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_G 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 0.021 0.000 0.502 11 K N 0.521 120.941 120.400 0.033 0.000 2.259 11 K HA 0.519 4.839 4.320 0.000 0.000 0.252 11 K C -1.660 174.935 176.600 -0.008 0.000 0.936 11 K CA -0.913 55.357 56.287 -0.027 0.000 0.810 11 K CB 2.423 34.917 32.500 -0.009 0.000 1.143 11 K HN 0.075 nan 8.250 nan 0.000 0.427 12 D N 2.212 122.528 120.400 -0.140 0.000 2.454 12 D HA 0.220 4.860 4.640 0.000 0.000 0.247 12 D C -0.398 175.816 176.300 -0.143 0.000 1.129 12 D CA -0.466 53.500 54.000 -0.057 0.000 0.877 12 D CB 0.342 41.123 40.800 -0.031 0.000 1.082 12 D HN 0.349 nan 8.370 nan 0.000 0.537 13 F N 2.239 122.190 119.950 0.002 0.000 2.789 13 F HA 0.186 4.713 4.527 0.001 0.000 0.300 13 F C 1.146 176.948 175.800 0.004 0.000 1.132 13 F CA -0.252 57.749 58.000 0.002 0.000 1.404 13 F CB 0.088 39.089 39.000 0.002 0.000 1.114 13 F HN 0.211 nan 8.300 nan 0.000 0.584 14 R N 0.176 120.767 120.500 0.151 0.000 3.251 14 R HA -0.195 4.146 4.340 0.000 0.000 0.249 14 R C 1.062 177.418 176.300 0.094 0.000 0.949 14 R CA 0.773 56.927 56.100 0.090 0.000 0.645 14 R CB -2.796 27.535 30.300 0.052 0.000 1.065 14 R HN 0.447 nan 8.270 nan 0.000 0.452 15 T N -2.499 112.116 114.554 0.102 0.000 3.098 15 T HA -0.115 4.235 4.350 0.000 0.000 0.266 15 T C 1.246 175.972 174.700 0.042 0.000 1.145 15 T CA 1.187 63.328 62.100 0.068 0.000 1.092 15 T CB -0.057 68.837 68.868 0.043 0.000 0.908 15 T HN 0.491 nan 8.240 nan 0.000 0.526 16 D N 0.165 120.589 120.400 0.041 0.000 2.349 16 D HA 0.001 4.641 4.640 0.000 0.000 0.215 16 D C 0.848 177.165 176.300 0.027 0.000 1.016 16 D CA 0.119 54.136 54.000 0.029 0.000 0.870 16 D CB -0.177 40.638 40.800 0.026 0.000 0.917 16 D HN 0.553 nan 8.370 nan 0.000 0.524 17 Q N 1.066 120.886 119.800 0.033 0.000 2.394 17 Q HA 0.371 4.711 4.340 0.000 0.000 0.261 17 Q C -2.694 173.326 176.000 0.033 0.000 1.023 17 Q CA -1.840 53.981 55.803 0.030 0.000 0.720 17 Q CB 1.896 30.651 28.738 0.028 0.000 1.241 17 Q HN -0.072 nan 8.270 nan 0.000 0.483 18 P HA 0.021 nan 4.420 nan 0.000 0.275 18 P C -1.003 176.315 177.300 0.030 0.000 1.228 18 P CA -0.370 62.747 63.100 0.029 0.000 0.786 18 P CB 0.681 32.394 31.700 0.023 0.000 0.927 19 Q N 1.888 121.708 119.800 0.034 0.000 2.361 19 Q HA 0.086 4.427 4.340 0.000 0.000 0.276 19 Q C -0.507 175.511 176.000 0.031 0.000 1.022 19 Q CA 0.317 56.141 55.803 0.034 0.000 0.898 19 Q CB 0.415 29.175 28.738 0.036 0.000 1.246 19 Q HN 0.298 nan 8.270 nan 0.000 0.410 20 K N 3.440 123.860 120.400 0.032 0.000 2.507 20 K HA 0.299 4.620 4.320 0.000 0.000 0.251 20 K C -1.211 175.411 176.600 0.038 0.000 0.943 20 K CA -0.823 55.483 56.287 0.032 0.000 0.794 20 K CB 1.071 33.588 32.500 0.028 0.000 1.188 20 K HN 0.668 nan 8.250 nan 0.000 0.428 21 N N 3.083 121.807 118.700 0.039 0.000 2.492 21 N HA 0.146 4.887 4.740 0.000 0.000 0.260 21 N C -0.334 175.207 175.510 0.051 0.000 1.215 21 N CA 0.183 53.262 53.050 0.048 0.000 0.923 21 N CB 0.561 39.077 38.487 0.048 0.000 1.092 21 N HN 0.473 nan 8.380 nan 0.000 0.448 22 I N 3.073 123.682 120.570 0.064 0.000 2.304 22 I HA 0.220 4.391 4.170 0.000 0.000 0.291 22 I C -1.692 174.475 176.117 0.084 0.000 1.018 22 I CA -1.724 59.616 61.300 0.067 0.000 1.260 22 I CB 0.887 38.930 38.000 0.072 0.000 1.390 22 I HN 0.273 nan 8.210 nan 0.000 0.475 23 P HA 0.117 nan 4.420 nan 0.000 0.271 23 P C -0.911 176.463 177.300 0.123 0.000 1.218 23 P CA -0.209 62.939 63.100 0.081 0.000 0.780 23 P CB 0.409 32.131 31.700 0.038 0.000 0.901 24 F N 1.994 121.927 119.950 -0.029 0.000 2.405 24 F HA 0.277 4.805 4.527 0.000 0.000 0.355 24 F C 1.334 177.103 175.800 -0.051 0.000 1.121 24 F CA -0.150 57.822 58.000 -0.047 0.000 1.112 24 F CB 1.090 40.051 39.000 -0.064 0.000 1.126 24 F HN 0.370 nan 8.300 nan 0.000 0.481 25 T N 3.029 117.275 114.554 -0.513 0.000 3.014 25 T HA 0.126 4.476 4.350 0.000 0.000 0.250 25 T C 0.634 175.098 174.700 -0.393 0.000 1.060 25 T CA -0.177 61.725 62.100 -0.330 0.000 1.040 25 T CB -0.258 68.475 68.868 -0.226 0.000 0.971 25 T HN 0.382 nan 8.240 nan 0.000 0.497 26 L N 3.289 124.103 121.223 -0.683 0.000 2.667 26 L HA 0.152 4.493 4.340 0.000 0.000 0.278 26 L C 0.582 177.281 176.870 -0.286 0.000 1.217 26 L CA -0.023 54.519 54.840 -0.496 0.000 0.935 26 L CB -0.237 41.486 42.059 -0.560 0.000 1.193 26 L HN 0.258 nan 8.230 nan 0.000 0.493 27 K N 5.245 125.489 120.400 -0.259 0.000 2.441 27 K HA 0.059 4.379 4.320 0.000 0.000 0.273 27 K C 1.125 177.643 176.600 -0.137 0.000 1.090 27 K CA 0.957 57.135 56.287 -0.182 0.000 1.158 27 K CB -0.330 32.056 32.500 -0.190 0.000 0.847 27 K HN 1.036 nan 8.250 nan 0.000 0.483 28 G N 3.087 111.837 108.800 -0.083 0.000 2.155 28 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 28 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 28 G C 0.397 175.289 174.900 -0.013 0.000 0.983 28 G CA 0.281 45.351 45.100 -0.049 0.000 0.676 28 G HN 0.688 nan 8.290 nan 0.000 0.528 29 C N 0.500 119.818 119.300 0.029 0.000 2.863 29 C HA 0.586 5.047 4.460 0.000 0.000 0.284 29 C C 2.276 177.391 174.990 0.208 0.000 1.426 29 C CA 0.108 59.194 59.018 0.113 0.000 1.782 29 C CB -0.259 27.601 27.740 0.200 0.000 2.554 29 C HN 0.747 nan 8.230 nan 0.000 0.566 30 G N 0.388 109.278 108.800 0.151 0.000 2.920 30 G HA2 0.323 4.284 3.960 0.000 0.000 0.208 30 G HA3 0.323 4.284 3.960 0.000 0.000 0.208 30 G C 0.867 175.809 174.900 0.070 0.000 1.159 30 G CA 0.914 46.114 45.100 0.167 0.000 0.784 30 G HN 0.613 nan 8.290 nan 0.000 0.535 31 A N 0.360 123.198 122.820 0.030 0.000 2.812 31 A HA 0.691 5.012 4.320 0.000 0.000 0.294 31 A C -0.021 177.553 177.584 -0.017 0.000 1.014 31 A CA -0.408 51.631 52.037 0.003 0.000 1.024 31 A CB 0.063 19.066 19.000 0.005 0.000 1.162 31 A HN 0.195 nan 8.150 nan 0.000 0.511 32 L N -0.505 120.688 121.223 -0.049 0.000 2.322 32 L HA 0.461 4.801 4.340 0.000 0.000 0.269 32 L C 0.088 176.908 176.870 -0.084 0.000 1.012 32 L CA -1.063 53.737 54.840 -0.067 0.000 0.815 32 L CB 1.430 43.435 42.059 -0.090 0.000 1.295 32 L HN 0.366 nan 8.230 nan 0.000 0.438 33 D N -0.335 120.038 120.400 -0.045 0.000 2.361 33 D HA -0.073 4.568 4.640 0.000 0.000 0.239 33 D C 0.593 176.891 176.300 -0.004 0.000 1.200 33 D CA 0.186 54.187 54.000 0.001 0.000 0.915 33 D CB 0.861 41.680 40.800 0.032 0.000 1.170 33 D HN 0.407 nan 8.370 nan 0.000 0.444 34 W N 2.214 123.444 121.300 -0.116 0.000 2.315 34 W HA -0.162 4.498 4.660 0.000 0.000 0.323 34 W C 2.181 178.624 176.519 -0.126 0.000 1.233 34 W CA 2.193 59.457 57.345 -0.135 0.000 1.267 34 W CB -0.677 28.729 29.460 -0.089 0.000 1.160 34 W HN 0.578 nan 8.180 nan 0.000 0.474 35 G N 0.220 109.252 108.800 0.387 0.000 2.476 35 G HA2 -0.392 3.569 3.960 0.000 0.000 0.218 35 G HA3 -0.392 3.569 3.960 0.000 0.000 0.218 35 G C 1.476 176.376 174.900 0.001 0.000 1.164 35 G CA 1.325 46.580 45.100 0.258 0.000 0.768 35 G HN 0.396 nan 8.290 nan 0.000 0.560 36 M N -0.030 119.548 119.600 -0.037 0.000 2.117 36 M HA -0.090 4.391 4.480 0.000 0.000 0.262 36 M C 2.784 178.983 176.300 -0.168 0.000 1.065 36 M CA 1.587 56.841 55.300 -0.076 0.000 1.114 36 M CB -0.110 32.459 32.600 -0.053 0.000 1.361 36 M HN 0.297 nan 8.290 nan 0.000 0.408 37 Q N -1.173 118.417 119.800 -0.349 0.000 2.167 37 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 37 Q C 2.154 177.858 176.000 -0.494 0.000 0.970 37 Q CA 1.760 57.197 55.803 -0.610 0.000 0.855 37 Q CB -0.234 27.770 28.738 -1.223 0.000 0.911 37 Q HN 0.573 nan 8.270 nan 0.000 0.438 38 S N 0.628 115.978 115.700 -0.584 0.000 2.368 38 S HA -0.130 4.340 4.470 0.000 0.000 0.224 38 S C 1.881 176.369 174.600 -0.185 0.000 1.029 38 S CA 0.848 58.729 58.200 -0.531 0.000 0.988 38 S CB 0.045 62.798 63.200 -0.745 0.000 0.838 38 S HN 0.266 nan 8.310 nan 0.000 0.462 39 R N 0.239 120.673 120.500 -0.109 0.000 2.081 39 R HA 0.036 4.377 4.340 0.000 0.000 0.235 39 R C 2.382 178.691 176.300 0.015 0.000 1.131 39 R CA 1.603 57.685 56.100 -0.029 0.000 0.960 39 R CB -0.586 29.707 30.300 -0.013 0.000 0.856 39 R HN 0.421 nan 8.270 nan 0.000 0.436 40 L N 0.206 121.461 121.223 0.053 0.000 2.131 40 L HA -0.156 4.185 4.340 0.000 0.000 0.210 40 L C 2.170 179.196 176.870 0.260 0.000 1.092 40 L CA 1.097 56.059 54.840 0.204 0.000 0.759 40 L CB -0.223 41.986 42.059 0.251 0.000 0.903 40 L HN 0.124 nan 8.230 nan 0.000 0.435 41 S N -0.788 115.019 115.700 0.177 0.000 2.481 41 S HA -0.036 4.435 4.470 0.000 0.000 0.231 41 S C 1.935 176.579 174.600 0.073 0.000 0.996 41 S CA 0.592 58.887 58.200 0.159 0.000 0.942 41 S CB -0.112 63.161 63.200 0.121 0.000 0.768 41 S HN 0.371 nan 8.310 nan 0.000 0.520 42 R N 0.451 120.969 120.500 0.031 0.000 2.119 42 R HA 0.164 4.504 4.340 0.000 0.000 0.222 42 R C 1.801 178.077 176.300 -0.039 0.000 1.088 42 R CA 0.855 56.954 56.100 -0.003 0.000 0.984 42 R CB -0.244 30.049 30.300 -0.013 0.000 0.884 42 R HN 0.417 nan 8.270 nan 0.000 0.447 43 I N -0.445 120.083 120.570 -0.070 0.000 2.385 43 I HA -0.076 4.094 4.170 0.000 0.000 0.244 43 I C 0.156 176.030 176.117 -0.404 0.000 1.089 43 I CA 0.672 61.807 61.300 -0.274 0.000 1.410 43 I CB 0.140 37.898 38.000 -0.404 0.000 1.117 43 I HN -0.106 nan 8.210 nan 0.000 0.429 44 F N 2.178 122.142 119.950 0.022 0.000 2.361 44 F HA 0.243 4.770 4.527 0.001 0.000 0.364 44 F C 0.668 176.479 175.800 0.018 0.000 1.120 44 F CA -0.886 57.127 58.000 0.020 0.000 1.102 44 F CB -0.045 38.948 39.000 -0.012 0.000 1.183 44 F HN -0.003 nan 8.300 nan 0.000 0.476 45 N N 5.627 124.428 118.700 0.169 0.000 2.365 45 N HA -0.042 4.699 4.740 0.000 0.000 