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_L DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.905 174.900 0.008 0.000 0.946 10 G CA 0.000 45.112 45.100 0.020 0.000 0.502 11 K N 0.577 120.995 120.400 0.030 0.000 2.207 11 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 11 K C -1.663 174.929 176.600 -0.014 0.000 0.941 11 K CA -0.886 55.383 56.287 -0.031 0.000 0.825 11 K CB 2.364 34.855 32.500 -0.016 0.000 1.119 11 K HN 0.075 nan 8.250 nan 0.000 0.430 12 D N 2.184 122.499 120.400 -0.141 0.000 2.454 12 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 12 D C -0.462 175.753 176.300 -0.141 0.000 1.129 12 D CA -0.472 53.495 54.000 -0.056 0.000 0.877 12 D CB 0.404 41.186 40.800 -0.031 0.000 1.082 12 D HN 0.350 nan 8.370 nan 0.000 0.537 13 F N 2.273 122.224 119.950 0.002 0.000 2.776 13 F HA 0.219 4.746 4.527 -0.000 0.000 0.300 13 F C 1.132 176.934 175.800 0.003 0.000 1.116 13 F CA -0.317 57.684 58.000 0.002 0.000 1.375 13 F CB 0.159 39.160 39.000 0.002 0.000 1.109 13 F HN 0.217 nan 8.300 nan 0.000 0.585 14 R N 0.224 120.815 120.500 0.153 0.000 3.264 14 R HA -0.187 4.153 4.340 -0.000 0.000 0.251 14 R C 1.080 177.435 176.300 0.092 0.000 0.971 14 R CA 0.795 56.948 56.100 0.089 0.000 0.658 14 R CB -2.819 27.513 30.300 0.052 0.000 1.095 14 R HN 0.447 nan 8.270 nan 0.000 0.443 15 T N -2.511 112.103 114.554 0.099 0.000 3.098 15 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 15 T C 1.241 175.966 174.700 0.042 0.000 1.145 15 T CA 1.181 63.321 62.100 0.067 0.000 1.092 15 T CB -0.047 68.847 68.868 0.043 0.000 0.908 15 T HN 0.469 nan 8.240 nan 0.000 0.526 16 D N 0.142 120.566 120.400 0.040 0.000 2.349 16 D HA 0.002 4.641 4.640 -0.000 0.000 0.215 16 D C 0.877 177.193 176.300 0.027 0.000 1.016 16 D CA 0.139 54.156 54.000 0.028 0.000 0.870 16 D CB -0.200 40.615 40.800 0.025 0.000 0.917 16 D HN 0.547 nan 8.370 nan 0.000 0.524 17 Q N 1.099 120.919 119.800 0.033 0.000 2.401 17 Q HA 0.368 4.708 4.340 -0.000 0.000 0.260 17 Q C -2.680 173.340 176.000 0.033 0.000 1.034 17 Q CA -1.868 53.953 55.803 0.030 0.000 0.737 17 Q CB 1.857 30.612 28.738 0.028 0.000 1.227 17 Q HN -0.063 nan 8.270 nan 0.000 0.488 18 P HA 0.029 nan 4.420 nan 0.000 0.275 18 P C -1.009 176.309 177.300 0.030 0.000 1.228 18 P CA -0.400 62.717 63.100 0.029 0.000 0.786 18 P CB 0.687 32.401 31.700 0.023 0.000 0.927 19 Q N 1.845 121.665 119.800 0.033 0.000 2.361 19 Q HA 0.078 4.418 4.340 -0.000 0.000 0.276 19 Q C -0.511 175.508 176.000 0.031 0.000 1.022 19 Q CA 0.374 56.197 55.803 0.033 0.000 0.898 19 Q CB 0.399 29.159 28.738 0.036 0.000 1.246 19 Q HN 0.294 nan 8.270 nan 0.000 0.410 20 K N 3.291 123.711 120.400 0.032 0.000 2.482 20 K HA 0.310 4.630 4.320 -0.000 0.000 0.251 20 K C -1.260 175.363 176.600 0.038 0.000 0.936 20 K CA -0.846 55.460 56.287 0.032 0.000 0.791 20 K CB 1.109 33.627 32.500 0.028 0.000 1.213 20 K HN 0.657 nan 8.250 nan 0.000 0.428 21 N N 3.186 121.910 118.700 0.039 0.000 2.513 21 N HA 0.156 4.896 4.740 -0.000 0.000 0.268 21 N C -0.361 175.180 175.510 0.052 0.000 1.180 21 N CA 0.117 53.197 53.050 0.049 0.000 0.948 21 N CB 0.540 39.056 38.487 0.048 0.000 1.083 21 N HN 0.461 nan 8.380 nan 0.000 0.455 22 I N 3.529 124.138 120.570 0.065 0.000 2.312 22 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 22 I C -1.585 174.583 176.117 0.085 0.000 1.031 22 I CA -1.648 59.693 61.300 0.068 0.000 1.293 22 I CB 0.541 38.586 38.000 0.075 0.000 1.403 22 I HN 0.283 nan 8.210 nan 0.000 0.484 23 P HA 0.117 nan 4.420 nan 0.000 0.271 23 P C -0.937 176.437 177.300 0.124 0.000 1.218 23 P CA -0.207 62.943 63.100 0.083 0.000 0.780 23 P CB 0.433 32.158 31.700 0.041 0.000 0.901 24 F N 1.702 121.635 119.950 -0.027 0.000 2.411 24 F HA 0.296 4.823 4.527 -0.001 0.000 0.352 24 F C 1.276 177.047 175.800 -0.049 0.000 1.123 24 F CA -0.243 57.730 58.000 -0.045 0.000 1.044 24 F CB 1.200 40.163 39.000 -0.062 0.000 1.135 24 F HN 0.367 nan 8.300 nan 0.000 0.461 25 T N 2.953 117.254 114.554 -0.422 0.000 3.022 25 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 25 T C 0.581 175.074 174.700 -0.344 0.000 1.060 25 T CA -0.159 61.771 62.100 -0.282 0.000 1.013 25 T CB -0.230 68.513 68.868 -0.208 0.000 0.982 25 T HN 0.381 nan 8.240 nan 0.000 0.508 26 L N 3.226 124.082 121.223 -0.612 0.000 2.584 26 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 26 L C 0.546 177.264 176.870 -0.253 0.000 1.195 26 L CA -0.184 54.384 54.840 -0.452 0.000 0.920 26 L CB -0.195 41.559 42.059 -0.507 0.000 1.173 26 L HN 0.206 nan 8.230 nan 0.000 0.489 27 K N 5.199 125.457 120.400 -0.238 0.000 2.441 27 K HA 0.047 4.367 4.320 -0.000 0.000 0.273 27 K C 1.128 177.654 176.600 -0.123 0.000 1.090 27 K CA 1.001 57.188 56.287 -0.165 0.000 1.158 27 K CB -0.327 32.067 32.500 -0.178 0.000 0.847 27 K HN 1.048 nan 8.250 nan 0.000 0.483 28 G N 3.052 111.809 108.800 -0.072 0.000 2.168 28 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 28 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 28 G C 0.416 175.310 174.900 -0.011 0.000 0.977 28 G CA 0.294 45.368 45.100 -0.044 0.000 0.659 28 G HN 0.688 nan 8.290 nan 0.000 0.533 29 C N 0.727 120.047 119.300 0.033 0.000 2.760 29 C HA 0.586 5.045 4.460 -0.000 0.000 0.293 29 C C 2.316 177.416 174.990 0.183 0.000 1.383 29 C CA 0.105 59.186 59.018 0.106 0.000 1.771 29 C CB -0.372 27.484 27.740 0.194 0.000 2.353 29 C HN 0.739 nan 8.230 nan 0.000 0.578 30 G N 0.437 109.315 108.800 0.131 0.000 2.848 30 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 30 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 30 G C 0.900 175.831 174.900 0.053 0.000 1.152 30 G CA 0.930 46.115 45.100 0.141 0.000 0.789 30 G HN 0.622 nan 8.290 nan 0.000 0.531 31 A N 0.284 123.114 122.820 0.017 0.000 2.812 31 A HA 0.694 5.013 4.320 -0.000 0.000 0.294 31 A C -0.076 177.491 177.584 -0.028 0.000 1.014 31 A CA -0.411 51.622 52.037 -0.007 0.000 1.024 31 A CB 0.070 19.070 19.000 -0.001 0.000 1.162 31 A HN 0.190 nan 8.150 nan 0.000 0.511 32 L N -0.379 120.805 121.223 -0.066 0.000 2.330 32 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 32 L C 0.043 176.854 176.870 -0.098 0.000 1.013 32 L CA -1.068 53.723 54.840 -0.081 0.000 0.816 32 L CB 1.572 43.568 42.059 -0.105 0.000 1.287 32 L HN 0.378 nan 8.230 nan 0.000 0.435 33 D N -0.057 120.311 120.400 -0.053 0.000 2.378 33 D HA -0.097 4.543 4.640 -0.000 0.000 0.238 33 D C 0.691 176.981 176.300 -0.018 0.000 1.180 33 D CA 0.255 54.251 54.000 -0.007 0.000 0.895 33 D CB 0.818 41.633 40.800 0.026 0.000 1.192 33 D HN 0.413 nan 8.370 nan 0.000 0.438 34 W N 2.344 123.574 121.300 -0.117 0.000 2.290 34 W HA -0.224 4.436 4.660 -0.000 0.000 0.328 34 W C 2.202 178.649 176.519 -0.120 0.000 1.272 34 W CA 2.314 59.581 57.345 -0.130 0.000 1.262 34 W CB -0.657 28.752 29.460 -0.084 0.000 1.151 34 W HN 0.588 nan 8.180 nan 0.000 0.473 35 G N -0.268 108.725 108.800 0.321 0.000 2.418 35 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.217 35 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.217 35 G C 1.451 176.339 174.900 -0.020 0.000 1.158 35 G CA 1.149 46.388 45.100 0.232 0.000 0.771 35 G HN 0.377 nan 8.290 nan 0.000 0.545 36 M N -0.026 119.543 119.600 -0.051 0.000 2.117 36 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 36 M C 2.790 178.986 176.300 -0.172 0.000 1.065 36 M CA 1.560 56.809 55.300 -0.084 0.000 1.114 36 M CB -0.129 32.434 32.600 -0.061 0.000 1.361 36 M HN 0.270 nan 8.290 nan 0.000 0.408 37 Q N -1.133 118.457 119.800 -0.350 0.000 2.124 37 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 37 Q C 2.162 177.878 176.000 -0.474 0.000 0.977 37 Q CA 1.845 57.288 55.803 -0.600 0.000 0.850 37 Q CB -0.249 27.789 28.738 -1.166 0.000 0.901 37 Q HN 0.577 nan 8.270 nan 0.000 0.429 38 S N 0.531 115.885 115.700 -0.576 0.000 2.355 38 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 38 S C 1.873 176.361 174.600 -0.185 0.000 1.031 38 S CA 0.914 58.800 58.200 -0.524 0.000 0.993 38 S CB 0.030 62.784 63.200 -0.744 0.000 0.859 38 S HN 0.269 nan 8.310 nan 0.000 0.453 39 R N 0.253 120.685 120.500 -0.113 0.000 2.081 39 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 39 R C 2.395 178.705 176.300 0.016 0.000 1.131 39 R CA 1.633 57.714 56.100 -0.031 0.000 0.960 39 R CB -0.582 29.709 30.300 -0.015 0.000 0.856 39 R HN 0.421 nan 8.270 nan 0.000 0.436 40 L N 0.145 121.401 121.223 0.056 0.000 2.131 40 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 40 L C 2.189 179.211 176.870 0.253 0.000 1.092 40 L CA 1.074 56.036 54.840 0.202 0.000 0.759 40 L CB -0.226 41.983 42.059 0.251 0.000 0.903 40 L HN 0.128 nan 8.230 nan 0.000 0.435 41 S N -0.764 115.044 115.700 0.180 0.000 2.474 41 S HA -0.060 4.409 4.470 -0.000 0.000 0.235 41 S C 1.946 176.590 174.600 0.073 0.000 0.997 41 S CA 0.700 58.993 58.200 0.156 0.000 0.949 41 S CB -0.134 63.141 63.200 0.126 0.000 0.766 41 S HN 0.362 nan 8.310 nan 0.000 0.517 42 R N 0.287 120.807 120.500 0.032 0.000 2.153 42 R HA 0.177 4.516 4.340 -0.000 0.000 0.218 42 R C 1.803 178.081 176.300 -0.036 0.000 1.072 42 R CA 0.771 56.870 56.100 -0.001 0.000 0.990 42 R CB -0.196 30.097 30.300 -0.012 0.000 0.889 42 R HN 0.415 nan 8.270 nan 0.000 0.452 43 I N -0.439 120.092 120.570 -0.066 0.000 2.270 43 I HA -0.090 4.080 4.170 -0.000 0.000 0.239 43 I C 0.169 176.067 176.117 -0.366 0.000 1.080 43 I CA 0.732 61.872 61.300 -0.268 0.000 1.383 43 I CB 0.093 37.848 38.000 -0.408 0.000 1.097 43 I HN -0.108 nan 8.210 nan 0.000 0.420 44 F N 2.270 122.231 119.950 0.019 0.000 2.371 44 F HA 0.228 4.755 4.527 -0.000 0.000 0.363 44 F C 0.697 176.503 175.800 0.010 0.000 1.122 44 F CA -0.837 57.173 58.000 0.016 0.000 1.129 44 F CB -0.099 38.892 39.000 -0.015 0.000 1.173 44 F HN 0.021 nan 8.300 nan 0.000 0.489 45 N N 5.703 124.501 118.700 0.162 0.000 