 41.363 42.059 -0.426 0.000 0.893 14 L HN 0.374 nan 8.230 nan 0.000 0.432 15 N N -0.649 117.974 118.700 -0.129 0.000 2.381 15 N HA -0.105 4.634 4.740 -0.001 0.000 0.182 15 N C 1.696 177.171 175.510 -0.058 0.000 1.025 15 N CA 1.309 54.316 53.050 -0.072 0.000 0.888 15 N CB 0.023 38.476 38.487 -0.056 0.000 0.965 15 N HN 0.293 nan 8.380 nan 0.000 0.438 16 S N -0.254 115.404 115.700 -0.069 0.000 2.535 16 S HA 0.101 4.571 4.470 -0.001 0.000 0.214 16 S C 0.786 175.362 174.600 -0.040 0.000 0.980 16 S CA -0.319 57.850 58.200 -0.051 0.000 0.907 16 S CB 0.668 63.835 63.200 -0.054 0.000 0.790 16 S HN 0.145 nan 8.310 nan 0.000 0.510 17 R N 3.142 123.615 120.500 -0.045 0.000 2.288 17 R HA 0.231 4.571 4.340 -0.001 0.000 0.330 17 R C -0.661 175.632 176.300 -0.012 0.000 1.069 17 R CA 0.602 56.687 56.100 -0.025 0.000 0.941 17 R CB -0.212 30.067 30.300 -0.035 0.000 0.998 17 R HN 0.291 nan 8.270 nan 0.000 0.452 18 K N 1.422 121.822 120.400 0.000 0.000 2.509 18 K HA 0.284 4.603 4.320 -0.001 0.000 0.266 18 K C -0.709 175.902 176.600 0.018 0.000 0.987 18 K CA -0.817 55.473 56.287 0.005 0.000 0.868 18 K CB 1.907 34.404 32.500 -0.005 0.000 1.421 18 K HN 0.271 nan 8.250 nan 0.000 0.444 19 S N 1.523 117.236 115.700 0.022 0.000 2.414 19 S HA 0.139 4.609 4.470 -0.001 0.000 0.290 19 S C -0.175 174.421 174.600 -0.007 0.000 1.160 19 S CA -0.564 57.654 58.200 0.030 0.000 1.069 19 S CB 0.109 63.331 63.200 0.037 0.000 1.012 19 S HN 0.234 nan 8.310 nan 0.000 0.510 20 V N 5.250 125.143 119.914 -0.034 0.000 2.465 20 V HA 0.267 4.387 4.120 -0.001 0.000 0.279 20 V C 0.829 176.720 176.094 -0.339 0.000 1.045 20 V CA -0.191 61.988 62.300 -0.203 0.000 0.938 20 V CB 1.532 33.197 31.823 -0.262 0.000 0.986 20 V HN 0.821 nan 8.190 nan 0.000 0.467 21 K N 2.853 123.044 120.400 -0.348 0.000 2.373 21 K HA 0.318 4.638 4.320 -0.001 0.000 0.200 21 K C -0.594 175.803 176.600 -0.338 0.000 1.054 21 K CA 0.169 56.300 56.287 -0.261 0.000 1.065 21 K CB 1.316 33.770 32.500 -0.078 0.000 0.886 21 K HN 0.469 nan 8.250 nan 0.000 0.546 22 V N 2.242 121.848 119.914 -0.513 0.000 2.443 22 V HA 0.397 4.516 4.120 -0.001 0.000 0.293 22 V C -0.840 174.938 176.094 -0.526 0.000 1.021 22 V CA -0.848 61.241 62.300 -0.352 0.000 0.848 22 V CB 0.760 32.480 31.823 -0.171 0.000 0.998 22 V HN -0.022 nan 8.190 nan 0.000 0.424 23 F N 1.257 121.199 119.950 -0.013 0.000 2.497 23 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 23 F C 0.608 176.410 175.800 0.003 0.000 1.060 23 F CA -0.930 57.064 58.000 -0.009 0.000 0.989 23 F CB 0.811 39.803 39.000 -0.013 0.000 1.245 23 F HN 0.419 nan 8.300 nan 0.000 0.486 24 D N 1.156 121.690 120.400 0.224 0.000 2.346 24 D HA 0.039 4.678 4.640 -0.001 0.000 0.260 24 D C 0.649 177.051 176.300 0.170 0.000 1.252 24 D CA 0.344 54.438 54.000 0.157 0.000 0.895 24 D CB 0.680 41.568 40.800 0.148 0.000 1.097 24 D HN 0.597 nan 8.370 nan 0.000 0.489 25 E N 2.268 122.539 120.200 0.118 0.000 2.268 25 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 25 E C 0.702 177.345 176.600 0.071 0.000 0.995 25 E CA 0.719 57.169 56.400 0.084 0.000 0.836 25 E CB 0.118 29.851 29.700 0.054 0.000 0.763 25 E HN 0.564 nan 8.360 nan 0.000 0.491 26 N N -0.763 117.992 118.700 0.092 0.000 2.236 26 N HA 0.005 4.744 4.740 -0.001 0.000 0.196 26 N C -0.701 174.858 175.510 0.082 0.000 1.114 26 N CA -0.187 52.902 53.050 0.066 0.000 0.859 26 N CB 0.423 38.944 38.487 0.057 0.000 0.982 26 N HN 0.041 nan 8.380 nan 0.000 0.493 27 Y N 2.060 122.375 120.300 0.026 0.000 2.335 27 Y HA 0.291 4.840 4.550 -0.001 0.000 0.339 27 Y C -0.722 175.178 175.900 0.001 0.000 0.987 27 Y CA -0.701 57.420 58.100 0.035 0.000 1.140 27 Y CB 0.531 39.037 38.460 0.077 0.000 1.173 27 Y HN -0.263 nan 8.280 nan 0.000 0.486 28 K N 7.537 127.830 120.400 -0.179 0.000 2.292 28 K HA 0.405 4.724 4.320 -0.001 0.000 0.257 28 K C -0.849 175.675 176.600 -0.126 0.000 0.940 28 K CA -0.656 55.571 56.287 -0.100 0.000 0.811 28 K CB 2.209 34.640 32.500 -0.114 0.000 1.120 28 K HN 0.725 nan 8.250 nan 0.000 0.428 29 I N 4.596 125.125 120.570 -0.067 0.000 2.471 29 I HA 0.071 4.241 4.170 -0.001 0.000 0.286 29 I C -1.768 174.311 176.117 -0.063 0.000 1.079 29 I CA -1.768 59.492 61.300 -0.067 0.000 1.398 29 I CB 0.337 38.158 38.000 -0.299 0.000 1.403 29 I HN 0.185 nan 8.210 nan 0.000 0.530 30 P HA 0.063 nan 4.420 nan 0.000 0.265 30 P C 0.548 177.835 177.300 -0.021 0.000 1.193 30 P CA -0.219 62.870 63.100 -0.017 0.000 0.765 30 P CB 0.598 32.308 31.700 0.017 0.000 0.823 31 R N 2.570 123.052 120.500 -0.030 0.000 2.105 31 R HA -0.221 4.118 4.340 -0.001 0.000 0.239 31 R C 2.295 178.585 176.300 -0.018 0.000 1.135 31 R CA 2.237 58.317 56.100 -0.032 0.000 0.967 31 R CB -0.542 29.741 30.300 -0.029 0.000 0.861 31 R HN 0.649 nan 8.270 nan 0.000 0.442 32 E N 1.200 121.399 120.200 -0.000 0.000 2.118 32 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 32 E C 0.935 177.550 176.600 0.026 0.000 0.992 32 E CA 1.476 57.884 56.400 0.014 0.000 0.804 32 E CB -0.379 29.336 29.700 0.024 0.000 0.741 32 E HN 0.677 nan 8.360 nan 0.000 0.458 36 E N 1.305 121.497 120.200 -0.014 0.000 2.077 36 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 36 E C 1.998 178.569 176.600 -0.048 0.000 0.989 36 E CA 1.050 57.453 56.400 0.005 0.000 0.800 36 E CB -0.014 29.729 29.700 0.072 0.000 0.746 36 E HN 0.259 nan 8.360 nan 0.000 0.452 37 I N 0.799 121.280 120.570 -0.149 0.000 2.179 37 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 37 I C 2.430 178.475 176.117 -0.120 0.000 1.088 37 I CA 1.074 62.249 61.300 -0.209 0.000 1.357 37 I CB -0.205 37.627 38.000 -0.281 0.000 1.051 37 I HN 0.221 nan 8.210 nan 0.000 0.409 38 I N 0.114 120.624 120.570 -0.100 0.000 2.315 38 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 38 I C 2.511 178.590 176.117 -0.062 0.000 1.117 38 I CA 1.356 62.603 61.300 -0.087 0.000 1.404 38 I CB -0.520 37.442 38.000 -0.063 0.000 1.071 38 I HN 0.235 nan 8.210 nan 0.000 0.419 39 T N 0.787 115.324 114.554 -0.029 0.000 2.684 39 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 39 T C 1.907 176.605 174.700 -0.004 0.000 