0.265 45 N C -1.806 173.751 175.510 0.078 0.000 1.288 45 N CA -0.782 52.323 53.050 0.092 0.000 0.869 45 N CB 1.231 39.743 38.487 0.041 0.000 1.071 45 N HN 0.226 nan 8.380 nan 0.000 0.480 46 P HA -0.105 nan 4.420 nan 0.000 0.218 46 P C 1.053 178.340 177.300 -0.022 0.000 1.149 46 P CA 1.215 64.308 63.100 -0.011 0.000 0.817 46 P CB 0.315 32.020 31.700 0.007 0.000 0.785 47 K N -0.358 120.045 120.400 0.005 0.000 2.009 47 K HA -0.095 4.225 4.320 0.000 0.000 0.210 47 K C 2.043 178.655 176.600 0.020 0.000 1.049 47 K CA 2.332 58.625 56.287 0.010 0.000 0.929 47 K CB -1.821 30.692 32.500 0.021 0.000 0.714 47 K HN 0.329 nan 8.250 nan 0.000 0.440 48 T N -3.187 111.400 114.554 0.055 0.000 3.037 48 T HA 0.201 4.551 4.350 0.000 0.000 0.251 48 T C 1.401 176.130 174.700 0.047 0.000 1.079 48 T CA 0.781 62.928 62.100 0.080 0.000 1.067 48 T CB 0.166 69.153 68.868 0.198 0.000 0.948 48 T HN 0.368 nan 8.240 nan 0.000 0.496 49 G N 1.409 110.235 108.800 0.043 0.000 2.168 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 49 G C -0.103 174.862 174.900 0.107 0.000 0.997 49 G CA 0.662 45.769 45.100 0.011 0.000 0.708 49 G HN 0.733 nan 8.290 nan 0.000 0.520 50 K N -1.159 119.358 120.400 0.195 0.000 2.395 50 K HA 0.798 5.119 4.320 0.000 0.000 0.245 50 K C -0.604 176.119 176.600 0.206 0.000 1.017 50 K CA -0.541 55.853 56.287 0.177 0.000 0.852 50 K CB 2.201 34.653 32.500 -0.080 0.000 1.311 50 K HN 0.083 nan 8.250 nan 0.000 0.452 51 T N 0.284 114.862 114.554 0.040 0.000 2.933 51 T HA 0.399 4.749 4.350 0.000 0.000 0.305 51 T C -1.625 173.018 174.700 -0.095 0.000 1.092 51 T CA -0.617 61.446 62.100 -0.063 0.000 1.008 51 T CB 1.198 69.840 68.868 -0.376 0.000 1.102 51 T HN 0.191 nan 8.240 nan 0.000 0.469 52 V N 6.067 125.979 119.914 -0.002 0.000 2.328 52 V HA 0.514 4.634 4.120 0.000 0.000 0.278 52 V C 0.127 176.235 176.094 0.024 0.000 1.021 52 V CA -0.632 61.673 62.300 0.008 0.000 0.838 52 V CB 1.080 32.942 31.823 0.065 0.000 0.999 52 V HN 0.888 nan 8.190 nan 0.000 0.447 53 M N 5.857 125.463 119.600 0.012 0.000 2.227 53 M HA 0.577 5.058 4.480 0.000 0.000 0.335 53 M C -1.347 175.018 176.300 0.108 0.000 1.053 53 M CA -0.941 54.377 55.300 0.030 0.000 0.973 53 M CB 1.587 34.172 32.600 -0.025 0.000 1.623 53 M HN 0.575 nan 8.290 nan 0.000 0.434 54 L N 5.511 126.844 121.223 0.184 0.000 2.259 54 L HA 0.654 4.994 4.340 0.000 0.000 0.288 54 L C -0.762 176.354 176.870 0.409 0.000 1.051 54 L CA 0.110 55.140 54.840 0.316 0.000 0.824 54 L CB 0.748 43.038 42.059 0.385 0.000 1.206 54 L HN 0.759 nan 8.230 nan 0.000 0.429 55 A N 5.473 128.532 122.820 0.398 0.000 2.274 55 A HA 0.643 4.964 4.320 0.000 0.000 0.309 55 A C -0.502 177.476 177.584 0.656 0.000 1.226 55 A CA -0.445 51.794 52.037 0.338 0.000 0.853 55 A CB -0.072 19.055 19.000 0.212 0.000 1.146 55 A HN 0.795 nan 8.150 nan 0.000 0.518 56 F N 1.008 121.160 119.950 0.338 0.000 2.605 56 F HA 0.285 4.812 4.527 0.000 0.000 0.391 56 F C 0.208 176.194 175.800 0.310 0.000 1.429 56 F CA -0.853 57.361 58.000 0.356 0.000 1.138 56 F CB 0.437 39.500 39.000 0.104 0.000 1.198 56 F HN 0.411 nan 8.300 nan 0.000 0.516 57 D N -0.968 119.525 120.400 0.156 0.000 2.349 57 D HA -0.072 4.568 4.640 0.000 0.000 0.214 57 D C 1.244 177.737 176.300 0.322 0.000 1.063 57 D CA 0.150 54.223 54.000 0.123 0.000 0.847 57 D CB -0.774 40.039 40.800 0.022 0.000 0.933 57 D HN 0.553 nan 8.370 nan 0.000 0.513 58 H N 0.973 120.164 119.070 0.203 0.000 2.460 58 H HA -0.072 4.484 4.556 0.000 0.000 0.297 58 H C 2.123 177.380 175.328 -0.119 0.000 1.103 58 H CA 1.277 57.381 56.048 0.093 0.000 1.292 58 H CB -0.142 29.672 29.762 0.086 0.000 1.376 58 H HN 0.354 nan 8.280 nan 0.000 0.531 59 G N 1.212 110.084 108.800 0.120 0.000 2.498 59 G HA2 -0.284 3.677 3.960 0.000 0.000 0.219 59 G HA3 -0.284 3.677 3.960 0.000 0.000 0.219 59 G C 1.518 176.434 174.900 0.026 0.000 1.119 59 G CA 0.695 45.805 45.100 0.017 0.000 0.766 59 G HN 0.647 nan 8.290 nan 0.000 0.552 60 Y N 0.773 121.126 120.300 0.087 0.000 2.333 60 Y HA 0.026 4.577 4.550 0.000 0.000 0.290 60 Y C 1.795 177.832 175.900 0.229 0.000 1.144 60 Y CA 1.157 59.346 58.100 0.148 0.000 1.228 60 Y CB -0.514 38.046 38.460 0.168 0.000 0.985 60 Y HN 0.292 nan 8.280 nan 0.000 0.542 61 F N -1.556 118.119 119.950 -0.457 0.000 2.798 61 F HA 0.446 4.973 4.527 0.000 0.000 0.328 61 F C 1.155 176.860 175.800 -0.157 0.000 1.098 61 F CA -0.466 57.357 58.000 -0.294 0.000 1.172 61 F CB -0.076 38.670 39.000 -0.423 0.000 1.072 61 F HN -0.035 nan 8.300 nan 0.000 0.555 62 Q N 1.381 120.758 119.800 -0.704 0.000 2.246 62 Q HA 0.405 4.745 4.340 0.000 0.000 0.222 62 Q C 1.195 177.060 176.000 -0.226 0.000 0.851 62 Q CA 0.191 55.682 55.803 -0.519 0.000 0.945 62 Q CB 1.340 29.690 28.738 -0.647 0.000 1.122 62 Q HN 0.575 nan 8.270 nan 0.000 0.508 63 G N 2.423 111.136 108.800 -0.147 0.000 2.601 63 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 63 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 63 G C -2.564 172.298 174.900 -0.064 0.000 1.294 63 G CA -0.769 44.291 45.100 -0.068 0.000 0.912 63 G HN 0.121 nan 8.290 nan 0.000 0.574 64 P HA 0.374 nan 4.420 nan 0.000 0.268 64 P C 0.139 177.409 177.300 -0.050 0.000 1.485 64 P CA 0.394 63.469 63.100 -0.041 0.000 1.102 64 P CB 0.772 32.455 31.700 -0.028 0.000 1.501 65 T N 2.310 116.827 114.554 -0.062 0.000 2.899 65 T HA 0.207 4.557 4.350 0.000 0.000 0.284 65 T C 0.149 174.826 174.700 -0.038 0.000 1.004 65 T CA -0.191 61.877 62.100 -0.052 0.000 1.043 65 T CB 0.104 68.938 68.868 -0.056 0.000 1.013 65 T HN 0.154 nan 8.240 nan 0.000 0.518 66 T N 3.229 117.785 114.554 0.004 0.000 2.831 66 T HA 0.393 4.743 4.350 0.000 0.000 0.291 66 T C 1.436 176.185 174.700 0.082 0.000 0.981 66 T CA 0.900 63.018 62.100 0.030 0.000 1.174 66 T CB -0.028 68.867 68.868 0.045 0.000 0.929 66 T HN 1.072 nan 8.240 nan 0.000 0.532 67 G N 2.778 111.598 108.800 0.034 0.000 2.258 67 G HA2 -0.220 3.740 3.960 0.000 0.000 0.233 67 G HA3 -0.220 3.740 3.960 0.000 0.000 0.233 67 G C 0.569 175.338 174.900 -0.219 0.000 1.006 67 G CA -0.024 45.100 45.100 0.040 0.000 0.620 67 G HN 0.658 nan 8.290 nan 0.000 0.511 68 L N 0.621 121.681 121.223 -0.271 0.000 2.910 68 L HA 0.364 4.704 4.340 0.000 0.000 0.252 68 L C 1.864 178.648 176.870 -0.143 0.000 1.195 68 L CA 0.098 54.756 54.840 -0.303 0.000 1.003 68 L CB 0.488 42.338 42.059 -0.348 0.000 1.328 68 L HN 0.138 nan 8.230 nan 0.000 0.540 69 E N 0.620 120.759 120.200 -0.102 0.000 2.110 69 E HA -0.048 4.303 4.350 0.000 0.000 0.193 69 E C 0.475 177.042 176.600 -0.055 0.000 0.988 69 E CA 0.965 57.328 56.400 -0.061 0.000 0.804 69 E CB 0.170 29.843 29.700 -0.045 0.000 0.745 69 E HN 0.108 nan 8.360 nan 0.000 0.458 70 R N 0.782 121.239 120.500 -0.073 0.000 2.513 70 R HA 0.214 4.555 4.340 0.000 0.000 0.283 70 R C 0.366 176.609 176.300 -0.095 0.000 1.535 70 R CA -0.182 55.879 56.100 -0.064 0.000 1.315 70 R CB 0.481 30.747 30.300 -0.056 0.000 1.163 70 R HN 0.101 nan 8.270 nan 0.000 0.573 71 I N 1.303 121.824 120.570 -0.082 0.000 2.264 71 I HA -0.286 3.884 4.170 0.000 0.000 0.248 71 I C 1.857 177.898 176.117 -0.126 0.000 1.111 71 I CA 1.575 62.803 61.300 -0.121 0.000 1.382 71 I CB -0.484 37.516 38.000 -0.001 0.000 1.060 71 I HN 0.451 nan 8.210 nan 0.000 0.418 72 D N 0.840 121.207 120.400 -0.056 0.000 2.263 72 D HA -0.185 4.456 4.640 0.000 0.000 0.208 72 D C 1.960 178.205 176.300 -0.092 0.000 0.971 72 D CA 1.303 55.276 54.000 -0.045 0.000 0.867 72 D CB -0.220 40.577 40.800 -0.006 0.000 0.929 72 D HN 0.410 nan 8.370 nan 0.000 0.492 73 I N -0.663 119.844 120.570 -0.106 0.000 3.194 73 I HA 0.012 4.182 4.170 0.000 0.000 0.271 73 I C 1.971 178.006 176.117 -0.137 0.000 1.150 73 I CA 0.056 61.295 61.300 -0.102 0.000 1.440 73 I CB 0.030 37.988 38.000 -0.071 0.000 1.276 73 I HN -0.135 nan 8.210 nan 0.000 0.457 74 N N 0.741 119.350 118.700 -0.152 0.000 2.251 74 N HA 0.019 4.760 4.740 0.000 0.000 0.181 74 N C 1.622 177.001 175.510 -0.219 0.000 1.019 74 N CA 1.209 54.168 53.050 -0.152 0.000 0.862 74 N CB 0.334 38.742 38.487 -0.131 0.000 0.992 74 N HN 0.073 nan 8.380 nan 0.000 0.429 75 I N 0.051 120.421 120.570 -0.334 0.000 3.081 75 I HA 0.203 4.373 4.170 0.000 0.000 0.274 75 I C 2.075 177.660 176.117 -0.887 0.000 1.178 75 I CA 0.387 61.385 61.300 -0.504 0.000 1.460 75 I CB -1.497 36.141 38.000 -0.603 0.000 1.137 75 I HN 0.031 nan 8.210 nan 0.000 0.443 76 A N 2.380 124.674 122.820 -0.878 0.000 1.917 76 A HA -0.141 4.180 4.320 0.000 0.000 0.219 76 A C -0.064 177.044 177.584 -0.792 0.000 1.182 76 A CA 1.918 53.261 52.037 -1.156 0.000 0.633 76 A CB -2.048 16.692 19.000 -0.434 0.000 0.819 76 A HN 0.295 nan 8.150 nan 0.000 0.448 77 P HA -0.030 nan 4.420 nan 0.000 0.230 77 P C 0.994 178.227 177.300 -0.112 0.000 1.158 77 P CA 0.629 63.612 63.100 -0.194 0.000 0.769 77 P CB -0.062 31.574 31.700 -0.106 0.000 0.807 78 L N -3.369 117.722 121.223 -0.219 0.000 2.375 78 L HA 0.029 4.369 4.340 0.000 0.000 0.215 78 L C 1.862 178.796 176.870 0.106 0.000 1.108 78 L CA 0.382 55.230 54.840 0.013 0.000 0.830 78 L CB -0.807 41.242 42.059 -0.016 0.000 0.959 78 L HN -0.105 nan 8.230 nan 0.000 0.457 79 F N 1.742 121.698 119.950 0.010 0.000 2.091 79 F HA -0.278 4.249 4.527 0.000 0.000 0.299 79 F C 2.649 178.440 175.800 -0.015 0.000 1.103 79 F CA 1.599 59.604 58.000 0.008 0.000 1.228 79 F CB -1.044 37.953 39.000 -0.006 0.000 0.984 79 F HN 0.323 nan 8.300 nan 0.000 0.477 80 E N -0.688 119.558 120.200 0.078 0.000 2.265 80 E HA -0.220 4.130 4.350 0.000 0.000 0.196 80 E C 1.334 177.818 176.600 -0.192 0.000 0.996 80 E CA 1.624 57.959 