2.365 45 N HA -0.054 4.686 4.740 -0.000 0.000 0.265 45 N C -1.798 173.750 175.510 0.064 0.000 1.288 45 N CA -0.735 52.363 53.050 0.080 0.000 0.869 45 N CB 1.187 39.688 38.487 0.023 0.000 1.071 45 N HN 0.231 nan 8.380 nan 0.000 0.480 46 P HA -0.113 nan 4.420 nan 0.000 0.218 46 P C 1.058 178.337 177.300 -0.035 0.000 1.149 46 P CA 1.229 64.312 63.100 -0.029 0.000 0.817 46 P CB 0.314 32.007 31.700 -0.011 0.000 0.785 47 K N -0.393 120.003 120.400 -0.007 0.000 2.002 47 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 47 K C 2.063 178.668 176.600 0.009 0.000 1.048 47 K CA 2.345 58.632 56.287 -0.000 0.000 0.930 47 K CB -1.807 30.699 32.500 0.010 0.000 0.714 47 K HN 0.327 nan 8.250 nan 0.000 0.438 48 T N -3.159 111.419 114.554 0.041 0.000 3.037 48 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 48 T C 1.394 176.117 174.700 0.038 0.000 1.073 48 T CA 0.810 62.950 62.100 0.067 0.000 1.091 48 T CB 0.155 69.132 68.868 0.181 0.000 0.935 48 T HN 0.377 nan 8.240 nan 0.000 0.488 49 G N 1.365 110.186 108.800 0.036 0.000 2.160 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 49 G C -0.127 174.837 174.900 0.108 0.000 1.008 49 G CA 0.540 45.643 45.100 0.006 0.000 0.724 49 G HN 0.740 nan 8.290 nan 0.000 0.514 50 K N -1.116 119.405 120.400 0.202 0.000 2.444 50 K HA 0.793 5.112 4.320 -0.000 0.000 0.252 50 K C -0.672 176.056 176.600 0.215 0.000 0.993 50 K CA -0.510 55.888 56.287 0.185 0.000 0.847 50 K CB 2.279 34.739 32.500 -0.066 0.000 1.340 50 K HN 0.107 nan 8.250 nan 0.000 0.446 51 T N 0.191 114.776 114.554 0.051 0.000 2.933 51 T HA 0.421 4.771 4.350 -0.000 0.000 0.305 51 T C -1.679 172.966 174.700 -0.092 0.000 1.092 51 T CA -0.601 61.467 62.100 -0.054 0.000 1.008 51 T CB 1.268 69.918 68.868 -0.363 0.000 1.102 51 T HN 0.181 nan 8.240 nan 0.000 0.469 52 V N 5.884 125.795 119.914 -0.005 0.000 2.328 52 V HA 0.528 4.648 4.120 -0.000 0.000 0.278 52 V C 0.063 176.173 176.094 0.026 0.000 1.021 52 V CA -0.657 61.647 62.300 0.006 0.000 0.838 52 V CB 1.121 32.984 31.823 0.068 0.000 0.999 52 V HN 0.904 nan 8.190 nan 0.000 0.447 53 M N 5.716 125.324 119.600 0.014 0.000 2.294 53 M HA 0.603 5.083 4.480 -0.000 0.000 0.335 53 M C -1.366 175.002 176.300 0.113 0.000 1.079 53 M CA -0.938 54.382 55.300 0.034 0.000 0.982 53 M CB 1.675 34.262 32.600 -0.021 0.000 1.651 53 M HN 0.573 nan 8.290 nan 0.000 0.437 54 L N 5.405 126.741 121.223 0.188 0.000 2.259 54 L HA 0.668 5.007 4.340 -0.000 0.000 0.288 54 L C -0.785 176.342 176.870 0.428 0.000 1.051 54 L CA 0.060 55.091 54.840 0.319 0.000 0.824 54 L CB 0.724 43.009 42.059 0.377 0.000 1.206 54 L HN 0.756 nan 8.230 nan 0.000 0.429 55 A N 5.375 128.439 122.820 0.407 0.000 2.290 55 A HA 0.634 4.954 4.320 -0.000 0.000 0.310 55 A C -0.472 177.519 177.584 0.680 0.000 1.202 55 A CA -0.405 51.850 52.037 0.363 0.000 0.837 55 A CB -0.121 19.028 19.000 0.247 0.000 1.139 55 A HN 0.815 nan 8.150 nan 0.000 0.509 56 F N 0.991 121.142 119.950 0.334 0.000 2.538 56 F HA 0.292 4.819 4.527 -0.000 0.000 0.390 56 F C 0.151 176.129 175.800 0.296 0.000 1.448 56 F CA -0.844 57.358 58.000 0.336 0.000 1.115 56 F CB 0.461 39.513 39.000 0.086 0.000 1.268 56 F HN 0.412 nan 8.300 nan 0.000 0.515 57 D N -1.040 119.457 120.400 0.160 0.000 2.349 57 D HA -0.064 4.575 4.640 -0.000 0.000 0.214 57 D C 1.268 177.741 176.300 0.287 0.000 1.063 57 D CA 0.161 54.228 54.000 0.112 0.000 0.847 57 D CB -0.776 40.039 40.800 0.026 0.000 0.933 57 D HN 0.555 nan 8.370 nan 0.000 0.513 58 H N 1.060 120.236 119.070 0.177 0.000 2.460 58 H HA -0.086 4.469 4.556 -0.000 0.000 0.297 58 H C 2.137 177.368 175.328 -0.162 0.000 1.103 58 H CA 1.265 57.346 56.048 0.056 0.000 1.292 58 H CB -0.210 29.590 29.762 0.064 0.000 1.376 58 H HN 0.352 nan 8.280 nan 0.000 0.531 59 G N 1.364 110.221 108.800 0.095 0.000 2.479 59 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 59 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 59 G C 1.534 176.438 174.900 0.008 0.000 1.115 59 G CA 0.861 45.965 45.100 0.007 0.000 0.757 59 G HN 0.662 nan 8.290 nan 0.000 0.560 60 Y N 0.817 121.163 120.300 0.077 0.000 2.333 60 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 60 Y C 1.826 177.860 175.900 0.224 0.000 1.144 60 Y CA 1.163 59.350 58.100 0.145 0.000 1.228 60 Y CB -0.545 38.015 38.460 0.166 0.000 0.985 60 Y HN 0.308 nan 8.280 nan 0.000 0.542 61 F N -1.688 118.020 119.950 -0.403 0.000 2.798 61 F HA 0.449 4.975 4.527 -0.000 0.000 0.328 61 F C 1.207 176.923 175.800 -0.139 0.000 1.098 61 F CA -0.457 57.387 58.000 -0.260 0.000 1.172 61 F CB -0.084 38.686 39.000 -0.383 0.000 1.072 61 F HN -0.038 nan 8.300 nan 0.000 0.555 62 Q N 1.376 120.758 119.800 -0.696 0.000 2.280 62 Q HA 0.394 4.734 4.340 -0.000 0.000 0.228 62 Q C 1.241 177.105 176.000 -0.226 0.000 0.857 62 Q CA 0.227 55.716 55.803 -0.523 0.000 0.939 62 Q CB 1.254 29.597 28.738 -0.658 0.000 1.114 62 Q HN 0.583 nan 8.270 nan 0.000 0.514 63 G N 2.361 111.073 108.800 -0.147 0.000 2.601 63 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 63 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 63 G C -2.554 172.307 174.900 -0.065 0.000 1.294 63 G CA -0.727 44.332 45.100 -0.068 0.000 0.912 63 G HN 0.126 nan 8.290 nan 0.000 0.574 64 P HA 0.376 nan 4.420 nan 0.000 0.268 64 P C 0.169 177.440 177.300 -0.048 0.000 1.541 64 P CA 0.336 63.413 63.100 -0.040 0.000 1.093 64 P CB 0.798 32.482 31.700 -0.027 0.000 1.551 65 T N 2.310 116.828 114.554 -0.061 0.000 2.882 65 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 65 T C 0.175 174.856 174.700 -0.031 0.000 1.014 65 T CA -0.134 61.937 62.100 -0.048 0.000 1.049 65 T CB 0.037 68.874 68.868 -0.053 0.000 1.001 65 T HN 0.167 nan 8.240 nan 0.000 0.525 66 T N 3.361 117.921 114.554 0.010 0.000 2.831 66 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 66 T C 1.432 176.189 174.700 0.095 0.000 0.981 66 T CA 0.860 62.983 62.100 0.037 0.000 1.174 66 T CB -0.115 68.783 68.868 0.049 0.000 0.929 66 T HN 1.064 nan 8.240 nan 0.000 0.532 67 G N 2.815 111.643 108.800 0.046 0.000 2.279 67 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 67 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 67 G C 0.604 175.385 174.900 -0.199 0.000 1.015 67 G CA -0.064 45.072 45.100 0.061 0.000 0.621 67 G HN 0.651 nan 8.290 nan 0.000 0.506 68 L N 0.792 121.856 121.223 -0.265 0.000 2.818 68 L HA 0.348 4.688 4.340 -0.000 0.000 0.243 68 L C 1.960 178.748 176.870 -0.137 0.000 1.185 68 L CA 0.167 54.827 54.840 -0.300 0.000 0.988 68 L CB 0.402 42.248 42.059 -0.354 0.000 1.292 68 L HN 0.146 nan 8.230 nan 0.000 0.519 69 E N 0.689 120.832 120.200 -0.095 0.000 2.085 69 E HA -0.076 4.273 4.350 -0.000 0.000 0.194 69 E C 0.497 177.067 176.600 -0.050 0.000 0.994 69 E CA 1.039 57.405 56.400 -0.056 0.000 0.801 69 E CB 0.130 29.806 29.700 -0.041 0.000 0.743 69 E HN 0.115 nan 8.360 nan 0.000 0.453 70 R N 0.743 121.202 120.500 -0.068 0.000 2.513 70 R HA 0.211 4.550 4.340 -0.000 0.000 0.283 70 R C 0.374 176.622 176.300 -0.088 0.000 1.535 70 R CA -0.190 55.875 56.100 -0.059 0.000 1.315 70 R CB 0.520 30.789 30.300 -0.052 0.000 1.163 70 R HN 0.101 nan 8.270 nan 0.000 0.573 71 I N 1.376 121.904 120.570 -0.071 0.000 2.286 71 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 71 I C 1.872 177.918 176.117 -0.117 0.000 1.115 71 I CA 1.530 62.767 61.300 -0.105 0.000 1.392 71 I CB -0.506 37.508 38.000 0.023 0.000 1.065 71 I HN 0.453 nan 8.210 nan 0.000 0.418 72 D N 0.883 121.253 120.400 -0.050 0.000 2.218 72 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 72 D C 1.997 178.242 176.300 -0.091 0.000 0.976 72 D CA 1.356 55.331 54.000 -0.040 0.000 0.853 72 D CB -0.251 40.548 40.800 -0.002 0.000 0.939 72 D HN 0.400 nan 8.370 nan 0.000 0.481 73 I N -0.516 119.993 120.570 -0.103 0.000 3.136 73 I HA -0.010 4.160 4.170 -0.000 0.000 0.262 73 I C 2.042 178.077 176.117 -0.137 0.000 1.132 73 I CA 0.092 61.331 61.300 -0.101 0.000 1.450 73 I CB -0.050 37.909 38.000 -0.069 0.000 1.315 73 I HN -0.134 nan 8.210 nan 0.000 0.460 74 N N 0.800 119.413 118.700 -0.145 0.000 2.207 74 N HA -0.020 4.720 4.740 -0.000 0.000 0.182 74 N C 1.606 176.987 175.510 -0.214 0.000 1.020 74 N CA 1.301 54.263 53.050 -0.146 0.000 0.858 74 N CB 0.282 38.694 38.487 -0.125 0.000 0.991 74 N HN 0.110 nan 8.380 nan 0.000 0.427 75 I N -0.156 120.216 120.570 -0.330 0.000 3.081 75 I HA 0.203 4.373 4.170 -0.000 0.000 0.274 75 I C 2.062 177.640 176.117 -0.899 0.000 1.178 75 I CA 0.369 61.368 61.300 -0.501 0.000 1.460 75 I CB -1.472 36.171 38.000 -0.594 0.000 1.137 75 I HN 0.025 nan 8.210 nan 0.000 0.443 76 A N 2.433 124.709 122.820 -0.906 0.000 1.917 76 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 76 A C -0.078 177.003 177.584 -0.839 0.000 1.182 76 A CA 1.964 53.270 52.037 -1.217 0.000 0.633 76 A CB -2.053 16.667 19.000 -0.467 0.000 0.819 76 A HN 0.289 nan 8.150 nan 0.000 0.448 77 P HA -0.026 nan 4.420 nan 0.000 0.230 77 P C 0.999 178.229 177.300 -0.117 0.000 1.158 77 P CA 0.625 63.603 63.100 -0.204 0.000 0.769 77 P CB -0.067 31.566 31.700 -0.111 0.000 0.807 78 L N -3.403 117.686 121.223 -0.222 0.000 2.375 78 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 78 L C 1.901 178.832 176.870 0.101 0.000 1.108 78 L CA 0.402 55.246 54.840 0.007 0.000 0.830 78 L CB -0.864 41.187 42.059 -0.014 0.000 0.959 78 L HN -0.107 nan 8.230 nan 0.000 0.457 79 F N 1.830 121.777 119.950 -0.004 0.000 2.063 79 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 79 F C 2.666 178.451 175.800 -0.025 0.000 1.109 79 F CA 1.697 59.695 58.000 -0.004 0.000 1.212 79 F CB -1.177 37.814 39.000 -0.016 0.000 0.973 79 F HN 0.328 nan 8.300 nan 0.000 0.480 80 E N -0.683 119.561 120.200 0.074 0.000 2.331 80 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 80 E C 1.347 177.817 176.600 -0.217 