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 3glc_1_O DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.906 174.900 0.010 0.000 0.946 10 G CA 0.000 45.113 45.100 0.022 0.000 0.502 11 K N 0.483 120.903 120.400 0.034 0.000 2.259 11 K HA 0.544 4.864 4.320 0.000 0.000 0.249 11 K C -1.700 174.900 176.600 -0.001 0.000 0.942 11 K CA -0.907 55.365 56.287 -0.024 0.000 0.816 11 K CB 2.417 34.911 32.500 -0.009 0.000 1.155 11 K HN 0.074 nan 8.250 nan 0.000 0.428 12 D N 1.992 122.313 120.400 -0.132 0.000 2.454 12 D HA 0.232 4.872 4.640 0.000 0.000 0.247 12 D C -0.516 175.713 176.300 -0.119 0.000 1.129 12 D CA -0.456 53.520 54.000 -0.041 0.000 0.877 12 D CB 0.420 41.206 40.800 -0.023 0.000 1.082 12 D HN 0.353 nan 8.370 nan 0.000 0.537 13 F N 2.251 122.203 119.950 0.002 0.000 2.776 13 F HA 0.216 4.743 4.527 0.000 0.000 0.300 13 F C 1.089 176.891 175.800 0.003 0.000 1.116 13 F CA -0.322 57.680 58.000 0.002 0.000 1.375 13 F CB 0.162 39.163 39.000 0.002 0.000 1.109 13 F HN 0.212 nan 8.300 nan 0.000 0.585 14 R N 0.237 120.830 120.500 0.155 0.000 3.264 14 R HA -0.189 4.151 4.340 0.000 0.000 0.251 14 R C 1.012 177.368 176.300 0.093 0.000 0.971 14 R CA 0.775 56.930 56.100 0.092 0.000 0.658 14 R CB -2.794 27.538 30.300 0.054 0.000 1.095 14 R HN 0.436 nan 8.270 nan 0.000 0.443 15 T N -2.621 111.992 114.554 0.098 0.000 3.113 15 T HA -0.100 4.251 4.350 0.000 0.000 0.263 15 T C 1.233 175.958 174.700 0.041 0.000 1.143 15 T CA 1.096 63.236 62.100 0.066 0.000 1.090 15 T CB -0.035 68.856 68.868 0.040 0.000 0.922 15 T HN 0.482 nan 8.240 nan 0.000 0.521 16 D N 0.195 120.619 120.400 0.040 0.000 2.349 16 D HA -0.001 4.640 4.640 0.000 0.000 0.215 16 D C 0.840 177.156 176.300 0.027 0.000 1.016 16 D CA 0.115 54.132 54.000 0.028 0.000 0.870 16 D CB -0.163 40.653 40.800 0.025 0.000 0.917 16 D HN 0.549 nan 8.370 nan 0.000 0.524 17 Q N 1.065 120.885 119.800 0.033 0.000 2.394 17 Q HA 0.376 4.717 4.340 0.000 0.000 0.261 17 Q C -2.706 173.314 176.000 0.033 0.000 1.023 17 Q CA -1.845 53.976 55.803 0.030 0.000 0.720 17 Q CB 1.918 30.673 28.738 0.029 0.000 1.241 17 Q HN -0.076 nan 8.270 nan 0.000 0.483 18 P HA 0.030 nan 4.420 nan 0.000 0.275 18 P C -1.001 176.317 177.300 0.030 0.000 1.228 18 P CA -0.388 62.729 63.100 0.029 0.000 0.786 18 P CB 0.703 32.416 31.700 0.023 0.000 0.927 19 Q N 1.967 121.787 119.800 0.034 0.000 2.349 19 Q HA 0.057 4.397 4.340 0.000 0.000 0.287 19 Q C -0.484 175.534 176.000 0.031 0.000 1.044 19 Q CA 0.433 56.256 55.803 0.034 0.000 0.918 19 Q CB 0.387 29.147 28.738 0.036 0.000 1.242 19 Q HN 0.295 nan 8.270 nan 0.000 0.405 20 K N 3.440 123.859 120.400 0.033 0.000 2.507 20 K HA 0.293 4.613 4.320 0.000 0.000 0.251 20 K C -1.252 175.371 176.600 0.038 0.000 0.943 20 K CA -0.831 55.475 56.287 0.032 0.000 0.794 20 K CB 1.050 33.568 32.500 0.029 0.000 1.188 20 K HN 0.656 nan 8.250 nan 0.000 0.428 21 N N 3.252 121.975 118.700 0.040 0.000 2.492 21 N HA 0.117 4.857 4.740 0.000 0.000 0.262 21 N C -0.313 175.229 175.510 0.052 0.000 1.202 21 N CA 0.201 53.281 53.050 0.049 0.000 0.926 21 N CB 0.484 39.000 38.487 0.048 0.000 1.078 21 N HN 0.467 nan 8.380 nan 0.000 0.454 22 I N 3.540 124.150 120.570 0.066 0.000 2.312 22 I HA 0.181 4.351 4.170 0.000 0.000 0.291 22 I C -1.592 174.576 176.117 0.085 0.000 1.031 22 I CA -1.674 59.667 61.300 0.069 0.000 1.293 22 I CB 0.503 38.548 38.000 0.075 0.000 1.403 22 I HN 0.284 nan 8.210 nan 0.000 0.484 23 P HA 0.110 nan 4.420 nan 0.000 0.271 23 P C -0.864 176.509 177.300 0.122 0.000 1.218 23 P CA -0.208 62.941 63.100 0.082 0.000 0.780 23 P CB 0.422 32.145 31.700 0.039 0.000 0.901 24 F N 1.988 121.921 119.950 -0.028 0.000 2.405 24 F HA 0.285 4.813 4.527 0.000 0.000 0.355 24 F C 1.304 177.074 175.800 -0.051 0.000 1.121 24 F CA -0.131 57.840 58.000 -0.048 0.000 1.112 24 F CB 1.135 40.096 39.000 -0.065 0.000 1.126 24 F HN 0.380 nan 8.300 nan 0.000 0.481 25 T N 3.009 117.288 114.554 -0.458 0.000 2.990 25 T HA 0.129 4.479 4.350 0.000 0.000 0.250 25 T C 0.603 175.079 174.700 -0.372 0.000 1.041 25 T CA -0.202 61.717 62.100 -0.301 0.000 1.010 25 T CB -0.236 68.501 68.868 -0.219 0.000 1.003 25 T HN 0.374 nan 8.240 nan 0.000 0.499 26 L N 3.340 124.167 121.223 -0.659 0.000 2.667 26 L HA 0.136 4.476 4.340 0.000 0.000 0.278 26 L C 0.596 177.297 176.870 -0.282 0.000 1.217 26 L CA -0.054 54.491 54.840 -0.491 0.000 0.935 26 L CB -0.310 41.416 42.059 -0.556 0.000 1.193 26 L HN 0.271 nan 8.230 nan 0.000 0.493 27 K N 5.218 125.464 120.400 -0.256 0.000 2.441 27 K HA 0.063 4.384 4.320 0.000 0.000 0.273 27 K C 1.140 177.659 176.600 -0.135 0.000 1.090 27 K CA 0.952 57.132 56.287 -0.178 0.000 1.158 27 K CB -0.333 32.056 32.500 -0.184 0.000 0.847 27 K HN 1.035 nan 8.250 nan 0.000 0.483 28 G N 3.093 111.844 108.800 -0.081 0.000 2.166 28 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 28 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 28 G C 0.385 175.278 174.900 -0.012 0.000 0.986 28 G CA 0.308 45.380 45.100 -0.047 0.000 0.683 28 G HN 0.692 nan 8.290 nan 0.000 0.527 29 C N 0.564 119.883 119.300 0.033 0.000 2.863 29 C HA 0.598 5.058 4.460 0.000 0.000 0.284 29 C C 2.298 177.410 174.990 0.204 0.000 1.426 29 C CA 0.057 59.144 59.018 0.115 0.000 1.782 29 C CB -0.320 27.543 27.740 0.204 0.000 2.554 29 C HN 0.726 nan 8.230 nan 0.000 0.566 30 G N 0.480 109.365 108.800 0.141 0.000 2.813 30 G HA2 0.297 4.257 3.960 0.000 0.000 0.209 30 G HA3 0.297 4.257 3.960 0.000 0.000 0.209 30 G C 0.903 175.841 174.900 0.063 0.000 1.150 30 G CA 0.929 46.121 45.100 0.154 0.000 0.785 30 G HN 0.624 nan 8.290 nan 0.000 0.535 31 A N 0.341 123.176 122.820 0.025 0.000 2.956 31 A HA 0.706 5.026 4.320 0.000 0.000 0.294 31 A C -0.082 177.488 177.584 -0.023 0.000 0.993 31 A CA -0.419 51.617 52.037 -0.001 0.000 1.032 31 A CB 0.015 19.017 19.000 0.003 0.000 1.129 31 A HN 0.191 nan 8.150 nan 0.000 0.505 32 L N -0.574 120.613 121.223 -0.060 0.000 2.322 32 L HA 0.458 4.798 4.340 0.000 0.000 0.269 32 L C 0.090 176.902 176.870 -0.097 0.000 1.012 32 L CA -1.121 53.673 54.840 -0.077 0.000 0.815 32 L CB 1.394 43.394 42.059 -0.098 0.000 1.295 32 L HN 0.351 nan 8.230 nan 0.000 0.438 33 D N -0.201 120.167 120.400 -0.053 0.000 2.378 33 D HA -0.109 4.531 4.640 0.000 0.000 0.238 33 D C 0.633 176.918 176.300 -0.024 0.000 1.180 33 D CA 0.319 54.315 54.000 -0.007 0.000 0.895 33 D CB 0.781 41.598 40.800 0.029 0.000 1.192 33 D HN 0.403 nan 8.370 nan 0.000 0.438 34 W N 2.438 123.666 121.300 -0.120 0.000 2.301 34 W HA -0.213 4.447 4.660 0.000 0.000 0.325 34 W C 2.240 178.684 176.519 -0.125 0.000 1.250 34 W CA 2.333 59.597 57.345 -0.135 0.000 1.261 34 W CB -0.715 28.693 29.460 -0.087 0.000 1.157 34 W HN 0.586 nan 8.180 nan 0.000 0.473 35 G N -0.104 108.908 108.800 0.354 0.000 2.440 35 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 35 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 35 G C 1.458 176.343 174.900 -0.026 0.000 1.154 35 G CA 1.233 46.473 45.100 0.233 0.000 0.767 35 G HN 0.397 nan 8.290 nan 0.000 0.552 36 M N -0.170 119.394 119.600 -0.059 0.000 2.175 36 M HA -0.032 4.448 4.480 0.000 0.000 0.264 36 M C 2.733 178.926 176.300 -0.178 0.000 1.063 36 M CA 1.348 56.596 55.300 -0.087 0.000 1.119 36 M CB -0.061 32.502 32.600 -0.062 0.000 1.377 36 M HN 0.256 nan 8.290 nan 0.000 0.415 37 Q N -1.176 118.408 119.800 -0.361 0.000 2.167 37 Q HA -0.169 4.172 4.340 0.000 0.000 0.202 37 Q C 2.140 177.836 176.000 -0.506 0.000 0.970 37 Q CA 1.752 57.178 55.803 -0.628 0.000 0.855 37 Q CB -0.154 27.864 28.738 -1.199 0.000 0.911 37 Q HN 0.552 nan 8.270 nan 0.000 0.438 38 S N 0.399 115.750 115.700 -0.581 0.000 2.371 38 S HA -0.091 4.379 4.470 0.000 0.000 0.224 38 S C 1.843 176.331 174.600 -0.186 0.000 1.029 38 S CA 0.696 58.581 58.200 -0.526 0.000 0.978 38 S CB 0.079 62.834 63.200 -0.741 0.000 0.833 38 S HN 0.259 nan 8.310 nan 0.000 0.466 39 R N 0.326 120.759 120.500 -0.112 0.000 2.081 39 R HA 0.032 4.373 4.340 0.000 0.000 0.235 39 R C 2.348 178.658 176.300 0.016 0.000 1.131 39 R CA 1.574 57.655 56.100 -0.031 0.000 0.960 39 R CB -0.573 29.718 30.300 -0.015 0.000 0.856 39 R HN 0.419 nan 8.270 nan 0.000 0.436 40 L N 0.160 121.417 121.223 0.057 0.000 2.083 40 L HA -0.160 4.181 4.340 0.000 0.000 0.209 40 L C 2.215 179.245 176.870 0.268 0.000 1.083 40 L CA 1.109 56.076 54.840 0.212 0.000 0.752 40 L CB -0.277 41.939 42.059 0.261 0.000 0.899 40 L HN 0.126 nan 8.230 nan 0.000 0.433 41 S N -0.690 115.123 115.700 0.187 0.000 2.474 41 S HA -0.063 4.407 4.470 0.000 0.000 0.235 41 S C 1.949 176.594 174.600 0.076 0.000 0.997 41 S CA 0.726 59.022 58.200 0.159 0.000 0.949 41 S CB -0.143 63.135 63.200 0.130 0.000 0.766 41 S HN 0.374 nan 8.310 nan 0.000 0.517 42 R N 0.366 120.887 120.500 0.035 0.000 2.153 42 R HA 0.168 4.508 4.340 0.000 0.000 0.218 42 R C 1.829 178.111 176.300 -0.029 0.000 1.072 42 R CA 0.826 56.928 56.100 0.003 0.000 0.990 42 R CB -0.240 30.054 30.300 -0.009 0.000 0.889 42 R HN 0.416 nan 8.270 nan 0.000 0.452 43 I N -0.443 120.095 120.570 -0.054 0.000 2.296 43 I HA -0.087 4.083 4.170 0.000 0.000 0.242 43 I C 0.167 176.069 176.117 -0.357 0.000 1.087 43 I CA 0.778 61.925 61.300 -0.255 0.000 1.393 43 I CB 0.151 37.911 38.000 -0.399 0.000 1.093 43 I HN -0.102 nan 8.210 nan 0.000 0.421 44 F N 2.023 121.986 119.950 0.022 0.000 2.361 44 F HA 0.259 4.787 4.527 0.000 0.000 0.364 44 F C 0.607 176.415 175.800 0.014 0.000 1.117 44 F CA -0.927 57.085 58.000 0.019 0.000 1.071 44 F CB 0.081 39.073 39.000 -0.013 0.000 1.188 44 F HN -0.015 nan 8.300 nan 0.000 0.464 45 N N 5.544 124.349 