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 3pkj_1_E DATA FIRST_RESID 11 DATA SEQUENCE ADKGKCGLPE IFDPPEELER KVWELARLVW QSSSVVFHTG AGISTASGIP DATA SEQUENCE DFRGPHGVWT MEERGLAPKF DTTFESARPT QTHMALVQLE RVGLLRFLVS DATA SEQUENCE QNVDGLHVRS GFPRDKLAEL HGNMFVEECA KCKTQYVRDT VVGTMGLKAT DATA SEQUENCE GRLCTVAXXX XXXACRGELR DTILDWEDSL PDRDLALADE ASRNADLSIT DATA SEQUENCE LGTSLQIRPS GNLPLATKRR GGRLVIVNLQ PTKHDRHADL RIHGYVDEVM DATA SEQUENCE TRLMEHLGLE IPAWDGPRVL ERALPPLPRP PTPK 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.124 177.584 -0.767 0.000 1.274 11 A CA 0.000 51.569 52.037 -0.780 0.000 0.836 11 A CB 0.000 18.217 19.000 -1.305 0.000 0.831 12 D N 0.824 120.732 120.400 -0.821 0.000 2.317 12 D HA 0.526 5.166 4.640 0.000 0.000 0.252 12 D C 0.460 176.367 176.300 -0.655 0.000 1.174 12 D CA 0.297 53.953 54.000 -0.572 0.000 0.866 12 D CB 0.572 41.145 40.800 -0.378 0.000 1.127 12 D HN 0.627 nan 8.370 nan 0.000 0.467 13 K N 0.868 120.995 120.400 -0.455 0.000 2.361 13 K HA 0.456 4.776 4.320 0.000 0.000 0.194 13 K C 1.482 178.021 176.600 -0.102 0.000 1.032 13 K CA 0.549 56.600 56.287 -0.392 0.000 1.048 13 K CB 0.744 32.954 32.500 -0.483 0.000 0.842 13 K HN 0.909 nan 8.250 nan 0.000 0.526 14 G N 1.004 109.752 108.800 -0.086 0.000 2.584 14 G HA2 -0.264 3.696 3.960 0.000 0.000 0.229 14 G HA3 -0.264 3.696 3.960 0.000 0.000 0.229 14 G C -0.969 173.942 174.900 0.018 0.000 1.320 14 G CA -0.735 44.356 45.100 -0.015 0.000 0.891 14 G HN 0.026 nan 8.290 nan 0.000 0.573 15 K N -0.691 119.729 120.400 0.033 0.000 2.338 15 K HA 0.503 4.823 4.320 0.000 0.000 0.290 15 K C 0.321 176.967 176.600 0.077 0.000 1.069 15 K CA 0.163 56.473 56.287 0.039 0.000 0.941 15 K CB 0.206 32.718 32.500 0.019 0.000 1.023 15 K HN 0.847 nan 8.250 nan 0.000 0.477 16 C N 0.884 120.238 119.300 0.090 0.000 2.454 16 C HA 0.765 5.225 4.460 0.000 0.000 0.336 16 C C 1.599 176.643 174.990 0.089 0.000 1.189 16 C CA -0.206 58.888 59.018 0.127 0.000 1.877 16 C CB 0.838 28.685 27.740 0.179 0.000 2.348 16 C HN 1.149 nan 8.230 nan 0.000 0.508 17 G N 2.227 111.081 108.800 0.090 0.000 2.305 17 G HA2 -0.237 3.723 3.960 0.000 0.000 0.287 17 G HA3 -0.237 3.723 3.960 0.000 0.000 0.287 17 G C -0.101 174.824 174.900 0.042 0.000 1.036 17 G CA -0.030 45.111 45.100 0.069 0.000 0.887 17 G HN 0.723 nan 8.290 nan 0.000 0.505 18 L N 0.300 121.540 121.223 0.028 0.000 2.483 18 L HA 0.286 4.626 4.340 0.000 0.000 0.276 18 L C -1.281 175.580 176.870 -0.016 0.000 1.213 18 L CA -1.635 53.206 54.840 0.002 0.000 0.843 18 L CB 0.351 42.405 42.059 -0.008 0.000 1.107 18 L HN 0.001 nan 8.230 nan 0.000 0.487 19 P HA 0.145 nan 4.420 nan 0.000 0.268 19 P C -0.501 176.743 177.300 -0.092 0.000 1.205 19 P CA -0.075 63.004 63.100 -0.035 0.000 0.771 19 P CB 0.420 32.105 31.700 -0.026 0.000 0.858 20 E N 0.932 121.061 120.200 -0.119 0.000 2.313 20 E HA 0.552 4.902 4.350 0.000 0.000 0.276 20 E C 0.029 176.391 176.600 -0.398 0.000 1.031 20 E CA -0.432 55.782 56.400 -0.311 0.000 0.857 20 E CB 0.275 29.735 29.700 -0.400 0.000 1.040 20 E HN 0.591 nan 8.360 nan 0.000 0.408 21 I N 1.333 121.581 120.570 -0.537 0.000 2.441 21 I HA 0.844 5.014 4.170 0.000 0.000 0.295 21 I C -0.629 175.145 176.117 -0.572 0.000 0.994 21 I CA -1.050 59.986 61.300 -0.439 0.000 1.144 21 I CB 0.494 38.198 38.000 -0.493 0.000 1.314 21 I HN 0.618 nan 8.210 nan 0.000 0.445 22 F N 3.872 123.781 119.950 -0.067 0.000 2.507 22 F HA 0.536 5.063 4.527 0.000 0.000 0.328 22 F C -0.019 175.793 175.800 0.021 0.000 1.136 22 F CA -0.987 56.996 58.000 -0.027 0.000 0.930 22 F CB 1.648 40.625 39.000 -0.039 0.000 1.166 22 F HN 0.547 nan 8.300 nan 0.000 0.436 23 D N 5.080 125.607 120.400 0.213 0.000 2.350 23 D HA 0.187 4.827 4.640 0.000 0.000 0.249 23 D C -2.080 174.307 176.300 0.144 0.000 1.119 23 D CA -0.946 53.154 54.000 0.167 0.000 0.886 23 D CB 1.005 41.889 40.800 0.140 0.000 1.195 23 D HN 0.170 nan 8.370 nan 0.000 0.437 24 P HA 0.103 nan 4.420 nan 0.000 0.270 24 P C -2.062 175.290 177.300 0.087 0.000 1.223 24 P CA -1.106 62.047 63.100 0.089 0.000 0.785 24 P CB 0.192 31.934 31.700 0.070 0.000 0.923 25 P HA -0.211 nan 4.420 nan 0.000 0.216 25 P C 1.681 179.034 177.300 0.089 0.000 1.150 25 P CA 2.473 65.621 63.100 0.080 0.000 0.843 25 P CB -0.405 31.334 31.700 0.066 0.000 0.787 26 E N 0.381 120.630 120.200 0.081 0.000 2.047 26 E HA -0.242 4.108 4.350 0.000 0.000 0.191 26 E C 2.031 178.688 176.600 0.095 0.000 0.987 26 E CA 1.579 58.029 56.400 0.085 0.000 0.799 26 E CB -1.497 28.243 29.700 0.066 0.000 0.752 26 E HN 0.427 nan 8.360 nan 0.000 0.449 27 E N -0.774 119.478 120.200 0.087 0.000 2.106 27 E HA -0.092 4.258 4.350 0.000 0.000 0.192 27 E C 2.177 178.835 176.600 0.096 0.000 0.984 27 E CA 0.970 57.423 56.400 0.088 0.000 0.806 27 E CB -0.089 29.661 29.700 0.083 0.000 0.750 27 E HN 0.393 nan 8.360 nan 0.000 0.458 28 L N 1.308 122.588 121.223 0.096 0.000 2.046 28 L HA -0.176 4.164 4.340 0.000 0.000 0.208 28 L C 2.268 179.202 176.870 0.106 0.000 1.077 28 L CA 1.888 56.780 54.840 0.087 0.000 0.747 28 L CB -0.325 41.786 42.059 0.086 0.000 0.896 28 L HN 0.079 nan 8.230 nan 0.000 0.432 29 E N -0.042 120.245 120.200 0.145 0.000 2.085 29 E HA -0.238 4.112 4.350 0.000 0.000 0.194 29 E C 2.369 179.179 176.600 0.349 0.000 0.994 29 E CA 2.087 58.624 56.400 0.228 0.000 0.801 29 E CB -0.121 29.721 29.700 0.236 0.000 0.743 29 E HN 0.424 nan 8.360 nan 0.000 0.453 30 R N 1.097 121.758 120.500 0.267 0.000 2.090 30 R HA 0.011 4.351 4.340 0.000 0.000 0.228 30 R C 2.292 178.737 176.300 0.241 0.000 1.110 30 R CA 1.746 58.005 56.100 0.264 0.000 0.973 30 R CB -0.952 29.438 30.300 0.151 0.000 0.869 30 R HN 0.214 nan 8.270 nan 0.000 0.440 31 K N 0.124 120.619 120.400 0.158 0.000 2.097 31 K HA -0.005 4.315 4.320 0.000 0.000 0.205 31 K C 2.126 178.780 176.600 0.090 0.000 1.050 31 K CA 1.244 57.590 56.287 0.097 0.000 0.938 31 K CB -0.043 32.479 32.500 0.038 0.000 0.718 31 K HN 0.217 nan 8.250 nan 0.000 0.442 32 V N -0.245 119.721 119.914 0.087 0.000 2.427 32 V HA -0.202 3.918 4.120 0.000 0.000 0.248 32 V C 1.692 177.841 176.094 0.092 0.000 1.051 32 V CA 1.457 63.747 62.300 -0.017 0.000 1.048 32 V CB -0.501 31.214 31.823 -0.180 0.000 0.666 32 V HN 0.416 nan 8.190 nan 0.000 0.456 33 W N 0.329 121.792 121.300 0.271 0.000 2.388 33 W HA -0.142 4.518 4.660 0.000 0.000 0.294 33 W C 2.595 179.191 176.519 0.127 0.000 1.212 33 W CA 1.392 58.864 57.345 0.212 0.000 1.271 33 W CB -0.005 29.500 29.460 0.076 0.000 1.126 33 W HN 0.194 nan 8.180 nan 0.000 0.535 34 E N 0.449 120.833 120.200 0.307 0.000 2.106 34 E HA -0.210 4.140 4.350 0.000 0.000 0.192 34 E C 1.957 178.621 176.600 0.108 0.000 0.984 34 E CA 1.178 57.689 56.400 0.185 0.000 0.806 34 E CB -0.510 29.265 29.700 0.126 0.000 0.750 34 E HN 0.146 nan 8.360 nan 0.000 0.458 35 L N 0.188 121.442 121.223 0.053 0.000 2.056 35 L HA 0.017 4.357 4.340 0.000 0.000 0.207 35 L C 2.141 178.952 176.870 -0.098 0.000 1.078 35 L CA 2.183 57.005 54.840 -0.031 0.000 0.749 35 L CB -0.993 41.029 42.059 -0.062 0.000 0.901 35 L HN 0.160 nan 8.230 nan 0.000 0.433 36 A N -0.109 122.627 122.820 -0.140 0.000 1.908 36 A HA -0.216 4.104 4.320 0.000 0.000 0.218 36 A C 2.657 179.988 177.584 -0.422 0.000 1.181 36 A CA 2.612 54.362 52.037 -0.477 0.000 0.627 36 A CB -0.999 17.705 19.000 -0.494 0.000 0.818 36 A HN 0.488 nan 8.150 nan 0.000 0.445 37 R N -0.289 120.282 120.500 0.117 0.000 2.081 37 R HA 0.044 4.385 4.340 0.000 0.000 0.235 37 R C 2.145 178.574 176.300 0.215 0.000 1.131 37 R CA 1.734 58.061 56.100 0.377 0.000 0.960 37 R CB -1.536 28.962 30.300 0.329 0.000 0.856 37 R HN 0.570 nan 8.270 nan 0.000 0.436 38 L N 0.226 121.499 121.223 0.083 0.000 2.093 38 L HA -0.119 4.221 4.340 0.000 0.000 0.208 38 L C 2.621 179.501 176.870 0.016 0.000 1.085 38 L CA 1.088 55.953 54.840 0.042 0.000 0.755 38 L CB -0.277 41.782 42.059 -0.000 0.000 0.904 38 L HN 0.227 nan 8.230 nan 0.000 0.435 39 V N -1.471 118.405 119.914 -0.063 0.000 2.307 39 V HA -0.254 3.866 4.120 0.000 0.000 0.245 39 V C 2.239 178.348 176.094 0.025 0.000 1.045 39 V CA 1.547 63.796 62.300 -0.085 0.000 1.024 39 V CB -0.576 31.125 31.823 -0.203 0.000 0.651 39 V HN 0.517 nan 8.190 nan 0.000 0.449 40 W N 0.348 121.691 121.300 0.070 0.000 2.363 40 W HA -0.127 4.533 4.660 0.000 0.000 0.296 40 W C 2.475 179.025 176.519 0.052 0.000 1.212 40 W CA 1.236 58.621 57.345 0.067 0.000 1.260 40 W CB -0.794 28.714 29.460 0.080 0.000 1.131 40 W HN 0.376 nan 8.180 nan 0.000 0.530 41 Q N -0.510 119.450 119.800 0.266 0.000 2.389 41 Q HA 0.012 4.352 4.340 0.000 0.000 0.204 41 Q C 0.641 176.705 176.000 0.107 0.000 0.944 41 Q CA 0.426 56.326 55.803 0.162 0.000 0.908 41 Q CB 0.093 28.913 28.738 0.136 0.000 1.002 41 Q HN -0.092 nan 8.270 nan 0.000 0.493 42 S N -0.136 115.620 115.700 0.093 0.000 2.554 42 S HA 0.186 4.656 4.470 0.000 0.000 0.278 42 S C 0.670 175.308 174.600 0.064 0.000 1.242 42 S CA -0.576 57.660 58.200 0.059 0.000 1.051 42 S CB 1.764 64.982 63.200 0.031 0.000 0.986 42 S HN 0.101 nan 8.310 nan 0.000 0.502 43 S N 1.599 117.329 115.700 0.051 0.000 2.404 43 S HA 0.074 4.544 4.470 0.000 0.000 0.223 43 S C 0.921 175.550 174.600 0.048 0.000 1.040 43 S CA 0.167 58.397 58.200 0.050 0.000 0.957 43 S CB 0.157 63.381 63.200 0.039 0.000 0.826 43 S HN 0.607 nan 8.310 nan 0.000 0.491 44 S N 2.062 117.785 115.700 0.039 0.000 2.577 44 S HA 0.499 4.970 4.470 0.000 0.000 0.294 44 S C -0.812 173.809 174.600 0.036 0.000 1.161 44 S CA -0.536 57.689 58.200 0.042 0.000 1.143 44 S CB 0.356 63.573 63.200 0.029 0.000 0.991 44 S HN 0.056 nan 8.310 nan 0.000 0.475 45 V N 5.881 125.827 