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_M 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 3.957 3.960 -0.005 0.000 0.244 10 G C 0.000 174.904 174.900 0.006 0.000 0.946 10 G CA 0.000 45.112 45.100 0.020 0.000 0.502 11 K N 0.542 120.959 120.400 0.029 0.000 2.207 11 K HA 0.519 4.836 4.320 -0.005 0.000 0.255 11 K C -1.659 174.924 176.600 -0.029 0.000 0.941 11 K CA -0.897 55.366 56.287 -0.041 0.000 0.825 11 K CB 2.399 34.882 32.500 -0.029 0.000 1.119 11 K HN 0.069 nan 8.250 nan 0.000 0.430 12 D N 2.264 122.564 120.400 -0.168 0.000 2.446 12 D HA 0.218 4.855 4.640 -0.005 0.000 0.251 12 D C -0.393 175.808 176.300 -0.164 0.000 1.137 12 D CA -0.470 53.485 54.000 -0.074 0.000 0.890 12 D CB 0.322 41.098 40.800 -0.040 0.000 1.071 12 D HN 0.344 nan 8.370 nan 0.000 0.528 13 F N 2.217 122.168 119.950 0.002 0.000 2.780 13 F HA 0.185 4.710 4.527 -0.005 0.000 0.299 13 F C 1.192 176.994 175.800 0.003 0.000 1.146 13 F CA -0.219 57.783 58.000 0.002 0.000 1.428 13 F CB 0.075 39.076 39.000 0.002 0.000 1.115 13 F HN 0.226 nan 8.300 nan 0.000 0.583 14 R N 0.101 120.693 120.500 0.153 0.000 3.333 14 R HA -0.199 4.138 4.340 -0.005 0.000 0.256 14 R C 1.137 177.493 176.300 0.095 0.000 1.010 14 R CA 0.786 56.940 56.100 0.091 0.000 0.680 14 R CB -2.834 27.498 30.300 0.052 0.000 1.102 14 R HN 0.457 nan 8.270 nan 0.000 0.440 15 T N -2.257 112.360 114.554 0.105 0.000 3.077 15 T HA -0.133 4.214 4.350 -0.005 0.000 0.269 15 T C 1.265 175.991 174.700 0.043 0.000 1.146 15 T CA 1.321 63.462 62.100 0.069 0.000 1.091 15 T CB -0.082 68.812 68.868 0.045 0.000 0.892 15 T HN 0.496 nan 8.240 nan 0.000 0.533 16 D N 0.043 120.468 120.400 0.042 0.000 2.349 16 D HA 0.002 4.639 4.640 -0.005 0.000 0.215 16 D C 0.892 177.208 176.300 0.028 0.000 1.016 16 D CA 0.144 54.161 54.000 0.029 0.000 0.870 16 D CB -0.192 40.623 40.800 0.026 0.000 0.917 16 D HN 0.557 nan 8.370 nan 0.000 0.524 17 Q N 1.115 120.935 119.800 0.034 0.000 2.394 17 Q HA 0.366 4.703 4.340 -0.005 0.000 0.261 17 Q C -2.703 173.317 176.000 0.033 0.000 1.023 17 Q CA -1.863 53.958 55.803 0.030 0.000 0.720 17 Q CB 1.929 30.684 28.738 0.028 0.000 1.241 17 Q HN -0.074 nan 8.270 nan 0.000 0.483 18 P HA 0.022 nan 4.420 nan 0.000 0.275 18 P C -0.965 176.353 177.300 0.030 0.000 1.227 18 P CA -0.345 62.773 63.100 0.029 0.000 0.781 18 P CB 0.674 32.388 31.700 0.023 0.000 0.906 19 Q N 2.003 121.824 119.800 0.034 0.000 2.349 19 Q HA 0.062 4.399 4.340 -0.005 0.000 0.287 19 Q C -0.504 175.514 176.000 0.031 0.000 1.044 19 Q CA 0.415 56.239 55.803 0.034 0.000 0.918 19 Q CB 0.392 29.151 28.738 0.036 0.000 1.242 19 Q HN 0.299 nan 8.270 nan 0.000 0.405 20 K N 3.379 123.798 120.400 0.032 0.000 2.482 20 K HA 0.301 4.619 4.320 -0.005 0.000 0.251 20 K C -1.270 175.352 176.600 0.037 0.000 0.936 20 K CA -0.848 55.458 56.287 0.031 0.000 0.791 20 K CB 1.077 33.594 32.500 0.028 0.000 1.213 20 K HN 0.658 nan 8.250 nan 0.000 0.428 21 N N 3.221 121.944 118.700 0.038 0.000 2.492 21 N HA 0.132 4.869 4.740 -0.005 0.000 0.262 21 N C -0.361 175.179 175.510 0.051 0.000 1.202 21 N CA 0.163 53.241 53.050 0.047 0.000 0.926 21 N CB 0.484 38.998 38.487 0.045 0.000 1.078 21 N HN 0.460 nan 8.380 nan 0.000 0.454 22 I N 3.565 124.173 120.570 0.063 0.000 2.312 22 I HA 0.182 4.349 4.170 -0.005 0.000 0.291 22 I C -1.594 174.573 176.117 0.084 0.000 1.031 22 I CA -1.684 59.656 61.300 0.067 0.000 1.293 22 I CB 0.521 38.565 38.000 0.072 0.000 1.403 22 I HN 0.286 nan 8.210 nan 0.000 0.484 23 P HA 0.059 nan 4.420 nan 0.000 0.269 23 P C -0.855 176.526 177.300 0.134 0.000 1.209 23 P CA -0.149 63.002 63.100 0.085 0.000 0.776 23 P CB 0.371 32.097 31.700 0.042 0.000 0.876 24 F N 1.992 121.924 119.950 -0.030 0.000 2.405 24 F HA 0.292 4.816 4.527 -0.004 0.000 0.355 24 F C 1.297 177.067 175.800 -0.051 0.000 1.121 24 F CA -0.145 57.826 58.000 -0.049 0.000 1.112 24 F CB 1.143 40.103 39.000 -0.065 0.000 1.126 24 F HN 0.370 nan 8.300 nan 0.000 0.481 25 T N 2.945 117.247 114.554 -0.420 0.000 3.001 25 T HA 0.138 4.485 4.350 -0.005 0.000 0.251 25 T C 0.578 175.067 174.700 -0.351 0.000 1.040 25 T CA -0.210 61.724 62.100 -0.277 0.000 0.985 25 T CB -0.254 68.493 68.868 -0.202 0.000 1.011 25 T HN 0.365 nan 8.240 nan 0.000 0.509 26 L N 3.361 124.209 121.223 -0.625 0.000 2.737 26 L HA 0.109 4.446 4.340 -0.005 0.000 0.279 26 L C 0.626 177.336 176.870 -0.267 0.000 1.200 26 L CA 0.070 54.625 54.840 -0.475 0.000 0.952 26 L CB -0.327 41.399 42.059 -0.555 0.000 1.240 26 L HN 0.282 nan 8.230 nan 0.000 0.486 27 K N 5.246 125.498 120.400 -0.246 0.000 2.441 27 K HA 0.066 4.383 4.320 -0.005 0.000 0.273 27 K C 1.115 177.637 176.600 -0.130 0.000 1.090 27 K CA 0.940 57.124 56.287 -0.172 0.000 1.158 27 K CB -0.319 32.072 32.500 -0.181 0.000 0.847 27 K HN 1.025 nan 8.250 nan 0.000 0.483 28 G N 3.087 111.841 108.800 -0.076 0.000 2.155 28 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.257 28 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.257 28 G C 0.374 175.268 174.900 -0.010 0.000 0.983 28 G CA 0.227 45.300 45.100 -0.045 0.000 0.676 28 G HN 0.688 nan 8.290 nan 0.000 0.528 29 C N 0.318 119.639 119.300 0.034 0.000 3.115 29 C HA 0.579 5.036 4.460 -0.005 0.000 0.277 29 C C 2.305 177.419 174.990 0.207 0.000 1.460 29 C CA 0.129 59.218 59.018 0.119 0.000 1.789 29 C CB -0.191 27.671 27.740 0.204 0.000 2.674 29 C HN 0.758 nan 8.230 nan 0.000 0.582 30 G N 0.487 109.375 108.800 0.148 0.000 2.848 30 G HA2 0.308 4.265 3.960 -0.005 0.000 0.208 30 G HA3 0.308 4.265 3.960 -0.005 0.000 0.208 30 G C 0.894 175.828 174.900 0.056 0.000 1.152 30 G CA 0.962 46.156 45.100 0.156 0.000 0.789 30 G HN 0.620 nan 8.290 nan 0.000 0.531 31 A N 0.269 123.101 122.820 0.019 0.000 2.812 31 A HA 0.686 5.003 4.320 -0.005 0.000 0.294 31 A C -0.007 177.561 177.584 -0.026 0.000 1.014 31 A CA -0.417 51.616 52.037 -0.006 0.000 1.024 31 A CB 0.075 19.076 19.000 0.001 0.000 1.162 31 A HN 0.193 nan 8.150 nan 0.000 0.511 32 L N -0.409 120.776 121.223 -0.063 0.000 2.322 32 L HA 0.460 4.797 4.340 -0.005 0.000 0.269 32 L C 0.061 176.871 176.870 -0.100 0.000 1.012 32 L CA -1.077 53.717 54.840 -0.078 0.000 0.815 32 L CB 1.385 43.388 42.059 -0.093 0.000 1.295 32 L HN 0.339 nan 8.230 nan 0.000 0.438 33 D N -0.127 120.241 120.400 -0.052 0.000 2.368 33 D HA -0.089 4.549 4.640 -0.005 0.000 0.240 33 D C 0.668 176.962 176.300 -0.011 0.000 1.169 33 D CA 0.214 54.212 54.000 -0.004 0.000 0.906 33 D CB 0.812 41.630 40.800 0.029 0.000 1.187 33 D HN 0.417 nan 8.370 nan 0.000 0.435 34 W N 2.544 123.772 121.300 -0.120 0.000 2.290 34 W HA -0.234 4.424 4.660 -0.004 0.000 0.323 34 W C 2.168 178.615 176.519 -0.121 0.000 1.260 34 W CA 2.328 59.593 57.345 -0.134 0.000 1.266 34 W CB -0.613 28.795 29.460 -0.087 0.000 1.149 34 W HN 0.589 nan 8.180 nan 0.000 0.482 35 G N -0.226 108.791 108.800 0.361 0.000 2.421 35 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.216 35 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.216 35 G C 1.446 176.349 174.900 0.004 0.000 1.171 35 G CA 1.170 46.428 45.100 0.263 0.000 0.775 35 G HN 0.377 nan 8.290 nan 0.000 0.543 36 M N 0.077 119.658 119.600 -0.032 0.000 2.108 36 M HA -0.124 4.353 4.480 -0.005 0.000 0.261 36 M C 2.782 178.986 176.300 -0.159 0.000 1.066 36 M CA 1.644 56.901 55.300 -0.071 0.000 1.107 36 M CB -0.132 32.437 32.600 -0.053 0.000 1.356 36 M HN 0.284 nan 8.290 nan 0.000 0.406 37 Q N -1.261 118.337 119.800 -0.337 0.000 2.167 37 Q HA -0.171 4.167 4.340 -0.005 0.000 0.202 37 Q C 2.170 177.891 176.000 -0.464 0.000 0.970 37 Q CA 1.730 57.182 55.803 -0.586 0.000 0.855 37 Q CB -0.254 27.767 28.738 -1.195 0.000 0.911 37 Q HN 0.574 nan 8.270 nan 0.000 0.438 38 S N 0.666 116.010 115.700 -0.593 0.000 2.368 38 S HA -0.152 4.315 4.470 -0.005 0.000 0.225 38 S C 1.889 176.386 174.600 -0.172 0.000 1.030 38 S CA 1.035 58.926 58.200 -0.515 0.000 0.999 38 S CB 0.042 62.815 63.200 -0.710 0.000 0.844 38 S HN 0.277 nan 8.310 nan 0.000 0.459 39 R N 0.219 120.661 120.500 -0.096 0.000 2.075 39 R HA 0.072 4.409 4.340 -0.005 0.000 0.232 39 R C 2.387 178.700 176.300 0.022 0.000 1.126 39 R CA 1.485 57.572 56.100 -0.021 0.000 0.963 39 R CB -0.529 29.767 30.300 -0.007 0.000 0.858 39 R HN 0.411 nan 8.270 nan 0.000 0.435 40 L N 0.220 121.481 121.223 0.064 0.000 2.131 40 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 40 L C 2.145 179.168 176.870 0.256 0.000 1.092 40 L CA 1.082 56.050 54.840 0.212 0.000 0.759 40 L CB -0.239 41.984 42.059 0.274 0.000 0.903 40 L HN 0.123 nan 8.230 nan 0.000 0.435 41 S N -0.812 114.993 115.700 0.175 0.000 2.481 41 S HA -0.028 4.439 4.470 -0.005 0.000 0.231 41 S C 1.955 176.598 174.600 0.073 0.000 0.996 41 S CA 0.574 58.864 58.200 0.151 0.000 0.942 41 S CB -0.088 63.187 63.200 0.126 0.000 0.768 41 S HN 0.368 nan 8.310 nan 0.000 0.520 42 R N 0.445 120.965 120.500 0.033 0.000 2.148 42 R HA 0.147 4.484 4.340 -0.005 0.000 0.223 42 R C 1.790 178.070 176.300 -0.034 0.000 1.088 42 R CA 0.871 56.971 56.100 0.000 0.000 0.985 42 R CB -0.252 30.043 30.300 -0.010 0.000 0.880 42 R HN 0.416 nan 8.270 nan 0.000 0.451 43 I N -0.442 120.090 120.570 -0.063 0.000 2.364 43 I HA -0.082 4.085 4.170 -0.005 0.000 0.241 43 I C 0.184 176.089 176.117 -0.353 0.000 1.082 43 I CA 0.656 61.798 61.300 -0.263 0.000 1.401 43 I CB 0.100 37.852 38.000 -0.413 0.000 1.126 43 I HN -0.108 nan 8.210 nan 0.000 0.429 44 F N 2.326 122.285 119.950 0.015 0.000 2.371 44 F HA 0.222 4.746 4.527 -0.005 0.000 0.363 44 F C 0.719 176.523 175.800 0.006 0.000 1.122 44 F CA -0.816 57.191 58.000 0.012 0.000 1.129 44 F CB -0.142 38.845 39.000 -0.022 0.000 1.173 44 F HN 0.020 nan 8.300 nan 0.000 0.489 45 N N 5.732 124.532 