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 1s72_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.819 174.900 -0.135 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 2 I N -1.715 118.741 120.570 -0.191 0.000 3.322 2 I HA 0.808 4.978 4.170 0.000 0.000 0.296 2 I C 0.092 176.064 176.117 -0.241 0.000 1.101 2 I CA -0.478 60.665 61.300 -0.262 0.000 1.166 2 I CB 1.435 39.175 38.000 -0.434 0.000 1.475 2 I HN 0.377 nan 8.210 nan 0.000 0.665 3 S N 0.007 115.562 115.700 -0.241 0.000 2.595 3 S HA 0.490 4.960 4.470 0.000 0.000 0.281 3 S C -1.160 173.315 174.600 -0.207 0.000 1.117 3 S CA -0.449 57.638 58.200 -0.187 0.000 0.873 3 S CB 1.238 64.399 63.200 -0.065 0.000 1.108 3 S HN 0.458 nan 8.310 nan 0.000 0.477 4 Y N 2.035 122.323 120.300 -0.020 0.000 2.632 4 Y HA 0.006 4.556 4.550 0.000 0.000 0.329 4 Y C 1.915 177.814 175.900 -0.000 0.000 1.174 4 Y CA 0.254 58.362 58.100 0.013 0.000 1.469 4 Y CB 0.343 38.816 38.460 0.021 0.000 1.242 4 Y HN 0.755 nan 8.280 nan 0.000 0.540 5 S N 0.451 116.237 115.700 0.143 0.000 2.593 5 S HA 0.216 4.686 4.470 0.000 0.000 0.217 5 S C 0.150 174.743 174.600 -0.012 0.000 0.966 5 S CA -0.216 58.025 58.200 0.069 0.000 0.914 5 S CB -0.139 63.131 63.200 0.117 0.000 0.776 5 S HN 0.269 nan 8.310 nan 0.000 0.523 6 V N 1.778 121.664 119.914 -0.046 0.000 2.823 6 V HA 0.380 4.500 4.120 0.000 0.000 0.312 6 V C -0.332 175.730 176.094 -0.053 0.000 1.072 6 V CA -1.093 61.119 62.300 -0.147 0.000 0.937 6 V CB 2.040 33.615 31.823 -0.413 0.000 1.013 6 V HN 0.321 nan 8.190 nan 0.000 0.430 7 E N 2.135 122.301 120.200 -0.056 0.000 2.383 7 E HA 0.599 4.949 4.350 0.000 0.000 0.264 7 E C -0.290 176.275 176.600 -0.058 0.000 1.050 7 E CA -0.217 56.158 56.400 -0.042 0.000 0.896 7 E CB 1.340 31.020 29.700 -0.032 0.000 0.982 7 E HN 0.819 nan 8.360 nan 0.000 0.424 8 A N 2.877 125.656 122.820 -0.068 0.000 2.402 8 A HA 0.155 4.475 4.320 0.000 0.000 0.291 8 A C -1.046 176.500 177.584 -0.063 0.000 1.051 8 A CA -0.820 51.168 52.037 -0.081 0.000 0.716 8 A CB 1.239 20.156 19.000 -0.139 0.000 1.223 8 A HN 0.609 nan 8.150 nan 0.000 0.425 9 D N 4.993 125.369 120.400 -0.039 0.000 2.346 9 D HA 0.135 4.775 4.640 0.000 0.000 0.260 9 D C -1.110 175.188 176.300 -0.003 0.000 1.252 9 D CA -1.375 52.616 54.000 -0.015 0.000 0.895 9 D CB 1.313 42.114 40.800 0.001 0.000 1.097 9 D HN 0.274 nan 8.370 nan 0.000 0.489 10 P HA -0.163 nan 4.420 nan 0.000 0.217 10 P C 0.590 177.959 177.300 0.114 0.000 1.148 10 P CA 0.946 64.066 63.100 0.033 0.000 0.828 10 P CB 0.476 32.189 31.700 0.021 0.000 0.783 11 D N -0.475 119.986 120.400 0.101 0.000 2.312 11 D HA -0.043 4.597 4.640 0.000 0.000 0.211 11 D C 1.336 177.799 176.300 0.272 0.000 0.964 11 D CA 1.582 55.666 54.000 0.140 0.000 0.877 11 D CB -0.165 40.673 40.800 0.063 0.000 0.924 11 D HN 0.365 nan 8.370 nan 0.000 0.515 12 T N -3.364 111.324 114.554 0.223 0.000 3.337 12 T HA 0.248 4.598 4.350 0.000 0.000 0.299 12 T C 0.231 174.911 174.700 -0.034 0.000 0.998 12 T CA -0.471 61.769 62.100 0.233 0.000 0.948 12 T CB 0.711 69.650 68.868 0.119 0.000 1.170 12 T HN -0.269 nan 8.240 nan 0.000 0.508 13 T N 1.651 116.140 114.554 -0.109 0.000 2.909 13 T HA 0.781 5.131 4.350 0.000 0.000 0.299 13 T C -1.457 173.043 174.700 -0.332 0.000 1.073 13 T CA -0.426 61.523 62.100 -0.250 0.000 0.999 13 T CB 1.795 70.586 68.868 -0.127 0.000 1.098 13 T HN 0.541 nan 8.240 nan 0.000 0.477 14 A N 2.944 125.561 122.820 -0.338 0.000 2.386 14 A HA 0.868 5.188 4.320 0.000 0.000 0.311 14 A C -0.832 176.660 177.584 -0.152 0.000 1.068 14 A CA -0.757 51.136 52.037 -0.240 0.000 0.743 14 A CB 1.262 20.090 19.000 -0.285 0.000 1.258 14 A HN 0.733 nan 8.150 nan 0.000 0.429 15 K N 0.050 120.383 120.400 -0.111 0.000 2.350 15 K HA 0.892 5.212 4.320 0.000 0.000 0.241 15 K C -0.712 175.922 176.600 0.057 0.000 0.994 15 K CA -0.602 55.637 56.287 -0.080 0.000 0.839 15 K CB 2.638 34.941 32.500 -0.329 0.000 1.244 15 K HN 1.135 nan 8.250 nan 0.000 0.443 16 A N 1.324 124.254 122.820 0.183 0.000 2.597 16 A HA 0.724 5.044 4.320 0.000 0.000 0.292 16 A C -1.668 176.002 177.584 0.142 0.000 1.057 16 A CA -0.743 51.379 52.037 0.141 0.000 0.674 16 A CB 1.411 20.445 19.000 0.056 0.000 1.278 16 A HN 0.588 nan 8.150 nan 0.000 0.416 17 M N 1.038 120.663 119.600 0.041 0.000 2.520 17 M HA 0.488 4.968 4.480 0.000 0.000 0.280 17 M C -1.665 174.590 176.300 -0.075 0.000 1.232 17 M CA -0.298 54.971 55.300 -0.052 0.000 0.892 17 M CB 2.333 34.861 32.600 -0.121 0.000 1.728 17 M HN 0.609 nan 8.290 nan 0.000 0.475 18 L N 1.887 123.043 121.223 -0.111 0.000 2.334 18 L HA 0.685 5.025 4.340 0.000 0.000 0.273 18 L C -0.541 176.278 176.870 -0.085 0.000 1.013 18 L CA -1.064 53.716 54.840 -0.101 0.000 0.816 18 L CB 1.672 43.643 42.059 -0.147 0.000 1.278 18 L HN 0.551 nan 8.230 nan 0.000 0.431 19 R N 1.789 122.252 120.500 -0.063 0.000 2.561 19 R HA 0.262 4.602 4.340 0.000 0.000 0.297 19 R C -0.467 175.807 176.300 -0.043 0.000 0.969 19 R CA -0.745 55.320 56.100 -0.058 0.000 0.879 19 R CB 1.633 31.901 30.300 -0.053 0.000 1.178 19 R HN 0.647 nan 8.270 nan 0.000 0.445 20 E N 1.566 121.739 120.200 -0.045 0.000 2.238 20 E HA -0.248 4.102 4.350 0.000 0.000 0.219 20 