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_A 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 -0.052 120.167 120.200 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 57.440 56.400 0.039 0.000 0.826 3 E CB 0.141 29.836 29.700 -0.009 0.000 0.788 3 E HN 0.488 nan 8.360 nan 0.000 0.461 4 N N 0.267 118.849 118.700 -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 41.469 38.487 -0.208 0.000 1.551 4 N HN -0.211 nan 8.380 nan 0.000 0.475 5 V N 0.844 120.338 119.914 -0.701 0.000 2.789 5 V HA 0.490 4.610 4.120 0.000 0.000 0.311 5 V C -0.690 175.159 176.094 -0.409 0.000 1.073 5 V CA -0.625 61.317 62.300 -0.597 0.000 0.921 5 V CB 2.428 33.857 31.823 -0.657 0.000 1.009 5 V HN 0.665 nan 8.190 nan 0.000 0.426 6 D N 1.944 122.108 120.400 -0.394 0.000 2.362 6 D HA 0.169 4.809 4.640 0.000 0.000 0.232 6 D C -0.191 175.994 176.300 -0.191 0.000 1.329 6 D CA -0.395 53.490 54.000 -0.191 0.000 0.944 6 D CB 0.779 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 2.192 123.488 121.300 -0.005 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 0.064 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 -0.215 120.365 120.500 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 0.550 56.704 56.100 0.091 0.000 1.015 8 R CB -0.056 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 1.126 121.513 120.400 -0.022 0.000 1.985 9 K HA -0.078 4.242 4.320 0.000 0.000 0.210 9 K C 1.026 177.611 176.600 -0.024 0.000 1.047 9 K CA 1.087 57.345 56.287 -0.048 0.000 0.932 9 K CB 0.027 32.465 32.500 -0.103 0.000 0.716 9 K HN -0.039 nan 8.250 nan 0.000 0.439 10 K N 1.033 121.416 120.400 -0.028 0.000 2.914 10 K HA 0.025 4.345 4.320 0.000 0.000 0.246 10 K C 0.382 177.040 176.600 0.095 0.000 0.949 10 K CA 0.616 56.919 56.287 0.026 0.000 1.136 10 K CB -0.795 31.729 32.500 0.040 0.000 0.976 10 K HN 0.457 nan 8.250 nan 0.000 0.473 11 G N 1.318 110.165 108.800 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 -0.853 122.068 122.820 0.168 0.000 2.609 12 A HA 0.672 4.992 4.320 0.000 0.000 0.286 12 A C 0.344 178.020 177.584 0.153 0.000 1.138 12 A CA 0.530 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 1.219 121.224 119.914 0.150 0.000 2.709 13 V HA 0.448 4.568 4.120 0.000 0.000 0.308 13 V C 0.295 176.465 176.094 0.126 0.000 1.062 13 V CA -0.404 61.986 62.300 0.150 0.000 0.901 13 V CB 1.966 33.917 31.823 0.214 0.000 1.003 13 V HN 0.473 nan 8.190 nan 0.000 0.425 14 T N 3.277 117.894 114.554 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 60.725 62.100 0.089 0.000 0.972 14 T CB 0.819 69.724 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 1.421 121.392 119.914 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 -0.156 62.155 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 2.143 122.632 120.500 -0.019 0.000 2.939 17 R HA 0.552 4.892 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 1.438 120.386 119.070 -0.202 0.000 2.708 18 H HA 0.089 4.645 4.556 0.000 0.000 0.320 18 H C -0.020 175.097 175.328 -0.351 0.000 0.991 18 H CA -0.684 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 0.315 55.740 55.803 -0.631 0.000 0.934 19 Q CB 0.251 28.585 28.738 -0.674 0.000 0.988 19 Q HN 0.799 nan 8.270 nan 0.000 0.521 20 G N 1.882 110.306 108.800 -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 0.126 174.921 174.900 -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 -1.249 114.409 115.700 -0.069 0.000 3.324 21 S HA 0.454 4.925 4.470 0.000 0.000 0.229 21 S C 0.147 174.754 174.600 0.013 0.000 1.417 21 S CA 0.327 58.510 58.200 -0.028 0.000 1.211 21 S CB -0.091 63.097 63.200 -0.021 0.000 1.157 21 S HN 1.614 nan 8.310 nan 0.000 0.491 22 c N 1.288 119.914 118.600 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 55.964 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 3.730 112.617 108.800 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 0.443 45.653 45.100 0.183 0.000 1.812 23 G HN 1.155 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 2.105 176.647 174.600 -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 0.848 120.172 119.300 0.041 0.000 2.411 25 C HA -0.047 4.414 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 59.350 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 2.810 124.136 121.300 0.043 0.000 2.318 26 W HA -0.093 4.567 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 1.665 59.008 57.345 -0.003 0.000 1.266 26 W CB -1.726 27.719 29.460 -0.025 0.000 1.150 26 W HN 0.475 nan 8.180 nan 0.000 0.496 27 A N 1.171 123.364 122.820 -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 1.925 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 0.369 120.071 119.950 -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 2.322 176.916 174.600 -0.010 0.000 1.038 29 S CA 1.557 59.760 58.200 0.005 