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 3gj2_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMSKGEELFT GVVPILVELD GDVNGHKFSV SGEGEGDATY GKLTLKFICT DATA SEQUENCE TGKLPVPWPT LVTTFXXXVQ CFSRYPDHMK RHDFFKSAMP EGYVQERTIS DATA SEQUENCE FKDDGNYKTR AEVKFEGDTL VNRIELKGID FKEDGNILGH KLEYNYNSHN DATA SEQUENCE VYITADKQKN GIKANFKIRH NIEDGSVQLA DHYQQNTPIG DGPVLLPDNH DATA SEQUENCE YLSHQSALSK DPNEKRDHMV LLEFVTAAGI T 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.578 174.600 -0.037 0.000 1.055 0 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 0 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 1 M N 2.511 122.079 119.600 -0.053 0.000 2.514 1 M HA 0.380 4.860 4.480 -0.000 0.000 0.258 1 M C 0.508 176.761 176.300 -0.077 0.000 1.119 1 M CA 0.701 55.956 55.300 -0.076 0.000 1.111 1 M CB -0.160 32.374 32.600 -0.110 0.000 1.390 1 M HN 0.548 nan 8.290 nan 0.000 0.475 2 S N -2.466 113.195 115.700 -0.065 0.000 2.565 2 S HA 0.314 4.784 4.470 -0.000 0.000 0.269 2 S C 0.437 175.016 174.600 -0.035 0.000 1.153 2 S CA -0.825 57.341 58.200 -0.057 0.000 0.835 2 S CB 2.417 65.569 63.200 -0.080 0.000 1.122 2 S HN -0.082 nan 8.310 nan 0.000 0.462 3 K N 0.932 121.314 120.400 -0.031 0.000 2.148 3 K HA 0.096 4.416 4.320 -0.000 0.000 0.204 3 K C 2.249 178.842 176.600 -0.010 0.000 1.050 3 K CA 1.594 57.866 56.287 -0.026 0.000 0.942 3 K CB -1.266 31.214 32.500 -0.033 0.000 0.724 3 K HN 0.852 nan 8.250 nan 0.000 0.446 4 G N 0.953 109.756 108.800 0.005 0.000 2.422 4 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 4 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 4 G C 1.461 176.467 174.900 0.178 0.000 1.146 4 G CA 1.028 46.174 45.100 0.076 0.000 0.769 4 G HN 0.627 nan 8.290 nan 0.000 0.547 5 E N 0.798 121.048 120.200 0.084 0.000 2.160 5 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 5 E C 2.091 178.796 176.600 0.176 0.000 0.991 5 E CA 1.173 57.636 56.400 0.104 0.000 0.810 5 E CB -0.194 29.503 29.700 -0.005 0.000 0.742 5 E HN 0.636 nan 8.360 nan 0.000 0.466 6 E N 0.191 120.444 120.200 0.088 0.000 2.338 6 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 6 E C 1.910 178.514 176.600 0.008 0.000 1.007 6 E CA 0.483 56.908 56.400 0.041 0.000 0.849 6 E CB -0.008 29.688 29.700 -0.008 0.000 0.774 6 E HN 0.382 nan 8.360 nan 0.000 0.506 7 L N -0.283 120.928 121.223 -0.021 0.000 2.610 7 L HA 0.024 4.363 4.340 -0.000 0.000 0.232 7 L C 0.820 177.456 176.870 -0.389 0.000 1.149 7 L CA 0.366 55.032 54.840 -0.289 0.000 0.872 7 L CB 0.100 41.797 42.059 -0.603 0.000 0.992 7 L HN 0.073 nan 8.230 nan 0.000 0.447 8 F N -1.749 118.225 119.950 0.040 0.000 2.698 8 F HA 0.066 4.593 4.527 -0.000 0.000 0.304 8 F C 2.114 177.972 175.800 0.098 0.000 1.108 8 F CA 0.017 58.074 58.000 0.095 0.000 1.263 8 F CB -0.072 38.947 39.000 0.033 0.000 1.013 8 F HN -0.008 nan 8.300 nan 0.000 0.532 9 T N -2.707 111.947 114.554 0.167 0.000 3.035 9 T HA 0.256 4.606 4.350 -0.000 0.000 0.268 9 T C 1.181 175.953 174.700 0.121 0.000 1.109 9 T CA 0.760 62.934 62.100 0.123 0.000 1.119 9 T CB -0.106 68.801 68.868 0.066 0.000 0.900 9 T HN 0.208 nan 8.240 nan 0.000 0.503 10 G N 0.333 109.209 108.800 0.127 0.000 3.211 10 G HA2 0.569 4.529 3.960 -0.000 0.000 0.262 10 G HA3 0.569 4.529 3.960 -0.000 0.000 0.262 10 G C -1.182 173.820 174.900 0.170 0.000 1.352 10 G CA -0.770 44.405 45.100 0.126 0.000 1.004 10 G HN 0.178 nan 8.290 nan 0.000 0.559 11 V N 0.145 120.139 119.914 0.133 0.000 2.555 11 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 11 V C -0.129 176.034 176.094 0.114 0.000 1.044 11 V CA -0.155 62.217 62.300 0.120 0.000 1.026 11 V CB 1.071 32.933 31.823 0.065 0.000 0.981 11 V HN 0.378 nan 8.190 nan 0.000 0.480 12 V N 7.807 127.809 119.914 0.147 0.000 2.487 12 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 12 V C -2.376 173.752 176.094 0.056 0.000 1.028 12 V CA -1.990 60.415 62.300 0.174 0.000 0.860 12 V CB 2.045 34.102 31.823 0.391 0.000 0.991 12 V HN 0.731 nan 8.190 nan 0.000 0.427 13 P HA 0.418 nan 4.420 nan 0.000 0.272 13 P C -0.792 176.482 177.300 -0.043 0.000 1.223 13 P CA 0.005 63.086 63.100 -0.033 0.000 0.784 13 P CB 0.737 32.428 31.700 -0.015 0.000 0.923 14 I N 1.517 122.028 120.570 -0.097 0.000 2.730 14 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 14 I C -0.869 175.197 176.117 -0.084 0.000 1.089 14 I CA -1.038 60.213 61.300 -0.082 0.000 1.041 14 I CB 2.141 40.057 38.000 -0.140 0.000 1.235 14 I HN 0.145 nan 8.210 nan 0.000 0.423 15 L N 6.255 127.450 121.223 -0.047 0.000 2.408 15 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 15 L C -1.411 175.464 176.870 0.009 0.000 0.986 15 L CA -0.490 54.325 54.840 -0.041 0.000 0.820 15 L CB 2.058 44.101 42.059 -0.026 0.000 1.303 15 L HN 0.317 nan 8.230 nan 0.000 0.411 16 V N 3.705 123.636 119.914 0.027 0.000 2.656 16 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 16 V C -0.896 175.277 176.094 0.130 0.000 1.051 16 V CA -0.609 61.772 62.300 0.136 0.000 0.893 16 V CB 1.976 33.967 31.823 0.280 0.000 0.999 16 V HN 0.741 nan 8.190 nan 0.000 0.426 17 E N 3.737 124.026 120.200 0.148 0.000 2.275 17 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 17 E C -1.444 175.249 176.600 0.155 0.000 0.882 17 E CA -0.506 55.971 56.400 0.129 0.000 0.758 17 E CB 3.193 32.938 29.700 0.076 0.000 1.195 17 E HN 0.615 nan 8.360 nan 0.000 0.419 18 L N 2.318 123.640 121.223 0.165 0.000 2.410 18 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 18 L C -1.402 175.464 176.870 -0.007 0.000 0.983 18 L CA -0.521 54.398 54.840 0.132 0.000 0.822 18 L CB 1.629 43.877 42.059 0.315 0.000 1.285 18 L HN 0.269 nan 8.230 nan 0.000 0.409 19 D N 3.841 124.179 120.400 -0.104 0.000 2.278 19 D HA 0.648 5.288 4.640 -0.000 0.000 0.245 19 D C -0.404 175.648 176.300 -0.414 0.000 1.052 19 D CA -0.089 53.769 54.000 -0.237 0.000 0.834 19 D CB 2.330 43.047 40.800 -0.139 0.000 1.194 19 D HN 0.735 nan 8.370 nan 0.000 0.481 20 G N 0.471 108.775 108.800 -0.826 0.000 2.574 20 G HA2 0.483 4.443 3.960 -0.000 0.000 0.299 20 G HA3 0.483 4.443 3.960 -0.000 0.000 0.299 20 G C -1.527 172.975 174.900 -0.664 0.000 1.298 20 G CA -0.468 44.025 45.100 -1.011 0.000 0.952 20 G HN 0.303 nan 8.290 nan 0.000 0.477 21 D N 0.224 120.486 120.400 -0.231 0.000 2.616 21 D HA 0.396 5.036 4.640 -0.000 0.000 0.238 21 D C -1.317 175.060 176.300 0.128 0.000 1.354 21 D CA -0.242 53.766 54.000 0.013 0.000 0.970 21 D CB 1.946 42.734 40.800 -0.020 0.000 1.369 21 D HN 0.193 nan 8.370 nan 0.000 0.585 22 V N 4.588 124.648 119.914 0.243 0.000 2.376 22 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 22 V C 0.272 176.499 176.094 0.222 0.000 1.015 22 V CA -0.814 61.609 62.300 0.205 0.000 0.834 22 V CB 1.165 33.027 31.823 0.064 0.000 1.001 22 V HN 0.673 nan 8.190 nan 0.000 0.428 23 N N 4.026 122.856 118.700 0.216 0.000 2.708 23 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 23 N C 1.205 176.706 175.510 -0.015 0.000 1.097 23 N CA 1.912 55.056 53.050 0.156 0.000 0.710 23 N CB -1.034 37.589 38.487 0.227 0.000 1.032 23 N HN 1.465 nan 8.380 nan 0.000 0.551 24 G N -2.010 106.779 108.800 -0.017 0.000 2.199 24 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 24 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 24 G C -0.226 174.564 174.900 -0.183 0.000 0.982 24 G CA 0.371 45.400 45.100 -0.119 0.000 0.632 24 G HN 0.661 nan 8.290 nan 0.000 0.529 25 H N 1.574 120.687 119.070 0.070 0.000 2.800 25 H HA 0.348 4.904 4.556 -0.000 0.000 0.291 25 H C 0.569 176.002 175.328 0.176 0.000 1.076 25 H CA 0.271 56.371 56.048 0.087 0.000 1.452 25 H CB 0.636 30.428 29.762 0.051 0.000 1.461 25 H HN 0.331 nan 8.280 nan 0.000 0.488 26 K N 3.832 124.366 120.400 0.223 0.000 2.143 26 K HA 0.393 4.713 4.320 -0.000 0.000 0.272 26 K C -0.343 176.419 176.600 0.270 0.000 1.001 26 K CA -0.376 56.003 56.287 0.152 0.000 0.915 26 K CB 1.087 33.615 32.500 0.046 0.000 1.047 26 K HN 0.447 nan 8.250 nan 0.000 0.458 27 F N -2.312 117.636 119.950 -0.003 0.000 2.711 27 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 27 F C -1.026 174.777 