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_E 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 VAVEFNN 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 0.000 176.274 176.300 -0.043 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 -0.410 115.248 115.700 -0.071 0.000 2.658 2 S HA 0.582 5.053 4.470 0.001 0.000 0.312 2 S C -1.678 172.835 174.600 -0.145 0.000 1.006 2 S CA -0.056 58.089 58.200 -0.092 0.000 0.855 2 S CB 1.149 64.309 63.200 -0.068 0.000 1.053 2 S HN 2.053 nan 8.310 nan 0.000 0.455 3 V N 5.652 125.432 119.914 -0.224 0.000 2.415 3 V HA 0.278 4.398 4.120 0.001 0.000 0.267 3 V C -1.874 174.085 176.094 -0.224 0.000 1.042 3 V CA -1.145 60.942 62.300 -0.355 0.000 1.000 3 V CB 0.161 31.564 31.823 -0.699 0.000 1.015 3 V HN 0.688 nan 8.190 nan 0.000 0.478 4 P HA 0.106 nan 4.420 nan 0.000 0.264 4 P C -0.011 177.237 177.300 -0.087 0.000 1.179 4 P CA 0.136 63.184 63.100 -0.088 0.000 0.763 4 P CB 0.401 32.073 31.700 -0.047 0.000 0.806 5 A N 2.948 125.730 122.820 -0.064 0.000 2.511 5 A HA 0.429 4.750 4.320 0.001 0.000 0.242 5 A C 1.510 179.070 177.584 -0.041 0.000 1.069 5 A CA 0.481 52.486 52.037 -0.054 0.000 0.763 5 A CB -1.039 17.936 19.000 -0.043 0.000 1.001 5 A HN 0.948 nan 8.150 nan 0.000 0.498 6 G N 2.101 110.881 108.800 -0.034 0.000 2.153 6 G HA2 -0.214 3.746 3.960 0.001 0.000 0.252 6 G HA3 -0.214 3.746 3.960 0.001 0.000 0.252 6 G C 0.488 175.383 174.900 -0.009 0.000 0.994 6 G CA 0.468 45.554 45.100 -0.023 0.000 0.698 6 G HN 1.103 nan 8.290 nan 0.000 0.521 7 S N -1.021 114.680 115.700 0.001 0.000 2.585 7 S HA 0.453 4.923 4.470 0.001 0.000 0.273 7 S C 0.832 175.490 174.600 0.095 0.000 1.339 7 S CA -0.266 57.967 58.200 0.054 0.000 1.028 7 S CB 1.779 65.026 63.200 0.079 0.000 0.906 7 S HN 0.612 nan 8.310 nan 0.000 0.528 8 V N 2.932 122.907 119.914 0.102 0.000 2.498 8 V HA 0.170 4.290 4.120 0.001 0.000 0.279 8 V C 0.239 176.412 176.094 0.132 0.000 1.048 8 V CA -0.370 61.979 62.300 0.081 0.000 0.967 8 V CB 1.311 33.143 31.823 0.015 0.000 0.988 8 V HN 0.883 nan 8.190 nan 0.000 0.473 9 S N 3.574 119.333 115.700 0.099 0.000 2.416 9 S HA 0.083 4.554 4.470 0.001 0.000 0.302 9 S C 1.054 175.589 174.600 -0.107 0.000 1.120 9 S CA -0.628 57.553 58.200 -0.030 0.000 1.067 9 S CB 0.361 63.590 63.200 0.048 0.000 1.057 9 S HN 0.889 nan 8.310 nan 0.000 0.518 10 C N 2.782 121.975 119.300 -0.178 0.000 2.446 10 C HA -0.031 4.430 4.460 0.001 0.000 0.277 10 C C 2.465 177.366 174.990 -0.148 0.000 1.275 10 C CA 0.296 59.235 59.018 -0.132 0.000 1.727 10 C CB -1.228 26.454 27.740 -0.096 0.000 2.010 10 C HN 0.828 nan 8.230 nan 0.000 0.486 11 L N 1.079 122.166 121.223 -0.227 0.000 2.109 11 L HA -0.049 4.292 4.340 0.001 0.000 0.207 11 L C 2.893 179.703 176.870 -0.099 0.000 1.086 11 L CA 1.424 56.154 54.840 -0.184 0.000 0.760 11 L CB -0.947 40.955 42.059 -0.262 0.000 0.910 11 L HN 0.297 nan 8.230 nan 0.000 0.437 12 A N 0.177 122.944 122.820 -0.088 0.000 1.972 12 A HA -0.163 4.158 4.320 0.001 0.000 0.219 12 A C 1.843 179.415 177.584 -0.021 0.000 1.169 12 A CA 1.408 53.427 52.037 -0.030 0.000 0.635 12 A CB -0.487 18.509 19.000 -0.008 0.000 0.810 12 A HN 0.469 nan 8.150 nan 0.000 0.446 13 N N -0.260 118.420 118.700 -0.033 0.000 2.383 13 N HA 0.228 4.968 4.740 0.001 0.000 0.192 13 N C 0.568 176.064 175.510 -0.023 0.000 1.141 13 N CA 0.700 53.737 53.050 -0.022 0.000 0.851 13 N CB 0.070 38.544 38.487 -0.022 0.000 0.976 13 N HN 0.547 nan 8.380 nan 0.000 0.465 14 A N 0.693 123.496 122.820 -0.029 0.000 2.687 14 A HA -0.184 4.137 4.320 0.001 0.000 0.299 14 A C 0.996 178.565 177.584 -0.024 0.000 1.497 14 A CA 0.514 52.537 52.037 -0.023 0.000 0.751 14 A CB -2.168 16.826 19.000 -0.009 0.000 1.048 14 A HN 0.386 nan 8.150 nan 0.000 0.464 15 L N -1.866 119.336 121.223 -0.036 0.000 2.513 15 L HA 0.292 4.632 4.340 0.001 0.000 0.222 15 L C 0.692 177.548 176.870 -0.023 0.000 1.096 15 L CA 0.385 55.206 54.840 -0.030 0.000 0.857 15 L CB 0.073 42.108 42.059 -0.040 0.000 1.026 15 L HN 0.555 nan 8.230 nan 0.000 0.469 16 L N 0.258 121.464 121.223 -0.029 0.000 2.346 16 L HA 0.379 4.720 4.340 0.001 0.000 0.276 16 L C -0.478 176.391 176.870 -0.002 0.000 1.006 16 L CA -0.602 54.231 54.840 -0.012 0.000 0.817 16 L CB 1.691 43.731 42.059 -0.031 0.000 1.272 16 L HN 0.047 nan 8.230 nan 0.000 0.421 17 N N 3.830 122.543 118.700 0.021 0.000 2.529 17 N HA 0.448 5.189 4.740 0.001 0.000 0.278 17 N C -0.887 174.651 175.510 0.047 0.000 1.146 17 N CA -0.227 52.841 53.050 0.030 0.000 0.980 17 N CB 1.846 40.356 38.487 0.038 0.000 1.124 17 N HN 0.376 nan 8.380 nan 0.000 0.458 18 L N 1.584 122.833 121.223 0.043 0.000 2.329 18 L HA 0.532 4.872 4.340 0.001 0.000 0.279 18 L C 0.343 177.230 176.870 0.029 0.000 1.014 18 L CA -0.683 54.192 54.840 0.059 0.000 0.814 18 L CB 1.899 43.998 42.059 0.066 0.000 1.257 18 L HN 0.353 nan 8.230 nan 0.000 0.424 19 R N 1.726 122.242 120.500 0.026 0.000 2.538 19 R HA 0.468 4.809 4.340 0.001 0.000 0.292 19 R C -0.751 175.509 176.300 -0.067 0.000 1.008 19 R CA -0.339 55.765 56.100 0.007 0.000 0.896 19 R CB 2.008 32.351 30.300 0.072 0.000 1.187 19 R HN 0.809 nan 8.270 nan 0.000 0.440 20 S N 1.744 117.334 115.700 -0.183 0.000 2.672 20 S HA 0.186 4.656 4.470 0.001 0.000 0.276 20 S C 1.111 175.483 174.600 -0.380 0.000 1.207 20 S CA -0.227 57.733 58.200 -0.399 0.000 1.002 20 S CB 1.798 64.740 63.200 -0.429 0.000 0.998 20 S HN 0.717 nan 8.310 nan 0.000 0.542 21 S N 1.009 116.234 115.700 -0.793 0.000 2.345 21 S HA 0.105 4.575 4.470 0.001 0.000 0.219 21 S C 1.025 175.448 174.600 -0.294 0.000 1.031 21 S CA 0.852 58.519 58.200 -0.889 0.000 0.984 21 S CB -1.182 61.214 63.200 -1.340 0.000 0.874 21 S HN 1.338 nan 8.310 nan 0.000 0.451 22 T N -1.280 113.223 114.554 -0.086 0.000 2.843 22 T HA 0.646 4.997 4.350 0.001 0.000 0.302 22 T C -2.355 172.477 174.700 0.220 0.000 1.232 22 T CA -0.989 61.129 62.100 0.030 0.000 1.009 22 T CB 2.119 70.971 68.868 -0.025 0.000 1.254 22 T HN -0.001 nan 8.240 nan 0.000 0.504 23 D N 0.419 120.906 120.400 0.145 0.000 2.505 23 D HA 0.321 4.961 4.640 0.001 0.000 0.249 23 D C 0.318 176.640 176.300 0.036 0.000 1.082 23 D CA -0.560 53.541 54.000 0.170 0.000 0.839 23 D CB 1.767 42.686 40.800 0.198 0.000 1.317 23 D HN 0.615 nan 8.370 nan 0.000 0.497 24 Y N 3.181 123.383 120.300 -0.165 0.000 2.102 24 Y HA -0.341 4.210 4.550 0.001 0.000 0.280 24 Y C 0.501 176.271 175.900 -0.218 0.000 1.178 24 Y CA 2.072 59.998 58.100 -0.290 0.000 1.146 24 Y CB 0.205 38.264 38.460 -0.667 0.000 0.968 24 Y HN 0.647 nan 8.280 nan 0.000 0.504 25 N N -4.278 114.418 118.700 -0.007 0.000 3.339 25 N HA 0.356 5.096 4.740 0.001 0.000 0.275 25 N C 0.177 175.798 175.510 0.184 0.000 1.514 25 N CA -0.196 52.883 53.050 0.049 0.000 0.879 25 N CB 0.153 38.659 38.487 0.032 0.000 1.557 25 N HN -0.031 nan 8.380 nan 0.000 0.524 26 A N -0.644 122.261 122.820 0.141 0.000 1.940 26 A HA -0.140 4.180 4.320 0.001 0.000 0.219 26 A C 1.108 178.783 177.584 0.152 0.000 1.176 26 A CA 1.839 53.953 52.037 0.128 0.000 0.631 26 A CB -0.943 18.106 19.000 0.083 0.000 0.814 26 A HN 0.693 nan 8.150 nan 0.000 0.446 27 D N -1.120 119.408 120.400 0.213 0.000 2.392 27 D HA -0.055 4.585 4.640 0.001 0.000 0.228 27 D C 0.172 176.542 176.300 0.117 0.000 1.003 27 D CA 0.839 54.933 54.000 0.157 0.000 0.917 27 D CB -0.134 40.772 40.800 0.177 0.000 0.890 27 D HN 0.648 nan 8.370 nan 0.000 0.532 28 H N -1.354 117.795 119.070 0.132 0.000 2.512 28 H HA 0.363 4.920 4.556 0.002 0.000 0.276 28 H C 1.084 176.490 175.328 0.130 0.000 1.126 28 H CA -0.287 55.818 56.048 0.095 0.000 1.060 28 H CB 0.452 30.256 29.762 0.070 0.000 1.646 28 H HN -0.075 nan 8.280 nan 0.000 0.571 29 G N 0.147 109.083 108.800 0.228 0.000 2.651 29 G HA2 0.205 4.165 3.960 0.001 0.000 0.260 29 G HA3 0.205 4.165 3.960 0.001 0.000 0.260 29 G C 1.404 176.439 174.900 0.225 0.000 1.216 29 G CA 0.034 45.287 45.100 0.254 0.000 0.913 29 G HN 0.288 nan 8.290 nan 0.000 0.535 30 V N -0.934 119.068 119.914 0.147 0.000 2.720 30 V HA -0.151 3.970 4.120 0.001 0.000 0.256 30 V C 2.424 178.519 176.094 0.003 0.000 1.082 30 V CA 2.223 64.543 62.300 0.033 0.000 1.101 30 V CB -0.875 30.900 31.823 -0.081 0.000 0.693 30 V HN 0.853 nan 8.190 nan 0.000 0.479 31 K N 0.810 121.194 120.400 -0.026 0.000 2.360 31 K HA -0.135 4.186 4.320 0.001 0.000 0.201 31 K C 0.945 177.386 176.600 -0.265 0.000 1.046 31 K CA 1.817 58.053 56.287 -0.086 0.000 0.940 31 K CB -0.483 31.986 32.500 -0.051 0.000 0.748 31 K HN 0.507 nan 8.250 nan 0.000 0.465 32 N N 0.913 119.406 118.700 -0.345 0.000 2.273 32 N HA 0.006 4.747 4.740 0.001 0.000 0.231 32 N C 0.233 175.393 175.510 -0.583 0.000 1.134 32 N CA 0.352 52.890 53.050 -0.853 0.000 0.856 32 N CB 1.301 39.450 38.487 -0.563 0.000 1.068 32 N HN 0.404 nan 8.380 nan 0.000 0.510 33 S N -1.089 114.486 115.700 -0.207 0.000 2.539 33 S HA 0.237 4.708 4.470 0.001 0.000 0.221 33 S C 