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 3ks2_1_P DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.001 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.622 119.948 120.570 0.001 0.000 4.519 19 I HA -0.427 3.743 4.170 0.000 0.000 0.056 19 I C 0.553 176.671 176.117 0.002 0.000 0.610 19 I CA 2.978 64.279 61.300 0.002 0.000 0.951 19 I CB -1.589 36.412 38.000 0.002 0.000 0.858 19 I HN 1.779 nan 8.210 nan 0.000 0.164 20 N N -0.499 118.202 118.700 0.002 0.000 4.875 20 N HA -0.258 4.482 4.740 0.000 0.000 0.299 20 N C 0.342 175.854 175.510 0.004 0.000 0.905 20 N CA 1.859 54.910 53.050 0.003 0.000 1.035 20 N CB -1.176 37.312 38.487 0.003 0.000 0.829 20 N HN 0.464 nan 8.380 nan 0.000 0.545 21 S N -1.096 114.607 115.700 0.004 0.000 2.931 21 S HA 0.619 5.089 4.470 0.000 0.000 0.251 21 S C 0.711 175.315 174.600 0.006 0.000 1.078 21 S CA 1.555 59.759 58.200 0.006 0.000 0.835 21 S CB -0.257 62.947 63.200 0.007 0.000 0.798 21 S HN 1.606 nan 8.310 nan 0.000 0.495 22 G N 0.855 109.659 108.800 0.006 0.000 2.316 22 G HA2 0.296 4.256 3.960 0.000 0.000 0.349 22 G HA3 0.296 4.256 3.960 0.000 0.000 0.349 22 G C -0.792 174.111 174.900 0.006 0.000 1.274 22 G CA -0.441 44.662 45.100 0.005 0.000 1.018 22 G HN 0.788 nan 8.290 nan 0.000 0.486 23 A N 0.888 123.712 122.820 0.005 0.000 2.797 23 A HA 0.697 5.017 4.320 0.000 0.000 0.296 23 A C 0.873 178.461 177.584 0.007 0.000 1.580 23 A CA 1.520 53.560 52.037 0.006 0.000 1.277 23 A CB -1.158 17.845 19.000 0.005 0.000 1.101 23 A HN 2.164 nan 8.150 nan 0.000 0.562 24 T N -1.055 113.503 114.554 0.008 0.000 2.754 24 T HA 0.742 5.092 4.350 0.000 0.000 0.296 24 T C -0.480 174.227 174.700 0.010 0.000 1.205 24 T CA -0.210 61.896 62.100 0.009 0.000 1.009 24 T CB 1.334 70.208 68.868 0.010 0.000 1.368 24 T HN 1.609 nan 8.240 nan 0.000 0.509 25 L N -1.896 119.334 121.223 0.013 0.000 4.963 25 L HA 0.267 4.607 4.340 0.000 0.000 0.271 25 L C -0.652 176.228 176.870 0.017 0.000 1.136 25 L CA -0.986 53.862 54.840 0.015 0.000 1.276 25 L CB -1.455 40.611 42.059 0.012 0.000 1.659 25 L HN 0.940 nan 8.230 nan 0.000 0.630 26 K N 2.158 122.570 120.400 0.019 0.000 4.868 26 K HA -0.141 4.179 4.320 0.000 0.000 0.314 26 K C 0.502 177.117 176.600 0.025 0.000 0.932 26 K CA 1.634 57.934 56.287 0.021 0.000 0.998 26 K CB -0.338 32.172 32.500 0.017 0.000 1.704 26 K HN 0.961 nan 8.250 nan 0.000 0.426 27 D N 0.795 121.214 120.400 0.032 0.000 2.278 27 D HA -0.012 4.628 4.640 0.000 0.000 0.240 27 D C 0.997 177.318 176.300 0.035 0.000 1.347 27 D CA 0.045 54.066 54.000 0.035 0.000 0.945 27 D CB 0.389 41.216 40.800 0.046 0.000 1.175 27 D HN 0.290 nan 8.370 nan 0.000 0.519 28 I N -1.493 119.098 120.570 0.035 0.000 5.698 28 I HA -0.249 3.921 4.170 0.000 0.000 0.126 28 I C 0.894 177.040 176.117 0.047 0.000 1.816 28 I CA -0.070 61.249 61.300 0.033 0.000 2.037 28 I CB -2.407 35.608 38.000 0.024 0.000 3.379 28 I HN 0.357 nan 8.210 nan 0.000 0.169 29 N N 1.351 120.095 118.700 0.073 0.000 2.364 29 N HA 0.069 4.809 4.740 0.000 0.000 0.183 29 N C 1.219 176.769 175.510 0.067 0.000 1.022 29 N CA 1.091 54.217 53.050 0.126 0.000 0.883 29 N CB 0.031 38.633 38.487 0.191 0.000 0.965 29 N HN 0.748 nan 8.380 nan 0.000 0.438 30 A N 1.154 123.981 122.820 0.011 0.000 2.591 30 A HA 0.030 4.350 4.320 0.000 0.000 0.244 30 A C 0.348 177.865 177.584 -0.112 0.000 1.031 30 A CA 0.397 52.389 52.037 -0.075 0.000 0.767 30 A CB -0.330 18.649 19.000 -0.035 0.000 0.942 30 A HN 0.224 nan 8.150 nan 0.000 0.514 31 I N 4.401 124.830 120.570 -0.236 0.000 2.377 31 I HA 0.257 4.428 4.170 0.000 0.000 0.293 31 I C -1.966 174.085 176.117 -0.110 0.000 0.987 31 I CA -2.046 59.154 61.300 -0.167 0.000 1.185 31 I CB 1.413 39.268 38.000 -0.242 0.000 1.341 31 I HN 0.459 nan 8.210 nan 0.000 0.455 32 P HA -0.011 nan 4.420 nan 0.000 0.266 32 P C -0.016 177.265 177.300 -0.030 0.000 1.186 32 P CA 0.051 63.131 63.100 -0.033 0.000 0.767 32 P CB 0.698 32.389 31.700 -0.015 0.000 0.820 33 D N 0.659 121.046 120.400 -0.021 0.000 2.144 33 D HA -0.149 4.491 4.640 0.000 0.000 0.200 33 D C 1.364 177.664 176.300 0.000 0.000 0.978 33 D CA 1.181 55.176 54.000 -0.009 0.000 0.833 33 D CB -0.418 40.377 40.800 -0.007 0.000 0.961 33 D HN 0.571 nan 8.370 nan 0.000 0.470 34 D N 0.094 120.492 120.400 -0.003 0.000 2.309 34 D HA -0.174 4.466 4.640 0.000 0.000 0.212 34 D C 1.883 178.183 176.300 -0.000 0.000 0.968 34 D CA 0.490 54.488 54.000 -0.002 0.000 0.882 34 D CB -0.212 40.585 40.800 -0.004 0.000 0.918 34 D HN 0.274 nan 8.370 nan 0.000 0.503 35 M N -0.774 118.828 119.600 0.004 0.000 2.447 35 M HA 0.063 4.543 4.480 0.000 0.000 0.266 35 M C 2.104 178.417 176.300 0.023 0.000 1.120 35 M CA 0.211 55.519 55.300 0.013 0.000 1.166 35 M CB 0.100 32.710 32.600 0.016 0.000 1.349 35 M HN -0.095 nan 8.290 