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_E DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNMHL RLFELAKDYM NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIMAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAVPKVKLLC 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 0.000 176.563 176.600 -0.062 0.000 0.988 6 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 6 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 7 T N 2.470 116.975 114.554 -0.082 0.000 2.817 7 T HA 0.152 4.502 4.350 0.000 0.000 0.293 7 T C -0.254 174.516 174.700 0.117 0.000 0.964 7 T CA -0.368 61.750 62.100 0.029 0.000 1.085 7 T CB 0.720 69.638 68.868 0.084 0.000 0.921 7 T HN 0.318 nan 8.240 nan 0.000 0.502 8 E N 1.543 121.798 120.200 0.090 0.000 2.313 8 E HA 0.465 4.815 4.350 0.000 0.000 0.276 8 E C -0.654 176.018 176.600 0.120 0.000 1.031 8 E CA -0.491 55.963 56.400 0.090 0.000 0.857 8 E CB 1.677 31.413 29.700 0.060 0.000 1.040 8 E HN 0.293 nan 8.360 nan 0.000 0.408 9 V N 3.116 123.098 119.914 0.113 0.000 2.925 9 V HA 0.386 4.506 4.120 0.000 0.000 0.311 9 V C -1.287 174.872 176.094 0.108 0.000 1.104 9 V CA -0.679 61.686 62.300 0.109 0.000 0.954 9 V CB 2.236 34.108 31.823 0.081 0.000 1.022 9 V HN 0.381 nan 8.190 nan 0.000 0.427 10 V N 7.214 127.202 119.914 0.124 0.000 2.357 10 V HA 0.465 4.585 4.120 0.000 0.000 0.284 10 V C -0.069 176.116 176.094 0.151 0.000 1.018 10 V CA -0.530 61.862 62.300 0.154 0.000 0.841 10 V CB 1.378 33.284 31.823 0.139 0.000 0.991 10 V HN 0.737 nan 8.190 nan 0.000 0.437 11 L N 5.952 127.301 121.223 0.209 0.000 2.281 11 L HA 0.462 4.802 4.340 0.000 0.000 0.285 11 L C -0.423 176.542 176.870 0.159 0.000 1.074 11 L CA -0.329 54.604 54.840 0.156 0.000 0.817 11 L CB 1.024 43.195 42.059 0.187 0.000 1.168 11 L HN 0.484 nan 8.230 nan 0.000 0.434 12 L N 4.481 125.743 121.223 0.065 0.000 2.295 12 L HA 0.612 4.952 4.340 0.000 0.000 0.281 12 L C 0.022 176.915 176.870 0.039 0.000 1.018 12 L CA -0.140 54.725 54.840 0.042 0.000 0.841 12 L CB 1.277 43.317 42.059 -0.033 0.000 1.218 12 L HN 0.613 nan 8.230 nan 0.000 0.424 13 A N 5.097 127.986 122.820 0.115 0.000 2.294 13 A HA 0.489 4.809 4.320 0.000 0.000 0.316 13 A C -0.228 177.515 177.584 0.265 0.000 1.359 13 A CA -0.392 51.734 52.037 0.147 0.000 0.956 13 A CB -0.200 18.909 19.000 0.182 0.000 1.155 13 A HN 0.775 nan 8.150 nan 0.000 0.544 14 C N 2.692 122.106 119.300 0.191 0.000 2.394 14 C HA 0.791 5.251 4.460 0.000 0.000 0.362 14 C C 1.088 176.181 174.990 0.171 0.000 1.268 14 C CA 0.622 59.756 59.018 0.194 0.000 1.828 14 C CB -0.170 27.642 27.740 0.120 0.000 2.442 14 C HN 1.076 nan 8.230 nan 0.000 0.549 15 G N 2.077 111.012 108.800 0.224 0.000 2.600 15 G HA2 0.427 4.387 3.960 0.000 0.000 0.293 15 G HA3 0.427 4.387 3.960 0.000 0.000 0.293 15 G C 0.254 175.041 174.900 -0.189 0.000 1.408 15 G CA -0.123 44.834 45.100 -0.239 0.000 0.782 15 G HN 0.442 nan 8.290 nan 0.000 0.482 16 S N -0.943 114.563 115.700 -0.324 0.000 2.425 16 S HA 0.137 4.607 4.470 0.000 0.000 0.225 16 S C 0.638 175.237 174.600 -0.003 0.000 1.024 16 S CA 0.293 58.451 58.200 -0.069 0.000 0.951 16 S CB -0.450 62.762 63.200 0.021 0.000 0.796 16 S HN 0.721 nan 8.310 nan 0.000 0.498 17 F N 1.868 121.754 119.950 -0.107 0.000 2.738 17 F HA -0.189 4.338 4.527 0.000 0.000 0.232 17 F C 0.360 176.135 175.800 -0.041 0.000 1.025 17 F CA 0.005 57.886 58.000 -0.199 0.000 0.895 17 F CB -1.803 37.058 39.000 -0.231 0.000 0.839 17 F HN 0.138 nan 8.300 nan 0.000 0.850 18 N N 1.902 120.650 118.700 0.079 0.000 2.886 18 N HA 0.335 5.075 4.740 0.000 0.000 0.285 18 N C -2.574 172.948 175.510 0.019 0.000 1.706 18 N CA -1.965 51.169 53.050 0.141 0.000 0.904 18 N CB 1.098 39.663 38.487 0.131 0.000 1.224 18 N HN 0.104 nan 8.380 nan 0.000 0.488 19 P HA 0.305 nan 4.420 nan 0.000 0.289 19 P C -0.064 177.339 177.300 0.172 0.000 1.300 19 P CA -0.729 62.464 63.100 0.156 0.000 0.828 19 P CB 1.828 33.640 31.700 0.186 0.000 1.235 20 I N 0.248 120.930 120.570 0.187 0.000 2.720 20 I HA 0.249 4.419 4.170 0.000 0.000 0.287 20 I C 0.235 176.554 176.117 0.337 0.000 1.090 20 I CA 0.444 61.899 61.300 0.259 0.000 1.384 20 I CB 0.999 39.072 38.000 0.121 0.000 1.420 20 I HN 0.546 nan 8.210 nan 0.000 0.575 21 T N 1.908 116.793 114.554 0.550 0.000 2.778 21 T HA 0.321 4.671 4.350 0.000 0.000 0.293 21 T C 0.602 175.400 174.700 0.162 0.000 1.144 21 T CA -0.793 61.446 62.100 0.231 0.000 1.010 21 T CB 1.164 70.092 68.868 0.100 0.000 1.325 21 T HN 0.579 nan 8.240 nan 0.000 0.515 22 N N 0.085 118.835 118.700 0.084 0.000 2.348 22 N HA -0.064 4.676 4.740 0.000 0.000 0.185 22 N C 1.586 177.132 175.510 0.059 0.000 1.019 22 N CA 0.892 53.986 53.050 0.073 0.000 0.880 22 N CB -0.485 38.041 38.487 0.065 0.000 0.965 22 N HN 0.571 nan 8.380 nan 0.000 0.437 23 M N 0.180 119.775 119.600 -0.009 0.000 2.200 23 M HA -0.106 4.374 4.480 0.000 0.000 0.265 23 M C 1.298 177.583 176.300 -0.024 0.000 1.066 23 M CA 1.476 56.736 55.300 -0.065 0.000 1.127 23 M CB -0.421 32.076 32.600 -0.173 0.000 1.379 23 M HN 0.209 nan 8.290 nan 0.000 0.420 24 H N 0.389 119.544 119.070 0.141 0.000 2.357 24 H HA -0.062 4.494 4.556 0.000 0.000 0.301 24 H C 2.273 177.770 175.328 0.281 0.000 1.082 24 H CA 1.574 57.767 56.048 0.242 0.000 1.342 24 H CB -0.563 29.427 29.762 0.380 0.000 1.389 24 H HN 0.396 nan 8.280 nan 0.000 0.511 25 L N 0.412 121.815 121.223 0.301 0.000 2.042 25 L HA -0.192 4.148 4.340 0.000 0.000 0.210 25 L C 2.826 179.830 176.870 0.222 0.000 1.076 25 L CA 1.202 56.152 54.840 0.182 0.000 0.749 25 L CB -0.290 41.814 42.059 0.075 0.000 0.893 25 L HN 0.112 nan 8.230 nan 0.000 0.432 26 R N 0.398 121.003 120.500 0.175 0.000 2.096 26 R HA -0.174 4.166 4.340 0.000 0.000 0.235 26 R C 2.069 178.473 176.300 0.173 0.000 1.127 26 R CA 1.365 57.557 56.100 0.152 0.000 0.968 26 R CB -0.657 29.697 30.300 0.091 0.000 0.861 26 R HN 0.132 nan 8.270 nan 0.000 0.440 27 L N -0.408 120.918 121.223 0.173 0.000 2.012 27 L HA -0.105 4.235 4.340 0.000 0.000 0.210 27 L C 1.891 178.840 176.870 0.132 0.000 1.073 27 L CA 1.782 56.684 54.840 0.104 0.000 0.748 27 L CB -0.598 41.501 42.059 0.066 0.000 0.891 27 L HN 0.171 nan 8.230 nan 0.000 0.431 28 F N -0.240 119.794 119.950 0.140 0.000 2.095 28 F HA -0.217 4.310 4.527 0.000 0.000 0.298 28 F C 2.543 178.586 175.800 0.405 0.000 1.104 28 F CA 1.478 59.616 58.000 0.230 0.000 1.232 28 F CB -0.469 38.538 39.000 0.012 0.000 0.987 28 F HN 0.110 nan 8.300 nan 0.000 0.475 29 E N 0.272 120.783 120.200 0.519 0.000 2.085 29 E HA -0.204 4.146 4.350 0.000 0.000 0.194 29 E C 2.512 179.272 176.600 0.267 0.000 0.994 29 E CA 0.959 57.614 56.400 0.425 0.000 0.801 29 E CB -0.791 29.085 29.700 0.293 0.000 0.743 29 E HN 0.419 nan 8.360 nan 0.000 0.453 30 L N 0.335 121.681 121.223 0.205 0.000 2.017 30 L HA -0.163 4.177 4.340 0.000 0.000 0.208 30 L C 2.485 179.437 176.870 0.137 0.000 1.073 30 L CA 1.223 56.147 54.840 0.140 0.000 0.745 30 L CB -0.428 41.681 42.059 0.084 0.000 0.894 30 L HN 0.083 nan 8.230 nan 0.000 0.432 31 A N -0.049 122.842 122.820 0.119 0.000 1.933 31 A HA -0.279 4.042 4.320 0.000 0.000 0.218 31 A C 2.323 179.981 177.584 0.123 0.000 1.175 31 A CA 2.093 54.184 52.037 0.090 0.000 0.628 31 A CB -0.451 18.558 19.000 0.015 0.000 0.814 31 A HN 0.404 nan 8.150 nan 0.000 0.444 32 K N -0.569 119.905 120.400 0.124 0.000 2.057 32 K HA -0.193 4.128 4.320 0.000 0.000 0.206 32 K C 1.389 177.969 176.600 -0.033 0.000 1.050 32 K CA 1.670 57.933 56.287 -0.039 0.000 0.935 32 K CB -0.238 32.088 32.500 -0.290 0.000 0.715 32 K HN 0.284 nan 8.250 nan 0.000 0.439 33 D N -0.209 120.211 120.400 0.033 0.000 2.123 33 D HA -0.188 4.452 4.640 0.000 0.000 0.196 33 D C 1.671 177.997 176.300 0.042 0.000 0.992 33 D CA 1.075 55.095 54.000 0.032 0.000 0.833 33 D CB -0.304 40.543 40.800 0.077 0.000 0.954 33 D HN 0.315 nan 8.370 nan 0.000 0.455 34 Y N 0.745 121.037 120.300 -0.013 0.000 2.114 34 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 34 Y C 2.203 178.074 175.900 -0.048 0.000 1.143 34 Y CA 1.627 59.716 58.100 -0.019 0.000 1.135 34 Y CB -0.213 38.231 38.460 -0.027 