0.655 175.385 174.600 0.217 0.000 0.987 33 S CA -0.513 57.740 58.200 0.089 0.000 0.929 33 S CB 0.296 63.632 63.200 0.226 0.000 0.832 33 S HN 0.247 nan 8.310 nan 0.000 0.492 34 I N 2.470 123.102 120.570 0.105 0.000 2.692 34 I HA 0.179 4.350 4.170 0.001 0.000 0.284 34 I C 0.155 176.402 176.117 0.217 0.000 1.159 34 I CA -0.804 60.585 61.300 0.148 0.000 1.423 34 I CB 0.585 38.646 38.000 0.101 0.000 1.380 34 I HN 0.233 nan 8.210 nan 0.000 0.580 35 L N 8.900 130.227 121.223 0.172 0.000 2.653 35 L HA -0.151 4.189 4.340 0.001 0.000 0.288 35 L C 0.900 177.872 176.870 0.170 0.000 1.243 35 L CA 0.942 55.886 54.840 0.173 0.000 0.906 35 L CB -0.416 41.723 42.059 0.134 0.000 1.154 35 L HN 0.889 nan 8.230 nan 0.000 0.498 36 N N 2.058 120.855 118.700 0.163 0.000 2.828 36 N HA -0.324 4.417 4.740 0.001 0.000 0.248 36 N C -0.031 175.562 175.510 0.138 0.000 1.044 36 N CA 1.211 54.336 53.050 0.125 0.000 0.851 36 N CB -1.710 36.828 38.487 0.086 0.000 1.136 36 N HN 0.528 nan 8.380 nan 0.000 0.572 37 F N 2.257 122.241 119.950 0.057 0.000 2.629 37 F HA 0.171 4.699 4.527 0.002 0.000 0.369 37 F C 0.972 176.789 175.800 0.028 0.000 1.125 37 F CA 0.500 58.526 58.000 0.042 0.000 1.330 37 F CB 0.477 39.510 39.000 0.055 0.000 1.071 37 F HN 0.166 nan 8.300 nan 0.000 0.595 38 S N 4.233 119.477 115.700 -0.760 0.000 2.550 38 S HA 0.717 5.188 4.470 0.001 0.000 0.270 38 S C -1.114 172.996 174.600 -0.817 0.000 1.145 38 S CA -0.799 57.039 58.200 -0.603 0.000 0.852 38 S CB 2.055 65.105 63.200 -0.250 0.000 1.119 38 S HN 0.834 nan 8.310 nan 0.000 0.465 39 N N 0.581 118.986 118.700 -0.492 0.000 3.470 39 N HA 0.514 5.254 4.740 0.001 0.000 0.361 39 N C -0.611 174.793 175.510 -0.176 0.000 1.536 39 N CA -0.794 52.052 53.050 -0.339 0.000 0.642 39 N CB -0.007 38.330 38.487 -0.250 0.000 2.002 39 N HN 0.631 nan 8.380 nan 0.000 0.620 40 S N -0.278 115.351 115.700 -0.119 0.000 2.544 40 S HA 0.041 4.511 4.470 0.001 0.000 0.290 40 S C 0.453 175.023 174.600 -0.051 0.000 1.276 40 S CA -0.315 57.842 58.200 -0.072 0.000 1.075 40 S CB -0.163 63.007 63.200 -0.050 0.000 0.849 40 S HN 0.378 nan 8.310 nan 0.000 0.494 41 K N 2.981 123.357 120.400 -0.039 0.000 2.522 41 K HA 0.057 4.378 4.320 0.001 0.000 0.194 41 K C 0.140 176.739 176.600 -0.001 0.000 1.026 41 K CA 0.065 56.340 56.287 -0.019 0.000 1.119 41 K CB -0.316 32.171 32.500 -0.021 0.000 0.856 41 K HN 0.624 nan 8.250 nan 0.000 0.513 42 D N 0.981 121.381 120.400 0.000 0.000 2.374 42 D HA 0.113 4.753 4.640 0.001 0.000 0.240 42 D C 0.513 176.833 176.300 0.033 0.000 1.229 42 D CA -0.074 53.933 54.000 0.012 0.000 0.895 42 D CB 1.076 41.881 40.800 0.007 0.000 1.046 42 D HN 0.068 nan 8.370 nan 0.000 0.498 43 A N 3.064 125.906 122.820 0.038 0.000 2.239 43 A HA -0.093 4.228 4.320 0.001 0.000 0.209 43 A C 1.798 179.418 177.584 0.059 0.000 1.171 43 A CA 0.850 52.921 52.037 0.056 0.000 0.768 43 A CB -0.234 18.792 19.000 0.043 0.000 0.790 43 A HN 0.525 nan 8.150 nan 0.000 0.478 44 S N -1.333 114.396 115.700 0.048 0.000 2.605 44 S HA 0.289 4.759 4.470 0.001 0.000 0.217 44 S C 0.583 175.218 174.600 0.058 0.000 0.958 44 S CA -0.384 57.843 58.200 0.045 0.000 0.919 44 S CB 0.009 63.226 63.200 0.030 0.000 0.780 44 S HN 0.465 nan 8.310 nan 0.000 0.507 45 R N -0.017 120.530 120.500 0.079 0.000 2.535 45 R HA 0.363 4.704 4.340 0.001 0.000 0.274 45 R C -2.267 174.122 176.300 0.149 0.000 1.090 45 R CA -0.659 55.499 56.100 0.096 0.000 0.930 45 R CB 1.277 31.610 30.300 0.054 0.000 1.223 45 R HN 0.318 nan 8.270 nan 0.000 0.441 46 F N 5.049 125.007 119.950 0.015 0.000 2.404 46 F HA 0.225 4.752 4.527 0.000 0.000 0.358 46 F C 0.489 176.300 175.800 0.018 0.000 1.120 46 F CA -0.808 57.200 58.000 0.014 0.000 1.144 46 F CB 0.940 39.954 39.000 0.023 0.000 1.133 46 F HN 0.532 nan 8.300 nan 0.000 0.495 47 D N 3.431 123.517 120.400 -0.523 0.000 2.462 47 D HA 0.389 5.029 4.640 0.001 0.000 0.221 47 D C 0.582 176.532 176.300 -0.582 0.000 1.173 47 D CA 0.268 54.029 54.000 -0.398 0.000 0.831 47 D CB 0.044 40.734 40.800 -0.183 0.000 1.001 47 D HN 0.836 nan 8.370 nan 0.000 0.499 48 G N 0.477 108.462 108.800 -1.358 0.000 2.587 48 G HA2 0.062 4.023 3.960 0.001 0.000 0.686 48 G HA3 0.062 4.023 3.960 0.001 0.000 0.686 48 G C -0.227 174.243 174.900 -0.715 0.000 1.236 48 G CA -0.465 44.028 45.100 -1.013 0.000 0.820 48 G HN 0.629 nan 8.290 nan 0.000 0.645 49 S N -0.596 114.869 115.700 -0.391 0.000 2.585 49 S HA 0.487 4.957 4.470 0.001 0.000 0.273 49 S C 0.381 175.025 174.600 0.073 0.000 1.339 49 S CA 0.067 58.199 58.200 -0.113 0.000 1.028 49 S CB 1.649 64.701 63.200 -0.246 0.000 0.906 49 S HN 0.681 nan 8.310 nan 0.000 0.528 50 E N 1.571 121.873 120.200 0.170 0.000 2.232 50 E HA 0.355 4.706 4.350 0.001 0.000 0.296 50 E C -0.368 176.384 176.600 0.253 0.000 1.372 50 E CA -0.312 56.304 56.400 0.361 0.000 1.527 50 E CB -0.160 29.686 29.700 0.242 0.000 1.424 50 E HN 0.771 nan 8.360 nan 0.000 0.485 51 S N -0.385 115.396 115.700 0.135 0.000 2.718 51 S HA 0.085 4.555 4.470 0.001 0.000 0.271 51 S C -1.572 173.078 174.600 0.084 0.000 0.999 51 S CA -1.274 56.991 58.200 0.109 0.000 0.899 51 S CB -0.059 63.205 63.200 0.106 0.000 1.148 51 S HN 0.364 nan 8.310 nan 0.000 0.463 52 W N 2.334 123.609 121.300 -0.041 0.000 2.238 52 W HA 0.704 5.363 4.660 -0.002 0.000 0.321 52 W C -0.657 175.874 176.519 0.020 0.000 1.293 52 W CA 0.260 57.587 57.345 -0.030 0.000 1.204 52 W CB 0.918 30.325 29.460 -0.088 0.000 1.167 52 W HN 0.751 nan 8.180 nan 0.000 0.553 53 S N 3.826 119.046 115.700 -0.801 0.000 2.557 53 S HA 0.359 4.830 4.470 0.001 0.000 0.291 53 S C -0.349 173.660 174.600 -0.985 0.000 1.116 53 S CA -0.863 56.811 58.200 -0.877 0.000 0.992 53 S CB 1.346 64.345 63.200 -0.335 0.000 1.028 53 S HN 0.559 nan 8.310 nan 0.000 0.484 54 S N 1.689 116.755 115.700 -1.056 0.000 2.593 54 S HA 0.347 4.818 4.470 0.001 0.000 0.269 54 S C 1.123 175.682 174.600 -0.068 0.000 1.334 54 S CA -0.256 57.631 58.200 -0.522 0.000 1.015 54 S CB 1.333 64.235 63.200 -0.496 0.000 0.912 54 S HN 0.547 nan 8.310 nan 0.000 0.541 55 S N 0.660 116.337 115.700 -0.038 0.000 2.355 55 S HA 0.151 4.621 4.470 0.001 0.000 0.216 55 S C 0.526 175.095 174.600 -0.053 0.000 1.037 55 S CA 0.142 58.340 58.200 -0.004 0.000 0.955 55 S CB -0.298 62.849 63.200 -0.089 0.000 0.877 55 S HN 0.610 nan 8.310 nan 0.000 0.488 56 V N 3.544 123.397 119.914 -0.101 0.000 2.530 56 V HA 0.320 4.441 4.120 0.001 0.000 0.282 56 V C -0.381 175.594 176.094 -0.198 0.000 1.048 56 V CA -0.156 62.074 62.300 -0.116 0.000 0.997 56 V CB 1.037 32.810 31.823 -0.084 0.000 0.987 56 V HN 0.351 nan 8.190 nan 0.000 0.477 57 L N 6.770 127.864 121.223 -0.214 0.000 2.257 57 L HA 0.659 5.000 4.340 0.001 0.000 0.290 57 L C -0.352 176.471 176.870 -0.079 0.000 1.044 57 L CA -0.181 54.489 54.840 -0.284 0.000 0.810 57 L CB 1.018 42.891 42.059 -0.309 0.000 1.193 57 L HN 0.877 nan 8.230 nan 0.000 0.425 58 D N 1.570 121.954 120.400 -0.026 0.000 2.804 58 D HA 0.032 4.672 4.640 0.001 0.000 0.309 58 D C -0.714 175.641 176.300 0.092 0.000 1.311 58 D CA -0.797 53.237 54.000 0.057 0.000 0.765 58 D CB 0.852 41.666 40.800 0.023 0.000 1.293 58 D HN 0.241 nan 8.370 nan 0.000 0.434 59 K N -0.383 120.079 120.400 0.103 0.000 2.520 59 K HA 0.253 4.573 4.320 0.001 0.000 0.205 59 K C 0.141 176.830 176.600 0.149 0.000 1.035 59 K CA -0.221 56.145 56.287 0.131 0.000 1.188 59 K CB -0.150 32.418 32.500 0.113 0.000 0.894 59 K HN 0.233 nan 8.250 nan 0.000 0.497 60 N N 1.103 119.878 118.700 0.125 0.000 2.238 60 N HA 0.024 4.764 4.740 0.001 0.000 0.235 60 N C -0.250 175.341 175.510 0.136 0.000 1.209 60 N CA -0.014 53.140 53.050 0.174 0.000 0.879 60 N CB 0.664 39.229 38.487 0.129 0.000 1.136 60 N HN 0.138 nan 8.380 nan 0.000 0.517 61 Q N 0.794 120.630 119.800 0.061 0.000 2.317 61 Q HA 0.477 4.817 4.340 0.001 0.000 0.229 61 Q C -0.067 175.886 176.000 -0.079 0.000 0.984 61 Q CA -0.166 55.597 55.803 -0.067 0.000 0.911 61 Q CB 0.937 29.717 28.738 0.070 0.000 1.217 61 Q HN 0.262 nan 8.270 nan 0.000 0.501 62 F N -2.272 117.538 119.950 -0.232 0.000 2.770 62 F HA 0.572 5.097 4.527 -0.003 0.000 0.313 62 F C -1.526 173.827 175.800 -0.746 0.000 1.154 62 F CA -1.261 56.389 58.000 -0.583 0.000 0.923 62 F CB 0.659 39.069 39.000 -0.982 0.000 1.301 62 F HN 0.298 nan 8.300 nan 0.000 0.449 63 I N 2.820 123.096 120.570 -0.490 0.000 2.389 63 I HA 0.542 4.713 4.170 0.001 0.000 0.288 63 I C -0.728 175.364 176.117 -0.042 0.000 0.999 63 I CA -1.385 59.666 61.300 -0.415 0.000 1.129 63 I CB 1.837 39.380 38.000 -0.761 0.000 1.288 63 I HN 0.496 nan 8.210 nan 0.000 0.444 64 V N 4.963 124.942 119.914 0.109 0.000 2.498 64 V HA 0.600 4.721 4.120 0.001 0.000 0.279 64 V C 0.567 176.785 176.094 0.207 0.000 1.048 64 V CA -0.443 61.955 62.300 0.163 0.000 0.967 64 V CB 1.063 32.975 31.823 0.148 0.000 0.988 64 V HN 0.840 nan 8.190 nan 0.000 0.473 65 A N 3.620 126.583 122.820 0.239 0.000 2.330 65 