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_K 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 -0.734 119.837 120.570 0.001 0.000 4.519 19 I HA -0.410 3.760 4.170 -0.000 0.000 0.056 19 I C 0.523 176.641 176.117 0.002 0.000 0.610 19 I CA 2.909 64.210 61.300 0.002 0.000 0.951 19 I CB -1.588 36.413 38.000 0.001 0.000 0.858 19 I HN 1.779 nan 8.210 nan 0.000 0.164 20 N N -0.396 118.305 118.700 0.002 0.000 4.875 20 N HA -0.258 4.482 4.740 -0.000 0.000 0.299 20 N C 0.360 175.872 175.510 0.003 0.000 0.905 20 N CA 1.853 54.904 53.050 0.003 0.000 1.035 20 N CB -1.175 37.314 38.487 0.003 0.000 0.829 20 N HN 0.472 nan 8.380 nan 0.000 0.545 21 S N -1.032 114.671 115.700 0.004 0.000 2.931 21 S HA 0.600 5.070 4.470 -0.000 0.000 0.251 21 S C 0.730 175.334 174.600 0.006 0.000 1.078 21 S CA 1.646 59.849 58.200 0.006 0.000 0.835 21 S CB -0.370 62.834 63.200 0.007 0.000 0.798 21 S HN 1.627 nan 8.310 nan 0.000 0.495 22 G N 0.848 109.651 108.800 0.005 0.000 2.331 22 G HA2 0.268 4.227 3.960 -0.000 0.000 0.479 22 G HA3 0.268 4.227 3.960 -0.000 0.000 0.479 22 G C -0.659 174.245 174.900 0.006 0.000 1.262 22 G CA -0.452 44.651 45.100 0.005 0.000 1.029 22 G HN 0.824 nan 8.290 nan 0.000 0.487 23 A N 0.886 123.709 122.820 0.005 0.000 2.666 23 A HA 0.700 5.020 4.320 -0.000 0.000 0.301 23 A C 0.881 178.469 177.584 0.007 0.000 1.470 23 A CA 1.525 53.565 52.037 0.006 0.000 1.159 23 A CB -1.118 17.885 19.000 0.005 0.000 1.116 23 A HN 2.179 nan 8.150 nan 0.000 0.548 24 T N -0.964 113.595 114.554 0.007 0.000 2.778 24 T HA 0.745 5.094 4.350 -0.000 0.000 0.293 24 T C -0.462 174.244 174.700 0.010 0.000 1.144 24 T CA -0.223 61.883 62.100 0.009 0.000 1.010 24 T CB 1.383 70.256 68.868 0.010 0.000 1.325 24 T HN 1.564 nan 8.240 nan 0.000 0.515 25 L N -1.903 119.327 121.223 0.013 0.000 4.643 25 L HA 0.284 4.623 4.340 -0.000 0.000 0.226 25 L C -0.626 176.254 176.870 0.017 0.000 1.113 25 L CA -0.999 53.850 54.840 0.015 0.000 1.353 25 L CB -1.420 40.647 42.059 0.012 0.000 1.657 25 L HN 0.934 nan 8.230 nan 0.000 0.683 26 K N 2.240 122.652 120.400 0.020 0.000 4.868 26 K HA -0.142 4.178 4.320 -0.000 0.000 0.314 26 K C 0.493 177.108 176.600 0.025 0.000 0.932 26 K CA 1.634 57.934 56.287 0.021 0.000 0.998 26 K CB -0.300 32.210 32.500 0.017 0.000 1.704 26 K HN 0.955 nan 8.250 nan 0.000 0.426 27 D N 0.857 121.277 120.400 0.032 0.000 2.278 27 D HA -0.010 4.630 4.640 -0.000 0.000 0.240 27 D C 0.990 177.310 176.300 0.035 0.000 1.347 27 D CA 0.028 54.049 54.000 0.035 0.000 0.945 27 D CB 0.381 41.209 40.800 0.046 0.000 1.175 27 D HN 0.304 nan 8.370 nan 0.000 0.519 28 I N -1.441 119.151 120.570 0.035 0.000 5.757 28 I HA -0.249 3.921 4.170 -0.000 0.000 0.126 28 I C 0.869 177.015 176.117 0.047 0.000 1.816 28 I CA -0.036 61.283 61.300 0.033 0.000 2.037 28 I CB -2.356 35.659 38.000 0.024 0.000 3.387 28 I HN 0.349 nan 8.210 nan 0.000 0.169 29 N N 1.390 120.133 118.700 0.072 0.000 2.364 29 N HA 0.076 4.815 4.740 -0.000 0.000 0.183 29 N C 1.227 176.777 175.510 