1.036 39 T CA 1.416 63.516 62.100 0.000 0.000 1.148 39 T CB -0.164 68.714 68.868 0.016 0.000 0.863 39 T HN 0.313 nan 8.240 nan 0.000 0.436 40 K N 1.041 121.435 120.400 -0.010 0.000 2.057 40 K HA 0.060 4.380 4.320 -0.001 0.000 0.206 40 K C 2.728 179.307 176.600 -0.035 0.000 1.050 40 K CA 1.102 57.389 56.287 0.000 0.000 0.935 40 K CB -0.336 32.180 32.500 0.026 0.000 0.715 40 K HN 0.275 nan 8.250 nan 0.000 0.439 41 A N 1.381 124.151 122.820 -0.083 0.000 1.917 41 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 41 A C 2.187 179.624 177.584 -0.244 0.000 1.182 41 A CA 2.397 54.340 52.037 -0.156 0.000 0.633 41 A CB -1.183 17.699 19.000 -0.196 0.000 0.819 41 A HN 0.505 nan 8.150 nan 0.000 0.448 42 T N -2.590 111.838 114.554 -0.211 0.000 3.160 42 T HA 0.108 4.458 4.350 -0.001 0.000 0.257 42 T C 1.240 175.978 174.700 0.062 0.000 1.147 42 T CA 0.955 62.941 62.100 -0.191 0.000 1.064 42 T CB -0.212 68.666 68.868 0.017 0.000 0.949 42 T HN 0.521 nan 8.240 nan 0.000 0.526 43 K N 1.292 121.707 120.400 0.024 0.000 2.555 43 K HA 0.354 4.674 4.320 -0.001 0.000 0.193 43 K C 1.186 177.836 176.600 0.082 0.000 1.032 43 K CA 0.026 56.355 56.287 0.071 0.000 1.004 43 K CB -0.173 32.354 32.500 0.045 0.000 0.804 43 K HN 0.532 nan 8.250 nan 0.000 0.496 44 A N 3.264 126.100 122.820 0.026 0.000 2.507 44 A HA 0.106 4.426 4.320 -0.001 0.000 0.235 44 A C -1.997 175.738 177.584 0.252 0.000 1.070 44 A CA -0.915 51.159 52.037 0.061 0.000 0.768 44 A CB -0.249 18.684 19.000 -0.111 0.000 1.011 44 A HN 0.036 nan 8.150 nan 0.000 0.502 45 P HA 0.406 nan 4.420 nan 0.000 0.276 45 P C -0.613 176.887 177.300 0.334 0.000 1.252 45 P CA -0.166 63.074 63.100 0.234 0.000 0.802 45 P CB 1.313 33.105 31.700 0.154 0.000 1.035 46 S N -1.111 114.730 115.700 0.236 0.000 2.570 46 S HA 0.359 4.828 4.470 -0.001 0.000 0.270 46 S C -0.431 174.249 174.600 0.133 0.000 1.149 46 S CA -0.859 57.448 58.200 0.179 0.000 0.837 46 S CB 0.894 64.079 63.200 -0.025 0.000 1.124 46 S HN 0.433 nan 8.310 nan 0.000 0.465 47 S N 1.450 117.247 115.700 0.162 0.000 2.544 47 S HA 0.212 4.682 4.470 -0.001 0.000 0.290 47 S C 1.271 175.967 174.600 0.160 0.000 1.276 47 S CA 0.247 58.572 58.200 0.208 0.000 1.075 47 S CB -0.892 62.492 63.200 0.307 0.000 0.849 47 S HN 2.187 nan 8.310 nan 0.000 0.494 48 V N 1.743 121.735 119.914 0.131 0.000 3.669 48 V HA -0.322 3.798 4.120 -0.001 0.000 0.202 48 V C 0.210 176.343 176.094 0.066 0.000 0.483 48 V CA 1.348 63.684 62.300 0.060 0.000 1.003 48 V CB -3.023 28.720 31.823 -0.133 0.000 1.111 48 V HN 1.314 nan 8.190 nan 0.000 1.168 52 P HA -0.058 nan 4.420 nan 0.000 0.249 52 P C -0.274 176.989 177.300 -0.061 0.000 1.229 52 P CA 0.260 63.215 63.100 -0.241 0.000 0.788 52 P CB -0.081 31.572 31.700 -0.079 0.000 1.072 53 W N 1.795 123.162 121.300 0.112 0.000 2.210 53 W HA 0.461 5.121 4.660 -0.001 0.000 0.330 53 W C 0.017 176.603 176.519 0.112 0.000 1.334 53 W CA -0.702 56.713 57.345 0.117 0.000 1.227 53 W CB -0.074 29.440 29.460 0.090 0.000 1.178 53 W HN -0.243 nan 8.180 nan 0.000 0.560 54 R N 4.556 125.290 120.500 0.391 0.000 2.502 54 R HA 0.425 4.765 4.340 -0.001 0.000 0.298 54 R C -1.192 175.288 176.300 0.300 0.000 1.018 54 R CA -1.077 55.177 56.100 0.256 0.000 0.899 54 R CB 1.316 31.666 30.300 0.083 0.000 1.181 54 R HN 0.726 nan 8.270 nan 0.000 0.444 55 I N 1.938 122.641 120.570 0.222 0.000 2.330 55 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 55 I C 0.419 176.650 176.117 0.190 0.000 1.001 55 I CA -0.830 60.584 61.300 0.189 0.000 1.193 55 I CB 1.902 39.954 38.000 0.086 0.000 1.345 55 I HN 0.500 nan 8.210 nan 0.000 0.461 56 A N 6.940 129.911 122.820 0.253 0.000 2.279 56 A HA 0.515 4.834 4.320 -0.001 0.000 0.306 56 A C -0.134 177.487 177.584 0.061 0.000 1.300 56 A CA -0.404 51.742 52.037 0.181 0.000 0.925 56 A CB 0.251 19.360 19.000 0.181 0.000 1.152 56 A HN 0.517 nan 8.150 nan 0.000 0.544 57 V N 4.839 124.765 119.914 0.020 0.000 2.338 57 V HA 0.084 4.204 4.120 -0.001 0.000 0.255 57 V C 0.174 176.233 176.094 -0.059 0.000 1.082 57 V CA -0.249 62.028 62.300 -0.039 0.000 0.951 57 V CB 0.594 32.389 31.823 -0.046 0.000 1.102 57 V HN 0.557 nan 8.190 nan 0.000 0.489 58 V N 6.934 126.795 119.914 -0.088 0.000 2.372 58 V HA 0.161 4.281 4.120 -0.001 0.000 0.261 58 V C 1.002 177.023 176.094 -0.122 0.000 1.055 58 V CA 0.168 62.407 62.300 -0.101 0.000 0.930 58 V CB 0.788 32.537 31.823 -0.123 0.000 1.031 58 V HN 1.042 nan 8.190 nan 0.000 0.479 59 Q N 3.367 123.109 119.800 -0.097 0.000 2.313 59 Q HA 0.164 4.503 4.340 -0.001 0.000 0.263 59 Q C 0.897 176.849 176.000 -0.079 0.000 0.820 59 Q CA 0.094 55.837 55.803 -0.099 0.000 0.974 59 Q CB 0.449 29.130 28.738 -0.094 0.000 1.156 59 Q HN 0.652 nan 8.270 nan 0.000 0.517 60 S N 0.957 116.618 115.700 -0.064 0.000 2.579 60 S HA 0.048 4.518 4.470 -0.001 0.000 0.275 60 S C 0.271 174.841 174.600 -0.050 0.000 1.345 60 S CA -0.049 58.121 58.200 -0.050 0.000 1.031 60 S CB 0.872 64.049 63.200 -0.039 0.000 0.892 60 S HN 0.123 nan 8.310 nan 0.000 0.529 61 D N 0.846 121.222 120.400 -0.040 0.000 2.123 61 D HA -0.084 4.555 4.640 -0.001 0.000 0.196 61 D C 1.008 177.290 176.300 -0.030 0.000 0.992 61 D CA 1.305 55.284 54.000 -0.034 0.000 0.833 61 D CB -0.366 40.418 40.800 -0.025 0.000 0.954 61 D HN 0.854 nan 8.370 nan 0.000 0.455 65 E N 2.564 122.750 120.200 -0.022 0.000 2.077 65 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 65 E C 1.397 178.006 176.600 0.014 0.000 0.989 65 E CA 1.709 58.107 56.400 -0.003 0.000 0.800 65 E CB 0.188 29.887 29.700 -0.003 0.000 0.746 65 E HN 0.164 nan 8.360 nan 0.000 0.452 66 K N -0.406 120.001 120.400 0.012 0.000 2.147 66 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 66 K C 1.911 178.544 176.600 0.055 0.000 1.049 66 K CA 1.492 57.794 56.287 0.025 0.000 0.936 66 K CB -0.056 32.452 32.500 0.014 0.000 0.722 66 K HN 0.270 nan 8.250 nan 0.000 0.446 67 V N -1.844 118.112 119.914 0.070 0.000 3.647 67 V HA 0.091 4.211 4.120 -0.001 0.000 0.279 67 V C 1.817 178.050 176.094 0.232 0.000 1.314 67 V CA 0.388 62.786 62.300 0.163 0.000 1.125 67 V CB -0.055 31.897 31.823 