A HA 0.977 5.298 4.320 0.001 0.000 0.327 65 A C 0.207 177.867 177.584 0.126 0.000 1.155 65 A CA 0.048 52.170 52.037 0.142 0.000 0.803 65 A CB 1.528 20.538 19.000 0.016 0.000 1.208 65 A HN 1.314 nan 8.150 nan 0.000 0.477 66 G N -0.110 108.750 108.800 0.100 0.000 2.646 66 G HA2 0.760 4.721 3.960 0.001 0.000 0.291 66 G HA3 0.760 4.721 3.960 0.001 0.000 0.291 66 G C -0.806 174.130 174.900 0.059 0.000 1.445 66 G CA 0.213 45.370 45.100 0.094 0.000 0.814 66 G HN 1.961 nan 8.290 nan 0.000 0.495 67 S N -1.184 114.539 115.700 0.039 0.000 2.611 67 S HA 0.455 4.926 4.470 0.001 0.000 0.268 67 S C 0.580 175.179 174.600 -0.001 0.000 1.156 67 S CA 0.370 58.579 58.200 0.015 0.000 0.817 67 S CB 1.624 64.826 63.200 0.003 0.000 1.122 67 S HN 0.905 nan 8.310 nan 0.000 0.466 68 D N 1.396 121.794 120.400 -0.004 0.000 2.158 68 D HA -0.123 4.518 4.640 0.001 0.000 0.197 68 D C 1.154 177.440 176.300 -0.023 0.000 0.995 68 D CA 1.805 55.799 54.000 -0.010 0.000 0.846 68 D CB -0.734 40.063 40.800 -0.005 0.000 0.941 68 D HN 0.728 nan 8.370 nan 0.000 0.456 69 S N -0.074 115.608 115.700 -0.030 0.000 2.652 69 S HA 0.401 4.871 4.470 0.001 0.000 0.270 69 S C 0.067 174.622 174.600 -0.074 0.000 1.243 69 S CA -1.004 57.171 58.200 -0.042 0.000 0.999 69 S CB 1.980 65.157 63.200 -0.038 0.000 0.973 69 S HN 0.020 nan 8.310 nan 0.000 0.544 70 V N 2.232 122.097 119.914 -0.082 0.000 2.530 70 V HA 0.365 4.485 4.120 0.001 0.000 0.282 70 V C 0.161 176.130 176.094 -0.208 0.000 1.048 70 V CA -0.229 61.984 62.300 -0.143 0.000 0.997 70 V CB 0.494 32.245 31.823 -0.119 0.000 0.987 70 V HN 0.855 nan 8.190 nan 0.000 0.477 71 K N 2.824 123.009 120.400 -0.358 0.000 2.259 71 K HA 0.590 4.910 4.320 0.001 0.000 0.249 71 K C -1.153 175.062 176.600 -0.641 0.000 0.942 71 K CA -0.783 55.193 56.287 -0.517 0.000 0.816 71 K CB 1.510 33.478 32.500 -0.887 0.000 1.155 71 K HN 0.701 nan 8.250 nan 0.000 0.428 72 H N 1.607 120.441 119.070 -0.393 0.000 2.690 72 H HA 0.259 4.816 4.556 0.001 0.000 0.280 72 H C -1.013 174.170 175.328 -0.241 0.000 1.138 72 H CA -0.427 55.477 56.048 -0.240 0.000 1.241 72 H CB -0.034 29.663 29.762 -0.109 0.000 1.394 72 H HN 0.284 nan 8.280 nan 0.000 0.489 73 F N 2.048 121.999 119.950 0.002 0.000 2.412 73 F HA 0.090 4.618 4.527 0.001 0.000 0.348 73 F C 1.414 177.360 175.800 0.244 0.000 1.102 73 F CA -0.373 57.675 58.000 0.079 0.000 1.196 73 F CB 0.955 39.940 39.000 -0.025 0.000 1.144 73 F HN 0.426 nan 8.300 nan 0.000 0.541 74 V N -0.224 119.982 119.914 0.487 0.000 3.635 74 V HA 0.751 4.871 4.120 0.001 0.000 0.266 74 V C 0.379 176.618 176.094 0.243 0.000 1.316 74 V CA 0.434 62.957 62.300 0.371 0.000 1.060 74 V CB -0.253 31.683 31.823 0.188 0.000 0.820 74 V HN 0.789 nan 8.190 nan 0.000 0.447 75 A N -0.018 122.976 122.820 0.291 0.000 2.608 75 A HA 0.819 5.140 4.320 0.001 0.000 0.292 75 A C -1.604 176.109 177.584 0.215 0.000 1.066 75 A CA -0.287 51.719 52.037 -0.051 0.000 0.676 75 A CB 1.881 20.890 19.000 0.014 0.000 1.277 75 A HN 0.577 nan 8.150 nan 0.000 0.413 76 I N 0.469 121.065 120.570 0.044 0.000 2.647 76 I HA 0.706 4.877 4.170 0.001 0.000 0.295 76 I C -0.966 175.282 176.117 0.219 0.000 1.078 76 I CA -0.355 61.065 61.300 0.200 0.000 1.048 76 I CB 2.251 40.417 38.000 0.278 0.000 1.239 76 I HN 0.555 nan 8.210 nan 0.000 0.421 77 S N 3.966 119.822 115.700 0.260 0.000 2.502 77 S HA 0.637 5.108 4.470 0.001 0.000 0.304 77 S C -0.546 174.207 174.600 0.256 0.000 1.097 77 S CA -0.560 57.797 58.200 0.261 0.000 1.045 77 S CB 1.770 65.168 63.200 0.331 0.000 1.019 77 S HN 0.724 nan 8.310 nan 0.000 0.481 78 T N 1.065 115.762 114.554 0.238 0.000 2.908 78 T HA 0.752 5.102 4.350 0.001 0.000 0.290 78 T C -0.761 174.055 174.700 0.193 0.000 1.034 78 T CA -0.787 61.450 62.100 0.228 0.000 1.010 78 T CB 1.607 70.592 68.868 0.196 0.000 1.068 78 T HN 0.522 nan 8.240 nan 0.000 0.481 79 Q N -0.369 119.543 119.800 0.187 0.000 2.544 79 Q HA 0.647 4.987 4.340 0.001 0.000 0.291 79 Q C 0.073 176.180 176.000 0.179 0.000 1.068 79 Q CA -1.179 54.715 55.803 0.152 0.000 0.785 79 Q CB 2.325 31.151 28.738 0.147 0.000 1.481 79 Q HN 1.025 nan 8.270 nan 0.000 0.430 80 G N 0.216 109.117 108.800 0.167 0.000 2.525 80 G HA2 0.334 4.295 3.960 0.001 0.000 0.287 80 G HA3 0.334 4.295 3.960 0.001 0.000 0.287 80 G C -0.802 174.231 174.900 0.221 0.000 1.350 80 G CA -0.374 44.889 45.100 0.273 0.000 1.039 80 G HN 0.536 nan 8.290 nan 0.000 0.513 81 R N -0.855 119.791 120.500 0.244 0.000 2.594 81 R HA 0.284 4.625 4.340 0.001 0.000 0.272 81 R C 1.519 177.918 176.300 0.164 0.000 1.074 81 R CA 0.446 56.654 56.100 0.179 0.000 1.105 81 R CB 0.580 30.960 30.300 0.134 0.000 1.008 81 R HN 0.482 nan 8.270 nan 0.000 0.472 82 G N 2.675 111.561 108.800 0.144 0.000 2.408 82 G HA2 -0.140 3.820 3.960 0.001 0.000 0.215 82 G HA3 -0.140 3.820 3.960 0.001 0.000 0.215 82 G C 0.011 174.967 174.900 0.094 0.000 1.156 82 G CA 0.552 45.720 45.100 0.113 0.000 0.793 82 G HN 0.826 nan 8.290 nan 0.000 0.535 86 Q N 0.487 120.397 119.800 0.184 0.000 2.347 86 Q HA 0.752 5.092 4.340 0.001 0.000 0.271 86 Q C -1.120 175.073 176.000 0.322 0.000 1.064 86 Q CA -1.091 54.716 55.803 0.007 0.000 0.800 86 Q CB 2.660 31.398 28.738 -0.001 0.000 1.304 86 Q HN 0.347 nan 8.270 nan 0.000 0.438 87 W N -0.742 120.615 121.300 0.094 0.000 3.298 87 W HA 0.562 5.222 4.660 0.002 0.000 0.302 87 W C -2.169 174.436 176.519 0.144 0.000 1.255 87 W CA -0.957 56.451 57.345 0.104 0.000 1.196 87 W CB 0.026 29.545 29.460 0.098 0.000 1.364 87 W HN 0.265 nan 8.180 nan 0.000 0.566 88 V N 2.505 122.661 119.914 0.402 0.000 2.498 88 V HA 0.277 4.398 4.120 0.001 0.000 0.279 88 V C 0.367 176.705 176.094 0.407 0.000 1.048 88 V CA 0.416 62.920 62.300 0.339 0.000 0.967 88 V CB 1.290 33.285 31.823 0.287 0.000 0.988 88 V HN 0.877 nan 8.190 nan 0.000 0.473 89 T N 2.399 117.150 114.554 0.328 0.000 3.023 89 T HA 0.145 4.495 4.350 0.001 0.000 0.249 89 T C 0.386 175.210 174.700 0.207 0.000 1.050 89 T CA 0.780 63.050 62.100 0.283 0.000 1.088 89 T CB 0.241 69.226 68.868 0.195 0.000 0.946 89 T HN 0.818 nan 8.240 nan 0.000 0.480 90 S N 0.823 116.650 115.700 0.210 0.000 2.552 90 S HA 0.684 5.154 4.470 0.001 0.000 0.272 90 S C -1.681 173.053 174.600 0.224 0.000 1.150 90 S CA -1.194 57.081 58.200 0.124 0.000 0.849 90 S CB 1.588 64.822 63.200 0.057 0.000 1.113 90 S HN 0.396 nan 8.310 nan 0.000 0.458 91 Y N -0.872 119.525 120.300 0.161 0.000 2.597 91 Y HA 0.784 5.334 4.550 0.000 0.000 0.340 91 Y C -0.940 175.074 175.900 0.190 0.000 1.097 91 Y CA -1.253 56.952 58.100 0.176 0.000 1.037 91 Y CB 0.927 39.489 38.460 0.171 0.000 1.305 91 Y HN 0.695 nan 8.280 nan 0.000 0.463 92 K N 2.071 122.690 120.400 0.365 0.000 2.132 92 K HA 0.727 5.047 4.320 0.001 0.000 0.241 92 K C -1.260 175.630 176.600 0.483 0.000 1.000 92 K CA -0.901 55.578 56.287 0.321 0.000 0.911 92 K CB 1.673 34.288 32.500 0.193 0.000 1.093 92 K HN 0.698 nan 8.250 nan 0.000 0.460 93 L N 0.993 122.473 121.223 0.429 0.000 2.354 93 L HA 0.572 4.912 4.340 0.001 0.000 0.264 93 L C -0.388 176.679 176.870 0.328 0.000 1.008 93 L CA -0.926 54.151 54.840 0.394 0.000 0.819 93 L CB 2.081 44.338 42.059 0.330 0.000 1.339 93 L HN 0.510 nan 8.230 nan 0.000 0.420 94 R N 1.163 121.856 120.500 0.322 0.000 2.774 94 R HA 0.725 5.065 4.340 0.001 0.000 0.272 94 R C -1.859 174.768 176.300 0.544 0.000 1.000 94 R CA -0.994 55.298 56.100 0.319 0.000 0.906 94 R CB 2.557 32.959 30.300 0.169 0.000 1.227 94 R HN 0.585 nan 8.270 nan 0.000 0.468 95 Y N -2.687 117.819 120.300 0.343 0.000 2.624 95 Y HA 0.681 5.232 4.550 0.002 0.000 0.334 95 Y C -1.240 174.414 175.900 -0.409 0.000 1.155 95 Y CA -0.977 57.097 58.100 -0.043 0.000 1.046 95 Y CB 2.069 40.482 38.460 -0.078 0.000 1.316 95 Y HN 0.542 nan 8.280 nan 0.000 0.457 96 T N 2.348 116.510 114.554 -0.654 0.000 2.912 96 T HA 0.440 4.791 4.350 0.001 0.000 0.299 96 T C -0.692 173.815 174.700 -0.321 0.000 1.052 96 T CA -0.503 61.159 62.100 -0.730 0.000 0.996 96 T CB 1.588 69.534 68.868 -1.537 0.000 1.070 96 T HN 0.887 nan 8.240 nan 0.000 0.465 97 L N 3.566 124.679 121.223 -0.184 0.000 2.286 97 L HA 0.383 4.724 4.340 0.001 0.000 0.203 97 L C 1.768 178.563 176.870 -0.125 0.000 1.068 97 L CA 1.576 56.351 54.840 -0.108 0.000 0.811 97 L CB -0.024 42.008 42.059 -0.046 0.000 0.989 97 L HN 0.815 nan 8.230 nan 0.000 0.467 98 D N -1.973 118.348 120.400 -0.133 0.000 2.339 98 D HA -0.030 4.611 4.640 0.001 0.000 0.217 98 D C 0.363 176.596 176.300 -0.112 0.000 1.050 98 D CA 0.281 54.222 54.000 -0.099 0.000 0.856 98 D CB -0.709 40.052 40.800 -0.066 0.000 0.922 98 D HN 0.511 nan 8.370 nan 0.000 0.518 99 N N -1.380 117.200 118.700 -0.200 0.000 2.741 99 N HA -0.177 4.563 4.740 0.001 0.000 0.251 99 N C 0.191 175.669 175.510 -0.054 0.000 1.112 99 N CA 0.666 53.611 53.050 -0.175 0.000 0.750 99 N CB -1.070 37.376 38.487 -0.068 0.000 1.119 99 N HN 0.209 nan 8.380 nan 0.000 0.561 100 V N -1.730 