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 1kqn_1_D DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQRNTA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.569 176.600 -0.052 0.000 0.988 6 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 6 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 7 T N 2.841 117.354 114.554 -0.068 0.000 2.814 7 T HA 0.096 4.446 4.350 0.000 0.000 0.297 7 T C -0.126 174.654 174.700 0.133 0.000 0.956 7 T CA -0.125 62.001 62.100 0.044 0.000 1.123 7 T CB 0.488 69.415 68.868 0.098 0.000 0.902 7 T HN 0.315 nan 8.240 nan 0.000 0.528 8 E N 1.578 121.838 120.200 0.099 0.000 2.331 8 E HA 0.467 4.817 4.350 0.000 0.000 0.272 8 E C -0.381 176.294 176.600 0.125 0.000 1.036 8 E CA -0.602 55.858 56.400 0.100 0.000 0.864 8 E CB 1.653 31.392 29.700 0.067 0.000 1.035 8 E HN 0.376 nan 8.360 nan 0.000 0.408 9 V N 1.701 121.687 119.914 0.120 0.000 2.925 9 V HA 0.479 4.599 4.120 0.000 0.000 0.311 9 V C -1.325 174.843 176.094 0.124 0.000 1.104 9 V CA -0.666 61.701 62.300 0.111 0.000 0.954 9 V CB 2.211 34.075 31.823 0.069 0.000 1.022 9 V HN 0.388 nan 8.190 nan 0.000 0.427 10 V N 6.719 126.713 119.914 0.134 0.000 2.409 10 V HA 0.486 4.606 4.120 0.000 0.000 0.291 10 V C -0.118 176.078 176.094 0.170 0.000 1.020 10 V CA -0.517 61.881 62.300 0.164 0.000 0.848 10 V CB 1.456 33.364 31.823 0.141 0.000 0.990 10 V HN 0.803 nan 8.190 nan 0.000 0.430 11 L N 5.829 127.196 121.223 0.240 0.000 2.265 11 L HA 0.502 4.842 4.340 0.000 0.000 0.288 11 L C -0.526 176.492 176.870 0.246 0.000 1.058 11 L CA -0.419 54.557 54.840 0.226 0.000 0.809 11 L CB 1.297 43.544 42.059 0.315 0.000 1.179 11 L HN 0.467 nan 8.230 nan 0.000 0.429 12 L N 4.377 125.680 121.223 0.132 0.000 2.305 12 L HA 0.733 5.074 4.340 0.000 0.000 0.284 12 L C -0.291 176.633 176.870 0.090 0.000 1.013 12 L CA -0.149 54.745 54.840 0.089 0.000 0.819 12 L CB 1.500 43.559 42.059 0.001 0.000 1.227 12 L HN 0.605 nan 8.230 nan 0.000 0.417 13 A N 5.038 127.965 122.820 0.177 0.000 2.285 13 A HA 0.619 4.939 4.320 0.000 0.000 0.310 13 A C -0.533 177.234 177.584 0.304 0.000 1.266 13 A CA -0.471 51.682 52.037 0.195 0.000 0.832 13 A CB 0.299 19.433 19.000 0.223 0.000 1.163 13 A HN 0.777 nan 8.150 nan 0.000 0.499 14 C N 1.882 121.305 119.300 0.204 0.000 2.401 14 C HA 0.928 5.388 4.460 0.000 0.000 0.365 14 C C 1.078 176.131 174.990 0.105 0.000 1.250 14 C CA 0.665 59.801 59.018 0.197 0.000 2.131 14 C CB 0.394 28.203 27.740 0.116 0.000 2.445 14 C HN 1.229 nan 8.230 nan 0.000 0.550 15 G N 1.331 110.145 108.800 0.024 0.000 2.342 15 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 15 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 15 G C 0.120 174.802 174.900 -0.363 0.000 1.313 15 G CA -0.063 44.782 45.100 -0.425 0.000 0.830 15 G HN 0.471 nan 8.290 nan 0.000 0.506 16 S N -0.970 114.477 115.700 -0.421 0.000 2.458 16 S HA 0.189 4.659 4.470 0.000 0.000 0.223 16 S C 0.716 175.282 174.600 -0.057 0.000 1.019 16 S CA 0.330 58.445 58.200 -0.142 0.000 0.937 16 S CB -0.386 62.786 63.200 -0.046 0.000 0.788 16 S HN 0.819 nan 8.310 nan 0.000 0.511 17 F N 1.955 121.831 119.950 -0.122 0.000 2.738 17 F HA -0.196 4.331 4.527 0.000 0.000 0.232 17 F C 0.386 176.153 175.800 -0.056 0.000 1.025 17 F CA -0.009 57.860 58.000 -0.218 0.000 0.895 17 F CB -1.737 37.133 39.000 -0.216 0.000 0.839 17 F HN 0.156 nan 8.300 nan 0.000 0.850 18 N N 1.839 120.579 118.700 0.066 0.000 2.886 18 N HA 0.330 5.070 4.740 0.000 0.000 0.285 18 N C -2.601 172.927 175.510 0.031 0.000 1.706 18 N CA -1.967 51.167 53.050 0.140 0.000 0.904 18 N CB 1.002 39.565 38.487 0.127 0.000 1.224 18 N HN 0.066 nan 8.380 nan 0.000 0.488 19 P HA 0.281 nan 4.420 nan 0.000 0.286 19 P C 0.099 177.495 177.300 0.160 0.000 1.292 19 P CA -0.715 62.487 63.100 0.170 0.000 0.842 19 P CB 1.810 33.635 31.700 0.207 0.000 1.207 20 I N 0.512 121.182 120.570 0.168 0.000 2.938 20 I HA 0.186 4.357 4.170 0.000 0.000 0.285 20 I C 0.293 176.603 176.117 0.322 0.000 1.182 20 I CA 0.709 62.130 61.300 0.202 0.000 1.388 20 I CB 0.785 38.843 38.000 0.097 0.000 1.390 20 I HN 0.567 nan 8.210 nan 0.000 0.600 21 T N 1.749 116.646 114.554 0.572 0.000 2.812 21 T HA 0.319 4.669 4.350 0.000 0.000 0.294 21 T C 0.611 175.434 174.700 0.205 0.000 1.159 21 T CA -0.835 61.431 62.100 0.277 0.000 1.008 21 T CB 1.112 70.071 68.868 0.152 0.000 1.289 21 T HN 0.578 nan 8.240 nan 0.000 0.514 22 N N 0.179 118.946 118.700 0.111 0.000 2.192 22 N HA -0.101 4.640 4.740 0.000 0.000 0.188 22 N C 1.694 177.250 175.510 0.075 0.000 1.013 22 N CA 1.228 54.334 53.050 0.093 0.000 0.863 22 N CB -0.521 38.012 38.487 0.078 0.000 0.990 22 N HN 0.614 nan 8.380 nan 0.000 0.430 23 M N 0.484 120.086 119.600 0.003 0.000 2.175 23 M HA -0.132 4.349 4.480 0.000 0.000 0.264 23 M C 1.331 177.605 176.300 -0.044 0.000 1.063 23 M CA 1.602 56.862 55.300 -0.066 0.000 1.119 23 M CB -0.549 31.949 32.600 -0.170 0.000 1.377 23 M HN 0.216 nan 8.290 nan 0.000 0.415 24 H N 0.359 119.513 119.070 0.139 0.000 2.421 24 H HA -0.055 4.501 4.556 0.000 0.000 0.298 24 H C 2.236 177.734 175.328 0.284 0.000 1.087 24 H CA 1.579 57.764 56.048 0.229 0.000 1.330 24 H CB -0.368 29.626 29.762 0.386 0.000 1.388 24 H HN 0.427 nan 8.280 nan 0.000 0.526 25 L N 0.184 121.600 121.223 0.321 0.000 2.109 25 L HA -0.099 4.242 4.340 0.000 0.000 0.207 25 L C 2.791 179.818 176.870 0.261 0.000 1.086 25 L CA 0.629 55.622 54.840 0.255 0.000 0.760 25 L CB -0.177 41.958 42.059 0.127 0.000 0.910 25 L HN 0.058 nan 8.230 nan 0.000 0.437 26 R N 0.683 121.293 120.500 0.185 0.000 2.096 26 R HA -0.163 4.177 4.340 0.000 0.000 0.235 26 R C 2.097 178.491 176.300 0.157 0.000 1.127 26 R CA 1.419 57.609 56.100 0.151 0.000 0.968 26 R CB -0.783 29.568 30.300 0.086 0.000 0.861 26 R HN 0.131 nan 8.270 nan 0.000 0.440 27 L N -0.446 120.852 121.223 0.125 0.000 2.013 27 L HA -0.162 4.179 4.340 0.000 0.000 0.212 27 L C 1.967 178.873 176.870 0.061 0.000 1.073 27 L CA 1.828 56.688 54.840 0.035 0.000 0.753 27 L CB -0.495 41.544 42.059 -0.034 0.000 0.890 27 L HN 0.183 nan 8.230 nan 0.000 0.432 28 F N -0.436 119.605 119.950 0.151 0.000 2.102 28 F HA -0.219 4.309 4.527 0.000 0.000 0.298 28 F C 2.545 178.612 175.800 0.444 0.000 1.105 28 F CA 1.376 59.534 58.000 0.263 0.000 1.239 28 F CB -0.409 38.626 39.000 0.057 0.000 0.991 28 F HN 0.089 nan 8.300 nan 0.000 0.474 29 E N 0.426 120.959 120.200 0.555 0.000 2.058 29 E HA -0.219 4.131 4.350 0.000 0.000 0.194 29 E C 2.447 179.190 176.600 0.238 0.000 0.997 29 E CA 1.160 57.807 56.400 0.413 0.000 0.801 29 E CB -0.876 28.999 29.700 0.292 0.000 0.746 29 E HN 0.416 nan 8.360 nan 0.000 0.450 30 L N 0.435 121.768 121.223 0.184 0.000 1.994 30 L HA -0.174 4.167 4.340 0.000 0.000 0.208 30 L C 2.543 179.489 176.870 0.125 0.000 1.071 30 L CA 1.319 56.231 54.840 0.121 0.000 0.745 30 L CB -0.476 41.619 42.059 0.060 0.000 0.892 30 L HN 0.080 nan 8.230 nan 0.000 0.431 31 A N -0.269 122.618 122.820 0.112 0.000 1.908 31 A HA -0.282 4.038 4.320 0.000 0.000 0.218 31 A C 2.360 180.026 177.584 0.137 0.000 1.181 31 A CA 2.125 54.221 52.037 0.099 0.000 0.627 31 A CB -0.486 18.538 19.000 0.042 0.000 0.818 31 A HN 0.359 nan 8.150 nan 0.000 0.445 32 K N -0.623 119.859 120.400 0.137 0.000 2.025 32 K HA -0.197 4.123 4.320 0.000 0.000 0.207 32 K C 1.443 178.023 176.600 -0.033 0.000 1.049 32 K CA 1.671 57.943 56.287 -0.026 0.000 0.933 32 K CB -0.231 32.085 32.500 -0.308 0.000 0.714 32 K HN 0.334 nan 8.250 nan 0.000 0.438 33 D N -0.328 120.082 120.400 0.018 0.000 2.123 33 D HA -0.194 4.446 4.640 0.000 0.000 0.196 33 D C 1.671 177.993 176.300 0.038 0.000 0.992 33 D CA 1.092 55.103 54.000 0.019 0.000 0.833 33 D CB -0.313 40.523 40.800 0.059 0.000 0.954 33 D HN 0.314 nan 8.370 nan 0.000 0.455 34 Y N 0.897 121.191 120.300 -0.010 0.000 2.089 34 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 34 Y C 2.248 178.128 175.900 -0.034 0.000 1.139 34 Y CA 1.591 59.685 58.100 -0.011 0.000 1.123 34 Y CB -0.235 38.215 38.460 -0.018 0.000 0.980 34 Y HN -0.178 nan 8.280 nan 0.000 0.493 35 