119.914 0.053 0.000 2.383 45 V HA 0.494 4.614 4.120 0.000 0.000 0.275 45 V C -0.147 175.983 176.094 0.060 0.000 1.036 45 V CA -0.561 61.752 62.300 0.022 0.000 0.889 45 V CB 1.383 33.227 31.823 0.035 0.000 0.985 45 V HN 0.631 nan 8.190 nan 0.000 0.459 46 V N 5.734 125.641 119.914 -0.013 0.000 2.448 46 V HA 0.517 4.637 4.120 0.000 0.000 0.295 46 V C -0.541 175.473 176.094 -0.133 0.000 1.025 46 V CA -0.549 61.755 62.300 0.008 0.000 0.859 46 V CB 1.659 33.487 31.823 0.008 0.000 0.988 46 V HN 0.643 nan 8.190 nan 0.000 0.431 47 F N 3.264 123.128 119.950 -0.145 0.000 2.422 47 F HA 0.551 5.078 4.527 0.000 0.000 0.333 47 F C 0.670 176.287 175.800 -0.305 0.000 1.095 47 F CA -0.328 57.590 58.000 -0.138 0.000 1.038 47 F CB 1.242 40.161 39.000 -0.136 0.000 1.156 47 F HN 0.458 nan 8.300 nan 0.000 0.483 48 H N 1.386 120.525 119.070 0.116 0.000 2.708 48 H HA 0.303 4.859 4.556 0.000 0.000 0.320 48 H C -0.515 174.848 175.328 0.059 0.000 0.991 48 H CA -0.637 55.444 56.048 0.055 0.000 1.243 48 H CB 1.533 31.316 29.762 0.034 0.000 1.446 48 H HN 0.585 nan 8.280 nan 0.000 0.502 49 T N 0.987 115.607 114.554 0.110 0.000 2.895 49 T HA 0.681 5.031 4.350 0.000 0.000 0.283 49 T C 0.664 175.428 174.700 0.107 0.000 1.014 49 T CA -0.919 61.243 62.100 0.103 0.000 1.037 49 T CB 2.358 71.297 68.868 0.117 0.000 1.006 49 T HN 0.591 nan 8.240 nan 0.000 0.468 50 G N -0.199 108.662 108.800 0.101 0.000 3.013 50 G HA2 0.613 4.573 3.960 0.000 0.000 0.278 50 G HA3 0.613 4.573 3.960 0.000 0.000 0.278 50 G C 0.939 175.913 174.900 0.124 0.000 1.353 50 G CA -0.554 44.621 45.100 0.125 0.000 1.043 50 G HN 0.989 nan 8.290 nan 0.000 0.523 51 A N -0.793 122.140 122.820 0.188 0.000 2.084 51 A HA 0.064 4.384 4.320 0.000 0.000 0.221 51 A C 2.449 180.069 177.584 0.061 0.000 1.161 51 A CA 2.393 54.527 52.037 0.163 0.000 0.653 51 A CB -0.858 18.293 19.000 0.252 0.000 0.802 51 A HN 1.262 nan 8.150 nan 0.000 0.457 52 G N 0.603 109.437 108.800 0.056 0.000 2.470 52 G HA2 -0.092 3.869 3.960 0.000 0.000 0.220 52 G HA3 -0.092 3.869 3.960 0.000 0.000 0.220 52 G C 1.311 176.214 174.900 0.005 0.000 1.121 52 G CA 1.043 46.157 45.100 0.023 0.000 0.766 52 G HN 0.958 nan 8.290 nan 0.000 0.553 53 I N -2.540 118.019 120.570 -0.019 0.000 3.684 53 I HA 0.315 4.485 4.170 0.000 0.000 0.304 53 I C 1.430 177.516 176.117 -0.052 0.000 1.278 53 I CA 0.517 61.766 61.300 -0.085 0.000 1.272 53 I CB 0.641 38.516 38.000 -0.208 0.000 1.029 53 I HN -0.074 nan 8.210 nan 0.000 0.458 54 S N 0.150 115.854 115.700 0.007 0.000 2.578 54 S HA 0.021 4.491 4.470 0.000 0.000 0.228 54 S C 1.815 176.395 174.600 -0.033 0.000 1.022 54 S CA 0.565 58.786 58.200 0.035 0.000 0.967 54 S CB 0.125 63.366 63.200 0.068 0.000 0.914 54 S HN 0.697 nan 8.310 nan 0.000 0.515 55 T N 1.248 115.776 114.554 -0.042 0.000 2.759 55 T HA -0.043 4.307 4.350 0.000 0.000 0.269 55 T C 1.883 176.545 174.700 -0.064 0.000 1.042 55 T CA 1.202 63.261 62.100 -0.068 0.000 1.140 55 T CB -0.510 68.335 68.868 -0.038 0.000 0.864 55 T HN 0.311 nan 8.240 nan 0.000 0.455 56 A N 0.712 123.507 122.820 -0.041 0.000 2.216 56 A HA 0.195 4.515 4.320 0.000 0.000 0.214 56 A C 2.407 179.949 177.584 -0.069 0.000 1.160 56 A CA 1.186 53.188 52.037 -0.057 0.000 0.725 56 A CB -0.630 18.341 19.000 -0.048 0.000 0.784 56 A HN 0.502 nan 8.150 nan 0.000 0.472 57 S N -2.141 113.515 115.700 -0.073 0.000 2.524 57 S HA 0.385 4.855 4.470 0.000 0.000 0.215 57 S C 1.299 175.843 174.600 -0.094 0.000 0.986 57 S CA 0.756 58.901 58.200 -0.091 0.000 0.911 57 S CB 0.307 63.441 63.200 -0.109 0.000 0.805 57 S HN 1.489 nan 8.310 nan 0.000 0.501 58 G N 1.409 110.147 108.800 -0.104 0.000 2.163 58 G HA2 -0.182 3.778 3.960 0.000 0.000 0.213 58 G HA3 -0.182 3.778 3.960 0.000 0.000 0.213 58 G C -0.049 174.738 174.900 -0.188 0.000 0.991 58 G CA -0.381 44.647 45.100 -0.119 0.000 0.653 58 G HN 0.459 nan 8.290 nan 0.000 0.518 59 I N 3.174 123.616 120.570 -0.213 0.000 2.312 59 I HA 0.341 4.511 4.170 0.000 0.000 0.290 59 I C -1.677 174.190 176.117 -0.417 0.000 1.008 59 I CA -2.414 58.683 61.300 -0.338 0.000 1.226 59 I CB 1.647 39.557 38.000 -0.150 0.000 1.371 59 I HN -0.088 nan 8.210 nan 0.000 0.468 60 P HA 0.117 nan 4.420 nan 0.000 0.274 60 P C -1.055 175.947 177.300 -0.497 0.000 1.231 60 P CA -0.326 62.464 63.100 -0.517 0.000 0.790 60 P CB 0.807 32.145 31.700 -0.603 0.000 0.951 61 D N 0.678 120.872 120.400 -0.343 0.000 2.403 61 D HA 0.103 4.743 4.640 0.000 0.000 0.278 61 D C 0.632 176.632 176.300 -0.501 0.000 1.230 61 D CA 0.042 53.858 54.000 -0.308 0.000 1.062 61 D CB -0.279 40.481 40.800 -0.066 0.000 1.119 61 D HN 0.249 nan 8.370 nan 0.000 0.557 62 F N -2.115 117.769 119.950 -0.110 0.000 2.453 62 F HA 0.295 4.822 4.527 0.000 0.000 0.284 62 F C 2.773 178.550 175.800 -0.037 0.000 1.065 62 F CA 0.821 58.686 58.000 -0.226 0.000 1.411 62 F CB -0.064 38.891 39.000 -0.076 0.000 1.131 62 F HN 0.378 nan 8.300 nan 0.000 0.582 63 R N 1.154 121.811 120.500 0.262 0.000 2.508 63 R HA 0.511 4.851 4.340 0.000 0.000 0.300 63 R C 0.888 177.262 176.300 0.123 0.000 0.970 63 R CA 0.354 56.593 56.100 0.231 0.000 1.102 63 R CB -1.257 29.195 30.300 0.254 0.000 1.246 63 R HN 0.218 nan 8.270 nan 0.000 0.539 64 G N 0.791 109.635 108.800 0.073 0.000 2.651 64 G HA2 0.351 4.312 3.960 0.000 0.000 0.260 64 G HA3 0.351 4.312 3.960 0.000 0.000 0.260 64 G C -1.236 173.697 174.900 0.056 0.000 1.216 64 G CA -0.402 44.720 45.100 0.036 0.000 0.913 64 G HN 0.119 nan 8.290 nan 0.000 0.535 65 P HA -0.157 nan 4.420 nan 0.000 0.217 65 P C 0.637 178.101 177.300 0.273 0.000 1.151 65 P CA 1.561 64.728 63.100 0.112 0.000 0.849 65 P CB 0.031 31.754 31.700 0.038 0.000 0.787 66 H N -1.374 117.682 119.070 -0.024 0.000 2.475 66 H HA 0.325 4.881 4.556 0.000 0.000 0.276 66 H C 1.103 176.368 175.328 -0.104 0.000 1.126 66 H CA -0.790 55.227 56.048 -0.052 0.000 1.023 66 H CB 0.380 30.108 29.762 -0.058 0.000 1.669 66 H HN 0.096 nan 8.280 nan 0.000 0.573 67 G N 0.309 109.117 108.800 0.014 0.000 2.667 67 G HA2 0.091 4.051 3.960 0.000 0.000 0.250 67 G HA3 0.091 4.051 3.960 0.000 0.000 0.250 67 G C 1.250 176.050 174.900 -0.167 0.000 1.212 67 G CA -0.414 44.624 45.100 -0.104 0.000 0.874 67 G HN 0.107 nan 8.290 nan 0.000 0.561 68 V N 0.195 119.883 119.914 -0.377 0.000 2.214 68 V HA -0.262 3.859 4.120 0.000 0.000 0.247 68 V C 2.412 178.381 176.094 -0.209 0.000 1.051 68 V CA 2.495 64.517 62.300 -0.463 0.000 1.003 68 V CB -1.035 30.251 31.823 -0.896 0.000 0.635 68 V HN 0.862 nan 8.190 nan 0.000 0.447 69 W N -0.109 121.293 121.300 0.169 0.000 2.402 69 W HA -0.112 4.548 4.660 0.000 0.000 0.286 69 W C 2.565 179.139 176.519 0.092 0.000 1.221 69 W CA 0.912 58.346 57.345 0.149 0.000 1.257 69 W CB -1.201 28.370 29.460 0.185 0.000 1.120 69 W HN 0.145 nan 8.180 nan 0.000 0.551 70 T N 1.050 115.743 114.554 0.232 0.000 2.708 70 T HA -0.221 4.129 4.350 0.000 0.000 0.266 70 T C 1.876 176.630 174.700 0.090 0.000 1.037 70 T CA 1.500 63.688 62.100 0.146 0.000 1.146 70 T CB -0.331 68.604 68.868 0.112 0.000 0.865 70 T HN -0.059 nan 8.240 nan 0.000 0.435 71 M N 1.183 120.809 119.600 0.044 0.000 2.175 71 M HA 0.033 4.513 4.480 0.000 0.000 0.264 71 M C 2.180 178.506 176.300 0.042 0.000 1.063 71 M CA 1.147 56.448 55.300 0.002 0.000 1.119 71 M CB -1.145 31.423 32.600 -0.053 0.000 1.377 71 M HN 0.360 nan 8.290 nan 0.000 0.415 72 E N 0.203 120.464 120.200 0.101 0.000 2.077 72 E HA -0.203 4.147 4.350 0.000 0.000 0.193 72 E C 1.914 178.580 176.600 0.110 0.000 0.989 72 E CA 1.124 57.605 56.400 0.135 0.000 0.800 72 E CB -0.035 29.815 29.700 0.249 0.000 0.746 72 E HN 0.578 nan 8.360 nan 0.000 0.452 73 E N 0.152 120.421 120.200 0.115 0.000 2.153 73 E HA -0.153 4.197 4.350 0.000 0.000 0.194 73 E C 1.807 178.438 176.600 0.052 0.000 0.988 73 E CA 0.669 57.117 56.400 0.082 0.000 0.811 73 E CB 0.048 29.801 29.700 0.089 0.000 0.746 73 E HN 0.080 nan 8.360 nan 0.000 0.466 74 R N -0.689 119.837 120.500 0.043 0.000 2.310 74 R HA 0.076 4.417 4.340 0.000 0.000 0.202 74 R C 0.936 177.244 176.300 0.014 0.000 0.933 74 R CA 0.481 56.593 56.100 0.020 0.000 1.054 74 R CB 0.576 30.878 30.300 0.003 0.000 0.985 74 R HN 0.190 nan 8.270 nan 0.000 0.489 75 G N 0.983 109.798 108.800 0.026 0.000 2.176 75 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 75 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 75 G C -0.148 174.760 174.900 0.014 0.000 1.024 75 G CA 0.078 45.192 45.100 0.023 0.000 0.755 75 G HN 0.168 nan 8.290 nan 0.000 0.507 76 L N -0.819 120.408 121.223 0.007 0.000 2.279 76 L HA 0.920 5.260 4.340 0.000 0.000 0.262 76 L C 0.602 177.472 176.870 0.000 0.000 1.019 76 L CA -0.795 54.039 54.840 -0.010 0.000 0.823 76 L CB 1.967 43.999 42.059 -0.046 0.000 1.358 76 L HN 0.298 nan 8.230 nan 0.000 0.432 77 A N 0.901 123.717 122.820 -0.006 0.000 2.312 77 A HA 0.818 5.138 4.320 0.000 0.000 0.328 77 A C -2.477 175.095 177.584 -0.020 0.000 1.158 77 A CA -1.421 50.620 52.037 0.008 0.000 0.821 77 A CB 0.248 19.263 19.000 0.025 0.000 1.170 77 A HN 0.428 nan 8.150 nan 0.000 0.490 78 P HA 0.297 nan 4.420 nan 0.000 0.271 78 P C -0.943 176.322 177.300 -0.059 0.000 1.218 78 P CA -0.288 62.752 63.100 -0.100 0.000 0.780 78 P CB 0.751 32.344 31.700 -0.178 0.000 0.901 79 K N 2.165 122.482 120.400 -0.138 0.000 2.235 79 K HA 0.453 4.773 4.320 0.000 0.000 0.266 79 K C -1.551 174.926 176.600 -0.204 0.000 0.980 79 K CA -0.441 55.801 56.287 -0.075 0.000 0.849 79 K CB 0.031 32.502 32.500 -0.049 0.000 1.098 79 K HN 0.195 nan 8.250 nan 0.000 0.445 80 F N 2.982 122.861 119.950 -0.117 0.000 2.411 80 F HA 0.273 4.800 4.527 0.000 0.000 0.352 80 F C 0.641 176.366 