118.700 0.168 0.000 2.365 45 N HA -0.054 4.683 4.740 -0.005 0.000 0.265 45 N C -1.789 173.757 175.510 0.061 0.000 1.288 45 N CA -0.735 52.364 53.050 0.081 0.000 0.869 45 N CB 1.175 39.676 38.487 0.022 0.000 1.071 45 N HN 0.230 nan 8.380 nan 0.000 0.480 46 P HA -0.113 nan 4.420 nan 0.000 0.218 46 P C 1.016 178.294 177.300 -0.035 0.000 1.149 46 P CA 1.232 64.314 63.100 -0.031 0.000 0.817 46 P CB 0.315 32.008 31.700 -0.012 0.000 0.785 47 K N -0.488 119.907 120.400 -0.008 0.000 2.025 47 K HA -0.066 4.251 4.320 -0.005 0.000 0.207 47 K C 2.017 178.623 176.600 0.009 0.000 1.049 47 K CA 2.246 58.533 56.287 -0.000 0.000 0.933 47 K CB -1.681 30.825 32.500 0.010 0.000 0.714 47 K HN 0.321 nan 8.250 nan 0.000 0.438 48 T N -3.135 111.444 114.554 0.041 0.000 3.037 48 T HA 0.202 4.549 4.350 -0.005 0.000 0.251 48 T C 1.394 176.118 174.700 0.040 0.000 1.079 48 T CA 0.731 62.873 62.100 0.069 0.000 1.067 48 T CB 0.207 69.185 68.868 0.183 0.000 0.948 48 T HN 0.356 nan 8.240 nan 0.000 0.496 49 G N 1.417 110.237 108.800 0.033 0.000 2.168 49 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.257 49 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.257 49 G C -0.117 174.839 174.900 0.094 0.000 0.997 49 G CA 0.630 45.730 45.100 -0.001 0.000 0.708 49 G HN 0.730 nan 8.290 nan 0.000 0.520 50 K N -1.084 119.430 120.400 0.190 0.000 2.400 50 K HA 0.798 5.115 4.320 -0.005 0.000 0.246 50 K C -0.540 176.192 176.600 0.219 0.000 0.995 50 K CA -0.539 55.852 56.287 0.173 0.000 0.840 50 K CB 2.219 34.672 32.500 -0.078 0.000 1.293 50 K HN 0.083 nan 8.250 nan 0.000 0.445 51 T N 0.274 114.860 114.554 0.053 0.000 2.912 51 T HA 0.447 4.794 4.350 -0.005 0.000 0.299 51 T C -1.638 173.005 174.700 -0.095 0.000 1.052 51 T CA -0.620 61.455 62.100 -0.043 0.000 0.996 51 T CB 1.242 69.907 68.868 -0.338 0.000 1.070 51 T HN 0.190 nan 8.240 nan 0.000 0.465 52 V N 5.660 125.571 119.914 -0.006 0.000 2.384 52 V HA 0.572 4.689 4.120 -0.005 0.000 0.287 52 V C -0.003 176.104 176.094 0.021 0.000 1.020 52 V CA -0.693 61.608 62.300 0.001 0.000 0.850 52 V CB 1.281 33.139 31.823 0.059 0.000 0.987 52 V HN 0.903 nan 8.190 nan 0.000 0.436 53 M N 5.738 125.345 119.600 0.013 0.000 2.311 53 M HA 0.629 5.106 4.480 -0.005 0.000 0.325 53 M C -1.584 174.780 176.300 0.106 0.000 1.061 53 M CA -0.939 54.378 55.300 0.030 0.000 0.957 53 M CB 1.797 34.380 32.600 -0.027 0.000 1.646 53 M HN 0.591 nan 8.290 nan 0.000 0.434 54 L N 5.300 126.633 121.223 0.183 0.000 2.264 54 L HA 0.713 5.050 4.340 -0.005 0.000 0.287 54 L C -0.874 176.249 176.870 0.421 0.000 1.039 54 L CA 0.049 55.078 54.840 0.315 0.000 0.829 54 L CB 0.850 43.134 42.059 0.376 0.000 1.211 54 L HN 0.757 nan 8.230 nan 0.000 0.427 55 A N 5.316 128.373 122.820 0.396 0.000 2.290 55 A HA 0.649 4.966 4.320 -0.005 0.000 0.310 55 A C -0.519 177.471 177.584 0.676 0.000 1.202 55 A CA -0.407 51.834 52.037 0.341 0.000 0.837 55 A CB -0.095 19.028 19.000 0.205 0.000 1.139 55 A HN 0.817 nan 8.150 nan 0.000 0.509 56 F N 1.063 121.218 119.950 0.341 0.000 2.505 56 F HA 0.299 4.822 4.527 -0.005 0.000 0.383 56 F C 0.104 176.089 175.800 0.308 0.000 1.509 56 F CA -0.866 57.357 58.000 0.372 0.000 1.101 56 F CB 0.511 39.589 39.000 0.130 0.000 1.367 56 F HN 0.413 nan 8.300 nan 0.000 0.523 57 D N -1.045 119.450 120.400 0.159 0.000 2.363 57 D HA -0.047 4.591 4.640 -0.005 0.000 0.214 57 D C 1.188 177.674 176.300 0.310 0.000 1.093 57 D CA 0.064 54.139 54.000 0.125 0.000 0.837 57 D CB -0.718 40.098 40.800 0.026 0.000 0.948 57 D HN 0.548 nan 8.370 nan 0.000 0.507 58 H N 1.125 120.325 119.070 0.217 0.000 2.426 58 H HA -0.076 4.477 4.556 -0.005 0.000 0.298 58 H C 2.138 177.404 175.328 -0.103 0.000 1.107 58 H CA 1.353 57.464 56.048 0.105 0.000 1.298 58 H CB -0.189 29.629 29.762 0.092 0.000 1.377 58 H HN 0.349 nan 8.280 nan 0.000 0.519 59 G N 1.279 110.159 108.800 0.133 0.000 2.501 59 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.220 59 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.220 59 G C 1.519 176.449 174.900 0.049 0.000 1.114 59 G CA 0.790 45.910 45.100 0.033 0.000 0.757 59 G HN 0.654 nan 8.290 nan 0.000 0.559 60 Y N 0.610 120.984 120.300 0.123 0.000 2.333 60 Y HA 0.072 4.619 4.550 -0.005 0.000 0.290 60 Y C 1.832 177.887 175.900 0.259 0.000 1.144 60 Y CA 1.064 59.269 58.100 0.176 0.000 1.228 60 Y CB -0.523 38.044 38.460 0.179 0.000 0.985 60 Y HN 0.292 nan 8.280 nan 0.000 0.542 61 F N -1.536 118.169 119.950 -0.408 0.000 2.798 61 F HA 0.447 4.971 4.527 -0.005 0.000 0.328 61 F C 1.185 176.902 175.800 -0.139 0.000 1.098 61 F CA -0.449 57.397 58.000 -0.257 0.000 1.172 61 F CB -0.043 38.727 39.000 -0.384 0.000 1.072 61 F HN -0.041 nan 8.300 nan 0.000 0.555 62 Q N 1.422 120.827 119.800 -0.659 0.000 2.280 62 Q HA 0.402 4.739 4.340 -0.005 0.000 0.228 62 Q C 1.231 177.096 176.000 -0.224 0.000 0.857 62 Q CA 0.214 55.703 55.803 -0.523 0.000 0.939 62 Q CB 1.302 29.645 28.738 -0.660 0.000 1.114 62 Q HN 0.579 nan 8.270 nan 0.000 0.514 63 G N 2.372 111.089 108.800 -0.139 0.000 2.598 63 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.244 63 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.244 63 G C -2.543 172.321 174.900 -0.059 0.000 1.302 63 G CA -0.716 44.347 45.100 -0.062 0.000 0.903 63 G HN 0.131 nan 8.290 nan 0.000 0.575 64 P HA 0.376 nan 4.420 nan 0.000 0.268 64 P C 0.137 177.406 177.300 -0.050 0.000 1.485 64 P CA 0.427 63.504 63.100 -0.039 0.000 1.102 64 P CB 0.761 32.444 31.700 -0.028 0.000 1.501 65 T N 2.297 116.813 114.554 -0.063 0.000 2.899 65 T HA 0.201 4.548 4.350 -0.005 0.000 0.284 65 T C 0.138 174.813 174.700 -0.042 0.000 1.004 65 T CA -0.203 61.864 62.100 -0.055 0.000 1.043 65 T CB 0.079 68.911 68.868 -0.060 0.000 1.013 65 T HN 0.160 nan 8.240 nan 0.000 0.518 66 T N 3.249 117.802 114.554 -0.001 0.000 2.831 66 T HA 0.389 4.736 4.350 -0.005 0.000 0.291 66 T C 1.424 176.171 174.700 0.077 0.000 0.981 66 T CA 0.916 63.032 62.100 0.027 0.000 1.174 66 T CB -0.136 68.757 68.868 0.042 0.000 0.929 66 T HN 1.084 nan 8.240 nan 0.000 0.532 67 G N 2.824 111.639 108.800 0.026 0.000 2.254 67 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.225 67 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.225 67 G C 0.547 175.306 174.900 -0.235 0.000 1.003 67 G CA -0.100 45.025 45.100 0.041 0.000 0.622 67 G HN 0.657 nan 8.290 nan 0.000 0.507 68 L N 0.628 121.682 121.223 -0.282 0.000 2.910 68 L HA 0.361 4.698 4.340 -0.005 0.000 0.252 68 L C 1.836 178.621 176.870 -0.142 0.000 1.195 68 L CA 0.054 54.709 54.840 -0.308 0.000 1.003 68 L CB 0.508 42.351 42.059 -0.359 0.000 1.328 68 L HN 0.125 nan 8.230 nan 0.000 0.540 69 E N 0.655 120.794 120.200 -0.101 0.000 2.110 69 E HA -0.043 4.304 4.350 -0.005 0.000 0.193 69 E C 0.441 177.009 176.600 -0.053 0.000 0.988 69 E CA 0.972 57.336 56.400 -0.060 0.000 0.804 69 E CB 0.171 29.845 29.700 -0.045 0.000 0.745 69 E HN 0.117 nan 8.360 nan 0.000 0.458 70 R N 0.746 121.203 120.500 -0.072 0.000 2.513 70 R HA 0.219 4.556 4.340 -0.005 0.000 0.283 70 R C 0.331 176.576 176.300 -0.093 0.000 1.535 70 R CA -0.187 55.876 56.100 -0.063 0.000 1.315 70 R CB 0.544 30.811 30.300 -0.055 0.000 1.163 70 R HN 0.090 nan 8.270 nan 0.000 0.573 71 I N 1.455 121.979 120.570 -0.076 0.000 2.286 71 I HA -0.276 3.892 4.170 -0.005 0.000 0.248 71 I C 1.912 177.955 176.117 -0.123 0.000 1.115 71 I CA 1.565 62.799 61.300 -0.110 0.000 1.392 71 I CB -0.476 37.532 38.000 0.012 0.000 1.065 71 I HN 0.471 nan 8.210 nan 0.000 0.418 72 D N 0.833 121.201 120.400 -0.054 0.000 2.263 72 D HA -0.194 4.443 4.640 -0.005 0.000 0.208 72 D C 1.966 178.210 176.300 -0.093 0.000 0.971 72 D CA 1.359 55.332 54.000 -0.045 0.000 0.867 72 D CB -0.218 40.578 40.800 -0.006 0.000 0.929 72 D HN 0.403 nan 8.370 nan 0.000 0.492 73 I N -0.610 119.897 120.570 -0.106 0.000 3.194 73 I HA 0.002 4.169 4.170 -0.005 0.000 0.271 73 I C 2.023 178.058 176.117 -0.137 0.000 1.150 73 I CA 0.076 61.315 61.300 -0.102 0.000 1.440 73 I CB -0.015 37.943 38.000 -0.070 0.000 1.276 73 I HN -0.132 nan 8.210 nan 0.000 0.457 74 N N 0.702 119.313 118.700 -0.148 0.000 2.251 74 N HA 0.003 4.740 4.740 -0.005 0.000 0.181 74 N C 1.598 176.982 175.510 -0.210 0.000 1.019 74 N CA 1.240 54.202 53.050 -0.147 0.000 0.862 74 N CB 0.340 38.751 38.487 -0.127 0.000 0.992 74 N HN 0.100 nan 8.380 nan 0.000 0.429 75 I N -0.132 120.243 120.570 -0.324 0.000 3.339 75 I HA 0.215 4.382 4.170 -0.005 0.000 0.285 75 I C 2.088 177.680 176.117 -0.874 0.000 1.201 75 I CA 0.395 61.405 61.300 -0.482 0.000 1.434 75 I CB -1.476 36.178 38.000 -0.576 0.000 1.152 75 I HN 0.023 nan 8.210 nan 0.000 0.443 76 A N 2.446 124.716 122.820 -0.917 0.000 1.940 76 A HA -0.169 4.148 4.320 -0.005 0.000 0.221 76 A C -0.082 176.996 177.584 -0.842 0.000 1.190 76 A CA 2.136 53.434 52.037 -1.232 0.000 0.647 76 A CB -2.120 16.598 19.000 -0.471 0.000 0.821 76 A HN 0.299 nan 8.150 nan 0.000 0.457 77 P HA -0.029 nan 4.420 nan 0.000 0.226 77 P C 1.050 178.280 177.300 -0.118 0.000 1.153 77 P CA 0.622 63.599 63.100 -0.205 0.000 0.777 77 P CB -0.076 31.558 31.700 -0.109 0.000 0.794 78 L N -3.212 117.885 121.223 -0.211 0.000 2.341 78 L HA -0.000 4.337 4.340 -0.005 0.000 0.214 78 L C 1.910 178.852 176.870 0.120 0.000 1.115 78 L CA 0.462 55.313 54.840 0.020 0.000 0.820 78 L CB -0.819 41.235 42.059 -0.008 0.000 0.944 78 L HN -0.097 nan 8.230 nan 0.000 0.452 79 F N 1.680 121.634 119.950 0.006 0.000 2.065 79 F HA -0.279 4.245 4.527 -0.005 0.000 0.298 79 F C 2.657 178.448 175.800 -0.015 0.000 1.112 79 F CA 1.590 59.594 58.000 0.008 0.000 1.212 79 F CB -1.116 37.881 39.000 -0.006 0.000 0.975 79 F HN 0.317 nan 8.300 nan 0.000 0.476 80 E N -0.665 119.585 120.200 