0.000 1.008 80 E CA 1.679 58.008 56.400 -0.117 0.000 0.843 80 E CB -0.698 28.853 29.700 -0.248 0.000 0.761 80 E HN 0.532 nan 8.360 nan 0.000 0.507 81 H N 0.347 119.478 119.070 0.101 0.000 2.539 81 H HA 0.395 4.951 4.556 -0.000 0.000 0.269 81 H C 0.491 175.881 175.328 0.103 0.000 0.980 81 H CA 0.517 56.618 56.048 0.089 0.000 1.152 81 H CB 0.371 30.178 29.762 0.077 0.000 1.407 81 H HN 0.239 nan 8.280 nan 0.000 0.564 82 A N 0.624 123.557 122.820 0.187 0.000 2.294 82 A HA 0.228 4.547 4.320 -0.000 0.000 0.330 82 A C 0.581 178.231 177.584 0.109 0.000 1.133 82 A CA -0.599 51.537 52.037 0.165 0.000 0.836 82 A CB 1.125 20.244 19.000 0.198 0.000 1.190 82 A HN -0.003 nan 8.150 nan 0.000 0.492 83 D N -0.504 119.951 120.400 0.092 0.000 2.103 83 D HA 0.057 4.697 4.640 -0.000 0.000 0.199 83 D C 0.530 176.839 176.300 0.015 0.000 0.978 83 D CA 2.052 56.080 54.000 0.048 0.000 0.829 83 D CB 0.235 41.068 40.800 0.055 0.000 0.981 83 D HN 0.410 nan 8.370 nan 0.000 0.464 84 V N 0.299 120.223 119.914 0.018 0.000 2.932 84 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 84 V C -1.634 174.487 176.094 0.046 0.000 1.147 84 V CA -0.894 61.401 62.300 -0.008 0.000 0.951 84 V CB 1.982 33.757 31.823 -0.080 0.000 1.031 84 V HN -0.088 nan 8.190 nan 0.000 0.426 85 L N 6.033 127.277 121.223 0.035 0.000 2.343 85 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 85 L C -0.219 176.623 176.870 -0.047 0.000 1.056 85 L CA -0.529 54.368 54.840 0.096 0.000 0.804 85 L CB 1.694 43.794 42.059 0.068 0.000 1.203 85 L HN 0.815 nan 8.230 nan 0.000 0.440 86 M N 4.648 124.168 119.600 -0.133 0.000 2.204 86 M HA 0.614 5.094 4.480 -0.000 0.000 0.293 86 M C -0.883 175.077 176.300 -0.567 0.000 0.994 86 M CA -0.158 54.993 55.300 -0.248 0.000 0.925 86 M CB 1.378 33.903 32.600 -0.125 0.000 1.577 86 M HN 0.931 nan 8.290 nan 0.000 0.439 87 C N 0.087 119.095 119.300 -0.487 0.000 3.272 87 C HA 0.863 5.323 4.460 -0.000 0.000 0.363 87 C C 0.157 174.996 174.990 -0.251 0.000 1.514 87 C CA -0.146 58.559 59.018 -0.522 0.000 1.185 87 C CB 1.214 28.424 27.740 -0.882 0.000 1.716 87 C HN 0.974 nan 8.230 nan 0.000 0.440 88 T N -1.224 113.236 114.554 -0.156 0.000 2.899 88 T HA 0.444 4.793 4.350 -0.000 0.000 0.284 88 T C 1.122 175.784 174.700 -0.063 0.000 1.004 88 T CA 0.048 62.097 62.100 -0.085 0.000 1.043 88 T CB 0.915 69.778 68.868 -0.009 0.000 1.013 88 T HN 1.163 nan 8.240 nan 0.000 0.518 89 R N 0.634 121.105 120.500 -0.049 0.000 2.193 89 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 89 R C 2.134 178.431 176.300 -0.006 0.000 1.110 89 R CA 1.390 57.472 56.100 -0.031 0.000 0.988 89 R CB -1.105 29.177 30.300 -0.030 0.000 0.871 89 R HN 0.716 nan 8.270 nan 0.000 0.458 90 G N 1.686 110.491 108.800 0.008 0.000 2.394 90 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 90 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 90 G C 1.426 176.351 174.900 0.042 0.000 1.165 90 G CA 0.361 45.477 45.100 0.027 0.000 0.784 90 G HN 0.129 nan 8.290 nan 0.000 0.535 91 I N 0.511 121.114 120.570 0.055 0.000 2.252 91 I HA -0.044 4.126 4.170 -0.000 0.000 0.245 91 I C 2.646 178.821 176.117 0.098 0.000 1.102 91 I CA 0.580 61.940 61.300 0.100 0.000 1.385 91 I CB -1.026 37.063 38.000 0.147 0.000 1.064 91 I HN 0.109 nan 8.210 nan 0.000 0.414 92 L N 1.071 122.321 121.223 0.045 0.000 1.970 92 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 92 L C 2.768 179.652 176.870 0.024 0.000 1.071 92 L CA 1.940 56.792 54.840 0.019 0.000 0.751 92 L CB -0.600 41.442 42.059 -0.028 0.000 0.889 92 L HN 0.119 nan 8.230 nan 0.000 0.432 93 R N -0.936 119.575 120.500 0.018 0.000 2.092 93 R HA -0.109 4.230 4.340 -0.000 0.000 0.231 93 R C 2.372 178.691 176.300 0.032 0.000 1.119 93 R CA 1.529 57.640 56.100 0.018 0.000 0.970 93 R CB -0.413 29.895 30.300 0.012 0.000 0.864 93 R HN 0.665 nan 8.270 nan 0.000 0.440 94 S N -0.066 115.660 115.700 0.044 0.000 2.371 94 S HA -0.057 4.412 4.470 -0.000 0.000 0.221 94 S C 1.890 176.526 174.600 0.061 0.000 1.036 94 S CA 0.954 59.183 58.200 0.047 0.000 0.965 94 S CB 0.017 63.245 63.200 0.047 0.000 0.845 94 S HN 0.234 nan 8.310 nan 0.000 0.475 95 V N -1.604 118.363 119.914 0.089 0.000 3.398 95 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 95 V C 0.010 176.208 176.094 0.173 0.000 1.496 95 V CA -0.521 61.848 62.300 0.115 0.000 1.044 95 V CB 0.262 32.153 31.823 0.115 0.000 0.880 95 V HN 0.246 nan 8.190 nan 0.000 0.443 96 V N 3.763 123.765 119.914 0.146 0.000 2.368 96 V HA 0.423 4.543 4.120 -0.000 0.000 0.266 96 V C -2.281 173.846 176.094 0.054 0.000 1.045 96 V CA -1.446 60.915 62.300 0.101 0.000 0.899 96 V CB 0.813 32.601 31.823 -0.059 0.000 1.006 96 V HN 0.348 nan 8.190 nan 0.000 0.470 97 P HA 0.166 nan 4.420 nan 0.000 0.271 97 P C -1.827 175.484 177.300 0.019 0.000 1.226 97 P CA -1.312 61.826 63.100 0.065 0.000 0.765 97 P CB 0.361 32.118 31.700 0.095 0.000 0.835 98 P HA -0.197 nan 4.420 nan 0.000 0.221 98 P C 0.990 178.289 177.300 -0.003 0.000 1.145 98 P CA 1.263 64.359 63.100 -0.007 0.000 0.795 98 P CB -0.210 31.489 31.700 -0.001 0.000 0.775 99 A N -0.345 122.483 122.820 0.013 0.000 2.172 99 A HA -0.097 4.222 4.320 -0.000 0.000 0.216 99 A C 2.126 179.722 177.584 0.020 0.000 1.154 99 A CA 1.624 53.671 52.037 0.017 0.000 0.701 99 A CB -1.717 17.297 19.000 0.023 0.000 0.789 99 A HN 0.178 nan 8.150 nan 0.000 0.465 100 T N 0.482 115.049 114.554 0.022 0.000 2.822 100 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 100 T C 1.089 175.791 174.700 0.002 0.000 1.064 100 T CA 1.328 63.445 62.100 0.028 0.000 1.131 100 T CB -0.503 68.348 68.868 -0.029 0.000 0.858 100 T HN 0.715 nan 8.240 nan 0.000 0.483 101 N N 0.997 119.690 118.700 -0.012 0.000 2.705 101 N HA -0.176 4.564 4.740 -0.000 0.000 0.255 101 N C -0.622 174.880 175.510 -0.015 0.000 1.008 101 N CA 0.453 53.496 53.050 -0.011 0.000 0.742 101 N CB -0.662 37.825 38.487 -0.000 0.000 0.906 101 N HN 0.256 nan 8.380 nan 0.000 0.541 102 R N 0.308 120.789 120.500 -0.032 0.000 2.628 102 R HA 0.613 4.953 4.340 -0.000 0.000 0.288 102 R C -2.445 173.829 176.300 -0.044 0.000 0.980 102 R CA -1.958 54.125 56.100 -0.030 0.000 0.891 102 R CB 1.057 31.340 30.300 -0.028 0.000 1.188 102 R HN 0.027 nan 8.270 nan 0.000 0.450 103 P HA 0.033 nan 4.420 nan 0.000 0.266 103 P C -0.917 176.348 177.300 -0.058 0.000 1.195 103 P CA -0.306 62.768 63.100 -0.044 0.000 0.768 103 P CB 0.604 32.275 31.700 -0.047 0.000 0.838 104 V N 1.303 121.178 119.914 -0.066 0.000 2.680 104 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 104 V C -0.661 175.382 176.094 -0.084 0.000 1.052 104 V CA -0.876 61.374 62.300 -0.082 0.000 0.908 104 V CB 2.263 34.028 31.823 -0.097 0.000 1.001 104 V HN 0.171 nan 8.190 nan 0.000 0.431 105 V N 6.071 125.926 119.914 -0.099 0.000 2.347 105 V HA 0.446 4.566 4.120 -0.000 0.000 0.280 105 V C 0.071 176.094 176.094 -0.118 0.000 1.021 105 V CA -0.427 61.815 62.300 -0.097 0.000 0.847 105 V CB 1.279 33.045 31.823 -0.095 0.000 0.990 105 V HN 0.835 nan 8.190 nan 0.000 0.444 106 L N 4.723 125.882 121.223 -0.107 0.000 2.292 106 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 106 L C 0.580 177.368 176.870 -0.137 0.000 1.065 106 L CA -0.666 54.101 54.840 -0.121 0.000 0.806 106 L CB 1.123 43.124 42.059 -0.096 0.000 1.175 106 L HN 0.594 nan 8.230 nan 0.000 0.431 107 R N 3.437 123.836 120.500 -0.169 0.000 2.421 107 R HA 0.182 4.522 4.340 -0.000 0.000 0.305 107 R C 0.102 176.272 176.300 -0.216 0.000 1.039 107 R CA 0.457 56.421 56.100 -0.227 0.000 1.003 107 R CB 0.660 30.788 30.300 -0.287 0.000 0.959 107 R HN 0.679 nan 8.270 nan 0.000 0.427 108 A N 3.282 125.979 122.820 -0.205 0.000 2.564 108 A HA 0.269 4.589 4.320 -0.000 0.000 0.279 108 A C -0.378 177.113 177.584 -0.156 0.000 1.232 108 A CA 0.163 52.110 52.037 -0.151 0.000 0.950 108 A CB -0.093 18.843 19.000 -0.105 0.000 1.138 108 A HN 0.779 nan 8.150 nan 0.000 0.526 109 S N -1.830 113.725 115.700 -0.242 0.000 2.632 109 S HA 0.941 5.411 4.470 -0.000 0.000 0.289 109 S C 0.018 174.475 174.600 -0.240 0.000 1.115 109 S CA -0.133 57.956 58.200 -0.184 0.000 0.889 109 S CB 1.943 65.067 63.200 -0.127 0.000 1.116 109 S HN 1.504 nan 8.310 nan 0.000 0.486 110 G N -0.526 108.258 108.800 -0.026 0.000 2.392 110 G HA2 0.631 4.591 3.960 -0.000 0.000 0.260 110 G HA3 0.631 4.591 3.960 -0.000 0.000 0.260 110 G C 0.070 175.048 174.900 0.131 0.000 1.226 110 G CA 0.299 45.493 45.100 0.157 0.000 0.913 110 G HN 2.124 nan 8.290 nan 0.000 0.483 111 A N -1.110 121.796 122.820 0.144 0.000 3.201 111 A HA -0.125 4.195 4.320 -0.000 0.000 0.260 111 A C 0.565 178.184 177.584 0.058 0.000 1.222 111 A CA 1.968 54.051 52.037 0.077 0.000 1.124 111 A CB -2.554 16.461 19.000 0.025 0.000 1.155 111 A HN 2.418 nan 8.150 nan 0.000 0.924 112 N N 0.301 119.063 118.700 0.103 0.000 2.502 112 N HA 0.803 5.543 4.740 -0.000 0.000 0.280 112 N C -0.226 175.369 175.510 0.142 0.000 1.223 112 N CA 0.173 53.261 53.050 0.064 0.000 0.966 112 N CB 1.485 39.971 38.487 -0.002 0.000 1.203 112 N HN 1.327 nan 8.380 nan 0.000 0.565 113 S N -2.041 113.739 115.700 0.134 0.000 2.615 113 S HA 0.328 4.797 4.470 -0.000 0.000 0.269 113 S C 0.882 175.602 174.600 0.200 0.000 1.161 113 S CA -0.755 57.563 58.200 0.196 0.000 0.817 113 S CB 0.005 63.271 63.200 0.110 0.000 1.131 113 S HN 0.631 nan 8.310 nan 0.000 0.467 114 I N -0.651 120.034 120.570 0.192 0.000 2.700 114 I HA 0.090 4.259 4.170 -0.000 0.000 0.261 114 I C 1.284 177.452 176.117 0.085 0.000 1.219 114 I CA 0.999 62.389 61.300 0.149 0.000 1.463 114 I CB -0.605 37.439 38.000 0.073 0.000 1.092 114 I HN 0.532 nan 8.210 nan 0.000 0.452 115 L N 1.007 122.270 121.223 0.067 0.000 2.591 115 L HA 0.403 4.743 4.340 -0.000 0.000 0.228 115 L C 1.069 177.964 176.870 0.043 0.000 1.133 115 L CA 0.030 54.897 54.840 0.046 0.000 