175.800 0.006 0.000 1.141 27 F CA -1.018 56.978 58.000 -0.007 0.000 0.941 27 F CB 1.508 40.480 39.000 -0.046 0.000 1.349 27 F HN 0.231 nan 8.300 nan 0.000 0.464 28 S N 0.692 116.467 115.700 0.125 0.000 2.549 28 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 28 S C -1.522 173.202 174.600 0.207 0.000 1.109 28 S CA -0.750 57.484 58.200 0.057 0.000 0.905 28 S CB 2.212 65.436 63.200 0.039 0.000 1.081 28 S HN 0.642 nan 8.310 nan 0.000 0.477 29 V N 1.867 121.917 119.914 0.226 0.000 2.760 29 V HA 0.630 4.749 4.120 -0.000 0.000 0.309 29 V C -0.623 175.609 176.094 0.231 0.000 1.077 29 V CA -0.608 61.879 62.300 0.312 0.000 0.910 29 V CB 2.270 34.371 31.823 0.463 0.000 1.008 29 V HN 0.860 nan 8.190 nan 0.000 0.424 30 S N 1.999 117.815 115.700 0.194 0.000 2.482 30 S HA 0.877 5.347 4.470 -0.000 0.000 0.303 30 S C 0.125 174.758 174.600 0.055 0.000 1.091 30 S CA -0.459 57.807 58.200 0.112 0.000 1.057 30 S CB 1.868 65.105 63.200 0.061 0.000 1.031 30 S HN 1.159 nan 8.310 nan 0.000 0.485 31 G N 1.472 110.238 108.800 -0.057 0.000 2.563 31 G HA2 0.745 4.705 3.960 -0.000 0.000 0.302 31 G HA3 0.745 4.705 3.960 -0.000 0.000 0.302 31 G C -1.623 173.064 174.900 -0.356 0.000 1.301 31 G CA -0.877 43.972 45.100 -0.417 0.000 0.965 31 G HN 0.619 nan 8.290 nan 0.000 0.480 32 E N -0.624 119.313 120.200 -0.438 0.000 2.413 32 E HA 0.846 5.196 4.350 -0.000 0.000 0.277 32 E C 0.122 176.534 176.600 -0.313 0.000 0.958 32 E CA -0.390 55.837 56.400 -0.289 0.000 0.779 32 E CB 1.814 31.401 29.700 -0.188 0.000 1.278 32 E HN 1.367 nan 8.360 nan 0.000 0.456 33 G N 0.377 109.034 108.800 -0.238 0.000 2.566 33 G HA2 0.437 4.397 3.960 -0.000 0.000 0.138 33 G HA3 0.437 4.397 3.960 -0.000 0.000 0.138 33 G C -1.548 173.229 174.900 -0.205 0.000 1.133 33 G CA -0.085 44.879 45.100 -0.226 0.000 1.037 33 G HN 0.954 nan 8.290 nan 0.000 0.491 34 E N -1.268 118.786 120.200 -0.242 0.000 2.423 34 E HA 0.594 4.944 4.350 -0.000 0.000 0.280 34 E C -0.675 175.676 176.600 -0.415 0.000 1.030 34 E CA -0.773 55.466 56.400 -0.268 0.000 0.812 34 E CB 1.631 31.235 29.700 -0.161 0.000 1.313 34 E HN 1.370 nan 8.360 nan 0.000 0.456 35 G N 0.329 108.776 108.800 -0.588 0.000 2.591 35 G HA2 0.471 4.431 3.960 -0.000 0.000 0.306 35 G HA3 0.471 4.431 3.960 -0.000 0.000 0.306 35 G C -1.653 173.158 174.900 -0.149 0.000 1.334 35 G CA -0.473 44.127 45.100 -0.834 0.000 0.981 35 G HN 0.408 nan 8.290 nan 0.000 0.491 36 D N 1.453 121.908 120.400 0.091 0.000 2.408 36 D HA 0.456 5.096 4.640 -0.000 0.000 0.261 36 D C 1.157 177.690 176.300 0.388 0.000 1.190 36 D CA -0.175 54.004 54.000 0.298 0.000 0.910 36 D CB 1.335 42.308 40.800 0.289 0.000 1.097 36 D HN 0.370 nan 8.370 nan 0.000 0.522 37 A N 2.227 125.342 122.820 0.491 0.000 2.125 37 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 37 A C 1.946 179.648 177.584 0.196 0.000 1.156 37 A CA 1.357 53.607 52.037 0.354 0.000 0.671 37 A CB -0.286 18.895 19.000 0.300 0.000 0.794 37 A HN 0.524 nan 8.150 nan 0.000 0.459 38 T N -1.264 113.380 114.554 0.150 0.000 2.803 38 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 38 T C 1.313 175.868 174.700 -0.242 0.000 1.052 38 T CA 1.799 63.860 62.100 -0.065 0.000 1.136 38 T CB -0.386 68.390 68.868 -0.153 0.000 0.864 38 T HN 0.679 nan 8.240 nan 0.000 0.467 39 Y N 0.100 120.485 120.300 0.141 0.000 2.478 39 Y HA 0.399 4.949 4.550 -0.000 0.000 0.261 39 Y C 1.927 177.945 175.900 0.196 0.000 1.127 39 Y CA -0.193 58.007 58.100 0.165 0.000 1.288 39 Y CB 0.094 38.675 38.460 0.202 0.000 1.084 39 Y HN 0.277 nan 8.280 nan 0.000 0.530 40 G N 1.172 110.137 108.800 0.274 0.000 2.160 40 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 40 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 40 G C 0.123 175.126 174.900 0.172 0.000 1.008 40 G CA 0.343 45.571 45.100 0.214 0.000 0.724 40 G HN 0.340 nan 8.290 nan 0.000 0.514 41 K N -0.241 120.239 120.400 0.133 0.000 2.182 41 K HA 0.790 5.109 4.320 -0.000 0.000 0.262 41 K C -0.216 176.249 176.600 -0.224 0.000 0.957 41 K CA -0.918 55.250 56.287 -0.198 0.000 0.842 41 K CB 0.787 33.174 32.500 -0.189 0.000 1.099 41 K HN 0.146 nan 8.250 nan 0.000 0.438 42 L N 2.559 123.587 121.223 -0.325 0.000 2.386 42 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 42 L C -0.873 175.835 176.870 -0.270 0.000 0.993 42 L CA -0.717 53.954 54.840 -0.280 0.000 0.819 42 L CB 2.585 44.535 42.059 -0.181 0.000 1.294 42 L HN 0.669 nan 8.230 nan 0.000 0.414 43 T N 4.117 118.523 114.554 -0.247 0.000 2.847 43 T HA 0.697 5.047 4.350 -0.000 0.000 0.291 43 T C -0.596 173.972 174.700 -0.219 0.000 0.998 43 T CA -0.377 61.599 62.100 -0.206 0.000 0.967 43 T CB 0.987 69.741 68.868 -0.189 0.000 0.954 43 T HN 0.243 nan 8.240 nan 0.000 0.441 44 L N 2.490 123.582 121.223 -0.217 0.000 2.409 44 L HA 0.647 4.987 4.340 -0.000 0.000 0.262 44 L C -0.430 176.166 176.870 -0.456 0.000 0.992 44 L CA -0.954 53.649 54.840 -0.395 0.000 0.817 44 L CB 2.721 44.511 42.059 -0.448 0.000 1.350 44 L HN 0.374 nan 8.230 nan 0.000 0.411 45 K N 1.772 121.818 120.400 -0.591 0.000 2.324 45 K HA 0.668 4.988 4.320 -0.000 0.000 0.253 45 K C -1.789 174.370 176.600 -0.734 0.000 0.932 45 K CA -0.455 55.547 56.287 -0.475 0.000 0.799 45 K CB 1.404 33.755 32.500 -0.247 0.000 1.154 45 K HN 0.303 nan 8.250 nan 0.000 0.425 46 F N 4.007 123.836 119.950 -0.201 0.000 2.495 46 F HA 0.508 5.035 4.527 -0.000 0.000 0.327 46 F C -0.050 175.719 175.800 -0.052 0.000 1.103 46 F CA -0.765 57.123 58.000 -0.187 0.000 0.949 46 F CB 1.470 40.294 39.000 -0.293 0.000 1.142 46 F HN 0.243 nan 8.300 nan 0.000 0.457 47 I N 2.506 123.231 120.570 0.258 0.000 2.406 47 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 47 I C -0.728 175.652 176.117 0.438 0.000 0.999 47 I CA -0.736 60.748 61.300 0.306 0.000 1.124 47 I CB 1.680 39.767 38.000 0.144 0.000 1.289 47 I HN 0.604 nan 8.210 nan 0.000 0.441 48 C N 5.794 125.427 119.300 0.554 0.000 2.610 48 C HA 0.121 4.581 4.460 -0.000 0.000 0.382 48 C C 1.903 177.039 174.990 0.245 0.000 1.287 48 C CA -0.011 59.234 59.018 0.378 0.000 1.640 48 C CB -0.898 27.011 27.740 0.281 0.000 2.335 48 C HN 0.972 nan 8.230 nan 0.000 0.577 49 T N 0.967 115.640 114.554 0.198 0.000 3.055 49 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 49 T C 1.252 176.020 174.700 0.113 0.000 1.111 49 T CA 1.441 63.621 62.100 0.134 0.000 1.118 49 T CB -0.420 68.512 68.868 0.107 0.000 0.909 49 T HN 0.840 nan 8.240 nan 0.000 0.501 50 T N -1.849 112.782 114.554 0.129 0.000 3.144 50 T HA 0.604 4.954 4.350 -0.000 0.000 0.249 50 T C 1.323 176.078 174.700 0.092 0.000 1.089 50 T CA 0.101 62.265 62.100 0.107 0.000 0.989 50 T CB -0.032 68.912 68.868 0.128 0.000 0.992 50 T HN 0.832 nan 8.240 nan 0.000 0.540 51 G N 1.491 110.350 108.800 0.098 0.000 2.436 51 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.205 51 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.205 51 G C -1.370 173.574 174.900 0.073 0.000 1.188 51 G CA -0.915 44.228 45.100 0.072 0.000 1.267 51 G HN 0.376 nan 8.290 nan 0.000 0.536 52 K N 0.619 121.032 120.400 0.021 0.000 2.172 52 K HA 0.541 4.861 4.320 -0.000 0.000 0.276 52 K C -0.293 176.242 176.600 -0.108 0.000 1.013 52 K CA -0.707 55.571 56.287 -0.016 0.000 0.913 52 K CB 2.214 34.678 32.500 -0.060 0.000 1.055 52 K HN 0.438 nan 8.250 nan 0.000 0.461 53 L N 6.019 127.127 121.223 -0.193 0.000 2.455 53 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 53 L C -1.489 175.109 176.870 -0.453 0.000 1.174 53 L CA -0.860 53.688 54.840 -0.487 0.000 0.869 53 L CB 0.534 42.046 42.059 -0.912 0.000 1.130 53 L HN 0.484 nan 8.230 nan 0.000 0.474 54 P HA -0.000 nan 4.420 nan 0.000 0.236 54 P C -0.317 176.792 177.300 -0.318 0.000 1.177 54 P CA 0.549 63.391 63.100 -0.430 0.000 0.773 54 P CB 0.058 31.478 31.700 -0.468 0.000 0.878 55 V N -5.268 114.322 119.914 -0.539 0.000 3.074 55 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 55 V C -3.150 172.580 176.094 -0.606 0.000 1.117 55 V CA -3.416 58.514 62.300 -0.616 0.000 1.014 55 V CB 1.400 32.883 31.823 -0.566 0.000 1.057 55 V HN -0.347 nan 8.190 nan 0.000 