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 2pak_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENKVINFKKI IDSRGSLVAI EENKNIPFSI KRVYYIFDTK GEEPRGFHAN DATA SEQUENCE KKLEQVLVCL NGSCRVILDD GNIIQEITLD SPAVGLYVGP AVWHEMHDFS DATA SEQUENCE SDCVMMVLAS DYYDETDYIR QYDNFKKYIA KINLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.004 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 N N 0.021 118.732 118.700 0.018 0.000 2.193 3 N HA 0.144 4.882 4.740 -0.003 0.000 0.210 3 N C 1.174 176.722 175.510 0.064 0.000 1.215 3 N CA 0.058 53.120 53.050 0.021 0.000 0.901 3 N CB 0.616 39.121 38.487 0.029 0.000 1.060 3 N HN -0.071 nan 8.380 nan 0.000 0.508 4 K N 0.745 121.195 120.400 0.084 0.000 2.172 4 K HA 0.277 4.594 4.320 -0.003 0.000 0.203 4 K C 0.384 177.033 176.600 0.081 0.000 1.040 4 K CA 0.042 56.410 56.287 0.134 0.000 0.974 4 K CB -0.249 32.310 32.500 0.098 0.000 0.857 4 K HN -0.002 nan 8.250 nan 0.000 0.464 5 V N 2.772 122.694 119.914 0.014 0.000 2.637 5 V HA 0.145 4.263 4.120 -0.003 0.000 0.296 5 V C 0.194 176.225 176.094 -0.105 0.000 1.046 5 V CA -0.097 62.180 62.300 -0.040 0.000 1.066 5 V CB 0.616 32.411 31.823 -0.047 0.000 0.968 5 V HN 0.119 nan 8.190 nan 0.000 0.483 6 I N 5.267 125.715 120.570 -0.204 0.000 2.436 6 I HA 0.400 4.568 4.170 -0.003 0.000 0.289 6 I C -0.359 175.436 176.117 -0.537 0.000 1.010 6 I CA -0.613 60.447 61.300 -0.400 0.000 1.098 6 I CB 1.821 39.471 38.000 -0.583 0.000 1.266 6 I HN 0.508 nan 8.210 nan 0.000 0.434 7 N N 6.988 125.439 118.700 -0.415 0.000 2.485 7 N HA 0.376 5.114 4.740 -0.003 0.000 0.243 7 N C -0.980 174.380 175.510 -0.250 0.000 0.987 7 N CA -0.149 52.730 53.050 -0.285 0.000 0.940 7 N CB 0.964 39.371 38.487 -0.133 0.000 1.122 7 N HN 0.345 nan 8.380 nan 0.000 0.509 8 F N 0.967 120.906 119.950 -0.017 0.000 2.396 8 F HA 0.187 4.712 4.527 -0.003 0.000 0.343 8 F C 1.325 177.112 175.800 -0.021 0.000 1.104 8 F CA -0.999 56.987 58.000 -0.023 0.000 1.161 8 F CB 1.200 40.185 39.000 -0.025 0.000 1.146 8 F HN 0.154 nan 8.300 nan 0.000 0.522 9 K N 4.480 124.997 120.400 0.195 0.000 2.436 9 K HA 0.048 4.366 4.320 -0.003 0.000 0.282 9 K C -0.564 176.083 176.600 0.078 0.000 1.044 9 K CA -0.170 56.174 56.287 0.094 0.000 1.028 9 K CB 0.482 33.017 32.500 0.058 0.000 0.919 9 K HN 0.601 nan 8.250 nan 0.000 0.474 10 K N 5.483 125.917 120.400 0.056 0.000 2.164 10 K HA 0.301 4.619 4.320 -0.003 0.000 0.258 10 K C -0.807 175.803 176.600 0.017 0.000 0.951 10 K CA -0.832 55.477 56.287 0.037 0.000 0.844 10 K CB 0.835 33.359 32.500 0.040 0.000 1.099 10 K HN 0.533 nan 8.250 nan 0.000 0.435 11 I N 6.108 126.682 120.570 0.006 0.000 2.362 11 I HA 0.341 4.509 4.170 -0.003 0.000 0.289 11 I C -0.181 175.935 176.117 -0.002 0.000 0.994 11 I CA -0.603 60.697 61.300 -0.001 0.000 1.158 11 I CB 1.105 39.101 38.000 -0.008 0.000 1.315 11 I HN 0.577 nan 8.210 nan 0.000 0.451 12 I N 5.984 126.554 120.570 -0.001 0.000 2.465 12 I HA 0.355 4.523 4.170 -0.003 0.000 0.291 12 I C -0.575 175.540 176.117 -0.003 0.000 1.014 12 I CA -0.474 60.825 61.300 -0.002 0.000 1.093 12 I CB 2.172 40.172 38.000 0.000 0.000 1.267 12 I HN 0.568 nan 8.210 nan 0.000 0.431 13 D N 2.243 122.640 120.400 -0.005 0.000 2.867 13 D HA 0.258 4.896 4.640 -0.003 0.000 0.308 13 D C 0.632 176.929 176.300 -0.005 0.000 1.202 13 D CA -0.460 53.537 54.000 -0.005 0.000 1.035 13 D CB 0.489 41.285 40.800 -0.007 0.000 1.427 13 D HN 0.333 nan 8.370 nan 0.000 0.570 14 S N -0.687 115.010 115.700 -0.005 0.000 2.399 14 S HA -0.161 4.307 4.470 -0.003 0.000 0.231 14 S C 1.668 176.264 174.600 -0.006 0.000 1.022 14 S CA 0.979 59.176 58.200 -0.005 0.000 0.983 14 S CB -0.453 62.744 63.200 -0.005 0.000 0.803 14 S HN 0.450 nan 8.310 nan 0.000 0.480 15 R N 1.184 121.680 120.500 -0.007 0.000 2.140 15 R HA 0.419 4.757 4.340 -0.003 0.000 0.213 15 R C 1.470 177.764 176.300 -0.010 0.000 1.059 15 R CA 0.737 56.832 56.100 -0.009 0.000 1.000 15 R CB -0.030 30.264 30.300 -0.010 0.000 0.910 15 R HN 0.520 nan 8.270 nan 0.000 0.455 16 G N -1.286 107.508 108.800 -0.009 0.000 2.564 16 G HA2 0.107 4.065 3.960 -0.003 0.000 0.139 16 G HA3 0.107 4.065 3.960 -0.003 0.000 0.139 16 G C -1.323 173.571 174.900 -0.009 0.000 1.147 16 G CA -0.637 44.458 45.100 -0.010 0.000 1.031 16 G HN 0.055 nan 8.290 nan 0.000 0.482 17 S N -0.628 115.065 115.700 -0.012 0.000 2.549 17 S HA 0.781 5.249 4.470 -0.003 0.000 0.280 17 S C -1.230 173.360 174.600 -0.017 0.000 1.109 17 S CA -0.405 57.788 58.200 -0.010 0.000 0.905 17 S CB 1.954 65.152 63.200 -0.004 0.000 1.081 17 S HN 1.057 nan 8.310 nan 0.000 0.477 18 L N 2.697 123.909 121.223 -0.018 0.000 2.408 18 L HA 0.857 5.195 4.340 -0.003 0.000 0.268 18 L C -1.812 175.039 176.870 -0.031 0.000 0.986 18 L