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 1sq4_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSSYYAPHGG HPAXXXXXXD RAXFTEAYAV IPKGVXRDIV TSHLPFWDNX DATA SEQUENCE RXWVIARPLS GFAETFSQYI VELAPNGGSD KPEQDPNAEA VLFVVEGELS DATA SEQUENCE LTLQGQVHAX QPGGYAFIPP GADYKVRNTT GQHTRFHWIR KHYQKVDGVP DATA SEQUENCE LPEAFVTNEQ DIQPLVXPDT EGRWSTTRFV DXSDXRHDXH VNIVNFEPGG DATA SEQUENCE VIPFAETHVX EHGLYVLEGK AVYRLNQDWV EVEAGDFXWL RAFCPQACYS DATA SEQUENCE GGPGRFRYLL YKDVNRHXRL TLN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.309 56.287 0.037 0.000 0.838 3 K CB 0.000 32.529 32.500 0.049 0.000 1.064 4 S N 1.333 117.014 115.700 -0.032 0.000 2.565 4 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 4 S C -0.173 174.191 174.600 -0.393 0.000 1.326 4 S CA -0.581 57.507 58.200 -0.187 0.000 1.045 4 S CB 0.746 63.823 63.200 -0.205 0.000 0.918 4 S HN 0.565 nan 8.310 nan 0.000 0.505 5 S N 1.775 117.242 115.700 -0.389 0.000 2.509 5 S HA 0.706 5.176 4.470 -0.000 0.000 0.297 5 S C -1.329 173.007 174.600 -0.439 0.000 1.118 5 S CA -0.800 57.214 58.200 -0.311 0.000 1.074 5 S CB 0.382 63.539 63.200 -0.071 0.000 1.038 5 S HN 0.578 nan 8.310 nan 0.000 0.498 6 Y N 0.312 120.710 120.300 0.163 0.000 2.409 6 Y HA 0.461 5.011 4.550 -0.000 0.000 0.343 6 Y C -0.257 175.791 175.900 0.247 0.000 0.973 6 Y CA -1.350 56.890 58.100 0.233 0.000 1.064 6 Y CB 0.926 39.518 38.460 0.220 0.000 1.207 6 Y HN 0.812 nan 8.280 nan 0.000 0.452 7 Y N 2.273 122.775 120.300 0.336 0.000 2.397 7 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 7 Y C -0.479 175.616 175.900 0.324 0.000 1.213 7 Y CA -0.615 57.641 58.100 0.260 0.000 1.391 7 Y CB 0.528 39.110 38.460 0.202 0.000 1.293 7 Y HN 0.700 nan 8.280 nan 0.000 0.557 8 A N 7.108 129.707 122.820 -0.369 0.000 2.427 8 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 8 A C -3.031 174.382 177.584 -0.285 0.000 1.036 8 A CA -1.937 50.055 52.037 -0.076 0.000 0.701 8 A CB 1.162 20.211 19.000 0.082 0.000 1.250 8 A HN 0.583 nan 8.150 nan 0.000 0.412 9 P HA 0.317 nan 4.420 nan 0.000 0.267 9 P C -0.206 177.053 177.300 -0.068 0.000 1.205 9 P CA 0.499 63.456 63.100 -0.238 0.000 0.765 9 P CB 0.573 31.801 31.700 -0.786 0.000 0.828 10 H N 1.467 120.418 119.070 -0.197 0.000 2.594 10 H HA 0.248 4.804 4.556 -0.000 0.000 0.274 10 H C 1.536 176.902 175.328 0.063 0.000 0.982 10 H CA 1.350 57.373 56.048 -0.041 0.000 1.228 10 H CB 0.205 29.911 29.762 -0.093 0.000 1.447 10 H HN 0.650 nan 8.280 nan 0.000 0.485 11 G N -0.354 108.522 108.800 0.127 0.000 3.355 11 G HA2 0.002 3.962 3.960 -0.000 0.000 0.247 11 G HA3 0.002 3.962 3.960 -0.000 0.000 0.247 11 G C 0.901 175.807 174.900 0.009 0.000 1.818 11 G CA 0.347 45.530 45.100 0.138 0.000 1.309 11 G HN 1.072 nan 8.290 nan 0.000 0.546 12 G N -0.012 108.728 108.800 -0.100 0.000 2.740 12 G HA2 0.065 4.025 3.960 -0.000 0.000 0.250 12 G HA3 0.065 4.025 3.960 -0.000 0.000 0.250 12 G C -0.133 174.533 174.900 -0.390 0.000 1.358 12 G CA 0.680 45.625 45.100 -0.259 0.000 0.897 12 G HN 1.835 nan 8.290 nan 0.000 0.567 13 H N 1.148 120.254 119.070 0.061 0.000 2.317 13 H HA 0.316 4.872 4.556 -0.000 0.000 0.231 13 H C -1.573 173.781 175.328 0.044 0.000 1.442 13 H CA -0.463 55.617 56.048 0.053 0.000 1.336 13 H CB 0.012 29.801 29.762 0.045 0.000 1.533 13 H HN 0.596 nan 8.280 nan 0.000 0.522 14 P HA 0.391 nan 4.420 nan 0.000 0.268 14 P C -0.337 177.009 177.300 0.077 0.000 1.205 14 P CA -0.208 62.938 63.100 0.078 0.000 0.771 14 P CB 1.571 33.305 31.700 0.057 0.000 0.858 23 R N 0.923 121.431 120.500 0.013 0.000 2.468 23 R HA 0.564 4.904 4.340 -0.000 0.000 0.280 23 R C 0.537 176.828 176.300 -0.016 0.000 0.963 23 R CA -0.328 55.772 56.100 0.000 0.000 1.083 23 R CB 0.722 31.015 30.300 -0.012 0.000 1.200 23 R HN 0.301 nan 8.270 nan 0.000 0.541 27 T N -2.502 111.888 114.554 -0.274 0.000 2.870 27 T HA 0.423 4.773 4.350 -0.000 0.000 0.277 27 T C 0.947 175.562 174.700 -0.143 0.000 1.000 27 T CA -0.491 61.432 62.100 -0.294 0.000 0.982 27 T CB 1.717 70.207 68.868 -0.630 0.000 1.249 27 T HN 0.436 nan 8.240 nan 0.000 0.589 28 E N -0.029 120.122 120.200 -0.083 0.000 2.427 28 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 28 E C 1.478 178.100 176.600 0.037 0.000 1.028 28 E CA 0.990 57.392 56.400 0.004 0.000 0.864 28 E CB -0.476 29.235 29.700 0.018 0.000 0.813 28 E HN 0.719 nan 8.360 nan 0.000 0.514 29 A N -0.318 122.507 122.820 0.009 0.000 2.211 29 A HA 0.340 4.660 4.320 -0.000 0.000 0.208 29 A C 0.402 178.090 177.584 0.173 0.000 1.250 29 A CA 0.338 52.442 52.037 0.111 0.000 0.935 29 A CB 0.136 19.235 19.000 0.165 0.000 0.982 29 A HN 0.351 nan 8.150 nan 0.000 0.490 30 Y N -3.845 116.476 120.300 0.035 0.000 2.725 30 Y HA 0.772 5.322 4.550 -0.000 0.000 0.333 30 Y C -0.722 175.200 175.900 0.037 0.000 1.242 30 Y CA -1.365 56.741 58.100 0.009 0.000 1.059 30 Y CB 0.597 39.007 38.460 -0.083 0.000 1.306 30 Y HN 0.374 nan 8.280 nan 0.000 0.454 31 A N 0.729 123.676 122.820 0.212 0.000 2.572 31 A HA 0.815 5.135 4.320 -0.000 0.000 0.295 31 A C -2.184 175.406 177.584 0.010 0.000 1.072 31 A CA -0.805 51.223 52.037 -0.015 0.000 0.691 31 A CB 1.819 20.861 19.000 0.070 0.000 1.291 31 A HN 0.991 nan 8.150 nan 0.000 0.404 32 V N 2.292 122.089 119.914 -0.195 0.000 2.569 32 V HA 0.499 4.618 4.120 -0.000 0.000 0.301 32 V C -0.735 175.253 176.094 -0.178 0.000 1.044 32 V CA -0.164 62.060 62.300 -0.128 0.000 0.874 32 V CB 1.363 33.146 31.823 -0.067 0.000 1.002 32 V HN 0.884 nan 8.190 nan 0.000 0.424 33 I N 3.165 123.728 120.570 -0.013 0.000 2.382 33 I HA 0.685 4.855 4.170 -0.000 0.000 0.285 33 I C -2.776 173.370 176.117 0.047 0.000 1.007 33 I CA -2.317 59.012 61.300 0.048 0.000 1.142 33 I CB 1.768 39.880 38.000 0.188 0.000 1.289 33 I HN 0.325 nan 8.210 nan 0.000 0.453 34 P HA 0.111 nan 4.420 nan 0.000 0.270 34 P C 0.338 177.622 177.300 -0.027 0.000 1.223 34 P CA -0.466 62.618 63.100 -0.027 0.000 0.785 34 P CB 0.709 32.396 31.700 -0.021 0.000 0.923 35 K N 0.809 121.157 120.400 -0.087 0.000 2.209 35 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 35 K C 1.819 178.386 176.600 -0.054 0.000 1.048 35 K CA 1.670 57.897 56.287 -0.101 0.000 0.940 35 K CB -1.292 31.065 32.500 -0.237 0.000 0.729 35 K HN 0.505 nan 8.250 nan 0.000 0.451 36 G N 1.803 110.586 108.800 -0.029 0.000 2.601 36 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 36 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 36 G C 0.620 175.528 174.900 0.015 0.000 1.132 36 G CA 0.315 45.415 45.100 -0.000 0.000 0.761 36 G HN 0.138 nan 8.290 nan 0.000 0.550 40 D N 1.155 121.712 120.400 0.262 0.000 2.084 40 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 40 D C 1.610 177.971 176.300 0.102 0.000 0.990 40 D CA 1.680 55.785 54.000 0.176 0.000 0.826 40 D CB -0.014 40.853 40.800 0.113 0.000 0.971 40 D HN 0.648 nan 8.370 nan 0.000 0.453 41 I N -1.049 119.590 120.570 0.115 0.000 3.492 41 I HA 0.004 4.174 4.170 -0.000 0.000 0.305 41 I C 1.256 177.409 176.117 0.061 0.000 1.256 41 I CA 0.415 61.761 61.300 0.077 0.000 1.244 41 I CB 0.022 38.071 38.000 0.081 0.000 1.001 41 I HN -0.197 nan 8.210 nan 0.000 0.536 42 V N 0.933 120.892 119.914 0.075 0.000 3.398 42 V HA 0.109 4.229 4.120 -0.000 0.000 0.298 42 V C 1.085 177.157 176.094 -0.037 0.000 1.496 42 V CA 0.630 62.967 62.300 0.062 0.000 1.044 42 V CB 0.201 32.110 31.823 0.142 0.000 0.880 42 V HN 0.678 nan 8.190 nan 0.000 0.443 43 T N -0.226 114.209 114.554 -0.198 0.000 2.802 43 T HA 0.452 4.802 4.350 -0.000 0.000 0.305 43 T C 0.370 174.819 174.700 -0.419 0.000 1.053 43 T CA -0.028 61.750 62.100 -0.537 0.000 1.058 43 T CB 1.293 69.674 68.868 -0.812 0.000 0.988 43 T HN 0.297 nan 8.240 nan 0.000 0.539 44 S N 0.013 115.364 115.700 -0.581 0.000 2.759 44 S HA 0.595 5.065 4.470 -0.000 0.000 0.310 44 S C -0.790 173.330 174.600 -0.800 0.000 1.123 44 S CA -0.907 57.003 58.200 -0.483 0.000 0.959 44 S CB 0.863 63.815 63.200 -0.413 0.000 1.172 44 S HN 0.817 nan 8.310 nan 0.000 0.539 45 H N -0.193 118.695 119.070 -0.304 0.000 2.996 45 H HA 0.501 5.057 4.556 -0.000 0.000 0.368 45 H C -1.394 173.777 175.328 -0.261 