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 3gqm_1_A DATA FIRST_RESID 14 DATA SEQUENCE HRVTLRKATL ASLMQSLSGE SSNRVMWNDR YDTLLIARDP REIKNAIEKS DATA SEQUENCE VTDFGGLENY KELTGGADPF ALMTPVCGLS ANNIFKLMTE KDVPIDPTSI DATA SEQUENCE EYLENTSFAE HVNTLDSHKN YVVIVNDGRL GHKFLIDLPA LTQGPRTAYI DATA SEQUENCE IQSDLGGGAL PAVRVEDWIS RRGSDPVSLD ELNQLLSKDF SKMPDDVQTR DATA SEQUENCE LLASILQIDK DPHKVDIKKL HLDGKLRFAS HEYDFRQFQR NAQYVAGLG 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 14 H HA 0.000 nan 4.556 nan 0.000 0.296 14 H C 0.000 175.291 175.328 -0.062 0.000 0.993 14 H CA 0.000 56.030 56.048 -0.029 0.000 1.023 14 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 15 R N 1.306 121.770 120.500 -0.059 0.000 2.139 15 R HA -0.092 4.596 4.340 0.581 0.000 0.243 15 R C 1.286 177.488 176.300 -0.164 0.000 1.145 15 R CA 1.866 57.794 56.100 -0.287 0.000 0.976 15 R CB 0.008 30.001 30.300 -0.511 0.000 0.866 15 R HN 0.141 nan 8.270 nan 0.000 0.449 16 V N -0.029 119.855 119.914 -0.050 0.000 2.358 16 V HA -0.220 4.248 4.120 0.581 0.000 0.246 16 V C 2.141 178.245 176.094 0.017 0.000 1.047 16 V CA 2.316 64.608 62.300 -0.013 0.000 1.035 16 V CB -0.534 31.315 31.823 0.044 0.000 0.658 16 V HN 0.472 nan 8.190 nan 0.000 0.452 17 T N 0.524 115.111 114.554 0.054 0.000 2.746 17 T HA -0.133 4.565 4.350 0.581 0.000 0.267 17 T C 1.878 176.621 174.700 0.071 0.000 1.039 17 T CA 1.558 63.693 62.100 0.058 0.000 1.142 17 T CB -0.282 68.629 68.868 0.072 0.000 0.866 17 T HN 0.290 nan 8.240 nan 0.000 0.444 18 L N 0.356 121.648 121.223 0.113 0.000 2.056 18 L HA -0.026 4.663 4.340 0.581 0.000 0.207 18 L C 2.860 179.872 176.870 0.236 0.000 1.078 18 L CA 1.214 56.161 54.840 0.179 0.000 0.749 18 L CB -0.512 41.727 42.059 0.299 0.000 0.901 18 L HN 0.152 nan 8.230 nan 0.000 0.433 19 R N 0.971 121.675 120.500 0.341 0.000 2.094 19 R HA -0.278 4.411 4.340 0.581 0.000 0.239 19 R C 2.384 178.770 176.300 0.142 0.000 1.137 19 R CA 2.293 58.605 56.100 0.354 0.000 0.943 19 R CB -0.208 30.262 30.300 0.283 0.000 0.850 19 R HN 0.219 nan 8.270 nan 0.000 0.433 20 K N -0.280 120.159 120.400 0.065 0.000 2.032 20 K HA -0.155 4.514 4.320 0.581 0.000 0.209 20 K C 1.948 178.563 176.600 0.024 0.000 1.048 20 K CA 1.647 57.948 56.287 0.023 0.000 0.927 20 K CB -0.239 32.261 32.500 -0.001 0.000 0.712 20 K HN 0.290 nan 8.250 nan 0.000 0.441 21 A N 0.565 123.399 122.820 0.024 0.000 1.902 21 A HA -0.132 4.536 4.320 0.581 0.000 0.217 21 A C 2.197 179.764 177.584 -0.028 0.000 1.181 21 A CA 2.155 54.193 52.037 0.001 0.000 0.623 21 A CB -1.045 17.955 19.000 0.001 0.000 0.818 21 A HN 0.482 nan 8.150 nan 0.000 0.443 22 T N 0.615 115.135 114.554 -0.055 0.000 2.652 22 T HA -0.129 4.569 4.350 0.581 0.000 0.267 22 T C 1.837 176.477 174.700 -0.100 0.000 1.039 22 T CA 1.595 63.597 62.100 -0.163 0.000 1.153 22 T CB -0.454 68.184 68.868 -0.384 0.000 0.863 22 T HN 0.368 nan 8.240 nan 0.000 0.428 23 L N 0.712 121.930 121.223 -0.008 0.000 2.042 23 L HA -0.144 4.545 4.340 0.581 0.000 0.210 23 L C 3.044 179.944 176.870 0.049 0.000 1.076 23 L CA 1.354 56.238 54.840 0.074 0.000 0.749 23 L CB -0.703 41.437 42.059 0.136 0.000 0.893 23 L HN 0.257 nan 8.230 nan 0.000 0.432 24 A N 0.150 122.986 122.820 0.026 0.000 1.877 24 A HA -0.231 4.437 4.320 0.581 0.000 0.216 24 A C 2.539 180.129 177.584 0.010 0.000 1.186 24 A CA 2.172 54.222 52.037 0.022 0.000 0.620 24 A CB -0.805 18.201 19.000 0.010 0.000 0.822 24 A HN 0.528 nan 8.150 nan 0.000 0.443 25 S N -0.249 115.443 115.700 -0.014 0.000 2.368 25 S HA -0.141 4.677 4.470 0.581 0.000 0.224 25 S C 1.889 176.474 174.600 -0.025 0.000 1.029 25 S CA 1.335 59.519 58.200 -0.026 0.000 0.988 25 S CB -0.773 62.399 63.200 -0.046 0.000 0.838 25 S HN 0.446 nan 8.310 nan 0.000 0.462 26 L N 1.418 122.623 121.223 -0.031 0.000 1.990 26 L HA -0.095 4.593 4.340 0.581 0.000 0.213 26 L C 2.602 179.482 176.870 0.017 0.000 1.072 26 L CA 2.083 56.910 54.840 -0.023 0.000 0.755 26 L CB -0.642 41.409 42.059 -0.013 0.000 0.889 26 L HN 0.244 nan 8.230 nan 0.000 0.432 27 M N -1.088 118.550 119.600 0.062 0.000 2.149 27 M HA -0.239 4.589 4.480 0.581 0.000 0.261 27 M C 2.274 178.621 176.300 0.078 0.000 1.064 27 M CA 1.723 57.086 55.300 0.106 0.000 1.102 27 M CB -1.256 31.420 32.600 0.128 0.000 1.369 27 M HN 0.455 nan 8.290 nan 0.000 0.408 28 Q N -0.022 119.804 119.800 0.044 0.000 2.167 28 Q HA -0.109 4.580 4.340 0.581 0.000 0.202 28 Q C 2.057 178.070 176.000 0.021 0.000 0.970 28 Q CA 1.844 57.666 55.803 0.031 0.000 0.855 28 Q CB -0.295 28.451 28.738 0.013 0.000 0.911 28 Q HN 0.649 nan 8.270 nan 0.000 0.438 29 S N -0.126 115.577 115.700 0.004 0.000 2.522 29 S HA -0.021 4.797 4.470 0.581 0.000 0.227 29 S C 1.509 176.105 174.600 -0.007 0.000 0.986 29 S CA 0.300 58.489 58.200 -0.017 0.000 0.929 29 S CB 0.067 63.238 63.200 -0.049 0.000 0.769 29 S HN 0.164 nan 8.310 nan 0.000 0.529 30 L N 2.721 123.962 121.223 0.030 0.000 2.599 30 L HA 0.242 4.931 4.340 0.581 0.000 0.230 30 L C 2.371 179.295 176.870 0.090 0.000 1.141 30 L CA 0.821 55.700 54.840 0.065 0.000 0.877 30 L CB -0.746 41.416 42.059 0.171 0.000 1.009 30 L HN 0.599 nan 8.230 nan 0.000 0.447 31 S N -2.189 113.548 115.700 0.061 0.000 2.496 31 S HA 0.122 4.940 4.470 0.581 0.000 0.224 31 S C 1.243 175.864 174.600 0.036 0.000 0.996 31 S CA 0.071 58.304 58.200 0.055 0.000 0.927 31 S CB -0.473 62.752 63.200 0.042 0.000 0.774 31 S HN 0.311 nan 8.310 nan 0.000 0.524 32 G N 0.973 109.783 108.800 0.017 0.000 2.403 32 G HA2 0.306 4.614 3.960 0.581 0.000 0.259 32 G HA3 0.306 4.614 3.960 0.581 0.000 0.259 32 G C 0.334 175.237 174.900 0.006 0.000 1.244 32 G CA -0.474 44.626 45.100 0.000 0.000 0.849 32 G HN 0.352 nan 8.290 nan 0.000 0.532 33 E N 1.555 121.760 120.200 0.008 0.000 2.031 33 E HA -0.152 4.546 4.350 0.581 0.000 0.193 33 E C 2.473 179.077 176.600 0.008 0.000 0.994 33 E CA 1.495 57.908 56.400 0.022 0.000 0.800 33 E CB 0.086 29.800 29.700 0.023 0.000 0.752 33 E HN 0.508 nan 8.360 nan 0.000 0.447 34 S N 0.244 115.935 115.700 -0.015 0.000 2.356 34 S HA -0.119 4.700 4.470 0.581 0.000 0.223 34 S C 2.157 176.724 174.600 -0.055 0.000 1.032 34 S CA 1.085 59.266 58.200 -0.031 0.000 1.005 34 S CB -0.183 62.988 63.200 -0.048 0.000 0.867 34 S HN 0.172 nan 8.310 nan 0.000 0.449 35 S N 2.030 117.685 115.700 -0.075 0.000 2.353 35 S HA -0.143 4.675 4.470 0.581 0.000 0.222 35 S C 1.921 176.436 174.600 -0.141 0.000 1.035 35 S CA 0.994 59.126 58.200 -0.112 0.000 1.025 35 S CB -0.644 62.493 63.200 -0.105 0.000 0.902 35 S HN 0.532 nan 8.310 nan 0.000 0.440 36 N N 1.323 119.977 118.700 -0.077 0.000 2.036 36 N HA -0.164 4.924 4.740 0.581 0.000 0.195 36 N C 1.823 177.310 175.510 -0.039 0.000 1.037 36 N CA 1.315 54.341 53.050 -0.041 0.000 0.855 36 N CB -0.139 38.410 38.487 0.104 0.000 1.033 36 N HN 0.362 nan 8.380 nan 0.000 0.423 37 R N 0.189 120.694 120.500 0.008 0.000 2.092 37 R HA -0.034 4.654 4.340 0.581 0.000 0.231 37 R C 2.289 178.585 176.300 -0.006 0.000 1.119 37 R CA 0.819 56.938 56.100 0.031 0.000 0.970 37 R CB -0.354 29.968 30.300 0.036 0.000 0.864 37 R HN 0.148 nan 8.270 nan 0.000 0.440 38 V N 1.117 121.003 119.914 -0.046 0.000 2.427 38 V HA -0.235 4.233 4.120 0.581 0.000 0.248 38 V C 2.243 178.271 176.094 -0.110 0.000 1.051 38 V CA 1.462 63.736 62.300 -0.044 0.000 1.048 38 V CB -0.314 31.501 31.823 -0.014 0.000 0.666 38 V HN 0.210 nan 8.190 nan 0.000 0.456 39 M N -0.830 118.599 119.600 -0.286 0.000 2.077 39 M HA -0.054 4.774 4.480 0.581 0.000 0.261 39 M C 0.545 176.618 176.300 -0.379 0.000 1.070 39 M CA 1.361 56.304 55.300 -0.594 0.000 1.125 39 M CB -0.241 31.623 32.600 -1.226 0.000 1.339 39 M HN 0.408 nan 8.290 nan 0.000 0.409 40 W N 1.556 122.893 121.300 0.061 0.000 2.243 40 W HA 0.400 5.403 4.660 0.571 0.000 0.331 40 W C -0.059 176.477 176.519 0.029 0.000 0.895 40 W CA -0.836 56.544 57.345 0.058 0.000 1.580 40 W CB -0.062 29.428 29.460 0.051 0.000 1.568 40 W HN 0.126 nan 8.180 nan 0.000 0.372 41 N N 1.926 120.751 118.700 0.208 0.000 2.242 41 N HA 0.052 5.140 4.740 0.581 0.000 0.292 41 N C -0.352 175.120 175.510 -0.063 0.000 1.125 41 N CA -0.381 52.705 53.050 0.059 0.000 0.783 41 N CB 2.096 40.591 38.487 0.014 0.000 1.558 41 N HN 0.314 nan 8.380 nan 0.000 0.472 42 D N 0.695 120.974 120.400 -0.203 0.000 2.388 42 D HA 0.047 5.036 4.640 0.581 0.000 0.221 42 D C 0.341 176.132 176.300 -0.848 0.000 1.133 42 D CA -0.136 53.518 54.000 -0.575 0.000 0.831 42 D CB 0.034 40.681 40.800 -0.256 0.000 0.962 42 D HN 0.342 nan 8.370 nan 0.000 0.502 43 R N 0.666 120.862 120.500 -0.508 0.000 2.216 43 R HA 0.164 4.853 4.340 0.581 0.000 0.332 43 R C -0.698 175.427 176.300 -0.291 0.000 1.056 43 R CA -0.349 55.552 56.100 -0.332 0.000 0.901 43 R CB 0.229 30.451 30.300 -0.130 0.000 1.039 43 R HN -0.023 nan 8.270 nan 0.000 0.456 44 Y N 2.213 122.539 120.300 0.044 0.000 2.500 44 Y HA 0.079 4.988 4.550 0.598 0.000 0.246 44 Y C 1.029 176.956 175.900 0.045 0.000 1.146 44 Y CA -0.461 57.669 58.100 0.049 0.000 1.230 44 Y CB 0.622 39.112 38.460 0.050 0.000 1.214 44 Y HN 0.691 nan 8.280 nan 0.000 0.526 45 D N -1.340 119.149 120.400 0.150 0.000 2.354 45 D HA 0.048 5.036 4.640 0.581 0.000 0.209 45 D C 0.321 176.666 176.300 0.075 0.000 1.015 45 D CA 0.458 54.521 54.000 0.105 0.000 0.867 45 D CB 0.206 41.051 40.800 0.075 0.000 0.933 45 D HN 0.028 nan 8.370 nan 0.000 0.520 46 T N 1.007 115.601 114.554 0.065 0.000 2.925 46 T HA 0.385 5.084 4.350 0.581 0.000 0.285 46 T C 0.231 174.961 174.700 0.050 0.000 1.021 46 T CA -0.660 61.466 62.100 0.043 0.000 1.042 46 T CB 2.076 70.959 68.868 0.024 0.000 1.037 46 T HN -0.000 nan 8.240 nan 0.000 0.481 47 L N 3.384 124.623 121.223 0.026 0.000 2.499 47 L HA 0.125 4.814 4.340 0.581 0.000 0.273 47 L C 1.888 178.767 176.870 0.014 0.000 1.195 47 L CA -0.037 54.812 54.840 0.014 0.000 0.882 47 L CB 0.362 42.408 42.059 -0.021 0.000 1.133 47 L HN 0.697 nan 8.230 nan 0.000 0.483 48 L N 4.664 125.904 121.223 0.028 0.000 2.021 48 L HA -0.258 4.430 4.340 0.581 0.000 0.215 48 L C 2.163 179.034 176.870 0.002 0.000 1.074 48 L CA 2.004 56.862 54.840 0.030 0.000 0.760 48 L CB -0.059 42.024 42.059 0.039 0.000 0.889 48 L HN 0.758 nan 8.230 nan 0.000 0.433 49 I N -3.296 117.239 120.570 -0.058 0.000 3.111 49 I HA 0.047 4.566 4.170 0.581 0.000 0.272 49 I C 2.084 178.115 176.117 -0.144 0.000 1.268 49 I CA 0.899 62.107 61.300 -0.154 0.000 1.467 49 I CB -0.607 37.136 38.000 -0.427 0.000 1.087 49 I HN 0.140 nan 8.210 nan 0.000 0.467 50 A N 1.304 124.079 122.820 -0.075 0.000 2.238 50 A HA 0.159 4.827 4.320 0.581 0.000 0.208 50 A C 1.178 178.765 177.584 0.005 0.000 1.177 50 A CA -0.150 51.863 52.037 -0.040 0.000 0.804 50 A CB -0.455 18.527 19.000 -0.030 0.000 0.823 50 A HN 0.412 nan 8.150 nan 0.000 0.482 51 R N 1.205 121.719 120.500 0.024 0.000 2.449 51 R HA 0.147 4.836 4.340 0.581 0.000 0.296 51 R C -0.954 175.378 176.300 0.054 0.000 1.047 51 R CA -0.145 55.976 56.100 0.035 0.000 1.018 51 R CB 0.359 30.677 30.300 0.031 0.000 0.962 51 R HN 0.159 nan 8.270 nan 0.000 0.428 52 D N 4.529 124.952 120.400 0.039 0.000 2.359 52 D HA 0.131 5.119 4.640 0.581 0.000 0.230 52 D C -1.512 174.807 176.300 0.032 0.000 1.118 52 D CA -2.445 51.579 54.000 0.040 0.000 0.844 52 D CB 1.594 42.413 40.800 0.031 0.000 1.059 52 D HN 0.246 nan 8.370 nan 0.000 0.493 53 P HA -0.098 nan 4.420 nan 0.000 0.219 53 P C 0.971 178.288 177.300 0.027 0.000 1.150 53 P CA 0.793 63.906 63.100 0.022 0.000 0.814 53 P CB 0.591 32.296 31.700 0.008 0.000 0.787 54 R N 0.614 121.128 120.500 0.024 0.000 2.066 54 R HA -0.077 4.611 4.340 0.581 0.000 0.232 54 R C 2.423 178.743 176.300 0.033 0.000 1.131 54 R CA 1.252 57.367 56.100 0.026 0.000 0.955 54 R CB -0.950 29.361 30.300 0.018 0.000 0.851 54 R HN 0.271 nan 8.270 nan 0.000 0.432 55 E N 0.922 121.140 120.200 0.028 0.000 2.077 55 E HA -0.174 4.524 4.350 0.581 0.000 0.193 55 E C 2.120 178.738 176.600 0.030 0.000 0.989 55 E CA 1.182 57.599 56.400 0.028 0.000 0.800 55 E CB -0.186 29.527 29.700 0.022 0.000 0.746 55 E HN 0.336 nan 8.360 nan 0.000 0.452 56 I N 1.225 121.812 120.570 0.028 0.000 2.163 56 I HA -0.317 4.202 4.170 0.581 0.000 0.243 56 I C 2.652 178.792 176.117 0.039 0.000 1.085 56 I CA 1.293 62.607 61.300 0.024 0.000 1.347 56 I CB -0.233 37.781 38.000 0.023 0.000 1.044 56 I HN 0.030 nan 8.210 nan 0.000 0.408 57 K N 0.858 121.299 120.400 0.067 0.000 2.057 57 K HA -0.192 4.477 4.320 0.581 0.000 0.207 57 K C 1.928 178.616 176.600 0.146 0.000 1.049 57 K CA 1.576 57.941 56.287 0.131 0.000 0.931 57 K CB -0.007 32.568 32.500 0.124 0.000 0.714 57 K HN 0.229 nan 8.250 nan 0.000 0.440 58 N N 0.645 119.399 118.700 0.089 0.000 2.223 58 N HA -0.141 4.947 4.740 0.581 0.000 0.185 58 N C 1.514 177.062 175.510 0.063 0.000 1.016 58 N CA 1.285 54.382 53.050 0.078 0.000 0.863 58 N CB -0.316 38.201 38.487 0.050 0.000 0.983 58 N HN 0.294 nan 8.380 nan 0.000 0.429 59 A N 0.917 123.760 122.820 0.039 0.000 1.898 59 A HA -0.026 4.642 4.320 0.581 0.000 0.216 59 A C 2.285 179.862 177.584 -0.011 0.000 1.181 59 A CA 0.793 52.841 52.037 0.018 0.000 0.620 59 A CB -0.572 18.432 19.000 0.008 0.000 0.819 59 A HN 0.208 nan 8.150 nan 0.000 0.442 60 I N -0.324 120.212 120.570 -0.056 0.000 2.179 60 I HA -0.275 4.243 4.170 0.581 0.000 0.242 60 I C 2.475 178.483 176.117 -0.181 0.000 1.088 60 I CA 1.655 62.817 61.300 -0.230 0.000 1.357 60 I CB -0.538 37.183 38.000 -0.464 0.000 1.051 60 I HN 0.411 nan 8.210 nan 0.000 0.409 61 E N 0.965 121.222 120.200 0.096 0.000 2.038 61 E HA -0.302 4.397 4.350 0.581 0.000 0.195 61 E C 2.183 178.846 176.600 0.105 0.000 1.000 61 E CA 1.462 58.003 56.400 0.235 0.000 0.803 61 E CB -0.164 29.675 29.700 0.232 0.000 0.750 61 E HN 0.356 nan 8.360 nan 0.000 0.448 62 K N 0.737 121.183 120.400 0.075 0.000 2.020 62 K HA -0.225 4.443 4.320 0.581 0.000 0.212 62 K C 2.407 179.063 176.600 0.092 0.000 1.050 62 K CA 1.722 58.052 56.287 0.071 0.000 0.929 62 K CB -0.267 32.266 32.500 0.056 0.000 0.714 62 K HN 0.024 nan 8.250 nan 0.000 0.443 63 S N 0.011 115.759 115.700 0.080 0.000 2.370 63 S HA -0.122 4.696 4.470 0.581 0.000 0.226 63 S C 1.965 176.732 174.600 0.279 0.000 1.033 63 S CA 1.540 59.847 58.200 0.178 0.000 1.011 63 S CB -0.262 63.008 63.200 0.116 0.000 0.852 63 S HN 0.244 nan 8.310 nan 0.000 0.457 64 V N 1.455 121.402 119.914 0.055 0.000 2.427 64 V HA -0.121 4.347 4.120 0.581 0.000 0.248 64 V C 2.688 178.921 176.094 0.232 0.000 1.051 64 V CA 2.241 64.575 62.300 0.056 0.000 1.048 64 V CB -1.259 30.481 31.823 -0.138 0.000 0.666 64 V HN 0.617 nan 8.190 nan 0.000 0.456 65 T N -0.493 114.161 114.554 0.166 0.000 2.708 65 T HA -0.203 4.496 4.350 0.581 0.000 0.266 65 T C 1.631 176.417 174.700 0.145 0.000 1.037 65 T CA 1.617 63.801 62.100 0.140 0.000 1.146 65 T CB -0.433 68.493 68.868 0.096 0.000 0.865 65 T HN 0.442 nan 8.240 nan 0.000 0.435 66 D N 0.806 121.298 120.400 0.153 0.000 2.172 66 D HA -0.089 4.900 4.640 0.581 0.000 0.196 66 D C 1.379 177.683 176.300 0.006 0.000 0.999 66 D CA 1.097 55.136 54.000 0.065 0.000 0.856 66 D CB -0.439 40.402 40.800 0.068 0.000 0.934 66 D HN 0.420 nan 8.370 nan 0.000 0.453 67 F N -0.393 119.624 119.950 0.113 0.000 2.811 67 F HA 0.234 5.110 4.527 0.580 0.000 0.301 67 F C 1.605 177.462 175.800 0.094 0.000 1.151 67 F CA 0.361 58.430 58.000 0.115 0.000 1.412 67 F CB 0.326 39.454 39.000 0.213 0.000 1.113 67 F HN -0.001 nan 8.300 nan 0.000 0.579 68 G N 0.591 109.509 108.800 0.196 0.000 2.248 68 G HA2 0.132 4.440 3.960 0.581 0.000 0.263 68 G HA3 0.132 4.440 3.960 0.581 0.000 0.263 68 G C 0.445 175.435 174.900 0.151 0.000 1.082 68 G CA 0.023 45.202 45.100 0.132 0.000 0.863 68 G HN 1.092 nan 8.290 nan 0.000 0.495 69 G N -2.014 106.891 108.800 0.175 0.000 2.699 69 G HA2 0.159 4.467 3.960 0.581 0.000 0.686 69 G HA3 0.159 4.467 3.960 0.581 0.000 0.686 69 G C 0.510 175.519 174.900 0.182 0.000 1.301 69 G CA -0.100 45.090 45.100 0.151 0.000 0.816 69 G HN 1.494 nan 8.290 nan 0.000 0.595 70 L N 0.883 122.194 121.223 0.146 0.000 2.012 70 L HA 0.020 4.708 4.340 0.581 0.000 0.210 70 L C 2.885 179.849 176.870 0.157 0.000 1.073 70 L CA 3.226 58.153 54.840 0.144 0.000 0.748 70 L CB -0.737 41.399 42.059 0.129 0.000 0.891 70 L HN 0.971 nan 8.230 nan 0.000 0.431 71 E N -2.043 118.229 120.200 0.120 0.000 2.150 71 E HA -0.213 4.485 4.350 0.581 0.000 0.193 71 E C 1.792 178.456 176.600 0.106 0.000 0.985 71 E CA 1.133 57.593 56.400 0.100 0.000 0.814 71 E CB -0.464 29.278 29.700 0.069 0.000 0.752 71 E HN 0.469 nan 8.360 nan 0.000 0.466 72 N N 0.123 118.899 118.700 0.128 0.000 2.188 72 N HA -0.169 4.919 4.740 0.581 0.000 0.184 72 N C 1.561 177.167 175.510 0.160 0.000 1.018 72 N CA 1.167 54.300 53.050 0.137 0.000 0.858 72 N CB -0.343 38.237 38.487 0.156 0.000 0.989 72 N HN 0.341 nan 8.380 nan 0.000 0.426 73 Y N 2.121 122.453 120.300 0.054 0.000 2.181 73 Y HA -0.169 4.729 4.550 0.580 0.000 0.288 73 Y C 2.156 177.989 175.900 -0.113 0.000 1.146 73 Y CA 1.649 59.706 58.100 -0.071 0.000 1.164 73 Y CB 0.078 38.465 38.460 -0.121 0.000 0.982 73 Y HN -0.032 nan 8.280 nan 0.000 0.515 74 K N 0.082 120.564 120.400 0.137 0.000 2.057 74 K HA -0.199 4.469 4.320 0.581 0.000 0.207 74 K C 1.955 178.534 176.600 -0.035 0.000 1.049 74 K CA 1.812 58.131 56.287 0.053 0.000 0.931 74 K CB -0.237 32.314 32.500 0.086 0.000 0.714 74 K HN 0.478 nan 8.250 nan 0.000 0.440 75 E N 0.761 120.957 120.200 -0.007 0.000 2.085 75 E HA -0.175 4.523 4.350 0.581 0.000 0.194 75 E C 1.727 178.302 176.600 -0.042 0.000 0.994 75 E