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_D 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 0.000 176.266 176.300 -0.057 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 0.001 115.652 115.700 -0.082 0.000 2.500 2 S HA 0.848 5.314 4.470 -0.006 0.000 0.301 2 S C -1.090 173.413 174.600 -0.162 0.000 1.092 2 S CA -0.437 57.703 58.200 -0.100 0.000 1.030 2 S CB 1.435 64.590 63.200 -0.074 0.000 1.031 2 S HN 1.844 nan 8.310 nan 0.000 0.483 3 V N 6.303 126.078 119.914 -0.232 0.000 2.488 3 V HA 0.346 4.462 4.120 -0.006 0.000 0.277 3 V C -1.928 174.029 176.094 -0.229 0.000 1.046 3 V CA -1.398 60.679 62.300 -0.371 0.000 0.986 3 V CB 0.729 32.185 31.823 -0.611 0.000 0.989 3 V HN 0.783 nan 8.190 nan 0.000 0.475 4 P HA 0.286 nan 4.420 nan 0.000 0.271 4 P C -0.331 176.918 177.300 -0.085 0.000 1.216 4 P CA -0.113 62.930 63.100 -0.096 0.000 0.776 4 P CB 0.531 32.199 31.700 -0.054 0.000 0.881 5 A N 2.245 125.028 122.820 -0.061 0.000 2.425 5 A HA 0.474 4.791 4.320 -0.006 0.000 0.242 5 A C 1.432 178.997 177.584 -0.032 0.000 1.077 5 A CA 0.366 52.375 52.037 -0.047 0.000 0.781 5 A CB -1.006 17.971 19.000 -0.039 0.000 1.020 5 A HN 0.903 nan 8.150 nan 0.000 0.494 6 G N 0.451 109.238 108.800 -0.022 0.000 2.168 6 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.257 6 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.257 6 G C 0.474 175.372 174.900 -0.003 0.000 0.997 6 G CA 1.016 46.107 45.100 -0.015 0.000 0.708 6 G HN 2.112 nan 8.290 nan 0.000 0.520 7 S N -1.476 114.233 115.700 0.014 0.000 2.687 7 S HA 0.778 5.245 4.470 -0.006 0.000 0.283 7 S C 0.067 174.727 174.600 0.099 0.000 1.170 7 S CA -0.444 57.787 58.200 0.053 0.000 1.008 7 S CB 2.678 65.919 63.200 0.068 0.000 1.026 7 S HN 0.907 nan 8.310 nan 0.000 0.541 8 V N 2.285 122.262 119.914 0.106 0.000 2.432 8 V HA 0.331 4.448 4.120 -0.006 0.000 0.275 8 V C 0.182 176.332 176.094 0.094 0.000 1.043 8 V CA -0.549 61.797 62.300 0.075 0.000 0.925 8 V CB 1.209 33.042 31.823 0.017 0.000 0.985 8 V HN 0.968 nan 8.190 nan 0.000 0.466 9 S N 3.538 119.268 115.700 0.050 0.000 2.416 9 S HA 0.083 4.549 4.470 -0.006 0.000 0.302 9 S C 1.088 175.601 174.600 -0.144 0.000 1.120 9 S CA -0.623 57.513 58.200 -0.107 0.000 1.067 9 S CB 0.322 63.504 63.200 -0.031 0.000 1.057 9 S HN 0.904 nan 8.310 nan 0.000 0.518 10 C N 3.054 122.231 119.300 -0.205 0.000 2.453 10 C HA -0.049 4.407 4.460 -0.006 0.000 0.277 10 C C 2.540 177.437 174.990 -0.156 0.000 1.262 10 C CA 0.257 59.191 59.018 -0.140 0.000 1.718 10 C CB -1.288 26.399 27.740 -0.088 0.000 2.031 10 C HN 0.829 nan 8.230 nan 0.000 0.480 11 L N 1.380 122.461 121.223 -0.237 0.000 2.046 11 L HA -0.139 4.198 4.340 -0.006 0.000 0.208 11 L C 2.965 179.767 176.870 -0.113 0.000 1.077 11 L CA 1.703 56.428 54.840 -0.193 0.000 0.747 11 L CB -1.155 40.747 42.059 -0.261 0.000 0.896 11 L HN 0.334 nan 8.230 nan 0.000 0.432 12 A N 0.302 123.058 122.820 -0.106 0.000 1.917 12 A HA -0.215 4.102 4.320 -0.006 0.000 0.219 12 A C 1.933 179.496 177.584 -0.034 0.000 1.182 12 A CA 1.887 53.895 52.037 -0.048 0.000 0.633 12 A CB -0.558 18.424 19.000 -0.029 0.000 0.819 12 A HN 0.494 nan 8.150 nan 0.000 0.448 13 N N -0.686 117.987 118.700 -0.044 0.000 2.398 13 N HA 0.233 4.970 4.740 -0.006 0.000 0.188 13 N C 0.580 176.073 175.510 -0.029 0.000 1.122 13 N CA 0.804 53.837 53.050 -0.029 0.000 0.866 13 N CB 0.147 38.618 38.487 -0.026 0.000 0.970 13 N HN 0.614 nan 8.380 nan 0.000 0.462 14 A N 0.637 123.433 122.820 -0.040 0.000 2.800 14 A HA -0.171 4.145 4.320 -0.006 0.000 0.292 14 A C 0.945 178.512 177.584 -0.029 0.000 1.474 14 A CA 0.435 52.451 52.037 -0.034 0.000 0.744 14 A CB -2.213 16.776 19.000 -0.019 0.000 1.044 14 A HN 0.354 nan 8.150 nan 0.000 0.489 15 L N -1.765 119.435 121.223 -0.038 0.000 2.567 15 L HA 0.311 4.648 4.340 -0.006 0.000 0.225 15 L C 0.569 177.429 176.870 -0.016 0.000 1.119 15 L CA 0.472 55.295 54.840 -0.027 0.000 0.871 15 L CB 0.021 42.060 42.059 -0.034 0.000 1.036 15 L HN 0.570 nan 8.230 nan 0.000 0.459 16 L N -0.327 120.884 121.223 -0.021 0.000 2.401 16 L HA 0.402 4.739 4.340 -0.006 0.000 0.266 16 L C -0.600 176.271 176.870 0.002 0.000 0.991 16 L CA -0.675 54.165 54.840 0.001 0.000 0.818 16 L CB 1.933 43.990 42.059 -0.004 0.000 1.321 16 L HN -0.003 nan 8.230 nan 0.000 0.413 17 N N 3.206 121.921 118.700 0.024 0.000 2.529 17 N HA 0.497 5.234 4.740 -0.006 0.000 0.278 17 N C -1.000 174.537 175.510 0.044 0.000 1.146 17 N CA -0.280 52.787 53.050 0.028 0.000 0.980 17 N CB 1.825 40.334 38.487 0.037 0.000 1.124 17 N HN 0.371 nan 8.380 nan 0.000 0.458 18 L N 1.432 122.677 121.223 0.037 0.000 2.346 18 L HA 0.536 4.872 4.340 -0.006 0.000 0.276 18 L C 0.314 177.197 176.870 0.022 0.000 1.006 18 L CA -0.708 54.162 54.840 0.050 0.000 0.817 18 L CB 1.881 43.972 42.059 0.054 0.000 1.272 18 L HN 0.373 nan 8.230 nan 0.000 0.421 19 R N 1.971 122.485 120.500 0.022 0.000 2.502 19 R HA 0.460 4.797 4.340 -0.006 0.000 0.298 19 R C -0.724 175.542 176.300 -0.056 0.000 1.018 19 R CA -0.310 55.794 56.100 0.007 0.000 0.899 19 R CB 1.895 32.237 30.300 0.070 0.000 1.181 19 R HN 0.823 nan 8.270 nan 0.000 0.444 20 S N 1.907 117.492 115.700 -0.192 0.000 2.672 20 S HA 0.173 4.640 4.470 -0.006 0.000 0.276 20 S C 1.177 175.537 174.600 -0.400 0.000 1.207 20 S CA -0.203 57.754 58.200 -0.406 0.000 1.002 20 S CB 1.750 64.650 63.200 -0.501 0.000 0.998 20 S HN 0.716 nan 8.310 nan 0.000 0.542 21 S N 0.794 115.983 115.700 -0.852 0.000 2.345 21 S HA 0.093 4.560 4.470 -0.006 0.000 0.220 21 S C 0.993 175.402 174.600 -0.317 0.000 1.031 21 S CA 0.864 58.504 58.200 -0.933 0.000 0.996 21 S CB -1.194 61.200 63.200 -1.343 0.000 0.882 21 S HN 1.359 nan 8.310 nan 0.000 0.445 22 T N -1.333 113.149 114.554 -0.121 0.000 2.868 22 T HA 0.642 4.988 4.350 -0.006 0.000 0.306 22 T C -2.409 172.398 174.700 0.178 0.000 1.224 22 T CA -0.976 61.125 62.100 0.001 0.000 1.012 22 T CB 2.132 70.965 68.868 -0.058 0.000 1.221 22 T HN -0.021 nan 8.240 nan 0.000 0.499 23 D N 0.565 121.040 120.400 0.124 0.000 2.502 23 D HA 0.337 4.973 4.640 -0.006 0.000 0.249 23 D C 0.381 176.705 176.300 0.040 0.000 1.092 23 D CA -0.587 53.512 54.000 0.166 0.000 0.839 23 D CB 1.705 42.623 40.800 0.196 0.000 1.264 23 D HN 0.618 nan 8.370 nan 0.000 0.511 24 Y N 3.289 123.494 120.300 -0.159 0.000 2.062 24 Y HA -0.351 4.197 4.550 -0.004 0.000 0.276 24 Y C 0.432 176.234 175.900 -0.164 0.000 1.189 24 Y CA 2.054 59.988 58.100 -0.275 0.000 1.130 24 Y CB 0.209 38.261 38.460 -0.682 0.000 0.959 24 Y HN 0.606 nan 8.280 nan 0.000 0.499 25 N N -4.155 114.623 118.700 0.130 0.000 3.179 25 N HA 0.378 5.114 4.740 -0.006 0.000 0.250 25 N C 0.252 175.907 175.510 0.242 0.000 1.507 25 N CA -0.195 52.947 53.050 0.154 0.000 0.883 25 N CB 0.260 38.849 38.487 0.169 0.000 1.435 25 N HN 0.013 nan 8.380 nan 0.000 0.532 26 A N -0.520 122.400 122.820 0.167 0.000 1.958 26 A HA -0.227 4.090 4.320 -0.006 0.000 0.221 26 A C 1.125 178.799 177.584 0.151 0.000 1.178 26 A CA 2.123 54.243 52.037 0.139 0.000 0.642 26 A CB -0.936 18.119 19.000 0.090 0.000 0.816 26 A HN 0.697 nan 8.150 nan 0.000 0.453 27 D N -1.458 119.068 120.400 0.209 0.000 2.363 27 D HA 0.011 4.648 4.640 -0.006 0.000 0.226 27 D C 0.013 176.295 176.300 -0.031 0.000 1.020 27 D CA 0.657 54.706 54.000 0.080 0.000 0.892 27 D CB -0.126 40.748 40.800 0.123 0.000 0.900 27 D HN 0.680 nan 8.370 nan 0.000 0.531 28 H N -1.369 117.797 119.070 0.160 0.000 2.467 28 H HA 0.414 4.967 4.556 -0.006 0.000 0.275 28 H C 0.991 176.415 175.328 0.159 0.000 1.131 28 H CA -0.367 55.756 56.048 0.126 0.000 0.989 28 H CB 0.479 30.294 29.762 0.088 0.000 1.696 28 H HN -0.098 nan 8.280 nan 0.000 0.574 29 G N 0.097 109.041 108.800 0.240 0.000 2.580 29 G HA2 0.252 4.208 3.960 -0.006 0.000 0.278 29 G HA3 0.252 4.208 3.960 -0.006 0.000 0.278 29 G C 1.358 176.421 174.900 0.272 0.000 1.212 29 G CA -0.091 45.180 45.100 0.285 0.000 0.939 29 G HN 0.296 nan 8.290 nan 0.000 0.513 30 V N -0.834 119.188 119.914 0.180 0.000 2.720 30 V HA -0.166 3.951 4.120 -0.006 0.000 0.256 30 V C 2.474 178.577 176.094 0.015 0.000 1.082 30 V CA 2.293 64.615 62.300 0.038 0.000 1.101 30 V CB -0.879 30.883 31.823 -0.102 0.000 0.693 30 V HN 0.860 nan 8.190 nan 0.000 0.479 31 K N 1.177 121.563 120.400 -0.022 0.000 2.286 31 K HA -0.191 4.125 4.320 -0.006 0.000 0.203 31 K C 1.102 177.532 176.600 -0.284 0.000 1.045 31 K CA 2.082 58.306 56.287 -0.105 0.000 0.935 31 K CB -0.596 31.852 32.500 -0.087 0.000 0.737 31 K HN 0.537 nan 8.250 nan 0.000 0.460 32 N N 0.915 119.431 118.700 -0.306 0.000 2.235 32 N HA -0.006 4.731 4.740 -0.006 0.000 0.209 32 N C 0.548 175.867 175.510 -0.318 0.000 1.122 32 N CA 0.592 53.221 53.050 -0.701 0.000 0.845 32 N CB 1.061 39.259 38.487 -0.481 0.000 1.004 32 N HN 0.416 nan 8.380 nan 0.000 0.499 33 S N -0.712 114.965 115.700 -0.038 0.000 2.548 33 S HA 0.168 4.634 4.470 -0.006 0.000 0.215 33 S C 0.788 175.560 174.600 0.288 0.000 0.976 33 