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 3gkf_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 XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 3.958 3.960 -0.003 0.000 0.244 10 G C 0.000 174.914 174.900 0.023 0.000 0.946 10 G CA 0.000 45.117 45.100 0.029 0.000 0.502 11 K N 0.668 121.099 120.400 0.052 0.000 2.164 11 K HA 0.509 4.827 4.320 -0.003 0.000 0.258 11 K C -1.621 175.003 176.600 0.041 0.000 0.951 11 K CA -0.770 55.523 56.287 0.010 0.000 0.844 11 K CB 1.956 34.490 32.500 0.057 0.000 1.099 11 K HN 0.054 nan 8.250 nan 0.000 0.435 12 D N 2.432 122.782 120.400 -0.084 0.000 2.440 12 D HA 0.205 4.843 4.640 -0.003 0.000 0.239 12 D C -0.429 175.805 176.300 -0.110 0.000 1.084 12 D CA -0.441 53.554 54.000 -0.009 0.000 0.843 12 D CB 0.517 41.311 40.800 -0.010 0.000 1.097 12 D HN 0.360 nan 8.370 nan 0.000 0.531 13 F N 2.023 121.975 119.950 0.002 0.000 2.765 13 F HA 0.189 4.714 4.527 -0.003 0.000 0.302 13 F C 1.408 177.210 175.800 0.003 0.000 1.111 13 F CA -0.457 57.544 58.000 0.002 0.000 1.359 13 F CB 0.063 39.064 39.000 0.002 0.000 1.097 13 F HN 0.327 nan 8.300 nan 0.000 0.577 14 R N 1.358 121.948 120.500 0.149 0.000 3.188 14 R HA -0.224 4.115 4.340 -0.003 0.000 0.247 14 R C 0.683 177.040 176.300 0.095 0.000 0.918 14 R CA 0.825 56.978 56.100 0.089 0.000 0.629 14 R CB -2.202 28.130 30.300 0.052 0.000 1.087 14 R HN 0.424 nan 8.270 nan 0.000 0.462 15 T N -2.180 112.435 114.554 0.102 0.000 2.929 15 T HA -0.189 4.159 4.350 -0.003 0.000 0.271 15 T C 1.266 175.992 174.700 0.043 0.000 1.085 15 T CA 1.100 63.240 62.100 0.068 0.000 1.125 15 T CB -0.266 68.627 68.868 0.042 0.000 0.874 15 T HN 0.639 nan 8.240 nan 0.000 0.494 16 D N 0.620 121.045 120.400 0.040 0.000 2.312 16 D HA -0.065 4.573 4.640 -0.003 0.000 0.211 16 D C 0.947 177.263 176.300 0.027 0.000 0.964 16 D CA 0.400 54.416 54.000 0.028 0.000 0.877 16 D CB -0.163 40.653 40.800 0.025 0.000 0.924 16 D HN 0.422 nan 8.370 nan 0.000 0.515 17 Q N 1.260 121.079 119.800 0.033 0.000 2.357 17 Q HA 0.326 4.664 4.340 -0.003 0.000 0.266 17 Q C -2.620 173.400 176.000 0.033 0.000 1.021 17 Q CA -1.887 53.934 55.803 0.030 0.000 0.784 17 Q CB 2.462 31.217 28.738 0.028 0.000 1.243 17 Q HN 0.045 nan 8.270 nan 0.000 0.465 18 P HA 0.063 nan 4.420 nan 0.000 0.290 18 P C -1.045 176.273 177.300 0.029 0.000 1.276 18 P CA -0.475 62.642 63.100 0.029 0.000 0.808 18 P CB 1.058 32.771 31.700 0.023 0.000 0.966 19 Q N 2.718 122.538 119.800 0.033 0.000 2.283 19 Q HA 0.018 4.356 4.340 -0.003 0.000 0.301 19 Q C -0.753 175.264 176.000 0.029 0.000 1.063 19 Q CA 0.651 56.473 55.803 0.032 0.000 0.952 19 Q CB 0.367 29.126 28.738 0.035 0.000 1.166 19 Q HN 0.324 nan 8.270 nan 0.000 0.381 20 K N 3.151 123.569 120.400 0.030 0.000 2.422 20 K HA 0.360 4.678 4.320 -0.003 0.000 0.251 20 K C -1.261 175.359 176.600 0.034 0.000 0.933 20 K CA -0.861 55.443 56.287 0.028 0.000 0.798 20 K CB 1.282 33.797 32.500 0.025 0.000 1.238 20 K HN 0.605 nan 8.250 nan 0.000 0.428 21 N N 2.449 121.169 118.700 0.034 0.000 2.458 21 N HA 0.210 4.949 4.740 -0.003 0.000 0.270 21 N C -0.743 174.795 175.510 0.046 0.000 1.102 21 N CA -0.214 52.862 53.050 0.043 0.000 0.967 21 N CB 0.456 38.967 38.487 0.041 0.000 1.078 21 N HN 0.399 nan 8.380 nan 0.000 0.471 22 I N 4.066 124.671 120.570 0.058 0.000 2.452 22 I HA 0.129 4.298 4.170 -0.003 0.000 0.287 22 I C -1.504 174.658 176.117 0.075 0.000 1.079 22 I CA -1.232 60.104 61.300 0.060 0.000 1.387 22 I CB 0.047 38.088 38.000 0.068 0.000 1.404 22 I HN 0.381 nan 8.210 nan 0.000 0.522 23 P HA 0.057 nan 4.420 nan 0.000 0.269 23 P C -0.965 176.401 177.300 0.109 0.000 1.209 23 P CA -0.151 62.990 63.100 0.068 0.000 0.776 23 P CB 0.314 32.029 31.700 0.025 0.000 0.876 24 F N 1.814 121.738 119.950 -0.042 0.000 2.361 24 F HA 0.261 4.787 4.527 -0.002 0.000 0.364 24 F C 1.245 177.004 175.800 -0.068 0.000 1.117 24 F CA -0.252 57.710 58.000 -0.063 0.000 1.071 24 F CB 1.003 39.956 39.000 -0.078 0.000 1.188 24 F HN 0.310 nan 8.300 nan 0.000 0.464 25 T N 2.822 117.121 114.554 -0.425 0.000 3.044 25 T HA 0.112 4.460 4.350 -0.003 0.000 0.250 25 T C 0.665 175.168 174.700 -0.327 0.000 1.081 25 T CA -0.175 61.757 62.100 -0.280 0.000 1.040 25 T CB -0.184 68.554 68.868 -0.217 0.000 0.962 25 T HN 0.360 nan 8.240 nan 0.000 0.506 26 L N 2.985 123.871 121.223 -0.563 0.000 2.615 26 L HA 0.152 4.490 4.340 -0.003 0.000 0.284 26 L C 0.560 177.289 176.870 -0.235 0.000 1.237 26 L CA -0.014 54.572 54.840 -0.424 0.000 0.905 26 L CB -0.066 41.713 42.059 -0.467 0.000 1.149 26 L HN 0.223 nan 8.230 nan 0.000 0.499 27 K N 4.749 125.004 120.400 -0.241 0.000 2.436 27 K HA 0.246 4.564 4.320 -0.003 0.000 0.282 27 K C 1.034 177.558 176.600 -0.127 0.000 1.044 27 K CA 0.770 56.956 56.287 -0.168 0.000 1.028 27 K CB -0.158 32.235 32.500 -0.178 0.000 0.919 27 K HN 0.971 nan 8.250 nan 0.000 0.474 28 G N 3.196 111.950 108.800 -0.077 0.000 2.155 28 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.257 28 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.257 28 G C 0.326 175.211 174.900 -0.026 0.000 0.983 28 G CA 0.303 45.372 45.100 -0.053 0.000 0.676 28 G HN 0.683 nan 8.290 nan 0.000 0.528 29 C N 0.676 119.986 119.300 0.016 0.000 2.742 29 C HA 0.612 5.071 4.460 -0.003 0.000 0.283 29 C C 2.234 177.309 174.990 0.141 0.000 1.451 29 C CA 0.027 59.089 59.018 0.073 0.000 1.785 29 C CB -0.339 27.486 27.740 0.143 0.000 2.664 29 C HN 0.721 nan 8.230 nan 0.000 0.544 30 G N 0.412 109.270 108.800 0.096 0.000 2.712 30 G HA2 0.292 4.250 3.960 -0.003 0.000 0.212 30 G HA3 0.292 4.250 3.960 -0.003 0.000 0.212 30 G C 0.968 175.878 174.900 0.017 0.000 1.142 30 G CA 0.881 46.044 45.100 0.106 0.000 0.789 30 G HN 0.619 nan 8.290 nan 0.000 0.535 31 A N 0.486 123.299 122.820 -0.013 0.000 2.911 31 A HA 0.706 5.025 4.320 -0.003 0.000 0.304 31 A C -0.006 177.546 177.584 -0.054 0.000 1.144 31 A CA -0.395 51.625 52.037 -0.030 0.000 0.988 31 A CB -0.105 18.884 19.000 -0.018 0.000 1.141 31 A HN 0.207 nan 8.150 nan 0.000 0.552 32 L N -0.691 120.471 121.223 -0.101 0.000 2.319 32 L HA 0.460 4.798 4.340 -0.003 0.000 0.267 32 L C -0.133 176.663 176.870 -0.123 0.000 1.011 32 L CA -1.131 53.642 54.840 -0.112 0.000 0.818 32 L CB 1.553 43.529 42.059 -0.139 0.000 1.316 32 L HN 0.317 nan 8.230 nan 0.000 0.432 33 D N -0.203 120.156 120.400 -0.068 0.000 2.368 33 D HA -0.075 4.563 4.640 -0.003 0.000 0.240 33 D C 0.640 176.935 176.300 -0.008 0.000 1.169 33 D CA 0.221 54.214 54.000 -0.011 0.000 0.906 33 D CB 0.908 41.721 40.800 0.021 0.000 1.187 33 D HN 0.436 nan 8.370 nan 0.000 0.435 34 W N 2.397 123.624 121.300 -0.122 0.000 2.318 34 W HA -0.162 4.496 4.660 -0.002 0.000 0.313 34 W C 2.110 178.558 176.519 -0.117 0.000 1.221 34 W CA 2.013 59.279 57.345 -0.133 0.000 1.266 34 W CB -0.471 28.937 29.460 -0.086 0.000 1.150 34 W HN 0.570 nan 8.180 nan 0.000 0.496 35 G N 0.098 109.135 108.800 0.395 0.000 2.418 35 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.217 35 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.217 35 G C 1.429 176.336 174.900 0.012 0.000 1.158 35 G CA 1.146 46.427 45.100 0.302 0.000 0.771 35 G HN 0.399 nan 8.290 nan 0.000 0.545 36 M N -0.007 119.571 119.600 -0.035 0.000 2.099 36 M HA -0.045 4.434 4.480 -0.003 0.000 0.262 36 M C 2.707 178.904 176.300 -0.172 0.000 1.067 36 M CA 1.541 56.793 55.300 -0.080 0.000 1.124 36 M CB -0.143 32.418 32.600 -0.066 0.000 1.353 36 M HN 0.235 nan 8.290 nan 0.000 0.410 37 Q N -0.875 118.722 119.800 -0.339 0.000 2.181 37 Q HA -0.189 4.149 4.340 -0.003 0.000 0.205 37 Q C 2.183 177.916 176.000 -0.443 0.000 0.980 37 Q CA 1.799 57.257 55.803 -0.574 0.000 0.862 37 Q CB -0.237 27.833 28.738 -1.115 0.000 0.905 37 Q HN 0.583 nan 8.270 nan 0.000 0.429 38 S N 0.231 115.606 115.700 -0.541 0.000 2.368 38 S HA -0.111 4.357 4.470 -0.003 0.000 0.224 38 S C 1.827 176.326 174.600 -0.168 0.000 1.029 38 S CA 0.905 58.809 58.200 -0.493 0.000 0.988 38 S CB 0.077 62.894 63.200 -0.639 0.000 0.838 38 S HN 0.271 nan 8.310 nan 0.000 0.462 39 R N 0.331 120.773 120.500 -0.097 0.000 2.073 39 R HA 0.057 4.395 4.340 -0.003 0.000 0.234 39 R C 2.361 178.673 176.300 0.020 0.000 1.134 39 R CA 1.492 57.579 56.100 -0.022 0.000 0.952 39 R CB -0.497 29.797 30.300 -0.009 0.000 0.850 39 R HN 0.395 nan 8.270 nan 0.000 0.433 40 L N 0.063 121.315 121.223 0.048 0.000 2.079 40 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 40 L C 2.266 179.269 176.870 0.222 0.000 1.081 40 L CA 1.153 56.098 54.840 0.175 0.000 0.752 40 L CB -0.306 41.863 42.059 0.183 0.000 0.896 40 L HN 0.167 nan 8.230 nan 0.000 0.433 41 S N -0.875 114.914 115.700 0.149 0.000 2.453 41 S HA -0.072 4.397 4.470 -0.003 0.000 0.231 41 S C 1.999 176.642 174.600 0.073 0.000 1.005 41 S CA 0.689 58.969 58.200 0.132 0.000 0.949 41 S CB -0.101 63.156 63.200 0.096 0.000 0.774 41 S HN 0.337 nan 8.310 nan 0.000 0.510 42 R N 0.602 121.126 120.500 0.041 0.000 2.075 42 R HA 0.038 4.376 4.340 -0.003 0.000 0.232 42 R C 2.023 178.319 176.300 -0.005 0.000 1.126 42 R CA 1.177 57.286 56.100 0.016 0.000 0.963 42 R CB -0.361 29.940 30.300 0.002 0.000 0.858 42 R HN 0.426 nan 8.270 nan 0.000 0.435 43 I N -0.539 120.023 120.570 -0.014 0.000 2.277 43 I HA -0.110 4.059 4.170 -0.003 0.000 0.243 43 I C 0.306 176.250 176.117 -0.289 0.000 1.094 43 I CA 0.818 62.015 61.300 -0.172 0.000 1.393 43 I CB 0.035 37.897 38.000 -0.230 0.000 1.078 43 I HN -0.088 nan 8.210 nan 0.000 0.417 44 F N 1.838 121.778 119.950 -0.015 0.000 2.411 44 F HA 0.263 4.788 4.527 -0.003 0.000 0.352 44 F C 0.673 176.433 175.800 -0.068 0.000 1.123 44 F CA -0.873 57.101 58.000 -0.045 0.000 1.044 44 F CB 0.339 39.299 39.000 -0.066 0.000 1.135 44 F HN -0.030 nan 