CA -0.473 54.350 54.840 -0.029 0.000 0.820 18 L CB 1.654 43.694 42.059 -0.030 0.000 1.303 18 L HN 0.508 nan 8.230 nan 0.000 0.411 19 V N 3.895 123.776 119.914 -0.054 0.000 2.623 19 V HA 0.839 4.957 4.120 -0.003 0.000 0.304 19 V C -0.451 175.558 176.094 -0.141 0.000 1.054 19 V CA -0.348 61.904 62.300 -0.079 0.000 0.882 19 V CB 1.680 33.462 31.823 -0.068 0.000 1.002 19 V HN 0.873 nan 8.190 nan 0.000 0.424 20 A N 6.177 128.900 122.820 -0.160 0.000 2.330 20 A HA 0.900 5.218 4.320 -0.003 0.000 0.313 20 A C -0.793 176.624 177.584 -0.279 0.000 1.124 20 A CA -0.479 51.447 52.037 -0.185 0.000 0.774 20 A CB 0.790 19.722 19.000 -0.114 0.000 1.198 20 A HN 0.758 nan 8.150 nan 0.000 0.465 21 I N 1.420 121.786 120.570 -0.341 0.000 2.437 21 I HA 0.385 4.553 4.170 -0.003 0.000 0.298 21 I C -0.041 175.947 176.117 -0.215 0.000 0.984 21 I CA -0.249 60.813 61.300 -0.398 0.000 1.214 21 I CB 1.850 39.535 38.000 -0.525 0.000 1.365 21 I HN 0.669 nan 8.210 nan 0.000 0.469 22 E N 5.206 125.309 120.200 -0.162 0.000 2.255 22 E HA 0.140 4.487 4.350 -0.003 0.000 0.256 22 E C -0.875 175.657 176.600 -0.114 0.000 0.887 22 E CA -0.639 55.693 56.400 -0.112 0.000 0.782 22 E CB 1.706 31.359 29.700 -0.079 0.000 1.214 22 E HN 0.619 nan 8.360 nan 0.000 0.417 23 E N 4.775 124.905 120.200 -0.116 0.000 2.900 23 E HA -0.230 4.118 4.350 -0.003 0.000 0.259 23 E C -0.176 176.360 176.600 -0.106 0.000 0.918 23 E CA 0.326 56.647 56.400 -0.131 0.000 0.960 23 E CB 0.047 29.697 29.700 -0.084 0.000 0.908 23 E HN 0.526 nan 8.360 nan 0.000 0.511 24 N N 2.260 120.875 118.700 -0.140 0.000 2.900 24 N HA -0.213 4.525 4.740 -0.003 0.000 0.240 24 N C -0.032 175.437 175.510 -0.068 0.000 0.953 24 N CA 1.918 54.915 53.050 -0.087 0.000 0.950 24 N CB -0.924 37.538 38.487 -0.041 0.000 1.102 24 N HN 0.648 nan 8.380 nan 0.000 0.593 25 K N 0.236 120.592 120.400 -0.073 0.000 2.230 25 K HA 0.181 4.499 4.320 -0.003 0.000 0.219 25 K C 1.102 177.685 176.600 -0.029 0.000 1.033 25 K CA 1.044 57.303 56.287 -0.046 0.000 0.937 25 K CB -0.005 32.471 32.500 -0.041 0.000 1.018 25 K HN 0.248 nan 8.250 nan 0.000 0.463 26 N N 1.168 119.862 118.700 -0.011 0.000 2.251 26 N HA 0.134 4.872 4.740 -0.003 0.000 0.217 26 N C -0.411 175.158 175.510 0.099 0.000 1.124 26 N CA -0.176 52.920 53.050 0.077 0.000 0.843 26 N CB -0.183 38.425 38.487 0.201 0.000 1.024 26 N HN 0.280 nan 8.380 nan 0.000 0.501 27 I N -5.019 115.515 120.570 -0.060 0.000 2.644 27 I HA 0.478 4.646 4.170 -0.003 0.000 0.291 27 I C -2.621 173.319 176.117 -0.294 0.000 1.180 27 I CA -2.303 58.875 61.300 -0.203 0.000 1.040 27 I CB 2.881 40.691 38.000 -0.318 0.000 1.255 27 I HN -0.356 nan 8.210 nan 0.000 0.422 28 P HA 0.064 nan 4.420 nan 0.000 0.251 28 P C -0.640 176.714 177.300 0.091 0.000 1.251 28 P CA 0.854 63.901 63.100 -0.088 0.000 0.763 28 P CB -0.729 30.905 31.700 -0.110 0.000 1.067 29 F N -4.430 115.526 119.950 0.011 0.000 2.789 29 F HA 0.644 5.170 4.527 -0.003 0.000 0.319 29 F C -0.680 175.130 175.800 0.017 0.000 1.168 29 F CA -1.651 56.363 58.000 0.024 0.000 0.934 29 F CB 0.187 39.222 39.000 0.058 0.000 1.375 29 F HN -0.535 nan 8.300 nan 0.000 0.480 30 S N 1.337 117.216 115.700 0.299 0.000 2.475 30 S HA 0.555 5.023 4.470 -0.003 0.000 0.281 30 S C -0.216 174.531 174.600 0.246 0.000 1.198 30 S CA -0.553 57.742 58.200 0.157 0.000 1.063 30 S CB 0.412 63.669 63.200 0.095 0.000 0.972 30 S HN 0.472 nan 8.310 nan 0.000 0.486 31 I N 3.739 124.378 120.570 0.115 0.000 2.436 31 I HA 0.134 4.302 4.170 -0.003 0.000 0.289 31 I C 1.255 177.411 176.117 0.065 0.000 1.083 31 I CA 0.206 61.585 61.300 0.131 0.000 1.372 31 I CB 0.470 38.500 38.000 0.051 0.000 1.408 31 I HN 0.652 nan 8.210 nan 0.000 0.516 32 K N 5.328 125.741 120.400 0.023 0.000 2.391 32 K HA 0.233 4.550 4.320 -0.003 0.000 0.197 32 K C 0.370 176.920 176.600 -0.085 0.000 1.087 32 K CA -0.043 56.151 56.287 -0.154 0.000 1.012 32 K CB 0.894 33.128 32.500 -0.443 0.000 0.925 32 K HN 0.558 nan 8.250 nan 0.000 0.547 33 R N 0.399 120.932 120.500 0.055 0.000 2.561 33 R HA 0.265 4.603 4.340 -0.003 0.000 0.266 33 R C -2.002 174.419 176.300 0.202 0.000 1.091 33 R CA -0.461 55.741 56.100 0.171 0.000 0.927 33 R CB 1.797 32.226 30.300 0.216 0.000 1.240 33 R HN -0.200 nan 8.270 nan 0.000 0.449 34 V N 5.421 125.465 119.914 0.216 0.000 2.407 34 V HA 0.454 4.572 4.120 -0.003 0.000 0.291 34 V C -1.060 175.202 176.094 0.281 0.000 1.018 34 V CA -0.618 61.807 62.300 0.208 0.000 0.842 34 V CB 0.958 32.890 31.823 0.182 0.000 0.996 34 V HN 0.719 nan 8.190 nan 0.000 0.426 35 Y N 4.705 125.112 120.300 0.178 0.000 2.562 35 Y HA 0.932 5.480 4.550 -0.004 0.000 0.343 35 Y C -1.036 175.000 175.900 0.227 0.000 1.025 35 Y CA -1.696 56.453 58.100 0.082 0.000 1.082 