0.214 0.000 0.907 67 V HN 0.106 nan 8.190 nan 0.000 0.434 68 K N 1.183 121.660 120.400 0.127 0.000 2.020 68 K HA -0.282 4.037 4.320 -0.001 0.000 0.212 68 K C 2.207 178.905 176.600 0.163 0.000 1.050 68 K CA 2.342 58.703 56.287 0.123 0.000 0.929 68 K CB -0.172 32.362 32.500 0.057 0.000 0.714 68 K HN 0.702 nan 8.250 nan 0.000 0.443 69 E N -0.031 120.239 120.200 0.118 0.000 2.077 69 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 69 E C 1.690 178.353 176.600 0.105 0.000 0.989 69 E CA 1.413 57.870 56.400 0.094 0.000 0.800 69 E CB 0.055 29.793 29.700 0.063 0.000 0.746 69 E HN 0.236 nan 8.360 nan 0.000 0.452 70 S N -0.182 115.592 115.700 0.124 0.000 2.442 70 S HA -0.107 4.363 4.470 -0.001 0.000 0.236 70 S C 1.163 175.749 174.600 -0.023 0.000 1.007 70 S CA 0.709 58.946 58.200 0.062 0.000 0.965 70 S CB -0.185 63.064 63.200 0.081 0.000 0.773 70 S HN 0.276 nan 8.310 nan 0.000 0.504 71 F N 1.414 121.418 119.950 0.089 0.000 2.765 71 F HA 0.272 4.799 4.527 -0.001 0.000 0.302 71 F C 1.921 177.765 175.800 0.074 0.000 1.111 71 F CA 0.120 58.174 58.000 0.090 0.000 1.359 71 F CB -0.535 38.481 39.000 0.028 0.000 1.097 71 F HN 0.301 nan 8.300 nan 0.000 0.577 72 G N 0.739 109.631 108.800 0.153 0.000 2.651 72 G HA2 -0.471 3.489 3.960 -0.001 0.000 0.315 72 G HA3 -0.471 3.489 3.960 -0.001 0.000 0.315 72 G C 1.102 176.064 174.900 0.103 0.000 1.258 72 G CA 0.655 45.812 45.100 0.095 0.000 1.002 72 G HN 0.464 nan 8.290 nan 0.000 0.551 73 F N 1.297 121.297 119.950 0.083 0.000 2.771 73 F HA 0.212 4.739 4.527 -0.001 0.000 0.299 73 F C 1.985 177.841 175.800 0.094 0.000 1.177 73 F CA 1.607 59.651 58.000 0.073 0.000 1.450 73 F CB -0.445 38.585 39.000 0.051 0.000 1.114 73 F HN 0.425 nan 8.300 nan 0.000 0.587 74 N N 0.579 119.367 118.700 0.147 0.000 2.327 74 N HA 0.012 4.752 4.740 -0.001 0.000 0.231 74 N C 1.865 177.463 175.510 0.147 0.000 1.130 74 N CA 0.853 54.007 53.050 0.173 0.000 0.845 74 N CB 0.059 38.709 38.487 0.271 0.000 1.073 74 N HN 0.582 nan 8.380 nan 0.000 0.496 75 S N 0.194 115.960 115.700 0.110 0.000 2.402 75 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 75 S C 1.995 176.615 174.600 0.035 0.000 1.021 75 S CA 0.471 58.713 58.200 0.069 0.000 0.974 75 S CB 0.004 63.242 63.200 0.063 0.000 0.800 75 S HN 0.257 nan 8.310 nan 0.000 0.484 76 R N 1.260 121.786 120.500 0.044 0.000 2.073 76 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 76 R C 2.534 178.871 176.300 0.061 0.000 1.134 76 R CA 1.690 57.813 56.100 0.039 0.000 0.952 76 R CB -0.373 29.944 30.300 0.029 0.000 0.850 76 R HN 0.445 nan 8.270 nan 0.000 0.433 77 Q N 0.180 120.028 119.800 0.080 0.000 2.096 77 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 77 Q C 1.969 177.992 176.000 0.038 0.000 0.982 77 Q CA 1.622 57.518 55.803 0.155 0.000 0.850 77 Q CB -0.331 28.501 28.738 0.157 0.000 0.901 77 Q HN 0.260 nan 8.270 nan 0.000 0.422 78 L N 0.022 121.191 121.223 -0.089 0.000 1.994 78 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 78 L C 1.956 178.741 176.870 -0.143 0.000 1.071 78 L CA 2.148 56.840 54.840 -0.246 0.000 0.745 78 L CB -0.976 40.877 42.059 -0.343 0.000 0.892 78 L HN 0.196 nan 8.230 nan 0.000 0.431 79 T N -1.258 113.258 114.554 -0.063 0.000 2.708 79 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 79 T C 1.705 176.402 174.700 -0.005 0.000 1.037 79 T CA 2.003 64.084 62.100 -0.032 0.000 1.146 79 T CB -0.667 68.198 68.868 -0.005 0.000 0.865 79 T HN 0.690 nan 8.240 nan 0.000 0.435 80 T N 0.820 115.406 114.554 0.053 0.000 3.043 80 T HA 0.070 4.420 4.350 -0.001 0.000 0.263 80 T C 1.280 176.050 174.700 0.117 0.000 1.094 80 T CA 0.347 62.513 62.100 0.111 0.000 1.127 80 T CB -0.489 68.477 68.868 0.163 0.000 0.905 80 T HN 0.429 nan 8.240 nan 0.000 0.490 81 S N 1.364 117.075 115.700 0.018 0.000 2.566 81 S HA 0.178 4.648 4.470 -0.001 0.000 0.280 81 S C 1.274 175.733 174.600 -0.234 0.000 1.343 81 S CA -0.236 57.778 58.200 -0.310 0.000 1.036 81 S CB 0.951 63.885 63.200 -0.443 0.000 0.866 81 S HN 0.267 nan 8.310 nan 0.000 0.526 82 S N 1.843 117.365 115.700 -0.297 0.000 2.383 82 S HA 0.275 4.745 4.470 -0.001 0.000 0.227 82 S C 0.917 175.387 174.600 -0.217 0.000 1.026 82 S CA 0.885 58.969 58.200 -0.193 0.000 0.981 82 S CB -0.539 62.550 63.200 -0.185 0.000 0.818 82 S HN 1.143 nan 8.310 nan 0.000 0.472 86 I N 4.132 124.667 120.570 -0.059 0.000 2.354 86 I HA 0.448 4.618 4.170 -0.001 0.000 0.286 86 I C -0.237 175.853 176.117 -0.046 0.000 1.007 86 I CA -0.418 60.814 61.300 -0.113 0.000 1.167 86 I CB 1.699 39.654 38.000 -0.075 0.000 1.320 86 I HN 0.405 nan 8.210 nan 0.000 0.458 87 I N 6.343 126.848 120.570 -0.108 0.000 2.315 87 I HA 0.331 4.500 4.170 -0.001 0.000 0.291 87 I C -0.526 175.548 176.117 -0.072 0.000 1.006 87 I CA -0.229 61.087 61.300 0.025 0.000 1.265 87 I CB 0.584 38.614 38.000 0.050 0.000 1.387 87 I HN 0.332 nan 8.210 nan 0.000 0.475 88 F N 3.220 123.287 119.950 0.195 0.000 2.470 88 F HA 0.653 5.180 4.527 -0.001 0.000 0.329 88 F C 0.919 176.858 175.800 0.232 0.000 1.072 88 F CA -0.677 57.456 58.000 0.222 0.000 0.989 88 F CB 1.657 40.801 39.000 0.239 0.000 1.193 88 F HN 0.357 nan 8.300 nan 0.000 0.481 89 G N 0.455 109.494 108.800 0.398 0.000 2.343 89 G HA2 0.345 4.305 3.960 -0.001 0.000 0.319 89 G HA3 0.345 4.305 3.960 -0.001 0.000 0.319 89 G C -1.599 173.480 174.900 0.298 0.000 1.126 89 G CA -0.429 44.848 45.100 0.294 0.000 0.889 89 G HN 0.523 nan 8.290 nan 0.000 0.457 90 D N 2.545 123.079 120.400 0.224 0.000 2.365 90 D HA 0.106 4.745 4.640 -0.001 0.000 0.237 90 D C 1.525 177.782 176.300 -0.072 0.000 1.190 90 D CA -0.428 53.621 54.000 0.082 0.000 0.867 90 D CB 0.987 41.846 40.800 0.098 0.000 1.050 90 D HN 0.177 nan 8.370 nan 0.000 0.491 91 L N 2.581 123.725 121.223 -0.131 0.000 2.456 91 L HA -0.084 4.256 4.340 -0.001 0.000 0.224 91 L C 1.238 177.984 176.870 -0.206 0.000 1.148 91 L CA 0.822 55.586 54.840 -0.127 0.000 0.825 91 L CB -0.122 41.878 42.059 -0.098 0.000 0.937 91 L HN 0.429 nan 8.230 nan 0.000 0.450 92 Q N -0.246 119.325 119.800 -0.382 0.000 2.241 92 Q HA 0.048 4.388 4.340 -0.001 0.000 0.296 92 