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 1duw_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPTDSGAPSA IVMFPVSAKP NPKGAAMKPA VFNHLAHEKK IANCETCHHT DATA SEQUENCE GDPVACSTCH TTEGKAEGNF VTLDRAMHAT NIAKRAKGNT PVSCVSCHEQ DATA SEQUENCE QTKERRECAG CHAIVTPKRD QAWCATCHNV TSSMTPEQMQ QGIKGKLPPD DATA SEQUENCE QNEALAAETV LNHKPVQPLT AMQGPYKVSI DALADKYEPS NFTHRRHMAS DATA SEQUENCE LMERIKGDKL AEAFHNKPET LCATCHHRSP LSATPPKCGS CHTKEIDPAN DATA SEQUENCE PNRPNLKAAY HLQCMGCHQG MNVGRPKNTD CTTCHKARP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.608 176.600 0.013 0.000 1.382 4 E CA 0.000 56.406 56.400 0.009 0.000 0.976 4 E CB 0.000 29.706 29.700 0.009 0.000 0.812 5 P HA 0.304 nan 4.420 nan 0.000 0.281 5 P C -0.409 176.904 177.300 0.021 0.000 1.264 5 P CA -0.430 62.678 63.100 0.013 0.000 0.824 5 P CB 1.074 32.779 31.700 0.008 0.000 1.092 6 T N -2.176 112.392 114.554 0.024 0.000 2.904 6 T HA 0.147 4.488 4.350 -0.015 0.000 0.290 6 T C 0.675 175.394 174.700 0.031 0.000 1.018 6 T CA -0.402 61.723 62.100 0.042 0.000 1.075 6 T CB 0.581 69.478 68.868 0.048 0.000 0.986 6 T HN 0.199 nan 8.240 nan 0.000 0.523 7 D N 1.025 121.454 120.400 0.047 0.000 2.117 7 D HA -0.101 4.530 4.640 -0.015 0.000 0.198 7 D C 2.439 178.759 176.300 0.033 0.000 0.982 7 D CA 1.814 55.837 54.000 0.039 0.000 0.828 7 D CB -0.565 40.264 40.800 0.049 0.000 0.967 7 D HN 0.745 nan 8.370 nan 0.000 0.464 8 S N -0.523 115.208 115.700 0.051 0.000 2.419 8 S HA -0.033 4.428 4.470 -0.015 0.000 0.235 8 S C 1.881 176.464 174.600 -0.028 0.000 1.019 8 S CA 1.685 59.903 58.200 0.031 0.000 0.982 8 S CB -0.212 63.038 63.200 0.083 0.000 0.789 8 S HN 0.377 nan 8.310 nan 0.000 0.490 9 G N 0.516 109.292 108.800 -0.040 0.000 2.176 9 G HA2 -0.082 3.869 3.960 -0.015 0.000 0.253 9 G HA3 -0.082 3.869 3.960 -0.015 0.000 0.253 9 G C 0.250 175.088 174.900 -0.103 0.000 0.979 9 G CA 0.156 45.222 45.100 -0.056 0.000 0.641 9 G HN 1.352 nan 8.290 nan 0.000 0.530 10 A N 0.525 123.227 122.820 -0.197 0.000 2.304 10 A HA 0.777 5.088 4.320 -0.015 0.000 0.271 10 A C -1.611 175.858 177.584 -0.191 0.000 1.091 10 A CA -0.907 50.949 52.037 -0.301 0.000 0.812 10 A CB 0.370 18.887 19.000 -0.806 0.000 1.056 10 A HN 0.172 nan 8.150 nan 0.000 0.489 11 P HA 0.144 nan 4.420 nan 0.000 0.269 11 P C 0.721 178.027 177.300 0.011 0.000 1.209 11 P CA 0.024 63.110 63.100 -0.023 0.000 0.776 11 P CB 0.692 32.401 31.700 0.017 0.000 0.876 12 S N 0.658 116.377 115.700 0.032 0.000 2.383 12 S HA 0.013 4.473 4.470 -0.015 0.000 0.229 12 S C 0.801 175.451 174.600 0.083 0.000 1.030 12 S CA 1.488 59.724 58.200 0.060 0.000 1.002 12 S CB -0.285 62.935 63.200 0.034 0.000 0.829 12 S HN 0.714 nan 8.310 nan 0.000 0.467 13 A N 0.210 123.074 122.820 0.073 0.000 2.486 13 A HA 0.757 5.068 4.320 -0.015 0.000 0.300 13 A C -1.175 176.469 177.584 0.100 0.000 1.048 13 A CA -0.655 51.423 52.037 0.068 0.000 0.696 13 A CB 1.111 20.123 19.000 0.019 0.000 1.278 13 A HN 0.261 nan 8.150 nan 0.000 0.405 14 I N 1.722 122.378 120.570 0.143 0.000 2.533 14 I HA 0.405 4.566 4.170 -0.015 0.000 0.290 14 I C -0.618 175.547 176.117 0.079 0.000 1.056 14 I CA -1.131 60.250 61.300 0.136 0.000 1.057 14 I CB 2.181 40.300 38.000 0.198 0.000 1.240 14 I HN 0.319 nan 8.210 nan 0.000 0.423 15 V N 6.394 126.332 119.914 0.040 0.000 2.498 15 V HA 0.350 4.461 4.120 -0.015 0.000 0.279 15 V C 0.227 176.206 176.094 -0.192 0.000 1.048 15 V CA -0.158 62.069 62.300 -0.121 0.000 0.967 15 V CB 1.110 32.833 31.823 -0.167 0.000 0.988 15 V HN 0.620 nan 8.190 nan 0.000 0.473 16 M N 5.574 124.999 119.600 -0.293 0.000 2.227 16 M HA 0.566 5.037 4.480 -0.015 0.000 0.335 16 M C -1.124 174.983 176.300 -0.322 0.000 1.053 16 M CA -0.028 55.164 55.300 -0.179 0.000 0.973 16 M CB 1.542 34.075 32.600 -0.111 0.000 1.623 16 M HN 0.408 nan 8.290 nan 0.000 0.434 17 F N 2.606 122.571 119.950 0.025 0.000 2.483 17 F HA 0.523 5.041 4.527 -0.015 0.000 0.329 17 F C -1.687 174.136 175.800 0.038 0.000 1.064 17 F CA -1.981 56.041 58.000 0.037 0.000 0.986 17 F CB 0.972 39.989 39.000 0.029 0.000 1.218 17 F HN 0.378 nan 8.300 nan 0.000 0.484 18 P HA 0.094 nan 4.420 nan 0.000 0.244 18 P C -0.622 176.757 177.300 0.132 0.000 1.769 18 P CA 0.095 63.289 63.100 0.157 0.000 1.102 18 P CB -0.045 31.736 31.700 0.135 0.000 1.937 19 V N 2.184 122.169 119.914 0.118 0.000 2.425 19 V HA 0.094 4.205 4.120 -0.015 0.000 0.276 19 V C 1.094 177.225 176.094 0.061 0.000 1.017 19 V CA 0.842 63.190 62.300 0.079 0.000 1.062 19 V CB -0.124 31.739 31.823 0.066 0.000 0.997 19 V HN 0.508 nan 8.190 nan 0.000 0.476 20 S N 3.809 119.539 115.700 0.049 0.000 2.599 20 S HA 0.742 5.202 4.470 -0.015 0.000 0.294 20 S C 0.768 175.387 174.600 0.031 0.000 1.094 20 S CA 0.011 58.237 58.200 0.044 0.000 0.931 20 S CB 2.141 65.369 63.200 0.048 0.000 1.093 20 S HN 0.821 nan 8.310 nan 0.000 0.488 21 A N 2.509 125.348 122.820 0.032 0.000 2.178 21 A HA 0.320 4.630 4.320 -0.015 0.000 0.211 21 A C 0.502 178.100 177.584 0.025 0.000 1.157 21 A CA 0.330 52.383 52.037 0.025 0.000 0.780 21 A CB -0.114 18.904 19.000 0.029 0.000 0.828 21 A HN 0.683 nan 8.150 nan 0.000 0.476 22 K N 1.755 122.172 120.400 0.029 0.000 2.262 22 K HA 0.369 4.680 4.320 -0.015 0.000 0.282 22 K C -2.771 173.842 176.600 0.022 0.000 1.066 22 K CA -1.870 54.433 56.287 0.026 0.000 0.901 22 K CB 0.686 33.205 32.500 0.030 0.000 1.089 22 K HN 0.086 nan 8.250 nan 0.000 0.476 23 P HA -0.004 nan 4.420 nan 0.000 0.267 23 P C -0.472 176.838 177.300 0.017 0.000 1.200 23 P CA -0.126 62.982 63.100 0.013 0.000 0.772 23 P CB 0.421 32.126 31.700 0.009 0.000 0.855 24 N N 2.525 121.236 118.700 0.017 0.000 2.765 24 N HA 0.169 4.900 4.740 -0.015 0.000 0.277 24 N C -1.867 173.654 175.510 0.018 0.000 1.750 24 N CA -2.001 51.062 53.050 0.022 0.000 0.827 24 N CB 0.403 38.908 38.487 0.031 0.000 1.200 24 N HN 0.158 nan 8.380 nan 0.000 0.494 25 P HA -0.068 nan 4.420 nan 0.000 0.222 25 P C 0.512 177.821 177.300 0.014 0.000 1.147 25 P CA 0.932 64.039 63.100 0.011 0.000 0.790 25 P CB 0.509 32.213 31.700 0.008 0.000 0.780 26 K N -0.746 119.664 120.400 0.018 0.000 2.417 26 K HA 0.216 4.526 4.320 -0.015 0.000 0.196 26 K C 1.179 177.794 176.600 0.026 0.000 1.023 26 K CA 0.411 56.709 56.287 0.019 0.000 1.122 26 K CB -0.562 31.948 32.500 0.017 0.000 0.850 26 K HN 0.197 nan 8.250 nan 0.000 0.521 27 G N 1.930 110.749 108.800 0.031 0.000 2.273 27 G HA2 -0.314 3.636 3.960 -0.015 0.000 0.280 27 G HA3 -0.314 3.636 3.960 -0.015 0.000 0.280 27 G C 0.213 175.137 174.900 0.040 0.000 1.047 27 G CA 0.340 45.467 45.100 0.044 0.000 0.869 27 G HN 0.433 nan 8.290 nan 0.000 0.502 28 A N -0.325 122.515 122.820 0.033 0.000 2.457 28 A HA 0.918 5.228 4.320 -0.015 0.000 0.298 28 A C 0.815 178.417 177.584 0.030 0.000 1.288 28 A CA 1.164 53.217 52.037 0.027 0.000 0.956 28 A CB 0.034 19.047 19.000 0.022 0.000 1.135 28 A HN 2.344 nan 8.150 nan 0.000 0.535 29 A N 3.232 126.067 122.820 0.024 0.000 2.490 29 A HA 0.624 4.935 4.320 -0.015 0.000 0.292 29 A C -0.516 177.059 177.584 -0.015 0.000 1.047 29 A CA -0.774 51.275 52.037 0.019 0.000 0.632 29 A CB 0.372 19.405 19.000 0.056 0.000 1.323 29 A HN 0.584 nan 8.150 nan 0.000 0.448 30 M N 1.003 120.567 119.600 -0.060 0.000 2.198 30 M HA 0.257 4.728 4.480 -0.015 0.000 0.315 30 M C 0.591 176.862 176.300 -0.048 0.000 1.134 30 M CA 0.038 55.231 55.300 -0.178 0.000 1.171 30 M CB 0.207 32.467 32.600 -0.566 0.000 1.413 30 M HN 0.770 nan 8.290 nan 0.000 0.467 31 K N 2.209 122.594 120.400 -0.025 0.000 2.412 31 K HA 0.190 4.501 4.320 -0.015 0.000 0.281 31 K C -2.407 174.282 176.600 0.149 0.000 1.027 31 K CA -1.236 55.087 56.287 0.060 0.000 0.989 31 K CB 0.317 32.852 32.500 0.058 0.000 0.935 31 K HN 0.192 nan 8.250 nan 0.000 0.475 32 P HA -0.072 nan 4.420 nan 0.000 0.268 32 P C -1.369 175.859 177.300 -0.120 0.000 1.208 32 P CA 0.019 63.044 63.100 -0.125 0.000 0.777 32 P CB 0.796 32.196 31.700 -0.501 0.000 0.875 33 A N 2.594 125.297 122.820 -0.196 0.000 2.309 33 A HA 0.437 4.748 4.320 -0.015 0.000 0.298 33 A C -0.490 176.996 177.584 -0.164 0.000 1.165 33 A CA -0.424 51.476 52.037 -0.229 0.000 0.821 33 A CB 0.311 19.120 19.000 -0.318 0.000 1.102 33 A HN 0.360 nan 8.150 nan 0.000 0.500 34 V N 3.297 123.143 119.914 -0.113 0.000 2.328 34 V HA 0.277 4.388 4.120 -0.015 0.000 0.278 34 V C -0.717 175.385 176.094 0.014 0.000 1.021 34 V CA -0.142 62.125 62.300 -0.054 0.000 0.838 34 V CB 0.614 32.398 31.823 -0.064 0.000 0.999 34 V HN 0.738 nan 8.190 nan 0.000 0.447 35 F N 5.563 125.460 119.950 -0.088 0.000 2.391 35 F HA 0.457 4.974 4.527 -0.016 0.000 0.359 35 F C 0.595 176.396 175.800 0.002 0.000 1.122 35 F CA -0.546 57.405 58.000 -0.082 0.000 1.120 35 F CB 0.884 39.801 39.000 -0.139 0.000 1.142 35 F HN 0.471 nan 8.300 nan 0.000 0.483 36 N N 5.410 123.785 118.700 -0.542 0.000 2.605 36 N HA -0.031 4.700 4.740 -0.015 0.000 0.258 36 N C 1.253 176.485 175.510 -0.462 0.000 1.156 36 N CA 0.395 53.253 53.050 -0.320 0.000 1.008 36 N CB -0.287 38.089 38.487 -0.185 0.000 1.354 36 N HN 0.764 nan 8.380 nan 0.000 0.509 37 H N 2.888 121.764 119.070 -0.323 0.000 2.321 37 H HA -0.139 4.408 4.556 -0.015 0.000 0.300 37 H C 1.563 176.896 175.328 0.008 0.000 1.087 37 H CA 1.304 57.313 56.048 -0.064 0.000 1.319 37 H CB 0.319 30.200 29.762 0.198 0.000 1.379 37 H HN 0.493 nan 8.280 nan 0.000 0.501 38 L N 1.045 122.375 121.223 0.178 0.000 1.970 38 L HA -0.148 4.183 4.340 -0.015 0.000 0.212 38 L C 2.722 179.613 176.870 0.036 0.000 1.071 38 L CA 2.393 57.306 54.840 0.121 0.000 0.751 38 L CB -1.261 40.835 42.059 0.063 0.000 0.889 38 L HN 0.267 nan 8.230 nan 0.000 0.432 39 A N -1.641 121.155 122.820 -0.040 0.000 1.940 39 A HA -0.274 4.037 4.320 -0.015 0.000 0.219 39 A C 2.117 179.606 177.584 -0.159 0.000 1.176 39 A CA 1.991 53.962 52.037 -0.111 0.000 0.631 39 A CB -1.051 17.846 19.000 -0.173 0.000 0.814 39 A HN 0.712 nan 8.150 nan 0.000 0.446 40 H N -0.117 118.826 119.070 -0.212 0.000 2.299 40 H HA -0.101 4.445 4.556 -0.016 0.000 0.302 40 H C 2.197 177.481 175.328 -0.073 0.000 1.078 40 H CA 