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 3ise_1_T DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 3 G C 0.000 174.884 174.900 -0.027 0.000 0.946 3 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 4 D N 1.086 121.486 120.400 -0.002 0.000 2.648 4 D HA -0.079 4.564 4.640 0.005 0.000 0.229 4 D C 1.281 177.589 176.300 0.014 0.000 1.119 4 D CA 0.445 54.459 54.000 0.023 0.000 0.850 4 D CB 0.967 41.813 40.800 0.077 0.000 1.169 4 D HN 0.521 nan 8.370 nan 0.000 0.489 5 K N 3.669 124.067 120.400 -0.003 0.000 2.155 5 K HA -0.140 4.183 4.320 0.005 0.000 0.203 5 K C 1.721 178.281 176.600 -0.067 0.000 1.052 5 K CA 0.783 57.051 56.287 -0.032 0.000 0.948 5 K CB 0.188 32.668 32.500 -0.035 0.000 0.728 5 K HN 0.287 nan 8.250 nan 0.000 0.448 6 K N 0.094 120.447 120.400 -0.079 0.000 2.116 6 K HA -0.029 4.294 4.320 0.005 0.000 0.203 6 K C 1.904 178.357 176.600 -0.247 0.000 1.052 6 K CA 0.695 56.833 56.287 -0.249 0.000 0.952 6 K CB 0.184 32.448 32.500 -0.394 0.000 0.729 6 K HN -0.054 nan 8.250 nan 0.000 0.446 7 V N 1.841 121.738 119.914 -0.030 0.000 2.255 7 V HA -0.296 3.827 4.120 0.005 0.000 0.247 7 V C 2.091 178.215 176.094 0.050 0.000 1.051 7 V CA 1.834 64.192 62.300 0.096 0.000 1.018 7 V CB -0.356 31.551 31.823 0.139 0.000 0.641 7 V HN 0.312 nan 8.190 nan 0.000 0.445 8 I N -0.547 120.028 120.570 0.008 0.000 2.248 8 I HA -0.364 3.809 4.170 0.005 0.000 0.248 8 I C 2.611 178.713 176.117 -0.025 0.000 1.107 8 I CA 1.704 63.003 61.300 -0.001 0.000 1.373 8 I CB -0.434 37.556 38.000 -0.017 0.000 1.055 8 I HN 0.414 nan 8.210 nan 0.000 0.418 9 Q N -0.439 119.309 119.800 -0.086 0.000 2.083 9 Q HA -0.185 4.158 4.340 0.005 0.000 0.198 9 Q C 2.330 178.270 176.000 -0.100 0.000 0.969 9 Q CA 1.117 56.845 55.803 -0.125 0.000 0.838 9 Q CB -0.082 28.525 28.738 -0.219 0.000 0.900 9 Q HN 0.534 nan 8.270 nan 0.000 0.436 10 H N 0.589 119.608 119.070 -0.084 0.000 2.319 10 H HA -0.148 4.411 4.556 0.005 0.000 0.297 10 H C 2.177 177.489 175.328 -0.027 0.000 1.097 10 H CA 1.375 57.386 56.048 -0.062 0.000 1.285 10 H CB -0.330 29.389 29.762 -0.072 0.000 1.368 10 H HN 0.217 nan 8.280 nan 0.000 0.495 11 L N 0.420 121.711 121.223 0.114 0.000 1.989 11 L HA -0.205 4.138 4.340 0.005 0.000 0.211 11 L C 2.359 179.255 176.870 0.043 0.000 1.071 11 L CA 1.170 56.051 54.840 0.068 0.000 0.749 11 L CB -0.459 41.636 42.059 0.060 0.000 0.890 11 L HN 0.256 nan 8.230 nan 0.000 0.431 12 N N 0.058 118.773 118.700 0.024 0.000 2.364 12 N HA -0.193 4.550 4.740 0.005 0.000 0.183 12 N C 1.779 177.295 175.510 0.010 0.000 1.022 12 N CA 1.035 54.091 53.050 0.010 0.000 0.883 12 N CB 0.026 38.508 38.487 -0.007 0.000 0.965 12 N HN 0.368 nan 8.380 nan 0.000 0.438 13 K N 0.703 121.114 120.400 0.019 0.000 2.031 13 K HA -0.008 4.316 4.320 0.005 0.000 0.205 13 K C 1.826 178.444 176.600 0.031 0.000 1.049 13 K CA 0.594 56.895 56.287 0.024 0.000 0.939 13 K CB 0.133 32.659 32.500 0.043 0.000 0.717 13 K HN -0.062 nan 8.250 nan 0.000 0.438 14 I N 1.902 122.497 120.570 0.041 0.000 2.226 14 I HA -0.243 3.930 4.170 0.005 0.000 0.245 14 I C 2.353 178.487 176.117 0.028 0.000 1.100 14 I CA 0.870 62.189 61.300 0.032 0.000 1.374 14 I CB -1.286 36.730 38.000 0.028 0.000 1.057 14 I HN 0.290 nan 8.210 nan 0.000 0.413 15 L N 1.726 122.965 121.223 0.028 0.000 2.131 15 L HA -0.045 4.298 4.340 0.005 0.000 0.210 15 L C 2.258 179.135 176.870 0.013 0.000 1.092 15 L CA 2.092 56.947 54.840 0.025 0.000 0.759 15 L CB -1.336 40.737 42.059 0.022 0.000 0.903 15 L HN 0.190 nan 8.230 nan 0.000 0.435 16 G N -0.833 107.972 108.800 0.008 0.000 2.421 16 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 16 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 16 G C 1.390 176.286 174.900 -0.007 0.000 1.143 16 G CA 0.604 45.702 45.100 -0.003 0.000 0.784 16 G HN 0.461 nan 8.290 nan 0.000 0.541 17 N N 0.802 119.504 118.700 0.004 0.000 2.171 17 N HA -0.045 4.698 4.740 0.005 0.000 0.184 17 N C 2.107 177.616 175.510 -0.002 0.000 1.021 17 N CA 0.784 53.836 53.050 0.003 0.000 0.854 17 N CB -0.205 38.295 38.487 0.021 0.000 0.994 17 N HN 0.236 nan 8.380 nan 0.000 0.426 18 E N 1.100 121.313 120.200 0.021 0.000 2.110 18 E HA -0.061 4.292 4.350 0.005 0.000 0.193 18 E C 2.190 178.781 176.600 -0.016 0.000 0.988 18 E CA 0.376 56.798 56.400 0.037 0.000 0.804 18 E CB -0.300 29.452 29.700 0.087 0.000 0.745 18 E HN 0.380 nan 8.360 nan 0.000 0.458 19 L N 0.482 121.692 121.223 -0.022 0.000 2.191 19 L HA -0.156 4.187 4.340 0.005 0.000 0.212 19 L C 2.422 179.245 176.870 -0.078 0.000 1.103 19 L CA 0.726 55.539 54.840 -0.045 0.000 0.769 19 L CB -0.334 41.704 42.059 -0.035 0.000 0.908 19 L HN 0.103 nan 8.230 nan 0.000 0.438 20 I N -0.464 120.053 120.570 -0.087 0.000 2.162 20 I HA -0.219 3.954 4.170 0.005 0.000 0.238 20 I C 2.852 178.836 176.117 -0.222 0.000 1.076 20 I CA 0.979 62.205 61.300 -0.122 0.000 1.353 20 I CB -0.568 37.376 38.000 -0.094 0.000 1.063 20 I HN 0.153 nan 8.210 nan 0.000 0.408 21 A N 1.539 124.190 122.820 -0.282 0.000 1.896 21 A HA -0.278 4.045 4.320 0.005 0.000 0.220 21 A C 2.316 179.532 177.584 -0.614 0.000 1.206 21 A CA 2.108 53.761 52.037 -0.639 0.000 0.647 21 A CB -1.216 17.558 19.000 -0.376 0.000 0.828 21 A HN 0.422 nan 8.150 nan 0.000 0.455 22 I N -0.305 120.125 120.570 -0.233 0.000 2.113 22 I HA -0.361 3.813 4.170 0.005 0.000 0.242 22 I C 2.284 178.373 176.117 -0.047 0.000 1.064 22 I CA 