0.000 1.185 45 H CA -0.465 55.419 56.048 -0.274 0.000 1.160 45 H CB 1.291 30.944 29.762 -0.183 0.000 1.820 45 H HN 0.295 nan 8.280 nan 0.000 0.547 46 L N 2.428 123.570 121.223 -0.135 0.000 2.354 46 L HA 0.403 4.743 4.340 -0.000 0.000 0.269 46 L C -2.227 174.728 176.870 0.142 0.000 1.005 46 L CA -1.973 52.828 54.840 -0.066 0.000 0.819 46 L CB 2.275 44.227 42.059 -0.178 0.000 1.311 46 L HN 0.313 nan 8.230 nan 0.000 0.423 47 P HA 0.131 nan 4.420 nan 0.000 0.268 47 P C -0.682 176.682 177.300 0.106 0.000 1.208 47 P CA -0.010 63.010 63.100 -0.134 0.000 0.777 47 P CB 0.127 31.600 31.700 -0.380 0.000 0.875 48 F N -2.607 117.431 119.950 0.146 0.000 3.080 48 F HA -0.168 4.359 4.527 -0.000 0.000 0.292 48 F C -0.490 175.266 175.800 -0.074 0.000 0.891 48 F CA 0.647 58.660 58.000 0.022 0.000 1.086 48 F CB -2.694 36.272 39.000 -0.058 0.000 1.095 48 F HN 0.307 nan 8.300 nan 0.000 0.633 49 W N 0.912 122.286 121.300 0.122 0.000 2.785 49 W HA 0.569 5.229 4.660 -0.000 0.000 0.333 49 W C -0.285 176.269 176.519 0.058 0.000 1.062 49 W CA -0.602 56.799 57.345 0.095 0.000 1.233 49 W CB 1.160 30.677 29.460 0.094 0.000 1.413 49 W HN -0.148 nan 8.180 nan 0.000 0.489 50 D N 4.251 124.787 120.400 0.226 0.000 2.217 50 D HA 0.227 4.867 4.640 -0.000 0.000 0.243 50 D C 0.301 176.691 176.300 0.150 0.000 1.054 50 D CA -0.144 53.938 54.000 0.137 0.000 0.838 50 D CB 1.060 41.892 40.800 0.054 0.000 1.162 50 D HN 0.387 nan 8.370 nan 0.000 0.472 56 V N 4.906 124.852 119.914 0.054 0.000 2.481 56 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 56 V C -0.204 175.917 176.094 0.046 0.000 1.042 56 V CA -0.559 61.777 62.300 0.061 0.000 0.928 56 V CB 1.825 33.632 31.823 -0.027 0.000 0.986 56 V HN 0.318 nan 8.190 nan 0.000 0.462 57 I N 4.600 125.165 120.570 -0.009 0.000 2.623 57 I HA 0.817 4.987 4.170 -0.000 0.000 0.275 57 I C -0.161 175.853 176.117 -0.172 0.000 1.108 57 I CA -0.289 60.921 61.300 -0.149 0.000 1.120 57 I CB 0.598 38.396 38.000 -0.336 0.000 1.249 57 I HN 0.729 nan 8.210 nan 0.000 0.500 58 A N 5.216 127.967 122.820 -0.114 0.000 2.594 58 A HA 0.811 5.131 4.320 -0.000 0.000 0.291 58 A C -0.061 177.434 177.584 -0.150 0.000 1.105 58 A CA -0.823 51.136 52.037 -0.130 0.000 0.694 58 A CB 1.145 20.090 19.000 -0.092 0.000 1.291 58 A HN 0.497 nan 8.150 nan 0.000 0.410 59 R N -1.036 119.327 120.500 -0.228 0.000 3.158 59 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 59 R C -1.921 174.272 176.300 -0.178 0.000 0.900 59 R CA 0.698 56.664 56.100 -0.223 0.000 0.618 59 R CB -1.635 28.590 30.300 -0.126 0.000 1.061 59 R HN 0.527 nan 8.270 nan 0.000 0.471 60 P HA -0.081 nan 4.420 nan 0.000 0.218 60 P C 0.048 177.418 177.300 0.118 0.000 1.149 60 P CA 1.001 64.102 63.100 0.000 0.000 0.817 60 P CB 0.289 32.031 31.700 0.070 0.000 0.785 61 L N -2.188 119.019 121.223 -0.027 0.000 2.393 61 L HA 0.419 4.759 4.340 -0.000 0.000 0.260 61 L C 0.116 177.022 176.870 0.060 0.000 1.002 61 L CA -1.057 53.859 54.840 0.127 0.000 0.818 61 L CB 1.760 43.986 42.059 0.278 0.000 1.369 61 L HN -0.349 nan 8.230 nan 0.000 0.412 62 S N 0.396 116.139 115.700 0.072 0.000 2.584 62 S HA 0.643 5.113 4.470 -0.000 0.000 0.270 62 S C 0.448 175.110 174.600 0.103 0.000 1.346 62 S CA 0.767 58.997 58.200 0.051 0.000 1.018 62 S CB 0.383 63.603 63.200 0.034 0.000 0.899 62 S HN 1.315 nan 8.310 nan 0.000 0.542 63 G N 2.598 111.451 108.800 0.089 0.000 2.545 63 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.211 63 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.211 63 G C -0.496 174.505 174.900 0.169 0.000 1.167 63 G CA -0.141 45.049 45.100 0.149 0.000 1.151 63 G HN 0.841 nan 8.290 nan 0.000 0.581 64 F N 3.283 123.324 119.950 0.151 0.000 2.605 64 F HA 0.627 5.153 4.527 -0.000 0.000 0.352 64 F C 1.020 176.972 175.800 0.254 0.000 1.236 64 F CA 0.589 58.694 58.000 0.175 0.000 1.267 64 F CB 0.378 39.488 39.000 0.184 0.000 1.632 64 F HN 0.969 nan 8.300 nan 0.000 0.639 65 A N 3.299 126.173 122.820 0.090 0.000 2.585 65 A HA 0.293 4.613 4.320 -0.000 0.000 0.281 65 A C 0.666 178.186 177.584 -0.107 0.000 0.945 65 A CA -0.327 51.725 52.037 0.026 0.000 1.031 65 A CB -0.217 18.651 19.000 -0.219 0.000 1.221 65 A HN 0.585 nan 8.150 nan 0.000 0.496 66 E N -0.659 119.432 120.200 -0.182 0.000 2.548 66 E HA 0.061 4.410 4.350 -0.000 0.000 0.206 66 E C 0.764 177.250 176.600 -0.189 0.000 1.005 66 E CA 0.182 56.465 56.400 -0.195 0.000 0.951 66 E CB 0.413 29.970 29.700 -0.238 0.000 1.035 66 E HN 0.367 nan 8.360 nan 0.000 0.470 67 T N 0.570 115.068 114.554 -0.093 0.000 2.896 67 T HA 0.042 4.392 4.350 -0.000 0.000 0.263 67 T C 0.130 174.675 174.700 -0.257 0.000 1.050 67 T CA 0.977 63.003 62.100 -0.123 0.000 1.140 67 T CB 0.078 68.990 68.868 0.075 0.000 0.877 67 T HN -0.021 nan 8.240 nan 0.000 0.457 68 F N 0.435 120.445 119.950 0.099 0.000 2.575 68 F HA 0.619 5.145 4.527 -0.000 0.000 0.330 68 F C 0.227 175.972 175.800 -0.092 0.000 1.056 68 F CA -1.174 56.864 58.000 0.062 0.000 0.964 68 F CB 1.869 41.066 39.000 0.329 0.000 1.258 68 F HN -0.174 nan 8.300 nan 0.000 0.484 69 S N 1.533 117.236 115.700 0.006 0.000 2.549 69 S HA 0.584 5.054 4.470 -0.000 0.000 0.280 69 S C -1.569 172.748 174.600 -0.471 0.000 1.109 69 S CA -0.499 57.530 58.200 -0.285 0.000 0.905 69 S CB 1.842 64.757 63.200 -0.476 0.000 1.081 69 S HN 0.735 nan 8.310 nan 0.000 0.477 70 Q N 2.397 121.893 119.800 -0.506 0.000 2.263 70 Q HA 0.489 4.829 4.340 -0.000 0.000 0.266 70 Q C -2.197 173.613 176.000 -0.317 0.000 1.002 70 Q CA -0.610 54.910 55.803 -0.472 0.000 0.790 70 Q CB 1.291 29.835 28.738 -0.324 0.000 1.272 70 Q HN 0.780 nan 8.270 nan 0.000 0.435 71 Y N 2.551 122.719 120.300 -0.221 0.000 2.485 71 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 71 Y C -0.119 175.634 175.900 -0.244 0.000 0.998 71 Y CA -1.311 56.651 58.100 -0.229 0.000 1.059 71 Y CB 1.457 39.737 38.460 -0.300 0.000 1.234 71 Y HN 0.493 nan 8.280 nan 0.000 0.461 72 I N 3.704 124.224 120.570 -0.084 0.000 2.388 72 I HA 0.285 4.455 4.170 -0.000 0.000 0.281 72 I C -0.804 175.189 176.117 -0.207 0.000 1.046 72 I CA -0.699 60.425 61.300 -0.293 0.000 1.187 72 I CB 0.587 38.453 38.000 -0.224 0.000 1.351 72 I HN 0.256 nan 8.210 nan 0.000 0.472 73 V N 5.713 125.312 119.914 -0.527 0.000 2.530 73 V HA 0.186 4.306 4.120 -0.000 0.000 0.282 73 V C 0.278 176.109 176.094 -0.438 0.000 1.048 73 V CA -0.424 61.501 62.300 -0.626 0.000 0.997 73 V CB 1.418 32.600 31.823 -1.068 0.000 0.987 73 V HN 0.728 nan 8.190 nan 0.000 0.477 74 E N 5.094 125.152 120.200 -0.237 0.000 2.165 74 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 74 E C -1.536 175.065 176.600 0.003 0.000 0.889 74 E CA -0.636 55.733 56.400 -0.052 0.000 0.756 74 E CB 1.360 31.050 29.700 -0.016 0.000 1.131 74 E HN 0.661 nan 8.360 nan 0.000 0.411 75 L N 3.762 125.040 121.223 0.091 0.000 2.313 75 L HA 0.647 4.987 4.340 -0.000 0.000 0.283 75 L C 0.151 176.960 176.870 -0.102 0.000 1.013 75 L CA -0.913 53.974 54.840 0.078 0.000 0.816 75 L CB 1.696 43.867 42.059 0.187 0.000 1.236 75 L HN 0.684 nan 8.230 nan 0.000 0.419 76 A N 5.084 127.793 122.820 -0.184 0.000 2.287 76 A HA 0.614 4.934 4.320 -0.000 0.000 0.273 76 A C -2.383 175.019 177.584 -0.302 0.000 1.091 76 A CA -1.404 50.333 52.037 -0.499 0.000 0.817 76 A CB -0.148 18.701 19.000 -0.251 0.000 1.069 76 A HN 0.445 nan 8.150 nan 0.000 0.492 77 P HA -0.024 nan 4.420 nan 0.000 0.264 77 P C 0.145 177.400 177.300 -0.075 0.000 1.179 77 P CA 1.209 64.228 63.100 -0.135 0.000 0.763 77 P CB 0.105 31.753 31.700 -0.087 0.000 0.806 78 N N 0.073 118.747 118.700 -0.045 0.000 2.735 78 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 78 N C 0.077 175.577 175.510 -0.018 0.000 1.083 78 N CA 1.179 54.212 53.050 -0.028 0.000 0.703 78 N CB -1.176 37.297 38.487 -0.024 0.000 1.005 78 N HN 0.601 nan 8.380 nan 0.000 0.550 79 G N -2.229 106.568 108.800 -0.006 0.000 2.597 79 G HA2 0.861 4.821 3.960 -0.000 0.000 0.317 79 G HA3 0.861 4.821 3.960 -0.000 0.000 0.317 79 G C 0.435 175.374 174.900 0.064 0.000 1.230 79 G CA 0.087 45.210 45.100 0.038 0.000 0.996 79 G HN 0.827 nan 8.290 nan 0.000 