0.438 56 P HA 0.186 nan 4.420 nan 0.000 0.271 56 P C -0.178 177.029 177.300 -0.155 0.000 1.216 56 P CA 0.233 63.130 63.100 -0.338 0.000 0.771 56 P CB 0.405 31.915 31.700 -0.316 0.000 0.864 57 W N 4.875 126.214 121.300 0.064 0.000 2.304 57 W HA -0.173 4.487 4.660 -0.000 0.000 0.315 57 W C -0.597 175.980 176.519 0.095 0.000 1.233 57 W CA 1.774 59.198 57.345 0.132 0.000 1.261 57 W CB -2.622 27.014 29.460 0.294 0.000 1.150 57 W HN 0.547 nan 8.180 nan 0.000 0.494 58 P HA -0.183 nan 4.420 nan 0.000 0.221 58 P C 1.505 179.006 177.300 0.335 0.000 1.145 58 P CA 2.582 65.881 63.100 0.332 0.000 0.795 58 P CB -0.612 31.288 31.700 0.332 0.000 0.775 59 T N -3.935 110.682 114.554 0.104 0.000 3.072 59 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 59 T C 1.448 176.342 174.700 0.323 0.000 1.127 59 T CA 0.742 62.960 62.100 0.197 0.000 1.107 59 T CB -0.894 68.003 68.868 0.047 0.000 0.910 59 T HN 0.094 nan 8.240 nan 0.000 0.513 60 L N 0.241 121.508 121.223 0.073 0.000 2.616 60 L HA 0.280 4.620 4.340 -0.000 0.000 0.229 60 L C 2.407 179.049 176.870 -0.380 0.000 1.110 60 L CA -0.140 54.513 54.840 -0.312 0.000 0.884 60 L CB 0.020 41.630 42.059 -0.748 0.000 1.115 60 L HN 0.116 nan 8.230 nan 0.000 0.481 61 V N 0.549 120.456 119.914 -0.012 0.000 2.295 61 V HA -0.300 3.819 4.120 -0.000 0.000 0.246 61 V C 2.770 178.868 176.094 0.007 0.000 1.049 61 V CA 2.722 64.998 62.300 -0.040 0.000 1.024 61 V CB -0.755 30.869 31.823 -0.332 0.000 0.648 61 V HN 0.669 nan 8.190 nan 0.000 0.447 62 T N -3.154 111.476 114.554 0.127 0.000 2.881 62 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 62 T C 1.728 176.526 174.700 0.164 0.000 1.068 62 T CA 1.923 64.126 62.100 0.171 0.000 1.131 62 T CB -0.613 68.454 68.868 0.331 0.000 0.871 62 T HN 0.473 nan 8.240 nan 0.000 0.479 63 T N 1.453 116.048 114.554 0.069 0.000 2.770 63 T HA 0.188 4.538 4.350 -0.000 0.000 0.263 63 T C 0.584 175.340 174.700 0.092 0.000 1.039 63 T CA 0.403 62.519 62.100 0.025 0.000 1.142 63 T CB -0.432 68.358 68.868 -0.129 0.000 0.868 63 T HN 0.277 nan 8.240 nan 0.000 0.435 69 Q N 0.423 120.231 119.800 0.013 0.000 2.541 69 Q HA -0.073 4.267 4.340 -0.000 0.000 0.215 69 Q C 2.092 177.796 176.000 -0.492 0.000 0.977 69 Q CA 1.611 57.183 55.803 -0.384 0.000 0.934 69 Q CB -0.131 28.048 28.738 -0.931 0.000 0.988 69 Q HN 1.129 nan 8.270 nan 0.000 0.521 70 C N -1.556 117.626 119.300 -0.198 0.000 2.422 70 C HA -0.038 4.422 4.460 -0.000 0.000 0.286 70 C C 1.598 176.201 174.990 -0.644 0.000 1.412 70 C CA -0.196 58.596 59.018 -0.378 0.000 1.786 70 C CB -1.301 26.212 27.740 -0.377 0.000 1.835 70 C HN 0.280 nan 8.230 nan 0.000 0.533 71 F N 2.010 121.908 119.950 -0.086 0.000 2.765 71 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 71 F C 1.561 177.352 175.800 -0.015 0.000 1.111 71 F CA -0.016 57.987 58.000 0.007 0.000 1.359 71 F CB -0.417 38.634 39.000 0.084 0.000 1.097 71 F HN 0.045 nan 8.300 nan 0.000 0.577 72 S N 0.840 116.560 115.700 0.035 0.000 2.572 72 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 72 S C 0.472 175.115 174.600 0.072 0.000 1.341 72 S CA -0.623 57.574 58.200 -0.005 0.000 1.043 72 S CB 0.664 63.814 63.200 -0.083 0.000 0.887 72 S HN 0.257 nan 8.310 nan 0.000 0.516 73 R N 2.000 122.506 120.500 0.009 0.000 2.216 73 R HA 0.180 4.520 4.340 -0.000 0.000 0.332 73 R C -1.589 174.674 176.300 -0.062 0.000 1.056 73 R CA -0.202 55.916 56.100 0.030 0.000 0.901 73 R CB 0.120 30.431 30.300 0.019 0.000 1.039 73 R HN 0.570 nan 8.270 nan 0.000 0.456 74 Y N 6.286 126.551 120.300 -0.058 0.000 2.341 74 Y HA 0.298 4.848 4.550 -0.000 0.000 0.340 74 Y C -1.748 174.101 175.900 -0.086 0.000 0.997 74 Y CA -2.304 55.743 58.100 -0.088 0.000 1.149 74 Y CB 1.338 39.744 38.460 -0.089 0.000 1.171 74 Y HN 0.602 nan 8.280 nan 0.000 0.494 75 P HA -0.039 nan 4.420 nan 0.000 0.268 75 P C 0.342 177.650 177.300 0.014 0.000 1.208 75 P CA 0.169 63.269 63.100 0.000 0.000 0.777 75 P CB 0.912 32.621 31.700 0.015 0.000 0.875 76 D N 0.664 121.106 120.400 0.071 0.000 2.157 76 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 76 D C 1.615 177.957 176.300 0.070 0.000 1.004 76 D CA 1.573 55.613 54.000 0.066 0.000 0.854 76 D CB -0.627 40.218 40.800 0.076 0.000 0.936 76 D HN 0.627 nan 8.370 nan 0.000 0.446 77 H N -0.602 118.485 119.070 0.028 0.000 2.545 77 H HA 0.027 4.583 4.556 -0.000 0.000 0.282 77 H C 1.253 176.632 175.328 0.085 0.000 1.020 77 H CA 0.675 56.747 56.048 0.039 0.000 1.243 77 H CB -0.328 29.449 29.762 0.025 0.000 1.377 77 H HN 0.241 nan 8.280 nan 0.000 0.581 78 M N 0.380 119.781 119.600 -0.332 0.000 2.346 78 M HA 0.137 4.617 4.480 -0.000 0.000 0.280 78 M C 1.154 177.491 176.300 0.062 0.000 1.075 78 M CA -0.250 54.984 55.300 -0.109 0.000 0.989 78 M CB 0.679 33.119 32.600 -0.266 0.000 1.447 78 M HN -0.076 nan 8.290 nan 0.000 0.511 79 K N 1.314 121.702 120.400 -0.020 0.000 2.211 79 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 79 K C 1.767 178.249 176.600 -0.197 0.000 1.047 79 K CA 1.198 57.435 56.287 -0.083 0.000 0.935 79 K CB -0.363 32.097 32.500 -0.065 0.000 0.728 79 K HN 0.556 nan 8.250 nan 0.000 0.452 80 R N 0.191 120.535 120.500 -0.260 0.000 2.316 80 R HA -0.025 4.315 4.340 -0.000 0.000 0.202 80 R C 0.976 176.971 176.300 -0.508 0.000 1.029 80 R CA 1.017 56.885 56.100 -0.387 0.000 1.018 80 R CB -0.245 29.804 30.300 -0.419 0.000 0.888 80 R HN 0.265 nan 8.270 nan 0.000 0.471 81 H N -0.178 118.774 119.070 -0.197 0.000 2.586 81 H HA 0.089 4.645 4.556 -0.000 0.000 0.273 81 H C -0.313 174.807 175.328 -0.346 0.000 0.997 81 H CA -0.222 55.698 56.048 -0.213 0.000 1.177 81 H CB 0.328 29.926 29.762 -0.273 0.000 1.471 81 H HN 0.196 nan 8.280 nan 0.000 0.538 82 D N 1.176 121.245 120.400 -0.552 0.000 2.508 82 D HA -0.069 4.571 4.640 -0.000 0.000 0.224 82 D C 1.120 177.203 176.300 -0.362 0.000 1.171 82 D CA -0.419 53.073 54.000 -0.846 0.000 1.006 82 D CB -0.555 39.602 40.800 -1.072 0.000 1.073 82 D HN 0.117 nan 8.370 nan 0.000 0.513 83 F N 2.922 122.633 119.950 -0.399 0.000 2.126 83 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 83 F C 1.187 176.782 175.800 -0.341 0.000 1.096 83 F CA 1.481 59.240 58.000 -0.402 0.000 1.255 83 F CB -0.219 38.450 39.000 -0.552 0.000 0.997 83 F HN 0.202 nan 8.300 nan 0.000 0.479 84 F N 1.046 120.857 119.950 -0.232 0.000 2.102 84 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 84 F C 2.372 178.013 175.800 -0.265 0.000 1.105 84 F CA 1.695 59.531 58.000 -0.273 0.000 1.239 84 F CB -0.898 38.050 39.000 -0.086 0.000 0.991 84 F HN -0.146 nan 8.300 nan 0.000 0.474 85 K N 0.145 120.441 120.400 -0.172 0.000 2.155 85 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 85 K C 2.244 178.778 176.600 -0.111 0.000 1.052 85 K CA 1.436 57.575 56.287 -0.247 0.000 0.948 85 K CB -0.431 31.844 32.500 -0.374 0.000 0.728 85 K HN 0.310 nan 8.250 nan 0.000 0.448 86 S N 0.935 116.501 115.700 -0.223 0.000 2.442 86 S HA -0.070 4.400 4.470 -0.000 0.000 0.236 86 S C 2.071 176.554 174.600 -0.195 0.000 1.007 86 S CA 0.895 58.977 58.200 -0.196 0.000 0.965 86 S CB -0.114 62.946 63.200 -0.233 0.000 0.773 86 S HN 0.265 nan 8.310 nan 0.000 0.504 87 A N 0.961 123.610 122.820 -0.285 0.000 2.206 87 A HA 0.380 4.700 4.320 -0.000 0.000 0.211 87 A C 0.978 178.575 177.584 0.022 0.000 1.158 87 A CA 0.250 52.186 52.037 -0.169 0.000 0.761 87 A CB -0.335 18.522 19.000 -0.238 0.000 0.801 87 A HN 0.498 nan 8.150 nan 0.000 0.473 88 M N -0.229 119.426 119.600 0.092 0.000 2.342 88 M HA 0.267 4.747 4.480 -0.000 0.000 0.332 88 M C -1.772 174.586 176.300 0.096 0.000 1.166 88 M CA -2.518 52.909 55.300 0.210 0.000 1.086 88 M CB 0.435 33.315 32.600 0.467 0.000 1.541 88 M HN -0.065 nan 8.290 nan 0.000 0.462 89 P HA 0.039 nan 4.420 nan 0.000 0.240 89 P C 0.599 177.999 177.300 0.167 0.000 1.190 89 P CA 0.907 64.098 63.100 0.151 0.000 0.781 89 P CB 0.252 31.939 31.700 -0.021 0.000 0.931 90 E N 0.072 120.328 120.200 0.094 0.000 2.208 90 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 90 E C 1.072 177.714 176.600 0.071 0.000 0.988 90 E CA 0.642 57.086 56.400 0.074 0.000 