56.400 -0.107 0.000 0.832 80 E CB -0.701 28.852 29.700 -0.245 0.000 0.756 80 E HN 0.513 nan 8.360 nan 0.000 0.491 81 H N 0.440 119.571 119.070 0.102 0.000 2.539 81 H HA 0.392 4.948 4.556 0.000 0.000 0.269 81 H C 0.480 175.869 175.328 0.102 0.000 0.980 81 H CA 0.529 56.630 56.048 0.089 0.000 1.152 81 H CB 0.364 30.172 29.762 0.077 0.000 1.407 81 H HN 0.233 nan 8.280 nan 0.000 0.564 82 A N 0.604 123.541 122.820 0.194 0.000 2.306 82 A HA 0.238 4.558 4.320 0.000 0.000 0.330 82 A C 0.541 178.191 177.584 0.111 0.000 1.146 82 A CA -0.608 51.530 52.037 0.168 0.000 0.827 82 A CB 1.173 20.295 19.000 0.204 0.000 1.178 82 A HN -0.006 nan 8.150 nan 0.000 0.490 83 D N -0.498 119.957 120.400 0.091 0.000 2.120 83 D HA 0.069 4.709 4.640 0.000 0.000 0.202 83 D C 0.522 176.830 176.300 0.013 0.000 0.972 83 D CA 1.993 56.020 54.000 0.046 0.000 0.837 83 D CB 0.293 41.125 40.800 0.053 0.000 0.989 83 D HN 0.414 nan 8.370 nan 0.000 0.469 84 V N 0.353 120.276 119.914 0.014 0.000 2.888 84 V HA 0.388 4.508 4.120 0.000 0.000 0.309 84 V C -1.602 174.514 176.094 0.037 0.000 1.114 84 V CA -0.894 61.398 62.300 -0.013 0.000 0.940 84 V CB 2.005 33.776 31.823 -0.087 0.000 1.021 84 V HN -0.090 nan 8.190 nan 0.000 0.426 85 L N 6.125 127.361 121.223 0.023 0.000 2.325 85 L HA 0.643 4.983 4.340 0.000 0.000 0.279 85 L C -0.153 176.682 176.870 -0.059 0.000 1.054 85 L CA -0.439 54.447 54.840 0.077 0.000 0.804 85 L CB 1.645 43.731 42.059 0.045 0.000 1.200 85 L HN 0.801 nan 8.230 nan 0.000 0.436 86 M N 4.992 124.515 119.600 -0.128 0.000 2.190 86 M HA 0.629 5.109 4.480 0.000 0.000 0.312 86 M C -0.799 175.163 176.300 -0.564 0.000 0.990 86 M CA -0.140 55.008 55.300 -0.253 0.000 0.927 86 M CB 1.312 33.831 32.600 -0.135 0.000 1.571 86 M HN 0.930 nan 8.290 nan 0.000 0.427 87 C N 0.237 119.251 119.300 -0.478 0.000 3.253 87 C HA 0.825 5.286 4.460 0.000 0.000 0.362 87 C C 0.023 174.865 174.990 -0.248 0.000 1.487 87 C CA -0.210 58.499 59.018 -0.515 0.000 1.179 87 C CB 1.137 28.348 27.740 -0.881 0.000 1.660 87 C HN 0.989 nan 8.230 nan 0.000 0.438 88 T N -1.245 113.220 114.554 -0.147 0.000 2.918 88 T HA 0.462 4.812 4.350 0.000 0.000 0.283 88 T C 1.153 175.819 174.700 -0.056 0.000 1.001 88 T CA 0.076 62.129 62.100 -0.079 0.000 1.041 88 T CB 1.011 69.876 68.868 -0.005 0.000 1.028 88 T HN 1.199 nan 8.240 nan 0.000 0.511 89 R N 0.808 121.281 120.500 -0.045 0.000 2.159 89 R HA -0.004 4.336 4.340 0.000 0.000 0.237 89 R C 2.118 178.417 176.300 -0.001 0.000 1.131 89 R CA 1.557 57.640 56.100 -0.027 0.000 0.982 89 R CB -1.192 29.092 30.300 -0.026 0.000 0.868 89 R HN 0.717 nan 8.270 nan 0.000 0.453 90 G N 1.755 110.564 108.800 0.013 0.000 2.404 90 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 90 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 90 G C 1.449 176.377 174.900 0.047 0.000 1.189 90 G CA 0.485 45.604 45.100 0.031 0.000 0.789 90 G HN 0.144 nan 8.290 nan 0.000 0.533 91 I N 0.536 121.143 120.570 0.063 0.000 2.315 91 I HA -0.047 4.123 4.170 0.000 0.000 0.248 91 I C 2.631 178.810 176.117 0.104 0.000 1.117 91 I CA 0.618 61.983 61.300 0.109 0.000 1.404 91 I CB -0.922 37.176 38.000 0.164 0.000 1.071 91 I HN 0.114 nan 8.210 nan 0.000 0.419 92 L N 1.014 122.267 121.223 0.050 0.000 1.994 92 L HA -0.163 4.178 4.340 0.000 0.000 0.208 92 L C 2.724 179.610 176.870 0.026 0.000 1.071 92 L CA 1.857 56.712 54.840 0.025 0.000 0.745 92 L CB -0.555 41.490 42.059 -0.024 0.000 0.892 92 L HN 0.089 nan 8.230 nan 0.000 0.431 93 R N -1.007 119.506 120.500 0.021 0.000 2.115 93 R HA -0.083 4.257 4.340 0.000 0.000 0.230 93 R C 2.327 178.646 176.300 0.032 0.000 1.111 93 R CA 1.354 57.466 56.100 0.020 0.000 0.976 93 R CB -0.272 30.037 30.300 0.014 0.000 0.870 93 R HN 0.645 nan 8.270 nan 0.000 0.445 94 S N -0.284 115.443 115.700 0.045 0.000 2.387 94 S HA -0.043 4.428 4.470 0.000 0.000 0.221 94 S C 1.802 176.438 174.600 0.060 0.000 1.041 94 S CA 0.755 58.983 58.200 0.048 0.000 0.959 94 S CB 0.154 63.383 63.200 0.047 0.000 0.843 94 S HN 0.204 nan 8.310 nan 0.000 0.488 95 V N -1.550 118.416 119.914 0.088 0.000 3.398 95 V HA 0.549 4.669 4.120 0.000 0.000 0.298 95 V C -0.075 176.121 176.094 0.169 0.000 1.496 95 V CA -0.522 61.845 62.300 0.112 0.000 1.044 95 V CB 0.317 32.207 31.823 0.111 0.000 0.880 95 V HN 0.234 nan 8.190 nan 0.000 0.443 96 V N 3.861 123.860 119.914 0.141 0.000 2.334 96 V HA 0.425 4.545 4.120 0.000 0.000 0.267 96 V C -2.258 173.867 176.094 0.052 0.000 1.040 96 V CA -1.521 60.837 62.300 0.097 0.000 0.866 96 V CB 0.786 32.576 31.823 -0.056 0.000 1.019 96 V HN 0.354 nan 8.190 nan 0.000 0.468 97 P HA 0.121 nan 4.420 nan 0.000 0.263 97 P C -1.809 175.502 177.300 0.019 0.000 1.195 97 P CA -1.138 62.000 63.100 0.063 0.000 0.762 97 P CB 0.256 32.011 31.700 0.093 0.000 0.799 98 P HA -0.182 nan 4.420 nan 0.000 0.221 98 P C 0.962 178.261 177.300 -0.003 0.000 1.145 98 P CA 1.236 64.331 63.100 -0.007 0.000 0.795 98 P CB -0.198 31.501 31.700 -0.002 0.000 0.775 99 A N -0.383 122.444 122.820 0.012 0.000 2.216 99 A HA -0.074 4.247 4.320 0.000 0.000 0.214 99 A C 2.099 179.694 177.584 0.019 0.000 1.160 99 A CA 1.461 53.507 52.037 0.015 0.000 0.725 99 A CB -1.635 17.378 19.000 0.021 0.000 0.784 99 A HN 0.167 nan 8.150 nan 0.000 0.472 100 T N 0.496 115.062 114.554 0.020 0.000 2.778 100 T HA -0.194 4.157 4.350 0.000 0.000 0.269 100 T C 1.087 175.787 174.700 0.001 0.000 1.050 100 T CA 1.395 63.510 62.100 0.024 0.000 1.137 100 T CB -0.447 68.400 68.868 -0.035 0.000 0.860 100 T HN 0.714 nan 8.240 nan 0.000 0.468 101 N N 0.959 119.650 118.700 -0.014 0.000 2.714 101 N HA -0.165 4.575 4.740 0.000 0.000 0.253 101 N C -0.759 174.741 175.510 -0.016 0.000 1.024 101 N CA 0.413 53.455 53.050 -0.012 0.000 0.726 101 N CB -0.683 37.803 38.487 -0.001 0.000 0.908 101 N HN 0.214 nan 8.380 nan 0.000 0.542 102 R N 0.457 120.936 120.500 -0.035 0.000 2.575 102 R HA 0.598 4.938 4.340 0.000 0.000 0.293 102 R C -2.404 173.868 176.300 -0.046 0.000 0.983 102 R CA -1.945 54.135 56.100 -0.033 0.000 0.887 102 R CB 1.017 31.296 30.300 -0.035 0.000 1.184 102 R HN 0.037 nan 8.270 nan 0.000 0.445 103 P HA -0.004 nan 4.420 nan 0.000 0.264 103 P C -0.812 176.451 177.300 -0.061 0.000 1.183 103 P CA -0.186 62.886 63.100 -0.047 0.000 0.763 103 P CB 0.485 32.155 31.700 -0.050 0.000 0.807 104 V N 1.460 121.333 119.914 -0.067 0.000 2.604 104 V HA 0.538 4.658 4.120 0.000 0.000 0.305 104 V C -0.518 175.525 176.094 -0.086 0.000 1.043 104 V CA -0.893 61.356 62.300 -0.085 0.000 0.888 104 V CB 2.167 33.931 31.823 -0.098 0.000 0.995 104 V HN 0.167 nan 8.190 nan 0.000 0.429 105 V N 6.376 126.230 119.914 -0.101 0.000 2.350 105 V HA 0.409 4.530 4.120 0.000 0.000 0.276 105 V C 0.202 176.223 176.094 -0.122 0.000 1.028 105 V CA -0.383 61.857 62.300 -0.100 0.000 0.860 105 V CB 1.162 32.926 31.823 -0.099 0.000 0.990 105 V HN 0.819 nan 8.190 nan 0.000 0.453 106 L N 4.976 126.134 121.223 -0.109 0.000 2.305 106 L HA 0.498 4.838 4.340 0.000 0.000 0.281 106 L C 0.604 177.390 176.870 -0.139 0.000 1.085 106 L CA -0.626 54.141 54.840 -0.122 0.000 0.813 106 L CB 1.090 43.091 42.059 -0.096 0.000 1.157 106 L HN 0.617 nan 8.230 nan 0.000 0.436 107 R N 3.596 123.992 120.500 -0.174 0.000 2.421 107 R HA 0.234 4.574 4.340 0.000 0.000 0.305 107 R C 0.027 176.196 176.300 -0.218 0.000 1.039 107 R CA 0.480 56.440 56.100 -0.233 0.000 1.003 107 R CB 0.738 30.854 30.300 -0.308 0.000 0.959 107 R HN 0.676 nan 8.270 nan 0.000 0.427 108 A N 3.331 126.028 122.820 -0.205 0.000 2.610 108 A HA 0.284 4.604 4.320 0.000 0.000 0.291 108 A C -0.499 176.997 177.584 -0.148 0.000 1.116 108 A CA 0.091 52.039 52.037 -0.147 0.000 0.963 108 A CB -0.111 18.827 19.000 -0.102 0.000 1.220 108 A HN 0.791 nan 8.150 nan 0.000 0.530 109 S N -1.787 113.777 115.700 -0.228 0.000 2.671 109 S HA 0.959 5.430 4.470 0.000 0.000 0.299 109 S C 0.064 174.545 174.600 -0.198 0.000 1.116 109 S CA -0.180 57.924 58.200 -0.161 0.000 0.912 109 S CB 1.944 65.076 63.200 -0.114 0.000 1.130 109 S HN 1.600 nan 8.310 nan 0.000 0.501 110 G N -0.618 108.186 108.800 0.007 0.000 2.399 110 G HA2 0.607 4.568 3.960 0.000 0.000 0.256 110 G HA3 0.607 4.568 3.960 0.000 0.000 0.256 110 G C 0.056 175.043 174.900 0.145 0.000 1.236 110 G CA 0.331 45.549 45.100 0.195 0.000 0.914 110 G HN 2.134 nan 8.290 nan 0.000 0.482 111 A N -1.055 121.855 122.820 0.150 0.000 3.021 111 A HA -0.110 4.210 4.320 0.000 0.000 0.257 111 A C 0.546 178.161 177.584 0.053 0.000 1.277 111 A CA 2.071 54.154 52.037 0.077 0.000 1.012 111 A CB -2.527 16.489 19.000 0.027 0.000 1.147 111 A HN 2.451 nan 8.150 nan 0.000 0.861 112 N N 0.037 118.796 118.700 0.098 0.000 2.518 112 N HA 0.826 5.566 4.740 0.000 0.000 0.284 112 N C -0.278 175.311 175.510 0.131 0.000 1.230 112 N CA 0.131 53.213 53.050 0.054 0.000 0.941 112 N CB 1.499 39.976 38.487 -0.016 0.000 1.219 112 N HN 1.348 nan 8.380 nan 0.000 0.560 113 S N -2.156 113.622 115.700 0.130 0.000 2.615 113 S HA 0.312 4.782 4.470 0.000 0.000 0.269 113 S C 0.836 175.556 174.600 0.201 0.000 1.161 113 S CA -0.721 57.595 58.200 0.193 0.000 0.817 113 S CB -0.063 63.199 63.200 0.102 0.000 1.131 113 S HN 0.643 nan 8.310 nan 0.000 0.467 114 I N -0.650 120.032 120.570 0.186 0.000 2.756 114 I HA 0.097 4.267 4.170 0.000 0.000 0.262 114 I C 1.353 177.519 176.117 0.082 0.000 1.225 114 I CA 0.949 62.336 61.300 0.145 0.000 1.472 114 I CB -0.602 37.437 38.000 0.065 0.000 1.094 114 I HN 0.543 nan 8.210 nan 0.000 0.454 115 L N 1.020 122.280 121.223 0.062 0.000 2.599 115 L HA 0.351 4.691 4.340 0.000 0.000 0.230 115 L C 1.158 178.052 