175.800 -0.126 0.000 1.123 80 F CA -0.385 57.519 58.000 -0.161 0.000 1.044 80 F CB 1.751 40.624 39.000 -0.212 0.000 1.135 80 F HN 0.606 nan 8.300 nan 0.000 0.461 81 D N 1.593 121.995 120.400 0.004 0.000 2.342 81 D HA 0.063 4.704 4.640 0.000 0.000 0.221 81 D C 0.508 176.801 176.300 -0.012 0.000 1.101 81 D CA 0.533 54.526 54.000 -0.012 0.000 0.837 81 D CB 0.797 41.572 40.800 -0.041 0.000 0.938 81 D HN 0.486 nan 8.370 nan 0.000 0.508 82 T N -0.556 113.998 114.554 0.000 0.000 2.733 82 T HA 0.248 4.598 4.350 0.000 0.000 0.312 82 T C -1.030 173.625 174.700 -0.076 0.000 1.590 82 T CA -0.570 61.513 62.100 -0.029 0.000 1.005 82 T CB 1.555 70.395 68.868 -0.045 0.000 1.528 82 T HN -0.003 nan 8.240 nan 0.000 0.496 83 T N 0.560 115.065 114.554 -0.081 0.000 2.902 83 T HA 0.537 4.887 4.350 0.000 0.000 0.280 83 T C 1.053 175.702 174.700 -0.085 0.000 0.992 83 T CA -0.570 61.456 62.100 -0.122 0.000 1.015 83 T CB 0.578 69.435 68.868 -0.019 0.000 1.044 83 T HN 0.429 nan 8.240 nan 0.000 0.520 84 F N 0.457 120.435 119.950 0.046 0.000 2.216 84 F HA 0.057 4.585 4.527 0.000 0.000 0.300 84 F C 2.446 178.454 175.800 0.345 0.000 1.085 84 F CA 1.081 59.178 58.000 0.163 0.000 1.326 84 F CB -0.624 38.423 39.000 0.079 0.000 1.027 84 F HN 0.614 nan 8.300 nan 0.000 0.497 85 E N -0.331 120.136 120.200 0.446 0.000 2.107 85 E HA -0.122 4.228 4.350 0.000 0.000 0.191 85 E C 2.207 178.947 176.600 0.233 0.000 0.982 85 E CA 1.402 58.048 56.400 0.409 0.000 0.809 85 E CB -0.269 29.610 29.700 0.297 0.000 0.756 85 E HN 0.304 nan 8.360 nan 0.000 0.459 86 S N -0.020 115.771 115.700 0.151 0.000 2.558 86 S HA 0.303 4.773 4.470 0.000 0.000 0.217 86 S C 0.989 175.631 174.600 0.070 0.000 0.975 86 S CA -0.135 58.128 58.200 0.105 0.000 0.912 86 S CB 0.173 63.411 63.200 0.064 0.000 0.776 86 S HN 0.188 nan 8.310 nan 0.000 0.526 87 A N 2.714 125.562 122.820 0.046 0.000 2.488 87 A HA 0.503 4.824 4.320 0.000 0.000 0.249 87 A C 0.521 178.009 177.584 -0.161 0.000 1.083 87 A CA -0.722 51.287 52.037 -0.047 0.000 0.768 87 A CB 0.020 18.996 19.000 -0.040 0.000 1.017 87 A HN 0.749 nan 8.150 nan 0.000 0.496 88 R N 2.465 122.807 120.500 -0.263 0.000 2.460 88 R HA 0.625 4.965 4.340 0.000 0.000 0.303 88 R C -3.104 172.786 176.300 -0.683 0.000 0.968 88 R CA -1.864 53.877 56.100 -0.598 0.000 0.889 88 R CB 0.601 30.697 30.300 -0.340 0.000 1.123 88 R HN 0.319 nan 8.270 nan 0.000 0.455 89 P HA -0.035 nan 4.420 nan 0.000 0.265 89 P C -0.145 176.914 177.300 -0.401 0.000 1.193 89 P CA 0.096 62.695 63.100 -0.836 0.000 0.765 89 P CB 0.766 31.897 31.700 -0.948 0.000 0.823 90 T N -0.191 114.317 114.554 -0.076 0.000 2.698 90 T HA 0.052 4.403 4.350 0.000 0.000 0.295 90 T C 1.274 175.961 174.700 -0.022 0.000 1.007 90 T CA -0.154 61.937 62.100 -0.015 0.000 0.980 90 T CB 0.198 69.093 68.868 0.045 0.000 1.036 90 T HN 0.366 nan 8.240 nan 0.000 0.526 91 Q N -0.277 119.503 119.800 -0.033 0.000 2.124 91 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 91 Q C 2.567 178.540 176.000 -0.045 0.000 0.977 91 Q CA 1.854 57.637 55.803 -0.034 0.000 0.850 91 Q CB -0.549 28.167 28.738 -0.037 0.000 0.901 91 Q HN 0.791 nan 8.270 nan 0.000 0.429 92 T N -0.366 114.149 114.554 -0.066 0.000 2.708 92 T HA -0.162 4.188 4.350 0.000 0.000 0.266 92 T C 1.313 175.927 174.700 -0.143 0.000 1.037 92 T CA 1.528 63.554 62.100 -0.123 0.000 1.146 92 T CB -0.314 68.463 68.868 -0.150 0.000 0.865 92 T HN 0.407 nan 8.240 nan 0.000 0.435 93 H N 0.316 119.316 119.070 -0.117 0.000 2.352 93 H HA 0.004 4.560 4.556 0.000 0.000 0.299 93 H C 2.215 177.510 175.328 -0.055 0.000 1.097 93 H CA 1.372 57.355 56.048 -0.109 0.000 1.311 93 H CB -0.040 29.593 29.762 -0.216 0.000 1.377 93 H HN 0.144 nan 8.280 nan 0.000 0.504 94 M N -0.345 119.292 119.600 0.061 0.000 2.349 94 M HA 0.069 4.549 4.480 0.000 0.000 0.266 94 M C 2.486 178.798 176.300 0.021 0.000 1.076 94 M CA 0.850 56.180 55.300 0.051 0.000 1.126 94 M CB -0.824 31.799 32.600 0.038 0.000 1.392 94 M HN 0.344 nan 8.290 nan 0.000 0.440 95 A N 0.429 123.230 122.820 -0.032 0.000 1.898 95 A HA -0.063 4.257 4.320 0.000 0.000 0.216 95 A C 2.280 179.801 177.584 -0.105 0.000 1.181 95 A CA 1.082 53.075 52.037 -0.073 0.000 0.620 95 A CB -0.811 18.123 19.000 -0.111 0.000 0.819 95 A HN 0.451 nan 8.150 nan 0.000 0.442 96 L N -0.552 120.587 121.223 -0.141 0.000 2.131 96 L HA -0.144 4.196 4.340 0.000 0.000 0.210 96 L C 2.465 179.408 176.870 0.121 0.000 1.092 96 L CA 0.763 55.500 54.840 -0.171 0.000 0.759 96 L CB -0.540 41.344 42.059 -0.292 0.000 0.903 96 L HN 0.229 nan 8.230 nan 0.000 0.435 97 V N -0.407 119.612 119.914 0.176 0.000 2.261 97 V HA -0.323 3.797 4.120 0.000 0.000 0.246 97 V C 2.498 178.614 176.094 0.036 0.000 1.047 97 V CA 1.988 64.396 62.300 0.181 0.000 1.015 97 V CB -0.414 31.505 31.823 0.160 0.000 0.642 97 V HN 0.432 nan 8.190 nan 0.000 0.446 98 Q N -0.177 119.635 119.800 0.020 0.000 2.084 98 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 98 Q C 2.025 178.019 176.000 -0.010 0.000 0.978 98 Q CA 1.801 57.603 55.803 -0.001 0.000 0.844 98 Q CB -0.432 28.306 28.738 -0.000 0.000 0.898 98 Q HN 0.619 nan 8.270 nan 0.000 0.426 99 L N 0.408 121.620 121.223 -0.019 0.000 2.046 99 L HA -0.180 4.160 4.340 0.000 0.000 0.208 99 L C 2.607 179.485 176.870 0.013 0.000 1.077 99 L CA 1.517 56.352 54.840 -0.009 0.000 0.747 99 L CB -0.543 41.482 42.059 -0.057 0.000 0.896 99 L HN 0.349 nan 8.230 nan 0.000 0.432 100 E N 0.730 120.929 120.200 -0.002 0.000 2.047 100 E HA -0.203 4.147 4.350 0.000 0.000 0.191 100 E C 2.296 178.843 176.600 -0.089 0.000 0.987 100 E CA 1.226 57.586 56.400 -0.068 0.000 0.799 100 E CB 0.024 29.550 29.700 -0.290 0.000 0.752 100 E HN 0.383 nan 8.360 nan 0.000 0.449 101 R N 0.187 120.635 120.500 -0.087 0.000 2.105 101 R HA -0.130 4.210 4.340 0.000 0.000 0.239 101 R C 2.331 178.615 176.300 -0.027 0.000 1.135 101 R CA 1.677 57.738 56.100 -0.064 0.000 0.967 101 R CB -0.330 29.941 30.300 -0.047 0.000 0.861 101 R HN 0.223 nan 8.270 nan 0.000 0.442 102 V N -3.171 116.740 119.914 -0.004 0.000 3.649 102 V HA 0.372 4.492 4.120 0.000 0.000 0.275 102 V C 1.018 177.131 176.094 0.032 0.000 1.281 102 V CA 0.598 62.910 62.300 0.019 0.000 1.143 102 V CB 0.102 31.947 31.823 0.036 0.000 0.892 102 V HN 0.442 nan 8.190 nan 0.000 0.441 103 G N 0.889 109.703 108.800 0.022 0.000 2.148 103 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 103 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 103 G C 0.440 175.378 174.900 0.063 0.000 0.981 103 G CA 0.616 45.737 45.100 0.036 0.000 0.670 103 G HN 0.560 nan 8.290 nan 0.000 0.528 104 L N -0.766 120.501 121.223 0.072 0.000 2.591 104 L HA 0.472 4.812 4.340 0.000 0.000 0.228 104 L C 1.104 178.058 176.870 0.139 0.000 1.133 104 L CA 0.260 55.158 54.840 0.097 0.000 0.880 104 L CB 0.371 42.480 42.059 0.084 0.000 1.033 104 L HN 0.352 nan 8.230 nan 0.000 0.450 105 L N -0.806 120.500 121.223 0.138 0.000 2.376 105 L HA 0.445 4.785 4.340 0.000 0.000 0.275 105 L C 1.028 177.997 176.870 0.164 0.000 0.987 105 L CA -0.207 54.757 54.840 0.206 0.000 0.828 105 L CB 1.399 43.576 42.059 0.196 0.000 1.249 105 L HN -0.058 nan 8.230 nan 0.000 0.409 106 R N 4.387 124.997 120.500 0.182 0.000 2.075 106 R HA 0.189 4.529 4.340 0.000 0.000 0.220 106 R C -0.017 176.451 176.300 0.280 0.000 1.118 106 R CA 1.230 57.437 56.100 0.178 0.000 0.986 106 R CB -0.184 30.201 30.300 0.142 0.000 0.884 106 R HN 0.547 nan 8.270 nan 0.000 0.439 107 F N -1.941 118.064 119.950 0.092 0.000 2.631 107 F HA 0.612 5.139 4.527 0.000 0.000 0.308 107 F C -1.769 174.056 175.800 0.042 0.000 1.097 107 F CA -1.635 56.411 58.000 0.076 0.000 0.952 107 F CB 2.258 41.265 39.000 0.011 0.000 1.307 107 F HN 0.076 nan 8.300 nan 0.000 0.450 108 L N 5.312 126.255 121.223 -0.468 0.000 2.343 108 L HA 0.729 5.069 4.340 0.000 0.000 0.278 108 L C -1.669 174.917 176.870 -0.473 0.000 0.996 108 L CA -0.601 53.953 54.840 -0.475 0.000 0.831 108 L CB 1.496 43.022 42.059 -0.889 0.000 1.232 108 L HN 0.348 nan 8.230 nan 0.000 0.413 109 V N 3.997 123.756 119.914 -0.258 0.000 2.370 109 V HA 0.644 4.764 4.120 0.000 0.000 0.283 109 V C 0.101 176.118 176.094 -0.128 0.000 1.023 109 V CA -0.312 61.917 62.300 -0.118 0.000 0.857 109 V CB 1.226 33.020 31.823 -0.048 0.000 0.985 109 V HN 0.828 nan 8.190 nan 0.000 0.443 110 S N 2.904 118.535 115.700 -0.114 0.000 2.526 110 S HA 0.442 4.912 4.470 0.000 0.000 0.293 110 S C 0.333 174.881 174.600 -0.087 0.000 1.092 110 S CA -0.552 57.616 58.200 -0.054 0.000 0.980 110 S CB 2.120 65.329 63.200 0.015 0.000 1.048 110 S HN 0.787 nan 8.310 nan 0.000 0.483 111 Q N 1.524 121.276 119.800 -0.080 0.000 2.356 111 Q HA 0.202 4.542 4.340 0.000 0.000 0.205 111 Q C -0.347 175.684 176.000 0.051 0.000 0.901 111 Q CA -0.010 55.649 55.803 -0.239 0.000 0.938 111 Q CB 0.189 28.871 28.738 -0.093 0.000 1.081 111 Q HN 0.517 nan 8.270 nan 0.000 0.517 112 N N 0.881 119.655 118.700 0.122 0.000 2.513 112 N HA -0.018 4.722 4.740 0.000 0.000 0.268 112 N C 0.726 176.337 175.510 0.169 0.000 1.180 112 N CA 0.106 53.270 53.050 0.190 0.000 0.948 112 N CB 1.656 40.245 38.487 0.171 0.000 1.083 112 N HN 0.001 nan 8.380 nan 0.000 0.455 113 V N -1.157 118.868 119.914 0.185 0.000 3.644 113 V HA 0.034 4.154 4.120 0.000 0.000 0.267 113 V C 1.135 177.275 176.094 0.077 0.000 1.277 113 V CA 0.420 62.786 62.300 0.111 0.000 1.096 113 V CB -0.353 31.512 31.823 0.070 0.000 0.828 113 V HN 0.513 nan 8.190 nan 0.000 0.446 114 D N 2.186 122.688 120.400 0.171 0.000 2.311 114 D HA 0.008 4.648 4.640 0.000 0.000 0.212 114 D C 1.801 178.303 176.300 0.337 0.000 0.972 114 D CA 1.228 55.409 54.000 0.302 