1.912 63.164 61.300 -0.081 0.000 1.320 22 I CB -0.582 37.386 38.000 -0.054 0.000 1.028 22 I HN 0.371 nan 8.210 nan 0.000 0.406 23 N N 0.314 118.954 118.700 -0.101 0.000 2.142 23 N HA -0.218 4.525 4.740 0.005 0.000 0.186 23 N C 1.732 177.188 175.510 -0.091 0.000 1.023 23 N CA 1.064 54.071 53.050 -0.072 0.000 0.852 23 N CB -0.450 37.979 38.487 -0.097 0.000 0.998 23 N HN 0.430 nan 8.380 nan 0.000 0.424 24 Q N -0.490 119.176 119.800 -0.222 0.000 2.050 24 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 24 Q C 1.316 177.152 176.000 -0.274 0.000 0.980 24 Q CA 1.392 56.991 55.803 -0.340 0.000 0.840 24 Q CB -0.091 28.418 28.738 -0.382 0.000 0.898 24 Q HN 0.366 nan 8.270 nan 0.000 0.424 25 Y N -0.784 119.478 120.300 -0.063 0.000 2.242 25 Y HA -0.149 4.404 4.550 0.005 0.000 0.291 25 Y C 1.957 177.872 175.900 0.025 0.000 1.137 25 Y CA 0.481 58.608 58.100 0.045 0.000 1.181 25 Y CB -0.897 37.632 38.460 0.115 0.000 0.989 25 Y HN 0.200 nan 8.280 nan 0.000 0.527 26 F N -0.233 119.757 119.950 0.066 0.000 2.171 26 F HA -0.185 4.345 4.527 0.005 0.000 0.300 26 F C 2.193 177.995 175.800 0.003 0.000 1.090 26 F CA 0.900 58.919 58.000 0.032 0.000 1.293 26 F CB -0.411 38.577 39.000 -0.020 0.000 1.013 26 F HN 0.045 nan 8.300 nan 0.000 0.486 27 L N -0.028 121.271 121.223 0.127 0.000 2.005 27 L HA -0.195 4.148 4.340 0.005 0.000 0.207 27 L C 2.351 179.172 176.870 -0.081 0.000 1.072 27 L CA 2.070 56.916 54.840 0.011 0.000 0.744 27 L CB -1.317 40.692 42.059 -0.083 0.000 0.895 27 L HN 0.213 nan 8.230 nan 0.000 0.433 28 H N -1.564 117.416 119.070 -0.150 0.000 2.289 28 H HA -0.212 4.347 4.556 0.005 0.000 0.296 28 H C 2.463 177.558 175.328 -0.389 0.000 1.091 28 H CA 1.472 57.272 56.048 -0.414 0.000 1.274 28 H CB -0.176 29.373 29.762 -0.355 0.000 1.364 28 H HN 0.477 nan 8.280 nan 0.000 0.490 29 S N 0.449 116.176 115.700 0.046 0.000 2.369 29 S HA -0.259 4.214 4.470 0.005 0.000 0.225 29 S C 2.177 176.755 174.600 -0.036 0.000 1.043 29 S CA 1.718 59.973 58.200 0.092 0.000 1.074 29 S CB -0.091 63.065 63.200 -0.073 0.000 0.962 29 S HN 0.230 nan 8.310 nan 0.000 0.433 30 R N 0.407 120.820 120.500 -0.145 0.000 2.193 30 R HA 0.184 4.527 4.340 0.005 0.000 0.229 30 R C 2.283 178.464 176.300 -0.199 0.000 1.110 30 R CA 1.251 57.278 56.100 -0.123 0.000 0.988 30 R CB -0.589 29.684 30.300 -0.045 0.000 0.871 30 R HN 0.554 nan 8.270 nan 0.000 0.458 31 M N -1.896 117.497 119.600 -0.345 0.000 2.123 31 M HA -0.141 4.343 4.480 0.005 0.000 0.263 31 M C 1.373 177.187 176.300 -0.811 0.000 1.069 31 M CA 1.271 56.134 55.300 -0.729 0.000 1.133 31 M CB -0.228 31.819 32.600 -0.922 0.000 1.356 31 M HN 0.155 nan 8.290 nan 0.000 0.415 32 W N 1.233 122.300 121.300 -0.388 0.000 2.358 32 W HA -0.127 4.536 4.660 0.005 0.000 0.303 32 W C 1.972 178.469 176.519 -0.037 0.000 1.208 32 W CA 1.298 58.584 57.345 -0.097 0.000 1.274 32 W CB -1.563 27.917 29.460 0.032 0.000 1.138 32 W HN 0.417 nan 8.180 nan 0.000 0.515 33 N N 0.166 118.948 118.700 0.137 0.000 2.223 33 N HA -0.209 4.535 4.740 0.005 0.000 0.185 33 N C 1.287 176.825 175.510 0.046 0.000 1.016 33 N CA 1.539 54.635 53.050 0.076 0.000 0.863 33 N CB -0.427 38.070 38.487 0.017 0.000 0.983 33 N HN 0.053 nan 8.380 nan 0.000 0.429 34 D N 0.299 120.669 120.400 -0.051 0.000 2.097 34 D HA -0.164 4.480 4.640 0.005 0.000 0.195 34 D C 1.144 177.523 176.300 0.132 0.000 0.989 34 D CA 0.997 54.976 54.000 -0.035 0.000 0.827 34 D CB -0.035 40.654 40.800 -0.185 0.000 0.966 34 D HN 0.253 nan 8.370 nan 0.000 0.456 35 W N 0.263 121.623 121.300 0.100 0.000 2.961 35 W HA 0.337 5.001 4.660 0.006 0.000 0.240 35 W C 1.681 178.253 176.519 0.088 0.000 1.305 35 W CA 1.061 58.467 57.345 0.101 0.000 1.465 35 W CB -0.770 28.776 29.460 0.144 0.000 1.135 35 W HN 0.322 nan 8.180 nan 0.000 0.688 36 G N 0.126 109.086 108.800 0.267 0.000 2.157 36 G HA2 -0.287 3.676 3.960 0.005 0.000 0.239 36 G HA3 -0.287 3.676 3.960 0.005 0.000 0.239 36 G C 0.104 175.085 174.900 0.135 0.000 0.982 36 G CA -0.220 44.978 45.100 0.163 0.000 0.650 36 G HN 0.189 nan 8.290 nan 0.000 0.527 37 L N 0.646 121.996 121.223 0.212 0.000 2.512 37 L HA 0.347 4.691 4.340 0.005 0.000 0.247 37 L C 1.665 178.600 176.870 0.108 0.000 1.204 37 L CA -0.406 54.521 54.840 0.146 0.000 1.153 37 L CB 0.440 42.623 42.059 0.206 0.000 1.415 37 L HN 0.105 nan 8.230 nan 0.000 0.406 38 K N 0.270 120.713 120.400 0.072 0.000 2.366 38 K HA -0.017 4.306 4.320 0.005 0.000 0.198 38 K C 1.981 178.618 176.600 0.062 0.000 1.044 38 K CA 0.376 56.706 56.287 0.072 0.000 0.973 38 K CB 0.225 32.763 32.500 0.064 0.000 0.767 38 K HN 0.374 nan 8.250 nan 0.000 0.475 39 R N 0.966 121.491 120.500 0.042 0.000 2.093 39 R HA 0.012 4.355 4.340 0.005 0.000 0.224 39 R C 2.061 178.427 176.300 0.110 0.000 1.101 39 R CA 0.747 56.877 56.100 0.051 0.000 0.979 39 R CB -0.016 30.252 30.300 -0.054 0.000 0.877 39 R HN 0.131 nan 8.270 nan 0.000 0.441 40 L N -0.644 120.593 121.223 0.022 0.000 2.072 40 L HA -0.038 4.305 4.340 0.005 0.000 0.205 40 L C 2.519 179.436 176.870 0.077 0.000 1.079 40 L CA 1.361 56.088 54.840 -0.189 0.000 0.752 40 L CB -0.643 40.860 42.059 -0.928 0.000 0.906 40 L HN 0.359 nan 8.230 nan 0.000 0.436 41 G N -0.408 108.511 108.800 0.198 0.000 2.446 41 G HA2 -0.310 3.653 3.960 0.005 0.000 0.217 41 G HA3 -0.310 3.653 3.960 0.005 0.000 0.217 41 G C 1.693 176.688 174.900 0.160 0.000 1.168 41 G CA 0.885 46.145 45.100 0.267 