0.067 0.000 1.022 29 N CA 1.090 54.216 53.050 0.125 0.000 0.883 29 N CB 0.030 38.631 38.487 0.190 0.000 0.965 29 N HN 0.749 nan 8.380 nan 0.000 0.438 30 A N 1.187 124.012 122.820 0.008 0.000 2.591 30 A HA 0.015 4.335 4.320 -0.000 0.000 0.244 30 A C 0.340 177.857 177.584 -0.112 0.000 1.031 30 A CA 0.410 52.400 52.037 -0.078 0.000 0.767 30 A CB -0.386 18.591 19.000 -0.038 0.000 0.942 30 A HN 0.227 nan 8.150 nan 0.000 0.514 31 I N 4.483 124.910 120.570 -0.237 0.000 2.336 31 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 31 I C -1.949 174.102 176.117 -0.110 0.000 0.991 31 I CA -2.034 59.167 61.300 -0.165 0.000 1.227 31 I CB 1.370 39.230 38.000 -0.233 0.000 1.366 31 I HN 0.458 nan 8.210 nan 0.000 0.466 32 P HA -0.004 nan 4.420 nan 0.000 0.267 32 P C -0.016 177.267 177.300 -0.029 0.000 1.201 32 P CA 0.030 63.111 63.100 -0.031 0.000 0.775 32 P CB 0.725 32.417 31.700 -0.013 0.000 0.854 33 D N 0.541 120.930 120.400 -0.019 0.000 2.149 33 D HA -0.148 4.491 4.640 -0.000 0.000 0.201 33 D C 1.386 177.688 176.300 0.003 0.000 0.972 33 D CA 1.174 55.170 54.000 -0.007 0.000 0.835 33 D CB -0.461 40.335 40.800 -0.006 0.000 0.966 33 D HN 0.571 nan 8.370 nan 0.000 0.476 34 D N 0.239 120.638 120.400 -0.001 0.000 2.309 34 D HA -0.190 4.449 4.640 -0.000 0.000 0.212 34 D C 1.889 178.191 176.300 0.003 0.000 0.968 34 D CA 0.575 54.575 54.000 0.000 0.000 0.882 34 D CB -0.246 40.553 40.800 -0.002 0.000 0.918 34 D HN 0.275 nan 8.370 nan 0.000 0.503 35 M N -0.797 118.808 119.600 0.008 0.000 2.466 35 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 35 M C 2.130 178.449 176.300 0.030 0.000 1.122 35 M CA 0.236 55.547 55.300 0.019 0.000 1.157 35 M CB 0.092 32.705 32.600 0.022 0.000 1.352 35 M HN -0.082 nan 8.290 nan 0.000 0.464 36 M N 1.070 120.687 119.600 0.028 0.000 2.159 36 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 36 M C 1.021 177.367 176.300 0.077 0.000 1.063 36 M CA 1.915 57.246 55.300 0.051 0.000 1.110 36 M CB -0.296 32.330 32.600 0.042 0.000 1.374 36 M HN 0.204 nan 8.290 nan 0.000 0.411 37 D N 0.023 120.461 120.400 0.065 0.000 2.103 37 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 37 D C 1.605 177.924 176.300 0.030 0.000 0.978 37 D CA 1.267 55.316 54.000 0.080 0.000 0.829 37 D CB -0.499 40.326 40.800 0.041 0.000 0.981 37 D HN 0.353 nan 8.370 nan 0.000 0.464 38 D N 0.347 120.726 120.400 -0.036 0.000 2.182 38 D HA -0.094 4.545 4.640 -0.000 0.000 0.201 38 D C 2.204 178.384 176.300 -0.201 0.000 0.986 38 D CA 0.368 54.273 54.000 -0.160 0.000 0.847 38 D CB -0.129 40.617 40.800 -0.090 0.000 0.942 38 D HN 0.292 nan 8.370 nan 0.000 0.467 39 I N -0.209 120.329 120.570 -0.053 0.000 2.252 39 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 39 I C 2.249 178.232 176.117 -0.224 0.000 1.102 39 I CA 0.714 61.943 61.300 -0.118 0.000 1.385 39 I CB -0.255 37.722 38.000 -0.037 0.000 1.064 39 I HN -0.004 nan 8.210 nan 0.000 0.414 40 Y N 1.912 122.081 120.300 -0.218 0.000 2.128 40 Y HA -0.296 4.253 4.550 -0.001 0.000 0.284 