0.000 0.887 114 D CB -0.768 40.256 40.800 0.374 0.000 0.915 114 D HN 0.959 nan 8.370 nan 0.000 0.497 115 G N -0.230 108.702 108.800 0.219 0.000 2.179 115 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 115 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 115 G C 0.826 175.687 174.900 -0.065 0.000 1.010 115 G CA 0.602 45.792 45.100 0.149 0.000 0.736 115 G HN 0.450 nan 8.290 nan 0.000 0.513 116 L N -0.814 120.326 121.223 -0.137 0.000 2.240 116 L HA 0.090 4.430 4.340 0.000 0.000 0.211 116 L C 2.643 179.294 176.870 -0.365 0.000 1.106 116 L CA 0.860 55.448 54.840 -0.420 0.000 0.793 116 L CB -0.321 41.244 42.059 -0.823 0.000 0.927 116 L HN 0.280 nan 8.230 nan 0.000 0.446 117 H N -0.685 118.355 119.070 -0.050 0.000 2.326 117 H HA -0.086 4.470 4.556 0.000 0.000 0.301 117 H C 2.392 177.742 175.328 0.038 0.000 1.081 117 H CA 1.607 57.659 56.048 0.007 0.000 1.334 117 H CB -0.105 29.602 29.762 -0.092 0.000 1.385 117 H HN 0.110 nan 8.280 nan 0.000 0.504 118 V N 1.025 121.020 119.914 0.136 0.000 2.295 118 V HA -0.234 3.886 4.120 0.000 0.000 0.246 118 V C 2.525 178.660 176.094 0.069 0.000 1.049 118 V CA 1.747 64.107 62.300 0.099 0.000 1.024 118 V CB -0.387 31.470 31.823 0.057 0.000 0.648 118 V HN 0.283 nan 8.190 nan 0.000 0.447 119 R N 0.873 121.370 120.500 -0.005 0.000 2.152 119 R HA -0.121 4.219 4.340 0.000 0.000 0.232 119 R C 2.462 178.931 176.300 0.282 0.000 1.117 119 R CA 1.482 57.615 56.100 0.054 0.000 0.981 119 R CB -0.450 29.806 30.300 -0.073 0.000 0.870 119 R HN 0.704 nan 8.270 nan 0.000 0.451 120 S N -0.948 114.838 115.700 0.143 0.000 2.515 120 S HA 0.025 4.495 4.470 0.000 0.000 0.231 120 S C 1.448 176.227 174.600 0.299 0.000 0.987 120 S CA 0.700 59.021 58.200 0.202 0.000 0.936 120 S CB 0.356 63.574 63.200 0.028 0.000 0.766 120 S HN 0.506 nan 8.310 nan 0.000 0.528 121 G N 0.139 109.072 108.800 0.221 0.000 2.144 121 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 121 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 121 G C -0.172 174.797 174.900 0.115 0.000 0.988 121 G CA -0.167 45.018 45.100 0.141 0.000 0.659 121 G HN 0.557 nan 8.290 nan 0.000 0.522 122 F N 3.682 123.653 119.950 0.036 0.000 2.538 122 F HA 0.472 4.999 4.527 0.000 0.000 0.371 122 F C -1.194 174.585 175.800 -0.034 0.000 1.087 122 F CA -1.640 56.356 58.000 -0.007 0.000 1.250 122 F CB 0.750 39.743 39.000 -0.012 0.000 1.110 122 F HN 0.006 nan 8.300 nan 0.000 0.570 123 P HA 0.043 nan 4.420 nan 0.000 0.267 123 P C -0.119 177.161 177.300 -0.032 0.000 1.209 123 P CA 0.130 63.105 63.100 -0.207 0.000 0.763 123 P CB 0.657 32.175 31.700 -0.303 0.000 0.816 124 R N 2.411 122.926 120.500 0.025 0.000 2.193 124 R HA -0.122 4.218 4.340 0.000 0.000 0.229 124 R C 1.445 177.763 176.300 0.031 0.000 1.110 124 R CA 1.600 57.729 56.100 0.049 0.000 0.988 124 R CB -0.315 30.008 30.300 0.038 0.000 0.871 124 R HN 0.595 nan 8.270 nan 0.000 0.458 125 D N 0.291 120.700 120.400 0.015 0.000 2.347 125 D HA -0.121 4.519 4.640 0.000 0.000 0.215 125 D C 0.864 177.220 176.300 0.092 0.000 0.976 125 D CA 0.881 54.913 54.000 0.053 0.000 0.884 125 D CB 0.037 40.858 40.800 0.035 0.000 0.915 125 D HN 0.103 nan 8.370 nan 0.000 0.526 126 K N -0.496 119.889 120.400 -0.026 0.000 2.455 126 K HA 0.248 4.568 4.320 0.000 0.000 0.206 126 K C -0.474 175.713 176.600 -0.688 0.000 1.027 126 K CA -0.438 55.747 56.287 -0.170 0.000 1.113 126 K CB 0.853 33.303 32.500 -0.083 0.000 0.850 126 K HN 0.051 nan 8.250 nan 0.000 0.503 127 L N 0.148 121.077 121.223 -0.491 0.000 2.410 127 L HA 0.576 4.916 4.340 0.000 0.000 0.270 127 L C -1.658 175.058 176.870 -0.257 0.000 0.983 127 L CA -0.597 53.950 54.840 -0.488 0.000 0.822 127 L CB 1.863 43.839 42.059 -0.139 0.000 1.285 127 L HN -0.024 nan 8.230 nan 0.000 0.409 128 A N 4.060 126.772 122.820 -0.180 0.000 2.291 128 A HA 0.633 4.953 4.320 0.000 0.000 0.311 128 A C -0.620 176.960 177.584 -0.007 0.000 1.224 128 A CA -0.474 51.610 52.037 0.078 0.000 0.821 128 A CB 0.351 19.529 19.000 0.297 0.000 1.172 128 A HN 0.735 nan 8.150 nan 0.000 0.494 129 E N 3.794 124.001 120.200 0.011 0.000 2.079 129 E HA 0.209 4.559 4.350 0.000 0.000 0.252 129 E C 0.371 176.972 176.600 0.001 0.000 0.992 129 E CA -0.269 56.133 56.400 0.005 0.000 0.829 129 E CB 0.662 30.385 29.700 0.038 0.000 1.158 129 E HN 0.739 nan 8.360 nan 0.000 0.435 130 L N 0.602 121.784 121.223 -0.067 0.000 2.079 130 L HA -0.195 4.145 4.340 0.000 0.000 0.210 130 L C 1.510 178.389 176.870 0.016 0.000 1.081 130 L CA 1.456 56.246 54.840 -0.083 0.000 0.752 130 L CB -0.406 41.521 42.059 -0.221 0.000 0.896 130 L HN 0.572 nan 8.230 nan 0.000 0.433 131 H N -1.164 117.911 119.070 0.008 0.000 2.652 131 H HA 0.348 4.904 4.556 0.000 0.000 0.274 131 H C 1.037 176.358 175.328 -0.011 0.000 1.021 131 H CA -0.063 55.970 56.048 -0.025 0.000 1.187 131 H CB 0.585 30.315 29.762 -0.053 0.000 1.505 131 H HN 0.381 nan 8.280 nan 0.000 0.530 132 G N 1.232 110.095 108.800 0.105 0.000 2.610 132 G HA2 -0.231 3.729 3.960 0.000 0.000 0.304 132 G HA3 -0.231 3.729 3.960 0.000 0.000 0.304 132 G C -1.340 173.605 174.900 0.075 0.000 1.309 132 G CA -0.604 44.540 45.100 0.073 0.000 0.906 132 G HN 0.349 nan 8.290 nan 0.000 0.521 133 N N 0.123 118.864 118.700 0.067 0.000 2.454 133 N HA 0.359 5.099 4.740 0.000 0.000 0.291 133 N C 1.420 176.961 175.510 0.052 0.000 1.079 133 N CA -0.236 52.870 53.050 0.092 0.000 0.893 133 N CB 1.354 39.918 38.487 0.128 0.000 1.512 133 N HN 0.899 nan 8.380 nan 0.000 0.497 134 M N 1.252 120.834 119.600 -0.030 0.000 2.630 134 M HA 0.130 4.610 4.480 0.000 0.000 0.254 134 M C -0.242 175.907 176.300 -0.252 0.000 1.092 134 M CA 1.058 56.233 55.300 -0.209 0.000 1.087 134 M CB -0.420 31.907 32.600 -0.455 0.000 1.453 134 M HN 0.249 nan 8.290 nan 0.000 0.509 135 F N 0.795 120.723 119.950 -0.037 0.000 2.746 135 F HA 0.276 4.803 4.527 0.000 0.000 0.297 135 F C 0.602 176.419 175.800 0.028 0.000 1.113 135 F CA -0.199 57.802 58.000 0.002 0.000 1.367 135 F CB 0.488 39.502 39.000 0.024 0.000 1.111 135 F HN -0.156 nan 8.300 nan 0.000 0.590 136 V N 2.203 122.227 119.914 0.183 0.000 2.370 136 V HA 0.220 4.340 4.120 0.000 0.000 0.279 136 V C -0.203 175.954 176.094 0.105 0.000 1.029 136 V CA -0.858 61.529 62.300 0.145 0.000 0.870 136 V CB 1.030 32.928 31.823 0.126 0.000 0.984 136 V HN 0.183 nan 8.190 nan 0.000 0.451 137 E N 3.666 123.944 120.200 0.130 0.000 2.183 137 E HA 0.703 5.053 4.350 0.000 0.000 0.271 137 E C -0.857 175.844 176.600 0.169 0.000 0.919 137 E CA -0.846 55.617 56.400 0.106 0.000 0.781 137 E CB 2.692 32.425 29.700 0.054 0.000 1.140 137 E HN 0.638 nan 8.360 nan 0.000 0.402 138 E N 1.933 122.206 120.200 0.123 0.000 2.212 138 E HA 0.264 4.614 4.350 0.000 0.000 0.268 138 E C -1.253 175.418 176.600 0.119 0.000 0.902 138 E CA -1.014 55.468 56.400 0.137 0.000 0.779 138 E CB 1.842 31.594 29.700 0.087 0.000 1.172 138 E HN 0.692 nan 8.360 nan 0.000 0.409 139 C N 3.779 123.169 119.300 0.150 0.000 2.585 139 C HA 0.469 4.929 4.460 0.000 0.000 0.406 139 C C 1.594 176.626 174.990 0.070 0.000 1.312 139 C CA 0.153 59.237 59.018 0.110 0.000 1.924 139 C CB -0.552 27.280 27.740 0.153 0.000 2.578 139 C HN 0.867 nan 8.230 nan 0.000 0.580 140 A N 4.112 126.960 122.820 0.047 0.000 2.066 140 A HA 0.126 4.446 4.320 0.000 0.000 0.218 140 A C 2.088 179.692 177.584 0.033 0.000 1.157 140 A CA 2.015 54.073 52.037 0.035 0.000 0.670 140 A CB -0.423 18.592 19.000 0.025 0.000 0.804 140 A HN 1.116 nan 8.150 nan 0.000 0.453 141 K N -0.837 119.585 120.400 0.037 0.000 2.121 141 K HA 0.017 4.337 4.320 0.000 0.000 0.203 141 K C 1.991 178.613 176.600 0.036 0.000 1.041 141 K CA 1.354 57.660 56.287 0.033 0.000 0.969 141 K CB -1.488 31.030 32.500 0.030 0.000 0.799 141 K HN 1.078 nan 8.250 nan 0.000 0.456 142 C N -2.074 117.253 119.300 0.046 0.000 2.906 142 C HA 0.657 5.118 4.460 0.000 0.000 0.274 142 C C 1.696 176.711 174.990 0.041 0.000 1.257 142 C CA 0.774 59.817 59.018 0.041 0.000 1.695 142 C CB -0.116 27.651 27.740 0.045 0.000 1.958 142 C HN 1.038 nan 8.230 nan 0.000 0.619 143 K N -0.389 120.041 120.400 0.050 0.000 3.407 143 K HA -0.209 4.111 4.320 0.000 0.000 0.312 143 K C 0.084 176.710 176.600 0.044 0.000 1.302 143 K CA 1.725 58.041 56.287 0.048 0.000 0.931 143 K CB -3.311 29.209 32.500 0.034 0.000 1.257 143 K HN 0.797 nan 8.250 nan 0.000 0.454 144 T N 2.012 116.595 114.554 0.048 0.000 2.853 144 T HA 0.333 4.683 4.350 0.000 0.000 0.298 144 T C 0.437 175.132 174.700 -0.008 0.000 0.978 144 T CA -0.095 61.995 62.100 -0.018 0.000 1.152 144 T CB 0.745 69.583 68.868 -0.050 0.000 0.914 144 T HN 0.562 nan 8.240 nan 0.000 0.539 145 Q N 1.869 121.617 119.800 -0.087 0.000 2.235 145 Q HA 0.377 4.717 4.340 0.000 0.000 0.250 145 Q C -1.200 174.694 176.000 -0.177 0.000 0.909 145 Q CA -0.542 55.252 55.803 -0.015 0.000 0.910 145 Q CB 1.204 29.951 28.738 0.015 0.000 1.223 145 Q HN 0.634 nan 8.270 nan 0.000 0.432 146 Y N 0.287 120.609 120.300 0.037 0.000 2.326 146 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 146 Y C -0.440 175.494 175.900 0.057 0.000 0.962 146 Y CA -0.874 57.250 58.100 0.040 0.000 1.167 146 Y CB 1.379 39.860 38.460 0.034 0.000 1.148 146 Y HN 0.288 nan 8.280 nan 0.000 0.463 147 V N 5.668 125.673 119.914 0.153 0.000 2.372 147 V HA 0.359 4.479 4.120 0.000 0.000 0.261 147 V C 0.214 176.404 176.094 0.160 0.000 1.055 147 V CA -0.835 61.550 62.300 0.140 0.000 0.930 147 V CB -0.148 31.723 31.823 0.080 0.000 1.031 147 V HN 0.609 nan 8.190 nan 0.000 0.479 148 R N 3.104 123.728 120.500 0.208 0.000 2.500 148 R HA 0.254 4.594 4.340 0.000 0.000 0.275 148 R C 0.876 177.337 176.300 0.268 0.000 1.051 