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 2vme_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSVPAGSVSC LANALLNLRS STDYNADHGV KNSILNFSNS KDASRFDGSE DATA SEQUENCE SWSSSVLDKN QFIVAGSDSV KHFVAISTQG RGDXDQWVTS YKLRYTLDNV DATA SEQUENCE NWVEYNNGEI INANKDRNSI VTINFNPPIK ARSIAIHPQT YNNHISLRWE DATA SEQUENCE LYALPVKSYS NPSVQVGEVS IGDRSLNSGT GSRTIVRHVK FPVEFLSVPI DATA SEQUENCE VSIGCKKVDA HTDNGQMRWE GKSENITTKG FDLTFITWGN NAVYDLTFDY DATA SEQUENCE VAVEFN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.344 115.313 115.700 -0.071 0.000 2.546 2 S HA 0.851 5.323 4.470 0.003 0.000 0.272 2 S C -1.790 172.724 174.600 -0.145 0.000 1.140 2 S CA -0.394 57.750 58.200 -0.094 0.000 0.920 2 S CB 1.780 64.939 63.200 -0.068 0.000 1.083 2 S HN 1.701 nan 8.310 nan 0.000 0.476 3 V N 5.535 125.328 119.914 -0.201 0.000 2.370 3 V HA 0.429 4.550 4.120 0.003 0.000 0.283 3 V C -2.160 173.804 176.094 -0.217 0.000 1.023 3 V CA -1.766 60.343 62.300 -0.319 0.000 0.857 3 V CB 1.123 32.586 31.823 -0.600 0.000 0.985 3 V HN 0.717 nan 8.190 nan 0.000 0.443 4 P HA 0.244 nan 4.420 nan 0.000 0.267 4 P C -0.088 177.161 177.300 -0.085 0.000 1.205 4 P CA 0.038 63.084 63.100 -0.091 0.000 0.765 4 P CB 0.494 32.164 31.700 -0.050 0.000 0.828 5 A N 3.003 125.785 122.820 -0.063 0.000 2.531 5 A HA 0.422 4.744 4.320 0.003 0.000 0.236 5 A C 1.574 179.139 177.584 -0.032 0.000 1.062 5 A CA 0.598 52.607 52.037 -0.048 0.000 0.760 5 A CB -1.011 17.967 19.000 -0.037 0.000 0.995 5 A HN 0.944 nan 8.150 nan 0.000 0.501 6 G N 1.435 110.222 108.800 -0.022 0.000 2.179 6 G HA2 -0.227 3.735 3.960 0.003 0.000 0.260 6 G HA3 -0.227 3.735 3.960 0.003 0.000 0.260 6 G C 0.561 175.461 174.900 -0.000 0.000 0.977 6 G CA 0.497 45.589 45.100 -0.013 0.000 0.641 6 G HN 1.203 nan 8.290 nan 0.000 0.533 7 S N -0.846 114.859 115.700 0.010 0.000 2.584 7 S HA 0.466 4.938 4.470 0.003 0.000 0.270 7 S C 0.608 175.267 174.600 0.099 0.000 1.346 7 S CA -0.140 58.095 58.200 0.059 0.000 1.018 7 S CB 2.018 65.264 63.200 0.078 0.000 0.899 7 S HN 0.649 nan 8.310 nan 0.000 0.542 8 V N 2.600 122.583 119.914 0.115 0.000 2.383 8 V HA 0.205 4.327 4.120 0.003 0.000 0.275 8 V C 0.168 176.339 176.094 0.127 0.000 1.036 8 V CA -0.436 61.918 62.300 0.090 0.000 0.889 8 V CB 1.371 33.210 31.823 0.027 0.000 0.985 8 V HN 0.879 nan 8.190 nan 0.000 0.459 9 S N 3.717 119.480 115.700 0.105 0.000 2.430 9 S HA 0.060 4.531 4.470 0.003 0.000 0.282 9 S C 1.091 175.621 174.600 -0.118 0.000 1.186 9 S CA -0.566 57.612 58.200 -0.036 0.000 1.060 9 S CB 0.406 63.632 63.200 0.044 0.000 0.966 9 S HN 0.909 nan 8.310 nan 0.000 0.501 10 C N 3.318 122.496 119.300 -0.203 0.000 2.476 10 C HA -0.019 4.443 4.460 0.003 0.000 0.278 10 C C 2.448 177.341 174.990 -0.161 0.000 1.274 10 C CA 0.285 59.217 59.018 -0.143 0.000 1.713 10 C CB -1.264 26.415 27.740 -0.102 0.000 2.039 10 C HN 0.840 nan 8.230 nan 0.000 0.484 11 L N 1.155 122.233 121.223 -0.242 0.000 2.072 11 L HA -0.038 4.304 4.340 0.003 0.000 0.205 11 L C 2.957 179.757 176.870 -0.116 0.000 1.079 11 L CA 1.355 56.076 54.840 -0.199 0.000 0.752 11 L CB -1.115 40.778 42.059 -0.277 0.000 0.906 11 L HN 0.281 nan 8.230 nan 0.000 0.436 12 A N 0.861 123.620 122.820 -0.101 0.000 1.903 12 A HA -0.261 4.061 4.320 0.003 0.000 0.219 12 A C 1.971 179.536 177.584 -0.031 0.000 1.191 12 A CA 2.273 54.285 52.037 -0.042 0.000 0.638 12 A CB -0.728 18.261 19.000 -0.019 0.000 0.823 12 A HN 0.527 nan 8.150 nan 0.000 0.451 13 N N -0.656 118.020 118.700 -0.041 0.000 2.461 13 N HA 0.223 4.965 4.740 0.003 0.000 0.188 13 N C 0.604 176.094 175.510 -0.033 0.000 1.134 13 N CA 0.852 53.885 53.050 -0.029 0.000 0.878 13 N CB 0.028 38.499 38.487 -0.026 0.000 0.972 13 N HN 0.723 nan 8.380 nan 0.000 0.456 14 A N 0.605 123.398 122.820 -0.046 0.000 2.800 14 A HA -0.166 4.155 4.320 0.003 0.000 0.292 14 A C 0.908 178.470 177.584 -0.037 0.000 1.474 14 A CA 0.391 52.403 52.037 -0.041 0.000 0.744 14 A CB -2.177 16.808 19.000 -0.026 0.000 1.044 14 A HN 0.342 nan 8.150 nan 0.000 0.489 15 L N -1.730 119.465 121.223 -0.047 0.000 2.513 15 L HA 0.320 4.662 4.340 0.003 0.000 0.222 15 L C 0.640 177.494 176.870 -0.026 0.000 1.096 15 L CA 0.466 55.285 54.840 -0.035 0.000 0.857 15 L CB 0.125 42.162 42.059 -0.038 0.000 1.026 15 L HN 0.565 nan 8.230 nan 0.000 0.469 16 L N 0.042 121.244 121.223 -0.036 0.000 2.365 16 L HA 0.378 4.719 4.340 0.003 0.000 0.273 16 L C -0.451 176.410 176.870 -0.016 0.000 1.000 16 L CA -0.620 54.209 54.840 -0.018 0.000 0.819 16 L CB 1.770 43.809 42.059 -0.034 0.000 1.284 16 L HN 0.014 nan 8.230 nan 0.000 0.418 17 N N 3.533 122.237 118.700 0.008 0.000 2.513 17 N HA 0.423 5.164 4.740 0.003 0.000 0.268 17 N C -0.922 174.605 175.510 0.027 0.000 1.180 17 N CA -0.048 53.011 53.050 0.015 0.000 0.948 17 N CB 1.489 39.993 38.487 0.027 0.000 1.083 17 N HN 0.369 nan 8.380 nan 0.000 0.455 18 L N 1.641 122.877 121.223 0.021 0.000 2.346 18 L HA 0.561 4.903 4.340 0.003 0.000 0.274 18 L C 0.299 177.174 176.870 0.007 0.000 1.007 18 L CA -0.761 54.098 54.840 0.033 0.000 0.818 18 L CB 2.013 44.095 42.059 0.039 0.000 1.284 18 L HN 0.357 nan 8.230 nan 0.000 0.424 19 R N 1.726 122.228 120.500 0.003 0.000 2.514 19 R HA 0.463 4.805 4.340 0.003 0.000 0.296 19 R C -0.705 175.524 176.300 -0.118 0.000 1.012 19 R CA -0.323 55.764 56.100 -0.021 0.000 0.897 19 R CB 1.890 32.225 30.300 0.057 0.000 1.184 19 R HN 0.821 nan 8.270 nan 0.000 0.440 20 S N 2.017 117.560 115.700 -0.263 0.000 2.652 20 S HA 0.149 4.621 4.470 0.003 0.000 0.270 20 S C 1.155 175.461 174.600 -0.490 0.000 1.243 20 S CA -0.141 57.757 58.200 -0.504 0.000 0.999 20 S CB 1.720 64.569 63.200 -0.586 0.000 0.973 20 S HN 0.734 nan 8.310 nan 0.000 0.544 21 S N 0.889 116.043 115.700 -0.910 0.000 2.355 21 S HA 0.073 4.544 4.470 0.003 0.000 0.222 21 S C 1.009 175.417 174.600 -0.321 0.000 1.031 21 S CA 0.879 58.498 58.200 -0.969 0.000 0.993 21 S CB -1.208 61.255 63.200 -1.228 0.000 0.859 21 S HN 1.380 nan 8.310 nan 0.000 0.453 22 T N -1.201 113.299 114.554 -0.090 0.000 2.894 22 T HA 0.637 4.988 4.350 0.003 0.000 0.309 22 T C -2.418 172.427 174.700 0.241 0.000 1.208 22 T CA -1.002 61.119 62.100 0.034 0.000 1.016 22 T CB 2.138 70.998 68.868 -0.013 0.000 1.192 22 T HN -0.029 nan 8.240 nan 0.000 0.491 23 D N 0.701 121.206 120.400 0.175 0.000 2.505 23 D HA 0.339 4.981 4.640 0.003 0.000 0.249 23 D C 0.421 176.775 176.300 0.090 0.000 1.082 23 D CA -0.608 53.526 54.000 0.224 0.000 0.839 23 D CB 1.653 42.591 40.800 0.229 0.000 1.317 23 D HN 0.601 nan 8.370 nan 0.000 0.497 24 Y N 3.058 123.297 120.300 -0.103 0.000 2.062 24 Y HA -0.338 4.214 4.550 0.002 0.000 0.276 24 Y C 0.562 176.416 175.900 -0.076 0.000 1.189 24 Y CA 2.104 60.085 58.100 -0.199 0.000 1.130 24 Y CB 0.190 38.303 38.460 -0.578 0.000 0.959 24 Y HN 0.650 nan 8.280 nan 0.000 0.499 25 N N -4.041 114.766 118.700 0.179 0.000 3.261 25 N HA 0.303 5.045 4.740 0.003 0.000 0.248 25 N C 0.126 175.781 175.510 0.242 0.000 1.498 25 N CA -0.137 53.011 53.050 0.162 0.000 0.884 25 N CB 0.250 38.833 38.487 0.160 0.000 1.428 25 N HN 0.023 nan 8.380 nan 0.000 0.517 26 A N -0.629 122.287 122.820 0.159 0.000 2.024 26 A HA -0.145 4.177 4.320 0.003 0.000 0.220 26 A C 1.092 178.746 177.584 0.116 0.000 1.164 26 A CA 1.826 53.936 52.037 0.122 0.000 0.643 26 A CB -0.850 18.195 19.000 0.074 0.000 0.806 26 A HN 0.675 nan 8.150 nan 0.000 0.451 27 D N -1.362 119.125 120.400 0.145 0.000 2.378 27 D HA -0.017 4.624 4.640 0.003 0.000 0.227 27 D C 0.136 176.353 176.300 -0.139 0.000 1.012 27 D CA 0.790 54.781 54.000 -0.014 0.000 0.905 27 D CB -0.118 40.678 40.800 -0.005 0.000 0.895 27 D HN 0.693 nan 8.370 nan 0.000 0.532 28 H N -1.505 117.654 119.070 0.149 0.000 2.510 28 H HA 0.382 4.940 4.556 0.003 0.000 0.266 28 H C 0.943 176.371 175.328 0.166 0.000 1.146 28 H CA -0.290 55.835 56.048 0.128 0.000 0.993 28 H CB 0.781 30.613 29.762 0.118 0.000 1.727 28 H HN -0.084 nan 8.280 nan 0.000 0.590 29 G N 0.099 109.037 108.800 0.230 0.000 2.580 29 G HA2 0.236 4.198 3.960 0.003 0.000 0.278 29 G HA3 0.236 4.198 3.960 0.003 0.000 0.278 29 G C 1.385 176.417 174.900 0.219 0.000 1.212 29 G CA -0.091 45.165 45.100 0.260 0.000 0.939 29 G HN 0.286 nan 8.290 nan 0.000 0.513 30 V N -0.716 119.277 119.914 0.132 0.000 2.660 30 V HA -0.201 3.921 4.120 0.003 0.000 0.257 30 V C 2.377 178.470 176.094 -0.000 0.000 1.088 30 V CA 2.404 64.710 62.300 0.011 0.000 1.106 30 V CB -0.840 30.913 31.823 -0.115 0.000 0.686 30 V HN 0.847 nan 8.190 nan 0.000 0.481 31 K N 0.864 121.243 120.400 -0.035 0.000 2.362 31 K HA -0.123 4.198 4.320 0.003 0.000 0.200 31 K C 1.106 177.537 176.600 -0.281 0.000 1.046 31 K CA 1.723 57.944 56.287 -0.110 0.000 0.952 31 K CB -0.471 31.978 32.500 -0.085 0.000 0.753 31 K HN 0.538 nan 8.250 nan 0.000 0.466 32 N N 1.339 119.857 118.700 -0.303 0.000 2.268 32 N HA -0.021 4.720 4.740 0.003 0.000 0.204 32 N C 0.625 175.914 