118.700 0.176 0.000 2.359 45 N HA -0.041 4.699 4.740 0.000 0.000 0.261 45 N C -1.805 173.749 175.510 0.074 0.000 1.267 45 N CA -0.758 52.346 53.050 0.090 0.000 0.864 45 N CB 1.246 39.755 38.487 0.037 0.000 1.063 45 N HN 0.230 nan 8.380 nan 0.000 0.474 46 P HA -0.111 nan 4.420 nan 0.000 0.218 46 P C 1.014 178.298 177.300 -0.028 0.000 1.149 46 P CA 1.271 64.359 63.100 -0.020 0.000 0.817 46 P CB 0.313 32.013 31.700 -0.000 0.000 0.785 47 K N -0.525 119.875 120.400 -0.001 0.000 2.025 47 K HA -0.065 4.255 4.320 0.000 0.000 0.207 47 K C 1.995 178.603 176.600 0.014 0.000 1.049 47 K CA 2.221 58.511 56.287 0.005 0.000 0.933 47 K CB -1.631 30.878 32.500 0.015 0.000 0.714 47 K HN 0.329 nan 8.250 nan 0.000 0.438 48 T N -3.372 111.209 114.554 0.045 0.000 3.014 48 T HA 0.213 4.563 4.350 0.000 0.000 0.250 48 T C 1.416 176.140 174.700 0.040 0.000 1.060 48 T CA 0.733 62.875 62.100 0.070 0.000 1.040 48 T CB 0.273 69.251 68.868 0.183 0.000 0.971 48 T HN 0.339 nan 8.240 nan 0.000 0.497 49 G N 1.449 110.271 108.800 0.036 0.000 2.153 49 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 49 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 49 G C -0.097 174.866 174.900 0.105 0.000 0.994 49 G CA 0.624 45.726 45.100 0.004 0.000 0.698 49 G HN 0.730 nan 8.290 nan 0.000 0.521 50 K N -1.074 119.439 120.400 0.187 0.000 2.395 50 K HA 0.804 5.124 4.320 0.000 0.000 0.245 50 K C -0.587 176.137 176.600 0.205 0.000 1.017 50 K CA -0.506 55.883 56.287 0.170 0.000 0.852 50 K CB 2.202 34.653 32.500 -0.081 0.000 1.311 50 K HN 0.088 nan 8.250 nan 0.000 0.452 51 T N 0.231 114.804 114.554 0.032 0.000 2.933 51 T HA 0.408 4.758 4.350 0.000 0.000 0.305 51 T C -1.719 172.921 174.700 -0.100 0.000 1.092 51 T CA -0.609 61.455 62.100 -0.060 0.000 1.008 51 T CB 1.223 69.868 68.868 -0.370 0.000 1.102 51 T HN 0.186 nan 8.240 nan 0.000 0.469 52 V N 5.958 125.866 119.914 -0.010 0.000 2.334 52 V HA 0.536 4.656 4.120 0.000 0.000 0.281 52 V C 0.047 176.155 176.094 0.024 0.000 1.016 52 V CA -0.672 61.629 62.300 0.002 0.000 0.832 52 V CB 1.214 33.075 31.823 0.065 0.000 0.999 52 V HN 0.900 nan 8.190 nan 0.000 0.439 53 M N 5.695 125.301 119.600 0.011 0.000 2.294 53 M HA 0.607 5.087 4.480 0.000 0.000 0.335 53 M C -1.389 174.978 176.300 0.111 0.000 1.079 53 M CA -0.940 54.379 55.300 0.031 0.000 0.982 53 M CB 1.680 34.265 32.600 -0.025 0.000 1.651 53 M HN 0.584 nan 8.290 nan 0.000 0.437 54 L N 5.396 126.731 121.223 0.188 0.000 2.262 54 L HA 0.682 5.023 4.340 0.000 0.000 0.288 54 L C -0.828 176.294 176.870 0.420 0.000 1.035 54 L CA 0.063 55.094 54.840 0.318 0.000 0.820 54 L CB 0.855 43.137 42.059 0.372 0.000 1.204 54 L HN 0.754 nan 8.230 nan 0.000 0.424 55 A N 5.394 128.459 122.820 0.409 0.000 2.274 55 A HA 0.633 4.953 4.320 0.000 0.000 0.309 55 A C -0.463 177.529 177.584 0.682 0.000 1.226 55 A CA -0.421 51.831 52.037 0.359 0.000 0.853 55 A CB -0.124 19.009 19.000 0.222 0.000 1.146 55 A HN 0.824 nan 8.150 nan 0.000 0.518 56 F N 1.021 121.165 119.950 0.324 0.000 2.605 56 F HA 0.277 4.805 4.527 0.000 0.000 0.391 56 F C 0.308 176.284 175.800 0.293 0.000 1.429 56 F CA -0.806 57.397 58.000 0.338 0.000 1.138 56 F CB 0.399 39.453 39.000 0.090 0.000 1.198 56 F HN 0.422 nan 8.300 nan 0.000 0.516 57 D N -0.830 119.635 120.400 0.108 0.000 2.339 57 D HA -0.102 4.538 4.640 0.000 0.000 0.217 57 D C 1.325 177.802 176.300 0.295 0.000 1.050 57 D CA 0.265 54.324 54.000 0.098 0.000 0.856 57 D CB -0.802 40.008 40.800 0.017 0.000 0.922 57 D HN 0.547 nan 8.370 nan 0.000 0.518 58 H N 1.021 120.214 119.070 0.205 0.000 2.466 58 H HA -0.105 4.451 4.556 0.000 0.000 0.297 58 H C 2.104 177.358 175.328 -0.125 0.000 1.113 58 H CA 1.334 57.434 56.048 0.087 0.000 1.273 58 H CB -0.291 29.521 29.762 0.084 0.000 1.371 58 H HN 0.370 nan 8.280 nan 0.000 0.528 59 G N 1.154 110.025 108.800 0.119 0.000 2.498 59 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 59 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 59 G C 1.506 176.425 174.900 0.032 0.000 1.119 59 G CA 0.681 45.794 45.100 0.021 0.000 0.766 59 G HN 0.659 nan 8.290 nan 0.000 0.552 60 Y N 0.670 121.024 120.300 0.090 0.000 2.333 60 Y HA 0.078 4.628 4.550 0.000 0.000 0.290 60 Y C 1.759 177.801 175.900 0.237 0.000 1.144 60 Y CA 1.021 59.212 58.100 0.152 0.000 1.228 60 Y CB -0.478 38.082 38.460 0.167 0.000 0.985 60 Y HN 0.287 nan 8.280 nan 0.000 0.542 61 F N -1.662 118.039 119.950 -0.415 0.000 2.856 61 F HA 0.449 4.977 4.527 0.000 0.000 0.338 61 F C 1.143 176.853 175.800 -0.150 0.000 1.100 61 F CA -0.469 57.367 58.000 -0.273 0.000 1.150 61 F CB -0.065 38.686 39.000 -0.414 0.000 1.101 61 F HN -0.043 nan 8.300 nan 0.000 0.548 62 Q N 1.404 120.791 119.800 -0.689 0.000 2.280 62 Q HA 0.401 4.742 4.340 0.000 0.000 0.228 62 Q C 1.221 177.088 176.000 -0.222 0.000 0.857 62 Q CA 0.222 55.709 55.803 -0.527 0.000 0.939 62 Q CB 1.287 29.629 28.738 -0.660 0.000 1.114 62 Q HN 0.580 nan 8.270 nan 0.000 0.514 63 G N 2.363 111.080 108.800 -0.139 0.000 2.645 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 63 G C -2.562 172.302 174.900 -0.060 0.000 1.322 63 G CA -0.768 44.294 45.100 -0.064 0.000 0.898 63 G HN 0.116 nan 8.290 nan 0.000 0.573 64 P HA 0.369 nan 4.420 nan 0.000 0.268 64 P C 0.162 177.435 177.300 -0.044 0.000 1.485 64 P CA 0.436 63.514 63.100 -0.035 0.000 1.102 64 P CB 0.770 32.456 31.700 -0.024 0.000 1.501 65 T N 2.260 116.781 114.554 -0.055 0.000 2.899 65 T HA 0.209 4.559 4.350 0.000 0.000 0.284 65 T C 0.125 174.808 174.700 -0.029 0.000 1.004 65 T CA -0.236 61.837 62.100 -0.046 0.000 1.043 65 T CB 0.108 68.945 68.868 -0.051 0.000 1.013 65 T HN 0.146 nan 8.240 nan 0.000 0.518 66 T N 3.197 117.756 114.554 0.009 0.000 2.792 66 T HA 0.396 4.747 4.350 0.000 0.000 0.286 66 T C 1.402 176.157 174.700 0.093 0.000 0.970 66 T CA 0.944 63.065 62.100 0.035 0.000 1.187 66 T CB -0.190 68.704 68.868 0.043 0.000 0.915 66 T HN 1.068 nan 8.240 nan 0.000 0.529 67 G N 2.898 111.723 108.800 0.043 0.000 2.254 67 G HA2 -0.206 3.754 3.960 0.000 0.000 0.225 67 G HA3 -0.206 3.754 3.960 0.000 0.000 0.225 67 G C 0.576 175.361 174.900 -0.191 0.000 1.003 67 G CA -0.140 44.996 45.100 0.059 0.000 0.622 67 G HN 0.649 nan 8.290 nan 0.000 0.507 68 L N 0.761 121.838 121.223 -0.243 0.000 2.910 68 L HA 0.359 4.699 4.340 0.000 0.000 0.252 68 L C 1.911 178.705 176.870 -0.127 0.000 1.195 68 L CA 0.104 54.776 54.840 -0.280 0.000 1.003 68 L CB 0.465 42.328 42.059 -0.326 0.000 1.328 68 L HN 0.144 nan 8.230 nan 0.000 0.540 69 E N 0.661 120.808 120.200 -0.089 0.000 2.077 69 E HA -0.062 4.288 4.350 0.000 0.000 0.193 69 E C 0.512 177.084 176.600 -0.047 0.000 0.989 69 E CA 1.017 57.385 56.400 -0.052 0.000 0.800 69 E CB 0.157 29.834 29.700 -0.038 0.000 0.746 69 E HN 0.113 nan 8.360 nan 0.000 0.452 70 R N 0.857 121.319 120.500 -0.063 0.000 2.443 70 R HA 0.214 4.554 4.340 0.000 0.000 0.287 70 R C 0.407 176.657 176.300 -0.084 0.000 1.425 70 R CA -0.189 55.878 56.100 -0.055 0.000 1.300 70 R CB 0.492 30.762 30.300 -0.050 0.000 1.129 70 R HN 0.116 nan 8.270 nan 0.000 0.577 71 I N 1.343 121.874 120.570 -0.066 0.000 2.264 71 I HA -0.285 3.885 4.170 0.000 0.000 0.248 71 I C 1.802 177.854 176.117 -0.109 0.000 1.111 71 I CA 1.569 62.812 61.300 -0.095 0.000 1.382 71 I CB -0.480 37.542 38.000 0.035 0.000 1.060 71 I HN 0.443 nan 8.210 nan 0.000 0.418 72 D N 0.725 121.097 120.400 -0.046 0.000 2.219 72 D HA -0.160 4.480 4.640 0.000 0.000 0.205 72 D C 1.995 178.244 176.300 -0.085 0.000 0.970 72 D CA 1.180 55.159 54.000 -0.035 0.000 0.851 72 D CB -0.215 40.586 40.800 0.001 0.000 0.943 72 D HN 0.393 nan 8.370 nan 0.000 0.488 73 I N -0.462 120.049 120.570 -0.099 0.000 3.194 73 I HA 0.000 4.170 4.170 0.000 0.000 0.271 73 I C 2.021 178.057 176.117 -0.135 0.000 1.150 73 I CA 0.105 61.346 61.300 -0.099 0.000 1.440 73 I CB -0.027 37.933 38.000 -0.067 0.000 1.276 73 I HN -0.136 nan 8.210 nan 0.000 0.457 74 N N 0.737 119.350 118.700 -0.146 0.000 2.207 74 N HA -0.013 4.727 4.740 0.000 0.000 0.182 74 N C 1.608 176.987 175.510 -0.219 0.000 1.020 74 N CA 1.255 54.216 53.050 -0.149 0.000 0.858 74 N CB 0.310 38.721 38.487 -0.126 0.000 0.991 74 N HN 0.103 nan 8.380 nan 0.000 0.427 75 I N -0.147 120.220 120.570 -0.337 0.000 3.081 75 I HA 0.206 4.377 4.170 0.000 0.000 0.274 75 I C 2.074 177.638 176.117 -0.923 0.000 1.178 75 I CA 0.388 61.380 61.300 -0.514 0.000 1.460 75 I CB -1.487 36.150 38.000 -0.605 0.000 1.137 75 I HN 0.027 nan 8.210 nan 0.000 0.443 76 A N 2.362 124.626 122.820 -0.928 0.000 1.958 76 A HA -0.144 4.176 4.320 0.000 0.000 0.221 76 A C -0.110 176.983 177.584 -0.818 0.000 1.178 76 A CA 1.938 53.240 52.037 -1.225 0.000 0.642 76 A CB -2.039 16.694 19.000 -0.445 0.000 0.816 76 A HN 0.297 nan 8.150 nan 0.000 0.453 77 P HA -0.014 nan 4.420 nan 0.000 0.230 77 P C 0.956 178.178 177.300 -0.130 0.000 1.158 77 P CA 0.603 63.577 63.100 -0.209 0.000 0.769 77 P CB -0.036 31.597 31.700 -0.112 0.000 0.807 78 L N -3.415 117.657 121.223 -0.252 0.000 2.446 78 L HA 0.048 4.388 4.340 0.000 0.000 0.219 78 L C 1.814 178.738 176.870 0.091 0.000 1.116 78 L CA 0.313 55.148 54.840 -0.008 0.000 0.844 78 L CB -0.735 41.303 42.059 -0.036 0.000 0.970 78 L HN -0.102 nan 8.230 nan 0.000 0.457 79 F N 1.722 121.669 119.950 -0.006 0.000 2.065 79 F HA -0.272 4.255 4.527 0.000 0.000 0.298 79 F C 2.652 178.436 175.800 -0.028 0.000 1.112 79 F CA 1.587 59.584 58.000 -0.007 0.000 1.212 79 F CB -1.072 37.917 39.000 -0.018 0.000 0.975 79 F HN 0.303 nan 8.300 nan 0.000 0.476 80 E N -0.608 119.635 120.200 0.071 0.000 2.331 80 E HA -0.232 4.119 4.350 0.000 0.000 