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 1zp7_1_B DATA FIRST_RESID 34 DATA SEQUENCE TLEDDLNETN KYYLTNQIAV IHKKPTPVQI XXXXXXXXXX XXIKEAYFKQ DATA SEQUENCE SSTTDYNGIY KGRYIDFEAK ETKNKTSFPL QNFHDHQIEH MKQVKAQDGI DATA SEQUENCE CFVIISAFDQ VYFLEADKLF YFWDRKEKNG RKSIRKDELE ETAYPISLGY DATA SEQUENCE APRIDYISII EQLYFSP 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.721 174.700 0.034 0.000 1.109 34 T CA 0.000 62.118 62.100 0.030 0.000 1.349 34 T CB 0.000 68.880 68.868 0.020 0.000 0.612 35 L N 2.526 123.773 121.223 0.040 0.000 2.042 35 L HA 0.157 4.497 4.340 0.000 0.000 0.210 35 L C 2.221 179.139 176.870 0.080 0.000 1.076 35 L CA 2.458 57.325 54.840 0.046 0.000 0.749 35 L CB -0.382 41.704 42.059 0.045 0.000 0.893 35 L HN 0.420 nan 8.230 nan 0.000 0.432 36 E N -0.727 119.537 120.200 0.107 0.000 2.077 36 E HA -0.241 4.109 4.350 0.000 0.000 0.193 36 E C 1.609 178.288 176.600 0.131 0.000 0.989 36 E CA 1.518 58.014 56.400 0.159 0.000 0.800 36 E CB -0.018 29.765 29.700 0.138 0.000 0.746 36 E HN 0.619 nan 8.360 nan 0.000 0.452 37 D N 0.815 121.264 120.400 0.082 0.000 2.117 37 D HA -0.151 4.489 4.640 0.000 0.000 0.198 37 D C 1.492 177.821 176.300 0.047 0.000 0.982 37 D CA 0.943 54.979 54.000 0.059 0.000 0.828 37 D CB -0.447 40.376 40.800 0.038 0.000 0.967 37 D HN 0.193 nan 8.370 nan 0.000 0.464 38 D N 0.086 120.508 120.400 0.037 0.000 2.178 38 D HA -0.038 4.602 4.640 0.000 0.000 0.202 38 D C 2.272 178.591 176.300 0.032 0.000 0.974 38 D CA 0.297 54.303 54.000 0.009 0.000 0.841 38 D CB -0.125 40.674 40.800 -0.001 0.000 0.953 38 D HN 0.215 nan 8.370 nan 0.000 0.478 39 L N 0.692 121.966 121.223 0.084 0.000 2.072 39 L HA -0.095 4.245 4.340 0.000 0.000 0.205 39 L C 2.311 179.294 176.870 0.188 0.000 1.079 39 L CA 0.637 55.561 54.840 0.140 0.000 0.752 39 L CB -0.392 41.732 42.059 0.109 0.000 0.906 39 L HN 0.083 nan 8.230 nan 0.000 0.436 40 N N 0.254 119.058 118.700 0.172 0.000 2.036 40 N HA -0.246 4.494 4.740 0.000 0.000 0.195 40 N C 1.640 177.201 175.510 0.085 0.000 1.037 40 N CA 1.650 54.786 53.050 0.143 0.000 0.855 40 N CB 0.131 38.682 38.487 0.107 0.000 1.033 40 N HN 0.274 nan 8.380 nan 0.000 0.423 41 E N 0.071 120.292 120.200 0.036 0.000 2.106 41 E HA -0.078 4.272 4.350 0.000 0.000 0.192 41 E C 1.997 178.566 176.600 -0.051 0.000 0.984 41 E CA 0.870 57.260 56.400 -0.016 0.000 0.806 41 E CB -0.727 28.933 29.700 -0.067 0.000 0.750 41 E HN 0.456 nan 8.360 nan 0.000 0.458 42 T N 2.162 116.677 114.554 -0.066 0.000 2.684 42 T HA -0.118 4.232 4.350 0.000 0.000 0.267 42 T C 1.605 176.193 174.700 -0.187 0.000 1.036 42 T CA 1.396 63.382 62.100 -0.189 0.000 1.148 42 T CB -0.181 68.644 68.868 -0.072 0.000 0.863 42 T HN 0.096 nan 8.240 nan 0.000 0.436 43 N N 1.081 119.825 118.700 0.074 0.000 2.142 43 N HA -0.022 4.718 4.740 0.000 0.000 0.186 43 N C 1.858 177.415 175.510 0.078 0.000 1.023 43 N CA 0.965 54.120 53.050 0.175 0.000 0.852 43 N CB -0.217 38.401 38.487 0.220 0.000 0.998 43 N HN 0.441 nan 8.380 nan 0.000 0.424 44 K N 0.062 120.492 120.400 0.051 0.000 2.063 44 K HA -0.192 4.128 4.320 0.000 0.000 0.208 44 K C 2.018 178.633 176.600 0.025 0.000 1.048 44 K CA 1.183 57.496 56.287 0.042 0.000 0.928 44 K CB -0.369 32.159 32.500 0.047 0.000 0.713 44 K HN 0.226 nan 8.250 nan 0.000 0.442 45 Y N 0.534 120.760 120.300 -0.124 0.000 2.165 45 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 45 Y C 1.923 177.776 175.900 -0.079 0.000 1.155 45 Y CA 1.563 59.568 58.100 -0.159 0.000 1.164 45 Y CB -0.260 38.018 38.460 -0.304 0.000 0.978 45 Y HN 0.032 nan 8.280 nan 0.000 0.513 46 Y N -0.621 119.658 120.300 -0.034 0.000 2.181 46 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 46 Y C 2.358 178.176 175.900 -0.137 0.000 1.146 46 Y CA 1.231 59.258 58.100 -0.122 0.000 1.164 46 Y CB -1.248 37.189 38.460 -0.037 0.000 0.982 46 Y HN 0.261 nan 8.280 nan 0.000 0.515 47 L N -0.348 120.917 121.223 0.070 0.000 1.970 47 L HA -0.224 4.116 4.340 0.000 0.000 0.212 47 L C 2.288 179.146 176.870 -0.021 0.000 1.071 47 L CA 2.413 57.271 54.840 0.030 0.000 0.751 47 L CB -1.235 40.848 42.059 0.040 0.000 0.889 47 L HN 0.181 nan 8.230 nan 0.000 0.432 48 T N -0.155 114.362 114.554 -0.062 0.000 2.737 48 T HA -0.201 4.150 4.350 0.000 0.000 0.269 48 T C 1.401 176.022 174.700 -0.130 0.000 1.040 48 T CA 1.998 64.047 62.100 -0.085 0.000 1.142 48 T CB -0.471 68.340 68.868 -0.094 0.000 0.861 48 T HN 0.368 nan 8.240 nan 0.000 0.456 49 N N 0.667 119.226 118.700 -0.234 0.000 2.322 49 N HA 0.156 4.896 4.740 0.000 0.000 0.194 49 N C -0.159 175.285 175.510 -0.111 0.000 1.126 49 N CA -0.082 52.833 53.050 -0.225 0.000 0.845 49 N CB 0.004 38.226 38.487 -0.441 0.000 0.976 49 N HN 0.351 nan 8.380 nan 0.000 0.475 50 Q N -0.778 118.985 119.800 -0.063 0.000 2.434 50 Q HA -0.218 4.122 4.340 0.000 0.000 0.299 50 Q C 0.379 176.372 176.000 -0.012 0.000 1.286 50 Q CA 0.331 56.120 55.803 -0.022 0.000 0.872 50 Q CB -1.906 26.818 28.738 -0.022 0.000 1.193 50 Q HN 0.535 nan 8.270 nan 0.000 0.466 51 I N -1.264 119.310 120.570 0.007 0.000 2.731 51 I HA 0.187 4.357 4.170 0.000 0.000 0.260 51 I C 0.956 177.118 176.117 0.075 0.000 1.138 51 I CA 0.919 62.239 61.300 0.033 0.000 1.461 51 I CB 0.367 38.395 38.000 0.047 0.000 1.128 51 I HN 0.388 nan 8.210 nan 0.000 0.438 52 A N -0.263 122.591 122.820 0.056 0.000 2.608 52 A HA 0.657 4.977 4.320 0.000 0.000 0.292 52 A C -1.412 