0.083 0.000 2.331 80 E HA -0.229 4.119 4.350 -0.005 0.000 0.199 80 E C 1.336 177.817 176.600 -0.200 0.000 1.008 80 E CA 1.662 57.997 56.400 -0.107 0.000 0.843 80 E CB -0.680 28.873 29.700 -0.244 0.000 0.761 80 E HN 0.522 nan 8.360 nan 0.000 0.507 81 H N 0.325 119.458 119.070 0.105 0.000 2.539 81 H HA 0.390 4.944 4.556 -0.004 0.000 0.269 81 H C 0.556 175.948 175.328 0.106 0.000 0.980 81 H CA 0.507 56.610 56.048 0.093 0.000 1.152 81 H CB 0.372 30.182 29.762 0.080 0.000 1.407 81 H HN 0.239 nan 8.280 nan 0.000 0.564 82 A N 0.681 123.622 122.820 0.201 0.000 2.282 82 A HA 0.208 4.525 4.320 -0.005 0.000 0.319 82 A C 0.626 178.279 177.584 0.115 0.000 1.121 82 A CA -0.565 51.575 52.037 0.172 0.000 0.836 82 A CB 1.041 20.163 19.000 0.203 0.000 1.146 82 A HN 0.009 nan 8.150 nan 0.000 0.494 83 D N -0.622 119.835 120.400 0.096 0.000 2.137 83 D HA 0.066 4.703 4.640 -0.005 0.000 0.202 83 D C 0.517 176.826 176.300 0.014 0.000 0.970 83 D CA 2.001 56.032 54.000 0.051 0.000 0.837 83 D CB 0.282 41.119 40.800 0.061 0.000 0.981 83 D HN 0.419 nan 8.370 nan 0.000 0.475 84 V N 0.225 120.148 119.914 0.015 0.000 2.932 84 V HA 0.371 4.488 4.120 -0.005 0.000 0.307 84 V C -1.654 174.460 176.094 0.034 0.000 1.147 84 V CA -0.917 61.375 62.300 -0.014 0.000 0.951 84 V CB 2.019 33.789 31.823 -0.088 0.000 1.031 84 V HN -0.098 nan 8.190 nan 0.000 0.426 85 L N 6.005 127.239 121.223 0.019 0.000 2.325 85 L HA 0.647 4.984 4.340 -0.005 0.000 0.279 85 L C -0.159 176.666 176.870 -0.076 0.000 1.054 85 L CA -0.436 54.444 54.840 0.067 0.000 0.804 85 L CB 1.641 43.720 42.059 0.034 0.000 1.200 85 L HN 0.805 nan 8.230 nan 0.000 0.436 86 M N 4.903 124.406 119.600 -0.161 0.000 2.190 86 M HA 0.614 5.091 4.480 -0.005 0.000 0.312 86 M C -0.807 175.136 176.300 -0.596 0.000 0.990 86 M CA -0.164 54.969 55.300 -0.278 0.000 0.927 86 M CB 1.341 33.851 32.600 -0.150 0.000 1.571 86 M HN 0.940 nan 8.290 nan 0.000 0.427 87 C N 0.206 119.213 119.300 -0.487 0.000 3.253 87 C HA 0.841 5.298 4.460 -0.005 0.000 0.362 87 C C 0.080 174.925 174.990 -0.242 0.000 1.487 87 C CA -0.171 58.544 59.018 -0.505 0.000 1.179 87 C CB 1.170 28.404 27.740 -0.843 0.000 1.660 87 C HN 0.976 nan 8.230 nan 0.000 0.438 88 T N -1.252 113.218 114.554 -0.140 0.000 2.902 88 T HA 0.470 4.817 4.350 -0.005 0.000 0.280 88 T C 1.093 175.760 174.700 -0.055 0.000 0.992 88 T CA 0.041 62.095 62.100 -0.077 0.000 1.015 88 T CB 0.971 69.835 68.868 -0.006 0.000 1.044 88 T HN 1.175 nan 8.240 nan 0.000 0.520 89 R N 0.531 121.004 120.500 -0.045 0.000 2.189 89 R HA 0.066 4.403 4.340 -0.005 0.000 0.223 89 R C 2.123 178.422 176.300 -0.002 0.000 1.092 89 R CA 1.292 57.376 56.100 -0.028 0.000 0.989 89 R CB -1.073 29.210 30.300 -0.028 0.000 0.876 89 R HN 0.711 nan 8.270 nan 0.000 0.457 90 G N 1.803 110.611 108.800 0.013 0.000 2.394 90 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.214 90 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.214 90 G C 1.442 176.370 174.900 0.047 0.000 1.176 90 G CA 0.431 45.550 45.100 0.031 0.000 0.786 90 G HN 0.135 nan 8.290 nan 0.000 0.533 91 I N 0.477 121.085 120.570 0.062 0.000 2.315 91 I HA -0.033 4.134 4.170 -0.005 0.000 0.248 91 I C 2.635 178.814 176.117 0.102 0.000 1.117 91 I CA 0.614 61.977 61.300 0.106 0.000 1.404 91 I CB -0.936 37.160 38.000 0.160 0.000 1.071 91 I HN 0.119 nan 8.210 nan 0.000 0.419 92 L N 1.080 122.334 121.223 0.051 0.000 1.994 92 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 92 L C 2.753 179.640 176.870 0.028 0.000 1.071 92 L CA 1.850 56.706 54.840 0.027 0.000 0.745 92 L CB -0.555 41.490 42.059 -0.023 0.000 0.892 92 L HN 0.096 nan 8.230 nan 0.000 0.431 93 R N -0.878 119.635 120.500 0.022 0.000 2.092 93 R HA -0.110 4.227 4.340 -0.005 0.000 0.231 93 R C 2.395 178.715 176.300 0.034 0.000 1.119 93 R CA 1.510 57.623 56.100 0.021 0.000 0.970 93 R CB -0.447 29.862 30.300 0.015 0.000 0.864 93 R HN 0.654 nan 8.270 nan 0.000 0.440 94 S N -0.076 115.651 115.700 0.046 0.000 2.388 94 S HA -0.057 4.410 4.470 -0.005 0.000 0.223 94 S C 1.846 176.483 174.600 0.063 0.000 1.034 94 S CA 1.006 59.235 58.200 0.049 0.000 0.963 94 S CB 0.118 63.347 63.200 0.048 0.000 0.827 94 S HN 0.236 nan 8.310 nan 0.000 0.481 95 V N -1.959 118.010 119.914 0.090 0.000 3.392 95 V HA 0.536 4.653 4.120 -0.005 0.000 0.294 95 V C -0.070 176.130 176.094 0.176 0.000 1.561 95 V CA -0.520 61.848 62.300 0.114 0.000 1.056 95 V CB 0.284 32.173 31.823 0.110 0.000 0.882 95 V HN 0.228 nan 8.190 nan 0.000 0.440 96 V N 3.925 123.932 119.914 0.154 0.000 2.353 96 V HA 0.411 4.528 4.120 -0.005 0.000 0.264 96 V C -2.241 173.894 176.094 0.068 0.000 1.049 96 V CA -1.359 61.011 62.300 0.116 0.000 0.896 96 V CB 0.702 32.504 31.823 -0.034 0.000 1.025 96 V HN 0.355 nan 8.190 nan 0.000 0.475 97 P HA 0.152 nan 4.420 nan 0.000 0.267 97 P C -1.785 175.532 177.300 0.029 0.000 1.209 97 P CA -1.275 61.869 63.100 0.074 0.000 0.763 97 P CB 0.332 32.094 31.700 0.102 0.000 0.816 98 P HA -0.203 nan 4.420 nan 0.000 0.219 98 P C 1.020 178.322 177.300 0.002 0.000 1.146 98 P CA 1.269 64.368 63.100 -0.002 0.000 0.808 98 P CB -0.205 31.496 31.700 0.002 0.000 0.779 99 A N -0.209 122.621 122.820 0.017 0.000 2.125 99 A HA -0.126 4.191 4.320 -0.005 0.000 0.219 99 A C 2.176 179.774 177.584 0.023 0.000 1.156 99 A CA 1.815 53.864 52.037 0.019 0.000 0.671 99 A CB -1.791 17.224 19.000 0.025 0.000 0.794 99 A HN 0.188 nan 8.150 nan 0.000 0.459 100 T N 0.286 114.856 114.554 0.027 0.000 2.778 100 T HA -0.197 4.150 4.350 -0.005 0.000 0.269 100 T C 1.080 175.785 174.700 0.009 0.000 1.050 100 T CA 1.409 63.531 62.100 0.036 0.000 1.137 100 T CB -0.464 68.396 68.868 -0.014 0.000 0.860 100 T HN 0.725 nan 8.240 nan 0.000 0.468 101 N N 0.860 119.554 118.700 -0.009 0.000 2.714 101 N HA -0.164 4.573 4.740 -0.005 0.000 0.253 101 N C -0.726 174.777 175.510 -0.011 0.000 1.024 101 N CA 0.407 53.453 53.050 -0.007 0.000 0.726 101 N CB -0.686 37.803 38.487 0.003 0.000 0.908 101 N HN 0.220 nan 8.380 nan 0.000 0.542 102 R N 0.386 120.869 120.500 -0.029 0.000 2.628 102 R HA 0.612 4.950 4.340 -0.005 0.000 0.288 102 R C -2.393 173.881 176.300 -0.043 0.000 0.980 102 R CA -1.926 54.156 56.100 -0.029 0.000 0.891 102 R CB 1.043 31.324 30.300 -0.030 0.000 1.188 102 R HN 0.034 nan 8.270 nan 0.000 0.450 103 P HA 0.040 nan 4.420 nan 0.000 0.266 103 P C -0.909 176.354 177.300 -0.062 0.000 1.195 103 P CA -0.278 62.795 63.100 -0.046 0.000 0.768 103 P CB 0.585 32.255 31.700 -0.049 0.000 0.838 104 V N 1.004 120.877 119.914 -0.069 0.000 2.656 104 V HA 0.541 4.658 4.120 -0.005 0.000 0.307 104 V C -0.623 175.418 176.094 -0.089 0.000 1.051 104 V CA -0.900 61.347 62.300 -0.087 0.000 0.893 104 V CB 2.146 33.909 31.823 -0.100 0.000 0.999 104 V HN 0.169 nan 8.190 nan 0.000 0.426 105 V N 6.425 126.276 119.914 -0.105 0.000 2.350 105 V HA 0.423 4.540 4.120 -0.005 0.000 0.276 105 V C 0.182 176.200 176.094 -0.126 0.000 1.028 105 V CA -0.395 61.843 62.300 -0.104 0.000 0.860 105 V CB 1.242 33.003 31.823 -0.104 0.000 0.990 105 V HN 0.829 nan 8.190 nan 0.000 0.453 106 L N 5.016 126.172 121.223 -0.112 0.000 2.276 106 L HA 0.495 4.832 4.340 -0.005 0.000 0.286 106 L C 0.619 177.405 176.870 -0.141 0.000 1.061 106 L CA -0.637 54.128 54.840 -0.125 0.000 0.807 106 L CB 1.107 43.107 42.059 -0.098 0.000 1.177 106 L HN 0.628 nan 8.230 nan 0.000 0.429 107 R N 3.650 124.045 120.500 -0.175 0.000 2.458 107 R HA 0.182 4.519 4.340 -0.005 0.000 0.303 107 R C 0.108 176.272 176.300 -0.226 0.000 1.013 107 R CA 0.580 56.538 56.100 -0.235 0.000 1.026 107 R CB 0.698 30.812 30.300 -0.310 0.000 0.948 107 R HN 0.678 nan 8.270 nan 0.000 0.417 108 A N 3.337 126.030 122.820 -0.212 0.000 2.589 108 A HA 0.271 4.588 4.320 -0.005 0.000 0.283 108 A C -0.439 177.050 177.584 -0.158 0.000 1.187 108 A CA 0.137 52.081 52.037 -0.156 0.000 0.957 108 A CB -0.072 18.864 19.000 -0.107 0.000 1.175 108 A HN 0.790 nan 8.150 nan 0.000 0.532 109 S N -1.738 113.816 115.700 -0.244 0.000 2.632 109 S HA 0.942 5.409 4.470 -0.005 0.000 0.289 109 S C -0.011 174.441 174.600 -0.246 0.000 1.115 109 S CA -0.150 57.940 58.200 -0.184 0.000 0.889 109 S CB 1.947 65.073 63.200 -0.123 0.000 1.116 109 S HN 1.543 nan 8.310 nan 0.000 0.486 110 G N -0.537 108.248 108.800 -0.026 0.000 2.356 110 G HA2 0.632 4.589 3.960 -0.005 0.000 0.281 110 G HA3 0.632 4.589 3.960 -0.005 0.000 0.281 110 G C 0.058 175.035 174.900 0.129 0.000 1.246 110 G CA 0.259 45.453 45.100 0.157 0.000 0.889 110 G HN 2.124 nan 8.290 nan 0.000 0.486 111 A N -1.082 121.822 122.820 0.141 0.000 3.021 111 A HA -0.125 4.192 4.320 -0.005 0.000 0.257 111 A C 0.579 178.194 177.584 0.051 0.000 1.277 111 A CA 2.032 54.113 52.037 0.073 0.000 1.012 111 A CB -2.528 16.484 19.000 0.020 0.000 1.147 111 A HN 2.444 nan 8.150 nan 0.000 0.861 112 N N 0.163 118.920 118.700 0.095 0.000 2.518 112 N HA 0.814 5.551 4.740 -0.005 0.000 0.284 112 N C -0.253 175.338 175.510 0.136 0.000 1.230 112 N CA 0.151 53.235 53.050 0.057 0.000 0.941 112 N CB 1.458 39.938 38.487 -0.010 0.000 1.219 112 N HN 1.337 nan 8.380 nan 0.000 0.560 113 S N -2.180 113.601 115.700 0.135 0.000 2.615 113 S HA 0.312 4.779 4.470 -0.005 0.000 0.269 113 S C 0.866 175.585 174.600 0.200 0.000 1.161 113 S CA -0.742 57.575 58.200 0.195 0.000 0.817 113 S CB -0.039 63.224 63.200 0.105 0.000 1.131 113 S HN 0.649 nan 8.310 nan 0.000 0.467 114 I N -0.705 119.972 120.570 0.177 0.000 2.850 114 I HA 0.081 4.248 4.170 -0.005 0.000 0.266 114 I C 1.213 177.376 176.117 0.077 0.000 1.257 114 I CA 1.008 62.387 61.300 0.132 0.000 1.465 114 I CB -0.633 37.395 38.000 0.046 0.000 1.091 114 I HN 0.540 nan 8.210 nan 0.000 0.467 115 L N 0.999 122.259 121.223 0.061 0.000 