CA 1.132 57.527 56.400 -0.009 0.000 0.801 75 E CB -0.052 29.661 29.700 0.022 0.000 0.743 75 E HN 0.261 nan 8.360 nan 0.000 0.453 76 L N -0.145 121.032 121.223 -0.077 0.000 2.592 76 L HA 0.071 4.760 4.340 0.581 0.000 0.227 76 L C 1.250 178.008 176.870 -0.186 0.000 1.127 76 L CA 0.487 55.285 54.840 -0.071 0.000 0.884 76 L CB 0.363 42.462 42.059 0.067 0.000 1.065 76 L HN 0.088 nan 8.230 nan 0.000 0.457 77 T N -4.704 109.665 114.554 -0.308 0.000 3.337 77 T HA 0.473 5.172 4.350 0.581 0.000 0.299 77 T C 1.083 175.671 174.700 -0.186 0.000 0.998 77 T CA 0.262 62.162 62.100 -0.335 0.000 0.948 77 T CB 0.979 69.445 68.868 -0.671 0.000 1.170 77 T HN 0.248 nan 8.240 nan 0.000 0.508 78 G N 0.705 109.435 108.800 -0.116 0.000 2.232 78 G HA2 0.169 4.478 3.960 0.581 0.000 0.226 78 G HA3 0.169 4.478 3.960 0.581 0.000 0.226 78 G C 0.995 175.874 174.900 -0.036 0.000 0.996 78 G CA 0.247 45.309 45.100 -0.062 0.000 0.626 78 G HN 1.809 nan 8.290 nan 0.000 0.509 79 G N -0.979 107.802 108.800 -0.032 0.000 2.175 79 G HA2 0.353 4.661 3.960 0.581 0.000 0.182 79 G HA3 0.353 4.661 3.960 0.581 0.000 0.182 79 G C 0.533 175.452 174.900 0.033 0.000 1.003 79 G CA 1.033 46.138 45.100 0.007 0.000 0.666 79 G HN 2.200 nan 8.290 nan 0.000 0.506 80 A N 0.561 123.405 122.820 0.039 0.000 2.362 80 A HA 0.538 5.206 4.320 0.581 0.000 0.276 80 A C 0.244 177.890 177.584 0.103 0.000 1.153 80 A CA 0.141 52.214 52.037 0.060 0.000 0.813 80 A CB 0.499 19.526 19.000 0.045 0.000 1.081 80 A HN 0.298 nan 8.150 nan 0.000 0.507 81 D N 4.445 124.881 120.400 0.061 0.000 2.344 81 D HA 0.131 5.120 4.640 0.581 0.000 0.253 81 D C -1.287 174.987 176.300 -0.043 0.000 1.255 81 D CA -1.426 52.597 54.000 0.038 0.000 0.894 81 D CB 1.116 41.959 40.800 0.072 0.000 1.067 81 D HN 0.300 nan 8.370 nan 0.000 0.492 82 P HA -0.087 nan 4.420 nan 0.000 0.230 82 P C 0.940 177.962 177.300 -0.464 0.000 1.158 82 P CA 0.525 63.378 63.100 -0.412 0.000 0.769 82 P CB -0.027 31.143 31.700 -0.884 0.000 0.807 83 F N 0.210 120.101 119.950 -0.099 0.000 2.789 83 F HA 0.282 5.157 4.527 0.581 0.000 0.300 83 F C 1.741 177.528 175.800 -0.021 0.000 1.132 83 F CA -0.377 57.588 58.000 -0.058 0.000 1.404 83 F CB -0.750 38.215 39.000 -0.058 0.000 1.114 83 F HN -0.126 nan 8.300 nan 0.000 0.584 84 A N 1.103 123.989 122.820 0.110 0.000 2.366 84 A HA 0.409 5.077 4.320 0.581 0.000 0.249 84 A C 0.218 177.851 177.584 0.082 0.000 1.084 84 A CA -0.394 51.696 52.037 0.089 0.000 0.794 84 A CB 0.168 19.205 19.000 0.062 0.000 1.034 84 A HN 0.187 nan 8.150 nan 0.000 0.491 85 L N 1.574 122.848 121.223 0.086 0.000 2.418 85 L HA 0.403 5.091 4.340 0.581 0.000 0.265 85 L C 0.520 177.453 176.870 0.104 0.000 1.143 85 L CA -0.080 54.824 54.840 0.107 0.000 0.809 85 L CB 0.898 43.022 42.059 0.108 0.000 1.124 85 L HN 0.903 nan 8.230 nan 0.000 0.456 86 M N 0.379 120.067 119.600 0.148 0.000 2.578 86 M HA 0.494 5.322 4.480 0.581 0.000 0.321 86 M C -0.526 175.795 176.300 0.035 0.000 1.182 86 M CA -0.383 54.966 55.300 0.082 0.000 0.965 86 M CB 1.979 34.616 32.600 0.062 0.000 1.694 86 M HN 0.344 nan 8.290 nan 0.000 0.461 87 T N 3.186 117.696 114.554 -0.074 0.000 2.770 87 T HA 0.599 5.297 4.350 0.581 0.000 0.283 87 T C -2.518 171.984 174.700 -0.329 0.000 0.988 87 T CA -1.357 60.622 62.100 -0.202 0.000 0.957 87 T CB 1.049 69.869 68.868 -0.080 0.000 0.930 87 T HN 0.636 nan 8.240 nan 0.000 0.443 88 P HA 0.286 nan 4.420 nan 0.000 0.279 88 P C 0.313 177.427 177.300 -0.309 0.000 1.239 88 P CA -0.527 62.242 63.100 -0.552 0.000 0.789 88 P CB 0.846 31.913 31.700 -1.055 0.000 0.933 89 V N 1.529 121.339 119.914 -0.175 0.000 3.432 89 V HA -0.067 4.402 4.120 0.581 0.000 0.304 89 V C 1.971 178.017 176.094 -0.080 0.000 1.107 89 V CA 0.404 62.647 62.300 -0.095 0.000 1.153 89 V CB -0.576 31.218 31.823 -0.050 0.000 1.072 89 V HN 0.910 nan 8.190 nan 0.000 0.485 90 C N 1.000 120.290 119.300 -0.015 0.000 2.413 90 C HA 0.057 4.865 4.460 0.581 0.000 0.276 90 C C 2.738 177.707 174.990 -0.035 0.000 1.236 90 C CA 1.052 60.075 59.018 0.008 0.000 1.735 90 C CB -2.158 25.665 27.740 0.138 0.000 2.031 90 C HN 1.226 nan 8.230 nan 0.000 0.474 91 G N 0.667 109.454 108.800 -0.022 0.000 2.418 91 G HA2 -0.120 4.188 3.960 0.581 0.000 0.217 91 G HA3 -0.120 4.188 3.960 0.581 0.000 0.217 91 G C 1.534 176.443 174.900 0.016 0.000 1.158 91 G CA 1.077 46.161 45.100 -0.027 0.000 0.771 91 G HN 0.559 nan 8.290 nan 0.000 0.545 92 L N 1.696 122.947 121.223 0.047 0.000 2.109 92 L HA 0.013 4.702 4.340 0.581 0.000 0.207 92 L C 3.155 180.110 176.870 0.142 0.000 1.086 92 L CA 2.302 57.223 54.840 0.136 0.000 0.760 92 L CB -0.459 41.647 42.059 0.080 0.000 0.910 92 L HN 0.342 nan 8.230 nan 0.000 0.437 93 S N -0.664 115.018 115.700 -0.030 0.000 2.355 93 S HA -0.095 4.723 4.470 0.581 0.000 0.222 93 S C 2.129 176.834 174.600 0.176 0.000 1.031 93 S CA 0.790 58.988 58.200 -0.003 0.000 0.993 93 S CB -0.989 62.099 63.200 -0.186 0.000 0.859 93 S HN 0.443 nan 8.310 nan 0.000 0.453 94 A N 2.917 125.778 122.820 0.070 0.000 1.873 94 A HA -0.075 4.593 4.320 0.581 0.000 0.215 94 A C 2.176 179.805 177.584 0.076 0.000 1.186 94 A CA 1.614 53.686 52.037 0.058 0.000 0.616 94 A CB -0.966 18.009 19.000 -0.043 0.000 0.823 94 A HN 0.534 nan 8.150 nan 0.000 0.442 95 N N 0.789 119.493 118.700 0.007 0.000 2.069 95 N HA -0.133 4.956 4.740 0.581 0.000 0.191 95 N C 1.495 177.064 175.510 0.098 0.000 1.031 95 N CA 1.520 54.501 53.050 -0.114 0.000 0.852 95 N CB -0.541 37.679 38.487 -0.446 0.000 1.018 95 N HN 0.495 nan 8.380 nan 0.000 0.423 96 N N 0.795 119.660 118.700 0.274 0.000 2.171 96 N HA 0.021 5.109 4.740 0.581 0.000 0.184 96 N C 1.930 177.575 175.510 0.225 0.000 1.021 96 N CA 0.489 53.733 53.050 0.323 0.000 0.854 96 N CB -0.120 38.641 38.487 0.457 0.000 0.994 96 N HN 0.272 nan 8.380 nan 0.000 0.426 97 I N 0.347 121.073 120.570 0.260 0.000 2.315 97 I HA -0.237 4.282 4.170 0.581 0.000 0.248 97 I C 2.122 178.251 176.117 0.021 0.000 1.117 97 I CA 0.676 62.061 61.300 0.141 0.000 1.404 97 I CB -0.237 37.875 38.000 0.186 0.000 1.071 97 I HN -0.021 nan 8.210 nan 0.000 0.419 98 F N 2.051 121.960 119.950 -0.069 0.000 2.069 98 F HA -0.288 4.383 4.527 0.240 0.000 0.298 98 F C 2.459 178.166 175.800 -0.155 0.000 1.113 98 F CA 1.870 59.788 58.000 -0.137 0.000 1.214 98 F CB -0.176 38.755 39.000 -0.115 0.000 0.978 98 F HN -0.160 nan 8.300 nan 0.000 0.474 99 K N -0.062 120.423 120.400 0.142 0.000 2.032 99 K HA -0.217 4.451 4.320 0.581 0.000 0.209 99 K C 1.943 178.498 176.600 -0.076 0.000 1.048 99 K CA 1.704 58.014 56.287 0.038 0.000 0.927 99 K CB -0.713 31.870 32.500 0.139 0.000 0.712 99 K HN 0.249 nan 8.250 nan 0.000 0.441 100 L N 1.196 122.398 121.223 -0.035 0.000 2.043 100 L HA -0.212 4.476 4.340 0.581 0.000 0.212 100 L C 2.141 178.967 176.870 -0.074 0.000 1.075 100 L CA 1.760 56.591 54.840 -0.014 0.000 0.752 100 L CB -0.211 41.883 42.059 0.058 0.000 0.891 100 L HN 0.241 nan 8.230 nan 0.000 0.432 101 M N -1.927 117.455 119.600 -0.364 0.000 2.200 101 M HA -0.105 4.723 4.480 0.581 0.000 0.265 101 M C 1.881 177.924 176.300 -0.429 0.000 1.066 101 M CA 1.968 56.844 55.300 -0.707 0.000 1.127 101 M CB -0.456 31.413 32.600 -1.218 0.000 1.379 101 M HN 0.485 nan 8.290 nan 0.000 0.420 102 T N -3.088 111.193 114.554 -0.455 0.000 3.037 102 T HA 0.179 4.877 4.350 0.581 0.000 0.252 102 T C 0.581 175.157 174.700 -0.206 0.000 1.073 102 T CA -0.129 61.734 62.100 -0.394 0.000 1.091 102 T CB -0.032 68.287 68.868 -0.914 0.000 0.935 102 T HN 0.249 nan 8.240 nan 0.000 0.488 103 E N 0.857 120.965 120.200 -0.153 0.000 2.343 103 E HA 0.352 5.050 4.350 0.581 0.000 0.269 103 E C 0.600 177.180 176.600 -0.033 0.000 1.047 103 E CA -0.586 55.772 56.400 -0.070 0.000 0.874 103 E CB 1.225 30.896 29.700 -0.048 0.000 1.033 103 E HN 0.023 nan 8.360 nan 0.000 0.409 104 K N 1.364 121.754 120.400 -0.016 0.000 2.639 104 K HA -0.003 4.665 4.320 0.581 0.000 0.242 104 K C 0.291 176.875 176.600 -0.026 0.000 1.386 104 K CA 0.827 57.105 56.287 -0.015 0.000 0.780 104 K CB 0.186 32.688 32.500 0.004 0.000 1.790 104 K HN 0.532 nan 8.250 nan 0.000 0.369 105 D N -0.056 120.337 120.400 -0.012 0.000 2.514 105 D HA 0.121 5.109 4.640 0.581 0.000 0.225 105 D C -0.055 176.245 176.300 -0.000 0.000 1.159 105 D CA -0.124 53.867 54.000 -0.015 0.000 0.823 105 D CB 0.533 41.325 40.800 -0.014 0.000 1.097 105 D HN -0.079 nan 8.370 nan 0.000 0.519 106 V N 2.237 122.159 119.914 0.014 0.000 2.347 106 V HA 0.401 4.870 4.120 0.581 0.000 0.280 106 V C -2.314 173.801 176.094 0.035 0.000 1.021 106 V CA -1.676 60.641 62.300 0.028 0.000 0.847 106 V CB 1.514 33.362 31.823 0.043 0.000 0.990 106 V HN -0.092 nan 8.190 nan 0.000 0.444 107 P HA 0.266 nan 4.420 nan 0.000 0.266 107 P C -0.706 176.639 177.300 0.074 