0.828 90 E CB -0.253 29.478 29.700 0.052 0.000 0.763 90 E HN 0.252 nan 8.360 nan 0.000 0.478 91 G N 0.213 109.059 108.800 0.076 0.000 2.610 91 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.304 91 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.304 91 G C -1.033 173.919 174.900 0.087 0.000 1.309 91 G CA -0.404 44.700 45.100 0.006 0.000 0.906 91 G HN 0.219 nan 8.290 nan 0.000 0.521 92 Y N -3.064 117.312 120.300 0.127 0.000 2.609 92 Y HA 0.780 5.330 4.550 -0.000 0.000 0.342 92 Y C -0.041 175.963 175.900 0.174 0.000 1.058 92 Y CA -1.627 56.579 58.100 0.178 0.000 1.055 92 Y CB 1.225 39.861 38.460 0.294 0.000 1.292 92 Y HN 0.671 nan 8.280 nan 0.000 0.476 93 V N 2.487 122.627 119.914 0.376 0.000 2.439 93 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 93 V C -0.470 175.859 176.094 0.392 0.000 1.039 93 V CA -0.464 62.006 62.300 0.284 0.000 0.913 93 V CB 1.145 33.083 31.823 0.192 0.000 0.983 93 V HN 0.842 nan 8.190 nan 0.000 0.460 94 Q N 3.752 123.769 119.800 0.361 0.000 2.331 94 Q HA 0.529 4.869 4.340 -0.000 0.000 0.267 94 Q C -0.996 175.139 176.000 0.225 0.000 1.006 94 Q CA -0.517 55.495 55.803 0.348 0.000 0.818 94 Q CB 1.799 30.805 28.738 0.446 0.000 1.276 94 Q HN 0.800 nan 8.270 nan 0.000 0.450 95 E N 3.214 123.524 120.200 0.183 0.000 2.210 95 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 95 E C -1.124 175.552 176.600 0.127 0.000 0.883 95 E CA -0.713 55.768 56.400 0.134 0.000 0.761 95 E CB 2.013 31.777 29.700 0.106 0.000 1.156 95 E HN 0.451 nan 8.360 nan 0.000 0.412 96 R N 1.086 121.649 120.500 0.105 0.000 2.837 96 R HA 0.527 4.867 4.340 -0.000 0.000 0.271 96 R C -0.926 175.400 176.300 0.043 0.000 0.993 96 R CA -0.885 55.261 56.100 0.076 0.000 0.931 96 R CB 2.287 32.623 30.300 0.061 0.000 1.206 96 R HN 0.355 nan 8.270 nan 0.000 0.474 97 T N 2.434 117.000 114.554 0.021 0.000 2.771 97 T HA 0.489 4.839 4.350 -0.000 0.000 0.281 97 T C 0.016 174.631 174.700 -0.142 0.000 0.982 97 T CA -0.445 61.643 62.100 -0.020 0.000 0.978 97 T CB 0.690 69.547 68.868 -0.017 0.000 0.930 97 T HN 0.289 nan 8.240 nan 0.000 0.447 98 I N 2.613 123.055 120.570 -0.213 0.000 2.362 98 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 98 I C 0.047 175.887 176.117 -0.463 0.000 0.994 98 I CA -0.557 60.421 61.300 -0.537 0.000 1.158 98 I CB 1.643 39.212 38.000 -0.717 0.000 1.315 98 I HN 0.493 nan 8.210 nan 0.000 0.451 99 S N 6.295 121.723 115.700 -0.452 0.000 2.498 99 S HA 0.509 4.979 4.470 -0.000 0.000 0.324 99 S C -0.474 173.906 174.600 -0.367 0.000 1.071 99 S CA -0.496 57.524 58.200 -0.301 0.000 1.113 99 S CB 0.335 63.436 63.200 -0.165 0.000 0.976 99 S HN 0.248 nan 8.310 nan 0.000 0.462 100 F N 2.576 122.422 119.950 -0.174 0.000 2.438 100 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 100 F C 0.777 176.521 175.800 -0.093 0.000 1.099 100 F CA -0.814 57.127 58.000 -0.100 0.000 1.185 100 F CB 0.620 39.584 39.000 -0.060 0.000 1.115 100 F HN 0.308 nan 8.300 nan 0.000 0.526 101 K N 3.737 124.185 120.400 0.079 0.000 2.447 101 K HA -0.015 4.305 4.320 -0.000 0.000 0.281 101 K C 0.097 176.719 176.600 0.036 0.000 1.031 101 K CA 0.448 56.752 56.287 0.028 0.000 1.019 101 K CB -0.071 32.442 32.500 0.022 0.000 0.918 101 K HN 0.652 nan 8.250 nan 0.000 0.476 102 D N 2.081 122.481 120.400 -0.001 0.000 2.907 102 D HA -0.205 4.435 4.640 -0.000 0.000 0.226 102 D C -0.532 175.756 176.300 -0.020 0.000 1.141 102 D CA 1.325 55.319 54.000 -0.010 0.000 0.779 102 D CB -0.616 40.185 40.800 0.003 0.000 1.095 102 D HN 0.724 nan 8.370 nan 0.000 0.430 103 D N -2.124 118.245 120.400 -0.051 0.000 2.970 103 D HA 0.497 5.137 4.640 -0.000 0.000 0.344 103 D C 0.548 176.645 176.300 -0.338 0.000 1.365 103 D CA 0.276 54.206 54.000 -0.118 0.000 0.910 103 D CB 0.549 41.346 40.800 -0.005 0.000 1.445 103 D HN 0.004 nan 8.370 nan 0.000 0.532 104 G N -0.695 107.556 108.800 -0.915 0.000 2.553 104 G HA2 0.476 4.436 3.960 -0.000 0.000 0.278 104 G HA3 0.476 4.436 3.960 -0.000 0.000 0.278 104 G C -0.393 173.918 174.900 -0.981 0.000 1.349 104 G CA -0.170 44.018 45.100 -1.521 0.000 1.037 104 G HN 0.669 nan 8.290 nan 0.000 0.508 105 N N -2.900 115.430 118.700 -0.617 0.000 2.284 105 N HA 0.483 5.223 4.740 -0.000 0.000 0.289 105 N C -1.785 173.926 175.510 0.336 0.000 1.179 105 N CA -0.850 52.162 53.050 -0.063 0.000 0.774 105 N CB 1.541 39.980 38.487 -0.080 0.000 1.548 105 N HN 0.334 nan 8.380 nan 0.000 0.473 106 Y N 0.013 120.485 120.300 0.287 0.000 2.387 106 Y HA 0.527 5.077 4.550 -0.000 0.000 0.330 106 Y C 0.057 176.000 175.900 0.073 0.000 1.133 106 Y CA -1.032 57.205 58.100 0.229 0.000 1.152 106 Y CB 1.567 40.153 38.460 0.211 0.000 1.215 106 Y HN 0.440 nan 8.280 nan 0.000 0.466 107 K N 1.432 121.970 120.400 0.229 0.000 2.376 107 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 107 K C -0.765 175.886 176.600 0.085 0.000 0.939 107 K CA -0.655 55.700 56.287 0.115 0.000 0.809 107 K CB 1.687 34.233 32.500 0.076 0.000 1.121 107 K HN 0.779 nan 8.250 nan 0.000 0.425 108 T N -0.148 114.450 114.554 0.072 0.000 2.908 108 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 108 T C -0.662 174.078 174.700 0.067 0.000 1.034 108 T CA -1.034 61.098 62.100 0.054 0.000 1.010 108 T CB 1.906 70.808 68.868 0.057 0.000 1.068 108 T HN 0.552 nan 8.240 nan 0.000 0.481 109 R N 0.990 121.526 120.500 0.060 0.000 2.514 109 R HA 0.690 5.030 4.340 -0.000 0.000 0.296 109 R C -1.623 174.726 176.300 0.083 0.000 1.012 109 R CA -0.609 55.538 56.100 0.077 0.000 0.897 109 R CB 1.478 31.815 30.300 0.062 0.000 1.184 109 R HN 1.016 nan 8.270 nan 0.000 0.440 110 A N 3.721 126.610 122.820 0.116 0.000 2.435 110 A HA 0.534 4.854 4.320 -0.000 0.000 0.304 110 A C -1.194 176.457 177.584 0.111 0.000 1.064 110 A CA -0.781 51.325 52.037 0.115 0.000 0.727 110 A CB 1.689 20.777 19.000 0.147 0.000 1.284 110 A HN 0.773 nan 8.150 nan 0.000 0.415 111 E N 0.737 120.978 120.200 0.069 0.000 2.158 111 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 111 E C -1.365 175.210 176.600 -0.043 0.000 0.911 111 E CA -0.715 55.700 56.400 0.024 0.000 0.767 111 E CB 2.244 31.959 29.700 0.025 0.000 1.120 111 E HN 0.310 nan 8.360 nan 0.000 0.405 112 V N 4.473 124.267 119.914 -0.199 0.000 2.378 112 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 112 V C -0.187 175.713 176.094 -0.324 0.000 1.016 112 V CA -0.528 61.589 62.300 -0.307 0.000 0.840 112 V CB 0.777 32.228 31.823 -0.620 0.000 0.994 112 V HN 0.682 nan 8.190 nan 0.000 0.431 113 K N 3.323 123.617 120.400 -0.176 0.000 2.578 113 K HA 0.612 4.932 4.320 -0.000 0.000 0.287 113 K C -1.512 175.030 176.600 -0.097 0.000 1.010 113 K CA -0.931 55.305 56.287 -0.085 0.000 0.889 113 K CB 1.570 34.064 32.500 -0.010 0.000 1.514 113 K HN 0.188 nan 8.250 nan 0.000 0.424 114 F N 1.159 121.104 119.950 -0.010 0.000 2.399 114 F HA 0.242 4.768 4.527 -0.000 0.000 0.342 114 F C 0.285 176.080 175.800 -0.009 0.000 1.106 114 F CA 0.383 58.375 58.000 -0.013 0.000 1.196 114 F CB 1.376 40.351 39.000 -0.041 0.000 1.163 114 F HN 0.652 nan 8.300 nan 0.000 0.547 115 E N 2.464 122.754 120.200 0.149 0.000 2.316 115 E HA 0.486 4.836 4.350 -0.000 0.000 0.254 115 E C 0.336 176.998 176.600 0.104 0.000 0.902 115 E CA -0.026 56.434 56.400 0.099 0.000 0.801 115 E CB 0.718 30.447 29.700 0.048 0.000 1.270 115 E HN 0.815 nan 8.360 nan 0.000 0.414 116 G N 4.412 113.270 108.800 0.097 0.000 2.574 116 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.286 116 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.286 116 G C 0.409 175.394 174.900 0.141 0.000 1.212 116 G CA 0.339 45.486 45.100 0.077 0.000 0.979 116 G HN 0.642 nan 8.290 nan 0.000 0.557 117 D N 1.202 121.675 120.400 0.122 0.000 2.328 117 D HA 0.259 4.899 4.640 -0.000 0.000 0.221 117 D C 0.912 177.382 176.300 0.283 0.000 1.072 117 D CA 0.913 55.019 54.000 0.178 0.000 0.850 117 D CB 0.132 40.974 40.800 0.070 0.000 0.922 117 D HN 0.330 nan 8.370 nan 0.000 0.516 118 T N 1.403 116.069 114.554 0.187 0.000 2.837 118 T HA 0.229 4.579 4.350 -0.000 0.000 0.285 118 T C -0.010 174.609 174.700 -0.135 0.000 0.984 118 T