148 R CA -0.562 55.661 56.100 0.205 0.000 1.088 148 R CB 1.029 31.433 30.300 0.174 0.000 1.063 148 R HN 0.798 nan 8.270 nan 0.000 0.511 149 D N -0.846 119.677 120.400 0.204 0.000 2.317 149 D HA -0.082 4.558 4.640 0.000 0.000 0.211 149 D C 0.312 176.824 176.300 0.354 0.000 0.966 149 D CA 0.515 54.634 54.000 0.198 0.000 0.876 149 D CB 0.090 40.956 40.800 0.110 0.000 0.927 149 D HN 0.511 nan 8.370 nan 0.000 0.519 150 T N -1.903 112.850 114.554 0.332 0.000 2.924 150 T HA 0.550 4.900 4.350 0.000 0.000 0.291 150 T C 0.282 174.964 174.700 -0.030 0.000 1.045 150 T CA -0.764 61.464 62.100 0.213 0.000 1.015 150 T CB 2.118 71.040 68.868 0.089 0.000 1.103 150 T HN 0.116 nan 8.240 nan 0.000 0.496 151 V N -0.518 119.166 119.914 -0.383 0.000 2.740 151 V HA 0.660 4.780 4.120 0.000 0.000 0.303 151 V C 0.817 176.743 176.094 -0.280 0.000 1.054 151 V CA -0.738 61.188 62.300 -0.624 0.000 1.106 151 V CB -0.894 30.550 31.823 -0.632 0.000 0.957 151 V HN 1.160 nan 8.190 nan 0.000 0.486 152 V N 4.567 124.337 119.914 -0.241 0.000 2.479 152 V HA 0.544 4.664 4.120 0.000 0.000 0.281 152 V C 1.569 177.585 176.094 -0.130 0.000 1.031 152 V CA 0.471 62.695 62.300 -0.128 0.000 1.038 152 V CB 0.523 32.297 31.823 -0.081 0.000 0.981 152 V HN 1.247 nan 8.190 nan 0.000 0.478 153 G N 3.953 112.698 108.800 -0.091 0.000 2.501 153 G HA2 0.063 4.023 3.960 0.000 0.000 0.220 153 G HA3 0.063 4.023 3.960 0.000 0.000 0.220 153 G C 0.791 175.652 174.900 -0.064 0.000 1.114 153 G CA 1.323 46.378 45.100 -0.075 0.000 0.757 153 G HN 1.185 nan 8.290 nan 0.000 0.559 154 T N -2.576 111.943 114.554 -0.058 0.000 2.952 154 T HA 0.757 5.107 4.350 0.000 0.000 0.286 154 T C -0.479 174.192 174.700 -0.047 0.000 1.024 154 T CA -0.877 61.198 62.100 -0.042 0.000 1.029 154 T CB 2.357 71.208 68.868 -0.028 0.000 1.094 154 T HN -0.054 nan 8.240 nan 0.000 0.515 155 M N 0.879 120.461 119.600 -0.030 0.000 2.433 155 M HA 0.563 5.043 4.480 0.000 0.000 0.290 155 M C 0.452 176.747 176.300 -0.008 0.000 1.173 155 M CA -0.417 54.868 55.300 -0.025 0.000 0.905 155 M CB 2.515 35.102 32.600 -0.021 0.000 1.692 155 M HN 1.248 nan 8.290 nan 0.000 0.462 156 G N 2.178 110.972 108.800 -0.009 0.000 2.167 156 G HA2 -0.175 3.785 3.960 0.000 0.000 0.194 156 G HA3 -0.175 3.785 3.960 0.000 0.000 0.194 156 G C 0.065 174.967 174.900 0.002 0.000 1.027 156 G CA -0.187 44.912 45.100 -0.001 0.000 0.717 156 G HN 0.910 nan 8.290 nan 0.000 0.501 157 L N -2.204 119.019 121.223 0.000 0.000 3.717 157 L HA -0.194 4.146 4.340 0.000 0.000 0.414 157 L C 0.874 177.748 176.870 0.006 0.000 1.228 157 L CA 1.483 56.327 54.840 0.006 0.000 0.918 157 L CB -1.445 40.621 42.059 0.012 0.000 1.865 157 L HN 0.479 nan 8.230 nan 0.000 0.922 158 K N 0.606 121.007 120.400 0.001 0.000 2.098 158 K HA 0.743 5.063 4.320 0.000 0.000 0.261 158 K C 0.682 177.280 176.600 -0.005 0.000 0.987 158 K CA 0.123 56.410 56.287 -0.000 0.000 0.916 158 K CB 1.222 33.721 32.500 -0.002 0.000 1.039 158 K HN 0.246 nan 8.250 nan 0.000 0.455 159 A N 1.086 123.903 122.820 -0.005 0.000 2.520 159 A HA 0.020 4.340 4.320 0.000 0.000 0.245 159 A C 1.123 178.697 177.584 -0.017 0.000 1.072 159 A CA 0.346 52.377 52.037 -0.010 0.000 0.761 159 A CB -0.190 18.805 19.000 -0.009 0.000 1.004 159 A HN 0.907 nan 8.150 nan 0.000 0.499 160 T N -0.168 114.371 114.554 -0.024 0.000 3.035 160 T HA 0.400 4.750 4.350 0.000 0.000 0.259 160 T C 1.417 176.097 174.700 -0.033 0.000 1.078 160 T CA 1.249 63.330 62.100 -0.032 0.000 1.132 160 T CB 0.091 68.936 68.868 -0.039 0.000 0.900 160 T HN 2.255 nan 8.240 nan 0.000 0.480 161 G N 1.227 110.007 108.800 -0.034 0.000 2.391 161 G HA2 -0.156 3.804 3.960 0.000 0.000 0.204 161 G HA3 -0.156 3.804 3.960 0.000 0.000 0.204 161 G C 0.249 175.123 174.900 -0.044 0.000 1.012 161 G CA -0.372 44.709 45.100 -0.033 0.000 0.651 161 G HN 0.645 nan 8.290 nan 0.000 0.494 162 R N 0.285 120.747 120.500 -0.062 0.000 2.582 162 R HA 0.693 5.033 4.340 0.000 0.000 0.271 162 R C 0.160 176.399 176.300 -0.101 0.000 1.078 162 R CA -0.067 55.979 56.100 -0.089 0.000 1.127 162 R CB 0.653 30.879 30.300 -0.122 0.000 1.038 162 R HN 0.293 nan 8.270 nan 0.000 0.500 163 L N 0.611 121.770 121.223 -0.107 0.000 2.313 163 L HA 0.413 4.753 4.340 0.000 0.000 0.268 163 L C -0.015 176.771 176.870 -0.140 0.000 1.010 163 L CA -1.067 53.718 54.840 -0.092 0.000 0.814 163 L CB 1.706 43.735 42.059 -0.050 0.000 1.304 163 L HN 0.643 nan 8.230 nan 0.000 0.441 164 C N 0.558 119.810 119.300 -0.080 0.000 2.676 164 C HA 0.196 4.656 4.460 0.000 0.000 0.416 164 C C 1.724 176.725 174.990 0.019 0.000 1.299 164 C CA 0.358 59.361 59.018 -0.025 0.000 2.048 164 C CB 0.135 27.925 27.740 0.084 0.000 2.713 164 C HN 0.952 nan 8.230 nan 0.000 0.624 165 T N 1.341 115.963 114.554 0.113 0.000 3.044 165 T HA 0.159 4.509 4.350 0.000 0.000 0.260 165 T C 0.254 175.030 174.700 0.125 0.000 1.019 165 T CA 0.405 62.569 62.100 0.108 0.000 0.921 165 T CB -0.594 68.343 68.868 0.115 0.000 1.053 165 T HN 0.982 nan 8.240 nan 0.000 0.533 166 V N 0.908 120.914 119.914 0.153 0.000 2.637 166 V HA 0.805 4.925 4.120 0.000 0.000 0.296 166 V C 0.410 176.540 176.094 0.060 0.000 1.046 166 V CA -1.055 61.301 62.300 0.094 0.000 1.066 166 V CB -0.009 31.860 31.823 0.076 0.000 0.968 166 V HN 0.550 nan 8.190 nan 0.000 0.483 175 C N 0.473 119.794 119.300 0.034 0.000 2.508 175 C HA 0.380 4.840 4.460 0.000 0.000 0.280 175 C C 2.459 177.465 174.990 0.028 0.000 1.262 175 C CA 3.194 62.233 59.018 0.035 0.000 1.706 175 C CB -1.047 26.724 27.740 0.052 0.000 2.078 175 C HN 2.656 nan 8.230 nan 0.000 0.480 176 R N -0.674 119.842 120.500 0.027 0.000 3.863 176 R HA -0.095 4.245 4.340 0.000 0.000 0.313 176 R C 0.539 176.843 176.300 0.007 0.000 1.202 176 R CA 1.975 58.082 56.100 0.011 0.000 0.852 176 R CB -3.038 27.266 30.300 0.007 0.000 1.292 176 R HN 1.537 nan 8.270 nan 0.000 0.519 177 G N -1.209 107.602 108.800 0.018 0.000 2.594 177 G HA2 0.582 4.542 3.960 0.000 0.000 0.243 177 G HA3 0.582 4.542 3.960 0.000 0.000 0.243 177 G C 0.548 175.450 174.900 0.003 0.000 1.229 177 G CA 0.497 45.607 45.100 0.017 0.000 0.843 177 G HN 1.727 nan 8.290 nan 0.000 0.578 178 E N 1.169 121.371 120.200 0.003 0.000 2.299 178 E HA 0.392 4.743 4.350 0.000 0.000 0.272 178 E C 0.339 176.936 176.600 -0.007 0.000 1.043 178 E CA -0.336 56.059 56.400 -0.008 0.000 0.895 178 E CB 0.217 29.915 29.700 -0.003 0.000 1.011 178 E HN 0.512 nan 8.360 nan 0.000 0.432 179 L N 3.231 124.434 121.223 -0.032 0.000 2.281 179 L HA 0.460 4.800 4.340 0.000 0.000 0.285 179 L C 0.752 177.613 176.870 -0.015 0.000 1.074 179 L CA -0.225 54.596 54.840 -0.031 0.000 0.817 179 L CB 0.847 42.843 42.059 -0.106 0.000 1.168 179 L HN 0.591 nan 8.230 nan 0.000 0.434 180 R N 0.984 121.489 120.500 0.009 0.000 2.778 180 R HA 0.310 4.650 4.340 0.000 0.000 0.277 180 R C -0.741 175.569 176.300 0.016 0.000 0.977 180 R CA -0.933 55.172 56.100 0.009 0.000 0.950 180 R CB 1.891 32.199 30.300 0.014 0.000 1.165 180 R HN 0.704 nan 8.270 nan 0.000 0.474 181 D N -0.815 119.587 120.400 0.004 0.000 2.363 181 D HA -0.033 4.607 4.640 0.000 0.000 0.240 181 D C 0.664 176.973 176.300 0.015 0.000 1.236 181 D CA -0.278 53.723 54.000 0.002 0.000 0.927 181 D CB 0.713 41.501 40.800 -0.020 0.000 1.150 181 D HN 0.574 nan 8.370 nan 0.000 0.458 182 T N -2.453 112.112 114.554 0.018 0.000 3.054 182 T HA 0.182 4.532 4.350 0.000 0.000 0.255 182 T C 0.788 175.500 174.700 0.020 0.000 1.035 182 T CA -0.538 61.580 62.100 0.029 0.000 0.941 182 T CB -0.043 68.853 68.868 0.047 0.000 1.026 182 T HN 0.281 nan 8.240 nan 0.000 0.533 183 I N 3.196 123.765 120.570 -0.001 0.000 2.587 183 I HA 0.214 4.384 4.170 0.000 0.000 0.284 183 I C 0.568 176.674 176.117 -0.020 0.000 1.134 183 I CA -1.104 60.188 61.300 -0.013 0.000 1.410 183 I CB -0.284 37.694 38.000 -0.037 0.000 1.392 183 I HN 0.305 nan 8.210 nan 0.000 0.545 184 L N 5.718 126.922 121.223 -0.032 0.000 2.395 184 L HA 0.244 4.584 4.340 0.000 0.000 0.269 184 L C 0.794 177.586 176.870 -0.131 0.000 1.133 184 L CA -0.133 54.669 54.840 -0.064 0.000 0.812 184 L CB 0.935 42.953 42.059 -0.068 0.000 1.125 184 L HN 0.575 nan 8.230 nan 0.000 0.452 185 D N 0.974 121.313 120.400 -0.102 0.000 2.539 185 D HA 0.071 4.711 4.640 0.000 0.000 0.280 185 D C 0.481 176.681 176.300 -0.167 0.000 1.208 185 D CA -0.265 53.673 54.000 -0.104 0.000 1.088 185 D CB 0.897 41.702 40.800 0.008 0.000 1.149 185 D HN 0.386 nan 8.370 nan 0.000 0.596 186 W N -0.025 121.246 121.300 -0.049 0.000 2.476 186 W HA -0.060 4.601 4.660 0.000 0.000 0.281 186 W C 2.271 178.757 176.519 -0.055 0.000 1.230 186 W CA 0.349 57.650 57.345 -0.074 0.000 1.287 186 W CB 0.368 29.774 29.460 -0.090 0.000 1.108 186 W HN 0.443 nan 8.180 nan 0.000 0.567 187 E N -0.259 120.046 120.200 0.175 0.000 2.276 187 E HA -0.029 4.321 4.350 0.000 0.000 0.193 187 E C -0.081 176.555 176.600 0.060 0.000 0.983 187 E CA 0.679 57.142 56.400 0.104 0.000 0.861 187 E CB -0.846 28.900 29.700 0.077 0.000 0.817 187 E HN 0.054 nan 8.360 nan 0.000 0.485 188 D N 2.443 122.866 120.400 0.037 0.000 2.423 188 D HA 0.031 4.671 4.640 0.000 0.000 0.238 188 D C 0.127 176.438 176.300 0.020 0.000 1.142 188 D CA 0.375 54.387 54.000 0.020 0.000 0.884 188 D CB 1.066 41.869 40.800 0.004 0.000 1.199 188 D HN 0.198 nan 8.370 nan 0.000 0.438 189 S N 1.214 116.929 115.700 0.025 0.000 2.586 189 S HA 0.364 4.834 4.470 0.000 0.000 0.274 189 S C 0.138 174.758 174.600 0.035 0.000 1.281 189 S CA -0.975 57.243 58.200 0.030 0.000 1.035 189 S CB 0.995 64.213 63.200 0.029 0.000 0.962 189 S HN 0.246 nan 8.310 nan 0.000 0.512 190 L N 3.034 124.285 121.223 0.046 0.000 2.483 