0.199 80 E C 1.311 177.777 176.600 -0.224 0.000 1.008 80 E CA 1.679 58.006 56.400 -0.122 0.000 0.843 80 E CB -0.692 28.858 29.700 -0.250 0.000 0.761 80 E HN 0.521 nan 8.360 nan 0.000 0.507 81 H N 0.347 119.478 119.070 0.102 0.000 2.539 81 H HA 0.396 4.952 4.556 0.000 0.000 0.269 81 H C 0.459 175.849 175.328 0.104 0.000 0.980 81 H CA 0.528 56.630 56.048 0.090 0.000 1.152 81 H CB 0.365 30.173 29.762 0.077 0.000 1.407 81 H HN 0.238 nan 8.280 nan 0.000 0.564 82 A N 0.675 123.612 122.820 0.195 0.000 2.306 82 A HA 0.228 4.548 4.320 0.000 0.000 0.330 82 A C 0.575 178.228 177.584 0.114 0.000 1.146 82 A CA -0.614 51.526 52.037 0.170 0.000 0.827 82 A CB 1.148 20.270 19.000 0.203 0.000 1.178 82 A HN -0.004 nan 8.150 nan 0.000 0.490 83 D N -0.318 120.140 120.400 0.095 0.000 2.103 83 D HA 0.030 4.670 4.640 0.000 0.000 0.199 83 D C 0.598 176.909 176.300 0.019 0.000 0.978 83 D CA 2.112 56.143 54.000 0.051 0.000 0.829 83 D CB 0.178 41.013 40.800 0.059 0.000 0.981 83 D HN 0.420 nan 8.370 nan 0.000 0.464 84 V N 0.410 120.336 119.914 0.020 0.000 2.888 84 V HA 0.380 4.501 4.120 0.000 0.000 0.309 84 V C -1.445 174.676 176.094 0.046 0.000 1.114 84 V CA -0.894 61.402 62.300 -0.007 0.000 0.940 84 V CB 1.964 33.739 31.823 -0.080 0.000 1.021 84 V HN -0.084 nan 8.190 nan 0.000 0.426 85 L N 6.069 127.314 121.223 0.036 0.000 2.357 85 L HA 0.649 4.989 4.340 0.000 0.000 0.273 85 L C -0.154 176.695 176.870 -0.036 0.000 1.080 85 L CA -0.480 54.420 54.840 0.100 0.000 0.803 85 L CB 1.674 43.770 42.059 0.061 0.000 1.174 85 L HN 0.804 nan 8.230 nan 0.000 0.443 86 M N 4.478 124.012 119.600 -0.109 0.000 2.197 86 M HA 0.612 5.092 4.480 0.000 0.000 0.301 86 M C -0.934 175.038 176.300 -0.547 0.000 0.987 86 M CA -0.171 54.985 55.300 -0.240 0.000 0.921 86 M CB 1.408 33.934 32.600 -0.125 0.000 1.569 86 M HN 0.916 nan 8.290 nan 0.000 0.431 87 C N 0.230 119.249 119.300 -0.467 0.000 3.249 87 C HA 0.831 5.291 4.460 0.000 0.000 0.350 87 C C 0.134 174.972 174.990 -0.254 0.000 1.431 87 C CA -0.192 58.516 59.018 -0.516 0.000 1.209 87 C CB 1.145 28.357 27.740 -0.880 0.000 1.546 87 C HN 1.007 nan 8.230 nan 0.000 0.450 88 T N -1.162 113.298 114.554 -0.157 0.000 2.874 88 T HA 0.431 4.782 4.350 0.000 0.000 0.281 88 T C 1.166 175.826 174.700 -0.067 0.000 0.994 88 T CA 0.121 62.167 62.100 -0.090 0.000 1.015 88 T CB 0.800 69.658 68.868 -0.017 0.000 1.028 88 T HN 1.173 nan 8.240 nan 0.000 0.523 89 R N 0.506 120.975 120.500 -0.052 0.000 2.193 89 R HA 0.057 4.397 4.340 0.000 0.000 0.229 89 R C 2.141 178.436 176.300 -0.007 0.000 1.110 89 R CA 1.349 57.429 56.100 -0.033 0.000 0.988 89 R CB -1.029 29.253 30.300 -0.031 0.000 0.871 89 R HN 0.710 nan 8.270 nan 0.000 0.458 90 G N 1.498 110.302 108.800 0.007 0.000 2.396 90 G HA2 -0.076 3.885 3.960 0.000 0.000 0.214 90 G HA3 -0.076 3.885 3.960 0.000 0.000 0.214 90 G C 1.415 176.340 174.900 0.041 0.000 1.166 90 G CA 0.221 45.337 45.100 0.026 0.000 0.793 90 G HN 0.118 nan 8.290 nan 0.000 0.533 91 I N 0.540 121.142 120.570 0.053 0.000 2.252 91 I HA -0.018 4.152 4.170 0.000 0.000 0.245 91 I C 2.604 178.774 176.117 0.089 0.000 1.102 91 I CA 0.565 61.922 61.300 0.095 0.000 1.385 91 I CB -0.936 37.147 38.000 0.139 0.000 1.064 91 I HN 0.122 nan 8.210 nan 0.000 0.414 92 L N 1.069 122.315 121.223 0.037 0.000 1.994 92 L HA -0.174 4.166 4.340 0.000 0.000 0.208 92 L C 2.739 179.621 176.870 0.020 0.000 1.071 92 L CA 1.866 56.714 54.840 0.014 0.000 0.745 92 L CB -0.548 41.491 42.059 -0.033 0.000 0.892 92 L HN 0.083 nan 8.230 nan 0.000 0.431 93 R N -0.909 119.601 120.500 0.016 0.000 2.115 93 R HA -0.101 4.239 4.340 0.000 0.000 0.230 93 R C 2.312 178.630 176.300 0.030 0.000 1.111 93 R CA 1.442 57.552 56.100 0.016 0.000 0.976 93 R CB -0.302 30.004 30.300 0.011 0.000 0.870 93 R HN 0.662 nan 8.270 nan 0.000 0.445 94 S N -0.516 115.210 115.700 0.043 0.000 2.427 94 S HA -0.032 4.438 4.470 0.000 0.000 0.224 94 S C 1.802 176.439 174.600 0.061 0.000 1.047 94 S CA 0.666 58.894 58.200 0.046 0.000 0.953 94 S CB 0.268 63.496 63.200 0.046 0.000 0.824 94 S HN 0.209 nan 8.310 nan 0.000 0.502 95 V N -1.698 118.269 119.914 0.088 0.000 3.411 95 V HA 0.529 4.650 4.120 0.000 0.000 0.287 95 V C 0.065 176.262 176.094 0.171 0.000 1.543 95 V CA -0.481 61.888 62.300 0.114 0.000 1.028 95 V CB 0.231 32.124 31.823 0.116 0.000 0.840 95 V HN 0.227 nan 8.190 nan 0.000 0.435 96 V N 4.187 124.187 119.914 0.144 0.000 2.372 96 V HA 0.387 4.507 4.120 0.000 0.000 0.261 96 V C -2.195 173.928 176.094 0.048 0.000 1.055 96 V CA -1.368 60.986 62.300 0.089 0.000 0.930 96 V CB 0.583 32.360 31.823 -0.077 0.000 1.031 96 V HN 0.370 nan 8.190 nan 0.000 0.479 97 P HA 0.135 nan 4.420 nan 0.000 0.267 97 P C -1.861 175.448 177.300 0.014 0.000 1.205 97 P CA -1.230 61.906 63.100 0.061 0.000 0.765 97 P CB 0.237 31.992 31.700 0.091 0.000 0.828 98 P HA -0.147 nan 4.420 nan 0.000 0.222 98 P C 0.977 178.274 177.300 -0.006 0.000 1.147 98 P CA 1.122 64.216 63.100 -0.011 0.000 0.790 98 P CB -0.210 31.487 31.700 -0.004 0.000 0.780 99 A N -0.261 122.565 122.820 0.010 0.000 2.172 99 A HA -0.089 4.231 4.320 0.000 0.000 0.216 99 A C 2.107 179.702 177.584 0.017 0.000 1.154 99 A CA 1.544 53.590 52.037 0.014 0.000 0.701 99 A CB -1.685 17.328 19.000 0.022 0.000 0.789 99 A HN 0.165 nan 8.150 nan 0.000 0.465 100 T N 0.407 114.971 114.554 0.017 0.000 2.778 100 T HA -0.194 4.156 4.350 0.000 0.000 0.269 100 T C 1.079 175.779 174.700 -0.000 0.000 1.050 100 T CA 1.407 63.520 62.100 0.021 0.000 1.137 100 T CB -0.451 68.391 68.868 -0.043 0.000 0.860 100 T HN 0.718 nan 8.240 nan 0.000 0.468 101 N N 0.958 119.649 118.700 -0.016 0.000 2.714 101 N HA -0.165 4.575 4.740 0.000 0.000 0.253 101 N C -0.726 174.775 175.510 -0.015 0.000 1.024 101 N CA 0.412 53.455 53.050 -0.012 0.000 0.726 101 N CB -0.658 37.828 38.487 -0.001 0.000 0.908 101 N HN 0.223 nan 8.380 nan 0.000 0.542 102 R N 0.392 120.872 120.500 -0.034 0.000 2.628 102 R HA 0.606 4.947 4.340 0.000 0.000 0.288 102 R C -2.443 173.831 176.300 -0.044 0.000 0.980 102 R CA -1.929 54.153 56.100 -0.031 0.000 0.891 102 R CB 1.043 31.323 30.300 -0.033 0.000 1.188 102 R HN 0.032 nan 8.270 nan 0.000 0.450 103 P HA 0.017 nan 4.420 nan 0.000 0.265 103 P C -0.827 176.437 177.300 -0.059 0.000 1.193 103 P CA -0.251 62.823 63.100 -0.044 0.000 0.765 103 P CB 0.537 32.208 31.700 -0.047 0.000 0.823 104 V N 1.692 121.566 119.914 -0.066 0.000 2.628 104 V HA 0.572 4.693 4.120 0.000 0.000 0.306 104 V C -0.547 175.496 176.094 -0.085 0.000 1.045 104 V CA -0.858 61.392 62.300 -0.083 0.000 0.905 104 V CB 2.200 33.964 31.823 -0.098 0.000 0.997 104 V HN 0.169 nan 8.190 nan 0.000 0.436 105 V N 6.283 126.137 119.914 -0.100 0.000 2.347 105 V HA 0.428 4.549 4.120 0.000 0.000 0.280 105 V C 0.125 176.147 176.094 -0.120 0.000 1.021 105 V CA -0.419 61.822 62.300 -0.099 0.000 0.847 105 V CB 1.253 33.018 31.823 -0.097 0.000 0.990 105 V HN 0.832 nan 8.190 nan 0.000 0.444 106 L N 4.835 125.993 121.223 -0.109 0.000 2.305 106 L HA 0.502 4.842 4.340 0.000 0.000 0.281 106 L C 0.625 177.411 176.870 -0.140 0.000 1.085 106 L CA -0.636 54.130 54.840 -0.123 0.000 0.813 106 L CB 1.029 43.029 42.059 -0.098 0.000 1.157 106 L HN 0.606 nan 8.230 nan 0.000 0.436 107 R N 3.512 123.908 120.500 -0.174 0.000 2.404 107 R HA 0.165 4.506 4.340 0.000 0.000 0.315 107 R C 0.145 176.312 176.300 -0.221 0.000 1.032 107 R CA 0.489 56.448 56.100 -0.235 0.000 0.992 107 R CB 0.643 30.759 30.300 -0.307 0.000 0.959 107 R HN 0.680 nan 8.270 nan 0.000 0.428 108 A N 3.370 126.067 122.820 -0.204 0.000 2.564 108 A HA 0.264 4.584 4.320 0.000 0.000 0.279 108 A C -0.365 177.126 177.584 -0.155 0.000 1.232 108 A CA 0.141 52.087 52.037 -0.152 0.000 0.950 108 A CB -0.093 18.844 19.000 -0.105 0.000 1.138 108 A HN 0.780 nan 8.150 nan 0.000 0.526 109 S N -1.896 113.660 115.700 -0.240 0.000 2.634 109 S HA 0.941 5.411 4.470 0.000 0.000 0.296 109 S C 0.055 174.516 174.600 -0.230 0.000 1.104 109 S CA -0.143 57.950 58.200 -0.179 0.000 0.920 109 S CB 1.952 65.080 63.200 -0.120 0.000 1.111 109 S HN 1.449 nan 8.310 nan 0.000 0.493 110 G N -0.472 108.316 108.800 -0.020 0.000 2.392 110 G HA2 0.624 4.584 3.960 0.000 0.000 0.260 110 G HA3 0.624 4.584 3.960 0.000 0.000 0.260 110 G C 0.050 175.031 174.900 0.135 0.000 1.226 110 G CA 0.278 45.483 45.100 0.174 0.000 0.913 110 G HN 2.115 nan 8.290 nan 0.000 0.483 111 A N -0.998 121.908 122.820 0.143 0.000 3.021 111 A HA -0.098 4.223 4.320 0.000 0.000 0.257 111 A C 0.480 178.096 177.584 0.054 0.000 1.277 111 A CA 1.987 54.068 52.037 0.074 0.000 1.012 111 A CB -2.545 16.468 19.000 0.022 0.000 1.147 111 A HN 2.420 nan 8.150 nan 0.000 0.861 112 N N -0.014 118.747 118.700 0.102 0.000 2.525 112 N HA 0.828 5.569 4.740 0.000 0.000 0.288 112 N C -0.348 175.243 175.510 0.135 0.000 1.242 112 N CA 0.091 53.176 53.050 0.059 0.000 0.905 112 N CB 1.577 40.059 38.487 -0.009 0.000 1.258 112 N HN 1.341 nan 8.380 nan 0.000 0.551 113 S N -2.013 113.764 115.700 0.129 0.000 2.615 113 S HA 0.311 4.782 4.470 0.000 0.000 0.269 113 S C 0.820 175.537 174.600 0.194 0.000 1.161 113 S CA -0.756 57.559 58.200 0.192 0.000 0.817 113 S CB -0.022 63.242 63.200 0.106 0.000 1.131 113 S HN 0.649 nan 8.310 nan 0.000 0.467 114 I N -0.602 120.082 120.570 0.190 0.000 2.700 114 I HA 0.089 4.259 4.170 0.000 0.000 0.261 114 I C 1.285 177.452 176.117 0.083 0.000 1.219 114 I CA 0.984 62.371 61.300 0.146 0.000 1.463 114 I CB -0.594 37.447 38.000 0.067 0.000 1.092 114 I HN 0.550 nan 8.210 nan 0.000 0.452 115 L N 1.002 122.263 121.223 0.064 0.000 2.591 115 L HA 0.384 4.724 4.340 