2.591 115 L HA 0.418 4.755 4.340 -0.005 0.000 0.228 115 L C 1.062 177.957 176.870 0.042 0.000 1.133 115 L CA 0.023 54.889 54.840 0.042 0.000 0.880 115 L CB -0.437 41.642 42.059 0.032 0.000 1.033 115 L HN 0.445 nan 8.230 nan 0.000 0.450 116 A N -0.453 122.396 122.820 0.049 0.000 2.525 116 A HA 0.486 4.803 4.320 -0.005 0.000 0.291 116 A C -0.933 176.673 177.584 0.037 0.000 1.268 116 A CA -0.509 51.551 52.037 0.039 0.000 0.712 116 A CB 0.727 19.746 19.000 0.031 0.000 1.320 116 A HN 0.013 nan 8.150 nan 0.000 0.456 117 E N -0.246 119.978 120.200 0.040 0.000 2.480 117 E HA 0.119 4.467 4.350 -0.005 0.000 0.258 117 E C 0.476 177.057 176.600 -0.030 0.000 0.984 117 E CA 0.046 56.470 56.400 0.040 0.000 0.930 117 E CB 0.430 30.217 29.700 0.145 0.000 0.936 117 E HN 0.564 nan 8.360 nan 0.000 0.466 118 L N 3.994 125.168 121.223 -0.082 0.000 2.093 118 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 118 L C 1.940 178.526 176.870 -0.473 0.000 1.085 118 L CA 2.146 56.873 54.840 -0.188 0.000 0.755 118 L CB -0.458 41.519 42.059 -0.137 0.000 0.904 118 L HN 0.724 nan 8.230 nan 0.000 0.435 119 S N -1.557 113.783 115.700 -0.599 0.000 2.561 119 S HA -0.047 4.420 4.470 -0.005 0.000 0.225 119 S C 1.287 175.677 174.600 -0.350 0.000 0.977 119 S CA 0.212 57.801 58.200 -1.018 0.000 0.926 119 S CB -0.867 61.928 63.200 -0.676 0.000 0.769 119 S HN 0.457 nan 8.310 nan 0.000 0.533 120 N N 3.120 121.666 118.700 -0.257 0.000 3.127 120 N HA 0.099 4.836 4.740 -0.005 0.000 0.317 120 N C -0.623 174.733 175.510 -0.256 0.000 1.242 120 N CA 0.200 52.965 53.050 -0.476 0.000 1.203 120 N CB -0.519 37.638 38.487 -0.551 0.000 1.462 120 N HN 0.595 nan 8.380 nan 0.000 0.546 121 E N -0.150 119.984 120.200 -0.111 0.000 2.222 121 E HA 0.659 5.006 4.350 -0.005 0.000 0.272 121 E C -0.775 175.814 176.600 -0.019 0.000 0.982 121 E CA -0.898 55.502 56.400 0.000 0.000 0.842 121 E CB 1.530 31.312 29.700 0.138 0.000 1.144 121 E HN 0.391 nan 8.360 nan 0.000 0.397 122 A N 1.591 124.403 122.820 -0.012 0.000 2.435 122 A HA 0.510 4.827 4.320 -0.005 0.000 0.296 122 A C -0.687 176.886 177.584 -0.018 0.000 1.147 122 A CA -0.686 51.340 52.037 -0.018 0.000 0.775 122 A CB 1.129 20.114 19.000 -0.025 0.000 1.340 122 A HN 0.383 nan 8.150 nan 0.000 0.427 123 V N 1.007 120.907 119.914 -0.024 0.000 2.529 123 V HA 0.305 4.422 4.120 -0.005 0.000 0.292 123 V C 1.247 177.320 176.094 -0.035 0.000 1.028 123 V CA 1.090 63.368 62.300 -0.035 0.000 1.074 123 V CB 0.846 32.650 31.823 -0.032 0.000 0.958 123 V HN 1.147 nan 8.190 nan 0.000 0.481 124 A N 5.856 128.644 122.820 -0.053 0.000 2.390 124 A HA 0.589 4.906 4.320 -0.005 0.000 0.232 124 A C 0.089 177.648 177.584 -0.042 0.000 1.233 124 A CA 0.145 52.155 52.037 -0.044 0.000 0.907 124 A CB -0.044 18.919 19.000 -0.060 0.000 0.967 124 A HN 0.902 nan 8.150 nan 0.000 0.512 125 L N -3.101 118.094 121.223 -0.046 0.000 2.506 125 L HA 0.699 5.037 4.340 -0.005 0.000 0.257 125 L C -0.372 176.478 176.870 -0.033 0.000 0.964 125 L CA -0.929 53.889 54.840 -0.037 0.000 0.836 125 L CB 0.928 42.961 42.059 -0.044 0.000 1.384 125 L HN 0.076 nan 8.230 nan 0.000 0.410 126 S N 1.424 117.109 115.700 -0.024 0.000 2.592 126 S HA 0.388 4.855 4.470 -0.005 0.000 0.271 126 S C 1.023 175.610 174.600 -0.022 0.000 1.326 126 S CA -0.215 57.972 58.200 -0.021 0.000 1.024 126 S CB 0.928 64.119 63.200 -0.015 0.000 0.921 126 S HN 0.898 nan 8.310 nan 0.000 0.527 127 M N 1.445 121.033 119.600 -0.021 0.000 2.213 127 M HA -0.053 4.424 4.480 -0.005 0.000 0.263 127 M C 1.441 177.731 176.300 -0.016 0.000 1.062 127 M CA 1.693 56.981 55.300 -0.020 0.000 1.105 127 M CB -1.309 31.281 32.600 -0.017 0.000 1.385 127 M HN 0.973 nan 8.290 nan 0.000 0.417 128 D N -0.221 120.171 120.400 -0.013 0.000 2.154 128 D HA -0.257 4.380 4.640 -0.005 0.000 0.190 128 D C 1.598 177.891 176.300 -0.012 0.000 1.003 128 D CA 2.082 56.076 54.000 -0.011 0.000 0.849 128 D CB -0.227 40.568 40.800 -0.009 0.000 0.942 128 D HN 0.503 nan 8.370 nan 0.000 0.446 129 D N -1.344 119.047 120.400 -0.015 0.000 2.213 129 D HA 0.114 4.751 4.640 -0.005 0.000 0.205 129 D C 1.913 178.201 176.300 -0.020 0.000 0.961 129 D CA 1.107 55.097 54.000 -0.016 0.000 0.853 129 D CB -0.279 40.511 40.800 -0.017 0.000 0.967 129 D HN 0.264 nan 8.370 nan 0.000 0.496 130 A N 0.012 122.818 122.820 -0.025 0.000 1.883 130 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 130 A C 2.463 180.034 177.584 -0.021 0.000 1.186 130 A CA 1.607 53.627 52.037 -0.029 0.000 0.624 130 A CB -0.913 18.067 19.000 -0.032 0.000 0.822 130 A HN 0.175 nan 8.150 nan 0.000 0.444 131 V N 0.072 119.976 119.914 -0.015 0.000 2.287 131 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 131 V C 2.662 178.751 176.094 -0.008 0.000 1.053 131 V CA 2.374 64.669 62.300 -0.009 0.000 1.027 131 V CB -0.820 31.000 31.823 -0.006 0.000 0.646 131 V HN 0.686 nan 8.190 nan 0.000 0.447 132 R N -0.215 120.279 120.500 -0.010 0.000 2.105 132 R HA -0.134 4.203 4.340 -0.005 0.000 0.239 132 R C 1.956 178.250 176.300 -0.010 0.000 1.135 132 R CA 1.553 57.649 56.100 -0.008 0.000 0.967 132 R CB -0.216 30.079 30.300 -0.008 0.000 0.861 132 R HN 0.473 nan 8.270 nan 0.000 0.442 133 L N 0.727 121.941 121.223 -0.015 0.000 2.591 133 L HA 0.054 4.391 4.340 -0.005 0.000 0.228 133 L C 0.264 177.123 176.870 -0.020 0.000 1.133 133 L CA -0.052 54.776 54.840 -0.019 0.000 0.880 133 L CB -0.294 41.749 42.059 -0.026 0.000 1.033 133 L HN 0.326 nan 8.230 nan 0.000 0.450 134 N N 0.412 119.104 118.700 -0.014 0.000 2.727 134 N HA -0.181 4.557 4.740 -0.005 0.000 0.251 134 N C -0.211 175.288 175.510 -0.019 0.000 1.040 134 N CA 0.577 53.621 53.050 -0.011 0.000 0.712 134 N CB -0.912 37.571 38.487 -0.007 0.000 0.912 134 N HN 0.226 nan 8.380 nan 0.000 0.545 135 S N -0.544 115.141 115.700 -0.024 0.000 2.600 135 S HA 0.188 4.655 4.470 -0.005 0.000 0.265 135 S C 1.413 175.997 174.600 -0.026 0.000 1.325 135 S CA -0.178 58.001 58.200 -0.034 0.000 1.002 135 S CB 1.343 64.519 63.200 -0.041 0.000 0.921 135 S HN 0.505 nan 8.310 nan 0.000 0.554 136 C N 0.789 120.068 119.300 -0.034 0.000 2.791 136 C HA 0.646 5.104 4.460 -0.005 0.000 0.288 136 C C 1.165 176.141 174.990 -0.023 0.000 1.271 136 C CA 0.166 59.168 59.018 -0.025 0.000 1.726 136 C CB -1.183 26.536 27.740 -0.035 0.000 2.145 136 C HN 0.910 nan 8.230 nan 0.000 0.572 137 A N -0.009 122.789 122.820 -0.036 0.000 2.599 137 A HA 0.706 5.023 4.320 -0.005 0.000 0.290 137 A C -1.171 176.383 177.584 -0.049 0.000 1.101 137 A CA -0.190 51.827 52.037 -0.033 0.000 0.674 137 A CB 0.745 19.729 19.000 -0.027 0.000 1.277 137 A HN 0.599 nan 8.150 nan 0.000 0.419 138 V N -2.173 117.713 119.914 -0.048 0.000 2.769 138 V HA 0.988 5.105 4.120 -0.005 0.000 0.312 138 V C -0.007 176.045 176.094 -0.071 0.000 1.061 138 V CA -0.278 61.984 62.300 -0.064 0.000 0.931 138 V CB 1.140 32.928 31.823 -0.058 0.000 1.010 138 V HN 2.208 nan 8.190 nan 0.000 0.433 139 A N 2.633 125.396 122.820 -0.095 0.000 2.386 139 A HA 1.066 5.383 4.320 -0.005 0.000 0.311 139 A C -0.168 177.343 177.584 -0.122 0.000 1.068 139 A CA -0.183 51.794 52.037 -0.101 0.000 0.743 139 A CB 1.682 20.616 19.000 -0.110 0.000 1.258 139 A HN 2.416 nan 8.150 nan 0.000 0.429 140 A N 1.342 124.098 122.820 -0.107 0.000 2.539 140 A HA 0.717 5.034 4.320 -0.005 0.000 0.296 140 A C -1.126 176.388 177.584 -0.116 0.000 1.073 140 A CA -0.642 51.326 52.037 -0.114 0.000 0.700 140 A CB 1.191 20.139 19.000 -0.087 0.000 1.296 140 A HN 0.723 nan 8.150 nan 0.000 0.405 141 Q N 0.478 120.199 119.800 -0.132 0.000 2.261 141 Q HA 0.415 4.752 4.340 -0.005 0.000 0.252 141 Q C -0.562 175.284 176.000 -0.258 0.000 0.915 141 Q CA -0.295 55.355 55.803 -0.256 0.000 0.915 141 Q CB 1.957 30.438 28.738 -0.428 0.000 1.204 141 Q HN 0.630 nan 8.270 nan 0.000 0.421 142 V N 3.733 123.478 119.914 -0.282 0.000 2.483 142 V HA 0.343 4.460 4.120 -0.005 0.000 0.295 142 V C -1.468 174.480 176.094 -0.244 0.000 1.035 142 V CA -0.469 61.734 62.300 -0.160 0.000 0.896 142 V CB 0.883 32.667 31.823 -0.065 0.000 0.986 142 V HN 0.710 nan 8.190 nan 0.000 0.447 143 Y N 6.573 126.933 120.300 0.098 0.000 2.638 143 Y HA 0.471 5.018 4.550 -0.005 0.000 0.367 143 Y C 0.413 176.399 175.900 0.143 0.000 1.001 143 Y CA -1.011 57.170 58.100 0.135 0.000 1.133 143 Y CB 0.437 38.969 38.460 0.120 0.000 1.199 143 Y HN 0.386 nan 8.280 nan 0.000 0.642 144 I N 1.311 122.028 120.570 0.245 0.000 2.752 144 I HA 0.019 4.186 4.170 -0.005 0.000 0.289 144 I C 1.444 177.739 176.117 0.297 0.000 1.197 144 I CA 1.102 62.521 61.300 0.199 0.000 1.432 144 I CB -0.041 37.990 38.000 0.051 0.000 1.359 144 I HN 0.841 nan 8.210 nan 0.000 0.571 145 G N 4.505 113.428 108.800 0.205 0.000 2.199 145 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.254 145 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.254 145 G C 0.505 175.466 174.900 0.102 0.000 0.982 145 G CA 0.345 45.540 45.100 0.158 0.000 0.632 145 G HN 0.591 nan 8.290 nan 0.000 0.529 146 S N -0.768 115.011 115.700 0.132 0.000 2.730 146 S HA 0.502 4.969 4.470 -0.005 0.000 0.284 146 S C 1.210 175.811 174.600 0.001 0.000 1.153 146 S CA 0.257 58.496 58.200 0.065 0.000 0.995 146 S CB 1.830 65.080 63.200 0.083 0.000 1.058 146 S HN 0.397 nan 8.310 nan 0.000 0.552 147 E N -0.240 119.909 120.200 -0.084 0.000 2.118 147 E HA -0.191 4.156 4.350 -0.005 0.000 0.195 147 E C -0.172 176.203 176.600 -0.375 0.000 0.992 147 E CA 1.527 57.771 56.400 -0.261 0.000 0.804 147 E CB -0.047 29.425 29.700 -0.381 0.000 0.741 147 E HN 0.688 nan 8.360 nan 0.000 0.458 148 Y N 0.453 120.755 120.300 0.004 0.000 2.801 148 Y HA 0.177 4.724 4.550 -0.005 0.000 0.318 148 Y C 1.392 177.354 175.900 0.103 0.000 1.073 148 Y