40 Y C 2.844 178.615 175.900 -0.216 0.000 1.154 40 Y CA 1.676 59.663 58.100 -0.188 0.000 1.149 40 Y CB -0.512 37.962 38.460 0.025 0.000 0.976 40 Y HN 0.047 nan 8.280 nan 0.000 0.505 41 S N -0.374 115.180 115.700 -0.243 0.000 2.365 41 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 41 S C 1.820 176.200 174.600 -0.366 0.000 1.039 41 S CA 1.959 59.961 58.200 -0.331 0.000 1.033 41 S CB -0.882 62.102 63.200 -0.360 0.000 0.887 41 S HN 0.650 nan 8.310 nan 0.000 0.447 42 Y N 1.455 121.494 120.300 -0.436 0.000 2.224 42 Y HA -0.134 4.416 4.550 -0.000 0.000 0.289 42 Y C 2.691 178.189 175.900 -0.670 0.000 1.146 42 Y CA 0.629 58.340 58.100 -0.649 0.000 1.182 42 Y CB -0.550 37.159 38.460 -1.252 0.000 0.983 42 Y HN 0.285 nan 8.280 nan 0.000 0.524 43 A N -0.431 122.041 122.820 -0.581 0.000 1.902 43 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 43 A C 1.931 179.441 177.584 -0.124 0.000 1.181 43 A CA 1.636 53.359 52.037 -0.523 0.000 0.623 43 A CB -1.164 17.143 19.000 -1.155 0.000 0.818 43 A HN 0.509 nan 8.150 nan 0.000 0.443 44 Y N 0.704 120.826 120.300 -0.297 0.000 2.114 44 Y HA -0.175 4.375 4.550 -0.001 0.000 0.284 44 Y C 2.212 178.207 175.900 0.158 0.000 1.143 44 Y CA 1.558 59.640 58.100 -0.030 0.000 1.135 44 Y CB -0.629 37.704 38.460 -0.211 0.000 0.980 44 Y HN 0.359 nan 8.280 nan 0.000 0.499 45 D N -0.597 119.942 120.400 0.232 0.000 2.133 45 D HA -0.244 4.396 4.640 -0.000 0.000 0.192 45 D C 2.239 178.769 176.300 0.384 0.000 1.001 45 D CA 1.699 55.861 54.000 0.269 0.000 0.844 45 D CB -0.687 40.317 40.800 0.339 0.000 0.944 45 D HN 0.389 nan 8.370 nan 0.000 0.447 46 F N -1.088 118.947 119.950 0.141 0.000 2.407 46 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 46 F C 2.201 178.108 175.800 0.178 0.000 1.097 46 F CA 0.096 58.193 58.000 0.162 0.000 1.422 46 F CB -0.111 39.031 39.000 0.237 0.000 1.067 46 F HN 0.034 nan 8.300 nan 0.000 0.539 47 Y N 1.287 121.746 120.300 0.265 0.000 2.114 47 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 47 Y C 2.362 178.288 175.900 0.042 0.000 1.119 47 Y CA 1.363 59.561 58.100 0.163 0.000 1.108 47 Y CB -0.378 38.201 38.460 0.200 0.000 0.995 47 Y HN -0.129 nan 8.280 nan 0.000 0.491 48 N N 0.973 119.595 118.700 -0.129 0.000 2.018 48 N HA -0.215 4.525 4.740 -0.000 0.000 0.196 48 N C 1.265 176.680 175.510 -0.159 0.000 1.043 48 N CA 1.903 54.807 53.050 -0.244 0.000 0.856 48 N CB -0.576 37.802 38.487 -0.183 0.000 1.042 48 N HN 0.321 nan 8.380 nan 0.000 0.423 49 K N 0.430 120.788 120.400 -0.069 0.000 2.665 49 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 49 K C 1.046 177.594 176.600 -0.086 0.000 1.021 49 K CA 0.451 56.693 56.287 -0.075 0.000 1.066 49 K CB -0.436 32.018 32.500 -0.076 0.000 0.849 49 K HN 0.396 nan 8.250 nan 0.000 0.500 50 G N 1.304 110.047 108.800 -0.096 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 0.139 175.020 174.900 -0.033 0.000 0.985 50 G CA 0.061 45.111 45.100 -0.083 0.000 0.625 50 G HN 0.398 nan 8.290 nan 0.000 0.536 51 R N 0.807 121.295 