nan 0.000 0.463 36 M N 1.193 120.806 119.600 0.022 0.000 2.108 36 M HA -0.219 4.261 4.480 0.000 0.000 0.261 36 M C 1.084 177.428 176.300 0.074 0.000 1.066 36 M CA 1.985 57.313 55.300 0.046 0.000 1.107 36 M CB -0.359 32.266 32.600 0.041 0.000 1.356 36 M HN 0.216 nan 8.290 nan 0.000 0.406 37 D N 0.064 120.502 120.400 0.063 0.000 2.097 37 D HA -0.150 4.490 4.640 0.000 0.000 0.197 37 D C 1.633 177.949 176.300 0.027 0.000 0.984 37 D CA 1.369 55.416 54.000 0.078 0.000 0.826 37 D CB -0.555 40.268 40.800 0.038 0.000 0.973 37 D HN 0.367 nan 8.370 nan 0.000 0.460 38 D N 0.324 120.700 120.400 -0.040 0.000 2.182 38 D HA -0.096 4.544 4.640 0.000 0.000 0.201 38 D C 2.230 178.404 176.300 -0.211 0.000 0.986 38 D CA 0.364 54.266 54.000 -0.164 0.000 0.847 38 D CB -0.170 40.575 40.800 -0.092 0.000 0.942 38 D HN 0.291 nan 8.370 nan 0.000 0.467 39 I N -0.170 120.361 120.570 -0.065 0.000 2.252 39 I HA -0.285 3.885 4.170 0.000 0.000 0.245 39 I C 2.261 178.236 176.117 -0.237 0.000 1.102 39 I CA 0.774 61.992 61.300 -0.138 0.000 1.385 39 I CB -0.296 37.667 38.000 -0.061 0.000 1.064 39 I HN 0.002 nan 8.210 nan 0.000 0.414 40 Y N 1.892 122.061 120.300 -0.218 0.000 2.165 40 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 40 Y C 2.838 178.612 175.900 -0.210 0.000 1.155 40 Y CA 1.693 59.687 58.100 -0.177 0.000 1.164 40 Y CB -0.485 38.000 38.460 0.042 0.000 0.978 40 Y HN 0.051 nan 8.280 nan 0.000 0.513 41 S N -0.503 115.051 115.700 -0.243 0.000 2.359 41 S HA -0.254 4.216 4.470 0.000 0.000 0.224 41 S C 1.804 176.183 174.600 -0.368 0.000 1.035 41 S CA 1.832 59.834 58.200 -0.330 0.000 1.018 41 S CB -0.780 62.198 63.200 -0.371 0.000 0.876 41 S HN 0.645 nan 8.310 nan 0.000 0.448 42 Y N 1.492 121.534 120.300 -0.430 0.000 2.181 42 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 42 Y C 2.693 178.201 175.900 -0.652 0.000 1.146 42 Y CA 0.624 58.340 58.100 -0.640 0.000 1.164 42 Y CB -0.570 37.136 38.460 -1.257 0.000 0.982 42 Y HN 0.275 nan 8.280 nan 0.000 0.515 43 A N -0.326 122.148 122.820 -0.577 0.000 1.908 43 A HA -0.253 4.067 4.320 0.000 0.000 0.218 43 A C 1.943 179.472 177.584 -0.091 0.000 1.181 43 A CA 1.697 53.429 52.037 -0.508 0.000 0.627 43 A CB -1.220 17.049 19.000 -1.218 0.000 0.818 43 A HN 0.511 nan 8.150 nan 0.000 0.445 44 Y N 0.719 120.859 120.300 -0.267 0.000 2.114 44 Y HA -0.195 4.356 4.550 0.000 0.000 0.284 44 Y C 2.232 178.235 175.900 0.172 0.000 1.143 44 Y CA 1.652 59.745 58.100 -0.012 0.000 1.135 44 Y CB -0.645 37.694 38.460 -0.203 0.000 0.980 44 Y HN 0.365 nan 8.280 nan 0.000 0.499 45 D N -0.687 119.857 120.400 0.241 0.000 2.116 45 D HA -0.234 4.406 4.640 0.000 0.000 0.193 45 D C 2.239 178.771 176.300 0.388 0.000 0.998 45 D CA 1.633 55.798 54.000 0.275 0.000 0.836 45 D CB -0.659 40.349 40.800 0.347 0.000 0.951 45 D HN 0.388 nan 8.370 nan 0.000 0.449 46 F N -1.103 118.940 119.950 0.154 0.000 2.407 46 F HA -0.092 4.435 4.527 0.000 0.000 0.299 46 F C 2.175 178.082 175.800 0.179 0.000 1.097 46 F CA 0.051 58.152 58.000 0.169 0.000 1.422 46 F CB -0.084 39.063 39.000 0.245 0.000 1.067 46 F HN 0.022 nan 8.300 nan 0.000 0.539 47 Y N 1.343 121.808 120.300 0.274 0.000 2.114 47 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 47 Y C 2.363 178.289 175.900 0.043 0.000 1.119 47 Y CA 1.445 59.645 58.100 0.168 0.000 1.108 47 Y CB -0.418 38.167 38.460 0.209 0.000 0.995 47 Y HN -0.128 nan 8.280 nan 0.000 0.491 48 N N 0.961 119.588 118.700 -0.122 0.000 2.021 48 N HA -0.224 4.516 4.740 0.000 0.000 0.198 48 N C 1.247 176.666 175.510 -0.150 0.000 1.041 48 N CA 1.953 54.866 53.050 -0.228 0.000 0.862 48 N CB -0.606 37.778 38.487 -0.172 0.000 1.048 48 N HN 0.328 nan 8.380 nan 0.000 0.427 49 K N 0.479 120.840 120.400 -0.065 0.000 2.665 49 K HA 0.055 4.375 4.320 0.000 0.000 0.196 49 K C 1.062 177.611 176.600 -0.084 0.000 1.021 49 K CA 0.442 56.685 56.287 -0.072 0.000 1.066 49 K CB -0.456 32.000 32.500 -0.072 0.000 0.849 49 K HN 0.402 nan 8.250 nan 0.000 0.500 50 G N 1.306 110.049 108.800 -0.096 0.000 2.284 50 G HA2 -0.374 3.586 3.960 0.000 0.000 0.261 50 G HA3 -0.374 3.586 3.960 0.000 0.000 0.261 50 G C 0.164 175.042 174.900 -0.038 0.000 0.997 50 G CA 0.057 45.105 45.100 -0.086 0.000 0.621 50 G HN 0.406 nan 8.290 nan 0.000 0.534 51 R N 0.873 121.358 120.500 -0.025 0.000 2.609 51 R HA 0.327 4.667 4.340 0.000 0.000 0.271 51 R C 1.464 177.827 176.300 0.105 0.000 1.403 51 R CA -0.579 55.518 56.100 -0.005 0.000 1.138 51 R CB 0.038 30.269 30.300 -0.115 0.000 1.142 51 R HN 0.228 nan 8.270 nan 0.000 0.559 52 I N 1.743 122.366 120.570 0.089 0.000 2.133 52 I HA -0.226 3.944 4.170 0.000 0.000 0.238 52 I C 1.806 177.991 176.117 0.113 0.000 1.074 52 I CA 1.572 62.954 61.300 0.137 0.000 1.342 52 I CB -0.602 37.452 38.000 0.090 0.000 1.053 52 I HN 0.518 nan 8.210 