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 1q1c_1_A DATA FIRST_RESID 21 DATA SEQUENCE EGVDISPKQD EGVLKVIKRE GTGTEMPMIG DRVFVHYTGW LLDGTKFDSS DATA SEQUENCE LDRKDKFSFD LGKGEVIKAW DIAIATMKVG EVCHITCKPE YAYGSAGSPP DATA SEQUENCE KIPPNATLVF EVELFEFKGE DLTEEEDGGI IRRIQTRGEG YAKPNEGAIV DATA SEQUENCE EVALEGYYKD KLFDQRELRF EIGEGENLDL PYGLERAIQR MEKGEHSIVY DATA SEQUENCE LKPSYAFGSV GKEKFQIPPN AELKYELHLK SFEKAKE 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.610 176.600 0.017 0.000 1.382 21 E CA 0.000 56.410 56.400 0.016 0.000 0.976 21 E CB 0.000 29.707 29.700 0.013 0.000 0.812 22 G N -0.307 108.506 108.800 0.023 0.000 2.532 22 G HA2 0.537 4.498 3.960 0.003 0.000 0.291 22 G HA3 0.537 4.498 3.960 0.003 0.000 0.291 22 G C -0.481 174.426 174.900 0.010 0.000 1.349 22 G CA -0.309 44.804 45.100 0.021 0.000 1.038 22 G HN 0.044 nan 8.290 nan 0.000 0.518 23 V N 0.652 120.568 119.914 0.004 0.000 2.509 23 V HA 0.202 4.323 4.120 0.003 0.000 0.284 23 V C -0.218 175.870 176.094 -0.011 0.000 1.047 23 V CA -0.689 61.608 62.300 -0.004 0.000 0.952 23 V CB 1.558 33.376 31.823 -0.009 0.000 0.988 23 V HN 0.693 nan 8.190 nan 0.000 0.469 24 D N 4.055 124.446 120.400 -0.015 0.000 2.343 24 D HA 0.200 4.841 4.640 0.003 0.000 0.255 24 D C 0.613 176.889 176.300 -0.040 0.000 1.187 24 D CA -0.169 53.814 54.000 -0.029 0.000 0.875 24 D CB 0.944 41.730 40.800 -0.023 0.000 1.136 24 D HN 0.575 nan 8.370 nan 0.000 0.469 25 I N 0.692 121.225 120.570 -0.061 0.000 3.936 25 I HA 0.219 4.390 4.170 0.003 0.000 0.330 25 I C 0.206 176.265 176.117 -0.098 0.000 1.509 25 I CA -0.687 60.574 61.300 -0.066 0.000 1.126 25 I CB 0.092 38.057 38.000 -0.059 0.000 1.115 25 I HN 0.124 nan 8.210 nan 0.000 0.424 26 S N 0.839 116.459 115.700 -0.134 0.000 2.564 26 S HA 0.389 4.860 4.470 0.003 0.000 0.278 26 S C -1.719 172.833 174.600 -0.080 0.000 1.333 26 S CA -0.819 57.266 58.200 -0.192 0.000 1.048 26 S CB 1.066 64.102 63.200 -0.274 0.000 0.900 26 S HN -0.010 nan 8.310 nan 0.000 0.505 27 P HA -0.097 nan 4.420 nan 0.000 0.214 27 P C 0.949 178.259 177.300 0.018 0.000 1.163 27 P CA 1.424 64.526 63.100 0.004 0.000 0.883 27 P CB 0.046 31.767 31.700 0.036 0.000 0.788 28 K N -0.711 119.714 120.400 0.042 0.000 2.504 28 K HA -0.035 4.287 4.320 0.003 0.000 0.195 28 K C 0.219 176.838 176.600 0.031 0.000 1.036 28 K CA 0.425 56.743 56.287 0.051 0.000 0.984 28 K CB -0.229 32.327 32.500 0.093 0.000 0.788 28 K HN 0.074 nan 8.250 nan 0.000 0.488 29 Q N 1.303 121.106 119.800 0.005 0.000 2.463 29 Q HA -0.153 4.188 4.340 0.003 0.000 0.299 29 Q C -0.712 175.295 176.000 0.013 0.000 1.353 29 Q CA 1.382 57.183 55.803 -0.004 0.000 0.828 29 Q CB -1.701 27.038 28.738 0.002 0.000 1.157 29 Q HN 0.642 nan 8.270 nan 0.000 0.436 30 D N -1.451 118.964 120.400 0.025 0.000 2.491 30 D HA 0.194 4.836 4.640 0.003 0.000 0.228 30 D C 0.171 176.500 176.300 0.048 0.000 1.183 30 D CA -0.160 53.875 54.000 0.057 0.000 0.827 30 D CB 0.180 41.050 40.800 0.117 0.000 0.989 30 D HN 0.373 nan 8.370 nan 0.000 0.494 31 E N -1.195 119.008 120.200 0.006 0.000 3.065 31 E HA -0.228 4.123 4.350 0.003 0.000 0.277 31 E C 1.343 177.942 176.600 -0.001 0.000 1.008 31 E CA 0.619 57.019 56.400 0.001 0.000 0.864 31 E CB -1.386 28.328 29.700 0.024 0.000 1.439 31 E HN 0.569 nan 8.360 nan 0.000 0.445 32 G N 0.055 108.827 108.800 -0.048 0.000 2.471 32 G HA2 0.056 4.017 3.960 0.003 0.000 0.219 32 G HA3 0.056 4.017 3.960 0.003 0.000 0.219 32 G C 0.551 175.330 174.900 -0.201 0.000 1.125 32 G CA 0.926 45.986 45.100 -0.067 0.000 0.775 32 G HN 0.142 nan 8.290 nan 0.000 0.548 33 V N 1.029 120.804 119.914 -0.231 0.000 2.509 33 V HA 0.386 4.507 4.120 0.003 0.000 0.289 33 V C -0.676 175.380 176.094 -0.063 0.000 1.026 33 V CA -0.655 61.562 62.300 -0.137 0.000 0.872 33 V CB 1.721 33.410 31.823 -0.224 0.000 1.017 33 V HN 0.091 nan 8.190 nan 0.000 0.436 34 L N 4.557 125.780 121.223 0.001 0.000 2.309 34 L HA 0.665 5.007 4.340 0.003 0.000 0.282 34 L C -0.063 176.827 176.870 0.034 0.000 1.036 34 L CA -0.335 54.513 54.840 0.014 0.000 0.806 34 L CB 1.757 43.835 42.059 0.031 0.000 1.220 34 L HN 0.528 nan 8.230 nan 0.000 0.429 35 K N 2.775 123.187 120.400 0.020 0.000 2.378 35 K HA 0.704 5.026 4.320 0.003 0.000 0.252 35 K C -1.794 174.822 176.600 0.025 0.000 0.931 35 K CA -0.568 55.736 56.287 0.028 0.000 0.794 35 K CB 2.343 34.842 32.500 -0.002 0.000 1.181 35 K HN 0.356 nan 8.250 nan 0.000 0.425 36 V N 5.615 125.553 119.914 0.041 0.000 2.483 36 V HA 0.371 4.493 4.120 0.003 0.000 0.297 36 V C -0.042 176.040 176.094 -0.021 0.000 1.027 36 V CA -0.875 61.435 62.300 0.017 0.000 0.855 36 V CB 1.586 33.432 31.823 0.038 0.000 0.995 36 V HN 0.746 nan 8.190 nan 0.000 0.424 37 I N 4.602 125.150 120.570 -0.036 0.000 2.452 37 I HA 0.213 4.385 4.170 0.003 0.000 0.287 37 I C 1.227 177.293 176.117 -0.084 0.000 1.079 37 I CA 0.106 61.370 61.300 -0.059 0.000 1.387 37 I CB 0.900 38.873 38.000 -0.045 0.000 1.404 37 I HN 0.702 nan 8.210 nan 0.000 0.522 38 K N 4.980 125.302 120.400 -0.129 0.000 2.168 38 K HA 0.138 4.460 4.320 0.003 0.000 0.201 38 K C 0.810 177.357 176.600 -0.088 0.000 1.049 38 K CA 0.542 56.743 56.287 -0.143 0.000 0.974 38 K CB 0.390 32.744 32.500 -0.245 0.000 0.792 38 K HN 0.469 nan 8.250 nan 0.000 0.463 39 R N 1.286 121.738 120.500 -0.080 0.000 2.574 39 R HA 0.112 4.453 4.340 0.003 0.000 0.288 39 R C -1.158 175.111 176.300 -0.052 0.000 1.004 39 R CA -0.441 55.625 56.100 -0.056 0.000 0.895 39 R CB 1.494 31.763 30.300 -0.052 0.000 1.191 39 R HN -0.085 nan 8.270 nan 0.000 0.444 40 E N 1.616 121.792 120.200 -0.039 0.000 2.366 40 E HA 0.163 4.515 4.350 0.003 0.000 0.266 40 E C 0.186 176.766 176.600 -0.033 0.000 1.051 40 E CA 0.082 56.461 56.400 -0.035 0.000 0.884 40 E CB 1.532 31.217 29.700 -0.025 0.000 1.006 40 E HN 0.799 nan 8.360 nan 0.000 0.417 41 G N 0.982 109.763 108.800 -0.031 0.000 2.509 41 G HA2 0.394 4.355 3.960 0.003 0.000 0.269 41 G HA3 0.394 4.355 3.960 0.003 0.000 0.269 41 G C -0.134 174.760 174.900 -0.011 0.000 1.416 41 G CA -0.102 44.983 45.100 -0.024 0.000 1.052 41 G HN 0.508 nan 8.290 nan 0.000 0.542 42 T N -4.094 110.460 114.554 0.000 0.000 2.927 42 T HA 0.699 5.050 4.350 0.003 0.000 0.286 42 T C 0.737 175.445 174.700 0.014 0.000 1.040 42 T CA 0.526 62.627 62.100 0.003 0.000 1.010 42 T CB 1.209 70.077 68.868 0.000 0.000 1.177 42 T HN 2.355 nan 8.240 nan 0.000 0.546 43 G N 0.516 109.321 108.800 0.009 0.000 2.692 43 G HA2 -0.121 3.841 3.960 0.003 0.000 0.248 43 G HA3 -0.121 3.841 3.960 0.003 0.000 0.248 43 G C 0.561 175.475 174.900 0.022 0.000 1.340 43 G CA 1.009 46.118 45.100 0.015 0.000 0.896 43 G HN 1.998 nan 8.290 nan 0.000 0.570 44 T N -3.000 111.573 114.554 0.032 0.000 2.986 44 T HA 0.400 4.751 4.350 0.003 0.000 0.264 44 T C 0.654 175.383 174.700 0.049 0.000 0.964 44 T CA 0.921 63.038 62.100 0.029 0.000 0.895 44 T CB 0.473 69.352 68.868 0.019 0.000 1.163 44 T HN 0.688 nan 8.240 nan 0.000 0.517 45 E N 1.219 121.474 120.200 0.092 0.000 2.383 45 E HA 0.496 4.847 4.350 0.003 0.000 0.264 45 E C -0.751 175.942 176.600 0.154 0.000 1.050 45 E CA 0.178 56.673 56.400 0.159 0.000 0.896 45 E CB 0.665 30.530 29.700 0.274 0.000 0.982 45 E HN 0.390 nan 8.360 nan 0.000 0.424 46 M N 3.118 122.725 119.600 0.013 0.000 2.446 46 M HA 0.338 4.820 4.480 0.003 0.000 0.294 46 M C -2.417 173.537 176.300 -0.577 0.000 1.158 46 M CA -2.210 52.941 55.300 -0.248 0.000 0.899 46 M CB 2.318 34.821 32.600 -0.161 0.000 1.687 46 M HN 0.289 nan 8.290 nan 0.000 0.455 47 P HA 0.172 nan 4.420 nan 0.000 0.268 47 P C -1.207 175.842 177.300 -0.419 0.000 1.208 47 P CA -0.129 62.317 63.100 -1.091 0.000 0.777 47 P CB 0.733 31.766 31.700 -1.110 0.000 0.875 48 M N 2.128 121.584 119.600 -0.240 0.000 2.761 48 M HA 0.432 4.913 4.480 0.003 0.000 0.305 48 M C -0.351 175.894 176.300 -0.092 0.000 1.235 48 M CA -1.803 53.422 55.300 -0.125 0.000 0.850 48 M CB 1.483 34.042 32.600 -0.069 0.000 1.744 48 M HN 0.343 nan 8.290 nan 0.000 0.480 49 I N 2.281 122.819 120.570 -0.054 0.000 2.919 49 I HA 0.213 4.385 4.170 0.003 0.000 0.303 49 I C 1.025 177.126 176.117 -0.027 0.000 1.221 49 I CA 2.185 63.468 61.300 -0.029 0.000 1.444 49 I CB 0.139 38.140 38.000 0.002 0.000 1.331 49 I HN 1.010 nan 8.210 nan 0.000 0.572 50 G N 4.804 113.586 108.800 -0.030 0.000 2.284 50 G