0.000 0.980 34 Y HN -0.152 nan 8.280 nan 0.000 0.499 35 M N 0.595 120.182 119.600 -0.022 0.000 2.065 35 M HA -0.254 4.226 4.480 0.000 0.000 0.259 35 M C 1.859 178.108 176.300 -0.085 0.000 1.071 35 M CA 1.709 56.928 55.300 -0.134 0.000 1.109 35 M CB -1.567 30.960 32.600 -0.121 0.000 1.313 35 M HN 0.358 nan 8.290 nan 0.000 0.408 36 N N 0.524 119.183 118.700 -0.069 0.000 2.104 36 N HA -0.101 4.639 4.740 0.000 0.000 0.190 36 N C 1.802 177.264 175.510 -0.081 0.000 1.024 36 N CA 1.700 54.716 53.050 -0.057 0.000 0.853 36 N CB -0.944 37.495 38.487 -0.080 0.000 1.008 36 N HN 0.517 nan 8.380 nan 0.000 0.424 37 G N 0.120 108.849 108.800 -0.119 0.000 2.470 37 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 37 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 37 G C 1.575 176.377 174.900 -0.164 0.000 1.121 37 G CA 1.683 46.706 45.100 -0.128 0.000 0.766 37 G HN 0.513 nan 8.290 nan 0.000 0.553 38 T N -2.360 112.055 114.554 -0.231 0.000 2.833 38 T HA 0.238 4.589 4.350 0.000 0.000 0.269 38 T C 2.141 176.776 174.700 -0.109 0.000 1.054 38 T CA 1.373 63.356 62.100 -0.196 0.000 1.135 38 T CB -0.267 68.503 68.868 -0.163 0.000 0.869 38 T HN 1.370 nan 8.240 nan 0.000 0.466 39 G N 2.184 110.930 108.800 -0.089 0.000 2.213 39 G HA2 -0.272 3.689 3.960 0.000 0.000 0.226 39 G HA3 -0.272 3.689 3.960 0.000 0.000 0.226 39 G C 1.049 175.880 174.900 -0.114 0.000 0.992 39 G CA 0.198 45.248 45.100 -0.084 0.000 0.632 39 G HN 0.750 nan 8.290 nan 0.000 0.511 40 R N -0.736 119.660 120.500 -0.173 0.000 2.397 40 R HA 0.501 4.842 4.340 0.000 0.000 0.241 40 R C 0.279 176.283 176.300 -0.493 0.000 0.914 40 R CA -0.061 55.834 56.100 -0.343 0.000 1.071 40 R CB 0.302 30.331 30.300 -0.452 0.000 1.116 40 R HN 0.396 nan 8.270 nan 0.000 0.524 41 Y N 0.128 120.381 120.300 -0.080 0.000 2.633 41 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 41 Y C -0.056 175.803 175.900 -0.069 0.000 1.045 41 Y CA -1.066 56.995 58.100 -0.066 0.000 1.098 41 Y CB 2.573 40.988 38.460 -0.076 0.000 1.296 41 Y HN -0.263 nan 8.280 nan 0.000 0.494 42 T N 1.506 116.140 114.554 0.134 0.000 3.066 42 T HA 0.311 4.661 4.350 0.000 0.000 0.318 42 T C -1.324 173.390 174.700 0.023 0.000 0.979 42 T CA -0.626 61.494 62.100 0.034 0.000 1.025 42 T CB 0.565 69.439 68.868 0.011 0.000 1.002 42 T HN 0.328 nan 8.240 nan 0.000 0.453 43 V N 4.821 124.709 119.914 -0.044 0.000 2.439 43 V HA 0.126 4.246 4.120 0.000 0.000 0.271 43 V C 1.591 177.634 176.094 -0.085 0.000 1.040 43 V CA 0.047 62.303 62.300 -0.074 0.000 1.002 43 V CB 0.708 32.412 31.823 -0.198 0.000 1.000 43 V HN 0.841 nan 8.190 nan 0.000 0.477 44 V N 1.582 121.510 119.914 0.022 0.000 3.085 44 V HA 0.421 4.541 4.120 0.000 0.000 0.245 44 V C 0.630 176.822 176.094 0.164 0.000 1.114 44 V CA 0.619 62.952 62.300 0.056 0.000 1.108 44 V CB 0.026 31.888 31.823 0.066 0.000 0.798 44 V HN 0.711 nan 8.190 nan 0.000 0.471 45 K N -0.176 120.383 120.400 0.263 0.000 2.551 45 K HA 0.626 4.946 4.320 0.000 0.000 0.269 45 K C -0.998 175.922 176.600 0.533 0.000 0.949 45 K CA -0.058 56.467 56.287 0.396 0.000 0.849 45 K CB 2.358 34.988 32.500 0.216 0.000 1.411 45 K HN 0.393 nan 8.250 nan 0.000 0.432 46 G N 2.790 111.858 108.800 0.447 0.000 2.530 46 G HA2 0.640 4.601 3.960 0.000 0.000 0.316 46 G HA3 0.640 4.601 3.960 0.000 0.000 0.316 46 G C -0.954 173.945 174.900 -0.002 0.000 1.298 46 G CA -0.579 44.699 45.100 0.296 0.000 0.948 46 G HN 0.432 nan 8.290 nan 0.000 0.486 47 I N 2.679 123.337 120.570 0.147 0.000 2.410 47 I HA 0.322 4.492 4.170 0.000 0.000 0.286 47 I C -0.441 175.687 176.117 0.017 0.000 1.009 47 I CA -0.609 60.674 61.300 -0.028 0.000 1.111 47 I CB 2.126 40.069 38.000 -0.095 0.000 1.262 47 I HN 0.226 nan 8.210 nan 0.000 0.443 48 I N 5.002 125.469 120.570 -0.172 0.000 2.304 48 I HA 0.156 4.326 4.170 0.000 0.000 0.291 48 I C 0.362 176.360 176.117 -0.197 0.000 1.018 48 I CA 0.042 61.201 61.300 -0.236 0.000 1.260 48 I CB 1.409 39.072 38.000 -0.563 0.000 1.390 48 I HN 0.488 nan 8.210 nan 0.000 0.475 49 S N 8.591 124.251 115.700 -0.067 0.000 2.577 49 S HA 0.469 4.939 4.470 0.000 0.000 0.294 49 S C -2.466 172.190 174.600 0.093 0.000 1.161 49 S CA -1.603 56.603 58.200 0.011 0.000 1.143 49 S CB 0.593 63.831 63.200 0.064 0.000 0.991 49 S HN 0.220 nan 8.310 nan 0.000 0.475 50 P HA 0.049 nan 4.420 nan 0.000 0.268 50 P C -0.337 177.024 177.300 0.101 0.000 1.205 50 P CA -0.240 62.958 63.100 0.163 0.000 0.771 50 P CB 0.649 32.386 31.700 0.061 0.000 0.858 51 V N 3.692 123.664 119.914 0.097 0.000 2.732 51 V HA 0.454 4.574 4.120 0.000 0.000 0.297 51 V C 0.820 176.947 176.094 0.055 0.000 1.060 51 V CA 0.075 62.387 62.300 0.020 0.000 1.038 51 V CB 0.650 32.405 31.823 -0.113 0.000 1.003 51 V HN 0.712 nan 8.190 nan 0.000 0.481 52 G N 3.643 112.472 108.800 0.049 0.000 2.614 52 G HA2 0.073 4.033 3.960 0.000 0.000 0.239 52 G HA3 0.073 4.033 3.960 0.000 0.000 0.239 52 G C 0.484 175.463 174.900 0.130 0.000 1.240 52 G CA -0.034 45.100 45.100 0.056 0.000 0.842 52 G HN 0.848 nan 8.290 nan 0.000 0.584 53 D N 1.287 121.744 120.400 0.095 0.000 2.263 53 D HA -0.111 4.529 4.640 0.000 0.000 0.208 53 D C 2.491 178.860 176.300 0.115 0.000 0.971 53 D CA 1.168 55.229 54.000 0.101 0.000 0.867 53 D CB -0.046 40.795 40.800 0.070 0.000 0.929 53 D HN 0.432 nan 8.370 nan 0.000 0.492 54 A N 0.172 123.071 122.820 0.133 0.000 2.216 54 A HA -0.201 4.119 4.320 0.000 0.000 0.214 54 A C 1.844 179.532 177.584 0.174 0.000 1.160 54 A CA 0.448 52.570 52.037 0.141 0.000 0.725 54 A CB -0.705 18.390 19.000 0.159 0.000 0.784 54 A HN 0.210 nan 8.150 nan 0.000 0.472 55 Y N 0.381 120.701 120.300 0.032 0.000 2.224 55 Y HA -0.158 4.393 4.550 0.000 0.000 0.289 55 Y C 0.871 176.654 175.900 -0.196 0.000 1.146 55 Y CA 1.770 59.771 58.100 -0.166 0.000 1.182 55 Y CB 0.146 38.568 38.460 -0.063 0.000 0.983 55 Y HN 0.412 nan 8.280 nan 0.000 0.524 56 K N 0.427 120.784 120.400 -0.072 0.000 3.230 56 K HA -0.264 4.056 4.320 0.000 0.000 0.285 56 K C 0.063 176.505 176.600 -0.263 0.000 1.196 56 K CA 0.920 57.116 56.287 -0.152 0.000 0.838 56 K CB -1.844 30.561 32.500 -0.159 0.000 1.262 56 K HN 0.485 nan 8.250 nan 0.000 0.492 57 K N 2.220 122.422 120.400 -0.329 0.000 2.401 57 K HA 0.069 4.389 4.320 0.000 0.000 0.278 57 K C 0.349 176.858 176.600 -0.151 0.000 1.018 57 K CA -0.077 56.003 56.287 -0.345 0.000 0.981 57 K CB 0.534 32.857 32.500 -0.296 0.000 0.933 57 K HN 0.105 nan 8.250 nan 0.000 0.477 58 K N 2.274 122.592 120.400 -0.137 0.000 2.489 58 K HA -0.054 4.267 4.320 0.000 0.000 0.278 58 K C 0.673 177.254 176.600 -0.032 0.000 1.000 58 K CA 1.336 57.578 56.287 -0.074 0.000 1.012 58 K CB 0.086 32.544 32.500 -0.069 0.000 0.903 58 K HN 0.826 nan 8.250 nan 0.000 0.485 59 G N 2.864 111.662 108.800 -0.003 0.000 2.184 59 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 59 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 59 G C -0.144 174.801 174.900 0.075 0.000 0.975 59 G CA 0.268 45.392 45.100 0.040 0.000 0.642 59 G HN 0.566 nan 8.290 nan 0.000 0.536 60 L N 2.683 123.936 121.223 0.050 0.000 2.530 60 L HA 0.502 4.842 4.340 0.000 0.000 0.273 60 L C 1.239 178.151 176.870 0.070 0.000 1.141 60 L CA -0.541 54.348 54.840 0.081 0.000 0.905 60 L CB -0.230 41.874 42.059 0.076 0.000 1.202 60 L HN 0.392 nan 8.230 nan 0.000 0.473 61 I N 3.812 124.431 120.570 0.082 0.000 3.211 61 I HA 0.410 4.580 4.170 0.000 0.000 0.297 61 I C -2.012 174.106 176.117 0.002 0.000 1.095 61 I CA -2.213 59.088 61.300 0.002 0.000 1.239 61 I CB -0.179 37.745 38.000 -0.127 0.000 1.455 61 I HN 0.456 nan 8.210 nan 0.000 0.630 62 P HA -0.022 nan 4.420 nan 0.000 0.261 62 P C 0.339 177.574 177.300 -0.108 0.000 1.183 62 P CA 0.411 63.482 63.100 -0.048 0.000 0.761 62 P CB 0.948 32.604 31.700 -0.073 0.000 0.785 63 A N 4.659 127.479 122.820 0.001 0.000 1.971 63 A HA -0.274 4.046 4.320 0.000 0.000 0.222 63 A C 1.883 179.460 177.584 -0.010 0.000 1.182 63 A CA 2.318 54.364 52.037 0.016 0.000 0.649 63 A CB -1.889 17.139 19.000 0.046 0.000 0.818 63 A HN 0.757 nan 8.150 nan 0.000 0.458 64 Y N -1.508 118.755 120.300 -0.062 0.000 2.224 64 