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 1pci_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPENVDWRKK GAVTPVRHQG ScGSCWAFSA VATVEGINKI RTGKLVELSE DATA SEQUENCE QELVDcERRS HGcKGGYPPY ALEYVAKNGI HLRSKYPYKA KQGTcRAKQV DATA SEQUENCE GGPIVKTSGV GRVQPNNEGN LLNAIAKQPV SVVVESKGRP FQLYKGGIFE DATA SEQUENCE GPcGTKVDGA VTAVGYGKSG GKGYILIKNS WGTAWGEKGY IRIKRAPGNS DATA SEQUENCE PGVcGLYKSS YYPTKN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.051 0.000 1.165 1 L CA 0.000 54.855 54.840 0.025 0.000 0.813 1 L CB 0.000 42.074 42.059 0.025 0.000 0.961 2 P HA 0.106 nan 4.420 nan 0.000 0.270 2 P C -0.162 177.207 177.300 0.116 0.000 1.216 2 P CA -0.131 63.008 63.100 0.065 0.000 0.788 2 P CB 0.434 32.152 31.700 0.031 0.000 0.883 3 E N -0.053 120.167 120.200 0.033 0.000 2.099 3 E HA 0.085 4.435 4.350 0.000 0.000 0.191 3 E C 0.059 176.640 176.600 -0.032 0.000 0.962 3 E CA 1.017 57.441 56.400 0.039 0.000 0.826 3 E CB 0.141 29.835 29.700 -0.009 0.000 0.788 3 E HN 0.488 nan 8.360 nan 0.000 0.461 4 N N 0.267 118.850 118.700 -0.195 0.000 2.260 4 N HA 0.319 5.059 4.740 0.000 0.000 0.293 4 N C -1.157 174.062 175.510 -0.485 0.000 1.058 4 N CA -0.235 52.592 53.050 -0.371 0.000 0.824 4 N CB 3.107 41.470 38.487 -0.208 0.000 1.551 4 N HN -0.211 nan 8.380 nan 0.000 0.475 5 V N 0.845 120.338 119.914 -0.701 0.000 2.789 5 V HA 0.489 4.609 4.120 0.000 0.000 0.311 5 V C -0.690 175.158 176.094 -0.409 0.000 1.073 5 V CA -0.626 61.316 62.300 -0.596 0.000 0.921 5 V CB 2.428 33.856 31.823 -0.657 0.000 1.009 5 V HN 0.665 nan 8.190 nan 0.000 0.426 6 D N 1.948 122.112 120.400 -0.393 0.000 2.362 6 D HA 0.169 4.809 4.640 0.000 0.000 0.232 6 D C -0.190 175.996 176.300 -0.191 0.000 1.329 6 D CA -0.395 53.490 54.000 -0.191 0.000 0.944 6 D CB 0.780 41.498 40.800 -0.136 0.000 1.471 6 D HN 0.553 nan 8.370 nan 0.000 0.533 7 W N 2.192 123.489 121.300 -0.006 0.000 2.782 7 W HA 0.033 4.693 4.660 0.000 0.000 0.248 7 W C 2.049 178.580 176.519 0.021 0.000 1.265 7 W CA 0.065 57.417 57.345 0.013 0.000 1.316 7 W CB 0.133 29.613 29.460 0.034 0.000 1.140 7 W HN 0.225 nan 8.180 nan 0.000 0.665 8 R N -0.216 120.364 120.500 0.133 0.000 2.189 8 R HA 0.024 4.364 4.340 0.000 0.000 0.203 8 R C 1.925 178.245 176.300 0.033 0.000 1.012 8 R CA 0.549 56.703 56.100 0.091 0.000 1.015 8 R CB -0.055 30.263 30.300 0.031 0.000 0.938 8 R HN 0.170 nan 8.270 nan 0.000 0.472 9 K N 1.125 121.512 120.400 -0.022 0.000 1.985 9 K HA -0.078 4.242 4.320 0.000 0.000 0.210 9 K C 1.025 177.611 176.600 -0.024 0.000 1.047 9 K CA 1.085 57.343 56.287 -0.048 0.000 0.932 9 K CB 0.028 32.466 32.500 -0.103 0.000 0.716 9 K HN -0.039 nan 8.250 nan 0.000 0.439 10 K N 1.034 121.417 120.400 -0.028 0.000 2.914 10 K HA 0.025 4.345 4.320 0.000 0.000 0.246 10 K C 0.382 177.039 176.600 0.095 0.000 0.949 10 K CA 0.615 56.918 56.287 0.026 0.000 1.136 10 K CB -0.793 31.732 32.500 0.040 0.000 0.976 10 K HN 0.457 nan 8.250 nan 0.000 0.473 11 G N 1.319 110.165 108.800 0.077 0.000 2.424 11 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 11 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 11 G C 0.552 175.523 174.900 0.119 0.000 0.939 11 G CA 0.529 45.680 45.100 0.086 0.000 1.143 11 G HN 0.540 nan 8.290 nan 0.000 0.507 12 A N -0.852 122.069 122.820 0.168 0.000 2.609 12 A HA 0.672 4.992 4.320 0.000 0.000 0.286 12 A C 0.345 178.021 177.584 0.154 0.000 1.138 12 A CA 0.531 52.675 52.037 0.179 0.000 0.960 12 A CB 1.106 20.285 19.000 0.298 0.000 1.208 12 A HN 0.993 nan 8.150 nan 0.000 0.541 13 V N 1.220 121.224 119.914 0.150 0.000 2.709 13 V HA 0.448 4.568 4.120 0.000 0.000 0.308 13 V C 0.296 176.465 176.094 0.126 0.000 1.062 13 V CA -0.404 61.986 62.300 0.150 0.000 0.901 13 V CB 1.965 33.916 31.823 0.214 0.000 1.003 13 V HN 0.473 nan 8.190 nan 0.000 0.425 14 T N 3.278 117.895 114.554 0.105 0.000 2.788 14 T HA 0.488 4.838 4.350 0.000 0.000 0.280 14 T C -2.385 172.381 174.700 0.110 0.000 0.984 14 T CA -1.428 60.726 62.100 0.089 0.000 0.972 14 T CB 0.818 69.723 68.868 0.063 0.000 1.039 14 T HN 0.562 nan 8.240 nan 0.000 0.530 15 P HA 0.165 nan 4.420 nan 0.000 0.271 15 P C 0.109 177.465 177.300 0.094 0.000 1.233 15 P CA -0.474 62.690 63.100 0.107 0.000 0.789 15 P CB 0.383 32.132 31.700 0.081 0.000 0.951 16 V N 1.424 121.395 119.914 0.095 0.000 2.881 16 V HA 0.337 4.457 4.120 0.000 0.000 0.303 16 V C 0.194 176.300 176.094 0.019 0.000 1.070 16 V CA -0.155 62.156 62.300 0.018 0.000 1.074 16 V CB 0.275 32.079 31.823 -0.032 0.000 1.012 16 V HN 0.514 nan 8.190 nan 0.000 0.482 17 R N 2.142 122.631 120.500 -0.019 0.000 2.939 17 R HA 0.551 4.891 4.340 0.000 0.000 0.254 17 R C -1.405 174.852 176.300 -0.072 0.000 1.123 17 R CA -0.926 55.171 56.100 -0.005 0.000 1.020 17 R CB 1.156 31.514 30.300 0.096 0.000 1.206 17 R HN 0.898 nan 8.270 nan 0.000 0.491 18 H N 1.438 120.387 119.070 -0.202 0.000 2.708 18 H HA 0.089 4.645 4.556 0.000 0.000 0.320 18 H C -0.022 175.096 175.328 -0.352 0.000 0.991 18 H CA -0.685 55.230 56.048 -0.222 0.000 1.243 18 H CB 1.359 31.082 29.762 -0.064 0.000 1.446 18 H HN 0.599 nan 8.280 nan 0.000 0.502 19 Q N 3.602 123.018 119.800 -0.640 0.000 2.541 19 Q HA 0.136 4.476 4.340 0.000 0.000 0.215 19 Q C 0.938 176.785 176.000 -0.256 0.000 0.977 19 Q CA 0.314 55.739 55.803 -0.631 0.000 0.934 19 Q CB 0.252 28.585 28.738 -0.675 0.000 0.988 19 Q HN 0.799 nan 8.270 nan 0.000 0.521 20 G N 1.883 110.306 108.800 -0.628 0.000 2.578 20 G HA2 -0.383 3.577 3.960 0.000 0.000 0.275 20 G HA3 -0.383 3.577 3.960 0.000 0.000 0.275 20 G C 0.125 174.920 174.900 -0.175 0.000 1.271 20 G CA 0.348 45.214 45.100 -0.390 0.000 0.941 20 G HN 0.819 nan 8.290 nan 0.000 0.564 21 S N -1.250 114.409 115.700 -0.069 0.000 3.324 21 S HA 0.455 4.925 4.470 0.000 0.000 0.229 21 S C 0.146 174.753 174.600 0.013 0.000 1.417 21 S CA 0.326 58.509 58.200 -0.029 0.000 1.211 21 S CB -0.090 63.098 63.200 -0.021 0.000 1.157 21 S HN 1.614 nan 8.310 nan 0.000 0.491 22 c N 1.289 119.915 118.600 0.044 0.000 2.481 22 c HA 0.771 5.341 4.570 0.000 0.000 0.324 22 c C 1.048 175.214 174.090 0.126 0.000 1.170 22 c CA -0.422 55.965 56.329 0.096 0.000 1.361 22 c CB 0.517 43.110 42.510 0.139 0.000 1.977 22 c HN 0.710 nan 8.230 nan 0.000 0.459 23 G N 3.731 112.618 108.800 0.146 0.000 3.455 23 G HA2 0.217 4.177 3.960 0.000 0.000 0.250 23 G HA3 0.217 4.177 3.960 0.000 0.000 0.250 23 G C 0.820 175.890 174.900 0.284 0.000 1.071 23 G CA 0.444 45.654 45.100 0.183 0.000 1.812 23 G HN 1.156 nan 8.290 nan 0.000 0.643 24 S N -1.067 114.750 115.700 0.196 0.000 2.622 24 S HA -0.031 4.439 4.470 0.000 0.000 0.236 24 S C 2.105 176.648 174.600 -0.096 0.000 0.956 24 S CA 0.098 58.292 58.200 -0.011 0.000 0.971 24 S CB -0.899 62.357 63.200 0.093 0.000 0.782 24 S HN 0.684 nan 8.310 nan 0.000 0.468 25 C N 0.850 120.174 119.300 0.041 0.000 2.411 25 C HA -0.047 4.413 4.460 0.000 0.000 0.279 25 C C 2.697 177.688 174.990 0.001 0.000 1.288 25 C CA 0.334 59.351 59.018 -0.003 0.000 1.764 25 C CB -1.990 25.724 27.740 -0.043 0.000 1.974 25 C HN 0.883 nan 8.230 nan 0.000 0.498 26 W N 2.811 124.137 121.300 0.043 0.000 2.318 26 W HA -0.094 4.566 4.660 0.000 0.000 0.313 26 W C 2.280 178.797 176.519 -0.004 0.000 1.221 26 W CA 1.667 59.010 57.345 -0.003 0.000 1.266 26 W CB -1.726 27.718 29.460 -0.025 0.000 1.150 26 W HN 0.475 nan 8.180 nan 0.000 0.496 27 A N 1.170 123.363 122.820 -1.044 0.000 1.858 27 A HA -0.136 4.184 4.320 0.000 0.000 0.216 27 A C 1.983 179.284 177.584 -0.472 0.000 1.190 27 A CA 1.926 53.406 52.037 -0.927 0.000 0.617 27 