CA -0.622 61.508 62.100 0.051 0.000 1.049 118 T CB 1.984 70.862 68.868 0.016 0.000 0.947 118 T HN -0.084 nan 8.240 nan 0.000 0.472 119 L N 5.154 126.191 121.223 -0.309 0.000 2.281 119 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 119 L C -0.970 175.808 176.870 -0.153 0.000 1.074 119 L CA -0.195 54.348 54.840 -0.496 0.000 0.817 119 L CB 0.540 42.409 42.059 -0.317 0.000 1.168 119 L HN 0.393 nan 8.230 nan 0.000 0.434 120 V N 5.398 125.232 119.914 -0.134 0.000 2.540 120 V HA 0.386 4.506 4.120 -0.000 0.000 0.302 120 V C -0.166 175.918 176.094 -0.016 0.000 1.035 120 V CA -0.865 61.410 62.300 -0.041 0.000 0.873 120 V CB 1.925 33.732 31.823 -0.026 0.000 0.992 120 V HN 0.782 nan 8.190 nan 0.000 0.428 121 N N 4.403 123.130 118.700 0.045 0.000 2.518 121 N HA 0.403 5.143 4.740 -0.000 0.000 0.254 121 N C -0.648 174.924 175.510 0.104 0.000 0.979 121 N CA -0.470 52.630 53.050 0.083 0.000 0.930 121 N CB 0.954 39.537 38.487 0.161 0.000 1.152 121 N HN 0.598 nan 8.380 nan 0.000 0.505 122 R N 3.355 123.901 120.500 0.076 0.000 2.387 122 R HA 0.565 4.905 4.340 -0.000 0.000 0.314 122 R C -0.523 175.826 176.300 0.082 0.000 0.958 122 R CA -0.636 55.510 56.100 0.077 0.000 0.846 122 R CB 1.302 31.631 30.300 0.048 0.000 1.147 122 R HN 0.493 nan 8.270 nan 0.000 0.447 123 I N 1.745 122.368 120.570 0.088 0.000 2.689 123 I HA 0.288 4.457 4.170 -0.000 0.000 0.299 123 I C -0.596 175.533 176.117 0.021 0.000 1.059 123 I CA -0.799 60.544 61.300 0.073 0.000 1.055 123 I CB 2.504 40.566 38.000 0.102 0.000 1.243 123 I HN 0.452 nan 8.210 nan 0.000 0.425 124 E N 5.637 125.838 120.200 0.001 0.000 2.210 124 E HA 0.712 5.062 4.350 -0.000 0.000 0.266 124 E C -1.262 175.304 176.600 -0.057 0.000 0.883 124 E CA -0.668 55.706 56.400 -0.042 0.000 0.761 124 E CB 2.880 32.567 29.700 -0.023 0.000 1.156 124 E HN 0.389 nan 8.360 nan 0.000 0.412 125 L N 2.308 123.458 121.223 -0.122 0.000 2.381 125 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 125 L C -1.510 175.293 176.870 -0.111 0.000 0.997 125 L CA -0.871 53.891 54.840 -0.130 0.000 0.818 125 L CB 1.558 43.472 42.059 -0.241 0.000 1.310 125 L HN 0.430 nan 8.230 nan 0.000 0.416 126 K N 2.823 123.209 120.400 -0.023 0.000 2.507 126 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 126 K C -0.948 175.749 176.600 0.161 0.000 0.943 126 K CA -0.332 55.979 56.287 0.040 0.000 0.808 126 K CB 2.004 34.531 32.500 0.044 0.000 1.142 126 K HN 0.680 nan 8.250 nan 0.000 0.426 127 G N 4.275 113.216 108.800 0.235 0.000 2.452 127 G HA2 0.719 4.679 3.960 -0.000 0.000 0.324 127 G HA3 0.719 4.679 3.960 -0.000 0.000 0.324 127 G C -0.929 174.247 174.900 0.460 0.000 1.214 127 G CA -0.844 44.586 45.100 0.550 0.000 0.947 127 G HN 0.747 nan 8.290 nan 0.000 0.478 128 I N -1.613 119.226 120.570 0.450 0.000 2.994 128 I HA 0.691 4.861 4.170 -0.000 0.000 0.306 128 I C -0.604 175.559 176.117 0.078 0.000 1.195 128 I CA -0.985 60.465 61.300 0.250 0.000 1.001 128 I CB 2.736 40.806 38.000 0.117 0.000 1.244 128 I HN 0.462 nan 8.210 nan 0.000 0.437 129 D N 1.440 121.877 120.400 0.061 0.000 3.068 129 D HA -0.187 4.452 4.640 -0.000 0.000 0.218 129 D C -0.613 175.593 176.300 -0.156 0.000 1.145 129 D CA 1.144 55.108 54.000 -0.060 0.000 0.896 129 D CB -1.258 39.467 40.800 -0.125 0.000 1.105 129 D HN 0.468 nan 8.370 nan 0.000 0.423 130 F N 0.962 120.925 119.950 0.022 0.000 2.429 130 F HA 0.212 4.739 4.527 -0.000 0.000 0.348 130 F C 1.660 177.456 175.800 -0.007 0.000 1.109 130 F CA -0.037 57.956 58.000 -0.011 0.000 1.232 130 F CB 0.656 39.640 39.000 -0.026 0.000 1.157 130 F HN -0.400 nan 8.300 nan 0.000 0.564 131 K N 2.683 123.172 120.400 0.149 0.000 2.322 131 K HA 0.053 4.373 4.320 -0.000 0.000 0.283 131 K C 0.838 177.491 176.600 0.090 0.000 1.042 131 K CA -0.203 56.137 56.287 0.087 0.000 0.958 131 K CB 0.812 33.341 32.500 0.048 0.000 0.984 131 K HN 0.691 nan 8.250 nan 0.000 0.473 132 E N 1.285 121.526 120.200 0.069 0.000 2.153 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 132 E C 0.262 176.882 176.600 0.034 0.000 0.988 132 E CA 1.217 57.651 56.400 0.057 0.000 0.811 132 E CB 0.125 29.857 29.700 0.053 0.000 0.746 132 E HN 0.487 nan 8.360 nan 0.000 0.466 133 D N -0.221 120.196 120.400 0.029 0.000 2.593 133 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 133 D C 0.113 176.422 176.300 0.015 0.000 1.257 133 D CA -0.112 53.899 54.000 0.018 0.000 0.828 133 D CB 0.349 41.158 40.800 0.015 0.000 1.049 133 D HN 0.079 nan 8.370 nan 0.000 0.490 134 G N -0.295 108.517 108.800 0.019 0.000 2.611 134 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.273 134 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.273 134 G C 1.153 176.042 174.900 -0.018 0.000 1.305 134 G CA -0.385 44.722 45.100 0.012 0.000 1.010 134 G HN 0.109 nan 8.290 nan 0.000 0.509 135 N N -0.871 117.811 118.700 -0.029 0.000 2.289 135 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 135 N C 2.058 177.469 175.510 -0.164 0.000 1.016 135 N CA 0.773 53.786 53.050 -0.062 0.000 0.872 135 N CB -0.109 38.361 38.487 -0.029 0.000 0.973 135 N HN 0.377 nan 8.380 nan 0.000 0.433 136 I N 0.353 120.793 120.570 -0.217 0.000 2.368 136 I HA -0.043 4.127 4.170 -0.000 0.000 0.238 136 I C 2.124 177.990 176.117 -0.420 0.000 1.076 136 I CA 0.590 61.634 61.300 -0.427 0.000 1.397 136 I CB -0.399 37.240 38.000 -0.602 0.000 1.141 136 I HN -0.016 nan 8.210 nan 0.000 0.430 137 L N 0.211 121.288 121.223 -0.244 0.000 2.291 137 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 137 L C 2.087 178.962 176.870 0.007 0.000 1.120 137 L CA 1.051 55.800 54.840 -0.152 0.000 0.799 137 L CB -0.816 41.202 42.059 -0.068 0.000 0.925 137 L HN 0.405 nan 8.230 nan 0.000 0.446 138 G N -2.695 106.098 108.800 -0.012 0.000 2.985 138 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.209 138 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.209 138 G C 0.345 175.307 174.900 0.103 0.000 1.165 138 G CA -0.280 44.847 45.100 0.045 0.000 0.776 138 G HN 0.553 nan 8.290 nan 0.000 0.541 139 H N -0.310 118.698 119.070 -0.103 0.000 2.672 139 H HA -0.118 4.438 4.556 -0.000 0.000 0.325 139 H C 0.631 175.932 175.328 -0.045 0.000 1.158 139 H CA 1.112 57.108 56.048 -0.087 0.000 1.134 139 H CB -0.884 28.827 29.762 -0.086 0.000 1.553 139 H HN 0.477 nan 8.280 nan 0.000 0.419 140 K N 0.451 120.846 120.400 -0.007 0.000 2.372 140 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 140 K C 0.420 177.032 176.600 0.020 0.000 1.022 140 K CA -0.218 56.079 56.287 0.017 0.000 1.125 140 K CB 0.763 33.268 32.500 0.008 0.000 0.855 140 K HN 0.000 nan 8.250 nan 0.000 0.524 141 L N 2.032 123.255 121.223 0.001 0.000 2.371 141 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 141 L C 0.627 177.553 176.870 0.093 0.000 1.124 141 L CA 0.121 54.976 54.840 0.025 0.000 0.816 141 L CB 0.649 42.681 42.059 -0.044 0.000 1.129 141 L HN 0.030 nan 8.230 nan 0.000 0.448 142 E N 1.337 121.605 120.200 0.113 0.000 2.383 142 E HA -0.078 4.272 4.350 -0.000 0.000 0.264 142 E C -0.933 175.800 176.600 0.221 0.000 1.050 142 E CA -0.185 56.305 56.400 0.151 0.000 0.896 142 E CB 0.545 30.318 29.700 0.122 0.000 0.982 142 E HN 0.359 nan 8.360 nan 0.000 0.424 143 Y N 4.804 125.167 120.300 0.104 0.000 2.570 143 Y HA 0.032 4.582 4.550 -0.000 0.000 0.336 143 Y C -0.441 175.543 175.900 0.140 0.000 1.284 143 Y CA -0.169 58.007 58.100 0.127 0.000 1.761 143 Y CB -0.720 37.798 38.460 0.096 0.000 1.724 143 Y HN 0.470 nan 8.280 nan 0.000 0.455 144 N N 1.404 120.118 118.700 0.023 0.000 3.339 144 N HA 0.350 5.090 4.740 -0.000 0.000 0.275 144 N C -2.370 173.263 175.510 0.205 0.000 1.514 144 N CA -1.027 52.056 53.050 0.054 0.000 0.879 144 N CB 1.191 39.734 38.487 0.093 0.000 1.557 144 N HN 0.146 nan 8.380 nan 0.000 0.524 145 Y N -0.897 119.426 120.300 0.038 0.000 2.565 145 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 145 Y C -1.448 174.497 175.900 0.076 0.000 1.150 145 Y CA -0.690 57.470 58.100 0.100 0.000 1.055 145 Y CB 1.695 40.211 38.460 0.094 0.000 1.337 145 Y HN 0.658 nan 8.280 nan 0.000 0.457 146 N N 0.870 119.494 118.700 -0.127 0.000 2.563 146 N HA 0.450 5.190 4.740 -0.000 0.000 0.288 146 N C -1.165 174.208 175.510 -0.228 0.000 1.246 146 N CA -0.655 52.299 53.050 -0.161 0.000 0.946 146 N CB 1.648 39.954 38.487 -0.302 0.000 1.213 146 N HN 0.467 nan 8.380 nan 0.000 0.578 147 S N -0.271 115.249 115.700 -0.301 0.000 2.562 147 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 147 S C -0.759 173.507 174.600 -0.556 0.000 1.281 147 S CA -0.326 57.742 58.200 -0.222 0.000 1.045 147 S CB 0.197 63.349 63.200 -0.079 0.000 0.962 147 S HN 0.434 nan 8.310 nan 0.000 0.503 148 H N 0.493 119.593 119.070 0.051 0.000 2.961 148 H HA 0.405 4.961 4.556 -0.000 0.000 0.371 148 H C -0.826 174.495 175.328 -0.011 0.000 1.190 148 H CA -0.747 55.298 56.048 -0.004 0.000 1.138 148 H CB 1.166 30.898 29.762 -0.051 0.000 1.816 148 H HN 0.555 nan 8.280 nan 0.000 0.551 149 N N 0.653 119.400 118.700 0.078 0.000 2.408 149 N HA 0.412 5.152 4.740 -0.000 0.000 0.280 149 N C -1.244 174.192 175.510 -0.124 0.000 1.002 149 N CA -0.622 52.404 53.050 -0.041 0.000 0.907 149 N CB 2.169 40.486 38.487 -0.284 0.000 1.161 149 N HN 0.085 nan 8.380 nan 0.000 0.488 150 V N 3.577 123.360 119.914 -0.218 0.000 2.311 150 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 150 V C -0.797 175.195 176.094 -0.170 0.000 1.022 150 V CA -0.532 61.566 62.300 -0.336 0.000 0.830 150 V CB -0.366 31.146 31.823 -0.519 0.000 1.012 150 V HN 0.608 nan 8.190 nan 0.000 0.452 151 Y N 5.200 125.503 120.300 0.005 0.000 2.436 151 Y HA 0.368 4.918 4.550 -0.000 0.000 0.343 151 Y C 0.548 176.432 175.900 -0.028 0.000 1.008 151 Y CA -0.332 57.774 58.100 0.009 0.000 1.241 151 Y CB 0.651 39.108 38.460 -0.005 0.000 1.153 151 Y HN 0.381 nan 8.280 nan 0.000 0.521 152 I N 3.985 124.517 120.570 -0.064 0.000 2.385 152 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 152 I C 0.268 176.357 176.117 -0.046 0.000 0.988 152 I CA -0.440 60.796 61.300 -0.107 0.000 1.265 152 I CB 1.340 39.146 38.000 -0.324 0.000 1.388 152 I HN 0.555 nan 8.210 nan 0.000 0.480 153 T N 1.914 116.461 114.554 -0.012 0.000 2.893 153 T HA 0.770 5.120 4.350 -0.000 0.000 0.291 153 T C -0.153 174.526 174.700 -0.035 0.000 1.028 153 T CA -0.885 61.220 62.100 0.008 0.000 0.995 153 T CB 2.045 70.929 68.868 0.027 0.000 1.051 153 T HN 0.678 nan 8.240 nan 0.000 0.470 154 A N 1.607 124.419 122.820 -0.014 0.000 2.462 154 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 154 A C 0.214 177.766 177.584 -0.054 0.000 1.076 154 A CA -0.303 51.704 52.037 -0.051 0.000 0.773 154 A CB -0.109 18.889 19.000 -0.003 0.000 1.010 154 A HN 0.866 nan 8.150 nan 0.000 0.493 155 D N 1.777 122.123 120.400 -0.091 0.000 2.458 155 D HA 0.252 4.892 4.640 -0.000 0.000 0.258 155 D C 0.807 177.079 176.300 -0.046 0.000 1.134 155 D CA -0.262 53.701 54.000 -0.062 0.000 0.915 155 D CB 0.507 41.259 40.800 -0.080 0.000 1.028 155 D HN 0.552 nan 8.370 nan 0.000 0.508 156 K N 1.148 121.535 120.400 -0.021 0.000 2.097 156 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 156 K C 1.796 178.395 176.600 -0.002 0.000 1.049 156 K CA 1.099 57.382 56.287 -0.007 0.000 0.933 156 K CB 0.319 32.821 32.500 0.003 0.000 0.717 156 K HN 0.431 nan 8.250 nan 0.000 0.442 157 Q N 0.816 120.615 119.800 -0.002 0.000 2.096 157 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 157 Q C 1.147 177.150 176.000 0.005 0.000 0.982 157 Q CA 1.493 57.297 55.803 0.003 0.000 0.850 157 Q CB -0.029 28.711 28.738 0.003 0.000 0.901 157 Q HN 0.228 nan 8.270 nan 0.000 0.422 158 K N 0.301 120.700 120.400 -0.003 0.000 2.397 158 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 158 K C -0.056 176.549 176.600 0.008 0.000 1.022 158 K CA -0.004 56.285 56.287 0.004 0.000 1.141 158 K CB 0.308 32.806 32.500 -0.003 0.000 0.857 158 K HN 0.096 nan 8.250 nan 0.000 0.514 159 N N 0.608 119.312 118.700 0.007 0.000 2.735 159 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 159 N C -0.437 175.089 175.510 0.026 0.000 1.083 159 N CA 1.094 54.164 53.050 0.033 0.000 0.703 159 N CB -0.966 37.560 38.487 0.066 0.000 1.005 159 N HN 0.502 nan 8.380 nan 0.000 0.550 160 G N -1.274 107.450 108.800 -0.125 0.000 2.726 160 G HA2 0.655 4.615 3.960 -0.000 0.000 0.198 160 G HA3 0.655 4.615 3.960 -0.000 0.000 0.198 160 G C -0.771 173.766 174.900 -0.604 0.000 1.195 160 G CA -0.227 44.593 45.100 -0.467 0.000 0.951 160 G HN 0.685 nan 8.290 nan 0.000 0.532 161 I N -3.286 116.836 120.570 -0.747 0.000 3.174 161 I HA 0.911 5.081 4.170 -0.000 0.000 0.313 161 I C -0.766 175.190 176.117 -0.270 0.000 1.155 161 I CA -1.140 59.858 61.300 -0.503 0.000 0.977 161 I CB 2.270 39.869 38.000 -0.669 0.000 1.248 161 I HN 0.395 nan 8.210 nan 0.000 0.453 162 K N 1.020 121.339 120.400 -0.134 0.000 2.480 162 K HA 0.986 5.306 4.320 -0.000 0.000 0.258 162 K C -1.045 175.570 176.600 0.025 0.000 0.990 162 K CA -0.428 55.843 56.287 -0.027 0.000 0.857 162 K CB 2.105 34.611 32.500 0.012 0.000 1.384 162 K HN 1.139 nan 8.250 nan 0.000 0.446 163 A N 1.518 124.391 122.820 0.088 0.000 2.604 163 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 163 A C -1.614 176.026 177.584 0.093 0.000 1.067 163 A CA -0.867 51.256 52.037 0.144 0.000 0.683 163 A CB 1.320 20.462 19.000 0.236 0.000 1.281 163 A HN 0.890 nan 8.150 nan 0.000 0.407 164 N N 0.004 118.735 118.700 0.052 0.000 2.308 164 N HA 0.800 5.540 4.740 -0.000 0.000 0.283 164 N C -1.124 174.372 175.510 -0.024 0.000 1.105 164 N CA -0.396 52.482 53.050 -0.287 0.000 0.840 164 N CB 2.351 40.233 38.487 -1.008 0.000 1.633 164 N HN 1.018 nan 8.380 nan 0.000 0.476 165 F N -1.753 118.043 119.950 -0.257 0.000 2.741 165 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 165 F C -1.522 174.159 175.800 -0.197 0.000 1.149 165 F CA -1.058 56.841 58.000 -0.168 0.000 0.930 165 F CB 1.534 40.453 39.000 -0.136 0.000 1.312 165 F HN 0.220 nan 8.300 nan 0.000 0.450 166 K N 2.526 122.921 120.400 -0.010 0.000 2.274 166 K HA 0.561 4.881 4.320 -0.000 0.000 0.262 166 K C -1.153 175.340 176.600 -0.177 0.000 0.961 166 K CA -0.836 55.376 56.287 -0.126 0.000 0.833 166 K CB 2.075 34.536 32.500 -0.066 0.000 1.102 166 K HN 0.448 nan 8.250 nan 0.000 0.436 167 I N 3.184 123.525 120.570 -0.381 0.000 2.396 167 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 167 I C 0.322 176.189 176.117 -0.417 0.000 0.999 167 I CA -0.472 60.393 61.300 -0.726 0.000 1.310 167 I CB 1.168 38.710 38.000 -0.763 0.000 1.404 167 I HN 0.458 nan 8.210 nan 0.000 0.496 168 R N 5.437 125.855 120.500 -0.136 0.000 2.215 168 R HA 0.328 4.668 4.340 -0.000 0.000 0.336 168 R C -0.732 175.458 176.300 -0.182 0.000 0.996 168 R CA -0.623 55.431 56.100 -0.076 0.000 0.847 168 R CB 0.784 31.107 30.300 0.038 0.000 1.127 168 R HN 0.446 nan 8.270 nan 0.000 0.465 169 H N 2.240 121.307 119.070 -0.005 0.000 2.556 169 H HA 0.201 4.757 4.556 -0.000 0.000 0.310 169 H C -0.178 175.159 175.328 0.016 0.000 1.057 169 H CA -0.728 55.315 56.048 -0.008 0.000 1.264 169 H CB 0.945 30.749 29.762 0.069 0.000 1.404 169 H HN 0.362 nan 8.280 nan 0.000 0.462 170 N N 3.082 121.856 118.700 0.123 0.000 2.520 170 N HA 0.083 4.823 4.740 -0.000 0.000 0.273 170 N C 0.294 175.859 175.510 0.091 0.000 1.155 170 N CA -0.256 52.846 53.050 0.086 0.000 0.967 170 N CB 1.024 39.549 38.487 0.063 0.000 1.092 170 N HN 0.417 nan 8.380 nan 0.000 0.457 171 I N 1.224 121.837 120.570 0.071 0.000 2.577 171 I HA 0.152 4.322 4.170 -0.000 0.000 0.305 171 I C 1.572 177.720 176.117 0.052 0.000 0.986 171 I CA -0.467 60.868 61.300 0.059 0.000 1.189 171 I CB 1.172 39.203 38.000 0.050 0.000 1.355 171 I HN 0.547 nan 8.210 nan 0.000 0.476 172 E N 1.565 121.794 120.200 0.049 0.000 2.333 172 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 172 E C 0.480 177.103 176.600 0.037 0.000 1.007 172 E CA 1.112 57.540 56.400 0.047 0.000 0.845 172 E CB 0.092 29.821 29.700 0.047 0.000 0.766 172 E HN 0.634 nan 8.360 nan 0.000 0.507 173 D N -1.231 119.188 120.400 0.033 0.000 2.319 173 D HA 0.042 4.682 4.640 -0.000 0.000 0.230 173 D C 1.194 177.510 176.300 0.027 0.000 1.094 173 D CA 0.614 54.630 54.000 0.027 0.000 0.856 173 D CB 