176.224 177.584 0.087 0.000 1.066 52 A CA -0.392 51.697 52.037 0.087 0.000 0.676 52 A CB 1.306 20.274 19.000 -0.053 0.000 1.277 52 A HN -0.205 nan 8.150 nan 0.000 0.413 53 V N 1.816 121.789 119.914 0.099 0.000 2.276 53 V HA 0.455 4.575 4.120 0.000 0.000 0.268 53 V C -0.682 175.455 176.094 0.072 0.000 1.032 53 V CA 0.140 62.492 62.300 0.087 0.000 0.810 53 V CB -0.009 31.900 31.823 0.143 0.000 1.060 53 V HN 0.593 nan 8.190 nan 0.000 0.446 54 I N 3.658 124.206 120.570 -0.037 0.000 2.465 54 I HA 0.597 4.767 4.170 0.000 0.000 0.291 54 I C -0.605 175.382 176.117 -0.216 0.000 1.014 54 I CA -0.386 60.938 61.300 0.040 0.000 1.093 54 I CB 2.049 40.236 38.000 0.312 0.000 1.267 54 I HN 0.567 nan 8.210 nan 0.000 0.431 55 H N 3.530 122.680 119.070 0.134 0.000 2.768 55 H HA 0.374 4.930 4.556 0.000 0.000 0.371 55 H C -0.796 174.494 175.328 -0.063 0.000 1.151 55 H CA -1.005 55.086 56.048 0.072 0.000 1.165 55 H CB 1.864 31.639 29.762 0.021 0.000 1.722 55 H HN 0.360 nan 8.280 nan 0.000 0.543 56 K N 2.172 122.535 120.400 -0.061 0.000 2.322 56 K HA 0.162 4.482 4.320 0.000 0.000 0.283 56 K C -0.575 175.861 176.600 -0.272 0.000 1.042 56 K CA -0.491 55.491 56.287 -0.509 0.000 0.958 56 K CB 0.503 32.641 32.500 -0.603 0.000 0.984 56 K HN 0.486 nan 8.250 nan 0.000 0.473 57 K N 4.579 124.789 120.400 -0.316 0.000 2.355 57 K HA 0.111 4.431 4.320 0.000 0.000 0.270 57 K C -2.270 174.218 176.600 -0.187 0.000 1.003 57 K CA -1.443 54.724 56.287 -0.199 0.000 0.957 57 K CB 0.360 32.749 32.500 -0.186 0.000 0.939 57 K HN 0.475 nan 8.250 nan 0.000 0.482 58 P HA -0.068 nan 4.420 nan 0.000 0.267 58 P C -0.529 176.678 177.300 -0.154 0.000 1.200 58 P CA -0.183 62.835 63.100 -0.136 0.000 0.772 58 P CB 0.467 32.096 31.700 -0.118 0.000 0.855 59 T N 1.348 115.800 114.554 -0.171 0.000 2.901 59 T HA 0.328 4.678 4.350 0.000 0.000 0.301 59 T C -2.217 172.339 174.700 -0.240 0.000 1.012 59 T CA -1.526 60.456 62.100 -0.196 0.000 1.135 59 T CB -0.383 68.360 68.868 -0.208 0.000 0.936 59 T HN 0.136 nan 8.240 nan 0.000 0.539 60 P HA 0.401 nan 4.420 nan 0.000 0.271 60 P C -1.160 175.994 177.300 -0.244 0.000 1.216 60 P CA -0.476 62.522 63.100 -0.169 0.000 0.771 60 P CB 0.706 32.346 31.700 -0.100 0.000 0.864 61 V N 3.411 123.203 119.914 -0.204 0.000 2.577 61 V HA 0.252 4.372 4.120 0.000 0.000 0.303 61 V C -0.108 175.948 176.094 -0.064 0.000 1.042 61 V CA -0.580 61.599 62.300 -0.201 0.000 0.872 61 V CB 1.814 33.475 31.823 -0.269 0.000 0.998 61 V HN 0.506 nan 8.190 nan 0.000 0.423 62 Q N 4.805 124.620 119.800 0.025 0.000 2.377 62 Q HA 0.500 4.840 4.340 0.000 0.000 0.249 62 Q C -0.408 175.658 176.000 0.111 0.000 1.005 62 Q CA -0.308 55.542 55.803 0.079 0.000 0.912 62 Q CB 0.777 29.590 28.738 0.125 0.000 1.223 62 Q HN 0.711 nan 8.270 nan 0.000 0.459 77 K N 4.149 124.562 120.400 0.020 0.000 2.121 77 K HA 0.455 4.775 4.320 0.000 0.000 0.235 77 K C 0.338 176.923 176.600 -0.025 0.000 1.200 77 K CA 0.610 56.901 56.287 0.006 0.000 1.115 77 K CB -0.444 32.056 32.500 0.001 0.000 1.474 77 K HN 0.872 nan 8.250 nan 0.000 0.295 78 E N 0.579 120.745 120.200 -0.057 0.000 4.027 78 E HA 0.663 5.013 4.350 0.000 0.000 0.301 78 E C -0.648 175.830 176.600 -0.203 0.000 0.824 78 E CA -0.093 56.222 56.400 -0.142 0.000 1.453 78 E CB 1.478 31.058 29.700 -0.201 0.000 2.320 78 E HN 0.483 nan 8.360 nan 0.000 0.484 79 A N 0.508 123.068 122.820 -0.433 0.000 2.480 79 A HA 0.592 4.912 4.320 0.000 0.000 0.289 79 A C -2.048 175.191 177.584 -0.575 0.000 1.044 79 A CA -0.495 51.350 52.037 -0.320 0.000 0.761 79 A CB 0.425 19.376 19.000 -0.082 0.000 1.289 79 A HN 0.395 nan 8.150 nan 0.000 0.401 80 Y N 1.472 121.860 120.300 0.147 0.000 2.331 80 Y HA 0.558 5.108 4.550 0.000 0.000 0.326 80 Y C -0.565 175.479 175.900 0.241 0.000 1.020 80 Y CA -1.198 57.009 58.100 0.178 0.000 1.136 80 Y CB 1.298 39.807 38.460 0.082 0.000 1.157 80 Y HN 0.581 nan 8.280 nan 0.000 0.444 81 F N 3.617 123.623 119.950 0.092 0.000 2.541 81 F HA 0.246 4.773 4.527 0.000 0.000 0.378 81 F C 0.594 176.413 175.800 0.031 0.000 1.068 81 F CA -1.012 57.010 58.000 0.036 0.000 1.199 81 F CB 0.388 39.394 39.000 0.010 0.000 1.091 81 F HN 0.345 nan 8.300 nan 0.000 0.555 82 K N 3.033 123.502 120.400 0.115 0.000 2.156 82 K HA 0.558 4.878 4.320 0.000 0.000 0.254 82 K C -0.914 175.692 176.600 0.010 0.000 0.950 82 K CA -1.120 55.198 56.287 0.051 0.000 0.849 82 K CB 1.526 34.039 32.500 0.021 0.000 1.100 82 K HN 0.651 nan 8.250 nan 0.000 0.434 83 Q N 1.098 120.884 119.800 -0.024 0.000 2.261 83 Q HA 0.248 4.588 4.340 0.000 0.000 0.252 83 Q C -0.546 175.427 176.000 -0.046 0.000 0.915 83 Q CA -0.814 54.958 55.803 -0.052 0.000 0.915 83 Q CB 1.343 30.008 28.738 -0.122 0.000 1.204 83 Q HN 0.729 nan 8.270 nan 0.000 0.421 84 S N 1.945 117.629 115.700 -0.026 0.000 2.614 84 S HA 0.161 4.631 4.470 0.000 0.000 0.265 84 S C 0.283 174.923 174.600 0.066 0.000 1.303 84 S CA -0.629 57.567 58.200 -0.006 0.000 1.000 84 S CB 1.384 64.555 63.200 -0.049 0.000 0.935 84 S HN 0.639 nan 8.310 nan 0.000 0.551 85 S N 0.669 116.424 115.700 0.092 0.000 2.710 85 S HA 0.264 4.734 4.470 0.000 0.000 0.224 85 S C 0.253 174.855 174.600 0.002 0.000 0.948 85 S CA -0.159 58.145 58.200 0.174 0.000 0.949 85 S CB -0.383 62.895 63.200 0.130 0.000 0.778 85 S HN 0.792 nan 8.310 nan 0.000 0.498 86 T N 1.389 115.877 114.554 -0.111 0.000 2.864 86 T HA 0.431 4.781 4.350 0.000 0.000 0.299 86 