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_I 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 52.038 52.037 0.001 0.000 0.836 18 A CB 0.000 19.001 19.000 0.001 0.000 0.831 19 I N -0.657 119.914 120.570 0.001 0.000 4.519 19 I HA -0.422 3.748 4.170 -0.000 0.000 0.056 19 I C 0.567 176.685 176.117 0.002 0.000 0.610 19 I CA 2.952 64.253 61.300 0.002 0.000 0.951 19 I CB -1.629 36.372 38.000 0.002 0.000 0.858 19 I HN 1.779 nan 8.210 nan 0.000 0.164 20 N N -0.463 118.238 118.700 0.002 0.000 4.875 20 N HA -0.266 4.474 4.740 -0.000 0.000 0.299 20 N C 0.384 175.896 175.510 0.004 0.000 0.905 20 N CA 1.907 54.959 53.050 0.003 0.000 1.035 20 N CB -1.201 37.288 38.487 0.003 0.000 0.829 20 N HN 0.481 nan 8.380 nan 0.000 0.545 21 S N -1.097 114.606 115.700 0.005 0.000 2.931 21 S HA 0.607 5.077 4.470 -0.000 0.000 0.251 21 S C 0.696 175.299 174.600 0.006 0.000 1.078 21 S CA 1.621 59.824 58.200 0.006 0.000 0.835 21 S CB -0.285 62.919 63.200 0.007 0.000 0.798 21 S HN 1.629 nan 8.310 nan 0.000 0.495 22 G N 0.898 109.702 108.800 0.006 0.000 2.331 22 G HA2 0.281 4.241 3.960 -0.000 0.000 0.479 22 G HA3 0.281 4.241 3.960 -0.000 0.000 0.479 22 G C -0.707 174.197 174.900 0.006 0.000 1.262 22 G CA -0.438 44.666 45.100 0.005 0.000 1.029 22 G HN 0.823 nan 8.290 nan 0.000 0.487 23 A N 0.886 123.710 122.820 0.006 0.000 2.666 23 A HA 0.702 5.022 4.320 -0.000 0.000 0.301 23 A C 0.873 178.461 177.584 0.007 0.000 1.470 23 A CA 1.524 53.564 52.037 0.006 0.000 1.159 23 A CB -1.126 17.877 19.000 0.005 0.000 1.116 23 A HN 2.188 nan 8.150 nan 0.000 0.548 24 T N -0.984 113.575 114.554 0.008 0.000 2.754 24 T HA 0.742 5.092 4.350 -0.000 0.000 0.296 24 T C -0.501 174.205 174.700 0.011 0.000 1.205 24 T CA -0.225 61.881 62.100 0.009 0.000 1.009 24 T CB 1.362 70.236 68.868 0.010 0.000 1.368 24 T HN 1.579 nan 8.240 nan 0.000 0.509 25 L N -1.857 119.374 121.223 0.013 0.000 4.643 25 L HA 0.291 4.631 4.340 -0.000 0.000 0.226 25 L C -0.640 176.240 176.870 0.017 0.000 1.113 25 L CA -1.012 53.837 54.840 0.015 0.000 1.353 25 L CB -1.355 40.712 42.059 0.013 0.000 1.657 25 L HN 0.938 nan 8.230 nan 0.000 0.683 26 K N 2.228 122.640 120.400 0.020 0.000 4.868 26 K HA -0.142 4.178 4.320 -0.000 0.000 0.314 26 K C 0.495 177.110 176.600 0.025 0.000 0.932 26 K CA 1.623 57.923 56.287 0.022 0.000 0.998 26 K CB -0.310 32.200 32.500 0.018 0.000 1.704 26 K HN 0.961 nan 8.250 nan 0.000 0.426 27 D N 0.855 121.274 120.400 0.032 0.000 2.278 27 D HA -0.022 4.618 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 0.085 54.107 54.000 0.036 0.000 0.945 27 D CB 0.379 41.206 40.800 0.046 0.000 1.175 27 D HN 0.303 nan 8.370 nan 0.000 0.519 28 I N -1.567 119.025 120.570 0.036 0.000 5.698 28 I HA -0.248 3.922 4.170 -0.000 0.000 0.126 28 I C 0.864 177.009 176.117 0.047 0.000 1.816 28 I CA -0.057 61.263 61.300 0.033 0.000 2.037 28 I CB -2.404 35.610 38.000 0.024 0.000 3.379 28 I HN 0.348 nan 8.210 nan 0.000 0.169 29 N N 1.377 120.120 118.700 0.072 0.000 2.364 29 N HA 0.082 4.822 4.740 -0.000 0.000 0.183 29 N C 1.223 176.771 175.510 0.064 0.000 1.022 29 N CA 1.081 54.205 53.050 0.125 0.000 0.883 29 N CB 0.028 38.630 38.487 0.192 0.000 0.965 29 N HN 0.748 nan 8.380 nan 0.000 0.438 30 A N 1.179 124.005 122.820 0.010 0.000 2.591 30 A HA 0.016 4.336 4.320 -0.000 0.000 0.244 30 A C 0.343 177.861 177.584 -0.110 0.000 1.031 30 A CA 0.405 52.398 52.037 -0.073 0.000 0.767 30 A CB -0.378 18.602 19.000 -0.034 0.000 0.942 30 A HN 0.224 nan 8.150 nan 0.000 0.514 31 I N 4.508 124.939 120.570 -0.232 0.000 2.336 31 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 31 I C -1.955 174.097 176.117 -0.108 0.000 0.991 31 I CA -2.035 59.166 61.300 -0.165 0.000 1.227 31 I CB 1.370 39.226 38.000 -0.239 0.000 1.366 31 I HN 0.456 nan 8.210 nan 0.000 0.466 32 P HA -0.013 nan 4.420 nan 0.000 0.267 32 P C 0.004 177.286 177.300 -0.030 0.000 1.195 32 P CA 0.051 63.132 63.100 -0.032 0.000 0.773 32 P CB 0.712 32.404 31.700 -0.014 0.000 0.837 33 D N 0.695 121.082 120.400 -0.021 0.000 2.117 33 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 33 D C 1.390 177.691 176.300 0.001 0.000 0.982 33 D CA 1.237 55.232 54.000 -0.009 0.000 0.828 33 D CB -0.489 40.306 40.800 -0.007 0.000 0.967 33 D HN 0.574 nan 8.370 nan 0.000 0.464 34 D N 0.214 120.613 120.400 -0.003 0.000 2.311 34 D HA -0.193 4.447 4.640 -0.000 0.000 0.212 34 D C 1.877 178.176 176.300 -0.000 0.000 0.972 34 D CA 0.585 54.583 54.000 -0.002 0.000 0.887 34 D CB -0.247 40.551 40.800 -0.004 0.000 0.915 34 D HN 0.281 nan 8.370 nan 0.000 0.497 35 M N -0.848 118.755 119.600 0.004 0.000 2.466 35 M HA 0.072 4.552 4.480 -0.000 0.000 0.265 35 M C 2.119 178.434 176.300 0.025 0.000 1.122 35 M CA 0.181 55.490 55.300 0.015 0.000 1.157 35 M CB 0.107 32.718 32.600 0.018 0.000 1.352 35 M HN -0.081 nan 8.290 nan 0.000 0.464 36 M N 1.098 120.712 119.600 0.024 0.000 2.159 36 