176.870 0.039 0.000 1.141 115 L CA 0.119 54.984 54.840 0.042 0.000 0.877 115 L CB -0.480 41.597 42.059 0.031 0.000 1.009 115 L HN 0.458 nan 8.230 nan 0.000 0.447 116 A N -0.452 122.394 122.820 0.044 0.000 2.566 116 A HA 0.481 4.802 4.320 0.000 0.000 0.291 116 A C -0.918 176.683 177.584 0.027 0.000 1.278 116 A CA -0.484 51.572 52.037 0.033 0.000 0.711 116 A CB 0.671 19.685 19.000 0.023 0.000 1.332 116 A HN 0.010 nan 8.150 nan 0.000 0.478 117 E N -0.139 120.078 120.200 0.028 0.000 2.415 117 E HA 0.172 4.523 4.350 0.000 0.000 0.260 117 E C 0.513 177.084 176.600 -0.048 0.000 1.016 117 E CA -0.075 56.341 56.400 0.026 0.000 0.924 117 E CB 0.481 30.261 29.700 0.133 0.000 0.961 117 E HN 0.545 nan 8.360 nan 0.000 0.459 118 L N 4.043 125.209 121.223 -0.096 0.000 2.046 118 L HA -0.161 4.180 4.340 0.000 0.000 0.208 118 L C 1.950 178.529 176.870 -0.484 0.000 1.077 118 L CA 2.342 57.054 54.840 -0.214 0.000 0.747 118 L CB -0.509 41.447 42.059 -0.171 0.000 0.896 118 L HN 0.736 nan 8.230 nan 0.000 0.432 119 S N -1.534 113.804 115.700 -0.604 0.000 2.607 119 S HA -0.040 4.431 4.470 0.000 0.000 0.224 119 S C 1.188 175.583 174.600 -0.341 0.000 0.969 119 S CA 0.162 57.756 58.200 -1.010 0.000 0.927 119 S CB -0.867 61.944 63.200 -0.650 0.000 0.772 119 S HN 0.463 nan 8.310 nan 0.000 0.533 120 N N 3.002 121.529 118.700 -0.288 0.000 3.103 120 N HA 0.149 4.889 4.740 0.000 0.000 0.305 120 N C -0.722 174.634 175.510 -0.257 0.000 1.232 120 N CA 0.093 52.832 53.050 -0.517 0.000 1.190 120 N CB -0.328 37.783 38.487 -0.627 0.000 1.461 120 N HN 0.568 nan 8.380 nan 0.000 0.538 121 E N 0.007 120.144 120.200 -0.105 0.000 2.222 121 E HA 0.684 5.034 4.350 0.000 0.000 0.272 121 E C -0.822 175.774 176.600 -0.007 0.000 0.982 121 E CA -0.937 55.470 56.400 0.012 0.000 0.842 121 E CB 1.615 31.409 29.700 0.156 0.000 1.144 121 E HN 0.419 nan 8.360 nan 0.000 0.397 122 A N 1.584 124.404 122.820 -0.001 0.000 2.435 122 A HA 0.518 4.839 4.320 0.000 0.000 0.296 122 A C -0.691 176.888 177.584 -0.008 0.000 1.147 122 A CA -0.683 51.349 52.037 -0.007 0.000 0.775 122 A CB 1.103 20.094 19.000 -0.016 0.000 1.340 122 A HN 0.379 nan 8.150 nan 0.000 0.427 123 V N 0.907 120.811 119.914 -0.016 0.000 2.529 123 V HA 0.312 4.432 4.120 0.000 0.000 0.292 123 V C 1.227 177.305 176.094 -0.027 0.000 1.028 123 V CA 1.108 63.392 62.300 -0.028 0.000 1.074 123 V CB 0.845 32.652 31.823 -0.026 0.000 0.958 123 V HN 1.161 nan 8.190 nan 0.000 0.481 124 A N 5.769 128.564 122.820 -0.042 0.000 2.390 124 A HA 0.606 4.927 4.320 0.000 0.000 0.232 124 A C 0.056 177.620 177.584 -0.034 0.000 1.233 124 A CA 0.114 52.131 52.037 -0.033 0.000 0.907 124 A CB -0.005 18.969 19.000 -0.043 0.000 0.967 124 A HN 0.902 nan 8.150 nan 0.000 0.512 125 L N -3.022 118.177 121.223 -0.040 0.000 2.506 125 L HA 0.711 5.051 4.340 0.000 0.000 0.257 125 L C -0.344 176.508 176.870 -0.029 0.000 0.964 125 L CA -0.882 53.938 54.840 -0.033 0.000 0.836 125 L CB 0.925 42.961 42.059 -0.040 0.000 1.384 125 L HN 0.083 nan 8.230 nan 0.000 0.410 126 S N 1.418 117.105 115.700 -0.022 0.000 2.592 126 S HA 0.396 4.866 4.470 0.000 0.000 0.271 126 S C 1.062 175.650 174.600 -0.021 0.000 1.326 126 S CA -0.214 57.974 58.200 -0.019 0.000 1.024 126 S CB 0.919 64.111 63.200 -0.013 0.000 0.921 126 S HN 0.888 nan 8.310 nan 0.000 0.527 127 M N 1.444 121.032 119.600 -0.019 0.000 2.149 127 M HA -0.079 4.401 4.480 0.000 0.000 0.261 127 M C 1.516 177.807 176.300 -0.015 0.000 1.064 127 M CA 1.930 57.219 55.300 -0.018 0.000 1.102 127 M CB -1.408 31.183 32.600 -0.016 0.000 1.369 127 M HN 0.987 nan 8.290 nan 0.000 0.408 128 D N -0.344 120.048 120.400 -0.012 0.000 2.157 128 D HA -0.264 4.376 4.640 0.000 0.000 0.191 128 D C 1.605 177.899 176.300 -0.011 0.000 1.004 128 D CA 2.114 56.108 54.000 -0.010 0.000 0.854 128 D CB -0.274 40.521 40.800 -0.008 0.000 0.936 128 D HN 0.528 nan 8.370 nan 0.000 0.446 129 D N -1.354 119.038 120.400 -0.014 0.000 2.249 129 D HA 0.118 4.758 4.640 0.000 0.000 0.205 129 D C 1.909 178.198 176.300 -0.019 0.000 0.962 129 D CA 1.087 55.078 54.000 -0.015 0.000 0.860 129 D CB -0.274 40.517 40.800 -0.015 0.000 0.955 129 D HN 0.270 nan 8.370 nan 0.000 0.505 130 A N -0.008 122.799 122.820 -0.023 0.000 1.883 130 A HA -0.141 4.179 4.320 0.000 0.000 0.217 130 A C 2.460 180.032 177.584 -0.021 0.000 1.186 130 A CA 1.593 53.614 52.037 -0.027 0.000 0.624 130 A CB -0.893 18.089 19.000 -0.030 0.000 0.822 130 A HN 0.174 nan 8.150 nan 0.000 0.444 131 V N 0.039 119.944 119.914 -0.015 0.000 2.287 131 V HA -0.294 3.827 4.120 0.000 0.000 0.248 131 V C 2.651 178.740 176.094 -0.008 0.000 1.053 131 V CA 2.396 64.690 62.300 -0.009 0.000 1.027 131 V CB -0.826 30.994 31.823 -0.006 0.000 0.646 131 V HN 0.677 nan 8.190 nan 0.000 0.447 132 R N -0.258 120.237 120.500 -0.009 0.000 2.117 132 R HA -0.168 4.172 4.340 0.000 0.000 0.243 132 R C 2.027 178.321 176.300 -0.010 0.000 1.143 132 R CA 1.690 57.785 56.100 -0.008 0.000 0.968 132 R CB -0.269 30.026 30.300 -0.008 0.000 0.863 132 R HN 0.474 nan 8.270 nan 0.000 0.444 133 L N 0.649 121.863 121.223 -0.015 0.000 2.599 133 L HA 0.022 4.362 4.340 0.000 0.000 0.230 133 L C 0.374 177.232 176.870 -0.020 0.000 1.141 133 L CA 0.069 54.897 54.840 -0.019 0.000 0.877 133 L CB -0.326 41.718 42.059 -0.027 0.000 1.009 133 L HN 0.354 nan 8.230 nan 0.000 0.447 134 N N 0.385 119.076 118.700 -0.015 0.000 2.738 134 N HA -0.180 4.561 4.740 0.000 0.000 0.249 134 N C -0.206 175.292 175.510 -0.020 0.000 1.047 134 N CA 0.620 53.664 53.050 -0.012 0.000 0.707 134 N CB -1.036 37.446 38.487 -0.008 0.000 0.937 134 N HN 0.247 nan 8.380 nan 0.000 0.545 135 S N -0.563 115.122 115.700 -0.025 0.000 2.584 135 S HA 0.131 4.601 4.470 0.000 0.000 0.270 135 S C 1.504 176.088 174.600 -0.026 0.000 1.346 135 S CA -0.161 58.018 58.200 -0.034 0.000 1.018 135 S CB 1.299 64.475 63.200 -0.040 0.000 0.899 135 S HN 0.480 nan 8.310 nan 0.000 0.542 136 C N 1.064 120.344 119.300 -0.033 0.000 2.590 136 C HA 0.624 5.085 4.460 0.000 0.000 0.272 136 C C 1.197 176.174 174.990 -0.022 0.000 1.338 136 C CA 0.351 59.354 59.018 -0.026 0.000 1.746 136 C CB -1.431 26.287 27.740 -0.035 0.000 2.020 136 C HN 0.948 nan 8.230 nan 0.000 0.531 137 A N -0.283 122.517 122.820 -0.033 0.000 2.583 137 A HA 0.608 4.928 4.320 0.000 0.000 0.292 137 A C -1.199 176.356 177.584 -0.047 0.000 1.045 137 A CA -0.132 51.887 52.037 -0.030 0.000 0.672 137 A CB 0.468 19.456 19.000 -0.021 0.000 1.283 137 A HN 0.649 nan 8.150 nan 0.000 0.419 138 V N -1.839 118.047 119.914 -0.046 0.000 2.769 138 V HA 1.011 5.131 4.120 0.000 0.000 0.312 138 V C 0.041 176.093 176.094 -0.069 0.000 1.061 138 V CA -0.298 61.964 62.300 -0.063 0.000 0.931 138 V CB 1.298 33.087 31.823 -0.057 0.000 1.010 138 V HN 2.376 nan 8.190 nan 0.000 0.433 139 A N 2.449 125.212 122.820 -0.094 0.000 2.371 139 A HA 1.052 5.372 4.320 0.000 0.000 0.311 139 A C -0.174 177.337 177.584 -0.123 0.000 1.068 139 A CA -0.153 51.823 52.037 -0.101 0.000 0.744 139 A CB 1.573 20.506 19.000 -0.111 0.000 1.239 139 A HN 2.378 nan 8.150 nan 0.000 0.435 140 A N 1.605 124.360 122.820 -0.108 0.000 2.498 140 A HA 0.728 5.048 4.320 0.000 0.000 0.298 140 A C -0.995 176.516 177.584 -0.121 0.000 1.075 140 A CA -0.650 51.319 52.037 -0.115 0.000 0.714 140 A CB 1.183 20.132 19.000 -0.085 0.000 1.299 140 A HN 0.729 nan 8.150 nan 0.000 0.407 141 Q N 0.528 120.243 119.800 -0.141 0.000 2.288 141 Q HA 0.399 4.739 4.340 0.000 0.000 0.254 141 Q C -0.524 175.315 176.000 -0.267 0.000 0.932 141 Q CA -0.270 55.370 55.803 -0.271 0.000 0.902 141 Q CB 1.939 30.403 28.738 -0.457 0.000 1.203 141 Q HN 0.589 nan 8.270 nan 0.000 0.415 142 V N 3.683 123.431 119.914 -0.278 0.000 2.547 142 V HA 0.343 4.463 4.120 0.000 0.000 0.299 142 V C -1.462 174.484 176.094 -0.247 0.000 1.040 142 V CA -0.470 61.734 62.300 -0.160 0.000 0.913 142 V CB 0.891 32.675 31.823 -0.065 0.000 0.992 142 V HN 0.706 nan 8.190 nan 0.000 0.449 143 Y N 6.492 126.853 120.300 0.102 0.000 2.638 143 Y HA 0.473 5.023 4.550 0.000 0.000 0.367 143 Y C 0.355 176.343 175.900 0.147 0.000 1.001 143 Y CA -1.022 57.162 58.100 0.139 0.000 1.133 143 Y CB 0.456 38.990 38.460 0.123 0.000 1.199 143 Y HN 0.378 nan 8.280 nan 0.000 0.642 144 I N 1.222 121.943 120.570 0.252 0.000 2.710 144 I HA 0.049 4.219 4.170 0.000 0.000 0.286 144 I C 1.477 177.779 176.117 0.308 0.000 1.181 144 I CA 0.997 62.421 61.300 0.207 0.000 1.430 144 I CB 0.054 38.090 38.000 0.061 0.000 1.367 144 I HN 0.841 nan 8.210 nan 0.000 0.577 145 G N 4.494 113.420 108.800 0.211 0.000 2.205 145 G HA2 -0.250 3.710 3.960 0.000 0.000 0.261 145 G HA3 -0.250 3.710 3.960 0.000 0.000 0.261 145 G C 0.533 175.494 174.900 0.101 0.000 0.980 145 G CA 0.426 45.622 45.100 0.159 0.000 0.632 145 G HN 0.596 nan 8.290 nan 0.000 0.533 146 S N -0.734 115.045 115.700 0.132 0.000 2.707 146 S HA 0.480 4.950 4.470 0.000 0.000 0.276 146 S C 1.226 175.825 174.600 -0.002 0.000 1.179 146 S CA 0.262 58.501 58.200 0.065 0.000 0.992 146 S CB 1.768 65.014 63.200 0.077 0.000 1.030 146 S HN 0.402 nan 8.310 nan 0.000 0.554 147 E N -0.291 119.859 120.200 -0.083 0.000 2.118 147 E HA -0.184 4.166 4.350 0.000 0.000 0.195 147 E C -0.047 176.325 176.600 -0.380 0.000 0.992 147 E CA 1.483 57.728 56.400 -0.258 0.000 0.804 147 E CB -0.047 29.429 29.700 -0.374 0.000 0.741 147 E HN 0.694 nan 8.360 nan 0.000 0.458 148 Y N 0.426 120.729 120.300 0.005 0.000 2.708 148 Y HA 0.159 4.709 4.550 0.001 0.000 0.287 148 Y C 1.505 177.469 175.900 0.108 0.000 1.145 148 Y CA -0.146 57.980 58.100 0.044 0.000 1.249 148 Y CB 0.072 