0.490 80 G N -1.506 107.368 108.800 0.124 0.000 2.291 80 G HA2 0.497 4.457 3.960 -0.000 0.000 0.249 80 G HA3 0.497 4.457 3.960 -0.000 0.000 0.249 80 G C -0.713 174.037 174.900 -0.249 0.000 1.340 80 G CA 0.714 45.852 45.100 0.065 0.000 1.017 80 G HN 1.915 nan 8.290 nan 0.000 0.470 81 S N -1.278 114.068 115.700 -0.591 0.000 2.543 81 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 81 S C -1.167 173.072 174.600 -0.602 0.000 1.149 81 S CA 0.376 58.079 58.200 -0.829 0.000 0.866 81 S CB 1.708 63.733 63.200 -1.958 0.000 1.111 81 S HN 0.563 nan 8.310 nan 0.000 0.457 82 D N 2.023 122.147 120.400 -0.459 0.000 2.369 82 D HA 0.242 4.882 4.640 -0.000 0.000 0.211 82 D C -0.207 175.854 176.300 -0.398 0.000 1.077 82 D CA 0.288 54.068 54.000 -0.367 0.000 0.842 82 D CB 0.446 41.087 40.800 -0.265 0.000 0.947 82 D HN 0.479 nan 8.370 nan 0.000 0.509 83 K N 1.088 121.218 120.400 -0.450 0.000 3.350 83 K HA 0.151 4.471 4.320 -0.000 0.000 0.181 83 K C -2.013 174.426 176.600 -0.268 0.000 1.064 83 K CA -0.924 55.144 56.287 -0.363 0.000 0.839 83 K CB 2.249 34.498 32.500 -0.419 0.000 0.819 83 K HN -0.118 nan 8.250 nan 0.000 0.523 84 P HA -0.204 nan 4.420 nan 0.000 0.214 84 P C 0.186 177.783 177.300 0.495 0.000 1.163 84 P CA 1.477 64.573 63.100 -0.006 0.000 0.883 84 P CB 0.370 31.900 31.700 -0.284 0.000 0.788 85 E N -0.801 119.541 120.200 0.236 0.000 2.134 85 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 85 E C 0.694 177.437 176.600 0.238 0.000 0.959 85 E CA -0.237 56.410 56.400 0.412 0.000 0.783 85 E CB 1.092 31.068 29.700 0.461 0.000 1.095 85 E HN -0.198 nan 8.360 nan 0.000 0.399 86 Q N 1.865 121.822 119.800 0.262 0.000 2.259 86 Q HA 0.131 4.471 4.340 -0.000 0.000 0.201 86 Q C -0.338 175.751 176.000 0.149 0.000 0.938 86 Q CA 0.524 56.437 55.803 0.183 0.000 0.872 86 Q CB 0.364 29.225 28.738 0.206 0.000 0.971 86 Q HN 0.556 nan 8.270 nan 0.000 0.494 87 D N 0.947 121.453 120.400 0.176 0.000 2.358 87 D HA -0.009 4.631 4.640 -0.000 0.000 0.258 87 D C -1.656 174.725 176.300 0.134 0.000 1.223 87 D CA -1.439 52.655 54.000 0.156 0.000 0.886 87 D CB 1.354 42.283 40.800 0.214 0.000 1.120 87 D HN 0.087 nan 8.370 nan 0.000 0.482 88 P HA -0.062 nan 4.420 nan 0.000 0.225 88 P C 0.086 177.416 177.300 0.050 0.000 1.156 88 P CA 0.675 63.808 63.100 0.055 0.000 0.787 88 P CB 0.412 32.128 31.700 0.026 0.000 0.802 89 N N -0.132 118.584 118.700 0.026 0.000 2.268 89 N HA 0.222 4.962 4.740 -0.000 0.000 0.204 89 N C 0.191 175.806 175.510 0.175 0.000 1.124 89 N CA -0.142 52.928 53.050 0.033 0.000 0.838 89 N CB 0.064 38.469 38.487 -0.135 0.000 0.994 89 N HN 0.105 nan 8.380 nan 0.000 0.489 90 A N 1.397 124.347 122.820 0.216 0.000 2.269 90 A HA 0.275 4.595 4.320 -0.000 0.000 0.302 90 A C 0.312 177.998 177.584 0.170 0.000 1.266 90 A CA -0.610 51.581 52.037 0.256 0.000 0.894 90 A CB 0.109 19.258 19.000 0.249 0.000 1.147 90 A HN 0.392 nan 8.150 nan 0.000 0.537 91 E N 2.053 122.347 120.200 0.156 0.000 2.250 91 E HA 0.786 5.136 4.350 -0.000 0.000 0.269 91 E C -0.314 176.315 176.600 0.048 0.000 1.018 91 E CA -0.599 55.825 56.400 0.039 0.000 0.873 91 E CB 1.673 31.470 29.700 0.161 0.000 1.134 91 E HN 0.737 nan 8.360 nan 0.000 0.403 92 A N 1.562 124.300 122.820 -0.137 0.000 2.583 92 A HA 0.635 4.955 4.320 -0.000 0.000 0.289 92 A C -1.445 176.038 177.584 -0.168 0.000 1.151 92 A CA -0.746 51.286 52.037 -0.008 0.000 0.695 92 A CB 1.881 21.010 19.000 0.215 0.000 1.290 92 A HN 0.396 nan 8.150 nan 0.000 0.419 93 V N 0.352 120.225 119.914 -0.068 0.000 2.760 93 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 93 V C -1.427 174.544 176.094 -0.204 0.000 1.077 93 V CA -0.434 61.714 62.300 -0.254 0.000 0.910 93 V CB 1.635 33.300 31.823 -0.263 0.000 1.008 93 V HN 0.716 nan 8.190 nan 0.000 0.424 94 L N 4.655 125.674 121.223 -0.340 0.000 2.313 94 L HA 0.633 4.973 4.340 -0.000 0.000 0.283 94 L C -1.014 175.823 176.870 -0.055 0.000 1.013 94 L CA -0.146 54.597 54.840 -0.162 0.000 0.816 94 L CB 1.365 43.228 42.059 -0.326 0.000 1.236 94 L HN 0.605 nan 8.230 nan 0.000 0.419 95 F N 4.636 124.571 119.950 -0.024 0.000 2.716 95 F HA 0.506 5.033 4.527 -0.000 0.000 0.354 95 F C -0.660 175.209 175.800 0.114 0.000 1.168 95 F CA -0.936 57.062 58.000 -0.003 0.000 1.045 95 F CB 1.181 40.172 39.000 -0.015 0.000 1.311 95 F HN 0.102 nan 8.300 nan 0.000 0.477 96 V N 6.838 126.546 119.914 -0.342 0.000 2.508 96 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 96 V C 0.843 176.579 176.094 -0.597 0.000 1.041 96 V CA 0.370 62.510 62.300 -0.266 0.000 1.016 96 V CB 0.944 32.661 31.823 -0.176 0.000 0.984 96 V HN 0.712 nan 8.190 nan 0.000 0.478 97 V N 0.951 120.703 119.914 -0.271 0.000 3.645 97 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 97 V C 0.371 176.489 176.094 0.040 0.000 1.356 97 V CA 0.421 62.593 62.300 -0.213 0.000 1.051 97 V CB 0.015 31.889 31.823 0.085 0.000 0.828 97 V HN 0.899 nan 8.190 nan 0.000 0.441 98 E N -0.394 119.835 120.200 0.048 0.000 2.422 98 E HA 0.497 4.847 4.350 -0.000 0.000 0.289 98 E C -0.143 176.510 176.600 0.087 0.000 0.985 98 E CA 0.174 56.634 56.400 0.101 0.000 0.812 98 E CB 1.542 31.320 29.700 0.129 0.000 1.226 98 E HN 0.899 nan 8.360 nan 0.000 0.419 99 G N 2.758 111.609 108.800 0.085 0.000 2.698 99 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 99 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 99 G C -0.786 174.143 174.900 0.048 0.000 1.345 99 G CA -0.047 45.097 45.100 0.074 0.000 0.871 99 G HN 0.622 nan 8.290 nan 0.000 0.540 100 E N -1.095 119.126 120.200 0.035 0.000 2.212 100 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 100 E C -1.170 175.424 176.600 -0.011 0.000 0.902 100 E CA -0.946 55.461 56.400 0.012 0.000 0.779 100 E CB 1.628 31.337 29.700 0.016 0.000 1.172 100 E HN 0.755 nan 8.360 nan 0.000 0.409 101 L N 2.804 123.998 121.223 -0.048 0.000 2.362 101 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 101 L C -1.031 175.786 176.870 -0.088 0.000 1.002 101 L CA -0.288 54.489 54.840 -0.105 0.000 0.818 101 L CB 2.088 44.004 42.059 -0.238 0.000 1.298 101 L HN 0.412 nan 8.230 nan 0.000 0.420 102 S N 4.750 120.399 115.700 -0.085 0.000 2.461 102 S HA 0.593 5.063 4.470 -0.000 0.000 0.322 102 S C -0.943 173.615 174.600 -0.070 0.000 1.063 102 S CA -0.552 57.615 58.200 -0.055 0.000 1.120 102 S CB 0.193 63.368 63.200 -0.042 0.000 0.968 102 S HN 0.601 nan 8.310 nan 0.000 0.467 103 L N 5.475 126.674 121.223 -0.040 0.000 2.307 103 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 103 L C -0.342 176.567 176.870 0.063 0.000 1.023 103 L CA 0.210 55.029 54.840 -0.036 0.000 0.810 103 L CB 1.913 43.899 42.059 -0.121 0.000 1.231 103 L HN 0.540 nan 8.230 nan 0.000 0.423 104 T N 6.712 121.298 114.554 0.054 0.000 3.042 104 T HA 0.382 4.732 4.350 -0.000 0.000 0.356 104 T C -0.717 174.042 174.700 0.098 0.000 1.233 104 T CA -0.114 62.028 62.100 0.069 0.000 1.038 104 T CB 0.117 68.988 68.868 0.004 0.000 1.089 104 T HN 0.412 nan 8.240 nan 0.000 0.531 105 L N 4.060 125.356 121.223 0.121 0.000 2.262 105 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 105 L C 0.421 177.340 176.870 0.081 0.000 1.035 105 L CA 0.172 55.053 54.840 0.068 0.000 0.820 105 L CB 0.817 42.831 42.059 -0.076 0.000 1.204 105 L HN 0.569 nan 8.230 nan 0.000 0.424 106 Q N 4.055 123.890 119.800 0.059 0.000 2.487 106 Q HA -0.152 4.188 4.340 -0.000 0.000 0.279 106 Q C 0.971 176.994 176.000 0.038 0.000 1.228 106 Q CA 1.382 57.211 55.803 0.042 0.000 0.873 106 Q CB -1.507 27.257 28.738 0.044 0.000 1.260 106 Q HN 1.337 nan 8.270 nan 0.000 0.471 107 G N -1.519 107.298 108.800 0.029 0.000 2.234 107 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.260 107 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.260 107 G C 0.015 174.922 174.900 0.012 0.000 0.987 107 G CA 0.482 45.589 45.100 0.011 0.000 0.625 107 G HN 0.517 nan 8.290 nan 0.000 0.532 108 Q N 0.709 120.536 119.800 0.044 0.000 2.256 108 Q HA 0.604 4.944 4.340 -0.000 0.000 0.254 108 Q C 0.117 176.120 176.000 0.006 0.000 0.916 108 Q CA -0.436 55.374 55.803 0.012 0.000 0.932 108 Q CB 1.610 30.405 28.738 