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 36 M C 1.013 177.358 176.300 0.075 0.000 1.063 36 M CA 1.929 57.258 55.300 0.048 0.000 1.110 36 M CB -0.289 32.337 32.600 0.044 0.000 1.374 36 M HN 0.205 nan 8.290 nan 0.000 0.411 37 D N 0.049 120.486 120.400 0.062 0.000 2.123 37 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 37 D C 1.601 177.914 176.300 0.022 0.000 0.976 37 D CA 1.283 55.330 54.000 0.077 0.000 0.831 37 D CB -0.529 40.293 40.800 0.038 0.000 0.974 37 D HN 0.363 nan 8.370 nan 0.000 0.469 38 D N 0.376 120.748 120.400 -0.046 0.000 2.182 38 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 38 D C 2.221 178.385 176.300 -0.226 0.000 0.986 38 D CA 0.349 54.243 54.000 -0.175 0.000 0.847 38 D CB -0.139 40.600 40.800 -0.102 0.000 0.942 38 D HN 0.288 nan 8.370 nan 0.000 0.467 39 I N -0.169 120.357 120.570 -0.072 0.000 2.252 39 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 39 I C 2.262 178.233 176.117 -0.245 0.000 1.102 39 I CA 0.770 61.986 61.300 -0.139 0.000 1.385 39 I CB -0.278 37.691 38.000 -0.050 0.000 1.064 39 I HN -0.001 nan 8.210 nan 0.000 0.414 40 Y N 1.900 122.061 120.300 -0.232 0.000 2.128 40 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 40 Y C 2.836 178.599 175.900 -0.229 0.000 1.154 40 Y CA 1.703 59.681 58.100 -0.203 0.000 1.149 40 Y CB -0.501 37.969 38.460 0.017 0.000 0.976 40 Y HN 0.053 nan 8.280 nan 0.000 0.505 41 S N -0.467 115.075 115.700 -0.263 0.000 2.365 41 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 41 S C 1.810 176.184 174.600 -0.375 0.000 1.039 41 S CA 1.868 59.863 58.200 -0.342 0.000 1.033 41 S CB -0.819 62.159 63.200 -0.369 0.000 0.887 41 S HN 0.650 nan 8.310 nan 0.000 0.447 42 Y N 1.471 121.508 120.300 -0.438 0.000 2.224 42 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 42 Y C 2.675 178.169 175.900 -0.676 0.000 1.146 42 Y CA 0.584 58.293 58.100 -0.652 0.000 1.182 42 Y CB -0.525 37.179 38.460 -1.260 0.000 0.983 42 Y HN 0.279 nan 8.280 nan 0.000 0.524 43 A N -0.388 122.088 122.820 -0.574 0.000 1.902 43 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 43 A C 1.926 179.455 177.584 -0.091 0.000 1.181 43 A CA 1.642 53.373 52.037 -0.510 0.000 0.623 43 A CB -1.162 17.113 19.000 -1.208 0.000 0.818 43 A HN 0.507 nan 8.150 nan 0.000 0.443 44 Y N 0.683 120.820 120.300 -0.272 0.000 2.114 44 Y HA -0.168 4.381 4.550 -0.000 0.000 0.284 44 Y C 2.204 178.206 175.900 0.170 0.000 1.143 44 Y CA 1.540 59.635 58.100 -0.009 0.000 1.135 44 Y CB -0.586 37.753 38.460 -0.202 0.000 0.980 44 Y HN 0.357 nan 8.280 nan 0.000 0.499 45 D N -0.653 119.891 120.400 0.241 0.000 2.116 45 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 45 D C 2.229 178.761 176.300 0.387 0.000 0.998 45 D CA 1.622 55.786 54.000 0.274 0.000 0.836 45 D CB -0.646 40.359 40.800 0.342 0.000 0.951 45 D HN 0.382 nan 8.370 nan 0.000 0.449 46 F N -1.075 118.970 119.950 0.157 0.000 2.407 46 F HA -0.096 4.431 4.527 0.000 0.000 0.299 46 F C 2.192 178.106 175.800 0.189 0.000 1.097 46 F CA 0.067 58.172 58.000 0.174 0.000 1.422 46 F CB -0.095 39.055 39.000 0.250 0.000 1.067 46 F HN 0.023 nan 8.300 nan 0.000 0.539 47 Y N 1.341 121.809 120.300 0.281 0.000 2.114 47 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 47 Y C 2.376 178.305 175.900 0.048 0.000 1.119 47 Y CA 1.421 59.624 58.100 0.172 0.000 1.108 47 Y CB -0.391 38.197 38.460 0.214 0.000 0.995 47 Y HN -0.123 nan 8.280 nan 0.000 0.491 48 N N 0.943 119.571 118.700 -0.119 0.000 2.018 48 N HA -0.217 4.523 4.740 -0.000 0.000 0.196 48 N C 1.244 176.664 175.510 -0.150 0.000 1.043 48 N CA 1.917 54.827 53.050 -0.233 0.000 0.856 48 N CB -0.576 37.806 38.487 -0.175 0.000 1.042 48 N HN 0.330 nan 8.380 nan 0.000 0.423 49 K N 0.466 120.829 120.400 -0.062 0.000 2.665 49 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 49 K C 1.045 177.597 176.600 -0.080 0.000 1.021 49 K CA 0.430 56.677 56.287 -0.068 0.000 1.066 49 K CB -0.423 32.037 32.500 -0.066 0.000 0.849 49 K HN 0.389 nan 8.250 nan 0.000 0.500 50 G N 1.339 110.085 108.800 -0.091 0.000 2.245 50 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 50 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 50 G C 0.143 175.025 174.900 -0.031 0.000 0.985 50 G CA 0.053 45.105 45.100 -0.080 0.000 0.625 50 G HN 0.402 nan 8.290 nan 0.000 0.536 51 R N 0.816 121.305 120.500 -0.018 0.000 2.612 51 R HA 0.334 4.674 4.340 -0.000 0.000 0.273 51 R C 1.454 177.819 176.300 0.109 0.000 1.376 51 R CA -0.613 55.487 56.100 -0.001 0.000 1.171 51 R CB 0.060 30.293 30.300 -0.112 0.000 1.151 51 R HN 0.216 nan 8.270 nan 0.000 0.560 52 I N 1.820 122.446 120.570 0.094 0.000 2.110 52 I HA -0.228 3.942 4.170 -0.000 0.000 0.236 52 I C 1.820 178.008 176.117 0.118 0.000 1.068 52 I CA 1.570 62.955 61.300 0.143 0.000 1.333 52 I CB -0.600 37.458 38.000 0.096 0.000 1.054 52 I HN 0.524 nan 8.210 nan 0.000 0.402 53 E N 0.581 120.813 120.200 0.054 0.000 2.160 53 