0.155 40.969 40.800 0.023 0.000 0.915 173 D HN 0.153 nan 8.370 nan 0.000 0.517 174 G N 0.002 108.820 108.800 0.031 0.000 2.205 174 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 174 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 174 G C 0.578 175.495 174.900 0.028 0.000 0.980 174 G CA 0.620 45.737 45.100 0.028 0.000 0.632 174 G HN 0.825 nan 8.290 nan 0.000 0.533 175 S N -1.165 114.553 115.700 0.030 0.000 2.652 175 S HA 0.773 5.243 4.470 -0.000 0.000 0.267 175 S C -0.008 174.616 174.600 0.040 0.000 1.201 175 S CA -0.022 58.196 58.200 0.031 0.000 0.996 175 S CB 2.340 65.558 63.200 0.030 0.000 1.054 175 S HN 1.121 nan 8.310 nan 0.000 0.561 176 V N 1.576 121.515 119.914 0.043 0.000 2.686 176 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 176 V C -0.900 175.236 176.094 0.070 0.000 1.065 176 V CA -0.615 61.718 62.300 0.054 0.000 0.894 176 V CB 1.638 33.481 31.823 0.034 0.000 1.004 176 V HN 0.942 nan 8.190 nan 0.000 0.424 177 Q N 4.175 124.043 119.800 0.114 0.000 2.314 177 Q HA 0.624 4.964 4.340 -0.000 0.000 0.259 177 Q C -1.374 174.718 176.000 0.154 0.000 0.951 177 Q CA -0.123 55.770 55.803 0.151 0.000 0.909 177 Q CB 1.454 30.314 28.738 0.202 0.000 1.236 177 Q HN 0.715 nan 8.270 nan 0.000 0.444 178 L N 2.682 123.960 121.223 0.091 0.000 2.334 178 L HA 0.791 5.131 4.340 -0.000 0.000 0.277 178 L C -0.323 176.541 176.870 -0.010 0.000 1.075 178 L CA -0.965 53.883 54.840 0.013 0.000 0.804 178 L CB 1.491 43.542 42.059 -0.013 0.000 1.174 178 L HN 0.791 nan 8.230 nan 0.000 0.438 179 A N 1.927 124.664 122.820 -0.138 0.000 2.363 179 A HA 0.342 4.662 4.320 -0.000 0.000 0.296 179 A C -0.932 176.522 177.584 -0.216 0.000 1.237 179 A CA -0.577 51.253 52.037 -0.344 0.000 0.773 179 A CB 0.631 19.341 19.000 -0.483 0.000 1.153 179 A HN 0.627 nan 8.150 nan 0.000 0.473 180 D N 1.658 121.917 120.400 -0.234 0.000 2.343 180 D HA 0.312 4.952 4.640 -0.000 0.000 0.255 180 D C -0.525 175.625 176.300 -0.249 0.000 1.187 180 D CA 0.634 54.531 54.000 -0.172 0.000 0.875 180 D CB 0.235 40.997 40.800 -0.063 0.000 1.136 180 D HN 0.540 nan 8.370 nan 0.000 0.469 181 H N 2.750 121.432 119.070 -0.647 0.000 2.488 181 H HA 0.310 4.866 4.556 -0.000 0.000 0.322 181 H C -0.752 174.135 175.328 -0.736 0.000 1.078 181 H CA -0.258 55.338 56.048 -0.753 0.000 1.260 181 H CB 0.507 29.357 29.762 -1.521 0.000 1.425 181 H HN 0.326 nan 8.280 nan 0.000 0.471 182 Y N 1.670 121.834 120.300 -0.227 0.000 2.335 182 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 182 Y C 0.144 176.018 175.900 -0.043 0.000 0.977 182 Y CA -0.497 57.537 58.100 -0.110 0.000 1.114 182 Y CB 1.583 39.991 38.460 -0.087 0.000 1.182 182 Y HN 0.550 nan 8.280 nan 0.000 0.463 183 Q N 3.444 123.309 119.800 0.108 0.000 2.394 183 Q HA 0.478 4.818 4.340 -0.000 0.000 0.273 183 Q C -1.643 174.433 176.000 0.126 0.000 1.089 183 Q CA -0.944 54.949 55.803 0.149 0.000 0.812 183 Q CB 2.463 31.343 28.738 0.237 0.000 1.353 183 Q HN 0.764 nan 8.270 nan 0.000 0.438 184 Q N 2.924 122.791 119.800 0.112 0.000 2.315 184 Q HA 0.473 4.813 4.340 -0.000 0.000 0.273 184 Q C -1.796 174.246 176.000 0.070 0.000 1.053 184 Q CA -0.661 55.177 55.803 0.058 0.000 0.817 184 Q CB 1.777 30.549 28.738 0.056 0.000 1.326 184 Q HN 0.694 nan 8.270 nan 0.000 0.423 185 N N 1.226 119.911 118.700 -0.024 0.000 2.284 185 N HA 0.608 5.348 4.740 -0.000 0.000 0.300 185 N C -1.752 173.750 175.510 -0.013 0.000 1.047 185 N CA -0.282 52.783 53.050 0.025 0.000 0.821 185 N CB 2.501 40.911 38.487 -0.128 0.000 1.337 185 N HN 0.517 nan 8.380 nan 0.000 0.482 186 T N 1.177 115.854 114.554 0.206 0.000 2.916 186 T HA 0.496 4.846 4.350 -0.000 0.000 0.298 186 T C -2.806 172.108 174.700 0.356 0.000 1.031 186 T CA -1.226 61.006 62.100 0.221 0.000 0.993 186 T CB 2.108 71.062 68.868 0.144 0.000 1.045 186 T HN 0.186 nan 8.240 nan 0.000 0.454 187 P HA 0.296 nan 4.420 nan 0.000 0.269 187 P C 0.422 177.834 177.300 0.186 0.000 1.209 187 P CA -0.208 63.056 63.100 0.274 0.000 0.776 187 P CB 0.667 32.482 31.700 0.192 0.000 0.876 188 I N 0.496 121.158 120.570 0.152 0.000 2.585 188 I HA 0.066 4.236 4.170 -0.000 0.000 0.254 188 I C 1.504 177.667 176.117 0.078 0.000 1.129 188 I CA 0.740 62.104 61.300 0.106 0.000 1.455 188 I CB -0.420 37.632 38.000 0.086 0.000 1.111 188 I HN 0.416 nan 8.210 nan 0.000 0.433 189 G N 0.700 109.543 108.800 0.071 0.000 2.535 189 G HA2 0.154 4.114 3.960 -0.000 0.000 0.303 189 G HA3 0.154 4.114 3.960 -0.000 0.000 0.303 189 G C -0.030 174.899 174.900 0.049 0.000 1.237 189 G CA -0.037 45.093 45.100 0.050 0.000 0.986 189 G HN 0.308 nan 8.290 nan 0.000 0.494 190 D N -1.397 119.024 120.400 0.036 0.000 2.346 190 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 190 D C 1.441 177.757 176.300 0.027 0.000 1.001 190 D CA 0.242 54.262 54.000 0.033 0.000 0.871 190 D CB -0.212 40.604 40.800 0.026 0.000 0.943 190 D HN 0.557 nan 8.370 nan 0.000 0.518 191 G N 0.662 109.475 108.800 0.020 0.000 2.636 191 G HA2 0.390 4.350 3.960 -0.000 0.000 0.246 191 G HA3 0.390 4.350 3.960 -0.000 0.000 0.246 191 G C -2.256 172.649 174.900 0.009 0.000 1.216 191 G CA -0.924 44.183 45.100 0.011 0.000 0.854 191 G HN 0.053 nan 8.290 nan 0.000 0.572 192 P HA 0.325 nan 4.420 nan 0.000 0.275 192 P C 0.005 177.296 177.300 -0.014 0.000 1.227 192 P CA -0.393 62.708 63.100 0.001 0.000 0.781 192 P CB 1.316 33.013 31.700 -0.006 0.000 0.906 193 V N 0.709 120.622 119.914 -0.000 0.000 3.166 193 V HA 0.538 4.658 4.120 -0.000 0.000 0.317 193 V C -0.415 175.675 176.094 -0.007 0.000 1.136 193 V CA -1.215 61.064 62.300 -0.036 0.000 1.035 193 V CB 1.270 33.074 31.823 -0.031 0.000 1.110 193 V HN 0.211 nan 8.190 nan 0.000 0.450 194 L N 2.023 123.224 121.223 -0.037 0.000 2.290 194 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 194 L C -0.494 176.428 176.870 0.087 0.000 1.078 194 L CA -0.207 54.622 54.840 -0.018 0.000 0.815 194 L CB 0.992 42.989 42.059 -0.102 0.000 1.162 194 L HN 0.477 nan 8.230 nan 0.000 0.435 195 L N 5.677 126.936 121.223 0.061 0.000 2.307 195 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 195 L C -2.083 174.836 176.870 0.082 0.000 1.023 195 L CA -1.701 53.181 54.840 0.070 0.000 0.810 195 L CB 1.746 43.829 42.059 0.040 0.000 1.231 195 L HN 0.419 nan 8.230 nan 0.000 0.423 196 P HA 0.317 nan 4.420 nan 0.000 0.283 196 P C -1.280 176.186 177.300 0.275 0.000 1.271 196 P CA -0.685 62.591 63.100 0.294 0.000 0.841 196 P CB 1.433 33.364 31.700 0.385 0.000 1.122 197 D N 0.378 120.983 120.400 0.343 0.000 2.358 197 D HA 0.128 4.768 4.640 -0.000 0.000 0.244 197 D C 0.237 176.636 176.300 0.165 0.000 1.163 197 D CA 0.174 54.261 54.000 0.146 0.000 0.945 197 D CB 0.017 40.839 40.800 0.037 0.000 1.152 197 D HN 0.224 nan 8.370 nan 0.000 0.451 198 N N 1.780 120.562 118.700 0.136 0.000 2.357 198 N HA 0.043 4.783 4.740 -0.000 0.000 0.257 198 N C 0.154 175.800 175.510 0.226 0.000 1.250 198 N CA 0.592 53.740 53.050 0.163 0.000 0.862 198 N CB 0.152 38.718 38.487 0.131 0.000 1.066 198 N HN 0.474 nan 8.380 nan 0.000 0.468 199 H N -0.698 118.423 119.070 0.086 0.000 2.917 199 H HA 0.397 4.953 4.556 -0.000 0.000 0.269 199 H C -1.353 174.014 175.328 0.066 0.000 1.488 199 H CA -0.864 55.209 56.048 0.043 0.000 1.173 199 H CB 0.686 30.389 29.762 -0.098 0.000 1.868 199 H HN 0.524 nan 8.280 nan 0.000 0.600 200 Y N -0.408 119.731 120.300 -0.268 0.000 2.588 200 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 200 Y C -1.812 173.905 175.900 -0.306 0.000 1.065 200 Y CA -1.424 56.364 58.100 -0.520 0.000 1.038 200 Y CB 1.570 39.356 38.460 -1.123 0.000 1.297 200 Y HN 0.505 nan 8.280 nan 0.000 0.467 201 L N 2.877 123.995 121.223 -0.175 0.000 2.282 201 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 201 L C 0.153 176.996 176.870 -0.046 0.000 1.033 201 L CA -0.934 53.785 54.840 -0.202 0.000 0.807 201 L CB 1.882 43.844 42.059 -0.162 0.000 1.209 201 L HN 0.833 nan 8.230 nan 0.000 0.423 202 S N 3.405 119.042 115.700 -0.105 0.000 2.416 202 S HA 0.188 4.658 4.470 -0.000 0.000 0.302 202 S C -0.173 174.395 174.600 -0.053 0.000 1.120 202 S CA -0.464 57.748 