35 Y CB 1.876 40.339 38.460 0.005 0.000 1.264 35 Y HN 0.648 nan 8.280 nan 0.000 0.478 36 Y N 0.112 120.604 120.300 0.321 0.000 2.552 36 Y HA 0.768 5.316 4.550 -0.003 0.000 0.337 36 Y C -2.020 174.129 175.900 0.415 0.000 1.094 36 Y CA -2.163 56.094 58.100 0.263 0.000 1.028 36 Y CB 1.076 39.640 38.460 0.173 0.000 1.321 36 Y HN 0.630 nan 8.280 nan 0.000 0.456 37 I N 4.459 125.344 120.570 0.526 0.000 2.441 37 I HA 0.696 4.864 4.170 -0.003 0.000 0.295 37 I C -0.803 175.596 176.117 0.470 0.000 0.994 37 I CA -0.698 60.815 61.300 0.355 0.000 1.144 37 I CB 1.314 39.435 38.000 0.202 0.000 1.314 37 I HN 0.720 nan 8.210 nan 0.000 0.445 38 F N 1.150 121.172 119.950 0.120 0.000 2.831 38 F HA 0.502 5.027 4.527 -0.003 0.000 0.318 38 F C -0.344 175.481 175.800 0.042 0.000 1.174 38 F CA -1.183 56.878 58.000 0.102 0.000 0.918 38 F CB 0.789 39.871 39.000 0.136 0.000 1.364 38 F HN 0.396 nan 8.300 nan 0.000 0.475 39 D N 0.114 120.660 120.400 0.243 0.000 2.911 39 D HA -0.173 4.465 4.640 -0.003 0.000 0.227 39 D C 0.385 176.670 176.300 -0.025 0.000 1.164 39 D CA 1.413 55.478 54.000 0.108 0.000 0.782 39 D CB -1.795 39.081 40.800 0.127 0.000 1.094 39 D HN 0.986 nan 8.370 nan 0.000 0.425 40 T N -1.230 113.304 114.554 -0.032 0.000 2.788 40 T HA 0.265 4.613 4.350 -0.003 0.000 0.333 40 T C 0.471 175.142 174.700 -0.048 0.000 1.090 40 T CA 0.354 62.392 62.100 -0.103 0.000 1.094 40 T CB 1.918 70.712 68.868 -0.123 0.000 0.999 40 T HN 0.613 nan 8.240 nan 0.000 0.549 41 K N -0.721 119.635 120.400 -0.075 0.000 2.736 41 K HA 0.556 4.874 4.320 -0.003 0.000 0.290 41 K C -0.261 176.312 176.600 -0.046 0.000 1.033 41 K CA -0.637 55.629 56.287 -0.034 0.000 0.852 41 K CB 0.766 33.247 32.500 -0.032 0.000 1.494 41 K HN 1.840 nan 8.250 nan 0.000 0.378 42 G N 0.986 109.778 108.800 -0.014 0.000 2.712 42 G HA2 -0.124 3.833 3.960 -0.003 0.000 0.683 42 G HA3 -0.124 3.833 3.960 -0.003 0.000 0.683 42 G C -0.506 174.405 174.900 0.018 0.000 1.320 42 G CA -0.076 45.017 45.100 -0.012 0.000 0.847 42 G HN 0.716 nan 8.290 nan 0.000 0.553 43 E N -0.186 120.026 120.200 0.020 0.000 2.693 43 E HA 0.293 4.641 4.350 -0.003 0.000 0.214 43 E C -0.306 176.322 176.600 0.047 0.000 0.990 43 E CA -0.193 56.237 56.400 0.051 0.000 1.047 43 E CB 0.906 30.635 29.700 0.048 0.000 1.039 43 E HN 0.403 nan 8.360 nan 0.000 0.475 44 E N 2.669 122.875 120.200 0.011 0.000 2.156 44 E HA 0.215 4.563 4.350 -0.003 0.000 0.279 44 E C -2.083 174.514 176.600 -0.005 0.000 0.965 44 E CA -2.089 54.303 56.400 -0.013 0.000 0.789 44 E CB 0.793 30.463 29.700 -0.051 0.000 1.098 44 E HN 0.004 nan 8.360 nan 0.000 0.397 45 P HA 0.245 nan 4.420 nan 0.000 0.282 45 P C -0.662 176.652 177.300 0.024 0.000 1.286 45 P CA -0.556 62.558 63.100 0.023 0.000 0.777 45 P CB 0.704 32.357 31.700 -0.079 0.000 1.184 46 R N -1.911 118.644 120.500 0.092 0.000 2.867 46 R HA 0.575 4.913 4.340 -0.003 0.000 0.268 46 R C 0.236 176.551 176.300 0.026 0.000 1.014 46 R CA 0.197 56.336 56.100 0.065 0.000 0.946 46 R CB 1.151 31.477 30.300 0.044 0.000 1.208 46 R HN 0.795 nan 8.270 nan 0.000 0.477 47 G N 1.245 109.982 108.800 -0.104 0.000 2.545 47 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.240 47 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.240 47 G C -0.338 174.185 174.900 -0.628 0.000 1.172 47 G CA -0.035 44.730 45.100 -0.559 0.000 0.949 47 G HN 1.056 nan 8.290 nan 0.000 0.574 48 F N 1.111 120.362 119.950 -1.164 0.000 2.969 48 F HA -0.018 4.506 4.527 -0.004 0.000 0.326 48 F C 0.726 175.508 175.800 -1.696 0.000 0.933 48 F CA 1.812 59.073 58.000 -1.232 0.000 1.229 48 F CB -1.853 36.936 39.000 -0.352 0.000 1.320 48 F HN 1.298 nan 8.300 nan 0.000 0.657 49 H N -1.636 116.380 119.070 -1.756 0.000 2.932 49 H HA 0.901 5.455 4.556 -0.004 0.000 0.307 49 H C -1.056 173.784 175.328 -0.814 0.000 1.391 49 H CA -0.868 54.542 56.048 -1.063 0.000 1.130 49 H CB 1.601 31.125 29.762 -0.396 0.000 1.836 49 H HN 0.336 nan 8.280 nan 0.000 0.522 50 A N 1.003 123.861 122.820 0.065 0.000 2.469 50 A HA 0.571 4.889 4.320 -0.003 0.000 0.299 50 A C -1.195 176.508 177.584 0.198 0.000 1.098 50 A CA -0.928 51.206 52.037 0.162 0.000 0.737 50 A CB 1.810 20.906 19.000 0.159 0.000 1.312 50 A HN 0.719 nan 8.150 nan 0.000 0.414 51 N N -0.282 118.508 118.700 0.150 0.000 2.319 51 N HA 0.411 5.149 4.740 -0.003 0.000 0.305 51 N C 0.510 176.026 175.510 0.010 0.000 1.103 51 N CA -0.751 52.279 53.050 -0.033 0.000 0.815 51 N CB 1.988 40.399 38.487 -0.128 0.000 1.288 51 N HN 0.628 nan 8.380 nan 0.000 0.493 52 K N 0.816 121.174 120.400 -0.070 0.000 2.067 52 K HA 0.101 4.419 4.320 -0.003 0.000 0.203 52 K C 0.620 177.252 176.600 0.053 0.000 1.048 52 K CA 0.834 57.130 56.287 0.015 0.000 0.954 52 K CB 0.225 32.692 32.500 -0.055 0.000 0.737 52 K HN 0.370 nan 8.250 nan 0.000 0.444 53 K N 0.409 120.790 120.400 -0.032 0.000 2.399 53 K HA 0.159 4.477 4.320 -0.003 0.000 0.196 53 K C 0.657 177.206 176.600 -0.086 0.000 1.117 53 K CA -0.186 56.081 56.287 -0.035 0.000 0.965 53 K CB 0.131 32.607 32.500 -0.039 0.000 0.983 53 K HN 0.014 nan 8.250 nan 0.000 0.531 54 L N 3.160 124.301 121.223 -0.137 0.000 2.540 54 L HA -0.045 4.292 4.340 -0.003 0.000 0.276 54 L C -0.290 176.443 176.870 -0.228 0.000 1.212 54 L CA 0.655 55.380 54.840 -0.191 0.000 0.893 54 L CB 0.331 42.270 42.059 -0.201 0.000 1.138 54 L HN 0.067 nan 8.230 nan 0.000 0.491 55 E N 4.723 124.692 120.200 -0.385 0.000 2.151 55 E HA 0.401 4.749 4.350 -0.003 0.000 0.275 55 E C -1.037 175.154 176.600 -0.682 0.000 0.936 55 E CA -0.598 55.480 56.400 -0.537 0.000 0.777 55 E CB 1.810 31.047 29.700 -0.772 0.000 1.108 55 E HN 0.592 nan 8.360 nan 0.000 0.401 56 Q N 0.810 120.396 119.800 -0.358 0.000 2.528 56 Q HA 0.628 4.966 4.340 -0.003 0.000 0.289 56 Q C -1.530 174.575 176.000 0.176 0.000 1.091 56 Q CA -0.929 54.837 55.803 -0.063 0.000 0.797 56 Q CB 2.845 31.513 28.738 -0.117 0.000 1.466 56 Q HN 0.285 nan 8.270 nan 0.000 0.436 57 V N 1.924 121.988 119.914 0.250 0.000 2.610 57 V HA 0.352 4.470 4.120 -0.003 0.000 0.298 57 V C -1.486 174.676 176.094 0.114 0.000 1.067 57 V CA -0.750 61.696 62.300 0.244 0.000 0.894 57 V CB 1.380 33.413 31.823 0.351 0.000 1.015 57 V HN 0.514 nan 8.190 nan 0.000 0.432 58 L N 5.476 126.734 121.223 0.058 0.000 2.275 58 L HA 0.684 5.022 4.340 -0.003 0.000 0.288 58 L C -0.098 176.811 176.870 0.065 0.000 1.046 58 L CA -0.090 54.765 54.840 0.025 0.000 0.805 58 L CB 1.645 43.697 42.059 -0.013 0.000 1.193 58 L HN 0.478 nan 8.230 nan 0.000 0.426 59 V N 2.030 121.984 119.914 0.066 0.000 2.525 59 V HA 0.221 4.339 4.120 -0.003 0.000 0.299 59 V C -0.357 175.776 176.094 0.065 0.000 1.034 59 V CA -0.754 61.599 62.300 0.090 0.000 0.863 59 V CB 1.852 33.748 31.823 0.123 0.000 0.999 59 V HN 0.862 nan 8.190 nan 0.000 0.423 60 C N 6.591 125.923 119.300 0.053 0.000 2.311 60 C HA 0.351 4.809 4.460 -0.003 0.000 0.357 60 C C 1.743 176.760 174.990 0.045 0.000 1.086 60 C CA -0.282 58.764 59.018 0.047 0.000 1.486 60 C CB -1.665 26.088 27.740 0.022 0.000 1.974 60 C HN 0.934 nan 8.230 nan 0.000 0.508 61 L N 3.485 124.734 121.223 0.043 0.000 2.376 61 L HA 0.079 4.417 4.340 -0.003 0.000 0.219 61 L C 0.738 177.619 176.870 0.020 0.000 1.133 61 L CA 0.908 55.759 54.840 0.018 0.000 0.816 61 L CB -0.434 41.615 42.059 -0.016 0.000 0.933 61 L HN 0.706 nan 8.230 nan 0.000 0.449 62 N N -1.525 117.200 118.700 0.041 0.000 2.516 62 N HA 0.458 5.196 4.740 -0.003 0.000 0.268 62 N C -0.116 175.429 175.510 0.058 0.000 1.096 62 N CA 0.607 53.681 53.050 0.041 0.000 0.954 62 N CB 1.533 40.041 38.487 0.036 0.000 1.676 62 N HN 0.139 nan 8.380 nan 0.000 0.490 63 G N 1.281 110.108 108.800 0.046 0.000 2.552 63 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.265 63 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.265 63 G C -0.787 174.134 174.900 0.036 0.000 1.234 63 G CA 0.161 45.290 45.100 0.048 0.000 0.944 63 G HN 1.517 nan 8.290 nan 0.000 0.568 64 S N -2.230 113.490 115.700 0.032 0.000 2.651 64 S HA 0.724 5.192 4.470 -0.003 0.000 0.279 64 S C -0.746 173.814 174.600 -0.067 0.000 1.148 64 S CA -0.004 58.191 58.200 -0.008 0.000 0.837 64 S CB 1.936 65.129 63.200 -0.012 0.000 1.138 64 S HN 2.197 nan 8.310 nan 0.000 0.478 65 C N 0.925 120.143 119.300 -0.137 0.000 2.782 65 C HA 0.733 5.191 4.460 -0.003 0.000 0.328 65 C C -0.894 173.977 174.990 -0.199 0.000 1.145 65 C CA -0.391 58.442 59.018 -0.308 0.000 1.358 65 C CB 1.379 28.847 27.740 -0.454 0.000 1.841 65 C HN 1.078 nan 8.230 nan 0.000 0.477 66 R N 4.179 124.569 120.500 -0.182 0.000 2.246 66 R HA 0.726 5.064 4.340 -0.003 0.000 0.332 66 R C -1.173 175.104 176.300 -0.038 0.000 0.974 66 R CA -0.236 55.817 56.100 -0.078 0.000 0.837 66 R CB 1.015 31.294 30.300 -0.034 0.000 1.145 66 R HN 0.676 nan 8.270 nan 0.000 0.467 67 V N 6.080 125.972 119.914 -0.038 0.000 2.630 67 V HA 0.516 4.634 4.120 -0.003 0.000 0.305 67 V C 0.216 176.315 176.094 0.008 0.000 1.046 67 V CA -0.819 61.476 62.300 -0.008 0.000 0.934 67 V CB 1.904 33.704 31.823 -0.039 0.000 1.003 67 V HN 0.660 nan 8.190 nan 0.000 0.451 68 I N 4.178 124.758 120.570 0.017 0.000 2.569 68 I HA 0.556 4.724 4.170 -0.003 0.000 0.296 68 I C -0.802 175.333 176.117 0.030 0.000 1.028 68 I CA -0.512 60.793 61.300 0.008 0.000 1.082 68 I CB 1.921 39.918 38.000 -0.004 0.000 1.264 68 I HN 0.291 nan 8.210 nan 0.000 0.429 69 L N 4.448 125.710 121.223 0.065 0.000 2.401 69 L HA 0.621 4.959 4.340 -0.003 0.000 0.266 69 L C -1.466 175.502 176.870 0.163 0.000 0.991 69 L