T C -0.146 174.400 174.700 -0.256 0.000 1.166 86 T CA -0.654 61.192 62.100 -0.422 0.000 1.007 86 T CB 1.624 70.195 68.868 -0.495 0.000 1.219 86 T HN 0.256 nan 8.240 nan 0.000 0.506 87 T N 0.309 114.691 114.554 -0.287 0.000 2.813 87 T HA 0.264 4.614 4.350 0.000 0.000 0.297 87 T C 0.511 175.119 174.700 -0.154 0.000 1.036 87 T CA -0.368 61.676 62.100 -0.094 0.000 1.044 87 T CB 0.437 69.304 68.868 -0.000 0.000 0.993 87 T HN 0.419 nan 8.240 nan 0.000 0.535 88 D N -0.403 119.910 120.400 -0.144 0.000 2.323 88 D HA 0.102 4.743 4.640 0.000 0.000 0.209 88 D C -0.395 175.551 176.300 -0.590 0.000 0.973 88 D CA 0.989 54.794 54.000 -0.326 0.000 0.874 88 D CB -0.051 40.547 40.800 -0.337 0.000 0.930 88 D HN 0.625 nan 8.370 nan 0.000 0.521 89 Y N 0.457 120.460 120.300 -0.496 0.000 2.376 89 Y HA 0.354 4.904 4.550 0.000 0.000 0.340 89 Y C 0.430 175.978 175.900 -0.587 0.000 0.965 89 Y CA -1.188 56.480 58.100 -0.721 0.000 1.078 89 Y CB 1.555 38.985 38.460 -1.717 0.000 1.193 89 Y HN -0.184 nan 8.280 nan 0.000 0.452 90 N N 0.658 119.232 118.700 -0.209 0.000 2.934 90 N HA 0.835 5.576 4.740 0.000 0.000 0.253 90 N C -0.625 174.843 175.510 -0.069 0.000 1.466 90 N CA -0.263 52.669 53.050 -0.197 0.000 0.858 90 N CB 1.816 40.185 38.487 -0.196 0.000 1.459 90 N HN 0.870 nan 8.380 nan 0.000 0.532 91 G N -0.679 108.039 108.800 -0.137 0.000 2.367 91 G HA2 0.351 4.312 3.960 0.000 0.000 0.272 91 G HA3 0.351 4.312 3.960 0.000 0.000 0.272 91 G C -1.984 172.925 174.900 0.016 0.000 1.271 91 G CA -0.340 44.777 45.100 0.027 0.000 0.893 91 G HN 0.852 nan 8.290 nan 0.000 0.485 92 I N -0.485 120.153 120.570 0.113 0.000 2.647 92 I HA 0.814 4.984 4.170 0.000 0.000 0.295 92 I C -1.919 174.318 176.117 0.199 0.000 1.078 92 I CA -1.325 60.062 61.300 0.144 0.000 1.048 92 I CB 2.276 40.355 38.000 0.132 0.000 1.239 92 I HN 0.760 nan 8.210 nan 0.000 0.421 93 Y N 6.788 127.118 120.300 0.050 0.000 2.361 93 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 93 Y C -0.332 175.569 175.900 0.003 0.000 1.044 93 Y CA -1.150 56.934 58.100 -0.027 0.000 1.085 93 Y CB 1.121 39.537 38.460 -0.074 0.000 1.194 93 Y HN 0.660 nan 8.280 nan 0.000 0.438 94 K N 5.016 125.079 120.400 -0.562 0.000 3.278 94 K HA -0.229 4.092 4.320 0.000 0.000 0.270 94 K C 0.960 177.534 176.600 -0.043 0.000 0.955 94 K CA 1.178 57.199 56.287 -0.443 0.000 0.723 94 K CB -1.476 30.494 32.500 -0.884 0.000 1.382 94 K HN 1.447 nan 8.250 nan 0.000 0.461 95 G N -0.402 108.402 108.800 0.008 0.000 2.212 95 G HA2 -0.350 3.610 3.960 0.000 0.000 0.266 95 G HA3 -0.350 3.610 3.960 0.000 0.000 0.266 95 G C 0.016 174.994 174.900 0.132 0.000 0.978 95 G CA 0.709 45.852 45.100 0.072 0.000 0.632 95 G HN 0.338 nan 8.290 nan 0.000 0.537 96 R N -0.645 119.971 120.500 0.195 0.000 2.598 96 R HA 0.509 4.849 4.340 0.000 0.000 0.279 96 R C -0.560 175.894 176.300 0.256 0.000 0.984 96 R CA -0.907 55.333 56.100 0.233 0.000 0.999 96 R CB 1.110 31.576 30.300 0.277 0.000 1.114 96 R HN 0.238 nan 8.270 nan 0.000 0.493 97 Y N 2.841 123.215 120.300 0.124 0.000 2.336 97 Y HA 0.232 4.782 4.550 0.000 0.000 0.335 97 Y C -0.468 175.520 175.900 0.147 0.000 1.046 97 Y CA -0.369 57.803 58.100 0.121 0.000 1.198 97 Y CB 0.588 39.095 38.460 0.077 0.000 1.182 97 Y HN 0.321 nan 8.280 nan 0.000 0.502 98 I N 6.386 126.749 120.570 -0.344 0.000 2.493 98 I HA 0.357 4.527 4.170 0.000 0.000 0.298 98 I C -0.753 175.148 176.117 -0.360 0.000 0.998 98 I CA -0.746 60.483 61.300 -0.117 0.000 1.137 98 I CB 1.648 39.764 38.000 0.195 0.000 1.310 98 I HN 0.656 nan 8.210 nan 0.000 0.445 99 D N 6.697 127.007 120.400 -0.150 0.000 2.977 99 D HA 0.542 5.182 4.640 0.000 0.000 0.220 99 D C -1.739 174.417 176.300 -0.240 0.000 1.267 99 D CA -0.077 53.815 54.000 -0.180 0.000 0.884 99 D CB 2.429 43.238 40.800 0.015 0.000 1.667 99 D HN 0.332 nan 8.370 nan 0.000 0.536 100 F N 0.656 120.339 119.950 -0.444 0.000 2.693 100 F HA 0.690 5.217 4.527 0.000 0.000 0.309 100 F C -1.229 174.423 175.800 -0.246 0.000 1.129 100 F CA -0.985 56.605 58.000 -0.684 0.000 0.948 100 F CB 1.352 39.399 39.000 -1.588 0.000 1.315 100 F HN 0.040 nan 8.300 nan 0.000 0.447 101 E N 1.333 121.521 120.200 -0.020 0.000 2.235 101 E HA 0.835 5.185 4.350 0.000 0.000 0.265 101 E C -1.539 175.211 176.600 0.250 0.000 0.940 101 E CA -0.975 55.522 56.400 0.161 0.000 0.819 101 E CB 2.114 31.950 29.700 0.227 0.000 1.206 101 E HN 1.045 nan 8.360 nan 0.000 0.409 102 A N 3.335 126.332 122.820 0.295 0.000 2.374 102 A HA 0.751 5.071 4.320 0.000 0.000 0.305 102 A C -1.253 176.460 177.584 0.215 0.000 1.053 102 A CA -0.829 51.335 52.037 0.213 0.000 0.726 102 A CB 1.044 20.113 19.000 0.115 0.000 1.229 102 A HN 0.337 nan 8.150 nan 0.000 0.431 103 K N 1.780 122.280 120.400 0.166 0.000 2.468 103 K HA 0.445 4.765 4.320 0.000 0.000 0.252 103 K C -1.259 175.400 176.600 0.098 0.000 0.932 103 K CA -0.484 55.883 56.287 0.133 0.000 0.794 103 K CB 2.551 35.141 32.500 0.150 0.000 1.241 103 K HN 0.780 nan 8.250 nan 0.000 0.428 104 E N 1.796 122.050 120.200 0.090 0.000 2.129 104 E HA 0.228 4.578 4.350 0.000 0.000 0.268 104 E C -1.179 175.468 176.600 0.078 0.000 0.900 104 E CA -0.224 56.211 56.400 0.058 0.000 0.755 104 E CB 1.752 31.474 29.700 0.037 0.000 1.117 104 E HN 0.474 nan 8.360 nan 0.000 0.410 105 T N 2.862 117.466 114.554 0.083 0.000 2.823 105 T HA 0.282 4.633 4.350 0.000 0.000 0.279 105 T C 0.613 175.328 174.700 0.025 