E C -0.360 176.227 176.600 -0.023 0.000 1.275 20 E CA 0.696 57.073 56.400 -0.037 0.000 0.714 20 E CB -0.471 29.208 29.700 -0.036 0.000 1.154 20 E HN 0.171 nan 8.360 nan 0.000 0.363 21 R N 0.989 121.481 120.500 -0.015 0.000 2.491 21 R HA 0.117 4.457 4.340 0.000 0.000 0.283 21 R C 0.512 176.819 176.300 0.012 0.000 1.072 21 R CA 0.127 56.229 56.100 0.003 0.000 1.048 21 R CB 0.413 30.722 30.300 0.014 0.000 0.983 21 R HN 0.327 nan 8.270 nan 0.000 0.450 22 Q N 4.149 123.957 119.800 0.015 0.000 2.566 22 Q HA 0.271 4.611 4.340 0.000 0.000 0.221 22 Q C 0.099 176.116 176.000 0.027 0.000 1.195 22 Q CA 0.041 55.851 55.803 0.012 0.000 0.967 22 Q CB 0.364 29.108 28.738 0.009 0.000 1.337 22 Q HN 0.482 nan 8.270 nan 0.000 0.553 23 M N -2.044 117.578 119.600 0.035 0.000 2.813 23 M HA 0.481 4.961 4.480 0.000 0.000 0.270 23 M C -0.643 175.673 176.300 0.027 0.000 1.267 23 M CA -1.093 54.239 55.300 0.053 0.000 0.822 23 M CB 1.723 34.388 32.600 0.108 0.000 1.671 23 M HN 0.051 nan 8.290 nan 0.000 0.468 24 S N 0.594 116.280 115.700 -0.022 0.000 2.515 24 S HA 0.138 4.608 4.470 0.000 0.000 0.285 24 S C 0.295 174.879 174.600 -0.027 0.000 1.265 24 S CA -0.375 57.723 58.200 -0.169 0.000 1.079 24 S CB -0.083 62.719 63.200 -0.665 0.000 0.877 24 S HN 0.641 nan 8.310 nan 0.000 0.493 25 F N 5.657 125.504 119.950 -0.172 0.000 2.259 25 F HA 0.132 4.659 4.527 0.000 0.000 0.298 25 F C 1.771 177.475 175.800 -0.160 0.000 1.088 25 F CA 1.343 59.272 58.000 -0.119 0.000 1.358 25 F CB -0.235 38.691 39.000 -0.123 0.000 1.040 25 F HN 0.658 nan 8.300 nan 0.000 0.505 26 K N -0.751 119.405 120.400 -0.406 0.000 2.103 26 K HA -0.129 4.191 4.320 0.000 0.000 0.204 26 K C 1.913 178.295 176.600 -0.363 0.000 1.052 26 K CA 1.661 57.604 56.287 -0.574 0.000 0.945 26 K CB -0.473 31.592 32.500 -0.726 0.000 0.722 26 K HN 0.467 nan 8.250 nan 0.000 0.443 27 H N -0.409 118.467 119.070 -0.323 0.000 2.423 27 H HA 0.003 4.559 4.556 0.000 0.000 0.297 27 H C 2.074 177.270 175.328 -0.220 0.000 1.075 27 H CA 0.590 56.474 56.048 -0.273 0.000 1.342 27 H CB 0.339 30.059 29.762 -0.070 0.000 1.395 27 H HN 0.084 nan 8.280 nan 0.000 0.530 28 S N 0.513 116.196 115.700 -0.027 0.000 2.368 28 S HA -0.099 4.371 4.470 0.000 0.000 0.224 28 S C 1.882 176.424 174.600 -0.097 0.000 1.029 28 S CA 0.950 59.172 58.200 0.038 0.000 0.988 28 S CB 0.049 63.400 63.200 0.252 0.000 0.838 28 S HN 0.397 nan 8.310 nan 0.000 0.462 29 K N 1.663 121.893 120.400 -0.283 0.000 2.057 29 K HA -0.011 4.309 4.320 0.000 0.000 0.207 29 K C 2.409 178.879 176.600 -0.216 0.000 1.049 29 K CA 1.242 57.355 56.287 -0.290 0.000 0.931 29 K CB -0.344 31.916 32.500 -0.401 0.000 0.714 29 K HN 0.316 nan 8.250 nan 0.000 0.440 30 A N 1.610 124.289 122.820 -0.234 0.000 1.877 30 A HA -0.155 4.165 4.320 0.000 0.000 0.216 30 A C 2.173 179.671 177.584 -0.143 0.000 1.186 30 A CA 1.356 53.283 52.037 -0.184 0.000 0.620 30 A CB -0.620 18.245 19.000 -0.225 0.000 0.822 30 A HN 0.175 nan 8.150 nan 0.000 0.443 31 I N -0.403 120.038 120.570 -0.215 0.000 2.202 31 I HA -0.260 3.910 4.170 0.000 0.000 0.242 31 I C 3.019 178.955 176.117 -0.301 0.000 1.091 31 I CA 1.002 62.108 61.300 -0.322 0.000 1.368 31 I CB -0.432 37.123 38.000 -0.741 0.000 1.058 31 I HN 0.366 nan 8.210 nan 0.000 0.410 32 A N 0.969 123.648 122.820 -0.235 0.000 1.865 32 A HA -0.285 4.035 4.320 0.000 0.000 0.217 32 A C 2.442 179.982 177.584 -0.072 0.000 1.191 32 A CA 2.074 54.100 52.037 -0.018 0.000 0.623 32 A CB -0.808 18.243 19.000 0.085 0.000 0.826 32 A HN 0.372 nan 8.150 nan 0.000 0.444 33 R N -0.443 119.993 120.500 -0.107 0.000 2.119 33 R HA -0.259 4.081 4.340 0.000 0.000 0.246 33 R C 2.091 178.316 176.300 -0.125 0.000 1.146 33 R CA 2.207 58.237 56.100 -0.116 0.000 0.962 33 R CB -0.254 29.960 30.300 -0.143 0.000 0.863 33 R HN 0.552 nan 8.270 nan 0.000 0.442 34 E N 0.728 120.844 120.200 -0.140 0.000 2.107 34 E HA -0.115 4.235 4.350 0.000 0.000 0.191 34 E C 1.867 178.312 176.600 -0.260 0.000 0.982 34 E CA 1.495 57.779 56.400 -0.192 0.000 0.809 34 E CB -0.154 29.446 29.700 -0.166 0.000 0.756 34 E HN 0.666 nan 8.360 nan 0.000 0.459 35 I N -1.920 118.534 120.570 -0.192 0.000 3.419 35 I HA 0.132 4.302 4.170 0.000 0.000 0.286 35 I C 1.018 177.084 176.117 -0.085 0.000 1.268 35 I CA -0.207 60.998 61.300 -0.159 0.000 1.414 35 I CB -0.199 37.773 38.000 -0.047 0.000 1.074 35 I HN -0.153 nan 8.210 nan 0.000 0.457 36 K N 2.169 122.530 120.400 -0.065 0.000 2.469 36 K HA 0.165 4.485 4.320 0.000 0.000 0.274 36 K C 1.216 177.789 176.600 -0.044 0.000 0.983 36 K CA 1.292 57.558 56.287 -0.035 0.000 0.974 36 K CB 0.249 32.732 32.500 -0.029 0.000 0.913 36 K HN 0.499 nan 8.250 nan 0.000 0.493 37 G N 2.441 111.227 108.800 -0.022 0.000 2.234 37 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 37 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 37 G C -0.067 174.814 174.900 -0.030 0.000 0.987 37 G CA 0.518 45.604 45.100 -0.025 0.000 0.625 37 G HN 0.608 nan 8.290 nan 0.000 0.532 38 K N 0.431 120.808 120.400 -0.039 0.000 2.098 38 K HA 0.531 4.851 4.320 0.000 0.000 0.244 38 K C 0.327 176.920 176.600 -0.011 0.000 1.014 38 K CA -0.167 56.098 56.287 -0.037 0.000 0.917 38 K CB 0.612 33.076 