nan 0.000 0.404 53 E N 0.581 120.811 120.200 0.051 0.000 2.209 53 E HA -0.235 4.115 4.350 0.000 0.000 0.196 53 E C 1.924 178.529 176.600 0.009 0.000 0.993 53 E CA 1.172 57.580 56.400 0.013 0.000 0.819 53 E CB -0.099 29.597 29.700 -0.006 0.000 0.745 53 E HN 0.589 nan 8.360 nan 0.000 0.477 54 E N 0.556 120.790 120.200 0.058 0.000 2.152 54 E HA -0.098 4.252 4.350 0.000 0.000 0.192 54 E C 1.995 178.616 176.600 0.035 0.000 0.983 54 E CA 0.843 57.280 56.400 0.062 0.000 0.818 54 E CB -0.033 29.815 29.700 0.246 0.000 0.758 54 E HN 0.229 nan 8.360 nan 0.000 0.467 55 A N 1.524 124.479 122.820 0.225 0.000 2.067 55 A HA -0.159 4.162 4.320 0.000 0.000 0.217 55 A C 2.025 179.728 177.584 0.198 0.000 1.156 55 A CA 0.948 53.141 52.037 0.259 0.000 0.683 55 A CB -0.299 18.973 19.000 0.453 0.000 0.808 55 A HN 0.249 nan 8.150 nan 0.000 0.455 56 E N 0.188 120.460 120.200 0.120 0.000 2.265 56 E HA -0.122 4.228 4.350 0.000 0.000 0.196 56 E C 1.512 178.127 176.600 0.025 0.000 0.996 56 E CA 1.369 57.802 56.400 0.054 0.000 0.832 56 E CB -0.079 29.579 29.700 -0.070 0.000 0.756 56 E HN 0.368 nan 8.360 nan 0.000 0.491 57 V N 0.354 120.219 119.914 -0.082 0.000 2.256 57 V HA -0.187 3.933 4.120 0.000 0.000 0.240 57 V C 1.971 178.026 176.094 -0.066 0.000 1.036 57 V CA 1.511 63.728 62.300 -0.138 0.000 1.008 57 V CB -0.799 30.831 31.823 -0.321 0.000 0.648 57 V HN 0.242 nan 8.190 nan 0.000 0.453 58 F N 0.157 120.027 119.950 -0.133 0.000 2.111 58 F HA -0.232 4.295 4.527 0.000 0.000 0.300 58 F C 2.174 177.884 175.800 -0.149 0.000 1.088 58 F CA 1.613 59.471 58.000 -0.236 0.000 1.243 58 F CB -1.251 37.475 39.000 -0.456 0.000 0.996 58 F HN 0.077 nan 8.300 nan 0.000 0.483 59 F N -0.592 119.476 119.950 0.197 0.000 2.098 59 F HA -0.109 4.418 4.527 0.000 0.000 0.294 59 F C 2.643 178.505 175.800 0.104 0.000 1.107 59 F CA 1.238 59.310 58.000 0.122 0.000 1.234 59 F CB -0.579 38.458 39.000 0.062 0.000 1.002 59 F HN -0.264 nan 8.300 nan 0.000 0.472 60 R N -0.177 120.483 120.500 0.266 0.000 2.211 60 R HA -0.232 4.108 4.340 0.000 0.000 0.240 60 R C 2.152 178.549 176.300 0.162 0.000 1.144 60 R CA 1.410 57.622 56.100 0.186 0.000 0.992 60 R CB -0.527 29.851 30.300 0.130 0.000 0.869 60 R HN 0.337 nan 8.270 nan 0.000 0.462 61 F N 0.688 120.657 119.950 0.032 0.000 2.098 61 F HA -0.092 4.435 4.527 0.000 0.000 0.294 61 F C 1.855 177.658 175.800 0.006 0.000 1.107 61 F CA 1.228 59.227 58.000 -0.002 0.000 1.234 61 F CB -0.268 38.755 39.000 0.038 0.000 1.002 61 F HN -0.077 nan 8.300 nan 0.000 0.472 62 L N -0.494 120.819 121.223 0.151 0.000 2.042 62 L HA -0.321 4.019 4.340 0.000 0.000 0.210 62 L C 2.569 179.388 176.870 -0.085 0.000 1.076 62 L CA 1.420 56.176 54.840 -0.140 0.000 0.749 62 L CB -0.941 40.805 42.059 -0.522 0.000 0.893 62 L HN 0.321 nan 8.230 nan 0.000 0.432 63 C N -0.447 118.883 119.300 0.050 0.000 2.440 63 C HA -0.103 4.357 4.460 0.000 0.000 0.278 63 C C 2.703 177.770 174.990 0.128 0.000 1.295 63 C CA 0.148 59.248 59.018 0.135 0.000 1.738 63 C CB -0.617 27.228 27.740 0.174 0.000 1.987 63 C HN 0.431 nan 8.230 nan 0.000 0.492 64 I N -0.431 120.118 120.570 -0.035 0.000 2.208 64 I HA -0.250 3.920 4.170 0.000 0.000 0.245 64 I C 2.377 178.358 176.117 -0.227 0.000 1.097 64 I CA 1.894 63.083 61.300 -0.185 0.000 1.363 64 I CB -0.425 37.359 38.000 -0.360 0.000 1.051 64 I HN 0.324 nan 8.210 nan 0.000 0.413 65 Y N 0.516 120.697 120.300 -0.197 0.000 2.144 65 Y HA -0.131 4.420 4.550 0.000 0.000 0.272 65 Y C 1.448 177.345 175.900 -0.006 0.000 1.092 65 Y CA 0.981 58.993 58.100 -0.147 0.000 1.080 65 Y CB -0.453 37.875 38.460 -0.220 0.000 1.003 65 Y HN 0.015 nan 8.280 nan 0.000 0.477 66 D N -0.190 120.366 120.400 0.259 0.000 2.518 66 D HA 0.026 4.666 4.640 0.000 0.000 0.230 66 D C 0.487 176.924 176.300 0.227 0.000 1.138 66 D CA -0.234 53.922 54.000 0.261 0.000 0.964 66 D CB -0.570 40.425 40.800 0.324 0.000 1.011 66 D HN 0.129 nan 8.370 nan 0.000 0.517 67 F N 1.974 121.876 119.950 -0.080 0.000 2.502 67 F HA -0.016 4.511 4.527 0.000 0.000 0.298 67 F C 0.466 176.071 175.800 -0.325 0.000 1.111 67 F CA 0.840 58.687 58.000 -0.254 0.000 1.445 67 F CB 0.065 38.781 39.000 -0.474 0.000 1.081 67 F HN 0.299 nan 8.300 nan 0.000 0.558 68 Y N -0.164 120.208 120.300 0.119 0.000 2.718 68 Y HA 0.171 4.721 4.550 0.000 0.000 0.322 68 Y C 0.347 176.195 175.900 -0.086 0.000 1.122 68 Y CA -0.651 57.458 58.100 0.015 0.000 1.348 68 Y CB -0.673 37.834 38.460 0.077 0.000 1.174 68 Y HN -0.099 nan 8.280 nan 0.000 0.523 69 N N 0.581 119.235 118.700 -0.077 0.000 2.457 69 N HA 0.103 4.843 4.740 0.000 0.000 0.250 69 N C 0.860 176.220 175.510 -0.249 0.000 0.982 69 N CA 0.071 52.983 53.050 -0.230 0.000 0.941 69 N CB 1.566 39.737 38.487 -0.526 0.000 1.120 69 N HN 0.081 nan 8.380 nan 0.000 0.505 70 V N 2.897 122.696 