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 3ibt_1_A DATA FIRST_RESID 2 DATA SEQUENCE QSLNVNGTLX TYSESGDPHA PTLFLLSGWC QDHRLFKNLA PLLARDFHVI DATA SEQUENCE CPDWRGHDAK QTDSGDFDSQ TLAQDLLAFI DAKGIRDFQX VSTSHGCWVN DATA SEQUENCE IDVCEQLGAA RLPKTIIIDW LLQPHPGFWQ QLAEGQHPTE YVAGRQSFFD DATA SEQUENCE EWAETTDNAD VLNHLRNEXP WFHGEXWQRA CREIEANYRT WGSPLDRXDS DATA SEQUENCE LPQKPEICHI YSQPLSQDYR QLQLEFAAGH SWFHPRHIPG RTHFPSLENP DATA SEQUENCE VAVAQAIREF LQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.752 176.000 -0.413 0.000 1.003 2 Q CA 0.000 55.559 55.803 -0.407 0.000 1.022 2 Q CB 0.000 28.308 28.738 -0.716 0.000 1.108 3 S N 0.903 116.512 115.700 -0.150 0.000 2.440 3 S HA 0.339 4.808 4.470 -0.001 0.000 0.142 3 S C -0.704 173.995 174.600 0.166 0.000 1.578 3 S CA -0.593 57.654 58.200 0.078 0.000 1.260 3 S CB 0.363 63.595 63.200 0.053 0.000 1.407 3 S HN 0.595 nan 8.310 nan 0.000 0.392 4 L N 3.068 124.462 121.223 0.285 0.000 2.456 4 L HA 0.403 4.743 4.340 -0.001 0.000 0.272 4 L C 0.152 177.121 176.870 0.164 0.000 1.189 4 L CA 0.295 55.209 54.840 0.124 0.000 0.846 4 L CB 0.514 42.524 42.059 -0.082 0.000 1.111 4 L HN 0.769 nan 8.230 nan 0.000 0.475 5 N N 4.442 123.198 118.700 0.094 0.000 2.430 5 N HA 0.599 5.338 4.740 -0.001 0.000 0.298 5 N C -1.241 174.323 175.510 0.090 0.000 1.130 5 N CA -0.401 52.724 53.050 0.124 0.000 0.894 5 N CB 2.065 40.605 38.487 0.089 0.000 1.209 5 N HN 0.533 nan 8.380 nan 0.000 0.503 6 V N -1.490 118.498 119.914 0.124 0.000 3.078 6 V HA 0.528 4.647 4.120 -0.001 0.000 0.311 6 V C 0.821 176.956 176.094 0.069 0.000 1.138 6 V CA -0.957 61.404 62.300 0.102 0.000 1.007 6 V CB 1.172 33.113 31.823 0.196 0.000 1.045 6 V HN 1.021 nan 8.190 nan 0.000 0.432 7 N N 1.522 120.250 118.700 0.047 0.000 1.127 7 N HA -0.293 4.446 4.740 -0.001 0.000 0.124 7 N C 1.380 176.909 175.510 0.032 0.000 0.690 7 N CA 2.841 55.911 53.050 0.034 0.000 0.874 7 N CB -1.336 37.166 38.487 0.026 0.000 1.192 7 N HN 1.434 nan 8.380 nan 0.000 0.573 8 G N -0.966 107.848 108.800 0.024 0.000 2.422 8 G HA2 0.038 3.997 3.960 -0.001 0.000 0.218 8 G HA3 0.038 3.997 3.960 -0.001 0.000 0.218 8 G C 0.972 175.894 174.900 0.036 0.000 1.140 8 G CA 2.352 47.470 45.100 0.030 0.000 0.775 8 G HN 0.982 nan 8.290 nan 0.000 0.545 9 T N -3.121 111.454 114.554 0.035 0.000 2.584 9 T HA 0.615 4.964 4.350 -0.001 0.000 0.273 9 T C -0.532 174.211 174.700 0.072 0.000 0.978 9 T CA -0.652 61.478 62.100 0.050 0.000 1.159 9 T CB 1.519 70.414 68.868 0.045 0.000 1.556 9 T HN 0.155 nan 8.240 nan 0.000 0.472 13 Y N -0.227 120.065 120.300 -0.013 0.000 2.534 13 Y HA 0.833 5.383 4.550 -0.001 0.000 0.345 13 Y C -0.409 175.467 175.900 -0.040 0.000 1.031 13 Y CA -0.996 57.084 58.100 -0.034 0.000 1.022 13 Y CB 1.535 40.059 38.460 0.108 0.000 1.292 13 Y HN 0.997 nan 8.280 nan 0.000 0.459 14 S N 2.128 117.840 115.700 0.020 0.000 2.617 14 S HA 0.638 5.108 4.470 -0.001 0.000 0.283 14 S C -0.863 173.802 174.600 0.108 0.000 1.189 14 S CA -0.659 57.541 58.200 -0.001 0.000 1.036 14 S CB 1.878 65.152 63.200 0.123 0.000 1.014 14 S HN 0.857 nan 8.310 nan 0.000 0.522 15 E N 0.431 120.665 120.200 0.056 0.000 2.256 15 E HA 0.570 4.920 4.350 -0.001 0.000 0.268 15 E C -1.674 174.982 176.600 0.092 0.000 0.877 15 E CA -0.559 55.914 56.400 0.123 0.000 0.757 15 E CB 1.982 31.793 29.700 0.185 0.000 1.183 15 E HN 0.650 nan 8.360 nan 0.000 0.418 16 S N 1.633 117.399 115.700 0.110 0.000 2.750 16 S HA 0.737 5.206 4.470 -0.001 0.000 0.276 16 S C -0.589 174.079 174.600 0.113 0.000 1.165 16 S CA -0.000 58.251 58.200 0.084 0.000 1.047 16 S CB 1.468 64.701 63.200 0.055 0.000 1.056 16 S HN 0.922 nan 8.310 nan 0.000 0.481 17 G N 2.377 111.228 108.800 0.085 0.000 2.343 17 G HA2 0.113 4.072 3.960 -0.001 0.000 0.465 17 G HA3 0.113 4.072 3.960 -0.001 0.000 0.465 17 G C -1.931 172.968 174.900 -0.002 0.000 1.282 17 G CA -0.948 44.193 45.100 0.068 0.000 0.996 17 G HN 0.546 nan 8.290 nan 0.000 0.521 18 D N 1.124 121.504 120.400 -0.034 0.000 2.325 18 D HA 0.438 5.077 4.640 -0.001 0.000 0.251 18 D C -0.348 175.808 176.300 -0.241 0.000 1.196 18 D CA -1.821 52.119 54.000 -0.101 0.000 0.866 18 D CB 1.673 42.435 40.800 -0.063 0.000 1.101 18 D HN 0.068 nan 8.370 nan 0.000 0.476 19 P HA -0.174 nan 4.420 nan 0.000 0.217 19 P C 0.560 177.692 177.300 -0.281 0.000 1.150 19 P CA 0.921 63.481 63.100 -0.899 0.000 0.832 19 P CB 0.102 31.520 31.700 -0.470 0.000 0.787 20 H N 0.497 119.452 119.070 -0.192 0.000 2.638 20 H HA 0.617 5.173 4.556 -0.001 0.000 0.232 20 H C -0.379 174.920 175.328 -0.048 0.000 1.756 20 H CA -0.883 55.119 56.048 -0.076 0.000 1.234 20 H CB -1.178 28.546 29.762 -0.064 0.000 1.616 20 H HN 0.053 nan 8.280 nan 0.000 0.510 21 A N 1.478 124.307 122.820 0.015 0.000 2.569 21 A HA 0.590 4.909 4.320 -0.001 0.000 0.290 21 A C -2.760 174.874 177.584 0.083 0.000 1.136 21 A CA -1.960 50.060 52.037 -0.029 0.000 0.710 21 A CB 0.893 19.866 19.000 -0.044 0.000 1.303 21 A HN 0.279 nan 8.150 nan 0.000 0.413 22 P HA 0.185 nan 4.420 nan 0.000 0.262 22 P C -0.364 177.100 177.300 0.274 0.000 1.199 22 P CA 0.689 63.875 63.100 0.144 0.000 0.763 22 P CB 0.202 31.956 31.700 0.089 0.000 0.790 23 T N 4.780 119.469 114.554 0.225 0.000 2.856 23 T HA 0.435 4.784 4.350 -0.001 0.000 0.292 23 T C 0.007 174.756 174.700 0.082 0.000 0.980 23 T CA -0.149 62.011 62.100 0.099 0.000 1.091 23 T CB 0.216 69.096 68.868 0.020 0.000 0.936 23 T HN 0.273 nan 8.240 nan 0.000 0.503 24 L N 3.603 124.750 121.223 -0.126 0.000 2.439 24 L HA 0.530 4.870 4.340 -0.001 0.000 0.270 24 L C -1.497 175.191 176.870 -0.304 0.000 0.972 24 L CA -0.867 53.882 54.840 -0.153 0.000 0.836 24 L CB 1.162 43.013 42.059 -0.347 0.000 1.255 24 L HN 0.586 nan 8.230 nan 0.000 0.404 25 F N 4.811 124.678 119.950 -0.138 0.000 2.408 25 F HA 0.402 4.928 4.527 -0.001 0.000 0.344 25 F C 0.073 175.662 175.800 -0.352 0.000 1.112 25 F CA -0.349 57.513 58.000 -0.230 0.000 1.096 25 F CB 1.397 40.298 39.000 -0.164 0.000 1.129 25 F HN 0.200 nan 8.300 nan 0.000 0.486 26 L N 6.137 127.141 121.223 -0.366 0.000 2.283 26 L HA 0.406 4.746 4.340 -0.001 0.000 0.281 26 L C -0.935 175.521 176.870 -0.692 0.000 1.033 26 L CA -0.419 53.895 54.840 -0.877 0.000 0.848 26 L CB 0.661 41.744 42.059 -1.626 0.000 1.226 26 L HN 0.482 nan 8.230 nan 0.000 0.429 27 L N 2.935 124.022 121.223 -0.227 0.000 2.287 27 L HA 0.401 4.740 4.340 -0.001 0.000 0.287 27 L C 0.749 177.790 176.870 0.286 0.000 1.022 27 L CA -0.268 54.544 54.840 -0.047 0.000 0.814 27 L CB 1.781 43.814 42.059 -0.043 0.000 1.217 27 L HN 0.606 nan 8.230 nan 0.000 0.420 28 S N 2.261 118.077 115.700 0.192 0.000 2.640 28 S HA 0.593 5.062 4.470 -0.001 0.000 0.262 28 S C 0.464 175.216 174.600 0.254 0.000 1.232 28 S CA -0.085 58.209 58.200 0.157 0.000 0.988 28 S CB 1.276 64.483 63.200 0.012 0.000 1.034 28 S HN 0.633 nan 8.310 nan 0.000 0.569 29 G N -1.181 107.711 108.800 0.153 0.000 2.543 29 G HA2 0.431 4.390 3.960 -0.001 0.000 0.290 29 G HA3 0.431 4.390 3.960 -0.001 0.000 0.290 29 G C -0.992 173.996 174.900 0.146 0.000 1.310 29 G CA -1.212 44.004 45.100 0.193 0.000 1.025 29 G HN 0.725 nan 8.290 nan 0.000 0.502 30 W N -1.874 119.501 121.300 0.124 0.000 2.158 30 W HA 0.377 5.037 4.660 -0.001 0.000 0.339 30 W C 0.994 177.578 176.519 0.107 0.000 1.294 30 W CA 0.386 57.756 57.345 0.042 0.000 1.231 30 W CB 0.098 29.586 29.460 0.047 0.000 1.143 30 W HN 0.599 nan 8.180 nan 0.000 0.571 31 C N 2.006 121.504 119.300 0.330 0.000 4.432 31 C HA -0.245 4.214 4.460 -0.001 0.000 0.294 31 C C 0.385 175.450 174.990 0.125 0.000 1.398 31 C CA 0.286 59.354 59.018 0.083 0.000 1.988 31 C CB -2.953 25.130 27.740 0.572 0.000 1.251 31 C HN 0.763 nan 8.230 nan 0.000 0.791 32 Q N -0.845 118.982 119.800 0.045 0.000 2.587 32 Q HA 0.697 5.036 4.340 -0.001 0.000 0.293 32 Q C -0.542 175.644 176.000 0.309 0.000 1.083 32 Q CA -0.656 55.330 55.803 0.305 0.000 0.792 32 Q CB 1.821 30.703 28.738 0.240 0.000 1.484 32 Q HN 0.374 nan 8.270 nan 0.000 0.446 33 D N -1.491 119.115 120.400 0.343 0.000 2.585 33 D HA 0.139 4.778 4.640 -0.001 0.000 0.254 33 D C 0.360 176.794 176.300 0.224 0.000 1.067 33 D CA -0.283 53.929 54.000 0.353 0.000 1.090 33 D CB 0.860 41.923 40.800 0.438 0.000 1.408 33 D HN 0.715 nan 8.370 nan 0.000 0.554 34 H N 0.675 119.824 119.070 0.132 0.000 2.489 34 H HA 0.018 4.574 4.556 -0.001 0.000 0.293 34 H C 1.050 176.462 175.328 0.140 0.000 1.066 34 H CA 1.121 57.286 56.048 0.194 0.000 1.305 34 H CB -0.107 29.736 29.762 0.135 0.000 1.386 34 H HN 0.256 nan 8.280 nan 0.000 0.551 35 R N 0.078 120.330 120.500 -0.413 0.000 2.241 35 R HA -0.030 4.309 4.340 -0.001 0.000 0.224 35 R C 2.210 178.370 176.300 -0.232 0.000 1.101 35 R CA 0.739 56.628 56.100 -0.351 0.000 0.995 35 R