32.500 -0.061 0.000 1.072 38 K HN 0.063 nan 8.250 nan 0.000 0.477 39 T N 0.794 115.347 114.554 -0.002 0.000 2.910 39 T HA 0.138 4.488 4.350 0.000 0.000 0.293 39 T C 1.308 176.021 174.700 0.022 0.000 1.015 39 T CA -0.056 62.050 62.100 0.010 0.000 1.094 39 T CB 1.378 70.255 68.868 0.014 0.000 0.968 39 T HN 0.667 nan 8.240 nan 0.000 0.521 40 A N 3.363 126.197 122.820 0.023 0.000 1.884 40 A HA -0.060 4.260 4.320 0.000 0.000 0.219 40 A C 2.453 180.065 177.584 0.048 0.000 1.197 40 A CA 2.356 54.414 52.037 0.035 0.000 0.637 40 A CB -1.432 17.585 19.000 0.027 0.000 0.827 40 A HN 0.940 nan 8.150 nan 0.000 0.450 41 G N -0.698 108.128 108.800 0.042 0.000 2.442 41 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 41 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 41 G C 1.413 176.347 174.900 0.056 0.000 1.141 41 G CA 1.052 46.180 45.100 0.047 0.000 0.763 41 G HN 0.701 nan 8.290 nan 0.000 0.554 42 E N 0.663 120.893 120.200 0.050 0.000 2.051 42 E HA -0.044 4.306 4.350 0.000 0.000 0.192 42 E C 2.968 179.626 176.600 0.096 0.000 0.991 42 E CA 0.754 57.189 56.400 0.059 0.000 0.799 42 E CB -0.244 29.474 29.700 0.029 0.000 0.748 42 E HN 0.397 nan 8.360 nan 0.000 0.449 43 A N 1.248 124.118 122.820 0.083 0.000 1.892 43 A HA -0.195 4.125 4.320 0.000 0.000 0.218 43 A C 2.573 180.258 177.584 0.168 0.000 1.188 43 A CA 1.596 53.708 52.037 0.126 0.000 0.631 43 A CB -0.917 18.143 19.000 0.100 0.000 0.822 43 A HN 0.126 nan 8.150 nan 0.000 0.447 44 V N 0.722 120.707 119.914 0.118 0.000 2.255 44 V HA -0.282 3.838 4.120 0.000 0.000 0.247 44 V C 2.236 178.386 176.094 0.094 0.000 1.051 44 V CA 2.363 64.724 62.300 0.102 0.000 1.018 44 V CB -0.886 30.982 31.823 0.075 0.000 0.641 44 V HN 0.527 nan 8.190 nan 0.000 0.445 45 D N -1.163 119.293 120.400 0.094 0.000 2.123 45 D HA -0.210 4.430 4.640 0.000 0.000 0.196 45 D C 1.940 178.294 176.300 0.091 0.000 0.992 45 D CA 1.708 55.755 54.000 0.079 0.000 0.833 45 D CB -0.296 40.550 40.800 0.076 0.000 0.954 45 D HN 0.588 nan 8.370 nan 0.000 0.455 46 Y N 1.653 121.964 120.300 0.019 0.000 2.097 46 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 46 Y C 2.286 178.195 175.900 0.016 0.000 1.152 46 Y CA 1.410 59.518 58.100 0.014 0.000 1.136 46 Y CB -0.553 37.910 38.460 0.004 0.000 0.975 46 Y HN -0.106 nan 8.280 nan 0.000 0.498 47 L N 0.090 121.304 121.223 -0.016 0.000 2.131 47 L HA -0.204 4.136 4.340 0.000 0.000 0.210 47 L C 2.275 179.086 176.870 -0.097 0.000 1.092 47 L CA 1.642 56.424 54.840 -0.097 0.000 0.759 47 L CB -0.566 41.530 42.059 0.061 0.000 0.903 47 L HN 0.342 nan 8.230 nan 0.000 0.435 48 E N 0.200 120.373 120.200 -0.046 0.000 2.150 48 E HA -0.157 4.193 4.350 0.000 0.000 0.193 48 E C 2.291 178.851 176.600 -0.067 0.000 0.985 48 E CA 0.993 57.373 56.400 -0.034 0.000 0.814 48 E CB -0.074 29.624 29.700 -0.004 0.000 0.752 48 E HN 0.506 nan 8.360 nan 0.000 0.466 49 A N 0.968 123.723 122.820 -0.108 0.000 1.968 49 A HA -0.071 4.249 4.320 0.000 0.000 0.217 49 A C 2.451 179.957 177.584 -0.130 0.000 1.169 49 A CA 0.659 52.630 52.037 -0.110 0.000 0.638 49 A CB -0.349 18.585 19.000 -0.110 0.000 0.812 49 A HN 0.079 nan 8.150 nan 0.000 0.446 50 V N 0.382 120.164 119.914 -0.221 0.000 2.307 50 V HA -0.260 3.860 4.120 0.000 0.000 0.245 50 V C 2.406 178.483 176.094 -0.028 0.000 1.045 50 V CA 2.057 64.276 62.300 -0.135 0.000 1.024 50 V CB -0.654 31.011 31.823 -0.263 0.000 0.651 50 V HN 0.581 nan 8.190 nan 0.000 0.449 51 I N 0.072 120.608 120.570 -0.056 0.000 2.286 51 I HA -0.229 3.941 4.170 0.000 0.000 0.248 51 I C 2.542 178.624 176.117 -0.059 0.000 1.115 51 I CA 1.597 62.877 61.300 -0.033 0.000 1.392 51 I CB -0.304 37.684 38.000 -0.020 0.000 1.065 51 I HN 0.335 nan 8.210 nan 0.000 0.418 52 E N 1.022 121.179 120.200 -0.071 0.000 2.274 52 E HA -0.065 4.285 4.350 0.000 0.000 0.194 52 E C 1.512 178.023 176.600 -0.149 0.000 0.996 52 E CA 0.999 57.346 56.400 -0.087 0.000 0.840 52 E CB -0.090 29.570 29.700 -0.067 0.000 0.772 52 E HN 0.446 nan 8.360 nan 0.000 0.491 53 G N 0.153 108.841 108.800 -0.185 0.000 2.141 53 G HA2 -0.217 3.743 3.960 0.000 0.000 0.231 53 G HA3 -0.217 3.743 3.960 0.000 0.000 0.231 53 G C 0.458 175.193 174.900 -0.276 0.000 0.984 53 G CA 0.402 45.237 45.100 -0.442 0.000 0.660 53 G HN 0.363 nan 8.290 nan 0.000 0.525 54 D N -0.490 119.863 120.400 -0.079 0.000 2.360 54 D HA 0.184 4.824 4.640 0.000 0.000 0.210 54 D C 0.868 177.208 176.300 0.067 0.000 1.047 54 D CA 0.721 54.715 54.000 -0.010 0.000 0.854 54 D CB 0.697 41.483 40.800 -0.025 0.000 0.936 54 D HN 0.458 nan 8.370 nan 0.000 0.514 55 Q N 1.058 120.921 119.800 0.104 0.000 2.275 55 Q HA 0.292 4.632 4.340 0.000 0.000 0.266 55 Q C -2.816 173.198 176.000 0.022 0.000 1.002 55 Q CA -1.859 53.969 55.803 0.041 0.000 0.761 55 Q CB 3.193 31.846 28.738 -0.142 0.000 1.255 55 Q HN -0.119 nan 8.270 nan 0.000 0.446 56 P HA 0.213 nan 4.420 nan 0.000 0.286 56 P C -0.839 176.346 177.300 -0.191 0.000 1.261 56 P CA -0.425 62.422 63.100 -0.422 0.000 0.821 56 P CB 1.479 32.912 31.700 -0.446 0.000 1.013 57 V N 5.145 124.909 119.914 -0.251 0.000 2.364 57 V HA 0.221 4.341 4.120 0.000 0.000 0.272 57 V C -2.051 174.048 176.094 0.008 0.000 1.036 57 