CA -0.250 57.875 58.100 0.042 0.000 1.360 148 Y CB 0.107 38.568 38.460 0.003 0.000 1.220 148 Y HN 0.116 nan 8.280 nan 0.000 0.536 149 E N 0.322 120.641 120.200 0.200 0.000 2.065 149 E HA -0.384 3.963 4.350 -0.005 0.000 0.201 149 E C 1.719 178.442 176.600 0.205 0.000 1.016 149 E CA 2.173 58.699 56.400 0.210 0.000 0.818 149 E CB -0.054 29.740 29.700 0.157 0.000 0.749 149 E HN 0.704 nan 8.360 nan 0.000 0.453 150 H N -0.002 119.130 119.070 0.103 0.000 2.290 150 H HA -0.171 4.382 4.556 -0.005 0.000 0.298 150 H C 2.161 177.548 175.328 0.099 0.000 1.087 150 H CA 2.446 58.544 56.048 0.083 0.000 1.291 150 H CB -0.228 29.572 29.762 0.063 0.000 1.369 150 H HN 0.120 nan 8.280 nan 0.000 0.492 151 Q N 0.335 120.225 119.800 0.150 0.000 2.124 151 Q HA -0.125 4.212 4.340 -0.005 0.000 0.202 151 Q C 2.558 178.585 176.000 0.045 0.000 0.977 151 Q CA 1.949 57.796 55.803 0.073 0.000 0.850 151 Q CB -0.533 28.300 28.738 0.159 0.000 0.901 151 Q HN 0.590 nan 8.270 nan 0.000 0.429 152 S N -0.949 114.823 115.700 0.120 0.000 2.402 152 S HA -0.086 4.381 4.470 -0.005 0.000 0.229 152 S C 1.930 176.550 174.600 0.033 0.000 1.021 152 S CA 1.077 59.350 58.200 0.121 0.000 0.974 152 S CB -0.476 62.884 63.200 0.267 0.000 0.800 152 S HN 0.459 nan 8.310 nan 0.000 0.484 153 I N 1.509 122.079 120.570 -0.001 0.000 2.286 153 I HA -0.083 4.084 4.170 -0.005 0.000 0.245 153 I C 2.623 178.693 176.117 -0.079 0.000 1.104 153 I CA 1.001 62.276 61.300 -0.041 0.000 1.397 153 I CB -0.288 37.687 38.000 -0.042 0.000 1.072 153 I HN 0.233 nan 8.210 nan 0.000 0.417 154 K N 0.866 121.184 120.400 -0.137 0.000 2.113 154 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 154 K C 1.856 178.418 176.600 -0.063 0.000 1.047 154 K CA 1.520 57.734 56.287 -0.122 0.000 0.928 154 K CB -0.316 32.087 32.500 -0.162 0.000 0.716 154 K HN 0.302 nan 8.250 nan 0.000 0.446 155 N N 1.024 119.698 118.700 -0.043 0.000 2.084 155 N HA -0.137 4.600 4.740 -0.005 0.000 0.190 155 N C 1.728 177.216 175.510 -0.036 0.000 1.030 155 N CA 1.036 54.067 53.050 -0.031 0.000 0.849 155 N CB -0.225 38.253 38.487 -0.016 0.000 1.012 155 N HN 0.081 nan 8.380 nan 0.000 0.423 156 I N 1.335 121.882 120.570 -0.038 0.000 2.127 156 I HA -0.202 3.966 4.170 -0.005 0.000 0.241 156 I C 2.248 178.343 176.117 -0.036 0.000 1.075 156 I CA 0.820 62.097 61.300 -0.039 0.000 1.334 156 I CB -1.091 36.886 38.000 -0.038 0.000 1.040 156 I HN 0.073 nan 8.210 nan 0.000 0.405 157 I N 0.414 120.961 120.570 -0.039 0.000 2.151 157 I HA -0.377 3.790 4.170 -0.005 0.000 0.243 157 I C 2.772 178.871 176.117 -0.030 0.000 1.080 157 I CA 1.641 62.920 61.300 -0.034 0.000 1.339 157 I CB -0.357 37.618 38.000 -0.041 0.000 1.039 157 I HN 0.371 nan 8.210 nan 0.000 0.409 158 Q N 0.794 120.575 119.800 -0.031 0.000 2.079 158 Q HA -0.195 4.142 4.340 -0.005 0.000 0.200 158 Q C 2.360 178.345 176.000 -0.025 0.000 0.974 158 Q CA 1.479 57.266 55.803 -0.026 0.000 0.840 158 Q CB 0.009 28.731 28.738 -0.026 0.000 0.898 158 Q HN 0.512 nan 8.270 nan 0.000 0.430 159 L N -0.266 120.940 121.223 -0.029 0.000 2.027 159 L HA -0.162 4.175 4.340 -0.005 0.000 0.206 159 L C 2.442 179.297 176.870 -0.025 0.000 1.074 159 L CA 0.719 55.541 54.840 -0.029 0.000 0.745 159 L CB -0.438 41.599 42.059 -0.037 0.000 0.898 159 L HN 0.111 nan 8.230 nan 0.000 0.433 160 V N -0.100 119.799 119.914 -0.024 0.000 2.324 160 V HA -0.334 3.783 4.120 -0.005 0.000 0.250 160 V C 2.175 178.259 176.094 -0.016 0.000 1.060 160 V CA 1.992 64.280 62.300 -0.020 0.000 1.042 160 V CB -0.599 31.212 31.823 -0.020 0.000 0.650 160 V HN 0.444 nan 8.190 nan 0.000 0.450 161 D N 0.406 120.796 120.400 -0.017 0.000 2.116 161 D HA -0.170 4.467 4.640 -0.005 0.000 0.193 161 D C 2.190 178.483 176.300 -0.012 0.000 0.998 161 D CA 1.928 55.920 54.000 -0.013 0.000 0.836 161 D CB -0.331 40.461 40.800 -0.013 0.000 0.951 161 D HN 0.477 nan 8.370 nan 0.000 0.449 162 A N 0.419 123.231 122.820 -0.014 0.000 1.930 162 A HA 0.100 4.417 4.320 -0.005 0.000 0.215 162 A C 2.355 179.932 177.584 -0.012 0.000 1.176 162 A CA 1.759 53.788 52.037 -0.013 0.000 0.632 162 A CB -0.873 18.118 19.000 -0.015 0.000 0.819 162 A HN 0.291 nan 8.150 nan 0.000 0.445 163 G N -0.628 108.164 108.800 -0.014 0.000 2.418 163 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.217 163 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.217 163 G C 1.450 176.345 174.900 -0.008 0.000 1.158 163 G CA 1.277 46.370 45.100 -0.012 0.000 0.771 163 G HN 0.321 nan 8.290 nan 0.000 0.545 164 M N 0.648 120.243 119.600 -0.008 0.000 2.279 164 M HA 0.024 4.502 4.480 -0.005 0.000 0.264 164 M C 2.249 178.547 176.300 -0.003 0.000 1.062 164 M CA 0.898 56.194 55.300 -0.006 0.000 1.099 164 M CB -0.719 31.877 32.600 -0.007 0.000 1.394 164 M HN 0.245 nan 8.290 nan 0.000 0.426 165 K N -0.869 119.529 120.400 -0.004 0.000 2.362 165 K HA -0.029 4.288 4.320 -0.005 0.000 0.200 165 K C 1.530 178.131 176.600 0.001 0.000 1.046 165 K CA 0.754 57.040 56.287 -0.002 0.000 0.952 165 K CB 0.309 32.807 32.500 -0.004 0.000 0.753 165 K HN 0.173 nan 8.250 nan 0.000 0.466 166 V N -0.967 118.948 119.914 0.002 0.000 3.392 166 V HA 0.127 4.244 4.120 -0.005 0.000 0.285 166 V C 0.638 176.738 176.094 0.011 0.000 1.582 166 V CA 0.578 62.881 62.300 0.005 0.000 1.034 166 V CB 1.181 33.004 31.823 0.000 0.000 0.846 166 V HN 0.464 nan 8.190 nan 0.000 0.431 167 G N 1.285 110.090 108.800 0.010 0.000 2.143 167 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.249 167 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.249 167 G C -0.025 174.879 174.900 0.007 0.000 0.981 167 G CA 0.535 45.643 45.100 0.014 0.000 0.665 167 G HN 0.429 nan 8.290 nan 0.000 0.528 168 M N 1.736 121.337 119.600 0.001 0.000 2.080 168 M HA 0.614 5.091 4.480 -0.005 0.000 0.350 168 M C -2.331 173.966 176.300 -0.005 0.000 1.173 168 M CA -2.756 52.542 55.300 -0.003 0.000 1.052 168 M CB 1.156 33.751 32.600 -0.008 0.000 1.577 168 M HN -0.059 nan 8.290 nan 0.000 0.455 169 P HA 0.253 nan 4.420 nan 0.000 0.271 169 P C -1.101 176.197 177.300 -0.003 0.000 1.218 169 P CA -0.257 62.846 63.100 0.006 0.000 0.780 169 P CB 0.609 32.326 31.700 0.028 0.000 0.901 170 T N 2.942 117.493 114.554 -0.006 0.000 2.824 170 T HA 0.545 4.892 4.350 -0.005 0.000 0.280 170 T C -0.150 174.543 174.700 -0.012 0.000 0.995 170 T CA -0.419 61.671 62.100 -0.017 0.000 1.009 170 T CB 0.588 69.442 68.868 -0.024 0.000 0.955 170 T HN 0.350 nan 8.240 nan 0.000 0.452 171 M N 3.414 123.000 119.600 -0.023 0.000 2.149 171 M HA 0.686 5.163 4.480 -0.005 0.000 0.342 171 M C -0.692 175.581 176.300 -0.044 0.000 1.068 171 M CA -0.712 54.575 55.300 -0.022 0.000 0.991 171 M CB 0.623 33.209 32.600 -0.024 0.000 1.596 171 M HN 0.675 nan 8.290 nan 0.000 0.439 172 A N 5.085 127.880 122.820 -0.043 0.000 2.290 172 A HA 0.676 4.993 4.320 -0.005 0.000 0.310 172 A C -0.966 176.577 177.584 -0.068 0.000 1.202 172 A CA -0.633 51.369 52.037 -0.058 0.000 0.837 172 A CB 0.771 19.741 19.000 -0.050 0.000 1.139 172 A HN 0.672 nan 8.150 nan 0.000 0.509 173 V N 2.727 122.587 119.914 -0.091 0.000 2.384 173 V HA 0.376 4.494 4.120 -0.005 0.000 0.287 173 V C 0.691 176.723 176.094 -0.102 0.000 1.020 173 V CA -0.211 62.029 62.300 -0.100 0.000 0.850 173 V CB 1.528 33.288 31.823 -0.105 0.000 0.987 173 V HN 0.990 nan 8.190 nan 0.000 0.436 174 T N 1.834 116.364 114.554 -0.040 0.000 2.848 174 T HA 0.449 4.796 4.350 -0.005 0.000 0.283 174 T C 0.558 175.358 174.700 0.167 0.000 0.919 174 T CA -0.152 61.990 62.100 0.070 0.000 1.071 174 T CB 0.278 69.276 68.868 0.218 0.000 0.912 174 T HN 0.852 nan 8.240 nan 0.000 0.570 175 G N 2.376 111.149 108.800 -0.046 0.000 2.507 175 G HA2 0.558 4.515 3.960 -0.005 0.000 0.271 175 G HA3 0.558 4.515 3.960 -0.005 0.000 0.271 175 G C -0.393 174.682 174.900 0.292 0.000 1.189 175 G CA -0.715 44.404 45.100 0.032 0.000 0.859 175 G HN 0.768 nan 8.290 nan 0.000 0.542 182 R N 4.345 124.700 120.500 -0.242 0.000 4.231 182 R HA 0.356 4.694 4.340 -0.005 0.000 0.250 182 R C -0.281 175.989 176.300 -0.051 0.000 1.600 182 R CA -0.350 55.618 56.100 -0.220 0.000 1.523 182 R CB -0.016 30.281 30.300 -0.006 0.000 1.422 182 R HN 0.830 nan 8.270 nan 0.000 0.759 183 D N -1.321 119.011 120.400 -0.113 0.000 2.592 183 D HA -0.035 4.602 4.640 -0.005 0.000 0.259 183 D C 0.683 177.056 176.300 0.123 0.000 1.144 183 D CA -0.716 53.308 54.000 0.039 0.000 1.080 183 D CB 0.679 41.486 40.800 0.011 0.000 1.225 183 D HN -0.080 nan 8.370 nan 0.000 0.619 184 Q N 0.151 120.034 119.800 0.138 0.000 2.079 184 Q HA -0.181 4.156 4.340 -0.005 0.000 0.200 184 Q C 2.033 178.097 176.000 0.107 0.000 0.974 184 Q CA 1.591 57.491 55.803 0.161 0.000 0.840 184 Q CB -0.099 28.698 28.738 0.098 0.000 0.898 184 Q HN 0.692 nan 8.270 nan 0.000 0.430 185 R N -1.003 119.534 120.500 0.061 0.000 2.120 185 R HA -0.172 4.165 4.340 -0.005 0.000 0.234 185 R C 2.181 178.493 176.300 0.021 0.000 1.123 185 R CA 1.497 57.617 56.100 0.034 0.000 0.975 185 R CB -1.045 29.270 30.300 0.025 0.000 0.866 185 R HN 0.285 nan 8.270 nan 0.000 0.446 186 Y N 1.047 121.278 120.300 -0.115 0.000 2.184 186 Y HA -0.081 4.466 4.550 -0.005 0.000 0.290 186 Y C 1.602 177.411 175.900 -0.153 0.000 1.129 186 Y CA 1.291 59.269 58.100 -0.202 0.000 1.144 186 Y CB -0.197 38.031 38.460 -0.386 0.000 0.995 186 Y HN -0.084 nan 8.280 nan 0.000 0.513 187 F N -0.310 119.628 119.950 -0.019 0.000 2.234 187 F HA -0.124 4.400 4.527 -0.006 0.000 0.299 187 F C 2.705 178.423 175.800 -0.138 0.000 1.087 187 F CA 1.391 59.335 58.000 -0.093 0.000 1.340 187 F CB -1.146 37.911 39.000 0.094 0.000 1.031 187 F HN -0.022 nan 8.300 nan 0.000 0.500 188 S N 0.368 116.107 115.700 0.064 0.000 2.359 188 S HA -0.197 4.270 4.470 -0.005 0.000 0.224 188 S C 2.095 176.656 174.600 -0.065 0.000 1.035 188 S CA 1.281 59.474 58.200 -0.011 0.000 1.018 188 S CB -0.651 62.542 63.200 -0.012 0.000 0.876 188 S HN 0.296 nan 8.310 nan 0.000 0.448 189 L N 1.718 122.869 121.223 -0.119 0.000 1.970 189 L HA -0.093 4.244 4.340 -0.005 0.000 0.212 189 L C 2.348 179.122 176.870 -0.161 0.000 1.071 189 L CA 2.255 57.011 54.840 -0.141 0.000 0.751 189 L CB -1.045 40.911 42.059 -0.170 0.000 0.889 189 L HN 0.253 nan 8.230 nan 0.000 0.432 190 A N -1.321 121.339 122.820 -0.267 0.000 1.898 190 A HA -0.196 4.121 4.320 -0.005 0.000 0.216 190 A C 2.335 179.869 177.584 -0.082 0.000 1.181 190 A CA 2.356 54.271 52.037 -0.203 0.000 0.620 190 A CB -1.379 17.445 19.000 -0.293 0.000 0.819 190 A HN 0.650 nan 8.150 nan 0.000 0.442 191 T N -1.973 112.552 114.554 -0.048 0.000 2.777 191 T HA -0.159 4.188 4.350 -0.005 0.000 0.266 191 T C 1.981 176.651 174.700 -0.049 0.000 1.040 191 T CA 1.500 63.578 62.100 -0.037 0.000 1.141 191 T CB -0.258 68.589 68.868 -0.035 0.000 0.868 191 T HN 0.377 nan 8.240 nan 0.000 0.444 192 R N 1.449 121.917 120.500 -0.054 0.000 2.066 192 R HA 0.204 4.541 4.340 -0.005 0.000 0.232 192 R C 2.389 178.663 176.300 -0.043 0.000 1.131 192 R CA 1.229 57.299 56.100 -0.050 0.000 0.955 192 R CB -1.100 29.171 30.300 -0.049 0.000 0.851 192 R HN 0.541 nan 8.270 nan 0.000 0.432 193 I N 0.585 121.128 120.570 -0.045 0.000 2.118 193 I HA -0.338 3.829 4.170 -0.005 0.000 0.241 193 I C 2.289 178.386 176.117 -0.033 0.000 1.070 193 I CA 1.708 62.987 61.300 -0.035 0.000 1.327 193 I CB -0.575 37.405 38.000 -0.034 0.000 1.034 193 I HN 0.350 nan 8.210 nan 0.000 0.405 194 A N 0.505 123.303 122.820 -0.037 0.000 1.933 194 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 194 A C 2.492 180.056 177.584 -0.033 0.000 1.175 194 A CA 1.939 53.955 52.037 -0.035 0.000 0.628 194 A CB -0.716 18.261 19.000 -0.038 0.000 0.814 194 A HN 0.484 nan 8.150 nan 0.000 0.444 195 A N -0.598 122.200 122.820 -0.036 0.000 1.929 195 A HA -0.040 4.277 4.320 -0.005 0.000 0.216 195 A C 1.936 179.502 177.584 -0.030 0.000 1.176 195 A CA 1.774 53.789 52.037 -0.035 0.000 0.628 195 A CB -0.399 18.576 19.000 -0.042 0.000 0.816 195 A HN 0.533 nan 8.150 nan 0.000 0.444 196 E N -0.653 119.529 120.200 -0.029 0.000 2.110 196 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 196 E C 1.874 178.461 176.600 -0.021 0.000 0.988 196 E CA 1.355 57.741 56.400 -0.024 0.000 0.804 196 E CB -0.176 29.510 29.700 -0.023 0.000 0.745 196 E HN 0.409 nan 8.360 nan 0.000 0.458 197 M N -1.378 118.208 119.600 -0.022 0.000 2.374 197 M HA 0.109 4.586 4.480 -0.005 0.000 0.264 197 M C 1.500 177.787 176.300 -0.021 0.000 1.067 197 M CA 1.493 56.780 55.300 -0.021 0.000 1.103 197 M CB -0.132 32.453 32.600 -0.024 0.000 1.402 197 M HN 0.373 nan 8.290 nan 0.000 0.444 198 G N -0.878 107.908 108.800 -0.022 0.000 2.273 198 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.162 198 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.162 198 G C 0.236 175.124 174.900 -0.020 0.000 1.006 198 G CA -0.090 44.998 45.100 -0.020 0.000 0.704 198 G HN 0.732 nan 8.290 nan 0.000 0.487 199 A N 0.023 122.830 122.820 -0.023 0.000 2.477 199 A HA 0.612 4.929 4.320 -0.005 0.000 0.246 199 A C 1.190 178.765 177.584 -0.016 0.000 1.078 199 A CA 1.037 53.062 52.037 -0.021 0.000 0.770 199 A CB 0.445 19.430 19.000 -0.026 0.000 1.011 199 A HN 0.342 nan 8.150 nan 0.000 0.494 200 Q N 0.857 120.654 119.800 -0.005 0.000 2.302 200 Q HA 0.274 4.611 4.340 -0.005 0.000 0.202 200 Q C -0.245 175.762 176.000 0.011 0.000 0.936 200 Q CA 1.037 56.842 55.803 0.002 0.000 0.886 200 Q CB 0.145 28.893 28.738 0.018 0.000 0.986 200 Q HN 0.782 nan 8.270 nan 0.000 0.487 201 I N 0.543 121.130 120.570 0.029 0.000 2.608 201 I HA 0.326 4.493 4.170 -0.005 0.000 0.295 201 I C -0.896 175.232 176.117 0.018 0.000 1.049 201 I CA -0.991 60.343 61.300 0.057 0.000 1.063 201 I CB 2.109 40.196 38.000 0.146 0.000 1.248 201 I HN -0.097 nan 8.210 nan 0.000 0.424 202 I N 4.989 125.563 120.570 0.007 0.000 2.404 202 I HA 0.382 4.549 4.170 -0.005 0.000 0.293 202 I C -0.196 175.909 176.117 -0.020 0.000 0.992 202 I CA -0.641 60.648 61.300 -0.019 0.000 1.149 202 I CB 1.661 39.638 38.000 -0.038 0.000 1.315 202 I HN 0.567 nan 8.210 nan 0.000 0.446 203 K N 4.173 124.543 120.400 -0.050 0.000 2.274 203 K HA 0.603 4.920 4.320 -0.005 0.000 0.262 203 K C -0.732 175.779 176.600 -0.149 0.000 0.961 203 K CA -0.083 56.151 56.287 -0.088 0.000 0.833 203 K CB 1.893 34.331 32.500 -0.104 0.000 1.102 203 K HN 0.786 nan 8.250 nan 0.000 0.436 204 T N 1.844 116.282 114.554 -0.193 0.000 2.654 204 T HA 0.447 4.795 4.350 -0.005 0.000 0.289 204 T C -1.547 172.877 174.700 -0.459 0.000 1.062 204 T CA -0.489 61.425 62.100 -0.310 0.000 1.041 204 T CB 0.380 69.112 68.868 -0.227 0.000 1.417 204 T HN 0.389 nan 8.240 nan 0.000 0.510 205 Y N 0.378 120.409 120.300 -0.448 0.000 2.419 205 Y HA 0.558 5.105 4.550 -0.005 0.000 0.328 205 Y C -0.166 175.620 175.900 -0.189 0.000 1.162 205 Y CA -0.641 57.289 58.100 -0.283 0.000 1.174 205 Y CB 0.785 39.086 38.460 -0.265 0.000 1.228 205 Y HN 0.611 nan 8.280 nan 0.000 0.473 206 Y N 1.252 121.506 120.300 -0.075 0.000 2.397 206 Y HA 0.477 5.023 4.550 -0.006 0.000 0.335 206 Y C -0.785 175.092 175.900 -0.039 0.000 1.213 206 Y CA -0.465 57.453 58.100 -0.304 0.000 1.391 206 Y CB 0.567 38.769 38.460 -0.431 0.000 1.293 206 Y HN 0.331 nan 8.280 nan 0.000 0.557 207 V N 6.111 125.464 119.914 -0.935 0.000 2.656 207 V HA 0.176 4.293 4.120 -0.005 0.000 0.307 207 V C 0.473 176.103 176.094 -0.774 0.000 1.051 207 V CA -0.832 61.179 62.300 -0.483 0.000 0.893 207 V CB 1.896 33.730 31.823 0.019 0.000 0.999 207 V HN 0.853 nan 8.190 nan 0.000 0.426 208 E N 2.600 122.629 120.200 -0.285 0.000 2.097 208 E HA -0.166 4.181 4.350 -0.005 0.000 0.196 208 E C 0.479 177.048 176.600 -0.052 0.000 1.000 208 E CA 1.328 57.672 56.400 -0.093 0.000 0.804 208 E CB -0.005 29.704 29.700 0.015 0.000 0.740 208 E HN 0.773 nan 8.360 nan 0.000 0.454 209 K N -2.299 118.077 120.400 -0.040 0.000 2.482 209 K HA 0.583 4.900 4.320 -0.005 0.000 0.251 209 K C 0.471 177.093 176.600 0.037 0.000 0.936 209 K CA -0.252 56.046 56.287 0.019 0.000 0.791 209 K CB 2.217 34.737 32.500 0.034 0.000 1.213 209 K HN 0.017 nan 8.250 nan 0.000 0.428 210 G N 1.882 110.720 108.800 0.063 0.000 2.176 210 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.232 210 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.232 210 G C 0.335 175.283 174.900 0.079 0.000 0.986 210 G CA 0.161 45.298 45.100 0.062 0.000 0.643 210 G HN 0.660 nan 8.290 nan 0.000 0.522 211 F N 1.796 121.710 119.950 -0.059 0.000 2.192 211 F HA -0.048 4.477 4.527 -0.003 0.000 0.301 211 F C 2.392 178.195 175.800 0.005 0.000 1.079 211 F CA 2.537 60.505 58.000 -0.052 0.000 1.303 211 F CB 0.015 38.952 39.000 -0.104 0.000 1.024 211 F HN 0.438 nan 8.300 nan 0.000 0.494 212 E N -0.138 120.092 120.200 0.049 0.000 2.130 212 E HA -0.269 4.078 4.350 -0.005 0.000 0.196 212 E C 2.239 178.769 176.600 -0.117 0.000 0.998 212 E CA 1.555 57.936 56.400 -0.031 0.000 0.806 212 E CB -0.262 29.459 29.700 0.034 0.000 0.738 212 E HN 0.498 nan 8.360 nan 0.000 0.459 213 R N 0.330 120.775 120.500 -0.090 0.000 2.093 213 R HA 0.003 4.340 4.340 -0.005 0.000 0.224 213 R C 2.429 178.648 176.300 -0.135 0.000 1.101 213 R CA 0.676 56.725 56.100 -0.085 0.000 0.979 213 R CB -0.176 30.101 30.300 -0.038 0.000 0.877 213 R HN 0.152 nan 8.270 nan 0.000 0.441 214 I N 0.082 120.530 120.570 -0.204 0.000 2.163 214 I HA -0.293 3.875 4.170 -0.005 0.000 0.243 214 I C 2.078 178.015 176.117 -0.300 0.000 1.085 214 I CA 1.249 62.404 61.300 -0.243 0.000 1.347 214 I CB -0.280 37.534 38.000 -0.309 0.000 1.044 214 I HN -0.016 nan 8.210 nan 0.000 0.408 215 V N 0.930 120.589 119.914 -0.425 0.000 2.270 215 V HA -0.281 3.836 4.120 -0.005 0.000 0.245 215 V C 2.709 178.689 176.094 -0.189 0.000 1.043 215 V CA 2.052 64.155 62.300 -0.327 0.000 1.014 215 V CB -0.985 30.640 31.823 -0.329 0.000 0.645 215 V HN 0.499 nan 8.190 nan 0.000 0.447 216 A N 0.401 123.128 122.820 -0.154 0.000 1.933 216 A HA -0.088 4.229 4.320 -0.005 0.000 0.218 216 A C 2.270 179.801 177.584 -0.089 0.000 1.175 216 A CA 1.872 53.847 52.037 -0.102 0.000 0.628 216 A CB -1.027 17.926 19.000 -0.079 0.000 0.814 216 A HN 0.570 nan 8.150 nan 0.000 0.444 217 G N -2.008 106.736 108.800 -0.093 0.000 2.813 217 G HA2 0.144 4.101 3.960 -0.005 0.000 0.209 217 G HA3 0.144 4.101 3.960 -0.005 0.000 0.209 217 G C 0.474 175.328 174.900 -0.076 0.000 1.150 217 G CA 0.766 45.821 45.100 -0.074 0.000 0.785 217 G HN 0.539 nan 8.290 nan 0.000 0.535 218 C N 1.888 121.131 119.300 -0.094 0.000 2.264 218 C HA 0.608 5.065 4.460 -0.005 0.000 0.324 218 C C -1.348 173.591 174.990 -0.084 0.000 1.267 218 C CA -2.175 56.790 59.018 -0.088 0.000 1.618 218 C CB 1.444 29.121 27.740 -0.106 0.000 2.278 218 C HN 0.181 nan 8.230 nan 0.000 0.499 219 P HA 0.054 nan 4.420 nan 0.000 0.245 219 P C 0.083 177.339 177.300 -0.074 0.000 1.212 219 P CA 0.763 63.823 63.100 -0.066 0.000 0.774 219 P CB -0.275 31.394 31.700 -0.051 0.000 0.999 220 V N -5.939 113.925 119.914 -0.083 0.000 3.158 220 V HA 0.732 4.850 4.120 -0.005 0.000 0.311 220 V C -3.091 172.928 176.094 -0.125 0.000 1.181 220 V CA -3.395 58.846 62.300 -0.097 0.000 1.054 220 V CB 1.199 32.980 31.823 -0.070 0.000 1.085 220 V HN -0.381 nan 8.190 nan 0.000 0.446 221 P HA 0.341 nan 4.420 nan 0.000 0.265 221 P C -0.710 176.536 177.300 -0.090 0.000 1.193 221 P CA 0.451 63.414 63.100 -0.229 0.000 0.765 221 P CB 0.212 31.601 31.700 -0.519 0.000 0.823 222 I N 2.920 123.456 120.570 -0.057 0.000 2.433 222 I HA 