0.880 115 L CB -0.441 41.639 42.059 0.035 0.000 1.033 115 L HN 0.441 nan 8.230 nan 0.000 0.450 116 A N -0.427 122.422 122.820 0.049 0.000 2.525 116 A HA 0.482 4.801 4.320 -0.000 0.000 0.291 116 A C -0.893 176.712 177.584 0.034 0.000 1.268 116 A CA -0.517 51.543 52.037 0.039 0.000 0.712 116 A CB 0.795 19.814 19.000 0.031 0.000 1.320 116 A HN 0.018 nan 8.150 nan 0.000 0.456 117 E N -0.273 119.950 120.200 0.039 0.000 2.480 117 E HA 0.099 4.449 4.350 -0.000 0.000 0.258 117 E C 0.471 177.051 176.600 -0.032 0.000 0.984 117 E CA 0.068 56.490 56.400 0.037 0.000 0.930 117 E CB 0.382 30.167 29.700 0.142 0.000 0.936 117 E HN 0.560 nan 8.360 nan 0.000 0.466 118 L N 3.958 125.127 121.223 -0.091 0.000 2.141 118 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 118 L C 1.893 178.478 176.870 -0.475 0.000 1.094 118 L CA 2.120 56.836 54.840 -0.207 0.000 0.763 118 L CB -0.383 41.574 42.059 -0.170 0.000 0.908 118 L HN 0.715 nan 8.230 nan 0.000 0.437 119 S N -1.754 113.605 115.700 -0.568 0.000 2.603 119 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 119 S C 1.142 175.559 174.600 -0.305 0.000 0.967 119 S CA -0.032 57.583 58.200 -0.975 0.000 0.920 119 S CB -0.795 62.010 63.200 -0.658 0.000 0.773 119 S HN 0.434 nan 8.310 nan 0.000 0.529 120 N N 3.066 121.628 118.700 -0.230 0.000 3.103 120 N HA 0.147 4.887 4.740 -0.000 0.000 0.305 120 N C -0.746 174.621 175.510 -0.238 0.000 1.232 120 N CA 0.124 52.907 53.050 -0.445 0.000 1.190 120 N CB -0.343 37.815 38.487 -0.549 0.000 1.461 120 N HN 0.566 nan 8.380 nan 0.000 0.538 121 E N 0.051 120.192 120.200 -0.100 0.000 2.202 121 E HA 0.689 5.039 4.350 -0.000 0.000 0.272 121 E C -0.853 175.741 176.600 -0.010 0.000 0.951 121 E CA -0.959 55.448 56.400 0.011 0.000 0.813 121 E CB 1.618 31.409 29.700 0.152 0.000 1.151 121 E HN 0.429 nan 8.360 nan 0.000 0.398 122 A N 1.647 124.463 122.820 -0.007 0.000 2.435 122 A HA 0.526 4.846 4.320 -0.000 0.000 0.296 122 A C -0.675 176.900 177.584 -0.016 0.000 1.147 122 A CA -0.686 51.342 52.037 -0.015 0.000 0.775 122 A CB 1.105 20.091 19.000 -0.024 0.000 1.340 122 A HN 0.383 nan 8.150 nan 0.000 0.427 123 V N 0.855 120.755 119.914 -0.022 0.000 2.585 123 V HA 0.314 4.434 4.120 -0.000 0.000 0.296 123 V C 1.225 177.299 176.094 -0.034 0.000 1.035 123 V CA 1.114 63.393 62.300 -0.034 0.000 1.084 123 V CB 0.856 32.660 31.823 -0.031 0.000 0.953 123 V HN 1.169 nan 8.190 nan 0.000 0.483 124 A N 5.617 128.407 122.820 -0.051 0.000 2.431 124 A HA 0.610 4.930 4.320 -0.000 0.000 0.239 124 A C 0.041 177.600 177.584 -0.042 0.000 1.230 124 A CA 0.115 52.126 52.037 -0.043 0.000 0.928 124 A CB 0.042 19.008 19.000 -0.056 0.000 1.006 124 A HN 0.912 nan 8.150 nan 0.000 0.520 125 L N -2.887 118.309 121.223 -0.046 0.000 2.506 125 L HA 0.709 5.049 4.340 -0.000 0.000 0.257 125 L C -0.348 176.502 176.870 -0.033 0.000 0.964 125 L CA -0.931 53.886 54.840 -0.037 0.000 0.836 125 L CB 0.878 42.910 42.059 -0.044 0.000 1.384 125 L HN 0.091 nan 8.230 nan 0.000 0.410 126 S N 1.474 117.160 115.700 -0.025 0.000 2.592 126 S HA 0.381 4.850 4.470 -0.000 0.000 0.271 126 S C 1.058 175.645 174.600 -0.023 0.000 1.326 126 S CA -0.185 58.002 58.200 -0.021 0.000 1.024 126 S CB 0.877 64.068 63.200 -0.015 0.000 0.921 126 S HN 0.893 nan 8.310 nan 0.000 0.527 127 M N 1.467 121.054 119.600 -0.021 0.000 2.159 127 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 127 M C 1.519 177.809 176.300 -0.017 0.000 1.063 127 M CA 1.900 57.188 55.300 -0.020 0.000 1.110 127 M CB -1.420 31.169 32.600 -0.017 0.000 1.374 127 M HN 0.988 nan 8.290 nan 0.000 0.411 128 D N -0.329 120.063 120.400 -0.014 0.000 2.157 128 D HA -0.270 4.370 4.640 -0.000 0.000 0.191 128 D C 1.623 177.915 176.300 -0.012 0.000 1.004 128 D CA 2.161 56.154 54.000 -0.011 0.000 0.854 128 D CB -0.278 40.516 40.800 -0.010 0.000 0.936 128 D HN 0.522 nan 8.370 nan 0.000 0.446 129 D N -1.284 119.107 120.400 -0.015 0.000 2.213 129 D HA 0.103 4.742 4.640 -0.000 0.000 0.205 129 D C 1.958 178.245 176.300 -0.021 0.000 0.961 129 D CA 1.165 55.155 54.000 -0.016 0.000 0.853 129 D CB -0.356 40.434 40.800 -0.017 0.000 0.967 129 D HN 0.277 nan 8.370 nan 0.000 0.496 130 A N 0.089 122.894 122.820 -0.025 0.000 1.883 130 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 130 A C 2.474 180.045 177.584 -0.022 0.000 1.186 130 A CA 1.778 53.798 52.037 -0.029 0.000 0.624 130 A CB -0.920 18.061 19.000 -0.032 0.000 0.822 130 A HN 0.186 nan 8.150 nan 0.000 0.444 131 V N 0.004 119.909 119.914 -0.016 0.000 2.295 131 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 131 V C 2.643 178.731 176.094 -0.009 0.000 1.049 131 V CA 2.331 64.625 62.300 -0.010 0.000 1.024 131 V CB -0.856 30.963 31.823 -0.006 0.000 0.648 131 V HN 0.686 nan 8.190 nan 0.000 0.447 132 R N -0.072 120.422 120.500 -0.010 0.000 2.103 132 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 132 R C 2.027 178.321 176.300 -0.011 0.000 1.142 132 R CA 1.681 57.776 56.100 -0.009 0.000 0.960 132 R CB -0.263 30.032 30.300 -0.009 0.000 0.858 132 R HN 0.471 nan 8.270 nan 0.000 0.439 133 L N 0.726 121.940 121.223 -0.015 0.000 2.599 133 L HA 0.033 4.373 4.340 -0.000 0.000 0.230 133 L C 0.373 177.231 176.870 -0.021 0.000 1.141 133 L CA 0.106 54.934 54.840 -0.020 0.000 0.877 133 L CB -0.323 41.720 42.059 -0.027 0.000 1.009 133 L HN 0.368 nan 8.230 nan 0.000 0.447 134 N N 0.099 118.789 118.700 -0.015 0.000 2.758 134 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 134 N C -0.149 175.349 175.510 -0.020 0.000 1.076 134 N CA 0.621 53.664 53.050 -0.012 0.000 0.696 134 N CB -1.126 37.356 38.487 -0.008 0.000 0.979 134 N HN 0.221 nan 8.380 nan 0.000 0.550 135 S N -0.618 115.067 115.700 -0.026 0.000 2.576 135 S HA 0.089 4.558 4.470 -0.000 0.000 0.272 135 S C 1.507 176.092 174.600 -0.026 0.000 1.352 135 S CA -0.017 58.162 58.200 -0.034 0.000 1.021 135 S CB 1.063 64.239 63.200 -0.040 0.000 0.887 135 S HN 0.485 nan 8.310 nan 0.000 0.542 136 C N 1.075 120.355 119.300 -0.033 0.000 2.674 136 C HA 0.631 5.091 4.460 -0.000 0.000 0.276 136 C C 1.173 176.150 174.990 -0.022 0.000 1.300 136 C CA 0.212 59.215 59.018 -0.026 0.000 1.732 136 C CB -1.374 26.345 27.740 -0.035 0.000 2.076 136 C HN 0.923 nan 8.230 nan 0.000 0.548 137 A N -0.125 122.675 122.820 -0.033 0.000 2.601 137 A HA 0.659 4.979 4.320 -0.000 0.000 0.291 137 A C -1.206 176.350 177.584 -0.046 0.000 1.075 137 A CA -0.140 51.879 52.037 -0.030 0.000 0.671 137 A CB 0.566 19.554 19.000 -0.021 0.000 1.277 137 A HN 0.637 nan 8.150 nan 0.000 0.417 138 V N -2.099 117.787 119.914 -0.045 0.000 2.769 138 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 138 V C 0.023 176.076 176.094 -0.068 0.000 1.061 138 V CA -0.280 61.982 62.300 -0.062 0.000 0.931 138 V CB 1.225 33.014 31.823 -0.057 0.000 1.010 138 V HN 2.305 nan 8.190 nan 0.000 0.433 139 A N 2.499 125.265 122.820 -0.091 0.000 2.386 139 A HA 1.059 5.379 4.320 -0.000 0.000 0.311 139 A C -0.169 177.343 177.584 -0.119 0.000 1.068 139 A CA -0.186 51.793 52.037 -0.097 0.000 0.743 139 A CB 1.629 20.565 19.000 -0.106 0.000 1.258 139 A HN 2.427 nan 8.150 nan 0.000 0.429 140 A N 1.551 124.308 122.820 -0.105 0.000 2.515 140 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 140 A C -1.039 176.477 177.584 -0.114 0.000 1.059 140 A CA -0.645 51.326 52.037 -0.111 0.000 0.698 140 A CB 1.180 20.129 19.000 -0.085 0.000 1.289 140 A HN 0.733 nan 8.150 nan 0.000 0.404 141 Q N 0.607 120.328 119.800 -0.132 0.000 2.288 141 Q HA 0.374 4.714 4.340 -0.000 0.000 0.254 141 Q C -0.402 175.444 176.000 -0.257 0.000 0.932 141 Q CA -0.219 55.429 55.803 -0.258 0.000 0.902 141 Q CB 1.927 30.401 28.738 -0.441 0.000 1.203 141 Q HN 0.622 nan 8.270 nan 0.000 0.415 142 V N 3.685 123.436 119.914 -0.272 0.000 2.547 142 V HA 0.313 4.433 4.120 -0.000 0.000 0.299 142 V C -1.390 174.554 176.094 -0.249 0.000 1.040 142 V CA -0.459 61.748 62.300 -0.156 0.000 0.913 142 V CB 0.835 32.618 31.823 -0.066 0.000 0.992 142 V HN 0.708 nan 8.190 nan 0.000 0.449 143 Y N 6.461 126.820 120.300 0.098 0.000 2.553 143 Y HA 0.468 5.018 4.550 -0.001 0.000 0.369 143 Y C 0.415 176.401 175.900 0.143 0.000 0.964 143 Y CA -1.006 57.174 58.100 0.135 0.000 1.156 143 Y CB 0.390 38.922 38.460 0.120 0.000 1.218 143 Y HN 0.379 nan 8.280 nan 0.000 0.630 144 I N 1.277 121.993 120.570 0.243 0.000 2.752 144 I HA 0.017 4.186 4.170 -0.000 0.000 0.289 144 I C 1.439 177.734 176.117 0.298 0.000 1.197 144 I CA 1.146 62.563 61.300 0.194 0.000 1.432 144 I CB -0.034 37.988 38.000 0.036 0.000 1.359 144 I HN 0.833 nan 8.210 nan 0.000 0.571 145 G N 4.545 113.468 108.800 0.205 0.000 2.225 145 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.254 145 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.254 145 G C 0.519 175.482 174.900 0.105 0.000 0.988 145 G CA 0.324 45.522 45.100 0.164 0.000 0.625 145 G HN 0.586 nan 8.290 nan 0.000 0.527 146 S N -0.630 115.149 115.700 0.132 0.000 2.707 146 S HA 0.492 4.962 4.470 -0.000 0.000 0.276 146 S C 1.222 175.816 174.600 -0.010 0.000 1.179 146 S CA 0.275 58.511 58.200 0.061 0.000 0.992 146 S CB 1.811 65.056 63.200 0.075 0.000 1.030 146 S HN 0.404 nan 8.310 nan 0.000 0.554 147 E N -0.219 119.918 120.200 -0.105 0.000 2.085 147 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 147 E C -0.106 176.256 176.600 -0.396 0.000 0.994 147 E CA 1.500 57.728 56.400 -0.288 0.000 0.801 147 E CB -0.069 29.377 29.700 -0.423 0.000 0.743 147 E HN 0.687 nan 8.360 nan 0.000 0.453 148 Y N 0.634 120.935 120.300 0.002 0.000 2.811 148 Y HA 0.156 4.706 4.550 -0.000 0.000 0.330 148 Y C 1.453 177.414 175.900 0.102 0.000 1.081 148 Y CA -0.136 57.987 58.100 0.040 0.000 1.408 148 Y CB 0.007 38.467 38.460 0.000 0.000 1.235 148 Y HN 0.150 nan 8.280 nan 0.000 0.529 149 E N 0.187 120.500 120.200 0.190 0.000 2.070 