V CA -2.012 60.293 62.300 0.009 0.000 0.880 57 V CB 0.945 32.821 31.823 0.087 0.000 0.991 57 V HN 0.527 nan 8.190 nan 0.000 0.460 58 P HA 0.096 nan 4.420 nan 0.000 0.267 58 P C -0.610 176.886 177.300 0.328 0.000 1.209 58 P CA 0.391 63.582 63.100 0.151 0.000 0.763 58 P CB 0.059 31.796 31.700 0.063 0.000 0.816 59 F N 3.513 123.511 119.950 0.080 0.000 2.309 59 F HA 0.222 4.749 4.527 0.000 0.000 0.366 59 F C 1.452 177.315 175.800 0.104 0.000 1.104 59 F CA -0.549 57.489 58.000 0.064 0.000 1.179 59 F CB 0.827 39.895 39.000 0.113 0.000 1.437 59 F HN 0.255 nan 8.300 nan 0.000 0.528 60 K N 1.458 121.794 120.400 -0.106 0.000 2.262 60 K HA -0.078 4.242 4.320 0.000 0.000 0.200 60 K C 1.544 177.995 176.600 -0.249 0.000 1.049 60 K CA 0.557 56.528 56.287 -0.527 0.000 0.979 60 K CB 0.336 32.264 32.500 -0.953 0.000 0.773 60 K HN 0.563 nan 8.250 nan 0.000 0.474 61 Q N -0.181 119.470 119.800 -0.248 0.000 2.481 61 Q HA 0.019 4.359 4.340 0.000 0.000 0.219 61 Q C 0.228 175.995 176.000 -0.388 0.000 0.920 61 Q CA 0.175 55.760 55.803 -0.363 0.000 0.915 61 Q CB 0.737 29.125 28.738 -0.583 0.000 1.057 61 Q HN 0.277 nan 8.270 nan 0.000 0.581 62 H N 2.041 121.066 119.070 -0.075 0.000 2.652 62 H HA 0.155 4.711 4.556 0.000 0.000 0.233 62 H C -0.458 174.921 175.328 0.085 0.000 1.762 62 H CA -0.023 55.993 56.048 -0.053 0.000 1.285 62 H CB -0.039 29.613 29.762 -0.184 0.000 1.668 62 H HN 0.432 nan 8.280 nan 0.000 0.550 63 N N -0.491 118.346 118.700 0.228 0.000 2.200 63 N HA -0.069 4.671 4.740 0.000 0.000 0.224 63 N C -0.138 175.500 175.510 0.213 0.000 1.179 63 N CA -0.399 52.835 53.050 0.306 0.000 0.877 63 N CB 0.077 38.784 38.487 0.368 0.000 1.072 63 N HN 0.042 nan 8.380 nan 0.000 0.519 64 S N -0.357 115.442 115.700 0.165 0.000 2.515 64 S HA 0.438 4.908 4.470 0.000 0.000 0.285 64 S C 1.414 176.076 174.600 0.102 0.000 1.265 64 S CA 0.063 58.332 58.200 0.115 0.000 1.079 64 S CB 0.205 63.460 63.200 0.093 0.000 0.877 64 S HN 0.700 nan 8.310 nan 0.000 0.493 65 G N 1.651 110.493 108.800 0.071 0.000 2.184 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 65 G C 0.066 174.994 174.900 0.046 0.000 0.975 65 G CA -0.044 45.083 45.100 0.045 0.000 0.642 65 G HN 1.087 nan 8.290 nan 0.000 0.536 66 V N 1.468 121.432 119.914 0.083 0.000 2.508 66 V HA 0.563 4.683 4.120 0.000 0.000 0.281 66 V C 1.476 177.586 176.094 0.025 0.000 1.041 66 V CA 0.102 62.447 62.300 0.074 0.000 1.016 66 V CB 1.102 33.012 31.823 0.145 0.000 0.984 66 V HN 0.710 nan 8.190 nan 0.000 0.478 67 G N 3.112 111.903 108.800 -0.015 0.000 2.483 67 G HA2 0.225 4.185 3.960 0.000 0.000 0.248 67 G HA3 0.225 4.185 3.960 0.000 0.000 0.248 67 G C -0.193 174.726 174.900 0.032 0.000 1.248 67 G CA -0.337 44.735 45.100 -0.048 0.000 0.838 67 G HN 0.842 nan 8.290 nan 0.000 0.566 68 H N 0.765 119.784 119.070 -0.086 0.000 2.771 68 H HA 0.203 4.759 4.556 0.000 0.000 0.364 68 H C -0.048 175.229 175.328 -0.085 0.000 1.133 68 H CA -0.134 55.850 56.048 -0.107 0.000 1.423 68 H CB 0.915 30.610 29.762 -0.112 0.000 1.425 68 H HN 0.117 nan 8.280 nan 0.000 0.606 69 K N 1.376 121.790 120.400 0.024 0.000 2.426 69 K HA 0.088 4.408 4.320 0.000 0.000 0.254 69 K C 0.721 177.314 176.600 -0.012 0.000 0.936 69 K CA -0.390 55.891 56.287 -0.009 0.000 0.801 69 K CB 2.049 34.502 32.500 -0.078 0.000 1.139 69 K HN 0.729 nan 8.250 nan 0.000 0.424 70 S N 2.050 117.755 115.700 0.008 0.000 2.399 70 S HA -0.147 4.323 4.470 0.000 0.000 0.231 70 S C 1.243 175.845 174.600 0.004 0.000 1.022 70 S CA 1.017 59.219 58.200 0.003 0.000 0.983 70 S CB -0.062 63.145 63.200 0.012 0.000 0.803 70 S HN 0.560 nan 8.310 nan 0.000 0.480 71 K N 0.813 121.222 120.400 0.014 0.000 2.504 71 K HA 0.190 4.510 4.320 0.000 0.000 0.195 71 K C -0.236 176.377 176.600 0.022 0.000 1.036 71 K CA 0.080 56.381 56.287 0.023 0.000 0.984 71 K CB -0.057 32.467 32.500 0.040 0.000 0.788 71 K HN 0.245 nan 8.250 nan 0.000 0.488 72 V N 2.515 122.434 119.914 0.008 0.000 2.470 72 V HA -0.010 4.110 4.120 0.000 0.000 0.276 72 V C -0.256 175.859 176.094 0.035 0.000 1.040 72 V CA -0.326 61.993 62.300 0.033 0.000 1.008 72 V CB 0.923 32.772 31.823 0.043 0.000 0.990 72 V HN 0.116 nan 8.190 nan 0.000 0.477 73 D N 3.667 124.098 120.400 0.052 0.000 2.233 73 D HA 0.552 5.192 4.640 0.000 0.000 0.240 73 D C 0.887 177.231 176.300 0.073 0.000 1.074 73 D CA 0.795 54.820 54.000 0.043 0.000 0.838 73 D CB 1.299 42.116 40.800 0.028 0.000 1.124 73 D HN 0.796 nan 8.370 nan 0.000 0.475 74 G N 3.391 112.232 108.800 0.068 0.000 2.162 74 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 74 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 74 G C -0.157 174.888 174.900 0.241 0.000 0.976 74 G CA 0.300 45.463 45.100 0.105 0.000 0.655 74 G HN 0.500 nan 8.290 nan 0.000 0.533 75 W N -0.679 120.574 121.300 -0.078 0.000 2.895 75 W HA 0.405 5.065 4.660 0.000 0.000 0.377 75 W C -0.319 176.108 176.519 -0.153 0.000 1.191 75 W CA 0.347 57.634 57.345 -0.098 0.000 1.179 75 W CB 0.550 29.968 29.460 -0.071 0.000 1.469 75 W HN 0.101 nan 8.180 nan 0.000 0.577 76 D N 0.890 120.721 120.400 -0.948 0.000 2.929 76 D HA 0.244 4.884 4.640 0.000 0.000 0.291 76 D C 0.596 176.621 176.300 -0.457 0.000 1.086 76 D CA 