175.510 -0.368 0.000 1.124 32 N CA 0.553 53.184 53.050 -0.698 0.000 0.838 32 N CB 1.014 39.219 38.487 -0.471 0.000 0.994 32 N HN 0.382 nan 8.380 nan 0.000 0.489 33 S N -0.533 115.122 115.700 -0.075 0.000 2.603 33 S HA 0.130 4.601 4.470 0.003 0.000 0.220 33 S C 0.795 175.547 174.600 0.253 0.000 0.967 33 S CA -0.434 57.869 58.200 0.172 0.000 0.920 33 S CB 0.021 63.405 63.200 0.307 0.000 0.773 33 S HN 0.283 nan 8.310 nan 0.000 0.529 34 I N 2.029 122.650 120.570 0.085 0.000 2.634 34 I HA 0.194 4.366 4.170 0.003 0.000 0.284 34 I C 0.078 176.316 176.117 0.202 0.000 1.124 34 I CA -0.908 60.459 61.300 0.112 0.000 1.417 34 I CB 0.678 38.704 38.000 0.043 0.000 1.396 34 I HN 0.183 nan 8.210 nan 0.000 0.571 35 L N 8.871 130.191 121.223 0.163 0.000 2.615 35 L HA -0.079 4.263 4.340 0.003 0.000 0.284 35 L C 0.677 177.649 176.870 0.169 0.000 1.237 35 L CA 0.801 55.745 54.840 0.174 0.000 0.905 35 L CB -0.436 41.707 42.059 0.140 0.000 1.149 35 L HN 0.836 nan 8.230 nan 0.000 0.499 36 N N 2.383 121.183 118.700 0.167 0.000 2.741 36 N HA -0.313 4.428 4.740 0.003 0.000 0.251 36 N C -0.316 175.286 175.510 0.154 0.000 1.112 36 N CA 0.944 54.074 53.050 0.132 0.000 0.750 36 N CB -1.855 36.688 38.487 0.093 0.000 1.119 36 N HN 0.477 nan 8.380 nan 0.000 0.561 37 F N 2.415 122.402 119.950 0.061 0.000 2.543 37 F HA 0.292 4.820 4.527 0.002 0.000 0.375 37 F C 0.691 176.513 175.800 0.035 0.000 1.075 37 F CA -0.364 57.664 58.000 0.046 0.000 1.225 37 F CB 0.484 39.518 39.000 0.057 0.000 1.099 37 F HN 0.134 nan 8.300 nan 0.000 0.561 38 S N 5.335 120.643 115.700 -0.654 0.000 2.575 38 S HA 0.588 5.060 4.470 0.003 0.000 0.278 38 S C -0.869 173.280 174.600 -0.751 0.000 1.139 38 S CA -0.980 56.880 58.200 -0.567 0.000 0.954 38 S CB 1.570 64.629 63.200 -0.235 0.000 1.054 38 S HN 0.770 nan 8.310 nan 0.000 0.483 39 N N 1.670 119.977 118.700 -0.656 0.000 2.909 39 N HA 0.474 5.216 4.740 0.003 0.000 0.326 39 N C -0.195 175.185 175.510 -0.218 0.000 1.368 39 N CA -0.837 51.956 53.050 -0.429 0.000 0.797 39 N CB -0.315 37.970 38.487 -0.336 0.000 1.150 39 N HN 0.572 nan 8.380 nan 0.000 0.550 40 S N -0.469 115.145 115.700 -0.144 0.000 2.537 40 S HA 0.061 4.532 4.470 0.003 0.000 0.286 40 S C 0.849 175.409 174.600 -0.067 0.000 1.299 40 S CA -0.413 57.734 58.200 -0.087 0.000 1.067 40 S CB 0.034 63.197 63.200 -0.061 0.000 0.864 40 S HN 0.411 nan 8.310 nan 0.000 0.494 41 K N 2.469 122.840 120.400 -0.049 0.000 2.167 41 K HA 0.017 4.338 4.320 0.003 0.000 0.203 41 K C 0.413 177.008 176.600 -0.008 0.000 1.052 41 K CA 0.309 56.578 56.287 -0.029 0.000 0.956 41 K CB -0.591 31.893 32.500 -0.027 0.000 0.735 41 K HN 0.706 nan 8.250 nan 0.000 0.451 42 D N 1.264 121.660 120.400 -0.007 0.000 2.661 42 D HA -0.107 4.534 4.640 0.003 0.000 0.244 42 D C 0.619 176.933 176.300 0.023 0.000 1.196 42 D CA 0.208 54.212 54.000 0.006 0.000 0.881 42 D CB 0.682 41.484 40.800 0.003 0.000 1.141 42 D HN 0.153 nan 8.370 nan 0.000 0.530 43 A N 3.200 126.036 122.820 0.027 0.000 2.206 43 A HA -0.072 4.250 4.320 0.003 0.000 0.211 43 A C 2.011 179.625 177.584 0.050 0.000 1.158 43 A CA 1.033 53.095 52.037 0.042 0.000 0.761 43 A CB -0.171 18.847 19.000 0.030 0.000 0.801 43 A HN 0.560 nan 8.150 nan 0.000 0.473 44 S N -1.209 114.515 115.700 0.041 0.000 2.501 44 S HA 0.205 4.677 4.470 0.003 0.000 0.220 44 S C 0.883 175.516 174.600 0.055 0.000 0.997 44 S CA -0.266 57.958 58.200 0.040 0.000 0.919 44 S CB 0.092 63.307 63.200 0.026 0.000 0.778 44 S HN 0.459 nan 8.310 nan 0.000 0.523 45 R N 0.233 120.773 120.500 0.067 0.000 2.637 45 R HA 0.471 4.812 4.340 0.003 0.000 0.291 45 R C -1.898 174.496 176.300 0.156 0.000 0.963 45 R CA -0.746 55.406 56.100 0.087 0.000 0.901 45 R CB 1.347 31.673 30.300 0.043 0.000 1.160 45 R HN 0.343 nan 8.270 nan 0.000 0.457 46 F N 4.236 124.185 119.950 -0.001 0.000 2.371 46 F HA 0.163 4.692 4.527 0.003 0.000 0.363 46 F C 0.515 176.310 175.800 -0.008 0.000 1.122 46 F CA -1.133 56.863 58.000 -0.007 0.000 1.129 46 F CB 0.763 39.763 39.000 0.000 0.000 1.173 46 F HN 0.543 nan 8.300 nan 0.000 0.489 47 D N 3.003 123.134 120.400 -0.449 0.000 2.398 47 D HA 0.376 5.017 4.640 0.003 0.000 0.210 47 D C 0.573 176.521 176.300 -0.588 0.000 1.094 47 D CA 0.338 54.097 54.000 -0.402 0.000 0.839 47 D CB 0.222 40.911 40.800 -0.185 0.000 0.963 47 D HN 0.773 nan 8.370 nan 0.000 0.506 48 G N 0.263 108.312 108.800 -1.252 0.000 2.453 48 G HA2 0.194 4.156 3.960 0.003 0.000 0.665 48 G HA3 0.194 4.156 3.960 0.003 0.000 0.665 48 G C -0.425 174.127 174.900 -0.580 0.000 1.411 48 G CA -0.468 44.026 45.100 -1.008 0.000 0.889 48 G HN 0.542 nan 8.290 nan 0.000 0.651 49 S N -0.112 115.383 115.700 -0.342 0.000 2.560 49 S HA 0.374 4.845 4.470 0.003 0.000 0.284 49 S C 0.404 175.094 174.600 0.151 0.000 1.327 49 S CA 0.110 58.319 58.200 0.016 0.000 1.055 49 S CB 1.424 64.660 63.200 0.060 0.000 0.868 49 S HN 0.630 nan 8.310 nan 0.000 0.506 50 E N 2.037 122.362 120.200 0.208 0.000 2.346 50 E HA 0.300 4.651 4.350 0.003 0.000 0.317 50 E C -0.143 176.646 176.600 0.316 0.000 1.404 50 E CA -0.265 56.351 56.400 0.359 0.000 1.534 50 E CB -0.316 29.487 29.700 0.173 0.000 1.309 50 E HN 0.796 nan 8.360 nan 0.000 0.499 51 S N -0.300 115.554 115.700 0.257 0.000 2.701 51 S HA 0.162 4.634 4.470 0.003 0.000 0.267 51 S C -1.691 173.023 174.600 0.191 0.000 1.034 51 S CA -1.291 57.028 58.200 0.199 0.000 0.867 51 S CB 0.113 63.401 63.200 0.147 0.000 1.123 51 S HN 0.363 nan 8.310 nan 0.000 0.470 52 W N 2.028 123.335 121.300 0.012 0.000 2.315 52 W HA 0.765 5.426 4.660 0.002 0.000 0.316 52 W C -0.802 175.728 176.519 0.017 0.000 1.211 52 W CA -0.023 57.323 57.345 0.000 0.000 1.201 52 W CB 1.270 30.691 29.460 -0.066 0.000 1.184 52 W HN 0.737 nan 8.180 nan 0.000 0.544 53 S N 3.666 118.916 115.700 -0.749 0.000 2.532 53 S HA 0.410 4.881 4.470 0.003 0.000 0.299 53 S C -0.163 173.795 174.600 -1.069 0.000 1.105 53 S CA -0.818 56.832 58.200 -0.917 0.000 1.018 53 S CB 1.403 64.261 63.200 -0.570 0.000 1.021 53 S HN 0.579 nan 8.310 nan 0.000 0.483 54 S N 1.669 116.742 115.700 -1.046 0.000 2.617 54 S HA 0.351 4.822 4.470 0.003 0.000 0.259 54 S C 1.168 175.732 174.600 -0.061 0.000 1.301 54 S CA 0.022 57.927 58.200 -0.492 0.000 0.984 54 S CB 1.043 63.983 63.200 -0.433 0.000 0.954 54 S HN 0.591 nan 8.310 nan 0.000 0.572 55 S N -0.408 115.274 115.700 -0.029 0.000 2.433 55 S HA 0.194 4.666 4.470 0.003 0.000 0.216 55 S C 0.420 174.981 174.600 -0.065 0.000 1.031 55 S CA 0.057 58.251 58.200 -0.010 0.000 0.931 55 S CB -0.512 62.646 63.200 -0.071 0.000 0.875 55 S HN 0.602 nan 8.310 nan 0.000 0.553 56 V N 3.607 123.463 119.914 -0.096 0.000 2.572 56 V HA 0.258 4.379 4.120 0.003 0.000 0.291 56 V C -0.163 175.818 176.094 -0.188 0.000 1.039 56 V CA 0.114 62.348 62.300 -0.111 0.000 1.055 56 V CB 0.861 32.639 31.823 -0.075 0.000 0.969 56 V HN 0.416 nan 8.190 nan 0.000 0.482 57 L N 6.438 127.539 121.223 -0.204 0.000 2.287 57 L HA 0.479 4.820 4.340 0.003 0.000 0.280 57 L C -0.226 176.601 176.870 -0.072 0.000 1.055 57 L CA -0.167 54.510 54.840 -0.271 0.000 0.863 57 L CB 0.483 42.346 42.059 -0.327 0.000 1.245 57 L HN 0.941 nan 8.230 nan 0.000 0.432 58 D N 1.074 121.458 120.400 -0.026 0.000 3.557 58 D HA 0.169 4.811 4.640 0.003 0.000 0.331 58 D C -0.152 176.214 176.300 0.109 0.000 1.442 58 D CA -0.611 53.428 54.000 0.065 0.000 0.971 58 D CB 0.878 41.700 40.800 0.036 0.000 1.423 58 D HN -0.014 nan 8.370 nan 0.000 0.604 59 K N -0.896 119.571 120.400 0.111 0.000 2.440 59 K HA 0.358 4.680 4.320 0.003 0.000 0.206 59 K C 0.099 176.804 176.600 0.174 0.000 1.025 59 K CA -0.226 56.148 56.287 0.144 0.000 1.135 59 K CB 0.210 32.782 32.500 0.121 0.000 0.856 59 K HN 0.206 nan 8.250 nan 0.000 0.502 60 N N 1.038 119.831 118.700 0.155 0.000 2.234 60 N HA 0.033 4.774 4.740 0.003 0.000 0.227 60 N C -0.479 175.164 175.510 0.222 0.000 1.151 60 N CA 0.068 53.245 53.050 0.213 0.000 0.865 60 N CB 0.742 39.317 38.487 0.146 0.000 1.066 60 N HN 0.122 nan 8.380 nan 0.000 0.515 61 Q N 0.812 120.699 119.800 0.146 0.000 2.230 61 Q HA 0.484 4.826 4.340 0.003 0.000 0.248 61 Q C -0.268 175.746 176.000 0.024 0.000 0.915 61 Q CA -0.374 55.440 55.803 0.019 0.000 0.900 61 Q CB 1.386 30.176 28.738 0.086 0.000 1.229 61 Q HN 0.230 nan 8.270 nan 0.000 0.439 62 F N -1.269 118.561 119.950 -0.201 0.000 2.693 62 F HA 0.637 5.166 4.527 0.003 0.000 0.309 62 F C -1.275 174.131 175.800 -0.656 0.000 1.129 62 F CA -1.276 56.403 58.000 -0.536 0.000 0.948 62 F CB 0.938 39.410 39.000 -0.880 0.000 1.315 62 F HN 0.298 nan 8.300 nan 0.000 0.447 63 I N 2.864 123.158 120.570 -0.461 0.000 2.378 63 I HA 0.545 4.716 4.170 0.003 0.000 0.291 63 I C -0.798 175.327 176.117 0.014 0.000 0.992 63 I CA -1.339 59.724 61.300 -0.396 0.000 1.154 63 I CB 1.839 39.425 38.000 -0.690 0.000 1.315 63 I HN 0.448 nan 8.210 nan 0.000 0.448 64 V N 4.972 124.981 119.914 0.158 0.000 2.481 64 V HA 0.634 