CB -0.199 29.945 30.300 -0.260 0.000 0.870 35 R HN 0.199 nan 8.270 nan 0.000 0.463 36 L N -0.016 121.030 121.223 -0.296 0.000 2.191 36 L HA -0.092 4.247 4.340 -0.001 0.000 0.212 36 L C 0.959 177.472 176.870 -0.596 0.000 1.103 36 L CA 1.688 56.172 54.840 -0.593 0.000 0.769 36 L CB -0.098 41.468 42.059 -0.820 0.000 0.908 36 L HN 0.045 nan 8.230 nan 0.000 0.438 37 F N -0.652 119.220 119.950 -0.130 0.000 2.645 37 F HA 0.126 4.652 4.527 -0.001 0.000 0.300 37 F C 1.911 177.649 175.800 -0.103 0.000 1.115 37 F CA -0.092 57.845 58.000 -0.105 0.000 1.355 37 F CB -0.308 38.647 39.000 -0.075 0.000 1.026 37 F HN 0.107 nan 8.300 nan 0.000 0.536 38 K N -0.291 120.092 120.400 -0.029 0.000 2.147 38 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 38 K C 1.211 177.801 176.600 -0.015 0.000 1.049 38 K CA 1.647 57.908 56.287 -0.043 0.000 0.936 38 K CB -0.181 32.258 32.500 -0.102 0.000 0.722 38 K HN 0.118 nan 8.250 nan 0.000 0.446 39 N N 0.833 119.521 118.700 -0.020 0.000 2.336 39 N HA -0.058 4.681 4.740 -0.001 0.000 0.177 39 N C 1.716 177.234 175.510 0.015 0.000 1.018 39 N CA 0.765 53.808 53.050 -0.012 0.000 0.878 39 N CB -0.148 38.322 38.487 -0.028 0.000 0.997 39 N HN 0.193 nan 8.380 nan 0.000 0.433 40 L N 0.936 122.186 121.223 0.045 0.000 2.131 40 L HA 0.228 4.568 4.340 -0.001 0.000 0.206 40 L C 1.988 178.886 176.870 0.047 0.000 1.087 40 L CA 1.148 56.023 54.840 0.059 0.000 0.767 40 L CB -0.783 41.341 42.059 0.109 0.000 0.917 40 L HN 0.052 nan 8.230 nan 0.000 0.441 41 A N 0.501 123.357 122.820 0.060 0.000 1.858 41 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 41 A C 0.142 177.742 177.584 0.028 0.000 1.190 41 A CA 1.789 53.841 52.037 0.025 0.000 0.617 41 A CB -2.064 16.956 19.000 0.034 0.000 0.827 41 A HN 0.457 nan 8.150 nan 0.000 0.443 42 P HA -0.114 nan 4.420 nan 0.000 0.219 42 P C 1.317 178.635 177.300 0.031 0.000 1.146 42 P CA 0.764 63.880 63.100 0.027 0.000 0.808 42 P CB -0.115 31.595 31.700 0.017 0.000 0.779 43 L N -1.511 119.732 121.223 0.033 0.000 2.027 43 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 43 L C 2.162 179.074 176.870 0.069 0.000 1.074 43 L CA 1.326 56.190 54.840 0.040 0.000 0.745 43 L CB -1.077 41.002 42.059 0.033 0.000 0.898 43 L HN -0.052 nan 8.230 nan 0.000 0.433 44 L N 0.023 121.294 121.223 0.080 0.000 2.622 44 L HA -0.021 4.319 4.340 -0.001 0.000 0.233 44 L C 2.420 179.407 176.870 0.195 0.000 1.156 44 L CA 0.159 55.098 54.840 0.165 0.000 0.866 44 L CB -0.587 41.510 42.059 0.063 0.000 0.980 44 L HN 0.191 nan 8.230 nan 0.000 0.448 45 A N -0.110 122.774 122.820 0.106 0.000 2.235 45 A HA -0.098 4.221 4.320 -0.001 0.000 0.208 45 A C 2.419 180.042 177.584 0.065 0.000 1.172 45 A CA 0.594 52.685 52.037 0.089 0.000 0.786 45 A CB -0.415 18.619 19.000 0.057 0.000 0.804 45 A HN 0.353 nan 8.150 nan 0.000 0.479 46 R N -0.534 120.001 120.500 0.059 0.000 2.080 46 R HA -0.066 4.273 4.340 -0.001 0.000 0.222 46 R C 0.640 176.918 176.300 -0.037 0.000 1.107 46 R CA 1.600 57.707 56.100 0.011 0.000 0.980 46 R CB 0.078 30.385 30.300 0.012 0.000 0.879 46 R HN 0.419 nan 8.270 nan 0.000 0.439 47 D N -1.483 118.886 120.400 -0.053 0.000 2.463 47 D HA 0.089 4.728 4.640 -0.001 0.000 0.237 47 D C -0.129 175.884 176.300 -0.477 0.000 1.013 47 D CA 0.569 54.374 54.000 -0.325 0.000 0.910 47 D CB 0.415 40.897 40.800 -0.531 0.000 1.080 47 D HN -0.014 nan 8.370 nan 0.000 0.498 48 F N -0.051 119.899 119.950 -0.001 0.000 2.575 48 F HA 0.284 4.810 4.527 -0.001 0.000 0.330 48 F C 0.580 176.413 175.800 0.055 0.000 1.056 48 F CA -1.123 56.886 58.000 0.014 0.000 0.964 48 F CB 1.421 40.414 39.000 -0.010 0.000 1.258 48 F HN -0.214 nan 8.300 nan 0.000 0.484 49 H N 1.434 120.597 119.070 0.155 0.000 2.782 49 H HA 0.549 5.104 4.556 -0.001 0.000 0.285 49 H C -1.535 173.780 175.328 -0.021 0.000 1.093 49 H CA -0.462 55.612 56.048 0.043 0.000 1.410 49 H CB 0.766 30.538 29.762 0.016 0.000 1.439 49 H HN 0.350 nan 8.280 nan 0.000 0.469 50 V N 8.356 128.288 119.914 0.031 0.000 2.378 50 V HA 0.194 4.314 4.120 -0.001 0.000 0.288 50 V C 0.133 176.095 176.094 -0.220 0.000 1.016 50 V CA -0.678 61.529 62.300 -0.156 0.000 0.840 50 V CB 1.236 33.012 31.823 -0.078 0.000 0.994 50 V HN 0.684 nan 8.190 nan 0.000 0.431 51 I N 4.010 124.324 120.570 -0.425 0.000 2.328 51 I HA 0.337 4.506 4.170 -0.001 0.000 0.287 51 I C -0.378 175.617 176.117 -0.204 0.000 1.012 51 I CA -0.130 60.976 61.300 -0.323 0.000 1.195 51 I CB 1.375 38.966 38.000 -0.681 0.000 1.350 51 I HN 0.500 nan 8.210 nan 0.000 0.464 52 C N 8.317 127.585 119.300 -0.053 0.000 2.176 52 C HA 0.366 4.825 4.460 -0.001 0.000 0.329 52 C C -1.901 173.101 174.990 0.021 0.000 1.113 52 C CA -1.388 57.602 59.018 -0.048 0.000 1.562 52 C CB -0.196 27.599 27.740 0.092 0.000 2.040 52 C HN 0.505 nan 8.230 nan 0.000 0.460 53 P HA 0.315 nan 4.420 nan 0.000 0.276 53 P C -1.032 176.068 177.300 -0.335 0.000 1.252 53 P CA -0.023 62.917 63.100 -0.266 0.000 0.802 53 P CB 0.821 32.141 31.700 -0.633 0.000 1.035 54 D N 0.629 120.879 120.400 -0.249 0.000 2.453 54 D HA 0.160 4.799 4.640 -0.001 0.000 0.238 54 D C -0.054 176.214 176.300 -0.052 0.000 1.088 54 D CA -0.227 53.705 54.000 -0.113 0.000 0.854 54 D CB 0.134 40.988 40.800 0.090 0.000 1.076 54 D HN 0.349 nan 8.370 nan 0.000 0.533 55 W N 1.436 122.698 121.300 -0.064 0.000 2.470 55 W HA -0.085 4.574 4.660 -0.001 0.000 0.341 55 W C 1.550 178.110 176.519 0.068 0.000 1.199 55 W CA -0.402 56.877 57.345 -0.110 0.000 1.339 55 W CB 0.437 29.713 29.460 -0.307 0.000 1.178 55 W HN 0.074 nan 8.180 nan 0.000 0.578 56 R N 1.698 122.321 120.500 0.205 0.000 2.543 56 R HA -0.126 4.213 4.340 -0.001 0.000 0.280 56 R C 1.233 177.653 176.300 0.199 0.000 0.885 56 R CA 1.533 57.634 56.100 0.002 0.000 1.130 56 R CB -0.509 29.428 30.300 -0.605 0.000 0.871 56 R HN 0.939 nan 8.270 nan 0.000 0.424 57 G N 2.461 111.359 108.800 0.164 0.000 2.212 57 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.266 57 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.266 57 G C 0.358 175.280 174.900 0.036 0.000 0.978 57 G CA 0.702 45.869 45.100 0.113 0.000 0.632 57 G HN 0.828 nan 8.290 nan 0.000 0.537 58 H N 1.410 120.672 119.070 0.321 0.000 2.586 58 H HA 0.227 4.782 4.556 -0.001 0.000 0.273 58 H C 1.294 176.925 175.328 0.505 0.000 0.997 58 H CA 0.161 56.513 56.048 0.506 0.000 1.177 58 H CB 0.343 30.299 29.762 0.323 0.000 1.471 58 H HN 0.668 nan 8.280 nan 0.000 0.538 59 D N 0.381 121.014 120.400 0.389 0.000 2.354 59 D HA -0.032 4.607 4.640 -0.001 0.000 0.238 59 D C 1.446 177.941 176.300 0.324 0.000 1.250 59 D CA 0.408 54.580 54.000 0.286 0.000 0.911 59 D CB 0.862 41.773 40.800 0.185 0.000 1.163 59 D HN 0.170 nan 8.370 nan 0.000 0.456 60 A N 0.515 123.481 122.820 0.244 0.000 2.139 60 A HA -0.195 4.125 4.320 -0.001 0.000 0.221 60 A C 1.712 179.459 177.584 0.272 0.000 1.159 60 A CA 1.160 53.349 52.037 0.253 0.000 0.662 60 A CB -0.385 18.690 19.000 0.124 0.000 0.796 60 A HN 0.421 nan 8.150 nan 0.000 0.463 61 K N -0.733 119.789 120.400 0.203 0.000 2.372 61 K HA 0.074 4.393 4.320 -0.001 0.000 0.200 61 K C 0.247 176.926 176.600 0.132 0.000 1.022 61 K CA 0.083 56.465 56.287 0.158 0.000 1.125 61 K CB 0.146 32.718 32.500 0.120 0.000 0.855 61 K HN 0.680 nan 8.250 nan 0.000 0.524 62 Q N 1.873 121.753 119.800 0.133 0.000 2.355 62 Q HA -0.168 4.171 4.340 -0.001 0.000 0.359 62 Q C -1.193 174.847 176.000 0.067 0.000 1.244 62 Q CA 0.541 56.362 55.803 0.031 0.000 1.142 62 Q CB -0.954 27.607 28.738 -0.295 0.000 1.280 62 Q HN 0.044 nan 8.270 nan 0.000 0.300 63 T N 3.704 118.322 114.554 0.107 0.000 2.771 63 T HA 0.211 4.560 4.350 -0.001 0.000 0.291 63 T C 0.036 174.813 174.700 0.128 0.000 0.954 63 T CA -0.669 61.499 62.100 0.113 0.000 1.045 63 T CB 0.800 69.733 68.868 0.108 0.000 0.917 63 T HN 0.424 nan 8.240 nan 0.000 0.484 64 D N 1.712 122.189 120.400 0.127 0.000 2.348 64 D HA 0.551 5.190 4.640 -0.001 0.000 0.272 64 D C 0.681 177.062 176.300 0.136 0.000 1.237 64 D CA -0.308 53.776 54.000 0.139 0.000 1.042 64 D CB 0.458 41.326 40.800 0.113 0.000 1.117 64 D HN 0.576 nan 8.370 nan 0.000 0.548 65 S N -2.761 113.018 115.700 0.132 0.000 2.409 65 S HA 0.246 4.716 4.470 -0.001 0.000 0.290 65 S C -0.336 174.356 174.600 0.154 0.000 0.852 65 S CA -0.144 58.135 58.200 0.131 0.000 1.301 65 S CB -1.033 62.251 63.200 0.140 0.000 1.610 65 S HN 0.784 nan 8.310 nan 0.000 0.432 66 G N 1.594 110.485 108.800 0.151 0.000 2.647 66 G HA2 0.365 4.324 3.960 -0.001 0.000 0.234 66 G HA3 0.365 4.324 3.960 -0.001 0.000 0.234 66 G C 0.148 175.166 174.900 0.196 0.000 1.252 66 G CA 0.455 45.638 45.100 0.138 0.000 0.846 66 G HN 0.913 nan 8.290 nan 0.000 0.589 67 D N -0.679 119.755 120.400 0.057 0.000 2.372 67 D HA 0.425 5.065 4.640 -0.001 