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 53 E C 1.937 178.546 176.600 0.014 0.000 0.991 53 E CA 1.301 57.711 56.400 0.016 0.000 0.810 53 E CB -0.117 29.581 29.700 -0.004 0.000 0.742 53 E HN 0.590 nan 8.360 nan 0.000 0.466 54 E N 0.583 120.821 120.200 0.062 0.000 2.106 54 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 54 E C 2.015 178.648 176.600 0.054 0.000 0.984 54 E CA 0.882 57.325 56.400 0.072 0.000 0.806 54 E CB -0.066 29.781 29.700 0.245 0.000 0.750 54 E HN 0.239 nan 8.360 nan 0.000 0.458 55 A N 1.542 124.506 122.820 0.240 0.000 2.067 55 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 55 A C 2.036 179.745 177.584 0.207 0.000 1.156 55 A CA 1.034 53.237 52.037 0.277 0.000 0.683 55 A CB -0.321 18.957 19.000 0.463 0.000 0.808 55 A HN 0.264 nan 8.150 nan 0.000 0.455 56 E N 0.153 120.426 120.200 0.121 0.000 2.204 56 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 56 E C 1.529 178.145 176.600 0.027 0.000 0.990 56 E CA 1.339 57.772 56.400 0.054 0.000 0.821 56 E CB -0.080 29.577 29.700 -0.071 0.000 0.750 56 E HN 0.358 nan 8.360 nan 0.000 0.477 57 V N 0.398 120.266 119.914 -0.077 0.000 2.273 57 V HA -0.192 3.928 4.120 -0.000 0.000 0.242 57 V C 1.986 178.039 176.094 -0.067 0.000 1.035 57 V CA 1.555 63.773 62.300 -0.136 0.000 1.013 57 V CB -0.772 30.858 31.823 -0.322 0.000 0.652 57 V HN 0.250 nan 8.190 nan 0.000 0.452 58 F N 0.054 119.932 119.950 -0.121 0.000 2.115 58 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 58 F C 2.161 177.879 175.800 -0.136 0.000 1.092 58 F CA 1.576 59.444 58.000 -0.219 0.000 1.245 58 F CB -1.199 37.539 39.000 -0.437 0.000 0.995 58 F HN 0.076 nan 8.300 nan 0.000 0.481 59 F N -0.556 119.506 119.950 0.187 0.000 2.098 59 F HA -0.103 4.424 4.527 0.000 0.000 0.294 59 F C 2.643 178.500 175.800 0.096 0.000 1.107 59 F CA 1.208 59.275 58.000 0.112 0.000 1.234 59 F CB -0.586 38.444 39.000 0.051 0.000 1.002 59 F HN -0.268 nan 8.300 nan 0.000 0.472 60 R N -0.184 120.472 120.500 0.260 0.000 2.170 60 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 60 R C 2.175 178.570 176.300 0.158 0.000 1.145 60 R CA 1.541 57.750 56.100 0.181 0.000 0.984 60 R CB -0.559 29.817 30.300 0.126 0.000 0.869 60 R HN 0.332 nan 8.270 nan 0.000 0.455 61 F N 0.741 120.709 119.950 0.029 0.000 2.098 61 F HA -0.107 4.420 4.527 0.000 0.000 0.294 61 F C 1.881 177.683 175.800 0.004 0.000 1.107 61 F CA 1.297 59.295 58.000 -0.005 0.000 1.234 61 F CB -0.310 38.711 39.000 0.036 0.000 1.002 61 F HN -0.074 nan 8.300 nan 0.000 0.472 62 L N -0.517 120.778 121.223 0.121 0.000 2.079 62 L HA -0.321 4.019 4.340 -0.000 0.000 0.210 62 L C 2.548 179.366 176.870 -0.087 0.000 1.081 62 L CA 1.364 56.106 54.840 -0.164 0.000 0.752 62 L CB -0.933 40.800 42.059 -0.543 0.000 0.896 62 L HN 0.325 nan 8.230 nan 0.000 0.433 63 C N -0.527 118.802 119.300 0.048 0.000 2.457 63 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 63 C C 2.699 177.771 174.990 0.137 0.000 1.309 63 C CA 0.094 59.194 59.018 0.138 0.000 1.735 63 C CB -0.577 27.270 27.740 0.178 0.000 1.992 63 C HN 0.431 nan 8.230 nan 0.000 0.493 64 I N -0.408 120.142 120.570 -0.034 0.000 2.208 64 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 64 I C 2.373 178.350 176.117 -0.233 0.000 1.097 64 I CA 1.858 63.045 61.300 -0.188 0.000 1.363 64 I CB -0.427 37.354 38.000 -0.364 0.000 1.051 64 I HN 0.312 nan 8.210 nan 0.000 0.413 65 Y N 0.586 120.762 120.300 -0.206 0.000 2.196 65 Y HA -0.145 4.405 4.550 -0.000 0.000 0.265 65 Y C 1.440 177.338 175.900 -0.003 0.000 1.076 65 Y CA 1.004 59.015 58.100 -0.148 0.000 1.070 65 Y CB -0.488 37.837 38.460 -0.225 0.000 1.009 65 Y HN 0.019 nan 8.280 nan 0.000 0.473 66 D N -0.222 120.340 120.400 0.269 0.000 2.518 66 D HA 0.027 4.667 4.640 -0.000 0.000 0.230 66 D C 0.421 176.863 176.300 0.237 0.000 1.138 66 D CA -0.231 53.929 54.000 0.268 0.000 0.964 66 D CB -0.521 40.476 40.800 0.329 0.000 1.011 66 D HN 0.132 nan 8.370 nan 0.000 0.517 67 F N 2.142 122.046 119.950 -0.076 0.000 2.502 67 F HA 0.003 4.530 4.527 0.000 0.000 0.298 67 F C 0.452 176.043 175.800 -0.348 0.000 1.111 67 F CA 0.750 58.595 58.000 -0.259 0.000 1.445 67 F CB 0.079 38.791 39.000 -0.480 0.000 1.081 67 F HN 0.306 nan 8.300 nan 0.000 0.558 68 Y N -0.186 120.187 120.300 0.122 0.000 2.718 68 Y HA 0.175 4.725 4.550 0.000 0.000 0.322 68 Y C 0.350 176.195 175.900 -0.092 0.000 1.122 68 Y CA -0.623 57.486 58.100 0.015 0.000 1.348 68 Y CB -0.662 37.843 38.460 0.075 0.000 1.174 68 Y HN -0.100 nan 8.280 nan 0.000 0.523 69 N N 0.567 119.214 118.700 -0.090 0.000 2.457 69 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 69 N C 0.868 176.225 175.510 -0.255 0.000 0.982 69 N CA 0.069 52.969 53.050 -0.250 0.000 0.941 69 N CB 1.563 39.697 38.487 -0.588 0.000 1.120 69 N HN 0.076 nan 8.380 nan 0.000 0.505 70 V N 2.987 122.786 119.914 -0.192 0.000 2.332 70 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 