118.145 119.914 -0.065 0.000 3.103 100 V HA 0.140 4.260 4.120 0.001 0.000 0.229 100 V C 0.396 176.523 176.094 0.055 0.000 1.304 100 V CA 0.416 62.730 62.300 0.024 0.000 1.298 100 V CB 0.325 32.151 31.823 0.006 0.000 1.093 100 V HN 0.246 nan 8.190 nan 0.000 0.489 101 N N 0.003 118.690 118.700 -0.023 0.000 2.424 101 N HA 0.315 5.056 4.740 0.001 0.000 0.271 101 N C -1.763 173.706 175.510 -0.068 0.000 0.985 101 N CA -0.185 52.870 53.050 0.008 0.000 0.921 101 N CB 1.792 40.270 38.487 -0.015 0.000 1.149 101 N HN 0.282 nan 8.380 nan 0.000 0.492 102 W N 1.751 122.988 121.300 -0.105 0.000 2.469 102 W HA 0.422 5.084 4.660 0.004 0.000 0.320 102 W C 0.457 176.842 176.519 -0.224 0.000 1.086 102 W CA -0.630 56.620 57.345 -0.159 0.000 1.211 102 W CB 1.177 30.555 29.460 -0.137 0.000 1.298 102 W HN 0.156 nan 8.180 nan 0.000 0.525 103 V N 0.172 119.966 119.914 -0.199 0.000 2.881 103 V HA 0.557 4.678 4.120 0.001 0.000 0.316 103 V C -0.138 175.797 176.094 -0.264 0.000 1.070 103 V CA -1.272 60.863 62.300 -0.275 0.000 0.976 103 V CB 1.726 33.317 31.823 -0.387 0.000 1.038 103 V HN 0.432 nan 8.190 nan 0.000 0.446 104 E N 2.003 122.128 120.200 -0.125 0.000 2.289 104 E HA 0.185 4.536 4.350 0.001 0.000 0.278 104 E C -0.970 175.672 176.600 0.071 0.000 1.032 104 E CA -0.332 56.057 56.400 -0.018 0.000 0.854 104 E CB 1.300 30.992 29.700 -0.014 0.000 1.046 104 E HN 0.823 nan 8.360 nan 0.000 0.409 105 Y N 3.724 124.090 120.300 0.110 0.000 2.569 105 Y HA -0.070 4.480 4.550 0.000 0.000 0.332 105 Y C 0.604 176.600 175.900 0.159 0.000 1.120 105 Y CA -0.140 58.105 58.100 0.242 0.000 1.416 105 Y CB -0.144 38.473 38.460 0.262 0.000 1.210 105 Y HN 0.659 nan 8.280 nan 0.000 0.528 106 N N 4.636 123.142 118.700 -0.324 0.000 2.708 106 N HA -0.314 4.426 4.740 0.001 0.000 0.255 106 N C -0.503 174.904 175.510 -0.172 0.000 1.046 106 N CA 1.378 54.199 53.050 -0.381 0.000 0.715 106 N CB -1.718 36.319 38.487 -0.749 0.000 0.895 106 N HN 0.929 nan 8.380 nan 0.000 0.545 107 N N -0.845 117.807 118.700 -0.080 0.000 2.708 107 N HA -0.212 4.529 4.740 0.001 0.000 0.249 107 N C 0.752 176.243 175.510 -0.032 0.000 1.097 107 N CA 1.188 54.212 53.050 -0.044 0.000 0.710 107 N CB -1.292 37.171 38.487 -0.039 0.000 1.032 107 N HN 1.027 nan 8.380 nan 0.000 0.551 108 G N 0.056 108.846 108.800 -0.016 0.000 2.137 108 G HA2 -0.382 3.578 3.960 0.001 0.000 0.237 108 G HA3 -0.382 3.578 3.960 0.001 0.000 0.237 108 G C -0.172 174.743 174.900 0.025 0.000 1.002 108 G CA 0.309 45.419 45.100 0.016 0.000 0.702 108 G HN 0.775 nan 8.290 nan 0.000 0.515 109 E N -0.003 120.195 120.200 -0.004 0.000 2.708 109 E HA 0.125 4.476 4.350 0.001 0.000 0.260 109 E C 0.591 177.223 176.600 0.053 0.000 0.937 109 E CA 0.032 56.438 56.400 0.009 0.000 0.953 109 E CB 0.109 29.793 29.700 -0.028 0.000 0.915 109 E HN 0.441 nan 8.360 nan 0.000 0.487 110 I N 6.346 126.931 120.570 0.025 0.000 2.352 110 I HA 0.171 4.342 4.170 0.001 0.000 0.290 110 I C 0.118 176.212 176.117 -0.038 0.000 1.036 110 I CA -0.373 60.933 61.300 0.009 0.000 1.336 110 I CB 0.682 38.691 38.000 0.015 0.000 1.407 110 I HN 0.452 nan 8.210 nan 0.000 0.497 111 I N 6.655 127.133 120.570 -0.153 0.000 2.331 111 I HA 0.175 4.345 4.170 0.001 0.000 0.292 111 I C 0.047 176.010 176.117 -0.256 0.000 0.998 111 I CA -0.656 60.495 61.300 -0.247 0.000 1.267 111 I CB 0.733 38.442 38.000 -0.485 0.000 1.386 111 I HN 0.499 nan 8.210 nan 0.000 0.476 112 N N 5.577 124.218 118.700 -0.098 0.000 2.438 112 N HA 0.195 4.935 4.740 0.001 0.000 0.267 112 N C 0.174 175.693 175.510 0.016 0.000 1.222 112 N CA 0.034 53.071 53.050 -0.020 0.000 0.930 112 N CB 1.339 39.837 38.487 0.018 0.000 1.083 112 N HN 0.749 nan 8.380 nan 0.000 0.476 113 A N 3.776 126.655 122.820 0.099 0.000 3.637 113 A HA 0.366 4.687 4.320 0.001 0.000 0.192 113 A C 0.379 178.083 177.584 0.200 0.000 1.783 113 A CA -0.036 52.143 52.037 0.237 0.000 1.891 113 A CB -0.169 19.093 19.000 0.437 0.000 1.430 113 A HN 0.633 nan 8.150 nan 0.000 0.460 114 N N -1.076 117.771 118.700 0.245 0.000 2.478 114 N HA 0.541 5.281 4.740 0.001 0.000 0.275 114 N C -0.292 175.266 175.510 0.080 0.000 1.221 114 N CA -0.339 52.782 53.050 0.119 0.000 0.979 114 N CB 0.893 39.434 38.487 0.091 0.000 1.202 114 N HN 0.441 nan 8.380 nan 0.000 0.564 115 K N -0.411 119.798 120.400 -0.319 0.000 2.603 115 K HA 0.123 4.443 4.320 0.001 0.000 0.195 115 K C -1.460 174.600 176.600 -0.901 0.000 1.213 115 K CA -0.026 56.095 56.287 -0.277 0.000 1.084 115 K CB 0.345 32.800 32.500 -0.075 0.000 0.981 115 K HN 0.775 nan 8.250 nan 0.000 0.577 116 D N -2.136 117.188 120.400 -1.793 0.000 2.827 116 D HA 0.080 4.721 4.640 0.001 0.000 0.336 116 D C 0.353 175.961 176.300 -1.154 0.000 1.374 116 D CA -0.810 52.112 54.000 -1.795 0.000 0.794 116 D CB 0.462 40.837 40.800 -0.708 0.000 1.364 116 D HN -0.237 nan 8.370 nan 0.000 0.464 117 R N -0.672 119.503 120.500 -0.541 0.000 2.082 117 R HA 0.017 4.358 4.340 0.001 0.000 0.234 117 R C 0.938 177.199 176.300 -0.066 0.000 1.136 117 R CA 1.709 57.748 56.100 -0.102 0.000 0.935 117 R CB -0.338 29.973 30.300 0.018 0.000 0.842 117 R HN 0.454 nan 8.270 nan 0.000 0.430 118 N N -0.591 118.055 118.700 -0.089 0.000 2.273 118 N HA 0.062 4.803 4.740 0.001 0.000 0.192 118 N C -0.295 175.199 175.510 -0.027 0.000 1.132 118 N CA 0.108 53.142 53.050 -0.027 0.000 0.887 118 N CB 0.722 39.201 38.487 -0.015 0.000 1.048 118 N HN -0.052 nan 8.380 nan 0.000 0.490 119 S N 1.684 117.342 115.700 -0.071 0.000 2.537 119 S HA 0.186 4.656 4.470 0.001 0.000 0.286 119 S C 0.648 175.243 174.600 -0.007 0.000 1.299 119 S CA -0.123 58.050 58.200 -0.045 0.000 1.067 119 S CB 0.579 63.734 63.200 -0.074 0.000 0.864 119 S HN 0.112 nan 8.310 nan 0.000 0.494 120 I N 3.147 123.730 120.570 0.022 0.000 2.395 120 I HA 0.233 4.403 4.170 0.001 0.000 0.289 120 I C -0.328 175.824 176.117 0.060 0.000 1.023 120 I CA -0.381 60.955 61.300 0.060 0.000 1.350 120 I CB 0.928 38.971 38.000 0.071 0.000 1.409 120 I HN 0.242 nan 8.210 nan 0.000 0.507 121 V N 5.451 125.422 119.914 0.095 0.000 2.378 121 V HA 0.335 4.456 4.120 0.001 0.000 0.288 121 V C -0.025 176.142 176.094 0.122 0.000 1.016 121 V CA -0.448 61.912 62.300 0.099 0.000 0.840 121 V CB 1.624 33.519 31.823 0.120 0.000 0.994 121 V HN 0.750 nan 8.190 nan 0.000 0.431 122 T N 6.348 120.947 114.554 0.076 0.000 2.824 122 T HA 0.638 4.989 4.350 0.001 0.000 0.280 122 T C -0.413 174.294 174.700 0.012 0.000 0.995 122 T CA -0.358 61.775 62.100 0.054 0.000 1.009 122 T CB 1.252 70.124 68.868 0.006 0.000 0.955 122 T HN 0.278 nan 8.240 nan 0.000 0.452 123 I N 3.146 123.690 120.570 -0.042 0.000 2.433 123 I HA 0.393 4.564 4.170 0.001 0.000 0.292 123 I C -0.087 175.754 176.117 -0.459 0.000 1.001 123 I CA -0.906 60.301 61.300 -0.155 0.000 1.119 123 I CB 1.694 39.663 38.000 -0.051 0.000 1.289 123 I HN 0.594 nan 8.210 nan 0.000 0.438 124 N N 5.086 123.581 118.700 -0.342 0.000 2.430 124 N HA 0.520 5.261 4.740 0.001 0.000 0.292 124 N C -1.266 174.084 175.510 -0.266 0.000 1.051 124 N CA -0.299 52.547 53.050 -0.340 0.000 0.917 124 N CB 1.207 39.623 38.487 -0.119 0.000 1.164 124 N HN 0.229 nan 8.380 nan 0.000 0.484 125 F N 1.374 121.389 119.950 0.109 0.000 2.325 125 F HA 0.412 4.939 4.527 0.001 0.000 0.369 125 F C -0.065 175.808 175.800 0.122 0.000 1.095 125 F CA -0.905 57.177 58.000 0.137 0.000 1.082 125 F CB 0.491 39.539 39.000 0.079 0.000 1.289 125 F HN 0.256 nan 8.300 nan 0.000 0.462 126 N N 5.057 123.926 118.700 0.283 0.000 2.524 126 N HA 0.360 5.100 4.740 0.001 0.000 0.261 126 N C -2.326 173.289 175.510 0.176 0.000 0.998 126 N CA -0.933 52.228 53.050 0.184 0.000 0.915 126 N CB 2.036 40.595 38.487 0.121 0.000 1.187 126 N HN 0.352 nan 8.380 nan 0.000 0.507 127 P HA 0.482 nan 4.420 nan 0.000 0.279 127 P C -2.825 174.586 177.300 0.185 0.000 1.282 127 P CA -1.180 62.007 63.100 0.145 0.000 0.788 127 P CB -0.202 31.566 31.700 0.114 0.000 1.139 128 P HA 0.167 nan 4.420 nan 0.000 0.269 128 P C -0.181 177.154 177.300 0.059 0.000 1.215 128 P CA 0.185 63.397 63.100 0.185 0.000 0.780 128 P CB 0.225 32.047 31.700 0.205 0.000 0.898 129 I N 2.401 122.925 120.570 -0.077 0.000 2.452 129 I HA 0.097 4.267 4.170 0.001 0.000 0.287 129 I C 1.089 177.046 176.117 -0.267 0.000 1.079 129 I CA 0.018 61.083 61.300 -0.391 0.000 1.387 129 I CB 0.161 37.683 38.000 -0.796 0.000 1.404 129 I HN 0.176 nan 8.210 nan 0.000 0.522 130 K N 6.906 127.122 120.400 -0.308 0.000 2.292 130 K HA 0.718 5.039 4.320 0.001 0.000 0.270 130 K C -1.061 175.417 176.600 -0.203 0.000 1.062 130 K CA -0.278 55.817 56.287 -0.320 0.000 0.916 130 K CB 0.888 33.234 32.500 -0.256 0.000 1.166 130 K HN 0.765 nan 8.250 nan 0.000 0.458 131 A N 3.793 126.512 122.820 -0.168 0.000 2.594 131 A HA 0.426 4.746 4.320 0.001 0.000 0.291 131 A C -0.080 177.472 177.584 -0.054 0.000 1.105 131 A CA -0.795 51.222 52.037 -0.032 0.000 0.694 131 A CB 1.503 20.559 19.000 0.093 