38.535 38.460 0.003 0.000 1.152 148 Y HN 0.126 nan 8.280 nan 0.000 0.532 149 E N 0.392 120.710 120.200 0.196 0.000 2.065 149 E HA -0.390 3.960 4.350 0.000 0.000 0.201 149 E C 1.738 178.462 176.600 0.206 0.000 1.016 149 E CA 2.198 58.723 56.400 0.209 0.000 0.818 149 E CB -0.109 29.684 29.700 0.156 0.000 0.749 149 E HN 0.688 nan 8.360 nan 0.000 0.453 150 H N -0.017 119.112 119.070 0.098 0.000 2.319 150 H HA -0.173 4.383 4.556 0.000 0.000 0.299 150 H C 2.186 177.572 175.328 0.097 0.000 1.092 150 H CA 2.458 58.553 56.048 0.080 0.000 1.302 150 H CB -0.231 29.565 29.762 0.058 0.000 1.373 150 H HN 0.140 nan 8.280 nan 0.000 0.497 151 Q N 0.374 120.274 119.800 0.166 0.000 2.124 151 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 151 Q C 2.585 178.618 176.000 0.054 0.000 0.977 151 Q CA 2.077 57.932 55.803 0.087 0.000 0.850 151 Q CB -0.560 28.281 28.738 0.171 0.000 0.901 151 Q HN 0.590 nan 8.270 nan 0.000 0.429 152 S N -0.810 114.968 115.700 0.130 0.000 2.399 152 S HA -0.122 4.348 4.470 0.000 0.000 0.231 152 S C 1.961 176.585 174.600 0.040 0.000 1.022 152 S CA 1.218 59.496 58.200 0.130 0.000 0.983 152 S CB -0.539 62.823 63.200 0.271 0.000 0.803 152 S HN 0.468 nan 8.310 nan 0.000 0.480 153 I N 1.596 122.171 120.570 0.008 0.000 2.286 153 I HA -0.109 4.061 4.170 0.000 0.000 0.245 153 I C 2.658 178.732 176.117 -0.072 0.000 1.104 153 I CA 1.141 62.420 61.300 -0.035 0.000 1.397 153 I CB -0.313 37.663 38.000 -0.039 0.000 1.072 153 I HN 0.255 nan 8.210 nan 0.000 0.417 154 K N 0.822 121.144 120.400 -0.130 0.000 2.160 154 K HA -0.201 4.120 4.320 0.000 0.000 0.206 154 K C 1.839 178.403 176.600 -0.060 0.000 1.047 154 K CA 1.476 57.691 56.287 -0.120 0.000 0.930 154 K CB -0.333 32.070 32.500 -0.161 0.000 0.720 154 K HN 0.320 nan 8.250 nan 0.000 0.450 155 N N 1.047 119.724 118.700 -0.039 0.000 2.084 155 N HA -0.137 4.603 4.740 0.000 0.000 0.190 155 N C 1.731 177.221 175.510 -0.034 0.000 1.030 155 N CA 1.043 54.077 53.050 -0.027 0.000 0.849 155 N CB -0.213 38.267 38.487 -0.011 0.000 1.012 155 N HN 0.080 nan 8.380 nan 0.000 0.423 156 I N 1.453 122.001 120.570 -0.036 0.000 2.179 156 I HA -0.177 3.993 4.170 0.000 0.000 0.242 156 I C 2.268 178.364 176.117 -0.035 0.000 1.088 156 I CA 0.709 61.987 61.300 -0.038 0.000 1.357 156 I CB -1.064 36.913 38.000 -0.038 0.000 1.051 156 I HN 0.072 nan 8.210 nan 0.000 0.409 157 I N 0.363 120.910 120.570 -0.038 0.000 2.145 157 I HA -0.395 3.775 4.170 0.000 0.000 0.244 157 I C 2.750 178.849 176.117 -0.029 0.000 1.075 157 I CA 1.695 62.975 61.300 -0.034 0.000 1.332 157 I CB -0.389 37.587 38.000 -0.041 0.000 1.033 157 I HN 0.369 nan 8.210 nan 0.000 0.410 158 Q N 0.795 120.577 119.800 -0.030 0.000 2.084 158 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 158 Q C 2.395 178.381 176.000 -0.024 0.000 0.978 158 Q CA 1.556 57.344 55.803 -0.025 0.000 0.844 158 Q CB -0.031 28.692 28.738 -0.024 0.000 0.898 158 Q HN 0.512 nan 8.270 nan 0.000 0.426 159 L N -0.271 120.935 121.223 -0.028 0.000 2.046 159 L HA -0.189 4.151 4.340 0.000 0.000 0.208 159 L C 2.421 179.277 176.870 -0.024 0.000 1.077 159 L CA 0.794 55.617 54.840 -0.028 0.000 0.747 159 L CB -0.411 41.626 42.059 -0.036 0.000 0.896 159 L HN 0.123 nan 8.230 nan 0.000 0.432 160 V N -0.385 119.515 119.914 -0.024 0.000 2.295 160 V HA -0.292 3.829 4.120 0.000 0.000 0.246 160 V C 2.155 178.240 176.094 -0.016 0.000 1.049 160 V CA 1.855 64.143 62.300 -0.020 0.000 1.024 160 V CB -0.527 31.284 31.823 -0.020 0.000 0.648 160 V HN 0.413 nan 8.190 nan 0.000 0.447 161 D N 0.553 120.943 120.400 -0.016 0.000 2.106 161 D HA -0.182 4.458 4.640 0.000 0.000 0.191 161 D C 2.179 178.472 176.300 -0.012 0.000 0.997 161 D CA 1.958 55.951 54.000 -0.013 0.000 0.834 161 D CB -0.328 40.465 40.800 -0.013 0.000 0.956 161 D HN 0.453 nan 8.370 nan 0.000 0.448 162 A N 0.226 123.038 122.820 -0.013 0.000 1.968 162 A HA 0.097 4.417 4.320 0.000 0.000 0.217 162 A C 2.328 179.905 177.584 -0.011 0.000 1.169 162 A CA 1.766 53.796 52.037 -0.012 0.000 0.638 162 A CB -0.787 18.205 19.000 -0.014 0.000 0.812 162 A HN 0.299 nan 8.150 nan 0.000 0.446 163 G N -0.900 107.892 108.800 -0.013 0.000 2.408 163 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 163 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 163 G C 1.446 176.341 174.900 -0.008 0.000 1.150 163 G CA 1.098 46.191 45.100 -0.012 0.000 0.776 163 G HN 0.324 nan 8.290 nan 0.000 0.542 164 M N 0.621 120.216 119.600 -0.008 0.000 2.296 164 M HA 0.059 4.539 4.480 0.000 0.000 0.265 164 M C 2.246 178.544 176.300 -0.003 0.000 1.064 164 M CA 0.847 56.144 55.300 -0.006 0.000 1.109 164 M CB -0.662 31.934 32.600 -0.007 0.000 1.396 164 M HN 0.221 nan 8.290 nan 0.000 0.430 165 K N -0.734 119.664 120.400 -0.004 0.000 2.360 165 K HA -0.052 4.269 4.320 0.000 0.000 0.201 165 K C 1.508 178.108 176.600 0.001 0.000 1.046 165 K CA 0.827 57.113 56.287 -0.002 0.000 0.945 165 K CB 0.272 32.770 32.500 -0.003 0.000 0.750 165 K HN 0.173 nan 8.250 nan 0.000 0.464 166 V N -0.930 118.985 119.914 0.002 0.000 3.392 166 V HA 0.123 4.243 4.120 0.000 0.000 0.294 166 V C 0.552 176.653 176.094 0.011 0.000 1.561 166 V CA 0.579 62.882 62.300 0.005 0.000 1.056 166 V CB 1.159 32.982 31.823 0.000 0.000 0.882 166 V HN 0.463 nan 8.190 nan 0.000 0.440 167 G N 1.393 110.198 108.800 0.009 0.000 2.143 167 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 167 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 167 G C -0.057 174.846 174.900 0.005 0.000 0.991 167 G CA 0.592 45.699 45.100 0.013 0.000 0.689 167 G HN 0.445 nan 8.290 nan 0.000 0.522 168 M N 1.598 121.198 119.600 -0.000 0.000 2.088 168 M HA 0.613 5.094 4.480 0.000 0.000 0.346 168 M C -2.324 173.973 176.300 -0.006 0.000 1.111 168 M CA -2.730 52.568 55.300 -0.004 0.000 1.017 168 M CB 1.254 33.849 32.600 -0.009 0.000 1.568 168 M HN -0.061 nan 8.290 nan 0.000 0.445 169 P HA 0.231 nan 4.420 nan 0.000 0.271 169 P C -1.084 176.214 177.300 -0.003 0.000 1.218 169 P CA -0.233 62.869 63.100 0.005 0.000 0.780 169 P CB 0.525 32.241 31.700 0.027 0.000 0.901 170 T N 3.136 117.687 114.554 -0.006 0.000 2.829 170 T HA 0.512 4.862 4.350 0.000 0.000 0.282 170 T C -0.021 174.672 174.700 -0.012 0.000 0.990 170 T CA -0.402 61.688 62.100 -0.017 0.000 1.028 170 T CB 0.508 69.362 68.868 -0.024 0.000 0.951 170 T HN 0.356 nan 8.240 nan 0.000 0.460 171 M N 3.411 122.997 119.600 -0.023 0.000 2.149 171 M HA 0.663 5.143 4.480 0.000 0.000 0.342 171 M C -0.585 175.688 176.300 -0.045 0.000 1.068 171 M CA -0.735 54.551 55.300 -0.023 0.000 0.991 171 M CB 0.591 33.177 32.600 -0.023 0.000 1.596 171 M HN 0.682 nan 8.290 nan 0.000 0.439 172 A N 5.110 127.904 122.820 -0.044 0.000 2.290 172 A HA 0.664 4.984 4.320 0.000 0.000 0.310 172 A C -0.934 176.609 177.584 -0.070 0.000 1.202 172 A CA -0.628 51.373 52.037 -0.060 0.000 0.837 172 A CB 0.705 19.674 19.000 -0.052 0.000 1.139 172 A HN 0.676 nan 8.150 nan 0.000 0.509 173 V N 2.606 122.464 119.914 -0.093 0.000 2.417 173 V HA 0.401 4.521 4.120 0.000 0.000 0.291 173 V C 0.646 176.679 176.094 -0.102 0.000 1.024 173 V CA -0.239 62.000 62.300 -0.103 0.000 0.861 173 V CB 1.560 33.319 31.823 -0.107 0.000 0.985 173 V HN 0.986 nan 8.190 nan 0.000 0.436 174 T N 1.648 116.179 114.554 -0.040 0.000 2.855 174 T HA 0.469 4.819 4.350 0.000 0.000 0.290 174 T C 0.550 175.357 174.700 0.179 0.000 0.941 174 T CA -0.188 61.955 62.100 0.071 0.000 1.030 174 T CB 0.334 69.329 68.868 0.211 0.000 0.935 174 T HN 0.871 nan 8.240 nan 0.000 0.564 175 G N 2.407 111.184 108.800 -0.039 0.000 2.476 175 G HA2 0.540 4.501 3.960 0.000 0.000 0.269 175 G HA3 0.540 4.501 3.960 0.000 0.000 0.269 175 G C -0.329 174.764 174.900 0.322 0.000 1.195 175 G CA -0.680 44.441 45.100 0.036 0.000 0.843 175 G HN 0.762 nan 8.290 nan 0.000 0.545 182 R N 4.382 124.733 120.500 -0.248 0.000 4.390 182 R HA 0.358 4.698 4.340 0.000 0.000 0.229 182 R C -0.342 175.922 176.300 -0.060 0.000 1.674 182 R CA -0.297 55.673 56.100 -0.217 0.000 1.526 182 R CB -0.084 30.213 30.300 -0.006 0.000 1.418 182 R HN 0.817 nan 8.270 nan 0.000 0.790 183 D N -1.397 118.928 120.400 -0.125 0.000 2.525 183 D HA -0.032 4.608 4.640 0.000 0.000 0.249 183 D C 0.675 177.038 176.300 0.105 0.000 1.072 183 D CA -0.768 53.250 54.000 0.030 0.000 1.067 183 D CB 0.759 41.563 40.800 0.007 0.000 1.282 183 D HN -0.085 nan 8.370 nan 0.000 0.587 184 Q N 0.399 120.282 119.800 0.138 0.000 2.061 184 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 184 Q C 1.980 178.044 176.000 0.106 0.000 0.984 184 Q CA 1.949 57.849 55.803 0.161 0.000 0.846 184 Q CB -0.109 28.689 28.738 0.100 0.000 0.902 184 Q HN 0.711 nan 8.270 nan 0.000 0.421 185 R N -1.092 119.444 120.500 0.059 0.000 2.115 185 R HA -0.165 4.175 4.340 0.000 0.000 0.230 185 R C 2.245 178.558 176.300 0.022 0.000 1.111 185 R CA 1.441 57.561 56.100 0.034 0.000 0.976 185 R CB -1.071 29.244 30.300 0.026 0.000 0.870 185 R HN 0.286 nan 8.270 nan 0.000 0.445 186 Y N 1.228 121.456 120.300 -0.120 0.000 2.133 186 Y HA -0.117 4.433 4.550 0.000 0.000 0.287 186 Y C 1.660 177.468 175.900 -0.152 0.000 1.134 186 Y CA 1.355 59.333 58.100 -0.204 0.000 1.133 186 Y CB -0.273 37.954 38.460 -0.388 0.000 0.987 186 Y HN -0.085 nan 8.280 nan 0.000 0.502 187 F N -0.289 119.646 119.950 -0.026 0.000 2.234 187 F HA -0.142 4.385 4.527 0.000 0.000 0.299 187 F C 2.719 178.431 175.800 -0.147 0.000 1.087 187 F CA 1.460 59.397 58.000 -0.106 0.000 1.340 187 F CB -1.148 37.907 39.000 0.092 0.000 1.031 187 F HN -0.013 nan 8.300 nan 0.000 0.500 188 S N 0.210 115.945 115.700 0.058 0.000 