8.300 nan 0.000 0.461 45 N N 5.556 124.288 118.700 0.054 0.000 2.411 45 N HA 0.002 4.740 4.740 -0.003 0.000 0.261 45 N C -1.895 173.587 175.510 -0.045 0.000 1.248 45 N CA -1.029 52.014 53.050 -0.012 0.000 0.885 45 N CB 1.324 39.756 38.487 -0.092 0.000 1.062 45 N HN 0.229 nan 8.380 nan 0.000 0.471 46 P HA -0.115 nan 4.420 nan 0.000 0.217 46 P C 1.093 178.329 177.300 -0.106 0.000 1.150 46 P CA 1.307 64.347 63.100 -0.099 0.000 0.832 46 P CB 0.339 32.003 31.700 -0.059 0.000 0.787 47 K N -0.535 119.823 120.400 -0.070 0.000 2.002 47 K HA -0.087 4.232 4.320 -0.003 0.000 0.209 47 K C 2.078 178.622 176.600 -0.094 0.000 1.048 47 K CA 2.310 58.560 56.287 -0.063 0.000 0.930 47 K CB -1.564 30.921 32.500 -0.024 0.000 0.714 47 K HN 0.316 nan 8.250 nan 0.000 0.438 48 T N -3.096 111.373 114.554 -0.141 0.000 3.044 48 T HA 0.187 4.536 4.350 -0.003 0.000 0.250 48 T C 1.228 175.828 174.700 -0.168 0.000 1.081 48 T CA 0.754 62.747 62.100 -0.178 0.000 1.040 48 T CB 0.270 68.948 68.868 -0.317 0.000 0.962 48 T HN 0.359 nan 8.240 nan 0.000 0.506 49 G N 1.289 110.002 108.800 -0.146 0.000 2.198 49 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.260 49 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.260 49 G C -0.161 174.740 174.900 0.002 0.000 1.025 49 G CA 0.577 45.611 45.100 -0.109 0.000 0.769 49 G HN 0.753 nan 8.290 nan 0.000 0.507 50 K N -1.469 118.927 120.400 -0.007 0.000 2.495 50 K HA 0.810 5.128 4.320 -0.003 0.000 0.268 50 K C -0.688 175.926 176.600 0.023 0.000 1.008 50 K CA -0.534 55.795 56.287 0.070 0.000 0.882 50 K CB 2.233 34.675 32.500 -0.097 0.000 1.443 50 K HN 0.125 nan 8.250 nan 0.000 0.447 51 T N 0.113 114.696 114.554 0.049 0.000 2.923 51 T HA 0.449 4.797 4.350 -0.003 0.000 0.311 51 T C -1.765 172.968 174.700 0.054 0.000 1.183 51 T CA -0.576 61.514 62.100 -0.016 0.000 1.020 51 T CB 1.367 69.969 68.868 -0.444 0.000 1.165 51 T HN 0.174 nan 8.240 nan 0.000 0.482 52 V N 5.495 125.444 119.914 0.058 0.000 2.334 52 V HA 0.525 4.643 4.120 -0.003 0.000 0.281 52 V C 0.077 176.173 176.094 0.004 0.000 1.016 52 V CA -0.675 61.636 62.300 0.017 0.000 0.832 52 V CB 1.241 33.046 31.823 -0.031 0.000 0.999 52 V HN 0.878 nan 8.190 nan 0.000 0.439 53 M N 6.192 125.800 119.600 0.012 0.000 2.268 53 M HA 0.598 5.077 4.480 -0.003 0.000 0.344 53 M C -1.559 174.802 176.300 0.101 0.000 1.106 53 M CA -0.906 54.406 55.300 0.021 0.000 1.010 53 M CB 1.596 34.182 32.600 -0.022 0.000 1.649 53 M HN 0.574 nan 8.290 nan 0.000 0.443 54 L N 5.684 127.002 121.223 0.158 0.000 2.283 54 L HA 0.670 5.008 4.340 -0.003 0.000 0.281 54 L C -0.930 176.150 176.870 0.350 0.000 1.033 54 L CA 0.054 55.063 54.840 0.281 0.000 0.848 54 L CB 0.833 43.090 42.059 0.330 0.000 1.226 54 L HN 0.760 nan 8.230 nan 0.000 0.429 55 A N 5.333 128.334 122.820 0.302 0.000 2.276 55 A HA 0.647 4.965 4.320 -0.003 0.000 0.316 55 A C -0.553 177.198 177.584 0.279 0.000 1.229 55 A CA -0.466 51.662 52.037 0.150 0.000 0.851 55 A CB -0.088 18.952 19.000 0.068 0.000 1.165 55 A HN 0.749 nan 8.150 nan 0.000 0.513 56 F N 1.257 121.196 119.950 -0.018 0.000 2.623 56 F HA 0.304 4.829 4.527 -0.003 0.000 0.361 56 F C 0.300 176.098 175.800 -0.003 0.000 1.469 56 F CA -0.932 57.039 58.000 -0.049 0.000 1.126 56 F CB 0.531 39.447 39.000 -0.140 0.000 1.221 56 F HN 0.449 nan 8.300 nan 0.000 0.536 57 D N -1.003 119.258 120.400 -0.231 0.000 2.349 57 D HA -0.099 4.539 4.640 -0.003 0.000 0.214 57 D C 1.281 177.667 176.300 0.143 0.000 1.063 57 D CA 0.212 54.155 54.000 -0.095 0.000 0.847 57 D CB -0.685 40.044 40.800 -0.117 0.000 0.933 57 D HN 0.524 nan 8.370 nan 0.000 0.513 58 H N 1.117 120.293 119.070 0.177 0.000 2.457 58 H HA -0.041 4.513 4.556 -0.003 0.000 0.297 58 H C 2.186 177.454 175.328 -0.101 0.000 1.092 58 H CA 1.234 57.335 56.048 0.089 0.000 1.309 58 H CB -0.356 29.426 29.762 0.034 0.000 1.382 58 H HN 0.342 nan 8.280 nan 0.000 0.535 59 G N 1.597 110.473 108.800 0.127 0.000 2.499 59 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.221 59 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.221 59 G C 1.570 176.515 174.900 0.076 0.000 1.109 59 G CA 0.972 46.104 45.100 0.053 0.000 0.749 59 G HN 0.650 nan 8.290 nan 0.000 0.568 60 Y N 1.042 121.417 120.300 0.125 0.000 2.207 60 Y HA -0.002 4.546 4.550 -0.003 0.000 0.287 60 Y C 1.920 177.981 175.900 0.268 0.000 1.156 60 Y CA 1.306 59.513 58.100 0.179 0.000 1.182 60 Y CB -0.625 37.939 38.460 0.173 0.000 0.979 60 Y HN 0.318 nan 8.280 nan 0.000 0.521 61 F N -1.807 117.916 119.950 -0.379 0.000 2.746 61 F HA 0.462 4.987 4.527 -0.003 0.000 0.320 61 F C 1.360 177.083 175.800 -0.128 0.000 1.097 61 F CA -0.411 57.447 58.000 -0.237 0.000 1.195 61 F CB -0.049 38.731 39.000 -0.367 0.000 1.056 61 F HN -0.021 nan 8.300 nan 0.000 0.562 62 Q N 1.334 120.733 119.800 -0.669 0.000 2.280 62 Q HA 0.371 4.710 4.340 -0.003 0.000 0.228 62 Q C 1.173 177.025 176.000 -0.247 0.000 0.857 62 Q CA 0.261 55.712 55.803 -0.586 0.000 0.939 62 Q CB 1.297 29.578 28.738 -0.762 0.000 1.114 62 Q HN 0.605 nan 8.270 nan 0.000 0.514 63 G N 2.169 110.883 108.800 -0.143 0.000 2.598 63 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.244 63 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.244 63 G C -2.479 172.393 174.900 -0.046 0.000 1.302 63 G CA -0.679 44.385 45.100 -0.060 0.000 0.903 63 G HN 0.118 nan 8.290 nan 0.000 0.575 64 P HA 0.330 nan 4.420 nan 0.000 0.241 64 P C 0.546 177.835 177.300 -0.018 0.000 1.760 64 P CA 0.110 63.205 63.100 -0.009 0.000 1.081 64 P CB 0.062 31.761 31.700 -0.002 0.000 1.975 65 T N 1.508 116.043 114.554 -0.031 0.000 2.856 65 T HA 0.028 4.377 4.350 -0.003 0.000 0.329 65 T C 0.590 175.297 174.700 0.012 0.000 1.094 65 T CA 0.506 62.589 62.100 -0.029 0.000 1.112 65 T CB -0.060 68.778 68.868 -0.049 0.000 1.009 65 T HN 0.237 nan 8.240 nan 0.000 0.550 66 T N 2.597 117.162 114.554 0.018 0.000 2.867 66 T HA 0.383 4.731 4.350 -0.003 0.000 0.297 66 T C 1.521 176.285 174.700 0.108 0.000 0.989 66 T CA 0.447 62.571 62.100 0.038 0.000 1.159 66 T CB 0.217 69.095 68.868 0.016 0.000 0.928 66 T HN 0.974 nan 8.240 nan 0.000 0.538 67 G N 2.526 111.389 108.800 0.104 0.000 2.241 67 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.244 67 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.244 67 G C 0.569 175.560 174.900 0.152 0.000 0.998 67 G CA 0.073 45.287 45.100 0.190 0.000 0.621 67 G HN 0.676 nan 8.290 nan 0.000 0.519 68 L N 0.476 121.741 121.223 0.071 0.000 2.769 68 L HA 0.425 4.763 4.340 -0.003 0.000 0.240 68 L C 1.979 178.855 176.870 0.010 0.000 1.163 68 L CA 0.269 55.104 54.840 -0.008 0.000 0.962 68 L CB 0.353 42.403 42.059 -0.016 0.000 1.258 68 L HN 0.106 nan 8.230 nan 0.000 0.513 69 E N 1.016 121.225 120.200 0.016 0.000 2.049 69 E HA -0.095 4.253 4.350 -0.003 0.000 0.198 69 E C 0.585 177.189 176.600 0.006 0.000 1.007 69 E CA 1.189 57.594 56.400 0.010 0.000 0.809 69 E CB 0.093 29.797 29.700 0.007 0.000 0.749 69 E HN 0.175 nan 8.360 nan 0.000 0.450 70 R N 0.762 121.259 120.500 -0.005 0.000 2.443 70 R HA 0.195 4.533 4.340 -0.003 0.000 0.287 70 R C 0.502 176.779 176.300 -0.037 0.000 1.425 70 R CA -0.204 55.889 56.100 -0.013 0.000 1.300 70 R CB 0.641 30.930 30.300 -0.018 0.000 1.129 70 R HN 0.120 nan 8.270 nan 0.000 0.577 71 I N 1.652 122.206 120.570 -0.026 0.000 2.194 71 I HA -0.336 3.833 4.170 -0.003 0.000 0.246 71 I C 1.919 177.978 176.117 -0.097 0.000 1.093 71 I CA 1.734 62.989 61.300 -0.074 0.000 1.355 71 I CB -0.645 37.367 38.000 0.020 0.000 1.046 71 I HN 0.479 nan 8.210 nan 0.000 0.413 72 D N 0.552 120.932 120.400 -0.033 0.000 2.221 72 D HA -0.197 4.441 4.640 -0.003 0.000 0.204 72 D C 2.074 178.325 176.300 -0.081 0.000 0.982 72 D CA 1.360 55.343 54.000 -0.030 0.000 0.857 72 D CB -0.303 40.500 40.800 0.005 0.000 0.934 72 D HN 0.405 nan 8.370 nan 0.000 0.475 73 I N -0.358 120.161 120.570 -0.086 0.000 3.136 73 I HA -0.039 4.129 4.170 -0.003 0.000 0.262 73 I C 2.104 178.147 176.117 -0.123 0.000 1.132 73 I CA 0.068 61.314 61.300 -0.090 0.000 1.450 73 I CB 0.035 38.002 38.000 -0.056 0.000 1.315 73 I HN -0.172 nan 8.210 nan 0.000 0.460 74 N N 0.823 119.455 118.700 -0.114 0.000 2.084 74 N HA -0.093 4.645 4.740 -0.003 0.000 0.190 74 N C 1.597 176.997 175.510 -0.183 0.000 1.030 74 N CA 1.539 54.522 53.050 -0.111 0.000 0.849 74 N CB 0.140 38.587 38.487 -0.068 0.000 1.012 74 N HN 0.142 nan 8.380 nan 0.000 0.423 75 I N -0.235 120.160 120.570 -0.291 0.000 3.265 75 I HA 0.159 4.327 4.170 -0.003 0.000 0.282 75 I C 2.030 177.603 176.117 -0.907 0.000 1.207 75 I CA 0.369 61.385 61.300 -0.474 0.000 1.449 75 I CB -1.363 36.295 38.000 -0.570 0.000 1.121 75 I HN 0.047 nan 8.210 nan 0.000 0.442 76 A N 2.694 125.008 122.820 -0.842 0.000 1.917 76 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 76 A C 0.017 177.066 177.584 -0.891 0.000 1.182 76 A CA 1.924 53.286 52.037 -1.125 0.000 0.633 76 A CB -2.073 16.683 19.000 -0.408 0.000 0.819 76 A HN 0.288 nan 8.150 nan 0.000 0.448 77 P HA -0.086 nan 4.420 nan 0.000 0.222 77 P C 1.314 178.528 177.300 -0.144 0.000 1.147 77 P CA 0.752 63.720 63.100 -0.220 0.000 0.790 77 P CB -0.167 31.458 31.700 -0.125 0.000 0.780 78 L N -2.571 118.485 121.223 -0.277 0.000 2.313 78 L HA -0.051 4.287 4.340 -0.003 0.000 0.214 78 L C 2.325 179.270 176.870 0.126 0.000 1.119 78 L CA 0.771 55.598 54.840 -0.021 0.000 0.809 78 L CB -0.844 41.172 42.059 -0.072 0.000 0.933 78 L HN -0.112 nan 8.230 nan 0.000 0.449 79 F N 1.501 121.453 119.950 0.004 0.000 2.065 79 F HA -0.264 4.260 4.527 -0.004 0.000 0.298 79 F C 2.533 178.301 175.800 -0.053 0.000 1.112 79 F CA 1.418 59.411 58.000 -0.011 0.000 1.212 79 F CB -1.191 37.794 39.000 -0.025 0.000 0.975 79 F HN 0.277 nan 8.300 nan 