120.500 -0.021 0.000 2.612 51 R HA 0.334 4.674 4.340 -0.000 0.000 0.273 51 R C 1.439 177.804 176.300 0.108 0.000 1.376 51 R CA -0.604 55.494 56.100 -0.002 0.000 1.171 51 R CB 0.052 30.285 30.300 -0.112 0.000 1.151 51 R HN 0.217 nan 8.270 nan 0.000 0.560 52 I N 1.786 122.412 120.570 0.094 0.000 2.162 52 I HA -0.221 3.949 4.170 -0.000 0.000 0.238 52 I C 1.803 177.991 176.117 0.117 0.000 1.076 52 I CA 1.554 62.939 61.300 0.143 0.000 1.353 52 I CB -0.581 37.477 38.000 0.096 0.000 1.063 52 I HN 0.519 nan 8.210 nan 0.000 0.408 53 E N 0.604 120.837 120.200 0.055 0.000 2.160 53 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 53 E C 1.920 178.529 176.600 0.014 0.000 0.991 53 E CA 1.268 57.678 56.400 0.017 0.000 0.810 53 E CB -0.120 29.578 29.700 -0.003 0.000 0.742 53 E HN 0.594 nan 8.360 nan 0.000 0.466 54 E N 0.594 120.832 120.200 0.063 0.000 2.152 54 E HA -0.104 4.245 4.350 -0.000 0.000 0.192 54 E C 2.006 178.637 176.600 0.052 0.000 0.983 54 E CA 0.869 57.311 56.400 0.070 0.000 0.818 54 E CB -0.049 29.800 29.700 0.249 0.000 0.758 54 E HN 0.238 nan 8.360 nan 0.000 0.467 55 A N 1.537 124.498 122.820 0.235 0.000 2.016 55 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 55 A C 2.036 179.742 177.584 0.203 0.000 1.162 55 A CA 0.952 53.150 52.037 0.269 0.000 0.662 55 A CB -0.296 18.970 19.000 0.444 0.000 0.812 55 A HN 0.253 nan 8.150 nan 0.000 0.450 56 E N 0.219 120.496 120.200 0.127 0.000 2.204 56 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 56 E C 1.543 178.160 176.600 0.029 0.000 0.990 56 E CA 1.407 57.843 56.400 0.060 0.000 0.821 56 E CB -0.090 29.569 29.700 -0.069 0.000 0.750 56 E HN 0.360 nan 8.360 nan 0.000 0.477 57 V N 0.390 120.257 119.914 -0.077 0.000 2.273 57 V HA -0.195 3.924 4.120 -0.000 0.000 0.242 57 V C 1.995 178.044 176.094 -0.075 0.000 1.035 57 V CA 1.573 63.790 62.300 -0.137 0.000 1.013 57 V CB -0.777 30.856 31.823 -0.315 0.000 0.652 57 V HN 0.248 nan 8.190 nan 0.000 0.452 58 F N 0.018 119.892 119.950 -0.128 0.000 2.115 58 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 58 F C 2.152 177.874 175.800 -0.130 0.000 1.092 58 F CA 1.601 59.465 58.000 -0.226 0.000 1.245 58 F CB -1.151 37.584 39.000 -0.442 0.000 0.995 58 F HN 0.076 nan 8.300 nan 0.000 0.481 59 F N -0.600 119.462 119.950 0.186 0.000 2.098 59 F HA -0.093 4.434 4.527 -0.001 0.000 0.294 59 F C 2.637 178.497 175.800 0.100 0.000 1.107 59 F CA 1.121 59.191 58.000 0.117 0.000 1.234 59 F CB -0.555 38.479 39.000 0.057 0.000 1.002 59 F HN -0.280 nan 8.300 nan 0.000 0.472 60 R N -0.174 120.487 120.500 0.268 0.000 2.211 60 R HA -0.236 4.103 4.340 -0.000 0.000 0.240 60 R C 2.138 178.535 176.300 0.162 0.000 1.144 60 R CA 1.417 57.628 56.100 0.186 0.000 0.992 60 R CB -0.524 29.853 30.300 0.128 0.000 0.869 60 R HN 0.335 nan 8.270 nan 0.000 0.462 61 F N 0.669 120.637 119.950 0.030 0.000 2.098 61 F HA -0.090 4.437 4.527 -0.001 0.000 0.294 61 F C 1.845 177.647 175.800 0.003 0.000 1.107 61 F CA 1.237 59.233 58.000 -0.008 0.000 1.234 61 