70 V C 1.661 177.675 176.094 -0.134 0.000 1.055 70 V CA 1.590 63.814 62.300 -0.127 0.000 1.038 70 V CB -0.310 31.471 31.823 -0.070 0.000 0.651 70 V HN 0.621 nan 8.190 nan 0.000 0.450 71 D N -0.813 119.449 120.400 -0.231 0.000 2.123 71 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 71 D C 2.117 178.425 176.300 0.013 0.000 0.992 71 D CA 1.824 55.714 54.000 -0.182 0.000 0.833 71 D CB -0.251 40.291 40.800 -0.430 0.000 0.954 71 D HN 0.636 nan 8.370 nan 0.000 0.455 72 Y N 0.516 120.782 120.300 -0.056 0.000 2.220 72 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 72 Y C 2.633 178.505 175.900 -0.046 0.000 1.129 72 Y CA -0.156 57.988 58.100 0.074 0.000 1.161 72 Y CB 0.028 38.515 38.460 0.045 0.000 0.997 72 Y HN -0.077 nan 8.280 nan 0.000 0.522 73 I N -0.295 120.256 120.570 -0.031 0.000 2.226 73 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 73 I C 2.224 178.241 176.117 -0.167 0.000 1.100 73 I CA 1.415 62.612 61.300 -0.171 0.000 1.374 73 I CB -0.771 37.070 38.000 -0.266 0.000 1.057 73 I HN 0.374 nan 8.210 nan 0.000 0.413 74 M N 0.674 120.217 119.600 -0.094 0.000 2.117 74 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 74 M C 2.422 178.591 176.300 -0.218 0.000 1.065 74 M CA 1.766 57.033 55.300 -0.056 0.000 1.114 74 M CB -1.832 30.811 32.600 0.072 0.000 1.361 74 M HN 0.277 nan 8.290 nan 0.000 0.408 75 G N 0.540 109.142 108.800 -0.329 0.000 2.480 75 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 75 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 75 G C 1.502 175.748 174.900 -1.090 0.000 1.200 75 G CA 0.867 45.372 45.100 -0.992 0.000 0.782 75 G HN 0.372 nan 8.290 nan 0.000 0.554 76 L N 1.632 122.430 121.223 -0.709 0.000 2.013 76 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 76 L C 3.125 179.852 176.870 -0.238 0.000 1.073 76 L CA 2.316 56.949 54.840 -0.344 0.000 0.753 76 L CB -1.058 40.987 42.059 -0.023 0.000 0.890 76 L HN 0.288 nan 8.230 nan 0.000 0.432 77 A N -0.729 121.926 122.820 -0.274 0.000 1.902 77 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 77 A C 2.436 179.834 177.584 -0.310 0.000 1.181 77 A CA 1.870 53.680 52.037 -0.379 0.000 0.623 77 A CB -1.150 17.268 19.000 -0.971 0.000 0.818 77 A HN 0.575 nan 8.150 nan 0.000 0.443 78 A N -0.390 122.257 122.820 -0.288 0.000 2.024 78 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 78 A C 2.083 179.608 177.584 -0.098 0.000 1.164 78 A CA 1.540 53.498 52.037 -0.132 0.000 0.643 78 A CB -0.512 18.359 19.000 -0.214 0.000 0.806 78 A HN 0.533 nan 8.150 nan 0.000 0.451 79 I N -2.476 117.959 120.570 -0.224 0.000 2.339 79 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 79 I C 2.147 178.162 176.117 -0.170 0.000 1.096 79 I CA 1.013 62.211 61.300 -0.171 0.000 1.408 79 I CB -0.380 37.465 38.000 -0.258 0.000 1.092 79 I HN 0.392 nan 8.210 nan 0.000 0.423 80 Y N 0.807 121.045 120.300 -0.104 0.000 2.384 80 Y HA -0.283 4.267 4.550 0.000 0.000 0.289 80 Y C 2.731 178.540 175.900 -0.153 0.000 1.152 80 Y CA 1.238 59.267 58.100 -0.118 0.000 1.258 80 Y CB -0.188 38.198 38.460 -0.125 0.000 0.979 80 Y HN 0.273 nan 8.280 nan 0.000 0.549 81 Q N 0.271 120.106 119.800 0.060 0.000 2.163 81 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 81 Q C 2.042 178.066 176.000 0.041 0.000 0.954 81 Q CA 1.075 56.933 55.803 0.092 0.000 0.851 81 Q CB -0.020 28.880 28.738 0.271 0.000 0.928 81 Q HN 0.542 nan 8.270 nan 0.000 0.459 82 I N 0.561 121.171 120.570 0.066 0.000 2.315 82 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 82 I C 1.796 177.906 176.117 -0.012 0.000 1.117 82 I CA 1.055 62.399 61.300 0.074 0.000 1.404 82 I CB -0.180 37.892 38.000 0.121 0.000 1.071 82 I HN 0.054 nan 8.210 nan 0.000 0.419 83 K N 1.043 121.404 120.400 -0.065 0.000 2.525 83 K HA -0.029 4.291 4.320 -0.000 0.000 0.192 83 K C 0.035 176.525 176.600 -0.183 0.000 1.029 83 K CA 0.301 56.536 56.287 -0.086 0.000 1.029 83 K CB 0.025 32.481 32.500 -0.073 0.000 0.814 83 K HN 0.261 nan 8.250 nan 0.000 0.503 84 E N 0.085 120.049 120.200 -0.393 0.000 2.868 84 E HA -0.240 4.110 4.350 -0.000 0.000 0.278 84 E C -0.822 175.268 176.600 -0.850 0.000 1.009 84 E CA 0.501 56.380 56.400 -0.869 0.000 0.856 84 E CB -1.365 28.158 29.700 -0.295 0.000 1.428 84 E HN 0.462 nan 8.360 nan 0.000 0.423 85 Q N -0.312 119.168 119.800 -0.533 0.000 2.901 85 Q HA 0.253 4.593 4.340 -0.000 0.000 0.265 85 Q C 0.552 176.431 176.000 -0.201 0.000 1.263 85 Q CA -0.334 55.321 55.803 -0.247 0.000 1.088 85 Q CB 0.005 28.733 28.738 -0.016 0.000 1.339 85 Q HN 0.244 nan 8.270 nan 0.000 0.546 86 F N 0.195 120.184 119.950 0.065 0.000 2.234 86 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 86 F C 2.460 178.281 175.800 0.034 0.000 1.087 86 F CA 0.752 58.790 58.000 0.065 0.000 1.340 86 F CB 0.195 39.233 39.000 0.063 0.000 1.031 86 F HN 0.392 nan 8.300 nan 0.000 0.500 87 Q N 0.990 120.888 119.800 0.164 0.000 2.061 87 