CA -0.567 54.337 54.840 0.108 0.000 0.818 69 L CB 2.326 44.427 42.059 0.070 0.000 1.321 69 L HN 0.548 nan 8.230 nan 0.000 0.413 70 D N 1.077 121.624 120.400 0.245 0.000 2.861 70 D HA 0.185 4.823 4.640 -0.003 0.000 0.216 70 D C -1.024 175.540 176.300 0.440 0.000 1.323 70 D CA -0.404 53.786 54.000 0.316 0.000 0.917 70 D CB 1.787 42.814 40.800 0.378 0.000 1.582 70 D HN 0.553 nan 8.370 nan 0.000 0.576 71 D N 2.501 123.117 120.400 0.359 0.000 2.587 71 D HA 0.380 5.018 4.640 -0.003 0.000 0.233 71 D C 1.519 177.987 176.300 0.281 0.000 1.213 71 D CA 0.059 54.284 54.000 0.375 0.000 0.827 71 D CB 0.290 41.218 40.800 0.214 0.000 1.006 71 D HN 0.653 nan 8.370 nan 0.000 0.490 72 G N 0.925 109.949 108.800 0.373 0.000 2.990 72 G HA2 -0.492 3.466 3.960 -0.003 0.000 0.225 72 G HA3 -0.492 3.466 3.960 -0.003 0.000 0.225 72 G C 0.931 175.882 174.900 0.086 0.000 1.304 72 G CA 0.417 45.573 45.100 0.093 0.000 0.816 72 G HN 0.513 nan 8.290 nan 0.000 0.528 73 N N 0.600 119.345 118.700 0.075 0.000 2.057 73 N HA 0.128 4.866 4.740 -0.003 0.000 0.184 73 N C 0.834 176.394 175.510 0.084 0.000 1.093 73 N CA 1.316 54.401 53.050 0.058 0.000 0.902 73 N CB -0.099 38.419 38.487 0.051 0.000 1.040 73 N HN 0.540 nan 8.380 nan 0.000 0.435 74 I N 0.682 121.304 120.570 0.086 0.000 2.577 74 I HA 0.296 4.464 4.170 -0.003 0.000 0.300 74 I C -0.151 176.029 176.117 0.106 0.000 0.990 74 I CA -0.320 61.030 61.300 0.083 0.000 1.283 74 I CB 1.327 39.364 38.000 0.061 0.000 1.411 74 I HN 0.215 nan 8.210 nan 0.000 0.515 75 I N 3.486 124.109 120.570 0.088 0.000 2.392 75 I HA 0.395 4.563 4.170 -0.003 0.000 0.295 75 I C -0.398 175.755 176.117 0.061 0.000 0.985 75 I CA -0.464 60.889 61.300 0.088 0.000 1.221 75 I CB 1.530 39.574 38.000 0.072 0.000 1.366 75 I HN 0.675 nan 8.210 nan 0.000 0.467 76 Q N 4.409 124.245 119.800 0.061 0.000 2.423 76 Q HA 0.505 4.843 4.340 -0.003 0.000 0.278 76 Q C -1.167 174.847 176.000 0.024 0.000 1.097 76 Q CA -0.818 55.008 55.803 0.039 0.000 0.809 76 Q CB 3.294 32.058 28.738 0.042 0.000 1.391 76 Q HN 0.545 nan 8.270 nan 0.000 0.428 77 E N 2.324 122.528 120.200 0.007 0.000 2.275 77 E HA 0.622 4.970 4.350 -0.003 0.000 0.270 77 E C -1.710 174.883 176.600 -0.012 0.000 0.882 77 E CA -0.582 55.813 56.400 -0.009 0.000 0.758 77 E CB 1.580 31.264 29.700 -0.027 0.000 1.195 77 E HN 0.615 nan 8.360 nan 0.000 0.419 78 I N 3.436 123.995 120.570 -0.018 0.000 2.644 78 I HA 0.277 4.445 4.170 -0.003 0.000 0.291 78 I C -1.318 174.781 176.117 -0.031 0.000 1.180 78 I CA -0.411 60.877 61.300 -0.021 0.000 1.040 78 I CB 2.454 40.444 38.000 -0.016 0.000 1.255 78 I HN 0.538 nan 8.210 nan 0.000 0.422 79 T N 8.099 122.635 114.554 -0.031 0.000 2.811 79 T HA 0.430 4.778 4.350 -0.003 0.000 0.309 79 T C 0.006 174.686 174.700 -0.034 0.000 1.005 79 T CA -0.303 61.774 62.100 -0.038 0.000 0.955 79 T CB 0.001 68.850 68.868 -0.032 0.000 0.970 79 T HN 0.305 nan 8.240 nan 0.000 0.496 80 L N 4.798 125.996 121.223 -0.043 0.000 2.369 80 L HA 0.334 4.672 4.340 -0.003 0.000 0.279 80 L C 0.600 177.456 176.870 -0.022 0.000 1.108 80 L CA -0.212 54.611 54.840 -0.028 0.000 0.852 80 L CB 0.302 42.345 42.059 -0.027 0.000 1.169 80 L HN 0.697 nan 8.230 nan 0.000 0.452 81 D N -0.220 120.176 120.400 -0.007 0.000 2.615 81 D HA 0.063 4.700 4.640 -0.003 0.000 0.274 81 D C -0.020 176.287 176.300 0.011 0.000 1.512 81 D CA -0.250 53.751 54.000 0.002 0.000 0.803 81 D CB 0.550 41.350 40.800 -0.001 0.000 1.182 81 D HN 0.240 nan 8.370 nan 0.000 0.473 82 S N 0.360 116.070 115.700 0.017 0.000 2.614 82 S HA 0.518 4.986 4.470 -0.003 0.000 0.288 82 S C -2.238 172.390 174.600 0.046 0.000 1.137 82 S CA -1.226 56.989 58.200 0.026 0.000 0.992 82 S CB 2.006 65.219 63.200 0.022 0.000 1.026 82 S HN -0.244 nan 8.310 nan 0.000 0.486 83 P HA 0.031 nan 4.420 nan 0.000 0.221 83 P C 1.056 178.429 177.300 0.121 0.000 1.145 83 P CA 1.061 64.199 63.100 0.063 0.000 0.795 83 P CB 0.010 31.728 31.700 0.030 0.000 0.775 84 A N -1.155 121.735 122.820 0.117 0.000 2.169 84 A HA 0.110 4.428 4.320 -0.003 0.000 0.212 84 A C 0.964 178.656 177.584 0.181 0.000 1.153 84 A CA 0.449 52.597 52.037 0.185 0.000 0.756 84 A CB -0.351 18.716 19.000 0.111 0.000 0.813 84 A HN 0.048 nan 8.150 nan 0.000 0.471 85 V N 0.074 120.044 119.914 0.092 0.000 2.427 85 V HA 0.618 4.735 4.120 -0.003 0.000 0.286 85 V C 0.672 176.770 176.094 0.007 0.000 1.034 85 V CA -0.034 62.247 62.300 -0.031 0.000 0.893 85 V CB 1.286 33.091 31.823 -0.031 0.000 0.982 85 V HN 0.382 nan 8.190 nan 0.000 0.452 86 G N 3.165 111.856 108.800 -0.182 0.000 2.511 86 G HA2 0.726 4.684 3.960 -0.003 0.000 0.318 86 G HA3 0.726 4.684 3.960 -0.003 0.000 0.318 86 G C -1.787 173.079 174.900 -0.057 0.000 1.210 86 G CA -0.640 44.446 45.100 -0.024 0.000 0.969 86 G HN 0.601 nan 8.290 nan 0.000 0.484 87 L N 0.370 121.615 121.223 0.037 0.000 2.441 87 L HA 0.512 4.849 4.340 -0.003 0.000 0.270 87 L C -1.528 175.408 176.870 0.110 0.000 0.973 87 L CA -0.956 53.908 54.840 0.040 0.000 0.842 87 L CB 1.769 43.831 42.059 0.004 0.000 1.239 87 L HN 0.559 nan 8.230 nan 0.000 0.406 88 Y N 5.132 125.438 120.300 0.009 0.000 2.359 88 Y HA 0.582 5.130 4.550 -0.004 0.000 0.334 88 Y C -0.814 175.101 175.900 0.026 0.000 1.058 88 Y CA -0.304 57.828 58.100 0.053 0.000 1.244 88 Y CB 1.030 39.530 38.460 0.066 0.000 1.187 88 Y HN 0.342 nan 8.280 nan 0.000 0.510 89 V N 7.493 127.005 119.914 -0.670 0.000 2.357 89 V HA 0.493 4.611 4.120 -0.003 0.000 0.281 89 V C 0.532 176.095 176.094 -0.884 0.000 1.015 89 V CA -0.495 61.433 62.300 -0.620 0.000 0.827 89 V CB 0.851 32.405 31.823 -0.448 0.000 1.018 89 V HN 1.027 nan 8.190 nan 0.000 0.432 90 G N 5.370 113.688 108.800 -0.802 0.000 2.557 90 G HA2 0.627 4.585 3.960 -0.003 0.000 0.292 90 G HA3 0.627 4.585 3.960 -0.003 0.000 0.292 90 G C -2.723 172.101 174.900 -0.127 0.000 1.237 90 G CA -1.510 43.312 45.100 -0.463 0.000 0.978 90 G HN 0.513 nan 8.290 nan 0.000 0.498 91 P HA 0.254 nan 4.420 nan 0.000 0.268 91 P C 0.362 177.766 177.300 0.173 0.000 1.208 91 P CA 1.264 64.403 63.100 0.065 0.000 0.777 91 P CB 1.019 32.766 31.700 0.078 0.000 0.875 92 A N 0.245 123.238 122.820 0.288 0.000 2.925 92 A HA -0.112 4.206 4.320 -0.003 0.000 0.265 92 A C 0.031 177.960 177.584 0.576 0.000 1.419 92 A CA 0.823 53.156 52.037 0.493 0.000 0.807 92 A CB -2.376 16.850 19.000 0.376 0.000 1.043 92 A HN 0.307 nan 8.150 nan 0.000 0.600 93 V N 0.976 121.125 119.914 0.391 0.000 2.407 93 V HA 0.418 4.536 4.120 -0.003 0.000 0.291 93 V C 0.488 176.710 176.094 0.214 0.000 1.018 93 V CA -0.692 61.807 62.300 0.332 0.000 0.842 93 V CB 1.629 33.555 31.823 0.172 0.000 0.996 93 V HN 0.604 nan 8.190 nan 0.000 0.426 94 W N 7.061 128.195 121.300 -0.276 0.000 2.158 94 W HA 0.330 4.990 4.660 0.000 0.000 0.339 94 W C -0.499 175.939 176.519 -0.135 0.000 1.294 94 W CA 0.475 57.521 57.345 -0.498 0.000 1.231 94 W CB 0.657 29.672 29.460 -0.742 0.000 1.143 94 W HN 0.857 nan 8.180 nan 0.000 0.571 95 H N 1.581 120.166 119.070 -0.809 0.000 3.064 95 H HA 0.494 5.048 4.556 -0.004 0.000 0.352 95 H C -1.824 172.967 175.328 -0.895 0.000 1.260 95 H CA -0.912 54.783 56.048 -0.589 0.000 1.160 95 H CB 1.479 31.054 29.762 -0.313 0.000 1.879 95 H HN 0.472 nan 8.280 nan 0.000 0.544 96 E N 2.308 122.191 120.200 -0.528 0.000 2.331 96 E HA 0.446 4.794 4.350 -0.003 0.000 0.275 96 E C -0.883 175.581 176.600 -0.226 0.000 0.895 96 E CA -0.860 55.141 56.400 -0.666 0.000 0.753 96 E CB 3.274 32.285 29.700 -1.147 0.000 1.216 96 E HN 0.429 nan 8.360 nan 0.000 0.434 97 M N 2.826 122.299 119.600 -0.213 0.000 2.167 97 M HA 0.431 4.909 4.480 -0.003 0.000 0.333 97 M C -0.773 175.430 176.300 -0.161 0.000 1.030 97 M CA -0.442 54.802 55.300 -0.094 0.000 0.963 97 M CB 1.211 33.900 32.600 0.148 0.000 1.589 97 M HN 0.464 nan 8.290 nan 0.000 0.431 98 H N 0.972 119.964 119.070 -0.131 0.000 2.907 98 H HA 0.261 4.815 4.556 -0.004 0.000 0.361 98 H C -0.776 174.469 175.328 -0.138 0.000 1.194 98 H CA -0.585 55.466 56.048 0.004 0.000 1.152 98 H CB 1.709 31.492 29.762 0.035 0.000 1.867 98 H HN 0.655 nan 8.280 nan 0.000 0.561 99 D N 0.483 121.004 120.400 0.203 0.000 2.689 99 D HA -0.190 4.448 4.640 -0.003 0.000 0.237 99 D C -0.717 175.634 176.300 0.086 0.000 1.148 99 D CA 0.741 54.820 54.000 0.132 0.000 0.656 99 D CB -1.888 38.950 40.800 0.063 0.000 1.050 99 D HN 0.239 nan 8.370 nan 0.000 0.426 100 F N 1.104 121.092 119.950 0.063 0.000 2.571 100 F HA 0.107 4.631 4.527 -0.004 0.000 0.384 100 F C 1.815 177.645 175.800 0.049 0.000 1.058 100 F CA -0.440 57.592 58.000 0.054 0.000 1.200 100 F CB 0.192 39.219 39.000 0.046 0.000 1.077 100 F HN -0.064 nan 8.300 nan 0.000 0.558 101 S N 1.244 117.049 115.700 0.175 0.000 2.572 101 S HA 0.015 4.483 4.470 -0.003 0.000 0.267 101 S C 1.374 176.064 174.600 0.150 0.000 1.361 101 S CA -0.272 58.005 58.200 0.128 0.000 1.009 101 S CB 0.778 64.029 63.200 0.085 0.000 0.888 101 S HN 0.716 nan 8.310 nan 0.000 0.553 102 S N 0.701 116.465 115.700 0.107 0.000 2.368 102 S HA -0.174 4.294 4.470 -0.003 0.000 0.225 102 S C 1.065 175.726 174.600 0.101 0.000 1.030 102 S CA 1.044 59.301 58.200 0.094 0.000 0.999 102 S CB -0.917 62.324 63.200 0.067 0.000 0.844 102 S HN 0.926 nan 8.310 nan 0.000 0.459 103 D N 0.456 120.913 120.400 0.095 0.000 2.319 103 D HA 0.127 4.765 4.640 -0.003 0.000 0.230 103 D C 0.408 176.775 176.300 0.113 0.000 1.094 103 D CA -0.512 53.543 54.000 0.092 0.000 0.856 103 D CB -1.227 39.612 40.800 0.065 0.000 0.915 103 D HN 0.402 nan 8.370 