0.291 53.800 54.000 -0.819 0.000 0.971 76 D CB -0.674 39.253 40.800 -1.455 0.000 1.275 76 D HN 0.327 nan 8.370 nan 0.000 0.469 77 A N 0.024 122.617 122.820 -0.378 0.000 2.440 77 A HA 0.631 4.951 4.320 0.000 0.000 0.251 77 A C 0.540 178.177 177.584 0.089 0.000 1.089 77 A CA 0.442 52.498 52.037 0.033 0.000 0.779 77 A CB 0.206 19.323 19.000 0.194 0.000 1.022 77 A HN 0.503 nan 8.150 nan 0.000 0.492 78 G N 1.075 109.782 108.800 -0.154 0.000 2.673 78 G HA2 0.616 4.576 3.960 0.000 0.000 0.292 78 G HA3 0.616 4.576 3.960 0.000 0.000 0.292 78 G C -0.932 173.494 174.900 -0.790 0.000 1.450 78 G CA -0.698 44.146 45.100 -0.426 0.000 0.837 78 G HN 0.823 nan 8.290 nan 0.000 0.505 79 R N -1.406 118.389 120.500 -1.176 0.000 2.870 79 R HA 0.474 4.814 4.340 0.000 0.000 0.262 79 R C -1.448 174.265 176.300 -0.980 0.000 1.112 79 R CA -0.883 54.568 56.100 -1.082 0.000 0.976 79 R CB 1.647 31.299 30.300 -1.081 0.000 1.261 79 R HN 0.513 nan 8.270 nan 0.000 0.453 80 Y N 0.109 120.244 120.300 -0.275 0.000 2.562 80 Y HA 0.306 4.856 4.550 0.000 0.000 0.363 80 Y C -2.128 173.681 175.900 -0.152 0.000 0.991 80 Y CA -2.191 55.798 58.100 -0.184 0.000 1.121 80 Y CB 0.656 39.030 38.460 -0.143 0.000 1.159 80 Y HN 0.217 nan 8.280 nan 0.000 0.651 81 P HA -0.013 nan 4.420 nan 0.000 0.258 81 P C 0.643 177.944 177.300 0.002 0.000 1.563 81 P CA 0.308 63.335 63.100 -0.121 0.000 1.241 81 P CB 0.199 31.767 31.700 -0.219 0.000 1.811 82 E N 2.537 122.759 120.200 0.037 0.000 2.106 82 E HA -0.227 4.123 4.350 0.000 0.000 0.192 82 E C 1.661 178.306 176.600 0.074 0.000 0.984 82 E CA 0.915 57.342 56.400 0.045 0.000 0.806 82 E CB -0.238 29.484 29.700 0.036 0.000 0.750 82 E HN 0.226 nan 8.360 nan 0.000 0.458 83 K N 0.744 121.205 120.400 0.102 0.000 1.985 83 K HA -0.106 4.214 4.320 0.000 0.000 0.210 83 K C 2.307 179.000 176.600 0.155 0.000 1.047 83 K CA 1.369 57.728 56.287 0.120 0.000 0.932 83 K CB -0.379 32.199 32.500 0.129 0.000 0.716 83 K HN 0.209 nan 8.250 nan 0.000 0.439 84 A N 0.588 123.524 122.820 0.194 0.000 1.940 84 A HA -0.153 4.167 4.320 0.000 0.000 0.219 84 A C 2.157 179.912 177.584 0.286 0.000 1.176 84 A CA 2.134 54.327 52.037 0.260 0.000 0.631 84 A CB -0.620 18.526 19.000 0.243 0.000 0.814 84 A HN 0.378 nan 8.150 nan 0.000 0.446 85 S N -0.422 115.358 115.700 0.133 0.000 2.382 85 S HA -0.134 4.336 4.470 0.000 0.000 0.228 85 S C 1.927 176.631 174.600 0.174 0.000 1.027 85 S CA 1.564 59.825 58.200 0.102 0.000 0.991 85 S CB -0.194 63.018 63.200 0.020 0.000 0.823 85 S HN 0.647 nan 8.310 nan 0.000 0.469 86 K N 1.295 121.780 120.400 0.141 0.000 2.097 86 K HA 0.044 4.364 4.320 0.000 0.000 0.205 86 K C 2.351 179.036 176.600 0.142 0.000 1.050 86 K CA 1.097 57.455 56.287 0.118 0.000 0.938 86 K CB -0.267 32.284 32.500 0.085 0.000 0.718 86 K HN 0.323 nan 8.250 nan 0.000 0.442 87 A N 0.615 123.543 122.820 0.180 0.000 1.969 87 A HA -0.115 4.205 4.320 0.000 0.000 0.218 87 A C 1.814 179.464 177.584 0.110 0.000 1.169 87 A CA 1.147 53.262 52.037 0.130 0.000 0.635 87 A CB -0.531 18.546 19.000 0.129 0.000 0.810 87 A HN 0.166 nan 8.150 nan 0.000 0.445 88 F N -0.143 119.835 119.950 0.048 0.000 2.259 88 F HA 0.009 4.536 4.527 0.000 0.000 0.298 88 F C 2.027 177.854 175.800 0.045 0.000 1.088 88 F CA 0.853 58.882 58.000 0.048 0.000 1.358 88 F CB -0.338 38.696 39.000 0.057 0.000 1.040 88 F HN 0.092 nan 8.300 nan 0.000 0.505 89 L N -0.472 120.881 121.223 0.217 0.000 2.083 89 L HA -0.227 4.113 4.340 0.000 0.000 0.209 89 L C 1.896 178.814 176.870 0.081 0.000 1.083 89 L CA 1.204 56.124 54.840 0.132 0.000 0.752 89 L CB -0.568 41.554 42.059 0.104 0.000 0.899 89 L HN 0.028 nan 8.230 nan 0.000 0.433 90 D N -0.224 120.213 120.400 0.063 0.000 2.144 90 D HA -0.170 4.470 4.640 0.000 0.000 0.200 90 D C 1.970 178.274 176.300 0.007 0.000 0.978 90 D CA 0.860 54.877 54.000 0.029 0.000 0.833 90 D CB -0.063 40.747 40.800 0.017 0.000 0.961 90 D HN 0.096 nan 8.370 nan 0.000 0.470 91 L N 0.134 121.344 121.223 -0.021 0.000 2.056 91 L HA -0.057 4.284 4.340 0.000 0.000 0.207 91 L C 1.908 178.776 176.870 -0.004 0.000 1.078 91 L CA 1.434 56.241 54.840 -0.056 0.000 0.749 91 L CB -0.382 41.568 42.059 -0.181 0.000 0.901 91 L HN 0.027 nan 8.230 nan 0.000 0.433 92 L N -0.702 120.542 121.223 0.034 0.000 2.109 92 L HA -0.141 4.199 4.340 0.000 0.000 0.207 92 L C 2.550 179.445 176.870 0.041 0.000 1.086 92 L CA 1.363 56.233 54.840 0.050 0.000 0.760 92 L CB -0.537 41.573 42.059 0.084 0.000 0.910 92 L HN 0.411 nan 8.230 nan 0.000 0.437 93 E N 0.459 120.682 120.200 0.040 0.000 2.110 93 E HA -0.280 4.070 4.350 0.000 0.000 0.193 93 E C 1.880 178.496 176.600 0.027 0.000 0.988 93 E CA 1.599 58.019 56.400 0.034 0.000 0.804 93 E CB 0.060 29.779 29.700 0.032 0.000 0.745 93 E HN 0.415 nan 8.360 nan 0.000 0.458 94 N N 0.152 118.864 118.700 0.020 0.000 2.080 94 N HA -0.129 4.611 4.740 0.000 0.000 0.189 94 N C 1.696 177.220 175.510 0.024 0.000 1.036 94 N CA 1.919 54.980 53.050 0.017 0.000 0.846 94 N CB -0.303 38.190 38.487 0.010 0.000 1.015 94 N HN 0.232 nan 8.380 nan 0.000 0.423 95 A N 0.261 123.094 122.820 0.022 0.000 1.859 95 A HA -0.142 4.178 4.320 0.000 0.000 0.217 95 A C 2.410 180.005 177.584 0.018 0.000 