F CB -0.284 38.733 39.000 0.028 0.000 1.002 61 F HN -0.080 nan 8.300 nan 0.000 0.472 62 L N -0.490 120.820 121.223 0.146 0.000 2.079 62 L HA -0.314 4.025 4.340 -0.000 0.000 0.210 62 L C 2.536 179.363 176.870 -0.072 0.000 1.081 62 L CA 1.337 56.095 54.840 -0.137 0.000 0.752 62 L CB -0.928 40.832 42.059 -0.498 0.000 0.896 62 L HN 0.325 nan 8.230 nan 0.000 0.433 63 C N -0.518 118.820 119.300 0.063 0.000 2.457 63 C HA -0.080 4.379 4.460 -0.000 0.000 0.278 63 C C 2.695 177.768 174.990 0.138 0.000 1.309 63 C CA 0.055 59.160 59.018 0.145 0.000 1.735 63 C CB -0.578 27.269 27.740 0.178 0.000 1.992 63 C HN 0.428 nan 8.230 nan 0.000 0.493 64 I N -0.276 120.278 120.570 -0.027 0.000 2.163 64 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 64 I C 2.412 178.396 176.117 -0.223 0.000 1.085 64 I CA 1.923 63.115 61.300 -0.179 0.000 1.347 64 I CB -0.473 37.319 38.000 -0.348 0.000 1.044 64 I HN 0.307 nan 8.210 nan 0.000 0.408 65 Y N 0.596 120.770 120.300 -0.210 0.000 2.159 65 Y HA -0.170 4.380 4.550 -0.000 0.000 0.263 65 Y C 1.475 177.371 175.900 -0.008 0.000 1.082 65 Y CA 1.100 59.108 58.100 -0.153 0.000 1.072 65 Y CB -0.521 37.802 38.460 -0.228 0.000 1.003 65 Y HN 0.040 nan 8.280 nan 0.000 0.474 66 D N -0.274 120.283 120.400 0.260 0.000 2.518 66 D HA 0.028 4.668 4.640 -0.000 0.000 0.230 66 D C 0.403 176.842 176.300 0.231 0.000 1.138 66 D CA -0.234 53.923 54.000 0.262 0.000 0.964 66 D CB -0.559 40.436 40.800 0.324 0.000 1.011 66 D HN 0.135 nan 8.370 nan 0.000 0.517 67 F N 2.032 121.928 119.950 -0.089 0.000 2.502 67 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 67 F C 0.465 176.051 175.800 -0.356 0.000 1.111 67 F CA 0.736 58.577 58.000 -0.264 0.000 1.445 67 F CB 0.087 38.794 39.000 -0.489 0.000 1.081 67 F HN 0.302 nan 8.300 nan 0.000 0.558 68 Y N -0.335 120.046 120.300 0.136 0.000 2.645 68 Y HA 0.162 4.712 4.550 -0.000 0.000 0.307 68 Y C 0.429 176.277 175.900 -0.086 0.000 1.151 68 Y CA -0.618 57.495 58.100 0.021 0.000 1.291 68 Y CB -0.656 37.852 38.460 0.080 0.000 1.135 68 Y HN -0.102 nan 8.280 nan 0.000 0.523 69 N N 0.652 119.306 118.700 -0.077 0.000 2.426 69 N HA 0.090 4.829 4.740 -0.000 0.000 0.257 69 N C 0.921 176.280 175.510 -0.251 0.000 1.002 69 N CA 0.120 53.025 53.050 -0.241 0.000 0.942 69 N CB 1.538 39.687 38.487 -0.563 0.000 1.112 69 N HN 0.066 nan 8.380 nan 0.000 0.499 70 V N 3.047 122.846 119.914 -0.191 0.000 2.332 70 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 70 V C 1.643 177.655 176.094 -0.136 0.000 1.055 70 V CA 1.574 63.797 62.300 -0.128 0.000 1.038 70 V CB -0.323 31.460 31.823 -0.067 0.000 0.651 70 V HN 0.615 nan 8.190 nan 0.000 0.450 71 D N -0.782 119.474 120.400 -0.239 0.000 2.123 71 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 71 D C 2.119 178.421 176.300 0.004 0.000 0.992 71 D CA 1.772 55.655 54.000 -0.195 0.000 0.833 71 D CB -0.251 40.278 40.800 -0.451 0.000 0.954 71 D HN 0.641 nan 8.370 nan 0.000 0.455 72 Y N 0.493 120.763 120.300 -0.050 0.000 2.220 72 