M N 0.630 120.220 119.600 -0.017 0.000 2.080 35 M HA -0.252 4.229 4.480 0.000 0.000 0.260 35 M C 1.760 178.012 176.300 -0.080 0.000 1.068 35 M CA 1.620 56.832 55.300 -0.146 0.000 1.109 35 M CB -1.414 31.105 32.600 -0.136 0.000 1.342 35 M HN 0.388 nan 8.290 nan 0.000 0.405 36 N N 0.512 119.171 118.700 -0.069 0.000 2.166 36 N HA -0.072 4.668 4.740 0.000 0.000 0.186 36 N C 1.844 177.303 175.510 -0.085 0.000 1.019 36 N CA 1.578 54.595 53.050 -0.055 0.000 0.856 36 N CB -0.836 37.605 38.487 -0.078 0.000 0.993 36 N HN 0.484 nan 8.380 nan 0.000 0.426 37 G N 0.229 108.953 108.800 -0.126 0.000 2.462 37 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 37 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 37 G C 1.524 176.327 174.900 -0.163 0.000 1.121 37 G CA 1.701 46.722 45.100 -0.132 0.000 0.758 37 G HN 0.508 nan 8.290 nan 0.000 0.559 38 T N -2.180 112.234 114.554 -0.233 0.000 3.051 38 T HA 0.256 4.606 4.350 0.000 0.000 0.269 38 T C 2.146 176.777 174.700 -0.115 0.000 1.127 38 T CA 1.031 63.018 62.100 -0.188 0.000 1.107 38 T CB -0.310 68.468 68.868 -0.151 0.000 0.898 38 T HN 1.377 nan 8.240 nan 0.000 0.517 39 G N 2.644 111.385 108.800 -0.098 0.000 2.184 39 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 39 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 39 G C 0.885 175.712 174.900 -0.123 0.000 0.975 39 G CA 0.437 45.483 45.100 -0.090 0.000 0.642 39 G HN 0.843 nan 8.290 nan 0.000 0.536 40 R N -1.223 119.161 120.500 -0.193 0.000 2.543 40 R HA 0.545 4.886 4.340 0.000 0.000 0.323 40 R C -0.227 175.747 176.300 -0.543 0.000 1.002 40 R CA -0.363 55.526 56.100 -0.351 0.000 1.106 40 R CB 0.298 30.337 30.300 -0.434 0.000 1.280 40 R HN 0.382 nan 8.270 nan 0.000 0.549 41 Y N -0.181 120.072 120.300 -0.078 0.000 2.553 41 Y HA 0.442 4.992 4.550 0.000 0.000 0.347 41 Y C -0.363 175.497 175.900 -0.066 0.000 1.019 41 Y CA -1.043 57.018 58.100 -0.065 0.000 1.032 41 Y CB 2.949 41.359 38.460 -0.083 0.000 1.284 41 Y HN -0.169 nan 8.280 nan 0.000 0.466 42 T N 2.084 116.723 114.554 0.141 0.000 2.949 42 T HA 0.326 4.676 4.350 0.000 0.000 0.300 42 T C -1.159 173.570 174.700 0.047 0.000 0.988 42 T CA -0.635 61.494 62.100 0.048 0.000 0.993 42 T CB 0.936 69.816 68.868 0.020 0.000 0.984 42 T HN 0.298 nan 8.240 nan 0.000 0.442 43 V N 4.902 124.810 119.914 -0.009 0.000 2.387 43 V HA 0.101 4.221 4.120 0.000 0.000 0.260 43 V C 1.589 177.687 176.094 0.006 0.000 1.054 43 V CA -0.068 62.230 62.300 -0.003 0.000 0.967 43 V CB 0.647 32.414 31.823 -0.093 0.000 1.036 43 V HN 0.875 nan 8.190 nan 0.000 0.481 44 V N 1.897 121.861 119.914 0.083 0.000 3.506 44 V HA 0.381 4.501 4.120 0.000 0.000 0.263 44 V C 0.588 176.797 176.094 0.190 0.000 1.203 44 V CA 0.769 63.128 62.300 0.099 0.000 1.133 44 V CB -0.377 31.494 31.823 0.081 0.000 0.802 44 V HN 0.768 nan 8.190 nan 0.000 0.459 45 K N -0.632 119.940 120.400 0.287 0.000 2.610 45 K HA 0.561 4.882 4.320 0.000 0.000 0.278 45 K C -0.920 175.926 176.600 0.409 0.000 0.964 45 K CA -0.042 56.455 56.287 0.351 0.000 0.859 45 K CB 1.933 34.539 32.500 0.177 0.000 1.434 45 K HN 0.309 nan 8.250 nan 0.000 0.410 46 G N 2.900 111.811 108.800 0.186 0.000 2.513 46 G HA2 0.690 4.650 3.960 0.000 0.000 0.317 46 G HA3 0.690 4.650 3.960 0.000 0.000 0.317 46 G C -1.034 173.721 174.900 -0.242 0.000 1.277 46 G CA -0.633 44.439 45.100 -0.048 0.000 0.955 46 G HN 0.419 nan 8.290 nan 0.000 0.484 47 I N 2.369 122.921 120.570 -0.031 0.000 2.447 47 I HA 0.339 4.509 4.170 0.000 0.000 0.287 47 I C -0.516 175.584 176.117 -0.027 0.000 1.023 47 I CA -0.618 60.616 61.300 -0.111 0.000 1.083 47 I CB 2.271 40.200 38.000 -0.117 0.000 1.245 47 I HN 0.211 nan 8.210 nan 0.000 0.434 48 I N 4.752 125.202 120.570 -0.200 0.000 2.312 48 I HA 0.180 4.350 4.170 0.000 0.000 0.290 48 I C 0.283 176.280 176.117 -0.200 0.000 1.008 48 I CA -0.048 61.102 61.300 -0.251 0.000 1.226 48 I CB 1.608 39.260 38.000 -0.580 0.000 1.371 48 I HN 0.482 nan 8.210 nan 0.000 0.468 49 S N 8.605 124.281 115.700 -0.040 0.000 2.516 49 S HA 0.451 4.921 4.470 0.000 0.000 0.268 49 S C -2.436 172.256 174.600 0.153 0.000 1.251 49 S CA -1.601 56.626 58.200 0.045 0.000 1.153 49 S CB 0.389 63.630 63.200 0.069 0.000 1.009 49 S HN 0.239 nan 8.310 nan 0.000 0.479 50 P HA 0.051 nan 4.420 nan 0.000 0.269 50 P C -0.254 177.123 177.300 0.129 0.000 1.209 50 P CA -0.274 62.962 63.100 0.228 0.000 0.776 50 P CB 0.612 32.384 31.700 0.120 0.000 0.876 51 V N 3.224 123.200 119.914 0.102 0.000 2.775 51 V HA 0.412 4.532 4.120 0.000 0.000 0.299 51 V C 0.891 177.021 176.094 0.059 0.000 1.062 51 V CA 0.268 62.580 62.300 0.019 0.000 1.063 51 V CB 0.657 32.398 31.823 -0.135 0.000 0.994 51 V HN 0.718 nan 8.190 nan 0.000 0.483 52 G N 3.233 112.072 108.800 0.065 0.000 2.572 52 G HA2 0.153 4.113 3.960 0.000 0.000 0.261 52 G HA3 0.153 4.113 3.960 0.000 0.000 0.261 52 G C 0.510 175.496 174.900 0.144 0.000 1.197 52 G CA -0.158 44.984 45.100 0.071 0.000 0.870 52 G HN 0.807 nan 8.290 nan 0.000 0.548 53 D N 1.032 121.494 120.400 0.103 0.000 2.218 53 D HA -0.143 4.498 4.640 0.000 0.000 0.204 53 D C 2.558 178.933 176.300 0.124 0.000 0.976 53 D CA 1.299 55.363 54.000 0.107 0.000 0.853 53 D CB -0.092 40.750 40.800 0.071 0.000 0.939 53 D HN 0.419 nan 8.370 nan 0.000 0.481 54 A N 0.280 123.184 122.820 0.141 0.000 2.178 54 A HA -0.222 4.098 4.320 0.000 0.000 0.218 54 A C 1.910 179.605 177.584 0.185 0.000 1.157 54 A CA 0.661 52.787 52.037 0.148 0.000 0.689 54 A CB -0.817 18.281 19.000 0.163 0.000 0.787 54 A HN 0.268 nan 8.150 nan 0.000 0.465 55 Y N 0.265 120.608 120.300 0.071 0.000 2.333 55 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 55 Y C 1.008 176.789 175.900 -0.198 0.000 1.144 55 Y CA 1.724 59.732 58.100 -0.153 0.000 1.228 55 Y CB 0.173 38.614 38.460 -0.032 0.000 0.985 55 Y HN 0.389 nan 8.280 nan 0.000 0.542 56 K N 0.205 120.564 120.400 -0.068 0.000 3.349 56 K HA -0.301 4.020 4.320 0.000 0.000 0.310 56 K C 0.265 176.727 176.600 -0.230 0.000 1.267 56 K CA 1.216 57.417 56.287 -0.144 0.000 0.920 56 K CB -1.936 30.465 32.500 -0.164 0.000 1.240 56 K HN 0.541 nan 8.250 nan 0.000 0.453 57 K N 2.365 122.580 120.400 -0.309 0.000 2.518 57 K HA -0.018 4.302 4.320 0.000 0.000 0.276 57 K C 0.384 176.918 176.600 -0.111 0.000 0.974 57 K CA 0.283 56.403 56.287 -0.278 0.000 0.986 57 K CB 0.470 32.889 32.500 -0.134 0.000 0.901 57 K HN 0.124 nan 8.250 nan 0.000 0.497 58 K N 2.157 122.496 120.400 -0.102 0.000 2.414 58 K HA 0.002 4.322 4.320 0.000 0.000 0.272 58 K C 0.697 177.291 176.600 -0.011 0.000 0.993 58 K CA 1.062 57.317 56.287 -0.053 0.000 0.964 58 K CB 0.223 32.690 32.500 -0.055 0.000 0.925 58 K HN 0.846 nan 8.250 nan 0.000 0.487 59 G N 2.542 111.347 108.800 0.009 0.000 2.228 59 G HA2 -0.295 3.665 3.960 0.000 0.000 0.270 59 G HA3 -0.295 3.665 3.960 0.000 0.000 0.270 59 G C -0.038 174.913 174.900 0.084 0.000 0.976 59 G CA 0.433 45.561 45.100 0.046 0.000 0.636 59 G HN 0.554 nan 8.290 nan 0.000 0.542 60 L N 2.539 123.802 121.223 0.066 0.000 2.565 60 L HA 0.480 4.820 4.340 0.000 0.000 0.275 60 L C 1.230 178.141 176.870 0.068 0.000 1.137 60 L CA -0.363 54.531 54.840 0.090 0.000 0.915 60 L CB -0.157 41.957 42.059 0.092 0.000 1.232 60 L HN 0.393 nan 8.230 nan 0.000 0.473 61 I N 4.072 124.683 120.570 0.069 0.000 2.945 61 I HA 0.419 4.589 4.170 0.000 0.000 0.292 61 I C -2.021 174.088 176.117 -0.014 0.000 1.093 61 I CA -2.143 59.146 61.300 -0.019 0.000 1.336 61 I CB 0.007 37.908 38.000 -0.164 0.000 1.435 61 I HN 0.460 nan 8.210 nan 0.000 0.593 62 P HA -0.083 nan 4.420 nan 0.000 0.263 62 P C 0.296 177.530 177.300 -0.110 0.000 1.168 62 P CA 0.508 63.562 63.100 -0.078 0.000 0.759 62 P CB 0.688 32.273 31.700 -0.192 0.000 0.782 63 A N 4.348 127.163 122.820 -0.008 0.000 1.917 63 A HA -0.262 4.058 4.320 0.000 0.000 0.219 63 A C 1.940 179.529 177.584 0.008 0.000 1.182 63 A CA 2.216 54.267 52.037 0.022 0.000 0.633 63 A CB -1.925 17.106 19.000 0.052 0.000 0.819 63 A HN 0.764 nan 8.150 nan 0.000 0.448 64 Y N -0.924 119.354 120.300 -0.037 0.000 2.207 64 Y HA -0.251 4.299 