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 64 Y C 2.105 177.926 175.900 -0.133 0.000 1.146 64 Y CA 1.747 59.771 58.100 -0.126 0.000 1.182 64 Y CB -1.106 37.243 38.460 -0.185 0.000 0.983 64 Y HN 0.448 nan 8.280 nan 0.000 0.524 65 H N 0.343 119.082 119.070 -0.552 0.000 2.353 65 H HA -0.021 4.535 4.556 0.000 0.000 0.300 65 H C 2.208 177.404 175.328 -0.219 0.000 1.090 65 H CA 1.717 57.563 56.048 -0.338 0.000 1.327 65 H CB -0.023 29.524 29.762 -0.358 0.000 1.383 65 H HN 0.273 nan 8.280 nan 0.000 0.508 66 R N 0.056 120.545 120.500 -0.019 0.000 2.081 66 R HA -0.111 4.229 4.340 0.000 0.000 0.235 66 R C 2.299 178.559 176.300 -0.068 0.000 1.131 66 R CA 1.403 57.505 56.100 0.003 0.000 0.960 66 R CB -0.396 29.942 30.300 0.062 0.000 0.856 66 R HN 0.162 nan 8.270 nan 0.000 0.436 67 V N 1.555 121.423 119.914 -0.076 0.000 2.343 67 V HA -0.243 3.878 4.120 0.000 0.000 0.247 67 V C 2.284 178.282 176.094 -0.159 0.000 1.051 67 V CA 1.738 63.975 62.300 -0.106 0.000 1.036 67 V CB -0.435 31.352 31.823 -0.061 0.000 0.654 67 V HN 0.273 nan 8.190 nan 0.000 0.451 68 I N -0.609 119.843 120.570 -0.197 0.000 2.179 68 I HA -0.292 3.878 4.170 0.000 0.000 0.242 68 I C 2.541 178.428 176.117 -0.382 0.000 1.088 68 I CA 1.865 62.979 61.300 -0.309 0.000 1.357 68 I CB -0.349 37.382 38.000 -0.447 0.000 1.051 68 I HN 0.265 nan 8.210 nan 0.000 0.409 69 M N 0.436 119.793 119.600 -0.404 0.000 2.159 69 M HA -0.182 4.298 4.480 0.000 0.000 0.263 69 M C 2.590 178.776 176.300 -0.191 0.000 1.063 69 M CA 1.911 57.043 55.300 -0.280 0.000 1.110 69 M CB -0.616 31.907 32.600 -0.129 0.000 1.374 69 M HN 0.315 nan 8.290 nan 0.000 0.411 70 A N 0.677 123.378 122.820 -0.198 0.000 1.883 70 A HA -0.199 4.121 4.320 0.000 0.000 0.217 70 A C 1.955 179.397 177.584 -0.236 0.000 1.186 70 A CA 1.960 53.850 52.037 -0.246 0.000 0.624 70 A CB -0.709 18.106 19.000 -0.308 0.000 0.822 70 A HN 0.558 nan 8.150 nan 0.000 0.444 71 E N -0.312 119.762 120.200 -0.209 0.000 2.072 71 E HA -0.108 4.242 4.350 0.000 0.000 0.191 71 E C 1.981 178.487 176.600 -0.155 0.000 0.985 71 E CA 1.024 57.318 56.400 -0.177 0.000 0.801 71 E CB -0.289 29.323 29.700 -0.147 0.000 0.750 71 E HN 0.605 nan 8.360 nan 0.000 0.452 72 L N 0.766 121.892 121.223 -0.161 0.000 2.012 72 L HA -0.222 4.118 4.340 0.000 0.000 0.210 72 L C 2.571 179.383 176.870 -0.097 0.000 1.073 72 L CA 1.231 56.000 54.840 -0.117 0.000 0.748 72 L CB -0.455 41.529 42.059 -0.125 0.000 0.891 72 L HN 0.154 nan 8.230 nan 0.000 0.431 73 A N -0.471 122.282 122.820 -0.111 0.000 1.972 73 A HA -0.183 4.137 4.320 0.000 0.000 0.219 73 A C 2.199 179.707 177.584 -0.128 0.000 1.169 73 A CA 2.121 54.101 52.037 -0.096 0.000 0.635 73 A CB -0.764 18.182 19.000 -0.091 0.000 0.810 73 A HN 0.534 nan 8.150 nan 0.000 0.446 74 T N -3.250 111.200 114.554 -0.173 0.000 3.054 74 T HA 0.178 4.529 4.350 0.000 0.000 0.255 74 T C 1.452 176.058 174.700 -0.156 0.000 1.035 74 T CA 0.592 62.566 62.100 -0.211 0.000 0.941 74 T CB 0.129 68.810 68.868 -0.312 0.000 1.026 74 T HN 0.506 nan 8.240 nan 0.000 0.533 75 K N 2.155 122.487 120.400 -0.113 0.000 2.089 75 K HA -0.198 4.122 4.320 0.000 0.000 0.210 75 K C 0.909 177.473 176.600 -0.060 0.000 1.048 75 K CA 2.028 58.268 56.287 -0.078 0.000 0.926 75 K CB -0.286 32.181 32.500 -0.055 0.000 0.714 75 K HN 0.361 nan 8.250 nan 0.000 0.448 76 N N 0.243 118.911 118.700 -0.054 0.000 2.276 76 N HA 0.001 4.741 4.740 0.000 0.000 0.212 76 N C -0.876 174.612 175.510 -0.037 0.000 1.127 76 N CA -0.125 52.906 53.050 -0.031 0.000 0.834 76 N CB 1.068 39.548 38.487 -0.012 0.000 1.014 76 N HN 0.026 nan 8.380 nan 0.000 0.491 77 S N 0.695 116.343 115.700 -0.086 0.000 2.430 77 S HA 0.157 4.627 4.470 0.000 0.000 0.289 77 S C 1.086 175.646 174.600 -0.066 0.000 1.143 77 S CA -0.741 57.389 58.200 -0.117 0.000 1.067 77 S CB 0.525 63.550 63.200 -0.292 0.000 0.964 77 S HN 0.082 nan 8.310 nan 0.000 0.485 78 K N 5.153 125.580 120.400 0.046 0.000 2.057 78 K HA -0.031 4.289 4.320 0.000 0.000 0.207 78 K C 1.653 178.348 176.600 0.158 0.000 1.049 78 K CA 1.521 57.873 56.287 0.107 0.000 0.931 78 K CB -0.408 32.188 32.500 0.161 0.000 0.714 78 K HN 0.881 nan 8.250 nan 0.000 0.440 79 W N 0.305 121.588 121.300 -0.030 0.000 2.993 79 W HA 0.408 5.069 4.660 0.000 0.000 0.290 79 W C -0.639 175.843 176.519 -0.063 0.000 1.203 79 W CA -0.417 56.912 57.345 -0.026 0.000 1.582 79 W CB 0.011 29.474 29.460 0.005 0.000 1.033 79 W HN -0.266 nan 8.180 nan 0.000 0.594 80 V N 3.516 122.988 119.914 -0.738 0.000 2.532 80 V HA 0.348 4.469 4.120 0.000 0.000 0.295 80 V C -0.007 175.789 176.094 -0.496 0.000 1.041 80 V CA -0.382 61.395 62.300 -0.872 0.000 0.926 80 V CB 1.341 32.348 31.823 -1.360 0.000 0.992 80 V HN 0.167 nan 8.190 nan 0.000 0.457 81 E N 2.789 122.749 120.200 -0.400 0.000 2.456 81 E HA 0.787 5.137 4.350 0.000 0.000 0.276 81 E C -1.913 174.529 176.600 -0.264 0.000 0.981 81 E CA -0.938 55.304 56.400 -0.263 0.000 0.814 81 E CB 2.301 31.920 29.700 -0.135 0.000 1.382 81 E HN 0.246 nan 8.360 nan 0.000 0.459 82 V N 0.742 120.540 119.914 -0.194 0.000 2.581 82 V HA 0.389 4.509 4.120 0.000 0.000 0.303 82 V C -0.718 175.331 176.094 -0.074 0.000 1.041 82 V CA -0.653 61.541 62.300 -0.176 0.000 0.907 82 V CB 1.629 33.339 31.823 -0.189 0.000 0.994 82 V HN 0.707 nan 8.190 nan 0.000 0.442 83 D N 1.933 122.314 120.400 -0.032 0.000 2.502 83 D HA 0.302 4.942 4.640 0.000 0.000 0.249 83 D C 0.550 176.903 176.300 0.089 0.000 1.092 83 D CA -0.148 53.903 54.000 0.086 0.000 0.839 83 D CB 2.547 43.470 40.800 0.205 0.000 1.264 83 D HN 0.716 nan 8.370 nan 0.000 0.511 84 T N 0.141 114.751 114.554 0.094 0.000 3.069 84 T HA 0.003 4.353 4.350 0.000 0.000 0.252 84 T C 1.583 176.304 174.700 0.035 0.000 1.053 84 T CA -0.467 61.660 62.100 0.045 0.000 0.964 84 T CB -0.274 68.601 68.868 0.011 0.000 1.005 84 T HN 0.514 nan 8.240 nan 0.000 0.532 85 W N 2.587 123.867 121.300 -0.033 0.000 2.318 85 W HA -0.158 4.502 4.660 0.000 0.000 0.313 85 W C 2.011 178.430 176.519 -0.167 0.000 1.221 85 W CA 1.773 59.041 57.345 -0.129 0.000 1.266 85 W CB -0.171 29.123 29.460 -0.276 0.000 1.150 85 W HN 0.435 nan 8.180 nan 0.000 0.496 86 E N -0.119 119.909 120.200 -0.287 0.000 2.072 86 E HA -0.231 4.119 4.350 0.000 0.000 0.191 86 E C 2.289 178.638 176.600 -0.419 0.000 0.985 86 E CA 2.110 58.200 56.400 -0.515 0.000 0.801 86 E CB -0.409 29.234 29.700 -0.095 0.000 0.750 86 E HN 0.321 nan 8.360 nan 0.000 0.452 87 S N 0.446 116.015 115.700 -0.217 0.000 2.423 87 S HA -0.088 4.382 4.470 0.000 0.000 0.231 87 S C 2.024 176.518 174.600 -0.177 0.000 1.014 87 S CA 0.621 58.737 58.200 -0.140 0.000 0.965 87 S CB -0.358 62.809 63.200 -0.055 0.000 0.785 87 S HN 0.301 nan 8.310 nan 0.000 0.495 88 L N 0.711 121.783 121.223 -0.252 0.000 2.395 88 L HA 0.063 4.403 4.340 0.000 0.000 0.218 88 L C 0.964 177.666 176.870 -0.280 0.000 1.130 88 L CA 0.339 55.044 54.840 -0.225 0.000 0.826 88 L CB -0.345 41.596 42.059 -0.196 0.000 0.941 88 L HN 0.335 nan 8.230 nan 0.000 0.451 89 Q N 0.378 119.914 119.800 -0.440 0.000 2.421 89 Q HA -0.015 4.325 4.340 0.000 0.000 0.255 89 Q C 0.845 176.717 176.000 -0.214 0.000 1.013 89 Q CA 0.407 55.970 55.803 -0.399 0.000 0.895 89 Q CB 0.769 29.150 28.738 -0.595 0.000 1.271 89 Q HN 0.214 nan 8.270 nan 0.000 0.460 90 K N 0.604 120.916 120.400 -0.147 0.000 2.098 90 K HA -0.002 4.318 4.320 0.000 0.000 0.203 90 K C 0.271 176.848 176.600 -0.039 0.000 1.051 90 K CA 0.656 56.899 56.287 -0.074 0.000 0.957 90 K CB 0.360 32.831 32.500 -0.049 0.000 0.738 90 K HN 0.453 nan 8.250 nan 0.000 0.447 91 E N -0.016 120.155 120.200 -0.047 0.000 2.283 91 E HA 0.043 4.393 4.350 0.000 0.000 0.267 91 E C -0.944 175.665 176.600 0.017 0.000 1.045 91 E CA -0.716 55.692 56.400 0.014 0.000 0.884 91 E CB 0.556 30.262 29.700 0.011 0.000 1.106 91 E HN 0.044 nan 8.360 nan 0.000 0.408 92 W N 1.943 123.213 121.300 -0.050 0.000 2.210 92 W HA 0.119 4.779 4.660 0.000 0.000 0.330 92 W C -0.234 176.242 176.519 -0.072 0.000 1.334 92 W CA -0.046 57.267 57.345 -0.052 0.000 1.227 92 W CB 0.497 29.962 29.460 0.008 0.000 1.178 92 W HN 0.032 nan 8.180 nan 0.000 0.560 93 K N 4.778 