A CB -1.540 16.672 19.000 -1.313 0.000 0.827 27 A HN 0.216 nan 8.150 nan 0.000 0.443 28 F N 0.370 120.072 119.950 -0.413 0.000 2.091 28 F HA -0.222 4.305 4.527 0.000 0.000 0.299 28 F C 3.046 178.726 175.800 -0.200 0.000 1.103 28 F CA 1.884 59.713 58.000 -0.285 0.000 1.228 28 F CB -0.557 38.270 39.000 -0.288 0.000 0.984 28 F HN 0.285 nan 8.300 nan 0.000 0.477 29 S N -0.094 115.625 115.700 0.032 0.000 2.359 29 S HA -0.276 4.194 4.470 0.000 0.000 0.222 29 S C 2.323 176.916 174.600 -0.010 0.000 1.038 29 S CA 1.557 59.760 58.200 0.005 0.000 1.051 29 S CB -0.808 62.401 63.200 0.014 0.000 0.944 29 S HN 0.336 nan 8.310 nan 0.000 0.433 30 A N 1.143 123.947 122.820 -0.027 0.000 1.859 30 A HA -0.072 4.248 4.320 0.000 0.000 0.217 30 A C 2.411 179.969 177.584 -0.043 0.000 1.198 30 A CA 2.201 54.223 52.037 -0.025 0.000 0.629 30 A CB -1.503 17.484 19.000 -0.023 0.000 0.830 30 A HN 0.529 nan 8.150 nan 0.000 0.446 31 V N -0.014 119.842 119.914 -0.097 0.000 2.277 31 V HA -0.388 3.732 4.120 0.000 0.000 0.255 31 V C 3.009 179.072 176.094 -0.052 0.000 1.074 31 V CA 2.505 64.744 62.300 -0.101 0.000 1.058 31 V CB -1.523 30.182 31.823 -0.196 0.000 0.656 31 V HN 0.702 nan 8.190 nan 0.000 0.449 32 A N 0.705 123.504 122.820 -0.035 0.000 1.835 32 A HA -0.271 4.049 4.320 0.000 0.000 0.215 32 A C 2.548 180.125 177.584 -0.011 0.000 1.199 32 A CA 3.130 55.162 52.037 -0.008 0.000 0.615 32 A CB -1.389 17.614 19.000 0.005 0.000 0.838 32 A HN 0.675 nan 8.150 nan 0.000 0.444 33 T N -1.317 113.231 114.554 -0.010 0.000 2.760 33 T HA -0.215 4.135 4.350 0.000 0.000 0.269 33 T C 1.735 176.419 174.700 -0.027 0.000 1.047 33 T CA 2.239 64.329 62.100 -0.018 0.000 1.139 33 T CB -1.266 67.613 68.868 0.017 0.000 0.855 33 T HN 0.950 nan 8.240 nan 0.000 0.471 34 V N 0.614 120.521 119.914 -0.012 0.000 2.446 34 V HA 0.034 4.154 4.120 0.000 0.000 0.244 34 V C 2.352 178.438 176.094 -0.013 0.000 1.039 34 V CA 1.627 63.924 62.300 -0.006 0.000 1.045 34 V CB -0.813 31.017 31.823 0.011 0.000 0.681 34 V HN 0.473 nan 8.190 nan 0.000 0.459 35 E N 0.891 121.084 120.200 -0.011 0.000 2.147 35 E HA -0.171 4.179 4.350 0.000 0.000 0.199 35 E C 2.139 178.733 176.600 -0.009 0.000 1.005 35 E CA 1.671 58.069 56.400 -0.002 0.000 0.810 35 E CB -0.645 29.058 29.700 0.005 0.000 0.736 35 E HN 0.774 nan 8.360 nan 0.000 0.460 36 G N 1.224 110.003 108.800 -0.035 0.000 2.464 36 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 36 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 36 G C 1.514 176.341 174.900 -0.121 0.000 1.218 36 G CA 0.500 45.551 45.100 -0.082 0.000 0.794 36 G HN 0.184 nan 8.290 nan 0.000 0.542 37 I N 1.837 122.326 120.570 -0.134 0.000 2.399 37 I HA -0.206 3.964 4.170 0.000 0.000 0.254 37 I C 2.187 178.273 176.117 -0.053 0.000 1.146 37 I CA 1.479 62.709 61.300 -0.117 0.000 1.412 37 I CB -0.528 37.434 38.000 -0.063 0.000 1.076 37 I HN 0.343 nan 8.210 nan 0.000 0.432 38 N N 0.788 119.472 118.700 -0.027 0.000 2.062 38 N HA -0.287 4.453 4.740 0.000 0.000 0.191 38 N C 1.965 177.479 175.510 0.007 0.000 1.042 38 N CA 1.878 54.926 53.050 -0.003 0.000 0.845 38 N CB -0.314 38.177 38.487 0.006 0.000 1.024 38 N HN 0.276 nan 8.380 nan 0.000 0.424 39 K N 0.986 121.394 120.400 0.014 0.000 2.103 39 K HA -0.058 4.262 4.320 0.000 0.000 0.207 39 K C 1.700 178.331 176.600 0.051 0.000 1.048 39 K CA 1.531 57.841 56.287 0.038 0.000 0.930 39 K CB -0.639 31.895 32.500 0.057 0.000 0.716 39 K HN 0.445 nan 8.250 nan 0.000 0.444 40 I N 0.218 120.808 120.570 0.034 0.000 2.423 40 I HA -0.270 3.900 4.170 0.000 0.000 0.254 40 I C 2.145 178.290 176.117 0.048 0.000 1.151 40 I CA 0.908 62.242 61.300 0.058 0.000 1.421 40 I CB -0.259 37.725 38.000 -0.027 0.000 1.079 40 I HN 0.177 nan 8.210 nan 0.000 0.431 41 R N -0.237 120.279 120.500 0.027 0.000 2.015 41 R HA 0.050 4.390 4.340 0.000 0.000 0.212 41 R C 2.235 178.552 176.300 0.028 0.000 1.304 41 R CA 1.337 57.452 56.100 0.026 0.000 1.040 41 R CB -1.328 28.982 30.300 0.017 0.000 0.915 41 R HN 0.081 nan 8.270 nan 0.000 0.465 42 T N 0.461 115.030 114.554 0.024 0.000 3.077 42 T HA -0.031 4.319 4.350 0.000 0.000 0.269 42 T C 1.029 175.746 174.700 0.029 0.000 1.146 42 T CA 1.230 63.344 62.100 0.023 0.000 1.091 42 T CB -0.588 68.292 68.868 0.019 0.000 0.892 42 T HN 0.651 nan 8.240 nan 0.000 0.533 43 G N 1.238 110.061 108.800 0.038 0.000 2.269 43 G HA2 -0.250 3.710 3.960 0.000 0.000 0.277 43 G HA3 -0.250 3.710 3.960 0.000 0.000 0.277 43 G C 0.054 174.977 174.900 0.038 0.000 1.008 43 G CA 0.619 45.744 45.100 0.043 0.000 0.774 43 G HN 0.598 nan 8.290 nan 0.000 0.511 44 K N -0.409 120.012 120.400 0.036 0.000 2.468 44 K HA 0.619 4.939 4.320 0.000 0.000 0.252 44 K C -0.753 175.867 176.600 0.035 0.000 0.932 44 K CA -0.945 55.362 56.287 0.032 0.000 0.794 44 K CB 1.928 34.443 32.500 0.024 0.000 1.241 44 K HN 0.381 nan 8.250 nan 0.000 0.428 45 L N 3.809 125.055 121.223 0.038 0.000 2.296 45 L HA 0.642 4.982 4.340 0.000 0.000 0.286 45 L C -1.147 175.743 176.870 0.034 0.000 1.023 45 L CA -0.585 54.279 54.840 0.040 0.000 0.812 45 L CB 1.628 43.718 42.059 0.052 0.000 1.223 45 L HN 0.341 nan 8.230 nan 0.000 0.421 46 V N 4.055 123.986 119.914 0.030 0.000 3.007 46 V HA 0.397 4.517 4.120 0.000 0.000 0.311 46 V C -0.690 175.419 176.094 0.026 0.000 1.120 46 V CA -0.579 61.737 62.300 0.027 0.000 0.980 46 V CB 2.548 34.385 31.823 0.023 0.000 1.033 46 V HN 0.882 nan 8.190 nan 0.000 0.429 47 E N 4.221 124.437 120.200 0.027 0.000 2.003 47 E HA 0.375 4.725 4.350 0.000 0.000 0.279 47 E C -0.751 175.861 176.600 0.021 0.000 1.132 47 E CA -0.017 56.397 56.400 0.023 0.000 0.888 47 E CB 0.534 30.251 29.700 0.029 0.000 1.056 47 E HN 0.440 nan 8.360 nan 0.000 0.399 48 L N 1.784 123.011 121.223 0.006 0.000 2.421 48 L HA 0.279 4.619 4.340 0.000 0.000 0.263 48 L C 0.579 177.427 176.870 -0.037 0.000 1.122 48 L CA -0.606 54.236 54.840 0.004 0.000 0.804 48 L CB 1.414 43.472 42.059 -0.002 0.000 1.150 48 L HN 0.333 nan 8.230 nan 0.000 0.457 49 S N 0.255 115.940 115.700 -0.025 0.000 2.430 49 S HA 0.145 4.615 4.470 0.000 0.000 0.289 49 S C 0.665 175.122 174.600 -0.238 0.000 1.143 49 S CA -0.552 57.587 58.200 -0.103 0.000 1.067 49 S CB 0.794 63.978 63.200 -0.027 0.000 0.964 49 S HN 0.641 nan 8.310 nan 0.000 0.485 50 E N 2.992 122.974 120.200 -0.363 0.000 2.152 50 E HA -0.092 4.258 4.350 0.000 0.000 0.192 50 E C 1.865 178.181 176.600 -0.474 0.000 0.983 50 E CA 0.680 56.763 56.400 -0.528 0.000 0.818 50 E CB -0.071 29.052 29.700 -0.962 0.000 0.758 50 E HN 0.732 nan 8.360 nan 0.000 0.467 51 Q N 1.082 120.623 119.800 -0.432 0.000 2.152 51 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 51 Q C 1.845 177.342 176.000 -0.838 0.000 0.985 51 Q CA 1.907 57.356 55.803 -0.591 0.000 0.863 51 Q CB -0.098 28.238 28.738 -0.669 0.000 0.904 51 Q HN 0.390 nan 8.270 nan 0.000 0.422 52 E N -0.610 119.069 120.200 -0.868 0.000 2.031 52 E HA -0.195 4.155 4.350 0.000 0.000 0.193 52 E C 1.934 178.335 176.600 -0.331 0.000 0.994 52 E CA 1.284 57.373 56.400 -0.518 0.000 0.800 52 E CB -0.252 29.405 29.700 -0.070 0.000 0.752 52 E HN 0.454 nan 8.360 nan 0.000 0.447 53 L N 0.480 121.476 121.223 -0.379 0.000 2.081 53 L HA -0.202 4.138 4.340 0.000 0.000 0.212 53 L C 2.680 179.466 176.870 -0.140 0.000 1.080 53 L CA 1.125 55.750 54.840 -0.358 0.000 0.754 53 L CB -0.440 41.396 42.059 -0.372 0.000 0.893 53 L HN 0.216 nan 8.230 nan 0.000 0.433 54 V N -0.290 119.506 119.914 -0.197 0.000 2.379 54 V HA -0.251 3.869 4.120 0.000 0.000 0.245 54 V C 1.875 178.000 176.094 0.051 0.000 