1.860 57.809 56.048 -0.165 0.000 1.323 40 H CB -0.151 29.474 29.762 -0.228 0.000 1.381 40 H HN 0.827 nan 8.280 nan 0.000 0.498 41 E N 1.055 121.296 120.200 0.068 0.000 2.204 41 E HA -0.209 4.132 4.350 -0.015 0.000 0.195 41 E C 1.669 178.310 176.600 0.068 0.000 0.990 41 E CA 1.235 57.691 56.400 0.093 0.000 0.821 41 E CB -0.070 29.743 29.700 0.190 0.000 0.750 41 E HN 0.292 nan 8.360 nan 0.000 0.477 42 K N 0.100 120.523 120.400 0.038 0.000 2.288 42 K HA 0.003 4.314 4.320 -0.015 0.000 0.201 42 K C 1.673 178.275 176.600 0.003 0.000 1.048 42 K CA 0.830 57.129 56.287 0.018 0.000 0.956 42 K CB 0.313 32.813 32.500 0.001 0.000 0.746 42 K HN -0.013 nan 8.250 nan 0.000 0.461 43 K N -0.164 120.231 120.400 -0.009 0.000 2.354 43 K HA 0.172 4.483 4.320 -0.015 0.000 0.194 43 K C 0.051 176.657 176.600 0.011 0.000 1.045 43 K CA 0.349 56.627 56.287 -0.015 0.000 1.026 43 K CB 1.008 33.474 32.500 -0.056 0.000 0.866 43 K HN 0.035 nan 8.250 nan 0.000 0.530 44 I N 0.813 121.404 120.570 0.034 0.000 2.466 44 I HA 0.251 4.412 4.170 -0.015 0.000 0.279 44 I C 0.910 177.061 176.117 0.057 0.000 1.033 44 I CA -0.444 60.885 61.300 0.048 0.000 1.123 44 I CB 1.038 39.078 38.000 0.068 0.000 1.237 44 I HN -0.194 nan 8.210 nan 0.000 0.460 45 A N 5.315 128.164 122.820 0.048 0.000 1.930 45 A HA -0.127 4.184 4.320 -0.015 0.000 0.217 45 A C 1.195 178.816 177.584 0.062 0.000 1.175 45 A CA 1.054 53.122 52.037 0.052 0.000 0.627 45 A CB -0.312 18.711 19.000 0.039 0.000 0.815 45 A HN 0.709 nan 8.150 nan 0.000 0.443 46 N N 0.360 119.094 118.700 0.057 0.000 2.400 46 N HA 0.083 4.814 4.740 -0.015 0.000 0.267 46 N C 0.749 176.310 175.510 0.084 0.000 1.208 46 N CA -0.013 53.075 53.050 0.062 0.000 0.951 46 N CB 0.018 38.534 38.487 0.049 0.000 1.227 46 N HN 0.315 nan 8.380 nan 0.000 0.488 47 C N 2.379 121.745 119.300 0.109 0.000 2.422 47 C HA -0.062 4.388 4.460 -0.015 0.000 0.279 47 C C 1.848 176.944 174.990 0.178 0.000 1.305 47 C CA 0.345 59.468 59.018 0.175 0.000 1.757 47 C CB -0.647 27.205 27.740 0.186 0.000 1.962 47 C HN 0.729 nan 8.230 nan 0.000 0.499 48 E N 0.474 120.748 120.200 0.122 0.000 2.511 48 E HA -0.090 4.251 4.350 -0.015 0.000 0.196 48 E C 1.819 178.473 176.600 0.089 0.000 1.066 48 E CA 0.581 57.051 56.400 0.118 0.000 0.871 48 E CB -0.283 29.469 29.700 0.087 0.000 0.863 48 E HN 0.606 nan 8.360 nan 0.000 0.520 49 T N 0.344 114.934 114.554 0.061 0.000 2.759 49 T HA -0.170 4.171 4.350 -0.015 0.000 0.269 49 T C 1.922 176.623 174.700 0.001 0.000 1.042 49 T CA 1.107 63.226 62.100 0.032 0.000 1.140 49 T CB -0.081 68.803 68.868 0.026 0.000 0.864 49 T HN 0.339 nan 8.240 nan 0.000 0.455 50 C N -0.233 119.034 119.300 -0.054 0.000 2.543 50 C HA 0.130 4.581 4.460 -0.015 0.000 0.289 50 C C 1.398 176.282 174.990 -0.176 0.000 1.368 50 C CA -0.494 58.411 59.018 -0.189 0.000 1.778 50 C CB -0.746 26.768 27.740 -0.375 0.000 2.155 50 C HN 0.522 nan 8.230 nan 0.000 0.529 51 H N 2.137 121.229 119.070 0.037 0.000 3.220 51 H HA 0.038 4.586 4.556 -0.015 0.000 0.225 51 H C 1.267 176.595 175.328 -0.001 0.000 1.869 51 H CA 0.471 56.523 56.048 0.008 0.000 1.428 51 H CB -0.803 28.958 29.762 -0.003 0.000 1.792 51 H HN 0.786 nan 8.280 nan 0.000 0.595 52 H N -0.219 118.880 119.070 0.049 0.000 2.518 52 H HA -0.110 4.437 4.556 -0.014 0.000 0.289 52 H C 1.551 176.906 175.328 0.044 0.000 1.051 52 H CA 1.438 57.507 56.048 0.036 0.000 1.280 52 H CB 0.141 29.910 29.762 0.012 0.000 1.380 52 H HN 0.311 nan 8.280 nan 0.000 0.566 53 T N -4.033 110.260 114.554 -0.433 0.000 3.086 53 T HA 0.504 4.844 4.350 -0.015 0.000 0.250 53 T C 1.449 176.085 174.700 -0.107 0.000 1.074 53 T CA 0.184 62.117 62.100 -0.278 0.000 0.988 53 T CB 0.136 68.807 68.868 -0.328 0.000 0.988 53 T HN 0.784 nan 8.240 nan 0.000 0.530 54 G N 1.629 110.401 108.800 -0.045 0.000 3.355 54 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.247 54 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.247 54 G C -0.440 174.441 174.900 -0.032 0.000 1.818 54 G CA -0.206 44.883 45.100 -0.017 0.000 1.309 54 G HN 0.611 nan 8.290 nan 0.000 0.546 55 D N 4.462 124.825 120.400 -0.061 0.000 2.581 55 D HA 0.439 5.070 4.640 -0.015 0.000 0.238 55 D C -2.092 174.113 176.300 -0.158 0.000 1.145 55 D CA -0.191 53.753 54.000 -0.093 0.000 0.866 55 D CB 0.856 41.609 40.800 -0.079 0.000 1.151 55 D HN 0.179 nan 8.370 nan 0.000 0.500 56 P HA 0.100 nan 4.420 nan 0.000 0.274 56 P C -0.981 176.128 177.300 -0.318 0.000 1.291 56 P CA -0.273 62.457 63.100 -0.617 0.000 0.815 56 P CB 0.542 31.845 31.700 -0.663 0.000 0.897 57 V N 0.232 120.044 119.914 -0.171 0.000 3.130 57 V HA 0.879 4.990 4.120 -0.015 0.000 0.310 57 V C -0.206 175.907 176.094 0.032 0.000 1.158 57 V CA -1.893 60.371 62.300 -0.059 0.000 1.029 57 V CB 1.622 33.413 31.823 -0.053 0.000 1.057 57 V HN 0.437 nan 8.190 nan 0.000 0.436 58 A N 0.757 123.592 122.820 0.025 0.000 2.567 58 A HA 0.200 4.511 4.320 -0.015 0.000 0.240 58 A C 1.339 178.946 177.584 0.039 0.000 1.053 58 A CA 0.582 52.643 52.037 0.040 0.000 0.755 58 A CB -0.420 18.598 19.000 0.030 0.000 0.978 58 A HN 1.459 nan 8.150 nan 0.000 0.507 59 C N 1.520 120.845 119.300 0.042 0.000 2.422 59 C HA -0.118 4.333 4.460 -0.015 0.000 0.279 59 C C 2.848 177.890 174.990 0.086 0.000 1.305 59 C CA 1.156 60.227 59.018 0.087 0.000 1.757 59 C CB -1.725 26.059 27.740 0.073 0.000 1.962 59 C HN 1.021 nan 8.230 nan 0.000 0.499 60 S N 1.676 117.407 115.700 0.052 0.000 2.547 60 S HA -0.143 4.318 4.470 -0.015 0.000 0.235 60 S C 1.524 176.126 174.600 0.003 0.000 0.980 60 S CA 1.597 59.826 58.200 0.048 0.000 0.941 60 S CB -1.131 62.101 63.200 0.052 0.000 0.763 60 S HN 0.809 nan 8.310 nan 0.000 0.532 61 T N -1.677 112.865 114.554 -0.020 0.000 2.962 61 T HA -0.014 4.327 4.350 -0.015 0.000 0.270 61 T C 1.694 176.332 174.700 -0.102 0.000 1.088 61 T CA 1.150 63.220 62.100 -0.050 0.000 1.127 61 T CB -0.844 67.994 68.868 -0.050 0.000 0.883 61 T HN 0.581 nan 8.240 nan 0.000 0.493 62 C N -0.263 118.941 119.300 -0.160 0.000 2.735 62 C HA 0.293 4.743 4.460 -0.015 0.000 0.444 62 C C 0.751 175.522 174.990 -0.364 0.000 1.331 62 C CA -0.651 58.186 59.018 -0.302 0.000 2.225 62 C CB -0.402 27.081 27.740 -0.429 0.000 2.917 62 C HN 0.547 nan 8.230 nan 0.000 0.567 63 H N 2.616 121.664 119.070 -0.038 0.000 2.821 63 H HA 0.282 4.830 4.556 -0.015 0.000 0.262 63 H C 0.303 175.621 175.328 -0.016 0.000 1.402 63 H CA 0.304 56.335 56.048 -0.027 0.000 1.293 63 H CB 0.193 29.943 29.762 -0.021 0.000 1.533 63 H HN 0.479 nan 8.280 nan 0.000 0.528 64 T N -1.484 113.112 114.554 0.068 0.000 2.881 64 T HA 0.074 4.414 4.350 -0.015 0.000 0.278 64 T C 1.796 176.543 174.700 0.080 0.000 0.982 64 T CA -0.281 61.853 62.100 0.058 0.000 0.989 64 T CB 1.391 70.274 68.868 0.024 0.000 1.058 64 T HN 0.460 nan 8.240 nan 0.000 0.529 65 T N -1.036 113.562 114.554 0.075 0.000 2.737 65 T HA -0.172 4.169 4.350 -0.015 0.000 0.269 65 T C 1.404 176.155 174.700 0.085 0.000 1.040 65 T CA 1.555 63.703 62.100 0.081 0.000 1.142 65 T CB -0.612 68.301 68.868 0.075 0.000 0.861 65 T HN 0.695 nan 8.240 nan 0.000 0.456 66 E N 1.087 121.336 120.200 0.083 0.000 2.230 66 E HA 0.424 4.765 4.350 -0.015 0.000 0.192 66 E C 1.172 177.855 176.600 0.139 0.000 0.987 66 E CA 0.715 57.174 56.400 0.098 0.000 0.841 66 E CB -0.220 29.534 29.700 0.090 0.000 0.783 66 E HN 0.844 nan 8.360 nan 0.000 0.481 67 G N 0.872 109.743 108.800 0.118 0.000 2.692 67 G HA2 -0.105 3.846 3.960 -0.015 0.000 0.686 67 G HA3 -0.105 3.846 3.960 -0.015 0.000 0.686 67 G C -0.769 174.136 174.900 0.010 0.000 1.243 67 G CA -0.296 44.873 45.100 0.115 0.000 0.782 67 G HN 0.231 nan 8.290 nan 0.000 0.625 68 K N -0.378 119.793 120.400 -0.383 0.000 2.617 68 K HA 0.831 5.141 4.320 -0.015 0.000 0.293 68 K C 1.317 177.078 176.600 -1.399 0.000 1.034 68 K CA 0.007 55.810 56.287 -0.807 0.000 0.884 68 K CB 0.766 33.077 32.500 -0.314 0.000 1.541 68 K HN 1.852 nan 8.250 nan 0.000 0.409 69 A N 1.168 123.281 122.820 -1.178 0.000 1.881 69 A HA -0.277 4.034 4.320 -0.015 0.000 0.219 69 A C 1.734 179.073 177.584 -0.410 0.000 1.215 69 A CA 2.513 54.152 52.037 -0.664 0.000 0.648 69 A CB -1.264 17.607 19.000 -0.215 0.000 0.832 69 A HN 0.853 nan 8.150 nan 0.000 0.455 70 E N -0.796 119.216 120.200 -0.314 0.000 2.273 70 E HA -0.068 4.273 4.350 -0.015 0.000 0.198 70 E C 1.616 178.053 176.600 -0.272 0.000 1.002 70 E CA 1.185 57.444 56.400 -0.234 0.000 0.828 70 E CB -0.361 29.217 29.700 -0.202 0.000 0.747 70 E HN 0.605 nan 8.360 nan 0.000 0.491 71 G N -0.750 107.840 108.800 -0.350 0.000 3.453 71 G HA2 0.061 4.011 3.960 -0.015 0.000 0.263 71 G HA3 0.061 4.011 3.960 -0.015 0.000 0.263 71 G C -0.029 174.797 174.900 -0.122 0.000 1.060 71 G CA -0.156 44.734 45.100 -0.349 0.000 0.793 71 G HN 0.181 nan 8.290 nan 0.000 0.532 72 N N -0.992 117.615 118.700 -0.156 0.000 2.776 72 N HA -0.235 4.496 4.740 -0.015 0.000 0.250 72 N C 0.449 176.078 175.510 0.199 0.000 1.112 72 N CA 0.798 53.874 53.050 0.043 0.000 0.733 72 N CB -1.602 36.947 38.487 0.103 0.000 1.097 72 N HN 0.359 nan 8.380 nan 0.000 0.558 73 F N -4.333 115.642 119.950 0.042 0.000 2.953 73 F HA -0.275 4.242 4.527 -0.016 0.000 0.292 73 F C 0.105 175.958 175.800 0.089 0.000 0.747 73 F CA 0.625 58.657 58.000 0.053 0.000 1.222 73 F CB -1.785 37.238 39.000 0.037 0.000 1.457 73 F HN -0.017 nan 8.300 nan 0.000 0.383 74 V N 1.620 121.666 119.914 0.220 0.000 2.415 74 V HA 0.179 4.289 4.120 -0.015 0.000 0.267 74 V C 1.100 177.364 176.094 0.283 0.000 1.042 74 V CA 0.314 62.758 62.300 0.239 0.000 1.000 74 V CB 0.748 32.740 31.823 0.282 0.000 1.015 74 V HN 0.344 nan 8.190 nan 0.000 0.478 75 T N 2.870 117.520 114.554 0.161 0.000 2.766 75 T HA 0.208 4.548 4.350 -0.015 0.000 0.295 75 T C 1.130 175.871 174.700 0.068 0.000 1.024 75 T CA -0.369 61.812 62.100 0.136 0.000 1.018 75 T CB 0.822 69.755 68.868 0.108 0.000 1.002 75 T HN 0.340 nan 8.240 nan 0.000 0.532 76 L N 0.757 122.026 121.223 0.077 0.000 2.042 76 L HA -0.018 4.313 4.340 -0.015 0.000 0.210 76 L C 2.253 179.095 176.870 -0.048 0.000 1.076 76 L CA 2.479 57.329 