119.914 -0.192 0.000 2.332 70 V HA -0.218 3.902 4.120 0.000 0.000 0.248 70 V C 1.614 177.626 176.094 -0.136 0.000 1.055 70 V CA 1.559 63.782 62.300 -0.128 0.000 1.038 70 V CB -0.286 31.494 31.823 -0.070 0.000 0.651 70 V HN 0.617 nan 8.190 nan 0.000 0.450 71 D N -0.905 119.349 120.400 -0.243 0.000 2.144 71 D HA -0.160 4.480 4.640 0.000 0.000 0.199 71 D C 2.113 178.406 176.300 -0.012 0.000 0.984 71 D CA 1.601 55.481 54.000 -0.200 0.000 0.834 71 D CB -0.182 40.346 40.800 -0.453 0.000 0.955 71 D HN 0.630 nan 8.370 nan 0.000 0.465 72 Y N 0.433 120.696 120.300 -0.062 0.000 2.220 72 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 72 Y C 2.577 178.440 175.900 -0.061 0.000 1.129 72 Y CA -0.201 57.937 58.100 0.064 0.000 1.161 72 Y CB 0.068 38.559 38.460 0.051 0.000 0.997 72 Y HN -0.091 nan 8.280 nan 0.000 0.522 73 I N -0.190 120.357 120.570 -0.039 0.000 2.179 73 I HA -0.306 3.864 4.170 0.000 0.000 0.242 73 I C 2.250 178.265 176.117 -0.170 0.000 1.088 73 I CA 1.473 62.669 61.300 -0.173 0.000 1.357 73 I CB -0.840 37.006 38.000 -0.257 0.000 1.051 73 I HN 0.367 nan 8.210 nan 0.000 0.409 74 M N 0.655 120.196 119.600 -0.098 0.000 2.108 74 M HA -0.144 4.336 4.480 0.000 0.000 0.261 74 M C 2.423 178.592 176.300 -0.217 0.000 1.066 74 M CA 1.883 57.149 55.300 -0.056 0.000 1.107 74 M CB -1.859 30.784 32.600 0.071 0.000 1.356 74 M HN 0.300 nan 8.290 nan 0.000 0.406 75 G N 0.390 108.985 108.800 -0.342 0.000 2.480 75 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 75 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 75 G C 1.506 175.754 174.900 -1.086 0.000 1.200 75 G CA 0.798 45.303 45.100 -0.993 0.000 0.782 75 G HN 0.366 nan 8.290 nan 0.000 0.554 76 L N 1.573 122.385 121.223 -0.684 0.000 2.012 76 L HA 0.067 4.407 4.340 0.000 0.000 0.210 76 L C 3.134 179.881 176.870 -0.205 0.000 1.073 76 L CA 2.170 56.818 54.840 -0.321 0.000 0.748 76 L CB -1.038 41.011 42.059 -0.016 0.000 0.891 76 L HN 0.282 nan 8.230 nan 0.000 0.431 77 A N -0.654 122.007 122.820 -0.265 0.000 1.908 77 A HA -0.141 4.179 4.320 0.000 0.000 0.218 77 A C 2.441 179.842 177.584 -0.305 0.000 1.181 77 A CA 1.902 53.708 52.037 -0.385 0.000 0.627 77 A CB -1.161 17.224 19.000 -1.024 0.000 0.818 77 A HN 0.553 nan 8.150 nan 0.000 0.445 78 A N -0.402 122.249 122.820 -0.281 0.000 2.024 78 A HA -0.086 4.234 4.320 0.000 0.000 0.220 78 A C 2.083 179.619 177.584 -0.080 0.000 1.164 78 A CA 1.566 53.530 52.037 -0.122 0.000 0.643 78 A CB -0.528 18.351 19.000 -0.201 0.000 0.806 78 A HN 0.538 nan 8.150 nan 0.000 0.451 79 I N -2.552 117.901 120.570 -0.195 0.000 2.400 79 I HA -0.174 3.996 4.170 0.000 0.000 0.248 79 I C 2.140 178.172 176.117 -0.140 0.000 1.109 79 I CA 1.016 62.234 61.300 -0.135 0.000 1.425 79 I CB -0.382 37.490 38.000 -0.214 0.000 1.094 79 I HN 0.386 nan 8.210 nan 0.000 0.425 80 Y N 0.859 121.103 120.300 -0.094 0.000 2.403 80 Y HA -0.268 4.282 4.550 0.000 0.000 0.291 80 Y C 2.738 178.550 175.900 -0.146 0.000 1.143 80 Y CA 1.194 59.228 58.100 -0.111 0.000 1.257 80 Y CB -0.155 38.235 38.460 -0.117 0.000 0.984 80 Y HN 0.267 nan 8.280 nan 0.000 0.550 81 Q N 0.282 120.122 119.800 0.067 0.000 2.096 81 Q HA -0.114 4.226 4.340 0.000 0.000 0.197 81 Q C 2.077 178.099 176.000 0.036 0.000 0.964 81 Q CA 1.174 57.034 55.803 0.095 0.000 0.838 81 Q CB -0.038 28.860 28.738 0.266 0.000 0.906 81 Q HN 0.530 nan 8.270 nan 0.000 0.444 82 I N 0.687 121.298 120.570 0.069 0.000 2.315 82 I HA -0.248 3.922 4.170 0.000 0.000 0.248 82 I C 1.826 177.934 176.117 -0.015 0.000 1.117 82 I CA 1.131 62.474 61.300 0.071 0.000 1.404 82 I CB -0.234 37.836 38.000 0.118 0.000 1.071 82 I HN 0.069 nan 8.210 nan 0.000 0.419 83 K N 1.012 121.375 120.400 -0.062 0.000 2.555 83 K HA -0.062 4.259 4.320 0.000 0.000 0.193 83 K C 0.105 176.595 176.600 -0.183 0.000 1.032 83 K CA 0.400 56.636 56.287 -0.086 0.000 1.004 83 K CB -0.035 32.422 32.500 -0.072 0.000 0.804 83 K HN 0.285 nan 8.250 nan 0.000 0.496 84 E N -0.139 119.824 120.200 -0.396 0.000 3.070 84 E HA -0.239 4.111 4.350 0.000 0.000 0.285 84 E C -0.789 175.273 176.600 -0.897 0.000 0.972 84 E CA 0.513 56.380 56.400 -0.888 0.000 0.915 84 E CB -1.357 28.164 29.700 -0.298 0.000 1.466 84 E HN 0.471 nan 8.360 nan 0.000 0.432 85 Q N -0.249 119.237 119.800 -0.524 0.000 3.091 85 Q HA 0.240 4.580 4.340 0.000 0.000 0.301 85 Q C 0.629 176.518 176.000 -0.186 0.000 1.337 85 Q CA -0.318 55.346 55.803 -0.232 0.000 1.083 85 Q CB -0.080 28.659 28.738 0.002 0.000 1.477 85 Q HN 0.251 nan 8.270 nan 0.000 0.537 86 F N 0.242 120.233 119.950 0.069 0.000 2.171 86 F HA -0.258 4.270 4.527 0.000 0.000 0.300 86 F C 2.484 178.305 175.800 0.036 0.000 1.090 86 F CA 0.864 58.904 58.000 0.067 0.000 1.293 86 F CB 0.113 39.151 39.000 0.065 0.000 1.013 86 F HN 0.385 nan 8.300 nan 0.000 0.486 87 Q N 