0.096 0.000 1.207 108 Q HN 0.396 nan 8.270 nan 0.000 0.426 109 V N 4.244 124.074 119.914 -0.140 0.000 2.612 109 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 109 V C -0.788 175.123 176.094 -0.306 0.000 1.046 109 V CA -0.677 61.568 62.300 -0.091 0.000 0.946 109 V CB 1.369 33.148 31.823 -0.073 0.000 1.003 109 V HN 0.837 nan 8.190 nan 0.000 0.459 110 H N 1.102 120.156 119.070 -0.028 0.000 2.771 110 H HA 0.777 5.333 4.556 -0.000 0.000 0.361 110 H C 0.055 175.365 175.328 -0.031 0.000 1.108 110 H CA 0.084 56.119 56.048 -0.020 0.000 1.201 110 H CB 1.710 31.460 29.762 -0.020 0.000 1.681 110 H HN 0.936 nan 8.280 nan 0.000 0.534 114 P HA 0.150 nan 4.420 nan 0.000 0.261 114 P C 0.640 177.909 177.300 -0.053 0.000 1.183 114 P CA 2.112 65.188 63.100 -0.040 0.000 0.761 114 P CB 0.041 31.839 31.700 0.163 0.000 0.785 115 G N 2.178 110.677 108.800 -0.502 0.000 2.179 115 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 115 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 115 G C 0.574 175.504 174.900 0.051 0.000 0.990 115 G CA -0.331 44.632 45.100 -0.228 0.000 0.646 115 G HN 0.865 nan 8.290 nan 0.000 0.517 116 G N -0.032 108.730 108.800 -0.064 0.000 2.365 116 G HA2 0.490 4.449 3.960 -0.000 0.000 0.249 116 G HA3 0.490 4.449 3.960 -0.000 0.000 0.249 116 G C -0.590 174.447 174.900 0.228 0.000 1.288 116 G CA 0.148 45.300 45.100 0.088 0.000 0.887 116 G HN 0.792 nan 8.290 nan 0.000 0.524 117 Y N 1.610 122.013 120.300 0.173 0.000 2.446 117 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 117 Y C -0.136 175.768 175.900 0.006 0.000 0.984 117 Y CA -0.710 57.466 58.100 0.125 0.000 1.058 117 Y CB 2.223 40.726 38.460 0.071 0.000 1.220 117 Y HN 0.817 nan 8.280 nan 0.000 0.455 118 A N 5.618 128.218 122.820 -0.366 0.000 2.488 118 A HA 0.522 4.842 4.320 -0.000 0.000 0.295 118 A C -2.388 174.864 177.584 -0.554 0.000 1.045 118 A CA -0.525 51.297 52.037 -0.360 0.000 0.703 118 A CB 0.498 19.281 19.000 -0.362 0.000 1.271 118 A HN 0.738 nan 8.150 nan 0.000 0.400 119 F N 3.657 123.140 119.950 -0.778 0.000 2.388 119 F HA 0.720 5.247 4.527 -0.000 0.000 0.358 119 F C -0.712 174.784 175.800 -0.507 0.000 1.122 119 F CA -0.707 56.878 58.000 -0.692 0.000 1.056 119 F CB 0.740 39.202 39.000 -0.897 0.000 1.155 119 F HN 0.432 nan 8.300 nan 0.000 0.461 120 I N 9.191 129.091 120.570 -1.117 0.000 2.328 120 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 120 I C -2.097 173.408 176.117 -1.020 0.000 1.012 120 I CA -2.164 58.594 61.300 -0.904 0.000 1.195 120 I CB 1.176 38.695 38.000 -0.802 0.000 1.350 120 I HN 0.417 nan 8.210 nan 0.000 0.464 121 P HA 0.167 nan 4.420 nan 0.000 0.272 121 P C -2.561 174.585 177.300 -0.256 0.000 1.230 121 P CA -1.557 61.256 63.100 -0.478 0.000 0.788 121 P CB -0.212 31.374 31.700 -0.191 0.000 0.949 122 P HA -0.054 nan 4.420 nan 0.000 0.265 122 P C 0.995 178.275 177.300 -0.034 0.000 1.193 122 P CA 1.165 64.237 63.100 -0.047 0.000 0.765 122 P CB -0.054 31.648 31.700 0.004 0.000 0.823 123 G N 2.170 110.980 108.800 0.016 0.000 2.347 123 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.247 123 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.247 123 G C 0.501 175.412 174.900 0.018 0.000 1.037 123 G CA 0.258 45.368 45.100 0.017 0.000 0.622 123 G HN 0.904 nan 8.290 nan 0.000 0.521 124 A N 0.702 123.525 122.820 0.005 0.000 2.561 124 A HA 0.418 4.738 4.320 -0.000 0.000 0.234 124 A C 0.184 177.818 177.584 0.083 0.000 1.055 124 A CA 0.926 52.974 52.037 0.018 0.000 0.756 124 A CB 0.178 19.159 19.000 -0.032 0.000 0.986 124 A HN 0.356 nan 8.150 nan 0.000 0.505 125 D N 1.348 121.779 120.400 0.052 0.000 2.280 125 D HA 0.515 5.154 4.640 -0.000 0.000 0.243 125 D C -0.373 175.974 176.300 0.078 0.000 1.129 125 D CA 0.701 54.714 54.000 0.022 0.000 0.848 125 D CB 0.950 41.734 40.800 -0.026 0.000 1.107 125 D HN 0.555 nan 8.370 nan 0.000 0.471 126 Y N -0.838 119.403 120.300 -0.098 0.000 2.728 126 Y HA 0.638 5.188 4.550 -0.000 0.000 0.330 126 Y C -1.420 174.393 175.900 -0.144 0.000 1.234 126 Y CA -1.299 56.730 58.100 -0.119 0.000 1.070 126 Y CB 1.480 39.852 38.460 -0.146 0.000 1.300 126 Y HN 0.234 nan 8.280 nan 0.000 0.467 127 K N 0.784 121.097 120.400 -0.145 0.000 2.583 127 K HA 0.602 4.922 4.320 -0.000 0.000 0.260 127 K C -1.925 174.604 176.600 -0.119 0.000 0.931 127 K CA -0.822 55.286 56.287 -0.298 0.000 0.849 127 K CB 2.184 34.513 32.500 -0.285 0.000 1.347 127 K HN 1.080 nan 8.250 nan 0.000 0.425 128 V N -0.554 119.250 119.914 -0.182 0.000 2.769 128 V HA 0.893 5.012 4.120 -0.000 0.000 0.312 128 V C -0.788 175.224 176.094 -0.137 0.000 1.058 128 V CA -0.580 61.640 62.300 -0.134 0.000 0.952 128 V CB 1.681 33.428 31.823 -0.128 0.000 1.019 128 V HN 0.976 nan 8.190 nan 0.000 0.445 129 R N 2.276 122.720 120.500 -0.093 0.000 2.604 129 R HA 0.372 4.712 4.340 -0.000 0.000 0.261 129 R C -1.403 174.874 176.300 -0.038 0.000 1.080 129 R CA -0.168 55.896 56.100 -0.060 0.000 0.917 129 R CB 1.386 31.641 30.300 -0.075 0.000 1.252 129 R HN 1.068 nan 8.270 nan 0.000 0.456 130 N N 1.723 120.417 118.700 -0.010 0.000 2.527 130 N HA 0.113 4.852 4.740 -0.000 0.000 0.236 130 N C -0.217 175.282 175.510 -0.019 0.000 0.999 130 N CA -0.054 52.991 53.050 -0.009 0.000 0.935 130 N CB 0.981 39.472 38.487 0.007 0.000 1.132 130 N HN 0.708 nan 8.380 nan 0.000 0.511 131 T N -0.684 113.858 114.554 -0.020 0.000 3.188 131 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 131 T C 1.039 175.732 174.700 -0.012 0.000 1.077 131 T CA -0.234 61.854 62.100 -0.019 0.000 0.967 131 T CB -0.267 68.588 68.868 -0.020 0.000 1.006 131 T HN 0.488 nan 8.240 nan 0.000 0.552 132 T N -1.983 112.566 114.554 -0.008 0.000 2.884 132 T HA 0.607 4.957 4.350 -0.000 0.000 0.277 132 T C 1.325 176.024 174.700 -0.001 0.000 0.976 132 T CA -0.174 61.926 62.100 0.002 0.000 0.956 132 T CB 1.293 70.169 68.868 0.013 0.000 1.113 132 T HN 0.085 nan 8.240 nan 0.000 0.554 133 G N -0.517 108.290 108.800 0.011 0.000 3.189 133 G HA2 0.342 4.302 3.960 -0.000 0.000 0.225 133 G HA3 0.342 4.302 3.960 -0.000 0.000 0.225 133 G C 0.244 175.165 174.900 0.035 0.000 1.159 133 G CA -0.146 44.963 45.100 0.015 0.000 0.763 133 G HN 0.589 nan 8.290 nan 0.000 0.549 134 Q N -0.532 119.293 119.800 0.041 0.000 2.378 134 Q HA 0.513 4.853 4.340 -0.000 0.000 0.276 134 Q C -0.894 175.152 176.000 0.076 0.000 1.083 134 Q CA -0.799 55.059 55.803 0.091 0.000 0.856 134 Q CB 1.155 29.946 28.738 0.089 0.000 1.383 134 Q HN 0.388 nan 8.270 nan 0.000 0.458 135 H N -0.618 118.462 119.070 0.016 0.000 2.707 135 H HA 0.396 4.952 4.556 -0.000 0.000 0.359 135 H C -0.585 174.758 175.328 0.026 0.000 1.113 135 H CA 0.530 56.583 56.048 0.009 0.000 1.422 135 H CB 0.862 30.603 29.762 -0.035 0.000 1.443 135 H HN 0.314 nan 8.280 nan 0.000 0.591 136 T N 4.364 118.986 114.554 0.114 0.000 2.824 136 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 136 T C -0.279 174.533 174.700 0.187 0.000 0.993 136 T CA -0.903 61.277 62.100 0.134 0.000 0.967 136 T CB 0.792 69.728 68.868 0.114 0.000 0.960 136 T HN 0.458 nan 8.240 nan 0.000 0.441 137 R N 2.622 123.227 120.500 0.175 0.000 2.513 137 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 137 R C -1.207 175.203 176.300 0.182 0.000 0.968 137 R CA -0.799 55.382 56.100 0.135 0.000 0.872 137 R CB 1.528 31.868 30.300 0.067 0.000 1.177 137 R HN 0.659 nan 8.270 nan 0.000 0.444 138 F N -1.614 118.324 119.950 -0.020 0.000 2.643 138 F HA 0.496 5.023 4.527 -0.000 0.000 0.314 138 F C -0.667 175.122 175.800 -0.018 0.000 1.096 138 F CA -1.247 56.737 58.000 -0.026 0.000 0.953 138 F CB 1.259 40.238 39.000 -0.035 0.000 1.345 138 F HN 0.257 nan 8.300 nan 0.000 0.468 139 H N 0.582 119.735 119.070 0.139 0.000 2.481 139 H HA 0.167 4.723 4.556 -0.000 0.000 0.339 139 H C -1.597 173.888 175.328 0.262 0.000 1.131 139 H CA -0.063 56.034 56.048 0.082 0.000 1.301 139 H CB 1.842 31.667 29.762 0.106 0.000 1.476 139 H HN 0.757 nan 8.280 nan 0.000 0.529 140 W N 5.466 126.773 121.300 0.013 0.000 2.543 140 W HA 0.381 5.041 4.660 -0.000 0.000 0.318 140 W C -1.636 174.769 176.519 -0.191 0.000 1.002 140 W CA -1.175 