0.000 1.291 131 A HN 0.847 nan 8.150 nan 0.000 0.410 132 R N -0.149 120.312 120.500 -0.066 0.000 2.128 132 R HA 0.246 4.586 4.340 0.001 0.000 0.211 132 R C -0.144 176.161 176.300 0.008 0.000 1.067 132 R CA 1.146 57.215 56.100 -0.051 0.000 1.010 132 R CB 0.217 30.469 30.300 -0.079 0.000 0.922 132 R HN 0.635 nan 8.270 nan 0.000 0.457 133 S N -0.231 115.434 115.700 -0.059 0.000 2.569 133 S HA 0.530 5.000 4.470 0.001 0.000 0.280 133 S C -1.051 173.534 174.600 -0.025 0.000 1.111 133 S CA -0.688 57.508 58.200 -0.006 0.000 0.887 133 S CB 2.643 65.847 63.200 0.006 0.000 1.095 133 S HN 0.141 nan 8.310 nan 0.000 0.476 134 I N 0.831 121.474 120.570 0.122 0.000 2.994 134 I HA 0.823 4.994 4.170 0.001 0.000 0.306 134 I C -1.730 174.569 176.117 0.304 0.000 1.195 134 I CA -0.768 60.629 61.300 0.162 0.000 1.001 134 I CB 1.887 39.742 38.000 -0.242 0.000 1.244 134 I HN 0.818 nan 8.210 nan 0.000 0.437 135 A N 6.845 129.870 122.820 0.341 0.000 2.437 135 A HA 0.553 4.874 4.320 0.001 0.000 0.293 135 A C -1.456 176.265 177.584 0.229 0.000 1.038 135 A CA -0.404 51.772 52.037 0.233 0.000 0.708 135 A CB 1.239 20.294 19.000 0.092 0.000 1.251 135 A HN 0.720 nan 8.150 nan 0.000 0.409 136 I N 2.882 123.464 120.570 0.020 0.000 2.371 136 I HA 0.368 4.538 4.170 0.001 0.000 0.290 136 I C -0.630 175.461 176.117 -0.045 0.000 1.028 136 I CA -0.281 60.985 61.300 -0.058 0.000 1.345 136 I CB 0.379 38.103 38.000 -0.459 0.000 1.407 136 I HN 0.682 nan 8.210 nan 0.000 0.501 137 H N 7.804 126.946 119.070 0.120 0.000 2.736 137 H HA 0.327 4.883 4.556 -0.001 0.000 0.271 137 H C -2.425 173.041 175.328 0.231 0.000 1.184 137 H CA -1.706 54.446 56.048 0.172 0.000 1.378 137 H CB 0.979 30.828 29.762 0.144 0.000 1.428 137 H HN 0.404 nan 8.280 nan 0.000 0.500 138 P HA -0.036 nan 4.420 nan 0.000 0.266 138 P C 0.683 178.144 177.300 0.267 0.000 1.195 138 P CA 0.152 63.428 63.100 0.293 0.000 0.768 138 P CB 1.318 33.156 31.700 0.229 0.000 0.838 139 Q N 0.377 120.330 119.800 0.255 0.000 2.511 139 Q HA 0.113 4.453 4.340 0.001 0.000 0.236 139 Q C 0.731 176.829 176.000 0.164 0.000 0.893 139 Q CA 1.147 57.064 55.803 0.190 0.000 0.947 139 Q CB 0.156 28.982 28.738 0.147 0.000 1.110 139 Q HN 0.612 nan 8.270 nan 0.000 0.591 140 T N -1.185 113.467 114.554 0.164 0.000 2.901 140 T HA 0.674 5.024 4.350 0.001 0.000 0.293 140 T C -0.918 173.876 174.700 0.156 0.000 1.084 140 T CA -0.757 61.378 62.100 0.058 0.000 1.008 140 T CB 1.900 70.759 68.868 -0.016 0.000 1.170 140 T HN 0.162 nan 8.240 nan 0.000 0.509 141 Y N -1.009 119.278 120.300 -0.022 0.000 2.624 141 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 141 Y C -1.025 174.758 175.900 -0.195 0.000 1.155 141 Y CA -1.323 56.730 58.100 -0.078 0.000 1.046 141 Y CB 1.267 39.666 38.460 -0.100 0.000 1.316 141 Y HN 0.798 nan 8.280 nan 0.000 0.457 142 N N 2.728 121.284 118.700 -0.240 0.000 2.485 142 N HA 0.221 4.961 4.740 0.001 0.000 0.243 142 N C -0.399 174.893 175.510 -0.364 0.000 0.987 142 N CA 0.231 52.969 53.050 -0.521 0.000 0.940 142 N CB 0.290 38.017 38.487 -1.267 0.000 1.122 142 N HN 0.938 nan 8.380 nan 0.000 0.509 143 N N 1.463 120.097 118.700 -0.111 0.000 1.942 143 N HA -0.250 4.491 4.740 0.001 0.000 0.211 143 N C -0.680 174.892 175.510 0.103 0.000 1.207 143 N CA 1.570 54.598 53.050 -0.036 0.000 3.569 143 N CB -0.890 37.494 38.487 -0.170 0.000 0.738 143 N HN 0.872 nan 8.380 nan 0.000 0.356 144 H N -0.803 118.218 119.070 -0.082 0.000 3.094 144 H HA 0.493 5.050 4.556 0.001 0.000 0.335 144 H C -0.768 174.291 175.328 -0.449 0.000 1.254 144 H CA -0.557 55.288 56.048 -0.337 0.000 1.240 144 H CB 0.821 30.396 29.762 -0.312 0.000 1.936 144 H HN 0.023 nan 8.280 nan 0.000 0.536 145 I N 3.979 124.046 120.570 -0.838 0.000 2.573 145 I HA 0.101 4.271 4.170 0.001 0.000 0.295 145 I C -0.418 175.509 176.117 -0.317 0.000 1.141 145 I CA 0.806 61.786 61.300 -0.534 0.000 1.364 145 I CB -0.404 37.200 38.000 -0.661 0.000 1.447 145 I HN 0.347 nan 8.210 nan 0.000 0.571 146 S N 7.178 122.802 115.700 -0.126 0.000 2.575 146 S HA 0.789 5.259 4.470 0.001 0.000 0.278 146 S C -0.589 174.061 174.600 0.082 0.000 1.139 146 S CA -0.722 57.430 58.200 -0.080 0.000 0.954 146 S CB 2.256 65.438 63.200 -0.030 0.000 1.054 146 S HN 0.477 nan 8.310 nan 0.000 0.483 147 L N 0.398 121.700 121.223 0.132 0.000 2.491 147 L HA 0.847 5.187 4.340 0.001 0.000 0.254 147 L C -0.993 175.981 176.870 0.173 0.000 1.048 147 L CA -0.961 53.976 54.840 0.160 0.000 0.855 147 L CB 1.530 43.650 42.059 0.101 0.000 1.466 147 L HN 0.515 nan 8.230 nan 0.000 0.409 148 R N 0.532 121.148 120.500 0.193 0.000 2.807 148 R HA 0.826 5.167 4.340 0.001 0.000 0.276 148 R C -1.729 174.793 176.300 0.369 0.000 0.979 148 R CA -0.498 55.764 56.100 0.271 0.000 0.928 148 R CB 2.226 32.676 30.300 0.251 0.000 1.191 148 R HN 0.838 nan 8.270 nan 0.000 0.471 149 W N 0.201 121.522 121.300 0.036 0.000 2.959 149 W HA 0.670 5.331 4.660 0.001 0.000 0.358 149 W C -1.704 174.791 176.519 -0.040 0.000 1.228 149 W CA -1.034 56.310 57.345 -0.002 0.000 1.183 149 W CB 0.599 30.029 29.460 -0.051 0.000 1.467 149 W HN 0.512 nan 8.180 nan 0.000 0.578 150 E N 0.729 120.849 120.200 -0.134 0.000 2.343 150 E HA 0.670 5.021 4.350 0.001 0.000 0.278 150 E C -2.114 174.084 176.600 -0.670 0.000 0.910 150 E CA -0.615 55.475 56.400 -0.516 0.000 0.757 150 E CB 2.041 31.461 29.700 -0.466 0.000 1.218 150 E HN 0.525 nan 8.360 nan 0.000 0.435 151 L N 3.774 124.541 121.223 -0.760 0.000 2.317 151 L HA 0.543 4.883 4.340 0.001 0.000 0.281 151 L C -0.970 175.622 176.870 -0.463 0.000 1.024 151 L CA -0.898 53.651 54.840 -0.485 0.000 0.810 151 L CB 0.981 42.817 42.059 -0.372 0.000 1.240 151 L HN 0.565 nan 8.230 nan 0.000 0.427 152 Y N 1.869 122.266 120.300 0.162 0.000 2.328 152 Y HA 0.699 5.250 4.550 0.001 0.000 0.336 152 Y C 0.210 176.217 175.900 0.177 0.000 0.960 152 Y CA -0.715 57.459 58.100 0.123 0.000 1.134 152 Y CB 1.898 40.397 38.460 0.066 0.000 1.166 152 Y HN 0.547 nan 8.280 nan 0.000 0.464 153 A N 3.601 126.526 122.820 0.175 0.000 2.374 153 A HA 0.710 5.030 4.320 0.001 0.000 0.317 153 A C -0.803 176.796 177.584 0.024 0.000 1.094 153 A CA -0.923 51.120 52.037 0.011 0.000 0.765 153 A CB 0.962 19.839 19.000 -0.205 0.000 1.268 153 A HN 0.827 nan 8.150 nan 0.000 0.438 154 L N 2.776 124.005 121.223 0.010 0.000 2.543 154 L HA 0.126 4.467 4.340 0.001 0.000 0.285 154 L C -1.551 175.293 176.870 -0.044 0.000 1.236 154 L CA -0.872 53.957 54.840 -0.019 0.000 0.871 154 L CB 0.175 42.201 42.059 -0.055 0.000 1.121 154 L HN 0.543 nan 8.230 nan 0.000 0.501 155 P HA 0.045 nan 4.420 nan 0.000 0.272 155 P C -0.503 176.742 177.300 -0.092 0.000 1.223 155 P CA -0.385 62.677 63.100 -0.063 0.000 0.784 155 P CB 0.765 32.428 31.700 -0.062 0.000 0.923 156 V N 4.003 123.864 119.914 -0.087 0.000 2.529 156 V HA -0.022 4.098 4.120 0.001 0.000 0.292 156 V C 1.330 177.317 176.094 -0.177 0.000 1.028 156 V CA 0.127 62.363 62.300 -0.106 0.000 1.074 156 V CB -0.424 31.357 31.823 -0.070 0.000 0.958 156 V HN 0.473 nan 8.190 nan 0.000 0.481 157 K N 3.431 123.659 120.400 -0.286 0.000 2.469 157 K HA 0.027 4.348 4.320 0.001 0.000 0.274 157 K C 1.536 177.858 176.600 -0.463 0.000 0.983 157 K CA 0.551 56.517 56.287 -0.535 0.000 0.974 157 K CB 0.564 32.388 32.500 -1.127 0.000 0.913 157 K HN 0.889 nan 8.250 nan 0.000 0.493 158 S N 1.148 116.580 115.700 -0.446 0.000 2.500 158 S HA -0.176 4.294 4.470 0.001 0.000 0.239 158 S C 1.406 175.845 174.600 -0.268 0.000 0.989 158 S CA 0.947 58.971 58.200 -0.293 0.000 0.951 158 S CB -0.496 62.545 63.200 -0.266 0.000 0.759 158 S HN 0.681 nan 8.310 nan 0.000 0.523 159 Y N 2.031 122.239 120.300 -0.153 0.000 2.485 159 Y HA 0.546 5.097 4.550 0.001 0.000 0.260 159 Y C 0.354 176.344 175.900 0.150 0.000 1.173 159 Y CA -1.464 56.571 58.100 -0.108 0.000 1.252 159 Y CB -1.116 37.263 38.460 -0.135 0.000 1.123 159 Y HN 0.271 nan 8.280 nan 0.000 0.524 160 S N 0.101 115.957 115.700 0.259 0.000 2.646 160 S HA 0.292 4.762 4.470 0.001 0.000 0.276 160 S C -0.016 174.698 174.600 0.191 0.000 1.222 160 S CA -0.495 57.858 58.200 0.256 0.000 1.014 160 S CB 0.517 63.797 63.200 0.134 0.000 0.991 160 S HN 0.486 nan 8.310 nan 0.000 0.533 161 N N 0.223 119.007 118.700 0.140 0.000 2.705 161 N HA -0.117 4.624 4.740 0.001 0.000 0.255 161 N C -2.623 172.921 175.510 0.057 0.000 1.008 161 N CA 0.719 53.817 53.050 0.081 0.000 0.742 161 N CB -1.444 37.076 38.487 0.054 0.000 0.906 161 N HN 0.620 nan 8.380 nan 0.000 0.541 162 P HA 0.268 nan 4.420 nan 0.000 0.276 162 P C -0.424 176.806 177.300 -0.117 0.000 1.252 162 P CA -0.249 62.766 63.100 -0.141 0.000 0.802 162 P CB 1.158 32.635 31.700 -0.372 0.000 1.035 163 S N -0.181 115.433 115.700 -0.142 0.000 2.549 163 S HA 0.513 4.983 4.470 0.001 0.000 0.297 163 S C -0.280 174.291 174.600 -0.049 0.000 1.115 163 S CA -0.612 57.566 58.200 -0.037 0.000 1.059 163 S CB 1.152 64.397 63.200 0.074 0.000 1.046 