1.044 54 V CA 2.222 64.529 62.300 0.012 0.000 1.036 54 V CB -0.204 31.563 31.823 -0.095 0.000 0.664 54 V HN 0.433 nan 8.190 nan 0.000 0.453 55 D N -0.420 119.951 120.400 -0.047 0.000 2.194 55 D HA 0.020 4.660 4.640 0.000 0.000 0.204 55 D C 1.015 177.356 176.300 0.068 0.000 0.964 55 D CA 1.159 55.175 54.000 0.027 0.000 0.846 55 D CB -0.235 40.611 40.800 0.075 0.000 0.962 55 D HN 0.580 nan 8.370 nan 0.000 0.490 56 c N -0.157 118.469 118.600 0.043 0.000 2.711 56 c HA 0.442 5.012 4.570 0.000 0.000 0.410 56 c C 0.605 174.717 174.090 0.037 0.000 1.553 56 c CA -1.005 55.381 56.329 0.096 0.000 1.759 56 c CB 1.452 44.071 42.510 0.182 0.000 2.077 56 c HN 0.280 nan 8.230 nan 0.000 0.483 57 E N 0.367 120.648 120.200 0.134 0.000 2.252 57 E HA -0.166 4.184 4.350 0.000 0.000 0.199 57 E C 0.431 177.088 176.600 0.095 0.000 1.352 57 E CA 0.172 56.644 56.400 0.119 0.000 0.682 57 E CB -0.553 29.124 29.700 -0.039 0.000 1.142 57 E HN 0.673 nan 8.360 nan 0.000 0.367 58 R N 0.480 121.031 120.500 0.085 0.000 2.325 58 R HA 0.012 4.352 4.340 0.000 0.000 0.214 58 R C 1.885 178.206 176.300 0.035 0.000 0.961 58 R CA 0.440 56.575 56.100 0.058 0.000 1.086 58 R CB 0.047 30.374 30.300 0.045 0.000 1.037 58 R HN 0.197 nan 8.270 nan 0.000 0.493 59 R N 0.989 121.493 120.500 0.006 0.000 2.119 59 R HA -0.025 4.315 4.340 0.000 0.000 0.222 59 R C 0.399 176.764 176.300 0.108 0.000 1.088 59 R CA 0.843 56.923 56.100 -0.034 0.000 0.984 59 R CB 0.301 30.429 30.300 -0.287 0.000 0.884 59 R HN 0.109 nan 8.270 nan 0.000 0.447 60 S N 0.205 115.904 115.700 -0.003 0.000 2.608 60 S HA 0.230 4.700 4.470 0.000 0.000 0.291 60 S C -0.696 173.820 174.600 -0.140 0.000 1.146 60 S CA -0.964 57.058 58.200 -0.296 0.000 1.043 60 S CB 1.130 63.806 63.200 -0.875 0.000 1.037 60 S HN 0.280 nan 8.310 nan 0.000 0.520 61 H N 1.439 120.354 119.070 -0.258 0.000 2.588 61 H HA 0.436 4.992 4.556 0.000 0.000 0.223 61 H C 1.548 176.895 175.328 0.032 0.000 1.804 61 H CA -0.459 55.536 56.048 -0.089 0.000 1.269 61 H CB -1.138 28.591 29.762 -0.056 0.000 1.670 61 H HN 1.036 nan 8.280 nan 0.000 0.539 62 G N 0.709 109.653 108.800 0.240 0.000 2.660 62 G HA2 -0.441 3.519 3.960 0.000 0.000 0.338 62 G HA3 -0.441 3.519 3.960 0.000 0.000 0.338 62 G C 1.562 176.700 174.900 0.397 0.000 1.336 62 G CA 0.936 46.261 45.100 0.375 0.000 0.990 62 G HN 0.614 nan 8.290 nan 0.000 0.537 63 c N 0.594 119.338 118.600 0.239 0.000 2.422 63 c HA 0.047 4.617 4.570 0.000 0.000 0.286 63 c C 2.731 176.931 174.090 0.183 0.000 1.412 63 c CA 1.567 58.017 56.329 0.202 0.000 1.786 63 c CB -1.194 41.384 42.510 0.113 0.000 1.835 63 c HN 0.649 nan 8.230 nan 0.000 0.533 64 K N 0.333 120.828 120.400 0.158 0.000 2.486 64 K HA 0.316 4.636 4.320 0.000 0.000 0.194 64 K C 0.963 177.594 176.600 0.053 0.000 1.033 64 K CA 0.625 56.979 56.287 0.110 0.000 1.004 64 K CB 0.001 32.582 32.500 0.135 0.000 0.798 64 K HN 0.576 nan 8.250 nan 0.000 0.495 65 G N -0.859 107.982 108.800 0.067 0.000 2.355 65 G HA2 0.299 4.259 3.960 0.000 0.000 0.619 65 G HA3 0.299 4.259 3.960 0.000 0.000 0.619 65 G C -0.671 173.876 174.900 -0.588 0.000 1.337 65 G CA -0.850 44.207 45.100 -0.072 0.000 0.993 65 G HN 0.294 nan 8.290 nan 0.000 0.599 66 G N -1.928 106.365 108.800 -0.844 0.000 2.634 66 G HA2 0.710 4.670 3.960 0.000 0.000 0.309 66 G HA3 0.710 4.670 3.960 0.000 0.000 0.309 66 G C -2.283 172.262 174.900 -0.591 0.000 1.299 66 G CA -0.176 44.055 45.100 -1.447 0.000 0.798 66 G HN 1.791 nan 8.290 nan 0.000 0.490 67 Y N 1.676 121.578 120.300 -0.663 0.000 2.332 67 Y HA 0.503 5.053 4.550 0.000 0.000 0.325 67 Y C -1.874 173.883 175.900 -0.239 0.000 1.054 67 Y CA -2.488 55.348 58.100 -0.441 0.000 1.119 67 Y CB 2.724 40.749 38.460 -0.724 0.000 1.168 67 Y HN 0.310 nan 8.280 nan 0.000 0.439 68 P HA -0.081 nan 4.420 nan 0.000 0.215 68 P C -1.562 175.456 177.300 -0.471 0.000 1.157 68 P CA 1.879 64.813 63.100 -0.278 0.000 0.868 68 P CB -0.348 31.228 31.700 -0.205 0.000 0.788 69 P HA -0.170 nan 4.420 nan 0.000 0.216 69 P C 1.691 178.858 177.300 -0.222 0.000 1.153 69 P CA 1.364 64.006 63.100 -0.764 0.000 0.858 69 P CB -0.680 30.300 31.700 -1.201 0.000 0.789 70 Y N -0.135 120.025 120.300 -0.234 0.000 2.165 70 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 70 Y C 2.551 178.477 175.900 0.043 0.000 1.155 70 Y CA 0.466 58.555 58.100 -0.018 0.000 1.164 70 Y CB -1.837 36.648 38.460 0.042 0.000 0.978 70 Y HN -0.082 nan 8.280 nan 0.000 0.513 71 A N 0.143 123.085 122.820 0.202 0.000 1.877 71 A HA -0.152 4.168 4.320 0.000 0.000 0.216 71 A C 2.441 180.120 177.584 0.157 0.000 1.186 71 A CA 1.608 53.765 52.037 0.200 0.000 0.620 71 A CB -1.098 18.038 19.000 0.226 0.000 0.822 71 A HN 0.429 nan 8.150 nan 0.000 0.443 72 L N -0.678 120.591 121.223 0.075 0.000 1.994 72 L HA -0.196 4.144 4.340 0.000 0.000 0.208 72 L C 2.609 179.539 176.870 0.101 0.000 1.071 72 L CA 1.675 56.552 54.840 0.061 0.000 0.745 72 L CB -0.822 41.229 42.059 -0.014 0.000 0.892 72 L HN 0.461 nan 8.230 nan 0.000 0.431 73 E N -0.574 119.683 120.200 0.096 0.000 2.219 73 E HA -0.289 4.061 4.350 0.000 0.000 0.198 73 E C 1.972 178.640 176.600 0.114 0.000 0.998 73 E CA 1.424 57.878 56.400 0.090 0.000 0.818 73 E CB -0.241 29.514 29.700 0.092 0.000 0.741 73 E HN 0.491 nan 8.360 nan 0.000 0.477 74 Y N 1.214 121.542 120.300 0.048 0.000 2.293 74 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 74 Y C 1.999 177.926 175.900 0.046 0.000 1.137 74 Y CA 0.994 59.123 58.100 0.049 0.000 1.202 74 Y CB 0.026 38.531 38.460 0.074 0.000 0.990 74 Y HN -0.178 nan 8.280 nan 0.000 0.537 75 V N 0.063 120.132 119.914 0.257 0.000 2.407 75 V HA -0.159 3.961 4.120 0.000 0.000 0.245 75 V C 2.710 178.834 176.094 0.050 0.000 1.041 75 V CA 1.355 63.759 62.300 0.174 0.000 1.040 75 V CB -1.664 30.257 31.823 0.164 0.000 0.671 75 V HN 0.457 nan 8.190 nan 0.000 0.455 76 A N 0.040 122.884 122.820 0.040 0.000 1.948 76 A HA -0.309 4.011 4.320 0.000 0.000 0.220 76 A C 2.372 179.944 177.584 -0.020 0.000 1.177 76 A CA 2.517 54.562 52.037 0.013 0.000 0.636 76 A CB -0.467 18.543 19.000 0.016 0.000 0.815 76 A HN 0.509 nan 8.150 nan 0.000 0.449 77 K N -1.686 118.678 120.400 -0.060 0.000 2.262 77 K HA -0.014 4.306 4.320 0.000 0.000 0.200 77 K C 0.453 176.960 176.600 -0.155 0.000 1.049 77 K CA 1.273 57.497 56.287 -0.105 0.000 0.979 77 K CB 0.068 32.490 32.500 -0.129 0.000 0.773 77 K HN 0.514 nan 8.250 nan 0.000 0.474 78 N N -0.849 117.717 118.700 -0.223 0.000 2.143 78 N HA 0.149 4.889 4.740 0.000 0.000 0.222 78 N C -0.070 175.419 175.510 -0.036 0.000 1.264 78 N CA 0.469 53.392 53.050 -0.211 0.000 0.897 78 N CB 1.730 39.901 38.487 -0.527 0.000 1.092 78 N HN 0.289 nan 8.380 nan 0.000 0.516 79 G N 1.209 110.020 108.800 0.018 0.000 2.562 79 G HA2 -0.166 3.794 3.960 0.000 0.000 0.250 79 G HA3 -0.166 3.794 3.960 0.000 0.000 0.250 79 G C -0.750 174.274 174.900 0.207 0.000 1.269 79 G CA 0.110 45.265 45.100 0.091 0.000 0.919 79 G HN 0.461 nan 8.290 nan 0.000 0.574 80 I N -1.450 119.261 120.570 0.235 0.000 2.746 80 I HA 0.631 4.801 4.170 0.000 0.000 0.290 80 I C -0.432 175.888 176.117 0.339 0.000 1.600 80 I CA -0.766 60.731 61.300 0.329 0.000 1.019 80 I CB 1.393 39.512 38.000 0.198 0.000 1.426 80 I HN 0.921 nan 8.210 nan 0.000 0.460 81 H N 5.144 124.286 119.070 0.120 0.000 2.523 81 H HA 0.598 5.155 4.556 0.000 0.000 0.317 81 H C -0.566 174.809 175.328 0.078 0.000 1.511 81 H CA -0.629 55.480 56.048 0.102 0.000 1.499 81 H CB 0.532 30.374 29.762 0.134 0.000 1.742 81 H HN 0.399 nan 8.280 nan 0.000 0.750 82 L N 1.573 