4.755 4.120 0.003 0.000 0.286 64 V C 0.401 176.609 176.094 0.191 0.000 1.042 64 V CA -0.499 61.922 62.300 0.201 0.000 0.928 64 V CB 1.407 33.355 31.823 0.209 0.000 0.986 64 V HN 0.853 nan 8.190 nan 0.000 0.462 65 A N 3.536 126.477 122.820 0.201 0.000 2.311 65 A HA 0.898 5.219 4.320 0.003 0.000 0.306 65 A C 0.134 177.784 177.584 0.111 0.000 1.189 65 A CA 0.006 52.111 52.037 0.113 0.000 0.791 65 A CB 1.137 20.138 19.000 0.001 0.000 1.172 65 A HN 1.123 nan 8.150 nan 0.000 0.481 66 G N 0.406 109.263 108.800 0.094 0.000 2.680 66 G HA2 0.840 4.802 3.960 0.003 0.000 0.290 66 G HA3 0.840 4.802 3.960 0.003 0.000 0.290 66 G C -0.564 174.370 174.900 0.058 0.000 1.355 66 G CA -0.030 45.125 45.100 0.091 0.000 0.903 66 G HN 1.911 nan 8.290 nan 0.000 0.474 67 S N -1.809 113.914 115.700 0.039 0.000 2.627 67 S HA 0.352 4.823 4.470 0.003 0.000 0.268 67 S C 0.243 174.840 174.600 -0.005 0.000 1.130 67 S CA 0.264 58.471 58.200 0.013 0.000 0.819 67 S CB 1.179 64.380 63.200 0.001 0.000 1.100 67 S HN 0.805 nan 8.310 nan 0.000 0.465 68 D N 1.187 121.580 120.400 -0.011 0.000 2.219 68 D HA 0.046 4.688 4.640 0.003 0.000 0.205 68 D C 1.159 177.440 176.300 -0.033 0.000 0.970 68 D CA 1.123 55.113 54.000 -0.017 0.000 0.851 68 D CB -0.171 40.622 40.800 -0.012 0.000 0.943 68 D HN 0.723 nan 8.370 nan 0.000 0.488 69 S N -0.369 115.306 115.700 -0.043 0.000 2.672 69 S HA 0.445 4.916 4.470 0.003 0.000 0.276 69 S C -0.057 174.487 174.600 -0.092 0.000 1.207 69 S CA -1.110 57.055 58.200 -0.058 0.000 1.002 69 S CB 1.728 64.893 63.200 -0.057 0.000 0.998 69 S HN -0.003 nan 8.310 nan 0.000 0.542 70 V N 2.444 122.300 119.914 -0.097 0.000 2.385 70 V HA 0.335 4.457 4.120 0.003 0.000 0.269 70 V C 0.094 176.068 176.094 -0.200 0.000 1.043 70 V CA -0.363 61.847 62.300 -0.149 0.000 0.906 70 V CB 0.126 31.891 31.823 -0.096 0.000 0.995 70 V HN 0.816 nan 8.190 nan 0.000 0.467 71 K N 3.540 123.712 120.400 -0.380 0.000 2.164 71 K HA 0.553 4.875 4.320 0.003 0.000 0.258 71 K C -0.939 175.241 176.600 -0.700 0.000 0.951 71 K CA -0.790 55.166 56.287 -0.552 0.000 0.844 71 K CB 1.303 33.229 32.500 -0.957 0.000 1.099 71 K HN 0.652 nan 8.250 nan 0.000 0.435 72 H N 2.063 120.869 119.070 -0.441 0.000 2.787 72 H HA 0.195 4.752 4.556 0.003 0.000 0.275 72 H C -0.968 174.230 175.328 -0.216 0.000 1.183 72 H CA -0.433 55.449 56.048 -0.277 0.000 1.290 72 H CB -0.236 29.442 29.762 -0.141 0.000 1.438 72 H HN 0.299 nan 8.280 nan 0.000 0.487 73 F N 2.492 122.438 119.950 -0.007 0.000 2.472 73 F HA 0.039 4.567 4.527 0.002 0.000 0.364 73 F C 1.417 177.390 175.800 0.287 0.000 1.090 73 F CA -0.450 57.600 58.000 0.083 0.000 1.188 73 F CB 0.770 39.746 39.000 -0.040 0.000 1.105 73 F HN 0.436 nan 8.300 nan 0.000 0.536 74 V N 0.672 120.873 119.914 0.478 0.000 3.565 74 V HA 0.720 4.841 4.120 0.003 0.000 0.260 74 V C 0.553 176.745 176.094 0.163 0.000 1.231 74 V CA 0.557 63.062 62.300 0.341 0.000 1.100 74 V CB -0.444 31.483 31.823 0.175 0.000 0.807 74 V HN 0.739 nan 8.190 nan 0.000 0.454 75 A N -0.234 122.695 122.820 0.182 0.000 2.597 75 A HA 0.783 5.104 4.320 0.003 0.000 0.292 75 A C -1.557 176.100 177.584 0.123 0.000 1.057 75 A CA -0.307 51.618 52.037 -0.187 0.000 0.674 75 A CB 1.654 20.619 19.000 -0.058 0.000 1.278 75 A HN 0.456 nan 8.150 nan 0.000 0.416 76 I N 0.538 121.092 120.570 -0.027 0.000 2.608 76 I HA 0.697 4.869 4.170 0.003 0.000 0.295 76 I C -0.699 175.558 176.117 0.234 0.000 1.049 76 I CA -0.389 61.028 61.300 0.195 0.000 1.063 76 I CB 2.203 40.385 38.000 0.303 0.000 1.248 76 I HN 0.567 nan 8.210 nan 0.000 0.424 77 S N 3.912 119.786 115.700 0.291 0.000 2.473 77 S HA 0.657 5.129 4.470 0.003 0.000 0.307 77 S C -0.458 174.311 174.600 0.282 0.000 1.094 77 S CA -0.539 57.831 58.200 0.282 0.000 1.070 77 S CB 1.746 65.150 63.200 0.341 0.000 1.019 77 S HN 0.740 nan 8.310 nan 0.000 0.480 78 T N 0.634 115.344 114.554 0.261 0.000 2.926 78 T HA 0.799 5.150 4.350 0.003 0.000 0.289 78 T C -0.959 173.863 174.700 0.203 0.000 1.054 78 T CA -0.818 61.430 62.100 0.247 0.000 1.015 78 T CB 1.815 70.811 68.868 0.214 0.000 1.167 78 T HN 0.565 nan 8.240 nan 0.000 0.526 79 Q N -0.623 119.292 119.800 0.191 0.000 2.479 79 Q HA 0.526 4.868 4.340 0.003 0.000 0.276 79 Q C -0.406 175.704 176.000 0.184 0.000 0.989 79 Q CA -0.817 55.081 55.803 0.158 0.000 0.864 79 Q CB 1.633 30.466 28.738 0.158 0.000 1.444 79 Q HN 1.132 nan 8.270 nan 0.000 0.388 80 G N 1.491 110.401 108.800 0.184 0.000 2.535 80 G HA2 0.277 4.239 3.960 0.003 0.000 0.282 80 G HA3 0.277 4.239 3.960 0.003 0.000 0.282 80 G C -0.740 174.302 174.900 0.237 0.000 1.350 80 G CA -0.545 44.730 45.100 0.291 0.000 1.039 80 G HN 0.640 nan 8.290 nan 0.000 0.509 81 R N -0.382 120.272 120.500 0.256 0.000 2.449 81 R HA 0.204 4.545 4.340 0.003 0.000 0.296 81 R C 1.643 178.048 176.300 0.174 0.000 1.047 81 R CA 0.500 56.712 56.100 0.186 0.000 1.018 81 R CB 0.395 30.772 30.300 0.129 0.000 0.962 81 R HN 0.516 nan 8.270 nan 0.000 0.428 82 G N 3.754 112.644 108.800 0.150 0.000 2.422 82 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 82 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 82 G C 0.189 175.143 174.900 0.089 0.000 1.146 82 G CA 0.885 46.050 45.100 0.109 0.000 0.769 82 G HN 0.826 nan 8.290 nan 0.000 0.547 86 Q N 0.378 120.157 119.800 -0.034 0.000 2.356 86 Q HA 0.767 5.109 4.340 0.003 0.000 0.270 86 Q C -1.124 174.950 176.000 0.124 0.000 1.058 86 Q CA -1.017 54.690 55.803 -0.160 0.000 0.802 86 Q CB 2.438 31.119 28.738 -0.094 0.000 1.303 86 Q HN 0.335 nan 8.270 nan 0.000 0.444 87 W N -0.485 120.868 121.300 0.088 0.000 3.146 87 W HA 0.656 5.318 4.660 0.002 0.000 0.319 87 W C -2.004 174.600 176.519 0.141 0.000 1.258 87 W CA -1.032 56.372 57.345 0.098 0.000 1.189 87 W CB 0.140 29.657 29.460 0.094 0.000 1.412 87 W HN 0.261 nan 8.180 nan 0.000 0.567 88 V N 2.526 122.680 119.914 0.400 0.000 2.465 88 V HA 0.295 4.417 4.120 0.003 0.000 0.279 88 V C 0.978 177.327 176.094 0.424 0.000 1.045 88 V CA 0.561 63.074 62.300 0.354 0.000 0.938 88 V CB 1.289 33.286 31.823 0.289 0.000 0.986 88 V HN 0.842 nan 8.190 nan 0.000 0.467 89 T N -0.219 114.546 114.554 0.353 0.000 3.023 89 T HA 0.182 4.534 4.350 0.003 0.000 0.249 89 T C 0.620 175.446 174.700 0.211 0.000 1.050 89 T CA 0.507 62.789 62.100 0.304 0.000 1.088 89 T CB 0.290 69.301 68.868 0.238 0.000 0.946 89 T HN 0.771 nan 8.240 nan 0.000 0.480 90 S N 0.368 116.193 115.700 0.208 0.000 2.570 90 S HA 0.727 5.198 4.470 0.003 0.000 0.270 90 S C -1.649 173.099 174.600 0.247 0.000 1.149 90 S CA -1.087 57.189 58.200 0.126 0.000 0.837 90 S CB 1.870 65.105 63.200 0.058 0.000 1.124 90 S HN 0.766 nan 8.310 nan 0.000 0.465 91 Y N -1.283 119.113 120.300 0.161 0.000 2.624 91 Y HA 0.725 5.276 4.550 0.003 0.000 0.334 91 Y C -1.278 174.738 175.900 0.194 0.000 1.155 91 Y CA -1.232 56.975 58.100 0.179 0.000 1.046 91 Y CB 0.679 39.245 38.460 0.177 0.000 1.316 91 Y HN 0.755 nan 8.280 nan 0.000 0.457 92 K N 2.299 122.949 120.400 0.416 0.000 2.106 92 K HA 0.716 5.038 4.320 0.003 0.000 0.246 92 K C -1.349 175.550 176.600 0.497 0.000 0.987 92 K CA -0.929 55.569 56.287 0.351 0.000 0.904 92 K CB 1.919 34.533 32.500 0.189 0.000 1.071 92 K HN 0.697 nan 8.250 nan 0.000 0.453 93 L N 2.087 123.568 121.223 0.430 0.000 2.362 93 L HA 0.474 4.815 4.340 0.003 0.000 0.275 93 L C -0.348 176.722 176.870 0.333 0.000 0.998 93 L CA -0.752 54.331 54.840 0.405 0.000 0.820 93 L CB 1.807 44.077 42.059 0.351 0.000 1.270 93 L HN 0.476 nan 8.230 nan 0.000 0.415 94 R N 2.355 123.055 120.500 0.332 0.000 2.832 94 R HA 0.763 5.105 4.340 0.003 0.000 0.271 94 R C -1.423 175.172 176.300 0.492 0.000 0.996 94 R CA -0.795 55.496 56.100 0.320 0.000 0.977 94 R CB 2.083 32.529 30.300 0.243 0.000 1.168 94 R HN 0.525 nan 8.270 nan 0.000 0.482 95 Y N -2.680 117.785 120.300 0.274 0.000 2.744 95 Y HA 0.748 5.299 4.550 0.002 0.000 0.330 95 Y C -1.069 174.547 175.900 -0.473 0.000 1.263 95 Y CA -1.109 56.931 58.100 -0.099 0.000 1.065 95 Y CB 1.891 40.304 38.460 -0.078 0.000 1.306 95 Y HN 0.569 nan 8.280 nan 0.000 0.459 96 T N 1.125 115.460 114.554 -0.364 0.000 3.291 96 T HA 0.317 4.669 4.350 0.003 0.000 0.344 96 T C -0.959 173.596 174.700 -0.242 0.000 1.293 96 T CA -0.456 61.307 62.100 -0.561 0.000 1.108 96 T CB 1.300 69.364 68.868 -1.339 0.000 1.231 96 T HN 0.854 nan 8.240 nan 0.000 0.474 97 L N 3.862 125.000 121.223 -0.141 0.000 2.168 97 L HA 0.317 4.659 4.340 0.003 0.000 0.203 97 L C 1.879 178.674 176.870 -0.125 0.000 1.078 97 L CA 2.159 56.936 54.840 -0.105 0.000 0.780 97 L CB -0.095 41.929 42.059 -0.058 0.000 0.939 97 L HN 0.869 nan 8.230 nan 0.000 0.451 98 D N -2.810 117.508 120.400 -0.137 0.000 2.349 98 D HA -0.006 4.636 4.640 0.003 0.000 0.214 98 D C 0.491 176.730 176.300 -0.102 0.000 1.063 98 D CA 0.228 54.169 54.000 -0.098 0.000 0.847 98 D CB -0.594 40.166 40.800 -0.065 0.000 0.933 98 D HN 0.429 nan 8.370 nan 0.000 0.513 99 N