163 S HN 0.232 nan 8.310 nan 0.000 0.506 164 V N 2.857 122.775 119.914 0.008 0.000 2.604 164 V HA 0.497 4.617 4.120 0.001 0.000 0.305 164 V C -0.592 175.548 176.094 0.076 0.000 1.043 164 V CA -0.641 61.668 62.300 0.016 0.000 0.888 164 V CB 1.863 33.671 31.823 -0.025 0.000 0.995 164 V HN 0.820 nan 8.190 nan 0.000 0.429 165 Q N 2.224 122.106 119.800 0.136 0.000 2.375 165 Q HA 0.766 5.107 4.340 0.001 0.000 0.271 165 Q C -1.175 174.906 176.000 0.136 0.000 1.074 165 Q CA -0.667 55.191 55.803 0.091 0.000 0.808 165 Q CB 3.070 31.807 28.738 -0.001 0.000 1.327 165 Q HN 0.718 nan 8.270 nan 0.000 0.441 166 V N -1.246 118.663 119.914 -0.007 0.000 2.960 166 V HA 1.047 5.167 4.120 0.001 0.000 0.315 166 V C -0.534 175.204 176.094 -0.594 0.000 1.087 166 V CA -0.079 62.052 62.300 -0.281 0.000 0.982 166 V CB 1.799 33.519 31.823 -0.172 0.000 1.039 166 V HN 0.875 nan 8.190 nan 0.000 0.437 167 G N 2.725 110.767 108.800 -1.265 0.000 2.570 167 G HA2 0.681 4.641 3.960 0.001 0.000 0.310 167 G HA3 0.681 4.641 3.960 0.001 0.000 0.310 167 G C -1.376 173.306 174.900 -0.363 0.000 1.266 167 G CA -0.108 44.580 45.100 -0.686 0.000 0.825 167 G HN 1.431 nan 8.290 nan 0.000 0.483 168 E N -2.064 118.144 120.200 0.013 0.000 2.383 168 E HA 0.709 5.060 4.350 0.001 0.000 0.275 168 E C -1.908 174.854 176.600 0.270 0.000 0.918 168 E CA -1.110 55.390 56.400 0.165 0.000 0.764 168 E CB 2.837 32.593 29.700 0.093 0.000 1.252 168 E HN 1.031 nan 8.360 nan 0.000 0.449 169 V N 1.027 121.141 119.914 0.333 0.000 2.851 169 V HA 0.625 4.745 4.120 0.001 0.000 0.307 169 V C -1.605 174.744 176.094 0.424 0.000 1.129 169 V CA -0.216 62.286 62.300 0.337 0.000 0.932 169 V CB 2.262 34.283 31.823 0.330 0.000 1.024 169 V HN 0.827 nan 8.190 nan 0.000 0.426 170 S N 4.936 120.780 115.700 0.240 0.000 2.568 170 S HA 0.600 5.071 4.470 0.001 0.000 0.293 170 S C 0.919 175.325 174.600 -0.322 0.000 1.089 170 S CA -0.636 57.583 58.200 0.031 0.000 0.945 170 S CB 1.884 65.073 63.200 -0.017 0.000 1.077 170 S HN 0.700 nan 8.310 nan 0.000 0.485 171 I N 1.680 121.798 120.570 -0.753 0.000 2.127 171 I HA -0.093 4.078 4.170 0.001 0.000 0.241 171 I C 2.099 178.030 176.117 -0.311 0.000 1.075 171 I CA 1.464 62.339 61.300 -0.707 0.000 1.334 171 I CB -0.630 36.998 38.000 -0.620 0.000 1.040 171 I HN 0.971 nan 8.210 nan 0.000 0.405 172 G N 1.029 109.701 108.800 -0.214 0.000 2.184 172 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 172 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 172 G C -0.019 174.813 174.900 -0.114 0.000 0.975 172 G CA 0.742 45.770 45.100 -0.121 0.000 0.642 172 G HN 0.610 nan 8.290 nan 0.000 0.536 173 D N -2.931 117.374 120.400 -0.158 0.000 2.825 173 D HA 0.519 5.160 4.640 0.001 0.000 0.327 173 D C 0.593 176.751 176.300 -0.237 0.000 1.277 173 D CA -0.967 52.933 54.000 -0.166 0.000 0.950 173 D CB -0.080 40.645 40.800 -0.125 0.000 1.438 173 D HN -0.091 nan 8.370 nan 0.000 0.526 174 R N -0.028 120.319 120.500 -0.256 0.000 2.586 174 R HA 0.325 4.666 4.340 0.001 0.000 0.306 174 R C 0.912 177.096 176.300 -0.194 0.000 1.079 174 R CA -0.176 55.728 56.100 -0.327 0.000 1.083 174 R CB -0.389 29.676 30.300 -0.391 0.000 1.306 174 R HN 0.371 nan 8.270 nan 0.000 0.567 175 S N 1.006 116.620 115.700 -0.144 0.000 2.402 175 S HA -0.063 4.407 4.470 0.001 0.000 0.233 175 S C 1.511 176.081 174.600 -0.049 0.000 1.030 175 S CA 1.074 59.224 58.200 -0.083 0.000 1.003 175 S CB 0.016 63.175 63.200 -0.068 0.000 0.813 175 S HN 0.339 nan 8.310 nan 0.000 0.477 176 L N 0.879 122.073 121.223 -0.050 0.000 2.965 176 L HA 0.341 4.681 4.340 0.001 0.000 0.254 176 L C 1.123 177.990 176.870 -0.005 0.000 1.220 176 L CA -0.140 54.703 54.840 0.006 0.000 1.023 176 L CB -0.232 41.863 42.059 0.060 0.000 1.355 176 L HN 0.095 nan 8.230 nan 0.000 0.545 177 N N 0.150 118.815 118.700 -0.059 0.000 2.398 177 N HA -0.019 4.722 4.740 0.001 0.000 0.188 177 N C 0.284 175.779 175.510 -0.025 0.000 1.122 177 N CA 0.157 53.174 53.050 -0.056 0.000 0.866 177 N CB 0.531 38.912 38.487 -0.177 0.000 0.970 177 N HN 0.399 nan 8.380 nan 0.000 0.462 178 S N -2.656 113.033 115.700 -0.018 0.000 2.705 178 S HA 0.848 5.319 4.470 0.001 0.000 0.280 178 S C 0.035 174.640 174.600 0.009 0.000 1.174 178 S CA -0.313 57.883 58.200 -0.007 0.000 0.823 178 S CB 1.483 64.673 63.200 -0.018 0.000 1.162 178 S HN 0.365 nan 8.310 nan 0.000 0.487 179 G N -0.085 108.722 108.800 0.012 0.000 2.756 179 G HA2 0.368 4.328 3.960 0.001 0.000 0.678 179 G HA3 0.368 4.328 3.960 0.001 0.000 0.678 179 G C -0.306 174.615 174.900 0.034 0.000 1.349 179 G CA 0.095 45.209 45.100 0.023 0.000 0.847 179 G HN 2.311 nan 8.290 nan 0.000 0.548 180 T N -2.308 112.272 114.554 0.043 0.000 2.864 180 T HA 0.988 5.338 4.350 0.001 0.000 0.299 180 T C 1.005 175.751 174.700 0.075 0.000 1.166 180 T CA 0.779 62.911 62.100 0.054 0.000 1.007 180 T CB 1.590 70.484 68.868 0.043 0.000 1.219 180 T HN 3.085 nan 8.240 nan 0.000 0.506 181 G N 0.803 109.663 108.800 0.100 0.000 2.741 181 G HA2 -0.011 3.950 3.960 0.001 0.000 0.222 181 G HA3 -0.011 3.950 3.960 0.001 0.000 0.222 181 G C -0.028 174.981 174.900 0.181 0.000 1.364 181 G CA -0.305 44.874 45.100 0.132 0.000 0.866 181 G HN 1.542 nan 8.290 nan 0.000 0.555 182 S N 0.131 115.940 115.700 0.183 0.000 2.509 182 S HA 0.471 4.941 4.470 0.001 0.000 0.287 182 S C 0.656 175.344 174.600 0.146 0.000 1.248 182 S CA 0.539 58.855 58.200 0.193 0.000 1.089 182 S CB -0.160 63.096 63.200 0.095 0.000 0.900 182 S HN 0.647 nan 8.310 nan 0.000 0.496 183 R N 2.349 122.956 120.500 0.177 0.000 2.575 183 R HA 0.551 4.891 4.340 0.001 0.000 0.293 183 R C -0.487 175.905 176.300 0.154 0.000 0.983 183 R CA -0.688 55.493 56.100 0.136 0.000 0.887 183 R CB 2.145 32.516 30.300 0.119 0.000 1.184 183 R HN 0.681 nan 8.270 nan 0.000 0.445 184 T N -0.653 113.971 114.554 0.118 0.000 2.901 184 T HA 0.750 5.100 4.350 0.001 0.000 0.293 184 T C -0.902 173.862 174.700 0.107 0.000 1.084 184 T CA -0.811 61.367 62.100 0.130 0.000 1.008 184 T CB 1.690 70.617 68.868 0.098 0.000 1.170 184 T HN 0.348 nan 8.240 nan 0.000 0.509 185 I N 1.401 122.055 120.570 0.139 0.000 2.644 185 I HA 0.588 4.758 4.170 0.001 0.000 0.291 185 I C -1.406 174.793 176.117 0.138 0.000 1.180 185 I CA -0.903 60.456 61.300 0.097 0.000 1.040 185 I CB 2.137 40.167 38.000 0.049 0.000 1.255 185 I HN 0.702 nan 8.210 nan 0.000 0.422 186 V N 7.521 127.447 119.914 0.021 0.000 2.439 186 V HA 0.616 4.737 4.120 0.001 0.000 0.282 186 V C 0.050 176.032 176.094 -0.187 0.000 1.039 186 V CA -0.695 61.562 62.300 -0.072 0.000 0.913 186 V CB 1.272 32.996 31.823 -0.165 0.000 0.983 186 V HN 0.526 nan 8.190 nan 0.000 0.460 187 R N 3.243 123.677 120.500 -0.111 0.000 2.387 187 R HA 0.414 4.754 4.340 0.001 0.000 0.314 187 R C -0.572 175.529 176.300 -0.332 0.000 0.958 187 R CA -0.627 55.362 56.100 -0.184 0.000 0.846 187 R CB 1.187 31.541 30.300 0.089 0.000 1.147 187 R HN 0.712 nan 8.270 nan 0.000 0.447 188 H N 2.189 121.190 119.070 -0.115 0.000 2.800 188 H HA 0.186 4.743 4.556 0.001 0.000 0.291 188 H C 0.149 175.307 175.328 -0.282 0.000 1.076 188 H CA -0.265 55.660 56.048 -0.206 0.000 1.452 188 H CB 0.972 30.651 29.762 -0.138 0.000 1.461 188 H HN 0.103 nan 8.280 nan 0.000 0.488 189 V N 4.187 123.842 119.914 -0.432 0.000 2.539 189 V HA 0.176 4.296 4.120 0.001 0.000 0.292 189 V C 0.451 176.276 176.094 -0.447 0.000 1.045 189 V CA -0.680 61.325 62.300 -0.491 0.000 0.945 189 V CB 1.844 33.111 31.823 -0.928 0.000 0.993 189 V HN 0.631 nan 8.190 nan 0.000 0.464 190 K N 3.612 123.850 120.400 -0.270 0.000 2.323 190 K HA 0.528 4.848 4.320 0.001 0.000 0.259 190 K C -1.056 175.466 176.600 -0.129 0.000 0.947 190 K CA -0.610 55.525 56.287 -0.255 0.000 0.819 190 K CB 0.897 33.331 32.500 -0.111 0.000 1.109 190 K HN 0.375 nan 8.250 nan 0.000 0.429 191 F N 4.821 124.818 119.950 0.078 0.000 2.518 191 F HA 0.158 4.686 4.527 0.001 0.000 0.359 191 F C -1.236 174.576 175.800 0.020 0.000 1.118 191 F CA -1.871 56.183 58.000 0.092 0.000 1.287 191 F CB 0.090 39.087 39.000 -0.004 0.000 1.132 191 F HN 0.599 nan 8.300 nan 0.000 0.587 192 P HA -0.169 nan 4.420 nan 0.000 0.218 192 P C -0.343 176.978 177.300 0.036 0.000 1.154 192 P CA 1.456 64.614 63.100 0.096 0.000 0.872 192 P CB 0.078 31.819 31.700 0.070 0.000 0.790 193 V N -1.393 118.510 119.914 -0.018 0.000 2.709 193 V HA 0.235 4.356 4.120 0.001 0.000 0.308 193 V C 0.096 176.116 176.094 -0.124 0.000 1.062 193 V CA -1.301 60.953 62.300 -0.077 0.000 0.901 193 V CB 2.117 33.860 31.823 -0.133 0.000 1.003 193 V HN -0.106 nan 8.190 nan 0.000 0.425 194 E N 1.711 121.888 120.200 -0.039 0.000 2.415 194 E HA 0.245 4.596 4.350 0.001 0.000 0.262 194 E C -1.180 175.388 176.600 -0.054 0.000 1.038 194 E CA -0.169 56.245 56.400 0.024 0.000 0.921 194 E CB 0.536 30.276 29.700 0.066 0.000 0.950 194 E HN 0.463 nan 8.360 nan 0.000 0.438 195 F N 2.479 122.499 119.950 0.116 0.000 2.370 195 F