HA2 -0.257 3.705 3.960 0.003 0.000 0.247 50 G HA3 -0.257 3.705 3.960 0.003 0.000 0.247 50 G C 0.069 174.942 174.900 -0.044 0.000 1.012 50 G CA 0.188 45.271 45.100 -0.029 0.000 0.618 50 G HN 0.695 nan 8.290 nan 0.000 0.521 51 D N 0.641 121.011 120.400 -0.050 0.000 2.399 51 D HA 0.462 5.103 4.640 0.003 0.000 0.241 51 D C 0.841 177.069 176.300 -0.119 0.000 1.133 51 D CA 0.028 54.012 54.000 -0.026 0.000 0.890 51 D CB 0.813 41.636 40.800 0.037 0.000 1.201 51 D HN 0.412 nan 8.370 nan 0.000 0.432 52 R N 1.241 121.684 120.500 -0.095 0.000 2.265 52 R HA 0.410 4.752 4.340 0.003 0.000 0.314 52 R C -1.012 175.110 176.300 -0.298 0.000 1.053 52 R CA -0.595 55.349 56.100 -0.261 0.000 0.931 52 R CB 0.450 30.637 30.300 -0.189 0.000 1.024 52 R HN 0.264 nan 8.270 nan 0.000 0.457 53 V N 1.612 121.152 119.914 -0.623 0.000 2.815 53 V HA 0.741 4.863 4.120 0.003 0.000 0.314 53 V C -1.097 174.594 176.094 -0.671 0.000 1.064 53 V CA -0.963 61.067 62.300 -0.451 0.000 0.952 53 V CB 1.785 33.298 31.823 -0.517 0.000 1.020 53 V HN 0.585 nan 8.190 nan 0.000 0.439 54 F N 3.249 123.186 119.950 -0.022 0.000 2.507 54 F HA 0.852 5.381 4.527 0.004 0.000 0.328 54 F C 0.086 176.030 175.800 0.240 0.000 1.136 54 F CA -0.591 57.451 58.000 0.070 0.000 0.930 54 F CB 2.094 41.135 39.000 0.068 0.000 1.166 54 F HN 0.744 nan 8.300 nan 0.000 0.436 55 V N -0.688 119.497 119.914 0.451 0.000 3.182 55 V HA 0.672 4.794 4.120 0.003 0.000 0.308 55 V C -1.592 174.803 176.094 0.503 0.000 1.240 55 V CA -0.623 61.991 62.300 0.523 0.000 1.063 55 V CB 2.499 34.562 31.823 0.400 0.000 1.076 55 V HN 0.717 nan 8.190 nan 0.000 0.446 56 H N 0.931 120.414 119.070 0.688 0.000 2.637 56 H HA 0.787 5.345 4.556 0.003 0.000 0.363 56 H C -1.424 174.186 175.328 0.470 0.000 1.131 56 H CA 0.041 56.418 56.048 0.549 0.000 1.183 56 H CB 1.919 31.991 29.762 0.517 0.000 1.637 56 H HN 0.951 nan 8.280 nan 0.000 0.531 57 Y N -0.877 119.673 120.300 0.417 0.000 2.655 57 Y HA 0.684 5.236 4.550 0.004 0.000 0.336 57 Y C -1.334 174.640 175.900 0.123 0.000 1.154 57 Y CA -0.835 57.442 58.100 0.295 0.000 1.055 57 Y CB 1.425 40.160 38.460 0.457 0.000 1.295 57 Y HN 0.392 nan 8.280 nan 0.000 0.465 58 T N 1.059 115.638 114.554 0.041 0.000 2.993 58 T HA 0.676 5.028 4.350 0.003 0.000 0.312 58 T C -0.687 173.678 174.700 -0.558 0.000 1.115 58 T CA -0.448 61.364 62.100 -0.480 0.000 1.027 58 T CB 1.584 69.991 68.868 -0.769 0.000 1.116 58 T HN 1.154 nan 8.240 nan 0.000 0.464 59 G N 1.476 109.717 108.800 -0.933 0.000 2.495 59 G HA2 0.692 4.653 3.960 0.003 0.000 0.318 59 G HA3 0.692 4.653 3.960 0.003 0.000 0.318 59 G C -1.520 172.429 174.900 -1.584 0.000 1.257 59 G CA -0.599 43.728 45.100 -1.287 0.000 0.962 59 G HN 0.514 nan 8.290 nan 0.000 0.483 60 W N 1.706 122.679 121.300 -0.545 0.000 3.033 60 W HA 0.455 5.116 4.660 0.002 0.000 0.336 60 W C -0.349 176.294 176.519 0.206 0.000 1.173 60 W CA -0.755 56.526 57.345 -0.107 0.000 1.185 60 W CB 1.806 31.195 29.460 -0.118 0.000 1.425 60 W HN 0.281 nan 8.180 nan 0.000 0.536 61 L N 1.670 123.181 121.223 0.480 0.000 2.479 61 L HA 0.085 4.427 4.340 0.003 0.000 0.248 61 L C 1.588 178.562 176.870 0.172 0.000 1.205 61 L CA -0.628 54.364 54.840 0.252 0.000 0.817 61 L CB 0.202 42.352 42.059 0.151 0.000 1.162 61 L HN 0.314 nan 8.230 nan 0.000 0.486 62 L N 0.933 122.216 121.223 0.099 0.000 2.275 62 L HA -0.170 4.171 4.340 0.003 0.000 0.215 62 L C 1.834 178.717 176.870 0.021 0.000 1.119 62 L CA 1.503 56.376 54.840 0.054 0.000 0.790 62 L CB -0.704 41.382 42.059 0.045 0.000 0.919 62 L HN 0.801 nan 8.230 nan 0.000 0.443 63 D N -1.839 118.582 120.400 0.035 0.000 2.347 63 D HA 0.111 4.752 4.640 0.003 0.000 0.213 63 D C 1.606 177.905 176.300 -0.002 0.000 0.985 63 D CA 0.873 54.881 54.000 0.013 0.000 0.879 63 D CB -0.033 40.780 40.800 0.022 0.000 0.919 63 D HN 0.281 nan 8.370 nan 0.000 0.526 64 G N -0.875 107.935 108.800 0.018 0.000 2.192 64 G HA2 -0.215 3.747 3.960 0.003 0.000 0.193 64 G HA3 -0.215 3.747 3.960 0.003 0.000 0.193 64 G C 0.263 175.252 174.900 0.150 0.000 0.999 64 G CA 0.024 45.105 45.100 -0.032 0.000 0.659 64 G HN 0.360 nan 8.290 nan 0.000 0.503 65 T N 2.073 116.742 114.554 0.192 0.000 2.754 65 T HA 0.351 4.703 4.350 0.003 0.000 0.282 65 T C 0.540 175.442 174.700 0.337 0.000 0.923 65 T CA 0.628 62.861 62.100 0.222 0.000 1.164 65 T CB 0.975 69.940 68.868 0.163 0.000 0.873 65 T HN 0.552 nan 8.240 nan 0.000 0.537 66 K N 3.290 123.866 120.400 0.293 0.000 2.368 66 K HA 0.173 4.494 4.320 0.003 0.000 0.282 66 K C 0.291 176.875 176.600 -0.026 0.000 1.035 66 K CA -0.313 55.974 56.287 -0.001 0.000 0.973 66 K CB 0.177 32.637 32.500 -0.067 0.000 0.957 66 K HN 0.659 nan 8.250 nan 0.000 0.474 67 F N 0.595 120.462 119.950 -0.138 0.000 2.746 67 F HA 0.465 4.994 4.527 0.003 0.000 0.320 67 F C -0.559 175.178 175.800 -0.104 0.000 1.097 67 F CA -0.845 57.096 58.000 -0.097 0.000 1.195 67 F CB 0.598 39.550 39.000 -0.080 0.000 1.056 67 F HN 0.487 nan 8.300 nan 0.000 0.562 68 D N -0.380 119.715 120.400 -0.508 0.000 2.766 68 D HA 0.480 5.122 4.640 0.003 0.000 0.244 68 D C -1.541 174.474 176.300 -0.475 0.000 1.198 68 D CA -0.082 53.733 54.000 -0.309 0.000 0.739 68 D CB 1.905 42.699 40.800 -0.009 0.000 1.379 68 D HN 0.082 nan 8.370 nan 0.000 0.437 69 S N -0.178 115.258 115.700 -0.440 0.000 2.565 69 S HA 0.517 4.989 4.470 0.003 0.000 0.274 69 S C -0.444 173.826 174.600 -0.550 0.000 1.144 69 S CA 0.127 57.961 58.200 -0.610 0.000 0.849 69 S CB 1.007 63.953 63.200 -0.423 0.000 1.103 69 S HN 0.687 nan 8.310 nan 0.000 0.455 70 S N 2.505 117.851 115.700 -0.589 0.000 2.559 70 S HA 0.265 4.737 4.470 0.003 0.000 0.226 70 S C 1.429 176.024 174.600 -0.008 0.000 1.000 70 S CA -0.281 57.813 58.200 -0.176 0.000 0.948 70 S CB -0.417 62.807 63.200 0.040 0.000 0.870 70 S HN 0.634 nan 8.310 nan 0.000 0.497 71 L N 2.334 123.447 121.223 -0.183 0.000 2.447 71 L HA -0.083 4.258 4.340 0.003 0.000 0.225 71 L C 2.051 178.804 176.870 -0.196 0.000 1.148 71 L CA 1.401 56.065 54.840 -0.294 0.000 0.808 71 L CB -0.549 41.381 42.059 -0.215 0.000 0.928 71 L HN 0.531 nan 8.230 nan 0.000 0.448 72 D N -1.163 119.171 120.400 -0.110 0.000 2.301 72 D HA -0.067 4.575 4.640 0.003 0.000 0.206 72 D C 0.878 177.171 176.300 -0.013 0.000 0.979 72 D CA -0.167 53.796 54.000 -0.062 0.000 0.874 72 D CB -0.088 40.680 40.800 -0.054 0.000 0.968 72 D HN 0.068 nan 8.370 nan 0.000 0.510 73 R N 2.240 122.761 120.500 0.035 0.000 2.566 73 R HA -0.042 4.299 4.340 0.003 0.000 0.273 73 R C 1.782 178.147 176.300 0.109 0.000 0.981 73 R CA 0.116 56.278 56.100 0.104 0.000 1.091 73 R CB 0.367 30.786 30.300 0.198 0.000 0.924 73 R HN 0.347 nan 8.270 nan 0.000 0.411 74 K N 1.024 121.473 120.400 0.081 0.000 2.280 74 K HA -0.094 4.227 4.320 0.003 0.000 0.202 74 K C 0.060 176.708 176.600 0.080 0.000 1.047 74 K CA 1.208 57.532 56.287 0.061 0.000 0.942 74 K CB 0.348 32.875 32.500 0.045 0.000 0.739 74 K HN 0.470 nan 8.250 nan 0.000 0.457 75 D N 0.368 120.840 120.400 0.119 0.000 2.596 75 D HA 0.261 4.903 4.640 0.003 0.000 0.234 75 D C -1.058 175.309 176.300 0.112 0.000 1.181 75 D CA -0.618 53.442 54.000 0.100 0.000 0.856 75 D CB 2.082 42.932 40.800 0.082 0.000 1.498 75 D HN -0.224 nan 8.370 nan 0.000 0.446 76 K N 0.527 120.906 120.400 -0.034 0.000 2.455 76 K HA 0.096 4.418 4.320 0.003 0.000 0.269 76 K C -0.127 176.563 176.600 0.150 0.000 0.972 76 K CA 0.138 56.301 56.287 -0.207 0.000 0.938 76 K CB 0.170 32.609 32.500 -0.103 0.000 0.931 76 K HN 0.291 nan 8.250 nan 0.000 0.507 77 F N 1.525 121.523 119.950 0.081 0.000 2.410 77 F HA 0.274 4.802 4.527 0.002 0.000 0.348 77 F C 0.039 175.978 175.800 0.232 0.000 1.106 77 F CA -0.168 57.976 58.000 0.241 0.000 1.163 77 F CB 0.618 39.888 39.000 0.449 0.000 1.129 77 F HN 0.534 nan 8.300 nan 0.000 0.516 78 S N 6.440 121.828 115.700 -0.519 0.000 2.570 78 S HA 0.861 5.333 4.470 0.003 0.000 0.286 78 S C -1.068 173.173 174.600 -0.598 0.000 1.099 78 S CA -0.614 57.195 58.200 -0.651 0.000 0.913 78 S CB 2.088 64.799 63.200 -0.815 0.000 1.085 78 S HN 0.892 nan 8.310 nan 0.000 0.480 79 F N -1.249 118.293 119.950 -0.680 0.000 2.779 79 F HA 0.698 5.227 4.527 0.002 0.000 0.316 79 F C -1.810 173.809 175.800 -0.302 0.000 1.164 79 F CA -1.171 56.566 58.000 -0.437 0.000 0.924 79 F CB 0.485 39.258 39.000 -0.378 0.000 1.348 