190 L HA 0.300 4.640 4.340 0.000 0.000 0.276 190 L C -1.766 175.133 176.870 0.048 0.000 1.213 190 L CA -1.158 53.718 54.840 0.060 0.000 0.843 190 L CB -0.423 41.680 42.059 0.073 0.000 1.107 190 L HN 0.572 nan 8.230 nan 0.000 0.487 191 P HA 0.031 nan 4.420 nan 0.000 0.267 191 P C -0.350 176.973 177.300 0.040 0.000 1.209 191 P CA -0.185 62.941 63.100 0.044 0.000 0.763 191 P CB 0.683 32.412 31.700 0.048 0.000 0.816 192 D N 2.455 122.875 120.400 0.033 0.000 2.106 192 D HA -0.197 4.443 4.640 0.000 0.000 0.191 192 D C 1.976 178.292 176.300 0.026 0.000 0.997 192 D CA 1.509 55.525 54.000 0.026 0.000 0.834 192 D CB -0.323 40.490 40.800 0.022 0.000 0.956 192 D HN 0.451 nan 8.370 nan 0.000 0.448 193 R N 0.350 120.869 120.500 0.032 0.000 2.070 193 R HA -0.157 4.183 4.340 0.000 0.000 0.233 193 R C 1.486 177.816 176.300 0.050 0.000 1.137 193 R CA 1.906 58.028 56.100 0.036 0.000 0.945 193 R CB -0.170 30.155 30.300 0.041 0.000 0.845 193 R HN 0.143 nan 8.270 nan 0.000 0.430 194 D N 0.229 120.667 120.400 0.064 0.000 2.117 194 D HA -0.170 4.471 4.640 0.000 0.000 0.197 194 D C 1.705 178.050 176.300 0.075 0.000 0.987 194 D CA 0.916 54.970 54.000 0.089 0.000 0.829 194 D CB -0.036 40.810 40.800 0.077 0.000 0.961 194 D HN 0.114 nan 8.370 nan 0.000 0.460 195 L N 0.491 121.742 121.223 0.047 0.000 2.072 195 L HA 0.046 4.387 4.340 0.000 0.000 0.205 195 L C 2.020 178.895 176.870 0.007 0.000 1.079 195 L CA 1.395 56.255 54.840 0.033 0.000 0.752 195 L CB -0.730 41.349 42.059 0.033 0.000 0.906 195 L HN 0.013 nan 8.230 nan 0.000 0.436 196 A N -0.601 122.218 122.820 -0.002 0.000 1.902 196 A HA -0.165 4.155 4.320 0.000 0.000 0.217 196 A C 2.247 179.786 177.584 -0.074 0.000 1.181 196 A CA 1.995 54.016 52.037 -0.027 0.000 0.623 196 A CB -0.855 18.134 19.000 -0.017 0.000 0.818 196 A HN 0.479 nan 8.150 nan 0.000 0.443 197 L N -0.944 120.229 121.223 -0.083 0.000 2.093 197 L HA -0.129 4.211 4.340 0.000 0.000 0.208 197 L C 3.062 179.675 176.870 -0.430 0.000 1.085 197 L CA 0.927 55.627 54.840 -0.232 0.000 0.755 197 L CB -0.458 41.541 42.059 -0.100 0.000 0.904 197 L HN 0.424 nan 8.230 nan 0.000 0.435 198 A N -0.202 122.524 122.820 -0.157 0.000 1.898 198 A HA -0.273 4.047 4.320 0.000 0.000 0.216 198 A C 1.953 179.488 177.584 -0.081 0.000 1.181 198 A CA 2.113 54.113 52.037 -0.061 0.000 0.620 198 A CB -0.580 18.474 19.000 0.090 0.000 0.819 198 A HN 0.421 nan 8.150 nan 0.000 0.442 199 D N -0.804 119.556 120.400 -0.067 0.000 2.117 199 D HA -0.167 4.473 4.640 0.000 0.000 0.198 199 D C 1.984 178.234 176.300 -0.083 0.000 0.982 199 D CA 1.419 55.390 54.000 -0.048 0.000 0.828 199 D CB -0.140 40.640 40.800 -0.033 0.000 0.967 199 D HN 0.587 nan 8.370 nan 0.000 0.464 200 E N -0.228 119.893 120.200 -0.132 0.000 2.058 200 E HA -0.239 4.112 4.350 0.000 0.000 0.194 200 E C 1.990 178.490 176.600 -0.166 0.000 0.997 200 E CA 1.165 57.480 56.400 -0.142 0.000 0.801 200 E CB -0.200 29.402 29.700 -0.164 0.000 0.746 200 E HN 0.307 nan 8.360 nan 0.000 0.450 201 A N 0.575 123.226 122.820 -0.282 0.000 1.877 201 A HA -0.157 4.163 4.320 0.000 0.000 0.216 201 A C 2.395 179.924 177.584 -0.092 0.000 1.186 201 A CA 1.917 53.800 52.037 -0.257 0.000 0.620 201 A CB -0.581 18.109 19.000 -0.518 0.000 0.822 201 A HN 0.312 nan 8.150 nan 0.000 0.443 202 S N -0.495 115.179 115.700 -0.044 0.000 2.368 202 S HA -0.131 4.339 4.470 0.000 0.000 0.224 202 S C 2.063 176.666 174.600 0.005 0.000 1.029 202 S CA 1.312 59.540 58.200 0.046 0.000 0.988 202 S CB -0.295 62.977 63.200 0.120 0.000 0.838 202 S HN 0.586 nan 8.310 nan 0.000 0.462 203 R N 1.451 121.936 120.500 -0.026 0.000 2.075 203 R HA 0.101 4.441 4.340 0.000 0.000 0.232 203 R C 1.528 177.811 176.300 -0.029 0.000 1.126 203 R CA 1.078 57.159 56.100 -0.032 0.000 0.963 203 R CB -0.226 30.050 30.300 -0.039 0.000 0.858 203 R HN 0.358 nan 8.270 nan 0.000 0.435 204 N N 0.407 119.087 118.700 -0.034 0.000 2.467 204 N HA 0.032 4.772 4.740 0.000 0.000 0.184 204 N C -0.064 175.438 175.510 -0.013 0.000 1.106 204 N CA 0.206 53.240 53.050 -0.026 0.000 0.892 204 N CB 0.441 38.906 38.487 -0.036 0.000 0.969 204 N HN 0.113 nan 8.380 nan 0.000 0.454 205 A N 1.459 124.276 122.820 -0.006 0.000 2.388 205 A HA 0.144 4.464 4.320 0.000 0.000 0.257 205 A C 0.727 178.312 177.584 0.001 0.000 1.095 205 A CA -0.371 51.669 52.037 0.006 0.000 0.791 205 A CB 0.384 19.396 19.000 0.020 0.000 1.029 205 A HN 0.187 nan 8.150 nan 0.000 0.489 206 D N 0.393 120.795 120.400 0.003 0.000 2.369 206 D HA 0.224 4.865 4.640 0.000 0.000 0.211 206 D C -0.217 176.079 176.300 -0.008 0.000 1.077 206 D CA 0.107 54.107 54.000 0.001 0.000 0.842 206 D CB 0.148 40.954 40.800 0.009 0.000 0.947 206 D HN 0.244 nan 8.370 nan 0.000 0.509 207 L N 0.359 121.571 121.223 -0.018 0.000 2.562 207 L HA 0.443 4.783 4.340 0.000 0.000 0.266 207 L C -1.645 175.184 176.870 -0.067 0.000 0.949 207 L CA -0.443 54.367 54.840 -0.049 0.000 0.879 207 L CB 2.276 44.296 42.059 -0.065 0.000 1.278 207 L HN -0.084 nan 8.230 nan 0.000 0.404 208 S N 5.985 121.648 115.700 -0.061 0.000 2.498 208 S HA 0.803 5.273 4.470 0.000 0.000 0.317 208 S C -0.796 173.743 174.600 -0.102 0.000 1.090 208 S CA -0.470 57.722 58.200 -0.012 0.000 1.089 208 S CB 0.558 63.785 63.200 0.046 0.000 0.997 208 S HN 0.510 nan 8.310 nan 0.000 0.470 209 I N 4.424 124.875 120.570 -0.198 0.000 2.389 209 I HA 0.322 4.492 4.170 0.000 0.000 0.288 209 I C 0.335 176.436 176.117 -0.027 0.000 0.999 209 I CA -0.588 60.549 61.300 -0.272 0.000 1.129 209 I CB 2.198 39.776 38.000 -0.704 0.000 1.288 209 I HN 0.697 nan 8.210 nan 0.000 0.444 210 T N 5.879 120.443 114.554 0.017 0.000 2.799 210 T HA 0.726 5.076 4.350 0.000 0.000 0.286 210 T C -0.627 174.122 174.700 0.083 0.000 0.973 210 T CA -0.588 61.562 62.100 0.083 0.000 1.035 210 T CB 0.764 69.645 68.868 0.022 0.000 0.932 210 T HN 0.396 nan 8.240 nan 0.000 0.469 211 L N 3.450 124.744 121.223 0.118 0.000 2.376 211 L HA 0.624 4.964 4.340 0.000 0.000 0.275 211 L C 1.167 178.069 176.870 0.055 0.000 0.987 211 L CA -0.976 53.913 54.840 0.083 0.000 0.828 211 L CB 1.626 43.746 42.059 0.102 0.000 1.249 211 L HN 1.089 nan 8.230 nan 0.000 0.409 212 G N 1.492 110.311 108.800 0.032 0.000 2.305 212 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 212 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 212 G C 0.148 175.083 174.900 0.059 0.000 1.036 212 G CA 0.892 46.011 45.100 0.030 0.000 0.887 212 G HN 0.643 nan 8.290 nan 0.000 0.505 213 T N -1.335 113.257 114.554 0.064 0.000 2.861 213 T HA 0.621 4.971 4.350 0.000 0.000 0.287 213 T C 1.536 176.275 174.700 0.066 0.000 1.003 213 T CA 0.658 62.809 62.100 0.085 0.000 0.977 213 T CB 1.279 70.206 68.868 0.099 0.000 0.996 213 T HN 0.929 nan 8.240 nan 0.000 0.448 214 S N 4.234 119.981 115.700 0.077 0.000 2.489 214 S HA 0.066 4.536 4.470 0.000 0.000 0.228 214 S C 1.341 175.954 174.600 0.021 0.000 0.995 214 S CA 0.445 58.675 58.200 0.050 0.000 0.934 214 S CB -0.936 62.309 63.200 0.074 0.000 0.771 214 S HN 0.935 nan 8.310 nan 0.000 0.522 215 L N -0.834 120.417 121.223 0.047 0.000 3.843 215 L HA -0.306 4.034 4.340 0.000 0.000 0.411 215 L C 1.934 178.801 176.870 -0.005 0.000 1.205 215 L CA 0.630 55.496 54.840 0.043 0.000 0.945 215 L CB -2.555 39.538 42.059 0.056 0.000 1.929 215 L HN 0.582 nan 8.230 nan 0.000 0.934 216 Q N -0.205 119.613 119.800 0.029 0.000 2.354 216 Q HA 0.522 4.862 4.340 0.000 0.000 0.203 216 Q C 1.062 177.107 176.000 0.075 0.000 0.933 216 Q CA 1.357 57.177 55.803 0.027 0.000 0.901 216 Q CB -0.015 28.752 28.738 0.048 0.000 1.007 216 Q HN 0.763 nan 8.270 nan 0.000 0.495 217 I N 2.323 122.955 120.570 0.104 0.000 2.325 217 I HA 0.695 4.865 4.170 0.000 0.000 0.291 217 I C 0.496 176.691 176.117 0.131 0.000 1.019 217 I CA -1.242 60.129 61.300 0.120 0.000 1.302 217 I CB 0.340 38.393 38.000 0.088 0.000 1.401 217 I HN 0.635 nan 8.210 nan 0.000 0.485 218 R N 5.388 125.961 120.500 0.122 0.000 2.500 218 R HA 0.726 5.066 4.340 0.000 0.000 0.277 218 R C -1.962 174.403 176.300 0.108 0.000 1.026 218 R CA -1.093 55.074 56.100 0.113 0.000 1.058 218 R CB 0.554 30.912 30.300 0.096 0.000 1.078 218 R HN 0.574 nan 8.270 nan 0.000 0.509 219 P HA 0.079 nan 4.420 nan 0.000 0.245 219 P C 0.333 177.683 177.300 0.083 0.000 1.206 219 P CA 0.195 63.342 63.100 0.077 0.000 0.781 219 P CB 0.398 32.131 31.700 0.056 0.000 0.994 220 S N 0.951 116.717 115.700 0.110 0.000 2.365 220 S HA -0.127 4.343 4.470 0.000 0.000 0.225 220 S C 2.218 176.877 174.600 0.097 0.000 1.039 220 S CA 1.787 60.046 58.200 0.098 0.000 1.033 220 S CB -1.264 62.000 63.200 0.106 0.000 0.887 220 S HN 0.415 nan 8.310 nan 0.000 0.447 221 G N 1.775 110.650 108.800 0.124 0.000 2.471 221 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 221 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 221 G C 1.227 176.236 174.900 0.183 0.000 1.125 221 G CA 0.440 45.636 45.100 0.160 0.000 0.775 221 G HN 0.421 nan 8.290 nan 0.000 0.548 222 N N 0.146 118.901 118.700 0.091 0.000 2.424 222 N HA 0.102 4.842 4.740 0.000 0.000 0.178 222 N C 2.142 177.585 175.510 -0.112 0.000 1.060 222 N CA 0.043 53.057 53.050 -0.061 0.000 0.901 222 N CB 0.059 38.531 38.487 -0.026 0.000 0.979 222 N HN 0.269 nan 8.380 nan 0.000 0.451 223 L N 1.100 122.294 121.223 -0.048 0.000 2.042 223 L HA -0.112 4.228 4.340 0.000 0.000 0.210 223 L C -0.645 176.153 176.870 -0.120 0.000 1.076 223 L CA 1.471 56.298 54.840 -0.022 0.000 0.749 223 L CB -1.492 40.630 42.059 0.106 0.000 0.893 223 L HN 0.074 nan 8.230 nan 0.000 0.432 224 P HA -0.125 nan 4.420 nan 0.000 0.226 224 P C 1.718 178.878 177.300 -0.233 0.000 1.153 224 P CA 1.125 63.956 