N -1.448 117.145 118.700 -0.179 0.000 2.782 99 N HA -0.174 4.568 4.740 0.003 0.000 0.251 99 N C 0.205 175.704 175.510 -0.017 0.000 1.101 99 N CA 0.684 53.660 53.050 -0.124 0.000 0.764 99 N CB -1.108 37.352 38.487 -0.044 0.000 1.122 99 N HN 0.192 nan 8.380 nan 0.000 0.561 100 V N -1.292 118.596 119.914 -0.044 0.000 3.029 100 V HA 0.146 4.267 4.120 0.003 0.000 0.230 100 V C 0.386 176.520 176.094 0.068 0.000 1.254 100 V CA 0.526 62.846 62.300 0.033 0.000 1.276 100 V CB 0.330 32.160 31.823 0.012 0.000 1.080 100 V HN 0.261 nan 8.190 nan 0.000 0.495 101 N N 0.180 118.868 118.700 -0.020 0.000 2.446 101 N HA 0.273 5.014 4.740 0.003 0.000 0.265 101 N C -1.607 173.857 175.510 -0.076 0.000 0.975 101 N CA -0.242 52.817 53.050 0.015 0.000 0.928 101 N CB 1.542 40.022 38.487 -0.013 0.000 1.160 101 N HN 0.256 nan 8.380 nan 0.000 0.495 102 W N 1.737 122.976 121.300 -0.102 0.000 2.316 102 W HA 0.393 5.054 4.660 0.002 0.000 0.321 102 W C 0.716 177.100 176.519 -0.224 0.000 1.203 102 W CA -0.603 56.646 57.345 -0.159 0.000 1.214 102 W CB 0.851 30.224 29.460 -0.144 0.000 1.169 102 W HN 0.129 nan 8.180 nan 0.000 0.561 103 V N 0.936 120.723 119.914 -0.211 0.000 2.815 103 V HA 0.573 4.695 4.120 0.003 0.000 0.314 103 V C -0.300 175.615 176.094 -0.299 0.000 1.064 103 V CA -1.145 60.962 62.300 -0.321 0.000 0.952 103 V CB 1.818 33.361 31.823 -0.466 0.000 1.020 103 V HN 0.476 nan 8.190 nan 0.000 0.439 104 E N 3.014 123.130 120.200 -0.140 0.000 2.227 104 E HA 0.229 4.581 4.350 0.003 0.000 0.282 104 E C -1.061 175.582 176.600 0.071 0.000 1.015 104 E CA -0.374 56.011 56.400 -0.024 0.000 0.823 104 E CB 1.557 31.244 29.700 -0.021 0.000 1.081 104 E HN 0.842 nan 8.360 nan 0.000 0.396 105 Y N 3.340 123.695 120.300 0.092 0.000 2.442 105 Y HA -0.005 4.547 4.550 0.003 0.000 0.330 105 Y C 0.684 176.664 175.900 0.134 0.000 1.129 105 Y CA -0.272 57.948 58.100 0.200 0.000 1.365 105 Y CB 0.227 38.830 38.460 0.237 0.000 1.233 105 Y HN 0.631 nan 8.280 nan 0.000 0.529 106 N N 4.887 123.280 118.700 -0.512 0.000 2.696 106 N HA -0.330 4.412 4.740 0.003 0.000 0.256 106 N C -0.428 174.961 175.510 -0.201 0.000 1.031 106 N CA 1.416 54.179 53.050 -0.480 0.000 0.730 106 N CB -1.679 36.322 38.487 -0.811 0.000 0.894 106 N HN 0.969 nan 8.380 nan 0.000 0.544 107 N N -0.684 117.956 118.700 -0.100 0.000 2.686 107 N HA -0.236 4.506 4.740 0.003 0.000 0.249 107 N C 0.647 176.133 175.510 -0.040 0.000 1.082 107 N CA 0.875 53.893 53.050 -0.054 0.000 0.725 107 N CB -1.279 37.181 38.487 -0.045 0.000 1.009 107 N HN 0.987 nan 8.380 nan 0.000 0.545 108 G N 0.606 109.391 108.800 -0.026 0.000 2.142 108 G HA2 -0.339 3.623 3.960 0.003 0.000 0.225 108 G HA3 -0.339 3.623 3.960 0.003 0.000 0.225 108 G C -0.194 174.714 174.900 0.013 0.000 1.015 108 G CA 0.315 45.419 45.100 0.008 0.000 0.716 108 G HN 0.722 nan 8.290 nan 0.000 0.508 109 E N -0.054 120.136 120.200 -0.016 0.000 2.708 109 E HA 0.128 4.480 4.350 0.003 0.000 0.260 109 E C 0.610 177.241 176.600 0.051 0.000 0.937 109 E CA -0.065 56.335 56.400 0.001 0.000 0.953 109 E CB 0.139 29.824 29.700 -0.025 0.000 0.915 109 E HN 0.415 nan 8.360 nan 0.000 0.487 110 I N 6.912 127.498 120.570 0.027 0.000 2.308 110 I HA 0.127 4.299 4.170 0.003 0.000 0.293 110 I C 0.270 176.366 176.117 -0.034 0.000 1.078 110 I CA -0.371 60.939 61.300 0.016 0.000 1.292 110 I CB 0.302 38.315 38.000 0.021 0.000 1.423 110 I HN 0.461 nan 8.210 nan 0.000 0.493 111 I N 6.536 127.028 120.570 -0.130 0.000 2.575 111 I HA 0.074 4.246 4.170 0.003 0.000 0.285 111 I C 0.409 176.372 176.117 -0.257 0.000 1.085 111 I CA -0.336 60.824 61.300 -0.233 0.000 1.403 111 I CB 0.323 38.050 38.000 -0.456 0.000 1.409 111 I HN 0.510 nan 8.210 nan 0.000 0.557 112 N N 5.021 123.648 118.700 -0.122 0.000 2.422 112 N HA 0.378 5.120 4.740 0.003 0.000 0.264 112 N C 0.050 175.553 175.510 -0.012 0.000 1.063 112 N CA -0.104 52.921 53.050 -0.042 0.000 0.959 112 N CB 1.848 40.336 38.487 0.003 0.000 1.087 112 N HN 0.744 nan 8.380 nan 0.000 0.483 113 A N 3.460 126.325 122.820 0.075 0.000 3.515 113 A HA 0.377 4.699 4.320 0.003 0.000 0.195 113 A C 0.235 177.925 177.584 0.176 0.000 1.726 113 A CA -0.110 52.054 52.037 0.212 0.000 1.882 113 A CB -0.218 19.038 19.000 0.426 0.000 1.472 113 A HN 0.636 nan 8.150 nan 0.000 0.476 114 N N -0.025 118.804 118.700 0.216 0.000 2.495 114 N HA 0.392 5.133 4.740 0.003 0.000 0.280 114 N C 0.474 175.971 175.510 -0.021 0.000 1.168 114 N CA -0.090 53.006 53.050 0.077 0.000 0.978 114 N CB 0.939 39.469 38.487 0.071 0.000 1.191 114 N HN 0.602 nan 8.380 nan 0.000 0.497 115 K N -0.841 119.349 120.400 -0.350 0.000 2.450 115 K HA 0.138 4.460 4.320 0.003 0.000 0.206 115 K C -0.803 175.129 176.600 -1.113 0.000 1.148 115 K CA 0.179 56.253 56.287 -0.354 0.000 1.014 115 K CB 0.413 32.831 32.500 -0.137 0.000 0.966 115 K HN 0.666 nan 8.250 nan 0.000 0.566 116 D N -0.402 119.011 120.400 -1.646 0.000 3.236 116 D HA 0.210 4.852 4.640 0.003 0.000 0.325 116 D C 0.709 176.334 176.300 -1.124 0.000 1.352 116 D CA -0.775 52.134 54.000 -1.817 0.000 0.979 116 D CB 0.623 40.986 40.800 -0.729 0.000 1.410 116 D HN -0.166 nan 8.370 nan 0.000 0.588 117 R N -1.122 119.113 120.500 -0.442 0.000 2.057 117 R HA 0.205 4.547 4.340 0.003 0.000 0.224 117 R C 0.666 176.954 176.300 -0.019 0.000 1.136 117 R CA 0.874 56.953 56.100 -0.035 0.000 0.968 117 R CB -0.127 30.209 30.300 0.059 0.000 0.863 117 R HN 0.375 nan 8.270 nan 0.000 0.433 118 N N -0.506 118.159 118.700 -0.058 0.000 2.171 118 N HA 0.096 4.838 4.740 0.003 0.000 0.212 118 N C -0.696 174.805 175.510 -0.016 0.000 1.184 118 N CA 0.105 53.150 53.050 -0.008 0.000 0.888 118 N CB 1.209 39.696 38.487 0.000 0.000 1.038 118 N HN -0.101 nan 8.380 nan 0.000 0.517 119 S N 1.258 116.922 115.700 -0.060 0.000 2.505 119 S HA 0.339 4.811 4.470 0.003 0.000 0.276 119 S C 0.561 175.162 174.600 0.002 0.000 1.274 119 S CA -0.400 57.776 58.200 -0.040 0.000 1.053 119 S CB 0.621 63.776 63.200 -0.075 0.000 0.919 119 S HN 0.110 nan 8.310 nan 0.000 0.490 120 I N 3.735 124.323 120.570 0.030 0.000 2.436 120 I HA 0.150 4.322 4.170 0.003 0.000 0.289 120 I C -0.298 175.855 176.117 0.061 0.000 1.083 120 I CA -0.268 61.072 61.300 0.066 0.000 1.372 120 I CB 0.409 38.452 38.000 0.072 0.000 1.408 120 I HN 0.200 nan 8.210 nan 0.000 0.516 121 V N 5.916 125.885 119.914 0.092 0.000 2.370 121 V HA 0.333 4.454 4.120 0.003 0.000 0.283 121 V C 0.245 176.411 176.094 0.120 0.000 1.023 121 V CA -0.342 62.014 62.300 0.093 0.000 0.857 121 V CB 1.575 33.465 31.823 0.111 0.000 0.985 121 V HN 0.728 nan 8.190 nan 0.000 0.443 122 T N 6.375 120.972 114.554 0.073 0.000 2.823 122 T HA 0.618 4.970 4.350 0.003 0.000 0.279 122 T C -0.507 174.199 174.700 0.009 0.000 0.998 122 T CA -0.346 61.783 62.100 0.050 0.000 0.994 122 T CB 1.198 70.063 68.868 -0.005 0.000 0.960 122 T HN 0.266 nan 8.240 nan 0.000 0.448 123 I N 3.478 124.026 120.570 -0.037 0.000 2.418 123 I HA 0.366 4.537 4.170 0.003 0.000 0.287 123 I C 0.056 175.916 176.117 -0.427 0.000 1.008 123 I CA -0.973 60.257 61.300 -0.117 0.000 1.104 123 I CB 1.360 39.367 38.000 0.012 0.000 1.264 123 I HN 0.592 nan 8.210 nan 0.000 0.438 124 N N 5.396 123.908 118.700 -0.313 0.000 2.524 124 N HA 0.488 5.230 4.740 0.003 0.000 0.283 124 N C -1.131 174.171 175.510 -0.348 0.000 1.142 124 N CA -0.185 52.640 53.050 -0.376 0.000 0.984 124 N CB 0.883 39.290 38.487 -0.134 0.000 1.155 124 N HN 0.205 nan 8.380 nan 0.000 0.467 125 F N 0.813 120.814 119.950 0.085 0.000 2.388 125 F HA 0.405 4.934 4.527 0.002 0.000 0.358 125 F C 0.237 176.099 175.800 0.103 0.000 1.122 125 F CA -0.800 57.263 58.000 0.106 0.000 1.056 125 F CB 0.627 39.655 39.000 0.046 0.000 1.155 125 F HN 0.264 nan 8.300 nan 0.000 0.461 126 N N 4.993 123.865 118.700 0.286 0.000 2.491 126 N HA 0.356 5.098 4.740 0.003 0.000 0.274 126 N C -2.365 173.251 175.510 0.178 0.000 1.023 126 N CA -0.935 52.228 53.050 0.188 0.000 0.902 126 N CB 2.141 40.703 38.487 0.124 0.000 1.267 126 N HN 0.422 nan 8.380 nan 0.000 0.503 127 P HA 0.484 nan 4.420 nan 0.000 0.277 127 P C -2.825 174.579 177.300 0.174 0.000 1.271 127 P CA -1.082 62.102 63.100 0.140 0.000 0.795 127 P CB -0.182 31.581 31.700 0.105 0.000 1.101 128 P HA 0.138 nan 4.420 nan 0.000 0.268 128 P C -0.117 177.192 177.300 0.015 0.000 1.208 128 P CA 0.261 63.465 63.100 0.174 0.000 0.777 128 P CB 0.226 32.034 31.700 0.181 0.000 0.875 129 I N 2.033 122.522 120.570 -0.135 0.000 2.416 129 I HA 0.136 4.308 4.170 0.003 0.000 0.288 129 I C 0.995 176.891 176.117 -0.370 0.000 1.051 129 I CA -0.089 60.939 61.300 -0.454 0.000 1.375 129 I CB 0.417 37.908 38.000 -0.849 0.000 1.407 129 I HN 0.190 nan 8.210 nan 0.000 0.516 130 K N 6.317 126.459 120.400 -0.430 0.000 2.316 130 K HA 0.787 5.108 4.320 0.003 0.000 0.267 130 K C -1.216 175.199 176.600 -0.310 0.000 1.025 130 K CA -0.285 55.734 56.287 -0.446 0.000 0.896 130 K CB 1.077 33.365 32.500 -0.354 0.000 1.124 130 K HN 0.732 nan 8.250 nan 0.000 0.451 131 A N 3.861 126.511 122.820 -0.284 0.000 2.605 131 A HA 0.377 4.699 4.320 0.003 0.000 0.294 131 A C -0.273 177.249 177.584 -0.103 0.000 1.062 131 A CA -0.810 51.168 52.037 -0.099 0.000 0.682 131 A CB 1.428 20.465 19.000 0.062 0.000 1.278 131 A HN 0.848 nan 8.150 nan 0.000 0.410 132 R N 0.064 120.516 120.500 -0.079 0.000 2.112 132 R HA 0.232 4.574 4.340 0.003 0.000 0.216 132 R C -0.081 176.226 176.300 0.011 0.000 1.080 132 R CA 1.246 57.311 56.100 -0.058 0.000 0.996 132 R CB 0.202 30.455 30.300 -0.079 0.000 0.902 132 R HN 0.658 nan 8.270 nan 0.000 0.449 133 S N -0.107 115.574 115.700 -0.032 0.000 2.548 133 S HA 0.511 4.982 4.470 0.003 0.000 0.286 133 S C -1.028 173.590 174.600 0.030 0.000 1.098 133 S CA -0.686 57.528 58.200 0.024 0.000 0.930 133 S CB 2.667 65.877 63.200 0.017 0.000 1.070 133 S HN 0.138 nan 8.310 nan 0.000 0.480 134 I N 1.328 121.980 120.570 0.137 0.000 2.686 134 I HA 0.766 4.938 4.170 0.003 0.000 0.295 134 I C -1.447 174.840 176.117 0.283 0.000 1.114 134 I CA -0.771 60.625 61.300 0.160 0.000 1.038 134 I CB 1.672 39.572 38.000 -0.168 0.000 1.238 134 I HN 0.802 nan 8.210 nan 0.000 0.420 135 A N 7.729 130.776 122.820 0.378 0.000 2.343 135 A HA 0.603 4.925 4.320 0.003 0.000 0.308 135 A C -1.134 176.595 177.584 0.242 0.000 1.092 135 A CA -0.509 51.690 52.037 0.270 0.000 0.751 135 A CB 1.231 20.336 19.000 0.174 0.000 1.203 135 A HN 0.742 nan 8.150 nan 0.000 0.452 136 I N 2.483 123.065 120.570 0.019 0.000 2.428 136 I HA 0.325 4.497 4.170 0.003 0.000 0.289 136 I C -0.531 175.523 176.117 -0.104 0.000 1.019 136 I CA -0.286 60.965 61.300 -0.080 0.000 1.351 136 I CB 0.457 38.166 38.000 -0.486 0.000 1.412 136 I HN 0.668 nan 8.210 nan 0.000 0.513 137 H N 7.304 126.442 119.070 0.113 0.000 2.541 137 H HA 0.310 4.867 4.556 0.003 0.000 0.246 137 H C -2.434 173.037 175.328 0.239 0.000 1.341 137 H CA -1.631 54.525 56.048 0.180 0.000 1.469 137 H CB 0.847 30.710 29.762 0.167 0.000 1.472 137 H HN 0.374 nan 8.280 nan 0.000 0.503 138 P HA -0.064 nan 4.420 nan 0.000 0.261 138 P C 0.815 178.290 177.300 0.291 0.000 1.183 138 P CA 0.334 63.614 63.100 0.300 0.000 0.761 138 P CB 1.083 32.918 31.700 0.225 0.000 0.785 139 Q N 0.833 120.803 119.800 0.283 0.000 2.423 139 Q HA 0.105 4.447 4.340 0.003 0.000 0.231 139 Q C 0.758 176.862 176.000 0.173 0.000 0.894 139 Q CA 1.188 57.116 55.803 0.208 0.000 0.938 139 Q CB 0.304 29.138 28.738 0.161 0.000 1.079 139 Q HN 0.584 nan 8.270 nan 0.000 0.552 140 T N -1.406 113.255 114.554 0.178 0.000 2.883 140 T HA 0.658 5.009 4.350 0.003 0.000 0.301 140 T C -0.916 173.874 174.700 0.149 0.000 1.158 140 T CA -0.821 61.312 62.100 0.055 0.000 1.007 140 T CB 1.799 70.655 68.868 -0.019 0.000 1.186 140 T HN 0.136 nan 8.240 nan 0.000 0.499 141 Y N -0.997 119.304 120.300 0.003 0.000 2.638 141 Y HA 0.655 5.207 4.550 0.003 0.000 0.335 141 Y C -1.091 174.716 175.900 -0.155 0.000 1.155 141 Y CA -1.380 56.694 58.100 -0.043 0.000 1.046 141 Y CB 1.241 39.654 38.460 -0.078 0.000 1.303 141 Y HN 0.766 nan 8.280 nan 0.000 0.460 142 N N 2.427 121.035 118.700 -0.153 0.000 2.485 142 N HA 0.232 4.974 4.740 0.003 0.000 0.243 142 N C -0.447 174.870 175.510 -0.321 0.000 0.987 142 N CA 0.278 53.049 53.050 -0.464 0.000 0.940 142 N CB 0.313 38.032 38.487 -1.281 0.000 1.122 142 N HN 0.924 nan 8.380 nan 0.000 0.509 143 N N 1.577 120.222 118.700 -0.092 0.000 1.710 143 N HA -0.251 4.491 4.740 0.003 0.000 0.213 143 N C -0.650 174.918 175.510 0.098 0.000 1.023 143 N CA 1.612 54.644 53.050 -0.030 0.000 4.075 143 N CB -0.954 37.434 38.487 -0.165 0.000 0.686 143 N HN 0.874 nan 8.380 nan 0.000 0.276 144 H N -0.629 118.375 119.070 -0.110 0.000 3.085 144 H HA 0.522 5.079 4.556 0.003 0.000 0.356 144 H C -0.605 174.416 175.328 -0.512 0.000 1.178 144 H CA -0.598 55.205 56.048 -0.409 0.000 1.214 144 H CB 0.899 30.444 29.762 -0.363 0.000 1.881 144 H HN 0.045 nan 8.280 nan 0.000 0.538 145 I N 4.364 124.442 120.570 -0.821 0.000 2.593 145 I HA 0.050 4.221 4.170 0.003 0.000 0.304 145 I C -0.456 175.450 176.117 -0.352 0.000 1.176 145 I CA 0.794 61.779 61.300 -0.524 0.000 1.533 145 I CB -0.718 36.894 38.000 -0.646 0.000 1.492 145 I HN 0.355 nan 8.210 nan 0.000 0.704 146 S N 6.846 122.440 115.700 -0.178 0.000 2.547 146 S HA 0.847 5.319 4.470 0.003 0.000 0.281 146 S C -0.589 174.032 174.600 0.035 0.000 1.118 146 S CA -0.740 57.368 58.200 -0.154 0.000 0.947 146 S CB 2.414 65.538 63.200 -0.127 0.000 1.053 146 S HN 0.443 nan 8.310 nan 0.000 0.482 147 L N -0.169 121.108 121.223 0.089 0.000 2.671 147 L HA 0.789 5.131 4.340 0.003 0.000 0.259 147 L C -1.082 175.890 176.870 0.171 0.000 1.021 147 L CA -0.968 53.958 54.840 0.143 0.000 0.871 147 L CB 1.453 43.564 42.059 0.087 0.000 1.472 147 L HN 0.536 nan 8.230 nan 0.000 0.410 148 R N 0.497 121.115 120.500 0.196 0.000 2.892 148 R HA 0.871 5.212 4.340 0.003 0.000 0.265 148 R C -1.684 174.835 176.300 0.365 0.000 1.025 148 R CA -0.470 55.795 56.100 0.276 0.000 0.982 148 R CB 2.164 32.621 30.300 0.262 0.000 1.185 148 R HN 0.851 nan 8.270 nan 0.000 0.484 149 W N -0.123 121.205 121.300 0.046 0.000 2.926 149 W HA 0.602 5.263 4.660 0.002 0.000 0.361 149 W C -1.939 174.555 176.519 -0.042 0.000 1.195 149 W CA -0.918 56.429 57.345 0.004 0.000 1.177 149 W CB 0.503 29.939 29.460 -0.040 0.000 1.453 149 W HN 0.542 nan 8.180 nan 0.000 0.571 150 E N 0.819 120.940 120.200 -0.130 0.000 2.352 150 E HA 0.650 5.002 4.350 0.003 0.000 0.280 150 E C -2.121 174.082 176.600 -0.660 0.000 0.930 150 E CA -0.551 55.526 56.400 -0.539 0.000 0.765 150 E CB 1.868 31.279 29.700 -0.481 0.000 1.219 150 E HN 0.517 nan 8.360 nan 0.000 0.434 151 L N 4.066 124.823 121.223 -0.776 0.000 2.307 151 L HA 0.552 4.893 4.340 0.003 0.000 0.284 151 L C -0.851 175.725 176.870 -0.488 0.000 1.023 151 L CA -0.861 53.671 54.840 -0.513 0.000 0.810 151 L CB 0.870 42.625 42.059 -0.507 0.000 1.231 151 L HN 0.549 nan 8.230 nan 0.000 0.423 152 Y N 1.636 122.001 120.300 0.109 0.000 2.377 152 Y HA 0.762 5.314 4.550 0.003 0.000 0.339 152 Y C 0.241 176.263 175.900 0.203 0.000 1.011 152 Y CA -0.747 57.420 58.100 0.111 0.000 1.093 152 Y CB 1.973 40.463 38.460 0.051 0.000 1.201 152 Y HN 0.582 nan 8.280 nan 0.000 0.455 153 A N 2.837 125.804 122.820 0.245 0.000 2.498 153 A HA 0.680 5.002 4.320 0.003 0.000 0.298 153 A C -1.193 176.427 177.584 0.061 0.000 1.075 153 A CA -0.949 51.155 52.037 0.112 0.000 0.714 153 A CB 1.077 20.039 19.000 -0.064 0.000 1.299 153 A HN 0.803 nan 8.150 nan 0.000 0.407 154 L N 2.796 124.038 121.223 0.031 0.000 2.525 154 L HA 0.159 4.501 4.340 0.003 0.000 0.278 154 L C -1.534 175.307 176.870 -0.047 0.000 1.218 154 L CA -0.978 53.854 54.840 -0.013 0.000 0.878 154 L CB 0.168 42.194 42.059 -0.055 0.000 1.127 154 L HN 0.543 nan 8.230 nan 0.000 0.492 155 P HA 0.040 nan 4.420 nan 0.000 0.271 155 P C -0.531 176.700 177.300 -0.115 0.000 1.233 155 P CA -0.409 62.649 63.100 -0.070 0.000 0.789 155 P CB 0.561 32.224 31.700 -0.061 0.000 0.951 156 V N 2.709 122.551 119.914 -0.119 0.000 2.572 156 V HA 0.022 4.143 4.120 0.003 0.000 0.291 156 V C 1.216 177.172 176.094 -0.230 0.000 1.039 156 V CA -0.031 62.174 62.300 -0.159 0.000 1.055 156 V CB -0.283 31.468 31.823 -0.121 0.000 0.969 156 V HN 0.439 nan 8.190 nan 0.000 0.482 157 K N 3.133 123.314 120.400 -0.365 0.000 2.355 157 K HA 0.085 4.407 4.320 0.003 0.000 0.270 157 K C 1.575 177.845 176.600 -0.550 0.000 1.003 157 K CA 0.462 56.397 56.287 -0.586 0.000 0.957 157 K CB 0.833 32.630 32.500 -1.171 0.000 0.939 157 K HN 0.891 nan 8.250 nan 0.000 0.482 158 S N 1.413 116.872 115.700 -0.400 0.000 2.440 158 S HA -0.218 4.253 4.470 0.003 0.000 0.240 158 S C 1.516 176.022 174.600 -0.157 0.000 1.014 158 S CA 1.387 59.479 58.200 -0.180 0.000 0.980 158 S CB -0.624 62.559 63.200 -0.027 0.000 0.775 158 S HN 0.684 nan 8.310 nan 0.000 0.499 159 Y N 2.313 122.488 120.300 -0.207 0.000 2.468 159 Y HA 0.543 5.094 4.550 0.003 0.000 0.268 159 Y C 0.406 175.911 175.900 -0.660 0.000 1.177 159 Y CA -1.337 56.353 58.100 -0.683 0.000 1.265 159 Y CB -1.228 36.900 38.460 -0.552 0.000 1.103 159 Y HN 0.211 nan 8.280 nan 0.000 0.522 160 S N 0.406 115.954 115.700 -0.254 0.000 2.632 160 S HA 0.266 4.738 4.470 0.003 0.000 0.271 160 S C -0.126 174.399 174.600 -0.125 0.000 1.260 160 S CA -0.518 57.614 58.200 -0.114 0.000 1.010 160 S CB 0.334 63.471 63.200 -0.105 0.000 0.965 160 S HN 0.531 nan 8.310 nan 0.000 0.534 161 N N 0.065 118.718 118.700 -0.077 0.000 2.726 161 N HA -0.101 4.641 4.740 0.003 0.000 0.253 161 N C -2.838 172.651 175.510 -0.035 0.000 1.059 161 N CA 0.467 53.491 53.050 -0.045 0.000 0.701 161 N CB -1.412 37.059 38.487 -0.027 0.000 0.899 161 N HN 0.578 nan 8.380 nan 0.000 0.548 162 P HA 0.216 nan 4.420 nan 0.000 0.279 162 P C -0.396 176.936 177.300 0.054 0.000 1.239 162 P CA -0.126 62.971 63.100 -0.006 0.000 0.789 162 P