0.000 0.243 67 D C -0.203 176.114 176.300 0.029 0.000 1.297 67 D CA 0.185 54.112 54.000 -0.122 0.000 0.958 67 D CB 0.780 41.462 40.800 -0.197 0.000 1.114 67 D HN 0.332 nan 8.370 nan 0.000 0.496 68 F N -2.545 117.439 119.950 0.058 0.000 2.741 68 F HA 0.394 4.920 4.527 -0.001 0.000 0.313 68 F C -1.009 174.840 175.800 0.081 0.000 1.153 68 F CA -1.319 56.721 58.000 0.067 0.000 0.931 68 F CB 0.706 39.755 39.000 0.082 0.000 1.335 68 F HN 0.035 nan 8.300 nan 0.000 0.460 69 D N 0.436 121.027 120.400 0.318 0.000 2.312 69 D HA 0.145 4.785 4.640 -0.001 0.000 0.248 69 D C 1.063 177.573 176.300 0.350 0.000 1.086 69 D CA 0.244 54.378 54.000 0.223 0.000 0.948 69 D CB 1.964 42.845 40.800 0.134 0.000 1.162 69 D HN 0.711 nan 8.370 nan 0.000 0.446 70 S N 1.312 117.189 115.700 0.295 0.000 2.440 70 S HA -0.228 4.241 4.470 -0.001 0.000 0.238 70 S C 1.408 176.069 174.600 0.102 0.000 1.010 70 S CA 1.596 59.946 58.200 0.250 0.000 0.972 70 S CB 0.035 63.377 63.200 0.238 0.000 0.774 70 S HN 0.399 nan 8.310 nan 0.000 0.501 71 Q N -0.004 119.865 119.800 0.115 0.000 2.269 71 Q HA -0.011 4.329 4.340 -0.001 0.000 0.201 71 Q C 2.412 178.442 176.000 0.050 0.000 0.946 71 Q CA 1.553 57.406 55.803 0.084 0.000 0.877 71 Q CB -0.155 28.643 28.738 0.099 0.000 0.963 71 Q HN 0.873 nan 8.270 nan 0.000 0.472 72 T N -1.567 113.026 114.554 0.065 0.000 2.951 72 T HA -0.011 4.338 4.350 -0.001 0.000 0.268 72 T C 1.757 176.415 174.700 -0.070 0.000 1.073 72 T CA 0.431 62.545 62.100 0.022 0.000 1.134 72 T CB -0.114 68.789 68.868 0.060 0.000 0.884 72 T HN 0.143 nan 8.240 nan 0.000 0.479 73 L N 0.880 122.017 121.223 -0.144 0.000 2.056 73 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 73 L C 3.384 180.146 176.870 -0.179 0.000 1.078 73 L CA 1.164 55.806 54.840 -0.329 0.000 0.749 73 L CB -0.944 40.643 42.059 -0.787 0.000 0.901 73 L HN 0.398 nan 8.230 nan 0.000 0.433 74 A N -0.378 122.364 122.820 -0.129 0.000 1.896 74 A HA -0.309 4.010 4.320 -0.001 0.000 0.220 74 A C 2.245 179.822 177.584 -0.011 0.000 1.206 74 A CA 1.896 53.911 52.037 -0.036 0.000 0.647 74 A CB -0.589 18.409 19.000 -0.004 0.000 0.828 74 A HN 0.439 nan 8.150 nan 0.000 0.455 75 Q N -0.317 119.479 119.800 -0.008 0.000 2.084 75 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 75 Q C 1.732 177.738 176.000 0.010 0.000 0.978 75 Q CA 1.679 57.486 55.803 0.007 0.000 0.844 75 Q CB -0.631 28.114 28.738 0.012 0.000 0.898 75 Q HN 0.683 nan 8.270 nan 0.000 0.426 76 D N 0.943 121.343 120.400 -0.001 0.000 2.269 76 D HA -0.220 4.419 4.640 -0.001 0.000 0.191 76 D C 1.956 178.275 176.300 0.031 0.000 1.007 76 D CA 0.991 55.005 54.000 0.023 0.000 0.855 76 D CB -0.587 40.222 40.800 0.014 0.000 0.979 76 D HN 0.162 nan 8.370 nan 0.000 0.452 77 L N 0.205 121.413 121.223 -0.024 0.000 2.127 77 L HA -0.146 4.193 4.340 -0.001 0.000 0.211 77 L C 2.376 179.191 176.870 -0.090 0.000 1.089 77 L CA 0.720 55.470 54.840 -0.149 0.000 0.757 77 L CB -0.105 41.838 42.059 -0.193 0.000 0.899 77 L HN 0.092 nan 8.230 nan 0.000 0.434 78 L N -0.805 120.401 121.223 -0.028 0.000 2.156 78 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 78 L C 2.560 179.436 176.870 0.010 0.000 1.095 78 L CA 0.898 55.733 54.840 -0.009 0.000 0.770 78 L CB -0.536 41.533 42.059 0.016 0.000 0.914 78 L HN 0.233 nan 8.230 nan 0.000 0.439 79 A N -1.239 121.604 122.820 0.038 0.000 2.206 79 A HA -0.098 4.221 4.320 -0.001 0.000 0.211 79 A C 1.838 179.453 177.584 0.051 0.000 1.158 79 A CA 0.673 52.734 52.037 0.041 0.000 0.761 79 A CB -0.367 18.665 19.000 0.053 0.000 0.801 79 A HN 0.273 nan 8.150 nan 0.000 0.473 80 F N 0.425 120.292 119.950 -0.139 0.000 2.135 80 F HA 0.033 4.559 4.527 -0.001 0.000 0.280 80 F C 2.139 177.835 175.800 -0.174 0.000 1.109 80 F CA 1.215 59.108 58.000 -0.178 0.000 1.163 80 F CB -0.568 38.273 39.000 -0.264 0.000 1.062 80 F HN 0.270 nan 8.300 nan 0.000 0.496 81 I N -0.081 120.458 120.570 -0.052 0.000 2.191 81 I HA -0.363 3.806 4.170 -0.001 0.000 0.248 81 I C 2.042 178.103 176.117 -0.093 0.000 1.061 81 I CA 2.493 63.697 61.300 -0.161 0.000 1.329 81 I CB -1.377 36.410 38.000 -0.355 0.000 1.024 81 I HN 0.338 nan 8.210 nan 0.000 0.423 82 D N 1.078 121.439 120.400 -0.065 0.000 2.085 82 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 82 D C 2.167 178.425 176.300 -0.071 0.000 0.981 82 D CA 2.003 55.977 54.000 -0.042 0.000 0.834 82 D CB -0.308 40.480 40.800 -0.019 0.000 0.992 82 D HN 0.510 nan 8.370 nan 0.000 0.457 83 A N 0.722 123.475 122.820 -0.111 0.000 1.948 83 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 83 A C 2.199 179.690 177.584 -0.156 0.000 1.177 83 A CA 1.617 53.569 52.037 -0.141 0.000 0.636 83 A CB -0.421 18.456 19.000 -0.206 0.000 0.815 83 A HN 0.304 nan 8.150 nan 0.000 0.449 84 K N -1.752 118.532 120.400 -0.193 0.000 2.393 84 K HA 0.231 4.551 4.320 -0.001 0.000 0.193 84 K C 0.673 177.230 176.600 -0.071 0.000 1.026 84 K CA 0.488 56.688 56.287 -0.146 0.000 1.064 84 K CB 0.122 32.502 32.500 -0.200 0.000 0.833 84 K HN 0.693 nan 8.250 nan 0.000 0.521 85 G N 2.728 111.493 108.800 -0.057 0.000 2.417 85 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.291 85 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.291 85 G C -0.226 174.679 174.900 0.007 0.000 1.094 85 G CA -0.293 44.795 45.100 -0.020 0.000 1.146 85 G HN 0.280 nan 8.290 nan 0.000 0.519 86 I N 0.026 120.604 120.570 0.014 0.000 2.502 86 I HA 0.341 4.511 4.170 -0.001 0.000 0.276 86 I C 1.485 177.688 176.117 0.144 0.000 1.057 86 I CA -0.961 60.376 61.300 0.061 0.000 1.163 86 I CB 1.062 39.068 38.000 0.009 0.000 1.288 86 I HN 0.184 nan 8.210 nan 0.000 0.479 87 R N 1.875 122.467 120.500 0.153 0.000 2.075 87 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 87 R C -0.108 176.356 176.300 0.273 0.000 1.126 87 R CA 1.103 57.316 56.100 0.189 0.000 0.963 87 R CB 0.111 30.480 30.300 0.115 0.000 0.858 87 R HN 0.592 nan 8.270 nan 0.000 0.435 88 D N 0.273 120.825 120.400 0.254 0.000 2.280 88 D HA 0.295 4.934 4.640 -0.001 0.000 0.236 88 D C -0.309 176.209 176.300 0.363 0.000 1.082 88 D CA -0.181 53.955 54.000 0.226 0.000 0.834 88 D CB 1.209 42.092 40.800 0.138 0.000 1.100 88 D HN 0.057 nan 8.370 nan 0.000 0.486 89 F N -0.933 119.078 119.950 0.100 0.000 2.799 89 F HA 0.465 4.991 4.527 -0.001 0.000 0.316 89 F C -1.596 174.275 175.800 0.118 0.000 1.155 89 F CA -0.960 57.115 58.000 0.126 0.000 0.916 89 F CB 1.138 40.264 39.000 0.211 0.000 1.294 89 F HN 0.099 nan 8.300 nan 0.000 0.447 93 S N 2.546 118.239 115.700 -0.011 0.000 2.600 93 S HA 0.860 5.329 4.470 -0.001 0.000 0.300 93 S C -0.541 174.057 174.600 -0.004 0.000 1.087 93 S CA -0.804 57.401 58.200 0.009 0.000 0.965 93 S CB 2.344 65.501 63.200 -0.072 0.000 1.089 93 S HN 0.618 nan 8.310 nan 0.000 0.496 94 T N 2.013 116.583 114.554 0.026 0.000 2.824 94 T HA 0.663 5.012 4.350 -0.001 0.000 0.280 94 T C 0.580 175.204 174.700 -0.127 0.000 0.995 94 T CA 0.664 62.735 62.100 -0.049 0.000 1.009 94 T CB 1.060 69.898 68.868 -0.049 0.000 0.955 94 T HN 1.154 nan 8.240 nan 0.000 0.452 95 S N 2.065 117.656 115.700 -0.182 0.000 4.112 95 S HA -0.289 4.180 4.470 -0.001 0.000 0.602 95 S C 1.192 175.593 174.600 -0.333 0.000 1.939 95 S CA 1.463 59.540 58.200 -0.206 0.000 4.230 95 S CB -1.341 61.796 63.200 -0.106 0.000 0.245 95 S HN 0.928 nan 8.310 nan 0.000 0.530 96 H N 1.488 120.711 119.070 0.254 0.000 2.539 96 H HA 0.225 4.780 4.556 -0.001 0.000 0.267 96 H C 2.053 177.531 175.328 0.249 0.000 0.982 96 H CA 0.906 57.220 56.048 0.443 0.000 1.146 96 H CB -0.896 29.345 29.762 0.797 0.000 1.382 96 H HN 0.597 nan 8.280 nan 0.000 0.577 97 G N 0.392 109.237 108.800 0.075 0.000 2.470 97 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 97 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 97 G C 1.731 176.521 174.900 -0.183 0.000 1.121 97 G CA 0.804 45.902 45.100 -0.003 0.000 0.766 97 G HN 0.402 nan 8.290 nan 0.000 0.553 98 C N -0.459 118.494 119.300 -0.579 0.000 2.429 98 C HA -0.070 4.389 4.460 -0.001 0.000 0.277 98 C C 2.464 176.933 174.990 -0.868 0.000 1.262 98 C CA 0.462 58.839 59.018 -1.067 0.000 1.733 98 C CB -1.446 24.859 27.740 -2.392 0.000 2.010 98 C HN 0.702 nan 8.230 nan 0.000 0.483 99 W N 1.035 122.049 121.300 -0.477 0.000 2.290 99 W HA -0.223 4.437 4.660 -0.001 0.000 0.318 99 W C 2.376 178.821 176.519 -0.123 0.000 1.248 99 W CA 1.420 58.718 57.345 -0.078 0.000 1.263 99 W CB -1.193 28.348 29.460 0.134 0.000 1.147 99 W HN 0.111 nan 8.180 nan 0.000 0.494 100 V N 0.475 120.429 119.914 0.066 0.000 2.261 100 V HA -0.361 3.758 4.120 -0.001 0.000 0.246 100 V C 2.312 178.387 176.094 -0.032 0.000 1.047 100 V CA 2.203 64.488 62.300 -0.026 0.000 1.015 100 V CB -1.288 30.434 31.823 -0.168 0.000 0.642 100 V HN 0.279 