56.169 57.345 -0.002 0.000 1.302 140 W CB 0.137 29.624 29.460 0.045 0.000 1.299 140 W HN 0.417 nan 8.180 nan 0.000 0.424 141 I N 8.460 129.131 120.570 0.169 0.000 2.355 141 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 141 I C 0.441 176.555 176.117 -0.004 0.000 0.999 141 I CA -0.809 60.411 61.300 -0.133 0.000 1.163 141 I CB 0.925 38.779 38.000 -0.242 0.000 1.316 141 I HN 0.258 nan 8.210 nan 0.000 0.454 142 R N 5.781 126.189 120.500 -0.153 0.000 2.902 142 R HA 0.834 5.174 4.340 -0.000 0.000 0.258 142 R C -0.962 175.351 176.300 0.022 0.000 1.071 142 R CA -1.124 54.954 56.100 -0.037 0.000 1.024 142 R CB 2.494 32.684 30.300 -0.183 0.000 1.184 142 R HN 0.444 nan 8.270 nan 0.000 0.492 143 K N 0.545 120.956 120.400 0.018 0.000 2.610 143 K HA 0.139 4.459 4.320 -0.000 0.000 0.267 143 K C -1.627 175.006 176.600 0.056 0.000 0.943 143 K CA -0.556 55.677 56.287 -0.089 0.000 0.862 143 K CB 1.815 34.204 32.500 -0.185 0.000 1.376 143 K HN 0.844 nan 8.250 nan 0.000 0.412 144 H N 2.664 121.719 119.070 -0.026 0.000 3.017 144 H HA 0.001 4.557 4.556 -0.000 0.000 0.276 144 H C -0.590 174.777 175.328 0.064 0.000 1.062 144 H CA -0.365 55.703 56.048 0.033 0.000 1.486 144 H CB 0.256 30.020 29.762 0.003 0.000 1.507 144 H HN 0.363 nan 8.280 nan 0.000 0.508 145 Y N 3.270 123.659 120.300 0.149 0.000 2.702 145 Y HA -0.117 4.433 4.550 -0.000 0.000 0.336 145 Y C 0.369 176.324 175.900 0.091 0.000 1.235 145 Y CA -0.040 58.130 58.100 0.116 0.000 1.492 145 Y CB 0.467 38.994 38.460 0.112 0.000 1.308 145 Y HN 0.607 nan 8.280 nan 0.000 0.589 146 Q N 5.925 125.280 119.800 -0.741 0.000 2.430 146 Q HA 0.219 4.559 4.340 -0.000 0.000 0.245 146 Q C -0.895 174.728 176.000 -0.628 0.000 1.021 146 Q CA -0.998 54.522 55.803 -0.472 0.000 0.867 146 Q CB 0.576 29.145 28.738 -0.282 0.000 1.210 146 Q HN 0.572 nan 8.270 nan 0.000 0.487 147 K N 1.953 122.271 120.400 -0.137 0.000 2.219 147 K HA 0.420 4.739 4.320 -0.000 0.000 0.258 147 K C -1.420 175.209 176.600 0.047 0.000 1.008 147 K CA -0.265 56.102 56.287 0.133 0.000 0.928 147 K CB 1.350 33.974 32.500 0.207 0.000 0.983 147 K HN 0.367 nan 8.250 nan 0.000 0.484 148 V N 2.937 122.911 119.914 0.099 0.000 2.852 148 V HA 0.232 4.352 4.120 -0.000 0.000 0.300 148 V C -1.714 174.428 176.094 0.081 0.000 1.205 148 V CA -0.946 61.396 62.300 0.070 0.000 0.940 148 V CB 1.822 33.676 31.823 0.051 0.000 1.047 148 V HN 0.920 nan 8.190 nan 0.000 0.429 149 D N 4.322 124.761 120.400 0.065 0.000 2.525 149 D HA 0.425 5.065 4.640 -0.000 0.000 0.235 149 D C 1.305 177.639 176.300 0.057 0.000 1.137 149 D CA 1.980 56.015 54.000 0.058 0.000 0.868 149 D CB 1.067 41.895 40.800 0.046 0.000 1.180 149 D HN 1.388 nan 8.370 nan 0.000 0.465 150 G N 0.929 109.762 108.800 0.054 0.000 2.304 150 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 150 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 150 G C 0.295 175.230 174.900 0.058 0.000 1.014 150 G CA 0.256 45.386 45.100 0.050 0.000 0.619 150 G HN 0.542 nan 8.290 nan 0.000 0.525 151 V N 4.293 124.251 119.914 0.073 0.000 2.318 151 V HA 0.462 4.581 4.120 -0.000 0.000 0.271 151 V C -1.184 174.971 176.094 0.102 0.000 1.030 151 V CA -1.312 61.041 62.300 0.088 0.000 0.844 151 V CB 1.377 33.263 31.823 0.105 0.000 1.015 151 V HN 0.307 nan 8.190 nan 0.000 0.460 152 P HA 0.171 nan 4.420 nan 0.000 0.272 152 P C -0.027 177.305 177.300 0.052 0.000 1.230 152 P CA -0.357 62.779 63.100 0.061 0.000 0.788 152 P CB 1.130 32.856 31.700 0.044 0.000 0.949 153 L N 2.370 123.591 121.223 -0.002 0.000 2.499 153 L HA 0.111 4.450 4.340 -0.000 0.000 0.281 153 L C -1.424 175.381 176.870 -0.109 0.000 1.234 153 L CA -1.410 53.349 54.840 -0.135 0.000 0.839 153 L CB -0.468 41.486 42.059 -0.175 0.000 1.104 153 L HN 0.324 nan 8.230 nan 0.000 0.500 154 P HA 0.114 nan 4.420 nan 0.000 0.275 154 P C -1.091 176.260 177.300 0.086 0.000 1.228 154 P CA -0.360 62.647 63.100 -0.155 0.000 0.786 154 P CB 0.810 32.188 31.700 -0.535 0.000 0.927 155 E N 0.648 120.960 120.200 0.186 0.000 2.249 155 E HA 0.458 4.808 4.350 -0.000 0.000 0.280 155 E C 0.197 177.063 176.600 0.444 0.000 1.016 155 E CA -0.829 55.723 56.400 0.253 0.000 0.830 155 E CB 1.324 31.149 29.700 0.209 0.000 1.081 155 E HN 0.490 nan 8.360 nan 0.000 0.395 156 A N 2.778 125.771 122.820 0.288 0.000 2.409 156 A HA 0.471 4.791 4.320 -0.000 0.000 0.246 156 A C -0.354 177.423 177.584 0.321 0.000 1.099 156 A CA 0.233 52.387 52.037 0.195 0.000 0.789 156 A CB -0.091 18.902 19.000 -0.012 0.000 1.053 156 A HN 0.571 nan 8.150 nan 0.000 0.503 157 F N -3.401 116.651 119.950 0.170 0.000 2.765 157 F HA 0.541 5.068 4.527 -0.000 0.000 0.313 157 F C -1.524 174.319 175.800 0.071 0.000 1.136 157 F CA -1.321 56.754 58.000 0.125 0.000 0.952 157 F CB 0.612 39.713 39.000 0.168 0.000 1.268 157 F HN 0.399 nan 8.300 nan 0.000 0.441 158 V N 1.722 121.797 119.914 0.269 0.000 2.577 158 V HA 0.826 4.945 4.120 -0.000 0.000 0.303 158 V C -0.376 175.895 176.094 0.295 0.000 1.042 158 V CA 0.075 62.459 62.300 0.140 0.000 0.872 158 V CB 1.260 32.947 31.823 -0.227 0.000 0.998 158 V HN 1.242 nan 8.190 nan 0.000 0.423 159 T N 2.741 117.515 114.554 0.366 0.000 2.590 159 T HA 0.532 4.881 4.350 -0.000 0.000 0.282 159 T C -1.779 173.112 174.700 0.318 0.000 0.989 159 T CA -0.562 61.727 62.100 0.315 0.000 1.091 159 T CB 1.991 71.051 68.868 0.321 0.000 1.460 159 T HN 0.678 nan 8.240 nan 0.000 0.499 160 N N 0.405 119.273 118.700 0.280 0.000 2.425 160 N HA 0.191 4.930 4.740 -0.000 0.000 0.289 160 N C 0.638 176.313 175.510 0.275 0.000 1.074 160 N CA -0.075 53.151 53.050 0.293 0.000 0.905 160 N CB 2.293 40.904 38.487 0.206 0.000 1.586 160 N HN 0.837 nan 8.380 nan 0.000 0.490 161 E N 2.634 123.071 120.200 0.395 0.000 2.147 161 E HA -0.269 4.080 4.350 -0.000 0.000 0.199 161 E C 0.716 177.407 176.600 0.151 0.000 1.005 161 E CA 1.778 58.343 56.400 0.275 0.000 0.810 161 E CB -0.190 29.782 29.700 0.453 0.000 0.736 161 E HN 0.676 nan 8.360 nan 0.000 0.460 162 Q N -0.005 119.918 119.800 0.205 0.000 2.508 162 Q HA -0.105 4.235 4.340 -0.000 0.000 0.214 162 Q C 0.578 176.622 176.000 0.074 0.000 0.979 162 Q CA 1.107 56.994 55.803 0.141 0.000 0.911 162 Q CB 0.045 28.882 28.738 0.165 0.000 0.969 162 Q HN 0.443 nan 8.270 nan 0.000 0.504 163 D N -0.218 120.219 120.400 0.061 0.000 2.395 163 D HA 0.193 4.833 4.640 -0.000 0.000 0.213 163 D C -0.060 176.216 176.300 -0.039 0.000 1.110 163 D CA 0.198 54.211 54.000 0.022 0.000 0.835 163 D CB 0.748 41.576 40.800 0.046 0.000 0.965 163 D HN 0.174 nan 8.370 nan 0.000 0.505 164 I N 1.375 121.895 120.570 -0.083 0.000 2.382 164 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 164 I C 0.021 176.040 176.117 -0.164 0.000 1.002 164 I CA -0.935 60.257 61.300 -0.181 0.000 1.135 164 I CB 1.825 39.609 38.000 -0.360 0.000 1.288 164 I HN -0.373 nan 8.210 nan 0.000 0.448 165 Q N 9.057 128.769 119.800 -0.147 0.000 2.281 165 Q HA 0.222 4.562 4.340 -0.000 0.000 0.267 165 Q C -2.142 173.760 176.000 -0.164 0.000 1.053 165 Q CA -1.279 54.449 55.803 -0.126 0.000 0.905 165 Q CB 0.538 29.213 28.738 -0.106 0.000 1.195 165 Q HN 0.293 nan 8.270 nan 0.000 0.398 166 P HA -0.076 nan 4.420 nan 0.000 0.266 166 P C -0.826 176.364 177.300 -0.183 0.000 1.195 166 P CA 0.042 63.033 63.100 -0.182 0.000 0.768 166 P CB 0.626 32.237 31.700 -0.148 0.000 0.838 167 L N 4.186 125.279 121.223 -0.217 0.000 2.283 167 L HA 0.161 4.501 4.340 -0.000 0.000 0.287 167 L C 0.795 177.517 176.870 -0.248 0.000 1.073 167 L CA -0.581 54.131 54.840 -0.214 0.000 0.822 167 L CB 0.919 42.844 42.059 -0.224 0.000 1.186 167 L HN 0.213 nan 8.230 nan 0.000 0.436 171 D N -2.478 117.943 120.400 0.035 0.000 3.037 171 D HA 0.174 4.814 4.640 -0.000 0.000 0.347 171 D C -0.178 176.208 176.300 0.142 0.000 1.437 171 D CA 0.277 54.340 54.000 0.105 0.000 0.783 171 D CB -0.510 40.396 40.800 0.177 0.000 1.384 171 D HN -0.026 nan 8.370 nan 0.000 0.478 172 T N -0.165 114.490 114.554 0.168 0.000 3.398 172 T HA -0.275 4.075 4.350 -0.000 0.000 0.408 172 T C 0.031 174.798 174.700 0.110 0.000 0.769 172 T CA 2.030 64.223 62.100 0.155 0.000 2.018 172 T CB -1.882 