HA 0.123 4.650 4.527 0.001 0.000 0.319 195 F C 1.308 177.131 175.800 0.037 0.000 1.129 195 F CA -0.360 57.660 58.000 0.034 0.000 1.109 195 F CB 0.617 39.613 39.000 -0.007 0.000 1.262 195 F HN 0.466 nan 8.300 nan 0.000 0.534 196 L N 0.245 121.625 121.223 0.263 0.000 2.109 196 L HA -0.012 4.328 4.340 0.001 0.000 0.207 196 L C 0.499 177.444 176.870 0.124 0.000 1.086 196 L CA 0.795 55.723 54.840 0.147 0.000 0.760 196 L CB -0.547 41.574 42.059 0.103 0.000 0.910 196 L HN 0.604 nan 8.230 nan 0.000 0.437 197 S N -2.133 113.636 115.700 0.116 0.000 2.627 197 S HA 0.482 4.952 4.470 0.001 0.000 0.283 197 S C -0.481 174.128 174.600 0.015 0.000 1.127 197 S CA -0.972 57.265 58.200 0.061 0.000 0.863 197 S CB 1.971 65.188 63.200 0.028 0.000 1.121 197 S HN -0.179 nan 8.310 nan 0.000 0.479 198 V N 3.411 123.339 119.914 0.022 0.000 2.539 198 V HA 0.159 4.279 4.120 0.001 0.000 0.300 198 V C -1.471 174.544 176.094 -0.132 0.000 1.019 198 V CA -0.362 61.942 62.300 0.008 0.000 1.160 198 V CB -0.935 30.906 31.823 0.031 0.000 0.901 198 V HN 0.784 nan 8.190 nan 0.000 0.481 199 P HA 0.430 nan 4.420 nan 0.000 0.282 199 P C -0.616 176.555 177.300 -0.214 0.000 1.287 199 P CA -0.582 62.235 63.100 -0.471 0.000 0.792 199 P CB 1.318 32.463 31.700 -0.925 0.000 1.163 200 I N 0.302 120.750 120.570 -0.203 0.000 2.354 200 I HA 0.248 4.419 4.170 0.001 0.000 0.292 200 I C -0.134 175.884 176.117 -0.165 0.000 0.989 200 I CA -1.037 60.203 61.300 -0.101 0.000 1.188 200 I CB 1.774 39.799 38.000 0.042 0.000 1.342 200 I HN -0.029 nan 8.210 nan 0.000 0.457 201 V N 5.405 125.200 119.914 -0.198 0.000 2.370 201 V HA 0.303 4.423 4.120 0.001 0.000 0.283 201 V C 0.281 176.260 176.094 -0.191 0.000 1.023 201 V CA -0.308 61.816 62.300 -0.292 0.000 0.857 201 V CB 1.477 32.868 31.823 -0.720 0.000 0.985 201 V HN 0.755 nan 8.190 nan 0.000 0.443 202 S N 5.742 121.390 115.700 -0.086 0.000 2.565 202 S HA 0.803 5.274 4.470 0.001 0.000 0.290 202 S C -0.277 174.353 174.600 0.050 0.000 1.150 202 S CA -0.498 57.693 58.200 -0.015 0.000 1.058 202 S CB 1.380 64.593 63.200 0.022 0.000 1.032 202 S HN 0.733 nan 8.310 nan 0.000 0.510 203 I N -1.112 119.507 120.570 0.082 0.000 2.969 203 I HA 1.025 5.195 4.170 0.001 0.000 0.307 203 I C -0.383 175.904 176.117 0.284 0.000 1.149 203 I CA -1.050 60.368 61.300 0.197 0.000 1.008 203 I CB 2.210 40.278 38.000 0.114 0.000 1.232 203 I HN 0.708 nan 8.210 nan 0.000 0.435 204 G N 2.028 111.077 108.800 0.414 0.000 2.766 204 G HA2 0.453 4.413 3.960 0.001 0.000 0.297 204 G HA3 0.453 4.413 3.960 0.001 0.000 0.297 204 G C -1.585 173.478 174.900 0.271 0.000 1.431 204 G CA -0.534 44.784 45.100 0.364 0.000 1.042 204 G HN 0.898 nan 8.290 nan 0.000 0.542 205 C N 1.865 121.206 119.300 0.067 0.000 2.652 205 C HA 0.629 5.089 4.460 0.001 0.000 0.412 205 C C 1.372 176.217 174.990 -0.242 0.000 1.294 205 C CA -0.117 58.610 59.018 -0.485 0.000 2.127 205 C CB 0.079 27.489 27.740 -0.550 0.000 2.691 205 C HN 0.867 nan 8.230 nan 0.000 0.615 206 K N 2.583 122.802 120.400 -0.300 0.000 2.585 206 K HA 0.290 4.611 4.320 0.001 0.000 0.210 206 K C -0.277 176.221 176.600 -0.171 0.000 1.294 206 K CA -0.293 55.900 56.287 -0.156 0.000 1.025 206 K CB 0.246 32.701 32.500 -0.076 0.000 1.076 206 K HN 0.553 nan 8.250 nan 0.000 0.613 207 K N 1.464 121.701 120.400 -0.271 0.000 2.553 207 K HA 0.315 4.635 4.320 0.001 0.000 0.250 207 K C -1.868 174.527 176.600 -0.343 0.000 0.953 207 K CA -0.664 55.483 56.287 -0.233 0.000 0.800 207 K CB 2.523 34.927 32.500 -0.160 0.000 1.243 207 K HN -0.019 nan 8.250 nan 0.000 0.435 208 V N 3.256 123.005 119.914 -0.275 0.000 2.443 208 V HA 0.266 4.387 4.120 0.001 0.000 0.293 208 V C -1.133 174.868 176.094 -0.155 0.000 1.021 208 V CA -0.703 61.413 62.300 -0.307 0.000 0.848 208 V CB 1.577 33.215 31.823 -0.309 0.000 0.998 208 V HN 0.772 nan 8.190 nan 0.000 0.424 209 D N 4.212 124.544 120.400 -0.112 0.000 2.438 209 D HA 0.700 5.341 4.640 0.001 0.000 0.257 209 D C -0.367 175.950 176.300 0.029 0.000 1.148 209 D CA 0.061 54.039 54.000 -0.037 0.000 0.902 209 D CB 1.362 42.157 40.800 -0.008 0.000 1.062 209 D HN 0.773 nan 8.370 nan 0.000 0.518 210 A N 2.975 125.812 122.820 0.028 0.000 2.539 210 A HA 0.565 4.886 4.320 0.001 0.000 0.296 210 A C -1.309 176.333 177.584 0.096 0.000 1.073 210 A CA -0.786 51.305 52.037 0.090 0.000 0.700 210 A CB 1.150 20.205 19.000 0.091 0.000 1.296 210 A HN 0.606 nan 8.150 nan 0.000 0.405 211 H N 0.507 119.605 119.070 0.048 0.000 2.487 211 H HA 0.561 5.117 4.556 0.001 0.000 0.333 211 H C 0.998 176.337 175.328 0.018 0.000 1.114 211 H CA 0.930 56.995 56.048 0.028 0.000 1.310 211 H CB 1.175 30.955 29.762 0.031 0.000 1.462 211 H HN 0.826 nan 8.280 nan 0.000 0.516 212 T N 1.035 115.442 114.554 -0.245 0.000 2.788 212 T HA 0.105 4.456 4.350 0.001 0.000 0.287 212 T C -0.064 174.666 174.700 0.050 0.000 1.007 212 T CA -0.874 61.171 62.100 -0.092 0.000 1.005 212 T CB 0.880 69.666 68.868 -0.137 0.000 1.012 212 T HN 0.587 nan 8.240 nan 0.000 0.530 213 D N 0.008 120.414 120.400 0.009 0.000 2.454 213 D HA 0.211 4.851 4.640 0.001 0.000 0.247 213 D C -0.184 176.119 176.300 0.005 0.000 1.129 213 D CA -0.606 53.410 54.000 0.027 0.000 0.877 213 D CB -0.720 40.069 40.800 -0.018 0.000 1.082 213 D HN 0.754 nan 8.370 nan 0.000 0.537 214 N N 3.097 121.813 118.700 0.026 0.000 2.708 214 N HA -0.272 4.468 4.740 0.001 0.000 0.251 214 N C 0.905 176.411 175.510 -0.007 0.000 1.017 214 N CA 0.636 53.693 53.050 0.012 0.000 0.742 214 N CB -0.584 37.909 38.487 0.011 0.000 0.943 214 N HN 0.767 nan 8.380 nan 0.000 0.539 215 G N -0.973 107.814 108.800 -0.021 0.000 2.258 215 G HA2 -0.353 3.608 3.960 0.001 0.000 0.233 215 G HA3 -0.353 3.608 3.960 0.001 0.000 0.233 215 G C -0.017 174.857 174.900 -0.043 0.000 1.006 215 G CA 0.380 45.460 45.100 -0.033 0.000 0.620 215 G HN 0.467 nan 8.290 nan 0.000 0.511 216 Q N 0.446 120.215 119.800 -0.051 0.000 2.279 216 Q HA 0.734 5.075 4.340 0.001 0.000 0.256 216 Q C 0.120 176.059 176.000 -0.102 0.000 0.937 216 Q CA -0.379 55.377 55.803 -0.078 0.000 0.933 216 Q CB 0.918 29.599 28.738 -0.094 0.000 1.189 216 Q HN 0.417 nan 8.270 nan 0.000 0.417 217 M N 3.898 123.439 119.600 -0.099 0.000 2.157 217 M HA 0.436 4.917 4.480 0.001 0.000 0.354 217 M C -1.428 174.741 176.300 -0.219 0.000 1.170 217 M CA 0.231 55.481 55.300 -0.084 0.000 1.060 217 M CB 0.871 33.475 32.600 0.007 0.000 1.615 217 M HN 0.553 nan 8.290 nan 0.000 0.460 218 R N 6.144 126.461 120.500 -0.305 0.000 2.502 218 R HA 0.663 5.003 4.340 0.001 0.000 0.298 218 R C -1.691 174.451 176.300 -0.262 0.000 1.018 218 R CA -0.594 55.095 56.100 -0.684 0.000 0.899 218 R CB 1.441 30.769 30.300 -1.620 0.000 1.181 218 R HN 0.915 nan 8.270 nan 0.000 0.444 219 W N 1.661 122.934 121.300 -0.045 0.000 3.213 219 W HA 0.618 5.278 4.660 0.001 0.000 0.318 219 W C -1.678 175.083 176.519 0.403 0.000 1.248 219 W CA -0.777 56.699 57.345 0.218 0.000 1.187 219 W CB 1.449 31.017 29.460 0.181 0.000 1.403 219 W HN 0.569 nan 8.180 nan 0.000 0.556 220 E N 1.045 121.729 120.200 0.808 0.000 2.356 220 E HA 0.587 4.938 4.350 0.001 0.000 0.275 220 E C -0.927 175.987 176.600 0.523 0.000 0.904 220 E CA -0.647 56.099 56.400 0.577 0.000 0.757 220 E CB 2.499 32.378 29.700 0.297 0.000 1.232 220 E HN 0.753 nan 8.360 nan 0.000 0.442 221 G N 2.543 111.530 108.800 0.311 0.000 2.420 221 G HA2 0.550 4.510 3.960 0.001 0.000 0.331 221 G HA3 0.550 4.510 3.960 0.001 0.000 0.331 221 G C -1.301 173.396 174.900 -0.338 0.000 1.168 221 G CA -0.447 44.393 45.100 -0.434 0.000 0.936 221 G HN 0.347 nan 8.290 nan 0.000 0.479 222 K N 0.518 120.695 120.400 -0.372 0.000 2.513 222 K HA 0.436 4.756 4.320 0.001 0.000 0.251 222 K C -0.386 176.112 176.600 -0.170 0.000 0.939 222 K CA -0.566 55.596 56.287 -0.208 0.000 0.793 222 K CB 1.648 34.078 32.500 -0.117 0.000 1.241 222 K HN 0.616 nan 8.250 nan 0.000 0.431 223 S N 2.833 118.464 115.700 -0.114 0.000 2.513 223 S HA 0.434 4.905 4.470 0.001 0.000 0.276 223 S C -0.460 174.147 174.600 0.012 0.000 1.254 223 S CA -0.697 57.496 58.200 -0.011 0.000 1.053 223 S CB 1.429 64.497 63.200 -0.220 0.000 0.958 223 S HN 0.604 nan 8.310 nan 0.000 0.491 224 E N 0.725 120.986 120.200 0.102 0.000 2.458 224 E HA 0.372 4.722 4.350 0.001 0.000 0.278 224 E C -0.898 175.761 176.600 0.099 0.000 1.004 224 E CA -1.360 55.075 56.400 0.058 0.000 0.823 224 E CB 0.660 30.375 29.700 0.026 0.000 1.396 224 E HN 0.566 nan 8.360 nan 0.000 0.463 225 N N 1.098 119.836 118.700 0.064 0.000 2.707 225 N HA -0.168 4.572 4.740 0.001 0.000 0.253 225 N C -0.298 175.268 175.510 0.095 0.000 0.998 225 N CA 0.840 53.930 53.050 0.066 0.000 0.751 225 N CB -1.237 37.285 38.487 0.060 0.000 0.920 225 N HN 0.395 nan 8.380 nan 0.000 0.539 226 I N 0.303 120.934 120.570 0.102 0.000 2.556 226 I HA 0.068 4.238 4.170 0.001 0.000 0.284 226 I C 1.619 177.810 176.117 0.124 0.000 1.114 226 I CA 0.349 61.733 61.300 0.140 