0.989 120.891 119.800 0.169 0.000 2.061 87 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 87 Q C 2.016 178.020 176.000 0.007 0.000 0.984 87 Q CA 1.919 57.771 55.803 0.082 0.000 0.846 87 Q CB -0.465 28.301 28.738 0.046 0.000 0.902 87 Q HN 0.488 nan 8.270 nan 0.000 0.421 88 Q N -0.746 119.004 119.800 -0.084 0.000 2.046 88 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 88 Q C 2.096 177.967 176.000 -0.215 0.000 0.975 88 Q CA 1.319 56.976 55.803 -0.243 0.000 0.836 88 Q CB -0.334 28.071 28.738 -0.555 0.000 0.896 88 Q HN 0.493 nan 8.270 nan 0.000 0.428 89 A N 1.409 124.168 122.820 -0.100 0.000 1.940 89 A HA -0.154 4.166 4.320 0.000 0.000 0.219 89 A C 2.321 179.891 177.584 -0.024 0.000 1.176 89 A CA 1.724 53.726 52.037 -0.058 0.000 0.631 89 A CB -0.714 18.351 19.000 0.108 0.000 0.814 89 A HN 0.403 nan 8.150 nan 0.000 0.446 90 A N -0.087 122.813 122.820 0.132 0.000 1.930 90 A HA -0.124 4.196 4.320 0.000 0.000 0.217 90 A C 1.689 179.350 177.584 0.129 0.000 1.175 90 A CA 1.649 53.813 52.037 0.212 0.000 0.627 90 A CB -0.428 18.666 19.000 0.156 0.000 0.815 90 A HN 0.479 nan 8.150 nan 0.000 0.443 91 D N -0.013 120.412 120.400 0.042 0.000 2.224 91 D HA -0.056 4.584 4.640 0.000 0.000 0.205 91 D C 1.900 178.224 176.300 0.040 0.000 0.965 91 D CA 0.665 54.686 54.000 0.036 0.000 0.852 91 D CB -0.197 40.602 40.800 -0.002 0.000 0.947 91 D HN 0.438 nan 8.370 nan 0.000 0.494 92 L N -0.214 120.993 121.223 -0.026 0.000 2.044 92 L HA -0.172 4.169 4.340 0.000 0.000 0.205 92 L C 2.377 179.232 176.870 -0.025 0.000 1.075 92 L CA 0.845 55.647 54.840 -0.064 0.000 0.747 92 L CB -0.358 41.593 42.059 -0.180 0.000 0.903 92 L HN -0.009 nan 8.230 nan 0.000 0.435 93 Y N 0.069 120.398 120.300 0.048 0.000 2.207 93 Y HA -0.286 4.264 4.550 0.000 0.000 0.287 93 Y C 2.620 178.576 175.900 0.094 0.000 1.156 93 Y CA 0.935 59.075 58.100 0.067 0.000 1.182 93 Y CB -1.032 37.469 38.460 0.069 0.000 0.979 93 Y HN 0.169 nan 8.280 nan 0.000 0.521 94 A N -0.515 122.449 122.820 0.241 0.000 1.917 94 A HA -0.194 4.127 4.320 0.000 0.000 0.219 94 A C 2.465 180.159 177.584 0.184 0.000 1.182 94 A CA 2.300 54.458 52.037 0.202 0.000 0.633 94 A CB -1.188 17.895 19.000 0.138 0.000 0.819 94 A HN 0.264 nan 8.150 nan 0.000 0.448 95 V N -0.587 119.410 119.914 0.140 0.000 2.488 95 V HA -0.120 4.000 4.120 0.000 0.000 0.246 95 V C 2.986 179.128 176.094 0.080 0.000 1.046 95 V CA 1.559 63.924 62.300 0.108 0.000 1.053 95 V CB -1.053 30.842 31.823 0.121 0.000 0.679 95 V HN 0.609 nan 8.190 nan 0.000 0.458 96 A N -0.750 122.129 122.820 0.098 0.000 2.024 96 A HA -0.234 4.086 4.320 0.000 0.000 0.220 96 A C 2.114 179.787 177.584 0.148 0.000 1.164 96 A CA 2.015 54.109 52.037 0.095 0.000 0.643 96 A CB -0.617 18.474 19.000 0.153 0.000 0.806 96 A HN 0.618 nan 8.150 nan 0.000 0.451 97 F N -0.149 119.806 119.950 0.009 0.000 2.317 97 F HA 0.240 4.767 4.527 0.000 0.000 0.293 97 F C 2.380 178.137 175.800 -0.073 0.000 1.085 97 F CA 0.801 58.766 58.000 -0.058 0.000 1.390 97 F CB 0.015 38.967 39.000 -0.080 0.000 1.077 97 F HN 0.239 nan 8.300 nan 0.000 0.517 98 A N 1.057 123.740 122.820 -0.228 0.000 1.933 98 A HA -0.127 4.193 4.320 0.000 0.000 0.218 98 A C 2.000 179.454 177.584 -0.217 0.000 1.175 98 A CA 1.637 53.497 52.037 -0.295 0.000 0.628 98 A CB -1.132 17.805 19.000 -0.105 0.000 0.814 98 A HN 0.509 nan 8.150 nan 0.000 0.444 99 L N -0.368 120.791 121.223 -0.107 0.000 2.478 99 L HA 0.088 4.428 4.340 0.000 0.000 0.223 99 L C 1.513 178.322 176.870 -0.102 0.000 1.140 99 L CA 0.064 54.860 54.840 -0.074 0.000 0.842 99 L CB -0.482 41.569 42.059 -0.014 0.000 0.953 99 L HN 0.393 nan 8.230 nan 0.000 0.452 100 G N 1.841 110.551 108.800 -0.149 0.000 2.439 100 G HA2 0.112 4.072 3.960 0.000 0.000 0.298 100 G HA3 0.112 4.072 3.960 0.000 0.000 0.298 100 G C 0.440 175.235 174.900 -0.175 0.000 1.044 100 G CA -0.508 44.529 45.100 -0.105 0.000 1.168 100 G HN 0.356 nan 8.290 nan 0.000 0.433 101 K N 2.604 122.950 120.400 -0.090 0.000 2.307 101 K HA -0.016 4.304 4.320 0.000 0.000 0.219 101 K C -0.032 176.556 176.600 -0.020 0.000 1.220 101 K CA -0.415 55.831 56.287 -0.069 0.000 1.208 101 K CB -0.380 32.099 32.500 -0.035 0.000 1.270 101 K HN 0.335 nan 8.250 nan 0.000 0.225 102 N N 1.404 120.075 118.700 -0.048 0.000 2.758 102 N HA -0.157 4.583 4.740 0.000 0.000 0.248 102 N C -1.309 174.285 175.510 0.140 0.000 1.076 102 N CA 1.288 54.385 53.050 0.078 0.000 0.696 102 N CB -0.941 37.653 38.487 0.177 0.000 0.979 102 N HN 0.751 nan 8.380 nan 0.000 0.550 103 D N -0.419 120.033 120.400 0.087 0.000 2.329 103 D HA 0.241 4.881 4.640 0.000 0.000 0.232 103 D C 0.309 176.629 176.300 0.033 0.000 1.088 103 D CA -0.309 53.761 54.000 0.117 0.000 0.835 103 D CB 0.260 41.120 40.800 0.101 0.000 1.078 103 D HN 0.206 nan 8.370 nan 0.000 0.495 