0.000 1.051 29 S CB -0.807 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 1.142 123.946 122.820 -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 2.199 54.221 52.037 -0.025 0.000 0.629 30 A CB -1.502 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 -0.013 119.843 119.914 -0.097 0.000 2.277 31 V HA -0.389 3.731 4.120 0.000 0.000 0.255 31 V C 3.009 179.071 176.094 -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 3.129 55.161 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 -1.316 113.232 114.554 -0.010 0.000 2.760 33 T HA -0.215 4.135 4.350 0.000 0.000 0.269 33 T C 1.736 176.420 174.700 -0.027 0.000 1.047 33 T CA 2.241 64.330 62.100 -0.018 0.000 1.139 33 T CB -1.267 67.612 68.868 0.017 0.000 0.855 33 T HN 0.950 nan 8.240 nan 0.000 0.471 34 V N 0.615 120.522 119.914 -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 1.628 63.925 62.300 -0.006 0.000 1.045 34 V CB -0.812 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 0.890 121.083 120.200 -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 1.668 58.066 56.400 -0.002 0.000 0.810 35 E CB -0.644 29.059 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 0.498 45.549 45.100 -0.082 0.000 0.794 36 G HN 0.184 nan 8.290 nan 0.000 0.542 37 I N 1.837 122.327 120.570 -0.134 0.000 2.399 37 I HA -0.206 3.964 4.170 0.000 0.000 0.254 37 I C 2.188 178.273 176.117 -0.053 0.000 1.146 37 I CA 1.480 62.710 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 0.344 nan 8.210 nan 0.000 0.432 38 N N 0.789 119.472 118.700 -0.027 0.000 2.062 38 N HA -0.288 4.452 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 1.879 54.927 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 0.277 nan 8.380 nan 0.000 0.424 39 K N 0.984 121.392 120.400 0.014 0.000 2.103 39 K HA -0.058 4.262 4.320 0.000 0.000 0.207 39 K C 1.699 178.330 176.600 0.051 0.000 1.048 39 K CA 1.529 57.839 56.287 0.038 0.000 0.930 39 K CB -0.638 31.897 32.500 0.057 0.000 0.716 39 K HN 0.446 nan 8.250 nan 0.000 0.444 40 I N 0.219 120.809 120.570 0.034 0.000 2.423 40 I HA -0.269 3.901 4.170 0.000 0.000 0.254 40 I C 2.144 178.289 176.117 0.048 0.000 1.151 40 I CA 0.905 62.240 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 -0.236 120.280 120.500 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 57.453 56.100 0.026 0.000 1.040 41 R CB -1.329 28.982 30.300 0.017 0.000 0.915 41 R HN 0.080 nan 8.270 nan 0.000 0.465 42 T N 0.460 115.029 114.554 0.024 0.000 3.077 42 T HA -0.031 4.319 4.350 0.000 0.000 0.269 42 T C 1.030 175.747 174.700 0.029 0.000 1.146 42 T CA 1.231 63.345 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 1.237 110.060 108.800 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 0.055 174.978 174.900 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 -0.754 175.867 176.600 0.035 0.000 0.932 44 K CA -0.944 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 3.808 125.054 121.223 0.038 0.000 2.296 45 L HA 0.642 4.982 4.340 0.000 0.000 0.286 45 L C -1.148 175.743 176.870 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 0.342 nan 8.230 nan 0.000 0.421 46 V N 4.053 123.984 119.914 0.030 0.000 3.007 46 V HA 0.397 4.517 4.120 0.000 0.000 0.311 46 V C -0.691 175.418 176.094 0.026 0.000 1.120 46 V CA -0.579 61.737 62.300 0.027 0.000 0.980 46 V CB 2.549 34.386 31.823 0.023 0.000 1.033 46 V HN 0.882 nan 8.190 nan 0.000 0.429 47 E N 4.220 124.436 120.200 0.027 0.000 2.003 47 E HA 0.375 4.725 4.350 0.000 0.000 0.279 47 E C -0.751 175.862 176.600 0.021 0.000 1.132 47 E CA -0.018 56.396 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 1.785 123.012 121.223 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 54.237 54.840 0.004 0.000 0.804 48 L CB 1.413 43.471 42.059 -0.002 0.000 1.150 48 L HN 0.333 nan 8.230 nan 0.000 0.457 49 S N 0.257 115.942 115.700 -0.025 0.000 2.430 49 S HA 0.144 4.614 4.470 0.000 0.000 0.289 49 S C 0.666 175.123 174.600 -0.238 0.000 1.143 49 S CA -0.552 57.586 58.200 -0.103 0.000 1.067 49 S CB 0.791 63.975 63.200 -0.027 0.000 0.964 49 S HN 0.640 nan 8.310 nan 0.000 0.485 50 E N 2.994 122.976 120.200 -0.363 0.000 2.152 50 E HA -0.093 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 56.764 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 1.082 120.622 119.800 -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 -0.869 0.000 2.031 52 E HA -0.195 4.155 4.350 0.000 0.000 0.193 52 E C 1.933 178.335 176.600 -0.332 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 -0.071 0.000 0.752 52 E HN 0.454 nan 8.360 nan 0.000 0.447 53 L N 0.480 121.475 121.223 -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 55.749 54.840 -0.359 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 -0.289 119.507 119.914 -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 