0.000 0.000 0.228 115 L C 1.110 178.005 176.870 0.042 0.000 1.133 115 L CA 0.065 54.932 54.840 0.044 0.000 0.880 115 L CB -0.468 41.611 42.059 0.034 0.000 1.033 115 L HN 0.458 nan 8.230 nan 0.000 0.450 116 A N -0.452 122.397 122.820 0.048 0.000 2.566 116 A HA 0.493 4.813 4.320 0.000 0.000 0.291 116 A C -0.950 176.654 177.584 0.033 0.000 1.278 116 A CA -0.488 51.571 52.037 0.037 0.000 0.711 116 A CB 0.715 19.733 19.000 0.029 0.000 1.332 116 A HN 0.014 nan 8.150 nan 0.000 0.478 117 E N -0.261 119.962 120.200 0.037 0.000 2.417 117 E HA 0.198 4.548 4.350 0.000 0.000 0.261 117 E C 0.457 177.037 176.600 -0.034 0.000 1.000 117 E CA -0.073 56.349 56.400 0.037 0.000 0.919 117 E CB 0.610 30.397 29.700 0.144 0.000 0.955 117 E HN 0.545 nan 8.360 nan 0.000 0.455 118 L N 3.949 125.119 121.223 -0.089 0.000 2.056 118 L HA -0.107 4.233 4.340 0.000 0.000 0.207 118 L C 1.932 178.524 176.870 -0.464 0.000 1.078 118 L CA 2.191 56.913 54.840 -0.197 0.000 0.749 118 L CB -0.501 41.469 42.059 -0.148 0.000 0.901 118 L HN 0.733 nan 8.230 nan 0.000 0.433 119 S N -1.416 113.914 115.700 -0.618 0.000 2.607 119 S HA -0.048 4.422 4.470 0.000 0.000 0.224 119 S C 1.196 175.582 174.600 -0.356 0.000 0.969 119 S CA 0.192 57.753 58.200 -1.064 0.000 0.927 119 S CB -0.913 61.861 63.200 -0.710 0.000 0.772 119 S HN 0.456 nan 8.310 nan 0.000 0.533 120 N N 3.024 121.559 118.700 -0.276 0.000 3.103 120 N HA 0.142 4.882 4.740 0.000 0.000 0.305 120 N C -0.750 174.605 175.510 -0.260 0.000 1.232 120 N CA 0.138 52.888 53.050 -0.500 0.000 1.190 120 N CB -0.366 37.768 38.487 -0.589 0.000 1.461 120 N HN 0.574 nan 8.380 nan 0.000 0.538 121 E N -0.000 120.129 120.200 -0.118 0.000 2.202 121 E HA 0.673 5.023 4.350 0.000 0.000 0.272 121 E C -0.856 175.734 176.600 -0.016 0.000 0.951 121 E CA -0.953 55.449 56.400 0.003 0.000 0.813 121 E CB 1.624 31.412 29.700 0.146 0.000 1.151 121 E HN 0.413 nan 8.360 nan 0.000 0.398 122 A N 1.764 124.578 122.820 -0.010 0.000 2.386 122 A HA 0.510 4.831 4.320 0.000 0.000 0.308 122 A C -0.553 177.022 177.584 -0.016 0.000 1.128 122 A CA -0.687 51.340 52.037 -0.016 0.000 0.789 122 A CB 1.096 20.082 19.000 -0.023 0.000 1.325 122 A HN 0.398 nan 8.150 nan 0.000 0.437 123 V N 0.853 120.754 119.914 -0.022 0.000 2.599 123 V HA 0.264 4.384 4.120 0.000 0.000 0.300 123 V C 1.266 177.340 176.094 -0.033 0.000 1.034 123 V CA 1.232 63.511 62.300 -0.034 0.000 1.115 123 V CB 0.881 32.686 31.823 -0.031 0.000 0.934 123 V HN 1.161 nan 8.190 nan 0.000 0.485 124 A N 5.665 128.455 122.820 -0.050 0.000 2.431 124 A HA 0.610 4.931 4.320 0.000 0.000 0.239 124 A C 0.016 177.576 177.584 -0.040 0.000 1.230 124 A CA 0.114 52.126 52.037 -0.042 0.000 0.928 124 A CB 0.027 18.994 19.000 -0.055 0.000 1.006 124 A HN 0.951 nan 8.150 nan 0.000 0.520 125 L N -2.957 118.239 121.223 -0.044 0.000 2.545 125 L HA 0.680 5.020 4.340 0.000 0.000 0.258 125 L C -0.399 176.451 176.870 -0.033 0.000 0.942 125 L CA -0.942 53.876 54.840 -0.036 0.000 0.855 125 L CB 0.797 42.829 42.059 -0.044 0.000 1.374 125 L HN 0.097 nan 8.230 nan 0.000 0.411 126 S N 1.548 117.233 115.700 -0.024 0.000 2.592 126 S HA 0.390 4.860 4.470 0.000 0.000 0.271 126 S C 1.076 175.662 174.600 -0.023 0.000 1.326 126 S CA -0.167 58.021 58.200 -0.021 0.000 1.024 126 S CB 0.924 64.115 63.200 -0.015 0.000 0.921 126 S HN 0.898 nan 8.310 nan 0.000 0.527 127 M N 1.533 121.120 119.600 -0.021 0.000 2.149 127 M HA -0.086 4.395 4.480 0.000 0.000 0.261 127 M C 1.506 177.797 176.300 -0.016 0.000 1.064 127 M CA 1.939 57.227 55.300 -0.020 0.000 1.102 127 M CB -1.358 31.232 32.600 -0.017 0.000 1.369 127 M HN 0.988 nan 8.290 nan 0.000 0.408 128 D N -0.236 120.156 120.400 -0.014 0.000 2.248 128 D HA -0.277 4.363 4.640 0.000 0.000 0.189 128 D C 1.602 177.895 176.300 -0.012 0.000 1.011 128 D CA 2.222 56.216 54.000 -0.011 0.000 0.868 128 D CB -0.298 40.496 40.800 -0.010 0.000 0.931 128 D HN 0.542 nan 8.370 nan 0.000 0.449 129 D N -1.453 118.938 120.400 -0.015 0.000 2.213 129 D HA 0.130 4.771 4.640 0.000 0.000 0.205 129 D C 1.894 178.181 176.300 -0.021 0.000 0.961 129 D CA 1.123 55.113 54.000 -0.017 0.000 0.853 129 D CB -0.311 40.479 40.800 -0.017 0.000 0.967 129 D HN 0.271 nan 8.370 nan 0.000 0.496 130 A N -0.046 122.759 122.820 -0.025 0.000 1.908 130 A HA -0.134 4.186 4.320 0.000 0.000 0.218 130 A C 2.427 179.998 177.584 -0.022 0.000 1.181 130 A CA 1.504 53.524 52.037 -0.029 0.000 0.627 130 A CB -0.757 18.224 19.000 -0.033 0.000 0.818 130 A HN 0.192 nan 8.150 nan 0.000 0.445 131 V N -0.264 119.640 119.914 -0.016 0.000 2.323 131 V HA -0.218 3.902 4.120 0.000 0.000 0.244 131 V C 2.586 178.674 176.094 -0.009 0.000 1.041 131 V CA 2.108 64.402 62.300 -0.010 0.000 1.025 131 V CB -0.773 31.046 31.823 -0.006 0.000 0.656 131 V HN 0.663 nan 8.190 nan 0.000 0.451 132 R N -0.213 120.281 120.500 -0.010 0.000 2.133 132 R HA -0.176 4.164 4.340 0.000 0.000 0.247 132 R C 1.938 178.231 176.300 -0.011 0.000 1.151 132 R CA 1.691 57.785 56.100 -0.009 0.000 0.971 132 R CB -0.230 30.064 30.300 -0.009 0.000 0.866 132 R HN 0.454 nan 8.270 nan 0.000 0.447 133 L N 0.354 121.568 121.223 -0.016 0.000 2.592 133 L HA 0.063 4.404 4.340 0.000 0.000 0.227 133 L C 0.271 177.128 176.870 -0.022 0.000 1.127 133 L CA -0.071 54.756 54.840 -0.021 0.000 0.884 133 L CB -0.090 41.952 42.059 -0.028 0.000 1.065 133 L HN 0.335 nan 8.230 nan 0.000 0.457 134 N N 0.381 119.071 118.700 -0.016 0.000 2.738 134 N HA -0.175 4.566 4.740 0.000 0.000 0.249 134 N C -0.151 175.347 175.510 -0.020 0.000 1.047 134 N CA 0.633 53.675 53.050 -0.013 0.000 0.707 134 N CB -1.035 37.447 38.487 -0.009 0.000 0.937 134 N HN 0.243 nan 8.380 nan 0.000 0.545 135 S N -0.760 114.924 115.700 -0.026 0.000 2.589 135 S HA 0.168 4.639 4.470 0.000 0.000 0.265 135 S C 1.479 176.063 174.600 -0.027 0.000 1.342 135 S CA -0.125 58.054 58.200 -0.035 0.000 1.005 135 S CB 1.312 64.487 63.200 -0.041 0.000 0.909 135 S HN 0.473 nan 8.310 nan 0.000 0.555 136 C N 0.588 119.868 119.300 -0.034 0.000 2.791 136 C HA 0.664 5.125 4.460 0.000 0.000 0.288 136 C C 1.145 176.121 174.990 -0.023 0.000 1.271 136 C CA 0.272 59.275 59.018 -0.026 0.000 1.726 136 C CB -1.225 26.494 27.740 -0.035 0.000 2.145 136 C HN 0.932 nan 8.230 nan 0.000 0.572 137 A N -0.069 122.730 122.820 -0.035 0.000 2.601 137 A HA 0.653 4.974 4.320 0.000 0.000 0.291 137 A C -1.167 176.389 177.584 -0.048 0.000 1.075 137 A CA -0.179 51.839 52.037 -0.031 0.000 0.671 137 A CB 0.618 19.605 19.000 -0.023 0.000 1.277 137 A HN 0.614 nan 8.150 nan 0.000 0.417 138 V N -1.812 118.074 119.914 -0.047 0.000 2.715 138 V HA 0.995 5.116 4.120 0.000 0.000 0.310 138 V C 0.061 176.114 176.094 -0.068 0.000 1.054 138 V CA -0.263 61.999 62.300 -0.063 0.000 0.928 138 V CB 1.207 32.995 31.823 -0.058 0.000 1.007 138 V HN 2.266 nan 8.190 nan 0.000 0.437 139 A N 2.632 125.396 122.820 -0.092 0.000 2.386 139 A HA 1.056 5.376 4.320 0.000 0.000 0.311 139 A C -0.165 177.347 177.584 -0.120 0.000 1.068 139 A CA -0.181 51.797 52.037 -0.099 0.000 0.743 139 A CB 1.628 20.563 19.000 -0.107 0.000 1.258 139 A HN 2.400 nan 8.150 nan 0.000 0.429 140 A N 1.514 124.271 122.820 -0.105 0.000 2.539 140 A HA 0.704 5.024 4.320 0.000 0.000 0.296 140 A C -1.069 176.448 177.584 -0.111 0.000 1.073 140 A CA -0.651 51.320 52.037 -0.110 0.000 0.700 140 A CB 1.182 20.132 19.000 -0.082 0.000 1.296 140 A HN 0.731 nan 8.150 nan 0.000 0.405 141 Q N 0.607 120.331 119.800 -0.126 0.000 2.288 141 Q HA 0.381 4.721 4.340 0.000 0.000 0.254 141 Q C -0.439 175.414 176.000 -0.244 0.000 0.932 141 Q CA -0.251 55.403 55.803 -0.248 0.000 0.902 141 Q CB 1.909 30.383 28.738 -0.441 0.000 1.203 141 Q HN 0.635 nan 8.270 nan 0.000 0.415 142 V N 3.867 123.627 119.914 -0.258 0.000 2.483 142 V HA 0.317 4.437 4.120 0.000 0.000 0.295 142 V C -1.405 174.558 176.094 -0.219 0.000 1.035 142 V CA -0.469 61.747 62.300 -0.139 0.000 0.896 142 V CB 0.788 32.578 31.823 -0.056 0.000 0.986 142 V HN 0.706 nan 8.190 nan 0.000 0.447 143 Y N 6.674 127.033 120.300 0.097 0.000 2.726 143 Y HA 0.470 5.020 4.550 0.001 0.000 0.367 143 Y C 0.403 176.386 175.900 0.139 0.000 1.038 143 Y CA -1.015 57.164 58.100 0.133 0.000 1.174 143 Y CB 0.385 38.917 38.460 0.119 0.000 1.265 143 Y HN 0.389 nan 8.280 nan 0.000 0.622 144 I N 1.255 121.968 120.570 0.238 0.000 2.775 144 I HA 0.032 4.202 4.170 0.000 0.000 0.290 144 I C 1.468 177.758 176.117 0.289 0.000 1.203 144 I CA 0.930 62.343 61.300 0.187 0.000 1.433 144 I CB 0.012 38.030 38.000 0.029 0.000 1.354 144 I HN 0.826 nan 8.210 nan 0.000 0.579 145 G N 4.530 113.450 108.800 0.200 0.000 2.205 145 G HA2 -0.249 3.711 3.960 0.000 0.000 0.261 145 G HA3 -0.249 3.711 3.960 0.000 0.000 0.261 145 G C 0.564 175.525 174.900 0.101 0.000 0.980 145 G CA 0.390 45.584 45.100 0.156 0.000 0.632 145 G HN 0.593 nan 8.290 nan 0.000 0.533 146 S N -0.597 115.182 115.700 0.132 0.000 2.681 146 S HA 0.464 4.934 4.470 0.000 0.000 0.270 146 S C 1.259 175.855 174.600 -0.007 0.000 1.209 146 S CA 0.302 58.540 58.200 0.062 0.000 0.988 146 S CB 1.728 64.975 63.200 0.078 0.000 1.006 146 S HN 0.418 nan 8.310 nan 0.000 0.558 147 E N -0.186 119.956 120.200 -0.097 0.000 2.085 147 E HA -0.198 4.152 4.350 0.000 0.000 0.194 147 E C -0.074 176.300 176.600 -0.378 0.000 0.994 147 E CA 1.550 57.785 56.400 -0.276 0.000 0.801 147 E CB -0.068 29.382 29.700 -0.416 0.000 0.743 147 E HN 0.699 nan 8.360 nan 0.000 0.453 148 Y N 0.467 120.765 120.300 -0.003 0.000 2.746 148 Y HA 0.160 4.710 4.550 0.000 0.000 0.312 148 Y C 1.469 177.428 175.900 0.098 0.000 1.117 148 Y CA -0.132 57.989 58.100 0.035 0.000 