79 F HN 0.364 nan 8.300 nan 0.000 0.467 80 D N 2.270 122.590 120.400 -0.133 0.000 2.232 80 D HA 0.373 5.015 4.640 0.003 0.000 0.242 80 D C -0.687 175.572 176.300 -0.069 0.000 1.093 80 D CA -0.138 53.756 54.000 -0.177 0.000 0.845 80 D CB 2.179 42.937 40.800 -0.070 0.000 1.124 80 D HN 0.611 nan 8.370 nan 0.000 0.467 81 L N 1.402 122.505 121.223 -0.200 0.000 2.426 81 L HA 0.393 4.734 4.340 0.003 0.000 0.271 81 L C 1.344 178.234 176.870 0.033 0.000 1.169 81 L CA 0.676 55.482 54.840 -0.057 0.000 0.836 81 L CB 0.676 42.631 42.059 -0.174 0.000 1.112 81 L HN 0.692 nan 8.230 nan 0.000 0.465 82 G N 2.770 111.632 108.800 0.103 0.000 2.179 82 G HA2 -0.268 3.694 3.960 0.003 0.000 0.257 82 G HA3 -0.268 3.694 3.960 0.003 0.000 0.257 82 G C 0.583 175.517 174.900 0.057 0.000 1.010 82 G CA 0.498 45.640 45.100 0.070 0.000 0.736 82 G HN 0.566 nan 8.290 nan 0.000 0.513 83 K N 0.008 120.450 120.400 0.070 0.000 2.514 83 K HA 0.414 4.736 4.320 0.003 0.000 0.207 83 K C 1.602 178.219 176.600 0.027 0.000 1.035 83 K CA 0.030 56.341 56.287 0.039 0.000 1.113 83 K CB 0.316 32.838 32.500 0.037 0.000 0.846 83 K HN 1.305 nan 8.250 nan 0.000 0.491 84 G N 1.978 110.795 108.800 0.028 0.000 2.233 84 G HA2 -0.331 3.630 3.960 0.003 0.000 0.270 84 G HA3 -0.331 3.630 3.960 0.003 0.000 0.270 84 G C 0.597 175.478 174.900 -0.032 0.000 1.011 84 G CA 0.718 45.812 45.100 -0.010 0.000 0.762 84 G HN 0.498 nan 8.290 nan 0.000 0.511 85 E N -1.021 119.177 120.200 -0.005 0.000 2.511 85 E HA 0.256 4.608 4.350 0.003 0.000 0.196 85 E C 1.190 177.686 176.600 -0.174 0.000 1.066 85 E CA 0.849 57.227 56.400 -0.037 0.000 0.871 85 E CB 0.216 29.947 29.700 0.052 0.000 0.863 85 E HN 0.851 nan 8.360 nan 0.000 0.520 86 V N -1.949 117.815 119.914 -0.250 0.000 3.182 86 V HA 0.398 4.519 4.120 0.003 0.000 0.308 86 V C 0.099 175.991 176.094 -0.337 0.000 1.240 86 V CA -1.586 60.444 62.300 -0.451 0.000 1.063 86 V CB 1.308 32.675 31.823 -0.760 0.000 1.076 86 V HN 0.078 nan 8.190 nan 0.000 0.446 87 I N -1.340 118.950 120.570 -0.467 0.000 2.993 87 I HA 0.351 4.522 4.170 0.003 0.000 0.286 87 I C 1.616 177.655 176.117 -0.130 0.000 1.215 87 I CA -0.223 60.859 61.300 -0.363 0.000 1.393 87 I CB 0.288 37.985 38.000 -0.505 0.000 1.371 87 I HN 0.795 nan 8.210 nan 0.000 0.602 88 K N 4.260 124.632 120.400 -0.045 0.000 2.044 88 K HA -0.170 4.152 4.320 0.003 0.000 0.210 88 K C 1.961 178.659 176.600 0.164 0.000 1.049 88 K CA 2.314 58.656 56.287 0.092 0.000 0.927 88 K CB -0.750 31.849 32.500 0.166 0.000 0.713 88 K HN 0.855 nan 8.250 nan 0.000 0.443 89 A N -0.744 122.193 122.820 0.195 0.000 1.978 89 A HA -0.163 4.159 4.320 0.003 0.000 0.220 89 A C 1.909 179.590 177.584 0.162 0.000 1.170 89 A CA 1.599 53.739 52.037 0.171 0.000 0.636 89 A CB -0.908 18.229 19.000 0.228 0.000 0.810 89 A HN 0.523 nan 8.150 nan 0.000 0.448 90 W N 0.200 121.420 121.300 -0.134 0.000 2.407 90 W HA 0.006 4.667 4.660 0.002 0.000 0.305 90 W C 1.808 178.315 176.519 -0.021 0.000 1.196 90 W CA 1.082 58.339 57.345 -0.146 0.000 1.311 90 W CB -0.538 28.740 29.460 -0.303 0.000 1.135 90 W HN 0.306 nan 8.180 nan 0.000 0.514 91 D N -0.101 120.435 120.400 0.227 0.000 2.182 91 D HA -0.162 4.480 4.640 0.003 0.000 0.201 91 D C 2.176 178.529 176.300 0.088 0.000 0.986 91 D CA 1.404 55.509 54.000 0.176 0.000 0.847 91 D CB -0.385 40.494 40.800 0.131 0.000 0.942 91 D HN 0.151 nan 8.370 nan 0.000 0.467 92 I N 0.592 121.200 120.570 0.065 0.000 2.233 92 I HA -0.192 3.979 4.170 0.003 0.000 0.243 92 I C 2.422 178.521 176.117 -0.030 0.000 1.093 92 I CA 0.876 62.181 61.300 0.010 0.000 1.380 92 I CB -0.088 37.901 38.000 -0.018 0.000 1.067 92 I HN -0.082 nan 8.210 nan 0.000 0.413 93 A N 0.862 123.654 122.820 -0.046 0.000 1.872 93 A HA -0.114 4.207 4.320 0.003 0.000 0.214 93 A C 2.262 179.779 177.584 -0.112 0.000 1.187 93 A CA 1.227 53.209 52.037 -0.093 0.000 0.614 93 A CB -0.781 18.134 19.000 -0.141 0.000 0.826 93 A HN 0.351 nan 8.150 nan 0.000 0.442 94 I N -0.006 120.497 120.570 -0.111 0.000 2.454 94 I HA -0.261 3.911 4.170 0.003 0.000 0.254 94 I C 2.687 178.715 176.117 -0.148 0.000 1.156 94 I CA 0.888 62.113 61.300 -0.125 0.000 1.433 94 I CB -0.176 37.789 38.000 -0.058 0.000 1.082 94 I HN 0.364 nan 8.210 nan 0.000 0.432 95 A N 0.275 123.025 122.820 -0.117 0.000 2.172 95 A HA -0.136 4.186 4.320 0.003 0.000 0.216 95 A C 2.129 179.635 177.584 -0.130 0.000 1.154 95 A CA 1.743 53.696 52.037 -0.140 0.000 0.701 95 A CB -0.793 18.153 19.000 -0.091 0.000 0.789 95 A HN 0.516 nan 8.150 nan 0.000 0.465 96 T N -3.608 110.881 114.554 -0.109 0.000 3.069 96 T HA 0.491 4.842 4.350 0.003 0.000 0.252 96 T C 0.492 175.137 174.700 -0.091 0.000 1.053 96 T CA -0.229 61.819 62.100 -0.088 0.000 0.964 96 T CB -0.308 68.519 68.868 -0.068 0.000 1.005 96 T HN 0.263 nan 8.240 nan 0.000 0.532 97 M N 1.315 120.845 119.600 -0.117 0.000 2.444 97 M HA 0.510 4.991 4.480 0.003 0.000 0.319 97 M C -0.135 176.112 176.300 -0.088 0.000 1.183 97 M CA -0.683 54.556 55.300 -0.101 0.000 1.032 97 M CB 1.904 34.437 32.600 -0.112 0.000 1.569 97 M HN -0.067 nan 8.290 nan 0.000 0.468 98 K N 0.624 121.000 120.400 -0.040 0.000 2.221 98 K HA 0.577 4.899 4.320 0.003 0.000 0.243 98 K C -1.108 175.519 176.600 0.045 0.000 0.968 98 K CA -0.933 55.366 56.287 0.019 0.000 0.846 98 K CB 2.064 34.574 32.500 0.016 0.000 1.141 98 K HN 0.376 nan 8.250 nan 0.000 0.434 99 V N 1.584 121.572 119.914 0.123 0.000 2.673 99 V HA 0.074 4.196 4.120 0.003 0.000 0.303 99 V C 1.394 177.493 176.094 0.009 0.000 1.046 99 V CA 1.572 63.930 62.300 0.096 0.000 1.126 99 V CB 0.203 32.089 31.823 0.105 0.000 0.934 99 V HN 1.174 nan 8.190 nan 0.000 0.487 100 G N 3.064 111.833 108.800 -0.052 0.000 2.268 100 G HA2 -0.256 3.706 3.960 0.003 0.000 0.240 100 G HA3 -0.256 3.706 3.960 0.003 0.000 0.240 100 G C 0.310 175.141 174.900 -0.114 0.000 1.010 100 G CA 0.292 45.339 45.100 -0.089 0.000 0.618 100 G HN 0.823 nan 8.290 nan 0.000 0.516 101 E N 0.557 120.702 120.200 -0.090 0.000 2.414 101 E HA 0.407 4.759 4.350 0.003 0.000 0.263 101 E C -0.317 176.214 176.600 -0.115 0.000 1.000 101 E CA -0.048 56.299 56.400 -0.088 0.000 0.914 101 E CB 0.677 30.337 29.700 -0.067 0.000 0.948 101 E HN 0.224 nan 8.360 nan 0.000 0.444 102 V N 5.390 125.246 119.914 -0.097 0.000 2.487 102 V HA 0.359 4.480 4.120 0.003 0.000 0.298 102 V C -0.012 176.024 176.094 -0.097 0.000 1.028 102 V CA -0.717 61.528 62.300 -0.091 0.000 0.860 102 V CB 0.833 32.605 31.823 -0.084 0.000 0.991 102 V HN 0.953 nan 8.190 nan 0.000 0.427 103 C N 2.564 121.823 119.300 -0.068 0.000 3.236 103 C HA 0.785 5.247 4.460 0.003 0.000 0.312 103 C C -0.699 174.329 174.990 0.064 0.000 1.374 103 C CA -0.802 58.178 59.018 -0.063 0.000 1.455 103 C CB 1.666 29.385 27.740 -0.036 0.000 1.834 103 C HN 0.937 nan 8.230 nan 0.000 0.460 104 H N 0.514 119.625 119.070 0.067 0.000 2.538 104 H HA 0.739 5.296 4.556 0.002 0.000 0.353 104 H C -0.568 174.825 175.328 0.108 0.000 1.109 104 H CA -0.584 55.540 56.048 0.126 0.000 1.192 104 H CB 1.774 31.605 29.762 0.114 0.000 1.555 104 H HN 0.818 nan 8.280 nan 0.000 0.518 105 I N 0.158 120.901 120.570 0.288 0.000 2.498 105 I HA 0.480 4.651 4.170 0.003 0.000 0.290 105 I C -0.753 175.521 176.117 0.261 0.000 1.032 105 I CA -0.742 60.686 61.300 0.214 0.000 1.073 105 I CB 2.249 40.338 38.000 0.147 0.000 1.251 105 I HN 0.350 nan 8.210 nan 0.000 0.426 106 T N 5.010 119.676 114.554 0.186 0.000 2.771 106 T HA 0.487 4.838 4.350 0.003 0.000 0.281 106 T C -0.497 174.313 174.700 0.184 0.000 0.982 106 T CA -0.303 61.906 62.100 0.182 0.000 0.978 106 T CB 0.804 69.743 68.868 0.119 0.000 0.930 106 T HN 0.706 nan 8.240 nan 0.000 0.447 107 C N 4.582 124.028 119.300 0.244 0.000 2.369 107 C HA 0.544 5.006 4.460 0.003 0.000 0.322 107 C C 0.390 175.518 174.990 0.230 0.000 1.258 107 C CA -1.611 57.555 59.018 0.247 0.000 1.487 107 C CB 0.664 28.619 27.740 0.358 0.000 2.165 107 C HN 0.717 nan 8.230 nan 0.000 0.483 108 K N 3.441 123.980 120.400 0.232 0.000 2.219 108 K HA 0.193 4.515 4.320 0.003 0.000 0.258 108 K C -1.310 175.413 176.600 0.205 0.000 1.008 108 K CA -1.558 54.855 56.287 0.210 0.000 0.928 108 K CB 0.583 33.224 32.500 0.234 0.000 0.983 108 K HN 0.388 nan 8.250 nan 0.000 0.484 109 P HA -0.175 nan 4.420 nan 0.000 0.218 109 P C 0.391 177.704 177.300 0.022 0.000 