nan 8.190 nan 0.000 0.446 101 N N 0.805 119.457 118.700 -0.080 0.000 2.021 101 N HA -0.215 4.524 4.740 -0.001 0.000 0.198 101 N C 1.644 177.105 175.510 -0.082 0.000 1.041 101 N CA 2.156 55.153 53.050 -0.088 0.000 0.862 101 N CB -0.328 38.058 38.487 -0.168 0.000 1.048 101 N HN 0.329 nan 8.380 nan 0.000 0.427 102 I N 0.988 121.482 120.570 -0.127 0.000 2.361 102 I HA -0.181 3.988 4.170 -0.001 0.000 0.251 102 I C 1.917 177.998 176.117 -0.060 0.000 1.133 102 I CA 1.085 62.332 61.300 -0.088 0.000 1.413 102 I CB -1.454 36.491 38.000 -0.092 0.000 1.073 102 I HN 0.192 nan 8.210 nan 0.000 0.424 103 D N 0.790 121.175 120.400 -0.026 0.000 2.149 103 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 103 D C 2.262 178.568 176.300 0.010 0.000 0.990 103 D CA 0.947 54.953 54.000 0.010 0.000 0.839 103 D CB 0.279 41.111 40.800 0.052 0.000 0.948 103 D HN 0.083 nan 8.370 nan 0.000 0.460 104 V N -0.513 119.404 119.914 0.005 0.000 2.488 104 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 104 V C 2.618 178.716 176.094 0.008 0.000 1.046 104 V CA 1.105 63.418 62.300 0.022 0.000 1.053 104 V CB -0.269 31.577 31.823 0.039 0.000 0.679 104 V HN 0.399 nan 8.190 nan 0.000 0.458 105 C N -0.177 119.112 119.300 -0.018 0.000 2.410 105 C HA -0.166 4.293 4.460 -0.001 0.000 0.281 105 C C 2.666 177.638 174.990 -0.031 0.000 1.318 105 C CA 1.461 60.458 59.018 -0.034 0.000 1.776 105 C CB -0.861 26.855 27.740 -0.040 0.000 1.942 105 C HN 0.650 nan 8.230 nan 0.000 0.508 106 E N -0.333 119.853 120.200 -0.024 0.000 2.190 106 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 106 E C 2.216 178.822 176.600 0.009 0.000 0.978 106 E CA 0.492 56.882 56.400 -0.016 0.000 0.839 106 E CB -0.007 29.681 29.700 -0.018 0.000 0.787 106 E HN 0.662 nan 8.360 nan 0.000 0.473 107 Q N -0.059 119.753 119.800 0.020 0.000 2.020 107 Q HA -0.062 4.277 4.340 -0.001 0.000 0.198 107 Q C 0.549 176.568 176.000 0.031 0.000 0.974 107 Q CA 0.526 56.349 55.803 0.033 0.000 0.829 107 Q CB 0.162 28.924 28.738 0.040 0.000 0.894 107 Q HN 0.124 nan 8.270 nan 0.000 0.433 108 L N -0.157 121.085 121.223 0.033 0.000 2.470 108 L HA 0.153 4.492 4.340 -0.001 0.000 0.243 108 L C 1.140 178.014 176.870 0.008 0.000 1.227 108 L CA 0.585 55.444 54.840 0.031 0.000 0.824 108 L CB -0.573 41.514 42.059 0.046 0.000 1.175 108 L HN 0.116 nan 8.230 nan 0.000 0.503 109 G N -0.724 108.078 108.800 0.003 0.000 2.750 109 G HA2 0.299 4.258 3.960 -0.001 0.000 0.250 109 G HA3 0.299 4.258 3.960 -0.001 0.000 0.250 109 G C 0.666 175.551 174.900 -0.025 0.000 1.230 109 G CA 0.227 45.322 45.100 -0.009 0.000 0.883 109 G HN 0.893 nan 8.290 nan 0.000 0.573 110 A N 0.260 123.065 122.820 -0.025 0.000 1.887 110 A HA 0.377 4.696 4.320 -0.001 0.000 0.212 110 A C 2.784 180.353 177.584 -0.026 0.000 1.198 110 A CA 1.930 53.949 52.037 -0.030 0.000 0.628 110 A CB -0.978 18.005 19.000 -0.029 0.000 0.847 110 A HN 1.490 nan 8.150 nan 0.000 0.449 111 A N 0.381 123.191 122.820 -0.017 0.000 1.909 111 A HA -0.335 3.985 4.320 -0.001 0.000 0.221 111 A C 2.182 179.753 177.584 -0.023 0.000 1.223 111 A CA 2.697 54.726 52.037 -0.014 0.000 0.658 111 A CB -0.624 18.372 19.000 -0.006 0.000 0.831 111 A HN 0.521 nan 8.150 nan 0.000 0.462 112 R N -0.405 120.079 120.500 -0.026 0.000 2.096 112 R HA -0.085 4.254 4.340 -0.001 0.000 0.229 112 R C 0.148 176.392 176.300 -0.093 0.000 1.134 112 R CA 1.794 57.871 56.100 -0.039 0.000 0.917 112 R CB -0.550 29.735 30.300 -0.025 0.000 0.832 112 R HN 0.568 nan 8.270 nan 0.000 0.430 113 L N -1.203 119.943 121.223 -0.129 0.000 2.301 113 L HA 0.523 4.862 4.340 -0.001 0.000 0.278 113 L C -2.254 174.561 176.870 -0.093 0.000 1.022 113 L CA -1.842 52.891 54.840 -0.177 0.000 0.854 113 L CB 1.537 43.388 42.059 -0.347 0.000 1.226 113 L HN 0.035 nan 8.230 nan 0.000 0.429 114 P HA 0.063 nan 4.420 nan 0.000 0.245 114 P C -0.336 176.977 177.300 0.023 0.000 1.212 114 P CA 0.589 63.679 63.100 -0.017 0.000 0.774 114 P CB 0.420 32.106 31.700 -0.023 0.000 0.999 115 K N -1.660 118.753 120.400 0.021 0.000 2.546 115 K HA 0.586 4.905 4.320 -0.001 0.000 0.264 115 K C -1.036 175.650 176.600 0.144 0.000 0.937 115 K CA -0.463 55.894 56.287 0.118 0.000 0.833 115 K CB 2.462 34.960 32.500 -0.003 0.000 1.378 115 K HN -0.294 nan 8.250 nan 0.000 0.432 116 T N 1.370 116.091 114.554 0.279 0.000 2.840 116 T HA 0.634 4.983 4.350 -0.001 0.000 0.317 116 T C -1.714 173.091 174.700 0.174 0.000 1.401 116 T CA -0.586 61.616 62.100 0.169 0.000 1.028 116 T CB 1.014 69.929 68.868 0.079 0.000 1.317 116 T HN 0.455 nan 8.240 nan 0.000 0.495 117 I N 3.904 124.519 120.570 0.075 0.000 2.647 117 I HA 0.620 4.789 4.170 -0.001 0.000 0.295 117 I C -0.533 175.581 176.117 -0.004 0.000 1.078 117 I CA -1.239 60.064 61.300 0.006 0.000 1.048 117 I CB 2.104 40.100 38.000 -0.006 0.000 1.239 117 I HN 0.606 nan 8.210 nan 0.000 0.421 118 I N 3.265 123.852 120.570 0.027 0.000 2.689 118 I HA 0.644 4.813 4.170 -0.001 0.000 0.299 118 I C -1.221 175.001 176.117 0.174 0.000 1.059 118 I CA -0.851 60.471 61.300 0.037 0.000 1.055 118 I CB 2.555 40.571 38.000 0.027 0.000 1.243 118 I HN 0.391 nan 8.210 nan 0.000 0.425 119 I N 3.453 124.093 120.570 0.118 0.000 2.447 119 I HA 0.277 4.446 4.170 -0.001 0.000 0.287 119 I C -0.410 175.777 176.117 0.116 0.000 1.023 119 I CA -0.312 61.041 61.300 0.089 0.000 1.083 119 I CB 1.575 39.575 38.000 0.001 0.000 1.245 119 I HN 0.774 nan 8.210 nan 0.000 0.434 120 D N 4.385 124.912 120.400 0.212 0.000 2.689 120 D HA -0.219 4.421 4.640 -0.001 0.000 0.237 120 D C -1.127 175.370 176.300 0.328 0.000 1.148 120 D CA 0.759 54.893 54.000 0.223 0.000 0.656 120 D CB -0.071 40.633 40.800 -0.159 0.000 1.050 120 D HN 0.379 nan 8.370 nan 0.000 0.426 121 W N 1.722 123.193 121.300 0.284 0.000 2.335 121 W HA 0.460 5.119 4.660 -0.001 0.000 0.307 121 W C -0.528 175.994 176.519 0.004 0.000 1.117 121 W CA -1.186 56.136 57.345 -0.039 0.000 1.228 121 W CB 0.345 29.655 29.460 -0.250 0.000 1.240 121 W HN 0.141 nan 8.180 nan 0.000 0.468 122 L N 7.595 128.894 121.223 0.127 0.000 2.515 122 L HA 0.079 4.419 4.340 -0.001 0.000 0.281 122 L C 0.815 177.584 176.870 -0.169 0.000 1.131 122 L CA 0.612 55.456 54.840 0.007 0.000 0.905 122 L CB 0.184 42.156 42.059 -0.146 0.000 1.246 122 L HN 0.609 nan 8.230 nan 0.000 0.463 123 L N 3.152 124.323 121.223 -0.087 0.000 2.362 123 L HA 0.039 4.378 4.340 -0.001 0.000 0.219 123 L C 0.657 177.366 176.870 -0.268 0.000 1.134 123 L CA 0.602 55.185 54.840 -0.428 0.000 0.807 123 L CB -0.253 41.480 42.059 -0.543 0.000 0.927 123 L HN 0.713 nan 8.230 nan 0.000 0.447 124 Q N -0.141 119.641 119.800 -0.029 0.000 2.268 124 Q HA 0.345 4.685 4.340 -0.001 0.000 0.266 124 Q C -2.551 173.441 176.000 -0.014 0.000 1.006 124 Q CA -1.683 54.133 55.803 0.021 0.000 0.824 124 Q CB 2.856 31.616 28.738 0.036 0.000 1.306 124 Q HN -0.210 nan 8.270 nan 0.000 0.424 125 P HA 0.231 nan 4.420 nan 0.000 0.274 125 P C -1.303 175.946 177.300 -0.087 0.000 1.256 125 P CA 0.071 62.932 63.100 -0.398 0.000 0.795 125 P CB 0.772 32.232 31.700 -0.401 0.000 1.038 126 H N -3.607 115.466 119.070 0.005 0.000 2.990 126 H HA 0.455 5.010 4.556 -0.001 0.000 0.336 126 H C -2.563 172.950 175.328 0.309 0.000 1.306 126 H CA -2.081 54.074 56.048 0.179 0.000 1.118 126 H CB -0.358 29.452 29.762 0.081 0.000 1.856 126 H HN -0.002 nan 8.280 nan 0.000 0.538 127 P HA -0.157 nan 4.420 nan 0.000 0.215 127 P C 1.727 179.237 177.300 0.351 0.000 1.157 127 P CA 2.806 66.149 63.100 0.405 0.000 0.874 127 P CB -0.272 31.567 31.700 0.231 0.000 0.790 128 G N -0.801 108.238 108.800 0.399 0.000 2.529 128 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.219 128 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.219 128 G C 1.424 176.416 174.900 0.153 0.000 1.177 128 G CA 0.819 46.080 45.100 0.268 0.000 0.773 128 G HN 0.178 nan 8.290 nan 0.000 0.573 129 F N 0.599 120.474 119.950 -0.125 0.000 2.043 129 F HA -0.120 4.407 4.527 -0.001 0.000 0.297 129 F C 2.537 178.151 175.800 -0.310 0.000 1.121 129 F CA 1.744 59.498 58.000 -0.410 0.000 1.199 129 F CB -0.649 37.773 39.000 -0.963 0.000 0.968 129 F HN 0.267 nan 8.300 nan 0.000 0.478 130 W N 0.626 121.801 121.300 -0.209 0.000 2.325 130 W HA -0.262 4.397 4.660 -0.001 0.000 0.299 130 W C 2.748 179.128 176.519 -0.233 0.000 1.215 130 W CA 1.560 58.748 57.345 -0.261 0.000 1.244 130 W CB -0.784 28.614 29.460 -0.103 0.000 1.140 130 W HN 0.182 nan 8.180 nan 0.000 0.523 131 Q N 0.389 120.227 119.800 0.063 0.000 2.046 131 Q HA -0.258 4.081 4.340 -0.001 0.000 0.200 131 Q C 2.194 178.124 176.000 -0.118 0.000 0.975 131 Q CA 1.876 57.669 55.803 -0.016 0.000 0.836 131 Q CB -0.285 28.444 28.738 -0.016 0.000 0.896 131 Q HN 0.399 nan 8.270 nan 0.000 0.428 132 Q N -0.053 119.596 