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 87 Q C 2.020 178.021 176.000 0.001 0.000 0.984 87 Q CA 1.889 57.739 55.803 0.078 0.000 0.846 87 Q CB -0.441 28.323 28.738 0.044 0.000 0.902 87 Q HN 0.475 nan 8.270 nan 0.000 0.421 88 Q N -0.737 119.008 119.800 -0.091 0.000 2.079 88 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 88 Q C 2.075 177.944 176.000 -0.218 0.000 0.974 88 Q CA 1.279 56.933 55.803 -0.248 0.000 0.840 88 Q CB -0.300 28.105 28.738 -0.555 0.000 0.898 88 Q HN 0.488 nan 8.270 nan 0.000 0.430 89 A N 1.393 124.153 122.820 -0.100 0.000 1.933 89 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 89 A C 2.320 179.883 177.584 -0.035 0.000 1.175 89 A CA 1.656 53.656 52.037 -0.061 0.000 0.628 89 A CB -0.682 18.380 19.000 0.103 0.000 0.814 89 A HN 0.395 nan 8.150 nan 0.000 0.444 90 A N -0.040 122.854 122.820 0.123 0.000 1.930 90 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 90 A C 1.686 179.343 177.584 0.122 0.000 1.175 90 A CA 1.645 53.803 52.037 0.201 0.000 0.627 90 A CB -0.426 18.666 19.000 0.154 0.000 0.815 90 A HN 0.480 nan 8.150 nan 0.000 0.443 91 D N 0.035 120.457 120.400 0.037 0.000 2.183 91 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 91 D C 1.903 178.223 176.300 0.034 0.000 0.969 91 D CA 0.716 54.734 54.000 0.031 0.000 0.842 91 D CB -0.225 40.572 40.800 -0.005 0.000 0.957 91 D HN 0.437 nan 8.370 nan 0.000 0.484 92 L N -0.182 121.020 121.223 -0.036 0.000 2.072 92 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 92 L C 2.371 179.220 176.870 -0.034 0.000 1.079 92 L CA 0.832 55.628 54.840 -0.072 0.000 0.752 92 L CB -0.327 41.621 42.059 -0.185 0.000 0.906 92 L HN -0.003 nan 8.230 nan 0.000 0.436 93 Y N -0.029 120.298 120.300 0.045 0.000 2.256 93 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 93 Y C 2.594 178.553 175.900 0.097 0.000 1.155 93 Y CA 0.857 58.995 58.100 0.065 0.000 1.203 93 Y CB -0.973 37.527 38.460 0.066 0.000 0.980 93 Y HN 0.162 nan 8.280 nan 0.000 0.530 94 A N -0.515 122.446 122.820 0.236 0.000 1.908 94 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 94 A C 2.467 180.157 177.584 0.177 0.000 1.181 94 A CA 2.220 54.378 52.037 0.201 0.000 0.627 94 A CB -1.177 17.905 19.000 0.137 0.000 0.818 94 A HN 0.248 nan 8.150 nan 0.000 0.445 95 V N -0.408 119.585 119.914 0.132 0.000 2.379 95 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 95 V C 3.023 179.162 176.094 0.075 0.000 1.044 95 V CA 1.658 64.018 62.300 0.101 0.000 1.036 95 V CB -1.160 30.728 31.823 0.108 0.000 0.664 95 V HN 0.611 nan 8.190 nan 0.000 0.453 96 A N -0.743 122.133 122.820 0.092 0.000 2.024 96 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 96 A C 2.135 179.810 177.584 0.152 0.000 1.164 96 A CA 2.166 54.260 52.037 0.095 0.000 0.643 96 A CB -0.652 18.441 19.000 0.155 0.000 0.806 96 A HN 0.626 nan 8.150 nan 0.000 0.451 97 F N -0.226 119.730 119.950 0.011 0.000 2.387 97 F HA 0.254 4.781 4.527 -0.000 0.000 0.294 97 F C 2.360 178.117 175.800 -0.072 0.000 1.093 97 F CA 0.787 58.754 58.000 -0.055 0.000 1.420 97 F CB 0.036 38.992 39.000 -0.074 0.000 1.086 97 F HN 0.240 nan 8.300 nan 0.000 0.531 98 A N 1.005 123.681 122.820 -0.241 0.000 1.933 98 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 98 A C 1.979 179.431 177.584 -0.219 0.000 1.175 98 A CA 1.524 53.376 52.037 -0.308 0.000 0.628 98 A CB -1.082 17.848 19.000 -0.117 0.000 0.814 98 A HN 0.497 nan 8.150 nan 0.000 0.444 99 L N -0.276 120.885 121.223 -0.104 0.000 2.552 99 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 99 L C 1.478 178.291 176.870 -0.094 0.000 1.146 99 L CA 0.036 54.834 54.840 -0.070 0.000 0.858 99 L CB -0.460 41.592 42.059 -0.011 0.000 0.969 99 L HN 0.386 nan 8.230 nan 0.000 0.451 100 G N 1.795 110.515 108.800 -0.134 0.000 2.439 100 G HA2 0.115 4.075 3.960 -0.000 0.000 0.298 100 G HA3 0.115 4.075 3.960 -0.000 0.000 0.298 100 G C 0.434 175.241 174.900 -0.154 0.000 1.044 100 G CA -0.508 44.541 45.100 -0.085 0.000 1.168 100 G HN 0.354 nan 8.290 nan 0.000 0.433 101 K N 2.629 122.983 120.400 -0.077 0.000 2.307 101 K HA -0.005 4.315 4.320 -0.000 0.000 0.219 101 K C -0.030 176.565 176.600 -0.010 0.000 1.220 101 K CA -0.441 55.811 56.287 -0.059 0.000 1.208 101 K CB -0.363 32.119 32.500 -0.030 0.000 1.270 101 K HN 0.337 nan 8.250 nan 0.000 0.225 102 N N 1.453 120.134 118.700 -0.032 0.000 2.758 102 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 102 N C -1.319 174.277 175.510 0.143 0.000 1.076 102 N CA 1.274 54.374 53.050 0.085 0.000 0.696 102 N CB -0.930 37.663 38.487 0.176 0.000 0.979 102 N HN 0.754 nan 8.380 nan 0.000 0.550 103 D N -0.384 120.072 120.400 0.093 0.000 2.329 103 D HA 0.229 4.869 4.640 -0.000 0.000 0.232 103 D C 0.330 176.651 176.300 0.035 0.000 1.088 103 D CA -0.316 53.757 54.000 0.122 0.000 0.835 103 D CB 0.240 41.103 40.800 0.106 0.000 1.078 103 D HN 0.211 nan 8.370 nan 0.000 0.495 104 Y N 1.889 122.218 