0.000 1.195 107 P CA 0.233 63.364 63.100 0.051 0.000 0.768 107 P CB 0.501 32.233 31.700 0.054 0.000 0.838 108 I N 1.953 122.575 120.570 0.087 0.000 2.498 108 I HA 0.286 4.804 4.170 0.581 0.000 0.290 108 I C -0.214 175.985 176.117 0.136 0.000 1.032 108 I CA -0.544 60.827 61.300 0.118 0.000 1.073 108 I CB 2.057 40.124 38.000 0.112 0.000 1.251 108 I HN 0.174 nan 8.210 nan 0.000 0.426 109 D N 8.479 128.948 120.400 0.115 0.000 2.454 109 D HA 0.291 5.279 4.640 0.581 0.000 0.225 109 D C -1.734 174.561 176.300 -0.008 0.000 1.081 109 D CA -2.327 51.726 54.000 0.088 0.000 0.864 109 D CB 1.740 42.605 40.800 0.109 0.000 1.040 109 D HN 0.175 nan 8.370 nan 0.000 0.517 110 P HA -0.106 nan 4.420 nan 0.000 0.225 110 P C 1.138 178.315 177.300 -0.204 0.000 1.148 110 P CA 0.899 63.786 63.100 -0.355 0.000 0.779 110 P CB -0.060 31.275 31.700 -0.608 0.000 0.780 111 T N -3.179 111.274 114.554 -0.168 0.000 3.085 111 T HA -0.014 4.684 4.350 0.581 0.000 0.263 111 T C 1.681 176.391 174.700 0.017 0.000 1.127 111 T CA 1.224 63.279 62.100 -0.075 0.000 1.103 111 T CB -0.795 68.043 68.868 -0.050 0.000 0.921 111 T HN 0.231 nan 8.240 nan 0.000 0.510 112 S N 1.078 116.802 115.700 0.040 0.000 2.526 112 S HA 0.335 5.153 4.470 0.581 0.000 0.220 112 S C 0.894 175.540 174.600 0.077 0.000 1.017 112 S CA -0.717 57.519 58.200 0.060 0.000 0.930 112 S CB -0.728 62.504 63.200 0.054 0.000 0.856 112 S HN 0.767 nan 8.310 nan 0.000 0.497 113 I N 0.370 120.978 120.570 0.063 0.000 3.292 113 I HA 0.333 4.851 4.170 0.581 0.000 0.279 113 I C 0.303 176.446 176.117 0.044 0.000 1.268 113 I CA -0.467 60.847 61.300 0.024 0.000 1.342 113 I CB 0.192 38.162 38.000 -0.050 0.000 1.366 113 I HN -0.078 nan 8.210 nan 0.000 0.615 114 E N 2.176 122.367 120.200 -0.014 0.000 2.257 114 E HA 0.271 4.969 4.350 0.581 0.000 0.278 114 E C -1.503 175.032 176.600 -0.108 0.000 1.049 114 E CA -0.039 56.360 56.400 -0.002 0.000 0.876 114 E CB 0.452 30.140 29.700 -0.020 0.000 1.035 114 E HN 0.393 nan 8.360 nan 0.000 0.419 115 Y N 3.090 123.314 120.300 -0.128 0.000 2.352 115 Y HA 0.341 5.290 4.550 0.664 0.000 0.326 115 Y C -0.437 175.307 175.900 -0.261 0.000 1.166 115 Y CA -0.875 57.108 58.100 -0.195 0.000 1.182 115 Y CB 0.771 39.123 38.460 -0.180 0.000 1.216 115 Y HN 0.356 nan 8.280 nan 0.000 0.474 116 L N 2.454 123.481 121.223 -0.327 0.000 2.289 116 L HA 0.354 5.042 4.340 0.581 0.000 0.285 116 L C 0.647 177.248 176.870 -0.449 0.000 1.049 116 L CA -0.117 54.460 54.840 -0.438 0.000 0.804 116 L CB 1.202 42.853 42.059 -0.681 0.000 1.195 116 L HN 0.700 nan 8.230 nan 0.000 0.428 117 E N 0.990 121.043 120.200 -0.245 0.000 2.413 117 E HA 0.135 4.833 4.350 0.581 0.000 0.203 117 E C 0.064 176.605 176.600 -0.097 0.000 0.957 117 E CA 0.302 56.609 56.400 -0.154 0.000 0.950 117 E CB 0.412 30.062 29.700 -0.083 0.000 0.957 117 E HN 0.647 nan 8.360 nan 0.000 0.497 118 N N 0.661 119.304 118.700 -0.095 0.000 2.433 118 N HA 0.109 5.197 4.740 0.581 0.000 0.270 118 N C -1.223 174.285 175.510 -0.003 0.000 1.354 118 N CA -0.029 53.006 53.050 -0.026 0.000 0.889 118 N CB 1.406 39.884 38.487 -0.016 0.000 1.285 118 N HN -0.131 nan 8.380 nan 0.000 0.503 119 T N 0.105 114.649 114.554 -0.018 0.000 2.823 119 T HA 0.311 5.010 4.350 0.581 0.000 0.279 119 T C 0.335 175.188 174.700 0.255 0.000 0.998 119 T CA -0.743 61.403 62.100 0.076 0.000 0.994 119 T CB 1.571 70.450 68.868 0.019 0.000 0.960 119 T HN 0.139 nan 8.240 nan 0.000 0.448 120 S N 2.362 118.207 115.700 0.242 0.000 2.576 120 S HA 0.207 5.026 4.470 0.581 0.000 0.276 120 S C 1.050 175.882 174.600 0.386 0.000 1.339 120 S CA -0.637 57.733 58.200 0.283 0.000 1.039 120 S CB 0.112 63.414 63.200 0.171 0.000 0.902 120 S HN 0.585 nan 8.310 nan 0.000 0.516 121 F N 3.130 123.152 119.950 0.121 0.000 2.134 121 F HA 0.015 4.867 4.527 0.542 0.000 0.299 121 F C 2.389 178.193 175.800 0.007 0.000 1.097 121 F CA 1.728 59.666 58.000 -0.103 0.000 1.264 121 F CB -1.050 37.763 39.000 -0.311 0.000 1.001 121 F HN 0.796 nan 8.300 nan 0.000 0.479 122 A N -0.187 122.633 122.820 0.001 0.000 1.902 122 A HA -0.251 4.417 4.320 0.581 0.000 0.217 122 A C 2.254 179.779 177.584 -0.098 0.000 1.181 122 A CA 1.843 53.823 52.037 -0.094 0.000 0.623 122 A CB -1.036 17.967 19.000 0.005 0.000 0.818 122 A HN 0.575 nan 8.150 nan 0.000 0.443 123 E N -1.195 119.006 120.200 0.001 0.000 2.031 123 E HA -0.298 4.400 4.350 0.581 0.000 0.193 123 E C 1.937 178.527 176.600 -0.017 0.000 0.994 123 E CA 1.561 57.969 56.400 0.013 0.000 0.800 123 E CB -0.275 29.470 29.700 0.075 0.000 0.752 123 E HN 0.798 nan 8.360 nan 0.000 0.447 124 H N -0.158 118.880 119.070 -0.052 0.000 2.321 124 H HA -0.098 4.784 4.556 0.544 0.000 0.300 124 H C 1.988 177.178 175.328 -0.230 0.000 1.087 124 H CA 2.083 58.089 56.048 -0.070 0.000 1.319 124 H CB -0.259 29.587 29.762 0.139 0.000 1.379 124 H HN 0.040 nan 8.280 nan 0.000 0.501 125 V N 1.074 120.724 119.914 -0.440 0.000 2.392 125 V HA -0.276 4.192 4.120 0.581 0.000 0.249 125 V C 1.875 177.743 176.094 -0.376 0.000 1.059 125 V CA 1.973 63.965 62.300 -0.514 0.000 1.051 125 V CB -0.523 30.937 31.823 -0.605 0.000 0.658 125 V HN 0.565 nan 8.190 nan 0.000 0.455 126 N N 0.490 119.024 118.700 -0.277 0.000 2.519 126 N HA -0.111 4.977 4.740 0.581 0.000 0.186 126 N C 1.866 177.257 175.510 -0.197 0.000 1.062 126 N CA 1.655 54.588 53.050 -0.194 0.000 0.910 126 N CB -0.263 38.147 38.487 -0.128 0.000 0.958 126 N HN 0.757 nan 8.380 nan 0.000 0.445 127 T N -2.568 111.820 114.554 -0.276 0.000 3.060 127 T HA 0.199 4.898 4.350 0.581 0.000 0.249 127 T C 0.785 175.308 174.700 -0.295 0.000 1.079 127 T CA -0.186 61.762 62.100 -0.253 0.000 1.013 127 T CB 0.005 68.726 68.868 -0.245 0.000 0.975 127 T HN -0.046 nan 8.240 nan 0.000 0.518 128 L N 2.348 123.329 121.223 -0.404 0.000 2.397 128 L HA 0.344 5.033 4.340 0.581 0.000 0.271 128 L C 0.496 177.286 176.870 -0.133 0.000 1.148 128 L CA -0.758 53.805 54.840 -0.462 0.000 0.825 128 L CB 0.406 41.966 42.059 -0.830 0.000 1.117 128 L HN 0.185 nan 8.230 nan 0.000 0.456 129 D N 1.491 121.951 120.400 0.100 0.000 2.434 129 D HA -0.034 4.954 4.640 0.581 0.000 0.252 129 D C 0.942 177.304 176.300 0.104 0.000 1.185 129 D CA 0.252 54.333 54.000 0.135 0.000 0.886 129 D CB 1.271 42.188 40.800 0.195 0.000 1.148 129 D HN 0.499 nan 8.370 nan 0.000 0.483 130 S N 3.046 118.722 115.700 -0.041 0.000 2.419 130 S HA -0.174 4.644 4.470 0.581 0.000 0.235 130 S C 1.283 175.684 174.600 -0.333 0.000 1.019 130 S CA 0.851 58.925 58.200 -0.210 0.000 0.982 130 S CB -0.104 62.885 63.200 -0.353 0.000 0.789 130 S HN 0.588 nan 8.310 nan 0.000 0.490 131 H N 0.184 119.258 119.070 0.008 0.000 2.551 131 H HA 0.312 5.216 4.556 0.580 0.000 0.271 131 H C 0.280 175.571 175.328 -0.062 0.000 0.984 131 H CA 0.257 56.291 56.048 -0.024 0.000 1.164 131 H CB 0.363 30.109 29.762 -0.026 0.000 1.437 131 H HN 0.294 nan 8.280 nan 0.000 0.550 132 K N 1.821 122.218 120.400 -0.004 0.000 2.123 132 K HA 0.212 4.881 4.320 0.581 0.000 0.259 132 K C 0.080 176.492 176.600 -0.314 0.000 0.960 132 K CA -0.790 55.373 56.287 -0.208 0.000 0.872 132 K CB 1.560 33.839 32.500 -0.368 0.000 1.079 132 K HN 0.095 nan 8.250 nan 0.000 0.440 133 N N 2.007 120.397 118.700 -0.517 0.000 2.529 133 N HA 0.203 5.291 4.740 0.581 0.000 0.278 133 N C -0.923 174.128 175.510 -0.765 0.000 1.146 133 N CA 0.214 52.870 53.050 -0.657 0.000 0.980 133 N CB 0.569 38.274 38.487 -1.304 0.000 1.124 133 N HN 0.366 nan 8.380 nan 0.000 0.458 134 Y N -0.697 119.564 120.300 -0.065 0.000 2.545 134 Y HA 0.458 5.300 4.550 0.486 0.000 0.348 134 Y C -0.116 176.009 175.900 0.375 0.000 1.002 134 Y CA -1.031 57.170 58.100 0.168 0.000 1.039 134 Y CB 1.917 40.454 38.460 0.129 0.000 1.271 134 Y HN 0.170 nan 8.280 nan 0.000 0.467 135 V N 3.306 123.536 119.914 0.528 0.000 2.604 135 V HA 0.760 5.228 4.120 0.581 0.000 0.305 135 V C -1.531 174.799 176.094 0.393 0.000 1.043 135 V CA -0.676 61.835 62.300 0.352 0.000 0.888 135 V CB 1.774 33.637 31.823 0.067 0.000 0.995 135 V HN 0.566 nan 8.190 nan 0.000 0.429 136 V N 7.790 127.895 119.914 0.319 0.000 2.417 136 V HA 0.513 4.981 4.120 0.581 0.000 0.291 136 V C -0.068 176.104 176.094 0.131 0.000 1.024 136 V CA -0.500 61.956 62.300 0.260 0.000 0.861 136 V CB 1.630 33.591 31.823 0.230 0.000 0.985 136 V HN 0.814 nan 8.190 nan 0.000 0.436 137 I N 5.531 126.136 120.570 0.059 0.000 2.359 137 I HA 0.598 5.116 4.170 0.581 0.000 0.294 137 I C -0.844 175.202 176.117 -0.119 0.000 0.987 137 I CA -0.291 60.949 61.300 -0.100 0.000 1.225 137 I CB 1.383 39.214 38.000 -0.282 0.000 1.366 137 I HN 0.386 nan 8.210 nan 0.000 0.466 138 V N 7.085 126.792 119.914 -0.345 0.000 2.448 138 V HA 0.390 4.859 4.120 0.581 0.000 0.295 138 V C -0.233 175.661 176.094 -0.333 0.000 