124.478 120.400 -1.167 0.000 2.263 93 K HA 0.188 4.509 4.320 0.000 0.000 0.272 93 K C -0.673 175.047 176.600 -1.467 0.000 1.033 93 K CA -0.551 55.103 56.287 -1.056 0.000 0.884 93 K CB 0.765 32.917 32.500 -0.579 0.000 1.107 93 K HN 0.429 nan 8.250 nan 0.000 0.460 94 E N 0.841 120.311 120.200 -1.216 0.000 2.502 94 E HA -0.050 4.301 4.350 0.000 0.000 0.261 94 E C 0.672 177.045 176.600 -0.378 0.000 0.974 94 E CA 0.625 56.539 56.400 -0.811 0.000 0.936 94 E CB 0.396 29.896 29.700 -0.334 0.000 0.926 94 E HN 0.516 nan 8.360 nan 0.000 0.459 95 T N 2.687 117.137 114.554 -0.174 0.000 2.737 95 T HA -0.204 4.146 4.350 0.000 0.000 0.269 95 T C 1.624 176.337 174.700 0.021 0.000 1.040 95 T CA 1.018 63.126 62.100 0.012 0.000 1.142 95 T CB -0.133 68.883 68.868 0.247 0.000 0.861 95 T HN 0.356 nan 8.240 nan 0.000 0.456 96 L N 1.281 122.528 121.223 0.040 0.000 2.042 96 L HA -0.059 4.281 4.340 0.000 0.000 0.210 96 L C 2.099 178.931 176.870 -0.062 0.000 1.076 96 L CA 1.812 56.641 54.840 -0.018 0.000 0.749 96 L CB -0.518 41.572 42.059 0.051 0.000 0.893 96 L HN 0.111 nan 8.230 nan 0.000 0.432 97 K N -1.123 119.258 120.400 -0.032 0.000 2.057 97 K HA -0.085 4.235 4.320 0.000 0.000 0.206 97 K C 1.928 178.568 176.600 0.067 0.000 1.050 97 K CA 1.461 57.757 56.287 0.016 0.000 0.935 97 K CB -0.317 32.194 32.500 0.019 0.000 0.715 97 K HN 0.277 nan 8.250 nan 0.000 0.439 98 V N 2.017 121.989 119.914 0.097 0.000 2.332 98 V HA -0.254 3.866 4.120 0.000 0.000 0.248 98 V C 2.264 178.456 176.094 0.164 0.000 1.055 98 V CA 1.613 64.053 62.300 0.234 0.000 1.038 98 V CB -0.490 31.451 31.823 0.196 0.000 0.651 98 V HN 0.259 nan 8.190 nan 0.000 0.450 99 L N -0.442 120.765 121.223 -0.027 0.000 2.017 99 L HA -0.205 4.135 4.340 0.000 0.000 0.208 99 L C 2.794 179.568 176.870 -0.160 0.000 1.073 99 L CA 2.051 56.768 54.840 -0.204 0.000 0.745 99 L CB -0.560 41.100 42.059 -0.666 0.000 0.894 99 L HN 0.271 nan 8.230 nan 0.000 0.432 100 R N -0.580 119.830 120.500 -0.149 0.000 2.082 100 R HA -0.288 4.052 4.340 0.000 0.000 0.234 100 R C 2.416 178.706 176.300 -0.017 0.000 1.136 100 R CA 2.261 58.390 56.100 0.049 0.000 0.935 100 R CB -0.541 29.802 30.300 0.070 0.000 0.842 100 R HN 0.399 nan 8.270 nan 0.000 0.430 101 H N -0.411 118.519 119.070 -0.233 0.000 2.321 101 H HA -0.205 4.351 4.556 0.000 0.000 0.295 101 H C 1.903 176.946 175.328 -0.475 0.000 1.102 101 H CA 2.452 58.185 56.048 -0.525 0.000 1.266 101 H CB -0.189 28.901 29.762 -1.120 0.000 1.363 101 H HN 0.392 nan 8.280 nan 0.000 0.492 102 H N -1.109 117.908 119.070 -0.088 0.000 2.524 102 H HA -0.061 4.495 4.556 0.000 0.000 0.282 102 H C 2.032 177.329 175.328 -0.052 0.000 1.016 102 H CA 1.244 57.257 56.048 -0.059 0.000 1.270 102 H CB 0.296 30.085 29.762 0.044 0.000 1.394 102 H HN 0.473 nan 8.280 nan 0.000 0.568 103 Q N 1.139 120.987 119.800 0.079 0.000 2.089 103 Q HA -0.057 4.283 4.340 0.000 0.000 0.195 103 Q C 2.019 178.016 176.000 -0.005 0.000 0.963 103 Q CA 1.031 56.899 55.803 0.109 0.000 0.834 103 Q CB 0.242 29.140 28.738 0.267 0.000 0.906 103 Q HN 0.436 nan 8.270 nan 0.000 0.452 104 E N 0.456 120.609 120.200 -0.078 0.000 2.058 104 E HA -0.252 4.098 4.350 0.000 0.000 0.194 104 E C 1.865 178.359 176.600 -0.176 0.000 0.997 104 E CA 1.310 57.632 56.400 -0.130 0.000 0.801 104 E CB -0.203 29.385 29.700 -0.186 0.000 0.746 104 E HN 0.287 nan 8.360 nan 0.000 0.450 105 K N 1.120 121.345 120.400 -0.292 0.000 2.113 105 K HA -0.170 4.150 4.320 0.000 0.000 0.208 105 K C 2.118 178.644 176.600 -0.124 0.000 1.047 105 K CA 1.039 57.159 56.287 -0.279 0.000 0.928 105 K CB -0.083 32.168 32.500 -0.415 0.000 0.716 105 K HN 0.100 nan 8.250 nan 0.000 0.446 106 L N 0.830 122.017 121.223 -0.060 0.000 2.291 106 L HA -0.086 4.254 4.340 0.000 0.000 0.214 106 L C 0.548 177.409 176.870 -0.016 0.000 1.120 106 L CA 0.846 55.681 54.840 -0.009 0.000 0.799 106 L CB -0.113 41.967 42.059 0.035 0.000 0.925 106 L HN 0.179 nan 8.230 nan 0.000 0.446 107 E N 0.585 120.766 120.200 -0.032 0.000 2.392 107 E HA 0.430 4.780 4.350 0.000 0.000 0.307 107 E C -0.072 176.504 176.600 -0.040 0.000 1.505 107 E CA -0.216 56.167 56.400 -0.029 0.000 1.716 107 E CB 0.236 29.919 29.700 -0.029 0.000 1.450 107 E HN 0.345 nan 8.360 nan 0.000 0.484 148 V N 2.356 122.278 119.914 0.013 0.000 2.585 148 V HA 0.245 4.365 4.120 0.000 0.000 0.296 148 V C -1.932 174.184 176.094 0.037 0.000 1.035 148 V CA -0.674 61.639 62.300 0.022 0.000 1.084 148 V CB 0.368 32.200 31.823 0.016 0.000 0.953 148 V HN 0.391 nan 8.190 nan 0.000 0.483 149 P HA 0.202 nan 4.420 nan 0.000 0.268 149 P C -0.533 176.816 177.300 0.082 0.000 1.205 149 P CA -0.161 62.980 63.100 0.069 0.000 0.771 149 P CB 0.425 32.169 31.700 0.073 0.000 0.858 150 K N 1.489 121.949 120.400 0.100 0.000 2.183 150 K HA 0.365 4.685 4.320 0.000 0.000 0.274 150 K C -0.638 176.047 176.600 0.142 0.000 1.009 150 K CA -0.893 55.463 56.287 0.115 0.000 0.888 150 K CB 1.209 33.777 32.500 0.113 0.000 1.078 150 K HN 0.164 nan 8.250 nan 0.000 0.459 151 V N 4.304 124.331 119.914 0.187 0.000 2.530 151 V HA 0.146 4.266 4.120 0.000 0.000 0.282 151 V C 0.111 176.341 176.094 0.227 0.000 1.048 151 V CA -0.290 62.130 62.300 0.200 0.000 0.997 151 V CB 0.560 32.518 31.823 0.225 0.000 0.987 151 V HN 0.608 nan 8.190 nan 0.000 0.477 152 K N 4.061 124.550 120.400 0.149 0.000 2.324 152 K HA 0.527 4.847 4.320 0.000 0.000 0.253 152 K C -0.949 175.698 176.600 0.078 0.000 0.932 152 K CA -1.027 55.337 56.287 0.129 0.000 0.799 152 K CB 2.721 35.268 32.500 0.078 0.000 1.154 152 K HN 0.488 nan 8.250 nan 0.000 0.425 153 L N 3.321 124.587 121.223 0.072 0.000 2.319 153 L HA 0.306 4.646 4.340 0.000 0.000 0.280 153 L C -0.641 176.228 176.870 -0.002 0.000 1.099 153 L CA -0.081 54.782 54.840 0.038 0.000 0.828 153 L CB 0.301 42.397 42.059 0.063 0.000 1.150 153 L HN 0.542 nan 8.230 nan 0.000 0.442 154 L N 6.540 127.734 121.223 -0.048 0.000 2.295 154 L HA 0.626 4.966 4.340 0.000 0.000 0.285 154 L C -0.559 176.246 176.870 -0.109 0.000 1.035 154 L CA -0.386 54.377 54.840 -0.129 0.000 0.806 154 L CB 1.097 42.977 42.059 -0.299 0.000 1.214 154 L HN 1.060 nan 8.230 nan 0.000 0.426 155 C N 1.657 120.889 119.300 -0.114 0.000 3.272 155 C HA 0.877 5.337 4.460 0.000 0.000 0.363 155 C C 0.187 175.105 174.990 -0.120 0.000 1.514 155 C CA -0.373 58.587 59.018 -0.096 0.000 1.185 155 C CB 0.976 28.661 27.740 -0.092 0.000 1.716 155 C HN 0.869 nan 8.230 nan 0.000 0.440 156 G N -0.638 108.091 108.800 -0.119 0.000 2.552 156 G HA2 0.661 4.621 3.960 0.000 0.000 0.324 156 G HA3 0.661 4.621 3.960 0.000 0.000 0.324 156 G C 0.822 175.613 174.900 -0.182 0.000 1.217 156 G CA -0.064 44.955 45.100 -0.135 0.000 0.989 156 G HN 1.820 nan 8.290 nan 0.000 0.490 157 A N 0.031 122.738 122.820 -0.188 0.000 1.902 157 A HA -0.074 4.246 4.320 0.000 0.000 0.217 157 A C 2.067 179.483 177.584 -0.280 0.000 1.181 157 A CA 2.334 54.230 52.037 -0.236 0.000 0.623 157 A CB -0.618 18.266 19.000 -0.193 0.000 0.818 157 A HN 0.738 nan 8.150 nan 0.000 0.443 158 D N 0.432 120.710 120.400 -0.203 0.000 2.133 158 D HA -0.241 4.399 4.640 0.000 0.000 0.195 158 D C 1.881 178.062 176.300 -0.199 0.000 0.997 158 D CA 1.689 55.583 54.000 -0.177 0.000 0.840 158 D CB -0.875 39.861 40.800 -0.107 0.000 0.947 158 D HN 0.460 nan 8.370 nan 0.000 0.452 159 L N -0.608 120.503 121.223 -0.187 0.000 2.056 159 L HA -0.102 4.238 4.340 0.000 0.000 0.207 159 L C 2.608 179.179 176.870 -0.497 0.000 1.078 159 L CA 0.910 55.654 54.840 -0.160 0.000 0.749 159 L CB -0.321 41.690 42.059 -0.079 0.000 0.901 159 L HN 0.071 nan 8.230 nan 0.000 0.433 160 L N 0.089 120.929 121.223 -0.640 0.000 1.989 160 L HA -0.265 4.075 4.340 0.000 0.000 0.211 160 L C 2.268 178.442 176.870 -1.160 0.000 1.071 160 L CA 2.026 56.261 54.840 -1.008 0.000 0.749 160 L CB -0.674 40.999 42.059 -0.643 0.000 0.890 160 L HN 0.296 nan 8.230 nan 0.000 0.431 161 E N -0.686 118.893 120.200 -1.035 0.000 2.268 161 E HA -0.171 4.179 4.350 0.000 0.000 0.195 161 E C 2.149 178.455 176.600 -0.490 0.000 0.995 161 E CA 1.071 56.717 56.400 -1.257 0.000 0.836 161 E CB -0.169 29.050 29.700 -0.802 