54.840 0.017 0.000 0.749 76 L CB -1.226 40.866 42.059 0.055 0.000 0.893 76 L HN 0.973 nan 8.230 nan 0.000 0.432 77 D N -0.699 119.731 120.400 0.050 0.000 2.104 77 D HA -0.287 4.344 4.640 -0.015 0.000 0.194 77 D C 2.294 178.658 176.300 0.107 0.000 0.994 77 D CA 1.563 55.658 54.000 0.157 0.000 0.830 77 D CB -0.117 40.804 40.800 0.202 0.000 0.959 77 D HN 0.228 nan 8.370 nan 0.000 0.452 78 R N 0.384 120.905 120.500 0.035 0.000 2.066 78 R HA 0.113 4.443 4.340 -0.015 0.000 0.232 78 R C 2.178 178.386 176.300 -0.152 0.000 1.131 78 R CA 1.884 57.977 56.100 -0.013 0.000 0.955 78 R CB -1.066 29.231 30.300 -0.006 0.000 0.851 78 R HN 0.176 nan 8.270 nan 0.000 0.432 79 A N 0.124 122.766 122.820 -0.296 0.000 1.978 79 A HA -0.124 4.187 4.320 -0.015 0.000 0.220 79 A C 1.919 179.289 177.584 -0.357 0.000 1.170 79 A CA 1.742 53.501 52.037 -0.464 0.000 0.636 79 A CB -0.339 18.131 19.000 -0.884 0.000 0.810 79 A HN 0.333 nan 8.150 nan 0.000 0.448 80 M N -1.752 117.611 119.600 -0.395 0.000 2.501 80 M HA 0.100 4.571 4.480 -0.015 0.000 0.261 80 M C 0.797 176.785 176.300 -0.520 0.000 1.129 80 M CA 1.052 56.048 55.300 -0.506 0.000 1.126 80 M CB -0.777 31.433 32.600 -0.651 0.000 1.359 80 M HN 0.642 nan 8.290 nan 0.000 0.471 81 H N -0.800 118.241 119.070 -0.048 0.000 3.058 81 H HA 0.521 5.068 4.556 -0.015 0.000 0.266 81 H C 0.647 175.985 175.328 0.016 0.000 1.135 81 H CA -0.241 55.816 56.048 0.016 0.000 1.174 81 H CB 0.339 30.157 29.762 0.094 0.000 1.581 81 H HN 0.231 nan 8.280 nan 0.000 0.553 82 A N 1.851 124.697 122.820 0.044 0.000 2.561 82 A HA 0.310 4.620 4.320 -0.015 0.000 0.234 82 A C 0.886 178.483 177.584 0.021 0.000 1.055 82 A CA 0.687 52.738 52.037 0.023 0.000 0.756 82 A CB -0.109 18.867 19.000 -0.041 0.000 0.986 82 A HN 0.461 nan 8.150 nan 0.000 0.505 83 T N -0.442 114.127 114.554 0.025 0.000 2.926 83 T HA 0.541 4.882 4.350 -0.015 0.000 0.289 83 T C 0.404 175.103 174.700 -0.001 0.000 1.054 83 T CA -0.153 61.956 62.100 0.014 0.000 1.015 83 T CB 1.231 70.112 68.868 0.022 0.000 1.167 83 T HN 1.870 nan 8.240 nan 0.000 0.526 84 N N -0.337 118.360 118.700 -0.006 0.000 2.753 84 N HA -0.202 4.529 4.740 -0.015 0.000 0.251 84 N C -0.656 174.845 175.510 -0.014 0.000 1.097 84 N CA 0.407 53.452 53.050 -0.008 0.000 0.786 84 N CB -1.920 36.564 38.487 -0.004 0.000 1.137 84 N HN 0.809 nan 8.380 nan 0.000 0.566 85 I N 1.629 122.185 120.570 -0.024 0.000 2.668 85 I HA 0.154 4.314 4.170 -0.015 0.000 0.285 85 I C 1.473 177.573 176.117 -0.028 0.000 1.168 85 I CA 0.418 61.697 61.300 -0.035 0.000 1.424 85 I CB 0.735 38.700 38.000 -0.059 0.000 1.377 85 I HN 0.351 nan 8.210 nan 0.000 0.560 86 A N 7.432 130.239 122.820 -0.023 0.000 2.388 86 A HA 0.184 4.495 4.320 -0.015 0.000 0.257 86 A C 0.314 177.887 177.584 -0.018 0.000 1.095 86 A CA -0.495 51.533 52.037 -0.015 0.000 0.791 86 A CB 0.384 19.379 19.000 -0.008 0.000 1.029 86 A HN 0.674 nan 8.150 nan 0.000 0.489 87 K N 1.862 122.255 120.400 -0.012 0.000 2.383 87 K HA 0.070 4.381 4.320 -0.015 0.000 0.286 87 K C -0.447 176.151 176.600 -0.004 0.000 1.051 87 K CA -0.192 56.089 56.287 -0.010 0.000 0.974 87 K CB 0.146 32.643 32.500 -0.005 0.000 0.968 87 K HN 0.613 nan 8.250 nan 0.000 0.475 88 R N 2.663 123.161 120.500 -0.003 0.000 2.489 88 R HA 0.055 4.386 4.340 -0.015 0.000 0.287 88 R C 1.084 177.390 176.300 0.009 0.000 1.053 88 R CA 0.485 56.589 56.100 0.006 0.000 1.036 88 R CB 0.451 30.758 30.300 0.013 0.000 0.966 88 R HN 0.772 nan 8.270 nan 0.000 0.432 89 A N 4.279 127.105 122.820 0.011 0.000 1.865 89 A HA -0.168 4.143 4.320 -0.015 0.000 0.217 89 A C 0.449 178.041 177.584 0.013 0.000 1.191 89 A CA 1.810 53.853 52.037 0.011 0.000 0.623 89 A CB -0.362 18.645 19.000 0.011 0.000 0.826 89 A HN 0.668 nan 8.150 nan 0.000 0.444 90 K N -2.969 117.441 120.400 0.017 0.000 2.340 90 K HA 0.571 4.882 4.320 -0.015 0.000 0.244 90 K C 0.320 176.934 176.600 0.025 0.000 0.973 90 K CA -0.256 56.042 56.287 0.018 0.000 0.828 90 K CB 1.633 34.143 32.500 0.017 0.000 1.226 90 K HN 1.348 nan 8.250 nan 0.000 0.437 91 G N 1.315 110.131 108.800 0.026 0.000 2.632 91 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.224 91 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.224 91 G C -1.114 173.809 174.900 0.038 0.000 1.341 91 G CA -0.332 44.789 45.100 0.035 0.000 0.880 91 G HN 0.884 nan 8.290 nan 0.000 0.566 92 N N 0.109 118.843 118.700 0.056 0.000 2.530 92 N HA 0.476 5.207 4.740 -0.015 0.000 0.273 92 N C -0.301 175.234 175.510 0.041 0.000 1.173 92 N CA 0.331 53.418 53.050 0.062 0.000 0.967 92 N CB 0.749 39.304 38.487 0.114 0.000 1.109 92 N HN 0.543 nan 8.380 nan 0.000 0.453 93 T N 3.276 117.835 114.554 0.008 0.000 2.753 93 T HA 0.290 4.630 4.350 -0.015 0.000 0.297 93 T C -2.195 172.453 174.700 -0.086 0.000 0.981 93 T CA -1.195 60.884 62.100 -0.036 0.000 0.956 93 T CB 1.026 69.878 68.868 -0.028 0.000 0.936 93 T HN 0.335 nan 8.240 nan 0.000 0.463 94 P HA 0.315 nan 4.420 nan 0.000 0.271 94 P C -0.589 176.587 177.300 -0.206 0.000 1.244 94 P CA -0.572 62.315 63.100 -0.355 0.000 0.793 94 P CB 0.444 31.660 31.700 -0.808 0.000 0.984 95 V N -2.585 117.220 119.914 -0.181 0.000 3.001 95 V HA 0.853 4.963 4.120 -0.015 0.000 0.314 95 V C -0.285 175.704 176.094 -0.175 0.000 1.099 95 V CA -0.800 61.416 62.300 -0.141 0.000 0.989 95 V CB 1.677 33.441 31.823 -0.098 0.000 1.040 95 V HN 0.692 nan 8.190 nan 0.000 0.434 96 S N 0.746 116.346 115.700 -0.168 0.000 2.704 96 S HA 0.414 4.875 4.470 -0.015 0.000 0.305 96 S C 0.969 175.430 174.600 -0.232 0.000 1.107 96 S CA 0.004 58.083 58.200 -0.202 0.000 0.993 96 S CB 1.113 64.214 63.200 -0.164 0.000 1.110 96 S HN 1.064 nan 8.310 nan 0.000 0.534 97 C N 0.467 119.593 119.300 -0.289 0.000 2.429 97 C HA -0.023 4.428 4.460 -0.015 0.000 0.277 97 C C 2.660 177.332 174.990 -0.531 0.000 1.262 97 C CA 0.446 59.222 59.018 -0.405 0.000 1.733 97 C CB -1.649 25.876 27.740 -0.360 0.000 2.010 97 C HN 0.744 nan 8.230 nan 0.000 0.483 98 V N 2.143 121.911 119.914 -0.243 0.000 2.358 98 V HA -0.173 3.938 4.120 -0.015 0.000 0.246 98 V C 2.758 178.828 176.094 -0.040 0.000 1.047 98 V CA 2.431 64.694 62.300 -0.061 0.000 1.035 98 V CB -0.984 30.948 31.823 0.181 0.000 0.658 98 V HN 0.761 nan 8.190 nan 0.000 0.452 99 S N -0.545 115.119 115.700 -0.060 0.000 2.368 99 S HA -0.278 4.182 4.470 -0.015 0.000 0.225 99 S C 2.107 176.687 174.600 -0.034 0.000 1.030 99 S CA 1.712 59.890 58.200 -0.036 0.000 0.999 99 S CB -1.147 62.024 63.200 -0.048 0.000 0.844 99 S HN 0.613 nan 8.310 nan 0.000 0.459 100 C N 2.074 121.335 119.300 -0.064 0.000 2.446 100 C HA -0.013 4.437 4.460 -0.015 0.000 0.277 100 C C 2.543 177.583 174.990 0.084 0.000 1.275 100 C CA 1.217 60.235 59.018 -0.001 0.000 1.727 100 C CB -1.818 25.927 27.740 0.008 0.000 2.010 100 C HN 0.739 nan 8.230 nan 0.000 0.486 101 H N -0.211 118.836 119.070 -0.039 0.000 2.352 101 H HA -0.191 4.356 4.556 -0.016 0.000 0.299 101 H C 2.313 177.567 175.328 -0.123 0.000 1.097 101 H CA 1.808 57.799 56.048 -0.096 0.000 1.311 101 H CB -0.141 29.517 29.762 -0.173 0.000 1.377 101 H HN 0.652 nan 8.280 nan 0.000 0.504 102 E N 1.069 121.298 120.200 0.048 0.000 2.106 102 E HA -0.200 4.141 4.350 -0.015 0.000 0.192 102 E C 2.178 178.757 176.600 -0.034 0.000 0.984 102 E CA 0.793 57.182 56.400 -0.019 0.000 0.806 102 E CB 0.132 29.834 29.700 0.002 0.000 0.750 102 E HN 0.500 nan 8.360 nan 0.000 0.458 103 Q N -0.229 119.565 119.800 -0.009 0.000 2.112 103 Q HA -0.229 4.102 4.340 -0.015 0.000 0.206 103 Q C 2.363 178.351 176.000 -0.020 0.000 0.987 103 Q CA 1.508 57.304 55.803 -0.010 0.000 0.858 103 Q CB -0.012 28.726 28.738 0.000 0.000 0.905 103 Q HN 0.331 nan 8.270 nan 0.000 0.420 104 Q N -0.531 119.256 119.800 -0.021 0.000 2.096 104 Q HA -0.162 4.169 4.340 -0.015 0.000 0.204 104 Q C 2.286 178.246 176.000 -0.066 0.000 0.982 104 Q CA 2.078 57.859 55.803 -0.036 0.000 0.850 104 Q CB -0.628 28.083 28.738 -0.044 0.000 0.901 104 Q HN 0.584 nan 8.270 nan 0.000 0.422 105 T N -1.487 112.985 114.554 -0.135 0.000 2.951 105 T HA -0.024 4.317 4.350 -0.015 0.000 0.268 105 T C 1.596 176.255 174.700 -0.068 0.000 1.073 105 T CA 0.690 62.663 62.100 -0.211 0.000 1.134 105 T CB 0.163 68.661 68.868 -0.617 0.000 0.884 105 T HN -0.016 nan 8.240 nan 0.000 0.479 106 K N 1.004 121.380 120.400 -0.040 0.000 2.284 106 K HA 0.220 4.530 4.320 -0.015 0.000 0.198 106 K C 2.085 178.690 176.600 0.009 0.000 1.048 106 K CA 0.698 56.987 56.287 0.002 0.000 0.987 106 K CB 0.083 32.583 32.500 -0.001 0.000 0.800 106 K HN 0.573 nan 8.250 nan 0.000 0.486 107 E N 0.359 120.559 120.200 0.000 0.000 2.340 107 E HA 0.041 4.381 4.350 -0.015 0.000 0.194 107 E C 0.007 176.613 176.600 0.009 0.000 0.996 107 E CA 0.119 56.523 56.400 0.005 0.000 0.869 107 E CB 0.383 30.084 29.700 0.001 0.000 0.835 107 E HN 0.075 nan 8.360 nan 0.000 0.493 108 R N 1.239 121.744 120.500 0.009 0.000 2.221 108 R HA 0.270 4.600 4.340 -0.015 0.000 0.327 108 R C 0.900 177.217 176.300 0.028 0.000 1.033 108 R CA -0.230 55.879 56.100 0.015 0.000 0.887 108 R CB 1.111 31.416 30.300 0.009 0.000 1.057 108 R HN 0.007 nan 8.270 nan 0.000 0.455 109 R N 2.822 123.337 120.500 0.025 0.000 2.117 109 R HA -0.203 4.127 4.340 -0.015 0.000 0.243 109 R C 1.586 177.911 176.300 0.042 0.000 1.143 109 R CA 2.112 58.230 56.100 0.030 0.000 0.968 109 R CB 0.144 30.456 30.300 0.019 0.000 0.863 109 R HN 0.703 nan 8.270 nan 0.000 0.444 110 E N -0.347 119.878 120.200 0.042 0.000 2.268 110 E HA -0.152 4.189 4.350 -0.015 0.000 0.195 110 E C 1.577 178.230 176.600 0.088 0.000 0.995 110 E CA 1.243 57.675 56.400 0.054 0.000 0.836 110 E CB -0.239 29.488 29.700 0.046 0.000 0.763 110 E HN 0.477 nan 8.360 nan 0.000 0.491 111 C N 0.812 120.171 119.300 0.099 0.000 2.525 111 C HA 0.430 4.881 4.460 -0.015 0.000 0.291 111 C C 2.799 177.911 174.990 0.204 0.000 1.351 111 C CA 0.293 59.413 59.018 0.170 0.000 1.771 111 C CB -0.352 27.449 27.740 0.103 0.000 2.177 111 C HN 0.551 nan 8.230 nan 0.000 0.510 112 A N 1.154 124.048 122.820 0.123 0.000 2.178 112 A HA 0.188 4.499 4.320 -0.015 0.000 0.218 