1.146 109 P CA 1.439 64.590 63.100 0.086 0.000 0.813 109 P CB 0.388 32.125 31.700 0.061 0.000 0.778 110 E N -0.871 119.318 120.200 -0.020 0.000 2.204 110 E HA -0.152 4.199 4.350 0.003 0.000 0.195 110 E C 1.166 177.522 176.600 -0.408 0.000 0.990 110 E CA 1.188 57.451 56.400 -0.228 0.000 0.821 110 E CB -0.957 28.549 29.700 -0.324 0.000 0.750 110 E HN 0.505 nan 8.360 nan 0.000 0.477 111 Y N -1.347 118.957 120.300 0.007 0.000 2.607 111 Y HA 0.507 5.060 4.550 0.004 0.000 0.266 111 Y C 0.900 176.771 175.900 -0.048 0.000 1.178 111 Y CA -0.000 58.095 58.100 -0.008 0.000 1.226 111 Y CB 0.432 38.910 38.460 0.030 0.000 1.144 111 Y HN 0.052 nan 8.280 nan 0.000 0.528 112 A N -1.218 121.601 122.820 -0.003 0.000 2.218 112 A HA 0.356 4.678 4.320 0.003 0.000 0.198 112 A C -0.125 177.218 177.584 -0.401 0.000 1.857 112 A CA -0.033 51.913 52.037 -0.151 0.000 1.620 112 A CB -0.018 19.047 19.000 0.107 0.000 1.424 112 A HN 0.179 nan 8.150 nan 0.000 0.562 113 Y N 0.736 121.035 120.300 -0.002 0.000 2.612 113 Y HA 0.432 4.984 4.550 0.003 0.000 0.250 113 Y C 1.673 177.548 175.900 -0.042 0.000 1.175 113 Y CA -0.046 58.031 58.100 -0.039 0.000 1.205 113 Y CB 0.289 38.711 38.460 -0.062 0.000 1.201 113 Y HN 0.908 nan 8.280 nan 0.000 0.532 114 G N 0.728 109.569 108.800 0.068 0.000 2.602 114 G HA2 -0.401 3.560 3.960 0.003 0.000 0.306 114 G HA3 -0.401 3.560 3.960 0.003 0.000 0.306 114 G C 1.402 176.321 174.900 0.031 0.000 1.301 114 G CA 0.799 45.914 45.100 0.025 0.000 0.974 114 G HN 0.296 nan 8.290 nan 0.000 0.547 115 S N 0.359 116.065 115.700 0.010 0.000 2.355 115 S HA 0.065 4.536 4.470 0.003 0.000 0.222 115 S C 2.893 177.495 174.600 0.003 0.000 1.031 115 S CA 2.143 60.346 58.200 0.004 0.000 0.993 115 S CB -0.719 62.478 63.200 -0.004 0.000 0.859 115 S HN 1.603 nan 8.310 nan 0.000 0.453 116 A N 1.239 124.064 122.820 0.008 0.000 2.032 116 A HA 0.256 4.578 4.320 0.003 0.000 0.221 116 A C 1.553 179.133 177.584 -0.007 0.000 1.165 116 A CA 1.452 53.491 52.037 0.003 0.000 0.645 116 A CB -1.521 17.487 19.000 0.013 0.000 0.807 116 A HN 0.951 nan 8.150 nan 0.000 0.453 117 G N -1.725 107.083 108.800 0.014 0.000 2.682 117 G HA2 -0.064 3.898 3.960 0.003 0.000 0.256 117 G HA3 -0.064 3.898 3.960 0.003 0.000 0.256 117 G C 0.121 174.942 174.900 -0.133 0.000 1.333 117 G CA 0.309 45.384 45.100 -0.041 0.000 0.904 117 G HN 1.588 nan 8.290 nan 0.000 0.569 118 S N 1.309 116.839 115.700 -0.285 0.000 2.356 118 S HA 0.618 5.090 4.470 0.003 0.000 0.171 118 S C -1.210 173.224 174.600 -0.277 0.000 1.399 118 S CA 0.391 58.367 58.200 -0.373 0.000 1.225 118 S CB 0.753 63.466 63.200 -0.812 0.000 1.271 118 S HN 0.752 nan 8.310 nan 0.000 0.427 119 P HA -0.239 nan 4.420 nan 0.000 0.299 119 P C -1.896 175.328 177.300 -0.125 0.000 1.969 119 P CA 0.638 63.664 63.100 -0.124 0.000 1.765 119 P CB -0.809 30.831 31.700 -0.101 0.000 0.238 120 P HA -0.314 nan 4.420 nan 0.000 0.220 120 P C 1.365 178.609 177.300 -0.094 0.000 0.885 120 P CA 2.902 65.956 63.100 -0.076 0.000 1.045 120 P CB -0.458 31.207 31.700 -0.058 0.000 0.724 121 K N -1.073 119.258 120.400 -0.114 0.000 2.097 121 K HA -0.065 4.257 4.320 0.003 0.000 0.206 121 K C 0.923 177.367 176.600 -0.261 0.000 1.049 121 K CA 1.018 57.223 56.287 -0.136 0.000 0.933 121 K CB -0.447 31.997 32.500 -0.092 0.000 0.717 121 K HN 0.356 nan 8.250 nan 0.000 0.442 122 I N 0.665 121.036 120.570 -0.331 0.000 2.439 122 I HA 0.311 4.483 4.170 0.003 0.000 0.285 122 I C -2.648 173.331 176.117 -0.231 0.000 1.021 122 I CA -2.907 58.170 61.300 -0.370 0.000 1.091 122 I CB 1.689 39.342 38.000 -0.578 0.000 1.242 122 I HN -0.206 nan 8.210 nan 0.000 0.439 123 P HA 0.267 nan 4.420 nan 0.000 0.271 123 P C -2.612 174.646 177.300 -0.070 0.000 1.233 123 P CA -1.179 61.865 63.100 -0.092 0.000 0.789 123 P CB -0.344 31.318 31.700 -0.063 0.000 0.951 124 P HA 0.029 nan 4.420 nan 0.000 0.269 124 P C 0.003 177.299 177.300 -0.007 0.000 1.215 124 P CA 0.284 63.370 63.100 -0.022 0.000 0.780 124 P CB -0.143 31.546 31.700 -0.019 0.000 0.898 125 N N -1.648 117.057 118.700 0.010 0.000 2.716 125 N HA -0.213 4.528 4.740 0.003 0.000 0.250 125 N C -0.336 175.191 175.510 0.028 0.000 1.033 125 N CA 1.046 54.108 53.050 0.021 0.000 0.727 125 N CB -1.564 36.931 38.487 0.013 0.000 0.950 125 N HN 0.548 nan 8.380 nan 0.000 0.541 126 A N 0.181 123.020 122.820 0.032 0.000 2.301 126 A HA 0.497 4.819 4.320 0.003 0.000 0.298 126 A C 0.635 178.265 177.584 0.076 0.000 1.185 126 A CA -0.138 51.919 52.037 0.034 0.000 0.830 126 A CB 0.764 19.758 19.000 -0.011 0.000 1.112 126 A HN 0.141 nan 8.150 nan 0.000 0.508 127 T N 3.423 118.026 114.554 0.080 0.000 2.832 127 T HA 0.485 4.836 4.350 0.003 0.000 0.296 127 T C -0.028 174.750 174.700 0.129 0.000 0.968 127 T CA 0.304 62.471 62.100 0.113 0.000 1.107 127 T CB -0.080 68.844 68.868 0.094 0.000 0.916 127 T HN 0.434 nan 8.240 nan 0.000 0.517 128 L N 2.949 124.284 121.223 0.187 0.000 2.333 128 L HA 0.759 5.100 4.340 0.003 0.000 0.269 128 L C -0.631 176.354 176.870 0.191 0.000 1.010 128 L CA -1.255 53.696 54.840 0.186 0.000 0.818 128 L CB 1.965 44.170 42.059 0.242 0.000 1.306 128 L HN 0.279 nan 8.230 nan 0.000 0.430 129 V N 1.677 121.653 119.914 0.104 0.000 2.487 129 V HA 0.498 4.620 4.120 0.003 0.000 0.298 129 V C -0.892 175.276 176.094 0.124 0.000 1.028 129 V CA -0.401 62.005 62.300 0.177 0.000 0.860 129 V CB 1.705 33.622 31.823 0.156 0.000 0.991 129 V HN 0.388 nan 8.190 nan 0.000 0.427 130 F N 2.034 122.187 119.950 0.338 0.000 2.532 130 F HA 0.547 5.076 4.527 0.002 0.000 0.321 130 F C 0.193 176.189 175.800 0.327 0.000 1.089 130 F CA -0.680 57.514 58.000 0.325 0.000 0.926 130 F CB 2.005 41.229 39.000 0.374 0.000 1.168 130 F HN 0.481 nan 8.300 nan 0.000 0.459 131 E N 2.367 122.885 120.200 0.531 0.000 2.151 131 E HA 0.649 5.001 4.350 0.003 0.000 0.275 131 E C -1.829 174.995 176.600 0.373 0.000 0.936 131 E CA -0.527 56.233 56.400 0.599 0.000 0.777 131 E CB 1.374 31.464 29.700 0.650 0.000 1.108 131 E HN 0.463 nan 8.360 nan 0.000 0.401 132 V N 4.245 124.295 119.914 0.226 0.000 2.588 132 V HA 0.336 4.458 4.120 0.003 0.000 0.304 132 V C -0.576 175.533 176.094 0.024 0.000 1.042 132 V CA -0.848 61.500 62.300 0.080 0.000 0.877 132 V CB 1.643 33.359 31.823 -0.178 0.000 0.996 132 V HN 0.774 nan 8.190 nan 0.000 0.425 133 E N 3.616 123.833 120.200 0.028 0.000 2.165 133 E HA 0.531 4.883 4.350 0.003 0.000 0.266 133 E C -1.469 174.992 176.600 -0.232 0.000 0.889 133 E CA -0.868 55.440 56.400 -0.153 0.000 0.756 133 E CB 1.837 31.386 29.700 -0.252 0.000 1.131 133 E HN 0.596 nan 8.360 nan 0.000 0.411 134 L N 5.747 126.838 121.223 -0.221 0.000 2.278 134 L HA 0.311 4.653 4.340 0.003 0.000 0.287 134 L C -0.689 176.072 176.870 -0.182 0.000 1.072 134 L CA 0.364 55.145 54.840 -0.099 0.000 0.819 134 L CB 0.211 42.249 42.059 -0.035 0.000 1.176 134 L HN 0.730 nan 8.230 nan 0.000 0.435 135 F N 2.330 122.364 119.950 0.140 0.000 2.446 135 F HA 0.273 4.801 4.527 0.002 0.000 0.292 135 F C 1.093 176.948 175.800 0.091 0.000 1.096 135 F CA 0.397 58.462 58.000 0.107 0.000 1.438 135 F CB 0.347 39.402 39.000 0.092 0.000 1.107 135 F HN 0.599 nan 8.300 nan 0.000 0.546 136 E N -0.475 119.939 120.200 0.357 0.000 2.396 136 E HA 0.364 4.716 4.350 0.003 0.000 0.280 136 E C -1.851 175.015 176.600 0.443 0.000 1.065 136 E CA -0.711 55.831 56.400 0.237 0.000 0.831 136 E CB 1.819 31.531 29.700 0.021 0.000 1.272 136 E HN -0.080 nan 8.360 nan 0.000 0.443 137 F N 0.362 120.399 119.950 0.145 0.000 2.678 137 F HA 0.684 5.213 4.527 0.004 0.000 0.308 137 F C -1.601 174.240 175.800 0.068 0.000 1.118 137 F CA -0.833 57.239 58.000 0.121 0.000 0.959 137 F CB 1.163 40.163 39.000 0.000 0.000 1.305 137 F HN 0.490 nan 8.300 nan 0.000 0.443 138 K N 1.353 121.869 120.400 0.194 0.000 2.509 138 K HA 0.763 5.085 4.320 0.003 0.000 0.266 138 K C -0.357 176.294 176.600 0.086 0.000 0.987 138 K CA -1.003 55.306 56.287 0.037 0.000 0.868 138 K CB 1.999 34.510 32.500 0.018 0.000 1.421 138 K HN 1.072 nan 8.250 nan 0.000 0.444 139 G N 0.338 109.154 108.800 0.028 0.000 2.690 139 G HA2 0.009 3.971 3.960 0.003 0.000 0.239 139 G HA3 0.009 3.971 3.960 0.003 0.000 0.239 139 G C -0.675 174.239 174.900 0.024 0.000 1.233 139 G CA -0.275 44.852 45.100 0.045 0.000 0.847 139 G HN 0.707 nan 8.290 nan 0.000 0.588 140 E N 