149 E HA -0.363 3.987 4.350 -0.000 0.000 0.197 149 E C 1.716 178.438 176.600 0.203 0.000 1.004 149 E CA 2.027 58.549 56.400 0.205 0.000 0.805 149 E CB -0.041 29.750 29.700 0.152 0.000 0.744 149 E HN 0.701 nan 8.360 nan 0.000 0.451 150 H N 0.059 119.191 119.070 0.102 0.000 2.290 150 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 150 H C 2.198 177.585 175.328 0.098 0.000 1.087 150 H CA 2.434 58.531 56.048 0.083 0.000 1.291 150 H CB -0.252 29.548 29.762 0.063 0.000 1.369 150 H HN 0.112 nan 8.280 nan 0.000 0.492 151 Q N 0.443 120.339 119.800 0.160 0.000 2.135 151 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 151 Q C 2.578 178.605 176.000 0.045 0.000 0.981 151 Q CA 2.204 58.053 55.803 0.076 0.000 0.856 151 Q CB -0.576 28.254 28.738 0.153 0.000 0.902 151 Q HN 0.611 nan 8.270 nan 0.000 0.425 152 S N -0.796 114.977 115.700 0.121 0.000 2.382 152 S HA -0.129 4.340 4.470 -0.000 0.000 0.228 152 S C 1.971 176.592 174.600 0.035 0.000 1.027 152 S CA 1.286 59.560 58.200 0.124 0.000 0.991 152 S CB -0.601 62.756 63.200 0.262 0.000 0.823 152 S HN 0.473 nan 8.310 nan 0.000 0.469 153 I N 1.625 122.197 120.570 0.003 0.000 2.353 153 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 153 I C 2.695 178.766 176.117 -0.077 0.000 1.119 153 I CA 1.130 62.406 61.300 -0.039 0.000 1.417 153 I CB -0.317 37.657 38.000 -0.044 0.000 1.078 153 I HN 0.255 nan 8.210 nan 0.000 0.421 154 K N 0.854 121.176 120.400 -0.130 0.000 2.063 154 K HA -0.187 4.132 4.320 -0.000 0.000 0.208 154 K C 1.919 178.480 176.600 -0.064 0.000 1.048 154 K CA 1.568 57.781 56.287 -0.123 0.000 0.928 154 K CB -0.321 32.081 32.500 -0.163 0.000 0.713 154 K HN 0.289 nan 8.250 nan 0.000 0.442 155 N N 1.134 119.809 118.700 -0.042 0.000 2.061 155 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 155 N C 1.728 177.216 175.510 -0.036 0.000 1.030 155 N CA 1.205 54.237 53.050 -0.030 0.000 0.856 155 N CB -0.292 38.187 38.487 -0.015 0.000 1.023 155 N HN 0.111 nan 8.380 nan 0.000 0.424 156 I N 1.307 121.854 120.570 -0.038 0.000 2.179 156 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 156 I C 2.296 178.391 176.117 -0.037 0.000 1.088 156 I CA 0.674 61.950 61.300 -0.039 0.000 1.357 156 I CB -1.066 36.910 38.000 -0.039 0.000 1.051 156 I HN 0.070 nan 8.210 nan 0.000 0.409 157 I N 0.448 120.995 120.570 -0.040 0.000 2.145 157 I HA -0.397 3.773 4.170 -0.000 0.000 0.244 157 I C 2.760 178.858 176.117 -0.030 0.000 1.075 157 I CA 1.683 62.962 61.300 -0.035 0.000 1.332 157 I CB -0.404 37.570 38.000 -0.042 0.000 1.033 157 I HN 0.367 nan 8.210 nan 0.000 0.410 158 Q N 0.895 120.675 119.800 -0.032 0.000 2.020 158 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 158 Q C 2.398 178.383 176.000 -0.025 0.000 0.982 158 Q CA 1.711 57.498 55.803 -0.026 0.000 0.838 158 Q CB -0.082 28.640 28.738 -0.026 0.000 0.899 158 Q HN 0.505 nan 8.270 nan 0.000 0.423 159 L N -0.178 121.028 121.223 -0.030 0.000 2.083 159 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 159 L C 2.418 179.273 176.870 -0.026 0.000 1.083 159 L CA 0.669 55.491 54.840 -0.030 0.000 0.752 159 L CB -0.366 41.671 42.059 -0.037 0.000 0.899 159 L HN 0.139 nan 8.230 nan 0.000 0.433 160 V N -0.350 119.549 119.914 -0.025 0.000 2.295 160 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 160 V C 2.157 178.240 176.094 -0.018 0.000 1.049 160 V CA 1.911 64.198 62.300 -0.021 0.000 1.024 160 V CB -0.507 31.303 31.823 -0.021 0.000 0.648 160 V HN 0.410 nan 8.190 nan 0.000 0.447 161 D N 0.517 120.907 120.400 -0.018 0.000 2.116 161 D HA -0.182 4.457 4.640 -0.000 0.000 0.193 161 D C 2.171 178.463 176.300 -0.013 0.000 0.998 161 D CA 1.918 55.910 54.000 -0.014 0.000 0.836 161 D CB -0.344 40.447 40.800 -0.014 0.000 0.951 161 D HN 0.454 nan 8.370 nan 0.000 0.449 162 A N 0.294 123.105 122.820 -0.015 0.000 1.968 162 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 162 A C 2.335 179.911 177.584 -0.013 0.000 1.169 162 A CA 1.810 53.839 52.037 -0.013 0.000 0.638 162 A CB -0.805 18.185 19.000 -0.016 0.000 0.812 162 A HN 0.301 nan 8.150 nan 0.000 0.446 163 G N -0.822 107.970 108.800 -0.014 0.000 2.402 163 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 163 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 163 G C 1.454 176.349 174.900 -0.009 0.000 1.162 163 G CA 1.117 46.209 45.100 -0.013 0.000 0.777 163 G HN 0.321 nan 8.290 nan 0.000 0.539 164 M N 0.673 120.268 119.600 -0.010 0.000 2.279 164 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 164 M C 2.202 178.499 176.300 -0.004 0.000 1.062 164 M CA 0.904 56.200 55.300 -0.008 0.000 1.099 164 M CB -0.700 31.895 32.600 -0.009 0.000 1.394 164 M HN 0.223 nan 8.290 nan 0.000 0.426 165 K N -0.790 119.608 120.400 -0.005 0.000 2.442 165 K HA -0.020 4.300 4.320 -0.000 0.000 0.198 165 K C 1.545 178.145 176.600 0.000 0.000 1.042 165 K CA 0.663 56.949 56.287 -0.003 0.000 0.958 165 K CB 0.344 32.841 32.500 -0.004 0.000 0.766 165 K HN 0.165 nan 8.250 nan 0.000 0.474 166 V N -0.992 118.923 119.914 0.001 0.000 3.392 166 V HA 0.118 4.238 4.120 -0.000 0.000 0.285 166 V C 0.584 176.684 176.094 0.010 0.000 1.582 166 V CA 0.583 62.886 62.300 0.004 0.000 1.034 166 V CB 1.199 33.021 31.823 -0.001 0.000 0.846 166 V HN 0.440 nan 8.190 nan 0.000 0.431 167 G N 1.518 110.323 108.800 0.007 0.000 2.147 167 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 167 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 167 G C -0.085 174.816 174.900 0.002 0.000 1.005 167 G CA 0.641 45.747 45.100 0.009 0.000 0.713 167 G HN 0.450 nan 8.290 nan 0.000 0.515 168 M N 1.366 120.965 119.600 -0.003 0.000 2.129 168 M HA 0.626 5.106 4.480 -0.000 0.000 0.348 168 M C -2.339 173.956 176.300 -0.008 0.000 1.116 168 M CA -2.717 52.579 55.300 -0.006 0.000 1.022 168 M CB 1.319 33.913 32.600 -0.010 0.000 1.599 168 M HN -0.055 nan 8.290 nan 0.000 0.449 169 P HA 0.283 nan 4.420 nan 0.000 0.275 169 P C -1.126 176.171 177.300 -0.004 0.000 1.228 169 P CA -0.299 62.802 63.100 0.003 0.000 0.786 169 P CB 0.666 32.381 31.700 0.025 0.000 0.927 170 T N 2.712 117.262 114.554 -0.006 0.000 2.823 170 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 170 T C -0.178 174.515 174.700 -0.012 0.000 0.998 170 T CA -0.416 61.673 62.100 -0.017 0.000 0.994 170 T CB 0.623 69.477 68.868 -0.024 0.000 0.960 170 T HN 0.344 nan 8.240 nan 0.000 0.448 171 M N 3.435 123.022 119.600 -0.022 0.000 2.149 171 M HA 0.680 5.160 4.480 -0.000 0.000 0.342 171 M C -0.550 175.725 176.300 -0.043 0.000 1.068 171 M CA -0.686 54.601 55.300 -0.021 0.000 0.991 171 M CB 0.581 33.168 32.600 -0.022 0.000 1.596 171 M HN 0.686 nan 8.290 nan 0.000 0.439 172 A N 5.019 127.814 122.820 -0.042 0.000 2.301 172 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 172 A C -0.943 176.600 177.584 -0.068 0.000 1.185 172 A CA -0.621 51.381 52.037 -0.058 0.000 0.830 172 A CB 0.724 19.693 19.000 -0.051 0.000 1.112 172 A HN 0.674 nan 8.150 nan 0.000 0.508 173 V N 2.528 122.388 119.914 -0.091 0.000 2.417 173 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 173 V C 0.599 176.632 176.094 -0.102 0.000 1.024 173 V CA -0.245 61.995 62.300 -0.101 0.000 0.861 173 V CB 1.662 33.422 31.823 -0.105 0.000 0.985 173 V HN 0.996 nan 8.190 nan 0.000 0.436 174 T N 1.632 116.160 114.554 -0.043 0.000 2.855 174 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 174 T C 0.507 175.308 174.700 0.167 0.000 0.941 174 T CA -0.198 61.941 62.100 0.065 0.000 1.030 174 T CB 0.404 69.395 68.868 0.204 0.000 0.935 174 T HN 0.865 nan 8.240 nan 0.000 0.564 175 G N 2.392 111.166 108.800 -0.042 0.000 2.448 175 G HA2 0.560 4.520 3.960 -0.000 0.000 0.285 175 G HA3 0.560 4.520 3.960 -0.000 0.000 0.285 175 G C -0.380 174.698 174.900 0.298 0.000 1.176 175 G CA -0.713 44.404 45.100 0.028 0.000 0.852 175 G HN 0.766 nan 8.290 nan 0.000 0.530 182 R N 4.318 124.660 120.500 -0.263 0.000 4.390 182 R HA 0.340 4.680 4.340 -0.000 0.000 0.229 182 R C -0.242 176.008 176.300 -0.082 0.000 1.674 182 R CA -0.298 55.656 56.100 -0.243 0.000 1.526 182 R CB -0.094 30.194 30.300 -0.020 0.000 1.418 182 R HN 0.818 nan 8.270 nan 0.000 0.790 183 D N -1.334 118.975 120.400 -0.151 0.000 2.506 183 D HA -0.034 4.606 4.640 -0.000 0.000 0.254 183 D C 0.681 177.038 176.300 0.095 0.000 1.089 183 D CA -0.738 53.270 54.000 0.013 0.000 1.050 183 D CB 0.771 41.568 40.800 -0.005 0.000 1.221 183 D HN -0.087 nan 8.370 nan 0.000 0.589 184 Q N 0.340 120.219 119.800 0.132 0.000 2.050 184 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 184 Q C 2.021 178.081 176.000 0.100 0.000 0.980 184 Q CA 1.867 57.763 55.803 0.155 0.000 0.840 184 Q CB -0.117 28.677 28.738 0.093 0.000 0.898 184 Q HN 0.710 nan 8.270 nan 0.000 0.424 185 R N -1.066 119.467 120.500 0.054 0.000 2.120 185 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 185 R C 2.232 178.544 176.300 0.020 0.000 1.123 185 R CA 1.480 57.597 56.100 0.030 0.000 0.975 185 R CB -1.077 29.236 30.300 0.022 0.000 0.866 185 R HN 0.294 nan 8.270 nan 0.000 0.446 186 Y N 1.040 121.265 120.300 -0.125 0.000 2.163 186 Y HA -0.094 4.455 4.550 -0.001 0.000 0.288 186 Y C 1.551 177.362 175.900 -0.149 0.000 1.136 186 Y CA 1.338 59.314 58.100 -0.207 0.000 1.147 186 Y CB -0.159 38.065 38.460 -0.393 0.000 0.987 186 Y HN -0.076 nan 8.280 nan 0.000 0.509 187 F N -0.547 119.398 119.950 -0.007 0.000 2.325 187 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 187 F C 2.692 178.408 175.800 -0.140 0.000 1.090 187 F CA 1.299 59.245 58.000 -0.090 0.000 1.392 187 F CB -1.039 38.016 39.000 0.092 0.000 1.053 187 F HN -0.025 nan 8.300 nan 0.000 0.521 188 S N 0.235 115.972 115.700 0.062 0.000 2.368 188 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 188 S C 2.077 176.638 174.600 -0.065 0.000 1.030 188 S CA 0.924 59.116 58.200 -0.013 0.000 0.999 