0.000 0.771 41 G HN 0.479 nan 8.290 nan 0.000 0.551 42 A N -0.163 122.723 122.820 0.111 0.000 1.968 42 A HA 0.022 4.346 4.320 0.005 0.000 0.217 42 A C 2.050 179.766 177.584 0.219 0.000 1.169 42 A CA 1.883 53.972 52.037 0.087 0.000 0.638 42 A CB -0.577 18.474 19.000 0.085 0.000 0.812 42 A HN 0.598 nan 8.150 nan 0.000 0.446 43 H N -0.889 118.261 119.070 0.133 0.000 2.436 43 H HA -0.019 4.540 4.556 0.006 0.000 0.294 43 H C 1.976 177.332 175.328 0.047 0.000 1.048 43 H CA 1.674 57.774 56.048 0.087 0.000 1.353 43 H CB 0.113 29.865 29.762 -0.017 0.000 1.414 43 H HN 0.458 nan 8.280 nan 0.000 0.536 44 E N -0.242 120.090 120.200 0.220 0.000 2.072 44 E HA -0.198 4.156 4.350 0.005 0.000 0.190 44 E C 1.972 178.610 176.600 0.063 0.000 0.982 44 E CA 1.273 57.806 56.400 0.222 0.000 0.803 44 E CB -0.614 29.409 29.700 0.539 0.000 0.755 44 E HN 0.656 nan 8.360 nan 0.000 0.453 45 Y N 0.057 120.284 120.300 -0.121 0.000 2.193 45 Y HA -0.289 4.265 4.550 0.006 0.000 0.285 45 Y C 1.897 177.624 175.900 -0.287 0.000 1.166 45 Y CA 2.476 60.404 58.100 -0.287 0.000 1.181 45 Y CB -0.308 37.912 38.460 -0.399 0.000 0.976 45 Y HN 0.255 nan 8.280 nan 0.000 0.520 46 H N -0.439 118.612 119.070 -0.032 0.000 2.428 46 H HA -0.098 4.461 4.556 0.005 0.000 0.296 46 H C 2.065 177.200 175.328 -0.323 0.000 1.062 46 H CA 1.233 57.164 56.048 -0.195 0.000 1.350 46 H CB 0.119 29.774 29.762 -0.178 0.000 1.403 46 H HN 0.318 nan 8.280 nan 0.000 0.533 47 E N 0.201 120.226 120.200 -0.292 0.000 2.077 47 E HA -0.175 4.178 4.350 0.005 0.000 0.193 47 E C 2.359 178.904 176.600 -0.093 0.000 0.989 47 E CA 0.805 56.989 56.400 -0.361 0.000 0.800 47 E CB -0.353 28.972 29.700 -0.625 0.000 0.746 47 E HN 0.267 nan 8.360 nan 0.000 0.452 48 S N 0.546 116.233 115.700 -0.023 0.000 2.359 48 S HA -0.147 4.326 4.470 0.005 0.000 0.222 48 S C 2.004 176.565 174.600 -0.066 0.000 1.038 48 S CA 1.082 59.323 58.200 0.067 0.000 1.051 48 S CB -0.148 63.064 63.200 0.021 0.000 0.944 48 S HN 0.139 nan 8.310 nan 0.000 0.433 49 I N 2.043 122.471 120.570 -0.237 0.000 2.194 49 I HA -0.189 3.984 4.170 0.005 0.000 0.246 49 I C 2.232 178.249 176.117 -0.167 0.000 1.093 49 I CA 1.552 62.723 61.300 -0.215 0.000 1.355 49 I CB -1.492 36.356 38.000 -0.254 0.000 1.046 49 I HN 0.388 nan 8.210 nan 0.000 0.413 50 D N 0.751 121.041 120.400 -0.184 0.000 2.123 50 D HA -0.182 4.461 4.640 0.005 0.000 0.196 50 D C 2.043 178.091 176.300 -0.420 0.000 0.992 50 D CA 1.194 55.025 54.000 -0.281 0.000 0.833 50 D CB 0.127 40.782 40.800 -0.242 0.000 0.954 50 D HN 0.388 nan 8.370 nan 0.000 0.455 51 E N 0.394 120.504 120.200 -0.151 0.000 2.107 51 E HA -0.088 4.266 4.350 0.005 0.000 0.191 51 E C 2.337 178.920 176.600 -0.029 0.000 0.982 51 E CA 0.326 56.726 56.400 0.000 0.000 0.809 51 E CB -0.345 29.441 29.700 0.144 0.000 0.756 51 E HN 0.455 nan 8.360 nan 0.000 0.459 52 M N 0.602 120.167 119.600 -0.058 0.000 2.195 52 M HA -0.186 4.297 4.480 0.005 0.000 0.260 52 M C 2.082 178.350 176.300 -0.054 0.000 1.066 52 M CA 1.496 56.765 55.300 -0.051 0.000 1.089 52 M CB -0.417 32.145 32.600 -0.065 0.000 1.377 52 M HN -0.026 nan 8.290 nan 0.000 0.411 53 K N -0.842 119.487 120.400 -0.118 0.000 2.167 53 K HA -0.066 4.258 4.320 0.005 0.000 0.203 53 K C 1.641 178.231 176.600 -0.018 0.000 1.052 53 K CA 0.935 57.164 56.287 -0.097 0.000 0.956 53 K CB -0.105 32.300 32.500 -0.157 0.000 0.735 53 K HN 0.520 nan 8.250 nan 0.000 0.451 54 H N -0.176 118.901 119.070 0.012 0.000 2.363 54 H HA -0.029 4.530 4.556 0.005 0.000 0.301 54 H C 2.116 177.455 175.328 0.017 0.000 1.074 54 H CA 0.773 56.833 56.048 0.020 0.000 1.354 54 H CB 0.152 29.932 29.762 0.031 0.000 1.397 54 H HN 0.222 nan 8.280 nan 0.000 0.516 55 A N 1.051 123.950 122.820 0.132 0.000 1.858 55 A HA -0.252 4.071 4.320 0.005 0.000 0.216 55 A C 2.043 179.659 177.584 0.052 0.000 1.190 55 A CA 1.941 54.021 52.037 0.072 0.000 0.617 55 A CB -0.599 18.423 19.000 0.037 0.000 0.827 55 A HN 0.415 nan 8.150 nan 0.000 0.443 56 D N -0.373 120.048 120.400 0.036 0.000 2.172 56 D HA -0.184 4.459 4.640 0.005 0.000 0.196 56 D C 1.829 178.152 176.300 0.039 0.000 0.999 56 D CA 1.518 55.535 54.000 0.027 0.000 0.856 56 D CB -0.071 40.736 40.800 0.012 0.000 0.934 56 D HN 0.308 nan 8.370 nan 0.000 0.453 57 K N -0.309 120.125 120.400 0.057 0.000 2.103 57 K HA -0.034 4.289 4.320 0.005 0.000 0.204 57 K C 2.404 179.039 176.600 0.058 0.000 1.052 57 K CA 0.365 56.687 56.287 0.058 0.000 0.945 57 K CB -0.258 32.288 32.500 0.076 0.000 0.722 57 K HN 0.317 nan 8.250 nan 0.000 0.443 58 L N 0.642 121.903 121.223 0.063 0.000 2.027 58 L HA -0.127 4.217 4.340 0.005 0.000 0.206 58 L C 2.429 179.332 176.870 0.055 0.000 1.074 58 L CA 0.930 55.805 54.840 0.058 0.000 0.745 58 L CB -0.542 41.549 42.059 0.053 0.000 0.898 58 L HN 0.041 nan 8.230 nan 0.000 0.433 59 I N 0.063 120.660 120.570 0.046 0.000 2.068 59 I HA -0.370 3.803 4.170 0.005 0.000 0.238 59 I C 2.594 178.743 176.117 0.053 0.000 1.046 59 I CA 1.758 63.083 61.300 0.040 0.000 1.306 59 I CB -0.611 37.406 38.000 0.029 0.000 1.023 59 I HN 0.339 nan 8.210 nan 0.000 0.399 60 E N 0.316 120.547 120.200 0.053 0.000 2.108 60 E HA -0.338 4.015 4.350 0.005 0.000 0.203 60 E C 2.230 178.894 176.600 0.108 0.000 1.022 60 E CA 1.784 58.223 56.400 0.065 0.000 0.823 60 E CB -0.337 29.387 29.700 0.040 0.000 0.744 60 E HN 0.353 nan 8.360 nan 0.000 0.456 61 R N 1.184 121.747 120.500 0.106 0.000 