0.016 120.227 120.200 0.020 0.000 2.338 140 E HA 0.072 4.423 4.350 0.003 0.000 0.272 140 E C -0.803 175.792 176.600 -0.008 0.000 1.029 140 E CA -0.592 55.806 56.400 -0.002 0.000 0.872 140 E CB 0.750 30.445 29.700 -0.009 0.000 1.015 140 E HN 0.337 nan 8.360 nan 0.000 0.417 141 D N 4.609 124.996 120.400 -0.021 0.000 2.316 141 D HA 0.083 4.725 4.640 0.003 0.000 0.245 141 D C 0.470 176.740 176.300 -0.051 0.000 1.171 141 D CA -0.102 53.874 54.000 -0.039 0.000 0.856 141 D CB 0.878 41.657 40.800 -0.036 0.000 1.090 141 D HN 0.508 nan 8.370 nan 0.000 0.476 142 L N 2.715 123.893 121.223 -0.074 0.000 2.607 142 L HA 0.082 4.423 4.340 0.003 0.000 0.228 142 L C 1.155 177.969 176.870 -0.094 0.000 1.123 142 L CA -0.025 54.771 54.840 -0.074 0.000 0.890 142 L CB -0.173 41.844 42.059 -0.070 0.000 1.103 142 L HN 0.405 nan 8.230 nan 0.000 0.468 143 T N -3.559 110.909 114.554 -0.143 0.000 2.918 143 T HA 0.066 4.417 4.350 0.003 0.000 0.302 143 T C 0.979 175.658 174.700 -0.034 0.000 1.045 143 T CA -0.439 61.575 62.100 -0.144 0.000 1.114 143 T CB 1.477 70.193 68.868 -0.253 0.000 0.965 143 T HN 0.148 nan 8.240 nan 0.000 0.540 144 E N 0.986 121.200 120.200 0.023 0.000 2.150 144 E HA -0.133 4.219 4.350 0.003 0.000 0.193 144 E C 1.818 178.445 176.600 0.045 0.000 0.985 144 E CA 1.103 57.527 56.400 0.041 0.000 0.814 144 E CB 0.056 29.797 29.700 0.069 0.000 0.752 144 E HN 0.784 nan 8.360 nan 0.000 0.466 145 E N 0.439 120.679 120.200 0.068 0.000 2.502 145 E HA -0.043 4.308 4.350 0.003 0.000 0.194 145 E C -0.556 176.070 176.600 0.043 0.000 1.062 145 E CA -0.030 56.410 56.400 0.067 0.000 0.867 145 E CB 0.207 29.971 29.700 0.107 0.000 0.888 145 E HN 0.183 nan 8.360 nan 0.000 0.510 146 E N 1.318 121.527 120.200 0.016 0.000 2.252 146 E HA -0.201 4.151 4.350 0.003 0.000 0.218 146 E C -0.574 176.033 176.600 0.012 0.000 1.253 146 E CA 0.633 57.034 56.400 0.001 0.000 0.705 146 E CB -0.920 28.786 29.700 0.009 0.000 1.172 146 E HN 0.386 nan 8.360 nan 0.000 0.369 147 D N -0.942 119.467 120.400 0.015 0.000 2.424 147 D HA 0.225 4.867 4.640 0.003 0.000 0.220 147 D C 1.173 177.487 176.300 0.023 0.000 1.150 147 D CA 0.222 54.249 54.000 0.044 0.000 0.831 147 D CB 0.311 41.177 40.800 0.110 0.000 0.981 147 D HN 0.342 nan 8.370 nan 0.000 0.500 148 G N -0.085 108.701 108.800 -0.023 0.000 2.168 148 G HA2 -0.290 3.672 3.960 0.003 0.000 0.257 148 G HA3 -0.290 3.672 3.960 0.003 0.000 0.257 148 G C 1.147 176.019 174.900 -0.047 0.000 0.997 148 G CA 0.308 45.389 45.100 -0.031 0.000 0.708 148 G HN 0.659 nan 8.290 nan 0.000 0.520 149 G N -0.600 108.118 108.800 -0.136 0.000 2.484 149 G HA2 0.347 4.308 3.960 0.003 0.000 0.218 149 G HA3 0.347 4.308 3.960 0.003 0.000 0.218 149 G C 0.644 175.384 174.900 -0.268 0.000 1.130 149 G CA 0.837 45.827 45.100 -0.185 0.000 0.784 149 G HN 0.686 nan 8.290 nan 0.000 0.543 150 I N 1.664 122.044 120.570 -0.318 0.000 2.476 150 I HA 0.326 4.498 4.170 0.003 0.000 0.281 150 I C -1.270 174.808 176.117 -0.064 0.000 1.040 150 I CA -0.685 60.512 61.300 -0.171 0.000 1.094 150 I CB 2.161 40.011 38.000 -0.249 0.000 1.219 150 I HN -0.172 nan 8.210 nan 0.000 0.450 151 I N 5.937 126.538 120.570 0.051 0.000 2.406 151 I HA 0.446 4.618 4.170 0.003 0.000 0.290 151 I C -0.033 176.180 176.117 0.160 0.000 0.999 151 I CA -0.525 60.824 61.300 0.082 0.000 1.124 151 I CB 1.848 39.895 38.000 0.079 0.000 1.289 151 I HN 0.617 nan 8.210 nan 0.000 0.441 152 R N 6.000 126.557 120.500 0.094 0.000 2.460 152 R HA 0.550 4.892 4.340 0.003 0.000 0.303 152 R C -0.823 175.539 176.300 0.103 0.000 0.968 152 R CA -0.694 55.461 56.100 0.093 0.000 0.889 152 R CB 1.368 31.686 30.300 0.029 0.000 1.123 152 R HN 0.451 nan 8.270 nan 0.000 0.455 153 R N 5.274 125.844 120.500 0.116 0.000 2.371 153 R HA 0.325 4.667 4.340 0.003 0.000 0.312 153 R C -0.427 175.880 176.300 0.013 0.000 0.980 153 R CA -0.657 55.498 56.100 0.093 0.000 0.867 153 R CB 0.945 31.342 30.300 0.161 0.000 1.163 153 R HN 0.661 nan 8.270 nan 0.000 0.492 154 I N 3.382 123.946 120.570 -0.010 0.000 2.648 154 I HA -0.112 4.060 4.170 0.003 0.000 0.284 154 I C 1.526 177.582 176.117 -0.101 0.000 1.153 154 I CA 0.278 61.545 61.300 -0.055 0.000 1.426 154 I CB 0.863 38.844 38.000 -0.031 0.000 1.381 154 I HN 0.313 nan 8.210 nan 0.000 0.571 155 Q N 3.409 123.079 119.800 -0.215 0.000 2.274 155 Q HA 0.167 4.509 4.340 0.003 0.000 0.198 155 Q C 0.096 175.994 176.000 -0.170 0.000 0.955 155 Q CA 1.019 56.644 55.803 -0.298 0.000 0.859 155 Q CB 0.358 28.616 28.738 -0.800 0.000 0.956 155 Q HN 0.630 nan 8.270 nan 0.000 0.516 156 T N 1.230 115.709 114.554 -0.125 0.000 3.011 156 T HA 0.332 4.684 4.350 0.003 0.000 0.303 156 T C -0.543 174.172 174.700 0.024 0.000 0.997 156 T CA -0.630 61.471 62.100 0.002 0.000 1.007 156 T CB 2.428 71.356 68.868 0.099 0.000 1.017 156 T HN 0.051 nan 8.240 nan 0.000 0.443 157 R N 1.818 122.329 120.500 0.019 0.000 2.679 157 R HA 0.441 4.783 4.340 0.003 0.000 0.268 157 R C 1.017 177.338 176.300 0.037 0.000 1.044 157 R CA 0.161 56.278 56.100 0.027 0.000 1.105 157 R CB 0.194 30.512 30.300 0.030 0.000 0.989 157 R HN 0.815 nan 8.270 nan 0.000 0.447 158 G N 1.551 110.374 108.800 0.038 0.000 2.546 158 G HA2 0.167 4.129 3.960 0.003 0.000 0.239 158 G HA3 0.167 4.129 3.960 0.003 0.000 0.239 158 G C -0.984 173.904 174.900 -0.020 0.000 1.476 158 G CA -0.287 44.831 45.100 0.030 0.000 1.064 158 G HN 0.747 nan 8.290 nan 0.000 0.561 159 E N -2.369 117.789 120.200 -0.070 0.000 2.640 159 E HA 0.501 4.853 4.350 0.003 0.000 0.360 159 E C -0.091 176.340 176.600 -0.282 0.000 1.014 159 E CA -0.316 55.962 56.400 -0.202 0.000 0.757 159 E CB 0.712 30.323 29.700 -0.148 0.000 1.565 159 E HN 0.886 nan 8.360 nan 0.000 0.381 160 G N 1.483 110.022 108.800 -0.435 0.000 4.130 160 G HA2 0.004 3.966 3.960 0.003 0.000 0.162 160 G HA3 0.004 3.966 3.960 0.003 0.000 0.162 160 G C 0.243 175.053 174.900 -0.151 0.000 1.099 160 G CA 0.531 45.450 45.100 -0.303 0.000 0.889 160 G HN 0.323 nan 8.290 nan 0.000 0.547 161 Y N -0.858 119.482 120.300 0.067 0.000 2.845 161 Y HA -0.238 4.311 4.550 -0.002 0.000 0.477 161 Y C 1.780 177.726 175.900 0.078 0.000 1.293 161 Y CA 0.405 58.539 58.100 0.057 0.000 2.510 161 Y CB -1.964 36.520 38.460 0.039 0.000 0.938 161 Y HN 0.985 nan 8.280 nan 0.000 0.515 162 A N 2.359 125.343 122.820 0.273 0.000 2.445 162 A HA 0.525 4.847 4.320 0.003 0.000 0.242 162 A C 0.353 178.107 177.584 0.283 0.000 1.075 162 A CA 0.218 52.417 52.037 0.270 0.000 0.777 162 A CB 0.338 19.525 19.000 0.310 0.000 1.013 162 A HN 0.322 nan 8.150 nan 0.000 0.493 163 K N 1.460 121.923 120.400 0.106 0.000 2.435 163 K HA 0.532 4.853 4.320 0.003 0.000 0.251 163 K C -2.970 173.305 176.600 -0.540 0.000 0.954 163 K CA -1.910 54.241 56.287 -0.227 0.000 0.820 163 K CB 1.829 34.249 32.500 -0.132 0.000 1.292 163 K HN 0.364 nan 8.250 nan 0.000 0.436 164 P HA 0.012 nan 4.420 nan 0.000 0.268 164 P C -1.193 175.913 177.300 -0.323 0.000 1.205 164 P CA -0.242 62.380 63.100 -0.798 0.000 0.771 164 P CB 0.424 31.670 31.700 -0.756 0.000 0.858 165 N N 0.330 118.925 118.700 -0.176 0.000 2.592 165 N HA 0.210 4.951 4.740 0.003 0.000 0.292 165 N C -0.450 175.013 175.510 -0.078 0.000 1.260 165 N CA -1.002 51.991 53.050 -0.095 0.000 0.910 165 N CB 0.460 38.925 38.487 -0.037 0.000 1.257 165 N HN 0.331 nan 8.380 nan 0.000 0.569 166 E N -1.280 118.895 120.200 -0.042 0.000 2.414 166 E HA 0.264 4.616 4.350 0.003 0.000 0.263 166 E C 0.664 177.256 176.600 -0.013 0.000 1.000 166 E CA 1.045 57.432 56.400 -0.021 0.000 0.914 166 E CB -0.192 29.514 29.700 0.010 0.000 0.948 166 E HN 0.824 nan 8.360 nan 0.000 0.444 167 G N 2.531 111.325 108.800 -0.009 0.000 2.253 167 G HA2 -0.331 3.630 3.960 0.003 0.000 0.251 167 G HA3 -0.331 3.630 3.960 0.003 0.000 0.251 167 G C 0.359 175.248 174.900 -0.018 0.000 0.998 167 G CA 0.115 45.215 45.100 -0.001 0.000 0.621 167 G HN 0.891 nan 8.290 nan 0.000 0.524 168 A N 0.860 123.654 122.820 -0.044 0.000 2.466 168 A HA 0.544 4.866 4.320 0.003 0.000 0.238 168 A C 0.542 178.076 177.584 -0.084 0.000 1.074 168 A CA 0.380 52.397 52.037 -0.033 0.000 0.774 168 A CB 0.187 19.161 19.000 -0.045 0.000 1.015 168 A HN 0.666 nan 8.150 nan 0.000 0.498 169 I N 3.039 123.589 120.570 -0.034 0.000 2.307 169 I HA 0.309 4.481 4.170 0.003 0.000 0.289 169 I C 0.299 