188 S CB -0.533 62.658 63.200 -0.015 0.000 0.844 188 S HN 0.262 nan 8.310 nan 0.000 0.459 189 L N 1.874 123.028 121.223 -0.116 0.000 1.970 189 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 189 L C 2.375 179.146 176.870 -0.165 0.000 1.071 189 L CA 2.226 56.980 54.840 -0.142 0.000 0.751 189 L CB -1.160 40.794 42.059 -0.175 0.000 0.889 189 L HN 0.250 nan 8.230 nan 0.000 0.432 190 A N -1.260 121.395 122.820 -0.274 0.000 1.877 190 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 190 A C 2.338 179.870 177.584 -0.087 0.000 1.186 190 A CA 2.715 54.629 52.037 -0.205 0.000 0.620 190 A CB -1.433 17.400 19.000 -0.279 0.000 0.822 190 A HN 0.646 nan 8.150 nan 0.000 0.443 191 T N -2.115 112.408 114.554 -0.052 0.000 2.777 191 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 191 T C 1.982 176.651 174.700 -0.052 0.000 1.040 191 T CA 1.490 63.566 62.100 -0.041 0.000 1.141 191 T CB -0.296 68.548 68.868 -0.040 0.000 0.868 191 T HN 0.354 nan 8.240 nan 0.000 0.444 192 R N 1.452 121.918 120.500 -0.057 0.000 2.081 192 R HA 0.156 4.495 4.340 -0.000 0.000 0.235 192 R C 2.333 178.606 176.300 -0.045 0.000 1.131 192 R CA 1.263 57.332 56.100 -0.052 0.000 0.960 192 R CB -1.147 29.122 30.300 -0.050 0.000 0.856 192 R HN 0.583 nan 8.270 nan 0.000 0.436 193 I N 0.254 120.796 120.570 -0.048 0.000 2.127 193 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 193 I C 2.302 178.398 176.117 -0.035 0.000 1.075 193 I CA 1.524 62.801 61.300 -0.038 0.000 1.334 193 I CB -0.568 37.410 38.000 -0.037 0.000 1.040 193 I HN 0.322 nan 8.210 nan 0.000 0.405 194 A N 0.787 123.583 122.820 -0.039 0.000 1.892 194 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 194 A C 2.529 180.092 177.584 -0.035 0.000 1.188 194 A CA 2.234 54.249 52.037 -0.037 0.000 0.631 194 A CB -0.956 18.020 19.000 -0.041 0.000 0.822 194 A HN 0.479 nan 8.150 nan 0.000 0.447 195 A N -0.695 122.102 122.820 -0.038 0.000 1.933 195 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 195 A C 1.974 179.539 177.584 -0.032 0.000 1.175 195 A CA 2.048 54.062 52.037 -0.037 0.000 0.628 195 A CB -0.464 18.510 19.000 -0.043 0.000 0.814 195 A HN 0.600 nan 8.150 nan 0.000 0.444 196 E N -0.964 119.217 120.200 -0.031 0.000 2.150 196 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 196 E C 1.860 178.446 176.600 -0.023 0.000 0.985 196 E CA 1.152 57.536 56.400 -0.026 0.000 0.814 196 E CB -0.140 29.545 29.700 -0.025 0.000 0.752 196 E HN 0.414 nan 8.360 nan 0.000 0.466 197 M N -1.233 118.352 119.600 -0.024 0.000 2.394 197 M HA 0.142 4.622 4.480 -0.000 0.000 0.264 197 M C 1.469 177.755 176.300 -0.023 0.000 1.073 197 M CA 1.411 56.697 55.300 -0.023 0.000 1.111 197 M CB -0.091 32.493 32.600 -0.026 0.000 1.401 197 M HN 0.353 nan 8.290 nan 0.000 0.448 198 G N -0.654 108.132 108.800 -0.024 0.000 2.183 198 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.168 198 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.168 198 G C 0.267 175.154 174.900 -0.022 0.000 1.008 198 G CA -0.070 45.017 45.100 -0.022 0.000 0.677 198 G HN 0.747 nan 8.290 nan 0.000 0.498 199 A N -0.078 122.728 122.820 -0.025 0.000 2.511 199 A HA 0.568 4.888 4.320 -0.000 0.000 0.242 199 A C 1.228 178.802 177.584 -0.018 0.000 1.069 199 A CA 1.256 53.280 52.037 -0.022 0.000 0.763 199 A CB 0.379 19.363 19.000 -0.027 0.000 1.001 199 A HN 0.391 nan 8.150 nan 0.000 0.498 200 Q N 0.896 120.692 119.800 -0.007 0.000 2.302 200 Q HA 0.274 4.614 4.340 -0.000 0.000 0.202 200 Q C -0.225 175.780 176.000 0.007 0.000 0.936 200 Q CA 1.040 56.843 55.803 -0.001 0.000 0.886 200 Q CB 0.153 28.899 28.738 0.014 0.000 0.986 200 Q HN 0.787 nan 8.270 nan 0.000 0.487 201 I N 0.644 121.230 120.570 0.027 0.000 2.545 201 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 201 I C -0.875 175.252 176.117 0.017 0.000 1.040 201 I CA -0.950 60.383 61.300 0.055 0.000 1.068 201 I CB 2.109 40.196 38.000 0.145 0.000 1.251 201 I HN -0.100 nan 8.210 nan 0.000 0.424 202 I N 5.006 125.580 120.570 0.006 0.000 2.433 202 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 202 I C -0.262 175.843 176.117 -0.020 0.000 1.001 202 I CA -0.656 60.632 61.300 -0.020 0.000 1.119 202 I CB 1.711 39.688 38.000 -0.039 0.000 1.289 202 I HN 0.580 nan 8.210 nan 0.000 0.438 203 K N 4.238 124.608 120.400 -0.051 0.000 2.274 203 K HA 0.615 4.934 4.320 -0.000 0.000 0.262 203 K C -0.773 175.732 176.600 -0.158 0.000 0.961 203 K CA -0.052 56.182 56.287 -0.089 0.000 0.833 203 K CB 1.929 34.368 32.500 -0.102 0.000 1.102 203 K HN 0.806 nan 8.250 nan 0.000 0.436 204 T N 1.938 116.368 114.554 -0.207 0.000 2.647 204 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 204 T C -1.639 172.791 174.700 -0.450 0.000 1.126 204 T CA -0.492 61.414 62.100 -0.323 0.000 1.040 204 T CB 0.393 69.114 68.868 -0.245 0.000 1.472 204 T HN 0.394 nan 8.240 nan 0.000 0.500 205 Y N 0.438 120.471 120.300 -0.446 0.000 2.420 205 Y HA 0.566 5.116 4.550 -0.001 0.000 0.334 205 Y C -0.201 175.608 175.900 -0.151 0.000 1.094 205 Y CA -0.697 57.244 58.100 -0.266 0.000 1.126 205 Y CB 0.876 39.186 38.460 -0.250 0.000 1.217 205 Y HN 0.620 nan 8.280 nan 0.000 0.462 206 Y N 1.564 121.840 120.300 -0.039 0.000 2.397 206 Y HA 0.442 4.991 4.550 -0.000 0.000 0.335 206 Y C -0.755 175.146 175.900 0.001 0.000 1.213 206 Y CA -0.356 57.590 58.100 -0.257 0.000 1.391 206 Y CB 0.504 38.729 38.460 -0.393 0.000 1.293 206 Y HN 0.341 nan 8.280 nan 0.000 0.557 207 V N 6.377 125.724 119.914 -0.945 0.000 2.656 207 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 207 V C 0.517 176.166 176.094 -0.742 0.000 1.051 207 V CA -0.835 61.178 62.300 -0.478 0.000 0.893 207 V CB 1.882 33.724 31.823 0.031 0.000 0.999 207 V HN 0.852 nan 8.190 nan 0.000 0.426 208 E N 2.652 122.691 120.200 -0.268 0.000 2.097 208 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 208 E C 0.469 177.049 176.600 -0.035 0.000 1.000 208 E CA 1.359 57.714 56.400 -0.075 0.000 0.804 208 E CB -0.027 29.687 29.700 0.023 0.000 0.740 208 E HN 0.777 nan 8.360 nan 0.000 0.454 209 K N -2.406 117.978 120.400 -0.028 0.000 2.468 209 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 209 K C 0.490 177.117 176.600 0.045 0.000 0.932 209 K CA -0.272 56.031 56.287 0.028 0.000 0.794 209 K CB 2.242 34.765 32.500 0.039 0.000 1.241 209 K HN 0.011 nan 8.250 nan 0.000 0.428 210 G N 1.781 110.623 108.800 0.071 0.000 2.176 210 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.232 210 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.232 210 G C 0.356 175.305 174.900 0.081 0.000 0.986 210 G CA 0.181 45.320 45.100 0.066 0.000 0.643 210 G HN 0.664 nan 8.290 nan 0.000 0.522 211 F N 1.797 121.718 119.950 -0.049 0.000 2.192 211 F HA -0.053 4.474 4.527 -0.000 0.000 0.301 211 F C 2.400 178.206 175.800 0.011 0.000 1.079 211 F CA 2.571 60.545 58.000 -0.043 0.000 1.303 211 F CB 0.007 38.951 39.000 -0.093 0.000 1.024 211 F HN 0.438 nan 8.300 nan 0.000 0.494 212 E N -0.161 120.086 120.200 0.078 0.000 2.130 212 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 212 E C 2.228 178.763 176.600 -0.109 0.000 0.998 212 E CA 1.507 57.902 56.400 -0.008 0.000 0.806 212 E CB -0.256 29.473 29.700 0.050 0.000 0.738 212 E HN 0.499 nan 8.360 nan 0.000 0.459 213 R N 0.328 120.775 120.500 -0.089 0.000 2.119 213 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 213 R C 2.410 178.627 176.300 -0.138 0.000 1.088 213 R CA 0.660 56.709 56.100 -0.085 0.000 0.984 213 R CB -0.142 30.134 30.300 -0.039 0.000 0.884 213 R HN 0.164 nan 8.270 nan 0.000 0.447 214 I N 0.049 120.488 120.570 -0.218 0.000 2.226 214 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 214 I C 2.040 177.969 176.117 -0.313 0.000 1.100 214 I CA 1.224 62.365 61.300 -0.265 0.000 1.374 214 I CB -0.265 37.514 38.000 -0.369 0.000 1.057 214 I HN -0.014 nan 8.210 nan 0.000 0.413 215 V N 0.943 120.603 119.914 -0.424 0.000 2.358 215 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 215 V C 2.693 178.679 176.094 -0.181 0.000 1.047 215 V CA 1.936 64.048 62.300 -0.314 0.000 1.035 215 V CB -0.886 30.757 31.823 -0.301 0.000 0.658 215 V HN 0.483 nan 8.190 nan 0.000 0.452 216 A N 0.426 123.157 122.820 -0.148 0.000 1.930 216 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 216 A C 2.261 179.793 177.584 -0.087 0.000 1.175 216 A CA 1.752 53.730 52.037 -0.097 0.000 0.627 216 A CB -0.934 18.023 19.000 -0.073 0.000 0.815 216 A HN 0.552 nan 8.150 nan 0.000 0.443 217 G N -1.984 106.760 108.800 -0.094 0.000 2.920 217 G HA2 0.170 4.130 3.960 -0.000 0.000 0.208 217 G HA3 0.170 4.130 3.960 -0.000 0.000 0.208 217 G C 0.426 175.280 174.900 -0.076 0.000 1.159 217 G CA 0.761 45.817 45.100 -0.074 0.000 0.784 217 G HN 0.540 nan 8.290 nan 0.000 0.535 218 C N 1.693 120.936 119.300 -0.094 0.000 2.298 218 C HA 0.633 5.093 4.460 -0.000 0.000 0.323 218 C C -1.509 173.431 174.990 -0.083 0.000 1.284 218 C CA -2.193 56.772 59.018 -0.088 0.000 1.577 218 C CB 1.620 29.297 27.740 -0.105 0.000 2.249 218 C HN 0.167 nan 8.230 nan 0.000 0.497 219 P HA 0.068 nan 4.420 nan 0.000 0.253 219 P C 0.022 177.278 177.300 -0.074 0.000 1.260 219 P CA 0.723 63.784 63.100 -0.065 0.000 0.800 219 P CB -0.267 31.403 31.700 -0.050 0.000 1.162 220 V N -5.886 113.978 119.914 -0.083 0.000 3.160 220 V HA 0.717 4.836 4.120 -0.000 0.000 0.310 220 V C -3.127 172.892 176.094 -0.126 0.000 1.181 220 V CA -3.428 58.813 62.300 -0.098 0.000 1.047 220 V CB 1.271 33.052 31.823 -0.071 0.000 1.068 220 V HN -0.379 nan 8.190 nan 0.000 0.441 221 P HA 0.286 nan 4.420 nan 0.000 0.264 221 P C -0.642 176.604 177.300 -0.090 0.000 1.183 221 P CA 0.508 63.469 63.100 -0.232 0.000 0.763 221 P CB 0.173 31.552 31.700 -0.534 0.000 0.807 222 I N 3.199 123.739 120.570 -0.051 0.000 2.404 222 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 222 