CB 1.364 33.027 31.700 -0.061 0.000 0.933 163 S N 0.874 116.635 115.700 0.102 0.000 2.554 163 S HA 0.479 4.950 4.470 0.003 0.000 0.278 163 S C -0.181 174.531 174.600 0.186 0.000 1.242 163 S CA -0.468 57.826 58.200 0.158 0.000 1.051 163 S CB 0.548 63.895 63.200 0.245 0.000 0.986 163 S HN 0.258 nan 8.310 nan 0.000 0.502 164 V N 3.716 123.753 119.914 0.205 0.000 2.686 164 V HA 0.512 4.634 4.120 0.003 0.000 0.306 164 V C -0.732 175.468 176.094 0.177 0.000 1.065 164 V CA -0.756 61.647 62.300 0.170 0.000 0.894 164 V CB 1.895 33.765 31.823 0.079 0.000 1.004 164 V HN 0.831 nan 8.190 nan 0.000 0.424 165 Q N 2.244 122.173 119.800 0.215 0.000 2.359 165 Q HA 0.795 5.137 4.340 0.003 0.000 0.274 165 Q C -1.203 174.840 176.000 0.072 0.000 1.074 165 Q CA -0.774 55.100 55.803 0.119 0.000 0.810 165 Q CB 3.269 32.033 28.738 0.043 0.000 1.342 165 Q HN 0.781 nan 8.270 nan 0.000 0.427 166 V N -1.830 118.031 119.914 -0.090 0.000 3.046 166 V HA 1.065 5.186 4.120 0.003 0.000 0.316 166 V C -0.199 175.526 176.094 -0.614 0.000 1.104 166 V CA -0.193 61.851 62.300 -0.426 0.000 1.006 166 V CB 1.724 33.412 31.823 -0.224 0.000 1.058 166 V HN 0.901 nan 8.190 nan 0.000 0.440 167 G N 1.090 109.228 108.800 -1.103 0.000 2.494 167 G HA2 0.576 4.538 3.960 0.003 0.000 0.308 167 G HA3 0.576 4.538 3.960 0.003 0.000 0.308 167 G C -1.785 173.076 174.900 -0.065 0.000 1.263 167 G CA -0.111 44.775 45.100 -0.357 0.000 0.840 167 G HN 1.122 nan 8.290 nan 0.000 0.479 168 E N -1.208 119.142 120.200 0.249 0.000 2.292 168 E HA 0.586 4.938 4.350 0.003 0.000 0.272 168 E C -1.893 174.912 176.600 0.341 0.000 0.881 168 E CA -0.839 55.721 56.400 0.267 0.000 0.754 168 E CB 2.797 32.588 29.700 0.151 0.000 1.201 168 E HN 0.741 nan 8.360 nan 0.000 0.425 169 V N 3.167 123.312 119.914 0.385 0.000 2.686 169 V HA 0.651 4.773 4.120 0.003 0.000 0.306 169 V C -1.357 175.005 176.094 0.447 0.000 1.065 169 V CA -0.182 62.335 62.300 0.361 0.000 0.894 169 V CB 2.123 34.138 31.823 0.321 0.000 1.004 169 V HN 0.773 nan 8.190 nan 0.000 0.424 170 S N 5.670 121.524 115.700 0.256 0.000 2.677 170 S HA 0.599 5.071 4.470 0.003 0.000 0.304 170 S C 0.966 175.372 174.600 -0.325 0.000 1.108 170 S CA -0.703 57.533 58.200 0.059 0.000 0.944 170 S CB 1.896 65.082 63.200 -0.023 0.000 1.127 170 S HN 0.685 nan 8.310 nan 0.000 0.511 171 I N 1.033 121.166 120.570 -0.728 0.000 2.142 171 I HA 0.002 4.173 4.170 0.003 0.000 0.240 171 I C 2.043 177.966 176.117 -0.324 0.000 1.078 171 I CA 1.416 62.291 61.300 -0.709 0.000 1.343 171 I CB -0.787 36.823 38.000 -0.650 0.000 1.046 171 I HN 1.013 nan 8.210 nan 0.000 0.405 172 G N 1.369 110.028 108.800 -0.235 0.000 2.162 172 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 172 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 172 G C -0.113 174.695 174.900 -0.154 0.000 0.976 172 G CA 0.609 45.621 45.100 -0.147 0.000 0.655 172 G HN 0.625 nan 8.290 nan 0.000 0.533 173 D N -3.352 116.922 120.400 -0.210 0.000 2.865 173 D HA 0.356 4.998 4.640 0.003 0.000 0.343 173 D C 0.613 176.740 176.300 -0.287 0.000 1.372 173 D CA -0.876 52.992 54.000 -0.220 0.000 0.862 173 D CB -0.254 40.455 40.800 -0.152 0.000 1.425 173 D HN -0.102 nan 8.370 nan 0.000 0.501 174 R N -0.015 120.328 120.500 -0.262 0.000 2.391 174 R HA 0.294 4.635 4.340 0.003 0.000 0.249 174 R C 1.102 177.305 176.300 -0.162 0.000 0.957 174 R CA -0.060 55.877 56.100 -0.273 0.000 1.093 174 R CB -0.576 29.570 30.300 -0.257 0.000 1.156 174 R HN 0.408 nan 8.270 nan 0.000 0.526 175 S N 1.148 116.765 115.700 -0.138 0.000 2.413 175 S HA -0.114 4.358 4.470 0.003 0.000 0.237 175 S C 1.564 176.134 174.600 -0.050 0.000 1.044 175 S CA 1.185 59.334 58.200 -0.085 0.000 1.024 175 S CB -0.021 63.128 63.200 -0.084 0.000 0.829 175 S HN 0.343 nan 8.310 nan 0.000 0.475 176 L N 0.399 121.589 121.223 -0.054 0.000 2.906 176 L HA 0.305 4.646 4.340 0.003 0.000 0.255 176 L C 0.976 177.850 176.870 0.006 0.000 1.166 176 L CA -0.095 54.746 54.840 0.002 0.000 0.977 176 L CB -0.022 42.061 42.059 0.041 0.000 1.313 176 L HN 0.092 nan 8.230 nan 0.000 0.549 177 N N 0.785 119.465 118.700 -0.032 0.000 2.362 177 N HA 0.012 4.754 4.740 0.003 0.000 0.211 177 N C -0.248 175.260 175.510 -0.003 0.000 1.170 177 N CA 0.047 53.089 53.050 -0.014 0.000 0.828 177 N CB 0.371 38.815 38.487 -0.071 0.000 1.034 177 N HN 0.326 nan 8.380 nan 0.000 0.475 178 S N -3.053 112.647 115.700 0.001 0.000 2.611 178 S HA 0.724 5.195 4.470 0.003 0.000 0.270 178 S C -0.088 174.519 174.600 0.012 0.000 1.131 178 S CA -0.395 57.805 58.200 0.000 0.000 0.826 178 S CB 1.129 64.323 63.200 -0.010 0.000 1.095 178 S HN 0.466 nan 8.310 nan 0.000 0.461 179 G N -0.034 108.774 108.800 0.012 0.000 2.610 179 G HA2 0.330 4.291 3.960 0.003 0.000 0.304 179 G HA3 0.330 4.291 3.960 0.003 0.000 0.304 179 G C -0.404 174.515 174.900 0.032 0.000 1.309 179 G CA -0.114 44.998 45.100 0.021 0.000 0.906 179 G HN 1.724 nan 8.290 nan 0.000 0.521 180 T N -0.643 113.936 114.554 0.042 0.000 2.900 180 T HA 0.829 5.181 4.350 0.003 0.000 0.303 180 T C 0.596 175.339 174.700 0.071 0.000 1.142 180 T CA 1.777 63.907 62.100 0.051 0.000 1.007 180 T CB 1.053 69.945 68.868 0.040 0.000 1.156 180 T HN 2.857 nan 8.240 nan 0.000 0.490 181 G N 1.798 110.655 108.800 0.094 0.000 2.741 181 G HA2 -0.123 3.839 3.960 0.003 0.000 0.222 181 G HA3 -0.123 3.839 3.960 0.003 0.000 0.222 181 G C 0.029 175.031 174.900 0.171 0.000 1.364 181 G CA -0.110 45.064 45.100 0.123 0.000 0.866 181 G HN 1.304 nan 8.290 nan 0.000 0.555 182 S N -0.050 115.755 115.700 0.176 0.000 2.546 182 S HA 0.472 4.943 4.470 0.003 0.000 0.290 182 S C 0.629 175.316 174.600 0.145 0.000 1.262 182 S CA 0.727 59.041 58.200 0.191 0.000 1.083 182 S CB -0.114 63.145 63.200 0.097 0.000 0.859 182 S HN 0.691 nan 8.310 nan 0.000 0.495 183 R N 2.389 122.993 120.500 0.174 0.000 2.575 183 R HA 0.533 4.874 4.340 0.003 0.000 0.293 183 R C -0.594 175.793 176.300 0.144 0.000 0.983 183 R CA -0.649 55.529 56.100 0.130 0.000 0.887 183 R CB 2.209 32.577 30.300 0.112 0.000 1.184 183 R HN 0.722 nan 8.270 nan 0.000 0.445 184 T N -0.015 114.605 114.554 0.110 0.000 2.907 184 T HA 0.704 5.056 4.350 0.003 0.000 0.292 184 T C -0.944 173.814 174.700 0.097 0.000 1.043 184 T CA -0.770 61.402 62.100 0.120 0.000 1.003 184 T CB 1.576 70.504 68.868 0.099 0.000 1.084 184 T HN 0.393 nan 8.240 nan 0.000 0.483 185 I N 2.589 123.235 120.570 0.126 0.000 2.499 185 I HA 0.612 4.783 4.170 0.003 0.000 0.288 185 I C -1.036 175.153 176.117 0.119 0.000 1.048 185 I CA -0.785 60.567 61.300 0.087 0.000 1.062 185 I CB 1.940 39.962 38.000 0.038 0.000 1.238 185 I HN 0.675 nan 8.210 nan 0.000 0.426 186 V N 7.750 127.667 119.914 0.004 0.000 2.546 186 V HA 0.541 4.663 4.120 0.003 0.000 0.284 186 V C 0.165 176.124 176.094 -0.225 0.000 1.050 186 V CA -0.557 61.675 62.300 -0.113 0.000 0.981 186 V CB 1.139 32.836 31.823 -0.211 0.000 0.990 186 V HN 0.558 nan 8.190 nan 0.000 0.474 187 R N 2.732 123.113 120.500 -0.198 0.000 2.439 187 R HA 0.401 4.743 4.340 0.003 0.000 0.310 187 R C -0.948 175.086 176.300 -0.444 0.000 0.955 187 R CA -0.705 55.243 56.100 -0.254 0.000 0.853 187 R CB 1.438 31.779 30.300 0.069 0.000 1.171 187 R HN 0.797 nan 8.270 nan 0.000 0.449 188 H N 0.711 119.674 119.070 -0.178 0.000 2.723 188 H HA 0.229 4.787 4.556 0.003 0.000 0.294 188 H C 0.025 175.130 175.328 -0.370 0.000 1.079 188 H CA -0.343 55.540 56.048 -0.275 0.000 1.411 188 H CB 1.035 30.689 29.762 -0.179 0.000 1.439 188 H HN 0.091 nan 8.280 nan 0.000 0.474 189 V N 4.315 123.890 119.914 -0.564 0.000 2.394 189 V HA 0.155 4.277 4.120 0.003 0.000 0.282 189 V C 0.234 176.007 176.094 -0.536 0.000 1.031 189 V CA -0.832 61.101 62.300 -0.611 0.000 0.881 189 V CB 1.295 32.481 31.823 -1.062 0.000 0.982 189 V HN 0.700 nan 8.190 nan 0.000 0.451 190 K N 4.428 124.643 120.400 -0.308 0.000 2.211 190 K HA 0.468 4.790 4.320 0.003 0.000 0.275 190 K C -0.884 175.636 176.600 -0.133 0.000 1.024 190 K CA -0.598 55.536 56.287 -0.254 0.000 0.887 190 K CB 0.611 33.047 32.500 -0.107 0.000 1.084 190 K HN 0.401 nan 8.250 nan 0.000 0.463 191 F N 5.288 125.275 119.950 0.062 0.000 2.529 191 F HA 0.146 4.674 4.527 0.002 0.000 0.365 191 F C -1.256 174.550 175.800 0.011 0.000 1.102 191 F CA -1.984 56.059 58.000 0.073 0.000 1.271 191 F CB 0.291 39.278 39.000 -0.022 0.000 1.120 191 F HN 0.572 nan 8.300 nan 0.000 0.579 192 P HA -0.108 nan 4.420 nan 0.000 0.224 192 P C -0.465 176.860 177.300 0.042 0.000 1.142 192 P CA 1.200 64.361 63.100 0.101 0.000 0.778 192 P CB 0.160 31.911 31.700 0.085 0.000 0.764 193 V N -1.751 118.167 119.914 0.006 0.000 3.048 193 V HA 0.167 4.289 4.120 0.003 0.000 0.303 193 V C -0.239 175.790 176.094 -0.108 0.000 1.214 193 V CA -1.230 61.035 62.300 -0.058 0.000 0.984 193 V CB 2.652 34.407 31.823 -0.113 0.000 1.054 193 V HN -0.187 nan 8.190 nan 0.000 0.430 194 E N 1.701 121.873 120.200 -0.048 0.000 2.373 194 E HA 