1.324 148 Y CB 0.031 38.487 38.460 -0.007 0.000 1.173 148 Y HN 0.139 nan 8.280 nan 0.000 0.529 149 E N 0.315 120.631 120.200 0.193 0.000 2.086 149 E HA -0.375 3.975 4.350 0.000 0.000 0.200 149 E C 1.713 178.434 176.600 0.202 0.000 1.012 149 E CA 2.103 58.627 56.400 0.206 0.000 0.812 149 E CB -0.064 29.728 29.700 0.155 0.000 0.743 149 E HN 0.702 nan 8.360 nan 0.000 0.453 150 H N 0.058 119.188 119.070 0.100 0.000 2.290 150 H HA -0.163 4.393 4.556 0.000 0.000 0.298 150 H C 2.194 177.580 175.328 0.097 0.000 1.087 150 H CA 2.436 58.533 56.048 0.081 0.000 1.291 150 H CB -0.246 29.552 29.762 0.061 0.000 1.369 150 H HN 0.127 nan 8.280 nan 0.000 0.492 151 Q N 0.448 120.341 119.800 0.156 0.000 2.135 151 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 151 Q C 2.581 178.606 176.000 0.042 0.000 0.981 151 Q CA 2.184 58.030 55.803 0.073 0.000 0.856 151 Q CB -0.589 28.242 28.738 0.156 0.000 0.902 151 Q HN 0.595 nan 8.270 nan 0.000 0.425 152 S N -0.754 115.018 115.700 0.120 0.000 2.382 152 S HA -0.121 4.349 4.470 0.000 0.000 0.228 152 S C 1.977 176.599 174.600 0.037 0.000 1.027 152 S CA 1.218 59.492 58.200 0.123 0.000 0.991 152 S CB -0.600 62.759 63.200 0.264 0.000 0.823 152 S HN 0.474 nan 8.310 nan 0.000 0.469 153 I N 1.699 122.273 120.570 0.006 0.000 2.252 153 I HA -0.141 4.030 4.170 0.000 0.000 0.245 153 I C 2.694 178.767 176.117 -0.073 0.000 1.102 153 I CA 1.232 62.510 61.300 -0.036 0.000 1.385 153 I CB -0.356 37.620 38.000 -0.040 0.000 1.064 153 I HN 0.266 nan 8.210 nan 0.000 0.414 154 K N 0.860 121.182 120.400 -0.130 0.000 2.074 154 K HA -0.201 4.120 4.320 0.000 0.000 0.209 154 K C 1.886 178.449 176.600 -0.062 0.000 1.048 154 K CA 1.624 57.838 56.287 -0.122 0.000 0.926 154 K CB -0.352 32.049 32.500 -0.165 0.000 0.713 154 K HN 0.321 nan 8.250 nan 0.000 0.444 155 N N 1.050 119.726 118.700 -0.040 0.000 2.104 155 N HA -0.157 4.583 4.740 0.000 0.000 0.190 155 N C 1.731 177.220 175.510 -0.034 0.000 1.024 155 N CA 1.101 54.134 53.050 -0.028 0.000 0.853 155 N CB -0.236 38.243 38.487 -0.014 0.000 1.008 155 N HN 0.112 nan 8.380 nan 0.000 0.424 156 I N 1.310 121.859 120.570 -0.035 0.000 2.202 156 I HA -0.150 4.020 4.170 0.000 0.000 0.242 156 I C 2.268 178.364 176.117 -0.034 0.000 1.091 156 I CA 0.678 61.956 61.300 -0.036 0.000 1.368 156 I CB -1.000 36.978 38.000 -0.035 0.000 1.058 156 I HN 0.058 nan 8.210 nan 0.000 0.410 157 I N 0.467 121.015 120.570 -0.037 0.000 2.151 157 I HA -0.383 3.788 4.170 0.000 0.000 0.243 157 I C 2.744 178.843 176.117 -0.029 0.000 1.080 157 I CA 1.619 62.899 61.300 -0.033 0.000 1.339 157 I CB -0.368 37.608 38.000 -0.040 0.000 1.039 157 I HN 0.374 nan 8.210 nan 0.000 0.409 158 Q N 0.856 120.638 119.800 -0.031 0.000 2.079 158 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 158 Q C 2.375 178.360 176.000 -0.025 0.000 0.974 158 Q CA 1.435 57.222 55.803 -0.026 0.000 0.840 158 Q CB 0.020 28.743 28.738 -0.026 0.000 0.898 158 Q HN 0.514 nan 8.270 nan 0.000 0.430 159 L N -0.266 120.940 121.223 -0.028 0.000 2.056 159 L HA -0.168 4.172 4.340 0.000 0.000 0.207 159 L C 2.424 179.280 176.870 -0.024 0.000 1.078 159 L CA 0.692 55.515 54.840 -0.029 0.000 0.749 159 L CB -0.404 41.633 42.059 -0.036 0.000 0.901 159 L HN 0.106 nan 8.230 nan 0.000 0.433 160 V N -0.210 119.689 119.914 -0.024 0.000 2.255 160 V HA -0.329 3.792 4.120 0.000 0.000 0.247 160 V C 2.181 178.266 176.094 -0.016 0.000 1.051 160 V CA 2.013 64.302 62.300 -0.019 0.000 1.018 160 V CB -0.575 31.236 31.823 -0.020 0.000 0.641 160 V HN 0.424 nan 8.190 nan 0.000 0.445 161 D N 0.460 120.850 120.400 -0.016 0.000 2.126 161 D HA -0.208 4.433 4.640 0.000 0.000 0.190 161 D C 2.152 178.444 176.300 -0.012 0.000 1.001 161 D CA 2.061 56.053 54.000 -0.013 0.000 0.841 161 D CB -0.374 40.418 40.800 -0.013 0.000 0.949 161 D HN 0.472 nan 8.370 nan 0.000 0.446 162 A N 0.160 122.972 122.820 -0.014 0.000 1.970 162 A HA 0.121 4.441 4.320 0.000 0.000 0.216 162 A C 2.333 179.910 177.584 -0.012 0.000 1.170 162 A CA 1.725 53.754 52.037 -0.013 0.000 0.645 162 A CB -0.768 18.223 19.000 -0.015 0.000 0.816 162 A HN 0.299 nan 8.150 nan 0.000 0.447 163 G N -0.747 108.045 108.800 -0.014 0.000 2.422 163 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 163 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 163 G C 1.448 176.343 174.900 -0.009 0.000 1.146 163 G CA 1.154 46.246 45.100 -0.012 0.000 0.769 163 G HN 0.326 nan 8.290 nan 0.000 0.547 164 M N 0.609 120.204 119.600 -0.009 0.000 2.296 164 M HA 0.046 4.526 4.480 0.000 0.000 0.265 164 M C 2.232 178.530 176.300 -0.004 0.000 1.064 164 M CA 0.882 56.178 55.300 -0.007 0.000 1.109 164 M CB -0.665 31.930 32.600 -0.008 0.000 1.396 164 M HN 0.231 nan 8.290 nan 0.000 0.430 165 K N -0.780 119.617 120.400 -0.004 0.000 2.362 165 K HA -0.030 4.290 4.320 0.000 0.000 0.200 165 K C 1.615 178.215 176.600 0.001 0.000 1.046 165 K CA 0.754 57.040 56.287 -0.002 0.000 0.952 165 K CB 0.307 32.805 32.500 -0.004 0.000 0.753 165 K HN 0.166 nan 8.250 nan 0.000 0.466 166 V N -0.971 118.944 119.914 0.001 0.000 3.411 166 V HA 0.132 4.253 4.120 0.000 0.000 0.287 166 V C 0.681 176.781 176.094 0.010 0.000 1.543 166 V CA 0.641 62.943 62.300 0.004 0.000 1.028 166 V CB 1.186 33.009 31.823 -0.000 0.000 0.840 166 V HN 0.475 nan 8.190 nan 0.000 0.435 167 G N 1.197 110.002 108.800 0.008 0.000 2.132 167 G HA2 -0.277 3.684 3.960 0.000 0.000 0.234 167 G HA3 -0.277 3.684 3.960 0.000 0.000 0.234 167 G C -0.042 174.859 174.900 0.003 0.000 0.989 167 G CA 0.438 45.545 45.100 0.011 0.000 0.676 167 G HN 0.407 nan 8.290 nan 0.000 0.522 168 M N 1.935 121.534 119.600 -0.002 0.000 2.080 168 M HA 0.600 5.080 4.480 0.000 0.000 0.350 168 M C -2.269 174.027 176.300 -0.007 0.000 1.173 168 M CA -2.712 52.585 55.300 -0.006 0.000 1.052 168 M CB 1.137 33.731 32.600 -0.010 0.000 1.577 168 M HN -0.047 nan 8.290 nan 0.000 0.455 169 P HA 0.236 nan 4.420 nan 0.000 0.271 169 P C -1.094 176.204 177.300 -0.003 0.000 1.218 169 P CA -0.239 62.864 63.100 0.005 0.000 0.780 169 P CB 0.541 32.257 31.700 0.027 0.000 0.901 170 T N 2.907 117.458 114.554 -0.005 0.000 2.823 170 T HA 0.547 4.898 4.350 0.000 0.000 0.279 170 T C -0.154 174.539 174.700 -0.010 0.000 0.998 170 T CA -0.420 61.670 62.100 -0.016 0.000 0.994 170 T CB 0.655 69.509 68.868 -0.022 0.000 0.960 170 T HN 0.357 nan 8.240 nan 0.000 0.448 171 M N 3.398 122.985 119.600 -0.021 0.000 2.149 171 M HA 0.687 5.167 4.480 0.000 0.000 0.342 171 M C -0.711 175.565 176.300 -0.041 0.000 1.068 171 M CA -0.752 54.536 55.300 -0.019 0.000 0.991 171 M CB 0.663 33.251 32.600 -0.020 0.000 1.596 171 M HN 0.685 nan 8.290 nan 0.000 0.439 172 A N 5.078 127.876 122.820 -0.038 0.000 2.290 172 A HA 0.670 4.990 4.320 0.000 0.000 0.310 172 A C -0.969 176.578 177.584 -0.061 0.000 1.202 172 A CA -0.609 51.397 52.037 -0.053 0.000 0.837 172 A CB 0.752 19.725 19.000 -0.045 0.000 1.139 172 A HN 0.668 nan 8.150 nan 0.000 0.509 173 V N 2.768 122.632 119.914 -0.083 0.000 2.384 173 V HA 0.374 4.494 4.120 0.000 0.000 0.287 173 V C 0.658 176.698 176.094 -0.091 0.000 1.020 173 V CA -0.200 62.045 62.300 -0.092 0.000 0.850 173 V CB 1.627 33.391 31.823 -0.098 0.000 0.987 173 V HN 0.995 nan 8.190 nan 0.000 0.436 174 T N 1.792 116.331 114.554 -0.025 0.000 2.987 174 T HA 0.447 4.798 4.350 0.000 0.000 0.288 174 T C 0.552 175.364 174.700 0.186 0.000 0.981 174 T CA -0.163 61.988 62.100 0.085 0.000 1.031 174 T CB 0.270 69.282 68.868 0.240 0.000 0.976 174 T HN 0.840 nan 8.240 nan 0.000 0.612 175 G N 2.375 111.149 108.800 -0.044 0.000 2.476 175 G HA2 0.552 4.513 3.960 0.000 0.000 0.269 175 G HA3 0.552 4.513 3.960 0.000 0.000 0.269 175 G C -0.358 174.702 174.900 0.266 0.000 1.195 175 G CA -0.704 44.406 45.100 0.016 0.000 0.843 175 G HN 0.759 nan 8.290 nan 0.000 0.545 182 R N 4.357 124.712 120.500 -0.242 0.000 4.231 182 R HA 0.350 4.690 4.340 0.000 0.000 0.250 182 R C -0.270 176.020 176.300 -0.016 0.000 1.600 182 R CA -0.319 55.662 56.100 -0.198 0.000 1.523 182 R CB -0.058 30.248 30.300 0.011 0.000 1.422 182 R HN 0.825 nan 8.270 nan 0.000 0.759 183 D N -1.334 119.013 120.400 -0.088 0.000 2.592 183 D HA -0.035 4.605 4.640 0.000 0.000 0.259 183 D C 0.677 177.073 176.300 0.159 0.000 1.144 183 D CA -0.726 53.312 54.000 0.064 0.000 1.080 183 D CB 0.705 41.518 40.800 0.022 0.000 1.225 183 D HN -0.075 nan 8.370 nan 0.000 0.619 184 Q N 0.172 120.068 119.800 0.159 0.000 2.084 184 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 184 Q C 2.034 178.105 176.000 0.118 0.000 0.978 184 Q CA 1.734 57.640 55.803 0.172 0.000 0.844 184 Q CB -0.088 28.710 28.738 0.100 0.000 0.898 184 Q HN 0.693 nan 8.270 nan 0.000 0.426 185 R N -1.048 119.494 120.500 0.070 0.000 2.115 185 R HA -0.167 4.173 4.340 0.000 0.000 0.230 185 R C 2.222 178.541 176.300 0.031 0.000 1.111 185 R CA 1.449 57.573 56.100 0.040 0.000 0.976 185 R CB -1.073 29.245 30.300 0.030 0.000 0.870 185 R HN 0.280 nan 8.270 nan 0.000 0.445 186 Y N 1.143 121.374 120.300 -0.114 0.000 2.163 186 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 186 Y C 1.641 177.448 175.900 -0.155 0.000 1.136 186 Y CA 1.393 59.372 58.100 -0.203 0.000 1.147 186 Y CB -0.256 37.970 38.460 -0.390 0.000 0.987 186 Y HN -0.079 nan 8.280 nan 0.000 0.509 187 F N -0.298 119.647 119.950 -0.009 0.000 2.234 187 F HA -0.135 4.392 4.527 0.000 0.000 0.299 187 F C 2.739 178.456 175.800 -0.138 0.000 1.087 187 F CA 1.454 59.403 58.000 -0.087 0.000 1.340 187 F CB -1.160 37.900 39.000 0.099 0.000 1.031 187 F HN -0.015 nan 8.300 nan 0.000 0.500 188 S N 0.329 116.069 115.700 0.068 0.000 2.359 188 