2.062 61 R HA -0.042 4.302 4.340 0.005 0.000 0.229 61 R C 2.216 178.620 176.300 0.174 0.000 1.128 61 R CA 1.011 57.207 56.100 0.160 0.000 0.960 61 R CB -0.521 29.849 30.300 0.117 0.000 0.855 61 R HN 0.142 nan 8.270 nan 0.000 0.432 62 I N 0.341 120.974 120.570 0.104 0.000 2.091 62 I HA -0.341 3.832 4.170 0.005 0.000 0.239 62 I C 1.833 177.986 176.117 0.059 0.000 1.061 62 I CA 1.176 62.517 61.300 0.068 0.000 1.317 62 I CB -0.426 37.600 38.000 0.044 0.000 1.031 62 I HN 0.196 nan 8.210 nan 0.000 0.401 63 L N 0.180 121.446 121.223 0.070 0.000 2.021 63 L HA -0.286 4.058 4.340 0.005 0.000 0.215 63 L C 2.373 179.297 176.870 0.091 0.000 1.074 63 L CA 2.018 56.897 54.840 0.066 0.000 0.760 63 L CB -1.391 40.713 42.059 0.076 0.000 0.889 63 L HN 0.281 nan 8.230 nan 0.000 0.433 64 F N -0.710 119.246 119.950 0.011 0.000 2.293 64 F HA -0.143 4.386 4.527 0.003 0.000 0.300 64 F C 2.011 177.818 175.800 0.012 0.000 1.086 64 F CA 1.166 59.173 58.000 0.012 0.000 1.375 64 F CB -0.214 38.795 39.000 0.015 0.000 1.045 64 F HN 0.008 nan 8.300 nan 0.000 0.516 65 L N 0.244 121.351 121.223 -0.193 0.000 2.599 65 L HA 0.037 4.381 4.340 0.005 0.000 0.230 65 L C 0.575 177.327 176.870 -0.197 0.000 1.141 65 L CA 0.651 55.326 54.840 -0.274 0.000 0.877 65 L CB -0.598 41.426 42.059 -0.058 0.000 1.009 65 L HN 0.191 nan 8.230 nan 0.000 0.447 66 E N -0.688 119.423 120.200 -0.150 0.000 2.868 66 E HA -0.161 4.192 4.350 0.005 0.000 0.278 66 E C 0.635 177.202 176.600 -0.055 0.000 1.009 66 E CA 0.354 56.697 56.400 -0.094 0.000 0.856 66 E CB -1.251 28.381 29.700 -0.113 0.000 1.428 66 E HN 0.608 nan 8.360 nan 0.000 0.423 67 G N -0.136 108.642 108.800 -0.037 0.000 2.522 67 G HA2 0.622 4.585 3.960 0.005 0.000 0.304 67 G HA3 0.622 4.585 3.960 0.005 0.000 0.304 67 G C -0.279 174.614 174.900 -0.012 0.000 1.210 67 G CA -0.789 44.297 45.100 -0.023 0.000 0.960 67 G HN 0.063 nan 8.290 nan 0.000 0.497 68 L N 1.696 122.912 121.223 -0.013 0.000 2.283 68 L HA 0.280 4.623 4.340 0.005 0.000 0.281 68 L C -2.125 174.742 176.870 -0.005 0.000 1.033 68 L CA -1.641 53.194 54.840 -0.009 0.000 0.848 68 L CB 1.633 43.684 42.059 -0.013 0.000 1.226 68 L HN 0.268 nan 8.230 nan 0.000 0.429 69 P HA -0.018 nan 4.420 nan 0.000 0.265 69 P C -0.702 176.597 177.300 -0.003 0.000 1.193 69 P CA -0.024 63.078 63.100 0.004 0.000 0.765 69 P CB 0.451 32.157 31.700 0.009 0.000 0.823 70 N N 3.006 121.703 118.700 -0.005 0.000 2.564 70 N HA 0.176 4.919 4.740 0.005 0.000 0.248 70 N C -0.457 175.047 175.510 -0.011 0.000 0.986 70 N CA -0.318 52.725 53.050 -0.010 0.000 0.921 70 N CB 0.055 38.534 38.487 -0.014 0.000 1.136 70 N HN 0.078 nan 8.380 nan 0.000 0.509 71 L N 2.479 123.694 121.223 -0.013 0.000 2.667 71 L HA 0.298 4.641 4.340 0.005 0.000 0.232 71 L C 1.897 178.754 176.870 -0.022 0.000 1.138 71 L CA 0.218 55.047 54.840 -0.017 0.000 0.921 71 L CB 0.104 42.153 42.059 -0.018 0.000 1.180 71 L HN 0.523 nan 8.230 nan 0.000 0.487 72 Q N 0.304 120.092 119.800 -0.020 0.000 2.061 72 Q HA -0.005 4.339 4.340 0.005 0.000 0.195 72 Q C -0.018 175.968 176.000 -0.023 0.000 0.967 72 Q CA 1.173 56.964 55.803 -0.021 0.000 0.829 72 Q CB 0.318 29.044 28.738 -0.019 0.000 0.900 72 Q HN 0.312 nan 8.270 nan 0.000 0.450 73 D N 1.316 121.703 120.400 -0.022 0.000 2.336 73 D HA 0.154 4.797 4.640 0.005 0.000 0.249 73 D C -0.779 175.506 176.300 -0.025 0.000 1.213 73 D CA -0.167 53.820 54.000 -0.022 0.000 0.870 73 D CB 0.854 41.642 40.800 -0.020 0.000 1.076 73 D HN 0.135 nan 8.370 nan 0.000 0.483 74 L N 2.845 124.051 121.223 -0.028 0.000 2.265 74 L HA 0.444 4.787 4.340 0.005 0.000 0.289 74 L C 0.858 177.709 176.870 -0.031 0.000 1.033 74 L CA -0.221 54.599 54.840 -0.033 0.000 0.814 74 L CB 1.138 43.173 42.059 -0.040 0.000 1.203 74 L HN 0.395 nan 8.230 nan 0.000 0.423 75 G N 3.253 112.035 108.800 -0.030 0.000 2.418 75 G HA2 0.032 3.995 3.960 0.005 0.000 0.276 75 G HA3 0.032 3.995 3.960 0.005 0.000 0.276 75 G C -0.620 174.262 174.900 -0.030 0.000 1.442 75 G CA -0.457 44.627 45.100 -0.026 0.000 1.066 75 G HN 0.613 nan 8.290 nan 0.000 0.553 76 K N -0.065 120.320 120.400 -0.025 0.000 2.250 76 K HA 0.346 4.670 4.320 0.005 0.000 0.280 76 K C -0.368 176.213 176.600 -0.031 0.000 1.098 76 K CA -0.563 55.711 56.287 -0.023 0.000 0.916 76 K CB 0.038 32.531 32.500 -0.011 0.000 1.209 76 K HN 0.083 nan 8.250 nan 0.000 0.461 77 L N 5.281 126.477 121.223 -0.045 0.000 2.559 77 L HA 0.038 4.382 4.340 0.005 0.000 0.274 77 L C -0.202 176.649 176.870 -0.031 0.000 1.205 77 L CA 0.821 55.623 54.840 -0.062 0.000 0.907 77 L CB -0.065 41.947 42.059 -0.078 0.000 1.153 77 L HN 0.564 nan 8.230 nan 0.000 0.490 78 L N 5.804 127.017 121.223 -0.017 0.000 2.315 78 L HA 0.336 4.679 4.340 0.005 0.000 0.278 78 L C -0.444 176.483 176.870 0.095 0.000 1.088 78 L CA -0.497 54.368 54.840 0.042 0.000 0.899 78 L CB 0.286 42.387 42.059 0.069 0.000 1.277 78 L HN 0.330 nan 8.230 nan 0.000 0.431 79 I N 2.333 122.959 120.570 0.092 0.000 2.315 79 I HA 0.378 4.551 4.170 0.005 0.000 0.291 79 I C 1.042 177.279 176.117 0.200 0.000 1.006 79 I CA -0.385 61.029 61.300 0.190 0.000 1.265 79 I CB 1.054 39.096 38.000 0.070 0.000 1.387 79 I HN 0.415 nan 8.210 nan 0.000 0.475 80 G N 4.912 113.855 108.800 0.238 0.000 2.562 80 G HA2 0.451 4.414 3.960 0.005 0.000 0.275 80 G HA3 0.451 4.414 3.960 0.005 0.000 0.275 80 G C 0.465 175.422 174.900 0.094 0.000 1.196 80 G CA -0.313 44.838 45.100 