0.332 4.499 4.170 -0.005 0.000 0.292 222 I C -0.301 175.862 176.117 0.077 0.000 1.001 222 I CA -0.930 60.371 61.300 0.002 0.000 1.119 222 I CB 1.992 39.970 38.000 -0.037 0.000 1.289 222 I HN -0.017 nan 8.210 nan 0.000 0.438 223 V N 6.589 126.552 119.914 0.082 0.000 2.628 223 V HA 0.474 4.591 4.120 -0.005 0.000 0.306 223 V C -0.135 175.974 176.094 0.025 0.000 1.045 223 V CA -0.672 61.675 62.300 0.078 0.000 0.905 223 V CB 2.322 34.191 31.823 0.077 0.000 0.997 223 V HN 0.570 nan 8.190 nan 0.000 0.436 224 I N 1.960 122.537 120.570 0.011 0.000 2.498 224 I HA 0.921 5.088 4.170 -0.005 0.000 0.301 224 I C 0.270 176.323 176.117 -0.107 0.000 0.984 224 I CA -0.330 60.942 61.300 -0.047 0.000 1.204 224 I CB 1.593 39.571 38.000 -0.037 0.000 1.362 224 I HN 0.604 nan 8.210 nan 0.000 0.471 225 A N 3.881 126.568 122.820 -0.221 0.000 2.302 225 A HA 0.609 4.926 4.320 -0.005 0.000 0.285 225 A C 1.216 178.784 177.584 -0.025 0.000 1.105 225 A CA -0.033 51.891 52.037 -0.187 0.000 0.816 225 A CB 0.687 19.418 19.000 -0.449 0.000 1.067 225 A HN 1.056 nan 8.150 nan 0.000 0.489 226 G N 0.670 109.492 108.800 0.038 0.000 2.408 226 G HA2 0.398 4.355 3.960 -0.005 0.000 0.217 226 G HA3 0.398 4.355 3.960 -0.005 0.000 0.217 226 G C 1.165 176.141 174.900 0.126 0.000 1.150 226 G CA 0.980 46.113 45.100 0.056 0.000 0.776 226 G HN 2.317 nan 8.290 nan 0.000 0.542 227 G N 0.063 108.999 108.800 0.227 0.000 2.750 227 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.228 227 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.228 227 G C 0.143 175.120 174.900 0.128 0.000 1.367 227 G CA 0.065 45.314 45.100 0.249 0.000 0.871 227 G HN 1.096 nan 8.290 nan 0.000 0.560 228 K N -0.130 120.326 120.400 0.093 0.000 2.397 228 K HA 0.437 4.754 4.320 -0.005 0.000 0.265 228 K C 0.494 177.098 176.600 0.007 0.000 0.982 228 K CA 0.239 56.554 56.287 0.047 0.000 0.931 228 K CB 0.437 32.960 32.500 0.039 0.000 0.943 228 K HN 0.589 nan 8.250 nan 0.000 0.501 229 K N 2.120 122.508 120.400 -0.020 0.000 2.472 229 K HA 0.034 4.351 4.320 -0.005 0.000 0.280 229 K C -0.973 175.611 176.600 -0.026 0.000 1.028 229 K CA 0.544 56.805 56.287 -0.044 0.000 1.045 229 K CB -0.116 32.355 32.500 -0.048 0.000 0.902 229 K HN 0.595 nan 8.250 nan 0.000 0.478 230 L N 6.196 127.397 121.223 -0.036 0.000 2.303 230 L HA 0.553 4.890 4.340 -0.005 0.000 0.266 230 L C -2.050 174.797 176.870 -0.039 0.000 1.011 230 L CA -2.858 51.963 54.840 -0.032 0.000 0.818 230 L CB 1.835 43.874 42.059 -0.033 0.000 1.326 230 L HN 0.565 nan 8.230 nan 0.000 0.435 231 P HA 0.029 nan 4.420 nan 0.000 0.265 231 P C -0.101 177.161 177.300 -0.063 0.000 1.193 231 P CA 0.046 63.127 63.100 -0.031 0.000 0.765 231 P CB 0.642 32.319 31.700 -0.038 0.000 0.823 232 E N 2.039 122.207 120.200 -0.055 0.000 2.136 232 E HA -0.260 4.087 4.350 -0.005 0.000 0.202 232 E C 1.901 178.431 176.600 -0.117 0.000 1.019 232 E CA 1.568 57.884 56.400 -0.140 0.000 0.819 232 E CB -0.301 29.197 29.700 -0.337 0.000 0.739 232 E HN 0.386 nan 8.360 nan 0.000 0.458 233 R N 0.423 120.812 120.500 -0.185 0.000 2.092 233 R HA -0.117 4.220 4.340 -0.005 0.000 0.231 233 R C 1.895 178.060 176.300 -0.226 0.000 1.119 233 R CA 1.379 57.248 56.100 -0.385 0.000 0.970 233 R CB 0.031 29.756 30.300 -0.957 0.000 0.864 233 R HN 0.234 nan 8.270 nan 0.000 0.440 234 E N -0.281 119.816 120.200 -0.172 0.000 2.106 234 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 234 E C 1.897 178.442 176.600 -0.093 0.000 0.984 234 E CA 0.986 57.316 56.400 -0.116 0.000 0.806 234 E CB -0.027 29.622 29.700 -0.085 0.000 0.750 234 E HN 0.411 nan 8.360 nan 0.000 0.458 235 A N 1.235 124.000 122.820 -0.091 0.000 1.877 235 A HA -0.172 4.145 4.320 -0.005 0.000 0.216 235 A C 2.179 179.714 177.584 -0.081 0.000 1.186 235 A CA 1.082 53.069 52.037 -0.083 0.000 0.620 235 A CB -0.674 18.273 19.000 -0.088 0.000 0.822 235 A HN 0.139 nan 8.150 nan 0.000 0.443 236 L N -0.784 120.396 121.223 -0.072 0.000 2.083 236 L HA -0.186 4.151 4.340 -0.005 0.000 0.209 236 L C 2.721 179.584 176.870 -0.011 0.000 1.083 236 L CA 1.313 56.135 54.840 -0.030 0.000 0.752 236 L CB -0.571 41.491 42.059 0.005 0.000 0.899 236 L HN 0.382 nan 8.230 nan 0.000 0.433 237 E N 0.067 120.236 120.200 -0.052 0.000 2.038 237 E HA -0.285 4.062 4.350 -0.005 0.000 0.195 237 E C 2.149 178.714 176.600 -0.058 0.000 1.000 237 E CA 1.545 57.922 56.400 -0.038 0.000 0.803 237 E CB -0.228 29.424 29.700 -0.080 0.000 0.750 237 E HN 0.433 nan 8.360 nan 0.000 0.448 238 M N 0.195 119.705 119.600 -0.151 0.000 2.088 238 M HA -0.259 4.218 4.480 -0.005 0.000 0.256 238 M C 2.489 178.556 176.300 -0.389 0.000 1.071 238 M CA 1.839 56.932 55.300 -0.344 0.000 1.097 238 M CB -0.262 32.202 32.600 -0.225 0.000 1.315 238 M HN 0.201 nan 8.290 nan 0.000 0.406 239 C N -0.682 118.501 119.300 -0.194 0.000 2.413 239 C HA -0.228 4.229 4.460 -0.005 0.000 0.276 239 C C 2.256 177.170 174.990 -0.125 0.000 1.236 239 C CA 1.092 60.016 59.018 -0.157 0.000 1.735 239 C CB -1.687 26.009 27.740 -0.072 0.000 2.031 239 C HN 0.897 nan 8.230 nan 0.000 0.474 240 W N 1.233 122.418 121.300 -0.190 0.000 2.335 240 W HA -0.196 4.464 4.660 0.001 0.000 0.311 240 W C 2.557 178.979 176.519 -0.161 0.000 1.213 240 W CA 1.732 58.994 57.345 -0.138 0.000 1.274 240 W CB -0.382 29.019 29.460 -0.097 0.000 1.148 240 W HN 0.289 nan 8.180 nan 0.000 0.498 241 Q N 0.337 120.165 119.800 0.048 0.000 2.002 241 Q HA -0.228 4.109 4.340 -0.005 0.000 0.204 241 Q C 2.397 178.217 176.000 -0.300 0.000 0.988 241 Q CA 2.222 57.958 55.803 -0.111 0.000 0.843 241 Q CB -1.633 26.973 28.738 -0.221 0.000 0.908 241 Q HN 0.441 nan 8.270 nan 0.000 0.420 242 A N 1.321 123.832 122.820 -0.515 0.000 1.873 242 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 242 A C 2.110 179.635 177.584 -0.097 0.000 1.193 242 A CA 1.679 53.502 52.037 -0.357 0.000 0.629 242 A CB -0.672 18.051 19.000 -0.461 0.000 0.826 242 A HN 0.309 nan 8.150 nan 0.000 0.447 243 I N 0.224 120.661 120.570 -0.221 0.000 2.179 243 I HA -0.217 3.950 4.170 -0.005 0.000 0.242 243 I C 2.171 178.116 176.117 -0.287 0.000 1.088 243 I CA 2.206 63.372 61.300 -0.223 0.000 1.357 243 I CB -1.571 36.258 38.000 -0.284 0.000 1.051 243 I HN 0.438 nan 8.210 nan 0.000 0.409 244 D N 0.602 120.694 120.400 -0.514 0.000 2.178 244 D HA -0.210 4.427 4.640 -0.005 0.000 0.201 244 D C 1.963 178.129 176.300 -0.225 0.000 0.980 244 D CA 1.118 54.781 54.000 -0.562 0.000 0.842 244 D CB 0.064 40.204 40.800 -1.100 0.000 0.948 244 D HN 0.366 nan 8.370 nan 0.000 0.472 245 Q N -1.402 118.358 119.800 -0.067 0.000 2.320 245 Q HA 0.275 4.612 4.340 -0.005 0.000 0.201 245 Q C 0.922 176.980 176.000 0.097 0.000 0.910 245 Q CA 0.414 56.279 55.803 0.103 0.000 0.946 245 Q CB 0.871 29.814 28.738 0.342 0.000 1.062 245 Q HN 0.385 nan 8.270 nan 0.000 0.503 246 G N 0.025 108.845 108.800 0.033 0.000 2.184 246 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.206 246 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.206 246 G C 0.233 175.144 174.900 0.017 0.000 0.995 246 G CA -0.252 44.844 45.100 -0.007 0.000 0.651 246 G HN 0.476 nan 8.290 nan 0.000 0.511 247 A N 0.389 123.289 122.820 0.134 0.000 2.483 247 A HA 0.641 4.958 4.320 -0.005 0.000 0.238 247 A C 1.425 179.027 177.584 0.031 0.000 1.070 247 A CA 1.263 53.382 52.037 0.137 0.000 0.770 247 A CB 0.422 19.568 19.000 0.244 0.000 1.008 247 A HN 0.950 nan 8.150 nan 0.000 0.497 248 S N 0.335 116.056 115.700 0.035 0.000 2.575 248 S HA 0.451 4.918 4.470 -0.005 0.000 0.215 248 S C 0.727 175.414 174.600 0.146 0.000 0.966 248 S CA 0.541 58.766 58.200 0.042 0.000 0.911 248 S CB -0.183 62.980 63.200 -0.061 0.000 0.780 248 S HN 1.612 nan 8.310 nan 0.000 0.514 249 G N 0.555 109.405 108.800 0.083 0.000 2.313 249 G HA2 0.404 4.361 3.960 -0.005 0.000 0.296 249 G HA3 0.404 4.361 3.960 -0.005 0.000 0.296 249 G C -1.619 173.277 174.900 -0.006 0.000 1.356 249 G CA -0.164 44.950 45.100 0.024 0.000 0.833 249 G HN 0.596 nan 8.290 nan 0.000 0.552 250 V N -2.236 117.653 119.914 -0.042 0.000 2.962 250 V HA 0.900 5.017 4.120 -0.005 0.000 0.313 250 V C -1.618 174.460 176.094 -0.027 0.000 1.099 250 V CA -0.778 61.497 62.300 -0.041 0.000 0.971 250 V CB 2.321 34.108 31.823 -0.060 0.000 1.028 250 V HN 0.889 nan 8.190 nan 0.000 0.430 251 D N 4.002 124.390 120.400 -0.019 0.000 2.375 251 D HA 0.447 5.084 4.640 -0.005 0.000 0.259 251 D C -0.625 175.695 176.300 0.034 0.000 1.235 251 D CA -0.238 53.767 54.000 0.008 0.000 0.924 251 D CB 1.213 42.006 40.800 -0.012 0.000 1.143 251 D HN 0.718 nan 8.370 nan 0.000 0.529 252 M N 1.750 121.382 119.600 0.052 0.000 2.314 252 M HA 0.523 5.000 4.480 -0.005 0.000 0.342 252 M C 1.072 177.446 176.300 0.124 0.000 1.171 252 M CA -0.152 55.180 55.300 0.053 0.000 1.098 252 M CB 2.059 34.662 32.600 0.005 0.000 1.559 252 M HN 0.451 nan 8.290 nan 0.000 0.459 253 G N 1.112 109.958 108.800 0.077 0.000 2.449 253 G HA2 0.161 4.118 3.960 -0.005 0.000 0.192 253 G HA3 0.161 4.118 3.960 -0.005 0.000 0.192 253 G C 1.083 175.476 174.900 -0.846 0.000 1.776 253 G CA -0.193 44.962 45.100 0.091 0.000 0.699 253 G HN 0.655 nan 8.290 nan 0.000 0.745 254 R N 0.745 120.740 120.500 -0.841 0.000 2.094 254 R HA -0.071 4.266 4.340 -0.005 0.000 0.239 254 R C 2.106 178.039 176.300 -0.611 0.000 1.137 254 R CA 1.480 56.981 56.100 -0.998 0.000 0.943 254 R CB -0.421 29.659 30.300 -0.367 0.000 0.850 254 R HN 0.229 nan 8.270 nan 0.000 0.433 255 N N 0.491 119.000 118.700 -0.318 0.000 2.513 255 N HA -0.123 4.614 4.740 -0.005 0.000 0.187 255 N C 1.543 176.949 175.510 -0.174 0.000 1.056 255 N CA 1.099 54.034 53.050 -0.192 0.000 0.907 255 N CB 0.083 38.501 38.487 -0.114 0.000 0.954 255 N HN 0.340 nan 8.380 