0.000 0.763 161 E HN 0.752 nan 8.360 nan 0.000 0.491 162 S N 0.141 115.685 115.700 -0.261 0.000 2.474 162 S HA -0.101 4.370 4.470 0.000 0.000 0.235 162 S C 1.671 176.449 174.600 0.295 0.000 0.997 162 S CA 0.392 58.651 58.200 0.099 0.000 0.949 162 S CB -0.632 62.733 63.200 0.276 0.000 0.766 162 S HN 0.304 nan 8.310 nan 0.000 0.517 163 F N 1.532 121.406 119.950 -0.127 0.000 2.307 163 F HA -0.101 4.426 4.527 0.000 0.000 0.301 163 F C 2.678 178.567 175.800 0.147 0.000 1.076 163 F CA 0.445 58.319 58.000 -0.210 0.000 1.383 163 F CB -0.165 38.741 39.000 -0.157 0.000 1.055 163 F HN 0.432 nan 8.300 nan 0.000 0.526 164 A N -0.262 122.830 122.820 0.453 0.000 2.178 164 A HA 0.119 4.440 4.320 0.000 0.000 0.211 164 A C 0.859 178.594 177.584 0.252 0.000 1.157 164 A CA 0.036 52.286 52.037 0.354 0.000 0.780 164 A CB -0.498 18.758 19.000 0.427 0.000 0.828 164 A HN -0.011 nan 8.150 nan 0.000 0.476 165 V N 2.416 122.489 119.914 0.265 0.000 2.493 165 V HA 0.086 4.207 4.120 0.000 0.000 0.292 165 V C -2.261 173.946 176.094 0.188 0.000 1.016 165 V CA -0.958 61.462 62.300 0.200 0.000 1.097 165 V CB 0.204 32.145 31.823 0.197 0.000 0.947 165 V HN 0.268 nan 8.190 nan 0.000 0.479 166 P HA 0.132 nan 4.420 nan 0.000 0.264 166 P C 0.452 177.809 177.300 0.095 0.000 1.193 166 P CA 0.210 63.372 63.100 0.104 0.000 0.763 166 P CB 0.166 31.907 31.700 0.070 0.000 0.810 167 N N 0.063 118.824 118.700 0.100 0.000 2.863 167 N HA -0.192 4.548 4.740 0.000 0.000 0.245 167 N C 0.540 176.097 175.510 0.078 0.000 1.001 167 N CA 0.565 53.662 53.050 0.078 0.000 0.901 167 N CB -1.407 37.104 38.487 0.040 0.000 1.124 167 N HN 0.307 nan 8.380 nan 0.000 0.582 168 L N -1.267 120.040 121.223 0.140 0.000 2.127 168 L HA 0.186 4.527 4.340 0.000 0.000 0.203 168 L C 0.085 176.977 176.870 0.037 0.000 1.080 168 L CA 1.471 56.364 54.840 0.088 0.000 0.768 168 L CB 0.097 42.285 42.059 0.216 0.000 0.924 168 L HN 0.258 nan 8.230 nan 0.000 0.444 169 W N 0.532 121.902 121.300 0.116 0.000 2.739 169 W HA 0.441 5.102 4.660 0.001 0.000 0.331 169 W C -0.234 176.309 176.519 0.040 0.000 1.049 169 W CA -0.934 56.469 57.345 0.096 0.000 1.234 169 W CB 0.818 30.306 29.460 0.047 0.000 1.404 169 W HN -0.321 nan 8.180 nan 0.000 0.477 170 K N 1.474 122.025 120.400 0.252 0.000 2.401 170 K HA 0.049 4.369 4.320 0.000 0.000 0.278 170 K C 1.276 177.942 176.600 0.110 0.000 1.018 170 K CA 0.389 56.766 56.287 0.149 0.000 0.981 170 K CB 1.021 33.591 32.500 0.117 0.000 0.933 170 K HN 0.626 nan 8.250 nan 0.000 0.477 171 S N 2.518 118.258 115.700 0.065 0.000 2.383 171 S HA -0.192 4.278 4.470 0.000 0.000 0.229 171 S C 1.275 175.870 174.600 -0.008 0.000 1.030 171 S CA 1.289 59.497 58.200 0.013 0.000 1.002 171 S CB -0.218 62.991 63.200 0.015 0.000 0.829 171 S HN 0.635 nan 8.310 nan 0.000 0.467 172 E N 1.908 122.119 120.200 0.018 0.000 2.204 172 E HA -0.035 4.315 4.350 0.000 0.000 0.194 172 E C 1.446 178.052 176.600 0.010 0.000 0.989 172 E CA 1.150 57.557 56.400 0.012 0.000 0.824 172 E CB -0.483 29.233 29.700 0.025 0.000 0.756 172 E HN 0.503 nan 8.360 nan 0.000 0.477 173 D N 0.457 120.878 120.400 0.034 0.000 2.097 173 D HA -0.084 4.557 4.640 0.000 0.000 0.197 173 D C 1.852 178.137 176.300 -0.025 0.000 0.984 173 D CA 0.783 54.819 54.000 0.060 0.000 0.826 173 D CB -0.169 40.726 40.800 0.157 0.000 0.973 173 D HN 0.165 nan 8.370 nan 0.000 0.460 174 I N 0.736 121.207 120.570 -0.164 0.000 2.127 174 I HA -0.307 3.863 4.170 0.000 0.000 0.241 174 I C 2.263 178.246 176.117 -0.223 0.000 1.075 174 I CA 1.271 62.310 61.300 -0.434 0.000 1.334 174 I CB -0.535 37.083 38.000 -0.637 0.000 1.040 174 I HN 0.022 nan 8.210 nan 0.000 0.405 175 T N 0.175 114.643 114.554 -0.143 0.000 2.635 175 T HA -0.287 4.063 4.350 0.000 0.000 0.267 175 T C 1.863 176.472 174.700 -0.151 0.000 1.040 175 T CA 1.614 63.635 62.100 -0.132 0.000 1.156 175 T CB -0.373 68.453 68.868 -0.070 0.000 0.863 175 T HN 0.429 nan 8.240 nan 0.000 0.430 176 Q N -0.015 119.751 119.800 -0.056 0.000 2.119 176 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 176 Q C 2.436 178.500 176.000 0.107 0.000 0.972 176 Q CA 0.998 56.808 55.803 0.011 0.000 0.847 176 Q CB -0.334 28.453 28.738 0.080 0.000 0.903 176 Q HN 0.543 nan 8.270 nan 0.000 0.433 177 I N 0.495 121.122 120.570 0.096 0.000 2.142 177 I HA -0.244 3.927 4.170 0.000 0.000 0.240 177 I C 2.393 178.602 176.117 0.152 0.000 1.078 177 I CA 1.292 62.700 61.300 0.181 0.000 1.343 177 I CB -0.499 37.562 38.000 0.101 0.000 1.046 177 I HN 0.149 nan 8.210 nan 0.000 0.405 178 V N -1.150 118.778 119.914 0.023 0.000 2.667 178 V HA -0.023 4.097 4.120 0.000 0.000 0.252 178 V C 2.346 178.386 176.094 -0.090 0.000 1.065 178 V CA 1.407 63.710 62.300 0.005 0.000 1.083 178 V CB -0.973 30.864 31.823 0.024 0.000 0.692 178 V HN 0.321 nan 8.190 nan 0.000 0.468 179 A N 1.259 123.925 122.820 -0.258 0.000 1.878 179 A HA 0.035 4.355 4.320 0.000 0.000 0.213 179 A C 2.001 179.506 177.584 -0.131 0.000 1.192 179 A CA 1.340 53.190 52.037 -0.311 0.000 0.619 179 A CB -0.545 18.139 19.000 -0.526 0.000 0.837 179 A HN 0.574 nan 8.150 nan 0.000 0.446 180 N N -1.894 116.718 118.700 -0.146 0.000 2.422 180 N HA 0.089 4.829 4.740 0.000 0.000 0.181 180 N C 0.575 175.723 175.510 -0.602 0.000 1.080 180 N CA 0.953 53.794 53.050 -0.347 0.000 0.893 180 N CB 0.027 38.258 38.487 -0.427 0.000 0.973 180 N HN 0.667 nan 8.380 nan 0.000 0.456 181 Y N -0.360 119.949 120.300 0.015 0.000 3.208 181 Y HA 0.463 5.013 4.550 0.000 0.000 0.205 181 Y C 1.314 177.242 175.900 0.046 0.000 0.923 181 Y CA 0.248 58.372 58.100 0.040 0.000 1.596 181 Y CB 0.186 38.676 38.460 0.050 0.000 1.478 181 Y HN 0.005 nan 8.280 nan 0.000 0.409 182 G N 0.533 109.467 108.800 0.224 0.000 2.484 182 G HA2 0.089 4.049 3.960 0.000 0.000 0.685 182 G HA3 0.089 4.049 3.960 0.000 0.000 0.685 182 G C -1.843 173.126 174.900 0.115 0.000 1.294 182 G CA -0.999 44.178 45.100 0.129 0.000 0.879 182 G HN 0.193 nan 8.290 nan 0.000 0.646 183 L N 0.477 121.739 121.223 0.064 0.000 2.365 183 L HA 0.700 5.040 4.340 0.000 0.000 0.273 183 L C 0.118 177.000 176.870 0.020 0.000 1.000 183 L CA -0.997 53.863 54.840 0.033 0.000 0.819 183 L CB 2.103 44.165 42.059 0.006 0.000 1.284 183 L HN 0.510 nan 8.230 nan 0.000 0.418 184 I N 2.566 123.133 120.570 -0.006 0.000 2.420 184 I HA 0.222 4.393 4.170 0.000 0.000 0.282 184 I C -0.641 175.416 176.117 -0.101 0.000 1.019 184 I CA -0.332 60.948 61.300 -0.033 0.000 1.130 184 I CB 1.795 39.770 38.000 -0.042 0.000 1.262 184 I HN 0.537 nan 8.210 nan 0.000 0.454 185 C N 8.163 127.385 119.300 -0.130 0.000 2.239 185 C HA 0.594 5.054 4.460 0.000 0.000 0.323 185 C C 0.230 175.112 174.990 -0.181 0.000 1.205 185 C CA -0.243 58.681 59.018 -0.156 0.000 1.584 185 C CB -0.033 27.613 27.740 -0.157 0.000 2.201 185 C HN 0.551 nan 8.230 nan 0.000 0.475 186 V N 6.005 125.819 119.914 -0.168 0.000 2.567 186 V HA 0.817 4.937 4.120 0.000 0.000 0.289 186 V C 0.478 176.473 176.094 -0.165 0.000 1.049 186 V CA 0.182 62.381 62.300 -0.169 0.000 0.969 186 V CB 1.761 33.507 31.823 -0.129 0.000 0.995 186 V HN 0.978 nan 8.190 nan 0.000 0.471 187 T N 3.259 117.701 114.554 -0.187 0.000 2.927 187 T HA 0.239 4.590 4.350 0.000 0.000 0.350 187 T C 0.147 174.710 174.700 -0.228 0.000 1.746 187 T CA -0.584 61.406 62.100 -0.183 0.000 1.081 187 T CB 1.394 70.157 68.868 -0.174 0.000 1.551 187 T HN 0.702 nan 8.240 nan 0.000 0.489 188 R N 1.453 121.835 120.500 -0.197 0.000 2.280 188 R HA 0.487 4.827 4.340 0.000 0.000 0.195 188 R C 0.634 176.814 176.300 -0.200 0.000 0.935 188 R CA 0.690 56.658 56.100 -0.219 0.000 1.033 188 R CB -0.009 30.208 30.300 -0.139 0.000 0.964 188 R HN 0.535 nan 8.270 nan 0.000 0.489 189 A N 0.181 122.904 122.820 -0.162 0.000 3.056 189 A HA 0.372 4.692 4.320 0.000 0.000 0.328 189 A C 0.877 178.389 177.584 -0.120 0.000 1.233 189 A CA -0.354 51.612 52.037 -0.117 0.000 0.965 189 A CB 0.586 19.536 19.000 -0.084 0.000 1.123 189 A HN 0.383 nan 8.150 nan 0.000 0.502 190 G N 0.998 109.705 108.800 -0.156 0.000 2.446 190 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 190 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 