0.085 0.000 0.908 80 G HN 0.756 nan 8.290 nan 0.000 0.524 81 E N -1.364 118.902 120.200 0.109 0.000 2.562 81 E HA 0.108 4.461 4.350 0.005 0.000 0.214 81 E C 0.011 176.735 176.600 0.207 0.000 0.979 81 E CA -0.357 56.148 56.400 0.176 0.000 1.002 81 E CB 0.163 29.934 29.700 0.119 0.000 1.048 81 E HN 0.493 nan 8.360 nan 0.000 0.488 82 N N -0.895 117.895 118.700 0.150 0.000 2.647 82 N HA 0.162 4.905 4.740 0.005 0.000 0.266 82 N C 0.298 175.938 175.510 0.216 0.000 1.373 82 N CA -0.531 52.589 53.050 0.116 0.000 0.807 82 N CB 1.146 39.624 38.487 -0.014 0.000 1.513 82 N HN -0.264 nan 8.380 nan 0.000 0.505 83 T N -0.407 114.341 114.554 0.323 0.000 2.665 83 T HA -0.233 4.120 4.350 0.005 0.000 0.268 83 T C 1.415 176.272 174.700 0.262 0.000 1.035 83 T CA 1.967 64.376 62.100 0.515 0.000 1.151 83 T CB -0.402 68.750 68.868 0.473 0.000 0.862 83 T HN 0.639 nan 8.240 nan 0.000 0.438 84 Q N 0.520 120.382 119.800 0.103 0.000 2.096 84 Q HA -0.141 4.203 4.340 0.005 0.000 0.204 84 Q C 2.302 178.321 176.000 0.032 0.000 0.982 84 Q CA 1.546 57.360 55.803 0.018 0.000 0.850 84 Q CB -0.011 28.714 28.738 -0.022 0.000 0.901 84 Q HN 0.593 nan 8.270 nan 0.000 0.422 85 E N -0.341 119.884 120.200 0.042 0.000 2.047 85 E HA -0.200 4.153 4.350 0.005 0.000 0.191 85 E C 2.056 178.666 176.600 0.017 0.000 0.987 85 E CA 1.363 57.782 56.400 0.032 0.000 0.799 85 E CB -0.094 29.628 29.700 0.038 0.000 0.752 85 E HN 0.441 nan 8.360 nan 0.000 0.449 86 M N 0.500 120.071 119.600 -0.047 0.000 2.082 86 M HA -0.228 4.256 4.480 0.005 0.000 0.258 86 M C 2.343 178.617 176.300 -0.043 0.000 1.069 86 M CA 1.522 56.628 55.300 -0.324 0.000 1.102 86 M CB -0.349 31.850 32.600 -0.669 0.000 1.336 86 M HN 0.105 nan 8.290 nan 0.000 0.404 87 L N -0.537 120.763 121.223 0.128 0.000 2.083 87 L HA -0.221 4.122 4.340 0.005 0.000 0.209 87 L C 2.652 179.566 176.870 0.073 0.000 1.083 87 L CA 1.050 55.973 54.840 0.138 0.000 0.752 87 L CB -0.511 41.579 42.059 0.051 0.000 0.899 87 L HN 0.316 nan 8.230 nan 0.000 0.433 88 Q N -0.612 119.215 119.800 0.046 0.000 2.172 88 Q HA -0.148 4.195 4.340 0.005 0.000 0.200 88 Q C 2.275 178.317 176.000 0.071 0.000 0.964 88 Q CA 1.738 57.562 55.803 0.035 0.000 0.855 88 Q CB -0.355 28.394 28.738 0.018 0.000 0.918 88 Q HN 0.494 nan 8.270 nan 0.000 0.444 89 C N 0.651 120.016 119.300 0.109 0.000 2.446 89 C HA -0.070 4.393 4.460 0.005 0.000 0.277 89 C C 1.987 177.107 174.990 0.217 0.000 1.275 89 C CA 0.761 59.875 59.018 0.161 0.000 1.727 89 C CB -0.856 27.026 27.740 0.237 0.000 2.010 89 C HN 0.542 nan 8.230 nan 0.000 0.486 90 D N 0.732 121.308 120.400 0.293 0.000 2.178 90 D HA -0.093 4.550 4.640 0.005 0.000 0.201 90 D C 1.858 178.264 176.300 0.176 0.000 0.980 90 D CA 0.758 54.984 54.000 0.378 0.000 0.842 90 D CB -0.430 40.603 40.800 0.388 0.000 0.948 90 D HN 0.327 nan 8.370 nan 0.000 0.472 91 L N 0.817 122.094 121.223 0.090 0.000 2.131 91 L HA -0.003 4.341 4.340 0.005 0.000 0.206 91 L C 1.456 178.356 176.870 0.049 0.000 1.087 91 L CA 1.489 56.345 54.840 0.027 0.000 0.767 91 L CB -0.640 41.422 42.059 0.004 0.000 0.917 91 L HN -0.131 nan 8.230 nan 0.000 0.441 92 N N -0.151 118.588 118.700 0.066 0.000 2.084 92 N HA -0.187 4.556 4.740 0.005 0.000 0.190 92 N C 1.817 177.368 175.510 0.067 0.000 1.030 92 N CA 1.637 54.722 53.050 0.058 0.000 0.849 92 N CB -0.538 37.984 38.487 0.059 0.000 1.012 92 N HN 0.318 nan 8.380 nan 0.000 0.423 93 L N 1.962 123.242 121.223 0.094 0.000 2.083 93 L HA -0.067 4.276 4.340 0.005 0.000 0.209 93 L C 1.852 178.784 176.870 0.105 0.000 1.083 93 L CA 1.728 56.624 54.840 0.094 0.000 0.752 93 L CB -0.458 41.670 42.059 0.115 0.000 0.899 93 L HN 0.065 nan 8.230 nan 0.000 0.433 94 E N -0.515 119.759 120.200 0.123 0.000 2.208 94 E HA -0.127 4.226 4.350 0.005 0.000 0.193 94 E C 2.296 178.941 176.600 0.076 0.000 0.988 94 E CA 0.995 57.466 56.400 0.119 0.000 0.828 94 E CB -0.150 29.605 29.700 0.091 0.000 0.763 94 E HN 0.524 nan 8.360 nan 0.000 0.478 95 L N 0.914 122.171 121.223 0.057 0.000 2.056 95 L HA -0.192 4.151 4.340 0.005 0.000 0.207 95 L C 2.546 179.441 176.870 0.042 0.000 1.078 95 L CA 1.226 56.091 54.840 0.043 0.000 0.749 95 L CB -0.366 41.713 42.059 0.033 0.000 0.901 95 L HN 0.040 nan 8.230 nan 0.000 0.433 96 K N 0.839 121.266 120.400 0.044 0.000 2.097 96 K HA -0.126 4.197 4.320 0.005 0.000 0.206 96 K C 1.922 178.545 176.600 0.039 0.000 1.049 96 K CA 1.698 58.007 56.287 0.038 0.000 0.933 96 K CB -0.338 32.183 32.500 0.035 0.000 0.717 96 K HN 0.198 nan 8.250 nan 0.000 0.442 97 A N 0.156 123.005 122.820 0.049 0.000 1.855 97 A HA -0.113 4.210 4.320 0.005 0.000 0.215 97 A C 2.332 179.939 177.584 0.038 0.000 1.191 97 A CA 2.164 54.230 52.037 0.048 0.000 0.613 97 A CB -1.360 17.682 19.000 0.070 0.000 0.829 97 A HN 0.458 nan 8.150 nan 0.000 0.442 98 T N -0.374 114.206 114.554 0.044 0.000 2.653 98 T HA -0.270 4.083 4.350 0.005 0.000 0.267 98 T C 1.991 176.703 174.700 0.021 0.000 1.037 98 T CA 2.196 64.316 62.100 0.033 0.000 1.159 98 T CB -0.237 68.654 68.868 0.038 0.000 0.859 98 T HN 0.593 nan 8.240 nan 0.000 0.449 99 K N 0.094 120.508 120.400 0.024 0.000 2.062 99 K HA -0.107 4.216 4.320 0.005 0.000 0.205 99 K C 1.954 178.562 176.600 0.014 0.000 1.051 99 K CA 1.401 57.699 56.287 0.019 0.000 0.941 99 K CB -0.035 32.479 32.500 0.023 0.000 0.719 99 K HN 0.227 nan 8.250 nan 0.000 0.440 100 D N 1.109 121.521 120.400 0.019 0.000 2.097 100 