119.800 -0.252 0.000 2.224 132 Q HA -0.123 4.216 4.340 -0.001 0.000 0.203 132 Q C 2.127 178.021 176.000 -0.177 0.000 0.970 132 Q CA 0.917 56.497 55.803 -0.372 0.000 0.865 132 Q CB -0.016 28.147 28.738 -0.960 0.000 0.922 132 Q HN 0.423 nan 8.270 nan 0.000 0.445 133 L N 0.084 121.154 121.223 -0.254 0.000 2.141 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 133 L C 2.408 179.214 176.870 -0.106 0.000 1.094 133 L CA 0.830 55.536 54.840 -0.222 0.000 0.763 133 L CB -0.483 41.319 42.059 -0.429 0.000 0.908 133 L HN 0.218 nan 8.230 nan 0.000 0.437 134 A N -0.064 122.719 122.820 -0.062 0.000 1.855 134 A HA -0.160 4.159 4.320 -0.001 0.000 0.213 134 A C 2.113 179.716 177.584 0.032 0.000 1.195 134 A CA 1.068 53.097 52.037 -0.012 0.000 0.610 134 A CB -0.391 18.610 19.000 0.001 0.000 0.837 134 A HN 0.304 nan 8.150 nan 0.000 0.444 135 E N -0.404 119.805 120.200 0.015 0.000 2.065 135 E HA -0.208 4.142 4.350 -0.001 0.000 0.201 135 E C 2.028 178.713 176.600 0.142 0.000 1.016 135 E CA 1.366 57.790 56.400 0.040 0.000 0.818 135 E CB -0.539 29.139 29.700 -0.036 0.000 0.749 135 E HN 0.591 nan 8.360 nan 0.000 0.453 136 G N 0.236 109.145 108.800 0.181 0.000 2.606 136 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.223 136 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.223 136 G C 1.229 176.280 174.900 0.253 0.000 1.106 136 G CA 1.323 46.620 45.100 0.329 0.000 0.745 136 G HN 0.309 nan 8.290 nan 0.000 0.597 137 Q N -0.775 119.102 119.800 0.129 0.000 2.282 137 Q HA 0.083 4.423 4.340 -0.001 0.000 0.206 137 Q C 0.292 176.367 176.000 0.124 0.000 0.878 137 Q CA -0.417 55.425 55.803 0.065 0.000 0.944 137 Q CB 0.380 29.094 28.738 -0.041 0.000 1.100 137 Q HN 0.547 nan 8.270 nan 0.000 0.509 138 H N 3.303 122.437 119.070 0.107 0.000 3.145 138 H HA 0.016 4.571 4.556 -0.001 0.000 0.263 138 H C -1.665 173.766 175.328 0.173 0.000 1.057 138 H CA -1.473 54.635 56.048 0.099 0.000 1.477 138 H CB 1.034 30.841 29.762 0.075 0.000 1.529 138 H HN 0.067 nan 8.280 nan 0.000 0.508 139 P HA -0.127 nan 4.420 nan 0.000 0.218 139 P C 0.875 178.355 177.300 0.300 0.000 1.146 139 P CA 1.325 64.508 63.100 0.138 0.000 0.813 139 P CB 0.297 31.986 31.700 -0.019 0.000 0.778 140 T N -2.740 112.021 114.554 0.344 0.000 2.990 140 T HA 0.165 4.514 4.350 -0.001 0.000 0.250 140 T C 1.001 175.802 174.700 0.168 0.000 1.041 140 T CA 0.160 62.423 62.100 0.271 0.000 1.010 140 T CB 0.284 69.297 68.868 0.241 0.000 1.003 140 T HN 0.162 nan 8.240 nan 0.000 0.499 141 E N 0.565 120.929 120.200 0.274 0.000 3.029 141 E HA 0.160 4.510 4.350 -0.001 0.000 0.196 141 E C 0.418 176.954 176.600 -0.106 0.000 0.973 141 E CA -0.171 56.141 56.400 -0.145 0.000 1.242 141 E CB 0.392 29.845 29.700 -0.412 0.000 1.056 141 E HN 0.673 nan 8.360 nan 0.000 0.469 142 Y N -0.496 119.868 120.300 0.106 0.000 2.193 142 Y HA -0.286 4.263 4.550 -0.001 0.000 0.285 142 Y C 2.079 177.966 175.900 -0.023 0.000 1.166 142 Y CA 1.387 59.566 58.100 0.132 0.000 1.181 142 Y CB -1.403 37.190 38.460 0.223 0.000 0.976 142 Y HN -0.019 nan 8.280 nan 0.000 0.520 143 V N 0.353 119.978 119.914 -0.483 0.000 2.231 143 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 143 V C 2.675 178.588 176.094 -0.302 0.000 1.054 143 V CA 2.069 64.124 62.300 -0.409 0.000 1.015 143 V CB -1.892 29.671 31.823 -0.434 0.000 0.638 143 V HN 0.547 nan 8.190 nan 0.000 0.444 144 A N 1.156 123.832 122.820 -0.239 0.000 2.032 144 A HA -0.024 4.295 4.320 -0.001 0.000 0.221 144 A C 2.322 179.804 177.584 -0.171 0.000 1.165 144 A CA 2.250 54.172 52.037 -0.192 0.000 0.645 144 A CB -1.397 17.496 19.000 -0.179 0.000 0.807 144 A HN 0.792 nan 8.150 nan 0.000 0.453 145 G N -0.475 108.263 108.800 -0.105 0.000 2.411 145 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.213 145 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.213 145 G C 1.657 176.584 174.900 0.046 0.000 1.166 145 G CA 0.790 45.891 45.100 0.002 0.000 0.802 145 G HN 0.650 nan 8.290 nan 0.000 0.533 146 R N 0.112 120.503 120.500 -0.182 0.000 2.096 146 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 146 R C 2.382 178.151 176.300 -0.884 0.000 1.139 146 R CA 2.138 57.699 56.100 -0.899 0.000 0.952 146 R CB -0.485 28.875 30.300 -1.567 0.000 0.854 146 R HN 0.350 nan 8.270 nan 0.000 0.436 147 Q N 0.689 120.125 119.800 -0.606 0.000 2.167 147 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 147 Q C 2.150 178.008 176.000 -0.238 0.000 0.970 147 Q CA 1.977 57.529 55.803 -0.419 0.000 0.855 147 Q CB -0.262 28.360 28.738 -0.195 0.000 0.911 147 Q HN 0.426 nan 8.270 nan 0.000 0.438 148 S N -0.950 114.603 115.700 -0.245 0.000 2.359 148 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 148 S C 1.679 176.109 174.600 -0.283 0.000 1.039 148 S CA 1.492 59.546 58.200 -0.244 0.000 1.042 148 S CB -0.591 62.419 63.200 -0.317 0.000 0.915 148 S HN 0.530 nan 8.310 nan 0.000 0.439 149 F N 0.789 120.527 119.950 -0.354 0.000 2.065 149 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 149 F C 2.207 177.795 175.800 -0.353 0.000 1.112 149 F CA 1.668 59.257 58.000 -0.685 0.000 1.212 149 F CB -0.591 37.723 39.000 -1.143 0.000 0.975 149 F HN 0.241 nan 8.300 nan 0.000 0.476 150 F N 0.688 120.651 119.950 0.020 0.000 2.065 150 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 150 F C 2.473 178.390 175.800 0.195 0.000 1.112 150 F CA 1.257 59.396 58.000 0.231 0.000 1.212 150 F CB -1.502 37.603 39.000 0.174 0.000 0.975 150 F HN 0.089 nan 8.300 nan 0.000 0.476 151 D N -0.148 120.425 120.400 0.287 0.000 2.158 151 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 151 D C 2.164 178.566 176.300 0.171 0.000 0.995 151 D CA 1.556 55.664 54.000 0.180 0.000 0.846 151 D CB -0.241 40.608 40.800 0.081 0.000 0.941 151 D HN 0.489 nan 8.370 nan 0.000 0.456 152 E N -0.034 120.245 120.200 0.132 0.000 2.005 152 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 152 E C 2.096 178.881 176.600 0.307 0.000 0.987 152 E CA 0.540 57.022 56.400 0.135 0.000 0.814 152 E CB -0.090 29.621 29.700 0.017 0.000 0.772 152 E HN 0.152 nan 8.360 nan 0.000 0.453 153 W N 0.615 122.061 121.300 0.244 0.000 2.274 153 W HA -0.243 4.416 4.660 -0.001 0.000 0.314 153 W C 2.412 179.074 176.519 0.239 0.000 1.254 153 W CA 1.470 58.939 57.345 0.206 0.000 1.265 153 W CB -1.281 28.390 29.460 0.352 0.000 1.141 153 W HN 0.333 nan 8.180 nan 0.000 0.505 154 A N -1.141 121.986 122.820 0.512 0.000 1.968 154 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 154 A C 1.369 179.100 177.584 0.246 0.000 1.169 154 A CA 1.498 53.756 52.037 0.369 0.000 0.638 154 A CB -0.406 18.774 19.000 0.299 0.000 0.812 154 A HN 0.294 nan 8.150 nan 0.000 0.446 155 E N -1.865 118.462 120.200 0.212 0.000 3.500 155 E HA -0.261 4.088 4.350 -0.001 0.000 0.337 155 E C -0.006 176.665 176.600 0.119 0.000 1.533 155 E CA 1.983 58.470 56.400 0.146 0.000 1.949 155 E CB -1.169 28.609 29.700 0.130 0.000 1.853 155 E HN 0.443 nan 8.360 nan 0.000 0.459 156 T N 1.096 115.706 114.554 0.094 0.000 3.287 156 T HA 0.192 4.541 4.350 -0.001 0.000 0.253 156 T C 0.027 174.770 174.700 0.071 0.000 0.975 156 T CA 0.539 62.683 62.100 0.075 0.000 0.912 156 T CB -0.582 68.321 68.868 0.058 0.000 1.071 156 T HN 0.378 nan 8.240 nan 0.000 0.578 157 T N 1.111 115.717 114.554 0.087 0.000 2.910 157 T HA 0.260 4.610 4.350 -0.001 0.000 0.293 157 T C 0.772 175.508 174.700 0.061 0.000 1.015 157 T CA -0.858 61.286 62.100 0.074 0.000 1.094 157 T CB 1.171 70.091 68.868 0.088 0.000 0.968 157 T HN 0.250 nan 8.240 nan 0.000 0.521 158 D N 0.032 120.459 120.400 0.045 0.000 2.349 158 D HA -0.038 4.601 4.640 -0.001 0.000 0.214 158 D C 0.345 176.662 176.300 0.030 0.000 1.063 158 D CA -0.373 53.647 54.000 0.034 0.000 0.847 158 D CB -0.693 40.123 40.800 0.026 0.000 0.933 158 D HN 0.585 nan 8.370 nan 0.000 0.513 159 N N 0.394 119.116 118.700 0.037 0.000 2.418 159 N HA 0.132 4.872 4.740 -0.001 0.000 0.277 159 N C 1.392 176.912 175.510 0.016 0.000 1.317 159 N CA 0.278 53.344 53.050 0.027 0.000 0.922 159 N CB 0.711 39.219 38.487 0.035 0.000 1.194 159 N HN 0.131 nan 8.380 nan 0.000 0.485 160 A N 3.850 126.672 122.820 0.003 0.000 1.915 160 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 160 A C 1.683 179.256 177.584 -0.017 0.000 1.198 160 A CA 1.959 53.992 52.037 -0.007 0.000 0.647 160 A CB -0.392 18.601 19.000 -0.011 0.000 0.825 160 A HN 0.773 nan 8.150 nan 0.000 0.456 161 D N -0.806 119.579 120.400 -0.026 0.000 2.183 161 D HA -0.033 4.607 4.640 -0.001 0.000 0.203 161 D C 2.061 178.324 176.300 -0.062 0.000 0.969 161 D CA 1.245 55.216 54.000 -0.048 0.000 0.842 161 D CB -0.365 40.398 40.800 -0.061 0.000 0.957 161 D HN 0.264 nan 8.370 nan 0.000 0.484 162 V N 1.065 120.955 119.914 -0.039 0.000 2.346 162 V HA -0.153 