S CA -0.477 57.852 58.200 0.216 0.000 0.908 33 S CB 0.163 63.566 63.200 0.338 0.000 0.781 33 S HN 0.284 nan 8.310 nan 0.000 0.519 34 I N 2.821 123.473 120.570 0.136 0.000 2.683 34 I HA 0.059 4.226 4.170 -0.006 0.000 0.286 34 I C 0.165 176.405 176.117 0.206 0.000 1.175 34 I CA -0.618 60.758 61.300 0.127 0.000 1.429 34 I CB 0.421 38.459 38.000 0.063 0.000 1.371 34 I HN 0.219 nan 8.210 nan 0.000 0.569 35 L N 9.729 131.050 121.223 0.163 0.000 2.837 35 L HA -0.242 4.095 4.340 -0.006 0.000 0.300 35 L C 0.915 177.883 176.870 0.163 0.000 1.211 35 L CA 0.952 55.891 54.840 0.165 0.000 0.890 35 L CB -0.498 41.634 42.059 0.120 0.000 1.200 35 L HN 0.894 nan 8.230 nan 0.000 0.492 36 N N 2.208 121.004 118.700 0.160 0.000 2.753 36 N HA -0.325 4.411 4.740 -0.006 0.000 0.251 36 N C -0.042 175.546 175.510 0.129 0.000 1.097 36 N CA 1.181 54.303 53.050 0.120 0.000 0.786 36 N CB -1.651 36.883 38.487 0.079 0.000 1.137 36 N HN 0.527 nan 8.380 nan 0.000 0.566 37 F N 1.854 121.842 119.950 0.062 0.000 2.629 37 F HA 0.211 4.737 4.527 -0.002 0.000 0.377 37 F C 0.726 176.548 175.800 0.037 0.000 1.101 37 F CA 0.238 58.267 58.000 0.048 0.000 1.301 37 F CB 0.546 39.583 39.000 0.062 0.000 1.062 37 F HN 0.009 nan 8.300 nan 0.000 0.583 38 S N 5.178 120.307 115.700 -0.952 0.000 2.614 38 S HA 0.547 5.013 4.470 -0.006 0.000 0.275 38 S C -0.947 173.178 174.600 -0.791 0.000 1.161 38 S CA -0.773 57.031 58.200 -0.660 0.000 0.969 38 S CB 0.568 63.593 63.200 -0.291 0.000 1.059 38 S HN 0.891 nan 8.310 nan 0.000 0.482 39 N N 2.250 120.609 118.700 -0.569 0.000 3.255 39 N HA 0.496 5.232 4.740 -0.006 0.000 0.359 39 N C -0.335 175.067 175.510 -0.181 0.000 1.463 39 N CA -0.712 52.126 53.050 -0.354 0.000 0.695 39 N CB 0.005 38.336 38.487 -0.261 0.000 1.581 39 N HN 0.421 nan 8.380 nan 0.000 0.622 40 S N -0.822 114.809 115.700 -0.115 0.000 2.552 40 S HA 0.022 4.489 4.470 -0.006 0.000 0.289 40 S C 0.626 175.197 174.600 -0.049 0.000 1.304 40 S CA -0.303 57.856 58.200 -0.068 0.000 1.063 40 S CB -0.017 63.157 63.200 -0.044 0.000 0.848 40 S HN 0.439 nan 8.310 nan 0.000 0.499 41 K N 2.369 122.748 120.400 -0.034 0.000 2.444 41 K HA 0.050 4.367 4.320 -0.006 0.000 0.193 41 K C -0.008 176.593 176.600 0.002 0.000 1.024 41 K CA -0.070 56.207 56.287 -0.016 0.000 1.077 41 K CB -0.289 32.200 32.500 -0.018 0.000 0.833 41 K HN 0.599 nan 8.250 nan 0.000 0.517 42 D N 1.731 122.132 120.400 0.002 0.000 2.356 42 D HA 0.008 4.644 4.640 -0.006 0.000 0.272 42 D C 0.824 177.143 176.300 0.032 0.000 1.337 42 D CA -0.026 53.982 54.000 0.013 0.000 0.970 42 D CB 0.785 41.591 40.800 0.010 0.000 1.092 42 D HN 0.156 nan 8.370 nan 0.000 0.516 43 A N 3.189 126.028 122.820 0.031 0.000 2.216 43 A HA -0.110 4.207 4.320 -0.006 0.000 0.214 43 A C 2.165 179.776 177.584 0.045 0.000 1.160 43 A CA 1.209 53.271 52.037 0.042 0.000 0.725 43 A CB -0.307 18.710 19.000 0.028 0.000 0.784 43 A HN 0.553 nan 8.150 nan 0.000 0.472 44 S N 0.241 115.964 115.700 0.039 0.000 2.383 44 S HA -0.080 4.386 4.470 -0.006 0.000 0.227 44 S C 1.072 175.705 174.600 0.056 0.000 1.026 44 S CA 0.778 59.001 58.200 0.038 0.000 0.981 44 S CB -0.141 63.075 63.200 0.027 0.000 0.818 44 S HN 0.787 nan 8.310 nan 0.000 0.472 45 R N -1.318 119.225 120.500 0.073 0.000 2.867 45 R HA 0.635 4.971 4.340 -0.006 0.000 0.268 45 R C -1.637 174.768 176.300 0.175 0.000 1.014 45 R CA -0.932 55.231 56.100 0.104 0.000 0.946 45 R CB 0.514 30.855 30.300 0.068 0.000 1.208 45 R HN 0.155 nan 8.270 nan 0.000 0.477 46 F N 3.087 123.039 119.950 0.005 0.000 2.347 46 F HA 0.293 4.816 4.527 -0.008 0.000 0.366 46 F C -0.192 175.610 175.800 0.004 0.000 1.107 46 F CA -1.470 56.530 58.000 -0.001 0.000 1.058 46 F CB 1.292 40.293 39.000 0.002 0.000 1.236 46 F HN 0.802 nan 8.300 nan 0.000 0.456 47 D N 2.669 122.819 120.400 -0.416 0.000 2.339 47 D HA 0.386 5.023 4.640 -0.006 0.000 0.217 47 D C 0.834 176.773 176.300 -0.601 0.000 1.050 47 D CA 0.589 54.362 54.000 -0.379 0.000 0.856 47 D CB 0.117 40.816 40.800 -0.168 0.000 0.922 47 D HN 0.772 nan 8.370 nan 0.000 0.518 48 G N -0.080 107.892 108.800 -1.381 0.000 2.362 48 G HA2 0.196 4.152 3.960 -0.006 0.000 0.656 48 G HA3 0.196 4.152 3.960 -0.006 0.000 0.656 48 G C -0.525 173.947 174.900 -0.713 0.000 1.376 48 G CA -0.463 43.922 45.100 -1.192 0.000 0.971 48 G HN 0.565 nan 8.290 nan 0.000 0.636 49 S N -0.709 114.799 115.700 -0.319 0.000 2.580 49 S HA 0.506 4.973 4.470 -0.006 0.000 0.274 49 S C 0.274 174.973 174.600 0.165 0.000 1.329 49 S CA -0.081 58.124 58.200 0.007 0.000 1.036 49 S CB 1.570 64.744 63.200 -0.044 0.000 0.919 49 S HN 0.634 nan 8.310 nan 0.000 0.515 50 E N 1.933 122.266 120.200 0.223 0.000 2.110 50 E HA 0.350 4.697 4.350 -0.006 0.000 0.300 50 E C -0.215 176.582 176.600 0.329 0.000 1.278 50 E CA -0.325 56.302 56.400 0.378 0.000 1.365 50 E CB -0.180 29.615 29.700 0.158 0.000 1.283 50 E HN 0.777 nan 8.360 nan 0.000 0.490 51 S N 0.224 116.096 115.700 0.287 0.000 2.710 51 S HA 0.146 4.613 4.470 -0.006 0.000 0.274 51 S C -1.746 172.983 174.600 0.215 0.000 1.029 51 S CA -1.250 57.088 58.200 0.230 0.000 0.864 51 S CB 0.079 63.386 63.200 0.178 0.000 1.103 51 S HN 0.392 nan 8.310 nan 0.000 0.460 52 W N 2.270 123.601 121.300 0.052 0.000 2.316 52 W HA 0.757 5.412 4.660 -0.008 0.000 0.321 52 W C -0.744 175.815 176.519 0.068 0.000 1.203 52 W CA 0.058 57.424 57.345 0.036 0.000 1.214 52 W CB 1.398 30.838 29.460 -0.033 0.000 1.169 52 W HN 0.760 nan 8.180 nan 0.000 0.561 53 S N 3.513 118.703 115.700 -0.850 0.000 2.557 53 S HA 0.371 4.838 4.470 -0.006 0.000 0.291 53 S C -0.287 173.624 174.600 -1.148 0.000 1.116 53 S CA -0.846 56.823 58.200 -0.884 0.000 0.992 53 S CB 1.371 64.415 63.200 -0.261 0.000 1.028 53 S HN 0.566 nan 8.310 nan 0.000 0.484 54 S N 1.660 116.651 115.700 -1.181 0.000 2.596 54 S HA 0.301 4.768 4.470 -0.006 0.000 0.260 54 S C 1.144 175.652 174.600 -0.155 0.000 1.336 54 S CA -0.138 57.700 58.200 -0.603 0.000 0.993 54 S CB 1.131 64.020 63.200 -0.518 0.000 0.923 54 S HN 0.577 nan 8.310 nan 0.000 0.567 55 S N 0.078 115.720 115.700 -0.095 0.000 2.452 55 S HA 0.193 4.660 4.470 -0.006 0.000 0.225 55 S C 0.524 175.075 174.600 -0.081 0.000 1.057 55 S CA 0.005 58.171 58.200 -0.056 0.000 0.949 55 S CB -0.340 62.786 63.200 -0.124 0.000 0.836 55 S HN 0.591 nan 8.310 nan 0.000 0.518 56 V N 2.803 122.641 119.914 -0.127 0.000 2.732 56 V HA 0.372 4.489 4.120 -0.006 0.000 0.297 56 V C -0.369 175.594 176.094 -0.219 0.000 1.060 56 V CA -0.195 62.027 62.300 -0.131 0.000 1.038 56 V CB 1.328 33.089 31.823 -0.103 0.000 1.003 56 V HN 0.353 nan 8.190 nan 0.000 0.481 57 L N 5.498 126.602 121.223 -0.199 0.000 2.387 57 L HA 0.493 4.829 4.340 -0.006 0.000 0.259 57 L C -0.529 176.285 176.870 -0.093 0.000 1.050 57 L CA -0.290 54.379 54.840 -0.285 0.000 0.922 57 L CB 0.539 42.431 42.059 -0.279 0.000 1.280 57 L HN 0.864 nan 8.230 nan 0.000 0.449 58 D N -0.113 120.244 120.400 -0.071 0.000 2.958 58 D HA 0.240 4.876 4.640 -0.006 0.000 0.306 58 D C 0.194 176.534 176.300 0.067 0.000 1.226 58 D CA -0.756 53.261 54.000 0.028 0.000 1.032 58 D CB 0.922 41.731 40.800 0.014 0.000 1.400 58 D HN -0.079 nan 8.370 nan 0.000 0.587 59 K N -0.964 119.489 120.400 0.088 0.000 2.458 59 K HA 0.208 4.524 4.320 -0.006 0.000 0.194 59 K C 0.223 176.904 176.600 0.136 0.000 1.024 59 K CA -0.025 56.333 56.287 0.118 0.000 1.108 59 K CB -0.020 32.547 32.500 0.111 0.000 0.846 59 K HN 0.227 nan 8.250 nan 0.000 0.518 60 N N 1.169 119.933 118.700 0.107 0.000 2.251 60 N HA 0.018 4.754 4.740 -0.006 0.000 0.217 60 N C -0.323 175.264 175.510 0.128 0.000 1.124 60 N CA 0.230 53.374 53.050 0.156 0.000 0.843 60 N CB 0.568 39.124 38.487 0.114 0.000 1.024 60 N HN 0.134 nan 8.380 nan 0.000 0.501 61 Q N 0.602 120.433 119.800 0.051 0.000 2.214 61 Q HA 0.517 4.853 4.340 -0.006 0.000 0.251 61 Q C -0.182 175.773 176.000 -0.074 0.000 0.936 61 Q CA -0.424 55.330 55.803 -0.081 0.000 0.894 61 Q CB 1.541 30.264 28.738 -0.026 0.000 1.252 61 Q HN 0.221 nan 8.270 nan 0.000 0.448 62 F N -1.732 118.087 119.950 -0.220 0.000 2.773 62 F HA 0.657 5.180 4.527 -0.006 0.000 0.314 62 F C -1.441 173.960 175.800 -0.665 0.000 1.160 62 F CA -1.275 56.398 58.000 -0.543 0.000 0.920 62 F CB 0.940 39.373 39.000 -0.946 0.000 1.323 62 F HN 0.308 nan 8.300 nan 0.000 0.457 63 I N 2.353 122.683 120.570 -0.401 0.000 2.466 63 I HA 0.526 4.693 4.170 -0.006 0.000 0.289 63 I C -1.078 175.035 176.117 -0.007 0.000 1.026 63 I CA -1.308 59.769 61.300 -0.372 0.000 1.078 63 I CB 2.010 39.575 38.000 -0.724 0.000 1.249 63 I HN 0.458 nan 8.210 nan 0.000 0.429 64 V N 5.149 125.142 119.914 0.132 0.000 2.407 64 V HA 0.588 4.705 4.120 -0.006 0.000 0.278 64 V C 0.420 176.633 176.094 0.198 0.000 1.037 64 V CA -0.378 62.024 62.300 0.170 0.000 0.900 64 V CB 1.414 33.321 31.823 0.140 0.000 0.983 64 V HN 0.837 nan 8.190 nan 0.000 0.459 65 A N 4.045 127.006 122.820 0.235 0.000 2.287 65 A HA 0.928 5.245 4.320 -0.006 0.000 0.317 65 A C 