S HA -0.200 4.270 4.470 0.000 0.000 0.224 188 S C 2.091 176.651 174.600 -0.067 0.000 1.035 188 S CA 1.330 59.523 58.200 -0.012 0.000 1.018 188 S CB -0.650 62.543 63.200 -0.012 0.000 0.876 188 S HN 0.300 nan 8.310 nan 0.000 0.448 189 L N 1.678 122.830 121.223 -0.118 0.000 1.989 189 L HA -0.065 4.275 4.340 0.000 0.000 0.211 189 L C 2.335 179.105 176.870 -0.167 0.000 1.071 189 L CA 2.225 56.981 54.840 -0.140 0.000 0.749 189 L CB -1.061 40.901 42.059 -0.161 0.000 0.890 189 L HN 0.248 nan 8.230 nan 0.000 0.431 190 A N -1.153 121.498 122.820 -0.281 0.000 1.873 190 A HA -0.206 4.114 4.320 0.000 0.000 0.215 190 A C 2.345 179.875 177.584 -0.089 0.000 1.186 190 A CA 2.480 54.387 52.037 -0.216 0.000 0.616 190 A CB -1.438 17.375 19.000 -0.312 0.000 0.823 190 A HN 0.646 nan 8.150 nan 0.000 0.442 191 T N -1.853 112.671 114.554 -0.050 0.000 2.746 191 T HA -0.195 4.155 4.350 0.000 0.000 0.267 191 T C 1.979 176.649 174.700 -0.049 0.000 1.039 191 T CA 1.585 63.664 62.100 -0.035 0.000 1.142 191 T CB -0.294 68.555 68.868 -0.032 0.000 0.866 191 T HN 0.369 nan 8.240 nan 0.000 0.444 192 R N 1.429 121.896 120.500 -0.055 0.000 2.075 192 R HA 0.189 4.529 4.340 0.000 0.000 0.232 192 R C 2.352 178.625 176.300 -0.044 0.000 1.126 192 R CA 1.210 57.280 56.100 -0.050 0.000 0.963 192 R CB -1.089 29.181 30.300 -0.049 0.000 0.858 192 R HN 0.581 nan 8.270 nan 0.000 0.435 193 I N 0.389 120.930 120.570 -0.047 0.000 2.127 193 I HA -0.298 3.872 4.170 0.000 0.000 0.241 193 I C 2.313 178.410 176.117 -0.033 0.000 1.075 193 I CA 1.557 62.834 61.300 -0.037 0.000 1.334 193 I CB -0.570 37.408 38.000 -0.036 0.000 1.040 193 I HN 0.314 nan 8.210 nan 0.000 0.405 194 A N 0.731 123.529 122.820 -0.037 0.000 1.917 194 A HA -0.230 4.090 4.320 0.000 0.000 0.219 194 A C 2.516 180.081 177.584 -0.032 0.000 1.182 194 A CA 2.157 54.173 52.037 -0.034 0.000 0.633 194 A CB -0.870 18.108 19.000 -0.036 0.000 0.819 194 A HN 0.480 nan 8.150 nan 0.000 0.448 195 A N -0.718 122.081 122.820 -0.035 0.000 1.930 195 A HA -0.098 4.222 4.320 0.000 0.000 0.217 195 A C 1.962 179.529 177.584 -0.030 0.000 1.175 195 A CA 1.906 53.923 52.037 -0.034 0.000 0.627 195 A CB -0.428 18.548 19.000 -0.040 0.000 0.815 195 A HN 0.576 nan 8.150 nan 0.000 0.443 196 E N -0.835 119.348 120.200 -0.029 0.000 2.106 196 E HA -0.123 4.228 4.350 0.000 0.000 0.192 196 E C 1.879 178.466 176.600 -0.021 0.000 0.984 196 E CA 1.230 57.615 56.400 -0.024 0.000 0.806 196 E CB -0.141 29.545 29.700 -0.023 0.000 0.750 196 E HN 0.416 nan 8.360 nan 0.000 0.458 197 M N -1.347 118.240 119.600 -0.022 0.000 2.394 197 M HA 0.133 4.613 4.480 0.000 0.000 0.264 197 M C 1.451 177.739 176.300 -0.021 0.000 1.073 197 M CA 1.436 56.723 55.300 -0.021 0.000 1.111 197 M CB 0.016 32.602 32.600 -0.024 0.000 1.401 197 M HN 0.357 nan 8.290 nan 0.000 0.448 198 G N -0.749 108.038 108.800 -0.022 0.000 2.234 198 G HA2 -0.008 3.952 3.960 0.000 0.000 0.153 198 G HA3 -0.008 3.952 3.960 0.000 0.000 0.153 198 G C 0.254 175.142 174.900 -0.019 0.000 1.013 198 G CA -0.113 44.975 45.100 -0.020 0.000 0.712 198 G HN 0.727 nan 8.290 nan 0.000 0.491 199 A N -0.002 122.805 122.820 -0.022 0.000 2.540 199 A HA 0.549 4.870 4.320 0.000 0.000 0.239 199 A C 1.215 178.791 177.584 -0.014 0.000 1.061 199 A CA 1.255 53.280 52.037 -0.019 0.000 0.758 199 A CB 0.366 19.352 19.000 -0.023 0.000 0.991 199 A HN 0.389 nan 8.150 nan 0.000 0.502 200 Q N 0.783 120.581 119.800 -0.003 0.000 2.354 200 Q HA 0.299 4.640 4.340 0.000 0.000 0.203 200 Q C -0.237 175.771 176.000 0.013 0.000 0.933 200 Q CA 0.977 56.782 55.803 0.003 0.000 0.901 200 Q CB 0.184 28.932 28.738 0.017 0.000 1.007 200 Q HN 0.784 nan 8.270 nan 0.000 0.495 201 I N 0.352 120.941 120.570 0.032 0.000 2.647 201 I HA 0.350 4.520 4.170 0.000 0.000 0.295 201 I C -0.977 175.154 176.117 0.023 0.000 1.078 201 I CA -1.027 60.310 61.300 0.062 0.000 1.048 201 I CB 2.241 40.332 38.000 0.152 0.000 1.239 201 I HN -0.124 nan 8.210 nan 0.000 0.421 202 I N 4.687 125.266 120.570 0.015 0.000 2.436 202 I HA 0.364 4.534 4.170 0.000 0.000 0.289 202 I C -0.279 175.829 176.117 -0.014 0.000 1.010 202 I CA -0.632 60.660 61.300 -0.013 0.000 1.098 202 I CB 1.695 39.677 38.000 -0.031 0.000 1.266 202 I HN 0.575 nan 8.210 nan 0.000 0.434 203 K N 4.384 124.758 120.400 -0.044 0.000 2.213 203 K HA 0.607 4.927 4.320 0.000 0.000 0.270 203 K C -0.612 175.904 176.600 -0.140 0.000 1.002 203 K CA -0.027 56.211 56.287 -0.083 0.000 0.868 203 K CB 1.786 34.226 32.500 -0.101 0.000 1.093 203 K HN 0.781 nan 8.250 nan 0.000 0.454 204 T N 1.960 116.404 114.554 -0.184 0.000 2.654 204 T HA 0.439 4.789 4.350 0.000 0.000 0.289 204 T C -1.576 172.857 174.700 -0.446 0.000 1.062 204 T CA -0.504 61.424 62.100 -0.287 0.000 1.041 204 T CB 0.363 69.114 68.868 -0.195 0.000 1.417 204 T HN 0.398 nan 8.240 nan 0.000 0.510 205 Y N 0.378 120.415 120.300 -0.438 0.000 2.457 205 Y HA 0.561 5.111 4.550 0.000 0.000 0.333 205 Y C -0.219 175.565 175.900 -0.192 0.000 1.119 205 Y CA -0.705 57.221 58.100 -0.290 0.000 1.143 205 Y CB 0.845 39.134 38.460 -0.286 0.000 1.230 205 Y HN 0.611 nan 8.280 nan 0.000 0.469 206 Y N 1.535 121.792 120.300 -0.072 0.000 2.397 206 Y HA 0.433 4.983 4.550 0.000 0.000 0.335 206 Y C -0.738 175.146 175.900 -0.028 0.000 1.213 206 Y CA -0.408 57.525 58.100 -0.278 0.000 1.391 206 Y CB 0.497 38.721 38.460 -0.394 0.000 1.293 206 Y HN 0.337 nan 8.280 nan 0.000 0.557 207 V N 6.559 125.928 119.914 -0.908 0.000 2.656 207 V HA 0.167 4.287 4.120 0.000 0.000 0.307 207 V C 0.573 176.217 176.094 -0.752 0.000 1.051 207 V CA -0.832 61.183 62.300 -0.476 0.000 0.893 207 V CB 1.831 33.662 31.823 0.013 0.000 0.999 207 V HN 0.852 nan 8.190 nan 0.000 0.426 208 E N 2.791 122.813 120.200 -0.296 0.000 2.114 208 E HA -0.187 4.163 4.350 0.000 0.000 0.199 208 E C 0.493 177.064 176.600 -0.049 0.000 1.008 208 E CA 1.396 57.739 56.400 -0.095 0.000 0.810 208 E CB -0.050 29.658 29.700 0.012 0.000 0.739 208 E HN 0.786 nan 8.360 nan 0.000 0.456 209 K N -2.616 117.760 120.400 -0.040 0.000 2.501 209 K HA 0.570 4.890 4.320 0.000 0.000 0.252 209 K C 0.501 177.125 176.600 0.040 0.000 0.934 209 K CA -0.259 56.041 56.287 0.021 0.000 0.797 209 K CB 2.204 34.725 32.500 0.035 0.000 1.270 209 K HN -0.001 nan 8.250 nan 0.000 0.431 210 G N 1.795 110.634 108.800 0.064 0.000 2.175 210 G HA2 -0.341 3.620 3.960 0.000 0.000 0.244 210 G HA3 -0.341 3.620 3.960 0.000 0.000 0.244 210 G C 0.405 175.352 174.900 0.077 0.000 0.982 210 G CA 0.237 45.374 45.100 0.063 0.000 0.641 210 G HN 0.663 nan 8.290 nan 0.000 0.527 211 F N 1.854 121.772 119.950 -0.053 0.000 2.147 211 F HA -0.086 4.441 4.527 0.000 0.000 0.301 211 F C 2.447 178.253 175.800 0.009 0.000 1.084 211 F CA 2.636 60.610 58.000 -0.045 0.000 1.268 211 F CB -0.036 38.917 39.000 -0.078 0.000 1.009 211 F HN 0.447 nan 8.300 nan 0.000 0.486 212 E N -0.168 120.079 120.200 0.079 0.000 2.130 212 E HA -0.289 4.062 4.350 0.000 0.000 0.196 212 E C 2.240 178.773 176.600 -0.112 0.000 0.998 212 E CA 1.691 58.083 56.400 -0.012 0.000 0.806 212 E CB -0.294 29.433 29.700 0.045 0.000 0.738 212 E HN 0.505 nan 8.360 nan 0.000 0.459 213 R N 0.298 120.744 120.500 -0.090 0.000 2.090 213 R HA 0.002 4.343 4.340 0.000 0.000 0.228 213 R C 2.446 178.663 176.300 -0.138 0.000 1.110 213 R CA 0.696 56.745 56.100 -0.086 0.000 0.973 213 R CB -0.170 30.107 30.300 -0.038 0.000 0.869 213 R HN 0.164 nan 8.270 nan 0.000 0.440 214 I N 0.104 120.545 120.570 -0.214 0.000 2.163 214 I HA -0.288 3.882 4.170 0.000 0.000 0.243 214 I C 2.072 177.998 176.117 -0.319 0.000 1.085 214 I CA 1.251 62.394 61.300 -0.263 0.000 1.347 214 I CB -0.304 37.482 38.000 -0.357 0.000 1.044 214 I HN -0.016 nan 8.210 nan 0.000 0.408 215 V N 1.016 120.662 119.914 -0.448 0.000 2.295 215 V HA -0.283 3.837 4.120 0.000 0.000 0.246 215 V C 2.711 178.695 176.094 -0.183 0.000 1.049 215 V CA 2.064 64.172 62.300 -0.321 0.000 1.024 215 V CB -0.994 30.648 31.823 -0.301 0.000 0.648 215 V HN 0.501 nan 8.190 nan 0.000 0.447 216 A N 0.418 123.149 122.820 -0.150 0.000 1.930 216 A HA -0.054 4.266 4.320 0.000 0.000 0.217 216 A C 2.276 179.808 177.584 -0.086 0.000 1.175 216 A CA 1.755 53.733 52.037 -0.098 0.000 0.627 216 A CB -0.998 17.958 19.000 -0.074 0.000 0.815 216 A HN 0.562 nan 8.150 nan 0.000 0.443 217 G N -1.863 106.882 108.800 -0.091 0.000 2.848 217 G HA2 0.135 4.095 3.960 0.000 0.000 0.208 217 G HA3 0.135 4.095 3.960 0.000 0.000 0.208 217 G C 0.490 175.345 174.900 -0.075 0.000 1.152 217 G CA 0.798 45.854 45.100 -0.073 0.000 0.789 217 G HN 0.559 nan 8.290 nan 0.000 0.531 218 C N 1.811 121.056 119.300 -0.092 0.000 2.264 218 C HA 0.621 5.081 4.460 0.000 0.000 0.324 218 C C -1.379 173.562 174.990 -0.081 0.000 1.267 218 C CA -2.250 56.716 59.018 -0.086 0.000 1.618 218 C CB 1.536 29.215 27.740 -0.102 0.000 2.278 218 C HN 0.173 nan 8.230 nan 0.000 0.499 219 P HA 0.058 nan 4.420 nan 0.000 0.249 219 P C 0.058 177.314 177.300 -0.073 0.000 1.241 219 P CA 0.768 63.830 63.100 -0.064 0.000 0.781 219 P CB -0.297 31.373 31.700 -0.050 0.000 1.088 220 V N -5.911 113.954 119.914 -0.082 0.000 3.160 220 V HA 0.717 4.837 4.120 0.000 0.000 0.310 220 V C -3.130 172.892 176.094 -0.120 0.000 1.181 220 V CA -3.419 58.824 62.300 -0.096 0.000 1.047 220 V CB 1.272 33.054 31.823 -0.069 0.000 1.068 220 V HN -0.382 nan 8.190 nan 0.000 0.441 221 P HA 0.314 nan 4.420 nan 0.000 0.265 221 P C -0.634 176.620 177.300 -0.077 0.000 1.193 221 P CA 0.457 63.426 63.100 -0.220 0.000 0.765 221 P CB 0.190 31.582 31.700 -0.513 0.000 0.823 222 I N 3.214 123.759 120.570 -0.041 0.000 2.377 222 I HA 