176.375 176.117 -0.067 0.000 1.021 169 I CA -0.084 61.171 61.300 -0.075 0.000 1.224 169 I CB 0.425 38.415 38.000 -0.017 0.000 1.376 169 I HN 0.486 nan 8.210 nan 0.000 0.470 170 V N 4.199 123.977 119.914 -0.227 0.000 2.881 170 V HA 0.663 4.785 4.120 0.003 0.000 0.316 170 V C -0.201 175.834 176.094 -0.099 0.000 1.070 170 V CA -0.673 61.537 62.300 -0.150 0.000 0.976 170 V CB 2.647 34.279 31.823 -0.319 0.000 1.038 170 V HN 0.623 nan 8.190 nan 0.000 0.446 171 E N 2.288 122.498 120.200 0.016 0.000 2.185 171 E HA 0.602 4.954 4.350 0.003 0.000 0.261 171 E C -0.947 175.706 176.600 0.087 0.000 0.879 171 E CA -0.349 56.084 56.400 0.057 0.000 0.756 171 E CB 2.217 31.946 29.700 0.048 0.000 1.152 171 E HN 0.959 nan 8.360 nan 0.000 0.416 172 V N -1.127 118.865 119.914 0.130 0.000 3.040 172 V HA 0.963 5.084 4.120 0.003 0.000 0.312 172 V C -0.779 175.394 176.094 0.132 0.000 1.115 172 V CA -1.053 61.334 62.300 0.145 0.000 0.998 172 V CB 1.937 33.875 31.823 0.193 0.000 1.042 172 V HN 0.623 nan 8.190 nan 0.000 0.433 173 A N 3.602 126.504 122.820 0.136 0.000 2.343 173 A HA 0.973 5.295 4.320 0.003 0.000 0.316 173 A C -0.834 176.846 177.584 0.160 0.000 1.104 173 A CA -0.581 51.519 52.037 0.104 0.000 0.768 173 A CB 1.201 20.220 19.000 0.032 0.000 1.213 173 A HN 2.060 nan 8.150 nan 0.000 0.456 174 L N -0.767 120.522 121.223 0.111 0.000 2.424 174 L HA 0.926 5.268 4.340 0.003 0.000 0.258 174 L C -0.753 176.139 176.870 0.036 0.000 0.995 174 L CA -0.570 54.343 54.840 0.122 0.000 0.821 174 L CB 1.959 44.104 42.059 0.144 0.000 1.383 174 L HN 0.586 nan 8.230 nan 0.000 0.410 175 E N 0.703 120.912 120.200 0.014 0.000 2.260 175 E HA 0.643 4.995 4.350 0.003 0.000 0.266 175 E C -0.862 175.481 176.600 -0.427 0.000 0.887 175 E CA -0.791 55.470 56.400 -0.232 0.000 0.777 175 E CB 2.256 31.867 29.700 -0.149 0.000 1.205 175 E HN 1.004 nan 8.360 nan 0.000 0.414 176 G N 2.312 110.538 108.800 -0.955 0.000 2.379 176 G HA2 0.525 4.486 3.960 0.003 0.000 0.327 176 G HA3 0.525 4.486 3.960 0.003 0.000 0.327 176 G C -1.308 172.613 174.900 -1.633 0.000 1.145 176 G CA -0.219 43.933 45.100 -1.581 0.000 0.905 176 G HN 0.302 nan 8.290 nan 0.000 0.466 177 Y N 0.323 120.244 120.300 -0.632 0.000 2.446 177 Y HA 0.516 5.068 4.550 0.002 0.000 0.345 177 Y C -0.898 175.209 175.900 0.345 0.000 0.984 177 Y CA -1.014 57.028 58.100 -0.098 0.000 1.058 177 Y CB 2.624 41.022 38.460 -0.103 0.000 1.220 177 Y HN 0.562 nan 8.280 nan 0.000 0.455 178 Y N 3.296 123.855 120.300 0.433 0.000 2.329 178 Y HA 0.380 4.931 4.550 0.002 0.000 0.328 178 Y C -0.228 175.787 175.900 0.192 0.000 0.992 178 Y CA -2.114 56.147 58.100 0.268 0.000 1.151 178 Y CB 0.909 39.458 38.460 0.148 0.000 1.150 178 Y HN 0.745 nan 8.280 nan 0.000 0.450 179 K N 5.417 125.649 120.400 -0.280 0.000 3.096 179 K HA -0.246 4.076 4.320 0.003 0.000 0.266 179 K C -0.423 176.134 176.600 -0.072 0.000 1.043 179 K CA 1.167 57.290 56.287 -0.273 0.000 0.758 179 K CB -0.961 31.227 32.500 -0.521 0.000 1.260 179 K HN 0.971 nan 8.250 nan 0.000 0.481 180 D N -1.217 119.209 120.400 0.043 0.000 3.039 180 D HA -0.202 4.440 4.640 0.003 0.000 0.222 180 D C 0.155 176.600 176.300 0.242 0.000 1.179 180 D CA 1.720 55.778 54.000 0.098 0.000 0.880 180 D CB -0.385 40.405 40.800 -0.017 0.000 1.115 180 D HN 0.602 nan 8.370 nan 0.000 0.416 181 K N 0.830 121.362 120.400 0.220 0.000 2.185 181 K HA 0.379 4.701 4.320 0.003 0.000 0.269 181 K C -0.199 176.489 176.600 0.146 0.000 0.987 181 K CA -0.784 55.610 56.287 0.178 0.000 0.865 181 K CB 1.104 33.678 32.500 0.124 0.000 1.090 181 K HN -0.042 nan 8.250 nan 0.000 0.450 182 L N 6.211 127.400 121.223 -0.058 0.000 2.410 182 L HA 0.168 4.510 4.340 0.003 0.000 0.273 182 L C -0.159 176.540 176.870 -0.285 0.000 1.144 182 L CA 0.501 55.039 54.840 -0.502 0.000 0.863 182 L CB 0.148 41.901 42.059 -0.512 0.000 1.140 182 L HN 0.821 nan 8.230 nan 0.000 0.463 183 F N 0.771 120.490 119.950 -0.385 0.000 2.767 183 F HA 0.521 5.050 4.527 0.003 0.000 0.323 183 F C -0.307 175.113 175.800 -0.633 0.000 1.091 183 F CA -0.752 57.027 58.000 -0.369 0.000 1.192 183 F CB 0.100 38.947 39.000 -0.255 0.000 1.056 183 F HN 0.430 nan 8.300 nan 0.000 0.571 184 D N 0.886 120.688 120.400 -0.997 0.000 2.977 184 D HA 0.285 4.927 4.640 0.003 0.000 0.220 184 D C -1.760 174.222 176.300 -0.531 0.000 1.267 184 D CA -0.014 53.538 54.000 -0.746 0.000 0.884 184 D CB 1.978 42.289 40.800 -0.815 0.000 1.667 184 D HN 0.283 nan 8.370 nan 0.000 0.536 185 Q N 3.677 123.299 119.800 -0.297 0.000 2.309 185 Q HA 0.515 4.857 4.340 0.003 0.000 0.254 185 Q C -1.365 174.577 176.000 -0.096 0.000 0.938 185 Q CA -0.574 55.110 55.803 -0.199 0.000 0.789 185 Q CB 1.100 29.723 28.738 -0.191 0.000 1.313 185 Q HN 0.485 nan 8.270 nan 0.000 0.438 186 R N 1.930 122.401 120.500 -0.047 0.000 2.734 186 R HA 0.438 4.779 4.340 0.003 0.000 0.271 186 R C -1.338 174.975 176.300 0.022 0.000 1.021 186 R CA -0.860 55.238 56.100 -0.004 0.000 0.893 186 R CB 2.259 32.571 30.300 0.019 0.000 1.244 186 R HN 0.529 nan 8.270 nan 0.000 0.464 187 E N 2.471 122.689 120.200 0.031 0.000 2.191 187 E HA 0.473 4.825 4.350 0.003 0.000 0.263 187 E C -1.114 175.529 176.600 0.071 0.000 0.881 187 E CA -0.581 55.847 56.400 0.047 0.000 0.757 187 E CB 1.930 31.643 29.700 0.021 0.000 1.147 187 E HN 0.343 nan 8.360 nan 0.000 0.414 188 L N -0.126 121.167 121.223 0.116 0.000 2.469 188 L HA 0.675 5.017 4.340 0.003 0.000 0.256 188 L C -0.916 176.083 176.870 0.215 0.000 1.006 188 L CA -1.261 53.670 54.840 0.151 0.000 0.832 188 L CB 2.108 44.258 42.059 0.152 0.000 1.421 188 L HN 0.318 nan 8.230 nan 0.000 0.410 189 R N 1.680 122.299 120.500 0.198 0.000 2.387 189 R HA 0.786 5.127 4.340 0.003 0.000 0.314 189 R C -1.819 174.643 176.300 0.271 0.000 0.958 189 R CA -0.362 55.837 56.100 0.165 0.000 0.846 189 R CB 1.422 31.775 30.300 0.090 0.000 1.147 189 R HN 0.794 nan 8.270 nan 0.000 0.447 190 F N -0.176 119.797 119.950 0.037 0.000 2.773 190 F HA 0.376 4.905 4.527 0.004 0.000 0.314 190 F C -1.622 174.196 175.800 0.031 0.000 1.160 190 F CA -1.194 56.826 58.000 0.034 0.000 0.920 190 F CB 1.325 40.346 39.000 0.034 0.000 1.323 190 F HN 0.484 nan 8.300 nan 0.000 0.457 191 E N 2.597 122.857 120.200 0.100 0.000 2.167 191 E HA 0.319 4.671 4.350 0.003 0.000 0.284 191 E C -0.554 176.071 176.600 0.041 0.000 1.016 191 E CA -0.837 55.553 56.400 -0.017 0.000 0.817 191 E CB 0.859 30.601 29.700 0.070 0.000 1.080 191 E HN 0.562 nan 8.360 nan 0.000 0.397 192 I N 4.247 124.732 120.570 -0.141 0.000 2.668 192 I HA 0.024 4.195 4.170 0.003 0.000 0.285 192 I C 1.466 177.624 176.117 0.069 0.000 1.168 192 I CA 1.426 62.711 61.300 -0.025 0.000 1.424 192 I CB 0.088 38.013 38.000 -0.125 0.000 1.377 192 I HN 0.999 nan 8.210 nan 0.000 0.560 193 G N 5.767 114.649 108.800 0.138 0.000 2.218 193 G HA2 -0.165 3.797 3.960 0.003 0.000 0.216 193 G HA3 -0.165 3.797 3.960 0.003 0.000 0.216 193 G C 0.547 175.546 174.900 0.165 0.000 0.994 193 G CA -0.342 44.844 45.100 0.142 0.000 0.637 193 G HN 0.527 nan 8.290 nan 0.000 0.505 194 E N 0.408 120.732 120.200 0.207 0.000 2.660 194 E HA 0.261 4.612 4.350 0.003 0.000 0.216 194 E C 2.041 178.732 176.600 0.151 0.000 0.986 194 E CA 0.544 57.051 56.400 0.177 0.000 1.037 194 E CB 0.430 30.234 29.700 0.172 0.000 1.041 194 E HN 0.437 nan 8.360 nan 0.000 0.480 195 G N 1.624 110.508 108.800 0.141 0.000 2.443 195 G HA2 -0.294 3.668 3.960 0.003 0.000 0.219 195 G HA3 -0.294 3.668 3.960 0.003 0.000 0.219 195 G C 1.428 176.292 174.900 -0.060 0.000 1.131 195 G CA 0.845 45.862 45.100 -0.139 0.000 0.775 195 G HN 0.343 nan 8.290 nan 0.000 0.547 196 E N 1.205 121.436 120.200 0.053 0.000 2.097 196 E HA -0.196 4.156 4.350 0.003 0.000 0.196 196 E C 1.820 178.451 176.600 0.051 0.000 1.000 196 E CA 1.329 57.779 56.400 0.084 0.000 0.804 196 E CB -0.199 29.563 29.700 0.103 0.000 0.740 196 E HN 0.381 nan 8.360 nan 0.000 0.454 197 N N 0.009 118.728 118.700 0.032 0.000 2.550 197 N HA -0.073 4.669 4.740 0.003 0.000 0.186 197 N C 0.397 175.906 175.510 -0.000 0.000 1.110 197 N CA 0.518 53.577 53.050 0.016 0.000 0.912 197 N CB 0.266 38.768 38.487 0.025 0.000 0.968 197 N HN 0.212 nan 8.380 nan 0.000 0.448 198 L N 0.978 122.188 121.223 -0.021 0.000 2.965 198 L HA 0.183 4.524 4.340 0.003 0.000 0.254 198 L C -0.088 176.800 176.870 