1.025 138 V CA -0.749 61.306 62.300 -0.409 0.000 0.859 138 V CB 1.558 32.739 31.823 -1.070 0.000 0.988 138 V HN 0.706 nan 8.190 nan 0.000 0.431 139 N N 3.354 121.982 118.700 -0.120 0.000 2.621 139 N HA 0.160 5.249 4.740 0.581 0.000 0.237 139 N C -1.024 174.440 175.510 -0.078 0.000 0.997 139 N CA -0.255 52.711 53.050 -0.140 0.000 0.918 139 N CB 1.013 39.355 38.487 -0.241 0.000 1.122 139 N HN 0.687 nan 8.380 nan 0.000 0.510 140 D N 2.218 122.595 120.400 -0.038 0.000 2.456 140 D HA 0.247 5.235 4.640 0.581 0.000 0.219 140 D C 1.187 177.514 176.300 0.044 0.000 1.126 140 D CA -0.405 53.617 54.000 0.036 0.000 0.890 140 D CB 0.682 41.563 40.800 0.135 0.000 1.025 140 D HN 0.725 nan 8.370 nan 0.000 0.511 141 G N 3.425 112.243 108.800 0.031 0.000 2.498 141 G HA2 -0.247 4.061 3.960 0.581 0.000 0.219 141 G HA3 -0.247 4.061 3.960 0.581 0.000 0.219 141 G C 1.618 176.565 174.900 0.079 0.000 1.119 141 G CA 0.407 45.533 45.100 0.044 0.000 0.766 141 G HN 0.374 nan 8.290 nan 0.000 0.552 142 R N -0.775 119.784 120.500 0.099 0.000 2.075 142 R HA 0.174 4.862 4.340 0.581 0.000 0.226 142 R C 2.173 178.527 176.300 0.090 0.000 1.114 142 R CA 0.511 56.699 56.100 0.146 0.000 0.972 142 R CB -0.412 30.017 30.300 0.215 0.000 0.869 142 R HN 0.258 nan 8.270 nan 0.000 0.437 143 L N -0.851 120.411 121.223 0.064 0.000 2.341 143 L HA 0.273 4.961 4.340 0.581 0.000 0.214 143 L C 0.991 177.848 176.870 -0.023 0.000 1.115 143 L CA 1.285 56.139 54.840 0.024 0.000 0.820 143 L CB -0.486 41.611 42.059 0.063 0.000 0.944 143 L HN 0.459 nan 8.230 nan 0.000 0.452 144 G N -0.516 108.281 108.800 -0.006 0.000 2.272 144 G HA2 -0.323 3.986 3.960 0.581 0.000 0.280 144 G HA3 -0.323 3.986 3.960 0.581 0.000 0.280 144 G C -0.048 174.898 174.900 0.076 0.000 1.067 144 G CA 0.630 45.719 45.100 -0.018 0.000 0.902 144 G HN 0.486 nan 8.290 nan 0.000 0.500 145 H N -0.825 118.237 119.070 -0.014 0.000 2.930 145 H HA 0.730 5.640 4.556 0.591 0.000 0.371 145 H C -0.594 174.776 175.328 0.070 0.000 1.169 145 H CA -0.891 55.172 56.048 0.025 0.000 1.157 145 H CB 1.676 31.457 29.762 0.032 0.000 1.789 145 H HN 0.202 nan 8.280 nan 0.000 0.547 146 K N 3.965 124.206 120.400 -0.264 0.000 2.324 146 K HA 0.536 5.205 4.320 0.581 0.000 0.253 146 K C -1.546 174.791 176.600 -0.439 0.000 0.932 146 K CA -0.665 55.438 56.287 -0.307 0.000 0.799 146 K CB 1.273 33.666 32.500 -0.179 0.000 1.154 146 K HN 0.465 nan 8.250 nan 0.000 0.425 147 F N 1.072 120.760 119.950 -0.436 0.000 2.773 147 F HA 0.522 5.415 4.527 0.611 0.000 0.314 147 F C -2.077 173.628 175.800 -0.160 0.000 1.160 147 F CA -1.365 56.417 58.000 -0.363 0.000 0.920 147 F CB 0.914 39.626 39.000 -0.481 0.000 1.323 147 F HN 0.164 nan 8.300 nan 0.000 0.457 148 L N 2.298 123.568 121.223 0.078 0.000 2.342 148 L HA 0.641 5.330 4.340 0.581 0.000 0.271 148 L C -0.909 176.073 176.870 0.188 0.000 1.008 148 L CA -0.981 53.895 54.840 0.060 0.000 0.818 148 L CB 2.155 44.284 42.059 0.117 0.000 1.296 148 L HN 0.577 nan 8.230 nan 0.000 0.427 149 I N 1.627 122.277 120.570 0.134 0.000 2.355 149 I HA 0.212 4.730 4.170 0.581 0.000 0.288 149 I C -0.581 175.685 176.117 0.248 0.000 0.999 149 I CA -0.341 61.081 61.300 0.203 0.000 1.163 149 I CB 1.624 39.708 38.000 0.141 0.000 1.316 149 I HN 0.474 nan 8.210 nan 0.000 0.454 150 D N 7.564 128.141 120.400 0.295 0.000 2.249 150 D HA 0.367 5.355 4.640 0.581 0.000 0.246 150 D C -0.618 175.917 176.300 0.391 0.000 1.114 150 D CA -0.085 54.118 54.000 0.337 0.000 0.854 150 D CB 1.166 42.165 40.800 0.331 0.000 1.132 150 D HN 0.371 nan 8.370 nan 0.000 0.461 151 L N 6.354 127.811 121.223 0.390 0.000 2.599 151 L HA 0.334 5.022 4.340 0.581 0.000 0.241 151 L C -2.131 174.901 176.870 0.271 0.000 1.207 151 L CA -1.670 53.354 54.840 0.306 0.000 0.987 151 L CB 1.228 43.449 42.059 0.270 0.000 1.318 151 L HN 0.179 nan 8.230 nan 0.000 0.458 152 P HA 0.137 nan 4.420 nan 0.000 0.274 152 P C -0.290 177.044 177.300 0.057 0.000 1.231 152 P CA -0.270 62.924 63.100 0.157 0.000 0.790 152 P CB 1.179 33.005 31.700 0.210 0.000 0.951 153 A N 3.160 125.955 122.820 -0.041 0.000 2.409 153 A HA 0.403 5.071 4.320 0.581 0.000 0.267 153 A C -0.502 177.053 177.584 -0.048 0.000 1.127 153 A CA -0.056 51.954 52.037 -0.044 0.000 0.795 153 A CB -0.636 18.325 19.000 -0.065 0.000 1.061 153 A HN 0.409 nan 8.150 nan 0.000 0.502 154 L N 2.905 124.108 121.223 -0.033 0.000 2.298 154 L HA 0.355 5.043 4.340 0.581 0.000 0.284 154 L C 0.507 177.353 176.870 -0.041 0.000 1.013 154 L CA 0.149 54.969 54.840 -0.034 0.000 0.824 154 L CB 1.321 43.380 42.059 0.000 0.000 1.221 154 L HN 0.722 nan 8.230 nan 0.000 0.418 155 T N 3.564 118.091 114.554 -0.045 0.000 2.871 155 T HA 0.048 4.746 4.350 0.581 0.000 0.296 155 T C 0.757 175.438 174.700 -0.032 0.000 0.998 155 T CA -0.038 62.044 62.100 -0.030 0.000 1.162 155 T CB -0.083 68.760 68.868 -0.042 0.000 0.947 155 T HN 0.633 nan 8.240 nan 0.000 0.536 156 Q N -0.522 119.267 119.800 -0.018 0.000 2.397 156 Q HA -0.200 4.488 4.340 0.581 0.000 0.253 156 Q C 0.649 176.634 176.000 -0.024 0.000 1.026 156 Q CA 0.852 56.644 55.803 -0.018 0.000 1.066 156 Q CB -1.941 26.787 28.738 -0.016 0.000 1.553 156 Q HN 0.895 nan 8.270 nan 0.000 0.538 157 G N 0.667 109.450 108.800 -0.028 0.000 2.537 157 G HA2 0.693 5.001 3.960 0.581 0.000 0.323 157 G HA3 0.693 5.001 3.960 0.581 0.000 0.323 157 G C -2.404 172.479 174.900 -0.028 0.000 1.207 157 G CA -1.154 43.932 45.100 -0.023 0.000 0.976 157 G HN 0.002 nan 8.290 nan 0.000 0.487 158 P HA 0.320 nan 4.420 nan 0.000 0.274 158 P C -0.350 176.932 177.300 -0.030 0.000 1.237 158 P CA -0.776 62.306 63.100 -0.029 0.000 0.793 158 P CB 0.941 32.627 31.700 -0.024 0.000 0.977 159 R N 0.790 121.268 120.500 -0.037 0.000 2.458 159 R HA 0.278 4.966 4.340 0.581 0.000 0.303 159 R C -0.506 175.776 176.300 -0.029 0.000 1.013 159 R CA 0.725 56.808 56.100 -0.030 0.000 1.026 159 R CB -0.589 29.685 30.300 -0.044 0.000 0.948 159 R HN 0.451 nan 8.270 nan 0.000 0.417 160 T N 2.927 117.465 114.554 -0.027 0.000 2.893 160 T HA 0.757 5.455 4.350 0.581 0.000 0.291 160 T C -1.174 173.442 174.700 -0.139 0.000 1.028 160 T CA -0.533 61.500 62.100 -0.111 0.000 0.995 160 T CB 1.918 70.721 68.868 -0.108 0.000 1.051 160 T HN 0.687 nan 8.240 nan 0.000 0.470 161 A N 2.117 124.761 122.820 -0.294 0.000 2.393 161 A HA 0.844 5.512 4.320 0.581 0.000 0.306 161 A C -1.873 175.465 177.584 -0.409 0.000 1.050 161 A CA -0.710 51.233 52.037 -0.156 0.000 0.724 161 A CB 0.986 20.003 19.000 0.028 0.000 1.248 161 A HN 0.771 nan 8.150 nan 0.000 0.424 162 Y N 1.356 121.762 120.300 0.178 0.000 2.536 162 Y HA 0.587 5.479 4.550 0.570 0.000 0.347 162 Y C 0.103 176.148 175.900 0.242 0.000 1.000 162 Y CA -1.098 57.120 58.100 0.196 0.000 1.051 162 Y CB 1.605 40.179 38.460 0.191 0.000 1.259 162 Y HN 0.441 nan 8.280 nan 0.000 0.468 163 I N 4.040 124.897 120.570 0.479 0.000 2.385 163 I HA 0.371 4.890 4.170 0.581 0.000 0.294 163 I C -0.333 176.110 176.117 0.542 0.000 0.988 163 I CA -0.690 60.878 61.300 0.446 0.000 1.265 163 I CB 1.010 39.239 38.000 0.383 0.000 1.388 163 I HN 0.510 nan 8.210 nan 0.000 0.480 164 I N 6.235 126.997 120.570 0.320 0.000 2.436 164 I HA 0.401 4.920 4.170 0.581 0.000 0.289 164 I C -0.349 175.792 176.117 0.039 0.000 1.010 164 I CA -0.484 60.969 61.300 0.256 0.000 1.098 164 I CB 1.831 39.972 38.000 0.235 0.000 1.266 164 I HN 0.650 nan 8.210 nan 0.000 0.434 165 Q N 4.473 124.183 119.800 -0.151 0.000 2.630 165 Q HA 0.724 5.413 4.340 0.581 0.000 0.295 165 Q C -1.622 174.305 176.000 -0.122 0.000 0.944 165 Q CA -0.955 54.741 55.803 -0.178 0.000 0.766 165 Q CB 2.271 30.797 28.738 -0.355 0.000 1.471 165 Q HN 0.625 nan 8.270 nan 0.000 0.416 166 S N 0.034 115.704 115.700 -0.050 0.000 2.667 166 S HA 0.794 5.613 4.470 0.581 0.000 0.292 166 S C -1.363 173.246 174.600 0.015 0.000 1.126 166 S CA -0.594 57.582 58.200 -0.040 0.000 0.881 166 S CB 2.188 65.333 63.200 -0.090 0.000 1.132 166 S HN 0.714 nan 8.310 nan 0.000 0.492 167 D N -0.091 120.285 120.400 -0.040 0.000 2.861 167 D HA 0.295 5.284 4.640 0.581 0.000 0.216 167 D C -0.305 175.948 176.300 -0.079 0.000 1.323 167 D CA -0.461 53.490 54.000 -0.082 0.000 0.917 167 D CB 1.864 42.517 40.800 -0.246 0.000 1.582 167 D HN 0.389 nan 8.370 nan 0.000 0.576 168 L N 2.743 123.926 121.223 -0.067 0.000 2.552 168 L HA 0.295 4.984 4.340 0.581 0.000 0.227 168 L C 1.412 178.245 176.870 -0.062 0.000 1.146 168 L CA 1.495 56.300 54.840 -0.058 0.000 0.858 168 L CB -0.676 41.354 42.059 -0.048 0.000 0.969 168 L HN 0.821 nan 8.230 nan 0.000 0.451 169 G N -1.743 107.004 108.800 -0.088 0.000 2.728 169 G HA2 0.223 4.532 3.960 0.581 0.000 0.294 169 G HA3 0.223 4.532 3.960 0.581 0.000 0.294 169 G C 0.633 175.486 174.900 -0.079 0.000 1.342 169 