0.000 0.476 80 E N -0.861 119.350 120.200 0.018 0.000 2.331 80 E HA -0.205 4.143 4.350 -0.003 0.000 0.199 80 E C 0.964 177.389 176.600 -0.291 0.000 1.008 80 E CA 1.568 57.848 56.400 -0.201 0.000 0.843 80 E CB -0.679 28.802 29.700 -0.364 0.000 0.761 80 E HN 0.565 nan 8.360 nan 0.000 0.507 81 H N 0.189 119.302 119.070 0.071 0.000 2.520 81 H HA 0.501 5.055 4.556 -0.004 0.000 0.284 81 H C 0.121 175.469 175.328 0.033 0.000 1.037 81 H CA 0.226 56.297 56.048 0.039 0.000 1.168 81 H CB 0.387 30.167 29.762 0.029 0.000 1.497 81 H HN 0.155 nan 8.280 nan 0.000 0.547 82 A N 0.627 123.521 122.820 0.124 0.000 2.340 82 A HA 0.272 4.590 4.320 -0.003 0.000 0.331 82 A C 0.447 178.056 177.584 0.041 0.000 1.140 82 A CA -0.661 51.434 52.037 0.096 0.000 0.801 82 A CB 1.467 20.558 19.000 0.151 0.000 1.234 82 A HN 0.003 nan 8.150 nan 0.000 0.469 83 D N -0.183 120.225 120.400 0.013 0.000 2.137 83 D HA 0.062 4.701 4.640 -0.003 0.000 0.202 83 D C 0.301 176.588 176.300 -0.021 0.000 0.970 83 D CA 1.743 55.742 54.000 -0.002 0.000 0.837 83 D CB 0.469 41.270 40.800 0.002 0.000 0.981 83 D HN 0.300 nan 8.370 nan 0.000 0.475 84 V N 0.579 120.478 119.914 -0.025 0.000 2.932 84 V HA 0.350 4.468 4.120 -0.003 0.000 0.307 84 V C -1.560 174.528 176.094 -0.009 0.000 1.147 84 V CA -0.813 61.458 62.300 -0.048 0.000 0.951 84 V CB 2.150 33.904 31.823 -0.114 0.000 1.031 84 V HN -0.114 nan 8.190 nan 0.000 0.426 85 L N 5.871 127.078 121.223 -0.026 0.000 2.344 85 L HA 0.691 5.029 4.340 -0.003 0.000 0.272 85 L C -0.300 176.497 176.870 -0.120 0.000 1.035 85 L CA -0.566 54.282 54.840 0.013 0.000 0.807 85 L CB 1.775 43.827 42.059 -0.012 0.000 1.237 85 L HN 0.752 nan 8.230 nan 0.000 0.442 86 M N 4.227 123.686 119.600 -0.235 0.000 2.151 86 M HA 0.559 5.037 4.480 -0.003 0.000 0.290 86 M C -0.965 174.887 176.300 -0.746 0.000 0.965 86 M CA -0.259 54.821 55.300 -0.367 0.000 0.930 86 M CB 1.251 33.717 32.600 -0.224 0.000 1.560 86 M HN 0.903 nan 8.290 nan 0.000 0.438 87 C N 0.235 119.148 119.300 -0.645 0.000 3.335 87 C HA 0.908 5.366 4.460 -0.003 0.000 0.356 87 C C 0.436 175.237 174.990 -0.314 0.000 1.570 87 C CA -0.202 58.409 59.018 -0.679 0.000 1.271 87 C CB 1.394 28.575 27.740 -0.933 0.000 1.873 87 C HN 0.916 nan 8.230 nan 0.000 0.439 88 T N -0.959 113.483 114.554 -0.188 0.000 2.816 88 T HA 0.376 4.725 4.350 -0.003 0.000 0.282 88 T C 1.097 175.749 174.700 -0.080 0.000 0.993 88 T CA -0.007 62.030 62.100 -0.105 0.000 0.994 88 T CB 0.647 69.502 68.868 -0.022 0.000 1.025 88 T HN 1.097 nan 8.240 nan 0.000 0.529 89 R N 0.240 120.702 120.500 -0.063 0.000 2.148 89 R HA 0.103 4.442 4.340 -0.003 0.000 0.223 89 R C 2.233 178.524 176.300 -0.016 0.000 1.088 89 R CA 1.122 57.194 56.100 -0.045 0.000 0.985 89 R CB -1.074 29.200 30.300 -0.044 0.000 0.880 89 R HN 0.702 nan 8.270 nan 0.000 0.451 90 G N 1.969 110.768 108.800 -0.002 0.000 2.414 90 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.215 90 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.215 90 G C 1.482 176.402 174.900 0.035 0.000 1.188 90 G CA 0.588 45.699 45.100 0.019 0.000 0.783 90 G HN 0.139 nan 8.290 nan 0.000 0.537 91 I N 0.488 121.086 120.570 0.048 0.000 2.179 91 I HA -0.081 4.087 4.170 -0.003 0.000 0.242 91 I C 2.715 178.888 176.117 0.093 0.000 1.088 91 I CA 0.814 62.169 61.300 0.092 0.000 1.357 91 I CB -0.885 37.199 38.000 0.139 0.000 1.051 91 I HN 0.149 nan 8.210 nan 0.000 0.409 92 L N 1.079 122.330 121.223 0.047 0.000 1.990 92 L HA -0.241 4.097 4.340 -0.003 0.000 0.213 92 L C 2.763 179.648 176.870 0.024 0.000 1.072 92 L CA 1.951 56.805 54.840 0.023 0.000 0.755 92 L CB -0.555 41.485 42.059 -0.033 0.000 0.889 92 L HN 0.108 nan 8.230 nan 0.000 0.432 93 R N -0.862 119.648 120.500 0.017 0.000 2.075 93 R HA -0.109 4.230 4.340 -0.003 0.000 0.232 93 R C 2.374 178.692 176.300 0.030 0.000 1.126 93 R CA 1.594 57.704 56.100 0.017 0.000 0.963 93 R CB -0.420 29.886 30.300 0.010 0.000 0.858 93 R HN 0.661 nan 8.270 nan 0.000 0.435 94 S N 0.033 115.758 115.700 0.041 0.000 2.371 94 S HA -0.069 4.399 4.470 -0.003 0.000 0.224 94 S C 1.839 176.474 174.600 0.059 0.000 1.029 94 S CA 1.163 59.390 58.200 0.046 0.000 0.978 94 S CB -0.012 63.216 63.200 0.047 0.000 0.833 94 S HN 0.263 nan 8.310 nan 0.000 0.466 95 V N -1.832 118.133 119.914 0.085 0.000 3.382 95 V HA 0.521 4.639 4.120 -0.003 0.000 0.296 95 V C -0.200 175.990 176.094 0.160 0.000 1.529 95 V CA -0.656 61.708 62.300 0.106 0.000 1.048 95 V CB 0.174 32.060 31.823 0.105 0.000 0.878 95 V HN 0.245 nan 8.190 nan 0.000 0.442 96 V N 2.736 122.732 119.914 0.136 0.000 2.370 96 V HA 0.499 4.618 4.120 -0.003 0.000 0.279 96 V C -2.454 173.682 176.094 0.069 0.000 1.029 96 V CA -1.757 60.615 62.300 0.120 0.000 0.870 96 V CB 1.253 33.071 31.823 -0.007 0.000 0.984 96 V HN 0.270 nan 8.190 nan 0.000 0.451 97 P HA 0.245 nan 4.420 nan 0.000 0.276 97 P C -2.109 175.204 177.300 0.021 0.000 1.243 97 P CA -1.436 61.705 63.100 0.067 0.000 0.768 97 P CB 0.553 32.312 31.700 0.099 0.000 0.856 98 P HA -0.209 nan 4.420 nan 0.000 0.216 98 P C 1.054 178.353 177.300 -0.002 0.000 1.150 98 P CA 1.581 64.678 63.100 -0.005 0.000 0.843 98 P CB -0.259 31.442 31.700 0.002 0.000 0.787 99 A N -1.159 121.669 122.820 0.014 0.000 2.239 99 A HA -0.077 4.242 4.320 -0.003 0.000 0.209 99 A C 1.851 179.448 177.584 0.022 0.000 1.171 99 A CA 1.387 53.434 52.037 0.017 0.000 0.768 99 A CB -1.584 17.429 19.000 0.022 0.000 0.790 99 A HN 0.183 nan 8.150 nan 0.000 0.478 100 T N 0.158 114.725 114.554 0.022 0.000 2.897 100 T HA -0.152 4.196 4.350 -0.003 0.000 0.271 100 T C 1.064 175.766 174.700 0.004 0.000 1.084 100 T CA 1.048 63.169 62.100 0.035 0.000 1.123 100 T CB -0.493 68.362 68.868 -0.022 0.000 0.865 100 T HN 0.683 nan 8.240 nan 0.000 0.496 101 N N 0.757 119.449 118.700 -0.012 0.000 2.716 101 N HA -0.178 4.560 4.740 -0.003 0.000 0.250 101 N C -0.318 175.182 175.510 -0.018 0.000 1.033 101 N CA 0.425 53.468 53.050 -0.011 0.000 0.727 101 N CB -0.725 37.763 38.487 0.002 0.000 0.950 101 N HN 0.393 nan 8.380 nan 0.000 0.541 102 R N -0.065 120.409 120.500 -0.042 0.000 2.637 102 R HA 0.602 4.940 4.340 -0.003 0.000 0.291 102 R C -2.417 173.849 176.300 -0.057 0.000 0.963 102 R CA -1.942 54.132 56.100 -0.044 0.000 0.901 102 R CB 1.090 31.360 30.300 -0.051 0.000 1.160 102 R HN -0.029 nan 8.270 nan 0.000 0.457 103 P HA 0.016 nan 4.420 nan 0.000 0.268 103 P C -1.149 176.107 177.300 -0.073 0.000 1.204 103 P CA -0.343 62.726 63.100 -0.051 0.000 0.768 103 P CB 0.787 32.459 31.700 -0.046 0.000 0.842 104 V N 1.653 121.520 119.914 -0.079 0.000 2.715 104 V HA 0.587 4.706 4.120 -0.003 0.000 0.310 104 V C -0.764 175.270 176.094 -0.100 0.000 1.054 104 V CA -0.861 61.377 62.300 -0.103 0.000 0.928 104 V CB 2.371 34.122 31.823 -0.119 0.000 1.007 104 V HN 0.166 nan 8.190 nan 0.000 0.437 105 V N 6.213 126.054 119.914 -0.121 0.000 2.313 105 V HA 0.389 4.507 4.120 -0.003 0.000 0.278 105 V C 0.194 176.201 176.094 -0.144 0.000 1.017 105 V CA -0.415 61.816 62.300 -0.116 0.000 0.823 105 V CB 1.118 32.873 31.823 -0.113 0.000 1.010 105 V HN 0.844 nan 8.190 nan 0.000 0.443 106 L N 5.025 126.172 121.223 -0.127 0.000 2.410 106 L HA 0.359 4.697 4.340 -0.003 0.000 0.273 106 L C 0.812 177.587 176.870 -0.159 0.000 1.152 106 L CA -0.299 54.455 54.840 -0.142 0.000 0.855 106 L CB 0.674 42.666 42.059 -0.112 0.000 1.129 106 L HN 0.648 nan 8.230 nan 0.000 0.463 107 R N 4.009 124.392 120.500 -0.195 0.000 2.296 107 R HA 0.279 4.617 4.340 -0.003 0.000 0.323 107 R C 0.009 176.166 176.300 -0.239 0.000 1.067 107 R CA 0.385 56.340 56.100 -0.240 0.000 0.946 107 R CB 0.872 30.997 30.300 -0.293 0.000 0.991 107 R HN 0.635 nan 8.270 nan 0.000 0.448 108 A N 3.420 126.106 122.820 -0.223 0.000 2.594 108 A HA 0.272 4.590 4.320 -0.003 0.000 0.287 108 A C -0.375 177.101 177.584 -0.180 0.000 1.227 108 A CA 0.055 51.989 52.037 -0.173 0.000 0.952 108 A CB -0.121 18.806 19.000 -0.121 0.000 1.161 108 A HN 0.805 nan 8.150 nan 0.000 0.524 109 S N -1.663 113.871 115.700 -0.277 0.000 2.634 109 S HA 0.948 5.416 4.470 -0.003 0.000 0.296 109 S C 0.035 174.443 174.600 -0.320 0.000 1.104 109 S CA -0.154 57.911 58.200 -0.224 0.000 0.920 109 S CB 1.992 65.089 63.200 -0.172 0.000 1.111 109 S HN 1.538 nan 8.310 nan 0.000 0.493 110 G N -0.668 108.079 108.800 -0.090 0.000 2.335 110 G HA2 0.628 4.586 3.960 -0.003 0.000 0.291 110 G HA3 0.628 4.586 3.960 -0.003 0.000 0.291 110 G C -0.005 174.966 174.900 0.119 0.000 1.261 110 G CA 0.239 45.399 45.100 0.100 0.000 0.871 110 G HN 2.125 nan 8.290 nan 0.000 0.491 111 A N -1.149 121.756 122.820 0.141 0.000 3.168 111 A HA -0.073 4.245 4.320 -0.003 0.000 0.249 111 A C 0.394 178.014 177.584 0.061 0.000 1.280 111 A CA 1.798 53.879 52.037 0.073 0.000 1.128 111 A CB -2.504 16.506 19.000 0.016 0.000 1.160 111 A HN 2.485 nan 8.150 nan 0.000 0.900 112 N N 0.178 118.952 118.700 0.123 0.000 2.432 112 N HA 0.807 5.546 4.740 -0.003 0.000 0.292 112 N C -0.350 175.257 175.510 0.162 0.000 1.193 112 N CA 0.048 53.152 53.050 0.089 0.000 0.878 112 N CB 1.430 39.938 38.487 0.035 0.000 1.252 112 N HN 0.587 nan 8.380 nan 0.000 0.520 113 S N -0.831 114.951 115.700 0.137 0.000 2.667 113 S HA 0.423 4.892 4.470 -0.003 0.000 0.292 113 S C 1.200 175.902 174.600 0.170 0.000 1.126 113 S CA -0.984 57.302 58.200 0.143 0.000 0.881 113 S CB 0.961 64.206 63.200 0.075 0.000 1.132 113 S HN 0.679 nan 8.310 nan 0.000 0.492 114 I N -1.283 119.359 120.570 0.120 0.000 3.444 114 I HA 0.150 4.318 4.170 -0.003 0.000 0.287 114 I C 0.668 176.826 176.117 0.068 0.000 1.302 114 I CA 0.854 62.219 61.300 0.108 0.000 1.368 114 I CB -0.560 37.450 38.000 0.018 0.000 1.048 114 I HN 0.450 nan 8.210 nan 0.000 0.487 115 L N 1.159 