112 A C 2.132 179.776 177.584 0.100 0.000 1.157 112 A CA 1.762 53.866 52.037 0.112 0.000 0.689 112 A CB -0.787 18.253 19.000 0.065 0.000 0.787 112 A HN 0.578 nan 8.150 nan 0.000 0.465 113 G N -0.906 107.947 108.800 0.088 0.000 2.439 113 G HA2 -0.150 3.801 3.960 -0.015 0.000 0.212 113 G HA3 -0.150 3.801 3.960 -0.015 0.000 0.212 113 G C 1.548 176.468 174.900 0.033 0.000 1.199 113 G CA 1.097 46.235 45.100 0.064 0.000 0.807 113 G HN 0.478 nan 8.290 nan 0.000 0.537 114 C N 0.292 119.600 119.300 0.013 0.000 2.425 114 C HA 0.008 4.459 4.460 -0.015 0.000 0.277 114 C C 2.409 177.293 174.990 -0.177 0.000 1.280 114 C CA 0.546 59.506 59.018 -0.096 0.000 1.744 114 C CB -1.123 26.522 27.740 -0.158 0.000 1.989 114 C HN 0.474 nan 8.230 nan 0.000 0.491 115 H N 0.137 119.224 119.070 0.028 0.000 2.559 115 H HA 0.079 4.625 4.556 -0.017 0.000 0.273 115 H C 2.153 177.490 175.328 0.014 0.000 1.000 115 H CA 1.082 57.146 56.048 0.026 0.000 1.195 115 H CB -0.038 29.745 29.762 0.035 0.000 1.368 115 H HN 0.532 nan 8.280 nan 0.000 0.592 116 A N 1.010 123.874 122.820 0.073 0.000 2.072 116 A HA 0.018 4.329 4.320 -0.015 0.000 0.216 116 A C 2.135 179.727 177.584 0.013 0.000 1.156 116 A CA 0.525 52.590 52.037 0.046 0.000 0.701 116 A CB -0.316 18.705 19.000 0.033 0.000 0.816 116 A HN 0.461 nan 8.150 nan 0.000 0.458 117 I N -4.249 116.313 120.570 -0.014 0.000 4.082 117 I HA 0.336 4.496 4.170 -0.015 0.000 0.337 117 I C -0.448 175.661 176.117 -0.014 0.000 1.352 117 I CA -0.242 61.047 61.300 -0.018 0.000 1.097 117 I CB 0.639 38.615 38.000 -0.040 0.000 1.048 117 I HN -0.157 nan 8.210 nan 0.000 0.393 118 V N 1.956 121.840 119.914 -0.049 0.000 2.465 118 V HA 0.287 4.398 4.120 -0.015 0.000 0.279 118 V C 0.199 176.285 176.094 -0.013 0.000 1.045 118 V CA 0.017 62.285 62.300 -0.055 0.000 0.938 118 V CB 1.345 33.055 31.823 -0.189 0.000 0.986 118 V HN 0.284 nan 8.190 nan 0.000 0.467 119 T N 7.174 121.715 114.554 -0.022 0.000 2.853 119 T HA 0.338 4.679 4.350 -0.015 0.000 0.317 119 T C -2.173 172.496 174.700 -0.052 0.000 1.059 119 T CA -0.825 61.248 62.100 -0.045 0.000 0.954 119 T CB 0.791 69.613 68.868 -0.077 0.000 0.994 119 T HN 0.575 nan 8.240 nan 0.000 0.479 120 P HA 0.160 nan 4.420 nan 0.000 0.265 120 P C 0.687 177.888 177.300 -0.164 0.000 1.193 120 P CA -0.289 62.746 63.100 -0.108 0.000 0.765 120 P CB 1.322 32.908 31.700 -0.190 0.000 0.823 121 K N 1.975 122.299 120.400 -0.126 0.000 2.116 121 K HA -0.030 4.280 4.320 -0.015 0.000 0.203 121 K C 0.556 177.046 176.600 -0.183 0.000 1.052 121 K CA 0.316 56.542 56.287 -0.102 0.000 0.952 121 K CB -0.030 32.465 32.500 -0.009 0.000 0.729 121 K HN 0.471 nan 8.250 nan 0.000 0.446 122 R N 2.404 122.701 120.500 -0.339 0.000 3.251 122 R HA -0.152 4.179 4.340 -0.015 0.000 0.249 122 R C -0.453 175.853 176.300 0.009 0.000 0.949 122 R CA 0.891 56.673 56.100 -0.530 0.000 0.645 122 R CB -1.722 27.925 30.300 -1.088 0.000 1.065 122 R HN 0.500 nan 8.270 nan 0.000 0.452 123 D N -1.318 119.170 120.400 0.147 0.000 2.539 123 D HA 0.020 4.651 4.640 -0.015 0.000 0.280 123 D C 1.058 177.503 176.300 0.242 0.000 1.208 123 D CA -0.548 53.546 54.000 0.156 0.000 1.088 123 D CB 0.125 40.990 40.800 0.109 0.000 1.149 123 D HN 0.112 nan 8.370 nan 0.000 0.596 124 Q N -0.872 119.026 119.800 0.163 0.000 2.096 124 Q HA -0.214 4.117 4.340 -0.015 0.000 0.204 124 Q C 1.963 178.064 176.000 0.168 0.000 0.982 124 Q CA 2.087 57.977 55.803 0.146 0.000 0.850 124 Q CB -0.448 28.344 28.738 0.092 0.000 0.901 124 Q HN 0.584 nan 8.270 nan 0.000 0.422 125 A N -0.361 122.566 122.820 0.178 0.000 1.972 125 A HA -0.199 4.112 4.320 -0.015 0.000 0.219 125 A C 1.643 179.362 177.584 0.226 0.000 1.169 125 A CA 1.259 53.397 52.037 0.167 0.000 0.635 125 A CB -1.059 18.037 19.000 0.160 0.000 0.810 125 A HN 0.765 nan 8.150 nan 0.000 0.446 126 W N 0.276 121.659 121.300 0.138 0.000 2.379 126 W HA -0.200 4.456 4.660 -0.007 0.000 0.307 126 W C 2.314 178.971 176.519 0.229 0.000 1.200 126 W CA 1.754 59.239 57.345 0.234 0.000 1.297 126 W CB -0.635 28.971 29.460 0.244 0.000 1.140 126 W HN 0.377 nan 8.180 nan 0.000 0.507 127 C N 0.645 120.110 119.300 0.276 0.000 2.413 127 C HA -0.113 4.338 4.460 -0.015 0.000 0.276 127 C C 2.948 177.987 174.990 0.083 0.000 1.236 127 C CA 1.536 60.628 59.018 0.122 0.000 1.735 127 C CB -1.847 25.995 27.740 0.171 0.000 2.031 127 C HN 0.471 nan 8.230 nan 0.000 0.474 128 A N 0.408 123.271 122.820 0.071 0.000 2.125 128 A HA -0.126 4.185 4.320 -0.015 0.000 0.219 128 A C 2.085 179.620 177.584 -0.081 0.000 1.156 128 A CA 2.113 54.170 52.037 0.033 0.000 0.671 128 A CB -0.835 18.187 19.000 0.036 0.000 0.794 128 A HN 0.625 nan 8.150 nan 0.000 0.459 129 T N -1.347 113.083 114.554 -0.207 0.000 2.821 129 T HA -0.141 4.199 4.350 -0.015 0.000 0.267 129 T C 1.809 176.276 174.700 -0.389 0.000 1.046 129 T CA 1.632 63.463 62.100 -0.448 0.000 1.139 129 T CB -0.403 67.836 68.868 -1.048 0.000 0.871 129 T HN 0.610 nan 8.240 nan 0.000 0.454 130 C N 0.096 119.218 119.300 -0.296 0.000 2.524 130 C HA 0.105 4.556 4.460 -0.015 0.000 0.284 130 C C 1.371 176.172 174.990 -0.315 0.000 1.346 130 C CA -0.371 58.485 59.018 -0.271 0.000 1.739 130 C CB -0.699 26.867 27.740 -0.291 0.000 2.119 130 C HN 0.534 nan 8.230 nan 0.000 0.501 131 H N 3.043 122.054 119.070 -0.099 0.000 2.998 131 H HA 0.094 4.641 4.556 -0.016 0.000 0.241 131 H C 0.244 175.529 175.328 -0.073 0.000 1.852 131 H CA 0.428 56.433 56.048 -0.072 0.000 1.419 131 H CB -0.526 29.210 29.762 -0.043 0.000 1.793 131 H HN 0.671 nan 8.280 nan 0.000 0.553 132 N N 0.070 118.748 118.700 -0.037 0.000 2.241 132 N HA -0.027 4.703 4.740 -0.015 0.000 0.238 132 N C 0.056 175.544 175.510 -0.037 0.000 1.244 132 N CA -0.343 52.683 53.050 -0.039 0.000 0.880 132 N CB 0.026 38.455 38.487 -0.096 0.000 1.179 132 N HN 0.074 nan 8.380 nan 0.000 0.513 133 V N 1.469 121.357 119.914 -0.042 0.000 2.788 133 V HA 0.030 4.141 4.120 -0.015 0.000 0.307 133 V C 0.852 176.942 176.094 -0.007 0.000 1.069 133 V CA 0.310 62.585 62.300 -0.041 0.000 1.173 133 V CB 0.328 32.107 31.823 -0.073 0.000 0.925 133 V HN 0.539 nan 8.190 nan 0.000 0.492 134 T N 4.309 118.864 114.554 0.001 0.000 2.939 134 T HA -0.056 4.285 4.350 -0.015 0.000 0.312 134 T C 1.381 176.096 174.700 0.024 0.000 1.064 134 T CA 0.535 62.645 62.100 0.016 0.000 1.136 134 T CB 0.493 69.373 68.868 0.020 0.000 1.035 134 T HN 1.297 nan 8.240 nan 0.000 0.538 135 S N 2.668 118.383 115.700 0.025 0.000 2.603 135 S HA -0.026 4.435 4.470 -0.015 0.000 0.229 135 S C 2.070 176.689 174.600 0.031 0.000 0.972 135 S CA 0.663 58.880 58.200 0.028 0.000 0.935 135 S CB -0.139 63.076 63.200 0.024 0.000 0.769 135 S HN 0.654 nan 8.310 nan 0.000 0.536 136 S N 1.372 117.091 115.700 0.031 0.000 2.447 136 S HA 0.140 4.601 4.470 -0.015 0.000 0.233 136 S C 0.802 175.428 174.600 0.044 0.000 1.006 136 S CA 0.298 58.518 58.200 0.033 0.000 0.957 136 S CB -0.457 62.761 63.200 0.031 0.000 0.773 136 S HN 0.683 nan 8.310 nan 0.000 0.507 137 M N 3.587 123.220 119.600 0.054 0.000 2.269 137 M HA 0.015 4.486 4.480 -0.015 0.000 0.350 137 M C 0.388 176.730 176.300 0.070 0.000 1.429 137 M CA 0.231 55.578 55.300 0.078 0.000 1.063 137 M CB 0.370 33.033 32.600 0.105 0.000 1.841 137 M HN 0.240 nan 8.290 nan 0.000 0.455 138 T N 2.829 117.423 114.554 0.066 0.000 2.874 138 T HA 0.450 4.791 4.350 -0.015 0.000 0.281 138 T C -2.186 172.547 174.700 0.055 0.000 0.994 138 T CA -1.614 60.516 62.100 0.050 0.000 1.015 138 T CB 0.802 69.692 68.868 0.036 0.000 1.028 138 T HN 0.477 nan 8.240 nan 0.000 0.523 139 P HA -0.064 nan 4.420 nan 0.000 0.216 139 P C 1.490 178.806 177.300 0.028 0.000 1.150 139 P CA 0.829 63.953 63.100 0.039 0.000 0.837 139 P CB 0.094 31.811 31.700 0.028 0.000 0.786 140 E N 0.307 120.517 120.200 0.017 0.000 2.058 140 E HA -0.216 4.125 4.350 -0.015 0.000 0.194 140 E C 2.103 178.695 176.600 -0.015 0.000 0.997 140 E CA 1.654 58.053 56.400 -0.000 0.000 0.801 140 E CB -0.862 28.838 29.700 -0.000 0.000 0.746 140 E HN 0.277 nan 8.360 nan 0.000 0.450 141 Q N -0.803 119.000 119.800 0.005 0.000 2.124 141 Q HA -0.171 4.159 4.340 -0.015 0.000 0.202 141 Q C 2.184 178.157 176.000 -0.045 0.000 0.977 141 Q CA 1.664 57.463 55.803 -0.008 0.000 0.850 141 Q CB -0.261 28.511 28.738 0.057 0.000 0.901 141 Q HN 0.297 nan 8.270 nan 0.000 0.429 142 M N 0.663 120.297 119.600 0.057 0.000 2.086 142 M HA -0.205 4.266 4.480 -0.015 0.000 0.261 142 M C 1.888 178.162 176.300 -0.043 0.000 1.067 142 M CA 1.682 57.052 55.300 0.116 0.000 1.116 142 M CB -0.100 32.593 32.600 0.154 0.000 1.348 142 M HN -0.017 nan 8.290 nan 0.000 0.407 143 Q N 0.277 120.054 119.800 -0.039 0.000 2.061 143 Q HA -0.228 4.103 4.340 -0.015 0.000 0.204 143 Q C 2.192 178.113 176.000 -0.132 0.000 0.984 143 Q CA 2.226 57.994 55.803 -0.059 0.000 0.846 143 Q CB -0.692 28.026 28.738 -0.033 0.000 0.902 143 Q HN 0.729 nan 8.270 nan 0.000 0.421 144 Q N -0.724 118.976 119.800 -0.167 0.000 2.084 144 Q HA -0.102 4.229 4.340 -0.015 0.000 0.202 144 Q C 2.099 177.879 176.000 -0.366 0.000 0.978 144 Q CA 1.257 56.939 55.803 -0.203 0.000 0.844 144 Q CB -0.330 28.316 28.738 -0.154 0.000 0.898 144 Q HN 0.490 nan 8.270 nan 0.000 0.426 145 G N 1.090 109.456 108.800 -0.724 0.000 2.418 145 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.217 145 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.217 145 G C 1.418 175.880 174.900 -0.730 0.000 1.158 145 G CA 0.562 44.807 45.100 -1.426 0.000 0.771 145 G HN 0.222 nan 8.290 nan 0.000 0.545 146 I N 0.239 120.566 120.570 -0.405 0.000 2.208 146 I HA -0.161 4.000 4.170 -0.015 0.000 0.245 146 I C 2.404 178.473 176.117 -0.079 0.000 1.097 146 I CA 1.271 62.519 61.300 -0.086 0.000 1.363 146 I CB -0.063 37.930 38.000 -0.011 0.000 1.051 146 I HN 0.114 nan 8.210 nan 0.000 0.413 147 K N 0.709 121.039 120.400 -0.117 0.000 2.487 147 K HA 0.141 4.452 4.320 -0.015 0.000 0.192 147 K C 1.095 177.646 176.600 -0.081 0.000 1.027 147 K CA 0.581 56.822 56.287 -0.077 0.000 1.054 147 K CB 0.115 32.572 32.500 -0.071 0.000 0.824 147 K HN 0.438 nan 