0.000 0.998 105 T CA -0.625 61.516 62.100 0.069 0.000 0.994 105 T CB 0.543 69.495 68.868 0.140 0.000 0.960 105 T HN 0.455 nan 8.240 nan 0.000 0.448 106 K N 3.216 123.637 120.400 0.035 0.000 2.437 106 K HA 0.175 4.495 4.320 0.000 0.000 0.198 106 K C 0.727 177.376 176.600 0.081 0.000 1.024 106 K CA -0.598 55.718 56.287 0.048 0.000 1.148 106 K CB 0.057 32.580 32.500 0.038 0.000 0.860 106 K HN 0.327 nan 8.250 nan 0.000 0.515 107 N N 2.085 120.844 118.700 0.099 0.000 2.479 107 N HA -0.006 4.735 4.740 0.000 0.000 0.257 107 N C -0.097 175.589 175.510 0.293 0.000 1.232 107 N CA 0.322 53.465 53.050 0.156 0.000 0.920 107 N CB 1.051 39.628 38.487 0.151 0.000 1.105 107 N HN 0.050 nan 8.380 nan 0.000 0.444 108 K N 0.883 121.434 120.400 0.251 0.000 2.354 108 K HA 0.156 4.476 4.320 0.000 0.000 0.194 108 K C 1.122 177.801 176.600 0.132 0.000 1.038 108 K CA 0.500 56.939 56.287 0.254 0.000 1.052 108 K CB 0.588 33.164 32.500 0.127 0.000 0.861 108 K HN 0.512 nan 8.250 nan 0.000 0.535 109 T N -1.126 113.515 114.554 0.145 0.000 3.087 109 T HA 0.093 4.444 4.350 0.000 0.000 0.237 109 T C 0.771 175.502 174.700 0.052 0.000 0.990 109 T CA 0.171 62.274 62.100 0.005 0.000 1.160 109 T CB 0.268 69.149 68.868 0.022 0.000 0.923 109 T HN 0.195 nan 8.240 nan 0.000 0.442 110 S N 0.630 116.473 115.700 0.238 0.000 2.715 110 S HA 0.746 5.217 4.470 0.000 0.000 0.307 110 S C -1.466 173.396 174.600 0.436 0.000 1.119 110 S CA -0.964 57.407 58.200 0.284 0.000 0.937 110 S CB 1.628 64.901 63.200 0.123 0.000 1.150 110 S HN 0.229 nan 8.310 nan 0.000 0.521 111 F N 3.083 123.131 119.950 0.163 0.000 2.382 111 F HA 0.569 5.096 4.527 0.000 0.000 0.361 111 F C -2.710 173.103 175.800 0.020 0.000 1.109 111 F CA -2.494 55.528 58.000 0.037 0.000 1.031 111 F CB 1.568 40.551 39.000 -0.028 0.000 1.234 111 F HN 0.333 nan 8.300 nan 0.000 0.445 112 P HA 0.052 nan 4.420 nan 0.000 0.268 112 P C 0.500 177.420 177.300 -0.634 0.000 1.205 112 P CA 0.087 62.933 63.100 -0.423 0.000 0.771 112 P CB 1.440 32.961 31.700 -0.298 0.000 0.858 113 L N 1.573 122.644 121.223 -0.253 0.000 2.599 113 L HA -0.083 4.257 4.340 0.000 0.000 0.230 113 L C 2.903 179.812 176.870 0.064 0.000 1.141 113 L CA 0.878 55.710 54.840 -0.013 0.000 0.877 113 L CB -0.957 41.214 42.059 0.188 0.000 1.009 113 L HN 0.394 nan 8.230 nan 0.000 0.447 114 Q N 0.002 119.752 119.800 -0.082 0.000 2.364 114 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 114 Q C 1.673 177.639 176.000 -0.057 0.000 0.977 114 Q CA 1.633 57.422 55.803 -0.023 0.000 0.885 114 Q CB -0.851 27.848 28.738 -0.065 0.000 0.941 114 Q HN 0.563 nan 8.270 nan 0.000 0.464 115 N N -0.795 117.748 118.700 -0.262 0.000 2.381 115 N HA 0.019 4.759 4.740 0.000 0.000 0.182 115 N C -0.685 174.587 175.510 -0.397 0.000 1.025 115 N CA 0.533 53.342 53.050 -0.402 0.000 0.888 115 N CB 0.095 38.186 38.487 -0.661 0.000 0.965 115 N HN 0.521 nan 8.380 nan 0.000 0.438 116 F N 0.224 120.289 119.950 0.191 0.000 2.482 116 F HA 0.280 4.807 4.527 0.000 0.000 0.331 116 F C 0.830 176.750 175.800 0.200 0.000 1.115 116 F CA -1.214 56.875 58.000 0.148 0.000 0.955 116 F CB 0.921 39.942 39.000 0.036 0.000 1.136 116 F HN -0.066 nan 8.300 nan 0.000 0.452 117 H N 2.282 121.495 119.070 0.238 0.000 2.547 117 H HA 0.121 4.677 4.556 0.000 0.000 0.362 117 H C 0.024 175.417 175.328 0.108 0.000 1.181 117 H CA -0.251 55.911 56.048 0.190 0.000 1.376 117 H CB 1.408 31.230 29.762 0.099 0.000 1.488 117 H HN 0.682 nan 8.280 nan 0.000 0.583 118 D N 1.173 121.219 120.400 -0.590 0.000 2.144 118 D HA -0.145 4.495 4.640 0.000 0.000 0.199 118 D C 1.676 177.872 176.300 -0.174 0.000 0.984 118 D CA 1.265 55.100 54.000 -0.275 0.000 0.834 118 D CB -0.085 40.648 40.800 -0.113 0.000 0.955 118 D HN 0.575 nan 8.370 nan 0.000 0.465 119 H N 0.605 119.463 119.070 -0.354 0.000 2.353 119 H HA -0.030 4.526 4.556 0.000 0.000 0.300 119 H C 2.035 177.367 175.328 0.008 0.000 1.090 119 H CA 1.141 57.180 56.048 -0.015 0.000 1.327 119 H CB -0.266 29.633 29.762 0.228 0.000 1.383 119 H HN 0.271 nan 8.280 nan 0.000 0.508 120 Q N -0.420 119.470 119.800 0.151 0.000 2.050 120 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 120 Q C 2.135 178.122 176.000 -0.022 0.000 0.980 120 Q CA 1.192 57.043 55.803 0.079 0.000 0.840 120 Q CB 0.046 28.846 28.738 0.103 0.000 0.898 120 Q HN 0.372 nan 8.270 nan 0.000 0.424 121 I N 0.889 121.327 120.570 -0.221 0.000 2.127 121 I HA -0.258 3.912 4.170 0.000 0.000 0.241 121 I C 2.367 178.332 176.117 -0.253 0.000 1.075 121 I CA 1.536 62.620 61.300 -0.359 0.000 1.334 121 I CB -1.215 36.258 38.000 -0.878 0.000 1.040 121 I HN 0.252 nan 8.210 nan 0.000 0.405 122 E N 0.605 120.683 120.200 -0.203 0.000 2.085 122 E HA -0.271 4.079 4.350 0.000 0.000 0.194 122 E C 2.364 178.901 176.600 -0.104 0.000 0.994 122 E CA 1.488 57.785 56.400 -0.172 0.000 0.801 122 E CB -0.518 29.102 29.700 -0.134 0.000 0.743 122 E HN 0.501 nan 8.360 nan 0.000 0.453 123 H N 0.076 119.083 119.070 -0.105 0.000 2.319 123 H HA -0.152 4.404 4.556 0.000 0.000 0.299 123 H C 1.971 177.291 175.328 -0.013 0.000 1.092 123 H CA 2.113 58.129 56.048 -0.052 0.000 1.302 123 H CB -0.153 29.597 29.762 -0.021 0.000 1.373 123 H HN 0.267 nan 8.280 nan 0.000 0.497 124 M N 0.510 120.089 119.600 -0.035 0.000 2.108 124 M HA -0.178 4.302 4.480 0.000 0.000 0.261 124 M C 2.503 178.892 176.300 0.147 0.000 1.066 124 M CA 1.688 57.028 55.300 0.066 