Q C 0.998 176.527 176.000 -0.784 0.000 0.889 92 Q CA -0.229 55.106 55.803 -0.781 0.000 1.089 92 Q CB 0.211 28.593 28.738 -0.593 0.000 1.195 92 Q HN 0.459 nan 8.270 nan 0.000 0.451 93 N N 0.024 118.470 118.700 -0.424 0.000 2.272 93 N HA -0.286 4.453 4.740 -0.001 0.000 0.185 93 N C 1.374 176.783 175.510 -0.170 0.000 1.014 93 N CA 1.513 54.434 53.050 -0.214 0.000 0.870 93 N CB -0.596 37.855 38.487 -0.061 0.000 0.975 93 N HN 0.505 nan 8.380 nan 0.000 0.433 94 Y N -0.559 119.761 120.300 0.033 0.000 2.483 94 Y HA 0.053 4.603 4.550 -0.001 0.000 0.291 94 Y C 2.055 177.926 175.900 -0.048 0.000 1.143 94 Y CA 0.556 58.651 58.100 -0.009 0.000 1.289 94 Y CB -0.829 37.648 38.460 0.027 0.000 0.983 94 Y HN 0.249 nan 8.280 nan 0.000 0.556 95 E N 1.845 121.935 120.200 -0.184 0.000 2.209 95 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 95 E C 1.155 177.732 176.600 -0.039 0.000 0.993 95 E CA 1.369 57.721 56.400 -0.080 0.000 0.819 95 E CB -0.094 29.504 29.700 -0.170 0.000 0.745 95 E HN 0.647 nan 8.360 nan 0.000 0.477 96 K N -0.568 119.804 120.400 -0.048 0.000 2.374 96 K HA 0.188 4.508 4.320 -0.001 0.000 0.196 96 K C 1.647 178.253 176.600 0.009 0.000 1.023 96 K CA 0.299 56.573 56.287 -0.021 0.000 1.103 96 K CB 0.653 33.133 32.500 -0.034 0.000 0.848 96 K HN 0.077 nan 8.250 nan 0.000 0.528 97 A N 2.066 124.886 122.820 -0.000 0.000 1.883 97 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 97 A C 1.936 179.524 177.584 0.006 0.000 1.186 97 A CA 1.416 53.434 52.037 -0.031 0.000 0.624 97 A CB -0.146 18.748 19.000 -0.177 0.000 0.822 97 A HN 0.174 nan 8.150 nan 0.000 0.444 98 E N -0.503 119.687 120.200 -0.017 0.000 2.077 98 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 98 E C 2.198 178.825 176.600 0.045 0.000 0.989 98 E CA 1.444 57.845 56.400 0.002 0.000 0.800 98 E CB -0.437 29.256 29.700 -0.011 0.000 0.746 98 E HN 0.860 nan 8.360 nan 0.000 0.452 99 Q N 0.597 120.418 119.800 0.035 0.000 2.030 99 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 99 Q C 2.347 178.378 176.000 0.051 0.000 0.986 99 Q CA 1.393 57.215 55.803 0.033 0.000 0.843 99 Q CB -0.133 28.614 28.738 0.017 0.000 0.904 99 Q HN 0.246 nan 8.270 nan 0.000 0.420 100 I N -0.281 120.336 120.570 0.080 0.000 2.179 100 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 100 I C 1.936 178.076 176.117 0.038 0.000 1.088 100 I CA 1.202 62.539 61.300 0.062 0.000 1.357 100 I CB -0.303 37.751 38.000 0.089 0.000 1.051 100 I HN 0.264 nan 8.210 nan 0.000 0.409 101 Y N 0.901 121.168 120.300 -0.055 0.000 2.314 101 Y HA -0.073 4.477 4.550 -0.001 0.000 0.293 101 Y C 2.579 178.456 175.900 -0.038 0.000 1.129 101 Y CA 1.137 59.204 58.100 -0.056 0.000 1.201 101 Y CB -1.183 37.229 38.460 -0.080 0.000 0.999 101 Y HN 0.104 nan 8.280 nan 0.000 0.541 102 G N -0.116 108.750 108.800 0.110 0.000 2.440 102 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 102 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 102 G C 1.286 176.198 174.900 0.020 0.000 1.154 102 G CA 1.396 46.526 45.100 0.050 0.000 0.767 102 G HN 0.272 nan 8.290 nan 0.000 0.552 103 D N 0.893 121.298 120.400 0.008 0.000 2.144 103 D HA -0.018 4.621 4.640 -0.001 0.000 0.199 103 D C 2.775 179.058 176.300 -0.029 0.000 0.984 103 D CA 1.168 55.162 54.000 -0.010 0.000 0.834 103 D CB -0.420 40.373 40.800 -0.013 0.000 0.955 103 D HN 0.319 nan 8.370 nan 0.000 0.465 104 A N 0.347 123.131 122.820 -0.059 0.000 1.933 104 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 104 A C 2.466 180.026 177.584 -0.040 0.000 1.175 104 A CA 1.126 53.114 52.037 -0.081 0.000 0.628 104 A CB -0.596 18.300 19.000 -0.173 0.000 0.814 104 A HN 0.155 nan 8.150 nan 0.000 0.444 105 V N 0.018 119.923 119.914 -0.016 0.000 2.358 105 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 105 V C 2.325 178.418 176.094 -0.002 0.000 1.047 105 V CA 2.167 64.466 62.300 -0.001 0.000 1.035 105 V CB -0.921 30.909 31.823 0.013 0.000 0.658 105 V HN 0.632 nan 8.190 nan 0.000 0.452 106 E N 0.001 120.200 120.200 -0.002 0.000 2.118 106 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 106 E C 1.966 178.564 176.600 -0.003 0.000 0.992 106 E CA 1.255 57.655 56.400 -0.001 0.000 0.804 106 E CB -0.126 29.575 29.700 0.001 0.000 0.741 106 E HN 0.655 nan 8.360 nan 0.000 0.458 107 Q N -0.084 119.711 119.800 -0.009 0.000 2.280 107 Q HA 0.021 4.361 4.340 -0.001 0.000 0.202 107 Q C -0.396 175.599 176.000 -0.009 0.000 0.903 107 Q CA -0.087 55.711 55.803 -0.009 0.000 0.948 107 Q CB 0.735 29.465 28.738 -0.013 0.000 1.058 107 Q HN 0.119 nan 8.270 nan 0.000 0.493 108 Q N -1.194 118.602 119.800 -0.008 0.000 2.503 108 Q HA -0.209 4.131 4.340 -0.001 0.000 0.267 108 Q C -0.350 175.645 176.000 -0.008 0.000 1.030 108 Q CA 0.911 56.711 55.803 -0.005 0.000 1.041 108 Q CB -2.415 26.322 28.738 -0.002 0.000 1.406 108 Q HN 0.449 nan 8.270 nan 0.000 0.524 112 E N 0.961 121.174 120.200 0.022 0.000 2.204 112 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 112 E C 1.737 178.352 176.600 0.025 0.000 0.990 112 E CA 1.776 58.191 56.400 0.024 0.000 0.821 112 E CB -0.128 29.582 29.700 0.017 0.000 0.750 112 E HN 0.830 nan 8.360 nan 0.000 0.477 113 D N 1.040 121.454 120.400 0.024 0.000 2.117 113 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 113 D C 1.875 178.197 176.300 0.036 0.000 0.987 113 D CA 0.731 54.747 54.000 0.026 0.000 0.829 113 D CB -0.355 40.459 40.800 0.024 0.000 0.961 113 D HN 0.120 nan 8.370 nan 0.000 0.460 114 I N 1.136 121.732 120.570 0.043 0.000 2.252 114 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 114 I C 2.526 178.685 176.117 0.070 0.000 1.102 114 I CA 0.738 62.074 61.300 0.061 0.000 1.385 114 I CB -1.013 37.023 38.000 0.060 0.000 1.064 114 I HN 0.122 nan 8.210 nan 0.000 0.414 115 K N 1.297 121.740 120.400 0.073 0.000 2.032 115 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 115 K C 2.148 178.758 176.600 0.016 0.000 1.048 115 K CA 1.889 58.238 56.287 0.104 0.000 0.927 115 K CB 0.031 32.592 32.500 0.101 0.000 0.712 115 K HN 0.255 nan 8.250 nan 0.000 0.441 116 A N 0.935 123.757 122.820 0.003 0.000 1.898 116 