D HA -0.173 4.470 4.640 0.005 0.000 0.195 100 D C 1.913 178.208 176.300 -0.008 0.000 0.989 100 D CA 0.733 54.746 54.000 0.022 0.000 0.827 100 D CB -0.168 40.654 40.800 0.036 0.000 0.966 100 D HN 0.093 nan 8.370 nan 0.000 0.456 101 L N 1.142 122.360 121.223 -0.009 0.000 2.043 101 L HA -0.160 4.183 4.340 0.005 0.000 0.212 101 L C 2.353 179.197 176.870 -0.043 0.000 1.075 101 L CA 1.539 56.363 54.840 -0.027 0.000 0.752 101 L CB -0.659 41.390 42.059 -0.016 0.000 0.891 101 L HN -0.003 nan 8.230 nan 0.000 0.432 102 R N -0.888 119.596 120.500 -0.027 0.000 2.115 102 R HA -0.144 4.199 4.340 0.005 0.000 0.230 102 R C 2.081 178.350 176.300 -0.052 0.000 1.111 102 R CA 1.220 57.304 56.100 -0.026 0.000 0.976 102 R CB -0.155 30.142 30.300 -0.006 0.000 0.870 102 R HN 0.494 nan 8.270 nan 0.000 0.445 103 E N 0.471 120.628 120.200 -0.072 0.000 2.072 103 E HA -0.122 4.231 4.350 0.005 0.000 0.190 103 E C 2.048 178.457 176.600 -0.320 0.000 0.982 103 E CA 1.041 57.375 56.400 -0.111 0.000 0.803 103 E CB -0.063 29.614 29.700 -0.038 0.000 0.755 103 E HN 0.329 nan 8.360 nan 0.000 0.453 104 A N 1.073 123.626 122.820 -0.446 0.000 1.908 104 A HA -0.205 4.118 4.320 0.005 0.000 0.218 104 A C 2.171 179.628 177.584 -0.211 0.000 1.181 104 A CA 1.216 52.913 52.037 -0.567 0.000 0.627 104 A CB -0.637 18.193 19.000 -0.284 0.000 0.818 104 A HN 0.155 nan 8.150 nan 0.000 0.445 105 I N -0.680 119.824 120.570 -0.110 0.000 2.179 105 I HA -0.233 3.940 4.170 0.005 0.000 0.242 105 I C 2.409 178.517 176.117 -0.016 0.000 1.088 105 I CA 1.221 62.501 61.300 -0.034 0.000 1.357 105 I CB -0.352 37.641 38.000 -0.013 0.000 1.051 105 I HN 0.169 nan 8.210 nan 0.000 0.409 106 V N 0.441 120.339 119.914 -0.027 0.000 2.252 106 V HA -0.404 3.719 4.120 0.005 0.000 0.249 106 V C 2.496 178.587 176.094 -0.005 0.000 1.056 106 V CA 2.636 64.933 62.300 -0.005 0.000 1.022 106 V CB -0.919 30.906 31.823 0.002 0.000 0.641 106 V HN 0.513 nan 8.190 nan 0.000 0.445 107 H N -1.002 118.017 119.070 -0.085 0.000 2.352 107 H HA -0.202 4.357 4.556 0.005 0.000 0.299 107 H C 2.266 177.578 175.328 -0.026 0.000 1.097 107 H CA 2.388 58.419 56.048 -0.028 0.000 1.311 107 H CB -0.358 29.437 29.762 0.054 0.000 1.377 107 H HN 0.477 nan 8.280 nan 0.000 0.504 108 C N 0.426 119.749 119.300 0.038 0.000 2.413 108 C HA -0.103 4.360 4.460 0.005 0.000 0.277 108 C C 2.636 177.572 174.990 -0.091 0.000 1.265 108 C CA 1.366 60.381 59.018 -0.006 0.000 1.752 108 C CB -0.653 27.106 27.740 0.032 0.000 1.998 108 C HN 0.690 nan 8.230 nan 0.000 0.489 109 E N 0.985 121.167 120.200 -0.030 0.000 2.106 109 E HA -0.205 4.148 4.350 0.005 0.000 0.192 109 E C 2.151 178.753 176.600 0.003 0.000 0.984 109 E CA 1.449 57.881 56.400 0.052 0.000 0.806 109 E CB -0.483 29.274 29.700 0.095 0.000 0.750 109 E HN 0.725 nan 8.360 nan 0.000 0.458 110 Q N -0.107 119.614 119.800 -0.131 0.000 2.046 110 Q HA -0.101 4.242 4.340 0.005 0.000 0.200 110 Q C 1.924 177.669 176.000 -0.426 0.000 0.975 110 Q CA 2.094 57.763 55.803 -0.224 0.000 0.836 110 Q CB -0.011 28.561 28.738 -0.278 0.000 0.896 110 Q HN 0.336 nan 8.270 nan 0.000 0.428 111 V N -2.924 116.712 119.914 -0.464 0.000 3.646 111 V HA 0.088 4.211 4.120 0.005 0.000 0.277 111 V C -0.272 175.555 176.094 -0.444 0.000 1.274 111 V CA 0.964 62.979 62.300 -0.474 0.000 1.164 111 V CB -1.286 30.360 31.823 -0.294 0.000 0.926 111 V HN 0.643 nan 8.190 nan 0.000 0.442 112 H N -0.992 117.828 119.070 -0.417 0.000 2.936 112 H HA -0.163 4.395 4.556 0.005 0.000 0.276 112 H C 0.194 174.989 175.328 -0.888 0.000 1.216 112 H CA 0.617 56.136 56.048 -0.882 0.000 1.132 112 H CB -1.401 28.061 29.762 -0.500 0.000 1.303 112 H HN 0.645 nan 8.280 nan 0.000 0.370 113 D N 0.251 120.415 120.400 -0.393 0.000 2.631 113 D HA 0.050 4.693 4.640 0.005 0.000 0.227 113 D C 0.721 176.973 176.300 -0.081 0.000 1.146 113 D CA -0.248 53.651 54.000 -0.169 0.000 1.009 113 D CB -0.232 40.546 40.800 -0.037 0.000 1.057 113 D HN 0.305 nan 8.370 nan 0.000 0.509 114 Y N 0.587 120.933 120.300 0.077 0.000 2.274 114 Y HA -0.154 4.398 4.550 0.004 0.000 0.290 114 Y C 2.356 178.283 175.900 0.045 0.000 1.145 114 Y CA 0.434 58.566 58.100 0.053 0.000 1.203 114 Y CB -0.504 37.979 38.460 0.038 0.000 0.984 114 Y HN 0.190 nan 8.280 nan 0.000 0.533 115 V N -1.257 118.771 119.914 0.191 0.000 2.379 115 V HA -0.231 3.892 4.120 0.005 0.000 0.245 115 V C 2.225 178.377 176.094 0.098 0.000 1.044 115 V CA 1.980 64.354 62.300 0.123 0.000 1.036 115 V CB -0.825 31.058 31.823 0.101 0.000 0.664 115 V HN 0.324 nan 8.190 nan 0.000 0.453 116 S N -0.274 115.485 115.700 0.099 0.000 2.382 116 S HA -0.227 4.246 4.470 0.005 0.000 0.228 116 S C 2.099 176.741 174.600 0.070 0.000 1.027 116 S CA 1.617 59.866 58.200 0.083 0.000 0.991 116 S CB -0.422 62.830 63.200 0.085 0.000 0.823 116 S HN 0.563 nan 8.310 nan 0.000 0.469 117 R N 1.265 121.815 120.500 0.084 0.000 2.120 117 R HA -0.118 4.225 4.340 0.005 0.000 0.234 117 R C 1.722 178.062 176.300 0.066 0.000 1.123 117 R CA 1.509 57.656 56.100 0.078 0.000 0.975 117 R CB -0.310 30.064 30.300 0.123 0.000 0.866 117 R HN 0.370 nan 8.270 nan 0.000 0.446 118 D N 0.425 120.870 120.400 0.075 0.000 2.162 118 D HA -0.124 4.519 4.640 0.005 0.000 0.203 118 D C 1.940 178.263 176.300 0.037 0.000 0.967 118 D CA 0.598 54.631 54.000 0.055 0.000 0.840 118 D CB 0.164 40.999 40.800 0.058 0.000 0.972 118 D HN 0.277 nan 8.370 nan 0.000 0.482 119 L N 