0.000 1.107 124 M CB -0.185 32.565 32.600 0.249 0.000 1.356 124 M HN 0.182 nan 8.290 nan 0.000 0.406 125 K N 0.204 120.559 120.400 -0.075 0.000 2.057 125 K HA -0.190 4.130 4.320 0.000 0.000 0.207 125 K C 2.035 178.579 176.600 -0.093 0.000 1.049 125 K CA 1.501 57.662 56.287 -0.210 0.000 0.931 125 K CB -0.209 31.992 32.500 -0.498 0.000 0.714 125 K HN 0.421 nan 8.250 nan 0.000 0.440 126 Q N 0.297 120.011 119.800 -0.143 0.000 2.084 126 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 126 Q C 2.192 178.111 176.000 -0.135 0.000 0.978 126 Q CA 1.512 57.233 55.803 -0.136 0.000 0.844 126 Q CB -0.135 28.510 28.738 -0.155 0.000 0.898 126 Q HN 0.094 nan 8.270 nan 0.000 0.426 127 V N 1.152 120.953 119.914 -0.189 0.000 2.295 127 V HA -0.291 3.829 4.120 0.000 0.000 0.246 127 V C 2.245 178.338 176.094 -0.001 0.000 1.049 127 V CA 1.995 64.222 62.300 -0.122 0.000 1.024 127 V CB -0.534 31.237 31.823 -0.087 0.000 0.648 127 V HN 0.267 nan 8.190 nan 0.000 0.447 128 K N 1.433 121.869 120.400 0.060 0.000 2.009 128 K HA -0.153 4.168 4.320 0.000 0.000 0.210 128 K C 2.059 178.703 176.600 0.074 0.000 1.049 128 K CA 2.085 58.441 56.287 0.115 0.000 0.929 128 K CB -0.968 31.676 32.500 0.240 0.000 0.714 128 K HN 0.358 nan 8.250 nan 0.000 0.440 129 A N 0.562 123.408 122.820 0.043 0.000 2.024 129 A HA -0.169 4.152 4.320 0.000 0.000 0.220 129 A C 1.772 179.353 177.584 -0.004 0.000 1.164 129 A CA 1.575 53.622 52.037 0.015 0.000 0.643 129 A CB -0.462 18.531 19.000 -0.011 0.000 0.806 129 A HN 0.482 nan 8.150 nan 0.000 0.451 130 Q N -0.518 119.268 119.800 -0.025 0.000 2.415 130 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 130 Q C -0.567 175.424 176.000 -0.015 0.000 0.946 130 Q CA 0.456 56.234 55.803 -0.042 0.000 0.951 130 Q CB 0.034 28.713 28.738 -0.097 0.000 1.026 130 Q HN 0.617 nan 8.270 nan 0.000 0.510 131 D N -0.153 120.257 120.400 0.016 0.000 2.835 131 D HA -0.123 4.518 4.640 0.000 0.000 0.230 131 D C 0.302 176.635 176.300 0.055 0.000 1.130 131 D CA 1.108 55.130 54.000 0.037 0.000 0.738 131 D CB -1.166 39.649 40.800 0.024 0.000 1.090 131 D HN 0.402 nan 8.370 nan 0.000 0.433 132 G N -0.194 108.653 108.800 0.078 0.000 2.528 132 G HA2 0.594 4.554 3.960 0.000 0.000 0.289 132 G HA3 0.594 4.554 3.960 0.000 0.000 0.289 132 G C 0.311 175.261 174.900 0.083 0.000 1.192 132 G CA -0.640 44.554 45.100 0.157 0.000 0.921 132 G HN 0.224 nan 8.290 nan 0.000 0.512 133 I N 0.209 120.813 120.570 0.057 0.000 2.312 133 I HA 0.315 4.485 4.170 0.000 0.000 0.290 133 I C -0.220 175.944 176.117 0.078 0.000 1.008 133 I CA -0.269 60.957 61.300 -0.123 0.000 1.226 133 I CB 1.169 39.025 38.000 -0.239 0.000 1.371 133 I HN 0.295 nan 8.210 nan 0.000 0.468 134 C N 8.010 127.378 119.300 0.113 0.000 2.698 134 C HA 0.871 5.331 4.460 0.000 0.000 0.309 134 C C -0.726 174.350 174.990 0.143 0.000 1.186 134 C CA -0.509 58.556 59.018 0.078 0.000 1.474 134 C CB 0.828 28.599 27.740 0.052 0.000 2.020 134 C HN 0.771 nan 8.230 nan 0.000 0.474 135 F N 3.235 123.092 119.950 -0.156 0.000 3.122 135 F HA 0.747 5.274 4.527 0.000 0.000 0.325 135 F C -1.114 174.522 175.800 -0.273 0.000 1.162 135 F CA -0.891 56.913 58.000 -0.326 0.000 0.876 135 F CB 0.679 39.234 39.000 -0.742 0.000 1.429 135 F HN 0.582 nan 8.300 nan 0.000 0.484 136 V N -0.179 119.653 119.914 -0.138 0.000 2.876 136 V HA 0.747 4.867 4.120 0.000 0.000 0.312 136 V C -0.957 175.129 176.094 -0.014 0.000 1.085 136 V CA -0.999 61.248 62.300 -0.087 0.000 0.945 136 V CB 1.760 33.563 31.823 -0.033 0.000 1.017 136 V HN 0.858 nan 8.190 nan 0.000 0.428 137 I N 4.195 124.768 120.570 0.006 0.000 2.339 137 I HA 0.519 4.689 4.170 0.000 0.000 0.290 137 I C -0.689 175.439 176.117 0.018 0.000 0.994 137 I CA -0.380 60.917 61.300 -0.005 0.000 1.191 137 I CB 1.702 39.647 38.000 -0.092 0.000 1.343 137 I HN 0.534 nan 8.210 nan 0.000 0.458 138 I N 5.160 125.729 120.570 -0.002 0.000 2.389 138 I HA 0.169 4.339 4.170 0.000 0.000 0.288 138 I C 0.132 176.216 176.117 -0.055 0.000 0.999 138 I CA -0.237 60.996 61.300 -0.112 0.000 1.129 138 I CB 1.918 39.714 38.000 -0.340 0.000 1.288 138 I HN 0.466 nan 8.210 nan 0.000 0.444 139 S N 6.243 121.896 115.700 -0.080 0.000 2.415 139 S HA 0.816 5.286 4.470 0.000 0.000 0.313 139 S C -0.491 174.032 174.600 -0.128 0.000 1.067 139 S CA -0.287 57.864 58.200 -0.082 0.000 1.099 139 S CB 0.172 63.347 63.200 -0.041 0.000 0.991 139 S HN 0.708 nan 8.310 nan 0.000 0.491 140 A N 3.503 126.209 122.820 -0.189 0.000 2.594 140 A HA 0.739 5.059 4.320 0.000 0.000 0.295 140 A C -0.260 177.158 177.584 -0.276 0.000 1.071 140 A CA -0.823 50.948 52.037 -0.444 0.000 0.685 140 A CB 0.243 18.637 19.000 -1.010 0.000 1.285 140 A HN 1.298 nan 8.150 nan 0.000 0.405 141 F N 0.608 120.645 119.950 0.145 0.000 3.071 141 F HA -0.243 4.284 4.527 0.000 0.000 0.295 141 F C 0.393 176.239 175.800 0.077 0.000 0.919 141 F CA 0.757 58.833 58.000 0.127 0.000 1.050 141 F CB -1.692 37.421 39.000 0.189 0.000 1.040 141 F HN 0.779 nan 8.300 nan 0.000 0.692 142 D N -0.409 120.081 120.400 0.151 0.000 2.955 142 D HA -0.227 4.413 4.640 0.000 0.000 0.226 142 D C 0.471 176.769 176.300 -0.004 0.000 1.178 142 D CA 1.637 55.674 54.000 0.062 0.000 0.808 142 D CB -0.476 40.365 40.800 0.068 0.000 1.099 142 D HN 0.729 nan 8.370 nan 0.000 0.421 143 Q N -1.301 118.460 119.800 -0.066 0.000 2.587 143 Q HA 0.688 5.028 4.340 0.000 0.000 0.293 143 Q C -0.679 