58.200 0.020 0.000 1.067 202 S CB -0.352 62.852 63.200 0.007 0.000 1.057 202 S HN 0.412 nan 8.310 nan 0.000 0.518 203 H N 3.949 123.020 119.070 0.002 0.000 2.467 203 H HA 0.396 4.952 4.556 -0.000 0.000 0.331 203 H C -0.123 175.260 175.328 0.092 0.000 1.120 203 H CA -0.360 55.711 56.048 0.038 0.000 1.270 203 H CB 1.253 31.029 29.762 0.024 0.000 1.466 203 H HN 0.642 nan 8.280 nan 0.000 0.504 204 Q N 1.197 121.133 119.800 0.227 0.000 2.397 204 Q HA 0.472 4.812 4.340 -0.000 0.000 0.275 204 Q C -1.145 174.988 176.000 0.222 0.000 1.090 204 Q CA -0.839 55.096 55.803 0.220 0.000 0.809 204 Q CB 2.764 31.620 28.738 0.197 0.000 1.362 204 Q HN 0.540 nan 8.270 nan 0.000 0.431 205 S N 0.522 116.353 115.700 0.219 0.000 2.546 205 S HA 0.816 5.286 4.470 -0.000 0.000 0.272 205 S C -1.593 173.079 174.600 0.120 0.000 1.140 205 S CA -0.784 57.483 58.200 0.111 0.000 0.920 205 S CB 1.852 65.006 63.200 -0.076 0.000 1.083 205 S HN 0.656 nan 8.310 nan 0.000 0.476 206 A N 2.889 125.743 122.820 0.057 0.000 2.374 206 A HA 0.821 5.141 4.320 -0.000 0.000 0.305 206 A C -1.117 176.457 177.584 -0.016 0.000 1.053 206 A CA -0.692 51.376 52.037 0.052 0.000 0.726 206 A CB 0.733 19.777 19.000 0.073 0.000 1.229 206 A HN 0.750 nan 8.150 nan 0.000 0.431 207 L N 2.259 123.433 121.223 -0.082 0.000 2.309 207 L HA 0.754 5.094 4.340 -0.000 0.000 0.282 207 L C 0.493 177.334 176.870 -0.047 0.000 1.036 207 L CA -0.424 54.289 54.840 -0.211 0.000 0.806 207 L CB 1.687 43.348 42.059 -0.664 0.000 1.220 207 L HN 0.901 nan 8.230 nan 0.000 0.429 208 S N 1.469 117.234 115.700 0.109 0.000 2.776 208 S HA 0.709 5.179 4.470 -0.000 0.000 0.292 208 S C -1.174 173.552 174.600 0.210 0.000 1.187 208 S CA -1.131 57.206 58.200 0.229 0.000 0.834 208 S CB 2.514 65.779 63.200 0.108 0.000 1.199 208 S HN 0.399 nan 8.310 nan 0.000 0.514 209 K N 0.768 121.238 120.400 0.116 0.000 2.385 209 K HA 0.484 4.804 4.320 -0.000 0.000 0.248 209 K C -1.812 174.900 176.600 0.187 0.000 0.955 209 K CA -0.493 55.840 56.287 0.078 0.000 0.816 209 K CB 1.896 34.367 32.500 -0.048 0.000 1.250 209 K HN 0.785 nan 8.250 nan 0.000 0.434 210 D N 3.428 124.047 120.400 0.365 0.000 2.380 210 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 210 D C -1.411 174.917 176.300 0.047 0.000 1.154 210 D CA -2.161 51.894 54.000 0.092 0.000 0.859 210 D CB 1.210 41.969 40.800 -0.068 0.000 1.045 210 D HN 0.076 nan 8.370 nan 0.000 0.495 211 P HA -0.145 nan 4.420 nan 0.000 0.220 211 P C 0.200 177.490 177.300 -0.016 0.000 1.144 211 P CA 1.047 64.155 63.100 0.014 0.000 0.800 211 P CB 0.255 31.960 31.700 0.008 0.000 0.772 212 N N -0.854 117.818 118.700 -0.047 0.000 2.336 212 N HA 0.002 4.742 4.740 -0.000 0.000 0.189 212 N C 0.371 175.815 175.510 -0.109 0.000 1.113 212 N CA -0.114 52.897 53.050 -0.065 0.000 0.858 212 N CB -0.033 38.417 38.487 -0.061 0.000 0.970 212 N HN 0.111 nan 8.380 nan 0.000 0.471 213 E N 1.271 121.358 120.200 -0.189 0.000 2.167 213 E HA 0.143 4.493 4.350 -0.000 0.000 0.284 213 E C 0.136 176.626 176.600 -0.183 0.000 1.016 213 E CA -0.059 56.153 56.400 -0.313 0.000 0.817 213 E CB 0.766 29.971 29.700 -0.825 0.000 1.080 213 E HN 0.009 nan 8.360 nan 0.000 0.397 214 K N 3.089 123.429 120.400 -0.100 0.000 2.314 214 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 214 K C 0.328 176.945 176.600 0.028 0.000 1.045 214 K CA 0.231 56.506 56.287 -0.019 0.000 0.988 214 K CB 0.311 32.802 32.500 -0.015 0.000 0.783 214 K HN 0.345 nan 8.250 nan 0.000 0.484 215 R N 1.329 121.840 120.500 0.018 0.000 2.637 215 R HA 0.062 4.402 4.340 -0.000 0.000 0.269 215 R C -0.223 176.221 176.300 0.241 0.000 1.089 215 R CA -0.610 55.550 56.100 0.100 0.000 1.177 215 R CB 0.289 30.637 30.300 0.079 0.000 1.091 215 R HN -0.074 nan 8.270 nan 0.000 0.540 216 D N 1.541 122.103 120.400 0.271 0.000 2.383 216 D HA 0.043 4.683 4.640 -0.000 0.000 0.252 216 D C -0.620 175.985 176.300 0.509 0.000 1.166 216 D CA 0.486 54.715 54.000 0.381 0.000 0.879 216 D CB 0.385 41.402 40.800 0.362 0.000 1.164 216 D HN 0.538 nan 8.370 nan 0.000 0.462 217 H N 1.524 120.632 119.070 0.063 0.000 2.981 217 H HA 0.489 5.045 4.556 -0.000 0.000 0.327 217 H C -1.693 173.035 175.328 -0.999 0.000 1.342 217 H CA -1.138 54.695 56.048 -0.358 0.000 1.123 217 H CB 0.734 30.402 29.762 -0.157 0.000 1.851 217 H HN 0.439 nan 8.280 nan 0.000 0.531 218 M N 2.171 121.168 119.600 -1.005 0.000 2.324 218 M HA 0.471 4.951 4.480 -0.000 0.000 0.288 218 M C -2.033 174.195 176.300 -0.119 0.000 1.097 218 M CA -0.759 54.140 55.300 -0.668 0.000 0.928 218 M CB 2.157 34.328 32.600 -0.714 0.000 1.648 218 M HN 0.379 nan 8.290 nan 0.000 0.460 219 V N 4.992 124.895 119.914 -0.017 0.000 2.439 219 V HA 0.598 4.718 4.120 -0.000 0.000 0.282 219 V C -0.908 175.206 176.094 0.033 0.000 1.039 219 V CA -0.694 61.616 62.300 0.017 0.000 0.913 219 V CB 1.539 33.380 31.823 0.029 0.000 0.983 219 V HN 0.769 nan 8.190 nan 0.000 0.460 220 L N 6.156 127.406 121.223 0.045 0.000 2.409 220 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 220 L C -1.145 175.716 176.870 -0.015 0.000 0.980 220 L CA -0.409 54.464 54.840 0.056 0.000 0.826 220 L CB 1.690 43.887 42.059 0.230 0.000 1.268 220 L HN 0.611 nan 8.230 nan 0.000 0.407 221 L N 4.028 125.226 121.223 -0.040 0.000 2.322 221 L HA 0.764 5.104 4.340 -0.000 0.000 0.281 221 L C -0.713 176.093 176.870 -0.106 0.000 1.014 221 L CA 0.317 55.093 54.840 -0.105 0.000 0.815 221 L CB 1.904 43.922 42.059 -0.068 0.000 1.247 221 L HN 0.652 nan 8.230 nan 0.000 0.421 222 E N 3.757 123.829 120.200 -0.213 0.000 2.317 222 E HA 0.646 4.996 4.350 -0.000 0.000 0.270 222 E C -1.648 174.756 176.600 -0.328 0.000 0.885 222 E CA -0.459 55.864 56.400 -0.129 0.000 0.760 222 E CB 2.329 32.012 29.700 -0.028 0.000 1.227 222 E HN 0.441 nan 8.360 nan 0.000 0.434 223 F N 0.208 120.173 119.950 0.024 0.000 2.547 223 F HA 0.660 5.187 4.527 -0.000 0.000 0.316 223 F C -0.539 175.230 175.800 -0.051 0.000 1.121 223 F CA -0.798 57.205 58.000 0.005 0.000 0.911 223 F CB 2.243 41.252 39.000 0.014 0.000 1.179 223 F HN 0.269 nan 8.300 nan 0.000 0.443 224 V N 2.070 122.020 119.914 0.061 0.000 2.623 224 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 224 V C -0.724 175.287 176.094 -0.138 0.000 1.054 224 V CA -0.764 61.434 62.300 -0.171 0.000 0.882 224 V CB 2.228 33.817 31.823 -0.390 0.000 1.002 224 V HN 0.806 nan 8.190 nan 0.000 0.424 225 T N 1.401 115.838 114.554 -0.195 0.000 2.912 225 T HA 0.857 5.207 4.350 -0.000 0.000 0.299 225 T C -0.314 174.167 174.700 -0.365 0.000 1.052 225 T CA -0.362 61.603 62.100 -0.224 0.000 0.996 225 T CB 1.954 70.742 68.868 -0.134 0.000 1.070 225 T HN 1.107 nan 8.240 nan 0.000 0.465 226 A N 1.806 124.310 122.820 -0.527 0.000 2.340 226 A HA 0.932 5.252 4.320 -0.000 0.000 0.268 226 A C 0.465 177.722 177.584 -0.544 0.000 1.100 226 A CA -0.119 51.517 52.037 -0.669 0.000 0.803 226 A CB 0.009 18.211 19.000 -1.330 0.000 1.043 226 A HN 1.874 nan 8.150 nan 0.000 0.488 227 A N -0.307 122.126 122.820 -0.644 0.000 2.557 227 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 227 A C 0.551 177.790 177.584 -0.575 0.000 1.139 227 A CA 0.009 51.680 52.037 -0.609 0.000 0.665 227 A CB 0.083 18.630 19.000 -0.754 0.000 1.285 227 A HN 2.644 nan 8.150 nan 0.000 0.433 228 G N -1.312 107.355 108.800 -0.222 0.000 2.159 228 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.227 228 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.227 228 G C -0.123 174.834 174.900 0.095 0.000 0.986 228 G CA 0.293 45.453 45.100 0.100 0.000 0.651 228 G HN 1.063 nan 8.290 nan 0.000 0.523 229 I N 1.970 122.563 120.570 0.039 0.000 2.465 229 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 229 I C 0.703 176.931 176.117 0.186 0.000 1.014 229 I CA -0.407 60.926 61.300 0.056 0.000 1.093 229 I CB 2.112 40.057 38.000 -0.092 0.000 1.267 229 I HN 0.229 nan 8.210 nan 0.000 0.431 230 T N 0.000 114.628 114.554 0.123 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.140 62.100 0.067 0.000 1.349 230 T CB 0.000 68.879 68.868 0.017 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658