8.250 nan 0.000 0.510 148 G N 2.105 110.836 108.800 -0.114 0.000 2.198 148 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.260 148 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.260 148 G C 0.386 175.234 174.900 -0.086 0.000 1.025 148 G CA 0.374 45.425 45.100 -0.082 0.000 0.769 148 G HN 0.309 nan 8.290 nan 0.000 0.507 149 K N -0.959 119.368 120.400 -0.121 0.000 2.438 149 K HA 0.283 4.594 4.320 -0.015 0.000 0.205 149 K C 0.632 177.173 176.600 -0.099 0.000 1.033 149 K CA -0.586 55.647 56.287 -0.089 0.000 1.089 149 K CB 0.971 33.427 32.500 -0.074 0.000 0.857 149 K HN 0.364 nan 8.250 nan 0.000 0.522 150 L N 3.420 124.556 121.223 -0.146 0.000 2.360 150 L HA 0.196 4.526 4.340 -0.015 0.000 0.276 150 L C -2.497 174.345 176.870 -0.046 0.000 1.121 150 L CA -1.621 53.149 54.840 -0.117 0.000 0.845 150 L CB 0.249 42.195 42.059 -0.188 0.000 1.143 150 L HN -0.102 nan 8.230 nan 0.000 0.452 151 P HA 0.142 nan 4.420 nan 0.000 0.268 151 P C -2.206 175.102 177.300 0.013 0.000 1.204 151 P CA -1.023 62.073 63.100 -0.006 0.000 0.768 151 P CB 0.137 31.835 31.700 -0.004 0.000 0.842 152 P HA -0.242 nan 4.420 nan 0.000 0.216 152 P C 1.064 178.382 177.300 0.030 0.000 1.154 152 P CA 1.657 64.773 63.100 0.025 0.000 0.865 152 P CB -0.158 31.550 31.700 0.014 0.000 0.789 153 D N -0.429 119.983 120.400 0.021 0.000 2.144 153 D HA -0.206 4.425 4.640 -0.015 0.000 0.199 153 D C 1.787 178.106 176.300 0.031 0.000 0.984 153 D CA 1.421 55.434 54.000 0.022 0.000 0.834 153 D CB -1.216 39.593 40.800 0.015 0.000 0.955 153 D HN 0.271 nan 8.370 nan 0.000 0.465 154 Q N -0.301 119.520 119.800 0.034 0.000 2.123 154 Q HA -0.099 4.232 4.340 -0.015 0.000 0.199 154 Q C 2.112 178.156 176.000 0.073 0.000 0.966 154 Q CA 0.865 56.696 55.803 0.046 0.000 0.845 154 Q CB -0.197 28.563 28.738 0.037 0.000 0.907 154 Q HN 0.316 nan 8.270 nan 0.000 0.439 155 N N 1.365 120.118 118.700 0.089 0.000 2.025 155 N HA -0.234 4.496 4.740 -0.015 0.000 0.194 155 N C 1.740 177.305 175.510 0.092 0.000 1.044 155 N CA 1.352 54.481 53.050 0.132 0.000 0.851 155 N CB -0.083 38.491 38.487 0.145 0.000 1.036 155 N HN 0.244 nan 8.380 nan 0.000 0.422 156 E N 0.623 120.863 120.200 0.067 0.000 2.097 156 E HA -0.180 4.161 4.350 -0.015 0.000 0.196 156 E C 1.694 178.319 176.600 0.043 0.000 1.000 156 E CA 1.414 57.844 56.400 0.050 0.000 0.804 156 E CB -0.236 29.486 29.700 0.036 0.000 0.740 156 E HN 0.418 nan 8.360 nan 0.000 0.454 157 A N 1.066 123.911 122.820 0.042 0.000 1.930 157 A HA -0.100 4.210 4.320 -0.015 0.000 0.217 157 A C 2.425 180.033 177.584 0.039 0.000 1.175 157 A CA 1.117 53.176 52.037 0.036 0.000 0.627 157 A CB -0.577 18.443 19.000 0.033 0.000 0.815 157 A HN 0.304 nan 8.150 nan 0.000 0.443 158 L N -0.892 120.363 121.223 0.054 0.000 2.056 158 L HA -0.143 4.188 4.340 -0.015 0.000 0.207 158 L C 3.090 179.980 176.870 0.033 0.000 1.078 158 L CA 0.955 55.826 54.840 0.052 0.000 0.749 158 L CB -0.491 41.616 42.059 0.081 0.000 0.901 158 L HN 0.425 nan 8.230 nan 0.000 0.433 159 A N 0.063 122.903 122.820 0.035 0.000 1.902 159 A HA -0.172 4.139 4.320 -0.015 0.000 0.217 159 A C 2.526 180.118 177.584 0.013 0.000 1.181 159 A CA 1.737 53.786 52.037 0.019 0.000 0.623 159 A CB -0.729 18.292 19.000 0.035 0.000 0.818 159 A HN 0.390 nan 8.150 nan 0.000 0.443 160 A N -0.404 122.428 122.820 0.021 0.000 1.902 160 A HA -0.194 4.117 4.320 -0.015 0.000 0.217 160 A C 2.044 179.637 177.584 0.015 0.000 1.181 160 A CA 1.833 53.880 52.037 0.016 0.000 0.623 160 A CB -0.562 18.449 19.000 0.019 0.000 0.818 160 A HN 0.675 nan 8.150 nan 0.000 0.443 161 E N -0.751 119.460 120.200 0.018 0.000 2.110 161 E HA -0.153 4.187 4.350 -0.015 0.000 0.193 161 E C 1.912 178.523 176.600 0.018 0.000 0.988 161 E CA 1.584 57.995 56.400 0.019 0.000 0.804 161 E CB -0.126 29.587 29.700 0.021 0.000 0.745 161 E HN 0.576 nan 8.360 nan 0.000 0.458 162 T N 0.371 114.933 114.554 0.012 0.000 2.674 162 T HA -0.129 4.212 4.350 -0.015 0.000 0.265 162 T C 1.944 176.651 174.700 0.013 0.000 1.039 162 T CA 1.379 63.483 62.100 0.007 0.000 1.150 162 T CB -0.260 68.599 68.868 -0.015 0.000 0.864 162 T HN 0.024 nan 8.240 nan 0.000 0.427 163 V N 1.583 121.497 119.914 -0.001 0.000 2.255 163 V HA -0.128 3.983 4.120 -0.015 0.000 0.247 163 V C 2.493 178.609 176.094 0.037 0.000 1.051 163 V CA 1.594 63.893 62.300 -0.001 0.000 1.018 163 V CB -0.681 31.132 31.823 -0.016 0.000 0.641 163 V HN 0.423 nan 8.190 nan 0.000 0.445 164 L N 0.055 121.294 121.223 0.027 0.000 2.275 164 L HA -0.108 4.223 4.340 -0.015 0.000 0.215 164 L C 2.149 179.039 176.870 0.033 0.000 1.119 164 L CA 1.304 56.160 54.840 0.028 0.000 0.790 164 L CB -0.509 41.560 42.059 0.017 0.000 0.919 164 L HN 0.451 nan 8.230 nan 0.000 0.443 165 N N -1.282 117.444 118.700 0.042 0.000 2.336 165 N HA -0.101 4.629 4.740 -0.015 0.000 0.189 165 N C 0.500 176.040 175.510 0.050 0.000 1.113 165 N CA -0.175 52.895 53.050 0.033 0.000 0.858 165 N CB 0.332 38.835 38.487 0.028 0.000 0.970 165 N HN 0.352 nan 8.380 nan 0.000 0.471 166 H N 1.332 120.386 119.070 -0.027 0.000 2.722 166 H HA 0.099 4.646 4.556 -0.016 0.000 0.328 166 H C -0.786 174.524 175.328 -0.029 0.000 1.067 166 H CA 0.501 56.529 56.048 -0.034 0.000 1.447 166 H CB 0.736 30.468 29.762 -0.049 0.000 1.469 166 H HN -0.068 nan 8.280 nan 0.000 0.544 167 K N 7.459 127.499 120.400 -0.599 0.000 2.572 167 K HA 0.267 4.578 4.320 -0.015 0.000 0.244 167 K C -2.385 173.873 176.600 -0.571 0.000 0.965 167 K CA -1.922 54.096 56.287 -0.449 0.000 0.943 167 K CB 1.384 33.762 32.500 -0.203 0.000 1.154 167 K HN 0.582 nan 8.250 nan 0.000 0.447 168 P HA -0.044 nan 4.420 nan 0.000 0.267 168 P C -0.094 177.135 177.300 -0.118 0.000 1.201 168 P CA -0.345 62.607 63.100 -0.247 0.000 0.775 168 P CB 0.570 32.225 31.700 -0.075 0.000 0.854 169 V N 2.185 122.079 119.914 -0.033 0.000 2.924 169 V HA 0.008 4.119 4.120 -0.015 0.000 0.305 169 V C 0.917 177.018 176.094 0.012 0.000 1.073 169 V CA 0.090 62.388 62.300 -0.002 0.000 1.098 169 V CB 0.316 32.160 31.823 0.036 0.000 1.000 169 V HN 0.531 nan 8.190 nan 0.000 0.484 170 Q N 5.524 125.331 119.800 0.012 0.000 2.377 170 Q HA 0.302 4.633 4.340 -0.015 0.000 0.249 170 Q C -2.232 173.789 176.000 0.035 0.000 1.005 170 Q CA -1.404 54.410 55.803 0.019 0.000 0.912 170 Q CB 1.038 29.782 28.738 0.010 0.000 1.223 170 Q HN 0.537 nan 8.270 nan 0.000 0.459 171 P HA 0.033 nan 4.420 nan 0.000 0.274 171 P C -0.546 176.782 177.300 0.047 0.000 1.256 171 P CA -0.379 62.754 63.100 0.056 0.000 0.795 171 P CB 0.901 32.643 31.700 0.070 0.000 1.038 172 L N 0.803 122.057 121.223 0.051 0.000 2.453 172 L HA 0.108 4.439 4.340 -0.015 0.000 0.272 172 L C 1.553 178.454 176.870 0.052 0.000 1.182 172 L CA 0.103 54.973 54.840 0.049 0.000 0.858 172 L CB 0.304 42.397 42.059 0.057 0.000 1.120 172 L HN 0.555 nan 8.230 nan 0.000 0.474 173 T N -0.227 114.355 114.554 0.046 0.000 2.828 173 T HA 0.277 4.618 4.350 -0.015 0.000 0.290 173 T C 1.148 175.885 174.700 0.062 0.000 1.019 173 T CA -0.150 61.979 62.100 0.048 0.000 1.031 173 T CB 1.492 70.382 68.868 0.037 0.000 1.001 173 T HN 0.654 nan 8.240 nan 0.000 0.531 174 A N 1.727 124.587 122.820 0.067 0.000 2.067 174 A HA 0.042 4.352 4.320 -0.015 0.000 0.219 174 A C 2.265 179.901 177.584 0.088 0.000 1.158 174 A CA 0.823 52.914 52.037 0.091 0.000 0.661 174 A CB -0.776 18.275 19.000 0.086 0.000 0.801 174 A HN 0.807 nan 8.150 nan 0.000 0.452 175 M N -0.864 118.773 119.600 0.062 0.000 2.557 175 M HA -0.033 4.438 4.480 -0.015 0.000 0.259 175 M C 1.662 177.985 176.300 0.038 0.000 1.086 175 M CA 0.996 56.324 55.300 0.047 0.000 1.096 175 M CB -0.882 31.735 32.600 0.028 0.000 1.424 175 M HN 0.522 nan 8.290 nan 0.000 0.488 176 Q N -0.397 119.430 119.800 0.045 0.000 2.403 176 Q HA 0.158 4.489 4.340 -0.015 0.000 0.203 176 Q C 0.829 176.849 176.000 0.033 0.000 0.932 176 Q CA -0.048 55.776 55.803 0.035 0.000 0.945 176 Q CB 0.475 29.235 28.738 0.037 0.000 1.045 176 Q HN 0.460 nan 8.270 nan 0.000 0.511 177 G N 0.923 109.751 108.800 0.046 0.000 2.597 177 G HA2 0.471 4.422 3.960 -0.015 0.000 0.317 177 G HA3 0.471 4.422 3.960 -0.015 0.000 0.317 177 G C -2.726 172.115 174.900 -0.098 0.000 1.230 177 G CA -1.336 43.765 45.100 0.002 0.000 0.996 177 G HN -0.105 nan 8.290 nan 0.000 0.490 178 P HA 0.007 nan 4.420 nan 0.000 0.269 178 P C -0.158 177.085 177.300 -0.095 0.000 1.215 178 P CA -0.254 62.717 63.100 -0.215 0.000 0.780 178 P CB 0.929 32.436 31.700 -0.321 0.000 0.898 179 Y N 3.086 123.333 120.300 -0.087 0.000 2.109 179 Y HA -0.012 4.529 4.550 -0.015 0.000 0.285 179 Y C 0.567 176.459 175.900 -0.013 0.000 1.131 179 Y CA 1.600 59.681 58.100 -0.032 0.000 1.121 179 Y CB 0.131 38.578 38.460 -0.022 0.000 0.987 179 Y HN 0.219 nan 8.280 nan 0.000 0.495 180 K N -0.222 120.011 120.400 -0.279 0.000 2.443 180 K HA 0.622 4.933 4.320 -0.015 0.000 0.251 180 K C -1.805 174.767 176.600 -0.046 0.000 0.972 180 K CA -1.082 55.037 56.287 -0.281 0.000 0.833 180 K CB 3.020 35.261 32.500 -0.432 0.000 1.317 180 K HN -0.175 nan 8.250 nan 0.000 0.441 181 V N 1.002 120.951 119.914 0.058 0.000 2.569 181 V HA 0.164 4.274 4.120 -0.015 0.000 0.301 181 V C -0.411 175.741 176.094 0.098 0.000 1.044 181 V CA -0.820 61.550 62.300 0.117 0.000 0.874 181 V CB 1.700 33.668 31.823 0.241 0.000 1.002 181 V HN 0.807 nan 8.190 nan 0.000 0.424 182 S N 6.192 121.923 115.700 0.053 0.000 2.494 182 S HA 0.412 4.872 4.470 -0.015 0.000 0.312 182 S C 0.011 174.616 174.600 0.009 0.000 1.121 182 S CA -0.492 57.726 58.200 0.031 0.000 1.068 182 S CB -0.562 62.654 63.200 0.026 0.000 1.141 182 S HN 0.530 nan 8.310 nan 0.000 0.527 183 I N 5.291 125.841 120.570 -0.033 0.000 2.329 183 I HA 0.172 4.332 4.170 -0.015 0.000 0.295 183 I C 0.380 176.427 176.117 -0.116 0.000 1.109 183 I CA -0.196 61.027 61.300 -0.128 0.000 1.297 183 I CB 0.360 38.155 38.000 -0.341 0.000 1.433 183 I HN 0.642 nan 8.210 nan 0.000 0.509 184 D N 4.546 124.915 120.400 -0.051 0.000 2.527 184 D HA 0.088 4.719 4.640 -0.015 0.000 0.224 184 D C 1.477 177.779 176.300 0.004 0.000 1.217 184 D CA -0.119 