0.193 177.862 177.584 0.141 0.000 1.220 65 A CA 0.039 52.168 52.037 0.153 0.000 0.835 65 A CB 1.198 20.233 19.000 0.059 0.000 1.180 65 A HN 1.135 nan 8.150 nan 0.000 0.500 66 G N 0.248 109.119 108.800 0.118 0.000 2.692 66 G HA2 0.769 4.725 3.960 -0.006 0.000 0.291 66 G HA3 0.769 4.725 3.960 -0.006 0.000 0.291 66 G C -0.724 174.222 174.900 0.077 0.000 1.423 66 G CA 0.162 45.331 45.100 0.115 0.000 0.843 66 G HN 1.870 nan 8.290 nan 0.000 0.486 67 S N -1.204 114.532 115.700 0.061 0.000 2.636 67 S HA 0.440 4.907 4.470 -0.006 0.000 0.268 67 S C 0.625 175.236 174.600 0.018 0.000 1.159 67 S CA 0.407 58.627 58.200 0.034 0.000 0.815 67 S CB 1.570 64.783 63.200 0.021 0.000 1.130 67 S HN 0.878 nan 8.310 nan 0.000 0.471 68 D N 1.322 121.728 120.400 0.011 0.000 2.158 68 D HA -0.117 4.520 4.640 -0.006 0.000 0.197 68 D C 1.117 177.412 176.300 -0.009 0.000 0.995 68 D CA 1.791 55.793 54.000 0.004 0.000 0.846 68 D CB -0.688 40.115 40.800 0.005 0.000 0.941 68 D HN 0.707 nan 8.370 nan 0.000 0.456 69 S N -0.133 115.558 115.700 -0.016 0.000 2.693 69 S HA 0.414 4.881 4.470 -0.006 0.000 0.276 69 S C 0.130 174.696 174.600 -0.057 0.000 1.192 69 S CA -0.993 57.190 58.200 -0.028 0.000 0.994 69 S CB 1.883 65.067 63.200 -0.025 0.000 1.012 69 S HN 0.024 nan 8.310 nan 0.000 0.550 70 V N 2.022 121.898 119.914 -0.063 0.000 2.405 70 V HA 0.296 4.412 4.120 -0.006 0.000 0.264 70 V C 0.183 176.170 176.094 -0.178 0.000 1.048 70 V CA -0.389 61.839 62.300 -0.119 0.000 0.966 70 V CB -0.455 31.309 31.823 -0.099 0.000 1.015 70 V HN 0.768 nan 8.190 nan 0.000 0.477 71 K N 3.156 123.363 120.400 -0.321 0.000 2.143 71 K HA 0.485 4.802 4.320 -0.006 0.000 0.272 71 K C -0.623 175.632 176.600 -0.575 0.000 1.001 71 K CA -0.607 55.367 56.287 -0.522 0.000 0.915 71 K CB 0.846 32.745 32.500 -1.000 0.000 1.047 71 K HN 0.662 nan 8.250 nan 0.000 0.458 72 H N 2.139 120.985 119.070 -0.375 0.000 2.818 72 H HA 0.185 4.737 4.556 -0.006 0.000 0.269 72 H C -0.950 174.255 175.328 -0.203 0.000 1.277 72 H CA -0.379 55.537 56.048 -0.219 0.000 1.290 72 H CB -0.287 29.415 29.762 -0.101 0.000 1.479 72 H HN 0.307 nan 8.280 nan 0.000 0.507 73 F N 2.110 122.079 119.950 0.032 0.000 2.467 73 F HA 0.027 4.550 4.527 -0.007 0.000 0.362 73 F C 1.466 177.439 175.800 0.289 0.000 1.090 73 F CA -0.292 57.781 58.000 0.122 0.000 1.202 73 F CB 0.800 39.824 39.000 0.041 0.000 1.113 73 F HN 0.397 nan 8.300 nan 0.000 0.541 74 V N 0.300 120.510 119.914 0.493 0.000 3.379 74 V HA 0.697 4.814 4.120 -0.006 0.000 0.249 74 V C 0.575 176.760 176.094 0.152 0.000 1.184 74 V CA 0.589 63.094 62.300 0.341 0.000 1.106 74 V CB -0.305 31.623 31.823 0.175 0.000 0.826 74 V HN 0.741 nan 8.190 nan 0.000 0.465 75 A N -0.275 122.628 122.820 0.137 0.000 2.610 75 A HA 0.825 5.141 4.320 -0.006 0.000 0.291 75 A C -1.527 176.063 177.584 0.010 0.000 1.086 75 A CA -0.372 51.508 52.037 -0.262 0.000 0.677 75 A CB 1.966 20.871 19.000 -0.158 0.000 1.278 75 A HN 0.475 nan 8.150 nan 0.000 0.414 76 I N 0.397 120.888 120.570 -0.132 0.000 2.647 76 I HA 0.680 4.846 4.170 -0.006 0.000 0.295 76 I C -0.912 175.325 176.117 0.200 0.000 1.078 76 I CA -0.349 61.041 61.300 0.149 0.000 1.048 76 I CB 2.230 40.375 38.000 0.242 0.000 1.239 76 I HN 0.563 nan 8.210 nan 0.000 0.421 77 S N 3.770 119.638 115.700 0.280 0.000 2.500 77 S HA 0.704 5.171 4.470 -0.006 0.000 0.301 77 S C -0.683 174.081 174.600 0.274 0.000 1.092 77 S CA -0.530 57.830 58.200 0.267 0.000 1.030 77 S CB 1.843 65.240 63.200 0.329 0.000 1.031 77 S HN 0.716 nan 8.310 nan 0.000 0.483 78 T N 0.688 115.393 114.554 0.253 0.000 2.900 78 T HA 0.744 5.090 4.350 -0.006 0.000 0.295 78 T C -0.980 173.845 174.700 0.209 0.000 1.044 78 T CA -0.793 61.457 62.100 0.250 0.000 0.995 78 T CB 1.832 70.839 68.868 0.231 0.000 1.072 78 T HN 0.527 nan 8.240 nan 0.000 0.473 79 Q N 0.220 120.143 119.800 0.205 0.000 2.495 79 Q HA 0.653 4.990 4.340 -0.006 0.000 0.287 79 Q C 0.060 176.178 176.000 0.196 0.000 1.078 79 Q CA -0.997 54.907 55.803 0.169 0.000 0.793 79 Q CB 2.162 31.000 28.738 0.166 0.000 1.459 79 Q HN 1.070 nan 8.270 nan 0.000 0.422 80 G N 0.654 109.563 108.800 0.183 0.000 2.563 80 G HA2 0.245 4.202 3.960 -0.006 0.000 0.283 80 G HA3 0.245 4.202 3.960 -0.006 0.000 0.283 80 G C -0.810 174.233 174.900 0.239 0.000 1.309 80 G CA -0.440 44.828 45.100 0.280 0.000 1.022 80 G HN 0.637 nan 8.290 nan 0.000 0.501 81 R N -0.468 120.188 120.500 0.260 0.000 2.489 81 R HA 0.203 4.540 4.340 -0.006 0.000 0.287 81 R C 1.550 177.957 176.300 0.179 0.000 1.053 81 R CA 0.519 56.741 56.100 0.204 0.000 1.036 81 R CB 0.376 30.776 30.300 0.168 0.000 0.966 81 R HN 0.492 nan 8.270 nan 0.000 0.432 82 G N 3.640 112.532 108.800 0.153 0.000 2.448 82 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.218 82 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.218 82 G C 0.080 175.032 174.900 0.087 0.000 1.135 82 G CA 0.717 45.880 45.100 0.106 0.000 0.784 82 G HN 0.846 nan 8.290 nan 0.000 0.543 86 Q N 0.409 120.289 119.800 0.134 0.000 2.356 86 Q HA 0.746 5.083 4.340 -0.006 0.000 0.270 86 Q C -0.914 175.240 176.000 0.257 0.000 1.058 86 Q CA -0.996 54.794 55.803 -0.023 0.000 0.802 86 Q CB 2.505 31.245 28.738 0.004 0.000 1.303 86 Q HN 0.363 nan 8.270 nan 0.000 0.444 87 W N -0.582 120.782 121.300 0.106 0.000 3.066 87 W HA 0.691 5.354 4.660 0.006 0.000 0.330 87 W C -2.046 174.560 176.519 0.144 0.000 1.253 87 W CA -1.026 56.386 57.345 0.111 0.000 1.187 87 W CB 0.234 29.756 29.460 0.103 0.000 1.434 87 W HN 0.270 nan 8.180 nan 0.000 0.572 88 V N 2.114 122.276 119.914 0.413 0.000 2.472 88 V HA 0.397 4.514 4.120 -0.006 0.000 0.290 88 V C 0.778 177.117 176.094 0.410 0.000 1.037 88 V CA 0.263 62.764 62.300 0.336 0.000 0.908 88 V CB 1.436 33.429 31.823 0.283 0.000 0.985 88 V HN 0.832 nan 8.190 nan 0.000 0.454 89 T N -0.836 113.915 114.554 0.329 0.000 2.990 89 T HA 0.212 4.558 4.350 -0.006 0.000 0.249 89 T C 0.583 175.409 174.700 0.209 0.000 1.039 89 T CA 0.477 62.756 62.100 0.299 0.000 1.036 89 T CB 0.312 69.319 68.868 0.232 0.000 0.994 89 T HN 0.766 nan 8.240 nan 0.000 0.489 90 S N 0.484 116.308 115.700 0.206 0.000 2.607 90 S HA 0.761 5.228 4.470 -0.006 0.000 0.273 90 S C -1.577 173.168 174.600 0.241 0.000 1.148 90 S CA -1.071 57.207 58.200 0.131 0.000 0.833 90 S CB 1.947 65.189 63.200 0.069 0.000 1.130 90 S HN 0.709 nan 8.310 nan 0.000 0.470 91 Y N -1.396 118.997 120.300 0.156 0.000 2.656 91 Y HA 0.757 5.303 4.550 -0.008 0.000 0.334 91 Y C -1.332 174.678 175.900 0.184 0.000 1.179 91 Y CA -1.194 57.007 58.100 0.167 0.000 1.050 91 Y CB 0.804 39.358 38.460 0.157 0.000 1.308 91 Y HN 0.739 nan 8.280 nan 0.000 0.456 92 K N 2.041 122.697 120.400 0.427 0.000 2.166 92 K HA 0.689 5.005 4.320 -0.006 0.000 0.245 92 K C -1.404 175.479 176.600 0.471 0.000 0.967 92 K CA -0.949 55.549 56.287 0.352 0.000 0.863 92 K CB 2.246 34.871 32.500 0.209 0.000 1.107 92 K HN 0.718 nan 8.250 nan 0.000 0.436 93 L N 2.509 123.981 121.223 0.415 0.000 2.346 93 L HA 0.527 4.863 4.340 -0.006 0.000 0.276 93 L C -0.178 176.883 176.870 0.317 0.000 1.006 93 L CA -0.787 54.280 54.840 0.378 0.000 0.817 93 L CB 1.763 44.005 42.059 0.304 0.000 1.272 93 L HN 0.469 nan 8.230 nan 0.000 0.421 94 R N 2.154 122.836 120.500 0.304 0.000 2.854 94 R HA 0.752 5.088 4.340 -0.006 0.000 0.271 94 R C -1.660 174.922 176.300 0.470 0.000 0.996 94 R CA -0.865 55.411 56.100 0.294 0.000 0.961 94 R CB 2.499 32.916 30.300 0.194 0.000 1.182 94 R HN 0.546 nan 8.270 nan 0.000 0.479 95 Y N -2.902 117.534 120.300 0.227 0.000 2.624 95 Y HA 0.623 5.170 4.550 -0.006 0.000 0.334 95 Y C -1.248 174.324 175.900 -0.547 0.000 1.155 95 Y CA -0.993 57.008 58.100 -0.166 0.000 1.046 95 Y CB 1.912 40.297 38.460 -0.126 0.000 1.316 95 Y HN 0.521 nan 8.280 nan 0.000 0.457 96 T N 2.081 116.225 114.554 -0.683 0.000 2.912 96 T HA 0.419 4.765 4.350 -0.006 0.000 0.299 96 T C -0.577 173.949 174.700 -0.290 0.000 1.052 96 T CA -0.513 61.160 62.100 -0.713 0.000 0.996 96 T CB 1.573 69.600 68.868 -1.402 0.000 1.070 96 T HN 0.866 nan 8.240 nan 0.000 0.465 97 L N 3.669 124.793 121.223 -0.165 0.000 2.221 97 L HA 0.325 4.662 4.340 -0.006 0.000 0.202 97 L C 1.749 178.551 176.870 -0.114 0.000 1.074 97 L CA 1.935 56.715 54.840 -0.099 0.000 0.795 97 L CB -0.157 41.873 42.059 -0.048 0.000 0.960 97 L HN 0.847 nan 8.230 nan 0.000 0.458 98 D N -2.519 117.807 120.400 -0.123 0.000 2.350 98 D HA -0.002 4.634 4.640 -0.006 0.000 0.213 98 D C 0.420 176.671 176.300 -0.082 0.000 1.031 98 D CA 0.251 54.201 54.000 -0.083 0.000 0.861 98 D CB -0.542 40.224 40.800 -0.056 0.000 0.926 98 D HN 0.463 nan 8.370 nan 0.000 0.520 99 N N -1.641 116.968 118.700 -0.151 0.000 2.776 99 N HA -0.163 4.574 4.740 -0.006 0.000 0.250 99 N C -0.009 175.518 175.510 0.029 0.000 1.112 99 N CA 0.551 53.553 53.050 -0.080 0.000 0.733 99 N CB -0.989 37.495 38.487 -0.005 0.000 1.097 99 N HN 0.178 nan 8.380 nan 0.000 0.558 100 V N -1.243 118.668 119.914 -0.005 0.000 3.177 