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 116 A C 2.021 179.584 177.584 -0.034 0.000 1.181 116 A CA 1.360 53.381 52.037 -0.027 0.000 0.620 116 A CB -0.422 18.573 19.000 -0.007 0.000 0.819 116 A HN 0.469 nan 8.150 nan 0.000 0.442 117 Q N -0.490 119.316 119.800 0.010 0.000 2.079 117 Q HA -0.057 4.283 4.340 -0.001 0.000 0.200 117 Q C 2.089 178.108 176.000 0.032 0.000 0.974 117 Q CA 1.303 57.139 55.803 0.055 0.000 0.840 117 Q CB -0.290 28.507 28.738 0.098 0.000 0.898 117 Q HN 0.672 nan 8.270 nan 0.000 0.430 118 L N 0.273 121.465 121.223 -0.052 0.000 1.994 118 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 118 L C 2.300 178.775 176.870 -0.657 0.000 1.071 118 L CA 1.103 55.749 54.840 -0.323 0.000 0.745 118 L CB -0.420 41.569 42.059 -0.117 0.000 0.892 118 L HN 0.270 nan 8.230 nan 0.000 0.431 119 L N -0.592 120.349 121.223 -0.470 0.000 2.131 119 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 119 L C 2.078 178.753 176.870 -0.325 0.000 1.092 119 L CA 0.861 55.404 54.840 -0.496 0.000 0.759 119 L CB -0.616 41.210 42.059 -0.389 0.000 0.903 119 L HN 0.288 nan 8.230 nan 0.000 0.435 120 D N -0.468 119.819 120.400 -0.187 0.000 2.218 120 D HA -0.195 4.444 4.640 -0.001 0.000 0.204 120 D C 1.913 178.236 176.300 0.039 0.000 0.976 120 D CA 1.141 55.108 54.000 -0.054 0.000 0.853 120 D CB -0.038 40.770 40.800 0.014 0.000 0.939 120 D HN 0.597 nan 8.370 nan 0.000 0.481 121 W N -0.020 121.251 121.300 -0.048 0.000 2.735 121 W HA 0.214 4.874 4.660 0.000 0.000 0.264 121 W C 1.609 178.125 176.519 -0.004 0.000 1.233 121 W CA -0.120 57.210 57.345 -0.025 0.000 1.408 121 W CB -0.748 28.695 29.460 -0.029 0.000 1.038 121 W HN -0.151 nan 8.180 nan 0.000 0.603 122 I N 1.728 121.898 120.570 -0.668 0.000 2.226 122 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 122 I C 2.742 178.718 176.117 -0.234 0.000 1.100 122 I CA 1.467 62.407 61.300 -0.599 0.000 1.374 122 I CB -0.555 36.865 38.000 -0.967 0.000 1.057 122 I HN -0.100 nan 8.210 nan 0.000 0.413 123 L N 0.417 121.490 121.223 -0.250 0.000 2.027 123 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 123 L C -0.220 176.582 176.870 -0.113 0.000 1.074 123 L CA 1.588 56.312 54.840 -0.194 0.000 0.745 123 L CB -1.882 40.059 42.059 -0.197 0.000 0.898 123 L HN 0.172 nan 8.230 nan 0.000 0.433 124 P HA -0.226 nan 4.420 nan 0.000 0.216 124 P C 1.270 178.628 177.300 0.096 0.000 1.150 124 P CA 1.314 64.424 63.100 0.016 0.000 0.837 124 P CB -0.081 31.659 31.700 0.066 0.000 0.786 125 Y N -0.860 119.489 120.300 0.081 0.000 2.114 125 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 125 Y C 2.170 178.177 175.900 0.177 0.000 1.143 125 Y CA 1.503 59.700 58.100 0.162 0.000 1.135 125 Y CB -1.251 37.388 38.460 0.297 0.000 0.980 125 Y HN -0.121 nan 8.280 nan 0.000 0.499 126 Y N 0.916 121.026 120.300 -0.316 0.000 2.224 126 Y HA -0.138 4.412 4.550 -0.001 0.000 0.289 126 Y C 2.340 177.997 175.900 -0.405 0.000 1.146 126 Y CA 1.642 59.510 58.100 -0.388 0.000 1.182 126 Y CB -0.464 37.886 38.460 -0.183 0.000 0.983 126 Y HN 0.163 nan 8.280 nan 0.000 0.524 127 K N -0.450 119.744 120.400 -0.343 0.000 2.288 127 K HA -0.051 4.269 4.320 -0.001 0.000 0.201 127 K C 1.121 177.580 176.600 -0.236 0.000 1.048 127 K CA 0.871 56.868 56.287 -0.484 0.000 0.956 127 K CB -0.022 32.181 32.500 -0.494 0.000 0.746 127 K HN 0.313 nan 8.250 nan 0.000 0.461 128 N N 0.605 119.210 118.700 -0.160 0.000 2.280 128 N HA 0.069 4.809 4.740 -0.001 0.000 0.192 128 N C -0.041 175.407 175.510 -0.103 0.000 1.109 128 N CA 0.082 53.076 53.050 -0.093 0.000 0.855 128 N CB 0.531 39.001 38.487 -0.029 0.000 0.974 128 N HN 0.099 nan 8.380 nan 0.000 0.482 129 L N 1.892 123.003 121.223 -0.187 0.000 2.426 129 L HA 0.038 4.378 4.340 -0.001 0.000 0.271 129 L C 1.036 177.837 176.870 -0.116 0.000 1.169 129 L CA -0.241 54.483 54.840 -0.192 0.000 0.836 129 L CB 0.627 42.484 42.059 -0.337 0.000 1.112 129 L HN 0.118 nan 8.230 nan 0.000 0.465 130 S N 2.996 118.649 115.700 -0.079 0.000 2.576 130 S HA 0.020 4.489 4.470 -0.001 0.000 0.272 130 S C 1.128 175.692 174.600 -0.060 0.000 1.352 130 S CA -0.340 57.828 58.200 -0.053 0.000 1.021 130 S CB 0.840 64.019 63.200 -0.034 0.000 0.887 130 S HN 0.735 nan 8.310 nan 0.000 0.542 131 R N 0.883 121.358 120.500 -0.041 0.000 2.096 131 R HA -0.210 4.130 4.340 -0.001 0.000 0.240 131 R C 2.344 178.622 176.300 -0.037 0.000 1.139 131 R CA 2.137 58.215 56.100 -0.037 0.000 0.952 131 R CB -0.492 29.794 30.300 -0.024 0.000 0.854 131 R HN 0.953 nan 8.270 nan 0.000 0.436 132 E N -0.420 119.762 120.200 -0.030 0.000 2.051 132 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 132 E C 0.814 177.396 176.600 -0.031 0.000 0.991 132 E CA 0.887 57.273 56.400 -0.023 0.000 0.799 132 E CB -0.307 29.384 29.700 -0.015 0.000 0.748 132 E HN 0.451 nan 8.360 nan 0.000 0.449 136 D N 1.896 122.292 120.400 -0.007 0.000 2.097 136 D HA -0.090 4.550 4.640 -0.001 0.000 0.195 136 D C 1.890 178.204 176.300 0.024 0.000 0.989 136 D CA 1.482 55.490 54.000 0.012 0.000 0.827 136 D CB -0.052 40.755 40.800 0.012 0.000 0.966 136 D HN 0.328 nan 8.370 nan 0.000 0.456 137 I N 0.875 121.443 120.570 -0.004 0.000 2.127 137 I HA -0.238 3.931 4.170 -0.001 0.000 0.241 137 I C 2.553 178.700 176.117 0.050 0.000 1.075 137 I CA 1.059 62.367 61.300 0.013 0.000 1.334 137 I CB -0.273 37.678 38.000 -0.082 0.000 1.040 137 I HN -0.021 nan 8.210 nan 0.000 0.405 138 V N -1.336 118.599 119.914 0.034 0.000 2.667 138 V HA -0.110 4.010 4.120 -0.001 0.000 0.252 138 V C 2.056 178.222 176.094 0.119 0.000 1.065 138 V CA 1.581 63.929 62.300 0.081 0.000 1.083 138 V CB -0.864 31.003 31.823 0.074 0.000 0.692 138 V HN 0.344 nan 8.190 nan 0.000 0.468 139 N N 1.162 119.916 118.700 0.090 0.000 2.120 139 N HA -0.015 4.725 4.740 -0.001 0.000 0.188 139 N C 1.772 177.347 175.510 0.110 0.000 1.024 139 N CA 2.208 55.313 53.050 0.092 0.000 0.852 139 N CB -0.394 38.129 38.487 0.060 0.000 1.003 139 N HN 0.557 nan 8.380 nan 0.000 0.424 140 I N 1.098 121.732 120.570 0.106 0.000 2.163 140 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 140 I C 1.595 177.812 