63.100 -0.448 0.000 0.777 224 P CB 0.082 31.434 31.700 -0.580 0.000 0.794 225 L N -1.214 119.859 121.223 -0.250 0.000 2.240 225 L HA -0.010 4.330 4.340 0.000 0.000 0.211 225 L C 2.355 179.114 176.870 -0.185 0.000 1.106 225 L CA 0.942 55.619 54.840 -0.270 0.000 0.793 225 L CB -0.981 40.822 42.059 -0.426 0.000 0.927 225 L HN -0.050 nan 8.230 nan 0.000 0.446 226 A N -0.250 122.490 122.820 -0.134 0.000 2.070 226 A HA -0.158 4.162 4.320 0.000 0.000 0.220 226 A C 2.294 179.839 177.584 -0.065 0.000 1.159 226 A CA 2.072 54.057 52.037 -0.087 0.000 0.656 226 A CB -0.633 18.334 19.000 -0.056 0.000 0.800 226 A HN 0.380 nan 8.150 nan 0.000 0.453 227 T N -0.564 113.954 114.554 -0.061 0.000 2.770 227 T HA -0.056 4.294 4.350 0.000 0.000 0.258 227 T C 2.034 176.704 174.700 -0.050 0.000 1.039 227 T CA 1.552 63.628 62.100 -0.040 0.000 1.143 227 T CB -0.148 68.707 68.868 -0.022 0.000 0.866 227 T HN 0.464 nan 8.240 nan 0.000 0.428 228 K N 1.844 122.201 120.400 -0.072 0.000 2.009 228 K HA -0.102 4.218 4.320 0.000 0.000 0.210 228 K C 2.429 178.990 176.600 -0.065 0.000 1.049 228 K CA 1.328 57.575 56.287 -0.066 0.000 0.929 228 K CB -0.169 32.282 32.500 -0.083 0.000 0.714 228 K HN 0.405 nan 8.250 nan 0.000 0.440 229 R N -0.372 120.075 120.500 -0.089 0.000 2.148 229 R HA -0.011 4.329 4.340 0.000 0.000 0.227 229 R C 1.582 177.852 176.300 -0.050 0.000 1.103 229 R CA 1.004 57.059 56.100 -0.075 0.000 0.983 229 R CB -0.298 29.946 30.300 -0.095 0.000 0.874 229 R HN 0.012 nan 8.270 nan 0.000 0.451 230 R N 0.303 120.776 120.500 -0.046 0.000 2.310 230 R HA 0.090 4.430 4.340 0.000 0.000 0.202 230 R C 0.726 177.012 176.300 -0.024 0.000 0.933 230 R CA 0.789 56.869 56.100 -0.033 0.000 1.054 230 R CB 0.847 31.128 30.300 -0.032 0.000 0.985 230 R HN 0.686 nan 8.270 nan 0.000 0.489 231 G N -0.349 108.437 108.800 -0.023 0.000 2.278 231 G HA2 -0.217 3.743 3.960 0.000 0.000 0.210 231 G HA3 -0.217 3.743 3.960 0.000 0.000 0.210 231 G C 0.535 175.428 174.900 -0.011 0.000 1.000 231 G CA -0.306 44.785 45.100 -0.014 0.000 0.635 231 G HN 0.539 nan 8.290 nan 0.000 0.495 232 G N 0.363 109.153 108.800 -0.016 0.000 2.667 232 G HA2 0.671 4.631 3.960 0.000 0.000 0.250 232 G HA3 0.671 4.631 3.960 0.000 0.000 0.250 232 G C 0.305 175.196 174.900 -0.016 0.000 1.212 232 G CA 1.146 46.238 45.100 -0.013 0.000 0.874 232 G HN 1.382 nan 8.290 nan 0.000 0.561 233 R N -0.633 119.858 120.500 -0.015 0.000 2.500 233 R HA 0.691 5.031 4.340 0.000 0.000 0.275 233 R C -0.646 175.635 176.300 -0.032 0.000 1.051 233 R CA -0.614 55.476 56.100 -0.017 0.000 1.088 233 R CB 1.029 31.322 30.300 -0.012 0.000 1.063 233 R HN 0.900 nan 8.270 nan 0.000 0.511 234 L N 1.397 122.602 121.223 -0.029 0.000 2.381 234 L HA 0.702 5.042 4.340 0.000 0.000 0.274 234 L C -1.168 175.677 176.870 -0.042 0.000 0.988 234 L CA -0.843 53.972 54.840 -0.041 0.000 0.824 234 L CB 2.484 44.525 42.059 -0.030 0.000 1.263 234 L HN 0.438 nan 8.230 nan 0.000 0.410 235 V N 5.961 125.835 119.914 -0.067 0.000 2.448 235 V HA 0.575 4.695 4.120 0.000 0.000 0.295 235 V C -0.386 175.668 176.094 -0.066 0.000 1.025 235 V CA -0.509 61.748 62.300 -0.071 0.000 0.859 235 V CB 1.766 33.533 31.823 -0.093 0.000 0.988 235 V HN 0.569 nan 8.190 nan 0.000 0.431 236 I N 4.198 124.731 120.570 -0.061 0.000 2.389 236 I HA 0.723 4.893 4.170 0.000 0.000 0.288 236 I C 0.253 176.319 176.117 -0.084 0.000 0.999 236 I CA -0.801 60.468 61.300 -0.051 0.000 1.129 236 I CB 1.437 39.423 38.000 -0.024 0.000 1.288 236 I HN 0.717 nan 8.210 nan 0.000 0.444 237 V N 4.289 124.170 119.914 -0.055 0.000 2.313 237 V HA 0.873 4.993 4.120 0.000 0.000 0.278 237 V C -0.435 175.633 176.094 -0.044 0.000 1.017 237 V CA -0.382 61.879 62.300 -0.066 0.000 0.823 237 V CB 1.328 33.132 31.823 -0.032 0.000 1.010 237 V HN 0.849 nan 8.190 nan 0.000 0.443 238 N N 2.414 121.078 118.700 -0.061 0.000 2.504 238 N HA 0.573 5.313 4.740 0.000 0.000 0.268 238 N C 0.377 175.849 175.510 -0.064 0.000 1.184 238 N CA -0.646 52.378 53.050 -0.043 0.000 0.875 238 N CB 2.150 40.631 38.487 -0.010 0.000 1.630 238 N HN 0.398 nan 8.380 nan 0.000 0.486 239 L N 0.513 121.644 121.223 -0.153 0.000 2.044 239 L HA 0.102 4.442 4.340 0.000 0.000 0.205 239 L C 0.838 177.550 176.870 -0.264 0.000 1.075 239 L CA 1.057 55.707 54.840 -0.317 0.000 0.747 239 L CB -0.150 41.646 42.059 -0.438 0.000 0.903 239 L HN 0.507 nan 8.230 nan 0.000 0.435 240 Q N -0.317 119.389 119.800 -0.157 0.000 2.256 240 Q HA 0.263 4.604 4.340 0.000 0.000 0.232 240 Q C -2.198 173.765 176.000 -0.061 0.000 0.965 240 Q CA -2.028 53.705 55.803 -0.117 0.000 0.908 240 Q CB 0.737 29.434 28.738 -0.068 0.000 1.209 240 Q HN -0.040 nan 8.270 nan 0.000 0.489 241 P HA 0.024 nan 4.420 nan 0.000 0.274 241 P C -0.841 176.447 177.300 -0.019 0.000 1.231 241 P CA -0.161 62.919 63.100 -0.033 0.000 0.790 241 P CB 0.691 32.358 31.700 -0.054 0.000 0.951 242 T N -2.309 112.237 114.554 -0.013 0.000 2.949 242 T HA 0.284 4.634 4.350 0.000 0.000 0.287 242 T C 1.074 175.722 174.700 -0.088 0.000 1.034 242 T CA -0.629 61.450 62.100 -0.036 0.000 1.018 242 T CB 1.373 70.234 68.868 -0.012 0.000 1.135 242 T HN 0.102 nan 8.240 nan 0.000 0.532 243 K N -0.272 120.013 120.400 -0.191 0.000 2.103 243 K HA -0.103 4.218 4.320 0.000 0.000 0.207 243 K C 1.045 177.434 176.600 -0.352 0.000 1.048 243 K CA 1.477 57.561 56.287 -0.339 0.000 0.930 243 K CB -1.056 31.112 32.500 -0.553 0.000 0.716 243 K HN 0.831 nan 8.250 nan 0.000 0.444 244 H N -0.275 118.832 119.070 0.061 0.000 2.490 244 H HA 0.295 4.852 4.556 0.000 0.000 0.285 244 H C 0.458 175.808 175.328 0.037 0.000 1.127 244 H CA -0.169 55.956 56.048 0.128 0.000 0.993 244 H CB 0.238 30.129 29.762 0.216 0.000 1.653 244 H HN 0.311 nan 8.280 nan 0.000 0.557 245 D N 1.546 121.965 120.400 0.031 0.000 2.149 245 D HA -0.151 4.489 4.640 0.000 0.000 0.198 245 D C 2.512 178.791 176.300 -0.035 0.000 0.990 245 D CA 1.395 55.401 54.000 0.009 0.000 0.839 245 D CB 0.217 41.019 40.800 0.003 0.000 0.948 245 D HN 0.515 nan 8.370 nan 0.000 0.460 246 R N 0.276 120.690 120.500 -0.145 0.000 2.148 246 R HA -0.106 4.234 4.340 0.000 0.000 0.227 246 R C 1.885 178.054 176.300 -0.218 0.000 1.103 246 R CA 1.678 57.649 56.100 -0.215 0.000 0.983 246 R CB -1.690 28.426 30.300 -0.306 0.000 0.874 246 R HN 0.506 nan 8.270 nan 0.000 0.451 247 H N -0.534 118.558 119.070 0.038 0.000 2.548 247 H HA 0.529 5.085 4.556 0.000 0.000 0.265 247 H C 1.058 176.387 175.328 0.001 0.000 0.969 247 H CA 0.030 56.087 56.048 0.014 0.000 1.155 247 H CB 0.367 30.129 29.762 0.000 0.000 1.394 247 H HN 0.613 nan 8.280 nan 0.000 0.570 248 A N 0.716 123.585 122.820 0.081 0.000 2.401 248 A HA 0.054 4.374 4.320 0.000 0.000 0.259 248 A C 0.232 177.828 177.584 0.020 0.000 1.103 248 A CA -0.364 51.696 52.037 0.038 0.000 0.789 248 A CB 0.273 19.282 19.000 0.016 0.000 1.035 248 A HN 0.340 nan 8.150 nan 0.000 0.491 249 D N 0.089 120.495 120.400 0.009 0.000 2.234 249 D HA 0.168 4.808 4.640 0.000 0.000 0.205 249 D C -0.102 176.198 176.300 -0.000 0.000 0.962 249 D CA 0.955 54.960 54.000 0.007 0.000 0.855 249 D CB 0.136 40.939 40.800 0.005 0.000 0.951 249 D HN 0.318 nan 8.370 nan 0.000 0.500 250 L N -0.404 120.809 121.223 -0.015 0.000 2.470 250 L HA 0.652 4.992 4.340 0.000 0.000 0.268 250 L C -1.148 175.683 176.870 -0.066 0.000 0.964 250 L CA -0.589 54.233 54.840 -0.030 0.000 0.839 250 L CB 1.460 43.503 42.059 -0.026 0.000 1.276 250 L HN -0.195 nan 8.230 nan 0.000 0.403 251 R N 5.293 125.732 120.500 -0.101 0.000 2.360 251 R HA 0.838 5.178 4.340 0.000 0.000 0.318 251 R C -1.250 174.805 176.300 -0.409 0.000 0.950 251 R CA -0.211 55.758 56.100 -0.218 0.000 0.837 251 R CB 0.794 31.005 30.300 -0.148 0.000 1.165 251 R HN 0.666 nan 8.270 nan 0.000 0.458 252 I N 2.672 122.986 120.570 -0.425 0.000 2.362 252 I HA 0.348 4.518 4.170 0.000 0.000 0.289 252 I C -0.511 175.325 176.117 -0.468 0.000 0.994 252 I CA -1.051 60.026 61.300 -0.372 0.000 1.158 252 I CB 1.907 39.811 38.000 -0.161 0.000 1.315 252 I HN 0.777 nan 8.210 nan 0.000 0.451 253 H N 4.806 123.840 119.070 -0.060 0.000 2.683 253 H HA 0.718 5.274 4.556 0.000 0.000 0.270 253 H C 0.299 175.551 175.328 -0.126 0.000 1.201 253 H CA -0.468 55.505 56.048 -0.125 0.000 1.277 253 H CB 1.062 30.744 29.762 -0.133 0.000 1.400 253 H HN 0.830 nan 8.280 nan 0.000 0.504 254 G N 0.712 109.460 108.800 -0.087 0.000 2.488 254 G HA2 0.169 4.129 3.960 0.000 0.000 0.301 254 G HA3 0.169 4.129 3.960 0.000 0.000 0.301 254 G C -1.799 173.010 174.900 -0.151 0.000 1.339 254 G CA -1.015 44.031 45.100 -0.091 0.000 0.803 254 G HN 0.244 nan 8.290 nan 0.000 0.482 255 Y N 0.169 120.508 120.300 0.064 0.000 2.465 255 Y HA 0.263 4.813 4.550 0.000 0.000 0.331 255 Y C 1.775 177.673 175.900 -0.003 0.000 1.102 255 Y CA 0.355 58.474 58.100 0.031 0.000 1.358 255 Y CB 1.619 40.105 38.460 0.043 0.000 1.213 255 Y HN 0.261 nan 8.280 nan 0.000 0.525 256 V N 2.790 122.772 119.914 0.113 0.000 2.392 256 V HA -0.298 3.822 4.120 0.000 0.000 0.249 256 V C 1.308 177.416 176.094 0.023 0.000 1.059 256 V CA 2.420 64.744 62.300 0.039 0.000 1.051 256 V CB -0.134 31.694 31.823 0.009 0.000 0.658 256 V HN 0.853 nan 8.190 nan 0.000 0.455 257 D N -0.564 119.861 120.400 0.040 0.000 2.117 257 D HA -0.167 4.473 4.640 0.000 0.000 0.197 257 D C 2.189 178.488 176.300 -0.002 0.000 0.987 257 D CA 1.521 55.521 54.000 0.000 0.000 0.829 257 D CB -0.157 40.635 40.800 -0.013 0.000 0.961 257 D HN 0.605 nan 8.370 nan 0.000 0.460 258 E N 0.240 120.465 120.200 0.041 0.000 2.072 258 E HA -0.111 4.239 4.350 0.000 0.000 0.191 258 E C 2.071 178.661 176.600 -0.015 0.000 0.985 258 E CA 0.530 56.947 