190 G C 1.407 176.279 174.900 -0.046 0.000 1.168 190 G CA 1.043 46.066 45.100 -0.128 0.000 0.771 190 G HN 0.616 nan 8.290 nan 0.000 0.551 191 N N 0.767 119.455 118.700 -0.021 0.000 2.149 191 N HA -0.116 4.625 4.740 0.000 0.000 0.188 191 N C 1.800 177.331 175.510 0.035 0.000 1.019 191 N CA 1.466 54.526 53.050 0.016 0.000 0.857 191 N CB -0.180 38.318 38.487 0.019 0.000 0.997 191 N HN 0.201 nan 8.380 nan 0.000 0.426 192 D N 0.420 120.831 120.400 0.018 0.000 2.117 192 D HA -0.061 4.580 4.640 0.000 0.000 0.197 192 D C 1.848 178.192 176.300 0.073 0.000 0.987 192 D CA 1.192 55.216 54.000 0.041 0.000 0.829 192 D CB -0.209 40.591 40.800 0.001 0.000 0.961 192 D HN 0.276 nan 8.370 nan 0.000 0.460 193 A N 0.430 123.262 122.820 0.021 0.000 1.898 193 A HA -0.192 4.129 4.320 0.000 0.000 0.216 193 A C 2.049 179.709 177.584 0.126 0.000 1.181 193 A CA 1.155 53.211 52.037 0.030 0.000 0.620 193 A CB -0.425 18.543 19.000 -0.054 0.000 0.819 193 A HN 0.153 nan 8.150 nan 0.000 0.442 194 Q N -0.402 119.458 119.800 0.101 0.000 2.079 194 Q HA -0.183 4.158 4.340 0.000 0.000 0.200 194 Q C 2.117 178.248 176.000 0.218 0.000 0.974 194 Q CA 1.577 57.467 55.803 0.145 0.000 0.840 194 Q CB -0.272 28.529 28.738 0.105 0.000 0.898 194 Q HN 0.738 nan 8.270 nan 0.000 0.430 195 K N 0.344 120.859 120.400 0.192 0.000 2.026 195 K HA -0.155 4.166 4.320 0.000 0.000 0.208 195 K C 1.991 178.756 176.600 0.276 0.000 1.048 195 K CA 0.867 57.297 56.287 0.239 0.000 0.929 195 K CB -0.189 32.411 32.500 0.167 0.000 0.713 195 K HN 0.040 nan 8.250 nan 0.000 0.439 196 F N 1.854 121.864 119.950 0.101 0.000 2.095 196 F HA -0.215 4.312 4.527 0.000 0.000 0.298 196 F C 1.864 177.718 175.800 0.089 0.000 1.104 196 F CA 1.581 59.621 58.000 0.067 0.000 1.232 196 F CB -0.152 38.855 39.000 0.012 0.000 0.987 196 F HN -0.012 nan 8.300 nan 0.000 0.475 197 I N -0.940 119.787 120.570 0.263 0.000 2.226 197 I HA -0.329 3.841 4.170 0.000 0.000 0.245 197 I C 2.290 178.535 176.117 0.212 0.000 1.100 197 I CA 1.627 63.053 61.300 0.212 0.000 1.374 197 I CB -0.724 37.423 38.000 0.245 0.000 1.057 197 I HN 0.280 nan 8.210 nan 0.000 0.413 198 Y N 1.931 122.326 120.300 0.158 0.000 2.242 198 Y HA -0.196 4.355 4.550 0.001 0.000 0.291 198 Y C 2.118 177.986 175.900 -0.054 0.000 1.137 198 Y CA 1.483 59.650 58.100 0.111 0.000 1.181 198 Y CB -0.323 38.162 38.460 0.043 0.000 0.989 198 Y HN 0.175 nan 8.280 nan 0.000 0.527 199 E N -0.108 119.855 120.200 -0.394 0.000 2.511 199 E HA -0.005 4.345 4.350 0.000 0.000 0.196 199 E C 0.140 176.498 176.600 -0.403 0.000 1.066 199 E CA 0.390 56.479 56.400 -0.518 0.000 0.871 199 E CB 0.107 29.631 29.700 -0.292 0.000 0.863 199 E HN 0.164 nan 8.360 nan 0.000 0.520 200 S N 0.350 115.868 115.700 -0.303 0.000 2.456 200 S HA 0.098 4.568 4.470 0.000 0.000 0.316 200 S C 0.155 174.720 174.600 -0.058 0.000 1.089 200 S CA -0.819 57.262 58.200 -0.199 0.000 1.101 200 S CB 1.133 64.205 63.200 -0.213 0.000 0.995 200 S HN -0.091 nan 8.310 nan 0.000 0.468 201 D N 3.511 123.875 120.400 -0.059 0.000 2.123 201 D HA -0.119 4.521 4.640 0.000 0.000 0.196 201 D C 1.961 178.320 176.300 0.099 0.000 0.992 201 D CA 1.275 55.288 54.000 0.021 0.000 0.833 201 D CB -0.088 40.704 40.800 -0.012 0.000 0.954 201 D HN 0.425 nan 8.370 nan 0.000 0.455 202 V N 0.609 120.570 119.914 0.078 0.000 2.358 202 V HA -0.174 3.946 4.120 0.000 0.000 0.246 202 V C 2.540 178.751 176.094 0.195 0.000 1.047 202 V CA 1.052 63.437 62.300 0.142 0.000 1.035 202 V CB -0.436 31.439 31.823 0.087 0.000 0.658 202 V HN 0.225 nan 8.190 nan 0.000 0.452 203 L N -0.917 120.393 121.223 0.145 0.000 2.027 203 L HA -0.193 4.147 4.340 0.000 0.000 0.206 203 L C 2.486 179.448 176.870 0.153 0.000 1.074 203 L CA 2.104 57.043 54.840 0.165 0.000 0.745 203 L CB -0.694 41.464 42.059 0.165 0.000 0.898 203 L HN 0.560 nan 8.230 nan 0.000 0.433 204 W N 2.310 123.608 121.300 -0.003 0.000 2.318 204 W HA -0.300 4.360 4.660 -0.000 0.000 0.313 204 W C 2.477 178.974 176.519 -0.037 0.000 1.221 204 W CA 2.125 59.463 57.345 -0.013 0.000 1.266 204 W CB -0.166 29.268 29.460 -0.044 0.000 1.150 204 W HN 0.188 nan 8.180 nan 0.000 0.496 205 K N -0.474 119.933 120.400 0.013 0.000 2.063 205 K HA -0.229 4.091 4.320 0.000 0.000 0.208 205 K C 1.202 177.520 176.600 -0.470 0.000 1.048 205 K CA 1.641 57.787 56.287 -0.235 0.000 0.928 205 K CB -0.631 31.738 32.500 -0.218 0.000 0.713 205 K HN 0.185 nan 8.250 nan 0.000 0.442 206 H N 0.114 119.129 119.070 -0.092 0.000 2.550 206 H HA 0.069 4.626 4.556 0.001 0.000 0.304 206 H C 1.237 176.481 175.328 -0.140 0.000 1.086 206 H CA 0.010 56.002 56.048 -0.094 0.000 1.089 206 H CB 0.420 30.159 29.762 -0.037 0.000 1.528 206 H HN 0.339 nan 8.280 nan 0.000 0.539 207 R N 0.845 121.224 120.500 -0.202 0.000 2.152 207 R HA -0.117 4.223 4.340 0.000 0.000 0.232 207 R C 1.634 177.796 176.300 -0.230 0.000 1.117 207 R CA 1.684 57.633 56.100 -0.250 0.000 0.981 207 R CB -0.157 29.834 30.300 -0.515 0.000 0.870 207 R HN 0.161 nan 8.270 nan 0.000 0.451 208 S N -0.398 115.182 115.700 -0.200 0.000 2.481 208 S HA -0.089 4.382 4.470 0.000 0.000 0.231 208 S C 1.423 175.923 174.600 -0.166 0.000 0.996 208 S CA 0.968 59.082 58.200 -0.143 0.000 0.942 208 S CB -0.358 62.795 63.200 -0.079 0.000 0.768 208 S HN 0.578 nan 8.310 nan 0.000 0.520 209 N N 0.195 118.816 118.700 -0.132 0.000 2.270 209 N HA 0.319 5.060 4.740 0.000 0.000 0.198 209 N C -0.824 174.547 175.510 -0.231 0.000 1.117 209 N CA -0.067 52.916 53.050 -0.113 0.000 0.845 209 N CB 0.265 38.766 38.487 0.024 0.000 0.980 209 N HN 0.416 nan 8.380 nan 0.000 0.486 210 I N 1.393 121.760 120.570 -0.339 0.000 2.418 210 I HA 0.238 4.409 4.170 0.000 0.000 0.287 210 I C -0.783 175.102 176.117 -0.386 0.000 1.008 210 I CA -0.687 60.460 61.300 -0.255 0.000 1.104 210 I CB 1.355 39.299 38.000 -0.093 0.000 1.264 210 I HN 0.031 nan 8.210 nan 0.000 0.438 211 H N 5.845 124.889 119.070 -0.043 0.000 2.539 211 H HA 0.392 4.948 4.556 0.000 0.000 0.332 211 H C -0.715 174.475 175.328 -0.231 0.000 1.031 211 H CA -0.654 55.336 56.048 -0.097 0.000 1.206 211 H CB 2.435 32.158 29.762 -0.064 0.000 1.446 211 H HN 0.195 nan 8.280 nan 0.000 0.496 212 V N 4.652 124.491 119.914 -0.125 0.000 2.383 212 V HA 0.124 4.245 4.120 0.000 0.000 0.275 212 V C 0.284 176.175 176.094 -0.339 0.000 1.036 212 V CA -0.648 61.540 62.300 -0.187 0.000 0.889 212 V CB 1.424 33.188 31.823 -0.099 0.000 0.985 212 V HN 0.450 nan 8.190 nan 0.000 0.459 213 V N 5.415 125.097 119.914 -0.387 0.000 2.357 213 V HA 0.373 4.493 4.120 0.000 0.000 0.284 213 V C 0.192 176.116 176.094 -0.283 0.000 1.018 213 V CA -0.987 61.059 62.300 -0.425 0.000 0.841 213 V CB 1.387 32.950 31.823 -0.433 0.000 0.991 213 V HN 0.807 nan 8.190 nan 0.000 0.437 214 N N 3.533 122.067 118.700 -0.276 0.000 2.475 214 N HA 0.145 4.885 4.740 0.000 0.000 0.267 214 N C -0.145 175.047 175.510 -0.530 0.000 1.169 214 N CA -0.163 52.582 53.050 -0.509 0.000 0.947 214 N CB 1.549 39.569 38.487 -0.778 0.000 1.061 214 N HN 0.740 nan 8.380 nan 0.000 0.466 215 E N 2.111 122.011 120.200 -0.501 0.000 2.063 215 E HA 0.161 4.511 4.350 0.000 0.000 0.265 215 E C -0.229 176.183 176.600 -0.313 0.000 0.919 215 E CA -0.505 55.727 56.400 -0.281 0.000 0.756 215 E CB 0.067 29.676 29.700 -0.152 0.000 1.120 215 E HN 0.503 nan 8.360 nan 0.000 0.414 216 W N 3.720 125.028 121.300 0.013 0.000 2.584 216 W HA 0.216 4.876 4.660 0.000 0.000 0.264 216 W C 0.437 176.962 176.519 0.010 0.000 1.264 216 W CA -0.239 57.114 57.345 0.012 0.000 1.306 216 W CB 0.316 29.787 29.460 0.018 0.000 1.110 216 W HN 0.409 nan 8.180 nan 0.000 0.606 217 I N 1.657 122.341 120.570 0.190 0.000 2.317 217 I HA 0.253 4.423 4.170 0.000 0.000 0.286 217 I C 0.635 176.788 176.117 0.060 0.000 1.119 217 I CA -0.758 60.614 61.300 0.120 0.000 1.228 217 I CB -0.331 37.730 38.000 0.102 0.000 1.476 217 I HN -0.198 nan 8.210 nan 0.000 0.514 218 A N 4.497 127.345 122.820 0.047 0.000 2.511 218 A HA 0.293 4.613 4.320 0.000 0.000 0.242 218 A C 0.329 177.916 177.584 0.006 0.000 1.069 218 A CA 0.319 52.360 52.037 0.008 0.000 0.763 218 A CB 0.063 19.066 19.000 