2.223 64.530 62.300 0.012 0.000 1.036 54 V CB -0.204 31.562 31.823 -0.095 0.000 0.664 54 V HN 0.433 nan 8.190 nan 0.000 0.453 55 D N -0.421 119.951 120.400 -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 1.158 55.175 54.000 0.027 0.000 0.846 55 D CB -0.235 40.610 40.800 0.075 0.000 0.962 55 D HN 0.580 nan 8.370 nan 0.000 0.490 56 c N -0.156 118.470 118.600 0.043 0.000 2.711 56 c HA 0.442 5.012 4.570 0.000 0.000 0.410 56 c C 0.604 174.716 174.090 0.037 0.000 1.553 56 c CA -1.006 55.381 56.329 0.096 0.000 1.759 56 c CB 1.451 44.070 42.510 0.182 0.000 2.077 56 c HN 0.280 nan 8.230 nan 0.000 0.483 57 E N 0.368 120.649 120.200 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 -0.552 29.125 29.700 -0.039 0.000 1.142 57 E HN 0.674 nan 8.360 nan 0.000 0.367 58 R N 0.484 121.035 120.500 0.085 0.000 2.325 58 R HA 0.012 4.352 4.340 0.000 0.000 0.214 58 R C 1.885 178.207 176.300 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 0.398 176.763 176.300 0.108 0.000 1.088 59 R CA 0.840 56.920 56.100 -0.034 0.000 0.984 59 R CB 0.302 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 0.205 115.903 115.700 -0.003 0.000 2.608 60 S HA 0.231 4.701 4.470 0.000 0.000 0.291 60 S C -0.697 173.819 174.600 -0.140 0.000 1.146 60 S CA -0.964 57.058 58.200 -0.297 0.000 1.043 60 S CB 1.131 63.806 63.200 -0.874 0.000 1.037 60 S HN 0.280 nan 8.310 nan 0.000 0.520 61 H N 1.442 120.357 119.070 -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 -1.136 28.592 29.762 -0.056 0.000 1.670 61 H HN 1.035 nan 8.280 nan 0.000 0.539 62 G N 0.710 109.654 108.800 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 0.937 46.263 45.100 0.375 0.000 0.990 62 G HN 0.614 nan 8.290 nan 0.000 0.537 63 c N 0.594 119.337 118.600 0.239 0.000 2.422 63 c HA 0.047 4.617 4.570 0.000 0.000 0.286 63 c C 2.731 176.930 174.090 0.183 0.000 1.412 63 c CA 1.566 58.016 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 0.648 nan 8.230 nan 0.000 0.533 64 K N 0.334 120.829 120.400 0.158 0.000 2.486 64 K HA 0.316 4.636 4.320 0.000 0.000 0.194 64 K C 0.962 177.594 176.600 0.053 0.000 1.033 64 K CA 0.625 56.978 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 -0.858 107.982 108.800 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 -0.670 173.876 174.900 -0.589 0.000 1.337 65 G CA -0.850 44.207 45.100 -0.072 0.000 0.993 65 G HN 0.293 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 -0.592 0.000 1.299 66 G CA -0.176 44.055 45.100 -1.448 0.000 0.798 66 G HN 1.791 nan 8.290 nan 0.000 0.490 67 Y N 1.675 121.577 120.300 -0.663 0.000 2.332 67 Y HA 0.503 5.053 4.550 0.000 0.000 0.325 67 Y C -1.874 173.882 175.900 -0.239 0.000 1.054 67 Y CA -2.487 55.349 58.100 -0.441 0.000 1.119 67 Y CB 2.724 40.750 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 64.812 63.100 -0.278 0.000 0.868 68 P CB -0.348 31.229 31.700 -0.205 0.000 0.788 69 P HA -0.170 nan 4.420 nan 0.000 0.216 69 P C 1.692 178.858 177.300 -0.222 0.000 1.153 69 P CA 1.364 64.006 63.100 -0.763 0.000 0.858 69 P CB -0.679 30.300 31.700 -1.201 0.000 0.789 70 Y N -0.136 120.024 120.300 -0.234 0.000 2.165 70 Y HA -0.132 4.418 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 36.649 38.460 0.042 0.000 0.978 70 Y HN -0.082 nan 8.280 nan 0.000 0.513 71 A N 0.142 123.083 122.820 0.202 0.000 1.877 71 A HA -0.151 4.169 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 1.606 53.763 52.037 0.200 0.000 0.620 71 A CB -1.097 18.039 19.000 0.226 0.000 0.822 71 A HN 0.429 nan 8.150 nan 0.000 0.443 72 L N -0.676 120.592 121.223 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 -0.290 4.060 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 1.425 57.880 56.400 0.090 0.000 0.818 73 E CB -0.242 29.513 29.700 0.092 0.000 0.741 73 E HN 0.492 nan 8.360 nan 0.000 0.477 74 Y N 1.213 121.542 120.300 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 0.064 120.132 119.914 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 1.356 63.760 62.300 0.174 0.000 1.040 75 V CB -1.665 30.256 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 2.518 54.563 52.037 0.013 0.000 0.636 76 A CB -0.467 18.542 19.000 0.016 0.000 0.815 76 A HN 0.510 nan 8.150 nan 0.000 0.449 77 K N -1.685 118.679 120.400 -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 1.275 57.498 56.287 -0.105 0.000 0.979 77 K CB 0.067 32.490 32.500 -0.129 0.000 0.773 77 K HN 0.515 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 -0.069 175.420 175.510 -0.036 0.000 1.264 78 N CA 0.469 53.392 53.050 -0.212 0.000 0.897 78 N CB 1.729 39.900 38.487 -0.527 0.000 1.092 78 N HN 0.289 nan 8.380 nan 0.000 0.516 79 G N 1.210 110.021 108.800 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 -0.749 174.276 174.900 0.207 0.000 1.269 79 G CA 0.112 45.266 