120.300 0.049 0.000 2.466 104 Y HA 0.033 4.583 4.550 -0.000 0.000 0.272 104 Y C 2.286 178.109 175.900 -0.128 0.000 1.169 104 Y CA 0.067 58.090 58.100 -0.129 0.000 1.285 104 Y CB 0.538 38.935 38.460 -0.106 0.000 1.078 104 Y HN 0.358 nan 8.280 nan 0.000 0.523 105 T N 1.140 115.728 114.554 0.056 0.000 2.635 105 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 105 T C -0.507 174.197 174.700 0.008 0.000 1.040 105 T CA 1.690 63.812 62.100 0.036 0.000 1.156 105 T CB -1.157 67.778 68.868 0.112 0.000 0.863 105 T HN 0.191 nan 8.240 nan 0.000 0.430 106 P HA -0.026 nan 4.420 nan 0.000 0.217 106 P C 1.572 178.739 177.300 -0.222 0.000 1.148 106 P CA 0.611 63.702 63.100 -0.015 0.000 0.828 106 P CB -0.189 31.609 31.700 0.163 0.000 0.783 107 V N -1.244 118.490 119.914 -0.301 0.000 2.453 107 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 107 V C 2.125 178.049 176.094 -0.283 0.000 1.048 107 V CA 1.395 63.490 62.300 -0.340 0.000 1.049 107 V CB -1.234 30.334 31.823 -0.425 0.000 0.672 107 V HN 0.040 nan 8.190 nan 0.000 0.457 108 F N 0.639 120.374 119.950 -0.358 0.000 2.095 108 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 108 F C 2.607 178.115 175.800 -0.486 0.000 1.104 108 F CA 2.098 59.865 58.000 -0.388 0.000 1.232 108 F CB -0.300 38.472 39.000 -0.379 0.000 0.987 108 F HN 0.262 nan 8.300 nan 0.000 0.475 109 H N -0.557 118.201 119.070 -0.519 0.000 2.389 109 H HA -0.079 4.477 4.556 0.000 0.000 0.299 109 H C 2.184 177.157 175.328 -0.592 0.000 1.081 109 H CA 1.782 57.411 56.048 -0.698 0.000 1.345 109 H CB -1.034 28.165 29.762 -0.937 0.000 1.393 109 H HN 0.274 nan 8.280 nan 0.000 0.520 110 T N 0.046 114.351 114.554 -0.415 0.000 2.897 110 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 110 T C 2.246 176.746 174.700 -0.333 0.000 1.084 110 T CA 0.997 62.972 62.100 -0.208 0.000 1.123 110 T CB -0.451 68.340 68.868 -0.128 0.000 0.865 110 T HN 0.536 nan 8.240 nan 0.000 0.496 111 G N 0.795 109.224 108.800 -0.618 0.000 2.394 111 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 111 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 111 G C 1.469 176.027 174.900 -0.570 0.000 1.176 111 G CA 0.312 44.839 45.100 -0.955 0.000 0.786 111 G HN 0.429 nan 8.290 nan 0.000 0.533 112 Q N -0.594 118.909 119.800 -0.495 0.000 2.096 112 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 112 Q C 2.758 178.666 176.000 -0.154 0.000 0.982 112 Q CA 1.569 57.236 55.803 -0.227 0.000 0.850 112 Q CB -0.316 28.286 28.738 -0.227 0.000 0.901 112 Q HN 0.529 nan 8.270 nan 0.000 0.422 113 C N 0.341 119.570 119.300 -0.118 0.000 2.442 113 C HA -0.120 4.340 4.460 -0.000 0.000 0.279 113 C C 2.499 177.410 174.990 -0.132 0.000 1.237 113 C CA 0.442 59.426 59.018 -0.056 0.000 1.722 113 C CB -0.808 27.022 27.740 0.150 0.000 2.056 113 C HN 0.538 nan 8.230 nan 0.000 0.469 114 Q N 0.163 119.899 119.800 -0.106 0.000 2.308 114 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 114 Q C 2.013 177.960 176.000 -0.088 0.000 0.985 114 Q CA 1.154 56.904 55.803 -0.089 0.000 0.881 114 Q CB -0.501 28.170 28.738 -0.112 0.000 0.917 114 Q HN 0.554 nan 8.270 nan 0.000 0.443 115 L N 0.376 121.539 121.223 -0.100 0.000 2.095 115 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 115 L C 2.147 178.944 176.870 -0.122 0.000 1.080 115 L CA 1.609 56.421 54.840 -0.046 0.000 0.759 115 L CB -0.301 41.791 42.059 0.055 0.000 0.914 115 L HN 0.080 nan 8.230 nan 0.000 0.439 116 R N -0.926 119.400 120.500 -0.290 0.000 2.236 116 R HA 0.044 4.384 4.340 -0.000 0.000 0.208 116 R C 1.595 177.730 176.300 -0.274 0.000 1.036 116 R CA 0.461 56.299 56.100 -0.437 0.000 1.001 116 R CB -0.206 29.412 30.300 -1.138 0.000 0.896 116 R HN 0.315 nan 8.270 nan 0.000 0.464 117 L N 1.484 122.603 121.223 -0.174 0.000 2.645 117 L HA 0.068 4.408 4.340 -0.000 0.000 0.235 117 L C 0.064 176.923 176.870 -0.018 0.000 1.150 117 L CA 0.141 54.963 54.840 -0.030 0.000 0.911 117 L CB -0.269 41.797 42.059 0.012 0.000 1.077 117 L HN 0.088 nan 8.230 nan 0.000 0.438 118 K N 0.487 120.865 120.400 -0.037 0.000 3.177 118 K HA -0.218 4.102 4.320 -0.000 0.000 0.266 118 K C 0.296 176.893 176.600 -0.005 0.000 0.937 118 K CA 0.672 56.950 56.287 -0.015 0.000 0.702 118 K CB -1.440 31.058 32.500 -0.003 0.000 1.365 118 K HN 0.406 nan 8.250 nan 0.000 0.466 119 A N 0.542 123.356 122.820 -0.009 0.000 3.204 119 A HA 0.326 4.646 4.320 -0.000 0.000 0.327 119 A C -1.284 176.299 177.584 -0.002 0.000 0.998 119 A CA -0.887 51.148 52.037 -0.003 0.000 0.891 119 A CB 0.478 19.475 19.000 -0.004 0.000 1.061 119 A HN 0.029 nan 8.150 nan 0.000 0.478 120 P HA -0.127 nan 4.420 nan 0.000 0.228 120 P C 1.268 178.589 177.300 0.034 0.000 1.151 120 P CA 0.452 63.572 63.100 0.033 0.000 0.770 120 P CB 0.273 31.996 31.700 0.039 0.000 0.786 121 L N 0.320 121.554 121.223 0.019 0.000 2.072 121 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 121 L C 2.309 179.181 