4.550 0.000 0.000 0.287 64 Y C 2.054 177.905 175.900 -0.081 0.000 1.156 64 Y CA 1.884 59.926 58.100 -0.097 0.000 1.182 64 Y CB -1.183 37.177 38.460 -0.168 0.000 0.979 64 Y HN 0.473 nan 8.280 nan 0.000 0.521 65 H N 0.100 118.886 119.070 -0.472 0.000 2.389 65 H HA 0.040 4.596 4.556 0.000 0.000 0.299 65 H C 2.165 177.426 175.328 -0.112 0.000 1.081 65 H CA 1.504 57.415 56.048 -0.229 0.000 1.345 65 H CB 0.036 29.609 29.762 -0.316 0.000 1.393 65 H HN 0.283 nan 8.280 nan 0.000 0.520 66 R N -0.111 120.414 120.500 0.042 0.000 2.090 66 R HA -0.063 4.277 4.340 0.000 0.000 0.228 66 R C 2.246 178.541 176.300 -0.009 0.000 1.110 66 R CA 1.046 57.177 56.100 0.052 0.000 0.973 66 R CB -0.180 30.175 30.300 0.091 0.000 0.869 66 R HN 0.140 nan 8.270 nan 0.000 0.440 67 V N 1.507 121.409 119.914 -0.020 0.000 2.343 67 V HA -0.226 3.894 4.120 0.000 0.000 0.247 67 V C 2.257 178.288 176.094 -0.104 0.000 1.051 67 V CA 1.649 63.916 62.300 -0.055 0.000 1.036 67 V CB -0.322 31.489 31.823 -0.020 0.000 0.654 67 V HN 0.275 nan 8.190 nan 0.000 0.451 68 I N -0.882 119.616 120.570 -0.120 0.000 2.252 68 I HA -0.294 3.877 4.170 0.000 0.000 0.245 68 I C 2.487 178.418 176.117 -0.311 0.000 1.102 68 I CA 1.727 62.896 61.300 -0.218 0.000 1.385 68 I CB -0.225 37.608 38.000 -0.280 0.000 1.064 68 I HN 0.292 nan 8.210 nan 0.000 0.414 69 M N 0.067 119.480 119.600 -0.313 0.000 2.159 69 M HA -0.188 4.292 4.480 0.000 0.000 0.263 69 M C 2.504 178.711 176.300 -0.155 0.000 1.063 69 M CA 1.908 57.065 55.300 -0.238 0.000 1.110 69 M CB -0.426 32.126 32.600 -0.080 0.000 1.374 69 M HN 0.298 nan 8.290 nan 0.000 0.411 70 A N 0.218 122.942 122.820 -0.161 0.000 1.933 70 A HA -0.171 4.149 4.320 0.000 0.000 0.218 70 A C 1.890 179.350 177.584 -0.205 0.000 1.175 70 A CA 1.665 53.573 52.037 -0.215 0.000 0.628 70 A CB -0.578 18.237 19.000 -0.307 0.000 0.814 70 A HN 0.536 nan 8.150 nan 0.000 0.444 71 E N -0.195 119.898 120.200 -0.178 0.000 2.072 71 E HA -0.076 4.274 4.350 0.000 0.000 0.190 71 E C 1.918 178.438 176.600 -0.132 0.000 0.982 71 E CA 0.915 57.223 56.400 -0.152 0.000 0.803 71 E CB -0.267 29.359 29.700 -0.123 0.000 0.755 71 E HN 0.604 nan 8.360 nan 0.000 0.453 72 L N 0.754 121.897 121.223 -0.134 0.000 2.079 72 L HA -0.209 4.131 4.340 0.000 0.000 0.210 72 L C 2.559 179.382 176.870 -0.079 0.000 1.081 72 L CA 1.038 55.821 54.840 -0.095 0.000 0.752 72 L CB -0.456 41.544 42.059 -0.099 0.000 0.896 72 L HN 0.158 nan 8.230 nan 0.000 0.433 73 A N -0.172 122.591 122.820 -0.095 0.000 1.930 73 A HA -0.172 4.148 4.320 0.000 0.000 0.217 73 A C 2.247 179.765 177.584 -0.110 0.000 1.175 73 A CA 2.054 54.043 52.037 -0.080 0.000 0.627 73 A CB -0.734 18.219 19.000 -0.079 0.000 0.815 73 A HN 0.501 nan 8.150 nan 0.000 0.443 74 T N -3.165 111.294 114.554 -0.158 0.000 3.086 74 T HA 0.183 4.533 4.350 0.000 0.000 0.250 74 T C 1.431 176.044 174.700 -0.145 0.000 1.074 74 T CA 0.660 62.642 62.100 -0.198 0.000 0.988 74 T CB 0.120 68.813 68.868 -0.291 0.000 0.988 74 T HN 0.473 nan 8.240 nan 0.000 0.530 75 K N 2.169 122.508 120.400 -0.102 0.000 2.074 75 K HA -0.110 4.210 4.320 0.000 0.000 0.209 75 K C 1.378 177.945 176.600 -0.054 0.000 1.048 75 K CA 1.681 57.925 56.287 -0.070 0.000 0.926 75 K CB -0.282 32.189 32.500 -0.048 0.000 0.713 75 K HN 0.491 nan 8.250 nan 0.000 0.444 76 N N 0.406 119.078 118.700 -0.048 0.000 2.313 76 N HA -0.024 4.716 4.740 0.000 0.000 0.207 76 N C -0.690 174.804 175.510 -0.027 0.000 1.141 76 N CA -0.462 52.574 53.050 -0.024 0.000 0.830 76 N CB 0.684 39.168 38.487 -0.006 0.000 1.008 76 N HN 0.009 nan 8.380 nan 0.000 0.481 77 S N 0.513 116.168 115.700 -0.074 0.000 2.525 77 S HA 0.253 4.723 4.470 0.000 0.000 0.290 77 S C 0.811 175.382 174.600 -0.048 0.000 1.152 77 S CA -0.744 57.399 58.200 -0.095 0.000 1.072 77 S CB 0.982 64.015 63.200 -0.278 0.000 1.027 77 S HN 0.060 nan 8.310 nan 0.000 0.500 78 K N 3.404 123.845 120.400 0.068 0.000 2.361 78 K HA 0.205 4.525 4.320 0.000 0.000 0.196 78 K C 1.094 177.807 176.600 0.189 0.000 1.039 78 K CA 0.450 56.812 56.287 0.125 0.000 1.001 78 K CB -0.040 32.567 32.500 0.177 0.000 0.795 78 K HN 0.829 nan 8.250 nan 0.000 0.495 79 W N -1.138 120.130 121.300 -0.053 0.000 2.121 79 W HA 0.418 5.078 4.660 0.000 0.000 0.275 79 W C -1.003 175.451 176.519 -0.109 0.000 0.903 79 W CA -0.382 56.930 57.345 -0.055 0.000 1.253 79 W CB 0.198 29.644 29.460 -0.022 0.000 1.016 79 W HN -0.277 nan 8.180 nan 0.000 0.537 80 V N 4.412 123.778 119.914 -0.914 0.000 2.394 80 V HA 0.355 4.475 4.120 0.000 0.000 0.282 80 V C 0.038 175.774 176.094 -0.596 0.000 1.031 80 V CA -0.216 61.461 62.300 -1.038 0.000 0.881 80 V CB 1.269 32.216 31.823 -1.461 0.000 0.982 80 V HN 0.147 nan 8.190 nan 0.000 0.451 81 E N 3.680 123.599 120.200 -0.468 0.000 2.433 81 E HA 0.747 5.097 4.350 0.000 0.000 0.273 81 E C -1.699 174.730 176.600 -0.285 0.000 0.950 81 E CA -0.945 55.271 56.400 -0.307 0.000 0.796 81 E CB 2.335 31.928 29.700 -0.179 0.000 1.330 81 E HN 0.239 nan 8.360 nan 0.000 0.455 82 V N 0.888 120.675 119.914 -0.212 0.000 2.539 82 V HA 0.266 4.386 4.120 0.000 0.000 0.292 82 V C -0.344 175.701 176.094 -0.081 0.000 1.045 82 V CA -0.374 61.816 62.300 -0.183 0.000 0.945 82 V CB 1.401 33.117 31.823 -0.178 0.000 0.993 82 V HN 0.697 nan 8.190 nan 0.000 0.464 83 D N 2.326 122.704 120.400 -0.036 0.000 2.593 83 D HA 0.215 4.855 4.640 0.000 0.000 0.251 83 D C 0.656 177.021 176.300 0.109 0.000 1.140 83 D CA -0.198 53.854 54.000 0.087 0.000 0.855 83 D CB 2.375 43.298 40.800 0.205 0.000 1.267 83 D HN 0.686 nan 8.370 nan 0.000 0.532 84 T N 0.539 115.161 114.554 0.114 0.000 3.107 84 T HA -0.009 4.341 4.350 0.000 0.000 0.249 84 T C 1.570 176.338 174.700 0.113 0.000 1.096 84 T CA -0.403 61.747 62.100 0.084 0.000 1.012 84 T CB -0.243 68.651 68.868 0.043 0.000 0.977 84 T HN 0.534 nan 8.240 nan 0.000 0.527 85 W N 2.672 123.976 121.300 0.007 0.000 2.304 85 W HA -0.223 4.437 4.660 0.000 0.000 0.328 85 W C 2.147 178.595 176.519 -0.118 0.000 1.242 85 W CA 1.965 59.261 57.345 -0.081 0.000 1.243 85 W CB -0.516 28.826 29.460 -0.196 0.000 1.170 85 W HN 0.416 nan 8.180 nan 0.000 0.460 86 E N 0.062 120.269 120.200 0.011 0.000 2.086 86 E HA -0.367 3.983 4.350 0.000 0.000 0.205 86 E C 2.204 178.606 176.600 -0.329 0.000 1.027 86 E CA 2.953 59.182 56.400 -0.285 0.000 0.830 86 E CB -0.668 29.059 29.700 0.045 0.000 0.751 86 E HN 0.337 nan 8.360 nan 0.000 0.456 87 S N 0.057 115.671 115.700 -0.143 0.000 2.442 87 S HA -0.095 4.375 4.470 0.000 0.000 0.236 87 S C 1.955 176.465 174.600 -0.150 0.000 1.007 87 S CA 0.936 59.073 58.200 -0.105 0.000 0.965 87 S CB -0.321 62.864 63.200 -0.024 0.000 0.773 87 S HN 0.357 nan 8.310 nan 0.000 0.504 88 L N 0.524 121.611 121.223 -0.227 0.000 2.492 88 L HA 0.120 4.460 4.340 0.000 0.000 0.223 88 L C 0.871 177.573 176.870 -0.280 0.000 1.132 88 L CA 0.104 54.819 54.840 -0.208 0.000 0.850 88 L CB -0.348 41.608 42.059 -0.171 0.000 0.966 88 L HN 0.282 nan 8.230 nan 0.000 0.454 89 Q N 0.378 119.914 119.800 -0.440 0.000 2.421 89 Q HA -0.020 4.320 4.340 0.000 0.000 0.255 89 Q C 0.737 176.604 176.000 -0.221 0.000 1.013 89 Q CA 0.357 55.909 55.803 -0.417 0.000 0.895 89 Q CB 0.983 29.349 28.738 -0.620 0.000 1.271 89 Q HN 0.058 nan 8.270 nan 0.000 0.460 90 K N 0.481 120.786 120.400 -0.158 0.000 2.137 90 K HA -0.018 4.302 4.320 0.000 0.000 0.202 90 K C -0.014 176.558 176.600 -0.047 0.000 1.052 90 K CA 0.782 57.020 56.287 -0.081 0.000 0.961 90 K CB 0.567 33.033 32.500 -0.057 0.000 0.741 90 K HN 0.430 nan 8.250 nan 0.000 0.452 91 E N -0.268 119.895 120.200 -0.062 0.000 2.191 91 E HA 0.017 4.367 4.350 0.000 0.000 0.278 91 E C -1.123 175.475 176.600 -0.003 0.000 0.972 91 E CA -0.760 55.641 56.400 0.002 0.000 0.804 91 E CB 0.695 30.397 29.700 0.003 0.000 1.110 91 E HN 0.078 nan 8.360 nan 0.000 0.394 92 W N 3.053 124.324 121.300 -0.048 0.000 2.391 92 W HA -0.042 4.618 4.660 0.000 0.000 0.339 92 W C -0.226 176.261 176.519 -0.053 0.000 1.252 92 W CA 0.452 57.776 57.345 -0.033 0.000 1.304 92 W CB 0.420 29.904 29.460 0.040 0.000 1.179 92 W HN 0.141 