0.306 4.476 4.170 0.000 0.000 0.293 222 I C -0.140 176.031 176.117 0.090 0.000 0.987 222 I CA -0.880 60.429 61.300 0.015 0.000 1.185 222 I CB 1.839 39.827 38.000 -0.020 0.000 1.341 222 I HN -0.011 nan 8.210 nan 0.000 0.455 223 V N 6.696 126.663 119.914 0.088 0.000 2.628 223 V HA 0.459 4.580 4.120 0.000 0.000 0.306 223 V C -0.079 176.028 176.094 0.021 0.000 1.045 223 V CA -0.671 61.675 62.300 0.076 0.000 0.905 223 V CB 2.273 34.137 31.823 0.069 0.000 0.997 223 V HN 0.569 nan 8.190 nan 0.000 0.436 224 I N 1.979 122.552 120.570 0.004 0.000 2.498 224 I HA 0.920 5.090 4.170 0.000 0.000 0.301 224 I C 0.251 176.301 176.117 -0.112 0.000 0.984 224 I CA -0.326 60.941 61.300 -0.055 0.000 1.204 224 I CB 1.585 39.557 38.000 -0.046 0.000 1.362 224 I HN 0.600 nan 8.210 nan 0.000 0.471 225 A N 3.816 126.502 122.820 -0.224 0.000 2.304 225 A HA 0.618 4.939 4.320 0.000 0.000 0.301 225 A C 1.189 178.754 177.584 -0.031 0.000 1.132 225 A CA -0.062 51.859 52.037 -0.193 0.000 0.819 225 A CB 0.745 19.469 19.000 -0.459 0.000 1.094 225 A HN 1.054 nan 8.150 nan 0.000 0.492 226 G N 0.720 109.541 108.800 0.035 0.000 2.408 226 G HA2 0.396 4.357 3.960 0.000 0.000 0.217 226 G HA3 0.396 4.357 3.960 0.000 0.000 0.217 226 G C 1.164 176.140 174.900 0.126 0.000 1.150 226 G CA 0.985 46.118 45.100 0.056 0.000 0.776 226 G HN 2.320 nan 8.290 nan 0.000 0.542 227 G N 0.039 108.975 108.800 0.227 0.000 2.698 227 G HA2 -0.169 3.791 3.960 0.000 0.000 0.233 227 G HA3 -0.169 3.791 3.960 0.000 0.000 0.233 227 G C 0.125 175.102 174.900 0.128 0.000 1.352 227 G CA 0.045 45.293 45.100 0.247 0.000 0.879 227 G HN 1.090 nan 8.290 nan 0.000 0.567 228 K N -0.122 120.334 120.400 0.093 0.000 2.440 228 K HA 0.456 4.777 4.320 0.000 0.000 0.270 228 K C 0.481 177.085 176.600 0.006 0.000 0.980 228 K CA 0.170 56.484 56.287 0.045 0.000 0.953 228 K CB 0.467 32.990 32.500 0.038 0.000 0.925 228 K HN 0.585 nan 8.250 nan 0.000 0.497 229 K N 2.355 122.741 120.400 -0.023 0.000 2.491 229 K HA 0.023 4.344 4.320 0.000 0.000 0.279 229 K C -0.982 175.601 176.600 -0.028 0.000 1.026 229 K CA 0.566 56.825 56.287 -0.047 0.000 1.070 229 K CB -0.150 32.318 32.500 -0.053 0.000 0.887 229 K HN 0.605 nan 8.250 nan 0.000 0.481 230 L N 6.248 127.449 121.223 -0.037 0.000 2.303 230 L HA 0.548 4.888 4.340 0.000 0.000 0.266 230 L C -2.025 174.821 176.870 -0.039 0.000 1.011 230 L CA -2.858 51.963 54.840 -0.032 0.000 0.818 230 L CB 1.751 43.791 42.059 -0.032 0.000 1.326 230 L HN 0.560 nan 8.230 nan 0.000 0.435 231 P HA 0.021 nan 4.420 nan 0.000 0.264 231 P C -0.096 177.165 177.300 -0.065 0.000 1.193 231 P CA 0.074 63.155 63.100 -0.032 0.000 0.763 231 P CB 0.633 32.309 31.700 -0.039 0.000 0.810 232 E N 2.213 122.378 120.200 -0.057 0.000 2.108 232 E HA -0.266 4.085 4.350 0.000 0.000 0.203 232 E C 1.890 178.416 176.600 -0.123 0.000 1.022 232 E CA 1.607 57.922 56.400 -0.142 0.000 0.823 232 E CB -0.324 29.167 29.700 -0.348 0.000 0.744 232 E HN 0.389 nan 8.360 nan 0.000 0.456 233 R N 0.398 120.778 120.500 -0.201 0.000 2.115 233 R HA -0.128 4.212 4.340 0.000 0.000 0.230 233 R C 1.901 178.065 176.300 -0.226 0.000 1.111 233 R CA 1.428 57.287 56.100 -0.401 0.000 0.976 233 R CB 0.021 29.742 30.300 -0.964 0.000 0.870 233 R HN 0.246 nan 8.270 nan 0.000 0.445 234 E N -0.322 119.776 120.200 -0.169 0.000 2.107 234 E HA -0.129 4.221 4.350 0.000 0.000 0.191 234 E C 1.909 178.457 176.600 -0.087 0.000 0.982 234 E CA 0.949 57.282 56.400 -0.111 0.000 0.809 234 E CB -0.028 29.624 29.700 -0.081 0.000 0.756 234 E HN 0.404 nan 8.360 nan 0.000 0.459 235 A N 1.254 124.021 122.820 -0.087 0.000 1.883 235 A HA -0.182 4.139 4.320 0.000 0.000 0.217 235 A C 2.174 179.712 177.584 -0.077 0.000 1.186 235 A CA 1.152 53.141 52.037 -0.079 0.000 0.624 235 A CB -0.698 18.250 19.000 -0.086 0.000 0.822 235 A HN 0.148 nan 8.150 nan 0.000 0.444 236 L N -0.814 120.368 121.223 -0.068 0.000 2.131 236 L HA -0.161 4.179 4.340 0.000 0.000 0.210 236 L C 2.679 179.549 176.870 -0.001 0.000 1.092 236 L CA 1.127 55.952 54.840 -0.025 0.000 0.759 236 L CB -0.513 41.551 42.059 0.009 0.000 0.903 236 L HN 0.375 nan 8.230 nan 0.000 0.435 237 E N 0.101 120.276 120.200 -0.041 0.000 2.051 237 E HA -0.271 4.079 4.350 0.000 0.000 0.192 237 E C 2.150 178.721 176.600 -0.049 0.000 0.991 237 E CA 1.421 57.809 56.400 -0.021 0.000 0.799 237 E CB -0.187 29.475 29.700 -0.064 0.000 0.748 237 E HN 0.433 nan 8.360 nan 0.000 0.449 238 M N 0.161 119.677 119.600 -0.142 0.000 2.073 238 M HA -0.252 4.228 4.480 0.000 0.000 0.258 238 M C 2.476 178.539 176.300 -0.394 0.000 1.070 238 M CA 1.785 56.885 55.300 -0.333 0.000 1.103 238 M CB -0.246 32.227 32.600 -0.212 0.000 1.321 238 M HN 0.201 nan 8.290 nan 0.000 0.405 239 C N -0.694 118.484 119.300 -0.202 0.000 2.413 239 C HA -0.229 4.232 4.460 0.000 0.000 0.277 239 C C 2.246 177.137 174.990 -0.165 0.000 1.228 239 C CA 1.053 59.966 59.018 -0.175 0.000 1.731 239 C CB -1.702 25.988 27.740 -0.084 0.000 2.042 239 C HN 0.891 nan 8.230 nan 0.000 0.468 240 W N 1.244 122.426 121.300 -0.196 0.000 2.318 240 W HA -0.208 4.453 4.660 0.000 0.000 0.313 240 W C 2.571 178.986 176.519 -0.174 0.000 1.221 240 W CA 1.780 59.038 57.345 -0.145 0.000 1.266 240 W CB -0.364 29.035 29.460 -0.102 0.000 1.150 240 W HN 0.304 nan 8.180 nan 0.000 0.496 241 Q N 0.112 119.890 119.800 -0.036 0.000 2.050 241 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 241 Q C 2.371 178.141 176.000 -0.383 0.000 0.980 241 Q CA 2.021 57.711 55.803 -0.188 0.000 0.840 241 Q CB -1.470 27.118 28.738 -0.250 0.000 0.898 241 Q HN 0.449 nan 8.270 nan 0.000 0.424 242 A N 1.308 123.776 122.820 -0.587 0.000 1.865 242 A HA -0.177 4.143 4.320 0.000 0.000 0.217 242 A C 2.103 179.583 177.584 -0.174 0.000 1.191 242 A CA 1.390 53.159 52.037 -0.446 0.000 0.623 242 A CB -0.583 18.114 19.000 -0.505 0.000 0.826 242 A HN 0.266 nan 8.150 nan 0.000 0.444 243 I N 0.392 120.799 120.570 -0.271 0.000 2.163 243 I HA -0.238 3.933 4.170 0.000 0.000 0.243 243 I C 2.201 178.129 176.117 -0.314 0.000 1.085 243 I CA 2.263 63.408 61.300 -0.258 0.000 1.347 243 I CB -1.604 36.207 38.000 -0.314 0.000 1.044 243 I HN 0.441 nan 8.210 nan 0.000 0.408 244 D N 0.627 120.689 120.400 -0.563 0.000 2.149 244 D HA -0.227 4.413 4.640 0.000 0.000 0.198 244 D C 1.970 178.129 176.300 -0.235 0.000 0.990 244 D CA 1.239 54.886 54.000 -0.588 0.000 0.839 244 D CB 0.036 40.154 40.800 -1.136 0.000 0.948 244 D HN 0.388 nan 8.370 nan 0.000 0.460 245 Q N -1.504 118.242 119.800 -0.090 0.000 2.365 245 Q HA 0.269 4.609 4.340 0.000 0.000 0.203 245 Q C 1.008 177.075 176.000 0.112 0.000 0.929 245 Q CA 0.427 56.289 55.803 0.098 0.000 0.948 245 Q CB 0.870 29.801 28.738 0.322 0.000 1.043 245 Q HN 0.410 nan 8.270 nan 0.000 0.505 246 G N -0.003 108.821 108.800 0.041 0.000 2.211 246 G HA2 -0.224 3.736 3.960 0.000 0.000 0.201 246 G HA3 -0.224 3.736 3.960 0.000 0.000 0.201 246 G C 0.299 175.221 174.900 0.037 0.000 0.997 246 G CA -0.297 44.809 45.100 0.011 0.000 0.652 246 G HN 0.489 nan 8.290 nan 0.000 0.500 247 A N 0.434 123.347 122.820 0.155 0.000 2.547 247 A HA 0.589 4.909 4.320 0.000 0.000 0.233 247 A C 1.407 179.012 177.584 0.035 0.000 1.067 247 A CA 1.428 53.553 52.037 0.147 0.000 0.763 247 A CB 0.344 19.468 19.000 0.206 0.000 1.007 247 A HN 0.983 nan 8.150 nan 0.000 0.506 248 S N 0.170 115.899 115.700 0.049 0.000 2.577 248 S HA 0.478 4.948 4.470 0.000 0.000 0.219 248 S C 0.638 175.329 174.600 0.151 0.000 0.962 248 S CA 0.481 58.717 58.200 0.059 0.000 0.921 248 S CB -0.150 63.040 63.200 -0.017 0.000 0.789 248 S HN 1.651 nan 8.310 nan 0.000 0.497 249 G N 0.646 109.492 108.800 0.077 0.000 2.316 249 G HA2 0.405 4.365 3.960 0.000 0.000 0.296 249 G HA3 0.405 4.365 3.960 0.000 0.000 0.296 249 G C -1.628 173.262 174.900 -0.016 0.000 1.399 249 G CA -0.147 44.963 45.100 0.017 0.000 0.833 249 G HN 0.609 nan 8.290 nan 0.000 0.565 250 V N -2.261 117.623 119.914 -0.050 0.000 2.962 250 V HA 0.903 5.024 4.120 0.000 0.000 0.313 250 V C -1.616 174.460 176.094 -0.031 0.000 1.099 250 V CA -0.782 61.489 62.300 -0.047 0.000 0.971 250 V CB 2.347 34.131 31.823 -0.066 0.000 1.028 250 V HN 0.898 nan 8.190 nan 0.000 0.430 251 D N 3.891 124.278 120.400 -0.022 0.000 2.378 251 D HA 0.444 5.084 4.640 0.000 0.000 0.265 251 D C -0.593 175.729 176.300 0.036 0.000 1.229 251 D CA -0.241 53.763 54.000 0.007 0.000 0.914 251 D CB 1.156 41.948 40.800 -0.013 0.000 1.140 251 D HN 0.712 nan 8.370 nan 0.000 0.516 252 M N 1.632 121.265 119.600 0.055 0.000 2.274 252 M HA 0.514 4.995 4.480 0.000 0.000 0.344 252 M C 1.115 177.498 176.300 0.138 0.000 1.161 252 M CA -0.093 55.242 55.300 0.059 0.000 1.126 252 M CB 2.018 34.624 32.600 0.010 0.000 1.522 252 M HN 0.436 nan 8.290 nan 0.000 0.461 253 G N 1.079 109.939 108.800 0.100 0.000 2.446 253 G HA2 0.161 4.121 3.960 0.000 0.000 0.202 253 G HA3 0.161 4.121 3.960 0.000 0.000 0.202 253 G C 1.081 175.487 174.900 -0.822 0.000 1.842 253 G CA -0.204 44.974 45.100 0.129 0.000 0.703 253 G HN 0.659 nan 8.290 nan 0.000 0.731 254 R N 0.701 120.697 120.500 -0.839 0.000 2.113 254 R HA -0.089 4.251 4.340 0.000 0.000 0.244 254 R C 2.099 178.032 176.300 -0.611 0.000 1.142 254 R CA 1.532 57.036 56.100 -0.994 0.000 0.953 254 R CB -0.415 29.663 30.300 -0.370 0.000 0.860 254 R HN 0.230 nan 8.270 nan 0.000 0.438 255 N N 0.438 118.948 118.700 -0.317 0.000 2.513 255 N HA -0.109 4.631 4.740 0.000 0.000 0.187 255 N C 1.538 176.946 175.510 -0.171 0.000 1.056 255 N CA 1.066 54.001 53.050 -0.191 0.000 0.907 255 N CB 0.097 38.517 38.487 -0.113 0.000 0.954 255 N HN 0.338 nan 8.380 nan 0.000 