nan 0.000 0.517 104 C N 0.932 120.322 119.300 0.151 0.000 2.653 104 C HA 0.398 4.856 4.460 -0.003 0.000 0.421 104 C C 0.064 175.188 174.990 0.223 0.000 1.334 104 C CA -0.290 58.839 59.018 0.185 0.000 1.885 104 C CB -0.408 27.480 27.740 0.247 0.000 2.645 104 C HN 0.191 nan 8.230 nan 0.000 0.601 105 V N 8.111 128.139 119.914 0.190 0.000 2.483 105 V HA 0.493 4.610 4.120 -0.003 0.000 0.297 105 V C -0.176 176.037 176.094 0.199 0.000 1.027 105 V CA -0.387 62.037 62.300 0.207 0.000 0.855 105 V CB 1.408 33.296 31.823 0.108 0.000 0.995 105 V HN 0.913 nan 8.190 nan 0.000 0.424 106 M N 6.879 126.641 119.600 0.271 0.000 2.134 106 M HA 0.660 5.138 4.480 -0.003 0.000 0.310 106 M C -0.881 175.541 176.300 0.204 0.000 0.966 106 M CA -0.239 55.196 55.300 0.224 0.000 0.922 106 M CB 1.482 34.260 32.600 0.296 0.000 1.537 106 M HN 0.794 nan 8.290 nan 0.000 0.424 107 M N 5.214 124.882 119.600 0.115 0.000 2.537 107 M HA 0.830 5.308 4.480 -0.003 0.000 0.324 107 M C -1.820 174.448 176.300 -0.053 0.000 1.187 107 M CA -0.654 54.691 55.300 0.074 0.000 0.993 107 M CB 1.645 34.280 32.600 0.059 0.000 1.666 107 M HN 0.544 nan 8.290 nan 0.000 0.461 108 V N 4.665 124.447 119.914 -0.221 0.000 2.569 108 V HA 0.424 4.542 4.120 -0.003 0.000 0.301 108 V C -1.089 174.913 176.094 -0.153 0.000 1.044 108 V CA -0.696 61.420 62.300 -0.307 0.000 0.874 108 V CB 1.887 33.199 31.823 -0.852 0.000 1.002 108 V HN 0.792 nan 8.190 nan 0.000 0.424 109 L N 4.538 125.789 121.223 0.046 0.000 2.282 109 L HA 0.878 5.216 4.340 -0.003 0.000 0.288 109 L C 0.373 177.434 176.870 0.317 0.000 1.033 109 L CA 0.115 55.055 54.840 0.167 0.000 0.807 109 L CB 1.549 43.697 42.059 0.148 0.000 1.209 109 L HN 0.772 nan 8.230 nan 0.000 0.423 110 A N 1.234 124.223 122.820 0.282 0.000 2.413 110 A HA 0.623 4.941 4.320 -0.003 0.000 0.307 110 A C 0.776 178.443 177.584 0.139 0.000 1.087 110 A CA -0.107 52.035 52.037 0.174 0.000 0.750 110 A CB 1.371 20.458 19.000 0.145 0.000 1.296 110 A HN 0.750 nan 8.150 nan 0.000 0.423 111 S N 0.451 116.039 115.700 -0.187 0.000 2.399 111 S HA -0.027 4.441 4.470 -0.003 0.000 0.231 111 S C 0.473 175.000 174.600 -0.123 0.000 1.022 111 S CA 1.532 59.634 58.200 -0.163 0.000 0.983 111 S CB -0.150 62.801 63.200 -0.415 0.000 0.803 111 S HN 0.790 nan 8.310 nan 0.000 0.480 112 D N -1.400 118.907 120.400 -0.156 0.000 2.643 112 D HA 0.357 4.995 4.640 -0.003 0.000 0.283 112 D C -1.285 174.909 176.300 -0.177 0.000 1.242 112 D CA -0.802 53.048 54.000 -0.250 0.000 0.863 112 D CB 1.249 41.949 40.800 -0.167 0.000 1.382 112 D HN 0.142 nan 8.370 nan 0.000 0.444 113 Y N 0.371 120.696 120.300 0.041 0.000 2.511 113 Y HA 0.011 4.559 4.550 -0.004 0.000 0.347 113 Y C 0.697 176.628 175.900 0.051 0.000 1.257 113 Y CA -0.218 57.923 58.100 0.068 0.000 1.469 113 Y CB 0.210 38.705 38.460 0.057 0.000 1.353 113 Y HN 0.266 nan 8.280 nan 0.000 0.617 114 Y N 2.423 122.828 120.300 0.174 0.000 2.805 114 Y HA 0.055 4.603 4.550 -0.003 0.000 0.337 114 Y C -0.204 175.721 175.900 0.043 0.000 1.252 114 Y CA 0.122 58.255 58.100 0.056 0.000 1.515 114 Y CB 0.335 38.807 38.460 0.019 0.000 1.305 114 Y HN 0.596 nan 8.280 nan 0.000 0.600 115 D N 4.861 124.689 120.400 -0.952 0.000 2.312 115 D HA 0.099 4.737 4.640 -0.003 0.000 0.229 115 D C 0.079 175.943 176.300 -0.726 0.000 1.337 115 D CA -0.337 53.280 54.000 -0.639 0.000 0.964 115 D CB 0.486 41.097 40.800 -0.316 0.000 1.456 115 D HN 0.785 nan 8.370 nan 0.000 0.547 116 E N 0.783 120.631 120.200 -0.587 0.000 2.233 116 E HA -0.204 4.144 4.350 -0.003 0.000 0.199 116 E C 1.422 178.046 176.600 0.040 0.000 1.004 116 E CA 1.690 58.023 56.400 -0.112 0.000 0.819 116 E CB 0.137 29.844 29.700 0.011 0.000 0.738 116 E HN 0.574 nan 8.360 nan 0.000 0.478 117 T N -1.525 112.970 114.554 -0.099 0.000 3.148 117 T HA -0.062 4.286 4.350 -0.003 0.000 0.253 117 T C 1.078 175.699 174.700 -0.131 0.000 1.134 117 T CA 0.944 62.999 62.100 -0.075 0.000 1.051 117 T CB 0.068 68.893 68.868 -0.072 0.000 0.959 117 T HN 0.010 nan 8.240 nan 0.000 0.525 118 D N -0.579 119.652 120.400 -0.283 0.000 2.349 118 D HA 0.147 4.785 4.640 -0.003 0.000 0.214 118 D C -0.258 175.821 176.300 -0.369 0.000 1.063 118 D CA -0.292 53.502 54.000 -0.344 0.000 0.847 118 D CB 0.034 40.585 40.800 -0.414 0.000 0.933 118 D HN 0.542 nan 8.370 nan 0.000 0.513 119 Y N 0.153 120.343 120.300 -0.183 0.000 2.354 119 Y HA 0.420 4.967 4.550 -0.004 0.000 0.322 119 Y C 0.413 176.251 175.900 -0.105 0.000 1.253 119 Y CA -0.794 57.197 58.100 -0.182 0.000 1.272 119 Y CB 1.225 39.538 38.460 -0.244 0.000 1.255 119 Y HN -0.161 nan 8.280 nan 0.000 0.500 120 I N 2.740 123.423 120.570 0.189 0.000 2.493 120 I HA 0.362 4.530 4.170 -0.003 0.000 0.279 120 I C -0.099 176.192 176.117 0.290 