2.368 188 S HA -0.169 4.301 4.470 0.000 0.000 0.225 188 S C 2.075 176.637 174.600 -0.064 0.000 1.030 188 S CA 1.040 59.234 58.200 -0.010 0.000 0.999 188 S CB -0.570 62.624 63.200 -0.010 0.000 0.844 188 S HN 0.277 nan 8.310 nan 0.000 0.459 189 L N 1.738 122.890 121.223 -0.118 0.000 1.994 189 L HA -0.040 4.300 4.340 0.000 0.000 0.208 189 L C 2.325 179.098 176.870 -0.163 0.000 1.071 189 L CA 2.153 56.910 54.840 -0.140 0.000 0.745 189 L CB -1.062 40.898 42.059 -0.164 0.000 0.892 189 L HN 0.245 nan 8.230 nan 0.000 0.431 190 A N -1.274 121.385 122.820 -0.269 0.000 1.873 190 A HA -0.181 4.139 4.320 0.000 0.000 0.215 190 A C 2.321 179.852 177.584 -0.087 0.000 1.186 190 A CA 2.277 54.189 52.037 -0.208 0.000 0.616 190 A CB -1.362 17.457 19.000 -0.302 0.000 0.823 190 A HN 0.620 nan 8.150 nan 0.000 0.442 191 T N -1.789 112.735 114.554 -0.051 0.000 2.746 191 T HA -0.184 4.166 4.350 0.000 0.000 0.267 191 T C 1.974 176.644 174.700 -0.051 0.000 1.039 191 T CA 1.571 63.648 62.100 -0.040 0.000 1.142 191 T CB -0.268 68.578 68.868 -0.037 0.000 0.866 191 T HN 0.374 nan 8.240 nan 0.000 0.444 192 R N 1.403 121.870 120.500 -0.056 0.000 2.073 192 R HA 0.231 4.572 4.340 0.000 0.000 0.229 192 R C 2.365 178.639 176.300 -0.044 0.000 1.120 192 R CA 1.129 57.199 56.100 -0.051 0.000 0.967 192 R CB -1.054 29.217 30.300 -0.049 0.000 0.862 192 R HN 0.550 nan 8.270 nan 0.000 0.436 193 I N 0.547 121.090 120.570 -0.046 0.000 2.163 193 I HA -0.302 3.868 4.170 0.000 0.000 0.243 193 I C 2.305 178.402 176.117 -0.033 0.000 1.085 193 I CA 1.525 62.804 61.300 -0.035 0.000 1.347 193 I CB -0.560 37.420 38.000 -0.033 0.000 1.044 193 I HN 0.322 nan 8.210 nan 0.000 0.408 194 A N 0.803 123.600 122.820 -0.038 0.000 1.883 194 A HA -0.237 4.083 4.320 0.000 0.000 0.217 194 A C 2.548 180.111 177.584 -0.035 0.000 1.186 194 A CA 2.187 54.203 52.037 -0.037 0.000 0.624 194 A CB -0.932 18.044 19.000 -0.040 0.000 0.822 194 A HN 0.466 nan 8.150 nan 0.000 0.444 195 A N -0.636 122.161 122.820 -0.038 0.000 1.902 195 A HA -0.157 4.163 4.320 0.000 0.000 0.217 195 A C 1.975 179.540 177.584 -0.032 0.000 1.181 195 A CA 2.036 54.051 52.037 -0.037 0.000 0.623 195 A CB -0.507 18.467 19.000 -0.044 0.000 0.818 195 A HN 0.593 nan 8.150 nan 0.000 0.443 196 E N -0.954 119.227 120.200 -0.030 0.000 2.150 196 E HA -0.133 4.217 4.350 0.000 0.000 0.193 196 E C 1.858 178.445 176.600 -0.022 0.000 0.985 196 E CA 1.249 57.634 56.400 -0.025 0.000 0.814 196 E CB -0.132 29.554 29.700 -0.024 0.000 0.752 196 E HN 0.430 nan 8.360 nan 0.000 0.466 197 M N -1.438 118.148 119.600 -0.023 0.000 2.476 197 M HA 0.151 4.632 4.480 0.000 0.000 0.262 197 M C 1.454 177.741 176.300 -0.022 0.000 1.079 197 M CA 1.373 56.660 55.300 -0.022 0.000 1.104 197 M CB 0.176 32.761 32.600 -0.025 0.000 1.409 197 M HN 0.349 nan 8.290 nan 0.000 0.467 198 G N -0.740 108.046 108.800 -0.023 0.000 2.273 198 G HA2 -0.011 3.949 3.960 0.000 0.000 0.162 198 G HA3 -0.011 3.949 3.960 0.000 0.000 0.162 198 G C 0.242 175.130 174.900 -0.021 0.000 1.006 198 G CA -0.114 44.973 45.100 -0.021 0.000 0.704 198 G HN 0.711 nan 8.290 nan 0.000 0.487 199 A N 0.086 122.892 122.820 -0.024 0.000 2.511 199 A HA 0.581 4.901 4.320 0.000 0.000 0.242 199 A C 1.210 178.784 177.584 -0.018 0.000 1.069 199 A CA 1.064 53.088 52.037 -0.022 0.000 0.763 199 A CB 0.400 19.384 19.000 -0.027 0.000 1.001 199 A HN 0.354 nan 8.150 nan 0.000 0.498 200 Q N 0.873 120.669 119.800 -0.007 0.000 2.354 200 Q HA 0.280 4.621 4.340 0.000 0.000 0.203 200 Q C -0.230 175.773 176.000 0.005 0.000 0.933 200 Q CA 1.020 56.821 55.803 -0.002 0.000 0.901 200 Q CB 0.121 28.867 28.738 0.014 0.000 1.007 200 Q HN 0.780 nan 8.270 nan 0.000 0.495 201 I N 0.261 120.844 120.570 0.022 0.000 2.647 201 I HA 0.362 4.532 4.170 0.000 0.000 0.295 201 I C -0.973 175.153 176.117 0.015 0.000 1.078 201 I CA -0.991 60.339 61.300 0.050 0.000 1.048 201 I CB 2.275 40.361 38.000 0.142 0.000 1.239 201 I HN -0.126 nan 8.210 nan 0.000 0.421 202 I N 4.575 125.149 120.570 0.006 0.000 2.466 202 I HA 0.374 4.544 4.170 0.000 0.000 0.289 202 I C -0.402 175.702 176.117 -0.023 0.000 1.026 202 I CA -0.632 60.654 61.300 -0.022 0.000 1.078 202 I CB 1.860 39.836 38.000 -0.041 0.000 1.249 202 I HN 0.571 nan 8.210 nan 0.000 0.429 203 K N 4.216 124.584 120.400 -0.054 0.000 2.206 203 K HA 0.643 4.964 4.320 0.000 0.000 0.264 203 K C -0.706 175.797 176.600 -0.162 0.000 0.967 203 K CA -0.036 56.194 56.287 -0.094 0.000 0.844 203 K CB 2.003 34.438 32.500 -0.109 0.000 1.099 203 K HN 0.789 nan 8.250 nan 0.000 0.441 204 T N 1.869 116.295 114.554 -0.214 0.000 2.618 204 T HA 0.445 4.795 4.350 0.000 0.000 0.286 204 T C -1.654 172.753 174.700 -0.488 0.000 1.027 204 T CA -0.491 61.407 62.100 -0.337 0.000 1.063 204 T CB 0.365 69.090 68.868 -0.239 0.000 1.440 204 T HN 0.399 nan 8.240 nan 0.000 0.505 205 Y N 0.285 120.320 120.300 -0.441 0.000 2.457 205 Y HA 0.587 5.138 4.550 0.000 0.000 0.333 205 Y C -0.288 175.502 175.900 -0.183 0.000 1.119 205 Y CA -0.751 57.185 58.100 -0.274 0.000 1.143 205 Y CB 0.937 39.243 38.460 -0.257 0.000 1.230 205 Y HN 0.621 nan 8.280 nan 0.000 0.469 206 Y N 1.388 121.638 120.300 -0.083 0.000 2.397 206 Y HA 0.470 5.020 4.550 0.000 0.000 0.335 206 Y C -0.772 175.101 175.900 -0.045 0.000 1.213 206 Y CA -0.447 57.466 58.100 -0.312 0.000 1.391 206 Y CB 0.563 38.775 38.460 -0.414 0.000 1.293 206 Y HN 0.341 nan 8.280 nan 0.000 0.557 207 V N 6.318 125.664 119.914 -0.947 0.000 2.656 207 V HA 0.173 4.293 4.120 0.000 0.000 0.307 207 V C 0.517 176.132 176.094 -0.800 0.000 1.051 207 V CA -0.829 61.175 62.300 -0.493 0.000 0.893 207 V CB 1.865 33.698 31.823 0.017 0.000 0.999 207 V HN 0.858 nan 8.190 nan 0.000 0.426 208 E N 2.753 122.764 120.200 -0.316 0.000 2.097 208 E HA -0.182 4.168 4.350 0.000 0.000 0.196 208 E C 0.488 177.050 176.600 -0.062 0.000 1.000 208 E CA 1.389 57.720 56.400 -0.115 0.000 0.804 208 E CB -0.043 29.658 29.700 0.003 0.000 0.740 208 E HN 0.780 nan 8.360 nan 0.000 0.454 209 K N -2.425 117.949 120.400 -0.044 0.000 2.468 209 K HA 0.578 4.898 4.320 0.000 0.000 0.252 209 K C 0.475 177.098 176.600 0.039 0.000 0.932 209 K CA -0.259 56.039 56.287 0.018 0.000 0.794 209 K CB 2.228 34.747 32.500 0.032 0.000 1.241 209 K HN 0.013 nan 8.250 nan 0.000 0.428 210 G N 1.840 110.680 108.800 0.067 0.000 2.176 210 G HA2 -0.325 3.635 3.960 0.000 0.000 0.232 210 G HA3 -0.325 3.635 3.960 0.000 0.000 0.232 210 G C 0.338 175.292 174.900 0.090 0.000 0.986 210 G CA 0.188 45.329 45.100 0.068 0.000 0.643 210 G HN 0.656 nan 8.290 nan 0.000 0.522 211 F N 1.805 121.727 119.950 -0.046 0.000 2.154 211 F HA -0.048 4.479 4.527 0.000 0.000 0.301 211 F C 2.427 178.237 175.800 0.016 0.000 1.087 211 F CA 2.560 60.540 58.000 -0.033 0.000 1.274 211 F CB -0.041 38.921 39.000 -0.064 0.000 1.009 211 F HN 0.437 nan 8.300 nan 0.000 0.485 212 E N -0.090 120.152 120.200 0.070 0.000 2.114 212 E HA -0.298 4.052 4.350 0.000 0.000 0.199 212 E C 2.230 178.758 176.600 -0.120 0.000 1.008 212 E CA 1.775 58.160 56.400 -0.026 0.000 0.810 212 E CB -0.322 29.402 29.700 0.040 0.000 0.739 212 E HN 0.495 nan 8.360 nan 0.000 0.456 213 R N 0.277 120.724 120.500 -0.088 0.000 2.115 213 R HA -0.005 4.335 4.340 0.000 0.000 0.226 213 R C 2.420 178.641 176.300 -0.132 0.000 1.100 213 R CA 0.679 56.729 56.100 -0.083 0.000 0.980 213 R CB -0.168 30.111 30.300 -0.035 0.000 0.875 213 R HN 0.180 nan 8.270 nan 0.000 0.445 214 I N -0.013 120.435 120.570 -0.204 0.000 2.179 214 I HA -0.283 3.888 4.170 0.000 0.000 0.242 214 I C 2.066 177.995 176.117 -0.313 0.000 1.088 214 I CA 1.234 62.383 61.300 -0.251 0.000 1.357 214 I CB -0.294 37.515 38.000 -0.318 0.000 1.051 214 I HN -0.024 nan 8.210 nan 0.000 0.409 215 V N 1.020 120.664 119.914 -0.450 0.000 2.261 215 V HA -0.292 3.828 4.120 0.000 0.000 0.246 215 V C 2.735 178.712 176.094 -0.195 0.000 1.047 215 V CA 2.063 64.160 62.300 -0.337 0.000 1.015 215 V CB -1.035 30.586 31.823 -0.337 0.000 0.642 215 V HN 0.498 nan 8.190 nan 0.000 0.446 216 A N 0.510 123.235 122.820 -0.159 0.000 1.908 216 A HA -0.114 4.207 4.320 0.000 0.000 0.218 216 A C 2.290 179.818 177.584 -0.092 0.000 1.181 216 A CA 1.953 53.927 52.037 -0.105 0.000 0.627 216 A CB -1.142 17.810 19.000 -0.080 0.000 0.818 216 A HN 0.574 nan 8.150 nan 0.000 0.445 217 G N -2.021 106.722 108.800 -0.095 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 0.461 175.315 174.900 -0.076 0.000 1.152 217 G CA 0.800 45.855 45.100 -0.075 0.000 0.789 217 G HN 0.554 nan 8.290 nan 0.000 0.531 218 C N 1.739 120.982 119.300 -0.095 0.000 2.264 218 C HA 0.609 5.069 4.460 0.000 0.000 0.324 218 C C -1.419 173.519 174.990 -0.086 0.000 1.267 218 C CA -2.210 56.754 59.018 -0.090 0.000 1.618 218 C CB 1.499 29.175 27.740 -0.107 0.000 2.278 218 C HN 0.177 nan 8.230 nan 0.000 0.499 219 P HA 0.057 nan 4.420 nan 0.000 0.249 219 P C 0.030 177.284 177.300 -0.077 0.000 1.241 219 P CA 0.780 63.839 63.100 -0.068 0.000 0.781 219 P CB -0.296 31.373 31.700 -0.053 0.000 1.088 220 V N -6.084 113.777 119.914 -0.088 0.000 3.160 220 V HA 0.722 4.843 4.120 0.000 0.000 0.310 220 V C -3.152 172.863 176.094 -0.131 0.000 1.181 220 V CA -3.374 58.865 62.300 -0.103 0.000 1.047 220 V CB 1.328 33.106 31.823 -0.075 0.000 1.068 220 V HN -0.386 nan 8.190 nan 0.000 0.441 221 P HA 0.362 nan 4.420 nan 0.000 0.266 221 P C -0.696 176.544 177.300 -0.100 0.000 1.195 221 P CA 0.376 63.331 63.100 -0.240 0.000 0.768 221 P CB 0.251 31.616 31.700 -0.558 0.000 0.838 222 I N 2.772 123.306 120.570 -0.061 0.000 2.404 222 I HA 0.327 4.497 4.170 0.000 0.000 