G CA -0.548 44.499 45.100 -0.089 0.000 0.866 169 G HN 0.832 nan 8.290 nan 0.000 0.534 170 G N -2.383 106.375 108.800 -0.069 0.000 2.259 170 G HA2 0.309 4.617 3.960 0.581 0.000 0.217 170 G HA3 0.309 4.617 3.960 0.581 0.000 0.217 170 G C 1.650 176.508 174.900 -0.070 0.000 1.001 170 G CA 1.127 46.191 45.100 -0.059 0.000 0.627 170 G HN 2.451 nan 8.290 nan 0.000 0.501 171 G N -0.457 108.285 108.800 -0.097 0.000 2.849 171 G HA2 0.686 4.994 3.960 0.581 0.000 0.174 171 G HA3 0.686 4.994 3.960 0.581 0.000 0.174 171 G C 1.467 176.315 174.900 -0.087 0.000 1.370 171 G CA 1.208 46.244 45.100 -0.106 0.000 1.040 171 G HN 1.221 nan 8.290 nan 0.000 0.582 172 A N -1.200 121.569 122.820 -0.084 0.000 2.019 172 A HA 0.240 4.908 4.320 0.581 0.000 0.219 172 A C 1.109 178.648 177.584 -0.075 0.000 1.164 172 A CA 0.780 52.784 52.037 -0.055 0.000 0.644 172 A CB -0.514 18.474 19.000 -0.020 0.000 0.805 172 A HN 0.297 nan 8.150 nan 0.000 0.449 173 L N 0.744 121.889 121.223 -0.129 0.000 2.334 173 L HA 0.370 5.059 4.340 0.581 0.000 0.275 173 L C -2.090 174.707 176.870 -0.122 0.000 1.036 173 L CA -2.441 52.312 54.840 -0.146 0.000 0.807 173 L CB 1.601 43.507 42.059 -0.256 0.000 1.231 173 L HN 0.065 nan 8.230 nan 0.000 0.438 174 P HA 0.104 nan 4.420 nan 0.000 0.272 174 P C -0.845 176.411 177.300 -0.073 0.000 1.240 174 P CA -0.502 62.565 63.100 -0.055 0.000 0.791 174 P CB 0.692 32.382 31.700 -0.017 0.000 0.978 175 A N 1.123 123.912 122.820 -0.052 0.000 2.511 175 A HA 0.356 5.024 4.320 0.581 0.000 0.242 175 A C -0.132 177.441 177.584 -0.018 0.000 1.069 175 A CA 0.022 52.030 52.037 -0.049 0.000 0.763 175 A CB -0.248 18.732 19.000 -0.033 0.000 1.001 175 A HN 0.437 nan 8.150 nan 0.000 0.498 176 V N 4.290 124.193 119.914 -0.019 0.000 2.777 176 V HA 0.447 4.915 4.120 0.581 0.000 0.306 176 V C -0.157 175.962 176.094 0.041 0.000 1.112 176 V CA -0.778 61.550 62.300 0.046 0.000 0.917 176 V CB 1.813 33.706 31.823 0.115 0.000 1.018 176 V HN 1.076 nan 8.190 nan 0.000 0.426 177 R N 3.358 123.896 120.500 0.064 0.000 2.539 177 R HA 0.295 4.983 4.340 0.581 0.000 0.275 177 R C 0.985 177.350 176.300 0.108 0.000 1.077 177 R CA 0.269 56.397 56.100 0.046 0.000 1.097 177 R CB 1.523 31.854 30.300 0.051 0.000 1.018 177 R HN 0.666 nan 8.270 nan 0.000 0.483 178 V N 2.840 122.797 119.914 0.070 0.000 2.392 178 V HA -0.282 4.186 4.120 0.581 0.000 0.249 178 V C 1.302 177.536 176.094 0.232 0.000 1.059 178 V CA 2.184 64.582 62.300 0.163 0.000 1.051 178 V CB -0.211 31.680 31.823 0.112 0.000 0.658 178 V HN 0.758 nan 8.190 nan 0.000 0.455 179 E N 0.022 120.330 120.200 0.180 0.000 2.085 179 E HA -0.209 4.489 4.350 0.581 0.000 0.194 179 E C 1.988 178.671 176.600 0.138 0.000 0.994 179 E CA 1.784 58.283 56.400 0.164 0.000 0.801 179 E CB -0.309 29.472 29.700 0.135 0.000 0.743 179 E HN 0.644 nan 8.360 nan 0.000 0.453 180 D N -0.273 120.208 120.400 0.135 0.000 2.117 180 D HA -0.156 4.832 4.640 0.581 0.000 0.198 180 D C 1.545 177.917 176.300 0.120 0.000 0.982 180 D CA 0.607 54.671 54.000 0.107 0.000 0.828 180 D CB -0.440 40.422 40.800 0.102 0.000 0.967 180 D HN 0.288 nan 8.370 nan 0.000 0.464 181 W N 1.810 123.136 121.300 0.042 0.000 2.333 181 W HA -0.189 4.819 4.660 0.579 0.000 0.316 181 W C 2.017 178.574 176.519 0.063 0.000 1.215 181 W CA 0.980 58.354 57.345 0.048 0.000 1.278 181 W CB -0.465 29.026 29.460 0.052 0.000 1.154 181 W HN -0.073 nan 8.180 nan 0.000 0.486 182 I N 0.443 121.115 120.570 0.170 0.000 2.226 182 I HA -0.329 4.190 4.170 0.581 0.000 0.245 182 I C 2.836 178.933 176.117 -0.034 0.000 1.100 182 I CA 1.725 63.075 61.300 0.083 0.000 1.374 182 I CB -0.825 37.288 38.000 0.187 0.000 1.057 182 I HN -0.084 nan 8.210 nan 0.000 0.413 183 S N 0.334 116.028 115.700 -0.011 0.000 2.382 183 S HA -0.119 4.700 4.470 0.581 0.000 0.228 183 S C 2.189 176.734 174.600 -0.091 0.000 1.027 183 S CA 1.248 59.430 58.200 -0.031 0.000 0.991 183 S CB -0.060 63.141 63.200 0.001 0.000 0.823 183 S HN 0.304 nan 8.310 nan 0.000 0.469 184 R N -0.171 120.232 120.500 -0.160 0.000 2.112 184 R HA 0.257 4.946 4.340 0.581 0.000 0.216 184 R C 1.638 177.751 176.300 -0.311 0.000 1.080 184 R CA 0.610 56.588 56.100 -0.204 0.000 0.996 184 R CB 0.009 30.192 30.300 -0.195 0.000 0.902 184 R HN 0.296 nan 8.270 nan 0.000 0.449 185 R N -0.859 119.306 120.500 -0.559 0.000 2.531 185 R HA 0.157 4.845 4.340 0.581 0.000 0.316 185 R C 1.606 177.652 176.300 -0.422 0.000 0.955 185 R CA 0.170 55.879 56.100 -0.651 0.000 1.120 185 R CB 1.100 30.654 30.300 -1.244 0.000 1.361 185 R HN 0.169 nan 8.270 nan 0.000 0.534 186 G N 0.598 109.224 108.800 -0.290 0.000 2.448 186 G HA2 -0.185 4.124 3.960 0.581 0.000 0.219 186 G HA3 -0.185 4.124 3.960 0.581 0.000 0.219 186 G C 0.949 175.853 174.900 0.007 0.000 1.127 186 G CA 0.759 45.838 45.100 -0.034 0.000 0.766 186 G HN 0.165 nan 8.290 nan 0.000 0.552 187 S N -0.014 115.676 115.700 -0.017 0.000 2.664 187 S HA 0.188 5.006 4.470 0.581 0.000 0.245 187 S C -0.558 174.188 174.600 0.243 0.000 1.019 187 S CA -0.564 57.624 58.200 -0.019 0.000 0.996 187 S CB 0.675 63.843 63.200 -0.053 0.000 0.878 187 S HN 0.263 nan 8.310 nan 0.000 0.493 188 D N 3.950 124.500 120.400 0.250 0.000 2.380 188 D HA 0.311 5.300 4.640 0.581 0.000 0.230 188 D C -2.656 173.775 176.300 0.217 0.000 1.154 188 D CA -2.107 52.004 54.000 0.184 0.000 0.859 188 D CB 0.994 41.809 40.800 0.025 0.000 1.045 188 D HN 0.065 nan 8.370 nan 0.000 0.495 189 P HA 0.059 nan 4.420 nan 0.000 0.268 189 P C -0.519 176.724 177.300 -0.097 0.000 1.205 189 P CA -0.409 62.553 63.100 -0.230 0.000 0.771 189 P CB 0.896 32.471 31.700 -0.207 0.000 0.858 190 V N 1.922 121.763 119.914 -0.121 0.000 2.667 190 V HA 0.289 4.758 4.120 0.581 0.000 0.308 190 V C 0.575 176.651 176.094 -0.030 0.000 1.048 190 V CA -0.627 61.657 62.300 -0.026 0.000 0.928 190 V CB 1.805 33.644 31.823 0.028 0.000 1.004 190 V HN 0.603 nan 8.190 nan 0.000 0.444 191 S N 3.118 118.817 115.700 -0.002 0.000 2.498 191 S HA 0.152 4.970 4.470 0.581 0.000 0.281 191 S C 1.062 175.683 174.600 0.036 0.000 1.265 191 S CA -0.338 57.867 58.200 0.009 0.000 1.071 191 S CB -0.023 63.186 63.200 0.016 0.000 0.894 191 S HN 0.555 nan 8.310 nan 0.000 0.491 192 L N 4.458 125.714 121.223 0.055 0.000 2.131 192 L HA -0.086 4.603 4.340 0.581 0.000 0.210 192 L C 2.180 179.126 176.870 0.127 0.000 1.092 192 L CA 1.475 56.393 54.840 0.131 0.000 0.759 192 L CB -0.391 41.730 42.059 0.103 0.000 0.903 192 L HN 0.644 nan 8.230 nan 0.000 0.435 193 D N -0.268 120.175 120.400 0.071 0.000 2.087 193 D HA -0.206 4.782 4.640 0.581 0.000 0.192 193 D C 2.136 178.472 176.300 0.059 0.000 0.993 193 D CA 1.370 55.406 54.000 0.061 0.000 0.828 193 D CB 0.107 40.931 40.800 0.040 0.000 0.968 193 D HN 0.318 nan 8.370 nan 0.000 0.448 194 E N -0.195 120.030 120.200 0.042 0.000 2.077 194 E HA -0.155 4.543 4.350 0.581 0.000 0.193 194 E C 2.395 178.998 176.600 0.004 0.000 0.989 194 E CA 0.443 56.861 56.400 0.030 0.000 0.800 194 E CB -0.101 29.611 29.700 0.021 0.000 0.746 194 E HN 0.346 nan 8.360 nan 0.000 0.452 195 L N 1.177 122.393 121.223 -0.012 0.000 2.042 195 L HA -0.235 4.453 4.340 0.581 0.000 0.210 195 L C 2.426 179.243 176.870 -0.089 0.000 1.076 195 L CA 1.185 55.953 54.840 -0.121 0.000 0.749 195 L CB -0.421 41.515 42.059 -0.205 0.000 0.893 195 L HN 0.166 nan 8.230 nan 0.000 0.432 196 N N -0.224 118.539 118.700 0.105 0.000 2.149 196 N HA -0.226 4.862 4.740 0.581 0.000 0.188 196 N C 1.878 177.445 175.510 0.095 0.000 1.019 196 N CA 1.471 54.623 53.050 0.170 0.000 0.857 196 N CB 0.046 38.642 38.487 0.182 0.000 0.997 196 N HN 0.311 nan 8.380 nan 0.000 0.426 197 Q N -0.656 119.190 119.800 0.076 0.000 2.046 197 Q HA -0.085 4.603 4.340 0.581 0.000 0.200 197 Q C 1.923 177.987 176.000 0.107 0.000 0.975 197 Q CA 1.136 57.001 55.803 0.104 0.000 0.836 197 Q CB -0.238 28.565 28.738 0.109 0.000 0.896 197 Q HN 0.345 nan 8.270 nan 0.000 0.428 198 L N 0.345 121.557 121.223 -0.018 0.000 2.043 198 L HA -0.170 4.519 4.340 0.581 0.000 0.212 198 L C 1.473 178.169 176.870 -0.290 0.000 1.075 198 L CA 1.766 56.442 54.840 -0.274 0.000 0.752 198 L CB -0.371 41.500 42.059 -0.313 0.000 0.891 198 L HN 0.193 nan 8.230 nan 0.000 0.432 199 L N -0.182 120.957 121.223 -0.139 0.000 2.627 199 L HA 0.209 4.897 4.340 0.581 0.000 0.232 199 L C 1.125 178.035 176.870 0.067 0.000 1.150 199 L CA 0.383 55.173 54.840 -0.083 0.000 0.917 199 L CB -1.467 40.475 42.059 -0.195 0.000 1.104 199 L HN 0.456 nan 8.230 nan 0.000 0.445 200 S N -2.545 113.221 115.700 0.110 0.000 2.672 200 S HA 0.303 5.121 4.470 0.581 0.000 0.276 200 S C 1.216 175.922 174.600 0.177 0.000 1.207 200 S CA -0.717 57.576 58.200 0.155 0.000 1.002 200 S CB 1.397 64.686 63.200 0.149 0.000 0.998 200 S HN 0.079 nan 8.310 