122.415 121.223 0.055 0.000 2.592 115 L HA 0.417 4.755 4.340 -0.003 0.000 0.227 115 L C 1.113 178.008 176.870 0.042 0.000 1.127 115 L CA 0.110 54.974 54.840 0.039 0.000 0.884 115 L CB -0.233 41.844 42.059 0.030 0.000 1.065 115 L HN 0.438 nan 8.230 nan 0.000 0.457 116 A N -0.295 122.555 122.820 0.051 0.000 2.566 116 A HA 0.467 4.786 4.320 -0.003 0.000 0.291 116 A C -0.896 176.716 177.584 0.048 0.000 1.278 116 A CA -0.491 51.573 52.037 0.045 0.000 0.711 116 A CB 0.757 19.779 19.000 0.036 0.000 1.332 116 A HN 0.032 nan 8.150 nan 0.000 0.478 117 E N -0.211 120.019 120.200 0.051 0.000 2.480 117 E HA 0.138 4.486 4.350 -0.003 0.000 0.258 117 E C 0.598 177.192 176.600 -0.009 0.000 0.984 117 E CA 0.022 56.453 56.400 0.053 0.000 0.930 117 E CB 0.472 30.264 29.700 0.153 0.000 0.936 117 E HN 0.642 nan 8.360 nan 0.000 0.466 118 L N 4.006 125.204 121.223 -0.042 0.000 2.083 118 L HA -0.126 4.213 4.340 -0.003 0.000 0.209 118 L C 1.844 178.474 176.870 -0.400 0.000 1.083 118 L CA 2.330 57.100 54.840 -0.118 0.000 0.752 118 L CB -0.509 41.522 42.059 -0.046 0.000 0.899 118 L HN 0.699 nan 8.230 nan 0.000 0.433 119 S N -1.331 114.040 115.700 -0.548 0.000 2.607 119 S HA -0.018 4.450 4.470 -0.003 0.000 0.224 119 S C 1.167 175.501 174.600 -0.443 0.000 0.969 119 S CA 0.117 57.649 58.200 -1.112 0.000 0.927 119 S CB -0.965 61.822 63.200 -0.689 0.000 0.772 119 S HN 0.508 nan 8.310 nan 0.000 0.533 120 N N 3.082 121.594 118.700 -0.312 0.000 2.971 120 N HA 0.141 4.879 4.740 -0.003 0.000 0.294 120 N C -0.695 174.657 175.510 -0.263 0.000 1.210 120 N CA 0.184 52.918 53.050 -0.528 0.000 1.157 120 N CB -0.348 37.767 38.487 -0.620 0.000 1.450 120 N HN 0.569 nan 8.380 nan 0.000 0.527 121 E N 0.116 120.240 120.200 -0.126 0.000 2.221 121 E HA 0.736 5.084 4.350 -0.003 0.000 0.268 121 E C -0.941 175.646 176.600 -0.021 0.000 0.933 121 E CA -1.076 55.323 56.400 -0.002 0.000 0.809 121 E CB 1.705 31.488 29.700 0.138 0.000 1.190 121 E HN 0.436 nan 8.360 nan 0.000 0.406 122 A N 1.255 124.065 122.820 -0.016 0.000 2.479 122 A HA 0.502 4.820 4.320 -0.003 0.000 0.296 122 A C -0.737 176.829 177.584 -0.030 0.000 1.121 122 A CA -0.676 51.346 52.037 -0.024 0.000 0.743 122 A CB 1.154 20.137 19.000 -0.029 0.000 1.323 122 A HN 0.365 nan 8.150 nan 0.000 0.415 123 V N 1.073 120.967 119.914 -0.034 0.000 2.540 123 V HA 0.260 4.378 4.120 -0.003 0.000 0.297 123 V C 1.308 177.374 176.094 -0.048 0.000 1.024 123 V CA 1.217 63.489 62.300 -0.047 0.000 1.105 123 V CB 0.836 32.634 31.823 -0.042 0.000 0.938 123 V HN 1.187 nan 8.190 nan 0.000 0.482 124 A N 5.912 128.692 122.820 -0.068 0.000 2.348 124 A HA 0.592 4.910 4.320 -0.003 0.000 0.224 124 A C 0.069 177.621 177.584 -0.053 0.000 1.227 124 A CA 0.200 52.202 52.037 -0.059 0.000 0.885 124 A CB -0.064 18.885 19.000 -0.085 0.000 0.933 124 A HN 0.915 nan 8.150 nan 0.000 0.506 125 L N -3.769 117.421 121.223 -0.055 0.000 2.710 125 L HA 0.662 5.000 4.340 -0.003 0.000 0.260 125 L C -0.403 176.443 176.870 -0.040 0.000 0.993 125 L CA -1.034 53.779 54.840 -0.044 0.000 0.877 125 L CB 0.749 42.777 42.059 -0.051 0.000 1.461 125 L HN 0.071 nan 8.230 nan 0.000 0.413 126 S N 0.564 116.245 115.700 -0.031 0.000 2.601 126 S HA 0.428 4.896 4.470 -0.003 0.000 0.271 126 S C 1.023 175.605 174.600 -0.030 0.000 1.305 126 S CA -0.070 58.113 58.200 -0.028 0.000 1.022 126 S CB 0.918 64.106 63.200 -0.021 0.000 0.940 126 S HN 0.922 nan 8.310 nan 0.000 0.525 127 M N 1.422 121.005 119.600 -0.028 0.000 2.202 127 M HA -0.091 4.387 4.480 -0.003 0.000 0.262 127 M C 1.461 177.747 176.300 -0.022 0.000 1.063 127 M CA 2.029 57.313 55.300 -0.027 0.000 1.097 127 M CB -1.101 31.485 32.600 -0.024 0.000 1.382 127 M HN 0.966 nan 8.290 nan 0.000 0.413 128 D N -0.354 120.035 120.400 -0.019 0.000 2.106 128 D HA -0.256 4.383 4.640 -0.003 0.000 0.191 128 D C 1.670 177.960 176.300 -0.017 0.000 0.997 128 D CA 2.064 56.055 54.000 -0.016 0.000 0.834 128 D CB -0.305 40.487 40.800 -0.014 0.000 0.956 128 D HN 0.493 nan 8.370 nan 0.000 0.448 129 D N -1.007 119.381 120.400 -0.020 0.000 2.178 129 D HA 0.001 4.639 4.640 -0.003 0.000 0.202 129 D C 1.969 178.254 176.300 -0.026 0.000 0.974 129 D CA 1.277 55.265 54.000 -0.021 0.000 0.841 129 D CB -0.406 40.380 40.800 -0.023 0.000 0.953 129 D HN 0.306 nan 8.370 nan 0.000 0.478 130 A N -0.147 122.655 122.820 -0.031 0.000 1.933 130 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 130 A C 2.470 180.037 177.584 -0.028 0.000 1.175 130 A CA 1.395 53.410 52.037 -0.036 0.000 0.628 130 A CB -0.715 18.261 19.000 -0.040 0.000 0.814 130 A HN 0.202 nan 8.150 nan 0.000 0.444 131 V N -0.270 119.631 119.914 -0.021 0.000 2.453 131 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 131 V C 2.582 178.669 176.094 -0.012 0.000 1.048 131 V CA 2.022 64.314 62.300 -0.014 0.000 1.049 131 V CB -0.695 31.122 31.823 -0.010 0.000 0.672 131 V HN 0.669 nan 8.190 nan 0.000 0.457 132 R N -0.242 120.250 120.500 -0.014 0.000 2.189 132 R HA -0.030 4.308 4.340 -0.003 0.000 0.223 132 R C 1.730 178.022 176.300 -0.014 0.000 1.092 132 R CA 1.149 57.241 56.100 -0.012 0.000 0.989 132 R CB -0.059 30.234 30.300 -0.012 0.000 0.876 132 R HN 0.440 nan 8.270 nan 0.000 0.457 133 L N 0.689 121.900 121.223 -0.020 0.000 2.653 133 L HA 0.110 4.448 4.340 -0.003 0.000 0.231 133 L C 0.074 176.929 176.870 -0.024 0.000 1.153 133 L CA -0.230 54.596 54.840 -0.024 0.000 0.933 133 L CB -0.020 42.020 42.059 -0.033 0.000 1.175 133 L HN 0.265 nan 8.230 nan 0.000 0.473 134 N N 0.405 119.094 118.700 -0.017 0.000 2.740 134 N HA -0.179 4.560 4.740 -0.003 0.000 0.248 134 N C -0.208 175.289 175.510 -0.022 0.000 1.062 134 N CA 0.563 53.605 53.050 -0.013 0.000 0.704 134 N CB -0.890 37.590 38.487 -0.011 0.000 0.968 134 N HN 0.193 nan 8.380 nan 0.000 0.547 135 S N -0.738 114.946 115.700 -0.028 0.000 2.603 135 S HA 0.196 4.664 4.470 -0.003 0.000 0.268 135 S C 1.422 176.004 174.600 -0.029 0.000 1.317 135 S CA -0.242 57.934 58.200 -0.039 0.000 1.012 135 S CB 1.305 64.477 63.200 -0.047 0.000 0.926 135 S HN 0.477 nan 8.310 nan 0.000 0.539 136 C N 1.285 120.563 119.300 -0.035 0.000 2.634 136 C HA 0.631 5.089 4.460 -0.003 0.000 0.268 136 C C 1.135 176.113 174.990 -0.021 0.000 1.322 136 C CA 0.169 59.173 59.018 -0.023 0.000 1.737 136 C CB -1.424 26.300 27.740 -0.027 0.000 1.976 136 C HN 0.901 nan 8.230 nan 0.000 0.547 137 A N -0.243 122.556 122.820 -0.036 0.000 2.586 137 A HA 0.625 4.943 4.320 -0.003 0.000 0.291 137 A C -1.222 176.330 177.584 -0.054 0.000 1.062 137 A CA -0.167 51.850 52.037 -0.034 0.000 0.666 137 A CB 0.461 19.449 19.000 -0.020 0.000 1.281 137 A HN 0.601 nan 8.150 nan 0.000 0.421 138 V N -1.926 117.955 119.914 -0.055 0.000 2.715 138 V HA 1.004 5.122 4.120 -0.003 0.000 0.310 138 V C 0.094 176.140 176.094 -0.080 0.000 1.054 138 V CA -0.246 62.010 62.300 -0.074 0.000 0.928 138 V CB 1.136 32.919 31.823 -0.068 0.000 1.007 138 V HN 2.332 nan 8.190 nan 0.000 0.437 139 A N 2.445 125.201 122.820 -0.106 0.000 2.401 139 A HA 1.082 5.401 4.320 -0.003 0.000 0.310 139 A C -0.187 177.314 177.584 -0.138 0.000 1.075 139 A CA -0.194 51.776 52.037 -0.113 0.000 0.746 139 A CB 1.776 20.704 19.000 -0.120 0.000 1.277 139 A HN 2.436 nan 8.150 nan 0.000 0.425 140 A N 0.911 123.656 122.820 -0.125 0.000 2.594 140 A HA 0.737 5.055 4.320 -0.003 0.000 0.291 140 A C -1.337 176.167 177.584 -0.132 0.000 1.105 140 A CA -0.596 51.359 52.037 -0.136 0.000 0.694 140 A CB 1.212 20.150 19.000 -0.104 0.000 1.291 140 A HN 0.706 nan 8.150 nan 0.000 0.410 141 Q N 0.306 120.022 119.800 -0.141 0.000 2.230 141 Q HA 0.495 4.833 4.340 -0.003 0.000 0.253 141 Q C -0.815 175.020 176.000 -0.275 0.000 0.919 141 Q CA -0.449 55.203 55.803 -0.251 0.000 0.908 141 Q CB 2.097 30.627 28.738 -0.347 0.000 1.245 141 Q HN 0.722 nan 8.270 nan 0.000 0.437 142 V N 3.321 123.047 119.914 -0.313 0.000 2.581 142 V HA 0.407 4.525 4.120 -0.003 0.000 0.303 142 V C -1.578 174.346 176.094 -0.284 0.000 1.041 142 V CA -0.444 61.745 62.300 -0.186 0.000 0.907 142 V CB 1.126 32.903 31.823 -0.078 0.000 0.994 142 V HN 0.726 nan 8.190 nan 0.000 0.442 143 Y N 6.507 126.865 120.300 0.096 0.000 2.638 143 Y HA 0.484 5.032 4.550 -0.003 0.000 0.367 143 Y C 0.401 176.387 175.900 0.143 0.000 1.001 143 Y CA -1.002 57.179 58.100 0.134 0.000 1.133 143 Y CB 0.469 39.005 38.460 0.126 0.000 1.199 143 Y HN 0.393 nan 8.280 nan 0.000 0.642 144 I N 1.043 121.759 120.570 0.244 0.000 2.775 144 I HA 0.045 4.213 4.170 -0.003 0.000 0.290 144 I C 1.468 177.758 176.117 0.287 0.000 1.203 144 I CA 1.080 62.503 61.300 0.205 0.000 1.433 144 I CB 0.024 38.076 38.000 0.085 0.000 1.354 144 I HN 0.832 nan 8.210 nan 0.000 0.579 145 G N 4.457 113.377 108.800 0.200 0.000 2.234 145 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.260 145 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.260 145 G C 0.533 175.497 174.900 0.107 0.000 0.987 145 G CA 0.431 45.621 45.100 0.151 0.000 0.625 145 G HN 0.603 nan 8.290 nan 0.000 0.532 146 S N -0.584 115.204 115.700 0.146 0.000 2.686 146 S HA 0.470 4.939 4.470 -0.003 0.000 0.270 146 S C 1.274 175.884 174.600 0.018 0.000 1.194 146 S CA 0.346 58.596 58.200 0.084 0.000 0.990 146 S CB 1.659 64.923 63.200 0.107 0.000 1.029 146 S HN 0.474 nan 8.310 nan 0.000 0.560 147 E N -0.423 119.738 120.200 -0.066 0.000 2.106 147 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 147 E C -0.140 176.260 176.600 -0.333 0.000 0.984 147 E CA 1.306 57.563 56.400 -0.239 0.000 0.806 147 E CB -0.062 29.413 29.700 -0.376 0.000 0.750 147 E HN 0.692 nan 8.360 nan 0.000 0.458 148 Y N 0.728 121.029 120.300 0.002 0.000 2.801 148 Y HA 0.179 4.727 4.550 -0.003 0.000 0.318 148 Y C 1.358 177.319 175.900 0.102 0.000 1.073 