104 Y N 1.850 122.184 120.300 0.057 0.000 2.457 104 Y HA 0.042 4.592 4.550 0.000 0.000 0.263 104 Y C 2.273 178.096 175.900 -0.129 0.000 1.164 104 Y CA 0.048 58.080 58.100 -0.113 0.000 1.274 104 Y CB 0.587 38.991 38.460 -0.092 0.000 1.097 104 Y HN 0.358 nan 8.280 nan 0.000 0.523 105 T N 1.165 115.741 114.554 0.036 0.000 2.635 105 T HA -0.165 4.185 4.350 0.000 0.000 0.267 105 T C -0.499 174.172 174.700 -0.049 0.000 1.040 105 T CA 1.714 63.809 62.100 -0.008 0.000 1.156 105 T CB -1.171 67.741 68.868 0.073 0.000 0.863 105 T HN 0.183 nan 8.240 nan 0.000 0.430 106 P HA -0.042 nan 4.420 nan 0.000 0.216 106 P C 1.579 178.730 177.300 -0.249 0.000 1.150 106 P CA 0.644 63.722 63.100 -0.038 0.000 0.843 106 P CB -0.203 31.589 31.700 0.153 0.000 0.787 107 V N -1.260 118.457 119.914 -0.328 0.000 2.453 107 V HA -0.205 3.915 4.120 0.000 0.000 0.247 107 V C 2.130 178.046 176.094 -0.297 0.000 1.048 107 V CA 1.447 63.528 62.300 -0.366 0.000 1.049 107 V CB -1.238 30.313 31.823 -0.454 0.000 0.672 107 V HN 0.041 nan 8.190 nan 0.000 0.457 108 F N 0.694 120.420 119.950 -0.374 0.000 2.095 108 F HA -0.245 4.282 4.527 0.000 0.000 0.298 108 F C 2.605 178.124 175.800 -0.469 0.000 1.104 108 F CA 2.109 59.876 58.000 -0.389 0.000 1.232 108 F CB -0.335 38.439 39.000 -0.376 0.000 0.987 108 F HN 0.263 nan 8.300 nan 0.000 0.475 109 H N -0.505 118.271 119.070 -0.489 0.000 2.389 109 H HA -0.082 4.474 4.556 0.000 0.000 0.299 109 H C 2.200 177.179 175.328 -0.580 0.000 1.081 109 H CA 1.796 57.441 56.048 -0.672 0.000 1.345 109 H CB -1.120 28.092 29.762 -0.917 0.000 1.393 109 H HN 0.274 nan 8.280 nan 0.000 0.520 110 T N 0.076 114.383 114.554 -0.412 0.000 2.897 110 T HA -0.109 4.241 4.350 0.000 0.000 0.271 110 T C 2.248 176.750 174.700 -0.330 0.000 1.084 110 T CA 0.975 62.950 62.100 -0.208 0.000 1.123 110 T CB -0.448 68.339 68.868 -0.135 0.000 0.865 110 T HN 0.542 nan 8.240 nan 0.000 0.496 111 G N 0.908 109.345 108.800 -0.605 0.000 2.404 111 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 111 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 111 G C 1.462 176.034 174.900 -0.547 0.000 1.189 111 G CA 0.341 44.879 45.100 -0.938 0.000 0.789 111 G HN 0.431 nan 8.290 nan 0.000 0.533 112 Q N -0.571 118.945 119.800 -0.473 0.000 2.112 112 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 112 Q C 2.774 178.688 176.000 -0.143 0.000 0.987 112 Q CA 1.644 57.325 55.803 -0.205 0.000 0.858 112 Q CB -0.338 28.278 28.738 -0.202 0.000 0.905 112 Q HN 0.541 nan 8.270 nan 0.000 0.420 113 C N 0.319 119.552 119.300 -0.112 0.000 2.473 113 C HA -0.110 4.350 4.460 0.000 0.000 0.279 113 C C 2.483 177.393 174.990 -0.133 0.000 1.250 113 C CA 0.373 59.355 59.018 -0.060 0.000 1.713 113 C CB -0.813 27.019 27.740 0.154 0.000 2.066 113 C HN 0.530 nan 8.230 nan 0.000 0.474 114 Q N 0.258 119.993 119.800 -0.108 0.000 2.308 114 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 114 Q C 2.023 177.970 176.000 -0.088 0.000 0.985 114 Q CA 1.141 56.889 55.803 -0.091 0.000 0.881 114 Q CB -0.516 28.152 28.738 -0.117 0.000 0.917 114 Q HN 0.557 nan 8.270 nan 0.000 0.443 115 L N 0.441 121.605 121.223 -0.099 0.000 2.068 115 L HA -0.087 4.254 4.340 0.000 0.000 0.204 115 L C 2.180 178.977 176.870 -0.121 0.000 1.076 115 L CA 1.649 56.463 54.840 -0.045 0.000 0.753 115 L CB -0.370 41.725 42.059 0.060 0.000 0.910 115 L HN 0.087 nan 8.230 nan 0.000 0.439 116 R N -0.823 119.504 120.500 -0.287 0.000 2.235 116 R HA 0.002 4.342 4.340 0.000 0.000 0.213 116 R C 1.607 177.750 176.300 -0.261 0.000 1.059 116 R CA 0.559 56.405 56.100 -0.423 0.000 0.997 116 R CB -0.282 29.368 30.300 -1.083 0.000 0.884 116 R HN 0.324 nan 8.270 nan 0.000 0.462 117 L N 1.557 122.678 121.223 -0.170 0.000 2.645 117 L HA 0.073 4.413 4.340 0.000 0.000 0.235 117 L C 0.009 176.866 176.870 -0.020 0.000 1.150 117 L CA 0.091 54.911 54.840 -0.033 0.000 0.911 117 L CB -0.237 41.827 42.059 0.009 0.000 1.077 117 L HN 0.090 nan 8.230 nan 0.000 0.438 118 K N 0.336 120.713 120.400 -0.039 0.000 3.311 118 K HA -0.220 4.100 4.320 0.000 0.000 0.270 118 K C 0.300 176.897 176.600 -0.006 0.000 0.927 118 K CA 0.689 56.966 56.287 -0.016 0.000 0.706 118 K CB -1.543 30.954 32.500 -0.004 0.000 1.418 118 K HN 0.400 nan 8.250 nan 0.000 0.459 119 A N 0.559 123.372 122.820 -0.011 0.000 3.297 119 A HA 0.325 4.645 4.320 0.000 0.000 0.304 119 A C -1.288 176.294 177.584 -0.004 0.000 0.963 119 A CA -0.872 51.162 52.037 -0.005 0.000 0.935 119 A CB 0.469 19.465 19.000 -0.006 0.000 1.093 119 A HN 0.041 nan 8.150 nan 0.000 0.480 120 P HA -0.127 nan 4.420 nan 0.000 0.231 120 P C 1.193 178.512 177.300 0.032 0.000 1.158 120 P CA 0.472 63.591 63.100 0.032 0.000 0.763 120 P CB 0.273 31.997 31.700 0.039 0.000 0.805 121 L N 0.117 121.350 121.223 0.016 0.000 2.131 121 L HA -0.013 