176.117 0.167 0.000 1.081 140 I CA 1.112 62.482 61.300 0.117 0.000 1.353 140 I CB -0.195 37.867 38.000 0.104 0.000 1.054 140 I HN -0.006 nan 8.210 nan 0.000 0.407 141 D N 0.575 121.099 120.400 0.207 0.000 2.097 141 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 141 D C 2.391 178.969 176.300 0.463 0.000 0.989 141 D CA 1.453 55.649 54.000 0.327 0.000 0.827 141 D CB -0.235 40.722 40.800 0.262 0.000 0.966 141 D HN 0.162 nan 8.370 nan 0.000 0.456 142 S N 0.097 116.031 115.700 0.391 0.000 2.402 142 S HA -0.077 4.393 4.470 -0.001 0.000 0.229 142 S C 2.164 176.865 174.600 0.168 0.000 1.021 142 S CA 0.716 59.138 58.200 0.370 0.000 0.974 142 S CB -0.027 63.348 63.200 0.292 0.000 0.800 142 S HN 0.151 nan 8.310 nan 0.000 0.484 143 S N 1.260 117.043 115.700 0.139 0.000 2.371 143 S HA 0.144 4.613 4.470 -0.001 0.000 0.224 143 S C 0.977 175.610 174.600 0.055 0.000 1.029 143 S CA 0.359 58.607 58.200 0.079 0.000 0.978 143 S CB -0.327 62.920 63.200 0.078 0.000 0.833 143 S HN 0.343 nan 8.310 nan 0.000 0.466 152 T N 0.842 115.418 114.554 0.037 0.000 2.746 152 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 152 T C 1.821 176.585 174.700 0.106 0.000 1.039 152 T CA 1.729 63.876 62.100 0.078 0.000 1.142 152 T CB -0.176 68.708 68.868 0.027 0.000 0.866 152 T HN 0.406 nan 8.240 nan 0.000 0.444 153 A N 1.684 124.534 122.820 0.050 0.000 1.908 153 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 153 A C 2.200 179.889 177.584 0.175 0.000 1.181 153 A CA 2.169 54.274 52.037 0.112 0.000 0.627 153 A CB -0.546 18.490 19.000 0.061 0.000 0.818 153 A HN 0.407 nan 8.150 nan 0.000 0.445 154 K N 0.083 120.541 120.400 0.097 0.000 2.057 154 K HA 0.014 4.334 4.320 -0.001 0.000 0.207 154 K C 1.991 178.616 176.600 0.042 0.000 1.049 154 K CA 1.598 57.919 56.287 0.055 0.000 0.931 154 K CB -0.569 31.938 32.500 0.012 0.000 0.714 154 K HN 0.322 nan 8.250 nan 0.000 0.440 155 A N 0.204 123.067 122.820 0.071 0.000 1.978 155 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 155 A C 1.741 179.345 177.584 0.032 0.000 1.170 155 A CA 1.727 53.796 52.037 0.053 0.000 0.636 155 A CB -0.874 18.181 19.000 0.092 0.000 0.810 155 A HN 0.539 nan 8.150 nan 0.000 0.448 156 H N -1.613 117.441 119.070 -0.026 0.000 2.556 156 H HA 0.170 4.726 4.556 -0.001 0.000 0.268 156 H C 1.697 176.834 175.328 -0.318 0.000 0.996 156 H CA 0.529 56.523 56.048 -0.089 0.000 1.157 156 H CB 0.147 29.948 29.762 0.064 0.000 1.355 156 H HN 0.683 nan 8.280 nan 0.000 0.597 157 G N 0.200 108.903 108.800 -0.161 0.000 2.175 157 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 157 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 157 G C -0.305 174.403 174.900 -0.320 0.000 0.982 157 G CA -0.104 44.831 45.100 -0.275 0.000 0.641 157 G HN 0.275 nan 8.290 nan 0.000 0.527 158 Y N 1.050 121.359 120.300 0.015 0.000 2.340 158 Y HA 0.668 5.218 4.550 -0.001 0.000 0.327 158 Y C 0.849 176.767 175.900 0.030 0.000 1.321 158 Y CA -0.896 57.204 58.100 -0.001 0.000 1.433 158 Y CB 0.710 39.163 38.460 -0.011 0.000 1.373 158 Y HN 0.066 nan 8.280 nan 0.000 0.538 159 D N -1.044 119.524 120.400 0.279 0.000 2.523 159 D HA 0.484 5.124 4.640 -0.001 0.000 0.236 159 D C -0.926 175.554 176.300 0.299 0.000 1.094 159 D CA -0.341 53.802 54.000 0.239 0.000 0.942 159 D CB 2.493 43.414 40.800 0.202 0.000 1.447 159 D HN 0.603 nan 8.370 nan 0.000 0.479 160 T N -1.996 112.698 114.554 0.233 0.000 2.865 160 T HA 0.523 4.872 4.350 -0.001 0.000 0.294 160 T C -0.807 174.028 174.700 0.225 0.000 1.119 160 T CA -0.992 61.227 62.100 0.198 0.000 1.007 160 T CB 2.096 71.004 68.868 0.067 0.000 1.225 160 T HN 0.397 nan 8.240 nan 0.000 0.515 161 N N 1.522 120.340 118.700 0.197 0.000 2.533 161 N HA 0.343 5.083 4.740 -0.001 0.000 0.289 161 N C -3.093 172.472 175.510 0.091 0.000 1.103 161 N CA -1.756 51.379 53.050 0.141 0.000 0.877 161 N CB 2.239 40.835 38.487 0.182 0.000 1.419 161 N HN 0.404 nan 8.380 nan 0.000 0.517 162 P HA 0.279 nan 4.420 nan 0.000 0.275 162 P C -0.786 176.565 177.300 0.084 0.000 1.227 162 P CA -0.005 63.131 63.100 0.060 0.000 0.781 162 P CB 1.427 33.157 31.700 0.050 0.000 0.906 163 I N 1.692 122.324 120.570 0.104 0.000 2.534 163 I HA 0.380 4.550 4.170 -0.001 0.000 0.288 163 I C 1.019 177.294 176.117 0.265 0.000 1.077 163 I CA -0.314 61.083 61.300 0.161 0.000 1.051 163 I CB 2.437 40.547 38.000 0.182 0.000 1.234 163 I HN 0.438 nan 8.210 nan 0.000 0.425 164 G N 3.294 112.240 108.800 0.244 0.000 2.945 164 G HA2 0.100 4.060 3.960 -0.001 0.000 0.225 164 G HA3 0.100 4.060 3.960 -0.001 0.000 0.225 164 G C 0.845 175.811 174.900 0.110 0.000 1.046 164 G CA 0.079 45.304 45.100 0.209 0.000 0.842 164 G HN 0.706 nan 8.290 nan 0.000 0.543 165 G N 1.376 110.270 108.800 0.156 0.000 3.316 165 G HA2 0.455 4.414 3.960 -0.001 0.000 0.255 165 G HA3 0.455 4.414 3.960 -0.001 0.000 0.255 165 G C -0.313 174.633 174.900 0.076 0.000 0.880 165 G CA -0.362 44.777 45.100 0.065 0.000 1.956 165 G HN 0.336 nan 8.290 nan 0.000 0.634 166 F N -1.612 118.172 119.950 -0.278 0.000 2.620 166 F HA 0.585 5.111 4.527 -0.001 0.000 0.320 166 F C -0.649 174.961 175.800 -0.316 0.000 1.069 166 F CA -2.837 54.865 58.000 -0.496 0.000 0.953 166 F CB 1.269 39.572 39.000 -1.161 0.000 1.322 166 F HN -0.041 nan 8.300 nan 0.000 0.479 167 D N 1.796 122.058 120.400 -0.230 0.000 2.441 167 D HA 0.111 4.751 4.640 -0.001 0.000 0.243 167 D C 0.600 176.752 176.300 -0.246 0.000 1.257 167 D CA 0.314 54.194 54.000 -0.201 0.000 1.027 167 D CB 0.493 41.246 40.800 -0.078 0.000 1.084 167 D HN 0.662 nan 8.370 nan 0.000 0.514 168 K N 0.790 120.939 120.400 -0.418 0.000 2.288 168 K HA -0.081 4.239 4.320 -0.001 0.000 0.201 168 K C 1.794 178.319 176.600 -0.125 0.000 1.048 168 K CA 0.399 56.470 56.287 -0.360 0.000 0.956 168 K CB 0.408 32.629 32.500 -0.465 0.000 0.746 168 K HN 0.172 nan 8.250 nan 0.000 0.461 169 E N 0.804 120.944 120.200 -0.099 0.000 2.106 169 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 169 E C 1.284 177.888 176.600 0.007 0.000 0.984 169 E CA 0.990 57.368 56.400 -0.037 0.000 0.806 169 E CB -0.137 29.539 29.700 -0.040 0.000 