0.293 222 I C -0.296 175.866 176.117 0.076 0.000 0.992 222 I CA -0.926 60.374 61.300 -0.001 0.000 1.149 222 I CB 1.945 39.922 38.000 -0.038 0.000 1.315 222 I HN -0.022 nan 8.210 nan 0.000 0.446 223 V N 6.668 126.630 119.914 0.080 0.000 2.555 223 V HA 0.468 4.589 4.120 0.000 0.000 0.302 223 V C -0.125 175.980 176.094 0.018 0.000 1.038 223 V CA -0.663 61.682 62.300 0.074 0.000 0.887 223 V CB 2.276 34.144 31.823 0.074 0.000 0.991 223 V HN 0.565 nan 8.190 nan 0.000 0.434 224 I N 2.023 122.595 120.570 0.004 0.000 2.498 224 I HA 0.924 5.094 4.170 0.000 0.000 0.301 224 I C 0.276 176.327 176.117 -0.110 0.000 0.984 224 I CA -0.375 60.891 61.300 -0.057 0.000 1.204 224 I CB 1.619 39.589 38.000 -0.049 0.000 1.362 224 I HN 0.599 nan 8.210 nan 0.000 0.471 225 A N 3.905 126.593 122.820 -0.220 0.000 2.316 225 A HA 0.597 4.918 4.320 0.000 0.000 0.284 225 A C 1.232 178.802 177.584 -0.023 0.000 1.115 225 A CA -0.030 51.899 52.037 -0.180 0.000 0.812 225 A CB 0.698 19.444 19.000 -0.425 0.000 1.064 225 A HN 1.061 nan 8.150 nan 0.000 0.489 226 G N 0.862 109.685 108.800 0.038 0.000 2.422 226 G HA2 0.386 4.346 3.960 0.000 0.000 0.218 226 G HA3 0.386 4.346 3.960 0.000 0.000 0.218 226 G C 1.176 176.153 174.900 0.127 0.000 1.140 226 G CA 0.980 46.115 45.100 0.057 0.000 0.775 226 G HN 2.307 nan 8.290 nan 0.000 0.545 227 G N 0.093 109.031 108.800 0.230 0.000 2.698 227 G HA2 -0.190 3.770 3.960 0.000 0.000 0.233 227 G HA3 -0.190 3.770 3.960 0.000 0.000 0.233 227 G C 0.160 175.137 174.900 0.129 0.000 1.352 227 G CA 0.097 45.344 45.100 0.246 0.000 0.879 227 G HN 1.089 nan 8.290 nan 0.000 0.567 228 K N -0.133 120.324 120.400 0.094 0.000 2.397 228 K HA 0.459 4.780 4.320 0.000 0.000 0.265 228 K C 0.463 177.069 176.600 0.011 0.000 0.982 228 K CA 0.187 56.504 56.287 0.050 0.000 0.931 228 K CB 0.453 32.978 32.500 0.041 0.000 0.943 228 K HN 0.586 nan 8.250 nan 0.000 0.501 229 K N 2.213 122.604 120.400 -0.016 0.000 2.453 229 K HA 0.053 4.373 4.320 0.000 0.000 0.280 229 K C -1.006 175.580 176.600 -0.025 0.000 1.045 229 K CA 0.463 56.725 56.287 -0.041 0.000 1.059 229 K CB -0.137 32.336 32.500 -0.046 0.000 0.901 229 K HN 0.596 nan 8.250 nan 0.000 0.475 230 L N 6.355 127.558 121.223 -0.034 0.000 2.313 230 L HA 0.554 4.894 4.340 0.000 0.000 0.268 230 L C -2.015 174.832 176.870 -0.037 0.000 1.010 230 L CA -2.834 51.988 54.840 -0.030 0.000 0.814 230 L CB 1.750 43.790 42.059 -0.031 0.000 1.304 230 L HN 0.570 nan 8.230 nan 0.000 0.441 231 P HA 0.039 nan 4.420 nan 0.000 0.265 231 P C -0.088 177.175 177.300 -0.061 0.000 1.193 231 P CA -0.002 63.080 63.100 -0.029 0.000 0.765 231 P CB 0.669 32.348 31.700 -0.035 0.000 0.823 232 E N 1.979 122.148 120.200 -0.052 0.000 2.108 232 E HA -0.262 4.089 4.350 0.000 0.000 0.203 232 E C 1.900 178.430 176.600 -0.117 0.000 1.022 232 E CA 1.602 57.918 56.400 -0.139 0.000 0.823 232 E CB -0.313 29.176 29.700 -0.352 0.000 0.744 232 E HN 0.381 nan 8.360 nan 0.000 0.456 233 R N 0.405 120.792 120.500 -0.188 0.000 2.092 233 R HA -0.123 4.217 4.340 0.000 0.000 0.231 233 R C 1.902 178.067 176.300 -0.225 0.000 1.119 233 R CA 1.404 57.269 56.100 -0.391 0.000 0.970 233 R CB 0.023 29.749 30.300 -0.956 0.000 0.864 233 R HN 0.243 nan 8.270 nan 0.000 0.440 234 E N -0.316 119.782 120.200 -0.170 0.000 2.106 234 E HA -0.140 4.211 4.350 0.000 0.000 0.192 234 E C 1.888 178.434 176.600 -0.089 0.000 0.984 234 E CA 0.995 57.327 56.400 -0.113 0.000 0.806 234 E CB -0.025 29.627 29.700 -0.081 0.000 0.750 234 E HN 0.406 nan 8.360 nan 0.000 0.458 235 A N 1.151 123.918 122.820 -0.088 0.000 1.902 235 A HA -0.152 4.168 4.320 0.000 0.000 0.217 235 A C 2.159 179.697 177.584 -0.077 0.000 1.181 235 A CA 1.013 53.002 52.037 -0.080 0.000 0.623 235 A CB -0.587 18.362 19.000 -0.085 0.000 0.818 235 A HN 0.137 nan 8.150 nan 0.000 0.443 236 L N -0.803 120.379 121.223 -0.068 0.000 2.141 236 L HA -0.148 4.192 4.340 0.000 0.000 0.209 236 L C 2.668 179.536 176.870 -0.003 0.000 1.094 236 L CA 1.065 55.890 54.840 -0.025 0.000 0.763 236 L CB -0.487 41.577 42.059 0.009 0.000 0.908 236 L HN 0.373 nan 8.230 nan 0.000 0.437 237 E N 0.132 120.305 120.200 -0.045 0.000 2.031 237 E HA -0.274 4.076 4.350 0.000 0.000 0.193 237 E C 2.152 178.721 176.600 -0.052 0.000 0.994 237 E CA 1.444 57.826 56.400 -0.030 0.000 0.800 237 E CB -0.193 29.464 29.700 -0.072 0.000 0.752 237 E HN 0.428 nan 8.360 nan 0.000 0.447 238 M N 0.215 119.729 119.600 -0.144 0.000 2.082 238 M HA -0.244 4.236 4.480 0.000 0.000 0.258 238 M C 2.453 178.517 176.300 -0.393 0.000 1.069 238 M CA 1.678 56.777 55.300 -0.335 0.000 1.102 238 M CB -0.243 32.229 32.600 -0.214 0.000 1.336 238 M HN 0.198 nan 8.290 nan 0.000 0.404 239 C N -0.582 118.600 119.300 -0.197 0.000 2.413 239 C HA -0.230 4.230 4.460 0.000 0.000 0.277 239 C C 2.245 177.149 174.990 -0.144 0.000 1.228 239 C CA 1.131 60.051 59.018 -0.164 0.000 1.731 239 C CB -1.656 26.038 27.740 -0.078 0.000 2.042 239 C HN 0.892 nan 8.230 nan 0.000 0.468 240 W N 1.193 122.380 121.300 -0.188 0.000 2.318 240 W HA -0.227 4.433 4.660 0.000 0.000 0.313 240 W C 2.576 178.998 176.519 -0.162 0.000 1.221 240 W CA 1.846 59.108 57.345 -0.138 0.000 1.266 240 W CB -0.361 29.040 29.460 -0.097 0.000 1.150 240 W HN 0.315 nan 8.180 nan 0.000 0.496 241 Q N 0.053 119.875 119.800 0.036 0.000 2.061 241 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 241 Q C 2.366 178.179 176.000 -0.311 0.000 0.984 241 Q CA 2.106 57.843 55.803 -0.109 0.000 0.846 241 Q CB -1.488 27.117 28.738 -0.223 0.000 0.902 241 Q HN 0.455 nan 8.270 nan 0.000 0.421 242 A N 1.121 123.624 122.820 -0.528 0.000 1.877 242 A HA -0.159 4.162 4.320 0.000 0.000 0.216 242 A C 2.098 179.613 177.584 -0.116 0.000 1.186 242 A CA 1.272 53.076 52.037 -0.388 0.000 0.620 242 A CB -0.528 18.172 19.000 -0.500 0.000 0.822 242 A HN 0.263 nan 8.150 nan 0.000 0.443 243 I N 0.472 120.903 120.570 -0.233 0.000 2.163 243 I HA -0.232 3.939 4.170 0.000 0.000 0.243 243 I C 2.174 178.115 176.117 -0.293 0.000 1.085 243 I CA 2.217 63.377 61.300 -0.233 0.000 1.347 243 I CB -1.575 36.245 38.000 -0.299 0.000 1.044 243 I HN 0.428 nan 8.210 nan 0.000 0.408 244 D N 0.615 120.697 120.400 -0.530 0.000 2.182 244 D HA -0.223 4.417 4.640 0.000 0.000 0.201 244 D C 1.908 178.076 176.300 -0.219 0.000 0.986 244 D CA 1.193 54.850 54.000 -0.572 0.000 0.847 244 D CB 0.049 40.179 40.800 -1.117 0.000 0.942 244 D HN 0.391 nan 8.370 nan 0.000 0.467 245 Q N -1.482 118.282 119.800 -0.059 0.000 2.280 245 Q HA 0.299 4.639 4.340 0.000 0.000 0.202 245 Q C 0.910 176.975 176.000 0.109 0.000 0.903 245 Q CA 0.376 56.246 55.803 0.113 0.000 0.948 245 Q CB 0.937 29.889 28.738 0.356 0.000 1.058 245 Q HN 0.374 nan 8.270 nan 0.000 0.493 246 G N 0.047 108.869 108.800 0.036 0.000 2.184 246 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 246 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 246 G C 0.238 175.150 174.900 0.021 0.000 0.995 246 G CA -0.254 44.844 45.100 -0.004 0.000 0.651 246 G HN 0.479 nan 8.290 nan 0.000 0.511 247 A N 0.420 123.321 122.820 0.136 0.000 2.483 247 A HA 0.647 4.967 4.320 0.000 0.000 0.238 247 A C 1.412 179.016 177.584 0.032 0.000 1.070 247 A CA 1.204 53.325 52.037 0.140 0.000 0.770 247 A CB 0.433 19.571 19.000 0.230 0.000 1.008 247 A HN 0.943 nan 8.150 nan 0.000 0.497 248 S N 0.480 116.202 115.700 0.037 0.000 2.631 248 S HA 0.445 4.915 4.470 0.000 0.000 0.217 248 S C 0.734 175.428 174.600 0.157 0.000 0.958 248 S CA 0.599 58.829 58.200 0.049 0.000 0.920 248 S CB -0.397 62.772 63.200 -0.052 0.000 0.776 248 S HN 1.681 nan 8.310 nan 0.000 0.517 249 G N 0.470 109.317 108.800 0.079 0.000 2.337 249 G HA2 0.351 4.311 3.960 0.000 0.000 0.298 249 G HA3 0.351 4.311 3.960 0.000 0.000 0.298 249 G C -1.478 173.417 174.900 -0.009 0.000 1.335 249 G CA -0.256 44.854 45.100 0.017 0.000 0.875 249 G HN 0.623 nan 8.290 nan 0.000 0.579 250 V N -2.270 117.617 119.914 -0.045 0.000 2.914 250 V HA 0.908 5.028 4.120 0.000 0.000 0.314 250 V C -1.426 174.652 176.094 -0.027 0.000 1.084 250 V CA -0.710 61.564 62.300 -0.043 0.000 0.963 250 V CB 2.297 34.082 31.823 -0.063 0.000 1.025 250 V HN 0.932 nan 8.190 nan 0.000 0.432 251 D N 3.848 124.236 120.400 -0.020 0.000 2.375 251 D HA 0.440 5.080 4.640 0.000 0.000 0.259 251 D C -0.587 175.735 176.300 0.037 0.000 1.235 251 D CA -0.248 53.757 54.000 0.008 0.000 0.924 251 D CB 1.156 41.949 40.800 -0.012 0.000 1.143 251 D HN 0.711 nan 8.370 nan 0.000 0.529 252 M N 1.663 121.296 119.600 0.056 0.000 2.274 252 M HA 0.522 5.003 4.480 0.000 0.000 0.344 252 M C 1.085 177.467 176.300 0.137 0.000 1.161 252 M CA -0.115 55.220 55.300 0.059 0.000 1.126 252 M CB 2.010 34.617 32.600 0.010 0.000 1.522 252 M HN 0.441 nan 8.290 nan 0.000 0.461 253 G N 0.914 109.772 108.800 0.096 0.000 2.477 253 G HA2 0.173 4.133 3.960 0.000 0.000 0.197 253 G HA3 0.173 4.133 3.960 0.000 0.000 0.197 253 G C 1.023 175.437 174.900 -0.810 0.000 1.860 253 G CA -0.222 44.943 45.100 0.108 0.000 0.714 253 G HN 0.664 nan 8.290 nan 0.000 0.782 254 R N 0.702 120.703 120.500 -0.830 0.000 2.113 254 R HA -0.095 4.245 4.340 0.000 0.000 0.244 254 R C 2.079 178.010 176.300 -0.615 0.000 1.142 254 R CA 1.534 57.039 56.100 -0.991 0.000 0.953 254 R CB -0.410 29.681 30.300 -0.348 0.000 0.860 254 R HN 0.242 nan 8.270 nan 0.000 0.438 255 N N 0.414 118.922 118.700 -0.320 0.000 2.513 255 N HA -0.108 4.632 4.740 0.000 0.000 0.187 255 N C 1.518 176.925 175.510 -0.172 0.000 1.056 255 N CA 1.063 53.998 53.050 -0.192 0.000 0.907 255 N CB 0.114 38.534 38.487 -0.111 0.000 0.954 255 N HN 0.343 nan 8.380 