0.000 1.418 226 I CB 0.241 38.295 38.000 0.089 0.000 1.394 226 I HN 0.233 nan 8.210 nan 0.000 0.552 227 T N 0.532 115.182 114.554 0.160 0.000 2.724 227 T HA 0.290 4.640 4.350 0.001 0.000 0.274 227 T C 1.134 176.008 174.700 0.291 0.000 0.984 227 T CA 0.072 62.265 62.100 0.156 0.000 1.024 227 T CB 1.450 70.374 68.868 0.093 0.000 1.320 227 T HN 0.659 nan 8.240 nan 0.000 0.555 228 T N -1.488 113.223 114.554 0.263 0.000 3.035 228 T HA 0.068 4.419 4.350 0.001 0.000 0.268 228 T C 1.215 176.213 174.700 0.497 0.000 1.109 228 T CA 0.591 62.924 62.100 0.388 0.000 1.119 228 T CB -0.403 68.616 68.868 0.252 0.000 0.900 228 T HN 0.716 nan 8.240 nan 0.000 0.503 229 K N 0.280 120.855 120.400 0.291 0.000 2.370 229 K HA 0.529 4.850 4.320 0.001 0.000 0.194 229 K C 1.163 177.616 176.600 -0.244 0.000 1.070 229 K CA 0.215 56.586 56.287 0.139 0.000 0.998 229 K CB 1.023 33.544 32.500 0.036 0.000 0.911 229 K HN 0.447 nan 8.250 nan 0.000 0.533 230 G N 1.323 109.842 108.800 -0.468 0.000 2.348 230 G HA2 0.432 4.393 3.960 0.001 0.000 0.296 230 G HA3 0.432 4.393 3.960 0.001 0.000 0.296 230 G C -1.847 172.842 174.900 -0.352 0.000 1.258 230 G CA -0.865 43.636 45.100 -0.998 0.000 0.868 230 G HN 0.142 nan 8.290 nan 0.000 0.488 231 F N -1.779 117.898 119.950 -0.455 0.000 2.779 231 F HA 0.774 5.301 4.527 0.001 0.000 0.316 231 F C -2.032 173.684 175.800 -0.139 0.000 1.164 231 F CA -1.284 56.592 58.000 -0.206 0.000 0.924 231 F CB 1.445 40.358 39.000 -0.146 0.000 1.348 231 F HN 0.327 nan 8.300 nan 0.000 0.467 232 D N 2.449 122.828 120.400 -0.034 0.000 2.256 232 D HA 0.320 4.960 4.640 0.001 0.000 0.240 232 D C -1.160 175.098 176.300 -0.070 0.000 1.062 232 D CA -0.121 53.793 54.000 -0.143 0.000 0.832 232 D CB 2.333 43.119 40.800 -0.024 0.000 1.135 232 D HN 0.472 nan 8.370 nan 0.000 0.484 233 L N 2.894 123.974 121.223 -0.239 0.000 2.261 233 L HA 0.291 4.632 4.340 0.001 0.000 0.289 233 L C -0.316 176.402 176.870 -0.254 0.000 1.059 233 L CA 0.007 54.711 54.840 -0.227 0.000 0.816 233 L CB 0.350 42.221 42.059 -0.314 0.000 1.191 233 L HN 0.215 nan 8.230 nan 0.000 0.431 234 T N 6.660 121.074 114.554 -0.233 0.000 2.747 234 T HA 0.364 4.714 4.350 0.001 0.000 0.301 234 T C -0.050 174.562 174.700 -0.148 0.000 0.952 234 T CA -0.041 61.997 62.100 -0.103 0.000 0.983 234 T CB -0.249 68.589 68.868 -0.050 0.000 0.930 234 T HN 0.218 nan 8.240 nan 0.000 0.494 235 F N 3.218 123.189 119.950 0.035 0.000 2.412 235 F HA 0.535 5.063 4.527 0.001 0.000 0.348 235 F C 0.661 176.554 175.800 0.155 0.000 1.102 235 F CA -0.804 57.270 58.000 0.123 0.000 1.196 235 F CB 0.649 39.734 39.000 0.141 0.000 1.144 235 F HN 0.329 nan 8.300 nan 0.000 0.541 236 I N 1.896 122.710 120.570 0.406 0.000 2.582 236 I HA 0.432 4.603 4.170 0.001 0.000 0.292 236 I C -0.225 176.194 176.117 0.502 0.000 1.066 236 I CA -0.383 61.137 61.300 0.366 0.000 1.053 236 I CB 2.483 40.643 38.000 0.266 0.000 1.241 236 I HN 0.538 nan 8.210 nan 0.000 0.421 237 T N 3.954 118.789 114.554 0.469 0.000 2.812 237 T HA 0.751 5.101 4.350 0.001 0.000 0.294 237 T C -1.887 173.173 174.700 0.600 0.000 1.159 237 T CA -0.429 61.968 62.100 0.495 0.000 1.008 237 T CB 1.641 70.656 68.868 0.246 0.000 1.289 237 T HN 0.753 nan 8.240 nan 0.000 0.514 238 W N -0.381 120.974 121.300 0.092 0.000 2.798 238 W HA 0.634 5.295 4.660 0.001 0.000 0.434 238 W C 0.481 177.035 176.519 0.059 0.000 1.055 238 W CA -0.295 57.089 57.345 0.064 0.000 1.205 238 W CB -0.278 29.211 29.460 0.048 0.000 1.460 238 W HN 1.217 nan 8.180 nan 0.000 0.609 239 G N 1.646 110.534 108.800 0.148 0.000 2.614 239 G HA2 -0.363 3.597 3.960 0.001 0.000 0.303 239 G HA3 -0.363 3.597 3.960 0.001 0.000 0.303 239 G C 0.157 175.073 174.900 0.027 0.000 1.270 239 G CA 1.052 46.169 45.100 0.030 0.000 0.988 239 G HN 0.931 nan 8.290 nan 0.000 0.551 240 N N 1.757 120.452 118.700 -0.007 0.000 2.275 240 N HA 0.140 4.881 4.740 0.001 0.000 0.236 240 N C 0.086 175.602 175.510 0.010 0.000 1.154 240 N CA -0.017 53.042 53.050 0.014 0.000 0.866 240 N CB -0.068 38.431 38.487 0.019 0.000 1.093 240 N HN 0.510 nan 8.380 nan 0.000 0.515 241 N N 1.005 119.691 118.700 -0.022 0.000 2.412 241 N HA 0.166 4.906 4.740 0.001 0.000 0.258 241 N C -0.085 175.454 175.510 0.048 0.000 1.236 241 N CA 0.243 53.296 53.050 0.005 0.000 0.882 241 N CB 0.713 39.165 38.487 -0.057 0.000 1.066 241 N HN 0.135 nan 8.380 nan 0.000 0.465 242 A N 2.422 125.291 122.820 0.081 0.000 2.280 242 A HA 0.402 4.722 4.320 0.001 0.000 0.320 242 A C -0.477 177.176 177.584 0.114 0.000 1.366 242 A CA -0.643 51.442 52.037 0.080 0.000 0.938 242 A CB 0.316 19.352 19.000 0.059 0.000 1.157 242 A HN 0.475 nan 8.150 nan 0.000 0.536 243 V N 3.813 123.781 119.914 0.089 0.000 2.364 243 V HA 0.101 4.222 4.120 0.001 0.000 0.272 243 V C 0.692 176.823 176.094 0.062 0.000 1.036 243 V CA 0.065 62.422 62.300 0.096 0.000 0.880 243 V CB 0.592 32.477 31.823 0.105 0.000 0.991 243 V HN 0.998 nan 8.190 nan 0.000 0.460 244 Y N 3.155 123.445 120.300 -0.016 0.000 2.269 244 Y HA 0.098 4.648 4.550 0.001 0.000 0.294 244 Y C 1.010 176.868 175.900 -0.071 0.000 1.120 244 Y CA 1.386 59.465 58.100 -0.035 0.000 1.159 244 Y CB 0.644 39.090 38.460 -0.025 0.000 1.024 244 Y HN 0.709 nan 8.280 nan 0.000 0.532 245 D N -1.190 119.263 120.400 0.089 0.000 2.663 245 D HA 0.441 5.082 4.640 0.001 0.000 0.233 245 D C -1.915 174.320 176.300 -0.108 0.000 1.240 245 D CA -0.375 53.602 54.000 -0.038 0.000 0.774 245 D CB 1.280 42.086 40.800 0.010 0.000 1.443 245 D HN -0.008 nan 8.370 nan 0.000 0.441 246 L N 1.093 122.218 121.223 -0.165 0.000 2.472 246 L HA 0.652 4.992 4.340 0.001 0.000 0.260 246 L C -0.815 176.024 176.870 -0.052 0.000 0.963 246 L CA -0.626 54.118 54.840 -0.160 0.000 0.829 246 L CB 2.654 44.723 42.059 0.017 0.000 1.348 246 L HN 0.368 nan 8.230 nan 0.000 0.408 247 T N 1.269 115.741 114.554 -0.136 0.000 2.861 247 T HA 0.668 5.019 4.350 0.001 0.000 0.287 247 T C -0.977 173.605 174.700 -0.198 0.000 1.003 247 T CA -0.463 61.643 62.100 0.011 0.000 0.977 247 T CB 1.385 70.241 68.868 -0.020 0.000 0.996 247 T HN 0.112 nan 8.240 nan 0.000 0.448 248 F N 1.069 121.144 119.950 0.209 0.000 2.532 248 F HA 0.470 4.997 4.527 0.001 0.000 0.321 248 F C 0.363 176.270 175.800 0.178 0.000 1.089 248 F CA -1.007 57.094 58.000 0.168 0.000 0.926 248 F CB 1.567 40.667 39.000 0.166 0.000 1.168 248 F HN 0.379 nan 8.300 nan 0.000 0.459 249 D N 1.386 121.957 120.400 0.285 0.000 2.210 249 D HA 0.219 4.859 4.640 0.001 0.000 0.249 249 D C -0.933 175.541 176.300 0.289 0.000 1.062 249 D CA 0.108 54.226 54.000 0.196 0.000 0.891 249 D CB 1.088 41.939 40.800 0.085 0.000 1.186 249 D HN 0.386 nan 8.370 nan 0.000 0.432 250 Y N -0.703 119.736 120.300 0.231 0.000 2.468 250 Y HA 0.691 5.241 4.550 0.001 0.000 0.342 250 Y C -1.198 174.779 175.900 0.128 0.000 1.021 250 Y CA -1.264 56.955 58.100 0.198 0.000 1.079 250 Y CB 0.958 39.607 38.460 0.316 0.000 1.226 250 Y HN 0.024 nan 8.280 nan 0.000 0.460 251 V N 3.405 123.490 119.914 0.284 0.000 2.409 251 V HA 0.764 4.884 4.120 0.001 0.000 0.290 251 V C -0.336 175.849 176.094 0.151 0.000 1.017 251 V CA -0.737 61.661 62.300 0.163 0.000 0.841 251 V CB 0.822 32.684 31.823 0.065 0.000 1.003 251 V HN 1.090 nan 8.190 nan 0.000 0.426 252 A N 5.180 128.107 122.820 0.178 0.000 2.271 252 A HA 0.843 5.163 4.320 0.001 0.000 0.317 252 A C -0.639 176.822 177.584 -0.206 0.000 1.245 252 A CA -0.467 51.544 52.037 -0.043 0.000 0.857 252 A CB 1.150 20.098 19.000 -0.087 0.000 1.175 252 A HN 0.657 nan 8.150 nan 0.000 0.512 253 V N 2.739 122.430 119.914 -0.371 0.000 2.495 253 V HA 0.412 4.533 4.120 0.001 0.000 0.298 253 V C 0.047 175.649 176.094 -0.820 0.000 1.031 253 V CA -0.554 61.416 62.300 -0.550 0.000 0.871 253 V CB 1.592 33.079 31.823 -0.560 0.000 0.988 253 V HN 0.979 nan 8.190 nan 0.000 0.432 254 E N 3.624 123.315 120.200 -0.849 0.000 2.151 254 E HA 0.578 4.928 4.350 0.001 0.000 0.275 254 E C -1.671 174.582 176.600 -0.579 0.000 0.936 254 E CA -0.466 55.503 56.400 -0.718 0.000 0.777 254 E CB 1.158 30.468 29.700 -0.649 0.000 1.108 254 E HN 0.475 nan 8.360 nan 0.000 0.401 255 F N 2.421 122.288 119.950 -0.139 0.000 2.497 255 F HA 0.361 4.888 4.527 0.001 0.000 0.331 255 F C 1.019 176.787 175.800 -0.053 0.000 1.060 255 F CA -0.782 57.176 58.000 -0.070 0.000 0.989 255 F CB 1.216 40.182 39.000 -0.056 0.000 1.245 255 F HN 0.577 nan 8.300 nan 0.000 0.486 256 N N 1.313 120.130 118.700 0.195 0.000 2.776 256 N HA -0.247 4.494 4.740 0.001 0.000 0.250 256 N C -0.908 174.636 175.510 0.057 0.000 1.112 256 N CA 0.513 53.620 53.050 0.095 0.000 0.733 256 N CB -1.020 37.510 38.487 0.070 0.000 1.097 256 N HN 0.661 nan 8.380 nan 0.000 0.558 257 N N 0.000 118.730 118.700 0.051 0.000 1.763 257 N HA 0.000 4.740 4.740 0.001 0.000 0.220 257 N CA 0.000 53.073 53.050 0.038 0.000 0.885 257 N CB 0.000 38.513 38.487 0.043 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667