0.005 0.000 1.001 218 A HN 0.682 nan 8.150 nan 0.000 0.498 219 N N 1.075 119.768 118.700 -0.012 0.000 3.153 219 N HA 0.030 4.770 4.740 0.000 0.000 0.208 219 N C -1.366 174.123 175.510 -0.035 0.000 1.462 219 N CA -0.305 52.737 53.050 -0.012 0.000 0.754 219 N CB 0.830 39.318 38.487 0.002 0.000 1.558 219 N HN 0.731 nan 8.380 nan 0.000 0.605 220 D N 2.986 123.362 120.400 -0.041 0.000 2.767 220 D HA 0.016 4.656 4.640 0.000 0.000 0.231 220 D C 0.004 176.266 176.300 -0.063 0.000 1.105 220 D CA -0.205 53.759 54.000 -0.061 0.000 1.024 220 D CB -0.320 40.447 40.800 -0.056 0.000 1.123 220 D HN 0.502 nan 8.370 nan 0.000 0.470 221 I N 2.218 122.746 120.570 -0.069 0.000 2.501 221 I HA -0.076 4.094 4.170 0.000 0.000 0.305 221 I C 1.134 177.191 176.117 -0.100 0.000 1.197 221 I CA -0.233 61.029 61.300 -0.062 0.000 1.793 221 I CB -0.434 37.541 38.000 -0.042 0.000 1.521 221 I HN 0.197 nan 8.210 nan 0.000 0.843 222 S N 2.550 118.199 115.700 -0.085 0.000 2.603 222 S HA 0.211 4.681 4.470 0.000 0.000 0.268 222 S C 1.220 175.784 174.600 -0.060 0.000 1.317 222 S CA -0.667 57.481 58.200 -0.087 0.000 1.012 222 S CB 1.781 64.940 63.200 -0.070 0.000 0.926 222 S HN 0.473 nan 8.310 nan 0.000 0.539 223 S N 1.821 117.504 115.700 -0.028 0.000 2.368 223 S HA -0.101 4.369 4.470 0.000 0.000 0.225 223 S C 1.994 176.530 174.600 -0.108 0.000 1.030 223 S CA 1.734 59.909 58.200 -0.041 0.000 0.999 223 S CB -0.996 62.204 63.200 0.001 0.000 0.844 223 S HN 0.883 nan 8.310 nan 0.000 0.459 224 T N 2.539 117.045 114.554 -0.080 0.000 2.653 224 T HA -0.159 4.191 4.350 0.000 0.000 0.268 224 T C 1.705 176.355 174.700 -0.082 0.000 1.035 224 T CA 1.393 63.445 62.100 -0.080 0.000 1.154 224 T CB -0.311 68.524 68.868 -0.054 0.000 0.862 224 T HN 0.448 nan 8.240 nan 0.000 0.441 225 K N 0.272 120.632 120.400 -0.067 0.000 2.283 225 K HA 0.047 4.367 4.320 0.000 0.000 0.202 225 K C 2.078 178.639 176.600 -0.065 0.000 1.048 225 K CA 0.644 56.897 56.287 -0.056 0.000 0.948 225 K CB -0.089 32.386 32.500 -0.042 0.000 0.742 225 K HN 0.296 nan 8.250 nan 0.000 0.458 226 I N 1.246 121.762 120.570 -0.091 0.000 2.277 226 I HA -0.167 4.003 4.170 0.000 0.000 0.243 226 I C 2.215 178.238 176.117 -0.157 0.000 1.094 226 I CA 1.229 62.467 61.300 -0.103 0.000 1.393 226 I CB -0.755 37.179 38.000 -0.108 0.000 1.078 226 I HN 0.158 nan 8.210 nan 0.000 0.417 227 R N 0.351 120.699 120.500 -0.253 0.000 2.081 227 R HA -0.193 4.147 4.340 0.000 0.000 0.235 227 R C 2.338 178.578 176.300 -0.100 0.000 1.131 227 R CA 1.404 57.328 56.100 -0.293 0.000 0.960 227 R CB -0.414 29.686 30.300 -0.333 0.000 0.856 227 R HN 0.315 nan 8.270 nan 0.000 0.436 228 R N 0.907 121.363 120.500 -0.074 0.000 2.075 228 R HA -0.073 4.267 4.340 0.000 0.000 0.232 228 R C 2.205 178.492 176.300 -0.021 0.000 1.126 228 R CA 1.469 57.548 56.100 -0.034 0.000 0.963 228 R CB -0.273 30.008 30.300 -0.033 0.000 0.858 228 R HN 0.192 nan 8.270 nan 0.000 0.435 229 A N 1.065 123.869 122.820 -0.027 0.000 1.908 229 A HA -0.125 4.195 4.320 0.000 0.000 0.218 229 A C 2.191 179.775 177.584 0.001 0.000 1.181 229 A CA 1.395 53.426 52.037 -0.011 0.000 0.627 229 A CB -0.573 18.420 19.000 -0.012 0.000 0.818 229 A HN 0.372 nan 8.150 nan 0.000 0.445 230 L N -1.205 120.019 121.223 0.002 0.000 2.027 230 L HA -0.159 4.181 4.340 0.000 0.000 0.206 230 L C 2.776 179.669 176.870 0.039 0.000 1.074 230 L CA 1.329 56.189 54.840 0.033 0.000 0.745 230 L CB -0.491 41.612 42.059 0.075 0.000 0.898 230 L HN 0.324 nan 8.230 nan 0.000 0.433 231 R N 0.170 120.691 120.500 0.036 0.000 2.200 231 R HA -0.132 4.208 4.340 0.000 0.000 0.234 231 R C 1.713 178.025 176.300 0.019 0.000 1.127 231 R CA 1.058 57.178 56.100 0.033 0.000 0.989 231 R CB -0.167 30.150 30.300 0.028 0.000 0.869 231 R HN 0.414 nan 8.270 nan 0.000 0.459 232 R N -0.730 119.777 120.500 0.013 0.000 2.393 232 R HA 0.139 4.479 4.340 0.000 0.000 0.244 232 R C 0.759 177.065 176.300 0.010 0.000 0.920 232 R CA 0.426 56.531 56.100 0.009 0.000 1.076 232 R CB 0.944 31.247 30.300 0.005 0.000 1.119 232 R HN 0.247 nan 8.270 nan 0.000 0.524 233 G N 1.737 110.544 108.800 0.013 0.000 2.179 233 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 233 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 233 G C -0.072 174.835 174.900 0.011 0.000 1.010 233 G CA 0.218 45.325 45.100 0.012 0.000 0.736 233 G HN 0.373 nan 8.290 nan 0.000 0.513 234 Q N -0.011 119.796 119.800 0.012 0.000 2.260 234 Q HA 0.546 4.886 4.340 0.000 0.000 0.238 234 Q C 0.741 176.750 176.000 0.015 0.000 0.948 234 Q CA 0.105 55.916 55.803 0.013 0.000 0.895 234 Q CB 1.323 30.068 28.738 0.011 0.000 1.218 234 Q HN 0.423 nan 8.270 nan 0.000 0.470 235 S N 1.231 116.942 115.700 0.019 0.000 2.564 235 S HA 0.196 4.666 4.470 0.000 0.000 0.278 235 S C 0.532 175.144 174.600 0.021 0.000 1.333 235 S CA -0.536 57.676 58.200 0.019 0.000 1.048 235 S CB 0.165 63.383 63.200 0.030 0.000 0.900 235 S HN 0.642 nan 8.310 nan 0.000 0.505 236 I N 0.535 121.110 120.570 0.007 0.000 4.009 236 I HA 0.486 4.656 4.170 0.000 0.000 0.331 236 I C 0.416 176.526 176.117 -0.012 0.000 1.462 236 I CA -0.880 60.426 61.300 0.010 0.000 1.117 236 I CB -0.006 37.998 38.000 0.007 0.000 1.091 236 I HN 0.415 nan 8.210 nan 0.000 0.410 237 R N 1.616 122.078 120.500 -0.063 0.000 2.538 237 R HA -0.028 4.312 4.340 0.000 0.000 0.282 237 R C -0.326 175.867 176.300 -0.180 0.000 1.009 237 R CA 1.045 56.982 56.100 -0.271 0.000 1.063 237 R CB -0.428 29.631 30.300 -0.402 0.000 0.945 237 R HN 0.437 nan 8.270 nan 0.000 0.414 238 Y N 1.050 121.365 120.300 0.025 0.000 4.879 238 Y HA -0.300 4.250 4.550 0.000 0.000 0.247 238 Y C 0.525 176.437 175.900 0.021 0.000 0.985 238 Y CA 0.656 58.770 58.100 0.022 0.000 2.000 238 Y CB -1.682 36.790 38.460 0.019 0.000 1.519 238 Y HN 0.533 nan 8.280 nan 0.000 0.613 239 L N -0.821 120.463 121.223 0.102 0.000 2.717 239 L HA 0.319 4.660 4.340 0.000 0.000 0.239 239 L C 0.746 177.648 176.870 0.054 0.000 1.086 239 L CA 0.511 55.394 54.840 0.072 0.000 0.897 239 L CB 0.862 42.950 42.059 0.049 0.000 1.214 239 L HN 0.102 nan 8.230 nan 0.000 0.508 240 V N -4.432 115.505 119.914 0.040 0.000 3.130 240 V HA 0.655 4.775 4.120 0.000 0.000 0.310 240 V C -2.867 173.242 176.094 0.024 0.000 1.158 240 V CA -2.434 59.892 62.300 0.043 0.000 1.029 240 V CB 1.586 33.437 31.823 0.047 0.000 1.057 240 V HN -0.171 nan 8.190 nan 0.000 0.436 241 P HA 0.284 nan 4.420 nan 0.000 0.271 241 P C 0.091 177.387 177.300 -0.005 0.000 1.218 241 P CA 0.008 63.115 63.100 0.012 0.000 0.780 241 P CB 0.516 32.220 31.700 0.007 0.000 0.901 242 D N 1.400 121.785 120.400 -0.025 0.000 2.157 242 D HA -0.191 4.449 4.640 0.000 0.000 0.191 242 D C 1.787 178.087 176.300 0.000 0.000 1.004 242 D CA 1.629 55.605 54.000 -0.039 0.000 0.854 242 D CB -0.317 40.461 40.800 -0.038 0.000 0.936 242 D HN 0.375 nan 8.370 nan 0.000 0.446 243 L N 0.314 121.546 121.223 0.016 0.000 2.191 243 L HA -0.129 4.211 4.340 0.000 0.000 0.212 243 L C 2.516 179.434 176.870 0.079 0.000 1.103 243 L CA 0.387 55.253 54.840 0.044 0.000 0.769 243 L CB -0.175 41.899 42.059 0.025 0.000 0.908 243 L HN -0.047 nan 8.230 nan 0.000 0.438 244 V N -0.640 119.308 119.914 0.056 0.000 2.407 244 V HA -0.248 3.873 4.120 0.000 0.000 0.245 244 V C 2.422 178.595 176.094 0.132 0.000 1.041 244 V CA 1.529 63.882 62.300 0.088 0.000 1.040 244 V CB -0.466 31.389 31.823 0.054 0.000 0.671 244 V HN 0.504 nan 8.190 nan 0.000 0.455 245 Q N 0.538 120.383 119.800 0.074 0.000 2.030 245 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 245 Q C 2.215 178.261 176.000 0.077 0.000 0.986 245 Q CA 2.460 58.298 55.803 0.058 0.000 0.843 245 Q CB -0.123 28.612 28.738 -0.006 0.000 0.904 245 Q HN 0.735 nan 8.270 nan 0.000 0.420 246 E N -0.530 119.713 120.200 0.072 0.000 2.085 246 E HA -0.229 4.121 4.350 0.000 0.000 0.194 246 E C 1.792 178.461 176.600 0.115 0.000 0.994 246 E CA 1.460 57.902 56.400 0.071 0.000 0.801 246 E CB -0.332 29.405 29.700 0.062 0.000 0.743 246 E HN 0.450 nan 8.360 nan 0.000 0.453 247 Y N 1.177 121.513 120.300 0.060 0.000 2.128 247 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 