100 V HA 0.142 4.258 4.120 -0.006 0.000 0.219 100 V C 0.138 176.291 176.094 0.097 0.000 1.344 100 V CA 0.407 62.747 62.300 0.067 0.000 1.324 100 V CB 0.454 32.294 31.823 0.028 0.000 1.165 100 V HN 0.260 nan 8.190 nan 0.000 0.510 101 N N 0.486 119.181 118.700 -0.009 0.000 2.469 101 N HA 0.250 4.987 4.740 -0.006 0.000 0.253 101 N C -1.559 173.888 175.510 -0.106 0.000 0.970 101 N CA -0.200 52.853 53.050 0.005 0.000 0.940 101 N CB 1.287 39.759 38.487 -0.026 0.000 1.128 101 N HN 0.273 nan 8.380 nan 0.000 0.503 102 W N 1.912 123.149 121.300 -0.105 0.000 2.315 102 W HA 0.381 5.037 4.660 -0.007 0.000 0.316 102 W C 0.697 177.081 176.519 -0.226 0.000 1.211 102 W CA -0.600 56.649 57.345 -0.161 0.000 1.201 102 W CB 0.844 30.220 29.460 -0.139 0.000 1.184 102 W HN 0.132 nan 8.180 nan 0.000 0.544 103 V N 0.457 120.227 119.914 -0.240 0.000 2.815 103 V HA 0.571 4.688 4.120 -0.006 0.000 0.314 103 V C -0.325 175.588 176.094 -0.303 0.000 1.064 103 V CA -1.262 60.847 62.300 -0.319 0.000 0.952 103 V CB 1.927 33.476 31.823 -0.457 0.000 1.020 103 V HN 0.467 nan 8.190 nan 0.000 0.439 104 E N 2.920 123.029 120.200 -0.150 0.000 2.167 104 E HA 0.200 4.547 4.350 -0.006 0.000 0.284 104 E C -0.855 175.767 176.600 0.038 0.000 1.016 104 E CA -0.416 55.962 56.400 -0.037 0.000 0.817 104 E CB 1.366 31.050 29.700 -0.027 0.000 1.080 104 E HN 0.842 nan 8.360 nan 0.000 0.397 105 Y N 4.044 124.393 120.300 0.081 0.000 2.805 105 Y HA -0.157 4.389 4.550 -0.005 0.000 0.331 105 Y C 0.824 176.803 175.900 0.132 0.000 1.241 105 Y CA 0.216 58.442 58.100 0.209 0.000 1.546 105 Y CB 0.079 38.677 38.460 0.229 0.000 1.248 105 Y HN 0.638 nan 8.280 nan 0.000 0.559 106 N N 4.507 122.885 118.700 -0.537 0.000 2.688 106 N HA -0.333 4.404 4.740 -0.006 0.000 0.258 106 N C -0.419 174.940 175.510 -0.251 0.000 1.016 106 N CA 1.525 54.237 53.050 -0.563 0.000 0.747 106 N CB -1.706 36.110 38.487 -1.118 0.000 0.895 106 N HN 0.929 nan 8.380 nan 0.000 0.543 107 N N -1.219 117.403 118.700 -0.130 0.000 2.714 107 N HA -0.190 4.546 4.740 -0.006 0.000 0.250 107 N C 0.625 176.107 175.510 -0.046 0.000 1.117 107 N CA 1.308 54.316 53.050 -0.070 0.000 0.719 107 N CB -1.375 37.077 38.487 -0.058 0.000 1.081 107 N HN 0.969 nan 8.380 nan 0.000 0.557 108 G N 0.319 109.101 108.800 -0.030 0.000 2.198 108 G HA2 -0.394 3.562 3.960 -0.006 0.000 0.257 108 G HA3 -0.394 3.562 3.960 -0.006 0.000 0.257 108 G C -0.183 174.733 174.900 0.026 0.000 1.042 108 G CA 0.445 45.553 45.100 0.013 0.000 0.791 108 G HN 0.795 nan 8.290 nan 0.000 0.502 109 E N -0.074 120.133 120.200 0.011 0.000 2.652 109 E HA 0.166 4.513 4.350 -0.006 0.000 0.255 109 E C 0.796 177.442 176.600 0.077 0.000 0.952 109 E CA -0.250 56.169 56.400 0.032 0.000 0.947 109 E CB 0.143 29.851 29.700 0.013 0.000 0.912 109 E HN 0.427 nan 8.360 nan 0.000 0.489 110 I N 6.476 127.073 120.570 0.045 0.000 2.379 110 I HA 0.113 4.280 4.170 -0.006 0.000 0.290 110 I C 0.243 176.349 176.117 -0.017 0.000 1.063 110 I CA -0.245 61.073 61.300 0.030 0.000 1.351 110 I CB 0.400 38.418 38.000 0.031 0.000 1.410 110 I HN 0.477 nan 8.210 nan 0.000 0.505 111 I N 6.854 127.350 120.570 -0.123 0.000 2.385 111 I HA 0.159 4.326 4.170 -0.006 0.000 0.294 111 I C 0.223 176.182 176.117 -0.263 0.000 0.988 111 I CA -0.480 60.679 61.300 -0.236 0.000 1.265 111 I CB 0.767 38.448 38.000 -0.532 0.000 1.388 111 I HN 0.495 nan 8.210 nan 0.000 0.480 112 N N 5.090 123.718 118.700 -0.119 0.000 2.430 112 N HA 0.390 5.127 4.740 -0.006 0.000 0.265 112 N C 0.026 175.533 175.510 -0.006 0.000 1.100 112 N CA -0.035 52.991 53.050 -0.040 0.000 0.961 112 N CB 1.661 40.151 38.487 0.006 0.000 1.075 112 N HN 0.745 nan 8.380 nan 0.000 0.478 113 A N 3.442 126.307 122.820 0.076 0.000 3.515 113 A HA 0.425 4.742 4.320 -0.006 0.000 0.195 113 A C 0.148 177.841 177.584 0.181 0.000 1.726 113 A CA -0.131 52.025 52.037 0.200 0.000 1.882 113 A CB -0.129 19.097 19.000 0.378 0.000 1.472 113 A HN 0.640 nan 8.150 nan 0.000 0.476 114 N N -0.713 118.127 118.700 0.234 0.000 2.482 114 N HA 0.503 5.239 4.740 -0.006 0.000 0.279 114 N C -0.248 175.284 175.510 0.036 0.000 1.182 114 N CA -0.356 52.766 53.050 0.121 0.000 0.969 114 N CB 1.178 39.753 38.487 0.146 0.000 1.201 114 N HN 0.432 nan 8.380 nan 0.000 0.523 115 K N -0.066 120.128 120.400 -0.344 0.000 2.520 115 K HA 0.129 4.446 4.320 -0.006 0.000 0.206 115 K C -1.136 174.784 176.600 -1.134 0.000 1.122 115 K CA 0.003 56.043 56.287 -0.411 0.000 1.045 115 K CB 0.361 32.769 32.500 -0.154 0.000 0.932 115 K HN 0.749 nan 8.250 nan 0.000 0.571 116 D N -2.023 117.270 120.400 -1.846 0.000 3.024 116 D HA 0.092 4.728 4.640 -0.006 0.000 0.354 116 D C 0.304 176.037 176.300 -0.946 0.000 1.431 116 D CA -0.772 52.219 54.000 -1.682 0.000 0.842 116 D CB 0.489 40.873 40.800 -0.693 0.000 1.437 116 D HN -0.260 nan 8.370 nan 0.000 0.507 117 R N -0.989 119.275 120.500 -0.393 0.000 2.066 117 R HA 0.212 4.549 4.340 -0.006 0.000 0.224 117 R C 0.863 177.156 176.300 -0.013 0.000 1.122 117 R CA 0.887 56.969 56.100 -0.029 0.000 0.974 117 R CB -0.161 30.169 30.300 0.049 0.000 0.871 117 R HN 0.423 nan 8.270 nan 0.000 0.435 118 N N -0.372 118.294 118.700 -0.058 0.000 2.210 118 N HA 0.078 4.814 4.740 -0.006 0.000 0.203 118 N C -0.406 175.095 175.510 -0.014 0.000 1.175 118 N CA 0.097 53.141 53.050 -0.010 0.000 0.894 118 N CB 0.929 39.413 38.487 -0.005 0.000 1.041 118 N HN -0.065 nan 8.380 nan 0.000 0.506 119 S N 1.537 117.204 115.700 -0.056 0.000 2.549 119 S HA 0.252 4.718 4.470 -0.006 0.000 0.283 119 S C 0.629 175.232 174.600 0.005 0.000 1.320 119 S CA -0.157 58.020 58.200 -0.037 0.000 1.058 119 S CB 0.873 64.030 63.200 -0.073 0.000 0.882 119 S HN 0.104 nan 8.310 nan 0.000 0.498 120 I N 3.173 123.759 120.570 0.027 0.000 2.352 120 I HA 0.205 4.372 4.170 -0.006 0.000 0.290 120 I C -0.494 175.659 176.117 0.059 0.000 1.036 120 I CA -0.503 60.834 61.300 0.062 0.000 1.336 120 I CB 0.815 38.855 38.000 0.067 0.000 1.407 120 I HN 0.240 nan 8.210 nan 0.000 0.497 121 V N 5.847 125.817 119.914 0.092 0.000 2.328 121 V HA 0.273 4.389 4.120 -0.006 0.000 0.278 121 V C 0.224 176.388 176.094 0.117 0.000 1.021 121 V CA -0.361 61.997 62.300 0.095 0.000 0.838 121 V CB 1.375 33.269 31.823 0.119 0.000 0.999 121 V HN 0.716 nan 8.190 nan 0.000 0.447 122 T N 6.580 121.172 114.554 0.064 0.000 2.795 122 T HA 0.612 4.959 4.350 -0.006 0.000 0.282 122 T C -0.314 174.383 174.700 -0.006 0.000 0.980 122 T CA -0.273 61.847 62.100 0.033 0.000 1.012 122 T CB 1.006 69.857 68.868 -0.028 0.000 0.936 122 T HN 0.289 nan 8.240 nan 0.000 0.457 123 I N 3.426 123.963 120.570 -0.055 0.000 2.433 123 I HA 0.369 4.536 4.170 -0.006 0.000 0.292 123 I C 0.030 175.901 176.117 -0.409 0.000 1.001 123 I CA -0.845 60.377 61.300 -0.131 0.000 1.119 123 I CB 1.843 39.823 38.000 -0.033 0.000 1.289 123 I HN 0.605 nan 8.210 nan 0.000 0.438 124 N N 5.085 123.608 118.700 -0.296 0.000 2.509 124 N HA 0.526 5.262 4.740 -0.006 0.000 0.287 124 N C -1.287 174.075 175.510 -0.246 0.000 1.121 124 N CA -0.244 52.612 53.050 -0.323 0.000 0.977 124 N CB 1.043 39.467 38.487 -0.106 0.000 1.167 124 N HN 0.231 nan 8.380 nan 0.000 0.476 125 F N 0.895 120.898 119.950 0.088 0.000 2.434 125 F HA 0.407 4.932 4.527 -0.003 0.000 0.355 125 F C -0.046 175.816 175.800 0.104 0.000 1.115 125 F CA -0.913 57.154 58.000 0.111 0.000 1.010 125 F CB 0.569 39.611 39.000 0.070 0.000 1.234 125 F HN 0.397 nan 8.300 nan 0.000 0.439 126 N N 4.494 123.365 118.700 0.285 0.000 2.533 126 N HA 0.401 5.137 4.740 -0.006 0.000 0.289 126 N C -2.676 172.934 175.510 0.167 0.000 1.103 126 N CA -1.278 51.882 53.050 0.183 0.000 0.877 126 N CB 2.022 40.580 38.487 0.118 0.000 1.419 126 N HN 0.317 nan 8.380 nan 0.000 0.517 127 P HA 0.384 nan 4.420 nan 0.000 0.274 127 P C -2.835 174.570 177.300 0.175 0.000 1.246 127 P CA -0.910 62.273 63.100 0.138 0.000 0.795 127 P CB -0.168 31.596 31.700 0.106 0.000 1.006 128 P HA 0.057 nan 4.420 nan 0.000 0.266 128 P C -0.106 177.219 177.300 0.042 0.000 1.193 128 P CA 0.488 63.694 63.100 0.177 0.000 0.770 128 P CB 0.193 32.018 31.700 0.208 0.000 0.836 129 I N 2.651 123.175 120.570 -0.077 0.000 2.416 129 I HA 0.123 4.290 4.170 -0.006 0.000 0.288 129 I C 1.095 177.052 176.117 -0.267 0.000 1.051 129 I CA 0.065 61.141 61.300 -0.372 0.000 1.375 129 I CB 0.299 37.847 38.000 -0.752 0.000 1.407 129 I HN 0.119 nan 8.210 nan 0.000 0.516 130 K N 6.361 126.565 120.400 -0.327 0.000 2.347 130 K HA 0.719 5.035 4.320 -0.006 0.000 0.262 130 K C -0.999 175.455 176.600 -0.243 0.000 1.052 130 K CA -0.265 55.799 56.287 -0.372 0.000 0.946 130 K CB 1.164 33.467 32.500 -0.329 0.000 1.220 130 K HN 0.776 nan 8.250 nan 0.000 0.450 131 A N 3.035 125.740 122.820 -0.192 0.000 2.594 131 A HA 0.451 4.768 4.320 -0.006 0.000 0.291 131 A C 0.031 177.590 177.584 -0.042 0.000 1.105 131 A CA -0.736 51.268 52.037 -0.055 0.000 0.694 131 A CB 1.399 20.423 19.000 0.041 0.000 1.291 131 A HN 0.779 nan 8.150 nan 0.000 0.410 