176.870 0.004 0.000 1.079 121 L CA 1.852 56.703 54.840 0.018 0.000 0.752 121 L CB -1.191 40.876 42.059 0.014 0.000 0.906 121 L HN 0.044 nan 8.230 nan 0.000 0.436 122 K N -0.448 119.944 120.400 -0.013 0.000 2.148 122 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 122 K C 2.102 178.649 176.600 -0.088 0.000 1.050 122 K CA 1.220 57.483 56.287 -0.040 0.000 0.942 122 K CB -0.074 32.403 32.500 -0.039 0.000 0.724 122 K HN 0.244 nan 8.250 nan 0.000 0.446 123 A N 1.937 124.711 122.820 -0.077 0.000 1.873 123 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 123 A C 2.071 179.597 177.584 -0.096 0.000 1.186 123 A CA 1.445 53.392 52.037 -0.149 0.000 0.616 123 A CB -0.326 18.679 19.000 0.008 0.000 0.823 123 A HN 0.172 nan 8.150 nan 0.000 0.442 124 K N -0.383 120.067 120.400 0.083 0.000 2.063 124 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 124 K C 2.006 178.663 176.600 0.095 0.000 1.048 124 K CA 1.654 58.047 56.287 0.177 0.000 0.928 124 K CB -0.158 32.414 32.500 0.119 0.000 0.713 124 K HN 0.620 nan 8.250 nan 0.000 0.442 125 E N -0.168 120.038 120.200 0.010 0.000 2.077 125 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 125 E C 2.108 178.678 176.600 -0.050 0.000 0.989 125 E CA 1.268 57.665 56.400 -0.004 0.000 0.800 125 E CB -0.025 29.669 29.700 -0.011 0.000 0.746 125 E HN 0.415 nan 8.360 nan 0.000 0.452 126 C N -0.051 119.139 119.300 -0.183 0.000 2.432 126 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 126 C C 2.330 177.182 174.990 -0.229 0.000 1.249 126 C CA 0.629 59.473 59.018 -0.289 0.000 1.725 126 C CB -1.113 26.306 27.740 -0.535 0.000 2.028 126 C HN 0.400 nan 8.230 nan 0.000 0.477 127 F N 0.823 120.755 119.950 -0.030 0.000 2.146 127 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 127 F C 2.496 178.302 175.800 0.011 0.000 1.096 127 F CA 1.440 59.445 58.000 0.008 0.000 1.275 127 F CB -0.593 38.425 39.000 0.030 0.000 1.008 127 F HN 0.253 nan 8.300 nan 0.000 0.480 128 E N 0.318 120.630 120.200 0.186 0.000 2.118 128 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 128 E C 2.050 178.684 176.600 0.056 0.000 0.992 128 E CA 1.025 57.485 56.400 0.100 0.000 0.804 128 E CB -0.247 29.499 29.700 0.076 0.000 0.741 128 E HN 0.244 nan 8.360 nan 0.000 0.458 129 L N 0.078 121.333 121.223 0.052 0.000 2.093 129 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 129 L C 2.092 178.943 176.870 -0.032 0.000 1.085 129 L CA 1.116 55.993 54.840 0.062 0.000 0.755 129 L CB -0.069 42.033 42.059 0.070 0.000 0.904 129 L HN -0.025 nan 8.230 nan 0.000 0.435 130 V N -0.407 119.486 119.914 -0.036 0.000 2.358 130 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 130 V C 2.415 178.426 176.094 -0.139 0.000 1.047 130 V CA 2.069 64.303 62.300 -0.110 0.000 1.035 130 V CB -0.424 31.433 31.823 0.056 0.000 0.658 130 V HN 0.385 nan 8.190 nan 0.000 0.452 131 I N -0.296 120.244 120.570 -0.050 0.000 2.361 131 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 131 I C 2.576 178.621 176.117 -0.119 0.000 1.133 131 I CA 1.719 62.984 61.300 -0.059 0.000 1.413 131 I CB -0.191 37.801 38.000 -0.012 0.000 1.073 131 I HN 0.399 nan 8.210 nan 0.000 0.424 132 Q N -0.292 119.415 119.800 -0.155 0.000 2.269 132 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 132 Q C 1.380 177.092 176.000 -0.480 0.000 0.946 132 Q CA 1.250 56.882 55.803 -0.284 0.000 0.877 132 Q CB 0.265 28.831 28.738 -0.286 0.000 0.963 132 Q HN 0.598 nan 8.270 nan 0.000 0.472 133 H N -1.633 117.246 119.070 -0.319 0.000 3.241 133 H HA 0.275 4.831 4.556 -0.000 0.000 0.260 133 H C -0.135 174.948 175.328 -0.408 0.000 1.084 133 H CA 0.028 55.851 56.048 -0.374 0.000 1.203 133 H CB 1.120 30.586 29.762 -0.493 0.000 1.524 133 H HN -0.029 nan 8.280 nan 0.000 0.521 134 S N 0.137 115.636 115.700 -0.336 0.000 2.584 134 S HA 0.101 4.571 4.470 -0.000 0.000 0.273 134 S C 0.777 175.355 174.600 -0.038 0.000 1.311 134 S CA -0.370 57.745 58.200 -0.143 0.000 1.034 134 S CB 0.543 63.679 63.200 -0.107 0.000 0.939 134 S HN 0.481 nan 8.310 nan 0.000 0.513 135 N N 1.297 120.015 118.700 0.030 0.000 2.184 135 N HA 0.135 4.875 4.740 -0.000 0.000 0.206 135 N C -0.993 174.527 175.510 0.017 0.000 1.151 135 N CA -0.165 52.899 53.050 0.023 0.000 0.878 135 N CB 0.380 38.895 38.487 0.047 0.000 1.014 135 N HN 0.519 nan 8.380 nan 0.000 0.512 136 D N 1.245 121.655 120.400 0.017 0.000 2.359 136 D HA -0.025 4.615 4.640 -0.000 0.000 0.250 136 D C 0.907 177.190 176.300 -0.029 0.000 1.264 136 D CA 0.229 54.228 54.000 -0.001 0.000 0.911 136 D CB 0.980 41.777 40.800 -0.004 0.000 1.056 136 D HN 0.084 nan 8.370 nan 0.000 0.499 137 E N 3.669 123.855 120.200 -0.023 0.000 2.153 137 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 137 E C 1.687 178.260 176.600 -0.045 0.000 0.988 137 E CA 1.189 57.570 56.400 -0.031 0.000 0.811 137 E CB 0.094 29.781 29.700 -0.020 0.000 0.746 137 E HN 0.475 nan 8.360 nan 0.000 0.466 138 K N -0.211 