nan 8.180 nan 0.000 0.567 93 K N 4.476 124.159 120.400 -1.195 0.000 2.206 93 K HA 0.212 4.532 4.320 0.000 0.000 0.264 93 K C -0.551 175.102 176.600 -1.580 0.000 0.967 93 K CA -0.599 55.044 56.287 -1.073 0.000 0.844 93 K CB 1.024 33.191 32.500 -0.555 0.000 1.099 93 K HN 0.364 nan 8.250 nan 0.000 0.441 94 E N 0.594 120.111 120.200 -1.137 0.000 2.437 94 E HA -0.037 4.314 4.350 0.000 0.000 0.263 94 E C 0.627 177.010 176.600 -0.362 0.000 1.030 94 E CA 0.587 56.550 56.400 -0.729 0.000 0.934 94 E CB 0.391 29.948 29.700 -0.238 0.000 0.943 94 E HN 0.538 nan 8.360 nan 0.000 0.444 95 T N 2.147 116.618 114.554 -0.137 0.000 2.833 95 T HA -0.161 4.189 4.350 0.000 0.000 0.269 95 T C 1.626 176.337 174.700 0.019 0.000 1.054 95 T CA 0.849 62.965 62.100 0.027 0.000 1.135 95 T CB -0.124 68.903 68.868 0.264 0.000 0.869 95 T HN 0.349 nan 8.240 nan 0.000 0.466 96 L N 1.086 122.326 121.223 0.029 0.000 2.131 96 L HA -0.021 4.319 4.340 0.000 0.000 0.210 96 L C 2.066 178.878 176.870 -0.098 0.000 1.092 96 L CA 1.773 56.574 54.840 -0.065 0.000 0.759 96 L CB -0.384 41.677 42.059 0.003 0.000 0.903 96 L HN 0.086 nan 8.230 nan 0.000 0.435 97 K N -1.201 119.173 120.400 -0.043 0.000 2.062 97 K HA -0.059 4.261 4.320 0.000 0.000 0.205 97 K C 1.926 178.550 176.600 0.040 0.000 1.051 97 K CA 1.421 57.713 56.287 0.009 0.000 0.941 97 K CB -0.268 32.252 32.500 0.034 0.000 0.719 97 K HN 0.239 nan 8.250 nan 0.000 0.440 98 V N 2.063 122.030 119.914 0.089 0.000 2.332 98 V HA -0.251 3.870 4.120 0.000 0.000 0.248 98 V C 2.228 178.403 176.094 0.134 0.000 1.055 98 V CA 1.606 64.022 62.300 0.194 0.000 1.038 98 V CB -0.489 31.450 31.823 0.193 0.000 0.651 98 V HN 0.256 nan 8.190 nan 0.000 0.450 99 L N -0.475 120.732 121.223 -0.028 0.000 2.017 99 L HA -0.176 4.164 4.340 0.000 0.000 0.208 99 L C 2.770 179.596 176.870 -0.074 0.000 1.073 99 L CA 1.941 56.690 54.840 -0.152 0.000 0.745 99 L CB -0.600 41.092 42.059 -0.613 0.000 0.894 99 L HN 0.224 nan 8.230 nan 0.000 0.432 100 R N -0.827 119.614 120.500 -0.098 0.000 2.091 100 R HA -0.261 4.079 4.340 0.000 0.000 0.238 100 R C 2.369 178.665 176.300 -0.008 0.000 1.136 100 R CA 1.927 58.079 56.100 0.087 0.000 0.959 100 R CB -0.331 30.015 30.300 0.077 0.000 0.856 100 R HN 0.370 nan 8.270 nan 0.000 0.437 101 H N -0.128 118.792 119.070 -0.251 0.000 2.251 101 H HA -0.182 4.374 4.556 0.000 0.000 0.294 101 H C 1.984 177.035 175.328 -0.462 0.000 1.078 101 H CA 2.502 58.227 56.048 -0.538 0.000 1.246 101 H CB -0.300 28.794 29.762 -1.114 0.000 1.358 101 H HN 0.336 nan 8.280 nan 0.000 0.488 102 H N -0.799 118.188 119.070 -0.138 0.000 2.422 102 H HA -0.131 4.426 4.556 0.000 0.000 0.298 102 H C 2.215 177.505 175.328 -0.063 0.000 1.098 102 H CA 1.520 57.511 56.048 -0.095 0.000 1.315 102 H CB -0.009 29.760 29.762 0.013 0.000 1.382 102 H HN 0.430 nan 8.280 nan 0.000 0.523 103 Q N 1.264 121.115 119.800 0.084 0.000 2.079 103 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 103 Q C 1.942 177.927 176.000 -0.026 0.000 0.974 103 Q CA 1.384 57.243 55.803 0.093 0.000 0.840 103 Q CB 0.095 28.965 28.738 0.219 0.000 0.898 103 Q HN 0.524 nan 8.270 nan 0.000 0.430 104 E N -0.121 120.013 120.200 -0.111 0.000 2.107 104 E HA -0.163 4.187 4.350 0.000 0.000 0.191 104 E C 1.742 178.219 176.600 -0.205 0.000 0.982 104 E CA 0.960 57.267 56.400 -0.155 0.000 0.809 104 E CB -0.122 29.465 29.700 -0.190 0.000 0.756 104 E HN 0.297 nan 8.360 nan 0.000 0.459 105 K N 1.187 121.396 120.400 -0.319 0.000 2.209 105 K HA -0.125 4.195 4.320 0.000 0.000 0.204 105 K C 1.949 178.463 176.600 -0.144 0.000 1.048 105 K CA 0.764 56.873 56.287 -0.296 0.000 0.940 105 K CB 0.073 32.311 32.500 -0.437 0.000 0.729 105 K HN 0.112 nan 8.250 nan 0.000 0.451 106 L N 0.842 122.012 121.223 -0.089 0.000 2.131 106 L HA -0.053 4.287 4.340 0.000 0.000 0.206 106 L C 1.013 177.863 176.870 -0.033 0.000 1.087 106 L CA 0.903 55.725 54.840 -0.030 0.000 0.767 106 L CB -0.148 41.918 42.059 0.012 0.000 0.917 106 L HN 0.202 nan 8.230 nan 0.000 0.441 107 E N 0.648 120.820 120.200 -0.047 0.000 2.441 107 E HA 0.229 4.580 4.350 0.000 0.000 0.210 107 E C 0.083 176.655 176.600 -0.048 0.000 1.306 107 E CA -0.216 56.160 56.400 -0.040 0.000 1.307 107 E CB 0.033 29.707 29.700 -0.042 0.000 1.297 107 E HN 0.364 nan 8.360 nan 0.000 0.440 149 P HA 0.279 nan 4.420 nan 0.000 0.268 149 P C -0.586 176.756 177.300 0.070 0.000 1.205 149 P CA -0.148 62.989 63.100 0.063 0.000 0.771 149 P CB 0.514 32.257 31.700 0.072 0.000 0.858 150 K N 1.620 122.070 120.400 0.083 0.000 2.234 150 K HA 0.305 4.625 4.320 0.000 0.000 0.282 150 K C -0.537 176.134 176.600 0.118 0.000 1.039 150 K CA -0.678 55.661 56.287 0.087 0.000 0.928 150 K CB 0.925 33.479 32.500 0.090 0.000 1.039 150 K HN 0.202 nan 8.250 nan 0.000 0.470 151 V N 4.623 124.629 119.914 0.154 0.000 2.546 151 V HA 0.227 4.347 4.120 0.000 0.000 0.284 151 V C 0.126 176.355 176.094 0.225 0.000 1.050 151 V CA -0.342 62.075 62.300 0.193 0.000 0.981 151 V CB 1.018 32.987 31.823 0.244 0.000 0.990 151 V HN 0.649 nan 8.190 nan 0.000 0.474 152 K N 3.583 124.082 120.400 0.166 0.000 2.426 152 K HA 0.543 4.863 4.320 0.000 0.000 0.251 152 K C -1.147 175.516 176.600 0.106 0.000 0.941 152 K CA -1.041 55.336 56.287 0.150 0.000 0.808 152 K CB 2.924 35.482 32.500 0.097 0.000 1.265 152 K HN 0.465 nan 8.250 nan 0.000 0.432 153 L N 2.653 123.931 121.223 0.092 0.000 2.331 153 L HA 0.303 4.643 4.340 0.000 0.000 0.278 153 L C -0.587 176.288 176.870 0.008 0.000 1.106 153 L CA -0.153 54.719 54.840 0.053 0.000 0.824 153 L CB 0.415 42.514 42.059 0.066 0.000 1.142 153 L HN 0.516 nan 8.230 nan 0.000 0.443 154 L N 6.592 127.794 121.223 -0.035 0.000 2.282 154 L HA 0.596 4.937 4.340 0.000 0.000 0.288 154 L C -0.792 176.008 176.870 -0.115 0.000 1.033 154 L CA -0.418 54.348 54.840 -0.124 0.000 0.807 154 L CB 0.892 42.773 42.059 -0.297 0.000 1.209 154 L HN 1.027 nan 8.230 nan 0.000 0.423 155 C N 1.774 120.999 119.300 -0.125 0.000 3.332 155 C HA 0.870 5.330 4.460 0.000 0.000 0.329 155 C C 0.398 175.301 174.990 -0.146 0.000 1.434 155 C CA -0.461 58.486 59.018 -0.119 0.000 1.314 155 C CB 0.917 28.585 27.740 -0.119 0.000 1.664 155 C HN 0.877 nan 8.230 nan 0.000 0.457 156 G N -0.321 108.394 108.800 -0.143 0.000 2.557 156 G HA2 0.598 4.558 3.960 0.000 0.000 0.302 156 G HA3 0.598 4.558 3.960 0.000 0.000 0.302 156 G C 0.908 175.687 174.900 -0.202 0.000 1.311 156 G CA -0.077 44.928 45.100 -0.158 0.000 1.030 156 G HN 1.801 nan 8.290 nan 0.000 0.509 157 A N -0.600 122.098 122.820 -0.203 0.000 1.930 157 A HA -0.027 4.293 4.320 0.000 0.000 0.217 157 A C 1.976 179.381 177.584 -0.298 0.000 1.175 157 A CA 2.126 54.012 52.037 -0.251 0.000 0.627 157 A CB -0.509 18.368 19.000 -0.205 0.000 0.815 157 A HN 0.544 nan 8.150 nan 0.000 0.443 158 D N -0.115 120.153 120.400 -0.220 0.000 2.127 158 D HA -0.201 4.439 4.640 0.000 0.000 0.190 158 D C 1.905 178.070 176.300 -0.224 0.000 1.000 158 D CA 1.575 55.460 54.000 -0.191 0.000 0.839 158 D CB -0.528 40.203 40.800 -0.115 0.000 0.955 158 D HN 0.426 nan 8.370 nan 0.000 0.446 159 L N 0.169 121.271 121.223 -0.202 0.000 2.012 159 L HA -0.193 4.147 4.340 0.000 0.000 0.210 159 L C 2.378 178.909 176.870 -0.566 0.000 1.073 159 L CA 1.050 55.775 54.840 -0.192 0.000 0.748 159 L CB -0.258 41.737 42.059 -0.107 0.000 0.891 159 L HN 0.053 nan 8.230 nan 0.000 0.431 160 L N 0.134 120.939 121.223 -0.698 0.000 1.990 160 L HA -0.287 4.053 4.340 0.000 0.000 0.213 160 L C 2.283 178.468 176.870 -1.142 0.000 1.072 160 L CA 2.089 56.299 54.840 -1.049 0.000 0.755 160 L CB -0.706 40.963 42.059 -0.650 0.000 0.889 160 L HN 0.305 nan 8.230 nan 0.000 0.432 161 E N -0.741 118.838 120.200 -1.034 0.000 2.204 161 E HA -0.165 4.185 4.350 0.000 0.000 0.194 161 E C 2.100 178.422 176.600 -0.464 0.000 0.989 161 E CA 1.095 56.747 56.400 -1.248 0.000 0.824 161 E CB -0.165 29.045 29.700 -0.816 0.000 0.756 161 E HN 0.738 nan 8.360 nan 0.000 0.477 162 S N -0.140 115.418 115.700 -0.237 0.000 2.547 162 S HA -0.049 4.421 4.470 0.000 0.000 0.235 162 S C 1.539 176.320 174.600 