45.100 0.091 0.000 0.919 79 G HN 0.461 nan 8.290 nan 0.000 0.574 80 I N -1.449 119.263 120.570 0.235 0.000 2.746 80 I HA 0.631 4.801 4.170 0.000 0.000 0.290 80 I C -0.431 175.889 176.117 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 39.513 38.000 0.198 0.000 1.426 80 I HN 0.921 nan 8.210 nan 0.000 0.460 81 H N 5.146 124.288 119.070 0.120 0.000 2.523 81 H HA 0.598 5.154 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 -0.628 55.481 56.048 0.103 0.000 1.499 81 H CB 0.532 30.375 29.762 0.134 0.000 1.742 81 H HN 0.399 nan 8.280 nan 0.000 0.750 82 L N 1.575 122.924 121.223 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 55.137 54.840 0.121 0.000 0.813 82 L CB 0.971 43.079 42.059 0.082 0.000 1.157 82 L HN 0.713 nan 8.230 nan 0.000 0.436 83 R N 1.868 122.412 120.500 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 2.213 58.345 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 0.838 nan 8.270 nan 0.000 0.439 84 S N 0.216 115.959 115.700 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 0.800 59.042 58.200 0.071 0.000 0.974 84 S CB -0.018 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 0.085 120.550 120.400 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 2.869 123.190 120.300 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 53.967 58.100 0.005 0.000 1.258 86 Y CB 0.333 38.783 38.460 -0.018 0.000 1.106 86 Y HN -0.045 nan 8.280 nan 0.000 0.545 87 P HA 0.040 nan 4.420 nan 0.000 0.273 87 P C -1.113 176.208 177.300 0.036 0.000 1.250 87 P CA -0.024 63.133 63.100 0.094 0.000 0.793 87 P CB 0.837 32.594 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 1.028 176.902 175.900 -0.045 0.000 1.083 88 Y CA 0.387 58.420 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 4.832 124.883 120.400 -0.583 0.000 2.447 89 K HA 0.335 4.655 4.320 0.000 0.000 0.205 89 K C 0.615 176.945 176.600 -0.450 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 1.262 123.551 122.820 -0.885 0.000 3.172 90 A HA -0.277 4.043 4.320 0.000 0.000 0.263 90 A C -0.251 177.201 177.584 -0.220 0.000 1.215 90 A CA 1.850 53.648 52.037 -0.398 0.000 1.065 90 A CB -1.625 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 -0.248 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 0.396 nan 8.250 nan 0.000 0.422 92 Q N 0.814 120.582 119.800 -0.053 0.000 2.332 92 Q HA 0.469 4.809 4.340 0.000 0.000 0.263 92 Q C -0.409 175.582 176.000 -0.015 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 -1.024 173.903 174.900 0.046 0.000 1.386 93 G CA -0.683 44.430 45.100 0.022 0.000 0.959 93 G HN 0.668 nan 8.290 nan 0.000 0.522 94 T N -1.887 112.694 114.554 0.045 0.000 2.919 94 T HA 0.196 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 4.555 123.203 118.600 0.080 0.000 2.793 95 c HA 0.107 4.677 4.570 0.000 0.000 0.388 95 c C 1.671 175.784 174.090 0.039 0.000 1.254 95 c CA -0.535 55.862 56.329 0.113 0.000 1.326 95 c CB -2.203 40.372 42.510 0.108 0.000 2.065 95 c HN 0.910 nan 8.230 nan 0.000 0.597 96 R N 3.486 123.974 120.500 -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 -0.439 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 1.444 124.091 122.820 -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 1.593 53.432 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 -0.409 119.904 120.400 -0.145 0.000 2.025 98 K HA -0.082 4.238 4.320 0.000 0.000 0.207 98 K C 1.674 178.235 176.600 -0.065 0.000 1.049 98 K CA 1.489 57.737 56.287 -0.065 0.000 0.933 98 K CB -0.639 31.840 32.500 -0.035 0.000 0.714 98 K HN 0.609 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 -0.287 175.656 176.000 -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 28.959 28.738 -0.082 0.000 1.017 99 Q HN -0.093 nan 8.270 nan 0.000 0.490 100 V N 0.091 119.940 119.914 -0.108 0.000 2.487 100 V HA 0.747 4.867 4.120 0.000 0.000 0.298 100 V C 0.404 176.550 176.094 0.087 0.000 1.028 100 V CA -0.678 61.580 62.300 -0.070 0.000 0.860 100 V CB 1.483 33.161 31.823 -0.242 0.000 0.991 100 V HN 0.349 nan 8.190 nan 0.000 0.427 101 G N 3.639 112.478 108.800 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 45.210 45.100 0.062 0.000 1.039 101 G HN 1.949 nan 8.290 nan 0.000 0.509 102 G N -1.531 107.271 108.800 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 -2.638 172.202 174.900 -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 0.044 177.232 177.300 -0.186 0.000 1.244 103 P CA -0.155 62.879 63.100 -0.110 0.000 0.793 103 P CB 0.455 32.122 31.700 -0.054 0.000 0.984 104 I N -2.296 118.167 120.570 -0.178 0.000 2.533 104 I HA 0.446 4.616 4.170 0.000 0.000 0.290 104 I C -0.932 175.154 176.117 -0.052 0.000 1.056 104 I CA -0.887 60.310 61.300 -0.172 0.000 1.057 104 I CB 1.650 39.487 38.000 -0.271 0.000 1.240 104 I HN -0.076 nan 8.210 nan 0.000 0.423 105 V N 5.704 