67.124 68.868 0.230 0.000 1.703 172 T HN 0.754 nan 8.240 nan 0.000 0.639 173 E N -0.639 119.605 120.200 0.072 0.000 2.325 173 E HA -0.189 4.161 4.350 -0.000 0.000 0.232 173 E C 1.084 177.711 176.600 0.045 0.000 1.276 173 E CA 1.735 58.163 56.400 0.047 0.000 0.717 173 E CB -1.544 28.178 29.700 0.037 0.000 1.192 173 E HN 1.495 nan 8.360 nan 0.000 0.380 174 G N -0.487 108.342 108.800 0.049 0.000 2.283 174 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.280 174 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.280 174 G C 0.740 175.668 174.900 0.047 0.000 1.029 174 G CA 0.725 45.841 45.100 0.026 0.000 0.840 174 G HN 0.441 nan 8.290 nan 0.000 0.505 175 R N -2.197 118.364 120.500 0.100 0.000 2.280 175 R HA 0.193 4.533 4.340 -0.000 0.000 0.195 175 R C 0.772 177.177 176.300 0.175 0.000 0.935 175 R CA 0.282 56.455 56.100 0.122 0.000 1.033 175 R CB 0.306 30.683 30.300 0.130 0.000 0.964 175 R HN 0.425 nan 8.270 nan 0.000 0.489 176 W N 1.260 122.501 121.300 -0.098 0.000 2.587 176 W HA 0.437 5.097 4.660 -0.000 0.000 0.324 176 W C -0.700 175.663 176.519 -0.261 0.000 1.040 176 W CA -1.155 56.017 57.345 -0.288 0.000 1.222 176 W CB 1.227 30.505 29.460 -0.303 0.000 1.381 176 W HN -0.112 nan 8.180 nan 0.000 0.483 177 S N 3.230 118.715 115.700 -0.358 0.000 2.685 177 S HA 0.885 5.355 4.470 -0.000 0.000 0.282 177 S C -1.111 173.221 174.600 -0.448 0.000 1.159 177 S CA -0.806 57.125 58.200 -0.448 0.000 0.833 177 S CB 2.332 65.390 63.200 -0.236 0.000 1.151 177 S HN 0.340 nan 8.310 nan 0.000 0.485 178 T N 1.561 115.893 114.554 -0.370 0.000 2.909 178 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 178 T C -1.011 173.540 174.700 -0.247 0.000 1.073 178 T CA -0.634 61.297 62.100 -0.281 0.000 0.999 178 T CB 1.727 70.428 68.868 -0.279 0.000 1.098 178 T HN 1.012 nan 8.240 nan 0.000 0.477 179 T N 0.939 115.358 114.554 -0.225 0.000 2.809 179 T HA 0.684 5.033 4.350 -0.000 0.000 0.296 179 T C -0.236 174.195 174.700 -0.449 0.000 1.015 179 T CA -0.960 60.938 62.100 -0.337 0.000 0.954 179 T CB 0.677 69.363 68.868 -0.302 0.000 0.950 179 T HN 0.451 nan 8.240 nan 0.000 0.450 180 R N 2.101 122.277 120.500 -0.540 0.000 2.782 180 R HA 0.671 5.011 4.340 -0.000 0.000 0.258 180 R C -0.362 175.415 176.300 -0.870 0.000 1.055 180 R CA -0.902 54.906 56.100 -0.487 0.000 1.065 180 R CB 1.077 31.182 30.300 -0.324 0.000 1.172 180 R HN 0.677 nan 8.270 nan 0.000 0.510 181 F N -0.742 118.984 119.950 -0.374 0.000 2.798 181 F HA 0.305 4.832 4.527 -0.000 0.000 0.328 181 F C -0.218 175.342 175.800 -0.399 0.000 1.098 181 F CA -0.308 57.462 58.000 -0.383 0.000 1.172 181 F CB 1.230 39.941 39.000 -0.482 0.000 1.072 181 F HN 0.028 nan 8.300 nan 0.000 0.555 182 V N -0.537 119.204 119.914 -0.288 0.000 3.049 182 V HA 0.253 4.372 4.120 -0.000 0.000 0.309 182 V C -0.756 175.143 176.094 -0.324 0.000 1.148 182 V CA -1.098 60.972 62.300 -0.382 0.000 0.990 182 V CB 2.495 33.983 31.823 -0.560 0.000 1.039 182 V HN -0.145 nan 8.190 nan 0.000 0.430 189 H N 1.841 121.042 119.070 0.219 0.000 2.487 189 H HA 0.187 4.743 4.556 -0.000 0.000 0.333 189 H C -0.300 175.166 175.328 0.230 0.000 1.114 189 H CA -0.037 56.162 56.048 0.251 0.000 1.310 189 H CB 1.054 30.915 29.762 0.164 0.000 1.462 189 H HN 0.133 nan 8.280 nan 0.000 0.516 193 V N 4.393 124.500 119.914 0.321 0.000 2.284 193 V HA 0.242 4.362 4.120 -0.000 0.000 0.274 193 V C -0.302 175.935 176.094 0.238 0.000 1.023 193 V CA -0.704 61.744 62.300 0.247 0.000 0.808 193 V CB 0.702 32.634 31.823 0.181 0.000 1.035 193 V HN 0.620 nan 8.190 nan 0.000 0.445 194 N N 4.183 123.021 118.700 0.231 0.000 2.741 194 N HA 0.680 5.419 4.740 -0.000 0.000 0.310 194 N C -0.789 174.825 175.510 0.174 0.000 1.295 194 N CA -0.644 52.566 53.050 0.266 0.000 0.893 194 N CB 2.349 40.917 38.487 0.134 0.000 1.247 194 N HN 0.374 nan 8.380 nan 0.000 0.596 195 I N 0.968 121.604 120.570 0.111 0.000 2.439 195 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 195 I C -0.712 175.356 176.117 -0.083 0.000 1.021 195 I CA -0.876 60.437 61.300 0.021 0.000 1.091 195 I CB 2.002 40.033 38.000 0.051 0.000 1.242 195 I HN -0.015 nan 8.210 nan 0.000 0.439 196 V N 6.394 126.182 119.914 -0.210 0.000 2.432 196 V HA 0.331 4.450 4.120 -0.000 0.000 0.275 196 V C 0.023 175.931 176.094 -0.310 0.000 1.043 196 V CA -0.609 61.518 62.300 -0.288 0.000 0.925 196 V CB 1.045 32.624 31.823 -0.407 0.000 0.985 196 V HN 0.659 nan 8.190 nan 0.000 0.466 197 N N 4.187 122.766 118.700 -0.201 0.000 2.362 197 N HA 0.604 5.344 4.740 -0.000 0.000 0.298 197 N C -1.299 174.153 175.510 -0.095 0.000 1.048 197 N CA -0.319 52.678 53.050 -0.087 0.000 0.858 197 N CB 2.363 40.815 38.487 -0.058 0.000 1.218 197 N HN 0.446 nan 8.380 nan 0.000 0.488 198 F N 0.628 120.689 119.950 0.185 0.000 2.507 198 F HA 0.236 4.763 4.527 -0.000 0.000 0.328 198 F C 0.652 176.567 175.800 0.192 0.000 1.136 198 F CA -0.809 57.343 58.000 0.254 0.000 0.930 198 F CB 1.580 40.801 39.000 0.368 0.000 1.166 198 F HN 0.114 nan 8.300 nan 0.000 0.436 199 E N 4.311 124.681 120.200 0.283 0.000 2.374 199 E HA 0.162 4.511 4.350 -0.000 0.000 0.260 199 E C -1.804 174.899 176.600 0.171 0.000 1.101 199 E CA -1.786 54.724 56.400 0.183 0.000 0.907 199 E CB 0.732 30.501 29.700 0.116 0.000 1.014 199 E HN 0.258 nan 8.360 nan 0.000 0.427 200 P HA -0.047 nan 4.420 nan 0.000 0.274 200 P C 0.682 177.996 177.300 0.024 0.000 1.370 200 P CA 0.284 63.425 63.100 0.069 0.000 0.760 200 P CB -0.091 31.644 31.700 0.059 0.000 1.308 201 G N 0.400 109.221 108.800 0.036 0.000 2.751 201 G HA2 0.259 4.219 3.960 -0.000 0.000 0.142 201 G HA3 0.259 4.219 3.960 -0.000 0.000 0.142 201 G C 0.699 175.550 174.900 -0.081 0.000 1.783 201 G CA 0.331 45.430 45.100 -0.001 0.000 1.018 201 G HN 0.349 nan 8.290 nan 0.000 0.474 202 G N -1.852 106.893 108.800 -0.092 0.000 2.782 202 G HA2 0.454 4.414 3.960 -0.000 0.000 0.201 202 G HA3 0.454 4.414 3.960 -0.000 0.000 0.201 202 G C -0.796 173.922 174.900 -0.304 0.000 1.374 202 G CA -0.041 44.933 45.100 -0.211 0.000 1.039 202 G HN 0.655 nan 8.290 nan 0.000 0.576 203 V N 0.470 120.203 119.914 -0.301 0.000 2.465 203 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 203 V C -0.570 175.479 176.094 -0.076 0.000 1.045 203 V CA -0.355 61.802 62.300 -0.239 0.000 0.938 203 V CB 1.157 32.904 31.823 -0.125 0.000 0.986 203 V HN 0.371 nan 8.190 nan 0.000 0.467 204 I N 8.180 128.705 120.570 -0.075 0.000 2.337 204 I HA 0.318 4.487 4.170 -0.000 0.000 0.285 204 I C -1.003 175.028 176.117 -0.143 0.000 1.041 204 I CA -1.816 59.451 61.300 -0.055 0.000 1.199 204 I CB 1.548 39.495 38.000 -0.087 0.000 1.370 204 I HN 0.442 nan 8.210 nan 0.000 0.470 205 P HA -0.117 nan 4.420 nan 0.000 0.218 205 P C 0.021 176.905 177.300 -0.694 0.000 1.149 205 P CA 1.418 64.275 63.100 -0.405 0.000 0.817 205 P CB 0.125 31.599 31.700 -0.377 0.000 0.785 206 F N -0.584 119.329 119.950 -0.062 0.000 2.513 206 F HA 0.541 5.068 4.527 -0.000 0.000 0.358 206 F C 0.901 176.653 175.800 -0.081 0.000 1.118 206 F CA -0.876 57.099 58.000 -0.042 0.000 1.037 206 F CB 1.167 40.195 39.000 0.048 0.000 1.276 206 F HN -0.159 nan 8.300 nan 0.000 0.446 207 A N 1.737 124.509 122.820 -0.080 0.000 2.465 207 A HA 0.179 4.498 4.320 -0.000 0.000 0.255 207 A C 0.501 178.207 177.584 0.204 0.000 1.274 207 A CA -0.231 51.668 52.037 -0.231 0.000 0.920 207 A CB -0.268 18.554 19.000 -0.296 0.000 1.033 207 A HN 0.657 nan 8.150 nan 0.000 0.516 208 E N 0.506 120.858 120.200 0.253 0.000 2.344 208 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 208 E C 1.054 177.853 176.600 0.332 0.000 1.021 208 E CA 0.648 57.215 56.400 0.279 0.000 0.887 208 E CB 0.623 30.436 29.700 0.187 0.000 0.997 208 E HN 0.345 nan 8.360 nan 0.000 0.429 209 T N 0.907 115.633 114.554 0.287 0.000 2.975 209 T HA 0.114 4.464 4.350 -0.000 0.000 0.257 209 T C 0.030 174.770 174.700 0.067 0.000 1.003 209 T CA -0.176 62.046 62.100 0.203 0.000 0.932 209 T CB 0.022 69.029 68.868 0.231 0.000 1.087 209 T HN 0.480 nan 8.240 nan 0.000 0.512 210 H N 0.038 118.968 119.070 -0.233 0.000 2.851 210 H HA 0.731 5.287 4.556 -0.000 0.000 0.372 210 H C -0.888 174.267 175.328 -0.289 0.000 1.158 210 H CA -0.847 54.971 56.048 -0.383 0.000 1.159 210 H CB 2.043 31.327 29.762 -0.796 0.000 1.757 210 H HN 0.087 nan 8.280 nan 0.000 0.546 214 H N -0.001 118.600 119.070 -0.782 0.000 3.003 214 H HA 0.727 5.283 4.556 -0.000 0.000 0.327 214 H C -0.938 173.819 175.328 -0.952 0.000 1.353 214 H CA -0.332 55.310 56.048 -0.676 0.000 1.142 214 H CB 1.344 30.914 29.762 -0.320 0.000 1.864 214 H HN 0.734 nan 8.280 nan 0.000 0.529 215 G N 0.559 108.887 108.800 -0.788 0.000 2.400 215 G HA2 0.526 4.486 3.960 -0.000 0.000 0.333 215 G HA3 0.526 4.486 3.960 -0.000 0.000 0.333 215 G C -1.443 173.112 174.900 -0.575 0.000 1.143 215 G CA -0.735 44.004 45.100 -0.601 0.000 0.914 215 G HN 0.294 nan 8.290 nan 0.000 0.480 216 L N 1.045 121.886 121.223 -0.636 0.000 2.381 216 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 216 L C -1.185 175.562 176.870 -0.205 0.000 0.988 216 L CA -1.112 53.443 54.840 -0.476 0.000 0.824 216 L CB 1.780 43.273 42.059 -0.943 0.000 1.263 216 L HN 0.579 nan 8.230 nan 0.000 0.410 217 Y N 3.565 123.908 120.300 0.072 0.000 2.332 217 Y HA 0.598 5.148 4.550 -0.000 0.000 0.326 217 Y C -0.468 175.531 175.900 0.165 0.000 0.978 217 Y CA -1.034 57.217 58.100 0.252 0.000 1.205 217 Y CB 1.389 40.092 38.460 0.405 0.000 1.131 217 Y HN 0.326 nan 8.280 nan 0.000 0.462 218 V N 8.093 127.858 119.914 -0.248 0.000 2.529 218 V HA -0.031 4.089 4.120 -0.000 0.000 0.292 218 V C 0.848 176.925 176.094 -0.029 0.000 1.028 218 V CA 0.526 62.746 62.300 -0.133 0.000 1.074 218 V CB 0.712 32.439 31.823 -0.160 0.000 0.958 218 V HN 0.944 nan 8.190 nan 0.000 0.481 219 L N 2.763 124.089 121.223 0.173 0.000 2.515 219 L HA 0.431 4.771 4.340 -0.000 0.000 0.223 219 L C 0.855 177.887 176.870 0.270 0.000 1.079 219 L CA 0.529 55.590 54.840 0.369 0.000 0.857 219 L CB 0.358 42.721 42.059 0.506 0.000 1.050 219 L HN 0.819 nan 8.230 nan 0.000 0.476 220 E N -0.823 119.460 120.200 0.137 0.000 2.380 220 E HA 0.457 4.807 4.350 -0.000 0.000 0.281 220 E C -0.624 176.073 176.600 0.163 0.000 0.999 220 E CA 0.035 56.516 56.400 0.135 0.000 0.800 220 E CB 1.847 31.606 29.700 0.099 0.000 1.228 220 E HN 0.038 nan 8.360 nan 0.000 0.436 221 G N 2.384 111.300 108.800 0.193 0.000 2.698 221 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 221 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 221 G C -1.075 174.005 174.900 0.300 0.000 1.345 221 G CA -0.056 45.207 45.100 0.271 0.000 0.871 221 G HN 0.588 nan 8.290 nan 0.000 0.540 222 K N -0.743 119.804 120.400 0.245 0.000 2.508 222 K HA 0.807 5.127 4.320 -0.000 0.000 0.260 222 K C -0.311 176.181 176.600 -0.180 0.000 0.949 222 K CA -0.006 56.329 56.287 0.080 0.000 0.834 222 K CB 2.071 34.587 32.500 0.027 0.000 1.365 222 K HN 2.012 nan 8.250 nan 0.000 0.437 223 A N 1.057 123.678 122.820 -0.332 0.000 2.583 223 A HA 0.441 4.761 4.320 -0.000 0.000 0.292 223 A C -1.768 175.654 177.584 -0.270 0.000 1.045 223 A CA -0.691 51.029 52.037 -0.529 0.000 0.672 223 A CB 1.299 19.413 19.000 -1.477 0.000 1.283 223 A HN 0.296 nan 8.150 nan 0.000 0.419 224 V N 2.049 121.881 119.914 -0.136 0.000 2.304 224 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 224 V C -0.631 175.569 176.094 0.176 0.000 1.036 224 V CA -0.195 62.121 62.300 0.028 0.000 0.840 224 V CB 0.070 31.870 31.823 -0.038 0.000 1.036 224 V HN 0.729 nan 8.190 nan 0.000 0.466 225 Y N 4.319 124.572 120.300 -0.078 0.000 2.320 225 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 225 Y C 0.565 176.257 175.900 -0.347 0.000 1.190 225 Y CA -0.686 57.287 58.100 -0.211 0.000 1.215 225 Y CB 1.250 39.557 38.460 -0.255 0.000 1.221 225 Y HN 0.610 nan 8.280 nan 0.000 0.486 226 R N 4.921 124.878 120.500 -0.904 0.000 2.287 226 R HA 0.396 4.736 4.340 -0.000 0.000 0.316 226 R C -2.146 173.673 176.300 -0.801 0.000 1.050 226 R CA -0.181 55.199 56.100 -1.200 0.000 0.983 226 R CB -0.431 28.651 30.300 -2.030 0.000 1.140 226 R HN 0.739 nan 8.270 nan 0.000 0.528 227 L N 4.734 125.564 121.223 -0.656 0.000 2.302 227 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 227 L C -0.024 176.502 176.870 -0.574 0.000 1.090 227 L CA -0.766 53.648 54.840 -0.710 0.000 0.866 227 L CB 0.396 41.663 42.059 -1.321 0.000 1.244 227 L HN 0.855 nan 8.230 nan 0.000 0.435 228 N N 3.175 121.667 118.700 -0.347 0.000 2.584 228 N HA -0.293 4.447 4.740 -0.000 0.000 0.291 228 N C 0.666 176.087 175.510 -0.148 0.000 1.203 228 N CA 1.063 54.012 53.050 -0.167 0.000 0.735 228 N CB -0.158 38.336 38.487 0.012 0.000 0.936 228 N HN 0.710 nan 8.380 nan 0.000 0.549 229 Q N -1.023 118.645 119.800 -0.220 0.000 2.217 229 Q HA -0.251 4.089 4.340 -0.000 0.000 0.170 229 Q C -1.333 174.576 176.000 -0.151 0.000 0.597 229 Q CA 2.317 58.027 55.803 -0.155 0.000 1.426 229 Q CB -0.933 27.777 28.738 -0.048 0.000 1.504 229 Q HN 0.806 nan 8.270 nan 0.000 0.860 230 D N -0.514 119.755 120.400 -0.217 0.000 2.344 230 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 230 D C -0.908 175.236 176.300 -0.261 0.000 1.064 230 D CA -0.232 53.690 54.000 -0.130 0.000 0.829 230 D CB 0.255 41.077 40.800 0.036 0.000 1.129 230 D HN 0.130 nan 8.370 nan 0.000 0.506 231 W N 2.575 123.801 121.300 -0.123 0.000 2.351 231 W HA 0.437 5.096 4.660 -0.000 0.000 0.311 231 W C 0.035 176.482 176.519 -0.120 0.000 1.168 231 W CA -0.652 56.603 57.345 -0.150 0.000 1.200 231 W CB 1.125 30.489 29.460 -0.161 0.000 1.221 231 W HN 0.061 nan 8.180 nan 0.000 0.519 232 V N 0.038 120.013 119.914 0.101 0.000 2.808 232 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 232 V C -0.460 175.650 176.094 0.027 0.000 1.099 232 V CA -1.574 60.749 62.300 0.039 0.000 0.920 232 V CB 1.619 33.431 31.823 -0.017 0.000 1.014 232 V HN 0.544 nan 8.190 nan 0.000 0.425 233 E N 2.184 122.384 120.200 -0.000 0.000 2.338 233 E HA 0.576 4.926 4.350 -0.000 0.000 0.272 233 E C -0.397 176.180 176.600 -0.038 0.000 1.029 233 E CA -0.276 56.109 56.400 -0.026 0.000 0.872 233 E CB 1.922 31.599 29.700 -0.038 0.000 1.015 233 E HN 0.976 nan 8.360 nan 0.000 0.417 234 V N -0.130 119.758 119.914 -0.043 0.000 3.049 234 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 234 V C -0.702 175.396 176.094 0.007 0.000 1.148 234 V CA -0.926 61.352 62.300 -0.037 0.000 0.990 234 V CB 1.981 33.776 31.823 -0.046 0.000 1.039 234 V HN 0.857 nan 8.190 nan 0.000 0.430 235 E N 2.180 122.370 120.200 -0.016 0.000 2.458 235 E HA 0.768 5.118 4.350 -0.000 0.000 0.278 235 E C -0.341 176.204 176.600 -0.092 0.000 1.004 235 E CA -1.005 55.398 56.400 0.006 0.000 0.823 235 E CB 2.103 31.782 29.700 -0.035 0.000 1.396 235 E HN 1.563 nan 8.360 nan 0.000 0.463 236 A N 0.164 122.940 122.820 -0.074 0.000 2.580 236 A HA 0.358 4.678 4.320 -0.000 0.000 0.244 236 A C 1.229 178.458 177.584 -0.593 0.000 1.045 236 A CA 1.317 53.251 52.037 -0.172 0.000 0.761 236 A CB -1.214 17.796 19.000 0.016 0.000 0.962 236 A HN 1.434 nan 8.150 nan 0.000 0.512 237 G N 2.289 110.702 108.800 -0.644 0.000 2.284 237 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 237 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 237 G C -0.024 174.535 174.900 -0.569 0.000 1.009 237 G CA 0.217 44.840 45.100 -0.794 0.000 0.625 237 G HN 0.799 nan 8.290 nan 0.000 0.501 238 D N 0.212 120.351 120.400 -0.436 0.000 2.344 238 D HA 0.637 5.276 4.640 -0.000 0.000 0.244 238 D C -0.109 176.058 176.300 -0.221 0.000 1.134 238 D CA 0.159 54.011 54.000 -0.247 0.000 0.930 238 D CB 1.452 42.145 40.800 -0.177 0.000 1.175 238 D HN 0.177 nan 8.370 nan 0.000 0.437 242 L N 6.607 127.216 121.223 -1.025 0.000 2.313 242 L HA 0.483 4.823 4.340 -0.000 0.000 0.283 242 L C 1.565 178.058 176.870 -0.629 0.000 1.013 242 L CA -0.546 53.912 54.840 -0.637 0.000 0.816 242 L CB 1.209 42.913 42.059 -0.590 0.000 1.236 242 L HN 0.396 nan 8.230 nan 0.000 0.419 243 R N 2.550 122.944 120.500 -0.178 0.000 2.088 243 R HA 0.223 4.563 4.340 -0.000 0.000 0.232 243 R C 0.043 176.324 176.300 -0.032 0.000 1.136 243 R CA 1.184 57.294 56.100 0.016 0.000 0.926 243 R CB -0.231 30.151 30.300 0.136 0.000 0.837 243 R HN 0.761 nan 8.270 nan 0.000 0.429 244 A N -2.494 120.310 