0.302 0.000 0.980 162 S CA 0.211 58.477 58.200 0.110 0.000 0.941 162 S CB -0.562 62.798 63.200 0.266 0.000 0.763 162 S HN 0.284 nan 8.310 nan 0.000 0.532 163 F N 1.261 121.128 119.950 -0.138 0.000 2.408 163 F HA -0.001 4.527 4.527 0.000 0.000 0.300 163 F C 2.570 178.451 175.800 0.135 0.000 1.090 163 F CA 0.373 58.231 58.000 -0.238 0.000 1.427 163 F CB -0.073 38.814 39.000 -0.189 0.000 1.070 163 F HN 0.439 nan 8.300 nan 0.000 0.549 164 A N -0.251 122.832 122.820 0.439 0.000 2.238 164 A HA 0.163 4.483 4.320 0.000 0.000 0.210 164 A C 0.741 178.471 177.584 0.244 0.000 1.179 164 A CA 0.023 52.264 52.037 0.339 0.000 0.827 164 A CB -0.416 18.827 19.000 0.405 0.000 0.856 164 A HN -0.016 nan 8.150 nan 0.000 0.488 165 V N 2.236 122.306 119.914 0.261 0.000 2.529 165 V HA 0.108 4.228 4.120 0.000 0.000 0.292 165 V C -2.278 173.923 176.094 0.179 0.000 1.028 165 V CA -1.102 61.315 62.300 0.194 0.000 1.074 165 V CB 0.442 32.377 31.823 0.187 0.000 0.958 165 V HN 0.240 nan 8.190 nan 0.000 0.481 166 P HA 0.069 nan 4.420 nan 0.000 0.260 166 P C 0.479 177.825 177.300 0.078 0.000 1.185 166 P CA 0.578 63.732 63.100 0.090 0.000 0.763 166 P CB 0.077 31.812 31.700 0.059 0.000 0.776 167 N N 0.519 119.270 118.700 0.086 0.000 2.936 167 N HA -0.196 4.544 4.740 0.000 0.000 0.236 167 N C 0.720 176.264 175.510 0.057 0.000 0.930 167 N CA 0.625 53.712 53.050 0.062 0.000 0.966 167 N CB -1.549 36.950 38.487 0.021 0.000 1.090 167 N HN 0.285 nan 8.380 nan 0.000 0.592 168 L N -0.910 120.379 121.223 0.110 0.000 2.093 168 L HA 0.076 4.416 4.340 0.000 0.000 0.208 168 L C 0.161 176.999 176.870 -0.053 0.000 1.085 168 L CA 1.637 56.507 54.840 0.048 0.000 0.755 168 L CB 0.009 42.188 42.059 0.200 0.000 0.904 168 L HN 0.299 nan 8.230 nan 0.000 0.435 169 W N -0.328 121.030 121.300 0.097 0.000 2.883 169 W HA 0.438 5.098 4.660 0.000 0.000 0.335 169 W C -0.180 176.358 176.519 0.031 0.000 1.083 169 W CA -0.997 56.396 57.345 0.081 0.000 1.233 169 W CB 0.824 30.294 29.460 0.017 0.000 1.412 169 W HN -0.373 nan 8.180 nan 0.000 0.490 170 K N 1.169 121.710 120.400 0.235 0.000 2.350 170 K HA 0.088 4.408 4.320 0.000 0.000 0.279 170 K C 1.323 177.989 176.600 0.110 0.000 1.027 170 K CA 0.300 56.672 56.287 0.142 0.000 0.969 170 K CB 1.196 33.763 32.500 0.112 0.000 0.954 170 K HN 0.603 nan 8.250 nan 0.000 0.474 171 S N 2.423 118.163 115.700 0.067 0.000 2.399 171 S HA -0.172 4.298 4.470 0.000 0.000 0.231 171 S C 1.212 175.813 174.600 0.002 0.000 1.022 171 S CA 1.263 59.474 58.200 0.018 0.000 0.983 171 S CB -0.124 63.089 63.200 0.021 0.000 0.803 171 S HN 0.607 nan 8.310 nan 0.000 0.480 172 E N 1.872 122.088 120.200 0.027 0.000 2.150 172 E HA -0.030 4.321 4.350 0.000 0.000 0.193 172 E C 1.619 178.232 176.600 0.021 0.000 0.985 172 E CA 1.289 57.704 56.400 0.024 0.000 0.814 172 E CB -0.562 29.160 29.700 0.036 0.000 0.752 172 E HN 0.535 nan 8.360 nan 0.000 0.466 173 D N 0.343 120.769 120.400 0.042 0.000 2.097 173 D HA -0.102 4.538 4.640 0.000 0.000 0.195 173 D C 1.879 178.167 176.300 -0.020 0.000 0.989 173 D CA 0.833 54.870 54.000 0.062 0.000 0.827 173 D CB -0.197 40.697 40.800 0.157 0.000 0.966 173 D HN 0.147 nan 8.370 nan 0.000 0.456 174 I N 0.663 121.148 120.570 -0.142 0.000 2.163 174 I HA -0.285 3.885 4.170 0.000 0.000 0.243 174 I C 2.166 178.160 176.117 -0.205 0.000 1.085 174 I CA 1.245 62.301 61.300 -0.407 0.000 1.347 174 I CB -0.419 37.230 38.000 -0.584 0.000 1.044 174 I HN 0.029 nan 8.210 nan 0.000 0.408 175 T N -0.053 114.435 114.554 -0.110 0.000 2.788 175 T HA -0.213 4.137 4.350 0.000 0.000 0.268 175 T C 1.841 176.477 174.700 -0.107 0.000 1.044 175 T CA 1.261 63.309 62.100 -0.086 0.000 1.139 175 T CB -0.220 68.632 68.868 -0.026 0.000 0.867 175 T HN 0.438 nan 8.240 nan 0.000 0.454 176 Q N 0.026 119.810 119.800 -0.027 0.000 2.137 176 Q HA 0.116 4.456 4.340 0.000 0.000 0.198 176 Q C 2.359 178.443 176.000 0.141 0.000 0.960 176 Q CA 0.757 56.587 55.803 0.045 0.000 0.847 176 Q CB -0.229 28.568 28.738 0.099 0.000 0.915 176 Q HN 0.511 nan 8.270 nan 0.000 0.448 177 I N 0.677 121.302 120.570 0.091 0.000 2.099 177 I HA -0.263 3.907 4.170 0.000 0.000 0.239 177 I C 2.443 178.654 176.117 0.157 0.000 1.066 177 I CA 1.473 62.856 61.300 0.138 0.000 1.324 177 I CB -0.607 37.436 38.000 0.072 0.000 1.037 177 I HN 0.154 nan 8.210 nan 0.000 0.401 178 V N -0.928 119.009 119.914 0.039 0.000 2.667 178 V HA -0.053 4.067 4.120 0.000 0.000 0.252 178 V C 2.409 178.439 176.094 -0.106 0.000 1.065 178 V CA 1.459 63.767 62.300 0.013 0.000 1.083 178 V CB -1.033 30.810 31.823 0.034 0.000 0.692 178 V HN 0.336 nan 8.190 nan 0.000 0.468 179 A N 1.043 123.682 122.820 -0.303 0.000 1.878 179 A HA 0.005 4.326 4.320 0.000 0.000 0.213 179 A C 2.012 179.514 177.584 -0.136 0.000 1.192 179 A CA 1.509 53.288 52.037 -0.430 0.000 0.619 179 A CB -0.577 18.029 19.000 -0.658 0.000 0.837 179 A HN 0.580 nan 8.150 nan 0.000 0.446 180 N N -2.038 116.621 118.700 -0.068 0.000 2.392 180 N HA 0.101 4.841 4.740 0.000 0.000 0.177 180 N C 0.637 175.868 175.510 -0.465 0.000 1.066 180 N CA 0.931 53.851 53.050 -0.217 0.000 0.895 180 N CB 0.031 38.372 38.487 -0.244 0.000 0.988 180 N HN 0.638 nan 8.380 nan 0.000 0.457 181 Y N -0.403 119.903 120.300 0.009 0.000 3.183 181 Y HA 0.521 5.071 4.550 0.000 0.000 0.200 181 Y C 1.320 177.248 175.900 0.047 0.000 0.912 181 Y CA 0.206 58.328 58.100 0.038 0.000 1.642 181 Y CB 0.123 38.612 38.460 0.049 0.000 1.447 181 Y HN -0.025 nan 8.280 nan 0.000 0.421 182 G N 0.151 109.090 108.800 0.233 0.000 2.317 182 G HA2 0.272 4.232 3.960 0.000 0.000 0.445 182 G HA3 0.272 4.232 3.960 0.000 0.000 0.445 182 G C -2.213 172.761 174.900 0.124 0.000 1.486 182 G CA -1.040 44.146 45.100 0.143 0.000 0.991 182 G HN 0.177 nan 8.290 nan 0.000 0.660 183 L N 0.548 121.819 121.223 0.080 0.000 2.409 183 L HA 0.659 4.999 4.340 0.000 0.000 0.272 183 L C -0.283 176.607 176.870 0.033 0.000 0.980 183 L CA -0.883 53.983 54.840 0.044 0.000 0.826 183 L CB 2.039 44.107 42.059 0.016 0.000 1.268 183 L HN 0.518 nan 8.230 nan 0.000 0.407 184 I N 3.201 123.775 120.570 0.006 0.000 2.390 184 I HA 0.218 4.388 4.170 0.000 0.000 0.283 184 I C -0.486 175.574 176.117 -0.095 0.000 1.016 184 I CA -0.335 60.952 61.300 -0.022 0.000 1.151 184 I CB 1.555 39.539 38.000 -0.026 0.000 1.293 184 I HN 0.515 nan 8.210 nan 0.000 0.458 185 C N 8.074 127.301 119.300 -0.123 0.000 2.239 185 C HA 0.564 5.024 4.460 0.000 0.000 0.325 185 C C 0.196 175.079 174.990 -0.178 0.000 1.231 185 C CA -0.284 58.640 59.018 -0.156 0.000 1.652 185 C CB 0.012 27.656 27.740 -0.160 0.000 2.284 185 C HN 0.531 nan 8.230 nan 0.000 0.499 186 V N 6.707 126.517 119.914 -0.173 0.000 2.407 186 V HA 0.706 4.826 4.120 0.000 0.000 0.278 186 V C 0.502 176.491 176.094 -0.175 0.000 1.037 186 V CA 0.274 62.468 62.300 -0.176 0.000 0.900 186 V CB 1.493 33.229 31.823 -0.144 0.000 0.983 186 V HN 1.002 nan 8.190 nan 0.000 0.459 187 T N 4.012 118.447 114.554 -0.199 0.000 2.840 187 T HA 0.370 4.721 4.350 0.000 0.000 0.317 187 T C 0.570 175.131 174.700 -0.232 0.000 1.401 187 T CA -0.601 61.383 62.100 -0.193 0.000 1.028 187 T CB 1.701 70.463 68.868 -0.177 0.000 1.317 187 T HN 0.596 nan 8.240 nan 0.000 0.495 188 R N 0.998 121.382 120.500 -0.193 0.000 2.161 188 R HA 0.310 4.650 4.340 0.000 0.000 0.213 188 R C 1.084 177.275 176.300 -0.181 0.000 1.055 188 R CA 0.776 56.756 56.100 -0.200 0.000 0.996 188 R CB 0.116 30.339 30.300 -0.129 0.000 0.901 188 R HN 0.506 nan 8.270 nan 0.000 0.456 189 A N 0.888 123.622 122.820 -0.143 0.000 3.157 189 A HA 0.334 4.654 4.320 0.000 0.000 0.276 189 A C 1.188 178.709 177.584 -0.104 0.000 1.524 189 A CA -0.220 51.755 52.037 -0.103 0.000 1.236 189 A CB -0.052 18.901 19.000 -0.078 0.000 1.173 189 A HN 0.344 nan 8.150 nan 0.000 0.595 190 G N 1.157 109.875 108.800 -0.136 0.000 2.459 190 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 190 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 190 G C 1.413 176.289 174.900 -0.040 0.000 1.183 190 G CA 1.309 46.338 45.100 -0.117 0.000 0.776 190 G HN 0.646 nan 