53.867 54.000 -0.024 0.000 0.819 184 D CB 0.351 41.151 40.800 0.000 0.000 1.061 184 D HN 0.393 nan 8.370 nan 0.000 0.515 185 A N 0.657 123.496 122.820 0.032 0.000 2.042 185 A HA -0.074 4.236 4.320 -0.015 0.000 0.222 185 A C 1.826 179.450 177.584 0.066 0.000 1.167 185 A CA 1.209 53.292 52.037 0.077 0.000 0.649 185 A CB -0.461 18.636 19.000 0.161 0.000 0.809 185 A HN 0.372 nan 8.150 nan 0.000 0.457 186 L N -1.419 119.836 121.223 0.053 0.000 3.069 186 L HA 0.337 4.668 4.340 -0.015 0.000 0.271 186 L C 0.870 177.744 176.870 0.006 0.000 1.201 186 L CA -0.210 54.651 54.840 0.036 0.000 1.015 186 L CB 0.209 42.300 42.059 0.053 0.000 1.371 186 L HN 0.265 nan 8.230 nan 0.000 0.574 187 A N 0.603 123.422 122.820 -0.002 0.000 2.573 187 A HA 0.088 4.399 4.320 -0.015 0.000 0.250 187 A C 0.239 177.821 177.584 -0.003 0.000 1.049 187 A CA 1.137 53.171 52.037 -0.004 0.000 0.767 187 A CB 0.110 19.111 19.000 0.002 0.000 0.965 187 A HN 0.463 nan 8.150 nan 0.000 0.514 188 D N 0.678 121.073 120.400 -0.009 0.000 2.377 188 D HA 0.013 4.644 4.640 -0.015 0.000 0.098 188 D C 1.484 177.747 176.300 -0.062 0.000 1.462 188 D CA 0.298 54.283 54.000 -0.026 0.000 1.354 188 D CB -0.371 40.416 40.800 -0.022 0.000 2.416 188 D HN 0.389 nan 8.370 nan 0.000 0.206 189 K N -1.258 119.082 120.400 -0.100 0.000 2.211 189 K HA 0.002 4.313 4.320 -0.015 0.000 0.203 189 K C -0.268 176.074 176.600 -0.430 0.000 1.050 189 K CA 0.944 57.067 56.287 -0.273 0.000 0.945 189 K CB 0.094 32.392 32.500 -0.338 0.000 0.732 189 K HN 0.194 nan 8.250 nan 0.000 0.451 190 Y N 0.592 120.830 120.300 -0.103 0.000 2.630 190 Y HA 0.278 4.818 4.550 -0.015 0.000 0.337 190 Y C 0.184 176.050 175.900 -0.057 0.000 1.051 190 Y CA -1.427 56.623 58.100 -0.084 0.000 1.121 190 Y CB 0.986 39.330 38.460 -0.194 0.000 1.299 190 Y HN -0.153 nan 8.280 nan 0.000 0.498 191 E N 1.459 121.767 120.200 0.181 0.000 2.410 191 E HA 0.183 4.523 4.350 -0.015 0.000 0.255 191 E C -2.418 174.238 176.600 0.092 0.000 1.194 191 E CA -1.625 54.839 56.400 0.106 0.000 0.955 191 E CB -0.162 29.599 29.700 0.102 0.000 0.988 191 E HN 0.294 nan 8.360 nan 0.000 0.461 192 P HA -0.017 nan 4.420 nan 0.000 0.269 192 P C -0.427 176.903 177.300 0.050 0.000 1.215 192 P CA 0.124 63.240 63.100 0.026 0.000 0.780 192 P CB 0.509 32.218 31.700 0.016 0.000 0.898 193 S N 1.870 117.580 115.700 0.018 0.000 2.422 193 S HA 0.102 4.563 4.470 -0.015 0.000 0.283 193 S C 0.266 174.886 174.600 0.034 0.000 1.163 193 S CA -0.555 57.665 58.200 0.034 0.000 1.054 193 S CB -1.087 62.105 63.200 -0.012 0.000 0.967 193 S HN 0.366 nan 8.310 nan 0.000 0.499 194 N N 5.139 123.869 118.700 0.051 0.000 2.605 194 N HA 0.098 4.829 4.740 -0.015 0.000 0.258 194 N C -0.751 174.809 175.510 0.083 0.000 1.156 194 N CA -0.372 52.707 53.050 0.048 0.000 1.008 194 N CB 0.017 38.517 38.487 0.022 0.000 1.354 194 N HN 0.516 nan 8.380 nan 0.000 0.509 195 F N 3.088 122.990 119.950 -0.080 0.000 2.504 195 F HA 0.041 4.559 4.527 -0.014 0.000 0.369 195 F C 0.984 176.733 175.800 -0.085 0.000 1.082 195 F CA -0.648 57.291 58.000 -0.102 0.000 1.216 195 F CB 0.609 39.529 39.000 -0.134 0.000 1.108 195 F HN 0.262 nan 8.300 nan 0.000 0.554 196 T N 3.471 117.738 114.554 -0.479 0.000 4.313 196 T HA 0.027 4.367 4.350 -0.015 0.000 0.272 196 T C 1.592 175.877 174.700 -0.692 0.000 1.298 196 T CA -0.218 61.621 62.100 -0.435 0.000 1.124 196 T CB -0.768 68.008 68.868 -0.153 0.000 1.352 196 T HN 0.745 nan 8.240 nan 0.000 1.013 197 H N 2.841 121.343 119.070 -0.946 0.000 2.265 197 H HA -0.155 4.392 4.556 -0.015 0.000 0.293 197 H C 2.231 177.385 175.328 -0.290 0.000 1.089 197 H CA 2.296 57.914 56.048 -0.717 0.000 1.244 197 H CB 0.013 29.648 29.762 -0.213 0.000 1.355 197 H HN 0.562 nan 8.280 nan 0.000 0.485 198 R N 0.349 120.892 120.500 0.071 0.000 2.092 198 R HA -0.075 4.256 4.340 -0.015 0.000 0.231 198 R C 2.759 179.087 176.300 0.047 0.000 1.119 198 R CA 1.116 57.290 56.100 0.123 0.000 0.970 198 R CB -0.120 30.284 30.300 0.175 0.000 0.864 198 R HN 0.220 nan 8.270 nan 0.000 0.440 199 R N -0.599 119.891 120.500 -0.017 0.000 2.081 199 R HA -0.173 4.158 4.340 -0.015 0.000 0.235 199 R C 1.824 178.091 176.300 -0.054 0.000 1.131 199 R CA 1.981 58.063 56.100 -0.030 0.000 0.960 199 R CB -0.280 29.982 30.300 -0.064 0.000 0.856 199 R HN 0.377 nan 8.270 nan 0.000 0.436 200 H N -0.025 118.922 119.070 -0.205 0.000 2.290 200 H HA -0.164 4.383 4.556 -0.016 0.000 0.298 200 H C 1.921 177.198 175.328 -0.084 0.000 1.087 200 H CA 2.414 58.366 56.048 -0.159 0.000 1.291 200 H CB -0.182 29.423 29.762 -0.261 0.000 1.369 200 H HN 0.113 nan 8.280 nan 0.000 0.492 201 M N 0.117 119.751 119.600 0.056 0.000 2.108 201 M HA -0.133 4.338 4.480 -0.015 0.000 0.261 201 M C 2.268 178.591 176.300 0.039 0.000 1.066 201 M CA 1.763 57.091 55.300 0.046 0.000 1.107 201 M CB -0.205 32.439 32.600 0.073 0.000 1.356 201 M HN 0.285 nan 8.290 nan 0.000 0.406 202 A N -1.493 121.347 122.820 0.033 0.000 1.898 202 A HA -0.118 4.192 4.320 -0.015 0.000 0.216 202 A C 2.261 179.850 177.584 0.008 0.000 1.181 202 A CA 1.937 53.989 52.037 0.026 0.000 0.620 202 A CB -1.256 17.761 19.000 0.028 0.000 0.819 202 A HN 0.592 nan 8.150 nan 0.000 0.442 203 S N -0.296 115.395 115.700 -0.016 0.000 2.356 203 S HA -0.116 4.345 4.470 -0.015 0.000 0.223 203 S C 1.985 176.579 174.600 -0.010 0.000 1.032 203 S CA 1.474 59.655 58.200 -0.031 0.000 1.005 203 S CB -0.526 62.624 63.200 -0.083 0.000 0.867 203 S HN 0.469 nan 8.310 nan 0.000 0.449 204 L N 0.569 121.792 121.223 0.000 0.000 2.042 204 L HA -0.126 4.204 4.340 -0.015 0.000 0.210 204 L C 2.808 179.699 176.870 0.034 0.000 1.076 204 L CA 1.705 56.558 54.840 0.021 0.000 0.749 204 L CB -0.441 41.636 42.059 0.031 0.000 0.893 204 L HN 0.414 nan 8.230 nan 0.000 0.432 205 M N -1.380 118.241 119.600 0.035 0.000 2.175 205 M HA -0.158 4.313 4.480 -0.015 0.000 0.264 205 M C 2.214 178.541 176.300 0.045 0.000 1.063 205 M CA 1.242 56.571 55.300 0.048 0.000 1.119 205 M CB -0.282 32.345 32.600 0.046 0.000 1.377 205 M HN 0.132 nan 8.290 nan 0.000 0.415 206 E N 0.616 120.834 120.200 0.030 0.000 2.077 206 E HA -0.138 4.202 4.350 -0.015 0.000 0.193 206 E C 2.031 178.646 176.600 0.025 0.000 0.989 206 E CA 1.068 57.482 56.400 0.023 0.000 0.800 206 E CB -0.098 29.609 29.700 0.012 0.000 0.746 206 E HN 0.424 nan 8.360 nan 0.000 0.452 207 R N 0.411 120.926 120.500 0.025 0.000 2.193 207 R HA -0.089 4.242 4.340 -0.015 0.000 0.229 207 R C 2.222 178.545 176.300 0.039 0.000 1.110 207 R CA 1.037 57.153 56.100 0.026 0.000 0.988 207 R CB -0.361 29.954 30.300 0.026 0.000 0.871 207 R HN 0.347 nan 8.270 nan 0.000 0.458 208 I N -1.752 118.852 120.570 0.056 0.000 4.081 208 I HA 0.238 4.398 4.170 -0.015 0.000 0.333 208 I C 0.358 176.512 176.117 0.061 0.000 1.413 208 I CA -0.632 60.710 61.300 0.070 0.000 1.110 208 I CB 0.205 38.278 38.000 0.121 0.000 1.082 208 I HN -0.231 nan 8.210 nan 0.000 0.402 209 K N 2.647 123.076 120.400 0.048 0.000 2.511 209 K HA 0.155 4.466 4.320 -0.015 0.000 0.280 209 K C 1.232 177.848 176.600 0.027 0.000 1.008 209 K CA 1.340 57.651 56.287 0.040 0.000 1.050 209 K CB 0.141 32.660 32.500 0.031 0.000 0.889 209 K HN 0.560 nan 8.250 nan 0.000 0.484 210 G N 3.070 111.885 108.800 0.026 0.000 2.179 210 G HA2 -0.269 3.681 3.960 -0.015 0.000 0.260 210 G HA3 -0.269 3.681 3.960 -0.015 0.000 0.260 210 G C -0.047 174.855 174.900 0.002 0.000 0.977 210 G CA 0.361 45.468 45.100 0.012 0.000 0.641 210 G HN 0.836 nan 8.290 nan 0.000 0.533 211 D N 0.600 121.004 120.400 0.007 0.000 2.417 211 D HA 0.216 4.847 4.640 -0.015 0.000 0.250 211 D C 1.466 177.745 176.300 -0.035 0.000 1.166 211 D CA 0.119 54.109 54.000 -0.016 0.000 0.881 211 D CB 0.484 41.280 40.800 -0.008 0.000 1.164 211 D HN 0.384 nan 8.370 nan 0.000 0.467 212 K N 2.936 123.301 120.400 -0.058 0.000 2.228 212 K HA -0.108 4.203 4.320 -0.015 0.000 0.202 212 K C 1.669 178.211 176.600 -0.098 0.000 1.051 212 K CA 0.211 56.456 56.287 -0.070 0.000 0.960 212 K CB 0.185 32.632 32.500 -0.089 0.000 0.743 212 K HN 0.315 nan 8.250 nan 0.000 0.458 213 L N 1.181 122.333 121.223 -0.118 0.000 2.027 213 L HA -0.071 4.260 4.340 -0.015 0.000 0.206 213 L C 2.183 179.001 176.870 -0.087 0.000 1.074 213 L CA 1.744 56.511 54.840 -0.122 0.000 0.745 213 L CB -0.769 41.171 42.059 -0.199 0.000 0.898 213 L HN 0.093 nan 8.230 nan 0.000 0.433 214 A N -0.677 122.049 122.820 -0.156 0.000 1.883 214 A HA -0.255 4.056 4.320 -0.015 0.000 0.217 214 A C 2.177 179.491 177.584 -0.450 0.000 1.186 214 A CA 1.983 53.786 52.037 -0.390 0.000 0.624 214 A CB -0.753 18.161 19.000 -0.143 0.000 0.822 214 A HN 0.611 nan 8.150 nan 0.000 0.444 215 E N -0.438 119.678 120.200 -0.139 0.000 2.153 215 E HA -0.100 4.241 4.350 -0.015 0.000 0.194 215 E C 2.259 178.849 176.600 -0.016 0.000 0.988 215 E CA 0.861 57.244 56.400 -0.028 0.000 0.811 215 E CB -0.264 29.452 29.700 0.027 0.000 0.746 215 E HN 0.640 nan 8.360 nan 0.000 0.466 216 A N 0.389 123.167 122.820 -0.070 0.000 1.898 216 A HA -0.119 4.192 4.320 -0.015 0.000 0.216 216 A C 1.713 179.132 177.584 -0.275 0.000 1.181 216 A CA 1.037 52.963 52.037 -0.185 0.000 0.620 216 A CB -0.463 18.326 19.000 -0.351 0.000 0.819 216 A HN 0.187 nan 8.150 nan 0.000 0.442 217 F N -0.639 119.255 119.950 -0.093 0.000 2.743 217 F HA 0.096 4.614 4.527 -0.014 0.000 0.297 217 F C 0.856 176.764 175.800 0.180 0.000 1.131 217 F CA 0.362 58.389 58.000 0.044 0.000 1.426 217 F CB -0.064 38.983 39.000 0.078 0.000 1.116 217 F HN 0.296 nan 8.300 nan 0.000 0.583 218 H N 1.007 120.220 119.070 0.240 0.000 2.680 218 H HA 0.133 4.679 4.556 -0.016 0.000 0.224 218 H C 0.418 175.820 175.328 0.124 0.000 1.866 218 H CA -0.335 55.821 56.048 0.180 0.000 1.302 218 H CB -0.635 29.217 29.762 0.149 0.000 1.709 218 H HN 0.355 nan 8.280 nan 0.000 0.537 219 N N 1.384 120.215 118.700 0.218 0.000 2.295 219 N HA 0.034 4.765 4.740 -0.015 0.000 0.221 219 N C -0.377 175.200 175.510 0.110 0.000 1.129 219 N CA -0.258 52.871 53.050 0.132 0.000 0.836 219 N CB 0.588 39.125 38.487 0.083 0.000 1.040 219 N HN 0.203 nan 