175.080 176.000 -0.402 0.000 1.083 143 Q CA -0.975 54.662 55.803 -0.277 0.000 0.792 143 Q CB 2.842 31.314 28.738 -0.443 0.000 1.484 143 Q HN -0.047 nan 8.270 nan 0.000 0.446 144 V N 1.346 120.969 119.914 -0.485 0.000 2.487 144 V HA 0.450 4.571 4.120 0.000 0.000 0.298 144 V C -1.546 174.297 176.094 -0.420 0.000 1.028 144 V CA -0.695 61.403 62.300 -0.336 0.000 0.860 144 V CB 0.997 32.736 31.823 -0.140 0.000 0.991 144 V HN 0.583 nan 8.190 nan 0.000 0.427 145 Y N 3.353 123.660 120.300 0.011 0.000 2.429 145 Y HA 0.555 5.105 4.550 0.001 0.000 0.342 145 Y C -0.438 175.537 175.900 0.126 0.000 1.004 145 Y CA -1.037 57.105 58.100 0.071 0.000 1.075 145 Y CB 1.922 40.395 38.460 0.023 0.000 1.214 145 Y HN 0.635 nan 8.280 nan 0.000 0.455 146 F N 5.005 125.085 119.950 0.217 0.000 2.350 146 F HA 0.501 5.029 4.527 0.000 0.000 0.365 146 F C -1.184 174.757 175.800 0.235 0.000 1.122 146 F CA -0.893 57.198 58.000 0.152 0.000 1.139 146 F CB 0.357 39.369 39.000 0.020 0.000 1.220 146 F HN 0.407 nan 8.300 nan 0.000 0.499 147 L N 6.753 128.084 121.223 0.179 0.000 2.276 147 L HA 0.364 4.705 4.340 0.000 0.000 0.286 147 L C -0.234 176.716 176.870 0.133 0.000 1.024 147 L CA -0.234 54.733 54.840 0.212 0.000 0.826 147 L CB 0.894 43.031 42.059 0.130 0.000 1.211 147 L HN 0.548 nan 8.230 nan 0.000 0.422 148 E N 2.915 123.290 120.200 0.292 0.000 2.534 148 E HA -0.028 4.322 4.350 0.000 0.000 0.264 148 E C 0.991 177.599 176.600 0.013 0.000 0.981 148 E CA 0.619 57.164 56.400 0.241 0.000 0.948 148 E CB 0.832 30.707 29.700 0.293 0.000 0.934 148 E HN 0.820 nan 8.360 nan 0.000 0.459 149 A N 3.547 126.293 122.820 -0.123 0.000 1.930 149 A HA -0.231 4.089 4.320 0.000 0.000 0.217 149 A C 1.627 178.637 177.584 -0.958 0.000 1.175 149 A CA 1.625 53.305 52.037 -0.596 0.000 0.627 149 A CB -0.330 18.320 19.000 -0.584 0.000 0.815 149 A HN 0.763 nan 8.150 nan 0.000 0.443 150 D N -0.218 119.938 120.400 -0.407 0.000 2.268 150 D HA -0.225 4.415 4.640 0.000 0.000 0.189 150 D C 1.859 178.119 176.300 -0.067 0.000 1.010 150 D CA 2.062 55.980 54.000 -0.137 0.000 0.862 150 D CB -0.101 40.714 40.800 0.025 0.000 0.943 150 D HN 0.365 nan 8.370 nan 0.000 0.451 151 K N -0.577 119.820 120.400 -0.006 0.000 2.103 151 K HA 0.022 4.343 4.320 0.000 0.000 0.204 151 K C 1.853 178.587 176.600 0.222 0.000 1.052 151 K CA 0.204 56.550 56.287 0.099 0.000 0.945 151 K CB -0.345 32.268 32.500 0.189 0.000 0.722 151 K HN 0.121 nan 8.250 nan 0.000 0.443 152 L N -0.072 121.230 121.223 0.133 0.000 2.141 152 L HA -0.042 4.298 4.340 0.000 0.000 0.209 152 L C 1.414 178.520 176.870 0.394 0.000 1.094 152 L CA 1.540 56.546 54.840 0.275 0.000 0.763 152 L CB -0.277 41.799 42.059 0.029 0.000 0.908 152 L HN 0.020 nan 8.230 nan 0.000 0.437 153 F N -1.169 118.904 119.950 0.205 0.000 2.134 153 F HA -0.181 4.346 4.527 0.000 0.000 0.299 153 F C 2.456 178.383 175.800 0.212 0.000 1.097 153 F CA 1.020 59.133 58.000 0.188 0.000 1.264 153 F CB -1.664 37.405 39.000 0.115 0.000 1.001 153 F HN 0.201 nan 8.300 nan 0.000 0.479 154 Y N 0.295 120.715 120.300 0.199 0.000 2.053 154 Y HA -0.320 4.230 4.550 0.000 0.000 0.277 154 Y C 2.296 178.206 175.900 0.018 0.000 1.159 154 Y CA 1.702 59.796 58.100 -0.009 0.000 1.125 154 Y CB -1.062 37.229 38.460 -0.283 0.000 0.969 154 Y HN -0.054 nan 8.280 nan 0.000 0.492 155 F N -1.017 119.016 119.950 0.138 0.000 2.216 155 F HA -0.233 4.294 4.527 0.000 0.000 0.300 155 F C 2.509 178.364 175.800 0.091 0.000 1.085 155 F CA 1.455 59.484 58.000 0.048 0.000 1.326 155 F CB -1.085 38.074 39.000 0.265 0.000 1.027 155 F HN 0.339 nan 8.300 nan 0.000 0.497 156 W N 1.472 122.902 121.300 0.216 0.000 2.409 156 W HA -0.172 4.488 4.660 0.001 0.000 0.299 156 W C 1.394 177.939 176.519 0.043 0.000 1.203 156 W CA 1.629 59.067 57.345 0.156 0.000 1.298 156 W CB -0.286 29.297 29.460 0.204 0.000 1.127 156 W HN -0.011 nan 8.180 nan 0.000 0.528 157 D N 0.479 120.974 120.400 0.159 0.000 2.347 157 D HA -0.077 4.563 4.640 0.000 0.000 0.215 157 D C 2.249 178.464 176.300 -0.142 0.000 0.976 157 D CA 0.946 54.953 54.000 0.011 0.000 0.884 157 D CB 0.008 40.851 40.800 0.071 0.000 0.915 157 D HN 0.183 nan 8.370 nan 0.000 0.526 158 R N 1.209 121.551 120.500 -0.264 0.000 2.340 158 R HA 0.015 4.356 4.340 0.000 0.000 0.215 158 R C 1.637 177.833 176.300 -0.173 0.000 1.017 158 R CA 0.495 56.426 56.100 -0.282 0.000 1.111 158 R CB -0.793 29.235 30.300 -0.453 0.000 1.049 158 R HN 0.220 nan 8.270 nan 0.000 0.490 159 K N -0.584 119.696 120.400 -0.199 0.000 2.462 159 K HA 0.099 4.419 4.320 0.000 0.000 0.201 159 K C 0.364 176.856 176.600 -0.181 0.000 1.268 159 K CA 0.105 56.266 56.287 -0.211 0.000 0.933 159 K CB 0.849 33.148 32.500 -0.336 0.000 1.162 159 K HN 0.218 nan 8.250 nan 0.000 0.527 160 E N 1.213 121.307 120.200 -0.177 0.000 2.311 160 E HA 0.019 4.369 4.350 0.000 0.000 0.198 160 E C 0.432 176.997 176.600 -0.059 0.000 1.115 160 E CA 0.167 56.504 56.400 -0.105 0.000 1.140 160 E CB 1.018 30.675 29.700 -0.071 0.000 1.204 160 E HN 0.021 nan 8.360 nan 0.000 0.446 161 K N -1.345 119.016 120.400 -0.065 0.000 2.907 161 K HA 0.039 4.360 4.320 0.000 0.000 0.175 161 K C 0.866 177.441 176.600 -0.040 0.000 1.860 161 K CA 0.991 57.254 56.287 -0.040 0.000 1.404 161 K CB -0.541 31.940 32.500 -0.032 0.000 2.100 161 K HN 0.331 nan 8.250 nan 0.000 0.616 162 N N -0.563 118.102 118.700 -0.057 0.000 2.636 162 N HA 0.618 5.358 4.740 0.000 