0.029 0.000 1.220 198 L CA -0.004 54.818 54.840 -0.031 0.000 1.023 198 L CB -0.319 41.663 42.059 -0.129 0.000 1.355 198 L HN -0.084 nan 8.230 nan 0.000 0.545 199 D N 0.032 120.470 120.400 0.062 0.000 2.772 199 D HA -0.213 4.429 4.640 0.003 0.000 0.233 199 D C -0.090 176.454 176.300 0.407 0.000 1.143 199 D CA 0.791 54.898 54.000 0.178 0.000 0.700 199 D CB -1.111 39.740 40.800 0.086 0.000 1.076 199 D HN 0.252 nan 8.370 nan 0.000 0.430 200 L N 0.440 121.787 121.223 0.207 0.000 2.317 200 L HA 0.480 4.822 4.340 0.003 0.000 0.281 200 L C -1.883 175.026 176.870 0.065 0.000 1.024 200 L CA -1.764 53.138 54.840 0.102 0.000 0.810 200 L CB 1.744 43.685 42.059 -0.196 0.000 1.240 200 L HN -0.265 nan 8.230 nan 0.000 0.427 201 P HA 0.008 nan 4.420 nan 0.000 0.278 201 P C 0.138 177.377 177.300 -0.102 0.000 1.238 201 P CA -0.298 62.617 63.100 -0.308 0.000 0.794 201 P CB 0.936 32.207 31.700 -0.716 0.000 0.955 202 Y N 3.022 123.264 120.300 -0.096 0.000 2.151 202 Y HA -0.224 4.328 4.550 0.003 0.000 0.284 202 Y C 2.479 178.380 175.900 0.000 0.000 1.166 202 Y CA 2.635 60.722 58.100 -0.022 0.000 1.163 202 Y CB -0.804 37.653 38.460 -0.005 0.000 0.974 202 Y HN 0.506 nan 8.280 nan 0.000 0.511 203 G N -0.228 108.611 108.800 0.064 0.000 2.432 203 G HA2 -0.272 3.690 3.960 0.003 0.000 0.219 203 G HA3 -0.272 3.690 3.960 0.003 0.000 0.219 203 G C 1.496 176.334 174.900 -0.103 0.000 1.135 203 G CA 0.964 46.094 45.100 0.051 0.000 0.767 203 G HN 0.432 nan 8.290 nan 0.000 0.550 204 L N 0.520 121.633 121.223 -0.183 0.000 2.056 204 L HA 0.096 4.438 4.340 0.003 0.000 0.207 204 L C 2.628 179.392 176.870 -0.177 0.000 1.078 204 L CA 1.779 56.466 54.840 -0.255 0.000 0.749 204 L CB -0.509 41.273 42.059 -0.462 0.000 0.901 204 L HN 0.316 nan 8.230 nan 0.000 0.433 205 E N -0.941 119.151 120.200 -0.179 0.000 2.077 205 E HA -0.211 4.141 4.350 0.003 0.000 0.193 205 E C 2.165 178.638 176.600 -0.211 0.000 0.989 205 E CA 0.828 57.147 56.400 -0.134 0.000 0.800 205 E CB -0.064 29.537 29.700 -0.165 0.000 0.746 205 E HN 0.350 nan 8.360 nan 0.000 0.452 206 R N 0.287 120.604 120.500 -0.305 0.000 2.096 206 R HA -0.058 4.284 4.340 0.003 0.000 0.235 206 R C 2.151 178.366 176.300 -0.142 0.000 1.127 206 R CA 1.126 57.087 56.100 -0.232 0.000 0.968 206 R CB -0.691 29.494 30.300 -0.192 0.000 0.861 206 R HN 0.156 nan 8.270 nan 0.000 0.440 207 A N 1.034 123.779 122.820 -0.125 0.000 1.898 207 A HA -0.064 4.258 4.320 0.003 0.000 0.216 207 A C 2.290 179.819 177.584 -0.093 0.000 1.181 207 A CA 0.934 52.914 52.037 -0.094 0.000 0.620 207 A CB -0.435 18.516 19.000 -0.082 0.000 0.819 207 A HN 0.182 nan 8.150 nan 0.000 0.442 208 I N -0.318 120.193 120.570 -0.100 0.000 2.361 208 I HA -0.304 3.868 4.170 0.003 0.000 0.251 208 I C 2.472 178.495 176.117 -0.158 0.000 1.133 208 I CA 1.272 62.510 61.300 -0.103 0.000 1.413 208 I CB -0.343 37.613 38.000 -0.073 0.000 1.073 208 I HN 0.442 nan 8.210 nan 0.000 0.424 209 Q N 0.219 119.924 119.800 -0.158 0.000 2.439 209 Q HA -0.099 4.242 4.340 0.003 0.000 0.211 209 Q C 1.532 177.445 176.000 -0.145 0.000 0.978 209 Q CA 0.672 56.370 55.803 -0.175 0.000 0.897 209 Q CB 0.127 28.779 28.738 -0.143 0.000 0.956 209 Q HN 0.383 nan 8.270 nan 0.000 0.483 210 R N -0.802 119.632 120.500 -0.111 0.000 2.397 210 R HA 0.269 4.611 4.340 0.003 0.000 0.241 210 R C 0.241 176.504 176.300 -0.062 0.000 0.914 210 R CA 0.152 56.207 56.100 -0.075 0.000 1.071 210 R CB 0.422 30.689 30.300 -0.055 0.000 1.116 210 R HN 0.255 nan 8.270 nan 0.000 0.524 211 M N 0.654 120.203 119.600 -0.085 0.000 2.444 211 M HA 0.237 4.718 4.480 0.003 0.000 0.319 211 M C -0.013 176.263 176.300 -0.040 0.000 1.183 211 M CA -0.085 55.187 55.300 -0.048 0.000 1.032 211 M CB 1.528 34.103 32.600 -0.041 0.000 1.569 211 M HN -0.172 nan 8.290 nan 0.000 0.468 212 E N 0.894 121.114 120.200 0.034 0.000 2.222 212 E HA 0.283 4.635 4.350 0.003 0.000 0.272 212 E C -0.939 175.753 176.600 0.154 0.000 0.982 212 E CA -0.907 55.556 56.400 0.105 0.000 0.842 212 E CB 1.643 31.399 29.700 0.094 0.000 1.144 212 E HN 0.385 nan 8.360 nan 0.000 0.397 213 K N 0.419 120.977 120.400 0.263 0.000 2.524 213 K HA -0.022 4.300 4.320 0.003 0.000 0.279 213 K C 0.773 177.434 176.600 0.101 0.000 0.993 213 K CA 1.270 57.684 56.287 0.212 0.000 1.030 213 K CB -0.022 32.538 32.500 0.099 0.000 0.891 213 K HN 0.728 nan 8.250 nan 0.000 0.488 214 G N 2.350 111.210 108.800 0.100 0.000 2.184 214 G HA2 -0.345 3.616 3.960 0.003 0.000 0.264 214 G HA3 -0.345 3.616 3.960 0.003 0.000 0.264 214 G C 0.016 174.984 174.900 0.114 0.000 0.975 214 G CA 0.568 45.721 45.100 0.089 0.000 0.642 214 G HN 0.754 nan 8.290 nan 0.000 0.536 215 E N 0.512 120.775 120.200 0.104 0.000 2.373 215 E HA 0.403 4.754 4.350 0.003 0.000 0.267 215 E C -0.158 176.512 176.600 0.116 0.000 1.032 215 E CA -0.551 55.904 56.400 0.091 0.000 0.889 215 E CB 0.207 29.940 29.700 0.055 0.000 0.984 215 E HN 0.536 nan 8.360 nan 0.000 0.425 216 H N 2.604 121.642 119.070 -0.052 0.000 2.727 216 H HA 0.401 4.958 4.556 0.002 0.000 0.330 216 H C -1.390 173.839 175.328 -0.166 0.000 0.986 216 H CA -0.740 55.165 56.048 -0.237 0.000 1.251 216 H CB 1.167 30.830 29.762 -0.164 0.000 1.493 216 H HN 0.379 nan 8.280 nan 0.000 0.515 217 S N 4.336 119.981 115.700 -0.092 0.000 2.651 217 S HA 0.483 4.954 4.470 0.003 0.000 0.279 217 S C -0.821 173.727 174.600 -0.087 0.000 1.148 217 S CA -0.727 57.397 58.200 -0.127 0.000 0.837 217 S CB 1.785 64.953 63.200 -0.053 0.000 1.138 217 S HN 0.549 nan 8.310 nan 0.000 0.478 218 I N 1.689 122.207 120.570 -0.087 0.000 2.436 218 I HA 0.527 4.699 4.170 0.003 0.000 0.289 218 I C -1.197 174.847 176.117 -0.121 0.000 1.010 218 I CA -0.761 60.467 61.300 -0.120 0.000 1.098 218 I CB 1.834 39.742 38.000 -0.154 0.000 1.266 218 I HN 0.204 nan 8.210 nan 0.000 0.434 219 V N 6.656 126.479 119.914 -0.152 0.000 2.540 219 V HA 0.380 4.502 4.120 0.003 0.000 0.302 219 V C -1.104 174.900 176.094 -0.150 0.000 1.035 219 V CA -0.664 61.601 62.300 -0.059 0.000 0.873 219 V CB 1.756 33.584 31.823 0.009 0.000 0.992 219 V HN 0.402 nan 8.190 nan 0.000 0.428 220 Y N 5.073 125.421 120.300 0.080 0.000 2.331 220 Y HA 0.656 5.208 4.550 0.002 0.000 0.338 220 Y C -0.015 175.940 175.900 0.091 0.000 0.976 220 Y CA -0.626 57.529 58.100 0.093 0.000 1.137 220 Y CB 1.408 39.898 38.460 0.050 0.000 1.172 220 Y HN 0.398 nan 8.280 nan 0.000 0.478 221 L N 4.985 126.360 121.223 0.252 0.000 2.325 221 L HA 0.482 4.824 4.340 0.003 0.000 0.281 221 L C -0.198 176.810 176.870 0.229 0.000 1.004 221 L CA -1.120 53.849 54.840 0.215 0.000 0.823 221 L CB 1.200 43.387 42.059 0.213 0.000 1.236 221 L HN 0.480 nan 8.230 nan 0.000 0.415 222 K N 2.880 123.419 120.400 0.232 0.000 2.138 222 K HA 0.221 4.543 4.320 0.003 0.000 0.251 222 K C -1.607 175.124 176.600 0.218 0.000 1.015 222 K CA -1.671 54.750 56.287 0.223 0.000 0.917 222 K CB 0.896 33.534 32.500 0.231 0.000 1.021 222 K HN 0.171 nan 8.250 nan 0.000 0.485 223 P HA -0.155 nan 4.420 nan 0.000 0.216 223 P C 0.966 178.301 177.300 0.059 0.000 1.157 223 P CA 1.539 64.703 63.100 0.107 0.000 0.880 223 P CB 0.211 31.961 31.700 0.084 0.000 0.791 224 S N -2.464 113.250 115.700 0.024 0.000 2.447 224 S HA -0.121 4.350 4.470 0.003 0.000 0.233 224 S C 0.924 175.324 174.600 -0.333 0.000 1.006 224 S CA 1.039 59.137 58.200 -0.170 0.000 0.957 224 S CB -0.877 62.151 63.200 -0.286 0.000 0.773 224 S HN 0.279 nan 8.310 nan 0.000 0.507 225 Y N 0.579 120.907 120.300 0.047 0.000 2.658 225 Y HA 0.592 5.144 4.550 0.003 0.000 0.276 225 Y C 0.968 176.866 175.900 -0.003 0.000 1.167 225 Y CA -0.240 57.891 58.100 0.052 0.000 1.230 225 Y CB -0.114 38.381 38.460 0.058 0.000 1.144 225 Y HN 0.250 nan 8.280 nan 0.000 0.529 226 A N -0.829 122.017 122.820 0.044 0.000 3.474 226 A HA 0.474 4.796 4.320 0.003 0.000 0.187 226 A C 0.169 177.603 177.584 -0.250 0.000 1.195 226 A CA -0.338 51.623 52.037 -0.126 0.000 1.405 226 A CB -0.243 18.756 19.000 -0.001 0.000 1.629 226 A HN 0.157 nan 8.150 nan 0.000 0.632 227 F N 1.031 121.022 119.950 0.068 0.000 2.693 227 F HA 0.377 4.905 4.527 0.003 0.000 0.303 227 F C 1.840 177.631 175.800 -0.015 0.000 1.097 227 F CA 0.608 58.618 58.000 0.016 0.000 1.330 227 F CB -0.003 38.984 39.000 -0.022 0.000 1.067 227 F HN 0.834 nan 8.300 nan 0.000 0.565 228 G N 1.419 110.281 108.800 