148 Y CA -0.243 57.878 58.100 0.035 0.000 1.360 148 Y CB 0.229 38.679 38.460 -0.017 0.000 1.220 148 Y HN 0.150 nan 8.280 nan 0.000 0.536 149 E N -0.191 120.133 120.200 0.206 0.000 2.153 149 E HA -0.297 4.051 4.350 -0.003 0.000 0.194 149 E C 1.536 178.263 176.600 0.212 0.000 0.988 149 E CA 1.456 57.991 56.400 0.225 0.000 0.811 149 E CB 0.078 29.882 29.700 0.173 0.000 0.746 149 E HN 0.701 nan 8.360 nan 0.000 0.466 150 H N 0.340 119.476 119.070 0.109 0.000 2.299 150 H HA -0.121 4.434 4.556 -0.003 0.000 0.302 150 H C 2.160 177.548 175.328 0.099 0.000 1.078 150 H CA 2.294 58.393 56.048 0.085 0.000 1.323 150 H CB -0.106 29.695 29.762 0.065 0.000 1.381 150 H HN 0.076 nan 8.280 nan 0.000 0.498 151 Q N 0.492 120.378 119.800 0.145 0.000 2.084 151 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 151 Q C 2.586 178.611 176.000 0.041 0.000 0.978 151 Q CA 2.078 57.921 55.803 0.066 0.000 0.844 151 Q CB -0.610 28.218 28.738 0.150 0.000 0.898 151 Q HN 0.620 nan 8.270 nan 0.000 0.426 152 S N -0.684 115.092 115.700 0.127 0.000 2.370 152 S HA -0.164 4.304 4.470 -0.003 0.000 0.226 152 S C 1.996 176.616 174.600 0.034 0.000 1.033 152 S CA 1.443 59.723 58.200 0.133 0.000 1.011 152 S CB -0.641 62.724 63.200 0.276 0.000 0.852 152 S HN 0.452 nan 8.310 nan 0.000 0.457 153 I N 1.549 122.118 120.570 -0.000 0.000 2.286 153 I HA -0.084 4.084 4.170 -0.003 0.000 0.245 153 I C 2.762 178.831 176.117 -0.080 0.000 1.104 153 I CA 1.098 62.373 61.300 -0.042 0.000 1.397 153 I CB -0.275 37.700 38.000 -0.042 0.000 1.072 153 I HN 0.228 nan 8.210 nan 0.000 0.417 154 K N 0.760 121.078 120.400 -0.138 0.000 2.103 154 K HA -0.195 4.124 4.320 -0.003 0.000 0.207 154 K C 1.896 178.452 176.600 -0.072 0.000 1.048 154 K CA 1.510 57.716 56.287 -0.134 0.000 0.930 154 K CB -0.230 32.161 32.500 -0.181 0.000 0.716 154 K HN 0.299 nan 8.250 nan 0.000 0.444 155 N N 1.018 119.688 118.700 -0.051 0.000 2.084 155 N HA -0.148 4.590 4.740 -0.003 0.000 0.190 155 N C 1.720 177.204 175.510 -0.045 0.000 1.030 155 N CA 1.023 54.050 53.050 -0.038 0.000 0.849 155 N CB -0.243 38.230 38.487 -0.023 0.000 1.012 155 N HN 0.081 nan 8.380 nan 0.000 0.423 156 I N 1.419 121.961 120.570 -0.045 0.000 2.163 156 I HA -0.190 3.979 4.170 -0.003 0.000 0.243 156 I C 2.274 178.365 176.117 -0.044 0.000 1.085 156 I CA 0.736 62.008 61.300 -0.047 0.000 1.347 156 I CB -1.006 36.967 38.000 -0.047 0.000 1.044 156 I HN 0.093 nan 8.210 nan 0.000 0.408 157 I N 0.503 121.046 120.570 -0.046 0.000 2.118 157 I HA -0.402 3.766 4.170 -0.003 0.000 0.241 157 I C 2.762 178.857 176.117 -0.036 0.000 1.070 157 I CA 1.880 63.156 61.300 -0.041 0.000 1.327 157 I CB -0.351 37.621 38.000 -0.047 0.000 1.034 157 I HN 0.376 nan 8.210 nan 0.000 0.405 158 Q N 1.000 120.777 119.800 -0.038 0.000 2.170 158 Q HA -0.204 4.135 4.340 -0.003 0.000 0.203 158 Q C 2.281 178.262 176.000 -0.032 0.000 0.976 158 Q CA 1.486 57.269 55.803 -0.033 0.000 0.858 158 Q CB -0.098 28.620 28.738 -0.032 0.000 0.907 158 Q HN 0.538 nan 8.270 nan 0.000 0.433 159 L N 0.026 121.227 121.223 -0.037 0.000 2.093 159 L HA -0.141 4.198 4.340 -0.003 0.000 0.208 159 L C 2.405 179.255 176.870 -0.033 0.000 1.085 159 L CA 0.716 55.533 54.840 -0.038 0.000 0.755 159 L CB -0.270 41.761 42.059 -0.046 0.000 0.904 159 L HN 0.172 nan 8.230 nan 0.000 0.435 160 V N -0.468 119.427 119.914 -0.032 0.000 2.358 160 V HA -0.277 3.842 4.120 -0.003 0.000 0.246 160 V C 2.101 178.181 176.094 -0.024 0.000 1.047 160 V CA 1.753 64.036 62.300 -0.028 0.000 1.035 160 V CB -0.521 31.285 31.823 -0.029 0.000 0.658 160 V HN 0.405 nan 8.190 nan 0.000 0.452 161 D N 0.583 120.969 120.400 -0.023 0.000 2.133 161 D HA -0.166 4.473 4.640 -0.003 0.000 0.195 161 D C 2.194 178.483 176.300 -0.018 0.000 0.997 161 D CA 1.852 55.840 54.000 -0.019 0.000 0.840 161 D CB -0.269 40.520 40.800 -0.019 0.000 0.947 161 D HN 0.457 nan 8.370 nan 0.000 0.452 162 A N 0.353 123.161 122.820 -0.020 0.000 1.929 162 A HA 0.078 4.396 4.320 -0.003 0.000 0.216 162 A C 2.354 179.927 177.584 -0.018 0.000 1.176 162 A CA 1.787 53.812 52.037 -0.019 0.000 0.628 162 A CB -0.852 18.135 19.000 -0.021 0.000 0.816 162 A HN 0.296 nan 8.150 nan 0.000 0.444 163 G N -1.027 107.760 108.800 -0.021 0.000 2.422 163 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.218 163 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.218 163 G C 1.432 176.323 174.900 -0.015 0.000 1.140 163 G CA 1.105 46.194 45.100 -0.019 0.000 0.775 163 G HN 0.321 nan 8.290 nan 0.000 0.545 164 M N 0.468 120.059 119.600 -0.016 0.000 2.319 164 M HA 0.089 4.567 4.480 -0.003 0.000 0.265 164 M C 2.264 178.558 176.300 -0.010 0.000 1.068 164 M CA 0.844 56.136 55.300 -0.014 0.000 1.118 164 M CB -0.612 31.979 32.600 -0.015 0.000 1.395 164 M HN 0.213 nan 8.290 nan 0.000 0.435 165 K N -0.877 119.517 120.400 -0.010 0.000 2.283 165 K HA -0.043 4.276 4.320 -0.003 0.000 0.202 165 K C 1.696 178.293 176.600 -0.005 0.000 1.048 165 K CA 0.863 57.145 56.287 -0.008 0.000 0.948 165 K CB 0.256 32.751 32.500 -0.009 0.000 0.742 165 K HN 0.147 nan 8.250 nan 0.000 0.458 166 V N -0.728 119.183 119.914 -0.005 0.000 3.398 166 V HA 0.173 4.291 4.120 -0.003 0.000 0.298 166 V C 0.453 176.550 176.094 0.005 0.000 1.496 166 V CA 0.709 63.008 62.300 -0.001 0.000 1.044 166 V CB 1.012 32.832 31.823 -0.004 0.000 0.880 166 V HN 0.509 nan 8.190 nan 0.000 0.443 167 G N 1.272 110.073 108.800 0.003 0.000 2.132 167 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.234 167 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.234 167 G C -0.093 174.807 174.900 -0.002 0.000 0.989 167 G CA 0.408 45.511 45.100 0.006 0.000 0.676 167 G HN 0.447 nan 8.290 nan 0.000 0.522 168 M N 1.682 121.277 119.600 -0.008 0.000 2.088 168 M HA 0.601 5.079 4.480 -0.003 0.000 0.346 168 M C -2.321 173.970 176.300 -0.015 0.000 1.111 168 M CA -2.780 52.513 55.300 -0.012 0.000 1.017 168 M CB 1.180 33.770 32.600 -0.016 0.000 1.568 168 M HN -0.052 nan 8.290 nan 0.000 0.445 169 P HA 0.256 nan 4.420 nan 0.000 0.272 169 P C -1.049 176.243 177.300 -0.014 0.000 1.223 169 P CA -0.268 62.828 63.100 -0.007 0.000 0.784 169 P CB 0.620 32.329 31.700 0.015 0.000 0.923 170 T N 2.495 117.039 114.554 -0.016 0.000 2.829 170 T HA 0.514 4.862 4.350 -0.003 0.000 0.280 170 T C -0.304 174.382 174.700 -0.023 0.000 0.999 170 T CA -0.406 61.678 62.100 -0.027 0.000 0.983 170 T CB 0.580 69.427 68.868 -0.035 0.000 0.968 170 T HN 0.312 nan 8.240 nan 0.000 0.446 171 M N 3.180 122.760 119.600 -0.033 0.000 2.149 171 M HA 0.644 5.123 4.480 -0.003 0.000 0.342 171 M C -0.655 175.612 176.300 -0.055 0.000 1.068 171 M CA -0.836 54.445 55.300 -0.032 0.000 0.991 171 M CB 0.794 33.375 32.600 -0.033 0.000 1.596 171 M HN 0.704 nan 8.290 nan 0.000 0.439 172 A N 5.335 128.123 122.820 -0.054 0.000 2.260 172 A HA 0.639 4.957 4.320 -0.003 0.000 0.308 172 A C -0.798 176.737 177.584 -0.082 0.000 1.254 172 A CA -0.609 51.385 52.037 -0.071 0.000 0.874 172 A CB 0.472 19.435 19.000 -0.062 0.000 1.153 172 A HN 0.651 nan 8.150 nan 0.000 0.527 173 V N 2.431 122.280 119.914 -0.108 0.000 2.472 173 V HA 0.510 4.629 4.120 -0.003 0.000 0.290 173 V C 0.699 176.711 176.094 -0.136 0.000 1.037 173 V CA -0.311 61.915 62.300 -0.123 0.000 0.908 173 V CB 1.516 33.265 31.823 -0.123 0.000 0.985 173 V HN 0.954 nan 8.190 nan 0.000 0.454 174 T N 1.234 115.736 114.554 -0.086 0.000 2.747 174 T HA 0.606 4.954 4.350 -0.003 0.000 0.301 174 T C 0.318 175.084 174.700 0.109 0.000 0.952 174 T CA -0.254 61.856 62.100 0.016 0.000 0.983 174 T CB 0.686 69.657 68.868 0.172 0.000 0.930 174 T HN 0.966 nan 8.240 nan 0.000 0.494 175 G N 2.221 110.981 108.800 -0.066 0.000 2.412 175 G HA2 0.622 4.581 3.960 -0.003 0.000 0.318 175 G HA3 0.622 4.581 3.960 -0.003 0.000 0.318 175 G C -0.726 174.368 174.900 0.323 0.000 1.146 175 G CA -0.743 44.400 45.100 0.072 0.000 0.882 175 G HN 0.804 nan 8.290 nan 0.000 0.501 183 D N -1.360 118.989 120.400 -0.085 0.000 2.506 183 D HA 0.022 4.660 4.640 -0.003 0.000 0.254 183 D C 0.746 177.143 176.300 0.161 0.000 1.089 183 D CA -0.637 53.412 54.000 0.082 0.000 1.050 183 D CB 0.633 41.461 40.800 0.047 0.000 1.221 183 D HN -0.082 nan 8.370 nan 0.000 0.589 184 Q N 0.351 120.264 119.800 0.188 0.000 2.030 184 Q HA -0.267 4.072 4.340 -0.003 0.000 0.204 184 Q C 2.055 178.135 176.000 0.132 0.000 0.986 184 Q CA 2.078 58.002 55.803 0.202 0.000 0.843 184 Q CB -0.213 28.598 28.738 0.122 0.000 0.904 184 Q HN 0.687 nan 8.270 nan 0.000 0.420 185 R N -0.776 119.772 120.500 0.081 0.000 2.133 185 R HA -0.236 4.102 4.340 -0.003 0.000 0.247 185 R C 2.237 178.557 176.300 0.033 0.000 1.151 185 R CA 1.839 57.967 56.100 0.047 0.000 0.971 185 R CB -1.111 29.214 30.300 0.041 0.000 0.866 185 R HN 0.416 nan 8.270 nan 0.000 0.447 186 Y N 0.820 121.063 120.300 -0.095 0.000 2.133 186 Y HA -0.147 4.401 4.550 -0.003 0.000 0.287 186 Y C 1.732 177.545 175.900 -0.146 0.000 1.134 186 Y CA 1.677 59.670 58.100 -0.179 0.000 1.133 186 Y CB -0.437 37.816 38.460 -0.346 0.000 0.987 186 Y HN -0.016 nan 8.280 nan 0.000 0.502 187 F N -0.089 119.844 119.950 -0.029 0.000 2.293 187 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 187 F C 2.668 178.366 175.800 -0.169 0.000 1.086 187 F CA 1.425 59.352 58.000 -0.121 0.000 1.375 187 F CB -1.050 38.010 39.000 0.099 0.000 1.045 187 F HN 0.008 nan 8.300 nan 0.000 0.516 188 S N 0.389 116.111 115.700 0.036 0.000 2.353 188 S HA -0.202 4.266 4.470 -0.003 0.000 0.222 188 S C 2.116 176.663 174.600 -0.089 0.000 1.035 188 S CA 1.308 59.490 58.200 -0.030 0.000 1.025 188 S CB -0.679 62.507 63.200 -0.023 0.000 0.902 188 S HN 0.330 nan 8.310 nan 0.000 0.440 189 L N 1.636 122.773 121.223 -0.143 0.000 1.989 189 L HA -0.139 