120.161 120.400 -0.046 0.000 2.097 138 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 138 K C 2.083 178.615 176.600 -0.114 0.000 1.050 138 K CA 1.159 57.409 56.287 -0.061 0.000 0.938 138 K CB -0.188 32.286 32.500 -0.044 0.000 0.718 138 K HN 0.242 nan 8.250 nan 0.000 0.442 139 L N 1.728 122.868 121.223 -0.138 0.000 2.072 139 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 139 L C 1.991 178.726 176.870 -0.225 0.000 1.079 139 L CA 1.661 56.350 54.840 -0.252 0.000 0.752 139 L CB -0.259 41.671 42.059 -0.215 0.000 0.906 139 L HN 0.045 nan 8.230 nan 0.000 0.436 140 K N -0.306 120.021 120.400 -0.123 0.000 2.103 140 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 140 K C 2.080 178.639 176.600 -0.069 0.000 1.048 140 K CA 1.925 58.163 56.287 -0.081 0.000 0.930 140 K CB -0.314 32.148 32.500 -0.062 0.000 0.716 140 K HN 0.404 nan 8.250 nan 0.000 0.444 141 I N 1.226 121.751 120.570 -0.075 0.000 2.179 141 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 141 I C 2.225 178.311 176.117 -0.053 0.000 1.088 141 I CA 1.440 62.706 61.300 -0.056 0.000 1.357 141 I CB -0.251 37.720 38.000 -0.049 0.000 1.051 141 I HN 0.158 nan 8.210 nan 0.000 0.409 142 K N 0.913 121.245 120.400 -0.113 0.000 2.009 142 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 142 K C 2.279 178.912 176.600 0.055 0.000 1.049 142 K CA 1.749 57.985 56.287 -0.086 0.000 0.929 142 K CB -0.369 31.888 32.500 -0.405 0.000 0.714 142 K HN 0.326 nan 8.250 nan 0.000 0.440 143 A N 1.266 124.078 122.820 -0.013 0.000 1.908 143 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 143 A C 2.177 179.791 177.584 0.051 0.000 1.181 143 A CA 1.880 54.027 52.037 0.183 0.000 0.627 143 A CB -0.542 18.593 19.000 0.225 0.000 0.818 143 A HN 0.299 nan 8.150 nan 0.000 0.445 144 Q N 0.073 119.885 119.800 0.021 0.000 2.046 144 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 144 Q C 2.188 178.175 176.000 -0.022 0.000 0.975 144 Q CA 2.166 57.968 55.803 -0.002 0.000 0.836 144 Q CB -0.536 28.196 28.738 -0.010 0.000 0.896 144 Q HN 0.513 nan 8.270 nan 0.000 0.428 145 S N -0.530 115.166 115.700 -0.006 0.000 2.400 145 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 145 S C 1.486 176.044 174.600 -0.070 0.000 1.025 145 S CA 1.204 59.390 58.200 -0.023 0.000 0.993 145 S CB -0.456 62.744 63.200 0.001 0.000 0.808 145 S HN 0.459 nan 8.310 nan 0.000 0.478 146 Y N 1.491 121.646 120.300 -0.243 0.000 2.163 146 Y HA 0.004 4.553 4.550 -0.000 0.000 0.288 146 Y C 2.108 177.767 175.900 -0.401 0.000 1.136 146 Y CA 0.875 58.717 58.100 -0.430 0.000 1.147 146 Y CB -0.443 37.443 38.460 -0.956 0.000 0.987 146 Y HN 0.147 nan 8.280 nan 0.000 0.509 147 L N -0.319 120.780 121.223 -0.207 0.000 2.013 147 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 147 L C 1.977 178.809 176.870 -0.063 0.000 1.073 147 L CA 1.631 56.419 54.840 -0.086 0.000 0.753 147 L CB -0.498 41.553 42.059 -0.013 0.000 0.890 147 L HN 0.223 nan 8.230 nan 0.000 0.432 148 D N -0.245 120.113 120.400 -0.070 0.000 2.144 148 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 148 D C 2.121 178.374 176.300 -0.079 0.000 0.978 148 D CA 1.458 55.422 54.000 -0.060 0.000 0.833 148 D CB 0.024 40.791 40.800 -0.055 0.000 0.961 148 D HN 0.343 nan 8.370 nan 0.000 0.470 149 A N 0.234 122.979 122.820 -0.126 0.000 2.119 149 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 149 A C 2.248 179.759 177.584 -0.121 0.000 1.152 149 A CA 0.288 52.235 52.037 -0.149 0.000 0.708 149 A CB -0.346 18.508 19.000 -0.245 0.000 0.805 149 A HN 0.158 nan 8.150 nan 0.000 0.460 150 I N 0.002 120.515 120.570 -0.095 0.000 2.193 150 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 150 I C 2.763 178.864 176.117 -0.027 0.000 1.084 150 I CA 1.704 62.977 61.300 -0.044 0.000 1.365 150 I CB -0.562 37.440 38.000 0.004 0.000 1.064 150 I HN 0.564 nan 8.210 nan 0.000 0.410 151 Q N 0.298 120.085 119.800 -0.022 0.000 2.291 151 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 151 Q C 0.039 176.026 176.000 -0.023 0.000 0.970 151 Q CA 0.915 56.709 55.803 -0.015 0.000 0.876 151 Q CB -0.444 28.289 28.738 -0.008 0.000 0.935 151 Q HN 0.265 nan 8.270 nan 0.000 0.455 152 D N 1.641 122.020 120.400 -0.035 0.000 2.367 152 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 152 D C -0.581 175.696 176.300 -0.037 0.000 1.300 152 D CA 0.012 53.989 54.000 -0.037 0.000 0.959 152 D CB 0.106 40.877 40.800 -0.048 0.000 1.064 152 D HN 0.137 nan 8.370 nan 0.000 0.509 153 I N 1.464 122.018 120.570 -0.027 0.000 8.032 153 I HA -0.334 3.836 4.170 -0.000 0.000 0.126 153 I C 0.327 176.432 176.117 -0.021 0.000 1.845 153 I CA 0.201 61.487 61.300 -0.023 0.000 2.048 153 I CB -0.611 37.374 38.000 -0.025 0.000 3.748 153 I HN 0.326 nan 8.210 nan 0.000 0.173 154 K N 0.000 120.392 120.400 -0.013 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 154 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543