125.616 119.914 -0.004 0.000 2.686 105 V HA 0.395 4.515 4.120 0.000 0.000 0.295 105 V C 0.449 176.559 176.094 0.026 0.000 1.055 105 V CA -0.297 62.011 62.300 0.013 0.000 1.050 105 V CB 1.080 32.917 31.823 0.024 0.000 0.984 105 V HN 0.823 nan 8.190 nan 0.000 0.482 106 K N 1.469 121.881 120.400 0.019 0.000 2.295 106 K HA 0.749 5.069 4.320 0.000 0.000 0.239 106 K C -0.652 175.963 176.600 0.026 0.000 0.991 106 K CA -0.459 55.842 56.287 0.023 0.000 0.845 106 K CB 2.142 34.649 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 0.448 175.064 174.600 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 0.878 109.691 108.800 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 0.083 176.050 176.094 -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 2.699 nan 8.190 nan 0.000 0.434 111 G N 2.503 110.938 108.800 -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 -1.001 173.394 174.900 -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 2.031 122.319 120.500 -0.354 0.000 2.229 112 R HA 0.498 4.838 4.340 0.000 0.000 0.328 112 R C -0.073 176.080 176.300 -0.245 0.000 1.009 112 R CA -0.504 55.349 56.100 -0.411 0.000 0.864 112 R CB 1.389 31.573 30.300 -0.194 0.000 1.085 112 R HN 0.485 nan 8.270 nan 0.000 0.453 113 V N 3.097 122.860 119.914 -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 -0.777 61.485 62.300 -0.062 0.000 0.987 113 V CB 1.534 33.378 31.823 0.034 0.000 1.006 113 V HN 0.860 nan 8.190 nan 0.000 0.472 114 Q N 6.270 126.032 119.800 -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 -0.653 55.114 55.803 -0.059 0.000 0.940 114 Q CB 0.396 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 0.056 nan 4.420 nan 0.000 0.272 115 P C -0.719 176.580 177.300 -0.001 0.000 1.240 115 P CA -0.088 63.004 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 37.093 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 39.951 38.487 -0.168 0.000 1.551 117 N HN 0.217 nan 8.380 nan 0.000 0.487 118 E N 3.058 122.837 120.200 -0.703 0.000 2.031 118 E HA -0.103 4.247 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 1.560 57.520 56.400 -0.733 0.000 0.800 118 E CB -0.557 28.869 29.700 -0.457 0.000 0.752 118 E HN 0.674 nan 8.360 nan 0.000 0.447 119 G N 1.194 109.833 108.800 -0.268 0.000 2.529 119 G HA2 -0.422 3.539 3.960 0.000 0.000 0.219 119 G HA3 -0.422 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 1.461 46.443 45.100 -0.197 0.000 0.773 119 G HN 0.388 nan 8.290 nan 0.000 0.573 120 N N -0.057 118.543 118.700 -0.167 0.000 2.061 120 N HA -0.139 4.601 4.740 0.000 0.000 0.193 120 N C 1.951 177.392 175.510 -0.115 0.000 1.030 120 N CA 1.278 54.255 53.050 -0.122 0.000 0.856 120 N CB -0.237 38.184 38.487 -0.110 0.000 1.023 120 N HN 0.266 nan 8.380 nan 0.000 0.424 121 L N 0.980 122.111 121.223 -0.153 0.000 1.988 121 L HA -0.020 4.320 4.340 0.000 0.000 0.207 121 L C 1.779 178.597 176.870 -0.087 0.000 1.071 121 L CA 1.379 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 -0.037 121.079 121.223 -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 2.309 56.974 54.840 -0.292 0.000 0.773 122 L CB -0.976 40.763 42.059 -0.534 0.000 0.892 122 L HN 0.415 nan 8.230 nan 0.000 0.436 123 N N -0.596 118.035 118.700 -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 1.258 54.281 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 1.188 123.976 122.820 -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 1.088 53.059 52.037 -0.109 0.000 0.617 124 A CB -0.829 18.117 19.000 -0.090 0.000 0.827 124 A HN 0.211 nan 8.150 nan 0.000 0.443 125 I N 0.070 120.682 120.570 0.070 0.000 2.194 125 I HA -0.359 3.811 4.170 0.000 0.000 0.246 125 I C 2.928 179.263 176.117 0.364 0.000 1.093 125 I CA 1.186 62.609 61.300 0.205 0.000 1.355 125 I CB -0.475 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 0.435 123.459 122.820 0.340 0.000 1.986 126 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 1.171 126 A CA 1.945 54.208 52.037 0.377 0.000 0.640 126 A CB -0.391 18.760 19.000 0.252 0.000 0.811 126 A HN 0.232 nan 8.150 nan 0.000 0.451 127 K N -0.972 119.558 120.400 0.216 0.000 2.243 127 K HA 0.048 4.368 4.320 0.000 0.000 0.201 127 K C 0.685 177.288 176.600 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 -2.406 117.260 119.800 -0.223 0.000 2.943 128 Q HA 0.264 4.604 4.340 0.000 0.000 0.305 128 Q C -2.970 172.673 176.000 -0.596 0.000 0.873 128 Q CA -1.680 53.610 55.803 -0.855 0.000 0.773 128 Q CB 1.196 29.607 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 -0.587 176.668 177.300 -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 2.890 122.819 119.914 0.025 0.000 2.532 130 V HA 0.314 4.434 4.120 0.000 0.000 0.295 130 V C 0.936 177.090 176.094 0.099 0.000 1.041 130 V CA -0.455 61.903 62.300 0.097 0.000 0.926 130 V CB 1.525 33.417 