132 R N -0.177 120.296 120.500 -0.045 0.000 2.156 132 R HA 0.267 4.604 4.340 -0.006 0.000 0.207 132 R C -0.194 176.134 176.300 0.046 0.000 1.040 132 R CA 1.018 57.105 56.100 -0.022 0.000 1.013 132 R CB 0.266 30.537 30.300 -0.048 0.000 0.931 132 R HN 0.583 nan 8.270 nan 0.000 0.465 133 S N -0.011 115.688 115.700 -0.002 0.000 2.541 133 S HA 0.524 4.990 4.470 -0.006 0.000 0.280 133 S C -1.145 173.473 174.600 0.029 0.000 1.112 133 S CA -0.667 57.562 58.200 0.048 0.000 0.925 133 S CB 2.561 65.796 63.200 0.058 0.000 1.067 133 S HN 0.167 nan 8.310 nan 0.000 0.479 134 I N 1.278 121.938 120.570 0.149 0.000 2.894 134 I HA 0.839 5.005 4.170 -0.006 0.000 0.302 134 I C -1.714 174.585 176.117 0.302 0.000 1.188 134 I CA -0.788 60.611 61.300 0.165 0.000 1.014 134 I CB 1.852 39.748 38.000 -0.174 0.000 1.242 134 I HN 0.776 nan 8.210 nan 0.000 0.430 135 A N 7.056 130.089 122.820 0.355 0.000 2.402 135 A HA 0.564 4.881 4.320 -0.006 0.000 0.291 135 A C -1.331 176.409 177.584 0.261 0.000 1.051 135 A CA -0.422 51.781 52.037 0.277 0.000 0.716 135 A CB 1.197 20.331 19.000 0.225 0.000 1.223 135 A HN 0.733 nan 8.150 nan 0.000 0.425 136 I N 2.814 123.401 120.570 0.027 0.000 2.371 136 I HA 0.335 4.501 4.170 -0.006 0.000 0.290 136 I C -0.546 175.551 176.117 -0.033 0.000 1.028 136 I CA -0.170 61.076 61.300 -0.090 0.000 1.345 136 I CB 0.337 37.994 38.000 -0.572 0.000 1.407 136 I HN 0.675 nan 8.210 nan 0.000 0.501 137 H N 7.699 126.829 119.070 0.100 0.000 2.645 137 H HA 0.317 4.870 4.556 -0.006 0.000 0.257 137 H C -2.423 173.031 175.328 0.211 0.000 1.269 137 H CA -1.690 54.454 56.048 0.161 0.000 1.409 137 H CB 0.913 30.767 29.762 0.152 0.000 1.434 137 H HN 0.398 nan 8.280 nan 0.000 0.505 138 P HA -0.066 nan 4.420 nan 0.000 0.261 138 P C 0.756 178.207 177.300 0.251 0.000 1.183 138 P CA 0.309 63.564 63.100 0.259 0.000 0.761 138 P CB 1.133 32.940 31.700 0.178 0.000 0.785 139 Q N 1.034 120.987 119.800 0.254 0.000 2.387 139 Q HA 0.082 4.418 4.340 -0.006 0.000 0.208 139 Q C 0.818 176.932 176.000 0.191 0.000 0.935 139 Q CA 1.368 57.290 55.803 0.199 0.000 0.891 139 Q CB -0.111 28.722 28.738 0.157 0.000 1.007 139 Q HN 0.555 nan 8.270 nan 0.000 0.548 140 T N -1.137 113.528 114.554 0.185 0.000 2.916 140 T HA 0.666 5.012 4.350 -0.006 0.000 0.292 140 T C -0.724 174.088 174.700 0.186 0.000 1.055 140 T CA -0.825 61.336 62.100 0.102 0.000 1.009 140 T CB 1.734 70.608 68.868 0.009 0.000 1.118 140 T HN 0.182 nan 8.240 nan 0.000 0.497 141 Y N -0.979 119.307 120.300 -0.023 0.000 2.609 141 Y HA 0.614 5.160 4.550 -0.007 0.000 0.336 141 Y C -0.923 174.865 175.900 -0.186 0.000 1.129 141 Y CA -1.370 56.684 58.100 -0.076 0.000 1.040 141 Y CB 1.309 39.702 38.460 -0.112 0.000 1.310 141 Y HN 0.713 nan 8.280 nan 0.000 0.460 142 N N 2.729 121.276 118.700 -0.256 0.000 2.420 142 N HA 0.172 4.908 4.740 -0.006 0.000 0.249 142 N C -0.311 174.976 175.510 -0.373 0.000 1.033 142 N CA 0.320 53.034 53.050 -0.560 0.000 0.944 142 N CB 0.295 37.971 38.487 -1.352 0.000 1.113 142 N HN 0.945 nan 8.380 nan 0.000 0.502 143 N N 1.488 120.087 118.700 -0.168 0.000 2.626 143 N HA -0.289 4.448 4.740 -0.006 0.000 0.225 143 N C -0.513 175.118 175.510 0.201 0.000 0.854 143 N CA 1.784 54.825 53.050 -0.014 0.000 1.911 143 N CB -0.892 37.522 38.487 -0.122 0.000 0.892 143 N HN 0.880 nan 8.380 nan 0.000 0.558 144 H N -1.185 117.915 119.070 0.050 0.000 3.140 144 H HA 0.466 5.018 4.556 -0.007 0.000 0.336 144 H C -0.895 174.238 175.328 -0.325 0.000 1.142 144 H CA -0.568 55.353 56.048 -0.211 0.000 1.308 144 H CB 0.683 30.297 29.762 -0.247 0.000 1.970 144 H HN 0.033 nan 8.280 nan 0.000 0.521 145 I N 4.056 124.056 120.570 -0.950 0.000 2.573 145 I HA 0.109 4.275 4.170 -0.006 0.000 0.295 145 I C -0.300 175.575 176.117 -0.404 0.000 1.141 145 I CA 0.923 61.848 61.300 -0.625 0.000 1.364 145 I CB -0.264 37.284 38.000 -0.752 0.000 1.447 145 I HN 0.361 nan 8.210 nan 0.000 0.571 146 S N 6.868 122.489 115.700 -0.132 0.000 2.575 146 S HA 0.784 5.251 4.470 -0.006 0.000 0.278 146 S C -0.796 173.868 174.600 0.106 0.000 1.139 146 S CA -0.649 57.525 58.200 -0.044 0.000 0.954 146 S CB 2.124 65.343 63.200 0.031 0.000 1.054 146 S HN 0.454 nan 8.310 nan 0.000 0.483 147 L N 0.784 122.103 121.223 0.160 0.000 2.540 147 L HA 0.810 5.146 4.340 -0.006 0.000 0.256 147 L C -1.084 175.920 176.870 0.223 0.000 1.001 147 L CA -0.825 54.130 54.840 0.192 0.000 0.843 147 L CB 1.503 43.636 42.059 0.125 0.000 1.436 147 L HN 0.528 nan 8.230 nan 0.000 0.410 148 R N 0.946 121.590 120.500 0.240 0.000 2.854 148 R HA 0.871 5.207 4.340 -0.006 0.000 0.271 148 R C -1.620 174.923 176.300 0.405 0.000 0.996 148 R CA -0.473 55.819 56.100 0.320 0.000 0.961 148 R CB 2.149 32.621 30.300 0.287 0.000 1.182 148 R HN 0.850 nan 8.270 nan 0.000 0.479 149 W N 0.071 121.403 121.300 0.054 0.000 2.959 149 W HA 0.634 5.288 4.660 -0.009 0.000 0.358 149 W C -1.793 174.710 176.519 -0.027 0.000 1.228 149 W CA -0.985 56.368 57.345 0.013 0.000 1.183 149 W CB 0.617 30.054 29.460 -0.039 0.000 1.467 149 W HN 0.524 nan 8.180 nan 0.000 0.578 150 E N 0.838 120.955 120.200 -0.138 0.000 2.343 150 E HA 0.675 5.021 4.350 -0.006 0.000 0.278 150 E C -2.123 174.121 176.600 -0.594 0.000 0.910 150 E CA -0.598 55.503 56.400 -0.497 0.000 0.757 150 E CB 1.982 31.437 29.700 -0.408 0.000 1.218 150 E HN 0.530 nan 8.360 nan 0.000 0.435 151 L N 3.848 124.627 121.223 -0.740 0.000 2.329 151 L HA 0.557 4.893 4.340 -0.006 0.000 0.279 151 L C -0.941 175.658 176.870 -0.452 0.000 1.014 151 L CA -0.928 53.640 54.840 -0.453 0.000 0.814 151 L CB 1.046 42.857 42.059 -0.415 0.000 1.257 151 L HN 0.572 nan 8.230 nan 0.000 0.424 152 Y N 1.704 122.094 120.300 0.149 0.000 2.364 152 Y HA 0.726 5.271 4.550 -0.008 0.000 0.340 152 Y C 0.223 176.241 175.900 0.196 0.000 0.975 152 Y CA -0.664 57.511 58.100 0.126 0.000 1.089 152 Y CB 2.004 40.496 38.460 0.054 0.000 1.192 152 Y HN 0.577 nan 8.280 nan 0.000 0.454 153 A N 3.196 126.137 122.820 0.202 0.000 2.423 153 A HA 0.757 5.074 4.320 -0.006 0.000 0.304 153 A C -1.032 176.575 177.584 0.039 0.000 1.104 153 A CA -0.934 51.131 52.037 0.047 0.000 0.757 153 A CB 1.096 19.978 19.000 -0.196 0.000 1.313 153 A HN 0.798 nan 8.150 nan 0.000 0.423 154 L N 1.620 122.851 121.223 0.014 0.000 2.483 154 L HA 0.219 4.555 4.340 -0.006 0.000 0.276 154 L C -1.787 175.062 176.870 -0.034 0.000 1.213 154 L CA -1.230 53.603 54.840 -0.012 0.000 0.843 154 L CB 0.214 42.243 42.059 -0.050 0.000 1.107 154 L HN 0.493 nan 8.230 nan 0.000 0.487 155 P HA 0.081 nan 4.420 nan 0.000 0.274 155 P C -0.777 176.487 177.300 -0.061 0.000 1.237 155 P CA -0.502 62.571 63.100 -0.046 0.000 0.793 155 P CB 0.463 32.135 31.700 -0.048 0.000 0.977 156 V N 2.957 122.843 119.914 -0.046 0.000 2.493 156 V HA -0.032 4.085 4.120 -0.006 0.000 0.292 156 V C 1.095 177.145 176.094 -0.073 0.000 1.016 156 V CA 0.123 62.400 62.300 -0.038 0.000 1.097 156 V CB -0.773 31.043 31.823 -0.012 0.000 0.947 156 V HN 0.414 nan 8.190 nan 0.000 0.479 157 K N 3.715 124.055 120.400 -0.099 0.000 2.451 157 K HA 0.051 4.368 4.320 -0.006 0.000 0.280 157 K C 1.514 178.044 176.600 -0.116 0.000 1.020 157 K CA 0.602 56.749 56.287 -0.232 0.000 1.008 157 K CB 0.884 33.135 32.500 -0.414 0.000 0.917 157 K HN 0.917 nan 8.250 nan 0.000 0.478 158 S N 2.112 117.713 115.700 -0.165 0.000 2.474 158 S HA -0.157 4.309 4.470 -0.006 0.000 0.235 158 S C 1.434 176.081 174.600 0.079 0.000 0.997 158 S CA 0.549 58.723 58.200 -0.043 0.000 0.949 158 S CB -0.427 62.723 63.200 -0.083 0.000 0.766 158 S HN 0.625 nan 8.310 nan 0.000 0.517 159 Y N 3.293 123.553 120.300 -0.067 0.000 2.477 159 Y HA 0.490 5.037 4.550 -0.005 0.000 0.303 159 Y C 0.184 176.169 175.900 0.141 0.000 1.202 159 Y CA -1.407 56.660 58.100 -0.055 0.000 1.282 159 Y CB -1.855 36.502 38.460 -0.171 0.000 1.071 159 Y HN 0.360 nan 8.280 nan 0.000 0.510 160 S N -0.664 115.310 115.700 0.456 0.000 2.568 160 S HA 0.446 4.912 4.470 -0.006 0.000 0.302 160 S C -0.290 174.412 174.600 0.169 0.000 1.082 160 S CA -0.797 57.565 58.200 0.270 0.000 1.009 160 S CB 1.142 64.491 63.200 0.248 0.000 1.069 160 S HN 0.353 nan 8.310 nan 0.000 0.500 161 N N 0.505 119.264 118.700 0.098 0.000 2.714 161 N HA -0.107 4.629 4.740 -0.006 0.000 0.252 161 N C -2.638 172.893 175.510 0.035 0.000 1.014 161 N CA 0.907 53.988 53.050 0.052 0.000 0.735 161 N CB -1.430 37.084 38.487 0.044 0.000 0.924 161 N HN 0.648 nan 8.380 nan 0.000 0.540 162 P HA 0.212 nan 4.420 nan 0.000 0.278 162 P C -0.071 177.155 177.300 -0.123 0.000 1.238 162 P CA -0.191 62.836 63.100 -0.122 0.000 0.794 162 P CB 1.086 32.566 31.700 -0.368 0.000 0.955 163 S N 0.246 115.879 115.700 -0.110 0.000 2.593 163 S HA 0.378 4.844 4.470 -0.006 0.000 0.269 163 S C 0.115 174.699 174.600 -0.028 0.000 1.334 163 S CA -0.343 57.851 58.200 -0.010 0.000 1.015 163 S CB 0.364 63.637 63.200 0.122 0.000 0.912 163 S HN 0.289 nan 8.310 nan 0.000 0.541 164 V N 2.187 122.126 119.914 0.041 