0.445 256 I N -0.755 119.685 120.570 -0.218 0.000 3.132 256 I HA -0.067 4.103 4.170 0.000 0.000 0.255 256 I C 1.529 177.614 176.117 -0.054 0.000 1.118 256 I CA 0.181 61.430 61.300 -0.085 0.000 1.463 256 I CB -0.170 37.842 38.000 0.020 0.000 1.356 256 I HN -0.075 nan 8.210 nan 0.000 0.463 257 F N 0.617 120.572 119.950 0.008 0.000 2.661 257 F HA 0.125 4.653 4.527 0.001 0.000 0.298 257 F C 1.876 177.655 175.800 -0.035 0.000 1.137 257 F CA 0.458 58.445 58.000 -0.023 0.000 1.454 257 F CB -1.006 37.974 39.000 -0.034 0.000 1.103 257 F HN 0.021 nan 8.300 nan 0.000 0.577 258 Q N 0.568 120.306 119.800 -0.104 0.000 2.319 258 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 258 Q C 0.781 176.761 176.000 -0.033 0.000 0.896 258 Q CA -0.075 55.712 55.803 -0.027 0.000 0.942 258 Q CB 0.317 28.997 28.738 -0.097 0.000 1.083 258 Q HN 0.410 nan 8.270 nan 0.000 0.510 259 S N 0.142 115.824 115.700 -0.030 0.000 2.603 259 S HA 0.014 4.484 4.470 0.000 0.000 0.268 259 S C 0.603 175.194 174.600 -0.015 0.000 1.317 259 S CA -0.534 57.669 58.200 0.005 0.000 1.012 259 S CB 0.847 64.070 63.200 0.038 0.000 0.926 259 S HN 0.104 nan 8.310 nan 0.000 0.539 260 D N 0.669 121.041 120.400 -0.046 0.000 2.277 260 D HA 0.022 4.662 4.640 0.000 0.000 0.208 260 D C 0.040 175.989 176.300 -0.586 0.000 0.962 260 D CA 1.028 54.852 54.000 -0.294 0.000 0.865 260 D CB -0.051 40.541 40.800 -0.346 0.000 0.939 260 D HN 0.615 nan 8.370 nan 0.000 0.510 261 H N -0.304 118.829 119.070 0.106 0.000 2.380 261 H HA 0.161 4.717 4.556 0.001 0.000 0.231 261 H C -1.699 173.702 175.328 0.121 0.000 1.415 261 H CA -1.270 54.825 56.048 0.079 0.000 1.433 261 H CB 1.655 31.418 29.762 0.002 0.000 1.544 261 H HN 0.031 nan 8.280 nan 0.000 0.503 262 P HA -0.136 nan 4.420 nan 0.000 0.216 262 P C 1.663 179.001 177.300 0.065 0.000 1.153 262 P CA 0.635 63.787 63.100 0.086 0.000 0.848 262 P CB 0.532 32.263 31.700 0.053 0.000 0.787 263 V N 0.658 120.579 119.914 0.012 0.000 2.407 263 V HA -0.209 3.912 4.120 0.000 0.000 0.248 263 V C 2.826 178.870 176.094 -0.084 0.000 1.055 263 V CA 2.106 64.334 62.300 -0.120 0.000 1.049 263 V CB -1.699 30.004 31.823 -0.201 0.000 0.662 263 V HN 0.107 nan 8.190 nan 0.000 0.455 264 A N -0.424 122.415 122.820 0.033 0.000 1.898 264 A HA -0.244 4.076 4.320 0.000 0.000 0.216 264 A C 2.157 179.883 177.584 0.236 0.000 1.181 264 A CA 2.224 54.312 52.037 0.085 0.000 0.620 264 A CB -0.546 18.451 19.000 -0.006 0.000 0.819 264 A HN 0.450 nan 8.150 nan 0.000 0.442 265 M N -0.169 119.609 119.600 0.297 0.000 2.108 265 M HA -0.134 4.346 4.480 0.000 0.000 0.261 265 M C 2.072 178.418 176.300 0.076 0.000 1.066 265 M CA 1.887 57.274 55.300 0.145 0.000 1.107 265 M CB -0.698 31.932 32.600 0.050 0.000 1.356 265 M HN 0.439 nan 8.290 nan 0.000 0.406 266 M N -0.637 119.003 119.600 0.067 0.000 2.117 266 M HA -0.257 4.224 4.480 0.000 0.000 0.262 266 M C 2.049 178.394 176.300 0.074 0.000 1.065 266 M CA 1.798 57.138 55.300 0.066 0.000 1.114 266 M CB -0.565 32.079 32.600 0.073 0.000 1.361 266 M HN 0.214 nan 8.290 nan 0.000 0.408 267 K N 0.428 120.860 120.400 0.053 0.000 2.063 267 K HA -0.125 4.196 4.320 0.000 0.000 0.208 267 K C 2.143 178.806 176.600 0.104 0.000 1.048 267 K CA 1.540 57.872 56.287 0.075 0.000 0.928 267 K CB -0.335 32.186 32.500 0.035 0.000 0.713 267 K HN 0.310 nan 8.250 nan 0.000 0.442 268 A N 1.089 123.973 122.820 0.106 0.000 1.877 268 A HA -0.133 4.187 4.320 0.000 0.000 0.216 268 A C 2.410 180.047 177.584 0.089 0.000 1.186 268 A CA 1.523 53.626 52.037 0.110 0.000 0.620 268 A CB -0.781 18.291 19.000 0.121 0.000 0.822 268 A HN 0.070 nan 8.150 nan 0.000 0.443 269 V N 0.256 120.206 119.914 0.061 0.000 2.332 269 V HA -0.355 3.766 4.120 0.000 0.000 0.248 269 V C 2.682 178.797 176.094 0.035 0.000 1.055 269 V CA 2.306 64.626 62.300 0.034 0.000 1.038 269 V CB -1.003 30.831 31.823 0.018 0.000 0.651 269 V HN 0.618 nan 8.190 nan 0.000 0.450 270 Q N -0.366 119.481 119.800 0.078 0.000 2.096 270 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 270 Q C 2.473 178.533 176.000 0.100 0.000 0.982 270 Q CA 1.923 57.792 55.803 0.111 0.000 0.850 270 Q CB -0.436 28.413 28.738 0.185 0.000 0.901 270 Q HN 0.696 nan 8.270 nan 0.000 0.422 271 A N 0.458 123.380 122.820 0.171 0.000 1.883 271 A HA -0.155 4.165 4.320 0.000 0.000 0.217 271 A C 2.369 180.044 177.584 0.153 0.000 1.186 271 A CA 1.555 53.736 52.037 0.240 0.000 0.624 271 A CB -0.796 18.329 19.000 0.208 0.000 0.822 271 A HN 0.218 nan 8.150 nan 0.000 0.444 272 V N -0.556 119.423 119.914 0.109 0.000 2.287 272 V HA -0.233 3.887 4.120 0.000 0.000 0.248 272 V C 2.545 178.627 176.094 -0.021 0.000 1.053 272 V CA 2.094 64.453 62.300 0.099 0.000 1.027 272 V CB -0.740 31.143 31.823 0.100 0.000 0.646 272 V HN 0.375 nan 8.190 nan 0.000 0.447 273 V N -0.888 118.960 119.914 -0.110 0.000 2.346 273 V HA -0.156 3.965 4.120 0.000 0.000 0.244 273 V C 2.279 178.161 176.094 -0.353 0.000 1.037 273 V CA 1.817 63.957 62.300 -0.267 0.000 1.029 273 V CB -0.667 30.942 31.823 -0.357 0.000 0.663 273 V HN 0.601 nan 8.190 nan 0.000 0.454 274 H N -1.426 117.509 119.070 -0.224 0.000 2.553 274 H HA 0.161 4.717 4.556 0.000 0.000 0.276 274 H C 1.320 176.443 175.328 -0.342 0.000 0.979 274 H CA 0.968 56.794 56.048 -0.370 0.000 1.268 274 H CB 0.316 29.702 29.762 -0.626 0.000 1.450 274 H HN 0.495 nan 8.280 nan 0.000 0.527 275 H N 0.252 119.407 119.070 0.140 0.000 2.674 275 H HA 0.149 4.705 4.556 0.001 0.000 0.274 275 H C 0.326 175.705 175.328 0.086 0.000 1.121 275 H CA -0.353 55.757 56.048 0.104 0.000 1.132 275 H CB 0.401 30.223 29.762 0.100 0.000 1.606 275 H HN 0.169 nan 8.280 nan 0.000 0.558 276 N N 1.350 120.138 118.700 0.147 0.000 2.708 276 N HA -0.170 4.570 4.740 0.000 0.000 0.251 276 N C -0.094 175.540 175.510 0.207 0.000 1.123 276 N CA 0.701 53.836 53.050 0.141 0.000 0.739 276 N CB -0.551 38.007 38.487 0.118 0.000 1.113 276 N HN 0.438 nan 8.380 nan 0.000 0.561 277 E N 0.770 121.098 120.200 0.214 0.000 2.415 277 E HA 0.044 4.394 4.350 0.000 0.000 0.262 277 E C 0.971 177.738 176.600 0.277 0.000 1.038 277 E CA 0.297 56.819 56.400 0.204 0.000 0.921 277 E CB 0.488 30.292 29.700 0.174 0.000 0.950 277 E HN 0.393 nan 8.360 nan 0.000 0.438 278 T N -1.151 113.494 114.554 0.151 0.000 2.828 278 T HA 0.357 4.708 4.350 0.000 0.000 0.290 278 T C 1.311 175.964 174.700 -0.079 0.000 1.019 278 T CA -0.178 61.895 62.100 -0.047 0.000 1.031 278 T CB 1.179 69.959 68.868 -0.146 0.000 1.001 278 T HN 0.380 nan 8.240 nan 0.000 0.531 279 A N 1.129 123.752 122.820 -0.328 0.000 1.908 279 A HA -0.106 4.214 4.320 0.000 0.000 0.218 279 A C 2.054 179.610 177.584 -0.046 0.000 1.181 279 A CA 1.791 53.741 52.037 -0.144 0.000 0.627 279 A CB -0.984 17.867 19.000 -0.248 0.000 0.818 279 A HN 0.915 nan 8.150 nan 0.000 0.445 280 D N -0.558 119.790 120.400 -0.086 0.000 2.077 280 D HA -0.112 4.528 4.640 0.000 0.000 0.196 280 D C 2.206 178.547 176.300 0.068 0.000 0.986 280 D CA 0.941 54.940 54.000 -0.001 0.000 0.829 280 D CB -0.374 40.400 40.800 -0.043 0.000 0.983 280 D HN 0.226 nan 8.370 nan 0.000 0.453 281 R N 0.885 121.405 120.500 0.034 0.000 2.103 281 R HA -0.093 4.248 4.340 0.000 0.000 0.242 281 R C 2.216 178.564 176.300 0.081 0.000 1.142 281 R CA 1.152 57.282 56.100 0.051 0.000 0.960 281 R CB -0.851 29.475 30.300 0.044 0.000 0.858 281 R HN 0.157 nan 8.270 nan 0.000 0.439 282 A N 0.323 123.204 122.820 0.100 0.000 1.883 282 A HA -0.230 4.090 4.320 0.000 0.000 0.217 282 A C 2.096 179.778 177.584 0.165 0.000 1.186 282 A CA 1.437 53.549 52.037 0.125 0.000 0.624 282 A CB -0.832 18.244 19.000 0.128 0.000 0.822 282 A HN 0.418 nan 8.150 nan 0.000 0.444 283 Y N 0.755 121.085 120.300 0.049 0.000 2.293 283 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 283 Y C 2.181 178.160 175.900 0.131 0.000 1.137 283 Y CA 1.985 60.139 58.100 0.090 0.000 1.202 283 Y CB -0.226 38.256 38.460 0.036 0.000 0.990 283 Y HN 0.504 nan 8.280 nan 0.000 0.537 284 E N -0.371 119.868 120.200 0.064 0.000 2.107 284 E HA -0.183 4.167 4.350 0.000 0.000 0.191 284 E C 2.194 178.755 176.600 -0.065 0.000 0.982 284 E CA 0.846 57.225 56.400 -0.035 0.000 0.809 284 E CB -0.283 29.425 29.700 0.014 0.000 0.756 284 E HN 0.342 nan 8.360 nan 0.000 0.459 285 L N 0.647 121.868 121.223 -0.004 0.000 2.042 285 L HA -0.221 4.120 4.340 0.000 0.000 0.210 285 L C 2.274 179.129 176.870 -0.026 0.000 1.076 285 L CA 1.825 56.663 54.840 -0.003 0.000 0.749 285 L CB -0.571 41.517 42.059 0.047 0.000 0.893 285 L HN 0.252 nan 8.230 nan 0.000 0.432 286 Y N 0.616 120.827 120.300 -0.147 0.000 2.114 286 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 286 Y C 2.518 178.252 175.900 -0.277 0.000 1.143 286 Y CA 1.798 59.781 58.100 -0.196 0.000 1.135 286 Y CB -0.545 37.785 38.460 -0.216 0.000 0.980 286 Y HN 0.110 nan 8.280 nan 0.000 0.499 287 L N 0.174 121.080 121.223 -0.528 0.000 2.127 287 L HA -0.229 4.111 4.340 0.000 0.000 0.211 287 L C 2.375 178.998 176.870 -0.412 0.000 1.089 287 L CA 1.655 56.155 54.840 -0.567 0.000 0.757 287 L CB -0.857 40.959 42.059 -0.403 0.000 0.899 287 L HN 0.378 nan 8.230 nan 0.000 0.434 288 S N -1.628 113.903 115.700 -0.282 0.000 2.660 288 S HA 0.037 4.507 4.470 0.000 0.000 0.228 288 S C 0.357 174.826 174.600 -0.219 0.000 0.966 288 S CA 0.236 58.313 58.200 -0.205 0.000 0.940 288 S CB -0.203 62.922 63.200 -0.127 0.000 0.773 288 S HN 0.421 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.008 120.200 -0.320 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.215 56.400 -0.308 0.000 0.976 289 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440