0.342 4.694 4.350 0.003 0.000 0.267 194 E C -1.271 175.276 176.600 -0.087 0.000 1.032 194 E CA -0.274 56.127 56.400 0.001 0.000 0.889 194 E CB 0.588 30.321 29.700 0.055 0.000 0.984 194 E HN 0.415 nan 8.360 nan 0.000 0.425 195 F N 3.264 123.268 119.950 0.090 0.000 2.371 195 F HA 0.141 4.669 4.527 0.003 0.000 0.329 195 F C 1.176 176.999 175.800 0.038 0.000 1.107 195 F CA -0.410 57.602 58.000 0.019 0.000 1.137 195 F CB 0.721 39.700 39.000 -0.036 0.000 1.214 195 F HN 0.504 nan 8.300 nan 0.000 0.536 196 L N 0.516 121.896 121.223 0.260 0.000 2.072 196 L HA -0.064 4.277 4.340 0.003 0.000 0.205 196 L C 0.962 177.902 176.870 0.116 0.000 1.079 196 L CA 0.910 55.839 54.840 0.148 0.000 0.752 196 L CB -0.637 41.488 42.059 0.110 0.000 0.906 196 L HN 0.621 nan 8.230 nan 0.000 0.436 197 S N -1.699 114.056 115.700 0.092 0.000 2.759 197 S HA 0.518 4.989 4.470 0.003 0.000 0.310 197 S C -0.327 174.267 174.600 -0.011 0.000 1.123 197 S CA -0.917 57.298 58.200 0.026 0.000 0.959 197 S CB 1.855 65.045 63.200 -0.016 0.000 1.172 197 S HN -0.153 nan 8.310 nan 0.000 0.539 198 V N 3.736 123.624 119.914 -0.043 0.000 2.479 198 V HA 0.267 4.388 4.120 0.003 0.000 0.281 198 V C -1.601 174.363 176.094 -0.216 0.000 1.031 198 V CA -0.902 61.362 62.300 -0.060 0.000 1.038 198 V CB -0.227 31.572 31.823 -0.041 0.000 0.981 198 V HN 0.767 nan 8.190 nan 0.000 0.478 199 P HA 0.397 nan 4.420 nan 0.000 0.279 199 P C -0.474 176.622 177.300 -0.339 0.000 1.276 199 P CA -0.552 62.232 63.100 -0.528 0.000 0.801 199 P CB 1.664 32.826 31.700 -0.897 0.000 1.127 200 I N 0.092 120.446 120.570 -0.359 0.000 2.460 200 I HA 0.307 4.478 4.170 0.003 0.000 0.298 200 I C -1.008 174.981 176.117 -0.212 0.000 0.989 200 I CA -1.098 60.046 61.300 -0.261 0.000 1.173 200 I CB 1.528 39.363 38.000 -0.275 0.000 1.338 200 I HN -0.039 nan 8.210 nan 0.000 0.456 201 V N 6.412 126.203 119.914 -0.205 0.000 2.409 201 V HA 0.351 4.472 4.120 0.003 0.000 0.291 201 V C 0.032 176.038 176.094 -0.147 0.000 1.020 201 V CA -0.521 61.645 62.300 -0.224 0.000 0.848 201 V CB 1.241 32.747 31.823 -0.528 0.000 0.990 201 V HN 0.775 nan 8.190 nan 0.000 0.430 202 S N 6.172 121.838 115.700 -0.056 0.000 2.554 202 S HA 0.824 5.295 4.470 0.003 0.000 0.278 202 S C -0.494 174.139 174.600 0.054 0.000 1.242 202 S CA -0.549 57.649 58.200 -0.005 0.000 1.051 202 S CB 0.776 63.988 63.200 0.020 0.000 0.986 202 S HN 0.712 nan 8.310 nan 0.000 0.502 203 I N 0.671 121.288 120.570 0.078 0.000 2.828 203 I HA 0.953 5.124 4.170 0.003 0.000 0.302 203 I C -0.120 176.168 176.117 0.285 0.000 1.101 203 I CA -1.129 60.281 61.300 0.183 0.000 1.031 203 I CB 2.166 40.189 38.000 0.038 0.000 1.231 203 I HN 0.741 nan 8.210 nan 0.000 0.427 204 G N 2.828 111.874 108.800 0.409 0.000 2.740 204 G HA2 0.463 4.424 3.960 0.003 0.000 0.296 204 G HA3 0.463 4.424 3.960 0.003 0.000 0.296 204 G C -1.404 173.653 174.900 0.261 0.000 1.439 204 G CA -0.590 44.715 45.100 0.342 0.000 1.066 204 G HN 0.918 nan 8.290 nan 0.000 0.527 205 C N 2.790 122.133 119.300 0.072 0.000 2.637 205 C HA 0.597 5.058 4.460 0.003 0.000 0.418 205 C C 1.382 176.240 174.990 -0.221 0.000 1.319 205 C CA -0.281 58.461 59.018 -0.460 0.000 1.949 205 C CB 0.015 27.414 27.740 -0.567 0.000 2.639 205 C HN 0.845 nan 8.230 nan 0.000 0.594 206 K N 3.425 123.666 120.400 -0.265 0.000 2.520 206 K HA 0.301 4.622 4.320 0.003 0.000 0.206 206 K C -0.213 176.291 176.600 -0.159 0.000 1.122 206 K CA -0.251 55.954 56.287 -0.137 0.000 1.045 206 K CB 0.288 32.754 32.500 -0.057 0.000 0.932 206 K HN 0.615 nan 8.250 nan 0.000 0.571 207 K N 1.357 121.599 120.400 -0.264 0.000 2.571 207 K HA 0.260 4.581 4.320 0.003 0.000 0.252 207 K C -1.925 174.465 176.600 -0.350 0.000 0.956 207 K CA -0.600 55.549 56.287 -0.229 0.000 0.822 207 K CB 2.495 34.903 32.500 -0.155 0.000 1.286 207 K HN -0.028 nan 8.250 nan 0.000 0.439 208 V N 2.885 122.628 119.914 -0.285 0.000 2.540 208 V HA 0.394 4.516 4.120 0.003 0.000 0.302 208 V C -1.049 174.946 176.094 -0.164 0.000 1.035 208 V CA -0.596 61.509 62.300 -0.326 0.000 0.873 208 V CB 1.748 33.371 31.823 -0.333 0.000 0.992 208 V HN 0.784 nan 8.190 nan 0.000 0.428 209 D N 3.446 123.769 120.400 -0.127 0.000 2.330 209 D HA 0.701 5.343 4.640 0.003 0.000 0.249 209 D C -0.638 175.677 176.300 0.026 0.000 1.306 209 D CA 0.148 54.122 54.000 -0.044 0.000 0.956 209 D CB 1.463 42.266 40.800 0.004 0.000 1.261 209 D HN 0.853 nan 8.370 nan 0.000 0.544 210 A N 2.664 125.501 122.820 0.029 0.000 2.606 210 A HA 0.607 4.928 4.320 0.003 0.000 0.293 210 A C -1.641 176.003 177.584 0.100 0.000 1.082 210 A CA -0.741 51.350 52.037 0.091 0.000 0.685 210 A CB 1.342 20.401 19.000 0.099 0.000 1.284 210 A HN 0.520 nan 8.150 nan 0.000 0.408 211 H N 0.418 119.511 119.070 0.038 0.000 2.457 211 H HA 0.601 5.158 4.556 0.003 0.000 0.335 211 H C 0.874 176.210 175.328 0.013 0.000 1.115 211 H CA 0.739 56.799 56.048 0.020 0.000 1.219 211 H CB 1.375 31.149 29.762 0.019 0.000 1.471 211 H HN 0.898 nan 8.280 nan 0.000 0.491 212 T N 0.955 115.402 114.554 -0.179 0.000 2.802 212 T HA 0.031 4.382 4.350 0.003 0.000 0.305 212 T C 0.216 174.952 174.700 0.059 0.000 1.053 212 T CA -0.782 61.278 62.100 -0.067 0.000 1.058 212 T CB 0.774 69.572 68.868 -0.116 0.000 0.988 212 T HN 0.612 nan 8.240 nan 0.000 0.539 213 D N 0.701 121.109 120.400 0.012 0.000 2.479 213 D HA 0.189 4.830 4.640 0.003 0.000 0.247 213 D C -0.432 175.873 176.300 0.008 0.000 1.119 213 D CA -0.598 53.419 54.000 0.028 0.000 0.922 213 D CB -1.327 39.464 40.800 -0.015 0.000 1.014 213 D HN 0.699 nan 8.370 nan 0.000 0.510 214 N N 2.735 121.452 118.700 0.028 0.000 2.727 214 N HA -0.188 4.553 4.740 0.003 0.000 0.251 214 N C 0.997 176.501 175.510 -0.011 0.000 1.040 214 N CA 0.897 53.954 53.050 0.012 0.000 0.712 214 N CB -1.009 37.485 38.487 0.012 0.000 0.912 214 N HN 0.688 nan 8.380 nan 0.000 0.545 215 G N -1.458 107.325 108.800 -0.028 0.000 2.225 215 G HA2 -0.395 3.567 3.960 0.003 0.000 0.254 215 G HA3 -0.395 3.567 3.960 0.003 0.000 0.254 215 G C 0.017 174.887 174.900 -0.049 0.000 0.988 215 G CA 0.480 45.554 45.100 -0.042 0.000 0.625 215 G HN 0.584 nan 8.290 nan 0.000 0.527 216 Q N 0.422 120.190 119.800 -0.054 0.000 2.314 216 Q HA 0.700 5.042 4.340 0.003 0.000 0.257 216 Q C 0.287 176.222 176.000 -0.107 0.000 0.975 216 Q CA -0.397 55.357 55.803 -0.082 0.000 0.933 216 Q CB 0.720 29.401 28.738 -0.095 0.000 1.195 216 Q HN 0.393 nan 8.270 nan 0.000 0.426 217 M N 4.270 123.808 119.600 -0.103 0.000 2.146 217 M HA 0.352 4.834 4.480 0.003 0.000 0.357 217 M C -1.269 174.906 176.300 -0.208 0.000 1.261 217 M CA 0.457 55.705 55.300 -0.086 0.000 1.106 217 M CB 0.566 33.157 32.600 -0.015 0.000 1.612 217 M HN 0.548 nan 8.290 nan 0.000 0.470 218 R N 6.510 126.875 120.500 -0.224 0.000 2.483 218 R HA 0.610 4.952 4.340 0.003 0.000 0.303 218 R C -1.670 174.588 176.300 -0.070 0.000 0.987 218 R CA -0.547 55.272 56.100 -0.470 0.000 0.881 218 R CB 1.382 31.003 30.300 -1.132 0.000 1.177 218 R HN 0.915 nan 8.270 nan 0.000 0.451 219 W N 1.722 123.008 121.300 -0.024 0.000 3.296 219 W HA 0.618 5.280 4.660 0.003 0.000 0.314 219 W C -1.645 175.034 176.519 0.267 0.000 1.238 219 W CA -0.754 56.681 57.345 0.149 0.000 1.193 219 W CB 1.476 31.022 29.460 0.144 0.000 1.383 219 W HN 0.519 nan 8.180 nan 0.000 0.545 220 E N 0.959 121.574 120.200 0.690 0.000 2.352 220 E HA 0.540 4.892 4.350 0.003 0.000 0.280 220 E C -0.961 175.917 176.600 0.463 0.000 0.930 220 E CA -0.602 56.118 56.400 0.533 0.000 0.765 220 E CB 2.559 32.451 29.700 0.320 0.000 1.219 220 E HN 0.755 nan 8.360 nan 0.000 0.434 221 G N 2.542 111.527 108.800 0.307 0.000 2.420 221 G HA2 0.606 4.568 3.960 0.003 0.000 0.331 221 G HA3 0.606 4.568 3.960 0.003 0.000 0.331 221 G C -1.180 173.561 174.900 -0.265 0.000 1.168 221 G CA -0.405 44.505 45.100 -0.317 0.000 0.936 221 G HN 0.323 nan 8.290 nan 0.000 0.479 222 K N 0.277 120.489 120.400 -0.314 0.000 2.501 222 K HA 0.475 4.797 4.320 0.003 0.000 0.252 222 K C -0.436 176.059 176.600 -0.175 0.000 0.934 222 K CA -0.630 55.546 56.287 -0.186 0.000 0.797 222 K CB 2.103 34.543 32.500 -0.100 0.000 1.270 222 K HN 0.656 nan 8.250 nan 0.000 0.431 223 S N 2.262 117.894 115.700 -0.113 0.000 2.457 223 S HA 0.453 4.925 4.470 0.003 0.000 0.289 223 S C -0.495 174.114 174.600 0.014 0.000 1.163 223 S CA -0.632 57.568 58.200 0.000 0.000 1.078 223 S CB 1.204 64.285 63.200 -0.198 0.000 0.987 223 S HN 0.551 nan 8.310 nan 0.000 0.482 224 E N 1.391 121.651 120.200 0.100 0.000 2.408 224 E HA 0.361 4.713 4.350 0.003 0.000 0.275 224 E C -0.934 175.712 176.600 0.077 0.000 0.935 224 E CA -1.192 55.235 56.400 0.045 0.000 0.775 224 E CB 1.169 30.874 29.700 0.008 0.000 1.277 224 E HN 0.717 nan 8.360 nan 0.000 0.455 225 N N 1.014 119.741 118.700 0.045 0.000 2.705 225 N HA -0.196 4.545 4.740 0.003 0.000 0.255 225 N C -0.640 174.921 175.510 0.085 0.000 1.008 225 N CA 0.865 53.945 53.050 0.049 