0.000 2.971 164 V HA 0.504 4.621 4.120 -0.006 0.000 0.309 164 V C -0.764 175.364 176.094 0.056 0.000 1.130 164 V CA -0.743 61.575 62.300 0.030 0.000 0.964 164 V CB 2.149 33.951 31.823 -0.036 0.000 1.029 164 V HN 0.831 nan 8.190 nan 0.000 0.427 165 Q N 1.528 121.378 119.800 0.083 0.000 2.379 165 Q HA 0.822 5.158 4.340 -0.006 0.000 0.278 165 Q C -1.475 174.524 176.000 -0.001 0.000 1.068 165 Q CA -0.726 55.083 55.803 0.010 0.000 0.816 165 Q CB 3.174 31.864 28.738 -0.080 0.000 1.387 165 Q HN 0.769 nan 8.270 nan 0.000 0.413 166 V N -2.181 117.658 119.914 -0.125 0.000 3.130 166 V HA 1.067 5.183 4.120 -0.006 0.000 0.310 166 V C -0.296 175.465 176.094 -0.555 0.000 1.158 166 V CA -0.169 61.905 62.300 -0.376 0.000 1.029 166 V CB 1.798 33.498 31.823 -0.205 0.000 1.057 166 V HN 0.945 nan 8.190 nan 0.000 0.436 167 G N 1.572 109.862 108.800 -0.849 0.000 2.321 167 G HA2 0.599 4.555 3.960 -0.006 0.000 0.296 167 G HA3 0.599 4.555 3.960 -0.006 0.000 0.296 167 G C -1.538 173.246 174.900 -0.193 0.000 1.287 167 G CA -0.066 44.771 45.100 -0.438 0.000 0.846 167 G HN 1.555 nan 8.290 nan 0.000 0.508 168 E N -2.174 118.133 120.200 0.177 0.000 2.393 168 E HA 0.769 5.115 4.350 -0.006 0.000 0.273 168 E C -1.782 175.027 176.600 0.348 0.000 0.918 168 E CA -1.236 55.326 56.400 0.271 0.000 0.773 168 E CB 2.887 32.675 29.700 0.147 0.000 1.275 168 E HN 1.378 nan 8.360 nan 0.000 0.451 169 V N 0.894 121.025 119.914 0.362 0.000 2.852 169 V HA 0.546 4.662 4.120 -0.006 0.000 0.300 169 V C -1.659 174.685 176.094 0.417 0.000 1.205 169 V CA -0.199 62.308 62.300 0.346 0.000 0.940 169 V CB 2.171 34.191 31.823 0.327 0.000 1.047 169 V HN 0.846 nan 8.190 nan 0.000 0.429 170 S N 5.082 120.928 115.700 0.244 0.000 2.638 170 S HA 0.626 5.092 4.470 -0.006 0.000 0.302 170 S C 0.928 175.386 174.600 -0.238 0.000 1.096 170 S CA -0.633 57.599 58.200 0.053 0.000 0.953 170 S CB 1.927 65.116 63.200 -0.019 0.000 1.107 170 S HN 0.697 nan 8.310 nan 0.000 0.503 171 I N 1.235 121.420 120.570 -0.641 0.000 2.202 171 I HA -0.004 4.162 4.170 -0.006 0.000 0.242 171 I C 2.030 177.968 176.117 -0.297 0.000 1.091 171 I CA 1.230 62.141 61.300 -0.649 0.000 1.368 171 I CB -0.700 36.897 38.000 -0.671 0.000 1.058 171 I HN 0.969 nan 8.210 nan 0.000 0.410 172 G N 1.569 110.234 108.800 -0.226 0.000 2.189 172 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.267 172 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.267 172 G C -0.090 174.720 174.900 -0.150 0.000 0.975 172 G CA 0.769 45.785 45.100 -0.140 0.000 0.644 172 G HN 0.618 nan 8.290 nan 0.000 0.537 173 D N -3.360 116.919 120.400 -0.202 0.000 2.779 173 D HA 0.446 5.082 4.640 -0.006 0.000 0.331 173 D C 0.652 176.784 176.300 -0.280 0.000 1.331 173 D CA -1.022 52.850 54.000 -0.214 0.000 0.866 173 D CB -0.099 40.614 40.800 -0.146 0.000 1.409 173 D HN -0.127 nan 8.370 nan 0.000 0.486 174 R N 0.078 120.413 120.500 -0.275 0.000 2.363 174 R HA 0.242 4.579 4.340 -0.006 0.000 0.236 174 R C 1.140 177.341 176.300 -0.166 0.000 0.966 174 R CA -0.055 55.870 56.100 -0.292 0.000 1.100 174 R CB -0.793 29.334 30.300 -0.289 0.000 1.125 174 R HN 0.412 nan 8.270 nan 0.000 0.514 175 S N 1.068 116.684 115.700 -0.139 0.000 2.389 175 S HA -0.108 4.358 4.470 -0.006 0.000 0.231 175 S C 1.481 176.053 174.600 -0.047 0.000 1.052 175 S CA 1.165 59.316 58.200 -0.082 0.000 1.053 175 S CB 0.016 63.169 63.200 -0.079 0.000 0.886 175 S HN 0.354 nan 8.310 nan 0.000 0.456 176 L N 0.922 122.115 121.223 -0.050 0.000 2.818 176 L HA 0.262 4.599 4.340 -0.006 0.000 0.243 176 L C 0.927 177.803 176.870 0.009 0.000 1.185 176 L CA -0.017 54.826 54.840 0.006 0.000 0.988 176 L CB -0.102 41.982 42.059 0.042 0.000 1.292 176 L HN 0.142 nan 8.230 nan 0.000 0.519 177 N N 0.247 118.932 118.700 -0.025 0.000 2.314 177 N HA -0.001 4.736 4.740 -0.006 0.000 0.200 177 N C 0.009 175.521 175.510 0.004 0.000 1.135 177 N CA 0.071 53.119 53.050 -0.004 0.000 0.835 177 N CB 0.451 38.910 38.487 -0.046 0.000 0.989 177 N HN 0.362 nan 8.380 nan 0.000 0.478 178 S N -3.160 112.543 115.700 0.005 0.000 2.683 178 S HA 0.743 5.209 4.470 -0.006 0.000 0.269 178 S C -0.029 174.580 174.600 0.016 0.000 1.165 178 S CA -0.347 57.856 58.200 0.005 0.000 0.840 178 S CB 1.060 64.257 63.200 -0.006 0.000 1.169 178 S HN 0.419 nan 8.310 nan 0.000 0.490 179 G N 0.089 108.898 108.800 0.015 0.000 2.796 179 G HA2 0.342 4.299 3.960 -0.006 0.000 0.571 179 G HA3 0.342 4.299 3.960 -0.006 0.000 0.571 179 G C -0.243 174.677 174.900 0.033 0.000 1.370 179 G CA 0.149 45.264 45.100 0.024 0.000 0.856 179 G HN 2.285 nan 8.290 nan 0.000 0.538 180 T N -1.953 112.625 114.554 0.041 0.000 2.916 180 T HA 0.985 5.331 4.350 -0.006 0.000 0.292 180 T C 1.127 175.868 174.700 0.070 0.000 1.064 180 T CA 0.695 62.824 62.100 0.048 0.000 1.011 180 T CB 1.602 70.493 68.868 0.039 0.000 1.152 180 T HN 2.956 nan 8.240 nan 0.000 0.510 181 G N 1.000 109.852 108.800 0.088 0.000 2.693 181 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.226 181 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.226 181 G C -0.160 174.842 174.900 0.170 0.000 1.354 181 G CA -0.447 44.725 45.100 0.121 0.000 0.873 181 G HN 1.321 nan 8.290 nan 0.000 0.562 182 S N 0.932 116.741 115.700 0.182 0.000 2.509 182 S HA 0.423 4.889 4.470 -0.006 0.000 0.287 182 S C 0.764 175.455 174.600 0.151 0.000 1.248 182 S CA 0.422 58.742 58.200 0.200 0.000 1.089 182 S CB 0.291 63.562 63.200 0.119 0.000 0.900 182 S HN 0.655 nan 8.310 nan 0.000 0.496 183 R N 1.417 122.026 120.500 0.181 0.000 2.803 183 R HA 0.685 5.022 4.340 -0.006 0.000 0.276 183 R C -0.495 175.895 176.300 0.151 0.000 0.978 183 R CA -0.728 55.455 56.100 0.139 0.000 0.939 183 R CB 1.997 32.370 30.300 0.123 0.000 1.179 183 R HN 0.658 nan 8.270 nan 0.000 0.472 184 T N -0.738 113.887 114.554 0.117 0.000 2.933 184 T HA 0.635 4.982 4.350 -0.006 0.000 0.305 184 T C -0.958 173.805 174.700 0.106 0.000 1.092 184 T CA -0.751 61.423 62.100 0.124 0.000 1.008 184 T CB 1.444 70.364 68.868 0.087 0.000 1.102 184 T HN 0.406 nan 8.240 nan 0.000 0.469 185 I N 2.074 122.729 120.570 0.142 0.000 2.647 185 I HA 0.751 4.918 4.170 -0.006 0.000 0.295 185 I C -1.483 174.721 176.117 0.144 0.000 1.078 185 I CA -0.986 60.378 61.300 0.106 0.000 1.048 185 I CB 2.212 40.250 38.000 0.063 0.000 1.239 185 I HN 0.684 nan 8.210 nan 0.000 0.421 186 V N 7.331 127.262 119.914 0.028 0.000 2.448 186 V HA 0.625 4.741 4.120 -0.006 0.000 0.295 186 V C -0.348 175.618 176.094 -0.214 0.000 1.025 186 V CA -0.716 61.528 62.300 -0.094 0.000 0.859 186 V CB 1.503 33.207 31.823 -0.199 0.000 0.988 186 V HN 0.554 nan 8.190 nan 0.000 0.431 187 R N 3.594 124.006 120.500 -0.147 0.000 2.310 187 R HA 0.409 4.745 4.340 -0.006 0.000 0.324 187 R C -0.507 175.567 176.300 -0.376 0.000 0.955 187 R CA -0.600 55.390 56.100 -0.184 0.000 0.830 187 R CB 1.090 31.451 30.300 0.101 0.000 1.154 187 R HN 0.730 nan 8.270 nan 0.000 0.458 188 H N 2.291 121.276 119.070 -0.142 0.000 2.819 188 H HA 0.152 4.705 4.556 -0.006 0.000 0.303 188 H C 0.125 175.256 175.328 -0.328 0.000 1.058 188 H CA -0.120 55.783 56.048 -0.241 0.000 1.471 188 H CB 0.891 30.557 29.762 -0.160 0.000 1.480 188 H HN 0.106 nan 8.280 nan 0.000 0.517 189 V N 4.519 124.126 119.914 -0.510 0.000 2.435 189 V HA 0.181 4.297 4.120 -0.006 0.000 0.290 189 V C 0.455 176.250 176.094 -0.498 0.000 1.030 189 V CA -0.826 61.140 62.300 -0.556 0.000 0.881 189 V CB 1.980 33.251 31.823 -0.919 0.000 0.983 189 V HN 0.612 nan 8.190 nan 0.000 0.445 190 K N 3.530 123.769 120.400 -0.269 0.000 2.235 190 K HA 0.510 4.826 4.320 -0.006 0.000 0.266 190 K C -1.020 175.532 176.600 -0.079 0.000 0.980 190 K CA -0.626 55.535 56.287 -0.210 0.000 0.849 190 K CB 0.845 33.294 32.500 -0.085 0.000 1.098 190 K HN 0.441 nan 8.250 nan 0.000 0.445 191 F N 4.666 124.675 119.950 0.098 0.000 2.529 191 F HA 0.107 4.631 4.527 -0.006 0.000 0.365 191 F C -1.165 174.657 175.800 0.037 0.000 1.102 191 F CA -1.869 56.202 58.000 0.119 0.000 1.271 191 F CB 0.094 39.140 39.000 0.076 0.000 1.120 191 F HN 0.544 nan 8.300 nan 0.000 0.579 192 P HA -0.150 nan 4.420 nan 0.000 0.216 192 P C -0.164 177.162 177.300 0.043 0.000 1.157 192 P CA 1.339 64.500 63.100 0.101 0.000 0.880 192 P CB 0.158 31.898 31.700 0.066 0.000 0.791 193 V N -0.835 119.068 119.914 -0.018 0.000 2.680 193 V HA 0.215 4.332 4.120 -0.006 0.000 0.309 193 V C 0.094 176.117 176.094 -0.119 0.000 1.052 193 V CA -1.214 61.037 62.300 -0.081 0.000 0.908 193 V CB 1.871 33.609 31.823 -0.142 0.000 1.001 193 V HN -0.049 nan 8.190 nan 0.000 0.431 194 E N 2.664 122.844 120.200 -0.033 0.000 2.344 194 E HA 0.262 4.609 4.350 -0.006 0.000 0.270 194 E C -0.952 175.628 176.600 -0.034 0.000 1.021 194 E CA -0.312 56.111 56.400 0.039 0.000 0.887 194 E CB 0.536 30.284 29.700 0.080 0.000 0.997 194 E HN 0.426 nan 8.360 nan 0.000 0.429 195 F N 3.171 123.176 119.950 0.092 0.000 2.390 195 F HA 0.127 4.651 4.527 -0.006 0.000 0.307 195 F C 1.222 177.042 