8.380 nan 0.000 0.494 220 K N 0.701 121.174 120.400 0.121 0.000 2.375 220 K HA 0.317 4.628 4.320 -0.015 0.000 0.249 220 K C -2.013 174.636 176.600 0.081 0.000 0.942 220 K CA -1.836 54.505 56.287 0.089 0.000 0.806 220 K CB 2.369 34.922 32.500 0.088 0.000 1.227 220 K HN -0.313 nan 8.250 nan 0.000 0.430 221 P HA -0.160 nan 4.420 nan 0.000 0.217 221 P C 0.027 177.363 177.300 0.059 0.000 1.148 221 P CA 1.469 64.602 63.100 0.056 0.000 0.828 221 P CB 0.374 32.100 31.700 0.042 0.000 0.783 222 E N -2.571 117.665 120.200 0.060 0.000 2.476 222 E HA 0.067 4.408 4.350 -0.015 0.000 0.196 222 E C 1.440 178.077 176.600 0.062 0.000 1.029 222 E CA 0.167 56.604 56.400 0.061 0.000 0.896 222 E CB -0.905 28.830 29.700 0.058 0.000 1.012 222 E HN 0.086 nan 8.360 nan 0.000 0.475 223 T N 1.192 115.785 114.554 0.064 0.000 2.685 223 T HA -0.191 4.150 4.350 -0.015 0.000 0.268 223 T C 1.666 176.364 174.700 -0.004 0.000 1.034 223 T CA 1.099 63.231 62.100 0.054 0.000 1.149 223 T CB -0.168 68.755 68.868 0.092 0.000 0.860 223 T HN 0.221 nan 8.240 nan 0.000 0.449 224 L N 0.456 121.658 121.223 -0.034 0.000 2.201 224 L HA -0.083 4.248 4.340 -0.015 0.000 0.212 224 L C 2.806 179.667 176.870 -0.015 0.000 1.105 224 L CA 0.698 55.489 54.840 -0.081 0.000 0.775 224 L CB -0.796 41.215 42.059 -0.079 0.000 0.913 224 L HN 0.422 nan 8.230 nan 0.000 0.440 225 C N 0.094 119.423 119.300 0.049 0.000 2.422 225 C HA -0.096 4.355 4.460 -0.015 0.000 0.279 225 C C 3.019 178.074 174.990 0.109 0.000 1.305 225 C CA 0.584 59.674 59.018 0.121 0.000 1.757 225 C CB -1.170 26.674 27.740 0.173 0.000 1.962 225 C HN 0.598 nan 8.230 nan 0.000 0.499 226 A N 0.502 123.366 122.820 0.074 0.000 2.172 226 A HA -0.095 4.216 4.320 -0.015 0.000 0.216 226 A C 2.066 179.657 177.584 0.013 0.000 1.154 226 A CA 1.908 53.988 52.037 0.072 0.000 0.701 226 A CB -0.818 18.226 19.000 0.073 0.000 0.789 226 A HN 0.583 nan 8.150 nan 0.000 0.465 227 T N -0.955 113.571 114.554 -0.046 0.000 2.699 227 T HA -0.213 4.127 4.350 -0.015 0.000 0.268 227 T C 1.770 176.393 174.700 -0.129 0.000 1.036 227 T CA 1.953 63.995 62.100 -0.097 0.000 1.147 227 T CB -0.416 68.377 68.868 -0.125 0.000 0.862 227 T HN 0.655 nan 8.240 nan 0.000 0.446 228 C N -0.549 118.618 119.300 -0.222 0.000 2.464 228 C HA 0.170 4.620 4.460 -0.015 0.000 0.348 228 C C 1.203 175.862 174.990 -0.553 0.000 1.367 228 C CA -0.580 58.190 59.018 -0.414 0.000 2.012 228 C CB -0.535 26.905 27.740 -0.500 0.000 2.434 228 C HN 0.522 nan 8.230 nan 0.000 0.536 229 H N 2.668 121.640 119.070 -0.164 0.000 2.998 229 H HA 0.153 4.699 4.556 -0.016 0.000 0.241 229 H C 0.518 175.822 175.328 -0.041 0.000 1.852 229 H CA 0.274 56.249 56.048 -0.122 0.000 1.419 229 H CB -0.929 28.821 29.762 -0.021 0.000 1.793 229 H HN 0.739 nan 8.280 nan 0.000 0.553 230 H N -1.050 118.062 119.070 0.071 0.000 2.505 230 H HA 0.352 4.902 4.556 -0.010 0.000 0.358 230 H C 0.244 175.600 175.328 0.046 0.000 1.304 230 H CA -0.981 55.093 56.048 0.043 0.000 1.393 230 H CB 1.204 30.969 29.762 0.006 0.000 1.591 230 H HN 0.233 nan 8.280 nan 0.000 0.595 231 R N -0.397 120.224 120.500 0.202 0.000 3.516 231 R HA -0.191 4.140 4.340 -0.015 0.000 0.271 231 R C -0.785 175.566 176.300 0.085 0.000 1.098 231 R CA 0.826 56.977 56.100 0.086 0.000 0.732 231 R CB -1.872 28.439 30.300 0.019 0.000 1.152 231 R HN 0.856 nan 8.270 nan 0.000 0.455 232 S N -1.648 114.107 115.700 0.092 0.000 2.579 232 S HA 0.698 5.159 4.470 -0.015 0.000 0.272 232 S C -2.785 171.848 174.600 0.056 0.000 1.141 232 S CA -1.628 56.611 58.200 0.064 0.000 0.843 232 S CB 2.574 65.813 63.200 0.066 0.000 1.122 232 S HN -0.074 nan 8.310 nan 0.000 0.468 233 P HA 0.158 nan 4.420 nan 0.000 0.266 233 P C -0.544 176.779 177.300 0.038 0.000 1.193 233 P CA -0.289 62.832 63.100 0.035 0.000 0.770 233 P CB 0.228 31.942 31.700 0.024 0.000 0.836 234 L N 1.940 123.189 121.223 0.043 0.000 2.499 234 L HA 0.213 4.544 4.340 -0.015 0.000 0.273 234 L C 0.774 177.663 176.870 0.030 0.000 1.195 234 L CA 0.971 55.839 54.840 0.046 0.000 0.882 234 L CB 0.199 42.290 42.059 0.053 0.000 1.133 234 L HN 0.492 nan 8.230 nan 0.000 0.483 235 S N 1.590 117.304 115.700 0.024 0.000 2.567 235 S HA 0.525 4.986 4.470 -0.015 0.000 0.270 235 S C 0.200 174.796 174.600 -0.005 0.000 1.152 235 S CA 0.069 58.272 58.200 0.005 0.000 0.835 235 S CB 1.656 64.849 63.200 -0.012 0.000 1.115 235 S HN 0.626 nan 8.310 nan 0.000 0.459 236 A N 1.394 124.209 122.820 -0.008 0.000 2.169 236 A HA 0.291 4.601 4.320 -0.015 0.000 0.212 236 A C 0.989 178.547 177.584 -0.043 0.000 1.153 236 A CA 1.241 53.271 52.037 -0.011 0.000 0.756 236 A CB -0.427 18.572 19.000 -0.002 0.000 0.813 236 A HN 1.312 nan 8.150 nan 0.000 0.471 237 T N -0.319 114.200 114.554 -0.058 0.000 3.585 237 T HA 0.436 4.777 4.350 -0.015 0.000 0.252 237 T C -2.674 171.962 174.700 -0.105 0.000 1.382 237 T CA -1.470 60.582 62.100 -0.079 0.000 1.584 237 T CB 0.615 69.456 68.868 -0.046 0.000 0.892 237 T HN 0.181 nan 8.240 nan 0.000 0.671 238 P HA 0.350 nan 4.420 nan 0.000 0.272 238 P C -2.432 174.788 177.300 -0.134 0.000 1.230 238 P CA -1.004 61.986 63.100 -0.184 0.000 0.788 238 P CB -0.102 31.382 31.700 -0.361 0.000 0.949 239 P HA 0.140 nan 4.420 nan 0.000 0.272 239 P C -0.145 177.168 177.300 0.021 0.000 1.230 239 P CA -0.097 62.997 63.100 -0.010 0.000 0.788 239 P CB 0.359 32.066 31.700 0.011 0.000 0.949 240 K N 0.817 121.239 120.400 0.038 0.000 2.355 240 K HA 0.062 4.372 4.320 -0.015 0.000 0.270 240 K C 1.395 178.043 176.600 0.080 0.000 1.003 240 K CA -0.099 56.232 56.287 0.073 0.000 0.957 240 K CB -0.069 32.473 32.500 0.069 0.000 0.939 240 K HN 0.511 nan 8.250 nan 0.000 0.482 241 C N 1.417 120.767 119.300 0.084 0.000 2.401 241 C HA -0.140 4.311 4.460 -0.015 0.000 0.276 241 C C 2.466 177.490 174.990 0.057 0.000 1.233 241 C CA 1.300 60.339 59.018 0.035 0.000 1.753 241 C CB -1.295 26.326 27.740 -0.198 0.000 2.029 241 C HN 0.992 nan 8.230 nan 0.000 0.478 242 G N -0.253 108.563 108.800 0.027 0.000 2.501 242 G HA2 -0.166 3.785 3.960 -0.015 0.000 0.220 242 G HA3 -0.166 3.785 3.960 -0.015 0.000 0.220 242 G C 1.747 176.664 174.900 0.027 0.000 1.114 242 G CA 1.147 46.265 45.100 0.030 0.000 0.757 242 G HN 0.569 nan 8.290 nan 0.000 0.559 243 S N -1.240 114.477 115.700 0.029 0.000 2.461 243 S HA -0.034 4.427 4.470 -0.015 0.000 0.228 243 S C 1.985 176.573 174.600 -0.020 0.000 1.005 243 S CA 0.778 58.983 58.200 0.009 0.000 0.942 243 S CB -0.032 63.176 63.200 0.013 0.000 0.776 243 S HN 0.551 nan 8.310 nan 0.000 0.514 244 C N -0.370 118.908 119.300 -0.036 0.000 3.123 244 C HA 0.312 4.762 4.460 -0.015 0.000 0.399 244 C C 0.513 175.322 174.990 -0.302 0.000 1.320 244 C CA -0.568 58.357 59.018 -0.155 0.000 1.949 244 C CB -0.419 27.212 27.740 -0.180 0.000 2.692 244 C HN 0.474 nan 8.230 nan 0.000 0.623 245 H N 2.247 121.282 119.070 -0.059 0.000 2.594 245 H HA 0.283 4.829 4.556 -0.017 0.000 0.304 245 H C 0.106 175.390 175.328 -0.074 0.000 1.068 245 H CA 0.396 56.394 56.048 -0.083 0.000 1.308 245 H CB 1.142 30.817 29.762 -0.146 0.000 1.409 245 H HN 0.363 nan 8.280 nan 0.000 0.460 246 T N -0.311 114.252 114.554 0.014 0.000 2.910 246 T HA 0.071 4.412 4.350 -0.015 0.000 0.293 246 T C 1.488 176.192 174.700 0.007 0.000 1.015 246 T CA -0.959 61.142 62.100 0.002 0.000 1.094 246 T CB 2.051 70.910 68.868 -0.015 0.000 0.968 246 T HN 0.581 nan 8.240 nan 0.000 0.521 247 K N 0.838 121.239 120.400 0.003 0.000 2.074 247 K HA -0.114 4.197 4.320 -0.015 0.000 0.209 247 K C 0.550 177.147 176.600 -0.005 0.000 1.048 247 K CA 1.294 57.581 56.287 -0.000 0.000 0.926 247 K CB 0.143 32.645 32.500 0.004 0.000 0.713 247 K HN 0.641 nan 8.250 nan 0.000 0.444 248 E N 0.491 120.688 120.200 -0.004 0.000 2.212 248 E HA 0.178 4.519 4.350 -0.015 0.000 0.270 248 E C -0.307 176.290 176.600 -0.005 0.000 0.956 248 E CA -0.834 55.563 56.400 -0.005 0.000 0.825 248 E CB 1.336 31.032 29.700 -0.005 0.000 1.167 248 E HN 0.172 nan 8.360 nan 0.000 0.400 249 I N 2.824 123.392 120.570 -0.005 0.000 2.906 249 I HA -0.186 3.975 4.170 -0.015 0.000 0.301 249 I C 0.756 176.867 176.117 -0.009 0.000 1.221 249 I CA 0.719 62.016 61.300 -0.004 0.000 1.435 249 I CB -0.094 37.904 38.000 -0.004 0.000 1.345 249 I HN 0.239 nan 8.210 nan 0.000 0.558 250 D N 8.020 128.412 120.400 -0.014 0.000 2.232 250 D HA 0.206 4.837 4.640 -0.015 0.000 0.242 250 D C -2.202 174.086 176.300 -0.019 0.000 1.093 250 D CA -2.092 51.896 54.000 -0.020 0.000 0.845 250 D CB 1.407 42.190 40.800 -0.029 0.000 1.124 250 D HN 0.233 nan 8.370 nan 0.000 0.467 251 P HA 0.001 nan 4.420 nan 0.000 0.234 251 P C 0.448 177.738 177.300 -0.017 0.000 1.167 251 P CA 0.771 63.862 63.100 -0.015 0.000 0.763 251 P CB 0.425 32.118 31.700 -0.012 0.000 0.835 252 A N 1.078 123.885 122.820 -0.021 0.000 3.280 252 A HA 0.156 4.467 4.320 -0.015 0.000 0.203 252 A C 0.592 178.159 177.584 -0.028 0.000 2.143 252 A CA 0.041 52.065 52.037 -0.023 0.000 1.168 252 A CB -0.825 18.161 19.000 -0.024 0.000 1.267 252 A HN 0.279 nan 8.150 nan 0.000 0.436 253 N N 0.247 118.926 118.700 -0.035 0.000 2.699 253 N HA 0.532 5.263 4.740 -0.015 0.000 0.232 253 N C -2.839 172.639 175.510 -0.054 0.000 1.027 253 N CA -1.380 51.645 53.050 -0.041 0.000 0.920 253 N CB 1.867 40.330 38.487 -0.040 0.000 1.148 253 N HN 0.233 nan 8.380 nan 0.000 0.509 254 P HA 0.114 nan 4.420 nan 0.000 0.530 254 P C -0.270 177.014 177.300 -0.027 0.000 1.056 254 P CA 0.171 63.251 63.100 -0.034 0.000 2.477 254 P CB 0.016 31.696 31.700 -0.033 0.000 1.158 255 N N -0.372 118.315 118.700 -0.023 0.000 2.515 255 N HA -0.031 4.700 4.740 -0.015 0.000 0.185 255 N C 0.823 176.329 175.510 -0.006 0.000 1.109 255 N CA -0.031 53.011 53.050 -0.014 0.000 0.903 255 N CB -0.504 37.975 38.487 -0.014 0.000 0.969 255 N HN 0.056 nan 8.380 nan 0.000 0.450 256 R N 1.273 121.764 120.500 -0.015 0.000 2.500 256 R HA -0.003 4.327 4.340 -0.015 0.000 0.281 256 R C -2.060 174.274 176.300 0.057 0.000 0.953 256 R CA -0.952 55.149 56.100 0.001 0.000 1.108 256 R CB 0.149 30.406 30.300 -0.073 0.000 0.901 256 R HN 0.170 nan 