4.199 4.340 -0.003 0.000 0.211 189 L C 2.354 179.117 176.870 -0.178 0.000 1.071 189 L CA 2.155 56.903 54.840 -0.154 0.000 0.749 189 L CB -0.865 41.087 42.059 -0.178 0.000 0.890 189 L HN 0.267 nan 8.230 nan 0.000 0.431 190 A N -1.121 121.518 122.820 -0.302 0.000 1.877 190 A HA -0.223 4.096 4.320 -0.003 0.000 0.216 190 A C 2.348 179.872 177.584 -0.100 0.000 1.186 190 A CA 2.533 54.435 52.037 -0.225 0.000 0.620 190 A CB -1.449 17.366 19.000 -0.308 0.000 0.822 190 A HN 0.641 nan 8.150 nan 0.000 0.443 191 T N -1.800 112.715 114.554 -0.064 0.000 2.746 191 T HA -0.175 4.174 4.350 -0.003 0.000 0.267 191 T C 1.963 176.628 174.700 -0.059 0.000 1.039 191 T CA 1.541 63.614 62.100 -0.046 0.000 1.142 191 T CB -0.263 68.580 68.868 -0.042 0.000 0.866 191 T HN 0.400 nan 8.240 nan 0.000 0.444 192 R N 1.493 121.954 120.500 -0.065 0.000 2.062 192 R HA 0.201 4.539 4.340 -0.003 0.000 0.229 192 R C 2.389 178.658 176.300 -0.051 0.000 1.128 192 R CA 1.168 57.233 56.100 -0.059 0.000 0.960 192 R CB -0.988 29.277 30.300 -0.058 0.000 0.855 192 R HN 0.531 nan 8.270 nan 0.000 0.432 193 I N 0.579 121.117 120.570 -0.053 0.000 2.163 193 I HA -0.283 3.885 4.170 -0.003 0.000 0.243 193 I C 2.316 178.410 176.117 -0.039 0.000 1.085 193 I CA 1.543 62.818 61.300 -0.041 0.000 1.347 193 I CB -0.711 37.266 38.000 -0.039 0.000 1.044 193 I HN 0.323 nan 8.210 nan 0.000 0.408 194 A N 0.910 123.703 122.820 -0.044 0.000 1.908 194 A HA -0.199 4.120 4.320 -0.003 0.000 0.218 194 A C 2.550 180.109 177.584 -0.041 0.000 1.181 194 A CA 2.153 54.164 52.037 -0.043 0.000 0.627 194 A CB -0.811 18.161 19.000 -0.048 0.000 0.818 194 A HN 0.472 nan 8.150 nan 0.000 0.445 195 A N -0.642 122.152 122.820 -0.044 0.000 1.898 195 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 195 A C 1.965 179.525 177.584 -0.039 0.000 1.181 195 A CA 1.909 53.920 52.037 -0.044 0.000 0.620 195 A CB -0.467 18.503 19.000 -0.050 0.000 0.819 195 A HN 0.585 nan 8.150 nan 0.000 0.442 196 E N -0.994 119.183 120.200 -0.037 0.000 2.077 196 E HA -0.182 4.167 4.350 -0.003 0.000 0.193 196 E C 1.916 178.499 176.600 -0.028 0.000 0.989 196 E CA 1.433 57.813 56.400 -0.032 0.000 0.800 196 E CB -0.188 29.494 29.700 -0.030 0.000 0.746 196 E HN 0.368 nan 8.360 nan 0.000 0.452 197 M N -1.283 118.300 119.600 -0.029 0.000 2.213 197 M HA 0.043 4.521 4.480 -0.003 0.000 0.263 197 M C 1.670 177.953 176.300 -0.028 0.000 1.062 197 M CA 1.777 57.061 55.300 -0.027 0.000 1.105 197 M CB -0.291 32.290 32.600 -0.031 0.000 1.385 197 M HN 0.386 nan 8.290 nan 0.000 0.417 198 G N -1.989 106.792 108.800 -0.031 0.000 2.870 198 G HA2 0.064 4.023 3.960 -0.003 0.000 0.216 198 G HA3 0.064 4.023 3.960 -0.003 0.000 0.216 198 G C 0.212 175.094 174.900 -0.031 0.000 0.973 198 G CA -0.104 44.978 45.100 -0.030 0.000 0.807 198 G HN 0.727 nan 8.290 nan 0.000 0.573 199 A N 0.337 123.137 122.820 -0.034 0.000 2.520 199 A HA 0.553 4.872 4.320 -0.003 0.000 0.245 199 A C 1.230 178.796 177.584 -0.030 0.000 1.072 199 A CA 1.018 53.035 52.037 -0.032 0.000 0.761 199 A CB 0.419 19.397 19.000 -0.037 0.000 1.004 199 A HN 0.331 nan 8.150 nan 0.000 0.499 200 Q N 1.033 120.820 119.800 -0.022 0.000 2.331 200 Q HA 0.230 4.569 4.340 -0.003 0.000 0.203 200 Q C -0.212 175.780 176.000 -0.014 0.000 0.944 200 Q CA 1.081 56.872 55.803 -0.021 0.000 0.892 200 Q CB 0.111 28.843 28.738 -0.010 0.000 0.983 200 Q HN 0.792 nan 8.270 nan 0.000 0.482 201 I N 0.641 121.217 120.570 0.010 0.000 2.498 201 I HA 0.312 4.481 4.170 -0.003 0.000 0.290 201 I C -0.924 175.198 176.117 0.009 0.000 1.032 201 I CA -0.993 60.332 61.300 0.041 0.000 1.073 201 I CB 1.965 40.041 38.000 0.126 0.000 1.251 201 I HN -0.110 nan 8.210 nan 0.000 0.426 202 I N 5.147 125.717 120.570 0.000 0.000 2.377 202 I HA 0.381 4.549 4.170 -0.003 0.000 0.293 202 I C -0.093 176.012 176.117 -0.019 0.000 0.987 202 I CA -0.596 60.690 61.300 -0.024 0.000 1.185 202 I CB 1.562 39.537 38.000 -0.041 0.000 1.341 202 I HN 0.592 nan 8.210 nan 0.000 0.455 203 K N 3.897 124.265 120.400 -0.053 0.000 2.323 203 K HA 0.653 4.971 4.320 -0.003 0.000 0.259 203 K C -0.651 175.849 176.600 -0.167 0.000 0.947 203 K CA -0.210 56.026 56.287 -0.085 0.000 0.819 203 K CB 1.771 34.216 32.500 -0.093 0.000 1.109 203 K HN 0.780 nan 8.250 nan 0.000 0.429 204 T N 1.812 116.236 114.554 -0.217 0.000 2.671 204 T HA 0.398 4.746 4.350 -0.003 0.000 0.300 204 T C -1.705 172.716 174.700 -0.465 0.000 1.238 204 T CA -0.542 61.342 62.100 -0.360 0.000 1.020 204 T CB 0.280 69.017 68.868 -0.219 0.000 1.503 204 T HN 0.361 nan 8.240 nan 0.000 0.497 205 Y N 0.609 120.680 120.300 -0.381 0.000 2.376 205 Y HA 0.570 5.118 4.550 -0.003 0.000 0.325 205 Y C -0.051 175.712 175.900 -0.229 0.000 1.199 205 Y CA -0.767 57.156 58.100 -0.295 0.000 1.206 205 Y CB 0.684 38.959 38.460 -0.307 0.000 1.229 205 Y HN 0.628 nan 8.280 nan 0.000 0.480 206 Y N 1.047 121.323 120.300 -0.040 0.000 2.326 206 Y HA 0.515 5.064 4.550 -0.001 0.000 0.333 206 Y C -0.851 175.025 175.900 -0.040 0.000 1.240 206 Y CA -0.370 57.577 58.100 -0.255 0.000 1.365 206 Y CB 0.730 38.968 38.460 -0.370 0.000 1.289 206 Y HN 0.363 nan 8.280 nan 0.000 0.548 207 V N 6.392 125.775 119.914 -0.885 0.000 2.638 207 V HA 0.133 4.252 4.120 -0.003 0.000 0.306 207 V C 0.242 176.025 176.094 -0.518 0.000 1.052 207 V CA -0.591 61.516 62.300 -0.322 0.000 0.885 207 V CB 1.863 33.733 31.823 0.078 0.000 0.999 207 V HN 0.964 nan 8.190 nan 0.000 0.424 208 E N 2.587 122.752 120.200 -0.059 0.000 2.150 208 E HA -0.055 4.294 4.350 -0.003 0.000 0.193 208 E C 0.829 177.470 176.600 0.068 0.000 0.985 208 E CA 0.934 57.397 56.400 0.106 0.000 0.814 208 E CB 0.306 30.105 29.700 0.165 0.000 0.752 208 E HN 0.398 nan 8.360 nan 0.000 0.466 209 K N -0.794 119.635 120.400 0.047 0.000 2.358 209 K HA 0.296 4.615 4.320 -0.003 0.000 0.260 209 K C -0.323 176.315 176.600 0.062 0.000 0.956 209 K CA 0.298 56.622 56.287 0.062 0.000 0.834 209 K CB 1.420 33.958 32.500 0.064 0.000 1.102 209 K HN 0.192 nan 8.250 nan 0.000 0.431 210 G N 4.087 112.929 108.800 0.070 0.000 2.141 210 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.231 210 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.231 210 G C 0.365 175.307 174.900 0.070 0.000 0.984 210 G CA 0.179 45.319 45.100 0.065 0.000 0.660 210 G HN 0.696 nan 8.290 nan 0.000 0.525 211 F N 1.561 121.444 119.950 -0.110 0.000 2.192 211 F HA -0.061 4.464 4.527 -0.003 0.000 0.301 211 F C 2.395 178.161 175.800 -0.056 0.000 1.079 211 F CA 2.457 60.371 58.000 -0.143 0.000 1.303 211 F CB 0.068 38.888 39.000 -0.300 0.000 1.024 211 F HN 0.442 nan 8.300 nan 0.000 0.494 212 E N -0.119 120.084 120.200 0.005 0.000 2.085 212 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 212 E C 2.278 178.798 176.600 -0.133 0.000 0.994 212 E CA 1.461 57.826 56.400 -0.059 0.000 0.801 212 E CB -0.323 29.389 29.700 0.019 0.000 0.743 212 E HN 0.479 nan 8.360 nan 0.000 0.453 213 R N 0.458 120.900 120.500 -0.096 0.000 2.115 213 R HA -0.035 4.303 4.340 -0.003 0.000 0.230 213 R C 2.464 178.680 176.300 -0.139 0.000 1.111 213 R CA 0.817 56.866 56.100 -0.086 0.000 0.976 213 R CB -0.187 30.089 30.300 -0.040 0.000 0.870 213 R HN 0.192 nan 8.270 nan 0.000 0.445 214 I N -0.135 120.303 120.570 -0.220 0.000 2.142 214 I HA -0.270 3.898 4.170 -0.003 0.000 0.240 214 I C 2.162 178.084 176.117 -0.325 0.000 1.078 214 I CA 1.264 62.402 61.300 -0.270 0.000 1.343 214 I CB -0.369 37.408 38.000 -0.372 0.000 1.046 214 I HN -0.001 nan 8.210 nan 0.000 0.405 215 V N 1.206 120.835 119.914 -0.475 0.000 2.287 215 V HA -0.314 3.805 4.120 -0.003 0.000 0.248 215 V C 2.739 178.714 176.094 -0.199 0.000 1.053 215 V CA 2.139 64.230 62.300 -0.349 0.000 1.027 215 V CB -0.921 30.699 31.823 -0.339 0.000 0.646 215 V HN 0.511 nan 8.190 nan 0.000 0.447 216 A N 0.146 122.868 122.820 -0.164 0.000 1.933 216 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 216 A C 2.309 179.836 177.584 -0.094 0.000 1.175 216 A CA 1.899 53.872 52.037 -0.106 0.000 0.628 216 A CB -0.997 17.954 19.000 -0.081 0.000 0.814 216 A HN 0.571 nan 8.150 nan 0.000 0.444 217 G N -1.920 106.819 108.800 -0.101 0.000 2.572 217 G HA2 0.084 4.042 3.960 -0.003 0.000 0.216 217 G HA3 0.084 4.042 3.960 -0.003 0.000 0.216 217 G C 0.596 175.446 174.900 -0.083 0.000 1.133 217 G CA 0.747 45.798 45.100 -0.081 0.000 0.791 217 G HN 0.498 nan 8.290 nan 0.000 0.538 218 C N 2.236 121.475 119.300 -0.103 0.000 2.415 218 C HA 0.520 4.978 4.460 -0.003 0.000 0.369 218 C C -0.962 173.975 174.990 -0.088 0.000 1.279 218 C CA -1.833 57.128 59.018 -0.095 0.000 1.886 218 C CB 1.428 29.101 27.740 -0.113 0.000 2.468 218 C HN 0.243 nan 8.230 nan 0.000 0.553 219 P HA 0.082 nan 4.420 nan 0.000 0.257 219 P C -0.139 177.112 177.300 -0.080 0.000 1.281 219 P CA 0.656 63.713 63.100 -0.071 0.000 0.826 219 P CB -0.117 31.549 31.700 -0.057 0.000 1.237 220 V N -5.549 114.311 119.914 -0.090 0.000 3.167 220 V HA 0.688 4.806 4.120 -0.003 0.000 0.310 220 V C -3.180 172.837 176.094 -0.128 0.000 1.207 220 V CA -3.378 58.857 62.300 -0.107 0.000 1.059 220 V CB 1.133 32.906 31.823 -0.084 0.000 1.079 220 V HN -0.379 nan 8.190 nan 0.000 0.446 221 P HA 0.347 nan 4.420 nan 0.000 0.265 221 P C -0.699 176.565 177.300 -0.060 0.000 1.193 221 P CA 0.495 63.469 63.100 -0.209 0.000 0.765 221 P CB 0.276 31.668 31.700 -0.513 0.000 0.823 222 I N 2.966 123.527 120.570 -0.015 0.000 2.441 222 I HA 0.325 4.493 4.170 -0.003 0.000 0.295 222 I C -0.364 175.825 176.117 0.120 0.000 0.994 222 I CA -0.799 60.522 61.300 0.035 0.000 1.144 222 I CB 1.785 39.779 38.000 -0.009 0.000 1.314 222 I HN -0.019 nan 8.210 nan 0.000 0.445 223 V N 6.884 126.863 119.914 0.107 0.000 2.680 223 V HA 0.490 4.608 4.120 -0.003 0.000 