175.800 0.033 0.000 1.227 195 F CA -0.215 57.796 58.000 0.019 0.000 1.179 195 F CB 0.476 39.464 39.000 -0.021 0.000 1.280 195 F HN 0.509 nan 8.300 nan 0.000 0.548 196 L N -0.258 121.127 121.223 0.271 0.000 2.298 196 L HA 0.116 4.453 4.340 -0.006 0.000 0.209 196 L C 0.637 177.577 176.870 0.116 0.000 1.084 196 L CA 0.370 55.298 54.840 0.148 0.000 0.816 196 L CB -0.236 41.883 42.059 0.101 0.000 0.967 196 L HN 0.625 nan 8.230 nan 0.000 0.460 197 S N -1.752 114.008 115.700 0.100 0.000 2.709 197 S HA 0.541 5.008 4.470 -0.006 0.000 0.302 197 S C -0.444 174.160 174.600 0.006 0.000 1.127 197 S CA -0.811 57.420 58.200 0.051 0.000 0.905 197 S CB 1.911 65.125 63.200 0.023 0.000 1.151 197 S HN -0.200 nan 8.310 nan 0.000 0.510 198 V N 3.643 123.556 119.914 -0.002 0.000 2.479 198 V HA 0.343 4.460 4.120 -0.006 0.000 0.281 198 V C -1.671 174.333 176.094 -0.152 0.000 1.031 198 V CA -0.923 61.366 62.300 -0.018 0.000 1.038 198 V CB 0.201 32.041 31.823 0.028 0.000 0.981 198 V HN 0.810 nan 8.190 nan 0.000 0.478 199 P HA 0.456 nan 4.420 nan 0.000 0.280 199 P C -0.712 176.467 177.300 -0.203 0.000 1.272 199 P CA -0.643 62.174 63.100 -0.471 0.000 0.819 199 P CB 1.237 32.340 31.700 -0.994 0.000 1.122 200 I N -1.626 118.847 120.570 -0.162 0.000 2.612 200 I HA 0.481 4.647 4.170 -0.006 0.000 0.295 200 I C -0.497 175.537 176.117 -0.139 0.000 1.011 200 I CA -0.811 60.439 61.300 -0.084 0.000 1.326 200 I CB 0.620 38.633 38.000 0.021 0.000 1.427 200 I HN -0.024 nan 8.210 nan 0.000 0.537 201 V N 4.276 124.094 119.914 -0.159 0.000 2.407 201 V HA 0.512 4.629 4.120 -0.006 0.000 0.291 201 V C 0.032 176.026 176.094 -0.168 0.000 1.018 201 V CA -0.400 61.757 62.300 -0.238 0.000 0.842 201 V CB 0.883 32.332 31.823 -0.623 0.000 0.996 201 V HN 0.945 nan 8.190 nan 0.000 0.426 202 S N 5.910 121.573 115.700 -0.061 0.000 2.525 202 S HA 0.853 5.319 4.470 -0.006 0.000 0.290 202 S C -0.515 174.115 174.600 0.050 0.000 1.152 202 S CA -0.565 57.630 58.200 -0.009 0.000 1.072 202 S CB 0.876 64.087 63.200 0.018 0.000 1.027 202 S HN 0.706 nan 8.310 nan 0.000 0.500 203 I N 0.693 121.301 120.570 0.063 0.000 2.934 203 I HA 0.986 5.152 4.170 -0.006 0.000 0.306 203 I C -0.196 176.071 176.117 0.251 0.000 1.110 203 I CA -1.138 60.258 61.300 0.159 0.000 1.019 203 I CB 2.101 40.124 38.000 0.038 0.000 1.227 203 I HN 0.728 nan 8.210 nan 0.000 0.434 204 G N 2.190 111.220 108.800 0.383 0.000 2.731 204 G HA2 0.455 4.412 3.960 -0.006 0.000 0.298 204 G HA3 0.455 4.412 3.960 -0.006 0.000 0.298 204 G C -1.521 173.604 174.900 0.375 0.000 1.424 204 G CA -0.573 44.755 45.100 0.380 0.000 1.029 204 G HN 0.891 nan 8.290 nan 0.000 0.518 205 C N 2.155 121.578 119.300 0.205 0.000 2.632 205 C HA 0.480 4.936 4.460 -0.006 0.000 0.415 205 C C 1.500 176.378 174.990 -0.186 0.000 1.332 205 C CA -0.231 58.560 59.018 -0.378 0.000 1.874 205 C CB -0.327 27.165 27.740 -0.414 0.000 2.596 205 C HN 0.814 nan 8.230 nan 0.000 0.590 206 K N 3.552 123.810 120.400 -0.237 0.000 2.447 206 K HA 0.294 4.611 4.320 -0.006 0.000 0.205 206 K C -0.045 176.464 176.600 -0.152 0.000 1.059 206 K CA -0.194 56.019 56.287 -0.123 0.000 1.065 206 K CB 0.350 32.821 32.500 -0.048 0.000 0.885 206 K HN 0.547 nan 8.250 nan 0.000 0.545 207 K N 1.495 121.739 120.400 -0.259 0.000 2.589 207 K HA 0.219 4.536 4.320 -0.006 0.000 0.253 207 K C -1.878 174.514 176.600 -0.347 0.000 0.974 207 K CA -0.522 55.627 56.287 -0.229 0.000 0.835 207 K CB 2.394 34.798 32.500 -0.160 0.000 1.272 207 K HN -0.032 nan 8.250 nan 0.000 0.444 208 V N 3.009 122.751 119.914 -0.286 0.000 2.459 208 V HA 0.355 4.471 4.120 -0.006 0.000 0.295 208 V C -0.735 175.259 176.094 -0.168 0.000 1.029 208 V CA -0.608 61.496 62.300 -0.326 0.000 0.874 208 V CB 1.654 33.301 31.823 -0.293 0.000 0.985 208 V HN 0.727 nan 8.190 nan 0.000 0.438 209 D N 3.638 123.959 120.400 -0.131 0.000 2.363 209 D HA 0.678 5.315 4.640 -0.006 0.000 0.258 209 D C -0.570 175.734 176.300 0.007 0.000 1.259 209 D CA 0.069 54.035 54.000 -0.055 0.000 0.921 209 D CB 1.425 42.218 40.800 -0.011 0.000 1.201 209 D HN 0.787 nan 8.370 nan 0.000 0.524 210 A N 2.741 125.566 122.820 0.009 0.000 2.556 210 A HA 0.613 4.930 4.320 -0.006 0.000 0.294 210 A C -1.507 176.127 177.584 0.084 0.000 1.091 210 A CA -0.740 51.340 52.037 0.071 0.000 0.704 210 A CB 1.355 20.401 19.000 0.077 0.000 1.300 210 A HN 0.551 nan 8.150 nan 0.000 0.406 211 H N 0.407 119.494 119.070 0.028 0.000 2.457 211 H HA 0.579 5.132 4.556 -0.006 0.000 0.335 211 H C 0.822 176.154 175.328 0.008 0.000 1.115 211 H CA 0.706 56.761 56.048 0.012 0.000 1.219 211 H CB 1.310 31.079 29.762 0.013 0.000 1.471 211 H HN 0.848 nan 8.280 nan 0.000 0.491 212 T N 1.135 115.584 114.554 -0.175 0.000 2.802 212 T HA 0.069 4.416 4.350 -0.006 0.000 0.305 212 T C 0.029 174.769 174.700 0.066 0.000 1.053 212 T CA -0.753 61.312 62.100 -0.058 0.000 1.058 212 T CB 0.777 69.581 68.868 -0.107 0.000 0.988 212 T HN 0.621 nan 8.240 nan 0.000 0.539 213 D N 0.031 120.441 120.400 0.016 0.000 2.454 213 D HA 0.209 4.846 4.640 -0.006 0.000 0.247 213 D C -0.283 176.020 176.300 0.005 0.000 1.129 213 D CA -0.621 53.396 54.000 0.028 0.000 0.877 213 D CB -0.611 40.183 40.800 -0.011 0.000 1.082 213 D HN 0.721 nan 8.370 nan 0.000 0.537 214 N N 3.270 121.983 118.700 0.022 0.000 2.708 214 N HA -0.244 4.493 4.740 -0.006 0.000 0.251 214 N C 0.954 176.460 175.510 -0.007 0.000 1.017 214 N CA 0.858 53.913 53.050 0.009 0.000 0.742 214 N CB -0.686 37.806 38.487 0.009 0.000 0.943 214 N HN 0.793 nan 8.380 nan 0.000 0.539 215 G N -1.412 107.377 108.800 -0.018 0.000 2.217 215 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.246 215 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.246 215 G C -0.020 174.858 174.900 -0.037 0.000 0.990 215 G CA 0.406 45.488 45.100 -0.029 0.000 0.627 215 G HN 0.506 nan 8.290 nan 0.000 0.522 216 Q N 0.246 120.020 119.800 -0.043 0.000 2.267 216 Q HA 0.758 5.094 4.340 -0.006 0.000 0.255 216 Q C 0.115 176.061 176.000 -0.089 0.000 0.923 216 Q CA -0.414 55.350 55.803 -0.066 0.000 0.925 216 Q CB 0.948 29.639 28.738 -0.078 0.000 1.195 216 Q HN 0.385 nan 8.270 nan 0.000 0.417 217 M N 3.498 123.043 119.600 -0.093 0.000 2.300 217 M HA 0.482 4.958 4.480 -0.006 0.000 0.348 217 M C -1.412 174.755 176.300 -0.223 0.000 1.151 217 M CA 0.166 55.414 55.300 -0.087 0.000 1.046 217 M CB 1.085 33.682 32.600 -0.005 0.000 1.647 217 M HN 0.592 nan 8.290 nan 0.000 0.451 218 R N 5.982 126.310 120.500 -0.288 0.000 2.531 218 R HA 0.516 4.852 4.340 -0.006 0.000 0.293 218 R C -1.806 174.321 176.300 -0.289 0.000 1.124 218 R CA -0.571 55.116 56.100 -0.689 0.000 0.945 218 R CB 1.375 30.826 30.300 -1.415 0.000 1.195 218 R HN 0.938 nan 8.270 nan 0.000 0.433 219 W N 1.818 123.074 121.300 -0.073 0.000 3.213 219 W HA 0.664 5.320 4.660 -0.006 0.000 0.318 219 W C -1.665 175.100 176.519 0.410 0.000 1.248 219 W CA -0.796 56.675 57.345 0.210 0.000 1.187 219 W CB 1.590 31.155 29.460 0.176 0.000 1.403 219 W HN 0.509 nan 8.180 nan 0.000 0.556 220 E N 0.821 121.510 120.200 0.815 0.000 2.366 220 E HA 0.570 4.916 4.350 -0.006 0.000 0.278 220 E C -1.052 175.872 176.600 0.539 0.000 0.923 220 E CA -0.636 56.114 56.400 0.583 0.000 0.761 220 E CB 2.522 32.408 29.700 0.311 0.000 1.231 220 E HN 0.774 nan 8.360 nan 0.000 0.443 221 G N 2.506 111.496 108.800 0.315 0.000 2.495 221 G HA2 0.604 4.560 3.960 -0.006 0.000 0.318 221 G HA3 0.604 4.560 3.960 -0.006 0.000 0.318 221 G C -1.248 173.449 174.900 -0.339 0.000 1.257 221 G CA -0.453 44.439 45.100 -0.347 0.000 0.962 221 G HN 0.310 nan 8.290 nan 0.000 0.483 222 K N 0.544 120.737 120.400 -0.345 0.000 2.468 222 K HA 0.461 4.778 4.320 -0.006 0.000 0.252 222 K C -0.500 175.984 176.600 -0.194 0.000 0.932 222 K CA -0.635 55.523 56.287 -0.216 0.000 0.794 222 K CB 2.157 34.583 32.500 -0.124 0.000 1.241 222 K HN 0.640 nan 8.250 nan 0.000 0.428 223 S N 2.106 117.719 115.700 -0.146 0.000 2.499 223 S HA 0.448 4.915 4.470 -0.006 0.000 0.279 223 S C -0.441 174.149 174.600 -0.018 0.000 1.219 223 S CA -0.756 57.418 58.200 -0.043 0.000 1.062 223 S CB 1.373 64.413 63.200 -0.267 0.000 0.978 223 S HN 0.559 nan 8.310 nan 0.000 0.489 224 E N 0.918 121.157 120.200 0.064 0.000 2.429 224 E HA 0.412 4.758 4.350 -0.006 0.000 0.276 224 E C -0.795 175.849 176.600 0.074 0.000 0.953 224 E CA -1.300 55.120 56.400 0.034 0.000 0.787 224 E CB 0.927 30.630 29.700 0.003 0.000 1.307 224 E HN 0.613 nan 8.360 nan 0.000 0.458 225 N N 0.655 119.383 118.700 0.048 0.000 2.710 225 N HA -0.206 4.531 4.740 -0.006 0.000 0.249 225 N C -0.560 175.001 175.510 0.085 0.000 1.059 225 N CA 0.833 53.916 53.050 0.053 0.000 0.720 225 N CB -1.552 36.961 38.487 0.044 0.000 0.983 225 N HN 0.464 nan 8.380 nan 0.000 0.544 226 I N 0.743 121.372 120.570 0.099 0.000 2.668 226 I HA -0.032 4.135 4.170 -0.006 0.000 0.285 226 I C 1.592 177.782 176.117 0.121 0.000 1.168 226 I CA 0.490 61.873 61.300 0.139 0.000 1.424 226 I CB 0.375 38.429 