122.921 121.223 0.209 0.000 2.305 82 L HA 0.172 4.512 4.340 0.000 0.000 0.281 82 L C 1.888 178.833 176.870 0.125 0.000 1.085 82 L CA 0.224 55.136 54.840 0.121 0.000 0.813 82 L CB 0.972 43.080 42.059 0.082 0.000 1.157 82 L HN 0.713 nan 8.230 nan 0.000 0.436 83 R N 1.865 122.409 120.500 0.073 0.000 2.103 83 R HA -0.196 4.144 4.340 0.000 0.000 0.242 83 R C 1.955 178.301 176.300 0.078 0.000 1.142 83 R CA 2.210 58.342 56.100 0.052 0.000 0.960 83 R CB 0.186 30.498 30.300 0.020 0.000 0.858 83 R HN 0.837 nan 8.270 nan 0.000 0.439 84 S N 0.217 115.961 115.700 0.073 0.000 2.419 84 S HA -0.062 4.408 4.470 0.000 0.000 0.233 84 S C 1.570 176.221 174.600 0.084 0.000 1.016 84 S CA 0.799 59.041 58.200 0.071 0.000 0.974 84 S CB -0.017 63.216 63.200 0.056 0.000 0.786 84 S HN 0.260 nan 8.310 nan 0.000 0.492 85 K N 0.086 120.550 120.400 0.108 0.000 2.099 85 K HA 0.191 4.511 4.320 0.000 0.000 0.203 85 K C -0.074 176.624 176.600 0.164 0.000 1.047 85 K CA 0.663 57.020 56.287 0.116 0.000 0.963 85 K CB -0.222 32.353 32.500 0.125 0.000 0.759 85 K HN 0.436 nan 8.250 nan 0.000 0.451 86 Y N 2.871 123.192 120.300 0.035 0.000 2.842 86 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 86 Y C -2.589 173.315 175.900 0.006 0.000 1.019 86 Y CA -4.135 53.968 58.100 0.005 0.000 1.258 86 Y CB 0.334 38.783 38.460 -0.017 0.000 1.106 86 Y HN -0.045 nan 8.280 nan 0.000 0.545 87 P HA 0.041 nan 4.420 nan 0.000 0.273 87 P C -1.114 176.207 177.300 0.036 0.000 1.250 87 P CA -0.024 63.132 63.100 0.094 0.000 0.793 87 P CB 0.837 32.595 31.700 0.096 0.000 1.011 88 Y N 1.212 121.465 120.300 -0.078 0.000 2.316 88 Y HA 0.210 4.760 4.550 0.000 0.000 0.331 88 Y C 1.028 176.901 175.900 -0.045 0.000 1.083 88 Y CA 0.386 58.419 58.100 -0.112 0.000 1.206 88 Y CB 0.804 39.216 38.460 -0.081 0.000 1.195 88 Y HN 0.180 nan 8.280 nan 0.000 0.497 89 K N 4.833 124.883 120.400 -0.582 0.000 2.447 89 K HA 0.335 4.655 4.320 0.000 0.000 0.205 89 K C 0.616 176.946 176.600 -0.449 0.000 1.059 89 K CA 0.454 56.521 56.287 -0.365 0.000 1.065 89 K CB 0.634 33.020 32.500 -0.190 0.000 0.885 89 K HN 0.851 nan 8.250 nan 0.000 0.545 90 A N 1.261 123.550 122.820 -0.885 0.000 3.172 90 A HA -0.277 4.043 4.320 0.000 0.000 0.263 90 A C -0.250 177.202 177.584 -0.220 0.000 1.215 90 A CA 1.850 53.648 52.037 -0.397 0.000 1.065 90 A CB -1.624 17.312 19.000 -0.105 0.000 1.148 90 A HN 0.368 nan 8.150 nan 0.000 0.904 91 K N -1.158 119.094 120.400 -0.247 0.000 2.578 91 K HA 0.514 4.834 4.320 0.000 0.000 0.269 91 K C -0.539 175.988 176.600 -0.122 0.000 0.941 91 K CA -0.459 55.755 56.287 -0.121 0.000 0.847 91 K CB 1.039 33.495 32.500 -0.073 0.000 1.397 91 K HN 0.395 nan 8.250 nan 0.000 0.422 92 Q N 0.813 120.581 119.800 -0.053 0.000 2.332 92 Q HA 0.468 4.808 4.340 0.000 0.000 0.263 92 Q C -0.409 175.582 176.000 -0.016 0.000 0.979 92 Q CA -0.027 55.760 55.803 -0.027 0.000 0.885 92 Q CB 0.805 29.559 28.738 0.027 0.000 1.218 92 Q HN 0.769 nan 8.270 nan 0.000 0.405 93 G N 1.233 110.032 108.800 -0.002 0.000 3.015 93 G HA2 0.457 4.417 3.960 0.000 0.000 0.281 93 G HA3 0.457 4.417 3.960 0.000 0.000 0.281 93 G C -1.023 173.904 174.900 0.046 0.000 1.386 93 G CA -0.682 44.431 45.100 0.022 0.000 0.959 93 G HN 0.668 nan 8.290 nan 0.000 0.522 94 T N -1.889 112.692 114.554 0.045 0.000 2.919 94 T HA 0.195 4.546 4.350 0.000 0.000 0.302 94 T C 0.706 175.452 174.700 0.075 0.000 1.031 94 T CA -0.398 61.730 62.100 0.046 0.000 1.127 94 T CB 1.144 70.027 68.868 0.026 0.000 0.952 94 T HN 0.763 nan 8.240 nan 0.000 0.540 95 c N 4.553 123.201 118.600 0.080 0.000 2.793 95 c HA 0.107 4.677 4.570 0.000 0.000 0.388 95 c C 1.671 175.785 174.090 0.039 0.000 1.254 95 c CA -0.536 55.861 56.329 0.113 0.000 1.326 95 c CB -2.204 40.371 42.510 0.108 0.000 2.065 95 c HN 0.910 nan 8.230 nan 0.000 0.597 96 R N 3.484 123.972 120.500 -0.020 0.000 2.328 96 R HA 0.051 4.391 4.340 0.000 0.000 0.206 96 R C 2.123 178.159 176.300 -0.440 0.000 0.990 96 R CA 0.580 56.532 56.100 -0.247 0.000 1.085 96 R CB -0.080 30.024 30.300 -0.326 0.000 0.998 96 R HN 0.866 nan 8.270 nan 0.000 0.484 97 A N 1.443 124.090 122.820 -0.289 0.000 1.971 97 A HA -0.275 4.045 4.320 0.000 0.000 0.222 97 A C 1.655 179.064 177.584 -0.292 0.000 1.182 97 A CA 1.592 53.430 52.037 -0.331 0.000 0.649 97 A CB -0.133 18.822 19.000 -0.076 0.000 0.818 97 A HN 0.085 nan 8.150 nan 0.000 0.458 98 K N -0.407 119.906 120.400 -0.145 0.000 2.025 98 K HA -0.082 4.238 4.320 0.000 0.000 0.207 98 K C 1.673 178.234 176.600 -0.065 0.000 1.049 98 K CA 1.489 57.737 56.287 -0.065 0.000 0.933 98 K CB -0.640 31.839 32.500 -0.035 0.000 0.714 98 K HN 0.608 nan 8.250 nan 0.000 0.438 99 Q N 0.298 120.034 119.800 -0.107 0.000 2.329 99 Q HA 0.092 4.432 4.340 0.000 0.000 0.208 99 Q C -0.288 175.655 176.000 -0.095 0.000 0.934 99 Q CA -0.008 55.744 55.803 -0.085 0.000 0.951 99 Q CB 0.270 28.958 28.738 -0.082 0.000 1.017 99 Q HN -0.093 nan 8.270 nan 0.000 0.490 100 V N 0.093 119.942 119.914 -0.108 0.000 2.487 100 V HA 0.746 4.866 4.120 0.000 0.000 0.298 100 V C 0.405 176.551 176.094 0.087 0.000 1.028 100 V CA -0.678 61.580 62.300 -0.070 0.000 0.860 100 V CB 1.482 33.160 31.823 -0.242 0.000 0.991 100 V HN 0.349 nan 8.190 nan 0.000 0.427 101 G N 3.641 112.479 108.800 0.064 0.000 2.535 101 G HA2 0.667 4.627 3.960 0.000 0.000 0.282 101 G HA3 0.667 4.627 3.960 0.000 0.000 0.282 101 G C 0.309 175.245 174.900 0.059 0.000 1.350 101 G CA 0.073 45.211 45.100 0.062 0.000 1.039 101 G HN 1.949 nan 8.290 nan 0.000 0.509 102 G N -1.532 107.270 108.800 0.003 0.000 2.690 102 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 102 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 102 G C -2.639 172.201 174.900 -0.100 0.000 1.277 102 G CA -0.347 44.740 45.100 -0.022 0.000 0.799 102 G HN 0.710 nan 8.290 nan 0.000 0.613 103 P HA 0.553 nan 4.420 nan 0.000 0.271 103 P C 0.043 177.232 177.300 -0.186 0.000 1.244 103 P CA -0.156 62.878 63.100 -0.110 0.000 0.793 103 P CB 0.455 32.123 31.700 -0.054 0.000 0.984 104 I N -2.294 118.170 120.570 -0.178 0.000 2.533 104 I HA 0.447 4.617 4.170 0.000 0.000 0.290 104 I C -0.932 175.153 176.117 -0.052 0.000 1.056 104 I CA -0.886 60.311 61.300 -0.172 0.000 1.057 104 I CB 1.651 39.488 38.000 -0.271 0.000 1.240 104 I HN -0.076 nan 8.210 nan 0.000 0.423 105 V N 5.706 125.618 119.914 -0.004 0.000 2.686 105 V HA 0.396 4.516 4.120 0.000 0.000 0.295 105 V C 0.448 176.558 176.094 0.026 0.000 1.055 105 V CA -0.298 62.010 62.300 0.013 0.000 1.050 105 V CB 1.082 32.920 31.823 0.024 0.000 0.984 105 V HN 0.823 nan 8.190 nan 0.000 0.482 106 K N 1.467 121.878 120.400 0.019 0.000 2.295 106 K HA 0.749 5.069 4.320 0.000 0.000 0.239 106 K C -0.654 175.962 176.600 0.026 0.000 0.991 106 K CA -0.459 55.841 56.287 0.023 0.000 0.845 106 K CB 2.143 34.650 32.500 0.011 0.000 1.197 106 K HN 0.790 nan 8.250 nan 0.000 0.441 107 T N -0.548 114.022 114.554 0.027 0.000 2.792 107 T HA 0.378 4.728 4.350 0.000 0.000 0.303 107 T C -1.776 172.938 174.700 0.024 0.000 1.310 107 T CA -0.702 61.416 62.100 0.029 0.000 1.007 107 T CB 1.158 70.049 68.868 0.038 0.000 1.335 107 T HN 0.513 nan 8.240 nan 0.000 0.504 108 S N 1.376 117.092 115.700 0.027 0.000 2.399 108 S HA 0.714 5.184 4.470 0.000 0.000 0.215 108 S C 0.449 175.065 174.600 0.027 0.000 1.456 108 S CA -0.169 58.045 58.200 0.023 0.000 1.199 108 S CB 0.437 63.650 63.200 0.021 0.000 1.063 108 S HN 1.665 nan 8.310 nan 0.000 0.476 109 G N 0.877 109.690 108.800 0.022 0.000 2.582 109 G HA2 0.230 4.190 3.960 0.000 0.000 0.222 109 G HA3 