0.309 223 V C -0.317 175.811 176.094 0.055 0.000 1.052 223 V CA -0.660 61.701 62.300 0.102 0.000 0.908 223 V CB 2.272 34.141 31.823 0.075 0.000 1.001 223 V HN 0.549 nan 8.190 nan 0.000 0.431 224 I N 1.981 122.587 120.570 0.060 0.000 2.412 224 I HA 0.942 5.110 4.170 -0.003 0.000 0.296 224 I C 0.182 176.292 176.117 -0.011 0.000 0.987 224 I CA -0.449 60.864 61.300 0.020 0.000 1.180 224 I CB 1.749 39.787 38.000 0.063 0.000 1.340 224 I HN 0.600 nan 8.210 nan 0.000 0.455 225 A N 4.083 126.848 122.820 -0.091 0.000 2.316 225 A HA 0.622 4.940 4.320 -0.003 0.000 0.284 225 A C 1.187 178.871 177.584 0.166 0.000 1.115 225 A CA 0.024 52.062 52.037 0.001 0.000 0.812 225 A CB 0.757 19.675 19.000 -0.136 0.000 1.064 225 A HN 1.055 nan 8.150 nan 0.000 0.489 226 G N 0.566 109.477 108.800 0.185 0.000 2.394 226 G HA2 0.413 4.371 3.960 -0.003 0.000 0.215 226 G HA3 0.413 4.371 3.960 -0.003 0.000 0.215 226 G C 1.150 176.168 174.900 0.197 0.000 1.165 226 G CA 1.005 46.196 45.100 0.151 0.000 0.784 226 G HN 2.317 nan 8.290 nan 0.000 0.535 227 G N 0.035 109.002 108.800 0.280 0.000 2.584 227 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.229 227 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.229 227 G C 0.103 175.059 174.900 0.093 0.000 1.320 227 G CA 0.065 45.283 45.100 0.197 0.000 0.891 227 G HN 1.076 nan 8.290 nan 0.000 0.573 228 K N 0.264 120.686 120.400 0.037 0.000 2.380 228 K HA 0.502 4.820 4.320 -0.003 0.000 0.267 228 K C 0.468 177.052 176.600 -0.027 0.000 0.990 228 K CA 0.217 56.506 56.287 0.002 0.000 0.946 228 K CB 0.636 33.133 32.500 -0.004 0.000 0.937 228 K HN 0.677 nan 8.250 nan 0.000 0.491 229 K N 2.277 122.640 120.400 -0.061 0.000 2.448 229 K HA 0.079 4.398 4.320 -0.003 0.000 0.278 229 K C -0.975 175.590 176.600 -0.058 0.000 1.009 229 K CA 0.222 56.456 56.287 -0.089 0.000 0.995 229 K CB 0.220 32.652 32.500 -0.113 0.000 0.917 229 K HN 0.603 nan 8.250 nan 0.000 0.481 230 L N 5.384 126.570 121.223 -0.062 0.000 2.283 230 L HA 0.584 4.922 4.340 -0.003 0.000 0.259 230 L C -2.126 174.715 176.870 -0.049 0.000 1.027 230 L CA -2.804 52.010 54.840 -0.043 0.000 0.828 230 L CB 2.011 44.047 42.059 -0.037 0.000 1.380 230 L HN 0.681 nan 8.230 nan 0.000 0.425 231 P HA 0.027 nan 4.420 nan 0.000 0.265 231 P C -0.342 176.933 177.300 -0.042 0.000 1.193 231 P CA 0.051 63.145 63.100 -0.010 0.000 0.765 231 P CB 0.926 32.642 31.700 0.025 0.000 0.823 232 E N 2.500 122.637 120.200 -0.104 0.000 2.070 232 E HA -0.228 4.121 4.350 -0.003 0.000 0.197 232 E C 2.082 178.604 176.600 -0.130 0.000 1.004 232 E CA 1.293 57.532 56.400 -0.268 0.000 0.805 232 E CB -0.482 28.788 29.700 -0.718 0.000 0.744 232 E HN 0.392 nan 8.360 nan 0.000 0.451 233 R N 0.988 121.552 120.500 0.107 0.000 2.119 233 R HA -0.243 4.095 4.340 -0.003 0.000 0.246 233 R C 1.814 178.159 176.300 0.076 0.000 1.146 233 R CA 1.980 58.250 56.100 0.284 0.000 0.962 233 R CB -0.202 30.279 30.300 0.301 0.000 0.863 233 R HN 0.364 nan 8.270 nan 0.000 0.442 234 E N -0.691 119.524 120.200 0.024 0.000 2.107 234 E HA -0.101 4.247 4.350 -0.003 0.000 0.191 234 E C 1.958 178.534 176.600 -0.039 0.000 0.982 234 E CA 0.914 57.308 56.400 -0.010 0.000 0.809 234 E CB -0.063 29.631 29.700 -0.009 0.000 0.756 234 E HN 0.434 nan 8.360 nan 0.000 0.459 235 A N 1.399 124.184 122.820 -0.058 0.000 1.873 235 A HA -0.141 4.178 4.320 -0.003 0.000 0.215 235 A C 2.206 179.747 177.584 -0.072 0.000 1.186 235 A CA 0.943 52.933 52.037 -0.078 0.000 0.616 235 A CB -0.646 18.292 19.000 -0.103 0.000 0.823 235 A HN 0.114 nan 8.150 nan 0.000 0.442 236 L N -0.732 120.454 121.223 -0.062 0.000 2.042 236 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 236 L C 2.737 179.627 176.870 0.033 0.000 1.076 236 L CA 1.513 56.343 54.840 -0.016 0.000 0.749 236 L CB -0.548 41.509 42.059 -0.002 0.000 0.893 236 L HN 0.421 nan 8.230 nan 0.000 0.432 237 E N 0.280 120.485 120.200 0.009 0.000 2.077 237 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 237 E C 2.163 178.754 176.600 -0.016 0.000 0.989 237 E CA 1.710 58.120 56.400 0.017 0.000 0.800 237 E CB -0.138 29.546 29.700 -0.027 0.000 0.746 237 E HN 0.483 nan 8.360 nan 0.000 0.452 238 M N -0.037 119.484 119.600 -0.132 0.000 2.080 238 M HA -0.216 4.263 4.480 -0.003 0.000 0.260 238 M C 2.504 178.606 176.300 -0.329 0.000 1.068 238 M CA 1.800 56.889 55.300 -0.351 0.000 1.109 238 M CB -0.410 32.017 32.600 -0.288 0.000 1.342 238 M HN 0.128 nan 8.290 nan 0.000 0.405 239 C N 0.040 119.256 119.300 -0.139 0.000 2.388 239 C HA -0.238 4.221 4.460 -0.003 0.000 0.277 239 C C 2.311 177.277 174.990 -0.040 0.000 1.210 239 C CA 1.494 60.466 59.018 -0.078 0.000 1.743 239 C CB -1.637 26.099 27.740 -0.006 0.000 2.047 239 C HN 0.930 nan 8.230 nan 0.000 0.458 240 W N 1.024 122.257 121.300 -0.112 0.000 2.318 240 W HA -0.229 4.427 4.660 -0.006 0.000 0.313 240 W C 2.567 179.042 176.519 -0.072 0.000 1.221 240 W CA 1.898 59.204 57.345 -0.065 0.000 1.266 240 W CB -0.367 29.067 29.460 -0.044 0.000 1.150 240 W HN 0.366 nan 8.180 nan 0.000 0.496 241 Q N -0.014 119.871 119.800 0.142 0.000 2.050 241 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 241 Q C 2.407 178.347 176.000 -0.101 0.000 0.980 241 Q CA 1.969 57.793 55.803 0.034 0.000 0.840 241 Q CB -1.437 27.253 28.738 -0.080 0.000 0.898 241 Q HN 0.438 nan 8.270 nan 0.000 0.424 242 A N 1.428 124.105 122.820 -0.240 0.000 1.865 242 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 242 A C 2.102 179.697 177.584 0.018 0.000 1.191 242 A CA 1.468 53.443 52.037 -0.103 0.000 0.623 242 A CB -0.605 18.291 19.000 -0.173 0.000 0.826 242 A HN 0.267 nan 8.150 nan 0.000 0.444 243 I N 0.394 120.896 120.570 -0.114 0.000 2.163 243 I HA -0.229 3.940 4.170 -0.003 0.000 0.243 243 I C 2.192 178.177 176.117 -0.220 0.000 1.085 243 I CA 2.197 63.411 61.300 -0.143 0.000 1.347 243 I CB -1.649 36.221 38.000 -0.216 0.000 1.044 243 I HN 0.435 nan 8.210 nan 0.000 0.408 244 D N 0.702 120.828 120.400 -0.457 0.000 2.190 244 D HA -0.232 4.407 4.640 -0.003 0.000 0.200 244 D C 1.846 178.051 176.300 -0.158 0.000 0.992 244 D CA 1.278 54.979 54.000 -0.498 0.000 0.854 244 D CB 0.030 40.260 40.800 -0.951 0.000 0.936 244 D HN 0.415 nan 8.370 nan 0.000 0.462 245 Q N -1.547 118.255 119.800 0.003 0.000 2.246 245 Q HA 0.325 4.664 4.340 -0.003 0.000 0.202 245 Q C 0.868 176.958 176.000 0.151 0.000 0.883 245 Q CA 0.336 56.230 55.803 0.151 0.000 0.952 245 Q CB 0.985 29.947 28.738 0.374 0.000 1.078 245 Q HN 0.363 nan 8.270 nan 0.000 0.493 246 G N 0.157 109.003 108.800 0.077 0.000 2.179 246 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.220 246 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.220 246 G C 0.275 175.210 174.900 0.058 0.000 0.990 246 G CA -0.220 44.898 45.100 0.030 0.000 0.646 246 G HN 0.492 nan 8.290 nan 0.000 0.517 247 A N 0.258 123.184 122.820 0.177 0.000 2.466 247 A HA 0.675 4.993 4.320 -0.003 0.000 0.238 247 A C 1.429 179.069 177.584 0.093 0.000 1.074 247 A CA 1.256 53.403 52.037 0.184 0.000 0.774 247 A CB 0.454 19.629 19.000 0.291 0.000 1.015 247 A HN 0.972 nan 8.150 nan 0.000 0.498 248 S N -0.079 115.689 115.700 0.113 0.000 2.524 248 S HA 0.450 4.918 4.470 -0.003 0.000 0.215 248 S C 0.676 175.420 174.600 0.240 0.000 0.986 248 S CA 0.411 58.697 58.200 0.143 0.000 0.911 248 S CB 0.210 63.470 63.200 0.099 0.000 0.805 248 S HN 1.477 nan 8.310 nan 0.000 0.501 249 G N 0.868 109.775 108.800 0.179 0.000 2.523 249 G HA2 0.508 4.467 3.960 -0.003 0.000 0.291 249 G HA3 0.508 4.467 3.960 -0.003 0.000 0.291 249 G C -1.654 173.292 174.900 0.078 0.000 1.450 249 G CA -0.309 44.859 45.100 0.113 0.000 0.790 249 G HN 0.512 nan 8.290 nan 0.000 0.496 250 V N -1.663 118.280 119.914 0.048 0.000 2.789 250 V HA 0.858 4.976 4.120 -0.003 0.000 0.311 250 V C -1.662 174.454 176.094 0.037 0.000 1.073 250 V CA -0.945 61.377 62.300 0.037 0.000 0.921 250 V CB 2.131 33.968 31.823 0.022 0.000 1.009 250 V HN 0.829 nan 8.190 nan 0.000 0.426 251 D N 5.311 125.738 120.400 0.046 0.000 2.462 251 D HA 0.457 5.095 4.640 -0.003 0.000 0.245 251 D C -0.480 175.884 176.300 0.107 0.000 1.122 251 D CA -0.476 53.571 54.000 0.077 0.000 0.864 251 D CB 1.458 42.301 40.800 0.072 0.000 1.098 251 D HN 0.551 nan 8.370 nan 0.000 0.541 252 M N 3.693 123.359 119.600 0.110 0.000 2.069 252 M HA 0.349 4.827 4.480 -0.003 0.000 0.349 252 M C 1.085 177.502 176.300 0.195 0.000 1.194 252 M CA -0.454 54.907 55.300 0.101 0.000 1.081 252 M CB 0.785 33.406 32.600 0.034 0.000 1.500 252 M HN 0.560 nan 8.290 nan 0.000 0.438 253 G N 2.994 111.958 108.800 0.274 0.000 2.632 253 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.220 253 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.220 253 G C 1.414 176.266 174.900 -0.080 0.000 1.439 253 G CA 0.109 45.602 45.100 0.655 0.000 0.934 253 G HN 0.530 nan 8.290 nan 0.000 0.536 254 R N 0.649 120.888 120.500 -0.435 0.000 2.103 254 R HA -0.021 4.317 4.340 -0.003 0.000 0.242 254 R C 2.250 178.097 176.300 -0.754 0.000 1.142 254 R CA 1.254 56.712 56.100 -1.070 0.000 0.960 254 R CB -0.351 29.713 30.300 -0.393 0.000 0.858 254 R HN 0.267 nan 8.270 nan 0.000 0.439 255 N N -0.018 118.471 118.700 -0.351 0.000 2.635 255 N HA -0.098 4.640 4.740 -0.003 0.000 0.191 255 N C 1.061 176.440 175.510 -0.219 0.000 1.155 255 N CA 0.992 53.904 53.050 -0.229 0.000 0.927 255 N CB 0.221 38.633 38.487 -0.125 0.000 0.976 255 N HN 0.330 nan 8.380 nan 0.000 0.448 256 I N -0.943 119.471 120.570 -0.259 0.000 3.534 256 I HA -0.042 4.126 4.170 -0.003 0.000 0.251 256 I C 1.547 177.601 176.117 -0.104 0.000 1.136 256 I CA 0.193 61.430 61.300 -0.105 0.000 1.475 256 I CB -0.501 37.542 38.000 0.071 0.000 1.526 256 I HN -0.096 nan 8.210 nan 0.000 