38.000 0.090 0.000 1.377 226 I HN 0.234 nan 8.210 nan 0.000 0.560 227 T N -0.045 114.602 114.554 0.155 0.000 2.762 227 T HA 0.296 4.642 4.350 -0.006 0.000 0.272 227 T C 1.110 175.977 174.700 0.279 0.000 0.982 227 T CA 0.010 62.201 62.100 0.152 0.000 1.013 227 T CB 1.277 70.204 68.868 0.099 0.000 1.309 227 T HN 0.612 nan 8.240 nan 0.000 0.572 228 T N -1.358 113.349 114.554 0.255 0.000 2.951 228 T HA 0.090 4.436 4.350 -0.006 0.000 0.268 228 T C 1.469 176.475 174.700 0.510 0.000 1.073 228 T CA 0.632 62.955 62.100 0.373 0.000 1.134 228 T CB -0.370 68.646 68.868 0.246 0.000 0.884 228 T HN 0.652 nan 8.240 nan 0.000 0.479 229 K N 0.686 121.265 120.400 0.299 0.000 2.334 229 K HA 0.481 4.798 4.320 -0.006 0.000 0.195 229 K C 1.145 177.696 176.600 -0.082 0.000 1.045 229 K CA 0.252 56.650 56.287 0.185 0.000 1.004 229 K CB 0.622 33.161 32.500 0.065 0.000 0.837 229 K HN 0.501 nan 8.250 nan 0.000 0.510 230 G N 0.569 109.182 108.800 -0.311 0.000 2.335 230 G HA2 0.393 4.350 3.960 -0.006 0.000 0.291 230 G HA3 0.393 4.350 3.960 -0.006 0.000 0.291 230 G C -1.838 172.830 174.900 -0.386 0.000 1.261 230 G CA -0.863 43.702 45.100 -0.891 0.000 0.871 230 G HN 0.123 nan 8.290 nan 0.000 0.491 231 F N -1.717 117.931 119.950 -0.504 0.000 2.779 231 F HA 0.775 5.298 4.527 -0.006 0.000 0.316 231 F C -2.021 173.660 175.800 -0.198 0.000 1.164 231 F CA -1.279 56.569 58.000 -0.254 0.000 0.924 231 F CB 1.406 40.286 39.000 -0.201 0.000 1.348 231 F HN 0.337 nan 8.300 nan 0.000 0.467 232 D N 2.544 122.872 120.400 -0.120 0.000 2.256 232 D HA 0.301 4.938 4.640 -0.006 0.000 0.240 232 D C -1.049 175.153 176.300 -0.163 0.000 1.062 232 D CA -0.114 53.735 54.000 -0.252 0.000 0.832 232 D CB 2.304 43.034 40.800 -0.117 0.000 1.135 232 D HN 0.482 nan 8.370 nan 0.000 0.484 233 L N 2.818 123.846 121.223 -0.325 0.000 2.260 233 L HA 0.269 4.606 4.340 -0.006 0.000 0.289 233 L C -0.286 176.406 176.870 -0.296 0.000 1.057 233 L CA 0.113 54.799 54.840 -0.257 0.000 0.811 233 L CB 0.432 42.312 42.059 -0.298 0.000 1.184 233 L HN 0.230 nan 8.230 nan 0.000 0.429 234 T N 6.533 120.915 114.554 -0.287 0.000 2.738 234 T HA 0.378 4.725 4.350 -0.006 0.000 0.298 234 T C -0.249 174.336 174.700 -0.192 0.000 0.962 234 T CA -0.024 61.986 62.100 -0.151 0.000 0.972 234 T CB -0.049 68.768 68.868 -0.085 0.000 0.928 234 T HN 0.206 nan 8.240 nan 0.000 0.474 235 F N 3.386 123.369 119.950 0.055 0.000 2.408 235 F HA 0.587 5.111 4.527 -0.006 0.000 0.344 235 F C 0.433 176.331 175.800 0.163 0.000 1.112 235 F CA -0.933 57.153 58.000 0.143 0.000 1.096 235 F CB 0.850 39.935 39.000 0.142 0.000 1.129 235 F HN 0.344 nan 8.300 nan 0.000 0.486 236 I N 2.235 123.052 120.570 0.413 0.000 2.533 236 I HA 0.431 4.598 4.170 -0.006 0.000 0.290 236 I C -0.234 176.182 176.117 0.497 0.000 1.056 236 I CA -0.348 61.175 61.300 0.371 0.000 1.057 236 I CB 2.499 40.663 38.000 0.273 0.000 1.240 236 I HN 0.508 nan 8.210 nan 0.000 0.423 237 T N 4.369 119.194 114.554 0.451 0.000 2.865 237 T HA 0.722 5.068 4.350 -0.006 0.000 0.294 237 T C -1.668 173.376 174.700 0.573 0.000 1.119 237 T CA -0.442 61.936 62.100 0.464 0.000 1.007 237 T CB 1.420 70.426 68.868 0.229 0.000 1.225 237 T HN 0.695 nan 8.240 nan 0.000 0.515 238 W N 0.517 121.875 121.300 0.096 0.000 3.163 238 W HA 0.694 5.351 4.660 -0.006 0.000 0.395 238 W C 0.647 177.203 176.519 0.062 0.000 1.100 238 W CA -0.390 56.995 57.345 0.067 0.000 1.134 238 W CB -0.223 29.266 29.460 0.050 0.000 1.496 238 W HN 1.142 nan 8.180 nan 0.000 0.605 239 G N 1.727 110.585 108.800 0.097 0.000 2.634 239 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.309 239 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.309 239 G C 0.187 175.101 174.900 0.024 0.000 1.265 239 G CA 1.108 46.215 45.100 0.013 0.000 0.998 239 G HN 0.874 nan 8.290 nan 0.000 0.551 240 N N 1.747 120.442 118.700 -0.008 0.000 2.351 240 N HA 0.153 4.889 4.740 -0.006 0.000 0.254 240 N C -0.140 175.375 175.510 0.008 0.000 1.241 240 N CA -0.130 52.928 53.050 0.013 0.000 0.883 240 N CB 0.058 38.554 38.487 0.016 0.000 1.202 240 N HN 0.486 nan 8.380 nan 0.000 0.512 241 N N 1.090 119.779 118.700 -0.018 0.000 2.454 241 N HA 0.190 4.926 4.740 -0.006 0.000 0.260 241 N C -0.010 175.528 175.510 0.047 0.000 1.218 241 N CA 0.177 53.231 53.050 0.008 0.000 0.904 241 N CB 0.803 39.263 38.487 -0.046 0.000 1.065 241 N HN 0.165 nan 8.380 nan 0.000 0.462 242 A N 2.295 125.161 122.820 0.076 0.000 2.260 242 A HA 0.396 4.712 4.320 -0.006 0.000 0.312 242 A C -0.409 177.244 177.584 0.115 0.000 1.321 242 A CA -0.647 51.436 52.037 0.077 0.000 0.928 242 A CB 0.223 19.249 19.000 0.044 0.000 1.158 242 A HN 0.474 nan 8.150 nan 0.000 0.542 243 V N 3.982 123.954 119.914 0.097 0.000 2.364 243 V HA 0.099 4.216 4.120 -0.006 0.000 0.272 243 V C 0.705 176.851 176.094 0.085 0.000 1.036 243 V CA -0.013 62.346 62.300 0.098 0.000 0.880 243 V CB 0.455 32.336 31.823 0.096 0.000 0.991 243 V HN 0.997 nan 8.190 nan 0.000 0.460 244 Y N 3.112 123.394 120.300 -0.031 0.000 2.231 244 Y HA 0.146 4.692 4.550 -0.006 0.000 0.294 244 Y C 0.940 176.785 175.900 -0.090 0.000 1.120 244 Y CA 1.314 59.385 58.100 -0.049 0.000 1.141 244 Y CB 0.646 39.084 38.460 -0.035 0.000 1.022 244 Y HN 0.686 nan 8.280 nan 0.000 0.523 245 D N -0.984 119.463 120.400 0.077 0.000 2.623 245 D HA 0.439 5.075 4.640 -0.006 0.000 0.241 245 D C -1.837 174.377 176.300 -0.143 0.000 1.241 245 D CA -0.382 53.573 54.000 -0.075 0.000 0.788 245 D CB 1.533 42.325 40.800 -0.013 0.000 1.413 245 D HN 0.064 nan 8.370 nan 0.000 0.429 246 L N 0.654 121.741 121.223 -0.226 0.000 2.393 246 L HA 0.697 5.033 4.340 -0.006 0.000 0.260 246 L C -0.596 176.201 176.870 -0.122 0.000 1.002 246 L CA -0.621 54.091 54.840 -0.215 0.000 0.818 246 L CB 2.673 44.716 42.059 -0.026 0.000 1.369 246 L HN 0.313 nan 8.230 nan 0.000 0.412 247 T N 1.049 115.476 114.554 -0.212 0.000 2.881 247 T HA 0.626 4.973 4.350 -0.006 0.000 0.290 247 T C -1.092 173.437 174.700 -0.286 0.000 1.000 247 T CA -0.414 61.644 62.100 -0.070 0.000 0.978 247 T CB 1.154 69.988 68.868 -0.057 0.000 0.997 247 T HN 0.097 nan 8.240 nan 0.000 0.443 248 F N 1.379 121.455 119.950 0.209 0.000 2.495 248 F HA 0.453 4.976 4.527 -0.006 0.000 0.327 248 F C 0.442 176.359 175.800 0.197 0.000 1.103 248 F CA -0.997 57.111 58.000 0.180 0.000 0.949 248 F CB 1.456 40.564 39.000 0.180 0.000 1.142 248 F HN 0.376 nan 8.300 nan 0.000 0.457 249 D N 1.761 122.346 120.400 0.309 0.000 2.255 249 D HA 0.203 4.840 4.640 -0.006 0.000 0.249 249 D C -0.920 175.563 176.300 0.305 0.000 1.078 249 D CA 0.235 54.369 54.000 0.223 0.000 0.896 249 D CB 0.924 41.786 40.800 0.103 0.000 1.194 249 D HN 0.417 nan 8.370 nan 0.000 0.429 250 Y N -0.678 119.745 120.300 0.204 0.000 2.485 250 Y HA 0.664 5.211 4.550 -0.006 0.000 0.345 250 Y C -1.353 174.612 175.900 0.108 0.000 0.998 250 Y CA -1.220 56.972 58.100 0.154 0.000 1.059 250 Y CB 1.102 39.690 38.460 0.214 0.000 1.234 250 Y HN 0.028 nan 8.280 nan 0.000 0.461 251 V N 4.062 124.073 119.914 0.162 0.000 2.325 251 V HA 0.708 4.824 4.120 -0.006 0.000 0.280 251 V C -0.094 176.070 176.094 0.118 0.000 1.016 251 V CA -0.702 61.637 62.300 0.066 0.000 0.818 251 V CB 0.671 32.502 31.823 0.014 0.000 1.019 251 V HN 1.065 nan 8.190 nan 0.000 0.434 252 A N 5.204 128.133 122.820 0.182 0.000 2.320 252 A HA 0.767 5.083 4.320 -0.006 0.000 0.287 252 A C -0.450 177.050 177.584 -0.140 0.000 1.181 252 A CA -0.311 51.731 52.037 0.009 0.000 0.831 252 A CB 0.775 19.769 19.000 -0.010 0.000 1.102 252 A HN 0.676 nan 8.150 nan 0.000 0.513 253 V N 3.333 123.049 119.914 -0.330 0.000 2.483 253 V HA 0.364 4.481 4.120 -0.006 0.000 0.297 253 V C -0.053 175.595 176.094 -0.743 0.000 1.027 253 V CA -0.565 61.443 62.300 -0.487 0.000 0.855 253 V CB 1.516 33.042 31.823 -0.496 0.000 0.995 253 V HN 0.982 nan 8.190 nan 0.000 0.424 254 E N 4.205 123.956 120.200 -0.748 0.000 2.151 254 E HA 0.546 4.892 4.350 -0.006 0.000 0.275 254 E C -1.578 174.721 176.600 -0.501 0.000 0.936 254 E CA -0.522 55.490 56.400 -0.646 0.000 0.777 254 E CB 1.142 30.453 29.700 -0.647 0.000 1.108 254 E HN 0.484 nan 8.360 nan 0.000 0.401 255 F N 3.109 122.994 119.950 -0.108 0.000 2.397 255 F HA 0.236 4.759 4.527 -0.006 0.000 0.331 255 F C 1.172 176.955 175.800 -0.028 0.000 1.090 255 F CA -0.702 57.272 58.000 -0.043 0.000 1.065 255 F CB 0.886 39.871 39.000 -0.024 0.000 1.184 255 F HN 0.618 nan 8.300 nan 0.000 0.499 256 N N 1.241 120.055 118.700 0.191 0.000 2.747 256 N HA -0.253 4.483 4.740 -0.006 0.000 0.249 256 N C -1.067 174.482 175.510 0.065 0.000 1.107 256 N CA 0.431 53.547 53.050 0.110 0.000 0.707 256 N CB -0.996 37.548 38.487 0.095 0.000 1.054 256 N HN 0.638 nan 8.380 nan 0.000 0.555 257 N N 0.000 118.732 118.700 0.053 0.000 1.763 257 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 257 N CA 0.000 53.076 53.050 0.043 0.000 0.885 257 N CB 0.000 38.514 38.487 0.044 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667