0.000 0.268 162 N C 0.670 176.145 175.510 -0.058 0.000 1.372 162 N CA -0.080 52.943 53.050 -0.047 0.000 0.852 162 N CB 0.566 39.029 38.487 -0.040 0.000 1.335 162 N HN 1.004 nan 8.380 nan 0.000 0.386 163 G N -2.616 106.150 108.800 -0.057 0.000 1.985 163 G HA2 0.678 4.638 3.960 0.000 0.000 0.303 163 G HA3 0.678 4.638 3.960 0.000 0.000 0.303 163 G C -0.173 174.696 174.900 -0.052 0.000 1.730 163 G CA 1.324 46.386 45.100 -0.064 0.000 1.057 163 G HN 1.024 nan 8.290 nan 0.000 0.515 164 R N 1.432 121.892 120.500 -0.067 0.000 2.818 164 R HA 0.948 5.288 4.340 0.000 0.000 0.098 164 R C -0.005 176.250 176.300 -0.074 0.000 0.924 164 R CA 0.963 57.034 56.100 -0.047 0.000 0.742 164 R CB 0.149 30.441 30.300 -0.013 0.000 0.639 164 R HN 0.970 nan 8.270 nan 0.000 0.355 165 K N -0.334 120.023 120.400 -0.073 0.000 2.551 165 K HA 0.660 4.980 4.320 0.000 0.000 0.269 165 K C -1.543 175.052 176.600 -0.009 0.000 0.949 165 K CA -0.197 56.078 56.287 -0.020 0.000 0.849 165 K CB 2.473 34.978 32.500 0.008 0.000 1.411 165 K HN 0.605 nan 8.250 nan 0.000 0.432 166 S N 1.433 117.144 115.700 0.019 0.000 2.661 166 S HA 0.604 5.075 4.470 0.000 0.000 0.285 166 S C -0.925 173.690 174.600 0.025 0.000 1.138 166 S CA -0.843 57.364 58.200 0.012 0.000 0.855 166 S CB 0.896 64.094 63.200 -0.004 0.000 1.136 166 S HN 0.505 nan 8.310 nan 0.000 0.484 167 I N 1.849 122.442 120.570 0.040 0.000 2.412 167 I HA 0.553 4.723 4.170 0.000 0.000 0.296 167 I C -0.041 176.116 176.117 0.067 0.000 0.987 167 I CA -0.794 60.456 61.300 -0.083 0.000 1.180 167 I CB 1.553 39.400 38.000 -0.256 0.000 1.340 167 I HN 0.596 nan 8.210 nan 0.000 0.455 168 R N 4.531 125.028 120.500 -0.005 0.000 2.514 168 R HA 0.398 4.738 4.340 0.000 0.000 0.301 168 R C 0.682 176.944 176.300 -0.064 0.000 0.962 168 R CA -0.796 55.310 56.100 0.010 0.000 0.882 168 R CB 1.818 32.117 30.300 -0.001 0.000 1.143 168 R HN 0.583 nan 8.270 nan 0.000 0.452 169 K N 2.653 122.901 120.400 -0.254 0.000 2.108 169 K HA -0.385 3.935 4.320 0.000 0.000 0.219 169 K C 1.717 178.200 176.600 -0.194 0.000 1.054 169 K CA 3.277 59.272 56.287 -0.487 0.000 0.945 169 K CB -0.833 31.230 32.500 -0.728 0.000 0.728 169 K HN 0.862 nan 8.250 nan 0.000 0.462 170 D N -1.426 118.895 120.400 -0.131 0.000 2.149 170 D HA -0.074 4.566 4.640 0.000 0.000 0.201 170 D C 2.037 178.322 176.300 -0.025 0.000 0.972 170 D CA 1.803 55.764 54.000 -0.066 0.000 0.835 170 D CB -0.873 39.903 40.800 -0.041 0.000 0.966 170 D HN 0.677 nan 8.370 nan 0.000 0.476 171 E N -0.190 120.009 120.200 -0.003 0.000 2.077 171 E HA 0.061 4.411 4.350 0.000 0.000 0.193 171 E C 2.103 178.717 176.600 0.024 0.000 0.989 171 E CA 1.278 57.722 56.400 0.074 0.000 0.800 171 E CB -0.710 29.049 29.700 0.098 0.000 0.746 171 E HN 0.469 nan 8.360 nan 0.000 0.452 172 L N 0.918 122.076 121.223 -0.109 0.000 2.005 172 L HA 0.051 4.391 4.340 0.000 0.000 0.207 172 L C 2.856 179.580 176.870 -0.244 0.000 1.072 172 L CA 2.907 57.621 54.840 -0.210 0.000 0.744 172 L CB -0.822 41.061 42.059 -0.294 0.000 0.895 172 L HN 0.456 nan 8.230 nan 0.000 0.433 173 E N -0.847 119.229 120.200 -0.205 0.000 2.209 173 E HA -0.266 4.084 4.350 0.000 0.000 0.196 173 E C 2.072 178.639 176.600 -0.056 0.000 0.993 173 E CA 1.449 57.790 56.400 -0.100 0.000 0.819 173 E CB -0.715 28.979 29.700 -0.010 0.000 0.745 173 E HN 0.643 nan 8.360 nan 0.000 0.477 174 E N -0.257 119.915 120.200 -0.048 0.000 2.170 174 E HA -0.085 4.265 4.350 0.000 0.000 0.191 174 E C 2.218 178.785 176.600 -0.055 0.000 0.981 174 E CA 1.672 58.050 56.400 -0.036 0.000 0.830 174 E CB 0.244 29.943 29.700 -0.002 0.000 0.775 174 E HN 0.703 nan 8.360 nan 0.000 0.470 175 T N -2.143 112.399 114.554 -0.019 0.000 3.023 175 T HA 0.436 4.786 4.350 0.000 0.000 0.249 175 T C 0.879 175.549 174.700 -0.051 0.000 1.050 175 T CA 0.235 62.340 62.100 0.008 0.000 1.088 175 T CB 0.390 69.377 68.868 0.197 0.000 0.946 175 T HN 0.134 nan 8.240 nan 0.000 0.480 176 A N 0.578 123.362 122.820 -0.059 0.000 2.252 176 A HA 0.706 5.026 4.320 0.000 0.000 0.305 176 A C -1.207 176.354 177.584 -0.039 0.000 1.097 176 A CA -0.891 51.176 52.037 0.052 0.000 0.849 176 A CB 0.390 19.436 19.000 0.077 0.000 1.142 176 A HN 0.452 nan 8.150 nan 0.000 0.499 177 Y N 0.833 121.284 120.300 0.251 0.000 2.331 177 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 177 Y C -1.961 174.064 175.900 0.207 0.000 0.992 177 Y CA -2.277 55.923 58.100 0.167 0.000 1.121 177 Y CB 1.453 39.922 38.460 0.016 0.000 1.184 177 Y HN 0.451 nan 8.280 nan 0.000 0.469 178 P HA 0.139 nan 4.420 nan 0.000 0.271 178 P C -0.526 176.811 177.300 0.061 0.000 1.220 178 P CA 0.259 63.413 63.100 0.091 0.000 0.768 178 P CB 1.080 32.809 31.700 0.049 0.000 0.848 179 I N 1.693 122.265 120.570 0.004 0.000 2.396 179 I HA 0.115 4.286 4.170 0.000 0.000 0.292 179 I C 0.902 177.004 176.117 -0.026 0.000 0.999 179 I CA -0.497 60.812 61.300 0.015 0.000 1.310 179 I CB 0.819 38.854 38.000 0.058 0.000 1.404 179 I HN 0.215 nan 8.210 nan 0.000 0.496 180 S N 6.765 122.449 115.700 -0.026 0.000 2.509 180 S HA 0.235 4.705 4.470 0.000 0.000 0.287 180 S C 0.007 174.579 174.600 -0.045 0.000 1.248 180 S CA -0.367 57.811 58.200 -0.037 0.000 1.089 180 S CB -0.133 63.042 63.200 -0.041 0.000 0.900 180 S HN 0.294 nan 8.310 nan 0.000 0.496 181 L N 3.511 124.705 121.223 -0.048 0.000 2.350 181 L HA 0.678 5.019 4.340 0.000 0.000 0.275 181 L C 0.946 177.785 