8.290 nan 0.000 0.552 191 N N 0.704 119.396 118.700 -0.013 0.000 2.166 191 N HA -0.077 4.663 4.740 0.000 0.000 0.186 191 N C 1.756 177.290 175.510 0.041 0.000 1.019 191 N CA 1.679 54.744 53.050 0.024 0.000 0.856 191 N CB -0.204 38.300 38.487 0.029 0.000 0.993 191 N HN 0.353 nan 8.380 nan 0.000 0.426 192 D N -0.497 119.918 120.400 0.024 0.000 2.117 192 D HA -0.083 4.557 4.640 0.000 0.000 0.197 192 D C 1.875 178.225 176.300 0.083 0.000 0.987 192 D CA 1.397 55.427 54.000 0.050 0.000 0.829 192 D CB -0.240 40.568 40.800 0.014 0.000 0.961 192 D HN 0.408 nan 8.370 nan 0.000 0.460 193 A N 0.582 123.418 122.820 0.026 0.000 1.902 193 A HA -0.242 4.078 4.320 0.000 0.000 0.217 193 A C 2.063 179.724 177.584 0.129 0.000 1.181 193 A CA 1.302 53.359 52.037 0.034 0.000 0.623 193 A CB -0.492 18.479 19.000 -0.049 0.000 0.818 193 A HN 0.178 nan 8.150 nan 0.000 0.443 194 Q N -0.648 119.214 119.800 0.103 0.000 2.119 194 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 194 Q C 2.168 178.301 176.000 0.221 0.000 0.972 194 Q CA 1.574 57.464 55.803 0.146 0.000 0.847 194 Q CB -0.223 28.579 28.738 0.107 0.000 0.903 194 Q HN 0.754 nan 8.270 nan 0.000 0.433 195 K N 0.452 120.971 120.400 0.199 0.000 2.057 195 K HA -0.166 4.154 4.320 0.000 0.000 0.207 195 K C 1.917 178.678 176.600 0.269 0.000 1.049 195 K CA 0.959 57.390 56.287 0.240 0.000 0.931 195 K CB -0.179 32.423 32.500 0.170 0.000 0.714 195 K HN 0.066 nan 8.250 nan 0.000 0.440 196 F N 1.595 121.608 119.950 0.104 0.000 2.134 196 F HA -0.160 4.367 4.527 0.000 0.000 0.299 196 F C 1.792 177.646 175.800 0.090 0.000 1.097 196 F CA 1.406 59.447 58.000 0.069 0.000 1.264 196 F CB -0.038 38.972 39.000 0.017 0.000 1.001 196 F HN -0.018 nan 8.300 nan 0.000 0.479 197 I N -0.870 119.856 120.570 0.260 0.000 2.252 197 I HA -0.316 3.854 4.170 0.000 0.000 0.245 197 I C 2.283 178.526 176.117 0.209 0.000 1.102 197 I CA 1.524 62.948 61.300 0.207 0.000 1.385 197 I CB -0.723 37.414 38.000 0.229 0.000 1.064 197 I HN 0.258 nan 8.210 nan 0.000 0.414 198 Y N 2.140 122.550 120.300 0.184 0.000 2.207 198 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 198 Y C 2.106 177.979 175.900 -0.045 0.000 1.156 198 Y CA 1.577 59.764 58.100 0.145 0.000 1.182 198 Y CB -0.365 38.129 38.460 0.058 0.000 0.979 198 Y HN 0.212 nan 8.280 nan 0.000 0.521 199 E N -0.104 119.857 120.200 -0.399 0.000 2.511 199 E HA -0.002 4.349 4.350 0.000 0.000 0.196 199 E C 0.218 176.569 176.600 -0.415 0.000 1.066 199 E CA 0.492 56.583 56.400 -0.516 0.000 0.871 199 E CB 0.065 29.588 29.700 -0.295 0.000 0.863 199 E HN 0.197 nan 8.360 nan 0.000 0.520 200 S N 0.475 115.982 115.700 -0.321 0.000 2.498 200 S HA 0.123 4.594 4.470 0.000 0.000 0.317 200 S C 0.154 174.711 174.600 -0.072 0.000 1.090 200 S CA -0.780 57.290 58.200 -0.216 0.000 1.089 200 S CB 1.394 64.456 63.200 -0.231 0.000 0.997 200 S HN -0.146 nan 8.310 nan 0.000 0.470 201 D N 3.542 123.900 120.400 -0.069 0.000 2.104 201 D HA -0.116 4.524 4.640 0.000 0.000 0.194 201 D C 2.032 178.383 176.300 0.085 0.000 0.994 201 D CA 1.326 55.331 54.000 0.008 0.000 0.830 201 D CB -0.182 40.602 40.800 -0.025 0.000 0.959 201 D HN 0.421 nan 8.370 nan 0.000 0.452 202 V N 0.781 120.735 119.914 0.067 0.000 2.233 202 V HA -0.248 3.872 4.120 0.000 0.000 0.247 202 V C 2.631 178.837 176.094 0.187 0.000 1.050 202 V CA 1.372 63.749 62.300 0.128 0.000 1.010 202 V CB -0.614 31.258 31.823 0.082 0.000 0.637 202 V HN 0.227 nan 8.190 nan 0.000 0.444 203 L N -0.934 120.375 121.223 0.144 0.000 2.042 203 L HA -0.233 4.107 4.340 0.000 0.000 0.210 203 L C 2.470 179.421 176.870 0.135 0.000 1.076 203 L CA 2.144 57.080 54.840 0.160 0.000 0.749 203 L CB -0.686 41.472 42.059 0.164 0.000 0.893 203 L HN 0.581 nan 8.230 nan 0.000 0.432 204 W N 2.147 123.440 121.300 -0.012 0.000 2.358 204 W HA -0.257 4.403 4.660 0.000 0.000 0.303 204 W C 2.476 178.966 176.519 -0.048 0.000 1.208 204 W CA 1.935 59.265 57.345 -0.024 0.000 1.274 204 W CB -0.136 29.289 29.460 -0.059 0.000 1.138 204 W HN 0.177 nan 8.180 nan 0.000 0.515 205 K N -0.450 119.944 120.400 -0.009 0.000 2.074 205 K HA -0.234 4.086 4.320 0.000 0.000 0.209 205 K C 1.409 177.721 176.600 -0.481 0.000 1.048 205 K CA 1.747 57.888 56.287 -0.243 0.000 0.926 205 K CB -0.588 31.745 32.500 -0.279 0.000 0.713 205 K HN 0.175 nan 8.250 nan 0.000 0.444 206 H N 0.055 119.070 119.070 -0.091 0.000 2.505 206 H HA 0.083 4.639 4.556 0.000 0.000 0.289 206 H C 1.271 176.511 175.328 -0.148 0.000 1.052 206 H CA 0.177 56.169 56.048 -0.093 0.000 1.156 206 H CB 0.386 30.129 29.762 -0.032 0.000 1.507 206 H HN 0.345 nan 8.280 nan 0.000 0.548 207 R N 0.893 121.273 120.500 -0.199 0.000 2.226 207 R HA -0.145 4.195 4.340 0.000 0.000 0.246 207 R C 1.726 177.886 176.300 -0.233 0.000 1.161 207 R CA 1.701 57.650 56.100 -0.252 0.000 0.997 207 R CB -0.562 29.437 30.300 -0.501 0.000 0.870 207 R HN 0.152 nan 8.270 nan 0.000 0.465 208 S N -0.109 115.475 115.700 -0.193 0.000 2.474 208 S HA -0.108 4.362 4.470 0.000 0.000 0.235 208 S C 1.431 175.945 174.600 -0.142 0.000 0.997 208 S CA 0.991 59.108 58.200 -0.138 0.000 0.949 208 S CB -0.348 62.810 63.200 -0.070 0.000 0.766 208 S HN 0.568 nan 8.310 nan 0.000 0.517 209 N N 0.299 118.933 118.700 -0.111 0.000 2.235 209 N HA 0.306 5.046 4.740 0.000 0.000 0.209 209 N C -0.795 174.602 175.510 -0.188 0.000 1.122 209 N CA -0.050 52.957 53.050 -0.072 0.000 0.845 209 N CB 0.284 38.795 38.487 0.040 0.000 1.004 209 N HN 0.441 nan 8.380 nan 0.000 0.499 210 I N 1.108 121.472 120.570 -0.343 0.000 2.436 210 I HA 0.273 4.443 4.170 0.000 0.000 0.289 210 I C -0.777 175.049 176.117 -0.484 0.000 1.010 210 I CA -0.713 60.417 61.300 -0.283 0.000 1.098 210 I CB 1.586 39.518 38.000 -0.112 0.000 1.266 210 I HN -0.014 nan 8.210 nan 0.000 0.434 211 H N 5.624 124.662 119.070 -0.052 0.000 2.646 211 H HA 0.365 4.921 4.556 0.000 0.000 0.328 211 H C -0.818 174.368 175.328 -0.236 0.000 0.998 211 H CA -0.657 55.319 56.048 -0.120 0.000 1.225 211 H CB 2.487 32.184 29.762 -0.108 0.000 1.457 211 H HN 0.214 nan 8.280 nan 0.000 0.505 212 V N 4.571 124.405 119.914 -0.134 0.000 2.406 212 V HA 0.093 4.214 4.120 0.000 0.000 0.272 212 V C 0.383 176.293 176.094 -0.308 0.000 1.043 212 V CA -0.555 61.639 62.300 -0.177 0.000 0.915 212 V CB 1.345 33.106 31.823 -0.103 0.000 0.988 212 V HN 0.440 nan 8.190 nan 0.000 0.466 213 V N 5.677 125.384 119.914 -0.346 0.000 2.370 213 V HA 0.367 4.487 4.120 0.000 0.000 0.283 213 V C 0.265 176.187 176.094 -0.287 0.000 1.023 213 V CA -0.943 61.120 62.300 -0.394 0.000 0.857 213 V CB 1.551 33.140 31.823 -0.389 0.000 0.985 213 V HN 0.810 nan 8.190 nan 0.000 0.443 214 N N 3.654 122.182 118.700 -0.288 0.000 2.520 214 N HA 0.126 4.866 4.740 0.000 0.000 0.273 214 N C -0.032 175.139 175.510 -0.565 0.000 1.155 214 N CA 0.006 52.739 53.050 -0.527 0.000 0.967 214 N CB 1.423 39.459 38.487 -0.751 0.000 1.092 214 N HN 0.780 nan 8.380 nan 0.000 0.457 215 E N 2.322 122.172 120.200 -0.583 0.000 2.167 215 E HA 0.105 4.455 4.350 0.000 0.000 0.247 215 E C 0.019 176.384 176.600 -0.393 0.000 0.961 215 E CA -0.531 55.656 56.400 -0.355 0.000 0.797 215 E CB 0.166 29.732 29.700 -0.224 0.000 1.182 215 E HN 0.573 nan 8.360 nan 0.000 0.437 216 W N 3.272 124.577 121.300 0.009 0.000 2.465 216 W HA 0.063 4.723 4.660 0.000 0.000 0.268 216 W C 0.663 177.186 176.519 0.008 0.000 1.242 216 W CA -0.191 57.160 57.345 0.010 0.000 1.248 216 W CB 0.294 29.763 29.460 0.016 0.000 1.118 216 W HN 0.403 nan 8.180 nan 0.000 0.587 217 I N 1.678 122.347 120.570 0.165 0.000 2.313 217 I HA 0.246 4.416 4.170 0.000 0.000 0.286 217 I C 0.610 176.754 176.117 0.045 0.000 1.091 217 I CA -0.924 60.441 61.300 0.107 0.000 1.216 217 I CB -0.061 37.995 38.000 0.094 0.000 1.434 217 I HN -0.205 nan 8.210 nan 0.000 0.487 218 A N 6.304 129.146 122.820 0.037 0.000 2.566 218 A HA 0.134 4.454 4.320 0.000 0.000 0.245 218 A C -0.052 177.530 177.584 -0.004 0.000 1.056 218 A CA 0.432 52.469 52.037 0.001 0.000 0.757 218 A CB -0.186 18.819 19.000 0.008 0.000 0.979 218 A HN 0.720 nan 8.150 nan 0.000 