0.230 4.190 3.960 0.000 0.000 0.222 109 G C -0.721 174.183 174.900 0.007 0.000 1.311 109 G CA -0.142 44.968 45.100 0.017 0.000 0.915 109 G HN 2.065 nan 8.290 nan 0.000 0.528 110 V N -2.904 116.995 119.914 -0.025 0.000 3.077 110 V HA 0.972 5.092 4.120 0.000 0.000 0.299 110 V C 0.083 176.049 176.094 -0.212 0.000 1.276 110 V CA 0.461 62.704 62.300 -0.095 0.000 0.993 110 V CB 1.678 33.467 31.823 -0.057 0.000 1.076 110 V HN 2.698 nan 8.190 nan 0.000 0.434 111 G N 2.508 110.942 108.800 -0.609 0.000 2.530 111 G HA2 0.659 4.619 3.960 0.000 0.000 0.316 111 G HA3 0.659 4.619 3.960 0.000 0.000 0.316 111 G C -1.000 173.395 174.900 -0.842 0.000 1.298 111 G CA -1.042 43.547 45.100 -0.851 0.000 0.948 111 G HN 1.095 nan 8.290 nan 0.000 0.486 112 R N 2.032 122.320 120.500 -0.354 0.000 2.229 112 R HA 0.498 4.838 4.340 0.000 0.000 0.328 112 R C -0.072 176.081 176.300 -0.245 0.000 1.009 112 R CA -0.504 55.349 56.100 -0.411 0.000 0.864 112 R CB 1.388 31.572 30.300 -0.194 0.000 1.085 112 R HN 0.485 nan 8.270 nan 0.000 0.453 113 V N 3.095 122.857 119.914 -0.253 0.000 2.644 113 V HA 0.232 4.352 4.120 0.000 0.000 0.295 113 V C -0.241 175.783 176.094 -0.117 0.000 1.053 113 V CA -0.778 61.484 62.300 -0.062 0.000 0.987 113 V CB 1.535 33.379 31.823 0.034 0.000 1.006 113 V HN 0.860 nan 8.190 nan 0.000 0.472 114 Q N 6.264 126.026 119.800 -0.063 0.000 2.242 114 Q HA 0.312 4.652 4.340 0.000 0.000 0.284 114 Q C -2.413 173.548 176.000 -0.065 0.000 1.130 114 Q CA -0.652 55.116 55.803 -0.059 0.000 0.940 114 Q CB 0.397 29.107 28.738 -0.046 0.000 1.146 114 Q HN 0.722 nan 8.270 nan 0.000 0.388 115 P HA 0.057 nan 4.420 nan 0.000 0.272 115 P C -0.720 176.580 177.300 -0.001 0.000 1.240 115 P CA -0.088 63.003 63.100 -0.014 0.000 0.791 115 P CB 0.590 32.294 31.700 0.006 0.000 0.978 116 N N -1.072 117.663 118.700 0.058 0.000 2.714 116 N HA -0.208 4.532 4.740 0.000 0.000 0.250 116 N C -0.406 175.093 175.510 -0.018 0.000 1.117 116 N CA 0.709 53.814 53.050 0.092 0.000 0.719 116 N CB -1.441 37.092 38.487 0.077 0.000 1.081 116 N HN 0.573 nan 8.380 nan 0.000 0.557 117 N N 0.476 119.060 118.700 -0.193 0.000 2.397 117 N HA 0.068 4.808 4.740 0.000 0.000 0.291 117 N C 0.920 176.083 175.510 -0.578 0.000 1.065 117 N CA -0.206 52.666 53.050 -0.296 0.000 0.884 117 N CB 1.565 39.950 38.487 -0.168 0.000 1.551 117 N HN 0.217 nan 8.380 nan 0.000 0.487 118 E N 3.057 122.836 120.200 -0.703 0.000 2.031 118 E HA -0.102 4.248 4.350 0.000 0.000 0.193 118 E C 1.574 177.940 176.600 -0.390 0.000 0.994 118 E CA 1.559 57.519 56.400 -0.733 0.000 0.800 118 E CB -0.557 28.870 29.700 -0.456 0.000 0.752 118 E HN 0.674 nan 8.360 nan 0.000 0.447 119 G N 1.193 109.832 108.800 -0.268 0.000 2.529 119 G HA2 -0.421 3.539 3.960 0.000 0.000 0.219 119 G HA3 -0.421 3.539 3.960 0.000 0.000 0.219 119 G C 1.347 176.140 174.900 -0.178 0.000 1.177 119 G CA 1.460 46.442 45.100 -0.197 0.000 0.773 119 G HN 0.388 nan 8.290 nan 0.000 0.573 120 N N -0.058 118.542 118.700 -0.167 0.000 2.061 120 N HA -0.139 4.601 4.740 0.000 0.000 0.193 120 N C 1.951 177.393 175.510 -0.115 0.000 1.030 120 N CA 1.277 54.254 53.050 -0.122 0.000 0.856 120 N CB -0.236 38.185 38.487 -0.110 0.000 1.023 120 N HN 0.266 nan 8.380 nan 0.000 0.424 121 L N 0.980 122.112 121.223 -0.153 0.000 1.988 121 L HA -0.020 4.320 4.340 0.000 0.000 0.207 121 L C 1.778 178.597 176.870 -0.087 0.000 1.071 121 L CA 1.378 56.162 54.840 -0.094 0.000 0.744 121 L CB -0.999 41.009 42.059 -0.085 0.000 0.893 121 L HN 0.176 nan 8.230 nan 0.000 0.433 122 L N -0.038 121.079 121.223 -0.177 0.000 2.010 122 L HA -0.340 4.000 4.340 0.000 0.000 0.219 122 L C 2.194 178.978 176.870 -0.143 0.000 1.077 122 L CA 2.308 56.972 54.840 -0.293 0.000 0.773 122 L CB -0.975 40.764 42.059 -0.534 0.000 0.892 122 L HN 0.415 nan 8.230 nan 0.000 0.436 123 N N -0.594 118.037 118.700 -0.115 0.000 2.166 123 N HA -0.167 4.573 4.740 0.000 0.000 0.186 123 N C 1.852 177.350 175.510 -0.020 0.000 1.019 123 N CA 1.259 54.282 53.050 -0.045 0.000 0.856 123 N CB -0.287 38.164 38.487 -0.060 0.000 0.993 123 N HN 0.397 nan 8.380 nan 0.000 0.426 124 A N 1.189 123.977 122.820 -0.053 0.000 1.858 124 A HA -0.105 4.215 4.320 0.000 0.000 0.216 124 A C 2.134 179.695 177.584 -0.038 0.000 1.190 124 A CA 1.089 53.060 52.037 -0.109 0.000 0.617 124 A CB -0.830 18.116 19.000 -0.090 0.000 0.827 124 A HN 0.211 nan 8.150 nan 0.000 0.443 125 I N 0.069 120.681 120.570 0.070 0.000 2.194 125 I HA -0.359 3.811 4.170 0.000 0.000 0.246 125 I C 2.928 179.264 176.117 0.364 0.000 1.093 125 I CA 1.188 62.611 61.300 0.205 0.000 1.355 125 I CB -0.476 37.712 38.000 0.312 0.000 1.046 125 I HN 0.380 nan 8.210 nan 0.000 0.413 126 A N 0.434 123.459 122.820 0.340 0.000 1.948 126 A HA -0.263 4.057 4.320 0.000 0.000 0.220 126 A C 2.250 180.080 177.584 0.411 0.000 1.177 126 A CA 1.946 54.209 52.037 0.377 0.000 0.636 126 A CB -0.392 18.759 19.000 0.252 0.000 0.815 126 A HN 0.232 nan 8.150 nan 0.000 0.449 127 K N -0.971 119.558 120.400 0.216 0.000 2.243 127 K HA 0.048 4.368 4.320 0.000 0.000 0.201 127 K C 0.684 177.287 176.600 0.005 0.000 1.051 127 K CA 1.094 57.468 56.287 0.145 0.000 0.970 127 K CB 0.099 32.571 32.500 -0.047 0.000 0.755 127 K HN 0.877 nan 8.250 nan 0.000 0.465 128 Q N -2.408 117.259 119.800 -0.222 0.000 2.943 128 Q HA 0.264 4.604 4.340 0.000 0.000 0.305 128 Q C -2.970 172.672 176.000 -0.596 0.000 0.873 128 Q CA -1.679 53.611 55.803 -0.855 0.000 0.773 128 Q CB 1.195 29.606 28.738 -0.546 0.000 1.501 128 Q HN -0.244 nan 8.270 nan 0.000 0.442 129 P HA 0.158 nan 4.420 nan 0.000 0.276 129 P C -0.587 176.669 177.300 -0.074 0.000 1.243 129 P CA -0.113 62.836 63.100 -0.252 0.000 0.768 129 P CB 1.042 32.615 31.700 -0.211 0.000 0.856 130 V N 2.891 122.820 119.914 0.025 0.000 2.532 130 V HA 0.314 4.434 4.120 0.000 0.000 0.295 130 V C 0.938 177.091 176.094 0.099 0.000 1.041 130 V CA -0.454 61.904 62.300 0.097 0.000 0.926 130 V CB 1.523 33.416 31.823 0.116 0.000 0.992 130 V HN 0.655 nan 8.190 nan 0.000 0.457 131 S N 3.482 119.251 115.700 0.115 0.000 2.499 131 S HA 0.681 5.151 4.470 0.000 0.000 0.279 131 S C -0.755 173.916 174.600 0.118 0.000 1.219 131 S CA -0.327 57.931 58.200 0.096 0.000 1.062 131 S CB 1.298 64.548 63.200 0.082 0.000 0.978 131 S HN 0.749 nan 8.310 nan 0.000 0.489 132 V N 4.702 124.674 119.914 0.097 0.000 3.181 132 V HA 0.809 4.929 4.120 0.000 0.000 0.308 132 V C -0.705 175.436 176.094 0.078 0.000 1.214 132 V CA -0.257 62.106 62.300 0.105 0.000 1.053 132 V CB 2.353 34.246 31.823 0.117 0.000 1.069 132 V HN 1.094 nan 8.190 nan 0.000 0.441 133 V N 2.398 122.360 119.914 0.081 0.000 2.994 133 V HA 1.015 5.135 4.120 0.000 0.000 0.318 133 V C -0.704 175.407 176.094 0.029 0.000 1.085 133 V CA -0.261 62.070 62.300 0.051 0.000 0.998 133 V CB 1.597 33.459 31.823 0.065 0.000 1.063 133 V HN 1.481 nan 8.190 nan 0.000 0.447 134 V N 1.129 121.039 119.914 -0.007 0.000 3.264 134 V HA 0.487 4.607 4.120 0.000 0.000 0.294 134 V C -0.966 175.068 176.094 -0.101 0.000 1.429 134 V CA -0.430 61.853 62.300 -0.029 0.000 1.053 134 V CB 2.192 34.024 31.823 0.014 0.000 1.128 134 V HN 1.213 nan 8.190 nan 0.000 0.452 135 E N 1.813 121.945 120.200 -0.114 0.000 1.924 135 E HA 0.264 4.614 4.350 0.000 0.000 0.261 135 E C 0.694 177.063 176.600 -0.385 0.000 1.088 135 E CA 0.406 56.710 56.400 -0.160 0.000 0.909 135 E CB 0.730 30.388 29.700 -0.069 0.000 1.112 135 E HN 0.826 nan 8.360 nan 0.000 0.425 136 S N 3.415 118.777 115.700 -0.564 0.000 2.603 136 S HA -0.072 4.398 4.470 0.000 0.000 0.220 136 