0.750 169 E HN 0.407 nan 8.360 nan 0.000 0.458 170 N N -0.999 117.707 118.700 0.010 0.000 2.197 170 N HA 0.128 4.868 4.740 -0.001 0.000 0.201 170 N C 1.424 176.984 175.510 0.083 0.000 1.148 170 N CA 0.047 53.121 53.050 0.042 0.000 0.883 170 N CB 0.383 38.886 38.487 0.026 0.000 1.012 170 N HN 0.209 nan 8.380 nan 0.000 0.507 171 I N 2.125 122.766 120.570 0.117 0.000 2.226 171 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 171 I C 2.134 178.389 176.117 0.230 0.000 1.100 171 I CA 0.914 62.332 61.300 0.198 0.000 1.374 171 I CB -0.296 37.881 38.000 0.295 0.000 1.057 171 I HN 0.057 nan 8.210 nan 0.000 0.413 172 A N 0.018 123.009 122.820 0.284 0.000 1.883 172 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 172 A C 2.046 179.673 177.584 0.071 0.000 1.186 172 A CA 2.172 54.319 52.037 0.182 0.000 0.624 172 A CB -1.003 18.145 19.000 0.246 0.000 0.822 172 A HN 0.487 nan 8.150 nan 0.000 0.444 173 D N 0.044 120.497 120.400 0.088 0.000 2.104 173 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 173 D C 1.873 178.194 176.300 0.036 0.000 0.994 173 D CA 1.324 55.359 54.000 0.059 0.000 0.830 173 D CB -0.426 40.407 40.800 0.055 0.000 0.959 173 D HN 0.531 nan 8.370 nan 0.000 0.452 174 I N 1.406 122.001 120.570 0.042 0.000 2.208 174 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 174 I C 2.429 178.543 176.117 -0.005 0.000 1.097 174 I CA 0.957 62.276 61.300 0.031 0.000 1.363 174 I CB -0.306 37.728 38.000 0.056 0.000 1.051 174 I HN 0.065 nan 8.210 nan 0.000 0.413 175 I N -1.795 118.742 120.570 -0.054 0.000 3.428 175 I HA 0.265 4.435 4.170 -0.001 0.000 0.286 175 I C 1.443 177.468 176.117 -0.153 0.000 1.287 175 I CA 0.848 62.053 61.300 -0.160 0.000 1.396 175 I CB -0.182 37.620 38.000 -0.330 0.000 1.062 175 I HN 0.334 nan 8.210 nan 0.000 0.471 176 G N 0.365 109.134 108.800 -0.051 0.000 2.157 176 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.239 176 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.239 176 G C -0.154 174.857 174.900 0.186 0.000 0.982 176 G CA -0.215 44.916 45.100 0.051 0.000 0.650 176 G HN 0.342 nan 8.290 nan 0.000 0.527 177 Y N 0.981 121.224 120.300 -0.094 0.000 2.307 177 Y HA 0.529 5.079 4.550 -0.001 0.000 0.324 177 Y C 0.605 176.512 175.900 0.011 0.000 1.238 177 Y CA -1.977 56.050 58.100 -0.122 0.000 1.280 177 Y CB 0.802 39.017 38.460 -0.410 0.000 1.248 177 Y HN 0.110 nan 8.280 nan 0.000 0.508 178 D N 0.801 121.361 120.400 0.266 0.000 2.342 178 D HA 0.006 4.646 4.640 -0.001 0.000 0.260 178 D C 0.878 177.278 176.300 0.166 0.000 1.278 178 D CA 0.192 54.289 54.000 0.162 0.000 0.910 178 D CB 0.726 41.573 40.800 0.078 0.000 1.079 178 D HN 0.581 nan 8.370 nan 0.000 0.496 179 S N 2.160 117.935 115.700 0.126 0.000 2.515 179 S HA -0.173 4.297 4.470 -0.001 0.000 0.231 179 S C 1.418 176.059 174.600 0.069 0.000 0.987 179 S CA 0.555 58.832 58.200 0.128 0.000 0.936 179 S CB 0.137 63.403 63.200 0.109 0.000 0.766 179 S HN 0.500 nan 8.310 nan 0.000 0.528 180 D N 1.472 121.882 120.400 0.018 0.000 2.194 180 D HA -0.001 4.639 4.640 -0.001 0.000 0.204 180 D C 2.111 178.361 176.300 -0.084 0.000 0.964 180 D CA 0.749 54.735 54.000 -0.024 0.000 0.846 180 D CB 0.006 40.785 40.800 -0.034 0.000 0.962 180 D HN 0.452 nan 8.370 nan 0.000 0.490 181 R N -1.620 118.773 120.500 -0.179 0.000 2.146 181 R HA 0.068 4.408 4.340 -0.001 0.000 0.206 181 R C -0.265 175.775 176.300 -0.433 0.000 1.049 181 R CA 0.279 56.130 56.100 -0.416 0.000 1.029 181 R CB 0.227 30.077 30.300 -0.750 0.000 0.949 181 R HN 0.084 nan 8.270 nan 0.000 0.471 182 Y N 0.939 121.255 120.300 0.027 0.000 2.328 182 Y HA 0.313 4.863 4.550 -0.001 0.000 0.337 182 Y C -0.384 175.670 175.900 0.258 0.000 0.966 182 Y CA -1.356 56.810 58.100 0.111 0.000 1.136 182 Y CB 1.936 40.396 38.460 0.001 0.000 1.170 182 Y HN -0.178 nan 8.280 nan 0.000 0.470 183 V N 2.193 122.361 119.914 0.423 0.000 2.483 183 V HA 0.710 4.830 4.120 -0.001 0.000 0.295 183 V C -2.717 173.591 176.094 0.356 0.000 1.035 183 V CA -2.972 59.527 62.300 0.332 0.000 0.896 183 V CB 1.623 33.542 31.823 0.160 0.000 0.986 183 V HN 0.512 nan 8.190 nan 0.000 0.447 184 P HA 0.277 nan 4.420 nan 0.000 0.276 184 P C 0.301 177.567 177.300 -0.056 0.000 1.230 184 P CA -0.035 62.955 63.100 -0.183 0.000 0.776 184 P CB 2.139 33.722 31.700 -0.194 0.000 0.888 185 V N 3.843 123.740 119.914 -0.028 0.000 2.599 185 V HA 0.174 4.293 4.120 -0.001 0.000 0.237 185 V C 1.075 177.217 176.094 0.080 0.000 1.081 185 V CA 1.049 63.372 62.300 0.039 0.000 1.107 185 V CB -0.424 31.447 31.823 0.080 0.000 0.808 185 V HN 0.588 nan 8.190 nan 0.000 0.486 186 L N -2.226 119.072 121.223 0.125 0.000 2.720 186 L HA 0.961 5.300 4.340 -0.001 0.000 0.261 186 L C -1.122 175.798 176.870 0.084 0.000 1.046 186 L CA -0.835 54.133 54.840 0.212 0.000 0.886 186 L CB 1.838 43.971 42.059 0.124 0.000 1.493 186 L HN 0.019 nan 8.230 nan 0.000 0.407 187 A N 1.348 124.162 122.820 -0.010 0.000 2.330 187 A HA 0.928 5.248 4.320 -0.001 0.000 0.329 187 A C -0.771 176.774 177.584 -0.066 0.000 1.135 187 A CA -0.693 51.227 52.037 -0.194 0.000 0.817 187 A CB 1.349 20.077 19.000 -0.454 0.000 1.269 187 A HN 0.677 nan 8.150 nan 0.000 0.469 188 I N 1.315 121.833 120.570 -0.088 0.000 2.497 188 I HA 0.429 4.598 4.170 -0.001 0.000 0.284 188 I C 0.348 176.394 176.117 -0.117 0.000 1.060 188 I CA -0.443 60.818 61.300 -0.064 0.000 1.071 188 I CB 1.707 39.669 38.000 -0.062 0.000 1.216 188 I HN 0.720 nan 8.210 nan 0.000 0.442 189 A N 7.369 130.136 122.820 -0.088 0.000 2.401 189 A HA 0.714 5.034 4.320 -0.001 0.000 0.259 189 A C -0.608 176.790 177.584 -0.310 0.000 1.103 189 A CA -0.056 51.864 52.037 -0.195 0.000 0.789 189 A CB 0.704 19.700 19.000 -0.006 0.000 1.035 189 A HN 0.770 nan 8.150 nan 0.000 0.491 190 I N 1.571 121.800 120.570 -0.569 0.000 2.619 190 I HA 0.740 4.909 4.170 -0.001 0.000 0.292 190 I C 0.133 175.744 176.117 -0.843 0.000 1.100 190 I CA 0.159 61.119 61.300 -0.566 0.000 1.043 190 I CB 2.116 39.914 38.000 -0.335 0.000 1.239 190 I HN 0.942 nan 8.210 nan 0.000 0.420 191 G N 5.617 114.016 108.800 -0.668 0.000 2.341 191 G HA2 0.176 