1.198 95 A CA 2.051 54.098 52.037 0.018 0.000 0.629 95 A CB -1.247 17.761 19.000 0.013 0.000 0.830 95 A HN 0.196 nan 8.150 nan 0.000 0.446 96 V N -0.037 119.891 119.914 0.024 0.000 2.453 96 V HA -0.222 3.898 4.120 0.000 0.000 0.252 96 V C 2.694 178.820 176.094 0.054 0.000 1.068 96 V CA 2.021 64.341 62.300 0.034 0.000 1.070 96 V CB -1.386 30.460 31.823 0.038 0.000 0.664 96 V HN 0.675 nan 8.190 nan 0.000 0.461 97 G N -0.312 108.518 108.800 0.049 0.000 2.394 97 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 97 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 97 G C 1.366 176.318 174.900 0.088 0.000 1.165 97 G CA 0.875 46.010 45.100 0.059 0.000 0.784 97 G HN 0.612 nan 8.290 nan 0.000 0.535 98 N N 0.952 119.698 118.700 0.077 0.000 2.120 98 N HA -0.053 4.687 4.740 0.000 0.000 0.188 98 N C 2.575 178.183 175.510 0.163 0.000 1.024 98 N CA 0.809 53.925 53.050 0.109 0.000 0.852 98 N CB -0.154 38.374 38.487 0.068 0.000 1.003 98 N HN 0.334 nan 8.380 nan 0.000 0.424 99 A N 1.634 124.522 122.820 0.114 0.000 1.883 99 A HA -0.215 4.105 4.320 0.000 0.000 0.217 99 A C 1.730 179.496 177.584 0.303 0.000 1.186 99 A CA 1.723 53.854 52.037 0.157 0.000 0.624 99 A CB -0.409 18.604 19.000 0.022 0.000 0.822 99 A HN 0.175 nan 8.150 nan 0.000 0.444 100 D N -1.502 119.017 120.400 0.199 0.000 2.117 100 D HA -0.136 4.504 4.640 0.000 0.000 0.198 100 D C 1.652 178.056 176.300 0.173 0.000 0.982 100 D CA 1.643 55.746 54.000 0.172 0.000 0.828 100 D CB -0.549 40.326 40.800 0.124 0.000 0.967 100 D HN 0.685 nan 8.370 nan 0.000 0.464 101 H N 0.608 119.729 119.070 0.085 0.000 2.560 101 H HA 0.023 4.579 4.556 0.000 0.000 0.283 101 H C 1.207 176.571 175.328 0.060 0.000 1.028 101 H CA 1.099 57.183 56.048 0.059 0.000 1.221 101 H CB 0.117 29.910 29.762 0.052 0.000 1.363 101 H HN 0.129 nan 8.280 nan 0.000 0.594 102 Q N -1.576 118.279 119.800 0.092 0.000 2.247 102 Q HA 0.221 4.561 4.340 0.000 0.000 0.211 102 Q C 1.090 176.977 176.000 -0.189 0.000 0.861 102 Q CA 0.277 56.085 55.803 0.007 0.000 0.949 102 Q CB 1.256 30.164 28.738 0.283 0.000 1.115 102 Q HN 0.610 nan 8.270 nan 0.000 0.507 103 G N 0.366 109.098 108.800 -0.113 0.000 2.213 103 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 103 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 103 G C -0.010 174.784 174.900 -0.178 0.000 0.992 103 G CA -0.317 44.664 45.100 -0.199 0.000 0.632 103 G HN 0.234 nan 8.290 nan 0.000 0.511 104 F N 1.140 121.089 119.950 -0.002 0.000 2.390 104 F HA 0.562 5.089 4.527 0.000 0.000 0.307 104 F C 0.841 176.647 175.800 0.011 0.000 1.227 104 F CA -0.210 57.793 58.000 0.004 0.000 1.179 104 F CB 0.395 39.400 39.000 0.007 0.000 1.280 104 F HN -0.028 nan 8.300 nan 0.000 0.548 105 D N 0.242 120.788 120.400 0.244 0.000 2.485 105 D HA 0.237 4.877 4.640 0.000 0.000 0.221 105 D C 1.107 177.476 176.300 0.116 0.000 1.112 105 D CA -0.072 54.008 54.000 0.134 0.000 0.911 105 D CB 0.661 41.518 40.800 0.094 0.000 1.019 105 D HN 0.556 nan 8.370 nan 0.000 0.516 106 G N 3.133 111.998 108.800 0.108 0.000 2.672 106 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 106 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 106 G C 1.192 176.115 174.900 0.039 0.000 1.238 106 G CA 0.906 46.044 45.100 0.063 0.000 0.791 106 G HN 0.600 nan 8.290 nan 0.000 0.606 107 E N 0.683 120.909 120.200 0.044 0.000 2.114 107 E HA -0.166 4.184 4.350 0.000 0.000 0.199 107 E C 2.763 179.382 176.600 0.032 0.000 1.008 107 E CA 0.967 57.389 56.400 0.038 0.000 0.810 107 E CB -0.274 29.450 29.700 0.040 0.000 0.739 107 E HN 0.459 nan 8.360 nan 0.000 0.456 108 A N 0.680 123.521 122.820 0.036 0.000 2.167 108 A HA 0.009 4.329 4.320 0.000 0.000 0.214 108 A C 1.223 178.820 177.584 0.021 0.000 1.151 108 A CA 0.172 52.228 52.037 0.031 0.000 0.735 108 A CB -0.252 18.771 19.000 0.039 0.000 0.802 108 A HN 0.117 nan 8.150 nan 0.000 0.467 109 M N 0.641 120.247 119.600 0.010 0.000 2.243 109 M HA 0.112 4.592 4.480 0.000 0.000 0.341 109 M C -0.066 176.225 176.300 -0.015 0.000 1.130 109 M CA 0.302 55.591 55.300 -0.017 0.000 1.162 109 M CB 0.781 33.339 32.600 -0.071 0.000 1.497 109 M HN 0.144 nan 8.290 nan 0.000 0.456 110 T N 3.510 118.053 114.554 -0.019 0.000 2.889 110 T HA 0.380 4.730 4.350 0.000 0.000 0.291 110 T C 0.200 174.893 174.700 -0.011 0.000 0.995 110 T CA -0.441 61.653 62.100 -0.011 0.000 1.092 110 T CB 0.324 69.188 68.868 -0.007 0.000 0.954 110 T HN 0.431 nan 8.240 nan 0.000 0.506 111 I N 3.706 124.277 120.570 0.001 0.000 2.311 111 I HA 0.119 4.289 4.170 0.000 0.000 0.297 111 I C 1.685 177.818 176.117 0.026 0.000 1.131 111 I CA -0.079 61.229 61.300 0.014 0.000 1.289 111 I CB 0.394 38.406 38.000 0.019 0.000 1.446 111 I HN 0.700 nan 8.210 nan 0.000 0.524 112 K N 5.423 125.845 120.400 0.037 0.000 2.057 112 K HA -0.077 4.243 4.320 0.000 0.000 0.206 112 K C 0.603 177.289 176.600 0.142 0.000 1.050 112 K CA 1.203 57.527 56.287 0.061 0.000 0.935 112 K CB 0.296 32.822 32.500 0.043 0.000 0.715 112 K HN 0.576 nan 8.250 nan 0.000 0.439 113 H N -0.714 118.371 119.070 0.025 0.000 2.856 113 H HA 0.357 4.913 4.556 0.000 0.000 0.355 113 H C -2.127 173.247 175.328 0.076 0.000 1.079 113 H CA -0.761 55.317 56.048 