S C 1.476 175.829 174.600 -0.412 0.000 0.967 136 S CA -0.008 57.555 58.200 -1.063 0.000 0.920 136 S CB -0.061 62.628 63.200 -0.852 0.000 0.773 136 S HN 0.559 nan 8.310 nan 0.000 0.529 137 K N 1.262 121.558 120.400 -0.173 0.000 2.365 137 K HA 0.095 4.415 4.320 0.000 0.000 0.199 137 K C 1.112 177.736 176.600 0.040 0.000 1.045 137 K CA 0.543 56.812 56.287 -0.031 0.000 0.962 137 K CB -0.904 31.585 32.500 -0.017 0.000 0.759 137 K HN 0.316 nan 8.250 nan 0.000 0.469 138 G N 1.710 110.554 108.800 0.072 0.000 2.562 138 G HA2 -0.124 3.836 3.960 0.000 0.000 0.233 138 G HA3 -0.124 3.836 3.960 0.000 0.000 0.233 138 G C 0.250 175.280 174.900 0.217 0.000 1.266 138 G CA -0.316 44.892 45.100 0.181 0.000 0.852 138 G HN 0.342 nan 8.290 nan 0.000 0.581 139 R N 1.731 122.336 120.500 0.176 0.000 2.073 139 R HA -0.031 4.309 4.340 0.000 0.000 0.229 139 R C -0.273 176.133 176.300 0.176 0.000 1.120 139 R CA 1.090 57.279 56.100 0.149 0.000 0.967 139 R CB -0.572 29.791 30.300 0.106 0.000 0.862 139 R HN 0.435 nan 8.270 nan 0.000 0.436 140 P HA -0.178 nan 4.420 nan 0.000 0.214 140 P C 0.885 178.233 177.300 0.080 0.000 1.163 140 P CA 1.230 64.425 63.100 0.158 0.000 0.889 140 P CB -0.162 31.726 31.700 0.312 0.000 0.790 141 F N 0.373 120.308 119.950 -0.025 0.000 2.120 141 F HA -0.266 4.261 4.527 0.000 0.000 0.300 141 F C 2.586 178.588 175.800 0.336 0.000 1.095 141 F CA 1.813 59.831 58.000 0.030 0.000 1.249 141 F CB -0.767 38.331 39.000 0.163 0.000 0.995 141 F HN -0.062 nan 8.300 nan 0.000 0.480 142 Q N 0.232 120.324 119.800 0.486 0.000 2.061 142 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 142 Q C 1.482 177.690 176.000 0.347 0.000 0.984 142 Q CA 1.870 57.892 55.803 0.364 0.000 0.846 142 Q CB -0.284 28.552 28.738 0.164 0.000 0.902 142 Q HN 0.505 nan 8.270 nan 0.000 0.421 143 L N 0.973 122.311 121.223 0.191 0.000 2.728 143 L HA 0.200 4.540 4.340 0.000 0.000 0.235 143 L C 0.022 176.860 176.870 -0.053 0.000 1.197 143 L CA -0.710 54.171 54.840 0.068 0.000 0.992 143 L CB -0.233 41.843 42.059 0.030 0.000 1.263 143 L HN 0.201 nan 8.230 nan 0.000 0.484 144 Y N 1.139 121.287 120.300 -0.253 0.000 2.610 144 Y HA -0.040 4.510 4.550 0.000 0.000 0.332 144 Y C 1.165 176.694 175.900 -0.619 0.000 1.201 144 Y CA 0.559 58.346 58.100 -0.523 0.000 1.465 144 Y CB 0.777 38.760 38.460 -0.796 0.000 1.283 144 Y HN -0.052 nan 8.280 nan 0.000 0.563 145 K N 3.168 122.865 120.400 -1.171 0.000 2.362 145 K HA 0.467 4.787 4.320 0.000 0.000 0.203 145 K C -0.107 175.757 176.600 -1.228 0.000 1.198 145 K CA 0.788 56.489 56.287 -0.977 0.000 0.908 145 K CB 0.637 32.825 32.500 -0.519 0.000 1.236 145 K HN 0.891 nan 8.250 nan 0.000 0.487 146 G N -1.546 106.478 108.800 -1.293 0.000 2.559 146 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 146 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 146 G C -0.510 174.191 174.900 -0.332 0.000 1.424 146 G CA -0.168 44.465 45.100 -0.778 0.000 0.786 146 G HN 0.579 nan 8.290 nan 0.000 0.485 147 G N -1.214 107.548 108.800 -0.064 0.000 2.526 147 G HA2 0.228 4.188 3.960 0.000 0.000 0.250 147 G HA3 0.228 4.188 3.960 0.000 0.000 0.250 147 G C -0.790 174.176 174.900 0.110 0.000 1.289 147 G CA -0.324 44.793 45.100 0.029 0.000 0.947 147 G HN 1.145 nan 8.290 nan 0.000 0.517 148 I N 1.061 121.683 120.570 0.086 0.000 2.287 148 I HA 0.316 4.486 4.170 0.000 0.000 0.290 148 I C 0.352 176.576 176.117 0.179 0.000 1.069 148 I CA -0.573 60.779 61.300 0.088 0.000 1.237 148 I CB 0.305 38.348 38.000 0.071 0.000 1.418 148 I HN 0.430 nan 8.210 nan 0.000 0.481 149 F N 7.168 127.117 119.950 -0.000 0.000 2.506 149 F HA 0.118 4.645 4.527 0.000 0.000 0.371 149 F C 1.125 176.932 175.800 0.011 0.000 1.078 149 F CA -0.661 57.329 58.000 -0.017 0.000 1.195 149 F CB 0.358 39.238 39.000 -0.200 0.000 1.099 149 F HN 0.574 nan 8.300 nan 0.000 0.548 150 E N 4.850 124.836 120.200 -0.357 0.000 3.385 150 E HA 0.521 4.871 4.350 0.000 0.000 0.206 150 E C 0.532 176.834 176.600 -0.496 0.000 0.997 150 E CA -0.290 55.884 56.400 -0.376 0.000 1.278 150 E CB -0.214 29.414 29.700 -0.121 0.000 1.165 150 E HN 0.898 nan 8.360 nan 0.000 0.452 151 G N 2.331 110.473 108.800 -1.096 0.000 2.725 151 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 151 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 151 G C -2.718 172.144 174.900 -0.063 0.000 1.357 151 G CA -0.558 44.206 45.100 -0.560 0.000 0.866 151 G HN 0.247 nan 8.290 nan 0.000 0.548 152 P HA 0.519 nan 4.420 nan 0.000 0.275 152 P C 0.175 177.567 177.300 0.152 0.000 1.227 152 P CA 0.674 63.816 63.100 0.070 0.000 0.781 152 P CB 0.886 32.639 31.700 0.088 0.000 0.906 153 c N 0.050 118.693 118.600 0.072 0.000 3.247 153 c HA 0.774 5.344 4.570 0.000 0.000 0.375 153 c C 0.322 174.434 174.090 0.037 0.000 1.102 153 c CA -0.528 55.867 56.329 0.110 0.000 1.227 153 c CB 1.307 43.929 42.510 0.187 0.000 1.586 153 c HN 0.683 nan 8.230 nan 0.000 0.544 154 G N 0.981 109.801 108.800 0.034 0.000 2.532 154 G HA2 0.600 4.560 3.960 0.000 0.000 0.291 154 G HA3 0.600 4.560 3.960 0.000 0.000 0.291 154 G C 0.681 175.579 174.900 -0.002 0.000 1.349 154 G CA 0.262 45.369 45.100 0.011 0.000 1.038 154 G HN 1.650 nan 8.290 nan 0.000 0.518 155 T N -2.525 112.025 114.554 -0.007 0.000 3.145 155 T HA 0.241 4.591 4.350 0.000 0.000 0.255 155 T C 0.561 175.256 174.700 -0.008 0.000 1.039 155 T CA -0.168 61.925 62.100 -0.011 0.000 0.928 155 T CB -0.048 68.814 68.868 -0.009 0.000 1.029 155 T HN 0.308 nan 8.240 nan 0.000 0.554 156 K N 3.198 123.593 120.400 -0.009 0.000 2.111 156 K HA 0.349 4.669 4.320 0.000 0.000 0.249 156 K C 0.371 176.959 176.600 -0.020 0.000 1.157 156 K CA -0.492 55.789 56.287 -0.010 0.000 1.048 156 K CB 0.275 32.770 32.500 -0.007 0.000 1.498 156 K HN 0.413 nan 8.250 nan 0.000 0.344 157 V N -0.189 119.715 119.914 -0.017 0.000 2.673 157 V HA 0.024 4.144 4.120 0.000 0.000 0.303 157 V C 0.127 176.207 176.094 -0.024 0.000 1.046 157 V CA 0.200 62.486 62.300 -0.025 0.000 1.126 157 V CB 0.799 32.620 31.823 -0.004 0.000 0.934 157 V HN 0.749 nan 8.190 nan 0.000 0.487 158 D N 1.812 122.188 120.400 -0.041 0.000 2.539 158 D HA 0.473 5.113 4.640 0.000 0.000 0.232 158 D C 0.420 176.711 176.300 -0.016 0.000 1.256 158 D CA 0.530 54.514 54.000 -0.025 0.000 0.810 158 D CB 0.498 41.280 40.800 -0.029 0.000 1.090 158 D HN 1.058 nan 8.370 nan 0.000 0.519 159 G N -0.437 108.342 108.800 -0.035 0.000 2.704 159 G HA2 0.637 4.597 3.960 0.000 0.000 0.293 159 G HA3 0.637 4.597 3.960 0.000 0.000 0.293 159 G C -1.636 173.249 174.900 -0.026 0.000 1.421 159 G CA -0.840 44.238 45.100 -0.036 0.000 0.870 159 G HN 0.306 nan 8.290 nan 0.000 0.492 160 A N 0.095 122.909 122.820 -0.010 0.000 2.288 160 A HA 0.861 5.181 4.320 0.000 0.000 0.320 160 A C 0.159 177.709 177.584 -0.057 0.000 1.217 160 A CA -0.305 51.734 52.037 0.005 0.000 0.840 160 A CB 1.029 20.072 19.000 0.071 0.000 1.179 160 A HN 2.098 nan 8.150 nan 0.000 0.504 161 V N -0.378 119.510 119.914 -0.044 0.000 3.158 161 V HA 0.885 5.005 4.120 0.000 0.000 0.311 161 V C -0.330 175.755 176.094 -0.015 0.000 1.181 161 V CA -0.726 61.529 62.300 -0.075 0.000 1.054 161 V CB 1.619 33.393 31.823 -0.081 0.000 1.085 161 V HN 0.684 nan 8.190 nan 0.000 0.446 162 T N 1.932 116.475 114.554 -0.019 0.000 2.809 162 T HA 0.746 5.096 4.350 0.000 0.000 0.296 162 T C -0.001 174.747 174.700 0.081 0.000 1.015 162 T CA 0.244 62.361 62.100 0.029 0.000 0.954 162 T CB 0.950 69.827 68.868 0.015 0.000 0.950 162 T HN 1.324 nan 8.240 nan 0.000 0.450 163 A N 2.754 125.644 122.820 0.117 0.000 2.396 163 