nan 0.000 0.445 256 I N -0.781 119.655 120.570 -0.223 0.000 3.132 256 I HA -0.064 4.106 4.170 0.000 0.000 0.255 256 I C 1.521 177.603 176.117 -0.057 0.000 1.118 256 I CA 0.142 61.389 61.300 -0.089 0.000 1.463 256 I CB -0.164 37.843 38.000 0.012 0.000 1.356 256 I HN -0.081 nan 8.210 nan 0.000 0.463 257 F N 0.680 120.635 119.950 0.010 0.000 2.661 257 F HA 0.100 4.628 4.527 0.001 0.000 0.298 257 F C 1.912 177.692 175.800 -0.033 0.000 1.137 257 F CA 0.553 58.540 58.000 -0.022 0.000 1.454 257 F CB -1.006 37.972 39.000 -0.037 0.000 1.103 257 F HN 0.023 nan 8.300 nan 0.000 0.577 258 Q N 0.479 120.220 119.800 -0.098 0.000 2.319 258 Q HA 0.135 4.476 4.340 0.000 0.000 0.202 258 Q C 0.854 176.839 176.000 -0.025 0.000 0.896 258 Q CA -0.058 55.733 55.803 -0.020 0.000 0.942 258 Q CB 0.336 29.023 28.738 -0.086 0.000 1.083 258 Q HN 0.412 nan 8.270 nan 0.000 0.510 259 S N 0.169 115.854 115.700 -0.025 0.000 2.593 259 S HA -0.000 4.470 4.470 0.000 0.000 0.269 259 S C 0.595 175.193 174.600 -0.003 0.000 1.334 259 S CA -0.484 57.725 58.200 0.014 0.000 1.015 259 S CB 0.790 64.019 63.200 0.048 0.000 0.912 259 S HN 0.107 nan 8.310 nan 0.000 0.541 260 D N 0.547 120.933 120.400 -0.024 0.000 2.277 260 D HA 0.033 4.673 4.640 0.000 0.000 0.208 260 D C 0.033 175.994 176.300 -0.566 0.000 0.962 260 D CA 1.004 54.839 54.000 -0.274 0.000 0.865 260 D CB -0.049 40.554 40.800 -0.329 0.000 0.939 260 D HN 0.613 nan 8.370 nan 0.000 0.510 261 H N -0.257 118.873 119.070 0.101 0.000 2.380 261 H HA 0.160 4.716 4.556 0.001 0.000 0.231 261 H C -1.717 173.678 175.328 0.111 0.000 1.415 261 H CA -1.249 54.840 56.048 0.067 0.000 1.433 261 H CB 1.713 31.466 29.762 -0.015 0.000 1.544 261 H HN 0.025 nan 8.280 nan 0.000 0.503 262 P HA -0.135 nan 4.420 nan 0.000 0.216 262 P C 1.667 179.002 177.300 0.059 0.000 1.153 262 P CA 0.606 63.757 63.100 0.085 0.000 0.848 262 P CB 0.562 32.292 31.700 0.051 0.000 0.787 263 V N 0.859 120.776 119.914 0.005 0.000 2.343 263 V HA -0.226 3.894 4.120 0.000 0.000 0.247 263 V C 2.852 178.892 176.094 -0.089 0.000 1.051 263 V CA 2.215 64.436 62.300 -0.132 0.000 1.036 263 V CB -1.722 29.974 31.823 -0.212 0.000 0.654 263 V HN 0.105 nan 8.190 nan 0.000 0.451 264 A N -0.417 122.415 122.820 0.020 0.000 1.877 264 A HA -0.279 4.041 4.320 0.000 0.000 0.216 264 A C 2.175 179.899 177.584 0.232 0.000 1.186 264 A CA 2.393 54.472 52.037 0.069 0.000 0.620 264 A CB -0.595 18.386 19.000 -0.030 0.000 0.822 264 A HN 0.458 nan 8.150 nan 0.000 0.443 265 M N -0.247 119.541 119.600 0.313 0.000 2.106 265 M HA -0.152 4.328 4.480 0.000 0.000 0.259 265 M C 2.075 178.424 176.300 0.080 0.000 1.068 265 M CA 1.927 57.324 55.300 0.162 0.000 1.100 265 M CB -0.677 31.959 32.600 0.060 0.000 1.351 265 M HN 0.451 nan 8.290 nan 0.000 0.404 266 M N -0.765 118.875 119.600 0.066 0.000 2.117 266 M HA -0.234 4.246 4.480 0.000 0.000 0.262 266 M C 2.025 178.368 176.300 0.071 0.000 1.065 266 M CA 1.702 57.040 55.300 0.063 0.000 1.114 266 M CB -0.506 32.136 32.600 0.070 0.000 1.361 266 M HN 0.199 nan 8.290 nan 0.000 0.408 267 K N 0.515 120.945 120.400 0.050 0.000 2.063 267 K HA -0.118 4.203 4.320 0.000 0.000 0.208 267 K C 2.158 178.819 176.600 0.101 0.000 1.048 267 K CA 1.528 57.858 56.287 0.073 0.000 0.928 267 K CB -0.353 32.169 32.500 0.037 0.000 0.713 267 K HN 0.300 nan 8.250 nan 0.000 0.442 268 A N 1.155 124.038 122.820 0.105 0.000 1.865 268 A HA -0.148 4.172 4.320 0.000 0.000 0.217 268 A C 2.416 180.050 177.584 0.084 0.000 1.191 268 A CA 1.648 53.750 52.037 0.108 0.000 0.623 268 A CB -0.855 18.215 19.000 0.117 0.000 0.826 268 A HN 0.077 nan 8.150 nan 0.000 0.444 269 V N 0.201 120.149 119.914 0.057 0.000 2.392 269 V HA -0.342 3.778 4.120 0.000 0.000 0.249 269 V C 2.674 178.784 176.094 0.027 0.000 1.059 269 V CA 2.289 64.607 62.300 0.029 0.000 1.051 269 V CB -0.942 30.890 31.823 0.015 0.000 0.658 269 V HN 0.617 nan 8.190 nan 0.000 0.455 270 Q N -0.483 119.358 119.800 0.068 0.000 2.084 270 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 270 Q C 2.480 178.515 176.000 0.059 0.000 0.978 270 Q CA 1.752 57.610 55.803 0.091 0.000 0.844 270 Q CB -0.372 28.463 28.738 0.162 0.000 0.898 270 Q HN 0.692 nan 8.270 nan 0.000 0.426 271 A N 0.440 123.340 122.820 0.134 0.000 1.902 271 A HA -0.146 4.175 4.320 0.000 0.000 0.217 271 A C 2.347 180.008 177.584 0.128 0.000 1.181 271 A CA 1.426 53.585 52.037 0.203 0.000 0.623 271 A CB -0.735 18.386 19.000 0.201 0.000 0.818 271 A HN 0.209 nan 8.150 nan 0.000 0.443 272 V N -0.555 119.414 119.914 0.092 0.000 2.295 272 V HA -0.225 3.896 4.120 0.000 0.000 0.246 272 V C 2.533 178.605 176.094 -0.037 0.000 1.049 272 V CA 2.091 64.440 62.300 0.082 0.000 1.024 272 V CB -0.695 31.182 31.823 0.090 0.000 0.648 272 V HN 0.373 nan 8.190 nan 0.000 0.447 273 V N -1.016 118.824 119.914 -0.124 0.000 2.407 273 V HA -0.136 3.984 4.120 0.000 0.000 0.245 273 V C 2.275 178.144 176.094 -0.374 0.000 1.041 273 V CA 1.712 63.846 62.300 -0.275 0.000 1.040 273 V CB -0.648 30.959 31.823 -0.360 0.000 0.671 273 V HN 0.595 nan 8.190 nan 0.000 0.455 274 H N -1.281 117.649 119.070 -0.233 0.000 2.516 274 H HA 0.161 4.717 4.556 0.000 0.000 0.284 274 H C 1.286 176.436 175.328 -0.296 0.000 0.999 274 H CA 1.024 56.859 56.048 -0.355 0.000 1.303 274 H CB 0.274 29.671 29.762 -0.608 0.000 1.452 274 H HN 0.476 nan 8.280 nan 0.000 0.530 275 H N 0.551 119.704 119.070 0.137 0.000 2.486 275 H HA 0.150 4.707 4.556 0.000 0.000 0.284 275 H C 0.336 175.713 175.328 0.082 0.000 1.103 275 H CA -0.414 55.694 56.048 0.101 0.000 1.089 275 H CB 0.151 29.972 29.762 0.098 0.000 1.603 275 H HN 0.183 nan 8.280 nan 0.000 0.557 276 N N 1.420 120.202 118.700 0.136 0.000 2.681 276 N HA -0.180 4.560 4.740 0.000 0.000 0.250 276 N C -0.049 175.580 175.510 0.198 0.000 1.133 276 N CA 0.744 53.869 53.050 0.125 0.000 0.732 276 N CB -0.468 38.084 38.487 0.108 0.000 1.107 276 N HN 0.471 nan 8.380 nan 0.000 0.559 277 E N 0.685 121.011 120.200 0.210 0.000 2.415 277 E HA 0.032 4.382 4.350 0.000 0.000 0.262 277 E C 0.921 177.701 176.600 0.300 0.000 1.038 277 E CA 0.296 56.823 56.400 0.211 0.000 0.921 277 E CB 0.493 30.301 29.700 0.180 0.000 0.950 277 E HN 0.382 nan 8.360 nan 0.000 0.438 278 T N -1.208 113.457 114.554 0.186 0.000 2.868 278 T HA 0.360 4.711 4.350 0.000 0.000 0.292 278 T C 1.335 176.010 174.700 -0.041 0.000 1.028 278 T CA -0.209 61.901 62.100 0.016 0.000 1.059 278 T CB 1.272 70.080 68.868 -0.099 0.000 0.991 278 T HN 0.388 nan 8.240 nan 0.000 0.531 279 A N 1.380 124.019 122.820 -0.301 0.000 1.917 279 A HA -0.143 4.178 4.320 0.000 0.000 0.219 279 A C 2.041 179.599 177.584 -0.042 0.000 1.182 279 A CA 1.920 53.872 52.037 -0.142 0.000 0.633 279 A CB -0.964 17.877 19.000 -0.266 0.000 0.819 279 A HN 0.915 nan 8.150 nan 0.000 0.448 280 D N -0.775 119.578 120.400 -0.078 0.000 2.091 280 D HA -0.090 4.550 4.640 0.000 0.000 0.199 280 D C 2.228 178.573 176.300 0.075 0.000 0.980 280 D CA 0.846 54.849 54.000 0.006 0.000 0.831 280 D CB -0.360 40.417 40.800 -0.038 0.000 0.987 280 D HN 0.235 nan 8.370 nan 0.000 0.460 281 R N 0.910 121.436 120.500 0.043 0.000 2.091 281 R HA -0.078 4.263 4.340 0.000 0.000 0.238 281 R C 2.189 178.542 176.300 0.088 0.000 1.136 281 R CA 1.111 57.247 56.100 0.060 0.000 0.959 281 R CB -0.788 29.544 30.300 0.054 0.000 0.856 281 R HN 0.144 nan 8.270 nan 0.000 0.437 282 A N 0.313 123.198 122.820 0.108 0.000 1.908 282 A HA -0.228 4.092 4.320 0.000 0.000 0.218 282 A C 2.088 179.773 177.584 0.167 0.000 1.181 282 A CA 1.372 53.487 52.037 0.130 0.000 0.627 282 A CB -0.816 18.263 19.000 0.132 0.000 0.818 282 A HN 0.396 nan 8.150 nan 0.000 0.445 283 Y N 0.807 121.138 120.300 0.050 0.000 2.224 283 Y HA -0.174 4.377 4.550 0.000 0.000 0.289 283 Y C 2.238 178.216 175.900 0.130 0.000 1.146 283 Y CA 2.092 60.245 58.100 0.089 0.000 1.182 283 Y CB -0.273 38.208 38.460 0.034 0.000 0.983 283 Y HN 0.508 nan 8.280 nan 0.000 0.524 284 E N -0.374 119.865 120.200 0.065 0.000 2.106 284 E HA -0.200 4.150 4.350 0.000 0.000 0.192 284 E C 2.227 178.789 176.600 -0.063 0.000 0.984 284 E CA 0.925 57.305 56.400 -0.032 0.000 0.806 284 E CB -0.313 29.398 29.700 0.018 0.000 0.750 284 E HN 0.349 nan 8.360 nan 0.000 0.458 285 L N 0.638 121.861 121.223 -0.001 0.000 2.042 285 L HA -0.229 4.111 4.340 0.000 0.000 0.210 285 L C 2.334 179.189 176.870 -0.026 0.000 1.076 285 L CA 1.873 56.713 54.840 0.000 0.000 0.749 285 L CB -0.601 41.489 42.059 0.052 0.000 0.893 285 L HN 0.253 nan 8.230 nan 0.000 0.432 286 Y N 0.610 120.823 120.300 -0.145 0.000 2.128 286 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 286 Y C 2.516 178.247 175.900 -0.281 0.000 1.154 286 Y CA 1.833 59.815 58.100 -0.197 0.000 1.149 286 Y CB -0.526 37.802 38.460 -0.220 0.000 0.976 286 Y HN 0.125 nan 8.280 nan 0.000 0.505 287 L N 0.100 121.018 121.223 -0.507 0.000 2.131 287 L HA -0.207 4.133 4.340 0.000 0.000 0.210 287 L C 2.344 178.969 176.870 -0.407 0.000 1.092 287 L CA 1.560 56.065 54.840 -0.560 0.000 0.759 287 L CB -0.785 41.033 42.059 -0.402 0.000 0.903 287 L HN 0.365 nan 8.230 nan 0.000 0.435 288 S N -1.668 113.866 115.700 -0.278 0.000 2.660 288 S HA 0.057 4.527 4.470 0.000 0.000 0.228 288 S C 0.362 174.834 174.600 -0.214 0.000 0.966 288 S CA 0.158 58.237 58.200 -0.201 0.000 0.940 288 S CB -0.167 62.959 63.200 -0.122 0.000 0.773 288 S HN 0.401 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.012 120.200 -0.313 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.221 56.400 -0.298 0.000 0.976 289 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440