0.508 219 N N 0.910 119.594 118.700 -0.026 0.000 2.225 219 N HA 0.471 5.211 4.740 0.000 0.000 0.298 219 N C -1.328 174.153 175.510 -0.049 0.000 1.076 219 N CA -0.351 52.682 53.050 -0.028 0.000 0.792 219 N CB 2.174 40.645 38.487 -0.027 0.000 1.498 219 N HN 0.735 nan 8.380 nan 0.000 0.474 220 D N 1.336 121.709 120.400 -0.046 0.000 3.216 220 D HA 0.209 4.849 4.640 0.000 0.000 0.348 220 D C -0.893 175.373 176.300 -0.057 0.000 1.407 220 D CA -0.184 53.782 54.000 -0.058 0.000 0.744 220 D CB -0.371 40.403 40.800 -0.044 0.000 1.264 220 D HN 0.416 nan 8.370 nan 0.000 0.543 221 I N 2.017 122.547 120.570 -0.067 0.000 2.191 221 I HA 0.135 4.305 4.170 0.000 0.000 0.289 221 I C 0.785 176.849 176.117 -0.089 0.000 1.141 221 I CA -0.435 60.831 61.300 -0.058 0.000 1.430 221 I CB -0.094 37.884 38.000 -0.037 0.000 1.497 221 I HN 0.222 nan 8.210 nan 0.000 0.636 222 S N 2.043 117.697 115.700 -0.076 0.000 2.585 222 S HA 0.165 4.635 4.470 0.000 0.000 0.273 222 S C 1.204 175.775 174.600 -0.047 0.000 1.339 222 S CA -0.586 57.570 58.200 -0.074 0.000 1.028 222 S CB 1.667 64.831 63.200 -0.061 0.000 0.906 222 S HN 0.457 nan 8.310 nan 0.000 0.528 223 S N 1.869 117.559 115.700 -0.017 0.000 2.383 223 S HA -0.076 4.394 4.470 0.000 0.000 0.227 223 S C 1.977 176.521 174.600 -0.094 0.000 1.026 223 S CA 1.507 59.691 58.200 -0.027 0.000 0.981 223 S CB -0.813 62.395 63.200 0.014 0.000 0.818 223 S HN 0.883 nan 8.310 nan 0.000 0.472 224 T N 2.308 116.820 114.554 -0.070 0.000 2.684 224 T HA -0.126 4.224 4.350 0.000 0.000 0.267 224 T C 1.756 176.410 174.700 -0.077 0.000 1.036 224 T CA 1.334 63.390 62.100 -0.073 0.000 1.148 224 T CB -0.237 68.602 68.868 -0.049 0.000 0.863 224 T HN 0.403 nan 8.240 nan 0.000 0.436 225 K N 0.269 120.631 120.400 -0.063 0.000 2.148 225 K HA 0.021 4.341 4.320 0.000 0.000 0.204 225 K C 2.166 178.727 176.600 -0.065 0.000 1.050 225 K CA 0.774 57.029 56.287 -0.053 0.000 0.942 225 K CB -0.122 32.354 32.500 -0.040 0.000 0.724 225 K HN 0.246 nan 8.250 nan 0.000 0.446 226 I N 1.283 121.801 120.570 -0.086 0.000 2.202 226 I HA -0.230 3.940 4.170 0.000 0.000 0.242 226 I C 2.170 178.193 176.117 -0.156 0.000 1.091 226 I CA 1.442 62.682 61.300 -0.101 0.000 1.368 226 I CB -0.812 37.126 38.000 -0.103 0.000 1.058 226 I HN 0.191 nan 8.210 nan 0.000 0.410 227 R N 0.294 120.648 120.500 -0.243 0.000 2.073 227 R HA -0.202 4.138 4.340 0.000 0.000 0.234 227 R C 2.352 178.590 176.300 -0.103 0.000 1.134 227 R CA 1.516 57.449 56.100 -0.278 0.000 0.952 227 R CB -0.494 29.622 30.300 -0.307 0.000 0.850 227 R HN 0.302 nan 8.270 nan 0.000 0.433 228 R N 1.029 121.484 120.500 -0.075 0.000 2.083 228 R HA -0.150 4.191 4.340 0.000 0.000 0.237 228 R C 2.211 178.496 176.300 -0.025 0.000 1.137 228 R CA 1.750 57.828 56.100 -0.037 0.000 0.951 228 R CB -0.350 29.930 30.300 -0.033 0.000 0.851 228 R HN 0.236 nan 8.270 nan 0.000 0.434 229 A N 0.855 123.656 122.820 -0.032 0.000 1.902 229 A HA -0.123 4.197 4.320 0.000 0.000 0.217 229 A C 2.222 179.803 177.584 -0.005 0.000 1.181 229 A CA 1.453 53.480 52.037 -0.016 0.000 0.623 229 A CB -0.575 18.415 19.000 -0.017 0.000 0.818 229 A HN 0.380 nan 8.150 nan 0.000 0.443 230 L N -1.121 120.098 121.223 -0.007 0.000 2.017 230 L HA -0.194 4.146 4.340 0.000 0.000 0.208 230 L C 2.841 179.732 176.870 0.034 0.000 1.073 230 L CA 1.491 56.347 54.840 0.027 0.000 0.745 230 L CB -0.505 41.594 42.059 0.066 0.000 0.894 230 L HN 0.341 nan 8.230 nan 0.000 0.432 231 R N 0.145 120.664 120.500 0.030 0.000 2.117 231 R HA -0.164 4.176 4.340 0.000 0.000 0.243 231 R C 1.996 178.306 176.300 0.016 0.000 1.143 231 R CA 1.375 57.492 56.100 0.029 0.000 0.968 231 R CB -0.256 30.058 30.300 0.023 0.000 0.863 231 R HN 0.410 nan 8.270 nan 0.000 0.444 232 R N -0.576 119.930 120.500 0.010 0.000 2.334 232 R HA 0.125 4.465 4.340 0.000 0.000 0.220 232 R C 0.839 177.144 176.300 0.007 0.000 0.917 232 R CA 0.472 56.575 56.100 0.007 0.000 1.073 232 R CB 0.691 30.993 30.300 0.003 0.000 1.056 232 R HN 0.330 nan 8.270 nan 0.000 0.506 233 G N 1.585 110.391 108.800 0.009 0.000 2.160 233 G HA2 -0.316 3.644 3.960 0.000 0.000 0.251 233 G HA3 -0.316 3.644 3.960 0.000 0.000 0.251 233 G C -0.152 174.752 174.900 0.007 0.000 1.008 233 G CA 0.003 45.108 45.100 0.008 0.000 0.724 233 G HN 0.373 nan 8.290 nan 0.000 0.514 234 Q N 0.024 119.828 119.800 0.006 0.000 2.260 234 Q HA 0.563 4.903 4.340 0.000 0.000 0.242 234 Q C 0.627 176.630 176.000 0.005 0.000 0.932 234 Q CA -0.055 55.752 55.803 0.007 0.000 0.891 234 Q CB 1.422 30.164 28.738 0.006 0.000 1.222 234 Q HN 0.283 nan 8.270 nan 0.000 0.453 235 S N 1.212 116.916 115.700 0.007 0.000 2.549 235 S HA 0.123 4.594 4.470 0.000 0.000 0.286 235 S C 0.560 175.159 174.600 -0.001 0.000 1.314 235 S CA -0.342 57.858 58.200 0.001 0.000 1.062 235 S CB 0.062 63.267 63.200 0.009 0.000 0.865 235 S HN 0.604 nan 8.310 nan 0.000 0.498 236 I N 1.306 121.865 120.570 -0.018 0.000 3.947 236 I HA 0.496 4.667 4.170 0.000 0.000 0.327 236 I C 0.354 176.441 176.117 -0.051 0.000 1.519 236 I CA -0.851 60.441 61.300 -0.014 0.000 1.122 236 I CB 0.088 38.084 38.000 -0.006 0.000 1.146 236 I HN 0.348 nan 8.210 nan 0.000 0.442 237 R N 1.567 121.993 120.500 -0.124 0.000 2.522 237 R HA 0.044 4.384 4.340 0.000 0.000 0.284 237 R C -0.300 175.803 176.300 -0.328 0.000 1.032 237 R CA 0.864 56.742 56.100 -0.369 0.000 1.049 237 R CB -0.424 29.554 30.300 -0.537 0.000 0.956 237 R HN 0.435 nan 8.270 nan 0.000 0.422 238 Y N 1.030 121.347 120.300 0.027 0.000 4.929 238 Y HA -0.312 4.238 4.550 0.000 0.000 0.252 238 Y C 0.582 176.498 175.900 0.026 0.000 0.950 238 Y CA 0.708 58.824 58.100 0.026 0.000 1.935 238 Y CB -1.753 36.720 38.460 0.022 0.000 1.440 238 Y HN 0.516 nan 8.280 nan 0.000 0.567 239 L N -0.591 120.687 121.223 0.093 0.000 2.575 239 L HA 0.307 4.647 4.340 0.000 0.000 0.228 239 L C 0.757 177.664 176.870 0.062 0.000 1.075 239 L CA 0.485 55.369 54.840 0.073 0.000 0.867 239 L CB 0.791 42.878 42.059 0.046 0.000 1.097 239 L HN 0.122 nan 8.230 nan 0.000 0.485 240 V N -4.787 115.156 119.914 0.049 0.000 3.078 240 V HA 0.638 4.758 4.120 0.000 0.000 0.311 240 V C -2.846 173.273 176.094 0.042 0.000 1.138 240 V CA -2.502 59.832 62.300 0.058 0.000 1.007 240 V CB 1.564 33.423 31.823 0.060 0.000 1.045 240 V HN -0.182 nan 8.190 nan 0.000 0.432 241 P HA 0.245 nan 4.420 nan 0.000 0.268 241 P C -0.122 177.189 177.300 0.019 0.000 1.205 241 P CA 0.206 63.328 63.100 0.035 0.000 0.771 241 P CB 0.503 32.220 31.700 0.028 0.000 0.858 242 D N 1.479 121.883 120.400 0.006 0.000 2.157 242 D HA -0.190 4.450 4.640 0.000 0.000 0.191 242 D C 1.724 178.033 176.300 0.016 0.000 1.004 242 D CA 1.538 55.532 54.000 -0.010 0.000 0.854 242 D CB -0.452 40.345 40.800 -0.005 0.000 0.936 242 D HN 0.358 nan 8.370 nan 0.000 0.446 243 L N -0.148 121.091 121.223 0.027 0.000 2.141 243 L HA -0.123 4.217 4.340 0.000 0.000 0.209 243 L C 2.384 179.303 176.870 0.081 0.000 1.094 243 L CA 0.466 55.334 54.840 0.047 0.000 0.763 243 L CB -0.303 41.772 42.059 0.027 0.000 0.908 243 L HN 0.010 nan 8.230 nan 0.000 0.437 244 V N -0.478 119.475 119.914 0.064 0.000 2.358 244 V HA -0.288 3.832 4.120 0.000 0.000 0.246 244 V C 2.490 178.673 176.094 0.148 0.000 1.047 244 V CA 1.665 64.025 62.300 0.100 0.000 1.035 244 V CB -0.499 31.368 31.823 0.073 0.000 0.658 244 V HN 0.511 nan 8.190 nan 0.000 0.452 245 Q N 0.071 119.923 119.800 0.087 0.000 2.061 245 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 245 Q C 2.245 178.288 176.000 0.071 0.000 0.984 245 Q CA 2.301 58.142 55.803 0.064 0.000 0.846 245 Q CB -0.054 28.684 28.738 0.000 0.000 0.902 245 Q HN 0.723 nan 8.270 nan 0.000 0.421 246 E N -0.737 119.504 120.200 0.068 0.000 2.110 246 E HA -0.202 4.148 4.350 0.000 0.000 0.193 246 E C 1.687 178.337 176.600 0.083 0.000 0.988 246 E CA 1.276 57.708 56.400 0.052 0.000 0.804 246 E CB -0.229 29.498 29.700 0.045 0.000 0.745 246 E HN 0.413 nan 8.360 nan 0.000 0.458 247 Y N 0.920 121.236 120.300 0.027 0.000 2.145 247 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 247 Y C 1.894 177.845 