0.454 257 F N 1.202 121.157 119.950 0.007 0.000 2.333 257 F HA -0.057 4.468 4.527 -0.003 0.000 0.300 257 F C 2.210 177.993 175.800 -0.029 0.000 1.083 257 F CA 0.780 58.772 58.000 -0.015 0.000 1.395 257 F CB -0.942 38.057 39.000 -0.002 0.000 1.056 257 F HN 0.066 nan 8.300 nan 0.000 0.529 258 Q N 0.400 119.981 119.800 -0.364 0.000 2.402 258 Q HA 0.083 4.421 4.340 -0.003 0.000 0.206 258 Q C 1.005 176.925 176.000 -0.134 0.000 0.919 258 Q CA 0.080 55.752 55.803 -0.218 0.000 0.923 258 Q CB 0.221 28.778 28.738 -0.303 0.000 1.048 258 Q HN 0.365 nan 8.270 nan 0.000 0.515 259 S N 0.902 116.525 115.700 -0.129 0.000 2.563 259 S HA -0.068 4.400 4.470 -0.003 0.000 0.284 259 S C 0.560 175.141 174.600 -0.031 0.000 1.331 259 S CA -0.369 57.800 58.200 -0.052 0.000 1.047 259 S CB 0.491 63.672 63.200 -0.033 0.000 0.859 259 S HN 0.188 nan 8.310 nan 0.000 0.514 260 D N 1.335 121.727 120.400 -0.014 0.000 2.264 260 D HA -0.040 4.598 4.640 -0.003 0.000 0.208 260 D C 0.218 176.288 176.300 -0.383 0.000 0.966 260 D CA 1.191 55.080 54.000 -0.186 0.000 0.864 260 D CB -0.057 40.614 40.800 -0.215 0.000 0.933 260 D HN 0.628 nan 8.370 nan 0.000 0.499 261 H N -0.669 118.426 119.070 0.042 0.000 2.336 261 H HA 0.191 4.747 4.556 -0.001 0.000 0.230 261 H C -1.738 173.623 175.328 0.056 0.000 1.426 261 H CA -1.393 54.680 56.048 0.042 0.000 1.359 261 H CB 1.530 31.314 29.762 0.035 0.000 1.555 261 H HN -0.014 nan 8.280 nan 0.000 0.512 262 P HA -0.180 nan 4.420 nan 0.000 0.213 262 P C 1.916 179.217 177.300 0.000 0.000 1.170 262 P CA 0.764 63.880 63.100 0.027 0.000 0.898 262 P CB 0.446 32.147 31.700 0.003 0.000 0.787 263 V N 0.031 119.912 119.914 -0.055 0.000 2.392 263 V HA -0.286 3.832 4.120 -0.003 0.000 0.249 263 V C 2.460 178.474 176.094 -0.133 0.000 1.059 263 V CA 2.251 64.429 62.300 -0.202 0.000 1.051 263 V CB -1.772 29.877 31.823 -0.291 0.000 0.658 263 V HN 0.107 nan 8.190 nan 0.000 0.455 264 A N -0.611 122.206 122.820 -0.005 0.000 1.908 264 A HA -0.293 4.026 4.320 -0.003 0.000 0.218 264 A C 2.163 179.829 177.584 0.137 0.000 1.181 264 A CA 2.446 54.523 52.037 0.065 0.000 0.627 264 A CB -0.572 18.473 19.000 0.076 0.000 0.818 264 A HN 0.460 nan 8.150 nan 0.000 0.445 265 M N -0.140 119.536 119.600 0.125 0.000 2.080 265 M HA -0.135 4.343 4.480 -0.003 0.000 0.260 265 M C 2.124 178.398 176.300 -0.043 0.000 1.068 265 M CA 1.914 57.183 55.300 -0.051 0.000 1.109 265 M CB -0.723 31.806 32.600 -0.118 0.000 1.342 265 M HN 0.453 nan 8.290 nan 0.000 0.405 266 M N -0.258 119.326 119.600 -0.027 0.000 2.108 266 M HA -0.264 4.214 4.480 -0.003 0.000 0.261 266 M C 1.873 178.168 176.300 -0.008 0.000 1.066 266 M CA 1.781 57.073 55.300 -0.013 0.000 1.107 266 M CB -0.746 31.856 32.600 0.003 0.000 1.356 266 M HN 0.248 nan 8.290 nan 0.000 0.406 267 K N 0.509 120.900 120.400 -0.016 0.000 2.147 267 K HA -0.037 4.282 4.320 -0.003 0.000 0.205 267 K C 2.129 178.752 176.600 0.039 0.000 1.049 267 K CA 1.366 57.663 56.287 0.016 0.000 0.936 267 K CB -0.412 32.093 32.500 0.008 0.000 0.722 267 K HN 0.296 nan 8.250 nan 0.000 0.446 268 A N 1.719 124.557 122.820 0.030 0.000 1.858 268 A HA -0.125 4.193 4.320 -0.003 0.000 0.216 268 A C 2.511 180.111 177.584 0.027 0.000 1.190 268 A CA 1.570 53.626 52.037 0.031 0.000 0.617 268 A CB -0.782 18.199 19.000 -0.031 0.000 0.827 268 A HN 0.072 nan 8.150 nan 0.000 0.443 269 V N 0.550 120.463 119.914 -0.003 0.000 2.343 269 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 269 V C 2.657 178.751 176.094 -0.001 0.000 1.051 269 V CA 2.083 64.383 62.300 0.000 0.000 1.036 269 V CB -1.085 30.731 31.823 -0.011 0.000 0.654 269 V HN 0.625 nan 8.190 nan 0.000 0.451 270 Q N 0.363 120.147 119.800 -0.028 0.000 2.112 270 Q HA -0.257 4.081 4.340 -0.003 0.000 0.206 270 Q C 2.455 178.436 176.000 -0.033 0.000 0.987 270 Q CA 2.056 57.791 55.803 -0.112 0.000 0.858 270 Q CB -0.563 28.123 28.738 -0.088 0.000 0.905 270 Q HN 0.673 nan 8.270 nan 0.000 0.420 271 A N 0.824 123.704 122.820 0.100 0.000 1.877 271 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 271 A C 2.463 180.146 177.584 0.165 0.000 1.186 271 A CA 1.464 53.624 52.037 0.206 0.000 0.620 271 A CB -0.802 18.306 19.000 0.181 0.000 0.822 271 A HN 0.197 nan 8.150 nan 0.000 0.443 272 V N -0.327 119.669 119.914 0.135 0.000 2.287 272 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 272 V C 2.593 178.735 176.094 0.080 0.000 1.053 272 V CA 2.120 64.513 62.300 0.155 0.000 1.027 272 V CB -0.795 31.124 31.823 0.159 0.000 0.646 272 V HN 0.381 nan 8.190 nan 0.000 0.447 273 V N -0.502 119.450 119.914 0.063 0.000 2.229 273 V HA -0.252 3.866 4.120 -0.003 0.000 0.243 273 V C 2.237 178.385 176.094 0.090 0.000 1.042 273 V CA 2.290 64.638 62.300 0.080 0.000 1.000 273 V CB -0.856 31.062 31.823 0.158 0.000 0.637 273 V HN 0.617 nan 8.190 nan 0.000 0.446 274 H N -1.352 117.594 119.070 -0.207 0.000 2.415 274 H HA 0.007 4.560 4.556 -0.004 0.000 0.297 274 H C 1.972 177.126 175.328 -0.290 0.000 1.048 274 H CA 1.300 57.145 56.048 -0.338 0.000 1.365 274 H CB 0.238 29.631 29.762 -0.615 0.000 1.421 274 H HN 0.494 nan 8.280 nan 0.000 0.533 275 H N -0.498 118.674 119.070 0.169 0.000 2.622 275 H HA 0.098 4.659 4.556 0.009 0.000 0.269 275 H C 0.688 176.074 175.328 0.095 0.000 0.977 275 H CA -0.064 56.051 56.048 0.112 0.000 1.179 275 H CB 0.600 30.422 29.762 0.100 0.000 1.458 275 H HN 0.350 nan 8.280 nan 0.000 0.531 276 N N 0.621 119.426 118.700 0.175 0.000 2.984 276 N HA -0.162 4.577 4.740 -0.003 0.000 0.227 276 N C -0.219 175.431 175.510 0.233 0.000 0.903 276 N CA 0.498 53.641 53.050 0.156 0.000 0.995 276 N CB -0.581 37.985 38.487 0.130 0.000 1.065 276 N HN 0.368 nan 8.380 nan 0.000 0.585 277 E N 1.308 121.649 120.200 0.234 0.000 2.467 277 E HA -0.027 4.321 4.350 -0.003 0.000 0.264 277 E C 0.880 177.671 176.600 0.318 0.000 1.020 277 E CA 0.615 57.148 56.400 0.222 0.000 0.945 277 E CB 0.477 30.284 29.700 0.178 0.000 0.942 277 E HN 0.355 nan 8.360 nan 0.000 0.449 278 T N -0.131 114.548 114.554 0.209 0.000 2.860 278 T HA 0.279 4.628 4.350 -0.003 0.000 0.299 278 T C 1.356 176.014 174.700 -0.070 0.000 1.045 278 T CA 0.004 62.117 62.100 0.022 0.000 1.071 278 T CB 1.160 69.971 68.868 -0.095 0.000 0.985 278 T HN 0.415 nan 8.240 nan 0.000 0.537 279 A N 2.886 125.490 122.820 -0.360 0.000 1.903 279 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 279 A C 2.029 179.598 177.584 -0.025 0.000 1.191 279 A CA 2.372 54.329 52.037 -0.133 0.000 0.638 279 A CB -1.240 17.622 19.000 -0.229 0.000 0.823 279 A HN 0.949 nan 8.150 nan 0.000 0.451 280 D N -0.691 119.657 120.400 -0.088 0.000 2.087 280 D HA -0.146 4.492 4.640 -0.003 0.000 0.192 280 D C 2.201 178.529 176.300 0.046 0.000 0.993 280 D CA 1.433 55.413 54.000 -0.033 0.000 0.828 280 D CB -0.440 40.306 40.800 -0.090 0.000 0.968 280 D HN 0.447 nan 8.370 nan 0.000 0.448 281 R N 0.641 121.159 120.500 0.030 0.000 2.096 281 R HA -0.118 4.221 4.340 -0.003 0.000 0.240 281 R C 2.310 178.675 176.300 0.109 0.000 1.139 281 R CA 1.331 57.469 56.100 0.063 0.000 0.952 281 R CB -0.498 29.836 30.300 0.056 0.000 0.854 281 R HN 0.153 nan 8.270 nan 0.000 0.436 282 A N 0.894 123.784 122.820 0.116 0.000 1.859 282 A HA -0.279 4.040 4.320 -0.003 0.000 0.217 282 A C 2.053 179.738 177.584 0.169 0.000 1.198 282 A CA 1.709 53.824 52.037 0.131 0.000 0.629 282 A CB -1.147 17.930 19.000 0.127 0.000 0.830 282 A HN 0.540 nan 8.150 nan 0.000 0.446 283 Y N 0.670 121.004 120.300 0.056 0.000 2.151 283 Y HA -0.301 4.244 4.550 -0.008 0.000 0.284 283 Y C 2.398 178.388 175.900 0.149 0.000 1.166 283 Y CA 2.355 60.520 58.100 0.109 0.000 1.163 283 Y CB -0.179 38.316 38.460 0.057 0.000 0.974 283 Y HN 0.509 nan 8.280 nan 0.000 0.511 284 E N 0.126 120.583 120.200 0.428 0.000 2.058 284 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 284 E C 2.223 178.905 176.600 0.137 0.000 0.997 284 E CA 1.472 58.036 56.400 0.274 0.000 0.801 284 E CB -0.394 29.386 29.700 0.133 0.000 0.746 284 E HN 0.529 nan 8.360 nan 0.000 0.450 285 L N 0.663 121.950 121.223 0.106 0.000 2.275 285 L HA -0.127 4.211 4.340 -0.003 0.000 0.215 285 L C 2.163 179.053 176.870 0.032 0.000 1.119 285 L CA 1.591 56.461 54.840 0.050 0.000 0.790 285 L CB -1.342 40.749 42.059 0.052 0.000 0.919 285 L HN 0.138 nan 8.230 nan 0.000 0.443 286 Y N 1.486 121.733 120.300 -0.088 0.000 2.070 286 Y HA -0.253 4.294 4.550 -0.004 0.000 0.280 286 Y C 2.472 178.244 175.900 -0.213 0.000 1.148 286 Y CA 2.195 60.169 58.100 -0.211 0.000 1.125 286 Y CB -0.822 37.367 38.460 -0.451 0.000 0.975 286 Y HN 0.164 nan 8.280 nan 0.000 0.492 287 L N -0.264 120.668 121.223 -0.485 0.000 2.046 287 L HA -0.219 4.120 4.340 -0.003 0.000 0.208 287 L C 2.961 179.653 176.870 -0.298 0.000 1.077 287 L CA 1.763 56.308 54.840 -0.491 0.000 0.747 287 L CB -0.918 41.073 42.059 -0.113 0.000 0.896 287 L HN 0.392 nan 8.230 nan 0.000 0.432 288 S N -0.231 115.379 115.700 -0.149 0.000 2.372 288 S HA -0.253 4.215 4.470 -0.003 0.000 0.227 288 S C 1.876 176.403 174.600 -0.121 0.000 1.044 288 S CA 1.794 59.936 58.200 -0.097 0.000 1.050 288 S CB -0.222 62.954 63.200 -0.040 0.000 0.901 288 S HN 0.426 nan 8.310 nan 0.000 0.447 289 E N 1.161 121.278 120.200 -0.138 0.000 2.482 289 E HA 0.120 4.469 4.350 -0.003 0.000 0.196 289 E C 0.793 177.312 176.600 -0.135 0.000 1.047 289 E CA 0.267 56.602 56.400 -0.108 0.000 0.869 289 E CB -0.093 29.568 29.700 -0.065 0.000 0.836 289 E HN 0.627 nan 8.360 nan 0.000 0.520 290 K N 0.000 120.247 120.400 -0.255 0.000 2.780 290 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 290 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 290 K CB 0.000 32.158 32.500 -0.571 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543