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 64.547 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 2.400 122.363 119.914 0.081 0.000 2.994 133 V HA 1.015 5.135 4.120 0.000 0.000 0.318 133 V C -0.703 175.408 176.094 0.029 0.000 1.085 133 V CA -0.260 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 1.483 nan 8.190 nan 0.000 0.447 134 V N 1.128 121.038 119.914 -0.007 0.000 3.264 134 V HA 0.487 4.607 4.120 0.000 0.000 0.294 134 V C -0.966 175.067 176.094 -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 1.814 121.945 120.200 -0.114 0.000 1.924 135 E HA 0.264 4.614 4.350 0.000 0.000 0.261 135 E C 0.696 177.065 176.600 -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 3.416 118.778 115.700 -0.564 0.000 2.603 136 S HA -0.072 4.398 4.470 0.000 0.000 0.220 136 S C 1.477 175.830 174.600 -0.412 0.000 0.967 136 S CA -0.005 57.557 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 0.544 56.812 56.287 -0.031 0.000 0.962 137 K CB -0.905 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 1.710 110.553 108.800 0.072 0.000 2.562 138 G HA2 -0.124 3.837 3.960 0.000 0.000 0.233 138 G HA3 -0.124 3.837 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 -0.317 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 1.089 57.278 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 0.885 178.232 177.300 0.080 0.000 1.163 140 P CA 1.231 64.426 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 0.372 120.307 119.950 -0.025 0.000 2.120 141 F HA -0.266 4.261 4.527 0.000 0.000 0.300 141 F C 2.587 178.588 175.800 0.336 0.000 1.095 141 F CA 1.813 59.830 58.000 0.030 0.000 1.249 141 F CB -0.766 38.332 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 1.480 177.689 176.000 0.347 0.000 0.984 142 Q CA 1.870 57.891 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 0.974 122.311 121.223 0.191 0.000 2.728 143 L HA 0.200 4.540 4.340 0.000 0.000 0.235 143 L C 0.020 176.858 176.870 -0.053 0.000 1.197 143 L CA -0.711 54.170 54.840 0.068 0.000 0.992 143 L CB -0.232 41.845 42.059 0.029 0.000 1.263 143 L HN 0.201 nan 8.230 nan 0.000 0.484 144 Y N 1.137 121.285 120.300 -0.253 0.000 2.610 144 Y HA -0.040 4.510 4.550 0.000 0.000 0.332 144 Y C 1.164 176.693 175.900 -0.619 0.000 1.201 144 Y CA 0.559 58.345 58.100 -0.523 0.000 1.465 144 Y CB 0.778 38.760 38.460 -0.796 0.000 1.283 144 Y HN -0.051 nan 8.280 nan 0.000 0.563 145 K N 3.169 122.866 120.400 -1.171 0.000 2.362 145 K HA 0.467 4.787 4.320 0.000 0.000 0.203 145 K C -0.106 175.757 176.600 -1.228 0.000 1.198 145 K CA 0.788 56.489 56.287 -0.977 0.000 0.908 145 K CB 0.636 32.824 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 -1.213 107.548 108.800 -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 1.062 121.684 120.570 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 38.347 38.000 0.071 0.000 1.418 148 I HN 0.430 nan 8.210 nan 0.000 0.481 149 F N 7.167 127.117 119.950 -0.000 0.000 2.506 149 F HA 0.118 4.646 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 -0.662 57.328 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 4.852 124.838 120.200 -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 -0.291 55.884 56.400 -0.376 0.000 1.278 150 E CB -0.214 29.413 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 -2.717 172.145 174.900 -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 0.176 177.567 177.300 0.152 0.000 1.227 152 P CA 0.675 63.817 63.100 0.070 0.000 0.781 152 P CB 0.885 32.638 31.700 0.088 0.000 0.906 153 c N 0.055 118.698 118.600 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 -0.527 55.868 56.329 0.110 0.000 1.227 153 c CB 1.308 43.931 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 0.680 175.579 174.900 -0.002 0.000 1.349 154 G CA 0.263 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 -2.524 112.026 114.554 -0.007 0.000 3.145 155 T HA 0.241 4.591 4.350 0.000 0.000 0.255 155 T C 0.562 175.257 174.700 -0.008 0.000 1.039 155 T CA -0.167 61.926 62.100 -0.011 0.000 0.928 155 T CB -0.048 68.815 68.868 -0.009 0.000 1.029 155 T HN 0.308 nan 8.240 nan 0.000 0.554 156 K N 3.199 123.594 120.400 -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 0.274 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 -0.188 119.716 119.914 -0.017 0.000 2.673 157 V HA 0.023 4.143 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 0.201 62.487 62.300 -0.025 0.000 1.126 157 V CB 0.798 32.619 31.823 -0.004 0.000 0.934 157 V HN 0.749 nan 8.190 nan 0.000 0.487 158 D N 1.813 122.188 120.400 -0.041 0.000 2.539 158 D HA 0.472 5.112 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 54.515 54.000 -0.025 0.000 0.810 158 D CB 0.497 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 -1.635 173.249 174.900 -0.026 0.000 1.421 159 G CA -0.840 44.239 