nan 0.000 0.542 201 K N 0.299 120.787 120.400 0.148 0.000 2.063 201 K HA -0.118 4.551 4.320 0.581 0.000 0.208 201 K C 1.054 177.738 176.600 0.139 0.000 1.048 201 K CA 1.748 58.114 56.287 0.132 0.000 0.928 201 K CB -0.290 32.266 32.500 0.094 0.000 0.713 201 K HN 0.573 nan 8.250 nan 0.000 0.442 202 D N 0.110 120.586 120.400 0.125 0.000 2.351 202 D HA -0.144 4.844 4.640 0.581 0.000 0.216 202 D C 1.368 177.729 176.300 0.102 0.000 0.968 202 D CA 0.464 54.520 54.000 0.094 0.000 0.899 202 D CB -0.132 40.713 40.800 0.075 0.000 0.907 202 D HN 0.111 nan 8.370 nan 0.000 0.514 203 F N 2.111 122.082 119.950 0.035 0.000 2.120 203 F HA -0.295 4.585 4.527 0.588 0.000 0.300 203 F C 2.361 178.176 175.800 0.025 0.000 1.095 203 F CA 1.843 59.861 58.000 0.030 0.000 1.249 203 F CB -0.382 38.639 39.000 0.034 0.000 0.995 203 F HN -0.027 nan 8.300 nan 0.000 0.480 204 S N -0.467 115.226 115.700 -0.012 0.000 2.419 204 S HA -0.223 4.595 4.470 0.581 0.000 0.235 204 S C 1.638 176.143 174.600 -0.158 0.000 1.019 204 S CA 1.402 59.545 58.200 -0.095 0.000 0.982 204 S CB -0.651 62.572 63.200 0.039 0.000 0.789 204 S HN 0.567 nan 8.310 nan 0.000 0.490 205 K N 0.198 120.525 120.400 -0.120 0.000 2.387 205 K HA 0.343 5.012 4.320 0.581 0.000 0.198 205 K C 0.017 176.543 176.600 -0.124 0.000 1.022 205 K CA -0.129 56.099 56.287 -0.099 0.000 1.128 205 K CB 0.050 32.523 32.500 -0.044 0.000 0.853 205 K HN 0.440 nan 8.250 nan 0.000 0.523 206 M N 1.623 121.099 119.600 -0.207 0.000 2.255 206 M HA 0.184 5.012 4.480 0.581 0.000 0.336 206 M C -2.229 173.970 176.300 -0.169 0.000 1.135 206 M CA -2.000 53.196 55.300 -0.173 0.000 1.145 206 M CB 0.342 32.827 32.600 -0.192 0.000 1.473 206 M HN -0.234 nan 8.290 nan 0.000 0.462 207 P HA -0.022 nan 4.420 nan 0.000 0.269 207 P C -0.294 176.946 177.300 -0.100 0.000 1.217 207 P CA -0.068 62.980 63.100 -0.086 0.000 0.783 207 P CB 0.443 32.110 31.700 -0.054 0.000 0.898 208 D N 0.447 120.798 120.400 -0.081 0.000 2.116 208 D HA -0.182 4.807 4.640 0.581 0.000 0.193 208 D C 1.205 177.466 176.300 -0.064 0.000 0.998 208 D CA 1.603 55.558 54.000 -0.076 0.000 0.836 208 D CB -0.453 40.312 40.800 -0.059 0.000 0.951 208 D HN 0.428 nan 8.370 nan 0.000 0.449 209 D N -0.184 120.185 120.400 -0.051 0.000 2.183 209 D HA -0.061 4.927 4.640 0.581 0.000 0.203 209 D C 2.306 178.593 176.300 -0.022 0.000 0.969 209 D CA 0.254 54.230 54.000 -0.040 0.000 0.842 209 D CB -0.073 40.708 40.800 -0.032 0.000 0.957 209 D HN 0.087 nan 8.370 nan 0.000 0.484 210 V N 1.190 121.091 119.914 -0.023 0.000 2.270 210 V HA -0.259 4.209 4.120 0.581 0.000 0.245 210 V C 2.525 178.638 176.094 0.032 0.000 1.043 210 V CA 1.617 63.917 62.300 0.001 0.000 1.014 210 V CB -0.526 31.290 31.823 -0.013 0.000 0.645 210 V HN 0.166 nan 8.190 nan 0.000 0.447 211 Q N -0.250 119.533 119.800 -0.028 0.000 2.030 211 Q HA -0.208 4.480 4.340 0.581 0.000 0.204 211 Q C 2.355 178.425 176.000 0.117 0.000 0.986 211 Q CA 2.315 58.134 55.803 0.026 0.000 0.843 211 Q CB -0.551 28.057 28.738 -0.217 0.000 0.904 211 Q HN 0.637 nan 8.270 nan 0.000 0.420 212 T N 0.821 115.393 114.554 0.030 0.000 2.699 212 T HA -0.173 4.526 4.350 0.581 0.000 0.268 212 T C 1.740 176.456 174.700 0.027 0.000 1.036 212 T CA 1.240 63.349 62.100 0.016 0.000 1.147 212 T CB -0.140 68.705 68.868 -0.038 0.000 0.862 212 T HN 0.228 nan 8.240 nan 0.000 0.446 213 R N 0.319 120.836 120.500 0.029 0.000 2.093 213 R HA 0.158 4.846 4.340 0.581 0.000 0.224 213 R C 2.550 178.881 176.300 0.051 0.000 1.101 213 R CA 0.651 56.771 56.100 0.033 0.000 0.979 213 R CB -0.559 29.756 30.300 0.026 0.000 0.877 213 R HN 0.388 nan 8.270 nan 0.000 0.441 214 L N 0.740 122.013 121.223 0.084 0.000 2.017 214 L HA -0.202 4.487 4.340 0.581 0.000 0.208 214 L C 2.452 179.343 176.870 0.036 0.000 1.073 214 L CA 1.311 56.200 54.840 0.082 0.000 0.745 214 L CB -0.446 41.710 42.059 0.162 0.000 0.894 214 L HN 0.170 nan 8.230 nan 0.000 0.432 215 L N -0.546 120.711 121.223 0.056 0.000 2.017 215 L HA -0.210 4.478 4.340 0.581 0.000 0.208 215 L C 2.858 179.719 176.870 -0.015 0.000 1.073 215 L CA 1.337 56.172 54.840 -0.007 0.000 0.745 215 L CB -0.738 41.339 42.059 0.030 0.000 0.894 215 L HN 0.237 nan 8.230 nan 0.000 0.432 216 A N -1.001 121.829 122.820 0.017 0.000 1.933 216 A HA -0.233 4.435 4.320 0.581 0.000 0.218 216 A C 2.540 180.156 177.584 0.053 0.000 1.175 216 A CA 2.066 54.123 52.037 0.034 0.000 0.628 216 A CB -0.663 18.360 19.000 0.039 0.000 0.814 216 A HN 0.409 nan 8.150 nan 0.000 0.444 217 S N -0.722 115.004 115.700 0.043 0.000 2.387 217 S HA -0.027 4.791 4.470 0.581 0.000 0.226 217 S C 1.835 176.475 174.600 0.066 0.000 1.026 217 S CA 1.302 59.532 58.200 0.050 0.000 0.972 217 S CB -0.396 62.827 63.200 0.038 0.000 0.814 217 S HN 0.487 nan 8.310 nan 0.000 0.477 218 I N 0.088 120.678 120.570 0.032 0.000 2.585 218 I HA 0.128 4.646 4.170 0.581 0.000 0.254 218 I C 1.443 177.594 176.117 0.057 0.000 1.129 218 I CA 0.801 62.113 61.300 0.020 0.000 1.455 218 I CB 0.065 38.013 38.000 -0.087 0.000 1.111 218 I HN 0.261 nan 8.210 nan 0.000 0.433 219 L N -0.673 120.537 121.223 -0.021 0.000 2.966 219 L HA 0.234 4.922 4.340 0.581 0.000 0.262 219 L C 0.564 177.414 176.870 -0.033 0.000 1.165 219 L CA 0.020 54.737 54.840 -0.206 0.000 0.978 219 L CB 0.507 42.324 42.059 -0.403 0.000 1.337 219 L HN 0.143 nan 8.230 nan 0.000 0.563 220 Q N 0.978 120.882 119.800 0.174 0.000 2.282 220 Q HA 0.246 4.934 4.340 0.581 0.000 0.260 220 Q C 0.709 176.914 176.000 0.340 0.000 0.964 220 Q CA -0.119 55.810 55.803 0.209 0.000 0.880 220 Q CB 2.876 31.668 28.738 0.090 0.000 1.286 220 Q HN 0.222 nan 8.270 nan 0.000 0.445 221 I N 2.626 123.409 120.570 0.356 0.000 2.493 221 I HA -0.206 4.312 4.170 0.581 0.000 0.254 221 I C 0.270 176.406 176.117 0.032 0.000 1.160 221 I CA 1.251 62.669 61.300 0.197 0.000 1.445 221 I CB 0.491 38.612 38.000 0.202 0.000 1.086 221 I HN 0.553 nan 8.210 nan 0.000 0.433 222 D N 1.063 121.499 120.400 0.061 0.000 2.402 222 D HA 0.059 5.047 4.640 0.581 0.000 0.216 222 D C 0.158 176.482 176.300 0.040 0.000 1.128 222 D CA 0.025 54.043 54.000 0.029 0.000 0.833 222 D CB 0.345 41.163 40.800 0.029 0.000 0.971 222 D HN 0.227 nan 8.370 nan 0.000 0.503 223 K N 1.225 121.663 120.400 0.063 0.000 3.035 223 K HA -0.191 4.478 4.320 0.581 0.000 0.262 223 K C -0.342 176.296 176.600 0.064 0.000 1.024 223 K CA 0.450 56.775 56.287 0.064 0.000 0.748 223 K CB -1.078 31.450 32.500 0.046 0.000 1.247 223 K HN 0.091 nan 8.250 nan 0.000 0.482 224 D N 0.510 120.953 120.400 0.071 0.000 2.428 224 D HA 0.142 5.131 4.640 0.581 0.000 0.221 224 D C -1.372 174.986 176.300 0.097 0.000 1.123 224 D CA -2.549 51.506 54.000 0.091 0.000 0.869 224 D CB 1.156 42.005 40.800 0.083 0.000 1.032 224 D HN -0.061 nan 8.370 nan 0.000 0.506 225 P HA -0.130 nan 4.420 nan 0.000 0.225 225 P C 0.895 178.170 177.300 -0.041 0.000 1.148 225 P CA 0.948 64.054 63.100 0.010 0.000 0.779 225 P CB 0.105 31.784 31.700 -0.036 0.000 0.780 226 H N -0.458 118.617 119.070 0.010 0.000 2.547 226 H HA 0.098 5.003 4.556 0.580 0.000 0.272 226 H C 1.404 176.735 175.328 0.004 0.000 0.989 226 H CA 0.627 56.679 56.048 0.006 0.000 1.214 226 H CB 0.227 29.993 29.762 0.006 0.000 1.389 226 H HN 0.153 nan 8.280 nan 0.000 0.577 227 K N 1.164 121.627 120.400 0.105 0.000 2.444 227 K HA 0.123 4.791 4.320 0.581 0.000 0.193 227 K C 0.250 176.861 176.600 0.018 0.000 1.024 227 K CA 0.076 56.396 56.287 0.054 0.000 1.077 227 K CB 0.701 33.231 32.500 0.050 0.000 0.833 227 K HN 0.003 nan 8.250 nan 0.000 0.517 228 V N 1.923 121.841 119.914 0.006 0.000 2.435 228 V HA 0.130 4.598 4.120 0.581 0.000 0.290 228 V C -0.419 175.666 176.094 -0.016 0.000 1.030 228 V CA -0.941 61.352 62.300 -0.011 0.000 0.881 228 V CB 1.845 33.663 31.823 -0.008 0.000 0.983 228 V HN 0.008 nan 8.190 nan 0.000 0.445 229 D N 3.565 123.955 120.400 -0.016 0.000 2.477 229 D HA 0.275 5.263 4.640 0.581 0.000 0.239 229 D C 0.850 177.146 176.300 -0.006 0.000 1.102 229 D CA -0.560 53.432 54.000 -0.013 0.000 0.901 229 D CB 1.086 41.879 40.800 -0.012 0.000 1.026 229 D HN 0.494 nan 8.370 nan 0.000 0.515 230 I N 0.814 121.381 120.570 -0.005 0.000 2.756 230 I HA -0.056 4.462 4.170 0.581 0.000 0.262 230 I C 1.479 177.601 176.117 0.009 0.000 1.225 230 I CA 0.936 62.239 61.300 0.006 0.000 1.472 230 I CB -0.128 37.864 38.000 -0.014 0.000 1.094 230 I HN 0.029 nan 8.210 nan 0.000 0.454 231 K N 1.190 121.593 120.400 0.005 0.000 2.442 231 K HA -0.016 4.653 4.320 0.581 0.000 0.198 231 K C 1.432 178.054 176.600 0.037 0.000 1.044 231 K CA 0.724 57.020 56.287 0.015 0.000 0.948 231 K CB -0.089 32.415 32.500 0.008 0.000 0.762 231 K HN 0.322 nan 8.250 nan 0.000 0.472 232 K N 0.541 120.958 120.400 0.029 0.000 2.404 232 K HA 0.116 4.785 