4.327 4.340 0.000 0.000 0.206 121 L C 2.297 179.167 176.870 -0.000 0.000 1.087 121 L CA 1.748 56.597 54.840 0.015 0.000 0.767 121 L CB -1.072 40.995 42.059 0.012 0.000 0.917 121 L HN 0.035 nan 8.230 nan 0.000 0.441 122 K N -0.410 119.979 120.400 -0.018 0.000 2.097 122 K HA -0.067 4.253 4.320 0.000 0.000 0.205 122 K C 2.126 178.667 176.600 -0.099 0.000 1.050 122 K CA 1.178 57.437 56.287 -0.046 0.000 0.938 122 K CB -0.049 32.425 32.500 -0.044 0.000 0.718 122 K HN 0.222 nan 8.250 nan 0.000 0.442 123 A N 2.106 124.870 122.820 -0.093 0.000 1.877 123 A HA -0.222 4.098 4.320 0.000 0.000 0.216 123 A C 2.086 179.587 177.584 -0.139 0.000 1.186 123 A CA 1.661 53.592 52.037 -0.176 0.000 0.620 123 A CB -0.412 18.580 19.000 -0.013 0.000 0.822 123 A HN 0.196 nan 8.150 nan 0.000 0.443 124 K N -0.479 119.963 120.400 0.068 0.000 2.063 124 K HA -0.200 4.120 4.320 0.000 0.000 0.208 124 K C 2.027 178.677 176.600 0.084 0.000 1.048 124 K CA 1.749 58.138 56.287 0.170 0.000 0.928 124 K CB -0.161 32.409 32.500 0.116 0.000 0.713 124 K HN 0.638 nan 8.250 nan 0.000 0.442 125 E N -0.251 119.946 120.200 -0.004 0.000 2.106 125 E HA -0.185 4.165 4.350 0.000 0.000 0.192 125 E C 2.111 178.675 176.600 -0.060 0.000 0.984 125 E CA 1.168 57.560 56.400 -0.013 0.000 0.806 125 E CB 0.004 29.693 29.700 -0.018 0.000 0.750 125 E HN 0.415 nan 8.360 nan 0.000 0.458 126 C N 0.043 119.225 119.300 -0.196 0.000 2.432 126 C HA -0.143 4.317 4.460 0.000 0.000 0.277 126 C C 2.328 177.175 174.990 -0.240 0.000 1.249 126 C CA 0.650 59.488 59.018 -0.300 0.000 1.725 126 C CB -1.139 26.280 27.740 -0.535 0.000 2.028 126 C HN 0.404 nan 8.230 nan 0.000 0.477 127 F N 0.923 120.853 119.950 -0.034 0.000 2.113 127 F HA -0.138 4.389 4.527 0.000 0.000 0.297 127 F C 2.502 178.309 175.800 0.011 0.000 1.103 127 F CA 1.580 59.584 58.000 0.007 0.000 1.248 127 F CB -0.683 38.334 39.000 0.028 0.000 0.999 127 F HN 0.261 nan 8.300 nan 0.000 0.475 128 E N 0.275 120.587 120.200 0.187 0.000 2.118 128 E HA -0.249 4.101 4.350 0.000 0.000 0.195 128 E C 2.046 178.681 176.600 0.058 0.000 0.992 128 E CA 1.101 57.562 56.400 0.101 0.000 0.804 128 E CB -0.274 29.473 29.700 0.078 0.000 0.741 128 E HN 0.249 nan 8.360 nan 0.000 0.458 129 L N 0.041 121.296 121.223 0.054 0.000 2.093 129 L HA -0.130 4.210 4.340 0.000 0.000 0.208 129 L C 2.108 178.962 176.870 -0.026 0.000 1.085 129 L CA 1.126 56.005 54.840 0.065 0.000 0.755 129 L CB -0.073 42.026 42.059 0.067 0.000 0.904 129 L HN -0.031 nan 8.230 nan 0.000 0.435 130 V N -0.430 119.471 119.914 -0.022 0.000 2.358 130 V HA -0.284 3.836 4.120 0.000 0.000 0.246 130 V C 2.407 178.422 176.094 -0.132 0.000 1.047 130 V CA 1.999 64.243 62.300 -0.094 0.000 1.035 130 V CB -0.406 31.457 31.823 0.067 0.000 0.658 130 V HN 0.382 nan 8.190 nan 0.000 0.452 131 I N -0.284 120.260 120.570 -0.044 0.000 2.361 131 I HA -0.282 3.888 4.170 0.000 0.000 0.251 131 I C 2.558 178.606 176.117 -0.116 0.000 1.133 131 I CA 1.667 62.934 61.300 -0.056 0.000 1.413 131 I CB -0.185 37.809 38.000 -0.009 0.000 1.073 131 I HN 0.393 nan 8.210 nan 0.000 0.424 132 Q N -0.271 119.441 119.800 -0.147 0.000 2.269 132 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 132 Q C 1.477 177.204 176.000 -0.455 0.000 0.946 132 Q CA 1.234 56.877 55.803 -0.266 0.000 0.877 132 Q CB 0.257 28.838 28.738 -0.262 0.000 0.963 132 Q HN 0.592 nan 8.270 nan 0.000 0.472 133 H N -1.578 117.286 119.070 -0.342 0.000 3.058 133 H HA 0.276 4.832 4.556 0.000 0.000 0.258 133 H C -0.044 175.027 175.328 -0.429 0.000 1.015 133 H CA 0.074 55.871 56.048 -0.419 0.000 1.210 133 H CB 1.052 30.473 29.762 -0.568 0.000 1.481 133 H HN -0.028 nan 8.280 nan 0.000 0.492 134 S N 0.149 115.639 115.700 -0.350 0.000 2.584 134 S HA 0.096 4.566 4.470 0.000 0.000 0.273 134 S C 0.771 175.347 174.600 -0.040 0.000 1.311 134 S CA -0.384 57.730 58.200 -0.144 0.000 1.034 134 S CB 0.513 63.657 63.200 -0.094 0.000 0.939 134 S HN 0.472 nan 8.310 nan 0.000 0.513 135 N N 1.343 120.061 118.700 0.029 0.000 2.184 135 N HA 0.130 4.870 4.740 0.000 0.000 0.206 135 N C -0.960 174.559 175.510 0.016 0.000 1.151 135 N CA -0.157 52.906 53.050 0.021 0.000 0.878 135 N CB 0.377 38.891 38.487 0.044 0.000 1.014 135 N HN 0.514 nan 8.380 nan 0.000 0.512 136 D N 1.248 121.658 120.400 0.016 0.000 2.383 136 D HA -0.023 4.617 4.640 0.000 0.000 0.245 136 D C 0.920 177.204 176.300 -0.027 0.000 1.263 136 D CA 0.201 54.200 54.000 -0.001 0.000 0.936 136 D CB 0.945 41.744 40.800 -0.003 0.000 1.053 136 D HN 0.075 nan 8.370 nan 0.000 0.507 137 E N 3.704 123.891 120.200 -0.022 0.000 2.110 137 E HA -0.206 4.144 4.350 0.000 0.000 0.193 137 E C 1.697 178.271 176.600 -0.043 0.000 0.988 137 E CA 1.266 57.648 56.400 -0.029 0.000 0.804 137 E CB 0.075 29.764 29.700 -0.019 0.000 0.745 137 E HN 0.489 nan 