122.820 -0.025 0.000 2.581 244 A HA 0.399 4.719 4.320 -0.000 0.000 0.309 244 A C -0.581 177.021 177.584 0.029 0.000 1.022 244 A CA -0.576 51.397 52.037 -0.107 0.000 0.833 244 A CB -0.138 18.831 19.000 -0.052 0.000 1.208 244 A HN 0.241 nan 8.150 nan 0.000 0.388 245 F N -0.935 118.998 119.950 -0.029 0.000 2.778 245 F HA -0.265 4.262 4.527 -0.000 0.000 0.399 245 F C 1.309 177.105 175.800 -0.006 0.000 0.604 245 F CA 1.086 59.076 58.000 -0.017 0.000 1.106 245 F CB -1.976 37.014 39.000 -0.016 0.000 1.643 245 F HN 1.181 nan 8.300 nan 0.000 0.290 246 C N 3.826 123.187 119.300 0.101 0.000 2.551 246 C HA 0.204 4.664 4.460 -0.000 0.000 0.400 246 C C -1.010 173.987 174.990 0.011 0.000 1.460 246 C CA -1.307 57.743 59.018 0.053 0.000 1.447 246 C CB -0.697 27.045 27.740 0.003 0.000 2.401 246 C HN 0.060 nan 8.230 nan 0.000 0.623 247 P HA 0.077 nan 4.420 nan 0.000 0.266 247 P C -0.933 176.276 177.300 -0.152 0.000 1.186 247 P CA 0.817 63.883 63.100 -0.057 0.000 0.767 247 P CB 0.298 31.942 31.700 -0.093 0.000 0.820 248 Q N 0.984 120.685 119.800 -0.165 0.000 2.285 248 Q HA 0.748 5.088 4.340 -0.000 0.000 0.269 248 Q C -1.253 174.466 176.000 -0.468 0.000 1.030 248 Q CA -0.791 54.846 55.803 -0.277 0.000 0.788 248 Q CB 2.682 31.396 28.738 -0.039 0.000 1.266 248 Q HN 0.437 nan 8.270 nan 0.000 0.438 249 A N 1.099 123.420 122.820 -0.831 0.000 2.515 249 A HA 0.769 5.089 4.320 -0.000 0.000 0.298 249 A C -1.556 175.373 177.584 -1.093 0.000 1.059 249 A CA -0.570 50.980 52.037 -0.812 0.000 0.698 249 A CB 1.807 20.357 19.000 -0.749 0.000 1.289 249 A HN 0.787 nan 8.150 nan 0.000 0.404 250 C N 1.163 120.042 119.300 -0.702 0.000 2.482 250 C HA 0.741 5.201 4.460 -0.000 0.000 0.317 250 C C -1.342 173.514 174.990 -0.225 0.000 1.197 250 C CA -0.490 58.165 59.018 -0.604 0.000 1.432 250 C CB 0.535 27.747 27.740 -0.880 0.000 2.062 250 C HN 0.869 nan 8.230 nan 0.000 0.471 251 Y N 4.994 125.170 120.300 -0.206 0.000 2.863 251 Y HA 0.375 4.925 4.550 -0.000 0.000 0.348 251 Y C 0.608 176.365 175.900 -0.238 0.000 1.028 251 Y CA -0.229 57.791 58.100 -0.133 0.000 1.213 251 Y CB 0.644 39.068 38.460 -0.060 0.000 1.120 251 Y HN 0.786 nan 8.280 nan 0.000 0.598 252 S N 1.000 116.561 115.700 -0.231 0.000 2.430 252 S HA 0.363 4.833 4.470 -0.000 0.000 0.282 252 S C 0.928 175.473 174.600 -0.092 0.000 1.186 252 S CA 0.031 58.107 58.200 -0.206 0.000 1.060 252 S CB 1.288 64.444 63.200 -0.074 0.000 0.966 252 S HN 0.837 nan 8.310 nan 0.000 0.501 253 G N 2.400 111.191 108.800 -0.015 0.000 2.944 253 G HA2 0.466 4.426 3.960 -0.000 0.000 0.223 253 G HA3 0.466 4.426 3.960 -0.000 0.000 0.223 253 G C 0.664 175.576 174.900 0.020 0.000 1.071 253 G CA -0.083 45.038 45.100 0.034 0.000 0.806 253 G HN 1.013 nan 8.290 nan 0.000 0.538 254 G N 1.346 110.153 108.800 0.011 0.000 2.568 254 G HA2 0.309 4.268 3.960 -0.000 0.000 0.231 254 G HA3 0.309 4.268 3.960 -0.000 0.000 0.231 254 G C -0.387 174.541 174.900 0.047 0.000 1.261 254 G CA -0.231 44.889 45.100 0.035 0.000 0.855 254 G HN 0.071 nan 8.290 nan 0.000 0.576 255 P HA 0.037 nan 4.420 nan 0.000 0.229 255 P C 1.098 178.431 177.300 0.054 0.000 1.160 255 P CA 1.205 64.330 63.100 0.042 0.000 0.777 255 P CB 0.405 32.125 31.700 0.033 0.000 0.814 256 G N -0.196 108.647 108.800 0.072 0.000 2.828 256 G HA2 0.430 4.389 3.960 -0.000 0.000 0.244 256 G HA3 0.430 4.389 3.960 -0.000 0.000 0.244 256 G C -0.811 174.162 174.900 0.121 0.000 1.365 256 G CA -0.801 44.348 45.100 0.083 0.000 1.041 256 G HN 0.016 nan 8.290 nan 0.000 0.560 257 R N -1.034 119.543 120.500 0.127 0.000 2.410 257 R HA 0.445 4.785 4.340 -0.000 0.000 0.288 257 R C -1.404 175.047 176.300 0.252 0.000 1.051 257 R CA -0.540 55.663 56.100 0.172 0.000 1.021 257 R CB 0.603 30.973 30.300 0.117 0.000 1.032 257 R HN 0.306 nan 8.270 nan 0.000 0.481 258 F N 4.870 124.914 119.950 0.157 0.000 2.402 258 F HA 0.469 4.995 4.527 -0.000 0.000 0.355 258 F C -0.972 174.973 175.800 0.241 0.000 1.123 258 F CA -0.602 57.502 58.000 0.175 0.000 1.021 258 F CB 0.775 39.865 39.000 0.151 0.000 1.160 258 F HN 0.477 nan 8.300 nan 0.000 0.451 259 R N 5.644 125.932 120.500 -0.354 0.000 2.698 259 R HA 0.595 4.935 4.340 -0.000 0.000 0.275 259 R C -1.933 174.190 176.300 -0.296 0.000 1.001 259 R CA -1.101 54.804 56.100 -0.325 0.000 0.896 259 R CB 1.911 32.176 30.300 -0.060 0.000 1.218 259 R HN 0.724 nan 8.270 nan 0.000 0.462 260 Y N -0.467 119.723 120.300 -0.182 0.000 2.492 260 Y HA 0.586 5.136 4.550 -0.000 0.000 0.346 260 Y C -0.968 174.963 175.900 0.051 0.000 0.997 260 Y CA -1.720 56.328 58.100 -0.086 0.000 1.025 260 Y CB 1.247 39.584 38.460 -0.205 0.000 1.263 260 Y HN 0.467 nan 8.280 nan 0.000 0.454 261 L N 4.466 125.903 121.223 0.356 0.000 2.426 261 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 261 L C -0.912 176.169 176.870 0.352 0.000 1.169 261 L CA -0.195 54.783 54.840 0.230 0.000 0.836 261 L CB 0.969 43.096 42.059 0.113 0.000 1.112 261 L HN 0.843 nan 8.230 nan 0.000 0.465 262 L N 5.735 127.128 121.223 0.282 0.000 2.464 262 L HA 0.578 4.917 4.340 -0.000 0.000 0.266 262 L C -1.760 175.242 176.870 0.220 0.000 0.965 262 L CA -0.679 54.310 54.840 0.249 0.000 0.833 262 L CB 1.674 43.919 42.059 0.311 0.000 1.296 262 L HN 0.735 nan 8.230 nan 0.000 0.405 263 Y N 2.728 123.029 120.300 0.002 0.000 2.477 263 Y HA 0.816 5.366 4.550 -0.000 0.000 0.347 263 Y C -1.105 174.618 175.900 -0.294 0.000 0.981 263 Y CA -0.965 57.019 58.100 -0.193 0.000 1.033 263 Y CB 1.465 39.670 38.460 -0.425 0.000 1.245 263 Y HN 0.604 nan 8.280 nan 0.000 0.455 264 K N 0.943 121.286 120.400 -0.095 0.000 2.575 264 K HA 0.408 4.728 4.320 -0.000 0.000 0.279 264 K C -2.082 174.681 176.600 0.273 0.000 0.969 264 K CA -0.994 55.267 56.287 -0.043 0.000 0.868 264 K CB 2.328 34.486 32.500 -0.570 0.000 1.457 264 K HN 0.686 nan 8.250 nan 0.000 0.426 265 D N 1.154 121.772 120.400 0.363 0.000 2.193 265 D HA 0.500 5.140 4.640 -0.000 0.000 0.249 265 D C 0.232 176.551 176.300 0.032 0.000 1.034 265 D CA -0.591 53.557 54.000 0.246 0.000 0.902 265 D CB 1.809 42.734 40.800 0.210 0.000 1.182 265 D HN 0.562 nan 8.370 nan 0.000 0.436 266 V N -2.870 117.028 119.914 -0.027 0.000 3.156 266 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 266 V C -0.246 175.816 176.094 -0.053 0.000 1.468 266 V CA -1.238 61.015 62.300 -0.079 0.000 1.047 266 V CB 1.280 32.930 31.823 -0.287 0.000 1.078 266 V HN 0.676 nan 8.190 nan 0.000 0.468 267 N N -0.300 118.369 118.700 -0.053 0.000 2.693 267 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 267 N C -0.153 175.333 175.510 -0.040 0.000 1.119 267 N CA 1.654 54.686 53.050 -0.030 0.000 0.717 267 N CB -0.906 37.591 38.487 0.017 0.000 1.071 267 N HN 0.839 nan 8.380 nan 0.000 0.555 268 R N -0.970 119.500 120.500 -0.051 0.000 2.817 268 R HA 0.427 4.766 4.340 -0.000 0.000 0.268 268 R C -0.030 176.231 176.300 -0.065 0.000 1.027 268 R CA -0.634 55.438 56.100 -0.046 0.000 0.928 268 R CB 1.180 31.469 30.300 -0.018 0.000 1.228 268 R HN 0.089 nan 8.270 nan 0.000 0.469 272 L N 1.779 123.042 121.223 0.067 0.000 2.334 272 L HA 0.490 4.830 4.340 -0.000 0.000 0.276 272 L C 0.360 177.264 176.870 0.057 0.000 1.014 272 L CA -1.022 53.848 54.840 0.051 0.000 0.815 272 L CB 2.239 44.312 42.059 0.024 0.000 1.268 272 L HN 0.587 nan 8.230 nan 0.000 0.428 273 T N 3.320 117.908 114.554 0.056 0.000 2.867 273 T HA 0.109 4.459 4.350 -0.000 0.000 0.297 273 T C 0.443 175.165 174.700 0.038 0.000 0.989 273 T CA -0.218 61.914 62.100 0.054 0.000 1.159 273 T CB 0.086 68.985 68.868 0.051 0.000 0.928 273 T HN 0.188 nan 8.240 nan 0.000 0.538 274 L N 4.779 126.024 121.223 0.037 0.000 2.672 274 L HA 0.257 4.596 4.340 -0.000 0.000 0.238 274 L C 0.850 177.733 176.870 0.022 0.000 1.392 274 L CA 0.017 54.873 54.840 0.026 0.000 1.238 274 L CB -1.585 40.490 42.059 0.026 0.000 1.548 274 L HN 0.422 nan 8.230 nan 0.000 0.423 275 N N 0.000 118.713 118.700 0.021 0.000 1.763 275 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 275 N CA 0.000 53.061 53.050 0.018 0.000 0.885 275 N CB 0.000 38.499 38.487 0.019 0.000 1.341 275 N HN 0.000 nan 8.380 nan 0.000 0.667