0.691 121.937 121.223 0.039 0.000 2.044 119 L HA -0.110 4.233 4.340 0.005 0.000 0.205 119 L C 2.500 179.376 176.870 0.010 0.000 1.075 119 L CA 0.719 55.577 54.840 0.030 0.000 0.747 119 L CB -0.219 41.864 42.059 0.039 0.000 0.903 119 L HN 0.051 nan 8.230 nan 0.000 0.435 120 L N -0.153 121.076 121.223 0.010 0.000 2.083 120 L HA -0.264 4.080 4.340 0.005 0.000 0.209 120 L C 2.912 179.769 176.870 -0.020 0.000 1.083 120 L CA 1.358 56.190 54.840 -0.014 0.000 0.752 120 L CB -0.724 41.332 42.059 -0.005 0.000 0.899 120 L HN 0.142 nan 8.230 nan 0.000 0.433 121 K N -0.295 120.105 120.400 0.001 0.000 2.097 121 K HA -0.188 4.135 4.320 0.005 0.000 0.206 121 K C 1.631 178.231 176.600 0.000 0.000 1.049 121 K CA 1.755 58.045 56.287 0.005 0.000 0.933 121 K CB -0.441 32.070 32.500 0.019 0.000 0.717 121 K HN 0.400 nan 8.250 nan 0.000 0.442 122 D N 0.216 120.618 120.400 0.003 0.000 2.144 122 D HA 0.002 4.645 4.640 0.005 0.000 0.200 122 D C 1.869 178.159 176.300 -0.017 0.000 0.978 122 D CA 1.485 55.492 54.000 0.011 0.000 0.833 122 D CB -0.180 40.638 40.800 0.030 0.000 0.961 122 D HN 0.426 nan 8.370 nan 0.000 0.470 123 I N 0.333 120.846 120.570 -0.095 0.000 2.226 123 I HA -0.225 3.948 4.170 0.005 0.000 0.245 123 I C 2.312 178.322 176.117 -0.178 0.000 1.100 123 I CA 0.416 61.536 61.300 -0.300 0.000 1.374 123 I CB -0.157 37.621 38.000 -0.370 0.000 1.057 123 I HN 0.029 nan 8.210 nan 0.000 0.413 124 L N 1.315 122.490 121.223 -0.080 0.000 2.012 124 L HA -0.254 4.090 4.340 0.005 0.000 0.210 124 L C 2.532 179.408 176.870 0.011 0.000 1.073 124 L CA 2.066 56.892 54.840 -0.025 0.000 0.748 124 L CB -0.880 41.174 42.059 -0.009 0.000 0.891 124 L HN 0.324 nan 8.230 nan 0.000 0.431 125 E N -1.336 118.874 120.200 0.016 0.000 2.153 125 E HA -0.245 4.108 4.350 0.005 0.000 0.194 125 E C 2.184 178.823 176.600 0.065 0.000 0.988 125 E CA 1.293 57.717 56.400 0.040 0.000 0.811 125 E CB -0.171 29.551 29.700 0.036 0.000 0.746 125 E HN 0.610 nan 8.360 nan 0.000 0.466 126 S N 0.342 116.084 115.700 0.071 0.000 2.368 126 S HA -0.131 4.342 4.470 0.005 0.000 0.224 126 S C 1.761 176.455 174.600 0.157 0.000 1.029 126 S CA 1.107 59.385 58.200 0.130 0.000 0.988 126 S CB -0.211 63.129 63.200 0.233 0.000 0.838 126 S HN 0.289 nan 8.310 nan 0.000 0.462 127 E N 1.167 121.441 120.200 0.123 0.000 2.204 127 E HA -0.090 4.263 4.350 0.005 0.000 0.194 127 E C 1.969 178.669 176.600 0.166 0.000 0.989 127 E CA 0.907 57.412 56.400 0.175 0.000 0.824 127 E CB -0.334 29.443 29.700 0.127 0.000 0.756 127 E HN 0.744 nan 8.360 nan 0.000 0.477 128 E N 0.776 121.046 120.200 0.117 0.000 2.158 128 E HA -0.111 4.242 4.350 0.005 0.000 0.191 128 E C 1.914 178.591 176.600 0.128 0.000 0.982 128 E CA 0.399 56.861 56.400 0.103 0.000 0.823 128 E CB 0.044 29.786 29.700 0.070 0.000 0.766 128 E HN 0.315 nan 8.360 nan 0.000 0.468 129 E N 0.032 120.316 120.200 0.140 0.000 2.085 129 E HA -0.230 4.123 4.350 0.005 0.000 0.194 129 E C 1.980 178.727 176.600 0.246 0.000 0.994 129 E CA 1.069 57.564 56.400 0.158 0.000 0.801 129 E CB -0.139 29.637 29.700 0.127 0.000 0.743 129 E HN 0.384 nan 8.360 nan 0.000 0.453 130 H N -0.027 119.124 119.070 0.135 0.000 2.357 130 H HA -0.084 4.476 4.556 0.005 0.000 0.301 130 H C 2.221 177.672 175.328 0.205 0.000 1.082 130 H CA 0.948 57.099 56.048 0.171 0.000 1.342 130 H CB 0.152 29.994 29.762 0.133 0.000 1.389 130 H HN 0.104 nan 8.280 nan 0.000 0.511 131 I N 0.656 121.320 120.570 0.157 0.000 2.127 131 I HA -0.304 3.869 4.170 0.005 0.000 0.241 131 I C 2.451 178.615 176.117 0.079 0.000 1.075 131 I CA 1.596 62.931 61.300 0.058 0.000 1.334 131 I CB -0.311 37.723 38.000 0.057 0.000 1.040 131 I HN 0.342 nan 8.210 nan 0.000 0.405 132 D N 0.156 120.622 120.400 0.111 0.000 2.154 132 D HA -0.326 4.317 4.640 0.005 0.000 0.190 132 D C 2.057 178.435 176.300 0.130 0.000 1.003 132 D CA 1.919 55.981 54.000 0.105 0.000 0.849 132 D CB -0.336 40.535 40.800 0.118 0.000 0.942 132 D HN 0.459 nan 8.370 nan 0.000 0.446 133 Y N 0.269 120.624 120.300 0.091 0.000 2.114 133 Y HA -0.182 4.372 4.550 0.005 0.000 0.284 133 Y C 2.074 177.993 175.900 0.031 0.000 1.143 133 Y CA 1.301 59.451 58.100 0.084 0.000 1.135 133 Y CB -0.485 38.087 38.460 0.187 0.000 0.980 133 Y HN -0.021 nan 8.280 nan 0.000 0.499 134 L N 1.137 122.340 121.223 -0.033 0.000 1.970 134 L HA -0.225 4.118 4.340 0.005 0.000 0.212 134 L C 2.420 179.174 176.870 -0.193 0.000 1.071 134 L CA 2.063 56.790 54.840 -0.188 0.000 0.751 134 L CB -1.653 40.358 42.059 -0.081 0.000 0.889 134 L HN 0.381 nan 8.230 nan 0.000 0.432 135 E N -0.998 119.141 120.200 -0.101 0.000 2.049 135 E HA -0.243 4.110 4.350 0.005 0.000 0.198 135 E C 1.989 178.520 176.600 -0.116 0.000 1.007 135 E CA 2.059 58.407 56.400 -0.087 0.000 0.809 135 E CB -0.167 29.509 29.700 -0.040 0.000 0.749 135 E HN 0.485 nan 8.360 nan 0.000 0.450 136 T N 1.124 115.611 114.554 -0.111 0.000 2.635 136 T HA -0.211 4.142 4.350 0.005 0.000 0.267 136 T C 1.784 176.375 174.700 -0.181 0.000 1.040 136 T CA 1.370 63.403 62.100 -0.112 0.000 1.156 136 T CB -0.219 68.606 68.868 -0.071 0.000 0.863 136 T HN 0.075 nan 8.240 nan 0.000 0.430 137 Q N 0.485 120.090 119.800 -0.326 0.000 2.045 137 Q HA -0.051 4.292 4.340 0.005 0.000 0.206 137 Q C 2.404 178.161 176.000 -0.405 0.000 0.991 137 Q CA 1.169 56.745 55.803 -0.380 0.000 0.851 137 Q CB -1.001 27.405 28.738 -0.553 0.000 0.911 137 Q HN 0.328 nan 8.270 nan 0.000 