nan 0.000 0.445 256 I N -0.726 119.711 120.570 -0.222 0.000 3.132 256 I HA -0.070 4.098 4.170 -0.005 0.000 0.255 256 I C 1.561 177.639 176.117 -0.066 0.000 1.118 256 I CA 0.169 61.413 61.300 -0.094 0.000 1.463 256 I CB -0.192 37.813 38.000 0.009 0.000 1.356 256 I HN -0.077 nan 8.210 nan 0.000 0.463 257 F N 0.729 120.685 119.950 0.011 0.000 2.661 257 F HA 0.104 4.629 4.527 -0.003 0.000 0.298 257 F C 1.887 177.668 175.800 -0.032 0.000 1.137 257 F CA 0.515 58.503 58.000 -0.020 0.000 1.454 257 F CB -1.048 37.933 39.000 -0.032 0.000 1.103 257 F HN 0.029 nan 8.300 nan 0.000 0.577 258 Q N 0.506 120.249 119.800 -0.096 0.000 2.319 258 Q HA 0.137 4.475 4.340 -0.005 0.000 0.202 258 Q C 0.793 176.777 176.000 -0.027 0.000 0.896 258 Q CA -0.056 55.736 55.803 -0.018 0.000 0.942 258 Q CB 0.325 29.014 28.738 -0.081 0.000 1.083 258 Q HN 0.405 nan 8.270 nan 0.000 0.510 259 S N 0.224 115.908 115.700 -0.027 0.000 2.603 259 S HA 0.006 4.473 4.470 -0.005 0.000 0.268 259 S C 0.611 175.206 174.600 -0.009 0.000 1.317 259 S CA -0.532 57.675 58.200 0.010 0.000 1.012 259 S CB 0.823 64.050 63.200 0.044 0.000 0.926 259 S HN 0.104 nan 8.310 nan 0.000 0.539 260 D N 0.772 121.150 120.400 -0.037 0.000 2.269 260 D HA 0.008 4.645 4.640 -0.005 0.000 0.208 260 D C 0.092 176.051 176.300 -0.569 0.000 0.963 260 D CA 1.094 54.921 54.000 -0.288 0.000 0.864 260 D CB -0.062 40.535 40.800 -0.338 0.000 0.936 260 D HN 0.625 nan 8.370 nan 0.000 0.505 261 H N -0.389 118.745 119.070 0.108 0.000 2.380 261 H HA 0.156 4.709 4.556 -0.005 0.000 0.231 261 H C -1.688 173.714 175.328 0.123 0.000 1.415 261 H CA -1.245 54.852 56.048 0.082 0.000 1.433 261 H CB 1.615 31.380 29.762 0.005 0.000 1.544 261 H HN 0.039 nan 8.280 nan 0.000 0.503 262 P HA -0.148 nan 4.420 nan 0.000 0.215 262 P C 1.662 179.002 177.300 0.065 0.000 1.153 262 P CA 0.682 63.834 63.100 0.087 0.000 0.853 262 P CB 0.506 32.239 31.700 0.055 0.000 0.788 263 V N 0.639 120.561 119.914 0.014 0.000 2.407 263 V HA -0.212 3.905 4.120 -0.005 0.000 0.248 263 V C 2.842 178.885 176.094 -0.085 0.000 1.055 263 V CA 2.135 64.362 62.300 -0.121 0.000 1.049 263 V CB -1.693 30.009 31.823 -0.201 0.000 0.662 263 V HN 0.115 nan 8.190 nan 0.000 0.455 264 A N -0.493 122.348 122.820 0.035 0.000 1.898 264 A HA -0.235 4.082 4.320 -0.005 0.000 0.216 264 A C 2.151 179.878 177.584 0.237 0.000 1.181 264 A CA 2.176 54.263 52.037 0.084 0.000 0.620 264 A CB -0.541 18.458 19.000 -0.002 0.000 0.819 264 A HN 0.447 nan 8.150 nan 0.000 0.442 265 M N -0.223 119.556 119.600 0.300 0.000 2.108 265 M HA -0.120 4.357 4.480 -0.005 0.000 0.261 265 M C 2.048 178.392 176.300 0.072 0.000 1.066 265 M CA 1.851 57.236 55.300 0.142 0.000 1.107 265 M CB -0.686 31.939 32.600 0.042 0.000 1.356 265 M HN 0.436 nan 8.290 nan 0.000 0.406 266 M N -0.772 118.865 119.600 0.063 0.000 2.132 266 M HA -0.223 4.254 4.480 -0.005 0.000 0.263 266 M C 1.981 178.323 176.300 0.071 0.000 1.065 266 M CA 1.651 56.988 55.300 0.062 0.000 1.122 266 M CB -0.474 32.170 32.600 0.074 0.000 1.365 266 M HN 0.189 nan 8.290 nan 0.000 0.411 267 K N 0.439 120.868 120.400 0.049 0.000 2.097 267 K HA -0.092 4.226 4.320 -0.005 0.000 0.206 267 K C 2.119 178.780 176.600 0.102 0.000 1.049 267 K CA 1.411 57.742 56.287 0.072 0.000 0.933 267 K CB -0.271 32.249 32.500 0.034 0.000 0.717 267 K HN 0.297 nan 8.250 nan 0.000 0.442 268 A N 1.047 123.929 122.820 0.103 0.000 1.855 268 A HA -0.111 4.206 4.320 -0.005 0.000 0.215 268 A C 2.394 180.030 177.584 0.086 0.000 1.191 268 A CA 1.323 53.424 52.037 0.107 0.000 0.613 268 A CB -0.736 18.332 19.000 0.113 0.000 0.829 268 A HN 0.052 nan 8.150 nan 0.000 0.442 269 V N 0.362 120.311 119.914 0.057 0.000 2.332 269 V HA -0.351 3.766 4.120 -0.005 0.000 0.248 269 V C 2.681 178.794 176.094 0.032 0.000 1.055 269 V CA 2.312 64.631 62.300 0.031 0.000 1.038 269 V CB -0.982 30.850 31.823 0.015 0.000 0.651 269 V HN 0.613 nan 8.190 nan 0.000 0.450 270 Q N -0.475 119.368 119.800 0.073 0.000 2.135 270 Q HA -0.208 4.129 4.340 -0.005 0.000 0.204 270 Q C 2.456 178.509 176.000 0.088 0.000 0.981 270 Q CA 1.792 57.656 55.803 0.101 0.000 0.856 270 Q CB -0.387 28.455 28.738 0.173 0.000 0.902 270 Q HN 0.700 nan 8.270 nan 0.000 0.425 271 A N 0.400 123.315 122.820 0.158 0.000 1.902 271 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 271 A C 2.343 180.016 177.584 0.149 0.000 1.181 271 A CA 1.351 53.524 52.037 0.228 0.000 0.623 271 A CB -0.665 18.460 19.000 0.208 0.000 0.818 271 A HN 0.208 nan 8.150 nan 0.000 0.443 272 V N -0.586 119.392 119.914 0.106 0.000 2.343 272 V HA -0.211 3.906 4.120 -0.005 0.000 0.247 272 V C 2.527 178.611 176.094 -0.016 0.000 1.051 272 V CA 2.027 64.387 62.300 0.100 0.000 1.036 272 V CB -0.628 31.258 31.823 0.105 0.000 0.654 272 V HN 0.371 nan 8.190 nan 0.000 0.451 273 V N -0.961 118.890 119.914 -0.105 0.000 2.346 273 V HA -0.134 3.983 4.120 -0.005 0.000 0.244 273 V C 2.275 178.163 176.094 -0.343 0.000 1.037 273 V CA 1.720 63.863 62.300 -0.261 0.000 1.029 273 V CB -0.636 30.969 31.823 -0.362 0.000 0.663 273 V HN 0.590 nan 8.190 nan 0.000 0.454 274 H N -1.365 117.576 119.070 -0.215 0.000 2.516 274 H HA 0.161 4.715 4.556 -0.005 0.000 0.284 274 H C 1.358 176.518 175.328 -0.281 0.000 0.999 274 H CA 1.003 56.850 56.048 -0.334 0.000 1.303 274 H CB 0.309 29.725 29.762 -0.577 0.000 1.452 274 H HN 0.485 nan 8.280 nan 0.000 0.530 275 H N 0.273 119.427 119.070 0.140 0.000 2.592 275 H HA 0.150 4.703 4.556 -0.005 0.000 0.279 275 H C 0.328 175.707 175.328 0.085 0.000 1.089 275 H CA -0.341 55.769 56.048 0.103 0.000 1.150 275 H CB 0.403 30.225 29.762 0.099 0.000 1.575 275 H HN 0.179 nan 8.280 nan 0.000 0.547 276 N N 1.308 120.098 118.700 0.150 0.000 2.708 276 N HA -0.169 4.568 4.740 -0.005 0.000 0.251 276 N C -0.107 175.525 175.510 0.204 0.000 1.123 276 N CA 0.686 53.818 53.050 0.136 0.000 0.739 276 N CB -0.558 37.996 38.487 0.113 0.000 1.113 276 N HN 0.441 nan 8.380 nan 0.000 0.561 277 E N 0.794 121.122 120.200 0.214 0.000 2.415 277 E HA 0.047 4.394 4.350 -0.005 0.000 0.262 277 E C 0.938 177.710 176.600 0.287 0.000 1.038 277 E CA 0.311 56.836 56.400 0.209 0.000 0.921 277 E CB 0.496 30.302 29.700 0.177 0.000 0.950 277 E HN 0.388 nan 8.360 nan 0.000 0.438 278 T N -1.186 113.468 114.554 0.168 0.000 2.828 278 T HA 0.367 4.714 4.350 -0.005 0.000 0.290 278 T C 1.344 176.003 174.700 -0.067 0.000 1.019 278 T CA -0.207 61.888 62.100 -0.009 0.000 1.031 278 T CB 1.267 70.066 68.868 -0.115 0.000 1.001 278 T HN 0.388 nan 8.240 nan 0.000 0.531 279 A N 1.432 124.050 122.820 -0.337 0.000 1.892 279 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 279 A C 2.049 179.598 177.584 -0.058 0.000 1.188 279 A CA 2.009 53.943 52.037 -0.171 0.000 0.631 279 A CB -1.065 17.755 19.000 -0.299 0.000 0.822 279 A HN 0.922 nan 8.150 nan 0.000 0.447 280 D N -0.705 119.638 120.400 -0.095 0.000 2.077 280 D HA -0.114 4.523 4.640 -0.005 0.000 0.196 280 D C 2.231 178.571 176.300 0.066 0.000 0.986 280 D CA 1.005 55.002 54.000 -0.006 0.000 0.829 280 D CB -0.377 40.394 40.800 -0.048 0.000 0.983 280 D HN 0.254 nan 8.370 nan 0.000 0.453 281 R N 0.835 121.356 120.500 0.035 0.000 2.103 281 R HA -0.082 4.255 4.340 -0.005 0.000 0.242 281 R C 2.205 178.555 176.300 0.083 0.000 1.142 281 R CA 1.129 57.261 56.100 0.054 0.000 0.960 281 R CB -0.814 29.515 30.300 0.048 0.000 0.858 281 R HN 0.155 nan 8.270 nan 0.000 0.439 282 A N 0.394 123.274 122.820 0.101 0.000 1.883 282 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 282 A C 2.094 179.777 177.584 0.165 0.000 1.186 282 A CA 1.393 53.505 52.037 0.125 0.000 0.624 282 A CB -0.827 18.249 19.000 0.126 0.000 0.822 282 A HN 0.400 nan 8.150 nan 0.000 0.444 283 Y N 0.801 121.129 120.300 0.047 0.000 2.224 283 Y HA -0.182 4.367 4.550 -0.003 0.000 0.289 283 Y C 2.245 178.222 175.900 0.129 0.000 1.146 283 Y CA 2.123 60.276 58.100 0.088 0.000 1.182 283 Y CB -0.292 38.188 38.460 0.034 0.000 0.983 283 Y HN 0.507 nan 8.280 nan 0.000 0.524 284 E N -0.350 119.886 120.200 0.061 0.000 2.072 284 E HA -0.206 4.141 4.350 -0.005 0.000 0.191 284 E C 2.228 178.787 176.600 -0.068 0.000 0.985 284 E CA 0.974 57.351 56.400 -0.038 0.000 0.801 284 E CB -0.328 29.380 29.700 0.014 0.000 0.750 284 E HN 0.352 nan 8.360 nan 0.000 0.452 285 L N 0.617 121.838 121.223 -0.003 0.000 2.042 285 L HA -0.227 4.111 4.340 -0.005 0.000 0.210 285 L C 2.321 179.178 176.870 -0.023 0.000 1.076 285 L CA 1.843 56.682 54.840 -0.001 0.000 0.749 285 L CB -0.593 41.496 42.059 0.050 0.000 0.893 285 L HN 0.255 nan 8.230 nan 0.000 0.432 286 Y N 0.618 120.830 120.300 -0.147 0.000 2.128 286 Y HA -0.260 4.286 4.550 -0.007 0.000 0.284 286 Y C 2.513 178.246 175.900 -0.278 0.000 1.154 286 Y CA 1.834 59.816 58.100 -0.197 0.000 1.149 286 Y CB -0.536 37.791 38.460 -0.222 0.000 0.976 286 Y HN 0.119 nan 8.280 nan 0.000 0.505 287 L N 0.109 121.022 121.223 -0.518 0.000 2.131 287 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 287 L C 2.400 179.022 176.870 -0.412 0.000 1.092 287 L CA 1.553 56.048 54.840 -0.574 0.000 0.759 287 L CB -0.834 40.974 42.059 -0.417 0.000 0.903 287 L HN 0.370 nan 8.230 nan 0.000 0.435 288 S N -1.551 113.982 115.700 -0.278 0.000 2.653 288 S HA 0.022 4.490 4.470 -0.005 0.000 0.233 288 S C 0.379 174.851 174.600 -0.213 0.000 0.970 288 S CA 0.253 58.332 58.200 -0.202 0.000 0.947 288 S CB -0.219 62.907 63.200 -0.124 0.000 0.771 288 S HN 0.415 nan 8.310 nan 0.000 0.538 289 E N 0.000 120.015 120.200 -0.309 0.000 2.725 289 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 289 E CA 0.000 56.223 56.400 -0.294 0.000 0.976 289 E CB 0.000 29.586 29.700 -0.189 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440