56.400 0.028 0.000 0.801 258 E CB 0.271 30.028 29.700 0.095 0.000 0.750 258 E HN 0.032 nan 8.360 nan 0.000 0.452 259 V N 1.203 121.111 119.914 -0.010 0.000 2.307 259 V HA -0.274 3.846 4.120 0.000 0.000 0.245 259 V C 2.466 178.497 176.094 -0.106 0.000 1.045 259 V CA 1.411 63.677 62.300 -0.057 0.000 1.024 259 V CB -0.360 31.444 31.823 -0.032 0.000 0.651 259 V HN 0.368 nan 8.190 nan 0.000 0.449 260 M N -0.387 119.165 119.600 -0.079 0.000 2.175 260 M HA -0.102 4.378 4.480 0.000 0.000 0.264 260 M C 2.261 178.486 176.300 -0.125 0.000 1.063 260 M CA 1.703 56.943 55.300 -0.099 0.000 1.119 260 M CB -1.675 30.873 32.600 -0.087 0.000 1.377 260 M HN 0.387 nan 8.290 nan 0.000 0.415 261 T N 0.725 115.216 114.554 -0.105 0.000 2.708 261 T HA -0.144 4.206 4.350 0.000 0.000 0.266 261 T C 2.271 176.876 174.700 -0.159 0.000 1.037 261 T CA 2.386 64.425 62.100 -0.102 0.000 1.146 261 T CB -0.471 68.357 68.868 -0.066 0.000 0.865 261 T HN 0.580 nan 8.240 nan 0.000 0.435 262 R N 0.699 121.071 120.500 -0.214 0.000 2.115 262 R HA 0.164 4.504 4.340 0.000 0.000 0.230 262 R C 2.256 178.132 176.300 -0.706 0.000 1.111 262 R CA 1.499 57.370 56.100 -0.383 0.000 0.976 262 R CB -1.463 28.634 30.300 -0.339 0.000 0.870 262 R HN 0.417 nan 8.270 nan 0.000 0.445 263 L N -0.028 120.890 121.223 -0.509 0.000 2.027 263 L HA -0.055 4.285 4.340 0.000 0.000 0.206 263 L C 2.363 179.028 176.870 -0.342 0.000 1.074 263 L CA 1.942 56.490 54.840 -0.485 0.000 0.745 263 L CB -0.289 41.607 42.059 -0.273 0.000 0.898 263 L HN 0.298 nan 8.230 nan 0.000 0.433 264 M N -0.733 118.737 119.600 -0.216 0.000 2.159 264 M HA -0.180 4.300 4.480 0.000 0.000 0.263 264 M C 2.395 178.648 176.300 -0.078 0.000 1.063 264 M CA 1.682 56.910 55.300 -0.119 0.000 1.110 264 M CB -1.494 31.056 32.600 -0.083 0.000 1.374 264 M HN 0.435 nan 8.290 nan 0.000 0.411 265 E N -0.402 119.731 120.200 -0.111 0.000 2.072 265 E HA -0.171 4.179 4.350 0.000 0.000 0.191 265 E C 1.862 178.499 176.600 0.062 0.000 0.985 265 E CA 1.416 57.803 56.400 -0.022 0.000 0.801 265 E CB -0.474 29.211 29.700 -0.026 0.000 0.750 265 E HN 0.741 nan 8.360 nan 0.000 0.452 266 H N -0.630 118.315 119.070 -0.209 0.000 2.389 266 H HA 0.099 4.655 4.556 0.000 0.000 0.299 266 H C 2.268 177.666 175.328 0.117 0.000 1.081 266 H CA 1.263 57.163 56.048 -0.245 0.000 1.345 266 H CB 0.038 29.372 29.762 -0.712 0.000 1.393 266 H HN 0.240 nan 8.280 nan 0.000 0.520 267 L N -0.178 121.121 121.223 0.126 0.000 2.478 267 L HA 0.067 4.407 4.340 0.000 0.000 0.223 267 L C 1.488 178.522 176.870 0.273 0.000 1.140 267 L CA 0.487 55.469 54.840 0.237 0.000 0.842 267 L CB 0.072 42.122 42.059 -0.015 0.000 0.953 267 L HN 0.463 nan 8.230 nan 0.000 0.452 268 G N 0.801 109.714 108.800 0.188 0.000 2.176 268 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 268 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 268 G C -0.058 174.899 174.900 0.095 0.000 1.024 268 G CA -0.055 45.130 45.100 0.143 0.000 0.755 268 G HN 0.242 nan 8.290 nan 0.000 0.507 269 L N -0.130 121.132 121.223 0.065 0.000 2.334 269 L HA 0.644 4.984 4.340 0.000 0.000 0.276 269 L C 0.130 177.012 176.870 0.019 0.000 1.014 269 L CA -1.159 53.705 54.840 0.039 0.000 0.815 269 L CB 1.453 43.528 42.059 0.027 0.000 1.268 269 L HN -0.024 nan 8.230 nan 0.000 0.428 270 E N 2.431 122.643 120.200 0.019 0.000 2.231 270 E HA 0.417 4.767 4.350 0.000 0.000 0.277 270 E C -0.573 176.032 176.600 0.007 0.000 0.999 270 E CA -0.617 55.791 56.400 0.013 0.000 0.827 270 E CB 2.435 32.146 29.700 0.018 0.000 1.101 270 E HN 0.393 nan 8.360 nan 0.000 0.393 271 I N 5.048 125.620 120.570 0.003 0.000 2.436 271 I HA 0.077 4.247 4.170 0.000 0.000 0.289 271 I C -1.642 174.488 176.117 0.022 0.000 1.083 271 I CA -1.462 59.841 61.300 0.005 0.000 1.372 271 I CB 0.346 38.342 38.000 -0.006 0.000 1.408 271 I HN 0.118 nan 8.210 nan 0.000 0.516 272 P HA 0.192 nan 4.420 nan 0.000 0.272 272 P C -0.594 176.750 177.300 0.073 0.000 1.230 272 P CA -0.481 62.647 63.100 0.047 0.000 0.788 272 P CB 0.838 32.567 31.700 0.048 0.000 0.949 273 A N 1.781 124.645 122.820 0.072 0.000 2.407 273 A HA 0.242 4.562 4.320 0.000 0.000 0.248 273 A C -0.854 176.827 177.584 0.162 0.000 1.082 273 A CA -0.393 51.703 52.037 0.098 0.000 0.785 273 A CB -0.151 18.882 19.000 0.055 0.000 1.020 273 A HN 0.691 nan 8.150 nan 0.000 0.489 274 W N 1.175 122.466 121.300 -0.016 0.000 2.294 274 W HA 0.506 5.166 4.660 0.000 0.000 0.314 274 W C 0.094 176.599 176.519 -0.024 0.000 1.044 274 W CA 0.103 57.435 57.345 -0.022 0.000 1.284 274 W CB 0.843 30.285 29.460 -0.029 0.000 1.231 274 W HN 0.760 nan 8.180 nan 0.000 0.419 275 D N 4.886 125.032 120.400 -0.424 0.000 3.071 275 D HA 0.485 5.125 4.640 0.000 0.000 0.259 275 D C 0.749 176.607 176.300 -0.736 0.000 1.331 275 D CA 0.405 54.142 54.000 -0.438 0.000 0.861 275 D CB -0.224 40.433 40.800 -0.238 0.000 1.059 275 D HN 1.053 nan 8.370 nan 0.000 0.486 276 G N 0.630 108.534 108.800 -1.494 0.000 2.712 276 G HA2 0.004 3.964 3.960 0.000 0.000 0.683 276 G HA3 0.004 3.964 3.960 0.000 0.000 0.683 276 G C -2.929 171.249 174.900 -1.204 0.000 1.320 276 G CA -0.685 43.518 45.100 -1.495 0.000 0.847 276 G HN 0.381 nan 8.290 nan 0.000 0.553 277 P HA 0.404 nan 4.420 nan 0.000 0.267 277 P C -0.287 176.962 177.300 -0.085 0.000 1.209 277 P CA 0.197 63.288 63.100 -0.015 0.000 0.763 277 P CB 0.589 32.309 31.700 0.033 0.000 0.816 278 R N 2.400 122.897 120.500 -0.006 0.000 2.604 278 R HA 0.478 4.818 4.340 0.000 0.000 0.281 278 R C -1.337 174.976 176.300 0.021 0.000 1.020 278 R CA -0.964 55.123 56.100 -0.021 0.000 0.899 278 R CB 1.734 32.003 30.300 -0.051 0.000 1.205 278 R HN 0.156 nan 8.270 nan 0.000 0.450 279 V N 3.864 123.781 119.914 0.005 0.000 2.370 279 V HA 0.410 4.530 4.120 0.000 0.000 0.283 279 V C -0.339 175.757 176.094 0.004 0.000 1.023 279 V CA -0.861 61.447 62.300 0.013 0.000 0.857 279 V CB 1.568 33.397 31.823 0.009 0.000 0.985 279 V HN 0.488 nan 8.190 nan 0.000 0.443 280 L N 4.263 125.491 121.223 0.007 0.000 2.316 280 L HA 0.559 4.899 4.340 0.000 0.000 0.280 280 L C 1.082 177.943 176.870 -0.016 0.000 1.006 280 L CA 0.396 55.227 54.840 -0.015 0.000 0.836 280 L CB 1.392 43.430 42.059 -0.034 0.000 1.221 280 L HN 0.561 nan 8.230 nan 0.000 0.418 281 E N 3.671 123.859 120.200 -0.019 0.000 2.046 281 E HA 0.047 4.398 4.350 0.000 0.000 0.190 281 E C 0.067 176.653 176.600 -0.023 0.000 0.982 281 E CA 1.024 57.414 56.400 -0.016 0.000 0.800 281 E CB 0.201 29.890 29.700 -0.019 0.000 0.756 281 E HN 0.560 nan 8.360 nan 0.000 0.449 282 R N -0.286 120.194 120.500 -0.034 0.000 2.670 282 R HA 0.575 4.915 4.340 0.000 0.000 0.289 282 R C -0.620 175.641 176.300 -0.066 0.000 0.965 282 R CA -0.558 55.518 56.100 -0.040 0.000 0.899 282 R CB 2.076 32.360 30.300 -0.025 0.000 1.173 282 R HN -0.027 nan 8.270 nan 0.000 0.456 283 A N 3.458 126.230 122.820 -0.080 0.000 2.462 283 A HA 0.302 4.622 4.320 0.000 0.000 0.243 283 A C -0.002 177.540 177.584 -0.071 0.000 1.076 283 A CA -0.198 51.774 52.037 -0.108 0.000 0.773 283 A CB 0.226 19.156 19.000 -0.117 0.000 1.010 283 A HN 0.581 nan 8.150 nan 0.000 0.493 284 L N 2.351 123.530 121.223 -0.075 0.000 2.416 284 L HA 0.401 4.741 4.340 0.000 0.000 0.262 284 L C -1.793 175.053 176.870 -0.041 0.000 1.093 284 L CA -1.901 52.909 54.840 -0.050 0.000 0.801 284 L CB 0.441 42.471 42.059 -0.048 0.000 1.191 284 L HN 0.490 nan 8.230 nan 0.000 0.459 285 P HA 0.107 nan 4.420 nan 0.000 0.269 285 P C -2.484 174.806 177.300 -0.017 0.000 1.215 285 P CA -0.822 62.268 63.100 -0.017 0.000 0.780 285 P CB -0.412 31.282 31.700 -0.010 0.000 0.898 286 P HA 0.034 nan 4.420 nan 0.000 0.265 286 P C -0.246 177.053 177.300 -0.001 0.000 1.193 286 P CA 0.365 63.462 63.100 -0.005 0.000 0.765 286 P CB 0.527 32.233 31.700 0.009 0.000 0.823 287 L N 4.945 126.167 121.223 -0.002 0.000 2.466 287 L HA 0.263 4.603 4.340 0.000 0.000 0.257 287 L C -1.711 175.168 176.870 0.014 0.000 1.189 287 L CA -1.975 52.867 54.840 0.003 0.000 0.813 287 L CB -0.325 41.734 42.059 -0.001 0.000 1.118 287 L HN 0.251 nan 8.230 nan 0.000 0.471 288 P HA 0.115 nan 4.420 nan 0.000 0.268 288 P C -1.410 175.911 177.300 0.035 0.000 1.205 288 P CA -0.102 63.013 63.100 0.025 0.000 0.771 288 P CB 0.444 32.157 31.700 0.021 0.000 0.858 289 R N 2.120 122.649 120.500 0.047 0.000 2.807 289 R HA 0.774 5.114 4.340 0.000 0.000 0.276 289 R C -2.716 173.629 176.300 0.074 0.000 0.979 289 R CA -2.192 53.948 56.100 0.067 0.000 0.928 289 R CB -0.324 30.026 30.300 0.084 0.000 1.191 289 R HN 0.161 nan 8.270 nan 0.000 0.471 290 P HA 0.168 nan 4.420 nan 0.000 0.269 290 P C -2.313 175.031 177.300 0.074 0.000 1.209 290 P CA -0.868 62.283 63.100 0.084 0.000 0.776 290 P CB -0.008 31.759 31.700 0.112 0.000 0.876 291 P HA 0.030 nan 4.420 nan 0.000 0.269 291 P C -0.510 176.746 177.300 -0.074 0.000 1.209 291 P CA 0.023 63.119 63.100 -0.008 0.000 0.776 291 P CB 0.238 31.925 31.700 -0.020 0.000 0.876 292 T N 4.064 118.545 114.554 -0.121 0.000 2.870 292 T HA 0.264 4.614 4.350 0.000 0.000 0.300 292 T C -1.783 172.668 174.700 -0.415 0.000 0.989 292 T CA -0.444 61.458 62.100 -0.330 0.000 1.139 292 T CB -0.605 68.164 68.868 -0.165 0.000 0.920 292 T HN 0.393 nan 8.240 nan 0.000 0.537 293 P HA 0.429 nan 4.420 nan 0.000 0.272 293 P C 0.172 177.289 177.300 -0.304 0.000 1.230 293 P CA -0.563 62.249 63.100 -0.479 0.000 0.788 293 P CB 0.327 31.645 31.700 -0.636 0.000 0.949 294 K N 0.000 120.289 120.400 -0.185 0.000 2.780 294 K HA 0.000 4.320 4.320 0.000 0.000 0.191 294 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 294 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543