175.900 0.084 0.000 1.145 247 Y CA 1.497 59.642 58.100 0.075 0.000 1.148 247 Y CB -0.081 38.459 38.460 0.133 0.000 0.981 247 Y HN -0.034 nan 8.280 nan 0.000 0.507 248 I N 0.269 120.973 120.570 0.222 0.000 2.208 248 I HA -0.340 3.830 4.170 0.000 0.000 0.245 248 I C 2.199 178.308 176.117 -0.013 0.000 1.097 248 I CA 1.952 63.319 61.300 0.112 0.000 1.363 248 I CB -0.415 37.701 38.000 0.194 0.000 1.051 248 I HN 0.354 nan 8.210 nan 0.000 0.413 249 E N 0.556 120.746 120.200 -0.017 0.000 2.072 249 E HA -0.256 4.094 4.350 0.000 0.000 0.191 249 E C 2.178 178.702 176.600 -0.127 0.000 0.985 249 E CA 1.017 57.386 56.400 -0.052 0.000 0.801 249 E CB -0.090 29.587 29.700 -0.037 0.000 0.750 249 E HN 0.355 nan 8.360 nan 0.000 0.452 250 K N 0.346 120.616 120.400 -0.216 0.000 2.057 250 K HA -0.144 4.176 4.320 0.000 0.000 0.207 250 K C 1.529 177.859 176.600 -0.449 0.000 1.049 250 K CA 1.163 57.235 56.287 -0.357 0.000 0.931 250 K CB 0.070 32.276 32.500 -0.491 0.000 0.714 250 K HN 0.232 nan 8.250 nan 0.000 0.440 251 H N 0.303 119.204 119.070 -0.281 0.000 2.529 251 H HA 0.111 4.667 4.556 0.000 0.000 0.277 251 H C -0.022 175.169 175.328 -0.228 0.000 1.004 251 H CA -0.032 55.851 56.048 -0.275 0.000 1.167 251 H CB 0.032 29.534 29.762 -0.433 0.000 1.445 251 H HN 0.262 nan 8.280 nan 0.000 0.554 252 N N 1.456 120.098 118.700 -0.097 0.000 2.698 252 N HA -0.199 4.541 4.740 0.000 0.000 0.258 252 N C 1.215 176.645 175.510 -0.134 0.000 0.978 252 N CA 0.156 53.158 53.050 -0.080 0.000 0.777 252 N CB -0.989 37.464 38.487 -0.056 0.000 0.907 252 N HN 0.446 nan 8.380 nan 0.000 0.543 253 L N -1.318 119.775 121.223 -0.217 0.000 2.079 253 L HA -0.148 4.192 4.340 0.000 0.000 0.210 253 L C 0.482 177.013 176.870 -0.566 0.000 1.081 253 L CA 1.531 56.082 54.840 -0.482 0.000 0.752 253 L CB -0.195 41.476 42.059 -0.647 0.000 0.896 253 L HN 0.257 nan 8.230 nan 0.000 0.433 254 Y N -0.818 119.447 120.300 -0.059 0.000 2.393 254 Y HA 0.418 4.969 4.550 0.000 0.000 0.341 254 Y C 0.356 176.237 175.900 -0.031 0.000 0.988 254 Y CA -0.612 57.463 58.100 -0.041 0.000 1.078 254 Y CB 1.865 40.311 38.460 -0.025 0.000 1.203 254 Y HN -0.056 nan 8.280 nan 0.000 0.453 255 S N -0.756 115.021 115.700 0.129 0.000 2.672 255 S HA 0.314 4.784 4.470 0.000 0.000 0.271 255 S C 0.105 174.738 174.600 0.055 0.000 1.171 255 S CA -0.665 57.574 58.200 0.065 0.000 0.817 255 S CB 1.120 64.332 63.200 0.020 0.000 1.150 255 S HN 0.411 nan 8.310 nan 0.000 0.478 256 S N 0.676 116.395 115.700 0.031 0.000 2.370 256 S HA -0.104 4.366 4.470 0.000 0.000 0.226 256 S C 1.623 176.234 174.600 0.018 0.000 1.033 256 S CA 1.565 59.778 58.200 0.022 0.000 1.011 256 S CB -0.622 62.585 63.200 0.012 0.000 0.852 256 S HN 0.690 nan 8.310 nan 0.000 0.457 257 E N 1.090 121.297 120.200 0.012 0.000 2.012 257 E HA -0.175 4.175 4.350 0.000 0.000 0.197 257 E C 2.520 179.125 176.600 0.009 0.000 1.007 257 E CA 1.617 58.020 56.400 0.005 0.000 0.816 257 E CB -0.270 29.428 29.700 -0.003 0.000 0.762 257 E HN 0.621 nan 8.360 nan 0.000 0.451 258 S N 0.900 116.606 115.700 0.010 0.000 2.392 258 S HA -0.253 4.217 4.470 0.000 0.000 0.232 258 S C 1.912 176.540 174.600 0.046 0.000 1.041 258 S CA 1.713 59.923 58.200 0.016 0.000 1.026 258 S CB -0.285 62.917 63.200 0.003 0.000 0.845 258 S HN 0.128 nan 8.310 nan 0.000 0.465 259 E N 1.541 121.775 120.200 0.056 0.000 2.204 259 E HA -0.088 4.262 4.350 0.000 0.000 0.195 259 E C 1.499 178.111 176.600 0.020 0.000 0.990 259 E CA 1.186 57.614 56.400 0.046 0.000 0.821 259 E CB -0.521 29.201 29.700 0.037 0.000 0.750 259 E HN 0.568 nan 8.360 nan 0.000 0.477 260 D N -0.063 120.344 120.400 0.013 0.000 2.269 260 D HA -0.049 4.592 4.640 0.000 0.000 0.208 260 D C 0.078 176.375 176.300 -0.004 0.000 0.963 260 D CA 0.227 54.227 54.000 0.001 0.000 0.864 260 D CB 0.021 40.820 40.800 -0.001 0.000 0.936 260 D HN 0.141 nan 8.370 nan 0.000 0.505 261 R N 1.508 122.008 120.500 0.002 0.000 2.500 261 R HA -0.087 4.253 4.340 0.000 0.000 0.281 261 R C 0.716 177.006 176.300 -0.016 0.000 0.953 261 R CA 0.286 56.385 56.100 -0.003 0.000 1.108 261 R CB 0.060 30.363 30.300 0.006 0.000 0.901 261 R HN 0.102 nan 8.270 nan 0.000 0.410 262 N N -1.110 117.575 118.700 -0.024 0.000 2.778 262 N HA -0.202 4.539 4.740 0.000 0.000 0.249 262 N C -0.613 174.867 175.510 -0.050 0.000 1.069 262 N CA 1.307 54.331 53.050 -0.043 0.000 0.831 262 N CB -0.924 37.526 38.487 -0.061 0.000 1.142 262 N HN 0.765 nan 8.380 nan 0.000 0.573 263 A N 0.124 122.923 122.820 -0.036 0.000 2.520 263 A HA 0.459 4.779 4.320 0.000 0.000 0.245 263 A C 1.654 179.214 177.584 -0.040 0.000 1.072 263 A CA 1.311 53.326 52.037 -0.036 0.000 0.761 263 A CB -0.104 18.881 19.000 -0.025 0.000 1.004 263 A HN 1.138 nan 8.150 nan 0.000 0.499 264 G N 1.213 109.985 108.800 -0.046 0.000 2.225 264 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 264 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 264 G C 0.325 175.192 174.900 -0.055 0.000 0.988 264 G CA 0.208 45.281 45.100 -0.045 0.000 0.625 264 G HN 1.451 nan 8.290 nan 0.000 0.527 265 V N 2.358 122.232 119.914 -0.067 0.000 2.649 265 V HA 0.467 4.587 4.120 0.000 0.000 0.292 265 V C 1.177 177.204 176.094 -0.112 0.000 1.055 265 V CA -0.446 61.805 62.300 -0.081 0.000 1.023 265 V CB 1.572 33.346 31.823 -0.082 0.000 0.992 265 V HN 0.318 nan 8.190 nan 0.000 0.480 266 I N 4.357 124.857 120.570 -0.116 0.000 2.416 266 I HA 0.159 4.329 4.170 0.000 0.000 0.288 266 I C 0.150 176.136 176.117 -0.217 0.000 1.051 266 I CA -0.481 60.732 61.300 -0.145 0.000 1.375 266 I CB 1.094 39.024 38.000 -0.117 0.000 1.407 266 I HN 0.456 nan 8.210 nan 0.000 0.516 267 L N 6.473 127.521 121.223 -0.292 0.000 2.578 267 L HA -0.062 4.278 4.340 0.000 0.000 0.279 267 L C 1.511 178.090 176.870 -0.484 0.000 1.227 267 L CA 0.778 55.331 54.840 -0.480 0.000 0.900 267 L CB 0.858 42.589 42.059 -0.546 0.000 1.144 267 L HN 0.826 nan 8.230 nan 0.000 0.496 268 A N 6.398 128.869 122.820 -0.582 0.000 1.915 268 A HA -0.198 4.123 4.320 0.000 0.000 0.220 268 A C -0.546 176.723 177.584 -0.526 0.000 1.198 268 A CA 2.263 54.005 52.037 -0.493 0.000 0.647 268 A CB -2.122 16.575 19.000 -0.505 0.000 0.825 268 A HN 0.871 nan 8.150 nan 0.000 0.456 269 P HA -0.097 nan 4.420 nan 0.000 0.217 269 P C 1.476 178.618 177.300 -0.264 0.000 1.150 269 P CA 0.892 63.640 63.100 -0.587 0.000 0.832 269 P CB -0.171 31.110 31.700 -0.698 0.000 0.787 270 L N -1.119 119.943 121.223 -0.268 0.000 2.027 270 L HA -0.184 4.156 4.340 0.000 0.000 0.206 270 L C 2.789 179.590 176.870 -0.114 0.000 1.074 270 L CA 1.348 56.096 54.840 -0.153 0.000 0.745 270 L CB -1.079 40.889 42.059 -0.151 0.000 0.898 270 L HN -0.041 nan 8.230 nan 0.000 0.433 271 Q N 0.761 120.477 119.800 -0.141 0.000 2.014 271 Q HA -0.260 4.080 4.340 0.000 0.000 0.207 271 Q C 2.227 178.198 176.000 -0.049 0.000 0.993 271 Q CA 2.000 57.748 55.803 -0.090 0.000 0.850 271 Q CB -0.240 28.438 28.738 -0.099 0.000 0.916 271 Q HN 0.222 nan 8.270 nan 0.000 0.417 272 R N -0.409 120.068 120.500 -0.037 0.000 2.113 272 R HA -0.152 4.188 4.340 0.000 0.000 0.231 272 R C 1.918 178.231 176.300 0.022 0.000 1.129 272 R CA 1.917 58.030 56.100 0.021 0.000 0.915 272 R CB -0.485 29.869 30.300 0.090 0.000 0.837 272 R HN 0.401 nan 8.270 nan 0.000 0.430 273 N N -0.343 118.370 118.700 0.022 0.000 2.334 273 N HA -0.150 4.590 4.740 0.000 0.000 0.187 273 N C 1.495 177.015 175.510 0.017 0.000 1.016 273 N CA 1.664 54.732 53.050 0.030 0.000 0.879 273 N CB -0.265 38.242 38.487 0.033 0.000 0.965 273 N HN 0.358 nan 8.380 nan 0.000 0.438 274 T N 0.784 115.337 114.554 -0.001 0.000 2.815 274 T HA 0.207 4.557 4.350 0.000 0.000 0.244 274 T C 1.072 175.772 174.700 0.000 0.000 1.040 274 T CA 0.574 62.672 62.100 -0.003 0.000 1.176 274 T CB -0.178 68.680 68.868 -0.018 0.000 0.880 274 T HN 0.309 nan 8.240 nan 0.000 0.414 275 A N 0.000 122.817 122.820 -0.004 0.000 2.254 275 A HA 0.000 4.320 4.320 0.000 0.000 0.244 275 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 275 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486