4.320 0.581 0.000 0.194 232 K C 0.397 177.020 176.600 0.039 0.000 1.023 232 K CA 0.136 56.439 56.287 0.028 0.000 1.094 232 K CB 0.161 32.650 32.500 -0.019 0.000 0.841 232 K HN 0.162 nan 8.250 nan 0.000 0.523 233 L N 1.697 122.964 121.223 0.074 0.000 2.456 233 L HA 0.015 4.704 4.340 0.581 0.000 0.272 233 L C 0.452 177.470 176.870 0.246 0.000 1.189 233 L CA 0.228 55.137 54.840 0.114 0.000 0.846 233 L CB 0.125 42.258 42.059 0.122 0.000 1.111 233 L HN 0.143 nan 8.230 nan 0.000 0.475 234 H N 4.749 123.851 119.070 0.053 0.000 2.746 234 H HA 0.154 5.059 4.556 0.581 0.000 0.269 234 H C 0.805 176.164 175.328 0.051 0.000 1.248 234 H CA -0.590 55.482 56.048 0.039 0.000 1.258 234 H CB 0.821 30.602 29.762 0.031 0.000 1.441 234 H HN 0.600 nan 8.280 nan 0.000 0.508 235 L N 1.345 122.648 121.223 0.132 0.000 2.261 235 L HA -0.165 4.524 4.340 0.581 0.000 0.216 235 L C 1.156 178.069 176.870 0.072 0.000 1.114 235 L CA 0.988 55.878 54.840 0.083 0.000 0.777 235 L CB -0.029 42.047 42.059 0.028 0.000 0.910 235 L HN 0.594 nan 8.230 nan 0.000 0.440 236 D N 0.015 120.448 120.400 0.056 0.000 2.349 236 D HA 0.084 5.072 4.640 0.581 0.000 0.214 236 D C 1.136 177.473 176.300 0.061 0.000 1.063 236 D CA 0.212 54.236 54.000 0.039 0.000 0.847 236 D CB 0.263 41.064 40.800 0.001 0.000 0.933 236 D HN 0.195 nan 8.370 nan 0.000 0.513 237 G N 0.875 109.739 108.800 0.107 0.000 2.491 237 G HA2 0.128 4.437 3.960 0.581 0.000 0.238 237 G HA3 0.128 4.437 3.960 0.581 0.000 0.238 237 G C 0.143 175.091 174.900 0.080 0.000 1.277 237 G CA -0.165 45.000 45.100 0.108 0.000 0.851 237 G HN -0.050 nan 8.290 nan 0.000 0.573 238 K N -0.482 119.949 120.400 0.051 0.000 2.098 238 K HA 0.536 5.204 4.320 0.581 0.000 0.257 238 K C -0.342 176.283 176.600 0.041 0.000 0.999 238 K CA -0.565 55.745 56.287 0.037 0.000 0.924 238 K CB 1.632 34.136 32.500 0.007 0.000 1.028 238 K HN 0.309 nan 8.250 nan 0.000 0.466 239 L N 1.582 122.836 121.223 0.051 0.000 2.325 239 L HA 0.467 5.156 4.340 0.581 0.000 0.281 239 L C -1.167 175.740 176.870 0.062 0.000 1.004 239 L CA -0.033 54.850 54.840 0.072 0.000 0.823 239 L CB 1.051 43.181 42.059 0.118 0.000 1.236 239 L HN 0.501 nan 8.230 nan 0.000 0.415 240 R N 4.667 125.197 120.500 0.050 0.000 2.807 240 R HA 0.823 5.511 4.340 0.581 0.000 0.276 240 R C -1.520 174.912 176.300 0.221 0.000 0.979 240 R CA -0.545 55.572 56.100 0.028 0.000 0.928 240 R CB 2.058 32.332 30.300 -0.043 0.000 1.191 240 R HN 0.628 nan 8.270 nan 0.000 0.471 241 F N -1.179 118.851 119.950 0.133 0.000 2.668 241 F HA 0.878 5.720 4.527 0.524 0.000 0.309 241 F C -1.594 174.082 175.800 -0.206 0.000 1.117 241 F CA -1.238 56.775 58.000 0.021 0.000 0.951 241 F CB 1.644 40.604 39.000 -0.066 0.000 1.323 241 F HN 0.576 nan 8.300 nan 0.000 0.451 242 A N 1.427 124.143 122.820 -0.174 0.000 2.449 242 A HA 0.854 5.523 4.320 0.581 0.000 0.302 242 A C -0.942 176.637 177.584 -0.009 0.000 1.048 242 A CA -0.239 51.581 52.037 -0.361 0.000 0.708 242 A CB 1.521 19.938 19.000 -0.972 0.000 1.274 242 A HN 1.485 nan 8.150 nan 0.000 0.410 243 S N 1.020 116.793 115.700 0.123 0.000 2.638 243 S HA 0.872 5.690 4.470 0.581 0.000 0.302 243 S C -0.840 174.023 174.600 0.439 0.000 1.096 243 S CA -0.561 57.849 58.200 0.349 0.000 0.953 243 S CB 1.709 65.164 63.200 0.426 0.000 1.107 243 S HN 1.073 nan 8.310 nan 0.000 0.503 244 H N 0.879 120.205 119.070 0.427 0.000 3.087 244 H HA 0.250 5.088 4.556 0.470 0.000 0.348 244 H C -0.917 174.564 175.328 0.255 0.000 1.092 244 H CA -0.359 55.885 56.048 0.326 0.000 1.285 244 H CB 1.769 31.699 29.762 0.281 0.000 1.875 244 H HN 1.030 nan 8.280 nan 0.000 0.512 245 E N 3.765 124.078 120.200 0.188 0.000 2.422 245 E HA 0.250 4.948 4.350 0.581 0.000 0.260 245 E C -0.965 175.727 176.600 0.155 0.000 1.108 245 E CA -0.331 55.977 56.400 -0.153 0.000 0.943 245 E CB 1.019 30.503 29.700 -0.360 0.000 0.961 245 E HN 0.466 nan 8.360 nan 0.000 0.443 246 Y N -1.313 118.915 120.300 -0.121 0.000 2.562 246 Y HA 0.401 5.268 4.550 0.529 0.000 0.345 246 Y C -1.407 174.477 175.900 -0.027 0.000 1.045 246 Y CA -1.734 56.325 58.100 -0.069 0.000 1.028 246 Y CB 1.328 39.710 38.460 -0.130 0.000 1.297 246 Y HN 0.546 nan 8.280 nan 0.000 0.463 247 D N 2.548 123.036 120.400 0.146 0.000 2.317 247 D HA 0.098 5.086 4.640 0.581 0.000 0.252 247 D C 0.445 176.945 176.300 0.333 0.000 1.174 247 D CA -0.242 53.839 54.000 0.134 0.000 0.866 247 D CB 0.503 41.364 40.800 0.101 0.000 1.127 247 D HN 0.580 nan 8.370 nan 0.000 0.467 248 F N 4.101 124.153 119.950 0.169 0.000 2.126 248 F HA -0.129 4.739 4.527 0.570 0.000 0.299 248 F C 1.921 177.865 175.800 0.239 0.000 1.096 248 F CA 1.458 59.653 58.000 0.326 0.000 1.255 248 F CB 0.136 39.261 39.000 0.208 0.000 0.997 248 F HN 0.417 nan 8.300 nan 0.000 0.479 249 R N -0.581 119.979 120.500 0.101 0.000 2.115 249 R HA -0.170 4.518 4.340 0.581 0.000 0.230 249 R C 2.173 178.426 176.300 -0.078 0.000 1.111 249 R CA 1.251 57.324 56.100 -0.046 0.000 0.976 249 R CB -0.495 29.835 30.300 0.049 0.000 0.870 249 R HN 0.284 nan 8.270 nan 0.000 0.445 250 Q N 0.497 120.303 119.800 0.011 0.000 2.084 250 Q HA -0.166 4.522 4.340 0.581 0.000 0.202 250 Q C 1.672 177.682 176.000 0.015 0.000 0.978 250 Q CA 1.480 57.292 55.803 0.014 0.000 0.844 250 Q CB -0.405 28.362 28.738 0.049 0.000 0.898 250 Q HN 0.235 nan 8.270 nan 0.000 0.426 251 F N 1.144 121.011 119.950 -0.139 0.000 2.065 251 F HA -0.257 4.638 4.527 0.614 0.000 0.298 251 F C 1.869 177.513 175.800 -0.260 0.000 1.112 251 F CA 2.201 60.069 58.000 -0.219 0.000 1.212 251 F CB -0.769 38.071 39.000 -0.267 0.000 0.975 251 F HN 0.210 nan 8.300 nan 0.000 0.476 252 Q N -0.234 119.173 119.800 -0.656 0.000 2.096 252 Q HA -0.247 4.441 4.340 0.581 0.000 0.204 252 Q C 2.485 178.274 176.000 -0.353 0.000 0.982 252 Q CA 1.923 57.321 55.803 -0.676 0.000 0.850 252 Q CB -0.377 28.018 28.738 -0.571 0.000 0.901 252 Q HN 0.446 nan 8.270 nan 0.000 0.422 253 R N 0.528 120.899 120.500 -0.215 0.000 2.073 253 R HA -0.133 4.556 4.340 0.581 0.000 0.234 253 R C 1.867 178.131 176.300 -0.060 0.000 1.134 253 R CA 1.502 57.539 56.100 -0.106 0.000 0.952 253 R CB 0.030 30.291 30.300 -0.066 0.000 0.850 253 R HN 0.263 nan 8.270 nan 0.000 0.433 254 N N 0.521 119.188 118.700 -0.055 0.000 2.104 254 N HA -0.167 4.921 4.740 0.581 0.000 0.190 254 N C 1.553 177.073 175.510 0.015 0.000 1.024 254 N CA 1.632 54.681 53.050 -0.002 0.000 0.853 254 N CB -0.407 38.093 38.487 0.020 0.000 1.008 254 N HN 0.309 nan 8.380 nan 0.000 0.424 255 A N 0.853 123.615 122.820 -0.097 0.000 1.969 255 A HA -0.121 4.548 4.320 0.581 0.000 0.218 255 A C 2.184 179.708 177.584 -0.100 0.000 1.169 255 A CA 0.994 52.959 52.037 -0.121 0.000 0.635 255 A CB -0.442 18.385 19.000 -0.289 0.000 0.810 255 A HN 0.274 nan 8.150 nan 0.000 0.445 256 Q N -1.712 118.025 119.800 -0.105 0.000 2.046 256 Q HA -0.210 4.479 4.340 0.581 0.000 0.200 256 Q C 1.944 177.921 176.000 -0.039 0.000 0.975 256 Q CA 1.899 57.654 55.803 -0.080 0.000 0.836 256 Q CB -0.300 28.392 28.738 -0.077 0.000 0.896 256 Q HN 0.815 nan 8.270 nan 0.000 0.428 257 Y N 0.623 120.869 120.300 -0.091 0.000 2.081 257 Y HA -0.306 4.592 4.550 0.580 0.000 0.280 257 Y C 2.052 177.908 175.900 -0.072 0.000 1.163 257 Y CA 1.923 59.981 58.100 -0.071 0.000 1.135 257 Y CB -0.451 37.972 38.460 -0.061 0.000 0.970 257 Y HN -0.100 nan 8.280 nan 0.000 0.498 258 V N 0.600 120.518 119.914 0.007 0.000 2.343 258 V HA -0.325 4.143 4.120 0.581 0.000 0.247 258 V C 2.670 178.660 176.094 -0.174 0.000 1.051 258 V CA 1.880 64.126 62.300 -0.090 0.000 1.036 258 V CB -1.603 30.208 31.823 -0.020 0.000 0.654 258 V HN 0.604 nan 8.190 nan 0.000 0.451 259 A N 0.577 123.317 122.820 -0.134 0.000 2.125 259 A HA -0.022 4.646 4.320 0.581 0.000 0.219 259 A C 2.126 179.622 177.584 -0.147 0.000 1.156 259 A CA 1.330 53.293 52.037 -0.124 0.000 0.671 259 A CB -0.907 18.035 19.000 -0.097 0.000 0.794 259 A HN 0.581 nan 8.150 nan 0.000 0.459 260 G N -0.779 107.897 108.800 -0.207 0.000 3.028 260 G HA2 0.207 4.515 3.960 0.581 0.000 0.205 260 G HA3 0.207 4.515 3.960 0.581 0.000 0.205 260 G C 0.610 175.391 174.900 -0.199 0.000 1.182 260 G CA 0.192 45.170 45.100 -0.205 0.000 0.860 260 G HN 0.734 nan 8.290 nan 0.000 0.507 261 L N -1.183 119.935 121.223 -0.174 0.000 3.879 261 L HA -0.174 4.514 4.340 0.581 0.000 0.481 261 L C 0.453 177.209 176.870 -0.190 0.000 1.232 261 L CA 0.939 55.690 54.840 -0.147 0.000 0.736 261 L CB -1.252 40.749 42.059 -0.096 0.000 1.511 261 L HN 0.441 nan 8.230 nan 0.000 0.830 262 G N 0.000 108.618 108.800 -0.303 0.000 5.446 262 G HA2 0.000 4.308 3.960 0.581 0.000 0.244 262 G HA3 0.000 4.308 3.960 0.581 0.000 0.244 262 G CA 0.000 44.862 45.100 -0.397 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925