0.050 0.000 1.240 113 H CB 2.076 31.877 29.762 0.064 0.000 1.701 113 H HN -0.031 nan 8.280 nan 0.000 0.527 114 V N 3.988 123.657 119.914 -0.408 0.000 2.711 114 V HA 0.777 4.897 4.120 0.000 0.000 0.304 114 V C -1.734 174.177 176.094 -0.305 0.000 1.097 114 V CA 0.204 62.346 62.300 -0.263 0.000 0.906 114 V CB 1.326 33.140 31.823 -0.015 0.000 1.015 114 V HN 1.009 nan 8.190 nan 0.000 0.427 115 A N 5.011 127.705 122.820 -0.209 0.000 2.577 115 A HA 0.974 5.294 4.320 0.000 0.000 0.297 115 A C -0.687 176.895 177.584 -0.004 0.000 1.060 115 A CA -0.018 51.949 52.037 -0.117 0.000 0.697 115 A CB 1.660 20.579 19.000 -0.133 0.000 1.281 115 A HN 2.167 nan 8.150 nan 0.000 0.402 116 A N 1.285 124.092 122.820 -0.022 0.000 2.312 116 A HA 0.849 5.169 4.320 0.000 0.000 0.328 116 A C -0.717 176.915 177.584 0.079 0.000 1.158 116 A CA -0.338 51.786 52.037 0.145 0.000 0.821 116 A CB 0.475 19.626 19.000 0.251 0.000 1.170 116 A HN 1.020 nan 8.150 nan 0.000 0.490 117 H N 0.125 119.356 119.070 0.268 0.000 2.759 117 H HA 0.406 4.962 4.556 0.000 0.000 0.354 117 H C -0.602 174.546 175.328 -0.299 0.000 1.074 117 H CA -0.607 55.487 56.048 0.076 0.000 1.226 117 H CB 1.583 31.341 29.762 -0.007 0.000 1.648 117 H HN 0.674 nan 8.280 nan 0.000 0.529 118 K N 2.554 122.475 120.400 -0.799 0.000 2.310 118 K HA 0.196 4.516 4.320 0.000 0.000 0.290 118 K C -0.093 176.293 176.600 -0.357 0.000 1.077 118 K CA -0.116 55.651 56.287 -0.866 0.000 0.922 118 K CB 0.390 32.138 32.500 -1.254 0.000 1.057 118 K HN 0.454 nan 8.250 nan 0.000 0.479 119 V N 3.108 122.888 119.914 -0.225 0.000 3.647 119 V HA 0.262 4.382 4.120 0.000 0.000 0.279 119 V C 0.799 176.820 176.094 -0.122 0.000 1.314 119 V CA 0.604 62.820 62.300 -0.139 0.000 1.125 119 V CB -0.114 31.648 31.823 -0.103 0.000 0.907 119 V HN 1.048 nan 8.190 nan 0.000 0.434 120 G N -0.070 108.645 108.800 -0.142 0.000 2.343 120 G HA2 0.295 4.255 3.960 0.000 0.000 0.289 120 G HA3 0.295 4.255 3.960 0.000 0.000 0.289 120 G C -1.726 173.116 174.900 -0.098 0.000 1.295 120 G CA -0.725 44.313 45.100 -0.104 0.000 0.869 120 G HN 0.115 nan 8.290 nan 0.000 0.522 121 E N -0.127 120.031 120.200 -0.069 0.000 2.275 121 E HA 0.330 4.680 4.350 0.000 0.000 0.270 121 E C -0.813 175.767 176.600 -0.034 0.000 0.882 121 E CA -0.671 55.696 56.400 -0.056 0.000 0.758 121 E CB 2.698 32.366 29.700 -0.053 0.000 1.195 121 E HN 0.540 nan 8.360 nan 0.000 0.419 122 Q N 3.266 123.051 119.800 -0.025 0.000 2.323 122 Q HA 0.074 4.414 4.340 0.000 0.000 0.257 122 Q C -0.607 175.396 176.000 0.006 0.000 1.022 122 Q CA -0.056 55.743 55.803 -0.007 0.000 0.919 122 Q CB 0.622 29.361 28.738 0.000 0.000 1.220 122 Q HN 0.433 nan 8.270 nan 0.000 0.427 123 Q N 1.947 121.754 119.800 0.011 0.000 2.352 123 Q HA 0.436 4.776 4.340 0.000 0.000 0.260 123 Q C -0.243 175.790 176.000 0.055 0.000 0.976 123 Q CA 0.130 55.949 55.803 0.027 0.000 0.881 123 Q CB 1.312 30.062 28.738 0.020 0.000 1.235 123 Q HN 0.777 nan 8.270 nan 0.000 0.419 124 G N 1.223 110.078 108.800 0.090 0.000 2.672 124 G HA2 0.634 4.594 3.960 0.000 0.000 0.292 124 G HA3 0.634 4.594 3.960 0.000 0.000 0.292 124 G C -1.565 173.429 174.900 0.158 0.000 1.375 124 G CA -0.607 44.576 45.100 0.138 0.000 0.890 124 G HN 0.366 nan 8.290 nan 0.000 0.476 125 R N -0.304 120.268 120.500 0.120 0.000 2.561 125 R HA 0.631 4.971 4.340 0.000 0.000 0.297 125 R C -0.953 175.347 176.300 0.001 0.000 0.969 125 R CA -0.893 55.255 56.100 0.081 0.000 0.879 125 R CB 1.745 32.066 30.300 0.034 0.000 1.178 125 R HN 0.477 nan 8.270 nan 0.000 0.445 126 K N 4.562 124.949 120.400 -0.022 0.000 2.394 126 K HA 0.534 4.854 4.320 0.000 0.000 0.260 126 K C -2.649 173.862 176.600 -0.148 0.000 0.967 126 K CA -2.232 53.912 56.287 -0.237 0.000 0.855 126 K CB 1.520 33.725 32.500 -0.492 0.000 1.101 126 K HN 0.277 nan 8.250 nan 0.000 0.433 127 P HA 0.116 nan 4.420 nan 0.000 0.265 127 P C -0.737 176.506 177.300 -0.095 0.000 1.193 127 P CA -0.102 62.939 63.100 -0.097 0.000 0.765 127 P CB 0.650 32.293 31.700 -0.095 0.000 0.823 128 R N 1.700 122.168 120.500 -0.052 0.000 2.960 128 R HA 0.760 5.100 4.340 0.000 0.000 0.249 128 R C -0.160 176.125 176.300 -0.026 0.000 1.192 128 R CA -1.167 54.911 56.100 -0.036 0.000 1.035 128 R CB 0.976 31.271 30.300 -0.009 0.000 1.234 128 R HN 0.439 nan 8.270 nan 0.000 0.493 129 A N 0.898 123.708 122.820 -0.016 0.000 2.386 129 A HA 0.355 4.675 4.320 0.000 0.000 0.246 129 A C 0.479 178.059 177.584 -0.007 0.000 1.089 129 A CA -0.054 51.976 52.037 -0.012 0.000 0.790 129 A CB 0.027 19.023 19.000 -0.006 0.000 1.042 129 A HN 0.790 nan 8.150 nan 0.000 0.497 130 M N -0.975 118.621 119.600 -0.006 0.000 2.872 130 M HA -0.185 4.295 4.480 0.000 0.000 0.200 130 M C 0.950 177.247 176.300 -0.005 0.000 0.582 130 M CA 1.407 56.705 55.300 -0.004 0.000 0.706 130 M CB -2.774 29.826 32.600 0.000 0.000 2.560 130 M HN 2.483 nan 8.290 nan 0.000 0.476 131 G N 0.676 109.471 108.800 -0.008 0.000 2.160 131 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 131 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 131 G C 0.073 174.969 174.900 -0.007 0.000 1.008 131 G CA 0.791 45.886 45.100 -0.009 0.000 0.724 131 G HN 0.852 nan 8.290 nan 0.000 0.514 