0.104 0.000 2.614 228 G HA2 -0.454 3.507 3.960 0.003 0.000 0.303 228 G HA3 -0.454 3.507 3.960 0.003 0.000 0.303 228 G C 1.317 176.243 174.900 0.043 0.000 1.270 228 G CA 0.810 45.938 45.100 0.046 0.000 0.988 228 G HN 0.451 nan 8.290 nan 0.000 0.551 229 S N -0.752 114.958 115.700 0.017 0.000 2.481 229 S HA 0.128 4.599 4.470 0.003 0.000 0.231 229 S C 2.219 176.818 174.600 -0.002 0.000 0.996 229 S CA 1.918 60.121 58.200 0.005 0.000 0.942 229 S CB 0.178 63.374 63.200 -0.006 0.000 0.768 229 S HN 1.086 nan 8.310 nan 0.000 0.520 230 V N 1.501 121.420 119.914 0.009 0.000 2.488 230 V HA 0.256 4.378 4.120 0.003 0.000 0.246 230 V C 1.828 177.893 176.094 -0.048 0.000 1.046 230 V CA 0.805 63.095 62.300 -0.016 0.000 1.053 230 V CB -1.810 30.011 31.823 -0.005 0.000 0.679 230 V HN 0.881 nan 8.190 nan 0.000 0.458 231 G N 0.594 109.387 108.800 -0.012 0.000 2.697 231 G HA2 -0.270 3.691 3.960 0.003 0.000 0.240 231 G HA3 -0.270 3.691 3.960 0.003 0.000 0.240 231 G C -0.276 174.445 174.900 -0.298 0.000 1.346 231 G CA 0.333 45.376 45.100 -0.095 0.000 0.887 231 G HN 0.559 nan 8.290 nan 0.000 0.569 232 K N -0.227 119.898 120.400 -0.458 0.000 2.756 232 K HA 0.428 4.749 4.320 0.003 0.000 0.218 232 K C 0.801 177.130 176.600 -0.451 0.000 1.057 232 K CA 0.529 56.407 56.287 -0.681 0.000 1.056 232 K CB 0.728 32.481 32.500 -1.245 0.000 1.235 232 K HN 0.632 nan 8.250 nan 0.000 0.547 233 E N 2.510 122.513 120.200 -0.329 0.000 2.086 233 E HA -0.320 4.032 4.350 0.003 0.000 0.200 233 E C 0.985 177.470 176.600 -0.192 0.000 1.012 233 E CA 2.183 58.453 56.400 -0.218 0.000 0.812 233 E CB 0.227 29.823 29.700 -0.173 0.000 0.743 233 E HN 0.603 nan 8.360 nan 0.000 0.453 234 K N -0.775 119.460 120.400 -0.276 0.000 2.360 234 K HA -0.127 4.195 4.320 0.003 0.000 0.201 234 K C 1.097 177.699 176.600 0.003 0.000 1.046 234 K CA 1.120 57.289 56.287 -0.197 0.000 0.945 234 K CB -0.051 32.272 32.500 -0.295 0.000 0.750 234 K HN 0.102 nan 8.250 nan 0.000 0.464 235 F N 1.672 121.525 119.950 -0.161 0.000 2.664 235 F HA 0.237 4.766 4.527 0.003 0.000 0.303 235 F C -0.107 175.597 175.800 -0.159 0.000 1.092 235 F CA -0.543 57.380 58.000 -0.129 0.000 1.305 235 F CB -0.328 38.520 39.000 -0.254 0.000 1.054 235 F HN 0.091 nan 8.300 nan 0.000 0.565 236 Q N 0.108 119.921 119.800 0.022 0.000 2.502 236 Q HA -0.215 4.127 4.340 0.003 0.000 0.273 236 Q C -0.388 175.548 176.000 -0.106 0.000 1.127 236 Q CA 0.473 56.272 55.803 -0.006 0.000 0.952 236 Q CB -2.153 26.632 28.738 0.079 0.000 1.333 236 Q HN 0.362 nan 8.270 nan 0.000 0.494 237 I N 1.963 122.378 120.570 -0.259 0.000 2.355 237 I HA 0.365 4.536 4.170 0.003 0.000 0.288 237 I C -1.699 174.206 176.117 -0.354 0.000 0.999 237 I CA -2.179 58.822 61.300 -0.499 0.000 1.163 237 I CB 1.287 38.956 38.000 -0.552 0.000 1.316 237 I HN -0.090 nan 8.210 nan 0.000 0.454 238 P HA 0.402 nan 4.420 nan 0.000 0.282 238 P C -2.737 174.489 177.300 -0.124 0.000 1.287 238 P CA -1.997 61.007 63.100 -0.159 0.000 0.792 238 P CB -0.044 31.614 31.700 -0.069 0.000 1.163 239 P HA 0.047 nan 4.420 nan 0.000 0.269 239 P C 0.084 177.383 177.300 -0.002 0.000 1.215 239 P CA 0.728 63.814 63.100 -0.024 0.000 0.780 239 P CB -0.266 31.425 31.700 -0.015 0.000 0.898 240 N N -0.605 118.107 118.700 0.021 0.000 2.758 240 N HA -0.189 4.552 4.740 0.003 0.000 0.248 240 N C -1.064 174.488 175.510 0.070 0.000 1.076 240 N CA 0.865 53.941 53.050 0.045 0.000 0.696 240 N CB -1.365 37.147 38.487 0.042 0.000 0.979 240 N HN 0.476 nan 8.380 nan 0.000 0.550 241 A N 0.248 123.100 122.820 0.054 0.000 2.305 241 A HA 0.568 4.890 4.320 0.003 0.000 0.322 241 A C 0.133 177.818 177.584 0.168 0.000 1.187 241 A CA -0.592 51.502 52.037 0.095 0.000 0.825 241 A CB 0.734 19.621 19.000 -0.188 0.000 1.164 241 A HN 0.391 nan 8.150 nan 0.000 0.498 242 E N 1.171 121.528 120.200 0.261 0.000 2.343 242 E HA 0.561 4.913 4.350 0.003 0.000 0.269 242 E C -0.910 175.888 176.600 0.330 0.000 1.047 242 E CA -0.134 56.419 56.400 0.256 0.000 0.874 242 E CB 1.069 30.909 29.700 0.233 0.000 1.033 242 E HN 0.550 nan 8.360 nan 0.000 0.409 243 L N 1.407 122.810 121.223 0.301 0.000 2.376 243 L HA 0.544 4.886 4.340 0.003 0.000 0.258 243 L C -0.549 176.467 176.870 0.243 0.000 1.013 243 L CA -0.992 54.045 54.840 0.328 0.000 0.822 243 L CB 2.182 44.459 42.059 0.364 0.000 1.388 243 L HN 0.391 nan 8.230 nan 0.000 0.413 244 K N 0.909 121.387 120.400 0.131 0.000 2.443 244 K HA 0.581 4.902 4.320 0.003 0.000 0.252 244 K C -2.104 174.437 176.600 -0.099 0.000 0.933 244 K CA -0.513 55.741 56.287 -0.055 0.000 0.792 244 K CB 1.855 34.264 32.500 -0.152 0.000 1.185 244 K HN 0.402 nan 8.250 nan 0.000 0.425 245 Y N 1.104 121.361 120.300 -0.072 0.000 2.462 245 Y HA 0.262 4.814 4.550 0.003 0.000 0.346 245 Y C -0.520 175.355 175.900 -0.043 0.000 0.976 245 Y CA -0.739 57.354 58.100 -0.012 0.000 1.044 245 Y CB 2.287 40.736 38.460 -0.019 0.000 1.230 245 Y HN 0.608 nan 8.280 nan 0.000 0.455 246 E N 5.090 125.390 120.200 0.166 0.000 2.145 246 E HA 0.687 5.039 4.350 0.003 0.000 0.270 246 E C -1.602 175.073 176.600 0.125 0.000 0.906 246 E CA -0.622 55.849 56.400 0.119 0.000 0.761 246 E CB 0.841 30.640 29.700 0.166 0.000 1.116 246 E HN 0.657 nan 8.360 nan 0.000 0.408 247 L N 1.291 122.547 121.223 0.054 0.000 2.409 247 L HA 0.704 5.045 4.340 0.003 0.000 0.255 247 L C -1.562 175.232 176.870 -0.126 0.000 1.027 247 L CA -1.101 53.764 54.840 0.043 0.000 0.834 247 L CB 2.143 44.257 42.059 0.091 0.000 1.426 247 L HN 0.543 nan 8.230 nan 0.000 0.411 248 H N 1.361 120.475 119.070 0.074 0.000 2.609 248 H HA 0.577 5.135 4.556 0.002 0.000 0.344 248 H C -1.079 174.284 175.328 0.058 0.000 1.040 248 H CA -0.376 55.706 56.048 0.057 0.000 1.216 248 H CB 2.176 31.929 29.762 -0.016 0.000 1.529 248 H HN 0.590 nan 8.280 nan 0.000 0.519 249 L N 3.372 124.693 121.223 0.163 0.000 2.261 249 L HA 0.312 4.654 4.340 0.003 0.000 0.289 249 L C 0.457 177.415 176.870 0.146 0.000 1.059 249 L CA 0.087 55.005 54.840 0.131 0.000 0.816 249 L CB 0.553 42.667 42.059 0.092 0.000 1.191 249 L HN 0.590 nan 8.230 nan 0.000 0.431 250 K N 2.221 122.696 120.400 0.124 0.000 2.067 250 K HA 0.169 4.490 4.320 0.003 0.000 0.203 250 K C 0.249 176.892 176.600 0.072 0.000 1.048 250 K CA 1.112 57.449 56.287 0.084 0.000 0.954 250 K CB 0.092 32.622 32.500 0.050 0.000 0.737 250 K HN 0.818 nan 8.250 nan 0.000 0.444 251 S N -0.937 114.820 115.700 0.095 0.000 2.636 251 S HA 0.618 5.089 4.470 0.003 0.000 0.268 251 S C -1.369 173.321 174.600 0.150 0.000 1.159 251 S CA -1.221 57.003 58.200 0.040 0.000 0.815 251 S CB 1.025 64.199 63.200 -0.043 0.000 1.130 251 S HN 0.210 nan 8.310 nan 0.000 0.471 252 F N -1.610 118.313 119.950 -0.045 0.000 2.770 252 F HA 0.857 5.386 4.527 0.003 0.000 0.313 252 F C -1.787 173.983 175.800 -0.050 0.000 1.154 252 F CA -0.843 57.119 58.000 -0.064 0.000 0.923 252 F CB 0.945 39.897 39.000 -0.080 0.000 1.301 252 F HN 0.523 nan 8.300 nan 0.000 0.449 253 E N 1.905 122.191 120.200 0.143 0.000 2.218 253 E HA 0.307 4.659 4.350 0.003 0.000 0.263 253 E C -1.195 175.524 176.600 0.198 0.000 0.879 253 E CA -0.809 55.628 56.400 0.061 0.000 0.762 253 E CB 2.435 32.141 29.700 0.010 0.000 1.166 253 E HN 0.606 nan 8.360 nan 0.000 0.415 254 K N 0.971 121.502 120.400 0.219 0.000 2.258 254 K HA 0.470 4.792 4.320 0.003 0.000 0.264 254 K C 0.161 176.809 176.600 0.080 0.000 1.007 254 K CA -0.205 56.188 56.287 0.176 0.000 0.941 254 K CB 0.929 33.537 32.500 0.179 0.000 0.966 254 K HN 0.510 nan 8.250 nan 0.000 0.480 255 A N 2.303 125.153 122.820 0.050 0.000 2.252 255 A HA 0.306 4.628 4.320 0.003 0.000 0.305 255 A C -0.235 177.367 177.584 0.029 0.000 1.097 255 A CA -0.412 51.644 52.037 0.031 0.000 0.849 255 A CB 0.615 19.626 19.000 0.019 0.000 1.142 255 A HN 0.584 nan 8.150 nan 0.000 0.499 256 K N 0.124 120.537 120.400 0.023 0.000 2.138 256 K HA 0.421 4.743 4.320 0.003 0.000 0.251 256 K C 0.160 176.772 176.600 0.019 0.000 1.015 256 K CA 0.342 56.641 56.287 0.021 0.000 0.917 256 K CB 0.374 32.885 32.500 0.017 0.000 1.021 256 K HN 0.848 nan 8.250 nan 0.000 0.485 257 E N 0.000 120.211 120.200 0.018 0.000 2.725 257 E HA 0.000 4.352 4.350 0.003 0.000 0.291 257 E CA 0.000 56.410 56.400 0.016 0.000 0.976 257 E CB 0.000 29.710 29.700 0.017 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440