A HA 0.466 4.786 4.320 0.000 0.000 0.279 163 A C 1.222 178.928 177.584 0.204 0.000 1.165 163 A CA -0.558 51.585 52.037 0.177 0.000 0.824 163 A CB -0.170 18.942 19.000 0.186 0.000 1.100 163 A HN 1.002 nan 8.150 nan 0.000 0.516 164 V N 0.745 120.819 119.914 0.267 0.000 3.319 164 V HA 0.658 4.778 4.120 0.000 0.000 0.317 164 V C 0.589 176.924 176.094 0.401 0.000 1.411 164 V CA 0.411 62.910 62.300 0.332 0.000 1.112 164 V CB -0.803 31.226 31.823 0.344 0.000 1.031 164 V HN 1.538 nan 8.190 nan 0.000 0.448 165 G N 0.017 109.011 108.800 0.324 0.000 2.322 165 G HA2 0.550 4.510 3.960 0.000 0.000 0.295 165 G HA3 0.550 4.510 3.960 0.000 0.000 0.295 165 G C -1.673 173.365 174.900 0.230 0.000 1.369 165 G CA -0.100 45.121 45.100 0.203 0.000 0.821 165 G HN 0.957 nan 8.290 nan 0.000 0.536 166 Y N -2.180 118.145 120.300 0.040 0.000 2.670 166 Y HA 0.913 5.463 4.550 0.000 0.000 0.334 166 Y C 0.231 175.923 175.900 -0.348 0.000 1.185 166 Y CA -0.671 57.349 58.100 -0.134 0.000 1.053 166 Y CB 1.316 39.722 38.460 -0.090 0.000 1.298 166 Y HN 1.809 nan 8.280 nan 0.000 0.459 167 G N 0.717 109.139 108.800 -0.631 0.000 2.428 167 G HA2 0.516 4.476 3.960 0.000 0.000 0.305 167 G HA3 0.516 4.476 3.960 0.000 0.000 0.305 167 G C -2.313 172.183 174.900 -0.672 0.000 1.260 167 G CA -1.158 43.573 45.100 -0.614 0.000 0.853 167 G HN 0.767 nan 8.290 nan 0.000 0.480 168 K N -0.647 119.594 120.400 -0.266 0.000 2.542 168 K HA 0.618 4.938 4.320 0.000 0.000 0.259 168 K C -1.491 175.203 176.600 0.158 0.000 0.932 168 K CA -0.549 55.728 56.287 -0.017 0.000 0.820 168 K CB 2.093 34.592 32.500 -0.003 0.000 1.345 168 K HN 0.410 nan 8.250 nan 0.000 0.432 169 S N 2.025 117.859 115.700 0.224 0.000 2.150 169 S HA 0.360 4.830 4.470 0.000 0.000 0.171 169 S C -0.552 174.108 174.600 0.100 0.000 1.620 169 S CA 0.145 58.445 58.200 0.167 0.000 1.190 169 S CB 0.651 63.953 63.200 0.170 0.000 1.102 169 S HN 0.930 nan 8.310 nan 0.000 0.464 170 G N 1.655 110.498 108.800 0.071 0.000 2.222 170 G HA2 0.049 4.009 3.960 0.000 0.000 0.234 170 G HA3 0.049 4.009 3.960 0.000 0.000 0.234 170 G C 1.047 175.976 174.900 0.049 0.000 0.698 170 G CA 0.365 45.494 45.100 0.048 0.000 1.094 170 G HN 1.541 nan 8.290 nan 0.000 0.316 171 G N 1.412 110.240 108.800 0.046 0.000 3.211 171 G HA2 -0.231 3.729 3.960 0.000 0.000 0.206 171 G HA3 -0.231 3.729 3.960 0.000 0.000 0.206 171 G C 0.545 175.478 174.900 0.056 0.000 1.418 171 G CA 0.553 45.679 45.100 0.043 0.000 0.958 171 G HN 1.053 nan 8.290 nan 0.000 0.567 172 K N 1.808 122.255 120.400 0.078 0.000 2.201 172 K HA 0.535 4.855 4.320 0.000 0.000 0.278 172 K C 0.442 177.130 176.600 0.146 0.000 1.027 172 K CA 0.242 56.590 56.287 0.103 0.000 0.909 172 K CB 1.493 34.059 32.500 0.109 0.000 1.062 172 K HN 0.466 nan 8.250 nan 0.000 0.465 173 G N 2.175 111.047 108.800 0.120 0.000 2.434 173 G HA2 0.538 4.498 3.960 0.000 0.000 0.330 173 G HA3 0.538 4.498 3.960 0.000 0.000 0.330 173 G C -1.246 173.761 174.900 0.178 0.000 1.155 173 G CA -0.351 44.800 45.100 0.086 0.000 0.917 173 G HN 0.624 nan 8.290 nan 0.000 0.493 174 Y N -0.899 119.474 120.300 0.121 0.000 2.670 174 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 174 Y C -1.236 174.774 175.900 0.183 0.000 1.185 174 Y CA -1.972 56.205 58.100 0.128 0.000 1.053 174 Y CB 1.190 39.714 38.460 0.107 0.000 1.298 174 Y HN 0.416 nan 8.280 nan 0.000 0.459 175 I N 3.221 124.056 120.570 0.441 0.000 2.474 175 I HA 0.403 4.573 4.170 0.000 0.000 0.294 175 I C -1.002 175.402 176.117 0.478 0.000 1.005 175 I CA -0.783 60.747 61.300 0.384 0.000 1.113 175 I CB 1.652 39.823 38.000 0.286 0.000 1.289 175 I HN 0.721 nan 8.210 nan 0.000 0.436 176 L N 7.544 129.033 121.223 0.443 0.000 2.272 176 L HA 0.616 4.956 4.340 0.000 0.000 0.289 176 L C -0.946 176.117 176.870 0.321 0.000 1.032 176 L CA 0.165 55.233 54.840 0.380 0.000 0.810 176 L CB 0.786 43.075 42.059 0.383 0.000 1.205 176 L HN 0.263 nan 8.230 nan 0.000 0.422 177 I N 3.909 124.654 120.570 0.291 0.000 2.530 177 I HA 0.446 4.616 4.170 0.000 0.000 0.297 177 I C -0.254 175.953 176.117 0.150 0.000 1.011 177 I CA -0.691 60.735 61.300 0.211 0.000 1.107 177 I CB 1.519 39.597 38.000 0.130 0.000 1.285 177 I HN 0.720 nan 8.210 nan 0.000 0.436 178 K N 4.332 124.698 120.400 -0.056 0.000 2.213 178 K HA 0.360 4.680 4.320 0.000 0.000 0.270 178 K C -0.644 175.748 176.600 -0.346 0.000 1.002 178 K CA -0.363 55.606 56.287 -0.531 0.000 0.868 178 K CB 1.157 33.394 32.500 -0.439 0.000 1.093 178 K HN 0.587 nan 8.250 nan 0.000 0.454 179 N N 0.942 119.404 118.700 -0.396 0.000 2.483 179 N HA 0.273 5.013 4.740 0.000 0.000 0.285 179 N C -0.802 174.427 175.510 -0.469 0.000 1.210 179 N CA -0.717 52.060 53.050 -0.456 0.000 0.931 179 N CB 1.814 39.947 38.487 -0.589 0.000 1.220 179 N HN 0.490 nan 8.380 nan 0.000 0.542 180 S N 0.476 115.791 115.700 -0.643 0.000 2.537 180 S HA 0.208 4.678 4.470 0.000 0.000 0.246 180 S C -0.178 174.261 174.600 -0.267 0.000 1.036 180 S CA -0.470 57.387 58.200 -0.572 0.000 1.041 180 S CB -0.254 62.450 63.200 -0.827 0.000 0.799 180 S HN 0.537 nan 8.310 nan 0.000 0.456 181 W N 2.299 123.438 121.300 -0.269 0.000 2.926 181 W HA 0.525 5.185 4.660 0.000 0.000 0.419 181 W C 1.122 177.459 176.519 -0.304 0.000 0.993 181 W CA -0.588 56.628 57.345 -0.215 0.000 2.025 181 W CB -0.830 28.373 29.460 -0.429 0.000 1.152 181 W HN 0.471 nan 8.180 nan 0.000 0.659 182 G N 0.697 109.484 108.800 -0.021 0.000 2.698 182 G HA2 -0.274 3.686 3.960 0.000 0.000 0.225 182 G HA3 -0.274 3.686 3.960 0.000 0.000 0.225 182 G C 0.717 175.646 174.900 0.049 0.000 1.345 182 G CA 0.107 45.161 45.100 -0.077 0.000 0.871 182 G HN 0.100 nan 8.290 nan 0.000 0.540 183 T N -2.183 112.398 114.554 0.044 0.000 3.060 183 T HA 0.523 4.873 4.350 0.000 0.000 0.249 183 T C 2.106 176.857 174.700 0.085 0.000 1.079 183 T CA 1.351 63.506 62.100 0.091 0.000 1.013 183 T CB 0.528 69.441 68.868 0.074 0.000 0.975 183 T HN 1.894 nan 8.240 nan 0.000 0.518 184 A N 0.167 123.026 122.820 0.065 0.000 2.238 184 A HA 0.380 4.700 4.320 0.000 0.000 0.208 184 A C 0.351 178.002 177.584 0.111 0.000 1.177 184 A CA -0.539 51.528 52.037 0.051 0.000 0.804 184 A CB -0.519 18.488 19.000 0.011 0.000 0.823 184 A HN 0.720 nan 8.150 nan 0.000 0.482 185 W N -0.198 121.103 121.300 0.003 0.000 2.551 185 W HA 0.469 5.129 4.660 0.000 0.000 0.330 185 W C 0.817 177.384 176.519 0.080 0.000 1.063 185 W CA 0.499 57.880 57.345 0.060 0.000 1.222 185 W CB 0.795 30.362 29.460 0.178 0.000 1.349 185 W HN 0.701 nan 8.180 nan 0.000 0.536 186 G N 3.368 111.636 108.800 -0.887 0.000 2.581 186 G HA2 -0.335 3.625 3.960 0.000 0.000 0.291 186 G HA3 -0.335 3.625 3.960 0.000 0.000 0.291 186 G C -0.370 174.331 174.900 -0.331 0.000 1.277 186 G CA 0.185 44.807 45.100 -0.797 0.000 0.959 186 G HN 0.711 nan 8.290 nan 0.000 0.554 187 E N 1.560 121.685 120.200 -0.125 0.000 1.856 187 E HA 0.373 4.723 4.350 0.000 0.000 0.263 187 E C 0.266 176.926 176.600 0.099 0.000 1.137 187 E CA -0.035 56.339 56.400 -0.043 0.000 1.007 187 E CB -0.003 29.685 29.700 -0.020 0.000 1.117 187 E HN 0.499 nan 8.360 nan 0.000 0.438 188 K N 1.129 121.572 120.400 0.072 0.000 3.077 188 K HA -0.295 4.025 4.320 0.000 0.000 0.264 188 K C 0.737 177.506 176.600 0.283 0.000 1.008 188 K CA 0.404 56.775 56.287 0.140 0.000 0.740 188 K CB -1.505 31.054 32.500 0.098 0.000 1.273 188 K HN 0.937 nan 8.250 nan 0.000 0.477 189 G N -1.762 107.210 108.800 0.286 0.000 2.234 189 G HA2 -0.328 3.632 3.960 0.000 0.000 0.235 189 G HA3 -0.328 3.632 3.960 0.000 0.000 0.235 189 G C -0.125 174.933 