247 Y C 1.921 177.890 175.900 0.115 0.000 1.154 247 Y CA 1.603 59.766 58.100 0.104 0.000 1.149 247 Y CB -0.095 38.397 38.460 0.053 0.000 0.976 247 Y HN -0.035 nan 8.280 nan 0.000 0.505 248 I N -0.067 120.611 120.570 0.179 0.000 2.226 248 I HA -0.287 3.883 4.170 0.000 0.000 0.245 248 I C 2.329 178.448 176.117 0.002 0.000 1.100 248 I CA 1.612 62.966 61.300 0.090 0.000 1.374 248 I CB -0.500 37.608 38.000 0.180 0.000 1.057 248 I HN 0.270 nan 8.210 nan 0.000 0.413 249 E N 1.419 121.629 120.200 0.018 0.000 2.012 249 E HA -0.330 4.020 4.350 0.000 0.000 0.211 249 E C 2.159 178.723 176.600 -0.060 0.000 1.029 249 E CA 2.092 58.486 56.400 -0.011 0.000 0.867 249 E CB -0.156 29.541 29.700 -0.004 0.000 0.790 249 E HN 0.194 nan 8.360 nan 0.000 0.482 250 K N -0.462 119.889 120.400 -0.081 0.000 2.097 250 K HA -0.268 4.052 4.320 0.000 0.000 0.214 250 K C 1.746 178.173 176.600 -0.288 0.000 1.052 250 K CA 2.100 58.285 56.287 -0.169 0.000 0.932 250 K CB -0.244 32.152 32.500 -0.172 0.000 0.716 250 K HN 0.414 nan 8.250 nan 0.000 0.455 251 H N -0.117 118.773 119.070 -0.300 0.000 2.539 251 H HA 0.084 4.640 4.556 0.000 0.000 0.269 251 H C -0.085 175.099 175.328 -0.241 0.000 0.980 251 H CA 0.012 55.881 56.048 -0.298 0.000 1.152 251 H CB 0.126 29.599 29.762 -0.481 0.000 1.407 251 H HN 0.303 nan 8.280 nan 0.000 0.564 252 N N 1.538 120.176 118.700 -0.103 0.000 2.686 252 N HA -0.198 4.542 4.740 0.000 0.000 0.261 252 N C 1.193 176.622 175.510 -0.134 0.000 1.001 252 N CA 0.175 53.175 53.050 -0.084 0.000 0.764 252 N CB -1.024 37.422 38.487 -0.069 0.000 0.898 252 N HN 0.453 nan 8.380 nan 0.000 0.544 253 L N -1.014 120.086 121.223 -0.205 0.000 2.017 253 L HA -0.132 4.208 4.340 0.000 0.000 0.208 253 L C 0.617 177.161 176.870 -0.544 0.000 1.073 253 L CA 1.568 56.131 54.840 -0.461 0.000 0.745 253 L CB -0.210 41.479 42.059 -0.617 0.000 0.894 253 L HN 0.268 nan 8.230 nan 0.000 0.432 254 Y N -0.463 119.804 120.300 -0.056 0.000 2.361 254 Y HA 0.420 4.970 4.550 0.000 0.000 0.332 254 Y C 0.431 176.314 175.900 -0.028 0.000 1.101 254 Y CA -0.518 57.560 58.100 -0.037 0.000 1.137 254 Y CB 1.716 40.163 38.460 -0.023 0.000 1.207 254 Y HN 0.011 nan 8.280 nan 0.000 0.463 255 S N -0.995 114.779 115.700 0.124 0.000 2.661 255 S HA 0.268 4.738 4.470 0.000 0.000 0.268 255 S C 0.073 174.705 174.600 0.053 0.000 1.162 255 S CA -0.641 57.596 58.200 0.062 0.000 0.817 255 S CB 0.937 64.149 63.200 0.019 0.000 1.141 255 S HN 0.421 nan 8.310 nan 0.000 0.477 256 S N 0.681 116.399 115.700 0.030 0.000 2.383 256 S HA -0.104 4.366 4.470 0.000 0.000 0.229 256 S C 1.594 176.205 174.600 0.018 0.000 1.030 256 S CA 1.518 59.731 58.200 0.021 0.000 1.002 256 S CB -0.579 62.628 63.200 0.011 0.000 0.829 256 S HN 0.680 nan 8.310 nan 0.000 0.467 257 E N 1.147 121.355 120.200 0.013 0.000 2.017 257 E HA -0.149 4.201 4.350 0.000 0.000 0.193 257 E C 2.555 179.161 176.600 0.010 0.000 0.997 257 E CA 1.528 57.932 56.400 0.007 0.000 0.804 257 E CB -0.223 29.477 29.700 -0.000 0.000 0.757 257 E HN 0.635 nan 8.360 nan 0.000 0.448 258 S N 0.970 116.678 115.700 0.013 0.000 2.370 258 S HA -0.234 4.236 4.470 0.000 0.000 0.226 258 S C 1.935 176.565 174.600 0.049 0.000 1.033 258 S CA 1.588 59.799 58.200 0.018 0.000 1.011 258 S CB -0.332 62.867 63.200 -0.002 0.000 0.852 258 S HN 0.105 nan 8.310 nan 0.000 0.457 259 E N 1.571 121.809 120.200 0.063 0.000 2.267 259 E HA -0.106 4.244 4.350 0.000 0.000 0.197 259 E C 1.430 178.042 176.600 0.020 0.000 0.998 259 E CA 1.194 57.624 56.400 0.050 0.000 0.830 259 E CB -0.491 29.233 29.700 0.041 0.000 0.751 259 E HN 0.610 nan 8.360 nan 0.000 0.491 260 D N -0.389 120.019 120.400 0.013 0.000 2.349 260 D HA -0.006 4.634 4.640 0.000 0.000 0.215 260 D C -0.054 176.243 176.300 -0.005 0.000 1.016 260 D CA 0.008 54.008 54.000 -0.000 0.000 0.870 260 D CB 0.220 41.019 40.800 -0.001 0.000 0.917 260 D HN 0.133 nan 8.370 nan 0.000 0.524 261 R N 1.373 121.873 120.500 0.001 0.000 2.566 261 R HA -0.054 4.286 4.340 0.000 0.000 0.273 261 R C 0.828 177.116 176.300 -0.019 0.000 0.981 261 R CA 0.281 56.379 56.100 -0.004 0.000 1.091 261 R CB 0.201 30.504 30.300 0.005 0.000 0.924 261 R HN 0.115 nan 8.270 nan 0.000 0.411 262 N N -1.156 117.528 118.700 -0.026 0.000 2.900 262 N HA -0.204 4.536 4.740 0.000 0.000 0.240 262 N C -0.496 174.983 175.510 -0.051 0.000 0.953 262 N CA 1.292 54.315 53.050 -0.046 0.000 0.950 262 N CB -0.960 37.487 38.487 -0.067 0.000 1.102 262 N HN 0.789 nan 8.380 nan 0.000 0.593 263 A N 0.640 123.437 122.820 -0.038 0.000 2.573 263 A HA 0.372 4.692 4.320 0.000 0.000 0.250 263 A C 1.660 179.220 177.584 -0.040 0.000 1.049 263 A CA 1.676 53.691 52.037 -0.037 0.000 0.767 263 A CB -0.465 18.519 19.000 -0.026 0.000 0.965 263 A HN 1.238 nan 8.150 nan 0.000 0.514 264 G N 1.214 109.986 108.800 -0.047 0.000 2.179 264 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 264 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 264 G C 0.237 175.104 174.900 -0.055 0.000 0.977 264 G CA 0.185 45.258 45.100 -0.046 0.000 0.641 264 G HN 1.511 nan 8.290 nan 0.000 0.533 265 V N 2.112 121.985 119.914 -0.068 0.000 2.509 265 V HA 0.510 4.631 4.120 0.000 0.000 0.284 265 V C 1.157 177.186 176.094 -0.108 0.000 1.047 265 V CA -0.692 61.561 62.300 -0.079 0.000 0.952 265 V CB 1.584 33.359 31.823 -0.080 0.000 0.988 265 V HN 0.318 nan 8.190 nan 0.000 0.469 266 I N 4.442 124.948 120.570 -0.106 0.000 2.529 266 I HA 0.098 4.268 4.170 0.000 0.000 0.284 266 I C 0.185 176.185 176.117 -0.196 0.000 1.082 266 I CA -0.334 60.887 61.300 -0.133 0.000 1.406 266 I CB 0.778 38.717 38.000 -0.103 0.000 1.405 266 I HN 0.417 nan 8.210 nan 0.000 0.548 267 L N 6.449 127.514 121.223 -0.265 0.000 2.540 267 L HA -0.003 4.337 4.340 0.000 0.000 0.276 267 L C 1.378 178.004 176.870 -0.407 0.000 1.212 267 L CA 0.837 55.425 54.840 -0.421 0.000 0.893 267 L CB 0.722 42.492 42.059 -0.483 0.000 1.138 267 L HN 0.839 nan 8.230 nan 0.000 0.491 268 A N 6.647 129.182 122.820 -0.475 0.000 1.882 268 A HA -0.234 4.086 4.320 0.000 0.000 0.220 268 A C -0.498 176.805 177.584 -0.469 0.000 1.253 268 A CA 2.359 54.142 52.037 -0.424 0.000 0.664 268 A CB -2.254 16.460 19.000 -0.475 0.000 0.838 268 A HN 0.852 nan 8.150 nan 0.000 0.460 269 P HA -0.197 nan 4.420 nan 0.000 0.215 269 P C 1.557 178.724 177.300 -0.222 0.000 1.163 269 P CA 1.405 64.166 63.100 -0.566 0.000 0.894 269 P CB -0.224 31.078 31.700 -0.662 0.000 0.791 270 L N -1.478 119.606 121.223 -0.232 0.000 2.046 270 L HA -0.234 4.107 4.340 0.000 0.000 0.208 270 L C 2.778 179.594 176.870 -0.089 0.000 1.077 270 L CA 1.505 56.269 54.840 -0.127 0.000 0.747 270 L CB -0.931 41.049 42.059 -0.133 0.000 0.896 270 L HN 0.002 nan 8.230 nan 0.000 0.432 271 Q N 0.614 120.346 119.800 -0.114 0.000 1.993 271 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 271 Q C 2.244 178.228 176.000 -0.027 0.000 0.984 271 Q CA 1.873 57.635 55.803 -0.069 0.000 0.837 271 Q CB -0.205 28.485 28.738 -0.080 0.000 0.902 271 Q HN 0.237 nan 8.270 nan 0.000 0.423 272 R N -0.306 120.188 120.500 -0.010 0.000 2.088 272 R HA -0.120 4.220 4.340 0.000 0.000 0.232 272 R C 1.773 178.099 176.300 0.044 0.000 1.136 272 R CA 1.804 57.931 56.100 0.046 0.000 0.926 272 R CB -0.419 29.957 30.300 0.127 0.000 0.837 272 R HN 0.377 nan 8.270 nan 0.000 0.429 273 N N -0.319 118.406 118.700 0.043 0.000 2.513 273 N HA -0.118 4.622 4.740 0.000 0.000 0.187 273 N C 1.109 176.638 175.510 0.031 0.000 1.056 273 N CA 1.582 54.661 53.050 0.047 0.000 0.907 273 N CB -0.097 38.421 38.487 0.052 0.000 0.954 273 N HN 0.361 nan 8.380 nan 0.000 0.445 274 T N -0.209 114.354 114.554 0.015 0.000 3.037 274 T HA 0.259 4.609 4.350 0.000 0.000 0.252 274 T C 1.048 175.756 174.700 0.013 0.000 1.073 274 T CA 0.094 62.200 62.100 0.011 0.000 1.091 274 T CB 0.291 69.158 68.868 -0.002 0.000 0.935 274 T HN 0.270 nan 8.240 nan 0.000 0.488 275 A N 0.000 122.829 122.820 0.015 0.000 2.254 275 A HA 0.000 4.320 4.320 0.000 0.000 0.244 275 A CA 0.000 52.046 52.037 0.016 0.000 0.836 275 A CB 0.000 19.010 19.000 0.016 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486