3.966 4.120 -0.001 0.000 0.244 162 V C 2.659 178.739 176.094 -0.023 0.000 1.037 162 V CA 0.877 63.149 62.300 -0.047 0.000 1.029 162 V CB -0.441 31.436 31.823 0.090 0.000 0.663 162 V HN 0.146 nan 8.190 nan 0.000 0.454 163 L N 0.576 121.804 121.223 0.008 0.000 2.013 163 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 163 L C 2.469 179.313 176.870 -0.043 0.000 1.073 163 L CA 2.327 57.164 54.840 -0.005 0.000 0.753 163 L CB -0.855 41.210 42.059 0.010 0.000 0.890 163 L HN 0.449 nan 8.230 nan 0.000 0.432 164 N N -0.639 118.037 118.700 -0.040 0.000 2.149 164 N HA -0.257 4.483 4.740 -0.001 0.000 0.188 164 N C 1.862 177.326 175.510 -0.077 0.000 1.019 164 N CA 1.497 54.514 53.050 -0.054 0.000 0.857 164 N CB -0.078 38.379 38.487 -0.050 0.000 0.997 164 N HN 0.366 nan 8.380 nan 0.000 0.426 165 H N -0.069 118.885 119.070 -0.193 0.000 2.270 165 H HA -0.037 4.518 4.556 -0.001 0.000 0.299 165 H C 1.140 176.323 175.328 -0.240 0.000 1.077 165 H CA 2.085 57.984 56.048 -0.247 0.000 1.294 165 H CB -0.359 29.153 29.762 -0.417 0.000 1.371 165 H HN 0.273 nan 8.280 nan 0.000 0.491 166 L N -0.931 120.104 121.223 -0.314 0.000 2.718 166 L HA 0.342 4.682 4.340 -0.001 0.000 0.242 166 L C 1.059 177.671 176.870 -0.431 0.000 1.203 166 L CA 0.629 55.124 54.840 -0.575 0.000 1.011 166 L CB -0.010 41.650 42.059 -0.665 0.000 1.250 166 L HN 0.069 nan 8.230 nan 0.000 0.437 167 R N -1.286 119.082 120.500 -0.220 0.000 2.556 167 R HA 0.273 4.612 4.340 -0.001 0.000 0.276 167 R C 0.751 177.024 176.300 -0.046 0.000 0.931 167 R CA 0.182 56.225 56.100 -0.095 0.000 1.061 167 R CB 0.343 30.612 30.300 -0.052 0.000 1.432 167 R HN 0.337 nan 8.270 nan 0.000 0.547 168 N N -0.802 117.845 118.700 -0.088 0.000 2.200 168 N HA 0.057 4.796 4.740 -0.001 0.000 0.233 168 N C -0.338 175.109 175.510 -0.105 0.000 1.236 168 N CA 0.035 53.039 53.050 -0.075 0.000 0.845 168 N CB 0.846 39.268 38.487 -0.108 0.000 1.257 168 N HN -0.089 nan 8.380 nan 0.000 0.472 172 W N 1.149 122.523 121.300 0.124 0.000 2.402 172 W HA 0.185 4.844 4.660 -0.001 0.000 0.286 172 W C 0.282 176.808 176.519 0.012 0.000 1.221 172 W CA 0.596 57.946 57.345 0.007 0.000 1.257 172 W CB -0.262 29.109 29.460 -0.149 0.000 1.120 172 W HN -0.217 nan 8.180 nan 0.000 0.551 173 F N 0.722 120.678 119.950 0.009 0.000 2.535 173 F HA 0.087 4.614 4.527 -0.001 0.000 0.332 173 F C 1.281 177.028 175.800 -0.089 0.000 1.208 173 F CA 0.287 58.138 58.000 -0.248 0.000 1.330 173 F CB -0.041 39.009 39.000 0.083 0.000 1.167 173 F HN -0.204 nan 8.300 nan 0.000 0.597 174 H N 0.045 119.170 119.070 0.092 0.000 2.615 174 H HA 0.139 4.694 4.556 -0.001 0.000 0.363 174 H C 1.226 176.585 175.328 0.051 0.000 1.148 174 H CA -0.133 55.935 56.048 0.032 0.000 1.401 174 H CB 0.793 30.537 29.762 -0.030 0.000 1.461 174 H HN 0.840 nan 8.280 nan 0.000 0.588 175 G N 2.206 111.041 108.800 0.058 0.000 2.505 175 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 175 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 175 G C 0.560 175.219 174.900 -0.401 0.000 1.145 175 G CA 0.603 45.356 45.100 -0.580 0.000 0.761 175 G HN 0.651 nan 8.290 nan 0.000 0.571 179 Q N 1.144 120.844 119.800 -0.166 0.000 2.033 179 Q HA -0.123 4.216 4.340 -0.001 0.000 0.196 179 Q C 2.021 177.799 176.000 -0.369 0.000 0.970 179 Q CA 1.832 57.485 55.803 -0.249 0.000 0.828 179 Q CB -0.340 28.292 28.738 -0.177 0.000 0.895 179 Q HN 0.078 nan 8.270 nan 0.000 0.440 180 R N 0.979 121.262 120.500 -0.362 0.000 2.119 180 R HA -0.229 4.110 4.340 -0.001 0.000 0.246 180 R C 2.080 177.897 176.300 -0.806 0.000 1.146 180 R CA 1.633 57.433 56.100 -0.500 0.000 0.962 180 R CB -0.408 29.607 30.300 -0.476 0.000 0.863 180 R HN 0.263 nan 8.270 nan 0.000 0.442 181 A N -0.047 122.247 122.820 -0.878 0.000 1.908 181 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 181 A C 2.475 179.446 177.584 -1.021 0.000 1.181 181 A CA 1.691 52.956 52.037 -1.287 0.000 0.627 181 A CB -0.923 17.601 19.000 -0.794 0.000 0.818 181 A HN 0.621 nan 8.150 nan 0.000 0.445 182 C N -1.237 117.603 119.300 -0.766 0.000 2.466 182 C HA 0.003 4.462 4.460 -0.001 0.000 0.278 182 C C 2.809 177.531 174.990 -0.447 0.000 1.288 182 C CA 0.762 59.435 59.018 -0.574 0.000 1.722 182 C CB -1.247 26.218 27.740 -0.459 0.000 2.017 182 C HN 0.590 nan 8.230 nan 0.000 0.488 183 R N 0.905 121.154 120.500 -0.418 0.000 2.091 183 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 183 R C 2.107 178.198 176.300 -0.347 0.000 1.136 183 R CA 1.265 57.172 56.100 -0.321 0.000 0.959 183 R CB -0.287 29.832 30.300 -0.302 0.000 0.856 183 R HN 0.576 nan 8.270 nan 0.000 0.437 184 E N 0.635 120.529 120.200 -0.511 0.000 2.046 184 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 184 E C 2.126 178.487 176.600 -0.397 0.000 0.982 184 E CA 0.897 57.021 56.400 -0.460 0.000 0.800 184 E CB -0.162 29.159 29.700 -0.631 0.000 0.756 184 E HN 0.349 nan 8.360 nan 0.000 0.449 185 I N 1.163 121.450 120.570 -0.471 0.000 2.179 185 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 185 I C 2.592 178.629 176.117 -0.133 0.000 1.088 185 I CA 1.146 62.255 61.300 -0.318 0.000 1.357 185 I CB -0.245 37.501 38.000 -0.424 0.000 1.051 185 I HN 0.124 nan 8.210 nan 0.000 0.409 186 E N 1.053 121.141 120.200 -0.187 0.000 2.033 186 E HA -0.317 4.033 4.350 -0.001 0.000 0.199 186 E C 2.315 178.930 176.600 0.026 0.000 1.011 186 E CA 1.673 58.048 56.400 -0.041 0.000 0.815 186 E CB -0.154 29.503 29.700 -0.072 0.000 0.755 186 E HN 0.487 nan 8.360 nan 0.000 0.451 187 A N 1.621 124.383 122.820 -0.095 0.000 1.915 187 A HA -0.303 4.017 4.320 -0.001 0.000 0.220 187 A C 1.877 179.381 177.584 -0.133 0.000 1.198 187 A CA 2.164 54.139 52.037 -0.103 0.000 0.647 187 A CB -0.854 18.060 19.000 -0.142 0.000 0.825 187 A HN 0.315 nan 8.150 nan 0.000 0.456 188 N N -1.402 117.116 118.700 -0.303 0.000 2.142 188 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 188 N C 1.640 176.931 175.510 -0.364 0.000 1.023 188 N CA 1.735 54.442 53.050 -0.573 0.000 0.852 188 N CB -0.605 36.889 38.487 -1.656 0.000 0.998 188 N HN 0.665 nan 8.380 nan 0.000 0.424 189 Y N 1.767 121.983 120.300 -0.141 0.000 2.207 189 Y HA -0.076 4.473 4.550 -0.001 0.000 0.287 189 Y C 2.489 178.555 175.900 0.276 0.000 1.156 189 Y CA 1.188 59.424 58.100 0.226 0.000 1.182 189 Y CB 0.006 38.617 38.460 0.251 0.000 0.979 189 Y HN 0.008 nan 8.280 nan 0.000 0.521 190 R N -0.912 119.778 120.500 0.317 0.000 2.115 190 R HA -0.078 4.261 4.340 -0.001 0.000 0.230 190 R C 1.983 178.286 176.300 0.005 0.000 1.111 190 R CA 1.603 57.799 56.100 0.161 0.000 0.976 190 R CB -0.880 29.464 30.300 0.073 0.000 0.870 190 R HN 0.313 nan 8.270 nan 0.000 0.445 191 T N -0.631 113.857 114.554 -0.111 0.000 2.809 191 T HA -0.093 4.256 4.350 -0.001 0.000 0.260 191 T C 1.263 175.717 174.700 -0.410 0.000 1.039 191 T CA 1.144 63.009 62.100 -0.392 0.000 1.141 191 T CB -0.092 68.384 68.868 -0.653 0.000 0.869 191 T HN 0.426 nan 8.240 nan 0.000 0.437 192 W N 0.036 121.375 121.300 0.066 0.000 2.993 192 W HA 0.434 5.093 4.660 -0.001 0.000 0.290 192 W C 1.966 178.557 176.519 0.119 0.000 1.203 192 W CA 0.049 57.461 57.345 0.113 0.000 1.582 192 W CB 0.205 29.799 29.460 0.223 0.000 1.033 192 W HN 0.494 nan 8.180 nan 0.000 0.594 193 G N 0.647 109.654 108.800 0.345 0.000 3.206 193 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 193 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 193 G C 0.329 175.455 174.900 0.377 0.000 1.350 193 G CA 0.542 45.833 45.100 0.317 0.000 0.836 193 G HN 0.594 nan 8.290 nan 0.000 0.548 194 S N -0.598 115.259 115.700 0.262 0.000 2.567 194 S HA 0.699 5.168 4.470 -0.001 0.000 0.270 194 S C -2.126 172.353 174.600 -0.201 0.000 1.152 194 S CA -0.142 58.105 58.200 0.078 0.000 0.835 194 S CB 2.086 65.278 63.200 -0.014 0.000 1.115 194 S HN 0.086 nan 8.310 nan 0.000 0.459 195 P HA -0.140 nan 4.420 nan 0.000 0.217 195 P C 1.504 178.311 177.300 -0.822 0.000 1.158 195 P CA 1.368 63.663 63.100 -1.342 0.000 0.887 195 P CB -0.115 30.248 31.700 -2.228 0.000 0.792 196 L N -1.033 119.774 121.223 -0.694 0.000 2.042 196 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 196 L C 2.018 178.687 176.870 -0.334 0.000 1.076 196 L CA 1.671 56.112 54.840 -0.665 0.000 0.749 196 L CB -0.996 40.552 42.059 -0.852 0.000 0.893 196 L HN -0.040 nan 8.230 nan 0.000 0.432 197 D N -0.864 119.430 120.400 -0.176 0.000 2.117 197 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 197 D C 1.407 177.729 176.300 0.037 0.000 0.982 197 D CA 0.452 54.456 54.000 0.006 0.000 0.828 197 D CB -0.191 40.679 40.800 0.117 0.000 0.967 197 D HN 0.014 nan 8.370 nan 0.000 0.464 201 S N 0.107 115.786 115.700 -0.034 0.000 2.554 201 S HA 0.336 4.806 4.470 -0.001 0.000 0.226 201 S C 0.749 175.335 