174.900 0.264 0.000 0.997 189 G CA 0.312 45.582 45.100 0.283 0.000 0.623 189 G HN 0.257 nan 8.290 nan 0.000 0.514 190 Y N -0.061 120.362 120.300 0.206 0.000 2.519 190 Y HA 0.831 5.381 4.550 0.000 0.000 0.324 190 Y C 0.584 176.594 175.900 0.183 0.000 1.214 190 Y CA -0.846 57.367 58.100 0.189 0.000 1.260 190 Y CB 1.425 39.947 38.460 0.103 0.000 1.311 190 Y HN 0.321 nan 8.280 nan 0.000 0.505 191 I N 0.647 121.389 120.570 0.285 0.000 2.752 191 I HA 0.507 4.677 4.170 0.000 0.000 0.295 191 I C -1.514 174.630 176.117 0.045 0.000 1.219 191 I CA -0.907 60.413 61.300 0.033 0.000 1.030 191 I CB 1.741 39.572 38.000 -0.281 0.000 1.259 191 I HN 0.604 nan 8.210 nan 0.000 0.423 192 R N 7.599 128.089 120.500 -0.016 0.000 2.310 192 R HA 0.634 4.974 4.340 0.000 0.000 0.324 192 R C -1.084 175.239 176.300 0.039 0.000 0.955 192 R CA -0.570 55.519 56.100 -0.018 0.000 0.830 192 R CB 1.587 31.680 30.300 -0.345 0.000 1.154 192 R HN 0.517 nan 8.270 nan 0.000 0.458 193 I N 2.156 122.810 120.570 0.139 0.000 2.460 193 I HA 0.274 4.444 4.170 0.000 0.000 0.298 193 I C 0.494 176.704 176.117 0.156 0.000 0.989 193 I CA -0.960 60.419 61.300 0.131 0.000 1.173 193 I CB 1.616 39.691 38.000 0.125 0.000 1.338 193 I HN 0.365 nan 8.210 nan 0.000 0.456 194 K N 5.157 125.607 120.400 0.083 0.000 2.469 194 K HA 0.133 4.453 4.320 0.000 0.000 0.274 194 K C -0.283 176.363 176.600 0.076 0.000 0.983 194 K CA -0.128 56.211 56.287 0.087 0.000 0.974 194 K CB 0.601 33.110 32.500 0.014 0.000 0.913 194 K HN 0.548 nan 8.250 nan 0.000 0.493 195 R N 1.867 122.436 120.500 0.116 0.000 2.229 195 R HA 0.249 4.589 4.340 0.000 0.000 0.328 195 R C -0.681 175.701 176.300 0.136 0.000 1.009 195 R CA -0.530 55.660 56.100 0.150 0.000 0.864 195 R CB 1.591 31.978 30.300 0.145 0.000 1.085 195 R HN 0.594 nan 8.270 nan 0.000 0.453 196 A N 5.898 128.832 122.820 0.190 0.000 2.320 196 A HA 0.442 4.762 4.320 0.000 0.000 0.287 196 A C -2.215 175.530 177.584 0.269 0.000 1.181 196 A CA -1.719 50.431 52.037 0.188 0.000 0.831 196 A CB 0.435 19.506 19.000 0.119 0.000 1.102 196 A HN 0.382 nan 8.150 nan 0.000 0.513 197 P HA 0.299 nan 4.420 nan 0.000 0.271 197 P C 1.327 178.644 177.300 0.027 0.000 1.216 197 P CA 1.279 64.413 63.100 0.058 0.000 0.776 197 P CB 1.056 32.776 31.700 0.033 0.000 0.881 198 G N 4.150 112.923 108.800 -0.045 0.000 2.987 198 G HA2 -0.360 3.600 3.960 0.000 0.000 0.363 198 G HA3 -0.360 3.600 3.960 0.000 0.000 0.363 198 G C 0.050 174.911 174.900 -0.065 0.000 1.224 198 G CA 0.493 45.548 45.100 -0.073 0.000 1.042 198 G HN 0.663 nan 8.290 nan 0.000 0.644 199 N N 1.036 119.734 118.700 -0.004 0.000 2.518 199 N HA 0.544 5.284 4.740 0.000 0.000 0.254 199 N C -0.472 175.079 175.510 0.069 0.000 0.979 199 N CA 0.371 53.431 53.050 0.017 0.000 0.930 199 N CB 1.508 39.997 38.487 0.004 0.000 1.152 199 N HN 0.962 nan 8.380 nan 0.000 0.505 200 S N 1.483 117.261 115.700 0.129 0.000 2.656 200 S HA 0.294 4.764 4.470 0.000 0.000 0.265 200 S C -2.853 171.890 174.600 0.237 0.000 1.110 200 S CA -0.839 57.449 58.200 0.146 0.000 0.821 200 S CB 1.485 64.761 63.200 0.128 0.000 1.099 200 S HN 0.114 nan 8.310 nan 0.000 0.471 201 P HA 0.329 nan 4.420 nan 0.000 0.236 201 P C 0.925 178.227 177.300 0.002 0.000 1.177 201 P CA 1.533 64.705 63.100 0.119 0.000 0.773 201 P CB -0.464 31.260 31.700 0.040 0.000 0.878 202 G N -1.164 107.530 108.800 -0.178 0.000 2.663 202 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 202 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 202 G C -0.817 173.840 174.900 -0.404 0.000 1.288 202 G CA -0.748 43.819 45.100 -0.888 0.000 0.836 202 G HN -0.009 nan 8.290 nan 0.000 0.584 203 V N 0.387 120.069 119.914 -0.388 0.000 2.572 203 V HA 0.330 4.450 4.120 0.000 0.000 0.291 203 V C 1.815 177.817 176.094 -0.153 0.000 1.039 203 V CA 0.585 62.758 62.300 -0.211 0.000 1.055 203 V CB 0.365 32.073 31.823 -0.191 0.000 0.969 203 V HN 2.086 nan 8.190 nan 0.000 0.482 204 c N 3.278 121.823 118.600 -0.090 0.000 4.356 204 c HA -0.143 4.427 4.570 0.000 0.000 0.296 204 c C 1.594 175.657 174.090 -0.045 0.000 1.424 204 c CA 0.298 56.611 56.329 -0.027 0.000 2.000 204 c CB -2.591 39.959 42.510 0.068 0.000 1.262 204 c HN 2.082 nan 8.230 nan 0.000 0.789 205 G N -0.525 108.229 108.800 -0.075 0.000 2.305 205 G HA2 -0.241 3.719 3.960 0.000 0.000 0.287 205 G HA3 -0.241 3.719 3.960 0.000 0.000 0.287 205 G C 0.495 175.359 174.900 -0.060 0.000 1.036 205 G CA 0.481 45.546 45.100 -0.058 0.000 0.887 205 G HN 1.092 nan 8.290 nan 0.000 0.505 206 L N -0.910 120.220 121.223 -0.154 0.000 2.083 206 L HA 0.079 4.419 4.340 0.000 0.000 0.209 206 L C 2.501 179.383 176.870 0.020 0.000 1.083 206 L CA 1.975 56.748 54.840 -0.112 0.000 0.752 206 L CB -0.561 41.371 42.059 -0.211 0.000 0.899 206 L HN 0.382 nan 8.230 nan 0.000 0.433 207 Y N -0.225 120.093 120.300 0.029 0.000 2.516 207 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 207 Y C 2.277 178.186 175.900 0.014 0.000 1.131 207 Y CA 0.023 58.133 58.100 0.017 0.000 1.281 207 Y CB -0.926 37.537 38.460 0.006 0.000 1.013 207 Y HN 0.211 nan 8.280 nan 0.000 0.554 208 K N 0.061 120.553 120.400 0.153 0.000 2.144 208 K HA -0.155 4.165 4.320 0.000 0.000 0.209 208 K C 0.589 177.250 176.600 0.101 0.000 1.047 208 K CA 1.660 58.010 56.287 0.105 0.000 0.927 208 K CB -0.149 32.394 32.500 0.072 0.000 0.716 208 K HN 0.117 nan 8.250 nan 0.000 0.454 209 S N 0.490 116.257 115.700 0.112 0.000 2.536 209 S HA 0.210 4.680 4.470 0.000 0.000 0.246 209 S C -1.517 173.163 174.600 0.134 0.000 1.077 209 S CA -0.733 57.551 58.200 0.140 0.000 1.091 209 S CB 1.001 64.342 63.200 0.235 0.000 1.148 209 S HN 0.113 nan 8.310 nan 0.000 0.447 210 S N 3.905 119.577 115.700 -0.047 0.000 2.500 210 S HA 0.834 5.304 4.470 0.000 0.000 0.301 210 S C -1.522 172.876 174.600 -0.337 0.000 1.092 210 S CA -0.584 57.598 58.200 -0.029 0.000 1.030 210 S CB 1.008 64.220 63.200 0.021 0.000 1.031 210 S HN 0.655 nan 8.310 nan 0.000 0.483 211 Y N 0.575 120.881 120.300 0.010 0.000 2.588 211 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 211 Y C -0.862 175.040 175.900 0.004 0.000 1.065 211 Y CA -1.208 56.841 58.100 -0.085 0.000 1.038 211 Y CB 1.578 39.937 38.460 -0.168 0.000 1.297 211 Y HN 0.813 nan 8.280 nan 0.000 0.467 212 Y N -0.290 120.075 120.300 0.109 0.000 2.513 212 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 212 Y C -3.437 172.486 175.900 0.037 0.000 1.055 212 Y CA -3.316 54.808 58.100 0.040 0.000 1.020 212 Y CB 1.462 39.917 38.460 -0.007 0.000 1.301 212 Y HN 0.233 nan 8.280 nan 0.000 0.453 213 P HA 0.223 nan 4.420 nan 0.000 0.277 213 P C -0.705 176.707 177.300 0.186 0.000 1.240 213 P CA -0.213 62.943 63.100 0.093 0.000 0.798 213 P CB 1.630 33.369 31.700 0.065 0.000 0.979 214 T N -0.960 113.671 114.554 0.128 0.000 2.786 214 T HA 0.520 4.870 4.350 0.000 0.000 0.283 214 T C -0.476 174.270 174.700 0.077 0.000 0.992 214 T CA -0.871 61.317 62.100 0.146 0.000 0.954 214 T CB 1.460 70.420 68.868 0.154 0.000 0.934 214 T HN 0.369 nan 8.240 nan 0.000 0.440 215 K N 3.686 124.121 120.400 0.059 0.000 2.207 215 K HA 0.356 4.676 4.320 0.000 0.000 0.255 215 K C 0.744 177.363 176.600 0.033 0.000 0.941 215 K CA -0.903 55.406 56.287 0.038 0.000 0.825 215 K CB 1.075 33.590 32.500 0.026 0.000 1.119 215 K HN 0.847 nan 8.250 nan 0.000 0.430 216 N N 0.000 118.716 118.700 0.027 0.000 1.763 216 N HA 0.000 4.740 4.740 0.000 0.000 0.220 216 N CA 0.000 53.064 53.050 0.023 0.000 0.885 216 N CB 0.000 38.498 38.487 0.019 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667