8.270 nan 0.000 0.410 257 P HA -0.047 nan 4.420 nan 0.000 0.267 257 P C -0.946 176.456 177.300 0.170 0.000 1.200 257 P CA -0.119 63.038 63.100 0.095 0.000 0.772 257 P CB 0.431 32.148 31.700 0.028 0.000 0.855 258 N N 2.590 121.321 118.700 0.051 0.000 2.294 258 N HA 0.002 4.733 4.740 -0.015 0.000 0.248 258 N C 0.833 176.319 175.510 -0.041 0.000 1.300 258 N CA -0.383 52.687 53.050 0.034 0.000 0.925 258 N CB -0.472 38.013 38.487 -0.004 0.000 1.188 258 N HN 0.128 nan 8.380 nan 0.000 0.512 259 L N -0.220 120.965 121.223 -0.062 0.000 2.012 259 L HA -0.119 4.212 4.340 -0.015 0.000 0.210 259 L C 2.346 179.052 176.870 -0.273 0.000 1.073 259 L CA 1.967 56.678 54.840 -0.215 0.000 0.748 259 L CB -1.118 40.871 42.059 -0.117 0.000 0.891 259 L HN 0.858 nan 8.230 nan 0.000 0.431 260 K N -0.922 119.398 120.400 -0.135 0.000 2.020 260 K HA -0.206 4.105 4.320 -0.015 0.000 0.212 260 K C 1.959 178.401 176.600 -0.262 0.000 1.050 260 K CA 1.707 57.895 56.287 -0.166 0.000 0.929 260 K CB -0.322 32.071 32.500 -0.178 0.000 0.714 260 K HN 0.422 nan 8.250 nan 0.000 0.443 261 A N 0.610 123.318 122.820 -0.186 0.000 1.969 261 A HA -0.039 4.272 4.320 -0.015 0.000 0.218 261 A C 2.263 179.756 177.584 -0.151 0.000 1.169 261 A CA 1.665 53.632 52.037 -0.117 0.000 0.635 261 A CB -0.709 18.256 19.000 -0.059 0.000 0.810 261 A HN 0.502 nan 8.150 nan 0.000 0.445 262 A N -0.996 121.637 122.820 -0.311 0.000 1.877 262 A HA -0.103 4.208 4.320 -0.015 0.000 0.216 262 A C 2.096 179.479 177.584 -0.336 0.000 1.186 262 A CA 1.520 53.265 52.037 -0.487 0.000 0.620 262 A CB -0.838 17.551 19.000 -1.019 0.000 0.822 262 A HN 0.634 nan 8.150 nan 0.000 0.443 263 Y N -0.985 119.183 120.300 -0.221 0.000 2.133 263 Y HA -0.237 4.305 4.550 -0.013 0.000 0.287 263 Y C 2.606 178.477 175.900 -0.049 0.000 1.134 263 Y CA 1.715 59.712 58.100 -0.171 0.000 1.133 263 Y CB -0.506 37.867 38.460 -0.145 0.000 0.987 263 Y HN 0.455 nan 8.280 nan 0.000 0.502 264 H N -0.300 118.783 119.070 0.023 0.000 2.290 264 H HA -0.188 4.358 4.556 -0.016 0.000 0.298 264 H C 2.247 177.533 175.328 -0.069 0.000 1.087 264 H CA 1.337 57.370 56.048 -0.025 0.000 1.291 264 H CB -0.238 29.520 29.762 -0.006 0.000 1.369 264 H HN 0.261 nan 8.280 nan 0.000 0.492 265 L N 0.435 121.699 121.223 0.068 0.000 2.079 265 L HA -0.233 4.098 4.340 -0.015 0.000 0.210 265 L C 2.721 179.558 176.870 -0.055 0.000 1.081 265 L CA 1.219 56.056 54.840 -0.006 0.000 0.752 265 L CB -0.370 41.677 42.059 -0.020 0.000 0.896 265 L HN 0.393 nan 8.230 nan 0.000 0.433 266 Q N -0.724 119.024 119.800 -0.086 0.000 2.033 266 Q HA -0.172 4.159 4.340 -0.015 0.000 0.196 266 Q C 2.539 178.427 176.000 -0.186 0.000 0.970 266 Q CA 1.903 57.628 55.803 -0.130 0.000 0.828 266 Q CB 0.041 28.673 28.738 -0.177 0.000 0.895 266 Q HN 0.577 nan 8.270 nan 0.000 0.440 267 C N 0.327 119.495 119.300 -0.219 0.000 2.436 267 C HA -0.135 4.316 4.460 -0.015 0.000 0.277 267 C C 2.667 177.339 174.990 -0.530 0.000 1.241 267 C CA 0.773 59.562 59.018 -0.380 0.000 1.721 267 C CB -0.977 26.571 27.740 -0.321 0.000 2.043 267 C HN 0.587 nan 8.230 nan 0.000 0.472 268 M N 1.179 120.603 119.600 -0.294 0.000 2.229 268 M HA -0.018 4.453 4.480 -0.015 0.000 0.264 268 M C 2.421 178.654 176.300 -0.113 0.000 1.063 268 M CA 1.823 57.008 55.300 -0.190 0.000 1.114 268 M CB -0.810 31.729 32.600 -0.101 0.000 1.387 268 M HN 0.620 nan 8.290 nan 0.000 0.420 269 G N -0.209 108.529 108.800 -0.102 0.000 2.440 269 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.218 269 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.218 269 G C 1.712 176.590 174.900 -0.037 0.000 1.154 269 G CA 1.128 46.198 45.100 -0.052 0.000 0.767 269 G HN 0.553 nan 8.290 nan 0.000 0.552 270 C N 0.112 119.366 119.300 -0.077 0.000 2.453 270 C HA 0.035 4.486 4.460 -0.015 0.000 0.277 270 C C 2.528 177.568 174.990 0.082 0.000 1.262 270 C CA 1.389 60.400 59.018 -0.013 0.000 1.718 270 C CB -1.352 26.376 27.740 -0.020 0.000 2.031 270 C HN 0.642 nan 8.230 nan 0.000 0.480 271 H N -0.205 118.873 119.070 0.012 0.000 2.321 271 H HA -0.248 4.300 4.556 -0.014 0.000 0.295 271 H C 2.351 177.678 175.328 -0.002 0.000 1.102 271 H CA 2.104 58.156 56.048 0.007 0.000 1.266 271 H CB -0.222 29.538 29.762 -0.003 0.000 1.363 271 H HN 0.654 nan 8.280 nan 0.000 0.492 272 Q N 0.788 120.669 119.800 0.135 0.000 2.123 272 Q HA -0.084 4.246 4.340 -0.015 0.000 0.199 272 Q C 2.577 178.607 176.000 0.051 0.000 0.966 272 Q CA 1.241 57.085 55.803 0.068 0.000 0.845 272 Q CB -0.082 28.680 28.738 0.040 0.000 0.907 272 Q HN 0.457 nan 8.270 nan 0.000 0.439 273 G N 1.537 110.367 108.800 0.051 0.000 2.432 273 G HA2 -0.186 3.764 3.960 -0.015 0.000 0.219 273 G HA3 -0.186 3.764 3.960 -0.015 0.000 0.219 273 G C 1.246 176.176 174.900 0.050 0.000 1.135 273 G CA 0.919 46.047 45.100 0.046 0.000 0.767 273 G HN 0.573 nan 8.290 nan 0.000 0.550 274 M N -1.321 118.314 119.600 0.058 0.000 2.869 274 M HA 0.431 4.902 4.480 -0.015 0.000 0.353 274 M C 0.171 176.489 176.300 0.030 0.000 1.224 274 M CA -0.601 54.727 55.300 0.046 0.000 0.917 274 M CB 0.118 32.750 32.600 0.052 0.000 1.322 274 M HN -0.109 nan 8.290 nan 0.000 0.516 275 N N 1.975 120.692 118.700 0.028 0.000 2.698 275 N HA -0.122 4.609 4.740 -0.015 0.000 0.258 275 N C -0.846 174.659 175.510 -0.008 0.000 0.978 275 N CA 0.397 53.454 53.050 0.012 0.000 0.777 275 N CB -0.546 37.944 38.487 0.006 0.000 0.907 275 N HN 0.468 nan 8.380 nan 0.000 0.543 276 V N 0.224 120.129 119.914 -0.015 0.000 2.599 276 V HA 0.030 4.141 4.120 -0.015 0.000 0.300 276 V C 2.078 178.117 176.094 -0.090 0.000 1.034 276 V CA 0.864 63.115 62.300 -0.081 0.000 1.115 276 V CB 1.162 32.875 31.823 -0.184 0.000 0.934 276 V HN 0.527 nan 8.190 nan 0.000 0.485 277 G N 4.991 113.737 108.800 -0.090 0.000 2.402 277 G HA2 -0.080 3.871 3.960 -0.015 0.000 0.216 277 G HA3 -0.080 3.871 3.960 -0.015 0.000 0.216 277 G C 0.748 175.593 174.900 -0.091 0.000 1.162 277 G CA 0.409 45.464 45.100 -0.074 0.000 0.777 277 G HN 0.639 nan 8.290 nan 0.000 0.539 278 R N 0.262 120.683 120.500 -0.131 0.000 2.566 278 R HA 0.323 4.653 4.340 -0.015 0.000 0.271 278 R C -3.227 172.941 176.300 -0.221 0.000 1.071 278 R CA -1.375 54.640 56.100 -0.141 0.000 0.915 278 R CB 2.306 32.548 30.300 -0.097 0.000 1.228 278 R HN -0.003 nan 8.270 nan 0.000 0.449 279 P HA 0.277 nan 4.420 nan 0.000 0.282 279 P C -0.905 176.329 177.300 -0.110 0.000 1.249 279 P CA -0.594 62.423 63.100 -0.138 0.000 0.806 279 P CB 1.051 32.693 31.700 -0.097 0.000 0.984 280 K N 1.836 122.193 120.400 -0.070 0.000 2.120 280 K HA 0.141 4.452 4.320 -0.015 0.000 0.245 280 K C 1.331 177.910 176.600 -0.035 0.000 1.024 280 K CA -0.421 55.840 56.287 -0.042 0.000 0.906 280 K CB 0.168 32.646 32.500 -0.037 0.000 1.051 280 K HN 0.316 nan 8.250 nan 0.000 0.491 281 N N 0.535 119.219 118.700 -0.027 0.000 2.364 281 N HA -0.110 4.621 4.740 -0.015 0.000 0.183 281 N C 1.056 176.513 175.510 -0.089 0.000 1.022 281 N CA 1.224 54.236 53.050 -0.064 0.000 0.883 281 N CB -0.230 38.222 38.487 -0.058 0.000 0.965 281 N HN 0.623 nan 8.380 nan 0.000 0.438 282 T N -2.782 111.737 114.554 -0.058 0.000 3.107 282 T HA 0.117 4.458 4.350 -0.015 0.000 0.249 282 T C 0.206 174.874 174.700 -0.053 0.000 1.096 282 T CA -0.129 61.942 62.100 -0.048 0.000 1.012 282 T CB 0.109 68.963 68.868 -0.023 0.000 0.977 282 T HN -0.107 nan 8.240 nan 0.000 0.527 283 D N 1.569 121.925 120.400 -0.074 0.000 2.896 283 D HA 0.247 4.878 4.640 -0.015 0.000 0.240 283 D C 1.144 177.362 176.300 -0.136 0.000 1.193 283 D CA -0.324 53.629 54.000 -0.079 0.000 0.983 283 D CB -0.211 40.544 40.800 -0.075 0.000 1.074 283 D HN 0.379 nan 8.370 nan 0.000 0.496 284 C N 0.049 119.270 119.300 -0.132 0.000 2.376 284 C HA -0.215 4.236 4.460 -0.015 0.000 0.275 284 C C 2.718 177.510 174.990 -0.330 0.000 1.200 284 C CA 1.589 60.468 59.018 -0.231 0.000 1.756 284 C CB -1.395 26.309 27.740 -0.061 0.000 2.050 284 C HN 0.550 nan 8.230 nan 0.000 0.460 285 T N -1.685 112.810 114.554 -0.099 0.000 3.163 285 T HA -0.081 4.259 4.350 -0.015 0.000 0.260 285 T C 1.217 175.860 174.700 -0.096 0.000 1.156 285 T CA 1.690 63.771 62.100 -0.032 0.000 1.072 285 T CB -0.651 68.267 68.868 0.084 0.000 0.937 285 T HN 0.575 nan 8.240 nan 0.000 0.528 286 T N 0.598 115.064 114.554 -0.147 0.000 2.942 286 T HA 0.000 4.341 4.350 -0.015 0.000 0.265 286 T C 2.033 176.649 174.700 -0.141 0.000 1.062 286 T CA 0.863 62.898 62.100 -0.109 0.000 1.139 286 T CB -0.500 68.314 68.868 -0.091 0.000 0.883 286 T HN 0.540 nan 8.240 nan 0.000 0.468 287 C N 0.895 120.017 119.300 -0.297 0.000 2.512 287 C HA 0.156 4.606 4.460 -0.015 0.000 0.276 287 C C 0.454 175.275 174.990 -0.281 0.000 1.368 287 C CA -0.145 58.691 59.018 -0.302 0.000 1.755 287 C CB -0.815 26.678 27.740 -0.412 0.000 2.008 287 C HN 0.760 nan 8.230 nan 0.000 0.511 288 H N -1.947 117.063 119.070 -0.101 0.000 3.179 288 H HA 0.443 4.989 4.556 -0.016 0.000 0.331 288 H C -1.082 174.254 175.328 0.013 0.000 1.013 288 H CA -0.841 55.168 56.048 -0.065 0.000 1.430 288 H CB -0.319 29.378 29.762 -0.109 0.000 1.895 288 H HN -0.026 nan 8.280 nan 0.000 0.468 289 K N 2.104 122.634 120.400 0.217 0.000 2.448 289 K HA 0.443 4.754 4.320 -0.015 0.000 0.278 289 K C 0.477 177.294 176.600 0.361 0.000 1.009 289 K CA 0.238 56.660 56.287 0.223 0.000 0.995 289 K CB 0.623 33.201 32.500 0.129 0.000 0.917 289 K HN 0.776 nan 8.250 nan 0.000 0.481 290 A N 3.536 126.579 122.820 0.371 0.000 2.483 290 A HA 0.035 4.345 4.320 -0.015 0.000 0.238 290 A C 0.035 177.658 177.584 0.064 0.000 1.070 290 A CA -0.007 52.171 52.037 0.235 0.000 0.770 290 A CB 0.222 19.291 19.000 0.114 0.000 1.008 290 A HN 0.743 nan 8.150 nan 0.000 0.497 291 R N 1.667 122.131 120.500 -0.060 0.000 2.248 291 R HA 0.342 4.672 4.340 -0.015 0.000 0.328 291 R C -1.873 174.402 176.300 -0.042 0.000 1.067 291 R CA -1.153 54.924 56.100 -0.039 0.000 0.924 291 R CB 0.092 30.353 30.300 -0.066 0.000 1.013 291 R HN 0.627 nan 8.270 nan 0.000 0.454 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 292 P CB 0.000 31.700 31.700 0.000 0.000 0.726