I C -0.161 176.008 176.117 0.086 0.000 0.992 222 I CA -0.872 60.433 61.300 0.008 0.000 1.149 222 I CB 1.839 39.823 38.000 -0.028 0.000 1.315 222 I HN -0.006 nan 8.210 nan 0.000 0.446 223 V N 6.732 126.697 119.914 0.085 0.000 2.628 223 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 223 V C -0.120 175.987 176.094 0.022 0.000 1.045 223 V CA -0.669 61.678 62.300 0.077 0.000 0.905 223 V CB 2.305 34.173 31.823 0.075 0.000 0.997 223 V HN 0.566 nan 8.190 nan 0.000 0.436 224 I N 1.946 122.520 120.570 0.007 0.000 2.437 224 I HA 0.919 5.089 4.170 -0.000 0.000 0.298 224 I C 0.268 176.320 176.117 -0.108 0.000 0.984 224 I CA -0.369 60.902 61.300 -0.049 0.000 1.214 224 I CB 1.609 39.587 38.000 -0.036 0.000 1.365 224 I HN 0.598 nan 8.210 nan 0.000 0.469 225 A N 3.941 126.625 122.820 -0.225 0.000 2.302 225 A HA 0.602 4.922 4.320 -0.000 0.000 0.285 225 A C 1.251 178.818 177.584 -0.029 0.000 1.105 225 A CA -0.004 51.919 52.037 -0.190 0.000 0.816 225 A CB 0.634 19.368 19.000 -0.444 0.000 1.067 225 A HN 1.061 nan 8.150 nan 0.000 0.489 226 G N 0.696 109.517 108.800 0.035 0.000 2.402 226 G HA2 0.392 4.352 3.960 -0.000 0.000 0.216 226 G HA3 0.392 4.352 3.960 -0.000 0.000 0.216 226 G C 1.168 176.145 174.900 0.127 0.000 1.162 226 G CA 0.998 46.132 45.100 0.057 0.000 0.777 226 G HN 2.349 nan 8.290 nan 0.000 0.539 227 G N -0.127 108.807 108.800 0.223 0.000 2.741 227 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.222 227 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.222 227 G C 0.091 175.068 174.900 0.129 0.000 1.364 227 G CA 0.010 45.258 45.100 0.248 0.000 0.866 227 G HN 1.087 nan 8.290 nan 0.000 0.555 228 K N -0.165 120.292 120.400 0.096 0.000 2.397 228 K HA 0.461 4.781 4.320 -0.000 0.000 0.265 228 K C 0.470 177.075 176.600 0.008 0.000 0.982 228 K CA 0.194 56.510 56.287 0.048 0.000 0.931 228 K CB 0.474 33.000 32.500 0.042 0.000 0.943 228 K HN 0.595 nan 8.250 nan 0.000 0.501 229 K N 2.277 122.665 120.400 -0.020 0.000 2.472 229 K HA 0.070 4.389 4.320 -0.000 0.000 0.280 229 K C -1.003 175.580 176.600 -0.028 0.000 1.028 229 K CA 0.439 56.698 56.287 -0.046 0.000 1.045 229 K CB -0.041 32.428 32.500 -0.053 0.000 0.902 229 K HN 0.612 nan 8.250 nan 0.000 0.478 230 L N 6.026 127.227 121.223 -0.037 0.000 2.303 230 L HA 0.562 4.902 4.340 -0.000 0.000 0.266 230 L C -2.067 174.779 176.870 -0.040 0.000 1.011 230 L CA -2.852 51.969 54.840 -0.032 0.000 0.818 230 L CB 1.884 43.924 42.059 -0.032 0.000 1.326 230 L HN 0.572 nan 8.230 nan 0.000 0.435 231 P HA 0.047 nan 4.420 nan 0.000 0.265 231 P C -0.139 177.121 177.300 -0.066 0.000 1.193 231 P CA -0.001 63.080 63.100 -0.033 0.000 0.765 231 P CB 0.669 32.345 31.700 -0.039 0.000 0.823 232 E N 2.036 122.201 120.200 -0.057 0.000 2.136 232 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 232 E C 1.898 178.423 176.600 -0.126 0.000 1.019 232 E CA 1.548 57.860 56.400 -0.147 0.000 0.819 232 E CB -0.318 29.158 29.700 -0.373 0.000 0.739 232 E HN 0.386 nan 8.360 nan 0.000 0.458 233 R N 0.438 120.818 120.500 -0.200 0.000 2.092 233 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 233 R C 1.890 178.054 176.300 -0.226 0.000 1.119 233 R CA 1.452 57.313 56.100 -0.399 0.000 0.970 233 R CB 0.018 29.729 30.300 -0.982 0.000 0.864 233 R HN 0.238 nan 8.270 nan 0.000 0.440 234 E N -0.349 119.747 120.200 -0.173 0.000 2.107 234 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 234 E C 1.881 178.426 176.600 -0.092 0.000 0.982 234 E CA 0.941 57.270 56.400 -0.117 0.000 0.809 234 E CB -0.014 29.635 29.700 -0.085 0.000 0.756 234 E HN 0.409 nan 8.360 nan 0.000 0.459 235 A N 1.152 123.917 122.820 -0.092 0.000 1.902 235 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 235 A C 2.149 179.685 177.584 -0.080 0.000 1.181 235 A CA 1.028 53.015 52.037 -0.083 0.000 0.623 235 A CB -0.587 18.360 19.000 -0.088 0.000 0.818 235 A HN 0.143 nan 8.150 nan 0.000 0.443 236 L N -0.805 120.375 121.223 -0.071 0.000 2.201 236 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 236 L C 2.630 179.498 176.870 -0.005 0.000 1.105 236 L CA 0.988 55.812 54.840 -0.027 0.000 0.775 236 L CB -0.440 41.624 42.059 0.008 0.000 0.913 236 L HN 0.367 nan 8.230 nan 0.000 0.440 237 E N 0.093 120.264 120.200 -0.048 0.000 2.047 237 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 237 E C 2.144 178.710 176.600 -0.057 0.000 0.987 237 E CA 1.232 57.613 56.400 -0.032 0.000 0.799 237 E CB -0.125 29.530 29.700 -0.075 0.000 0.752 237 E HN 0.431 nan 8.360 nan 0.000 0.449 238 M N 0.194 119.706 119.600 -0.148 0.000 2.073 238 M HA -0.243 4.236 4.480 -0.000 0.000 0.258 238 M C 2.460 178.524 176.300 -0.394 0.000 1.070 238 M CA 1.719 56.814 55.300 -0.341 0.000 1.103 238 M CB -0.251 32.215 32.600 -0.224 0.000 1.321 238 M HN 0.194 nan 8.290 nan 0.000 0.405 239 C N -0.576 118.603 119.300 -0.200 0.000 2.393 239 C HA -0.236 4.223 4.460 -0.000 0.000 0.276 239 C C 2.248 177.149 174.990 -0.149 0.000 1.215 239 C CA 1.130 60.048 59.018 -0.166 0.000 1.743 239 C CB -1.724 25.969 27.740 -0.078 0.000 2.044 239 C HN 0.893 nan 8.230 nan 0.000 0.464 240 W N 1.196 122.382 121.300 -0.190 0.000 2.318 240 W HA -0.217 4.443 4.660 -0.000 0.000 0.313 240 W C 2.578 178.996 176.519 -0.169 0.000 1.221 240 W CA 1.829 59.090 57.345 -0.141 0.000 1.266 240 W CB -0.364 29.036 29.460 -0.100 0.000 1.150 240 W HN 0.306 nan 8.180 nan 0.000 0.496 241 Q N 0.063 119.867 119.800 0.006 0.000 2.084 241 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 241 Q C 2.364 178.160 176.000 -0.341 0.000 0.978 241 Q CA 2.014 57.734 55.803 -0.139 0.000 0.844 241 Q CB -1.446 27.152 28.738 -0.234 0.000 0.898 241 Q HN 0.451 nan 8.270 nan 0.000 0.426 242 A N 1.206 123.700 122.820 -0.542 0.000 1.858 242 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 242 A C 2.088 179.580 177.584 -0.153 0.000 1.190 242 A CA 1.310 53.098 52.037 -0.414 0.000 0.617 242 A CB -0.546 18.163 19.000 -0.485 0.000 0.827 242 A HN 0.260 nan 8.150 nan 0.000 0.443 243 I N 0.479 120.896 120.570 -0.254 0.000 2.163 243 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 243 I C 2.190 178.123 176.117 -0.305 0.000 1.085 243 I CA 2.260 63.410 61.300 -0.248 0.000 1.347 243 I CB -1.598 36.216 38.000 -0.309 0.000 1.044 243 I HN 0.453 nan 8.210 nan 0.000 0.408 244 D N 0.556 120.627 120.400 -0.547 0.000 2.182 244 D HA -0.221 4.418 4.640 -0.000 0.000 0.201 244 D C 1.970 178.131 176.300 -0.230 0.000 0.986 244 D CA 1.189 54.840 54.000 -0.583 0.000 0.847 244 D CB 0.046 40.151 40.800 -1.159 0.000 0.942 244 D HN 0.388 nan 8.370 nan 0.000 0.467 245 Q N -1.435 118.316 119.800 -0.081 0.000 2.365 245 Q HA 0.269 4.609 4.340 -0.000 0.000 0.203 245 Q C 0.981 177.052 176.000 0.119 0.000 0.929 245 Q CA 0.438 56.304 55.803 0.105 0.000 0.948 245 Q CB 0.887 29.822 28.738 0.328 0.000 1.043 245 Q HN 0.400 nan 8.270 nan 0.000 0.505 246 G N -0.022 108.808 108.800 0.050 0.000 2.192 246 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.193 246 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.193 246 G C 0.262 175.186 174.900 0.039 0.000 0.999 246 G CA -0.306 44.803 45.100 0.014 0.000 0.659 246 G HN 0.481 nan 8.290 nan 0.000 0.503 247 A N 0.446 123.360 122.820 0.156 0.000 2.520 247 A HA 0.590 4.909 4.320 -0.000 0.000 0.235 247 A C 1.443 179.048 177.584 0.036 0.000 1.065 247 A CA 1.383 53.509 52.037 0.148 0.000 0.764 247 A CB 0.343 19.468 19.000 0.209 0.000 1.002 247 A HN 1.008 nan 8.150 nan 0.000 0.502 248 S N 0.342 116.069 115.700 0.044 0.000 2.556 248 S HA 0.462 4.931 4.470 -0.000 0.000 0.216 248 S C 0.715 175.409 174.600 0.156 0.000 0.970 248 S CA 0.477 58.710 58.200 0.054 0.000 0.912 248 S CB -0.135 63.037 63.200 -0.047 0.000 0.790 248 S HN 1.633 nan 8.310 nan 0.000 0.504 249 G N 0.640 109.492 108.800 0.087 0.000 2.313 249 G HA2 0.417 4.377 3.960 -0.000 0.000 0.296 249 G HA3 0.417 4.377 3.960 -0.000 0.000 0.296 249 G C -1.631 173.264 174.900 -0.008 0.000 1.356 249 G CA -0.155 44.959 45.100 0.023 0.000 0.833 249 G HN 0.597 nan 8.290 nan 0.000 0.552 250 V N -2.277 117.611 119.914 -0.044 0.000 2.962 250 V HA 0.902 5.022 4.120 -0.000 0.000 0.313 250 V C -1.600 174.478 176.094 -0.026 0.000 1.099 250 V CA -0.772 61.503 62.300 -0.042 0.000 0.971 250 V CB 2.332 34.118 31.823 -0.062 0.000 1.028 250 V HN 0.885 nan 8.190 nan 0.000 0.430 251 D N 3.870 124.260 120.400 -0.016 0.000 2.378 251 D HA 0.436 5.076 4.640 -0.000 0.000 0.265 251 D C -0.596 175.728 176.300 0.040 0.000 1.229 251 D CA -0.245 53.763 54.000 0.013 0.000 0.914 251 D CB 1.150 41.946 40.800 -0.006 0.000 1.140 251 D HN 0.710 nan 8.370 nan 0.000 0.516 252 M N 1.583 121.217 119.600 0.057 0.000 2.274 252 M HA 0.514 4.993 4.480 -0.000 0.000 0.344 252 M C 1.128 177.511 176.300 0.139 0.000 1.161 252 M CA -0.067 55.268 55.300 0.060 0.000 1.126 252 M CB 2.001 34.606 32.600 0.009 0.000 1.522 252 M HN 0.435 nan 8.290 nan 0.000 0.461 253 G N 1.035 109.894 108.800 0.098 0.000 2.446 253 G HA2 0.162 4.122 3.960 -0.000 0.000 0.202 253 G HA3 0.162 4.122 3.960 -0.000 0.000 0.202 253 G C 1.078 175.477 174.900 -0.835 0.000 1.842 253 G CA -0.208 44.967 45.100 0.124 0.000 0.703 253 G HN 0.658 nan 8.290 nan 0.000 0.731 254 R N 0.703 120.692 120.500 -0.852 0.000 2.113 254 R HA -0.087 4.252 4.340 -0.000 0.000 0.244 254 R C 2.105 178.024 176.300 -0.634 0.000 1.142 254 R CA 1.523 57.007 56.100 -1.028 0.000 0.953 254 R CB -0.393 29.681 30.300 -0.376 0.000 0.860 254 R HN 0.235 nan 8.270 nan 0.000 0.438 255 N N 0.426 118.929 118.700 -0.328 0.000 2.519 255 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 255 N C 1.547 176.949 175.510 -0.179 0.000 1.062 255 N CA 1.066 53.998 53.050 -0.197 0.000 0.910 255 N CB 0.104 38.522 38.487 -0.115 0.000 0.958 255 N HN 0.333 nan 8.380 nan 0.000 0.445 256 I N -0.718 119.714 120.570 -0.229 