8.360 nan 0.000 0.458 138 K N -0.212 120.161 120.400 -0.044 0.000 2.097 138 K HA -0.140 4.180 4.320 0.000 0.000 0.205 138 K C 2.112 178.646 176.600 -0.110 0.000 1.050 138 K CA 1.224 57.476 56.287 -0.059 0.000 0.938 138 K CB -0.217 32.257 32.500 -0.043 0.000 0.718 138 K HN 0.245 nan 8.250 nan 0.000 0.442 139 L N 1.732 122.874 121.223 -0.135 0.000 2.072 139 L HA -0.078 4.262 4.340 0.000 0.000 0.205 139 L C 2.018 178.762 176.870 -0.210 0.000 1.079 139 L CA 1.662 56.355 54.840 -0.245 0.000 0.752 139 L CB -0.251 41.683 42.059 -0.209 0.000 0.906 139 L HN 0.054 nan 8.230 nan 0.000 0.436 140 K N -0.332 119.999 120.400 -0.114 0.000 2.103 140 K HA -0.157 4.163 4.320 0.000 0.000 0.207 140 K C 2.078 178.641 176.600 -0.062 0.000 1.048 140 K CA 1.904 58.146 56.287 -0.074 0.000 0.930 140 K CB -0.302 32.163 32.500 -0.057 0.000 0.716 140 K HN 0.398 nan 8.250 nan 0.000 0.444 141 I N 1.236 121.765 120.570 -0.068 0.000 2.179 141 I HA -0.328 3.842 4.170 0.000 0.000 0.242 141 I C 2.194 178.283 176.117 -0.045 0.000 1.088 141 I CA 1.446 62.717 61.300 -0.049 0.000 1.357 141 I CB -0.249 37.724 38.000 -0.044 0.000 1.051 141 I HN 0.153 nan 8.210 nan 0.000 0.409 142 K N 0.909 121.247 120.400 -0.103 0.000 2.032 142 K HA -0.184 4.136 4.320 0.000 0.000 0.209 142 K C 2.274 178.911 176.600 0.063 0.000 1.048 142 K CA 1.686 57.929 56.287 -0.073 0.000 0.927 142 K CB -0.327 31.948 32.500 -0.375 0.000 0.712 142 K HN 0.324 nan 8.250 nan 0.000 0.441 143 A N 1.195 124.014 122.820 -0.001 0.000 1.902 143 A HA -0.246 4.074 4.320 0.000 0.000 0.217 143 A C 2.174 179.793 177.584 0.058 0.000 1.181 143 A CA 1.702 53.850 52.037 0.185 0.000 0.623 143 A CB -0.477 18.662 19.000 0.230 0.000 0.818 143 A HN 0.267 nan 8.150 nan 0.000 0.443 144 Q N 0.192 120.009 119.800 0.029 0.000 2.016 144 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 144 Q C 2.200 178.191 176.000 -0.014 0.000 0.978 144 Q CA 2.264 58.070 55.803 0.006 0.000 0.833 144 Q CB -0.598 28.138 28.738 -0.004 0.000 0.895 144 Q HN 0.499 nan 8.270 nan 0.000 0.427 145 S N -0.483 115.217 115.700 -0.001 0.000 2.402 145 S HA -0.179 4.291 4.470 0.000 0.000 0.233 145 S C 1.552 176.118 174.600 -0.058 0.000 1.030 145 S CA 1.315 59.505 58.200 -0.017 0.000 1.003 145 S CB -0.500 62.702 63.200 0.003 0.000 0.813 145 S HN 0.454 nan 8.310 nan 0.000 0.477 146 Y N 1.388 121.543 120.300 -0.241 0.000 2.200 146 Y HA 0.011 4.561 4.550 0.000 0.000 0.290 146 Y C 2.102 177.765 175.900 -0.394 0.000 1.137 146 Y CA 0.861 58.702 58.100 -0.432 0.000 1.163 146 Y CB -0.393 37.474 38.460 -0.988 0.000 0.988 146 Y HN 0.157 nan 8.280 nan 0.000 0.518 147 L N -0.385 120.728 121.223 -0.184 0.000 2.042 147 L HA -0.283 4.057 4.340 0.000 0.000 0.210 147 L C 1.907 178.747 176.870 -0.051 0.000 1.076 147 L CA 1.536 56.333 54.840 -0.071 0.000 0.749 147 L CB -0.464 41.595 42.059 0.000 0.000 0.893 147 L HN 0.208 nan 8.230 nan 0.000 0.432 148 D N -0.140 120.224 120.400 -0.061 0.000 2.144 148 D HA -0.123 4.517 4.640 0.000 0.000 0.200 148 D C 2.131 178.388 176.300 -0.072 0.000 0.978 148 D CA 1.420 55.388 54.000 -0.052 0.000 0.833 148 D CB 0.024 40.796 40.800 -0.048 0.000 0.961 148 D HN 0.319 nan 8.370 nan 0.000 0.470 149 A N 0.207 122.957 122.820 -0.117 0.000 2.119 149 A HA 0.004 4.324 4.320 0.000 0.000 0.216 149 A C 2.235 179.750 177.584 -0.115 0.000 1.152 149 A CA 0.314 52.267 52.037 -0.141 0.000 0.708 149 A CB -0.355 18.500 19.000 -0.241 0.000 0.805 149 A HN 0.156 nan 8.150 nan 0.000 0.460 150 I N -0.048 120.469 120.570 -0.088 0.000 2.235 150 I HA -0.281 3.889 4.170 0.000 0.000 0.241 150 I C 2.782 178.886 176.117 -0.023 0.000 1.085 150 I CA 1.682 62.958 61.300 -0.039 0.000 1.378 150 I CB -0.537 37.470 38.000 0.012 0.000 1.076 150 I HN 0.565 nan 8.210 nan 0.000 0.415 151 Q N 0.291 120.080 119.800 -0.018 0.000 2.291 151 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 151 Q C 0.014 176.002 176.000 -0.020 0.000 0.970 151 Q CA 0.959 56.755 55.803 -0.012 0.000 0.876 151 Q CB -0.460 28.275 28.738 -0.005 0.000 0.935 151 Q HN 0.270 nan 8.270 nan 0.000 0.455 152 D N 1.608 121.988 120.400 -0.033 0.000 2.367 152 D HA 0.172 4.812 4.640 0.000 0.000 0.255 152 D C -0.604 175.675 176.300 -0.036 0.000 1.300 152 D CA 0.002 53.981 54.000 -0.035 0.000 0.959 152 D CB 0.117 40.889 40.800 -0.046 0.000 1.064 152 D HN 0.140 nan 8.370 nan 0.000 0.509 153 I N 1.443 121.997 120.570 -0.026 0.000 7.863 153 I HA -0.328 3.842 4.170 0.000 0.000 0.126 153 I C 0.287 176.392 176.117 -0.021 0.000 1.842 153 I CA 0.176 61.463 61.300 -0.022 0.000 2.048 153 I CB -0.633 37.352 38.000 -0.025 0.000 3.719 153 I HN 0.319 nan 8.210 nan 0.000 0.172 154 K N 0.000 120.393 120.400 -0.012 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 154 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543