0.418 138 L N -0.020 121.014 121.223 -0.316 0.000 2.012 138 L HA -0.113 4.230 4.340 0.005 0.000 0.210 138 L C 2.266 179.013 176.870 -0.205 0.000 1.073 138 L CA 2.240 56.925 54.840 -0.258 0.000 0.748 138 L CB -1.669 40.290 42.059 -0.168 0.000 0.891 138 L HN 0.353 nan 8.230 nan 0.000 0.431 139 G N -1.133 107.576 108.800 -0.152 0.000 2.418 139 G HA2 -0.230 3.733 3.960 0.005 0.000 0.217 139 G HA3 -0.230 3.733 3.960 0.005 0.000 0.217 139 G C 1.753 176.594 174.900 -0.098 0.000 1.158 139 G CA 0.652 45.691 45.100 -0.103 0.000 0.771 139 G HN 0.364 nan 8.290 nan 0.000 0.545 140 L N 0.033 121.192 121.223 -0.107 0.000 2.127 140 L HA -0.052 4.291 4.340 0.005 0.000 0.211 140 L C 2.786 179.600 176.870 -0.094 0.000 1.089 140 L CA 0.604 55.417 54.840 -0.046 0.000 0.757 140 L CB -0.270 41.830 42.059 0.068 0.000 0.899 140 L HN 0.236 nan 8.230 nan 0.000 0.434 141 I N -0.992 119.413 120.570 -0.276 0.000 2.315 141 I HA -0.257 3.917 4.170 0.005 0.000 0.248 141 I C 2.573 178.618 176.117 -0.120 0.000 1.117 141 I CA 0.738 61.877 61.300 -0.267 0.000 1.404 141 I CB -0.200 37.564 38.000 -0.393 0.000 1.071 141 I HN 0.308 nan 8.210 nan 0.000 0.419 142 Q N 1.114 120.853 119.800 -0.103 0.000 2.046 142 Q HA -0.168 4.175 4.340 0.005 0.000 0.200 142 Q C 2.138 178.117 176.000 -0.035 0.000 0.975 142 Q CA 1.534 57.301 55.803 -0.061 0.000 0.836 142 Q CB -0.426 28.279 28.738 -0.055 0.000 0.896 142 Q HN 0.490 nan 8.270 nan 0.000 0.428 143 K N 0.231 120.614 120.400 -0.028 0.000 2.211 143 K HA -0.048 4.275 4.320 0.005 0.000 0.203 143 K C 1.882 178.485 176.600 0.005 0.000 1.050 143 K CA 1.464 57.746 56.287 -0.009 0.000 0.945 143 K CB 0.230 32.728 32.500 -0.004 0.000 0.732 143 K HN 0.243 nan 8.250 nan 0.000 0.451 144 V N -3.893 116.031 119.914 0.017 0.000 3.451 144 V HA 0.398 4.521 4.120 0.005 0.000 0.288 144 V C 0.216 176.331 176.094 0.034 0.000 1.502 144 V CA 0.221 62.540 62.300 0.033 0.000 1.026 144 V CB 0.346 32.205 31.823 0.061 0.000 0.840 144 V HN 0.276 nan 8.190 nan 0.000 0.437 145 G N 0.589 109.401 108.800 0.021 0.000 2.712 145 G HA2 -0.073 3.890 3.960 0.005 0.000 0.686 145 G HA3 -0.073 3.890 3.960 0.005 0.000 0.686 145 G C -0.334 174.586 174.900 0.033 0.000 1.181 145 G CA -0.083 45.026 45.100 0.014 0.000 0.762 145 G HN 0.909 nan 8.290 nan 0.000 0.641 146 L N 0.839 122.066 121.223 0.007 0.000 1.971 146 L HA -0.034 4.309 4.340 0.005 0.000 0.215 146 L C 2.768 179.684 176.870 0.075 0.000 1.072 146 L CA 3.187 58.039 54.840 0.020 0.000 0.758 146 L CB -0.676 41.375 42.059 -0.013 0.000 0.889 146 L HN 0.831 nan 8.230 nan 0.000 0.433 147 E N -0.673 119.552 120.200 0.042 0.000 2.058 147 E HA -0.248 4.106 4.350 0.005 0.000 0.194 147 E C 1.972 178.602 176.600 0.050 0.000 0.997 147 E CA 1.351 57.773 56.400 0.037 0.000 0.801 147 E CB -0.543 29.166 29.700 0.014 0.000 0.746 147 E HN 0.548 nan 8.360 nan 0.000 0.450 148 N N 0.874 119.607 118.700 0.054 0.000 2.036 148 N HA -0.215 4.528 4.740 0.005 0.000 0.195 148 N C 1.694 177.255 175.510 0.085 0.000 1.037 148 N CA 1.282 54.364 53.050 0.054 0.000 0.855 148 N CB -0.781 37.737 38.487 0.051 0.000 1.033 148 N HN 0.272 nan 8.380 nan 0.000 0.423 149 Y N 1.682 121.985 120.300 0.006 0.000 2.114 149 Y HA -0.182 4.371 4.550 0.005 0.000 0.282 149 Y C 2.195 178.138 175.900 0.072 0.000 1.165 149 Y CA 1.586 59.703 58.100 0.029 0.000 1.148 149 Y CB -0.395 38.037 38.460 -0.047 0.000 0.972 149 Y HN 0.031 nan 8.280 nan 0.000 0.504 150 L N 0.072 121.386 121.223 0.152 0.000 2.017 150 L HA -0.273 4.070 4.340 0.005 0.000 0.208 150 L C 2.662 179.523 176.870 -0.015 0.000 1.073 150 L CA 1.903 56.773 54.840 0.049 0.000 0.745 150 L CB -1.071 41.036 42.059 0.080 0.000 0.894 150 L HN 0.342 nan 8.230 nan 0.000 0.432 151 Q N 0.479 120.271 119.800 -0.014 0.000 2.029 151 Q HA -0.270 4.073 4.340 0.005 0.000 0.209 151 Q C 2.212 178.153 176.000 -0.098 0.000 0.999 151 Q CA 2.490 58.261 55.803 -0.054 0.000 0.857 151 Q CB -0.141 28.580 28.738 -0.029 0.000 0.926 151 Q HN 0.364 nan 8.270 nan 0.000 0.415 152 S N -0.733 114.905 115.700 -0.103 0.000 2.528 152 S HA -0.141 4.332 4.470 0.005 0.000 0.244 152 S C 0.377 174.732 174.600 -0.409 0.000 0.982 152 S CA 1.139 59.215 58.200 -0.207 0.000 0.953 152 S CB -0.199 62.870 63.200 -0.218 0.000 0.754 152 S HN 0.468 nan 8.310 nan 0.000 0.529 153 H N -1.394 117.502 119.070 -0.290 0.000 3.058 153 H HA 0.391 4.950 4.556 0.005 0.000 0.266 153 H C 1.545 176.755 175.328 -0.196 0.000 1.135 153 H CA -0.163 55.718 56.048 -0.279 0.000 1.174 153 H CB 0.109 29.620 29.762 -0.418 0.000 1.581 153 H HN 0.239 nan 8.280 nan 0.000 0.553 154 M N -0.281 119.229 119.600 -0.149 0.000 2.080 154 M HA -0.114 4.369 4.480 0.005 0.000 0.260 154 M C 0.030 176.186 176.300 -0.239 0.000 1.068 154 M CA 1.810 56.956 55.300 -0.256 0.000 1.109 154 M CB -0.114 32.171 32.600 -0.524 0.000 1.342 154 M HN 0.337 nan 8.290 nan 0.000 0.405 155 H N -0.125 118.922 119.070 -0.039 0.000 2.469 155 H HA 0.210 4.769 4.556 0.005 0.000 0.342 155 H C -0.138 175.157 175.328 -0.056 0.000 1.115 155 H CA -1.272 54.753 56.048 -0.037 0.000 1.204 155 H CB 1.071 30.809 29.762 -0.040 0.000 1.492 155 H HN 0.013 nan 8.280 nan 0.000 0.499 156 E N 0.000 120.263 120.200 0.105 0.000 2.725 156 E HA 0.000 4.353 4.350 0.005 0.000 0.291 156 E CA 0.000 56.423 56.400 0.038 0.000 0.976 156 E CB 0.000 29.718 29.700 0.030 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440