174.600 -0.024 0.000 0.980 201 S CA -0.430 57.787 58.200 0.027 0.000 0.939 201 S CB -0.090 63.209 63.200 0.165 0.000 0.832 201 S HN 0.117 nan 8.310 nan 0.000 0.486 202 L N 2.497 123.641 121.223 -0.132 0.000 2.453 202 L HA 0.274 4.613 4.340 -0.001 0.000 0.272 202 L C -0.992 175.809 176.870 -0.116 0.000 1.182 202 L CA -1.618 53.141 54.840 -0.136 0.000 0.858 202 L CB 0.089 42.022 42.059 -0.210 0.000 1.120 202 L HN 0.059 nan 8.230 nan 0.000 0.474 203 P HA -0.128 nan 4.420 nan 0.000 0.218 203 P C -0.154 177.106 177.300 -0.067 0.000 1.149 203 P CA 1.262 64.335 63.100 -0.045 0.000 0.817 203 P CB 0.384 32.075 31.700 -0.017 0.000 0.785 204 Q N -0.310 119.436 119.800 -0.089 0.000 2.274 204 Q HA 0.386 4.726 4.340 -0.001 0.000 0.268 204 Q C -0.859 175.057 176.000 -0.140 0.000 1.015 204 Q CA -0.557 55.192 55.803 -0.090 0.000 0.775 204 Q CB 2.547 31.256 28.738 -0.048 0.000 1.256 204 Q HN -0.043 nan 8.270 nan 0.000 0.442 205 K N 3.357 123.639 120.400 -0.196 0.000 2.211 205 K HA 0.406 4.725 4.320 -0.001 0.000 0.275 205 K C -2.220 174.332 176.600 -0.080 0.000 1.024 205 K CA -1.603 54.504 56.287 -0.301 0.000 0.887 205 K CB 0.958 32.995 32.500 -0.771 0.000 1.084 205 K HN 0.316 nan 8.250 nan 0.000 0.463 206 P HA 0.014 nan 4.420 nan 0.000 0.273 206 P C -0.767 176.704 177.300 0.286 0.000 1.250 206 P CA -0.324 62.843 63.100 0.113 0.000 0.793 206 P CB 0.564 32.325 31.700 0.102 0.000 1.011 207 E N 0.894 121.301 120.200 0.345 0.000 2.299 207 E HA 0.216 4.565 4.350 -0.001 0.000 0.272 207 E C 0.015 177.006 176.600 0.650 0.000 1.043 207 E CA 0.163 56.910 56.400 0.577 0.000 0.895 207 E CB 0.210 30.233 29.700 0.538 0.000 1.011 207 E HN 0.349 nan 8.360 nan 0.000 0.432 208 I N 2.228 123.166 120.570 0.613 0.000 2.406 208 I HA 0.214 4.383 4.170 -0.001 0.000 0.290 208 I C -0.141 175.993 176.117 0.027 0.000 0.999 208 I CA -0.909 60.617 61.300 0.377 0.000 1.124 208 I CB 1.701 40.017 38.000 0.528 0.000 1.289 208 I HN 0.393 nan 8.210 nan 0.000 0.441 209 C N 6.713 125.811 119.300 -0.337 0.000 2.319 209 C HA 0.363 4.822 4.460 -0.001 0.000 0.323 209 C C -0.161 174.673 174.990 -0.259 0.000 1.277 209 C CA -0.353 58.295 59.018 -0.616 0.000 1.517 209 C CB 0.109 26.986 27.740 -1.439 0.000 2.206 209 C HN 0.850 nan 8.230 nan 0.000 0.486 210 H N 6.258 125.122 119.070 -0.344 0.000 2.641 210 H HA 0.463 5.018 4.556 -0.001 0.000 0.295 210 H C -0.551 174.810 175.328 0.055 0.000 1.070 210 H CA -0.420 55.577 56.048 -0.086 0.000 1.257 210 H CB 0.555 30.306 29.762 -0.017 0.000 1.393 210 H HN 0.711 nan 8.280 nan 0.000 0.464 211 I N 6.708 127.220 120.570 -0.096 0.000 2.396 211 I HA 0.173 4.342 4.170 -0.001 0.000 0.292 211 I C -0.967 175.049 176.117 -0.169 0.000 0.999 211 I CA -0.482 60.740 61.300 -0.130 0.000 1.310 211 I CB 0.801 38.739 38.000 -0.102 0.000 1.404 211 I HN 0.583 nan 8.210 nan 0.000 0.496 212 Y N 2.310 122.424 120.300 -0.310 0.000 2.527 212 Y HA 0.334 4.884 4.550 -0.001 0.000 0.328 212 Y C -0.701 175.149 175.900 -0.083 0.000 1.216 212 Y CA -0.891 57.063 58.100 -0.242 0.000 1.152 212 Y CB 0.586 38.807 38.460 -0.398 0.000 1.342 212 Y HN 0.389 nan 8.280 nan 0.000 0.465 213 S N 0.918 116.564 115.700 -0.089 0.000 2.564 213 S HA 0.169 4.639 4.470 -0.001 0.000 0.231 213 S C 0.021 174.731 174.600 0.184 0.000 1.067 213 S CA 0.063 58.197 58.200 -0.110 0.000 0.908 213 S CB 0.424 63.539 63.200 -0.141 0.000 0.809 213 S HN 0.677 nan 8.310 nan 0.000 0.491 214 Q N 1.399 121.340 119.800 0.235 0.000 2.297 214 Q HA 0.405 4.745 4.340 -0.001 0.000 0.268 214 Q C -2.823 173.253 176.000 0.126 0.000 1.045 214 Q CA -2.746 53.173 55.803 0.193 0.000 0.861 214 Q CB 1.802 30.642 28.738 0.170 0.000 1.344 214 Q HN 0.071 nan 8.270 nan 0.000 0.452 215 P HA 0.045 nan 4.420 nan 0.000 0.272 215 P C -0.766 176.525 177.300 -0.014 0.000 1.223 215 P CA 0.170 63.197 63.100 -0.122 0.000 0.784 215 P CB 0.499 32.009 31.700 -0.317 0.000 0.923 216 L N 1.544 122.789 121.223 0.037 0.000 2.399 216 L HA 0.241 4.581 4.340 -0.001 0.000 0.257 216 L C 0.815 177.717 176.870 0.055 0.000 1.236 216 L CA 0.206 55.095 54.840 0.081 0.000 1.144 216 L CB -0.429 41.677 42.059 0.079 0.000 1.379 216 L HN 0.357 nan 8.230 nan 0.000 0.414 217 S N 0.442 116.188 115.700 0.077 0.000 2.733 217 S HA 0.190 4.660 4.470 -0.001 0.000 0.294 217 S C 0.488 175.157 174.600 0.115 0.000 1.149 217 S CA -0.616 57.631 58.200 0.079 0.000 1.034 217 S CB 1.931 65.171 63.200 0.067 0.000 1.015 217 S HN 0.536 nan 8.310 nan 0.000 0.486 218 Q N 3.508 123.349 119.800 0.070 0.000 2.096 218 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 218 Q C 1.011 177.053 176.000 0.071 0.000 0.982 218 Q CA 2.503 58.338 55.803 0.053 0.000 0.850 218 Q CB -0.260 28.497 28.738 0.030 0.000 0.901 218 Q HN 0.830 nan 8.270 nan 0.000 0.422 219 D N -0.913 119.534 120.400 0.078 0.000 2.116 219 D HA -0.212 4.428 4.640 -0.001 0.000 0.193 219 D C 1.623 177.984 176.300 0.101 0.000 0.998 219 D CA 1.492 55.538 54.000 0.077 0.000 0.836 219 D CB -0.514 40.330 40.800 0.074 0.000 0.951 219 D HN 0.395 nan 8.370 nan 0.000 0.449 220 Y N 1.557 121.861 120.300 0.008 0.000 2.181 220 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 220 Y C 2.403 178.309 175.900 0.011 0.000 1.146 220 Y CA 1.612 59.712 58.100 0.000 0.000 1.164 220 Y CB 0.015 38.484 38.460 0.015 0.000 0.982 220 Y HN -0.137 nan 8.280 nan 0.000 0.515 221 R N -0.574 120.046 120.500 0.200 0.000 2.091 221 R HA -0.228 4.112 4.340 -0.001 0.000 0.238 221 R C 2.232 178.555 176.300 0.039 0.000 1.136 221 R CA 1.610 57.792 56.100 0.136 0.000 0.959 221 R CB -0.428 29.894 30.300 0.037 0.000 0.856 221 R HN 0.285 nan 8.270 nan 0.000 0.437 222 Q N 1.145 120.959 119.800 0.024 0.000 2.119 222 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 222 Q C 1.940 177.933 176.000 -0.012 0.000 0.972 222 Q CA 1.224 57.034 55.803 0.012 0.000 0.847 222 Q CB -0.266 28.483 28.738 0.018 0.000 0.903 222 Q HN 0.282 nan 8.270 nan 0.000 0.433 223 L N 0.129 121.317 121.223 -0.059 0.000 2.127 223 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 223 L C 1.936 178.745 176.870 -0.101 0.000 1.089 223 L CA 1.861 56.638 54.840 -0.105 0.000 0.757 223 L CB -0.189 41.742 42.059 -0.213 0.000 0.899 223 L HN 0.287 nan 8.230 nan 0.000 0.434 224 Q N -1.510 118.223 119.800 -0.112 0.000 2.123 224 Q HA -0.092 4.247 4.340 -0.001 0.000 0.196 224 Q C 2.151 178.236 176.000 0.143 0.000 0.958 224 Q CA 0.813 56.631 55.803 0.025 0.000 0.841 224 Q CB -0.137 28.631 28.738 0.049 0.000 0.915 224 Q HN 0.340 nan 8.270 nan 0.000 0.455 225 L N 1.514 122.789 121.223 0.086 0.000 2.081 225 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 225 L C 1.896 178.804 176.870 0.062 0.000 1.080 225 L CA 1.827 56.713 54.840 0.076 0.000 0.754 225 L CB -0.523 41.566 42.059 0.050 0.000 0.893 225 L HN 0.238 nan 8.230 nan 0.000 0.433 226 E N -2.044 118.189 120.200 0.056 0.000 2.076 226 E HA -0.191 4.158 4.350 -0.001 0.000 0.190 226 E C 2.135 178.775 176.600 0.068 0.000 0.979 226 E CA 0.739 57.165 56.400 0.043 0.000 0.807 226 E CB -0.201 29.519 29.700 0.034 0.000 0.761 226 E HN 0.392 nan 8.360 nan 0.000 0.454 227 F N 1.546 121.451 119.950 -0.075 0.000 2.095 227 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 227 F C 2.243 178.017 175.800 -0.044 0.000 1.104 227 F CA 1.449 59.386 58.000 -0.104 0.000 1.232 227 F CB -0.028 38.752 39.000 -0.365 0.000 0.987 227 F HN -0.017 nan 8.300 nan 0.000 0.475 228 A N -0.021 122.850 122.820 0.085 0.000 1.972 228 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 228 A C 2.211 179.718 177.584 -0.129 0.000 1.169 228 A CA 1.427 53.459 52.037 -0.007 0.000 0.635 228 A CB -1.327 17.740 19.000 0.113 0.000 0.810 228 A HN 0.463 nan 8.150 nan 0.000 0.446 229 A N -1.030 121.735 122.820 -0.092 0.000 2.119 229 A HA 0.281 4.600 4.320 -0.001 0.000 0.217 229 A C 2.046 179.521 177.584 -0.182 0.000 1.153 229 A CA 1.472 53.447 52.037 -0.102 0.000 0.692 229 A CB -0.618 18.347 19.000 -0.058 0.000 0.799 229 A HN 0.676 nan 8.150 nan 0.000 0.458 230 G N -2.452 106.174 108.800 -0.291 0.000 2.833 230 G HA2 0.230 4.189 3.960 -0.001 0.000 0.210 230 G HA3 0.230 4.189 3.960 -0.001 0.000 0.210 230 G C 0.347 174.766 174.900 -0.802 0.000 1.139 230 G CA -0.055 44.749 45.100 -0.494 0.000 0.771 230 G HN 0.561 nan 8.290 nan 0.000 0.535 231 H N 0.710 119.423 119.070 -0.595 0.000 2.917 231 H HA 0.169 4.725 4.556 -0.001 0.000 0.279 231 H C 0.437 175.334 175.328 -0.719 0.000 1.211 231 H CA 0.044 55.654 56.048 -0.730 0.000 1.534 231 H CB 1.376 30.298 29.762 -1.399 0.000 1.581 231 H HN 0.255 nan 8.280 nan 0.000 0.510 232 S N 1.381 116.925 115.700 -0.260 0.000 2.660 232 S HA -0.070 4.399 4.470 -0.001 0.000 0.228 232 S C 1.404 175.940 174.600 -0.108 0.000 0.966 232 S CA -0.420 