45.100 -0.036 0.000 0.870 159 G HN 0.306 nan 8.290 nan 0.000 0.492 160 A N 0.096 122.910 122.820 -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 -0.306 51.734 52.037 0.005 0.000 0.840 160 A CB 1.028 20.071 19.000 0.071 0.000 1.179 160 A HN 2.098 nan 8.150 nan 0.000 0.504 161 V N -0.379 119.509 119.914 -0.044 0.000 3.158 161 V HA 0.884 5.004 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 -0.727 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 0.951 69.828 68.868 0.015 0.000 0.950 162 T HN 1.324 nan 8.240 nan 0.000 0.450 163 A N 2.753 125.644 122.820 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 -0.169 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 0.410 62.909 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 1.539 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 0.956 nan 8.290 nan 0.000 0.536 166 Y N -2.177 118.147 120.300 0.040 0.000 2.670 166 Y HA 0.914 5.464 4.550 0.000 0.000 0.334 166 Y C 0.232 175.923 175.900 -0.347 0.000 1.185 166 Y CA -0.671 57.348 58.100 -0.134 0.000 1.053 166 Y CB 1.318 39.724 38.460 -0.090 0.000 1.298 166 Y HN 1.808 nan 8.280 nan 0.000 0.459 167 G N 0.717 109.138 108.800 -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 -2.313 172.184 174.900 -0.672 0.000 1.260 167 G CA -1.159 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 -0.550 55.727 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 0.409 nan 8.250 nan 0.000 0.432 169 S N 2.024 117.858 115.700 0.224 0.000 2.150 169 S HA 0.360 4.830 4.470 0.000 0.000 0.171 169 S C -0.553 174.107 174.600 0.100 0.000 1.620 169 S CA 0.144 58.444 58.200 0.167 0.000 1.190 169 S CB 0.652 63.954 63.200 0.170 0.000 1.102 169 S HN 0.930 nan 8.310 nan 0.000 0.464 170 G N 1.653 110.495 108.800 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 0.366 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 1.413 110.241 108.800 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 45.678 45.100 0.043 0.000 0.958 171 G HN 1.052 nan 8.290 nan 0.000 0.567 172 K N 1.809 122.256 120.400 0.078 0.000 2.201 172 K HA 0.535 4.855 4.320 0.000 0.000 0.278 172 K C 0.442 177.129 176.600 0.145 0.000 1.027 172 K CA 0.242 56.590 56.287 0.103 0.000 0.909 172 K CB 1.493 34.058 32.500 0.109 0.000 1.062 172 K HN 0.466 nan 8.250 nan 0.000 0.465 173 G N 2.175 111.048 108.800 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 -0.352 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 -0.899 119.473 120.300 0.121 0.000 2.670 174 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 174 Y C -1.235 174.775 175.900 0.183 0.000 1.185 174 Y CA -1.971 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 3.219 124.053 120.570 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 -0.784 60.747 61.300 0.384 0.000 1.113 175 I CB 1.653 39.824 38.000 0.286 0.000 1.289 175 I HN 0.721 nan 8.210 nan 0.000 0.436 176 L N 7.542 129.031 121.223 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 0.787 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 0.210 0.000 1.107 177 I CB 1.519 39.596 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 55.605 56.287 -0.531 0.000 0.868 178 K CB 1.157 33.394 32.500 -0.438 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 -0.716 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 0.479 115.793 115.700 -0.643 0.000 2.537 180 S HA 0.207 4.677 4.470 0.000 0.000 0.246 180 S C -0.178 174.262 174.600 -0.268 0.000 1.036 180 S CA -0.470 57.387 58.200 -0.572 0.000 1.041 180 S CB -0.255 62.449 63.200 -0.827 0.000 0.799 180 S HN 0.537 nan 8.310 nan 0.000 0.456 181 W N 2.298 123.437 121.300 -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 -0.589 56.627 57.345 -0.215 0.000 2.025 181 W CB -0.829 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 0.698 109.485 108.800 -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 0.108 45.162 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 2.106 176.858 174.700 0.085 0.000 1.079 183 T CA 1.351 63.505 62.100 0.091 0.000 1.013 183 T CB 0.529 69.442 68.868 0.074 0.000 0.975 183 T HN 1.894 nan 8.240 nan 0.000 0.518 184 A N 0.169 123.028 122.820 0.065 0.000 2.238 184 A HA 0.380 4.700 4.320 0.000 0.000 0.208 184 A C 0.352 178.003 177.584 0.111 0.000 1.177 184 A CA -0.538 51.530 52.037 0.051 0.000 0.804 184 A CB -0.520 18.487 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 0.498 57.879 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 3.369 111.637 108.800 -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 -0.370 174.332 174.900 -0.331 0.000 1.277 186 G CA 0.184 44.806 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 0.372 4.722 4.350 0.000 0.000 0.263 187 E C 0.267 176.926 176.600 0.099 0.000 1.137 187 E CA -0.034 56.340 56.400 -0.043 0.000 1.007 187 E