176.870 -0.052 0.000 1.099 181 L CA -0.313 54.495 54.840 -0.053 0.000 0.808 181 L CB 1.054 43.085 42.059 -0.048 0.000 1.149 181 L HN 0.767 nan 8.230 nan 0.000 0.442 182 G N 0.304 109.062 108.800 -0.071 0.000 2.682 182 G HA2 0.177 4.138 3.960 0.000 0.000 0.303 182 G HA3 0.177 4.138 3.960 0.000 0.000 0.303 182 G C -0.742 174.123 174.900 -0.058 0.000 1.341 182 G CA -0.311 44.756 45.100 -0.056 0.000 0.784 182 G HN 0.446 nan 8.290 nan 0.000 0.497 183 Y N 0.226 120.447 120.300 -0.132 0.000 2.153 183 Y HA 0.503 5.054 4.550 0.000 0.000 0.289 183 Y C 1.126 176.899 175.900 -0.212 0.000 1.119 183 Y CA 1.650 59.670 58.100 -0.133 0.000 1.116 183 Y CB 0.140 38.539 38.460 -0.102 0.000 1.004 183 Y HN 0.768 nan 8.280 nan 0.000 0.501 184 A N 1.769 124.337 122.820 -0.420 0.000 2.530 184 A HA 0.481 4.801 4.320 0.000 0.000 0.279 184 A C -2.817 174.194 177.584 -0.954 0.000 1.109 184 A CA -1.277 50.286 52.037 -0.790 0.000 0.763 184 A CB 0.309 18.964 19.000 -0.575 0.000 1.257 184 A HN 0.193 nan 8.150 nan 0.000 0.424 185 P HA 0.306 nan 4.420 nan 0.000 0.277 185 P C 0.564 177.581 177.300 -0.472 0.000 1.240 185 P CA -0.433 62.143 63.100 -0.874 0.000 0.798 185 P CB 1.089 32.321 31.700 -0.780 0.000 0.979 186 R N 0.933 121.210 120.500 -0.372 0.000 2.070 186 R HA 0.050 4.390 4.340 0.000 0.000 0.233 186 R C 0.627 176.843 176.300 -0.141 0.000 1.137 186 R CA 1.217 57.182 56.100 -0.226 0.000 0.945 186 R CB -0.263 29.933 30.300 -0.174 0.000 0.845 186 R HN 0.498 nan 8.270 nan 0.000 0.430 187 I N 1.620 122.128 120.570 -0.103 0.000 2.464 187 I HA 0.070 4.240 4.170 0.000 0.000 0.277 187 I C -0.706 175.427 176.117 0.027 0.000 1.040 187 I CA -0.494 60.805 61.300 -0.002 0.000 1.153 187 I CB 1.546 39.590 38.000 0.072 0.000 1.274 187 I HN -0.122 nan 8.210 nan 0.000 0.469 188 D N 5.262 125.647 120.400 -0.024 0.000 2.671 188 D HA -0.028 4.612 4.640 0.000 0.000 0.228 188 D C 1.184 177.472 176.300 -0.019 0.000 1.102 188 D CA -0.010 53.970 54.000 -0.033 0.000 1.044 188 D CB 0.132 40.896 40.800 -0.061 0.000 1.113 188 D HN 0.510 nan 8.370 nan 0.000 0.480 189 Y N -0.405 119.915 120.300 0.033 0.000 2.373 189 Y HA -0.015 4.536 4.550 0.000 0.000 0.293 189 Y C 1.733 177.524 175.900 -0.182 0.000 1.129 189 Y CA 0.276 58.352 58.100 -0.041 0.000 1.226 189 Y CB -0.330 38.112 38.460 -0.029 0.000 1.000 189 Y HN 0.087 nan 8.280 nan 0.000 0.549 190 I N 0.399 120.597 120.570 -0.619 0.000 2.361 190 I HA -0.259 3.911 4.170 0.000 0.000 0.251 190 I C 2.627 178.455 176.117 -0.482 0.000 1.133 190 I CA 1.606 62.463 61.300 -0.738 0.000 1.413 190 I CB -1.117 36.151 38.000 -1.221 0.000 1.073 190 I HN 0.459 nan 8.210 nan 0.000 0.424 191 S N 1.119 116.633 115.700 -0.310 0.000 2.356 191 S HA -0.134 4.336 4.470 0.000 0.000 0.223 191 S C 2.010 176.441 174.600 -0.282 0.000 1.032 191 S CA 1.039 59.103 58.200 -0.227 0.000 1.005 191 S CB 0.027 63.138 63.200 -0.148 0.000 0.867 191 S HN 0.232 nan 8.310 nan 0.000 0.449 192 I N 1.869 122.206 120.570 -0.389 0.000 2.226 192 I HA -0.136 4.034 4.170 0.000 0.000 0.245 192 I C 2.281 177.994 176.117 -0.673 0.000 1.100 192 I CA 1.147 62.043 61.300 -0.673 0.000 1.374 192 I CB -1.498 35.821 38.000 -1.134 0.000 1.057 192 I HN 0.369 nan 8.210 nan 0.000 0.413 193 I N 0.483 120.770 120.570 -0.471 0.000 2.163 193 I HA -0.281 3.889 4.170 0.000 0.000 0.243 193 I C 2.659 178.863 176.117 0.146 0.000 1.085 193 I CA 1.300 62.557 61.300 -0.071 0.000 1.347 193 I CB -0.438 37.536 38.000 -0.043 0.000 1.044 193 I HN 0.212 nan 8.210 nan 0.000 0.408 194 E N 0.825 121.023 120.200 -0.002 0.000 2.070 194 E HA -0.250 4.100 4.350 0.000 0.000 0.197 194 E C 2.226 178.867 176.600 0.069 0.000 1.004 194 E CA 1.501 57.960 56.400 0.098 0.000 0.805 194 E CB -0.269 29.409 29.700 -0.038 0.000 0.744 194 E HN 0.573 nan 8.360 nan 0.000 0.451 195 Q N -0.084 119.657 119.800 -0.099 0.000 2.020 195 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 195 Q C 2.627 178.518 176.000 -0.182 0.000 0.982 195 Q CA 1.101 56.815 55.803 -0.148 0.000 0.838 195 Q CB -0.448 28.139 28.738 -0.252 0.000 0.899 195 Q HN 0.328 nan 8.270 nan 0.000 0.423 196 L N -1.046 119.989 121.223 -0.313 0.000 2.072 196 L HA -0.115 4.225 4.340 0.000 0.000 0.205 196 L C 1.697 178.266 176.870 -0.503 0.000 1.079 196 L CA 1.162 55.687 54.840 -0.525 0.000 0.752 196 L CB -0.232 41.309 42.059 -0.862 0.000 0.906 196 L HN 0.175 nan 8.230 nan 0.000 0.436 197 Y N -3.420 116.858 120.300 -0.037 0.000 2.445 197 Y HA 0.183 4.734 4.550 0.000 0.000 0.247 197 Y C 1.423 177.176 175.900 -0.245 0.000 1.129 197 Y CA -0.192 57.848 58.100 -0.101 0.000 1.251 197 Y CB 0.342 38.752 38.460 -0.083 0.000 1.176 197 Y HN -0.061 nan 8.280 nan 0.000 0.522 198 F N -2.053 117.959 119.950 0.103 0.000 2.531 198 F HA 0.299 4.826 4.527 0.000 0.000 0.273 198 F C 0.683 176.496 175.800 0.023 0.000 0.960 198 F CA 0.235 58.280 58.000 0.077 0.000 1.207 198 F CB 0.675 39.739 39.000 0.106 0.000 1.012 198 F HN -0.401 nan 8.300 nan 0.000 0.738 199 S N 1.092 116.901 115.700 0.181 0.000 2.689 199 S HA 0.245 4.716 4.470 0.000 0.000 0.151 199 S C -2.475 172.141 174.600 0.027 0.000 1.155 199 S CA -0.864 57.387 58.200 0.085 0.000 1.144 199 S CB 0.369 63.624 63.200 0.091 0.000 1.526 199 S HN -0.093 nan 8.310 nan 0.000 0.419 200 P HA 0.000 nan 4.420 nan 0.000 0.216 200 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 200 P CB 0.000 31.665 31.700 -0.058 0.000 0.726