4.135 3.960 -0.001 0.000 0.299 191 G HA3 0.176 4.135 3.960 -0.001 0.000 0.299 191 G C -1.954 173.044 174.900 0.163 0.000 1.274 191 G CA -0.853 44.035 45.100 -0.353 0.000 0.853 191 G HN 0.655 nan 8.290 nan 0.000 0.493 192 K N 1.007 121.521 120.400 0.190 0.000 2.258 192 K HA 0.364 4.684 4.320 -0.001 0.000 0.284 192 K C 0.372 177.100 176.600 0.214 0.000 1.051 192 K CA -0.524 55.821 56.287 0.097 0.000 0.923 192 K CB 0.836 33.139 32.500 -0.329 0.000 1.046 192 K HN 0.544 nan 8.250 nan 0.000 0.474 193 K N 3.222 123.702 120.400 0.134 0.000 2.511 193 K HA -0.062 4.257 4.320 -0.001 0.000 0.280 193 K C 0.070 176.650 176.600 -0.032 0.000 1.008 193 K CA 0.546 56.839 56.287 0.010 0.000 1.050 193 K CB 0.685 33.163 32.500 -0.037 0.000 0.889 193 K HN 0.729 nan 8.250 nan 0.000 0.484 194 A N 4.180 126.948 122.820 -0.087 0.000 2.324 194 A HA 0.086 4.405 4.320 -0.001 0.000 0.220 194 A C 0.281 177.809 177.584 -0.094 0.000 1.209 194 A CA 0.195 52.193 52.037 -0.064 0.000 0.918 194 A CB 0.346 19.327 19.000 -0.032 0.000 0.959 194 A HN 0.780 nan 8.150 nan 0.000 0.507 195 Q N 0.411 120.124 119.800 -0.144 0.000 2.315 195 Q HA 0.310 4.650 4.340 -0.001 0.000 0.273 195 Q C -1.864 174.042 176.000 -0.156 0.000 1.053 195 Q CA -0.840 54.881 55.803 -0.137 0.000 0.817 195 Q CB 1.641 30.296 28.738 -0.138 0.000 1.326 195 Q HN 0.295 nan 8.270 nan 0.000 0.423 196 D N 1.504 121.817 120.400 -0.145 0.000 2.399 196 D HA 0.205 4.845 4.640 -0.001 0.000 0.241 196 D C -0.308 175.885 176.300 -0.178 0.000 1.133 196 D CA 0.321 54.233 54.000 -0.147 0.000 0.890 196 D CB 0.958 41.673 40.800 -0.142 0.000 1.201 196 D HN 0.634 nan 8.370 nan 0.000 0.432 197 A N 3.101 125.841 122.820 -0.133 0.000 2.445 197 A HA 0.054 4.373 4.320 -0.001 0.000 0.242 197 A C 0.315 177.827 177.584 -0.120 0.000 1.075 197 A CA -0.118 51.864 52.037 -0.091 0.000 0.777 197 A CB 0.138 19.113 19.000 -0.041 0.000 1.013 197 A HN 0.545 nan 8.150 nan 0.000 0.493 198 H N 1.337 120.383 119.070 -0.039 0.000 2.732 198 H HA 0.052 4.608 4.556 -0.001 0.000 0.351 198 H C -0.284 175.030 175.328 -0.023 0.000 1.090 198 H CA 0.110 56.141 56.048 -0.028 0.000 1.431 198 H CB 0.666 30.414 29.762 -0.023 0.000 1.447 198 H HN 0.677 nan 8.280 nan 0.000 0.582 199 D N 1.174 121.625 120.400 0.085 0.000 2.382 199 D HA 0.069 4.709 4.640 -0.001 0.000 0.240 199 D C 0.298 176.634 176.300 0.060 0.000 1.146 199 D CA 0.276 54.307 54.000 0.051 0.000 0.897 199 D CB 1.008 41.824 40.800 0.027 0.000 1.197 199 D HN 0.576 nan 8.370 nan 0.000 0.432 200 S N -1.086 114.635 115.700 0.034 0.000 2.627 200 S HA 0.646 5.116 4.470 -0.001 0.000 0.283 200 S C -0.331 174.278 174.600 0.015 0.000 1.127 200 S CA -0.960 57.254 58.200 0.024 0.000 0.863 200 S CB 1.418 64.630 63.200 0.021 0.000 1.121 200 S HN 0.294 nan 8.310 nan 0.000 0.479 201 V N -0.622 119.298 119.914 0.011 0.000 2.973 201 V HA 0.832 4.951 4.120 -0.001 0.000 0.314 201 V C -0.548 175.551 176.094 0.008 0.000 1.066 201 V CA -0.885 61.420 62.300 0.009 0.000 1.021 201 V CB 1.115 32.942 31.823 0.007 0.000 1.076 201 V HN 0.947 nan 8.190 nan 0.000 0.462 202 R N 1.797 122.302 120.500 0.009 0.000 2.807 202 R HA 0.614 4.954 4.340 -0.001 0.000 0.276 202 R C -0.749 175.556 176.300 0.008 0.000 0.979 202 R CA -1.007 55.098 56.100 0.009 0.000 0.928 202 R CB 1.855 32.161 30.300 0.010 0.000 1.191 202 R HN 0.847 nan 8.270 nan 0.000 0.471 203 L N 3.514 124.742 121.223 0.007 0.000 2.499 203 L HA 0.102 4.441 4.340 -0.001 0.000 0.281 203 L C -1.530 175.345 176.870 0.009 0.000 1.234 203 L CA -1.163 53.681 54.840 0.007 0.000 0.839 203 L CB 0.035 42.097 42.059 0.005 0.000 1.104 203 L HN 0.254 nan 8.230 nan 0.000 0.500 204 P HA -0.011 nan 4.420 nan 0.000 0.268 204 P C 0.734 178.042 177.300 0.014 0.000 1.205 204 P CA -0.028 63.080 63.100 0.014 0.000 0.771 204 P CB 0.463 32.172 31.700 0.015 0.000 0.858 205 I N -1.129 119.452 120.570 0.018 0.000 2.756 205 I HA -0.128 4.042 4.170 -0.001 0.000 0.262 205 I C 0.979 177.102 176.117 0.011 0.000 1.225 205 I CA 1.184 62.492 61.300 0.013 0.000 1.472 205 I CB -0.699 37.314 38.000 0.022 0.000 1.094 205 I HN 0.060 nan 8.210 nan 0.000 0.454 206 D N 1.814 122.228 120.400 0.023 0.000 2.309 206 D HA -0.144 4.495 4.640 -0.001 0.000 0.212 206 D C 1.333 177.639 176.300 0.010 0.000 0.968 206 D CA 1.065 55.080 54.000 0.024 0.000 0.882 206 D CB -0.186 40.634 40.800 0.034 0.000 0.918 206 D HN 0.507 nan 8.370 nan 0.000 0.503 207 D N -0.428 119.976 120.400 0.006 0.000 2.339 207 D HA -0.032 4.607 4.640 -0.001 0.000 0.217 207 D C 1.915 178.210 176.300 -0.007 0.000 1.050 207 D CA 0.230 54.231 54.000 0.001 0.000 0.856 207 D CB 0.933 41.735 40.800 0.004 0.000 0.922 207 D HN 0.240 nan 8.370 nan 0.000 0.518 208 V N -1.726 118.179 119.914 -0.015 0.000 3.562 208 V HA 0.345 4.464 4.120 -0.001 0.000 0.270 208 V C 0.241 176.305 176.094 -0.050 0.000 1.418 208 V CA -0.314 61.971 62.300 -0.025 0.000 1.033 208 V CB 0.214 32.026 31.823 -0.018 0.000 0.820 208 V HN -0.023 nan 8.190 nan 0.000 0.441 209 R N 1.483 121.939 120.500 -0.073 0.000 2.771 209 R HA 0.851 5.191 4.340 -0.001 0.000 0.274 209 R C -0.868 175.328 176.300 -0.173 0.000 0.987 209 R CA -0.198 55.814 56.100 -0.147 0.000 0.908 209 R CB 1.331 31.506 30.300 -0.208 0.000 1.213 209 R HN 0.576 nan 8.270 nan 0.000 0.468 210 E N 1.241 121.299 120.200 -0.237 0.000 2.429 210 E HA 0.480 4.830 4.350 -0.001 0.000 0.276 210 E C -1.451 174.961 176.600 -0.314 0.000 0.953 210 E CA -1.024 55.260 56.400 -0.193 0.000 0.787 210 E CB 1.564 31.239 29.700 -0.042 0.000 1.307 210 E HN 0.374 nan 8.360 nan 0.000 0.458 211 F N 1.127 121.083 119.950 0.010 0.000 2.415 211 F HA 0.467 4.993 4.527 -0.001 0.000 0.348 211 F C -0.079 175.726 175.800 0.009 0.000 1.119 211 F CA -0.472 57.534 58.000 0.010 0.000 1.069 211 F CB 1.074 40.079 39.000 0.009 0.000 1.124 211 F HN 0.255 nan 8.300 nan 0.000 0.472 212 L N 0.000 121.318 121.223 0.158 0.000 2.949 212 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 212 L CA 0.000 54.898 54.840 0.097 0.000 0.813 212 L CB 0.000 42.089 42.059 0.049 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502