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 72 Y C 2.614 178.480 175.900 -0.057 0.000 1.129 72 Y CA -0.163 57.984 58.100 0.078 0.000 1.161 72 Y CB 0.011 38.507 38.460 0.060 0.000 0.997 72 Y HN -0.083 nan 8.280 nan 0.000 0.522 73 I N -0.255 120.290 120.570 -0.041 0.000 2.226 73 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 73 I C 2.203 178.215 176.117 -0.175 0.000 1.100 73 I CA 1.427 62.619 61.300 -0.179 0.000 1.374 73 I CB -0.753 37.083 38.000 -0.273 0.000 1.057 73 I HN 0.380 nan 8.210 nan 0.000 0.413 74 M N 0.666 120.207 119.600 -0.098 0.000 2.117 74 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 74 M C 2.409 178.577 176.300 -0.220 0.000 1.065 74 M CA 1.674 56.943 55.300 -0.053 0.000 1.114 74 M CB -1.786 30.863 32.600 0.081 0.000 1.361 74 M HN 0.274 nan 8.290 nan 0.000 0.408 75 G N 0.531 109.122 108.800 -0.348 0.000 2.511 75 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.216 75 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.216 75 G C 1.492 175.707 174.900 -1.141 0.000 1.218 75 G CA 0.805 45.274 45.100 -1.053 0.000 0.788 75 G HN 0.371 nan 8.290 nan 0.000 0.560 76 L N 1.597 122.378 121.223 -0.737 0.000 2.042 76 L HA 0.045 4.385 4.340 -0.000 0.000 0.210 76 L C 3.122 179.849 176.870 -0.239 0.000 1.076 76 L CA 2.208 56.831 54.840 -0.361 0.000 0.749 76 L CB -1.029 41.010 42.059 -0.034 0.000 0.893 76 L HN 0.286 nan 8.230 nan 0.000 0.432 77 A N -0.694 121.952 122.820 -0.290 0.000 1.902 77 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 77 A C 2.430 179.828 177.584 -0.311 0.000 1.181 77 A CA 1.813 53.615 52.037 -0.392 0.000 0.623 77 A CB -1.134 17.259 19.000 -1.010 0.000 0.818 77 A HN 0.551 nan 8.150 nan 0.000 0.443 78 A N -0.476 122.168 122.820 -0.293 0.000 2.024 78 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 78 A C 2.064 179.588 177.584 -0.100 0.000 1.164 78 A CA 1.507 53.465 52.037 -0.131 0.000 0.643 78 A CB -0.508 18.369 19.000 -0.206 0.000 0.806 78 A HN 0.533 nan 8.150 nan 0.000 0.451 79 I N -2.564 117.876 120.570 -0.216 0.000 2.400 79 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 79 I C 2.076 178.100 176.117 -0.155 0.000 1.109 79 I CA 0.930 62.135 61.300 -0.159 0.000 1.425 79 I CB -0.311 37.548 38.000 -0.236 0.000 1.094 79 I HN 0.387 nan 8.210 nan 0.000 0.425 80 Y N 0.771 121.009 120.300 -0.104 0.000 2.403 80 Y HA -0.253 4.297 4.550 -0.001 0.000 0.291 80 Y C 2.706 178.519 175.900 -0.146 0.000 1.143 80 Y CA 1.123 59.154 58.100 -0.115 0.000 1.257 80 Y CB -0.131 38.256 38.460 -0.122 0.000 0.984 80 Y HN 0.262 nan 8.280 nan 0.000 0.550 81 Q N 0.227 120.064 119.800 0.061 0.000 2.163 81 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 81 Q C 2.019 178.039 176.000 0.033 0.000 0.954 81 Q CA 1.004 56.861 55.803 0.090 0.000 0.851 81 Q CB 0.015 28.907 28.738 0.258 0.000 0.928 81 Q HN 0.538 nan 8.270 nan 0.000 0.459 82 I N 0.572 121.176 120.570 0.058 0.000 2.315 82 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 82 I C 1.818 177.925 176.117 -0.018 0.000 1.117 82 I