CB -0.004 29.684 29.700 -0.020 0.000 1.117 187 E HN 0.499 nan 8.360 nan 0.000 0.438 188 K N 1.129 121.573 120.400 0.072 0.000 3.077 188 K HA -0.295 4.025 4.320 0.000 0.000 0.264 188 K C 0.737 177.507 176.600 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 -1.761 107.210 108.800 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 -0.126 174.933 174.900 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 -0.062 120.361 120.300 0.206 0.000 2.519 190 Y HA 0.831 5.381 4.550 0.000 0.000 0.324 190 Y C 0.584 176.593 175.900 0.183 0.000 1.214 190 Y CA -0.848 57.365 58.100 0.189 0.000 1.260 190 Y CB 1.426 39.948 38.460 0.103 0.000 1.311 190 Y HN 0.321 nan 8.280 nan 0.000 0.505 191 I N 0.650 121.391 120.570 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 1.740 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 0.635 4.975 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 1.589 31.682 30.300 -0.345 0.000 1.154 192 R HN 0.517 nan 8.270 nan 0.000 0.458 193 I N 2.158 122.811 120.570 0.139 0.000 2.460 193 I HA 0.274 4.444 4.170 0.000 0.000 0.298 193 I C 0.493 176.704 176.117 0.156 0.000 0.989 193 I CA -0.960 60.419 61.300 0.131 0.000 1.173 193 I CB 1.617 39.693 38.000 0.126 0.000 1.338 193 I HN 0.365 nan 8.210 nan 0.000 0.456 194 K N 5.160 125.610 120.400 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 -0.129 56.210 56.287 0.087 0.000 0.974 194 K CB 0.602 33.111 32.500 0.014 0.000 0.913 194 K HN 0.548 nan 8.250 nan 0.000 0.493 195 R N 1.866 122.436 120.500 0.116 0.000 2.229 195 R HA 0.250 4.590 4.340 0.000 0.000 0.328 195 R C -0.681 175.700 176.300 0.136 0.000 1.009 195 R CA -0.530 55.660 56.100 0.150 0.000 0.864 195 R CB 1.592 31.979 30.300 0.145 0.000 1.085 195 R HN 0.595 nan 8.270 nan 0.000 0.453 196 A N 5.897 128.830 122.820 0.190 0.000 2.320 196 A HA 0.443 4.763 4.320 0.000 0.000 0.287 196 A C -2.216 175.530 177.584 0.269 0.000 1.181 196 A CA -1.720 50.429 52.037 0.188 0.000 0.831 196 A CB 0.437 19.508 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 1.328 178.644 177.300 0.027 0.000 1.216 197 P CA 1.279 64.414 63.100 0.058 0.000 0.776 197 P CB 1.055 32.775 31.700 0.033 0.000 0.881 198 G N 4.152 112.925 108.800 -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 45.549 45.100 -0.073 0.000 1.042 198 G HN 0.663 nan 8.290 nan 0.000 0.644 199 N N 1.035 119.733 118.700 -0.004 0.000 2.518 199 N HA 0.544 5.284 4.740 0.000 0.000 0.254 199 N C -0.473 175.078 175.510 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 39.998 38.487 0.004 0.000 1.152 199 N HN 0.962 nan 8.380 nan 0.000 0.505 200 S N 1.483 117.260 115.700 0.129 0.000 2.656 200 S HA 0.293 4.763 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 57.448 58.200 0.146 0.000 0.821 200 S CB 1.484 64.760 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 0.003 0.000 1.177 201 P CA 1.535 64.706 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 -1.165 107.528 108.800 -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 0.388 120.069 119.914 -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 3.278 121.824 118.600 -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 56.610 56.329 -0.027 0.000 2.000 204 c CB -2.591 39.960 42.510 0.068 0.000 1.262 204 c HN 2.082 nan 8.230 nan 0.000 0.789 205 G N -0.524 108.231 108.800 -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 1.093 nan 8.290 nan 0.000 0.505 206 L N -0.911 120.220 121.223 -0.154 0.000 2.083 206 L HA 0.079 4.419 4.340 0.000 0.000 0.209 206 L C 2.500 179.382 176.870 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 -0.225 120.092 120.300 0.029 0.000 2.516 207 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 207 Y C 2.277 178.185 175.900 0.014 0.000 1.131 207 Y CA 0.021 58.131 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 0.062 120.553 120.400 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 1.000 64.341 63.200 0.235 0.000 1.148 209 S HN 0.113 nan 8.310 nan 0.000 0.447 210 S N 3.904 119.576 115.700 -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 64.221 63.200 0.021 0.000 1.031 210 S HN 0.655 nan 8.310 nan 0.000 0.483 211 Y N 0.574 120.880 120.300 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 -0.292 120.074 120.300 0.110 0.000 2.513 212 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 212 Y C -3.437 172.485 175.900 0.037 0.000 1.055 212 Y CA -3.316 54.808 58.100 0.040 0.000 1.020 212 Y CB 1.461 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 -0.962 113.669 114.554 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 1.459 70.419 68.868 0.154 0.000 0.934 214 T HN 0.369 nan 8.240 nan 0.000 0.440 215 K N 3.687 124.122 120.400 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 55.407 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