57.677 58.200 -0.172 0.000 0.940 232 S CB -0.371 62.812 63.200 -0.028 0.000 0.773 232 S HN 0.718 nan 8.310 nan 0.000 0.535 233 W N -0.272 121.033 121.300 0.007 0.000 3.256 233 W HA 0.444 5.103 4.660 -0.001 0.000 0.269 233 W C -0.276 176.246 176.519 0.005 0.000 1.310 233 W CA -1.021 56.365 57.345 0.070 0.000 1.673 233 W CB -0.638 28.898 29.460 0.127 0.000 1.115 233 W HN 0.215 nan 8.180 nan 0.000 0.686 234 F N 2.833 122.287 119.950 -0.826 0.000 2.469 234 F HA 0.444 4.970 4.527 -0.001 0.000 0.332 234 F C -0.379 174.989 175.800 -0.721 0.000 1.103 234 F CA -0.991 56.596 58.000 -0.688 0.000 0.979 234 F CB 0.940 39.477 39.000 -0.772 0.000 1.137 234 F HN -0.094 nan 8.300 nan 0.000 0.463 235 H N 5.402 124.041 119.070 -0.719 0.000 2.699 235 H HA 0.233 4.788 4.556 -0.001 0.000 0.256 235 H C -2.742 172.217 175.328 -0.614 0.000 1.376 235 H CA -1.556 54.213 56.048 -0.465 0.000 1.549 235 H CB 0.872 30.460 29.762 -0.290 0.000 1.686 235 H HN 0.336 nan 8.280 nan 0.000 0.550 236 P HA 0.265 nan 4.420 nan 0.000 0.275 236 P C -0.068 177.233 177.300 0.002 0.000 1.228 236 P CA -0.408 62.601 63.100 -0.152 0.000 0.786 236 P CB 1.503 33.252 31.700 0.080 0.000 0.927 237 R N 0.894 121.425 120.500 0.051 0.000 2.507 237 R HA 0.215 4.554 4.340 -0.001 0.000 0.298 237 R C -0.263 175.962 176.300 -0.126 0.000 1.087 237 R CA -0.408 55.682 56.100 -0.017 0.000 0.917 237 R CB 0.587 30.840 30.300 -0.080 0.000 1.173 237 R HN 0.614 nan 8.270 nan 0.000 0.472 238 H N 5.814 124.689 119.070 -0.325 0.000 2.944 238 H HA 0.120 4.675 4.556 -0.001 0.000 0.278 238 H C -0.259 174.835 175.328 -0.390 0.000 1.083 238 H CA -0.265 55.370 56.048 -0.688 0.000 1.479 238 H CB 0.644 30.138 29.762 -0.447 0.000 1.486 238 H HN 0.372 nan 8.280 nan 0.000 0.493 239 I N 8.314 128.469 120.570 -0.691 0.000 2.371 239 I HA 0.123 4.292 4.170 -0.001 0.000 0.290 239 I C -2.147 173.468 176.117 -0.836 0.000 1.028 239 I CA -3.040 57.927 61.300 -0.555 0.000 1.345 239 I CB 0.727 38.526 38.000 -0.334 0.000 1.407 239 I HN 0.533 nan 8.210 nan 0.000 0.501 240 P HA 0.163 nan 4.420 nan 0.000 0.241 240 P C 0.398 177.571 177.300 -0.211 0.000 1.760 240 P CA 0.109 62.948 63.100 -0.435 0.000 1.081 240 P CB -0.054 31.560 31.700 -0.144 0.000 1.975 241 G N 1.743 110.417 108.800 -0.210 0.000 2.552 241 G HA2 0.346 4.305 3.960 -0.001 0.000 0.318 241 G HA3 0.346 4.305 3.960 -0.001 0.000 0.318 241 G C 0.674 175.562 174.900 -0.021 0.000 1.240 241 G CA -0.635 44.412 45.100 -0.088 0.000 1.002 241 G HN 0.130 nan 8.290 nan 0.000 0.493 242 R N -0.885 119.628 120.500 0.021 0.000 2.437 242 R HA 0.186 4.525 4.340 -0.001 0.000 0.257 242 R C 0.343 176.693 176.300 0.084 0.000 0.927 242 R CA -0.005 56.130 56.100 0.059 0.000 1.078 242 R CB 0.339 30.678 30.300 0.065 0.000 1.161 242 R HN 0.383 nan 8.270 nan 0.000 0.529 243 T N -0.351 114.243 114.554 0.066 0.000 2.952 243 T HA 0.138 4.487 4.350 -0.001 0.000 0.286 243 T C 0.469 175.152 174.700 -0.030 0.000 1.024 243 T CA -0.422 61.728 62.100 0.084 0.000 1.029 243 T CB 1.914 70.868 68.868 0.144 0.000 1.094 243 T HN 0.168 nan 8.240 nan 0.000 0.515 244 H N 0.414 119.249 119.070 -0.391 0.000 2.548 244 H HA 0.242 4.797 4.556 -0.001 0.000 0.268 244 H C -0.383 174.344 175.328 -1.001 0.000 0.975 244 H CA 0.553 56.118 56.048 -0.805 0.000 1.195 244 H CB -0.129 28.923 29.762 -1.184 0.000 1.397 244 H HN 0.380 nan 8.280 nan 0.000 0.572 245 F N 0.859 120.687 119.950 -0.202 0.000 2.449 245 F HA 0.333 4.860 4.527 -0.001 0.000 0.344 245 F C -1.788 173.887 175.800 -0.208 0.000 1.180 245 F CA -2.714 55.104 58.000 -0.304 0.000 1.209 245 F CB 1.329 40.134 39.000 -0.325 0.000 1.440 245 F HN -0.008 nan 8.300 nan 0.000 0.526 246 P HA -0.179 nan 4.420 nan 0.000 0.221 246 P C 1.487 178.756 177.300 -0.052 0.000 1.145 246 P CA 1.411 64.466 63.100 -0.076 0.000 0.795 246 P CB 0.077 31.706 31.700 -0.118 0.000 0.775 247 S N -1.385 114.283 115.700 -0.053 0.000 2.453 247 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 247 S C 1.918 176.477 174.600 -0.068 0.000 1.005 247 S CA 0.628 58.802 58.200 -0.044 0.000 0.949 247 S CB -1.176 61.992 63.200 -0.055 0.000 0.774 247 S HN 0.122 nan 8.310 nan 0.000 0.510 248 L N 0.461 121.637 121.223 -0.078 0.000 2.262 248 L HA 0.249 4.588 4.340 -0.001 0.000 0.197 248 L C 2.922 179.767 176.870 -0.041 0.000 1.073 248 L CA 0.904 55.687 54.840 -0.095 0.000 0.800 248 L CB -0.380 41.578 42.059 -0.169 0.000 0.987 248 L HN 0.295 nan 8.230 nan 0.000 0.470 249 E N 0.402 120.601 120.200 -0.001 0.000 2.110 249 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 249 E C 0.174 176.762 176.600 -0.020 0.000 0.988 249 E CA 0.885 57.288 56.400 0.005 0.000 0.804 249 E CB 0.394 30.112 29.700 0.030 0.000 0.745 249 E HN 0.306 nan 8.360 nan 0.000 0.458 250 N N -0.043 118.637 118.700 -0.034 0.000 2.703 250 N HA 0.112 4.852 4.740 -0.001 0.000 0.283 250 N C -2.283 173.205 175.510 -0.037 0.000 1.851 250 N CA -0.830 52.195 53.050 -0.042 0.000 0.826 250 N CB 1.577 40.025 38.487 -0.065 0.000 1.239 250 N HN 0.147 nan 8.380 nan 0.000 0.495 251 P HA -0.091 nan 4.420 nan 0.000 0.217 251 P C 1.580 178.873 177.300 -0.012 0.000 1.150 251 P CA 0.697 63.788 63.100 -0.015 0.000 0.832 251 P CB 0.710 32.404 31.700 -0.010 0.000 0.787 252 V N 0.704 120.610 119.914 -0.015 0.000 2.343 252 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 252 V C 2.793 178.877 176.094 -0.016 0.000 1.051 252 V CA 2.269 64.563 62.300 -0.011 0.000 1.036 252 V CB -1.635 30.180 31.823 -0.012 0.000 0.654 252 V HN 0.121 nan 8.190 nan 0.000 0.451 253 A N -0.227 122.575 122.820 -0.030 0.000 1.855 253 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 253 A C 2.371 179.932 177.584 -0.038 0.000 1.191 253 A CA 1.942 53.954 52.037 -0.042 0.000 0.613 253 A CB -0.789 18.170 19.000 -0.068 0.000 0.829 253 A HN 0.308 nan 8.150 nan 0.000 0.442 254 V N 0.147 120.036 119.914 -0.041 0.000 2.380 254 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 254 V C 3.008 179.095 176.094 -0.011 0.000 1.063 254 V CA 2.080 64.360 62.300 -0.033 0.000 1.055 254 V CB -1.292 30.516 31.823 -0.025 0.000 0.657 254 V HN 0.625 nan 8.190 nan 0.000 0.455 255 A N -0.683 122.137 122.820 0.001 0.000 1.969 255 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 255 A C 2.169 179.774 177.584 0.036 0.000 1.169 255 A CA 1.929 53.977 52.037 0.019 0.000 0.635 255 A CB -0.440 18.577 19.000 0.027 0.000 0.810 255 A HN 0.530 nan 8.150 nan 0.000 0.445 256 Q N -0.276 119.538 119.800 0.022 0.000 2.172 256 Q HA 0.116 4.455 4.340 -0.001 0.000 0.200 256 Q C 1.957 177.980 176.000 0.039 0.000 0.964 256 Q CA 1.702 57.523 55.803 0.031 0.000 0.855 256 Q CB -0.507 28.239 28.738 0.013 0.000 0.918 256 Q HN 0.536 nan 8.270 nan 0.000 0.444 257 A N 0.007 122.840 122.820 0.021 0.000 1.897 257 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 257 A C 2.066 179.692 177.584 0.070 0.000 1.181 257 A CA 1.168 53.221 52.037 0.025 0.000 0.620 257 A CB -0.580 18.407 19.000 -0.022 0.000 0.821 257 A HN 0.433 nan 8.150 nan 0.000 0.443 258 I N -1.075 119.524 120.570 0.049 0.000 2.142 258 I HA -0.259 3.911 4.170 -0.001 0.000 0.240 258 I C 2.772 178.965 176.117 0.127 0.000 1.078 258 I CA 1.393 62.724 61.300 0.053 0.000 1.343 258 I CB -0.363 37.606 38.000 -0.052 0.000 1.046 258 I HN 0.292 nan 8.210 nan 0.000 0.405 259 R N 0.616 121.207 120.500 0.151 0.000 2.096 259 R HA -0.231 4.108 4.340 -0.001 0.000 0.240 259 R C 2.185 178.583 176.300 0.163 0.000 1.139 259 R CA 1.992 58.227 56.100 0.225 0.000 0.952 259 R CB -0.173 30.223 30.300 0.160 0.000 0.854 259 R HN 0.447 nan 8.270 nan 0.000 0.436 260 E N -1.091 119.183 120.200 0.123 0.000 2.112 260 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 260 E C 1.601 178.270 176.600 0.115 0.000 0.979 260 E CA 0.680 57.136 56.400 0.092 0.000 0.814 260 E CB -0.036 29.707 29.700 0.071 0.000 0.762 260 E HN 0.280 nan 8.360 nan 0.000 0.460 261 F N 0.489 120.432 119.950 -0.012 0.000 2.206 261 F HA -0.100 4.426 4.527 -0.001 0.000 0.298 261 F C 1.480 177.277 175.800 -0.005 0.000 1.090 261 F CA 0.634 58.611 58.000 -0.038 0.000 1.323 261 F CB 0.327 39.300 39.000 -0.047 0.000 1.028 261 F HN -0.030 nan 8.300 nan 0.000 0.492 262 L N 0.962 122.216 121.223 0.052 0.000 2.645 262 L HA 0.098 4.437 4.340 -0.001 0.000 0.235 262 L C 0.234 177.096 176.870 -0.014 0.000 1.150 262 L CA 0.512 55.349 54.840 -0.005 0.000 0.911 262 L CB -1.036 41.122 42.059 0.166 0.000 1.077 262 L HN 0.359 nan 8.230 nan 0.000 0.438 263 Q N 0.000 119.764 119.800 -0.059 0.000 2.315 263 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 263 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 263 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 263 Q HN 0.000 nan 8.270 nan 0.000 0.481