132 R N -0.215 120.281 120.500 -0.007 0.000 2.803 132 R HA 0.828 5.168 4.340 0.000 0.000 0.276 132 R C -0.300 175.997 176.300 -0.005 0.000 0.978 132 R CA 0.008 56.107 56.100 -0.002 0.000 0.939 132 R CB 1.669 31.971 30.300 0.004 0.000 1.179 132 R HN 0.797 nan 8.270 nan 0.000 0.472 133 A N 1.363 124.183 122.820 0.001 0.000 2.384 133 A HA 0.676 4.996 4.320 0.000 0.000 0.312 133 A C -0.977 176.622 177.584 0.025 0.000 1.113 133 A CA -0.535 51.503 52.037 0.001 0.000 0.779 133 A CB 1.682 20.679 19.000 -0.004 0.000 1.307 133 A HN 0.888 nan 8.150 nan 0.000 0.436 134 S N -0.067 115.662 115.700 0.047 0.000 2.661 134 S HA 0.823 5.293 4.470 0.000 0.000 0.285 134 S C -0.002 174.675 174.600 0.129 0.000 1.138 134 S CA -0.165 58.083 58.200 0.081 0.000 0.855 134 S CB 1.165 64.423 63.200 0.095 0.000 1.136 134 S HN 2.161 nan 8.310 nan 0.000 0.484 135 A N 1.045 123.941 122.820 0.127 0.000 2.483 135 A HA 0.445 4.765 4.320 0.000 0.000 0.238 135 A C -0.372 177.378 177.584 0.278 0.000 1.070 135 A CA -0.238 51.888 52.037 0.149 0.000 0.770 135 A CB -0.090 18.958 19.000 0.079 0.000 1.008 135 A HN 1.027 nan 8.150 nan 0.000 0.497 136 W N 3.797 125.095 121.300 -0.004 0.000 1.896 136 W HA 0.203 4.863 4.660 0.000 0.000 0.302 136 W C -1.395 175.121 176.519 -0.006 0.000 1.016 136 W CA -0.759 56.584 57.345 -0.003 0.000 1.200 136 W CB 0.733 30.192 29.460 -0.001 0.000 1.226 136 W HN 0.847 nan 8.180 nan 0.000 0.308 137 N N 1.270 119.939 118.700 -0.052 0.000 2.502 137 N HA 0.505 5.245 4.740 0.000 0.000 0.280 137 N C -0.742 174.702 175.510 -0.109 0.000 1.223 137 N CA -0.373 52.649 53.050 -0.047 0.000 0.966 137 N CB 1.705 40.171 38.487 -0.034 0.000 1.203 137 N HN -0.058 nan 8.380 nan 0.000 0.565 138 S N 0.803 116.466 115.700 -0.062 0.000 2.605 138 S HA 0.504 4.974 4.470 0.000 0.000 0.308 138 S C -2.664 171.900 174.600 -0.060 0.000 1.113 138 S CA -1.065 57.096 58.200 -0.065 0.000 1.049 138 S CB 2.033 65.216 63.200 -0.028 0.000 1.001 138 S HN 0.325 nan 8.310 nan 0.000 0.480 139 P HA 0.214 nan 4.420 nan 0.000 0.271 139 P C -0.902 176.365 177.300 -0.055 0.000 1.218 139 P CA -0.310 62.748 63.100 -0.071 0.000 0.780 139 P CB 0.386 32.056 31.700 -0.050 0.000 0.901 140 Q N 0.687 120.440 119.800 -0.079 0.000 2.331 140 Q HA 0.533 4.873 4.340 0.000 0.000 0.267 140 Q C -1.218 174.735 176.000 -0.079 0.000 1.006 140 Q CA -0.841 54.925 55.803 -0.061 0.000 0.818 140 Q CB 1.960 30.660 28.738 -0.062 0.000 1.276 140 Q HN 0.163 nan 8.270 nan 0.000 0.450 141 V N 2.279 122.177 119.914 -0.028 0.000 2.540 141 V HA 0.367 4.487 4.120 0.000 0.000 0.302 141 V C -0.726 175.369 176.094 0.002 0.000 1.035 141 V CA -0.816 61.486 62.300 0.003 0.000 0.873 141 V CB 2.086 33.985 31.823 0.126 0.000 0.992 141 V HN 0.697 nan 8.190 nan 0.000 0.428 142 D N 1.870 122.276 120.400 0.010 0.000 2.228 142 D HA 0.737 5.378 4.640 0.000 0.000 0.247 142 D C -0.933 175.394 176.300 0.044 0.000 0.995 142 D CA -0.032 53.959 54.000 -0.015 0.000 0.903 142 D CB 2.234 42.999 40.800 -0.057 0.000 1.205 142 D HN 0.421 nan 8.370 nan 0.000 0.459 143 V N 0.956 120.850 119.914 -0.033 0.000 2.817 143 V HA 0.378 4.498 4.120 0.000 0.000 0.303 143 V C -1.644 174.398 176.094 -0.086 0.000 1.151 143 V CA -0.653 61.628 62.300 -0.033 0.000 0.929 143 V CB 1.890 33.599 31.823 -0.189 0.000 1.030 143 V HN 0.644 nan 8.190 nan 0.000 0.427 144 E N 6.032 126.213 120.200 -0.032 0.000 2.202 144 E HA 0.770 5.120 4.350 0.000 0.000 0.272 144 E C -1.378 175.244 176.600 0.036 0.000 0.951 144 E CA -0.999 55.392 56.400 -0.014 0.000 0.813 144 E CB 2.810 32.515 29.700 0.008 0.000 1.151 144 E HN 0.515 nan 8.360 nan 0.000 0.398 145 L N 2.476 123.790 121.223 0.152 0.000 2.464 145 L HA 0.516 4.856 4.340 0.000 0.000 0.266 145 L C -1.890 175.072 176.870 0.153 0.000 0.965 145 L CA -0.597 54.303 54.840 0.101 0.000 0.833 145 L CB 1.824 43.907 42.059 0.040 0.000 1.296 145 L HN 0.749 nan 8.230 nan 0.000 0.405 146 I N 5.955 126.597 120.570 0.120 0.000 2.410 146 I HA 0.394 4.564 4.170 0.000 0.000 0.286 146 I C -0.771 175.348 176.117 0.004 0.000 1.009 146 I CA -0.509 60.823 61.300 0.053 0.000 1.111 146 I CB 1.672 39.724 38.000 0.086 0.000 1.262 146 I HN 0.461 nan 8.210 nan 0.000 0.443 147 L N 6.148 127.334 121.223 -0.062 0.000 2.334 147 L HA 0.532 4.872 4.340 0.000 0.000 0.277 147 L C -0.025 176.755 176.870 -0.150 0.000 1.075 147 L CA -0.255 54.529 54.840 -0.095 0.000 0.804 147 L CB 1.439 43.422 42.059 -0.126 0.000 1.174 147 L HN 0.608 nan 8.230 nan 0.000 0.438 148 E N 1.945 122.076 120.200 -0.116 0.000 2.314 148 E HA 0.249 4.599 4.350 0.000 0.000 0.272 148 E C -1.162 175.389 176.600 -0.082 0.000 0.884 148 E CA -0.732 55.600 56.400 -0.114 0.000 0.753 148 E CB 1.750 31.417 29.700 -0.055 0.000 1.213 148 E HN 0.523 nan 8.360 nan 0.000 0.432 149 E N 3.532 123.696 120.200 -0.060 0.000 2.452 149 E HA 0.073 4.423 4.350 0.000 0.000 0.261 149 E C -1.984 174.628 176.600 0.020 0.000 0.987 149 E CA -1.116 55.295 56.400 0.019 0.000 0.926 149 E CB 0.303 30.069 29.700 0.110 0.000 0.934 149 E HN 0.347 nan 8.360 nan 0.000 0.452 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.111 63.100 0.019 0.000 0.800 150 P CB 0.000 31.713 31.700 0.022 0.000 0.726