0.000 1.045 120 I CA -0.582 60.835 61.300 0.196 0.000 1.106 120 I CB 1.583 39.704 38.000 0.202 0.000 1.216 120 I HN 0.696 nan 8.210 nan 0.000 0.459 121 R N 2.968 123.609 120.500 0.235 0.000 2.334 121 R HA 0.238 4.576 4.340 -0.003 0.000 0.216 121 R C 0.193 176.718 176.300 0.376 0.000 0.905 121 R CA 0.015 56.261 56.100 0.243 0.000 1.064 121 R CB 0.574 30.929 30.300 0.092 0.000 1.046 121 R HN 0.595 nan 8.270 nan 0.000 0.508 122 Q N 0.005 120.049 119.800 0.407 0.000 2.330 122 Q HA 0.108 4.446 4.340 -0.003 0.000 0.269 122 Q C -0.510 175.721 176.000 0.386 0.000 1.022 122 Q CA -0.410 55.610 55.803 0.361 0.000 0.796 122 Q CB 1.725 30.587 28.738 0.207 0.000 1.271 122 Q HN 0.048 nan 8.270 nan 0.000 0.450 123 Y N 4.107 124.442 120.300 0.059 0.000 2.128 123 Y HA -0.295 4.253 4.550 -0.003 0.000 0.284 123 Y C 1.628 177.530 175.900 0.003 0.000 1.154 123 Y CA 2.721 60.651 58.100 -0.285 0.000 1.149 123 Y CB 0.332 38.449 38.460 -0.571 0.000 0.976 123 Y HN 0.742 nan 8.280 nan 0.000 0.505 124 D N -0.733 119.665 120.400 -0.003 0.000 2.123 124 D HA -0.250 4.388 4.640 -0.003 0.000 0.196 124 D C 1.533 177.803 176.300 -0.049 0.000 0.992 124 D CA 1.673 55.632 54.000 -0.069 0.000 0.833 124 D CB -0.970 39.837 40.800 0.011 0.000 0.954 124 D HN 0.506 nan 8.370 nan 0.000 0.455 125 N N 0.251 118.981 118.700 0.051 0.000 2.166 125 N HA -0.130 4.608 4.740 -0.003 0.000 0.186 125 N C 1.877 177.463 175.510 0.126 0.000 1.019 125 N CA 0.660 53.761 53.050 0.086 0.000 0.856 125 N CB -0.382 38.175 38.487 0.116 0.000 0.993 125 N HN 0.181 nan 8.380 nan 0.000 0.426 126 F N 3.140 123.097 119.950 0.011 0.000 2.046 126 F HA -0.149 4.377 4.527 -0.001 0.000 0.297 126 F C 2.253 178.031 175.800 -0.037 0.000 1.123 126 F CA 1.454 59.494 58.000 0.066 0.000 1.199 126 F CB -0.245 38.820 39.000 0.108 0.000 0.972 126 F HN -0.247 nan 8.300 nan 0.000 0.474 127 K N 1.231 121.382 120.400 -0.414 0.000 2.015 127 K HA -0.234 4.084 4.320 -0.003 0.000 0.216 127 K C 2.017 178.431 176.600 -0.309 0.000 1.052 127 K CA 2.115 58.096 56.287 -0.510 0.000 0.937 127 K CB -0.791 31.429 32.500 -0.466 0.000 0.719 127 K HN 0.408 nan 8.250 nan 0.000 0.446 128 K N -0.235 120.071 120.400 -0.156 0.000 2.001 128 K HA -0.234 4.084 4.320 -0.003 0.000 0.214 128 K C 2.217 178.783 176.600 -0.057 0.000 1.050 128 K CA 1.796 58.037 56.287 -0.077 0.000 0.934 128 K CB -0.690 31.806 32.500 -0.008 0.000 0.718 128 K HN 0.111 nan 8.250 nan 0.000 0.443 129 Y N 1.872 122.088 120.300 -0.140 0.000 2.096 129 Y HA -0.308 4.240 4.550 -0.003 0.000 0.276 129 Y C 2.015 177.816 175.900 -0.165 0.000 1.209 129 Y CA 1.587 59.620 58.100 -0.110 0.000 1.137 129 Y CB -0.541 37.888 38.460 -0.053 0.000 0.956 129 Y HN 0.016 nan 8.280 nan 0.000 0.506 130 I N -0.270 120.093 120.570 -0.346 0.000 2.202 130 I HA -0.299 3.869 4.170 -0.003 0.000 0.242 130 I C 2.723 178.660 176.117 -0.299 0.000 1.091 130 I CA 1.238 62.283 61.300 -0.425 0.000 1.368 130 I CB -0.937 36.758 38.000 -0.509 0.000 1.058 130 I HN 0.301 nan 8.210 nan 0.000 0.410 131 A N 1.030 123.711 122.820 -0.231 0.000 1.849 131 A HA -0.348 3.969 4.320 -0.003 0.000 0.217 131 A C 2.358 179.852 177.584 -0.150 0.000 1.202 131 A CA 2.506 54.446 52.037 -0.161 0.000 0.629 131 A CB -0.873 18.052 19.000 -0.124 0.000 0.834 131 A HN 0.411 nan 8.150 nan 0.000 0.447 132 K N -0.338 119.976 120.400 -0.144 0.000 2.144 132 K HA -0.223 4.095 4.320 -0.003 0.000 0.209 132 K C 1.767 178.271 176.600 -0.159 0.000 1.047 132 K CA 2.177 58.390 56.287 -0.123 0.000 0.927 132 K CB -0.441 32.003 32.500 -0.092 0.000 0.716 132 K HN 0.563 nan 8.250 nan 0.000 0.454 133 I N 0.908 121.329 120.570 -0.248 0.000 2.193 133 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 133 I C 2.121 178.143 176.117 -0.158 0.000 1.084 133 I CA 0.912 62.064 61.300 -0.246 0.000 1.365 133 I CB -0.539 37.240 38.000 -0.368 0.000 1.064 133 I HN 0.235 nan 8.210 nan 0.000 0.410 134 N N 1.306 119.916 118.700 -0.150 0.000 2.049 134 N HA -0.216 4.522 4.740 -0.003 0.000 0.198 134 N C 1.949 177.412 175.510 -0.078 0.000 1.030 134 N CA 1.630 54.618 53.050 -0.103 0.000 0.870 134 N CB -0.753 37.677 38.487 -0.094 0.000 1.045 134 N HN 0.288 nan 8.380 nan 0.000 0.434 135 L N 0.888 122.065 121.223 -0.077 0.000 2.064 135 L HA -0.191 4.147 4.340 -0.003 0.000 0.216 135 L C 1.153 177.993 176.870 -0.052 0.000 1.077 135 L CA 1.275 56.081 54.840 -0.057 0.000 0.766 135 L CB -0.682 41.345 42.059 -0.053 0.000 0.890 135 L HN 0.256 nan 8.230 nan 0.000 0.435 136 E N 0.000 120.163 120.200 -0.062 0.000 2.725 136 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 136 E CA 0.000 56.368 56.400 -0.052 0.000 0.976 136 E CB 0.000 29.663 29.700 -0.063 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440