0.000 3.132 256 I HA -0.069 4.101 4.170 -0.000 0.000 0.255 256 I C 1.578 177.656 176.117 -0.065 0.000 1.118 256 I CA 0.182 61.425 61.300 -0.094 0.000 1.463 256 I CB -0.176 37.832 38.000 0.012 0.000 1.356 256 I HN -0.075 nan 8.210 nan 0.000 0.463 257 F N 0.614 120.567 119.950 0.006 0.000 2.558 257 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 257 F C 1.973 177.752 175.800 -0.035 0.000 1.119 257 F CA 0.556 58.541 58.000 -0.024 0.000 1.451 257 F CB -1.038 37.939 39.000 -0.038 0.000 1.091 257 F HN 0.016 nan 8.300 nan 0.000 0.563 258 Q N 0.566 120.294 119.800 -0.121 0.000 2.360 258 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 258 Q C 0.905 176.884 176.000 -0.034 0.000 0.915 258 Q CA 0.023 55.805 55.803 -0.036 0.000 0.943 258 Q CB 0.247 28.920 28.738 -0.107 0.000 1.064 258 Q HN 0.421 nan 8.270 nan 0.000 0.511 259 S N 0.197 115.876 115.700 -0.035 0.000 2.593 259 S HA -0.007 4.463 4.470 -0.000 0.000 0.269 259 S C 0.598 175.189 174.600 -0.014 0.000 1.334 259 S CA -0.523 57.679 58.200 0.003 0.000 1.015 259 S CB 0.794 64.016 63.200 0.037 0.000 0.912 259 S HN 0.107 nan 8.310 nan 0.000 0.541 260 D N 0.645 121.021 120.400 -0.040 0.000 2.277 260 D HA 0.018 4.657 4.640 -0.000 0.000 0.208 260 D C 0.078 176.040 176.300 -0.563 0.000 0.962 260 D CA 1.054 54.886 54.000 -0.280 0.000 0.865 260 D CB -0.059 40.541 40.800 -0.334 0.000 0.939 260 D HN 0.619 nan 8.370 nan 0.000 0.510 261 H N -0.271 118.863 119.070 0.107 0.000 2.380 261 H HA 0.160 4.716 4.556 -0.000 0.000 0.231 261 H C -1.677 173.724 175.328 0.121 0.000 1.415 261 H CA -1.276 54.820 56.048 0.079 0.000 1.433 261 H CB 1.607 31.368 29.762 -0.001 0.000 1.544 261 H HN 0.040 nan 8.280 nan 0.000 0.503 262 P HA -0.149 nan 4.420 nan 0.000 0.215 262 P C 1.689 179.026 177.300 0.063 0.000 1.157 262 P CA 0.656 63.807 63.100 0.084 0.000 0.868 262 P CB 0.506 32.237 31.700 0.052 0.000 0.788 263 V N 0.793 120.711 119.914 0.008 0.000 2.343 263 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 263 V C 2.856 178.898 176.094 -0.087 0.000 1.051 263 V CA 2.261 64.483 62.300 -0.130 0.000 1.036 263 V CB -1.734 29.958 31.823 -0.217 0.000 0.654 263 V HN 0.117 nan 8.190 nan 0.000 0.451 264 A N -0.562 122.276 122.820 0.030 0.000 1.898 264 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 264 A C 2.155 179.884 177.584 0.241 0.000 1.181 264 A CA 2.265 54.352 52.037 0.083 0.000 0.620 264 A CB -0.551 18.444 19.000 -0.009 0.000 0.819 264 A HN 0.458 nan 8.150 nan 0.000 0.442 265 M N -0.308 119.474 119.600 0.303 0.000 2.149 265 M HA -0.092 4.387 4.480 -0.000 0.000 0.261 265 M C 2.034 178.380 176.300 0.076 0.000 1.064 265 M CA 1.774 57.163 55.300 0.148 0.000 1.102 265 M CB -0.660 31.967 32.600 0.046 0.000 1.369 265 M HN 0.436 nan 8.290 nan 0.000 0.408 266 M N -0.805 118.836 119.600 0.068 0.000 2.132 266 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 266 M C 2.005 178.353 176.300 0.079 0.000 1.065 266 M CA 1.623 56.964 55.300 0.069 0.000 1.122 266 M CB -0.486 32.162 32.600 0.079 0.000 1.365 266 M HN 0.192 nan 8.290 nan 0.000 0.411 267 K N 0.456 120.892 120.400 0.059 0.000 2.097 267 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 267 K C 2.135 178.799 176.600 0.107 0.000 1.049 267 K CA 1.416 57.751 56.287 0.080 0.000 0.933 267 K CB -0.260 32.264 32.500 0.039 0.000 0.717 267 K HN 0.285 nan 8.250 nan 0.000 0.442 268 A N 1.068 123.954 122.820 0.110 0.000 1.873 268 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 268 A C 2.385 180.024 177.584 0.091 0.000 1.186 268 A CA 1.368 53.472 52.037 0.113 0.000 0.616 268 A CB -0.710 18.364 19.000 0.125 0.000 0.823 268 A HN 0.061 nan 8.150 nan 0.000 0.442 269 V N 0.232 120.185 119.914 0.064 0.000 2.332 269 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 269 V C 2.670 178.787 176.094 0.038 0.000 1.055 269 V CA 2.265 64.587 62.300 0.037 0.000 1.038 269 V CB -0.930 30.905 31.823 0.020 0.000 0.651 269 V HN 0.615 nan 8.190 nan 0.000 0.450 270 Q N -0.459 119.390 119.800 0.082 0.000 2.084 270 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 270 Q C 2.466 178.528 176.000 0.103 0.000 0.978 270 Q CA 1.789 57.660 55.803 0.115 0.000 0.844 270 Q CB -0.383 28.467 28.738 0.186 0.000 0.898 270 Q HN 0.695 nan 8.270 nan 0.000 0.426 271 A N 0.442 123.365 122.820 0.172 0.000 1.877 271 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 271 A C 2.354 180.032 177.584 0.157 0.000 1.186 271 A CA 1.463 53.646 52.037 0.243 0.000 0.620 271 A CB -0.773 18.352 19.000 0.210 0.000 0.822 271 A HN 0.212 nan 8.150 nan 0.000 0.443 272 V N -0.538 119.442 119.914 0.110 0.000 2.287 272 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 272 V C 2.539 178.620 176.094 -0.021 0.000 1.053 272 V CA 2.121 64.479 62.300 0.096 0.000 1.027 272 V CB -0.740 31.142 31.823 0.097 0.000 0.646 272 V HN 0.374 nan 8.190 nan 0.000 0.447 273 V N -0.975 118.874 119.914 -0.109 0.000 2.346 273 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 273 V C 2.277 178.155 176.094 -0.361 0.000 1.037 273 V CA 1.766 63.905 62.300 -0.269 0.000 1.029 273 V CB -0.655 30.950 31.823 -0.363 0.000 0.663 273 V HN 0.596 nan 8.190 nan 0.000 0.454 274 H N -1.394 117.547 119.070 -0.216 0.000 2.553 274 H HA 0.164 4.720 4.556 -0.000 0.000 0.276 274 H C 1.292 176.423 175.328 -0.329 0.000 0.979 274 H CA 0.964 56.800 56.048 -0.354 0.000 1.268 274 H CB 0.310 29.709 29.762 -0.605 0.000 1.450 274 H HN 0.489 nan 8.280 nan 0.000 0.527 275 H N 0.304 119.456 119.070 0.137 0.000 2.581 275 H HA 0.151 4.707 4.556 -0.000 0.000 0.275 275 H C 0.327 175.705 175.328 0.083 0.000 1.126 275 H CA -0.355 55.755 56.048 0.102 0.000 1.097 275 H CB 0.382 30.204 29.762 0.099 0.000 1.626 275 H HN 0.173 nan 8.280 nan 0.000 0.565 276 N N 1.275 120.062 118.700 0.144 0.000 2.713 276 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 276 N C -0.032 175.601 175.510 0.204 0.000 1.117 276 N CA 0.736 53.867 53.050 0.135 0.000 0.770 276 N CB -0.536 38.019 38.487 0.113 0.000 1.137 276 N HN 0.445 nan 8.380 nan 0.000 0.566 277 E N 0.778 121.106 120.200 0.213 0.000 2.437 277 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 277 E C 0.963 177.735 176.600 0.287 0.000 1.030 277 E CA 0.358 56.883 56.400 0.208 0.000 0.934 277 E CB 0.459 30.265 29.700 0.178 0.000 0.943 277 E HN 0.398 nan 8.360 nan 0.000 0.444 278 T N -1.325 113.329 114.554 0.167 0.000 2.828 278 T HA 0.398 4.747 4.350 -0.000 0.000 0.290 278 T C 1.314 175.985 174.700 -0.048 0.000 1.019 278 T CA -0.218 61.877 62.100 -0.008 0.000 1.031 278 T CB 1.303 70.099 68.868 -0.119 0.000 1.001 278 T HN 0.381 nan 8.240 nan 0.000 0.531 279 A N 1.415 124.058 122.820 -0.296 0.000 1.892 279 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 279 A C 2.046 179.607 177.584 -0.039 0.000 1.188 279 A CA 1.935 53.889 52.037 -0.138 0.000 0.631 279 A CB -1.049 17.794 19.000 -0.263 0.000 0.822 279 A HN 0.924 nan 8.150 nan 0.000 0.447 280 D N -0.603 119.750 120.400 -0.079 0.000 2.078 280 D HA -0.125 4.514 4.640 -0.000 0.000 0.193 280 D C 2.211 178.556 176.300 0.075 0.000 0.990 280 D CA 1.035 55.039 54.000 0.007 0.000 0.827 280 D CB -0.399 40.378 40.800 -0.038 0.000 0.975 280 D HN 0.242 nan 8.370 nan 0.000 0.451 281 R N 0.873 121.397 120.500 0.040 0.000 2.096 281 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 281 R C 2.246 178.596 176.300 0.083 0.000 1.139 281 R CA 1.193 57.326 56.100 0.055 0.000 0.952 281 R CB -0.918 29.411 30.300 0.049 0.000 0.854 281 R HN 0.167 nan 8.270 nan 0.000 0.436 282 A N 0.447 123.329 122.820 0.103 0.000 1.892 282 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 282 A C 2.114 179.797 177.584 0.165 0.000 1.188 282 A CA 1.549 53.663 52.037 0.127 0.000 0.631 282 A CB -0.900 18.179 19.000 0.131 0.000 0.822 282 A HN 0.419 nan 8.150 nan 0.000 0.447 283 Y N 0.751 121.082 120.300 0.051 0.000 2.224 283 Y HA -0.187 4.362 4.550 -0.000 0.000 0.289 283 Y C 2.246 178.225 175.900 0.132 0.000 1.146 283 Y CA 2.156 60.312 58.100 0.092 0.000 1.182 283 Y CB -0.269 38.214 38.460 0.037 0.000 0.983 283 Y HN 0.515 nan 8.280 nan 0.000 0.524 284 E N -0.520 119.708 120.200 0.046 0.000 2.107 284 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 284 E C 2.210 178.769 176.600 -0.070 0.000 0.982 284 E CA 0.761 57.133 56.400 -0.047 0.000 0.809 284 E CB -0.274 29.431 29.700 0.008 0.000 0.756 284 E HN 0.338 nan 8.360 nan 0.000 0.459 285 L N 0.680 121.900 121.223 -0.005 0.000 2.042 285 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 285 L C 2.289 179.143 176.870 -0.025 0.000 1.076 285 L CA 1.846 56.685 54.840 -0.002 0.000 0.749 285 L CB -0.607 41.481 42.059 0.048 0.000 0.893 285 L HN 0.245 nan 8.230 nan 0.000 0.432 286 Y N 0.674 120.888 120.300 -0.143 0.000 2.097 286 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 286 Y C 2.529 178.266 175.900 -0.271 0.000 1.152 286 Y CA 1.889 59.875 58.100 -0.190 0.000 1.136 286 Y CB -0.580 37.758 38.460 -0.203 0.000 0.975 286 Y HN 0.123 nan 8.280 nan 0.000 0.498 287 L N 0.187 121.091 121.223 -0.532 0.000 2.127 287 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 287 L C 2.407 179.029 176.870 -0.413 0.000 1.089 287 L CA 1.605 56.101 54.840 -0.574 0.000 0.757 287 L CB -0.838 40.971 42.059 -0.417 0.000 0.899 287 L HN 0.386 nan 8.230 nan 0.000 0.434 288 S N -1.650 113.879 115.700 -0.284 0.000 2.595 288 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 288 S C 0.415 174.883 174.600 -0.219 0.000 0.974 288 S CA 0.284 58.360 58.200 -0.206 0.000 0.942 288 S CB -0.182 62.941 63.200 -0.128 0.000 0.766 288 S HN 0.421 nan 8.310 nan 0.000 0.536 289 E N 0.000 120.010 120.200 -0.316 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.219 56.400 -0.301 0.000 0.976 289 E CB 0.000 29.582 29.700 -0.196 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440