0.000 0.742 225 N CB -1.553 36.958 38.487 0.040 0.000 0.906 225 N HN 0.435 nan 8.380 nan 0.000 0.541 226 I N 0.173 120.798 120.570 0.092 0.000 2.575 226 I HA 0.225 4.397 4.170 0.003 0.000 0.285 226 I C 1.343 177.534 176.117 0.123 0.000 1.085 226 I CA 0.046 61.431 61.300 0.142 0.000 1.403 226 I CB 1.075 39.126 38.000 0.085 0.000 1.409 226 I HN 0.293 nan 8.210 nan 0.000 0.557 227 T N -1.043 113.627 114.554 0.192 0.000 2.841 227 T HA 0.235 4.587 4.350 0.003 0.000 0.296 227 T C 0.978 175.874 174.700 0.326 0.000 1.166 227 T CA -0.127 62.080 62.100 0.178 0.000 1.007 227 T CB 1.310 70.251 68.868 0.122 0.000 1.253 227 T HN 0.699 nan 8.240 nan 0.000 0.511 228 T N -0.721 113.995 114.554 0.270 0.000 2.802 228 T HA -0.154 4.197 4.350 0.003 0.000 0.269 228 T C 1.487 176.479 174.700 0.487 0.000 1.062 228 T CA 1.079 63.398 62.100 0.365 0.000 1.133 228 T CB -0.446 68.556 68.868 0.224 0.000 0.852 228 T HN 0.560 nan 8.240 nan 0.000 0.485 229 K N 1.120 121.720 120.400 0.333 0.000 2.284 229 K HA 0.380 4.702 4.320 0.003 0.000 0.198 229 K C 1.329 177.931 176.600 0.004 0.000 1.048 229 K CA 0.837 57.252 56.287 0.213 0.000 0.987 229 K CB 0.593 33.138 32.500 0.075 0.000 0.800 229 K HN 0.611 nan 8.250 nan 0.000 0.486 230 G N 0.338 109.027 108.800 -0.184 0.000 2.356 230 G HA2 0.342 4.303 3.960 0.003 0.000 0.281 230 G HA3 0.342 4.303 3.960 0.003 0.000 0.281 230 G C -1.727 173.017 174.900 -0.260 0.000 1.246 230 G CA -0.675 43.854 45.100 -0.952 0.000 0.889 230 G HN 0.112 nan 8.290 nan 0.000 0.486 231 F N -1.249 118.411 119.950 -0.484 0.000 2.713 231 F HA 0.723 5.252 4.527 0.002 0.000 0.311 231 F C -1.808 173.878 175.800 -0.190 0.000 1.141 231 F CA -1.329 56.536 58.000 -0.226 0.000 0.939 231 F CB 1.459 40.370 39.000 -0.150 0.000 1.325 231 F HN 0.332 nan 8.300 nan 0.000 0.453 232 D N 3.069 123.380 120.400 -0.148 0.000 2.249 232 D HA 0.236 4.878 4.640 0.003 0.000 0.246 232 D C -0.837 175.345 176.300 -0.196 0.000 1.114 232 D CA -0.103 53.742 54.000 -0.260 0.000 0.854 232 D CB 2.345 43.084 40.800 -0.102 0.000 1.132 232 D HN 0.425 nan 8.370 nan 0.000 0.461 233 L N 3.313 124.300 121.223 -0.394 0.000 2.312 233 L HA 0.183 4.525 4.340 0.003 0.000 0.287 233 L C -0.235 176.430 176.870 -0.342 0.000 1.091 233 L CA -0.001 54.647 54.840 -0.321 0.000 0.846 233 L CB -0.214 41.595 42.059 -0.417 0.000 1.219 233 L HN 0.196 nan 8.230 nan 0.000 0.439 234 T N 6.302 120.701 114.554 -0.257 0.000 2.727 234 T HA 0.307 4.658 4.350 0.003 0.000 0.295 234 T C 0.049 174.651 174.700 -0.163 0.000 0.915 234 T CA -0.033 61.991 62.100 -0.127 0.000 1.066 234 T CB -0.371 68.462 68.868 -0.059 0.000 0.891 234 T HN 0.205 nan 8.240 nan 0.000 0.516 235 F N 3.317 123.280 119.950 0.022 0.000 2.412 235 F HA 0.507 5.035 4.527 0.003 0.000 0.348 235 F C 0.720 176.604 175.800 0.140 0.000 1.102 235 F CA -0.825 57.245 58.000 0.115 0.000 1.196 235 F CB 0.508 39.588 39.000 0.133 0.000 1.144 235 F HN 0.328 nan 8.300 nan 0.000 0.541 236 I N 1.845 122.638 120.570 0.372 0.000 2.647 236 I HA 0.492 4.663 4.170 0.003 0.000 0.295 236 I C -0.230 176.135 176.117 0.415 0.000 1.078 236 I CA -0.480 61.018 61.300 0.330 0.000 1.048 236 I CB 2.602 40.761 38.000 0.265 0.000 1.239 236 I HN 0.558 nan 8.210 nan 0.000 0.421 237 T N 3.750 118.538 114.554 0.390 0.000 2.816 237 T HA 0.676 5.027 4.350 0.003 0.000 0.299 237 T C -1.905 173.106 174.700 0.518 0.000 1.230 237 T CA -0.479 61.858 62.100 0.395 0.000 1.007 237 T CB 1.496 70.490 68.868 0.210 0.000 1.289 237 T HN 0.722 nan 8.240 nan 0.000 0.508 238 W N 0.465 121.816 121.300 0.085 0.000 3.179 238 W HA 0.732 5.394 4.660 0.003 0.000 0.372 238 W C 0.584 177.138 176.519 0.058 0.000 1.137 238 W CA -0.431 56.950 57.345 0.061 0.000 1.100 238 W CB -0.166 29.321 29.460 0.044 0.000 1.503 238 W HN 1.212 nan 8.180 nan 0.000 0.601 239 G N 1.421 110.342 108.800 0.202 0.000 2.582 239 G HA2 -0.374 3.587 3.960 0.003 0.000 0.288 239 G HA3 -0.374 3.587 3.960 0.003 0.000 0.288 239 G C 0.341 175.264 174.900 0.039 0.000 1.247 239 G CA 0.822 45.960 45.100 0.063 0.000 0.972 239 G HN 0.797 nan 8.290 nan 0.000 0.557 240 N N 1.773 120.476 118.700 0.004 0.000 2.280 240 N HA 0.045 4.787 4.740 0.003 0.000 0.192 240 N C 0.577 176.098 175.510 0.018 0.000 1.109 240 N CA 0.325 53.386 53.050 0.019 0.000 0.855 240 N CB -0.267 38.233 38.487 0.020 0.000 0.974 240 N HN 0.528 nan 8.380 nan 0.000 0.482 241 N N 0.971 119.668 118.700 -0.005 0.000 2.356 241 N HA 0.066 4.807 4.740 0.003 0.000 0.252 241 N C -0.142 175.402 175.510 0.057 0.000 1.241 241 N CA 0.355 53.418 53.050 0.022 0.000 0.861 241 N CB 0.553 39.024 38.487 -0.026 0.000 1.075 241 N HN 0.099 nan 8.380 nan 0.000 0.461 242 A N 2.307 125.180 122.820 0.088 0.000 2.322 242 A HA 0.384 4.706 4.320 0.003 0.000 0.327 242 A C -0.469 177.188 177.584 0.121 0.000 1.394 242 A CA -0.697 51.390 52.037 0.082 0.000 0.921 242 A CB 0.271 19.301 19.000 0.050 0.000 1.153 242 A HN 0.468 nan 8.150 nan 0.000 0.523 243 V N 3.769 123.744 119.914 0.101 0.000 2.408 243 V HA 0.037 4.159 4.120 0.003 0.000 0.267 243 V C 0.955 177.103 176.094 0.090 0.000 1.047 243 V CA 0.150 62.512 62.300 0.103 0.000 0.937 243 V CB 0.239 32.123 31.823 0.103 0.000 0.999 243 V HN 0.970 nan 8.190 nan 0.000 0.472 244 Y N 3.336 123.624 120.300 -0.021 0.000 2.206 244 Y HA 0.044 4.595 4.550 0.003 0.000 0.292 244 Y C 1.046 176.897 175.900 -0.081 0.000 1.123 244 Y CA 1.568 59.643 58.100 -0.042 0.000 1.142 244 Y CB 0.565 39.005 38.460 -0.032 0.000 1.006 244 Y HN 0.666 nan 8.280 nan 0.000 0.518 245 D N -1.212 119.246 120.400 0.096 0.000 2.623 245 D HA 0.463 5.104 4.640 0.003 0.000 0.241 245 D C -1.915 174.318 176.300 -0.113 0.000 1.241 245 D CA -0.395 53.577 54.000 -0.047 0.000 0.788 245 D CB 1.591 42.400 40.800 0.016 0.000 1.413 245 D HN 0.031 nan 8.370 nan 0.000 0.429 246 L N 0.996 122.121 121.223 -0.163 0.000 2.493 246 L HA 0.524 4.865 4.340 0.003 0.000 0.265 246 L C -0.716 176.119 176.870 -0.059 0.000 0.954 246 L CA -0.590 54.143 54.840 -0.179 0.000 0.844 246 L CB 2.571 44.614 42.059 -0.026 0.000 1.302 246 L HN 0.254 nan 8.230 nan 0.000 0.405 247 T N 1.750 116.205 114.554 -0.165 0.000 2.829 247 T HA 0.694 5.045 4.350 0.003 0.000 0.280 247 T C -0.865 173.705 174.700 -0.217 0.000 0.999 247 T CA -0.396 61.691 62.100 -0.021 0.000 0.983 247 T CB 1.197 70.049 68.868 -0.026 0.000 0.968 247 T HN 0.095 nan 8.240 nan 0.000 0.446 248 F N 1.085 121.150 119.950 0.192 0.000 2.522 248 F HA 0.456 4.985 4.527 0.003 0.000 0.324 248 F C 0.371 176.280 175.800 0.182 0.000 1.077 248 F CA -1.023 57.077 58.000 0.165 0.000 0.944 248 F CB 1.594 40.694 39.000 0.166 0.000 1.175 248 F HN 0.372 nan 8.300 nan 0.000 0.468 249 D N 1.331 121.923 120.400 0.320 0.000 2.177 249 D HA 0.213 4.855 4.640 0.003 0.000 0.247 249 D C -0.991 175.494 176.300 0.309 0.000 1.063 249 D CA 0.027 54.169 54.000 0.238 0.000 0.867 249 D CB 1.144 42.013 40.800 0.115 0.000 1.168 249 D HN 0.396 nan 8.370 nan 0.000 0.445 250 Y N -0.355 120.079 120.300 0.223 0.000 2.446 250 Y HA 0.687 5.238 4.550 0.002 0.000 0.338 250 Y C -1.159 174.818 175.900 0.128 0.000 1.055 250 Y CA -1.120 57.087 58.100 0.178 0.000 1.101 250 Y CB 1.037 39.658 38.460 0.268 0.000 1.221 250 Y HN 0.021 nan 8.280 nan 0.000 0.460 251 V N 3.634 123.639 119.914 0.153 0.000 2.443 251 V HA 0.767 4.888 4.120 0.003 0.000 0.293 251 V C -0.341 175.832 176.094 0.132 0.000 1.021 251 V CA -0.782 61.562 62.300 0.073 0.000 0.848 251 V CB 0.914 32.755 31.823 0.031 0.000 0.998 251 V HN 1.082 nan 8.190 nan 0.000 0.424 252 A N 5.059 127.993 122.820 0.189 0.000 2.271 252 A HA 0.867 5.189 4.320 0.003 0.000 0.317 252 A C -0.658 176.889 177.584 -0.061 0.000 1.245 252 A CA -0.494 51.584 52.037 0.070 0.000 0.857 252 A CB 1.164 20.269 19.000 0.175 0.000 1.175 252 A HN 0.751 nan 8.150 nan 0.000 0.512 253 V N 2.698 122.495 119.914 -0.196 0.000 2.487 253 V HA 0.519 4.640 4.120 0.003 0.000 0.298 253 V C -0.093 175.813 176.094 -0.314 0.000 1.028 253 V CA -0.594 61.622 62.300 -0.140 0.000 0.860 253 V CB 1.460 33.323 31.823 0.068 0.000 0.991 253 V HN 0.983 nan 8.190 nan 0.000 0.427 254 E N 3.306 123.328 120.200 -0.296 0.000 2.199 254 E HA 0.484 4.836 4.350 0.003 0.000 0.269 254 E C -0.799 175.946 176.600 0.242 0.000 0.899 254 E CA -0.580 55.664 56.400 -0.259 0.000 0.772 254 E CB 1.650 31.043 29.700 -0.512 0.000 1.155 254 E HN 0.413 nan 8.360 nan 0.000 0.408 255 F N 2.219 122.099 119.950 -0.117 0.000 2.399 255 F HA 0.403 4.931 4.527 0.002 0.000 0.282 255 F C 0.749 176.528 175.800 -0.035 0.000 1.027 255 F CA -0.076 57.894 58.000 -0.050 0.000 1.333 255 F CB -0.176 38.806 39.000 -0.030 0.000 1.132 255 F HN 0.438 nan 8.300 nan 0.000 0.590 256 N N 0.000 118.806 118.700 0.177 0.000 1.763 256 N HA 0.000 4.742 4.740 0.003 0.000 0.220 256 N CA 0.000 53.112 53.050 0.103 0.000 0.885 256 N CB 0.000 38.564 38.487 0.128 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667