CA 1.048 62.387 61.300 0.065 0.000 1.404 82 I CB -0.208 37.862 38.000 0.117 0.000 1.071 82 I HN 0.050 nan 8.210 nan 0.000 0.419 83 K N 1.070 121.433 120.400 -0.062 0.000 2.574 83 K HA -0.065 4.255 4.320 -0.000 0.000 0.193 83 K C 0.052 176.544 176.600 -0.179 0.000 1.035 83 K CA 0.420 56.656 56.287 -0.084 0.000 0.982 83 K CB -0.038 32.419 32.500 -0.071 0.000 0.795 83 K HN 0.288 nan 8.250 nan 0.000 0.491 84 E N -0.088 119.879 120.200 -0.388 0.000 3.070 84 E HA -0.238 4.112 4.350 -0.000 0.000 0.285 84 E C -0.793 175.296 176.600 -0.852 0.000 0.972 84 E CA 0.474 56.354 56.400 -0.867 0.000 0.915 84 E CB -1.392 28.119 29.700 -0.315 0.000 1.466 84 E HN 0.462 nan 8.360 nan 0.000 0.432 85 Q N -0.311 119.181 119.800 -0.515 0.000 3.008 85 Q HA 0.249 4.589 4.340 -0.000 0.000 0.307 85 Q C 0.597 176.497 176.000 -0.166 0.000 1.273 85 Q CA -0.331 55.339 55.803 -0.220 0.000 1.091 85 Q CB -0.039 28.700 28.738 0.001 0.000 1.393 85 Q HN 0.256 nan 8.270 nan 0.000 0.521 86 F N 0.214 120.202 119.950 0.063 0.000 2.171 86 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 86 F C 2.480 178.300 175.800 0.032 0.000 1.090 86 F CA 0.829 58.866 58.000 0.062 0.000 1.293 86 F CB 0.167 39.203 39.000 0.060 0.000 1.013 86 F HN 0.385 nan 8.300 nan 0.000 0.486 87 Q N 0.994 120.895 119.800 0.169 0.000 2.061 87 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 87 Q C 2.025 178.027 176.000 0.003 0.000 0.984 87 Q CA 1.917 57.767 55.803 0.079 0.000 0.846 87 Q CB -0.474 28.291 28.738 0.045 0.000 0.902 87 Q HN 0.475 nan 8.270 nan 0.000 0.421 88 Q N -0.772 118.975 119.800 -0.087 0.000 2.084 88 Q HA -0.090 4.249 4.340 -0.000 0.000 0.202 88 Q C 2.058 177.923 176.000 -0.224 0.000 0.978 88 Q CA 1.320 56.974 55.803 -0.249 0.000 0.844 88 Q CB -0.293 28.114 28.738 -0.552 0.000 0.898 88 Q HN 0.494 nan 8.270 nan 0.000 0.426 89 A N 1.320 124.080 122.820 -0.101 0.000 1.933 89 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 89 A C 2.320 179.881 177.584 -0.039 0.000 1.175 89 A CA 1.572 53.565 52.037 -0.072 0.000 0.628 89 A CB -0.654 18.402 19.000 0.094 0.000 0.814 89 A HN 0.390 nan 8.150 nan 0.000 0.444 90 A N 0.103 122.998 122.820 0.124 0.000 1.930 90 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 90 A C 1.682 179.340 177.584 0.124 0.000 1.175 90 A CA 1.691 53.850 52.037 0.204 0.000 0.627 90 A CB -0.459 18.631 19.000 0.149 0.000 0.815 90 A HN 0.474 nan 8.150 nan 0.000 0.443 91 D N -0.026 120.397 120.400 0.038 0.000 2.219 91 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 91 D C 1.880 178.200 176.300 0.033 0.000 0.970 91 D CA 0.709 54.728 54.000 0.032 0.000 0.851 91 D CB -0.217 40.581 40.800 -0.005 0.000 0.943 91 D HN 0.443 nan 8.370 nan 0.000 0.488 92 L N -0.275 120.925 121.223 -0.039 0.000 2.072 92 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 92 L C 2.324 179.170 176.870 -0.040 0.000 1.079 92 L CA 0.760 55.552 54.840 -0.081 0.000 0.752 92 L CB -0.278 41.663 42.059 -0.197 0.000 0.906 92 L HN -0.011 nan 8.230 nan 0.000 0.436 93 Y N -0.027 120.299 120.300 0.043 0.000 2.207 93 Y HA -0.255 4.295 4.550 -0.000 0.000 0.287 93 Y C 2.600 178.556 175.900 0.093 0.000 1.156 93 Y CA 0.830 58.968 58.100 0.063 0.000 1.182 93 Y CB -0.989 37.510 38.460 0.064 0.000 0.979 93 Y HN 0.159 nan 8.280 nan 0.000 0.521 94 A N -0.409 122.555 122.820 0.241 0.000 1.892 94 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 94 A C 2.464 180.156 177.584 0.180 0.000 1.188 94 A CA 2.354 54.512 52.037 0.202 0.000 0.631 94 A CB -1.223 17.860 19.000 0.138 0.000 0.822 94 A HN 0.250 nan 8.150 nan 0.000 0.447 95 V N -0.433 119.561 119.914 0.134 0.000 2.379 95 V HA -0.161 3.958 4.120 -0.000 0.000 0.245 95 V C 3.010 179.148 176.094 0.074 0.000 1.044 95 V CA 1.688 64.048 62.300 0.101 0.000 1.036 95 V CB -1.181 30.705 31.823 0.106 0.000 0.664 95 V HN 0.618 nan 8.190 nan 0.000 0.453 96 A N -0.825 122.051 122.820 0.092 0.000 2.024 96 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 96 A C 2.125 179.799 177.584 0.149 0.000 1.164 96 A CA 2.028 54.121 52.037 0.093 0.000 0.643 96 A CB -0.628 18.463 19.000 0.151 0.000 0.806 96 A HN 0.612 nan 8.150 nan 0.000 0.451 97 F N -0.083 119.873 119.950 0.009 0.000 2.317 97 F HA 0.214 4.741 4.527 -0.000 0.000 0.293 97 F C 2.429 178.182 175.800 -0.078 0.000 1.085 97 F CA 0.822 58.785 58.000 -0.061 0.000 1.390 97 F CB -0.015 38.936 39.000 -0.082 0.000 1.077 97 F HN 0.245 nan 8.300 nan 0.000 0.517 98 A N 1.052 123.721 122.820 -0.252 0.000 1.940 98 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 98 A C 1.997 179.454 177.584 -0.212 0.000 1.176 98 A CA 1.681 53.540 52.037 -0.297 0.000 0.631 98 A CB -1.197 17.736 19.000 -0.111 0.000 0.814 98 A HN 0.508 nan 8.150 nan 0.000 0.446 99 L N -0.308 120.853 121.223 -0.102 0.000 2.552 99 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 99 L C 1.455 178.265 176.870 -0.100 0.000 1.146 99 L CA 0.043 54.840 54.840 -0.072 0.000 0.858 99 L CB -0.520 41.531 42.059 -0.013 0.000 0.969 99 L HN 0.394 nan 8.230 nan 0.000 0.451 100 G N 1.693 110.402 108.800 -0.152 0.000 2.444 100 G HA2 0.141 4.101 3.960 -0.000 0.000 0.303 100 G HA3 0.141 4.101 3.960 -0.000 0.000 0.303 100 G C 0.440 175.237 174.900 -0.172 0.000 1.032 100 G CA -0.534 44.506 45.100 -0.101 0.000 1.137 100 G HN 0.347 nan 8.290 nan 0.000 0.430 101 K N 2.589 122.936 120.400 -0.087 0.000 2.307 101 K HA -0.016 4.304 4.320 -0.000 0.000 0.219 101 K C -0.054 176.536 176.600 -0.018 0.000 1.220 101 K CA -0.434 55.813 56.287 -0.067 0.000 1.208 101 K CB -0.392 32.088 32.500 -0.034 0.000 1.270 101 K HN 0.330 nan 8.250 nan 0.000 0.225 102 N N 1.488 120.160 118.700 -0.047 0.000 2.738 102 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 102 N C -1.349 174.247 175.510 0.142 0.000 1.047 102 N CA 1.264 54.360 53.050 0.077 0.000 0.707 102 N CB -0.918 37.676 38.487 0.178 0.000 0.937 102 N HN 0.745 nan 8.380 nan 0.000 0.545 103 D N -0.422 120.034 120.400 0.092 0.000 2.349 103 D HA 0.250 4.889 4.640 -0.000 0.000 0.232 103 D C 0.274 176.598 176.300 0.041 0.000 1.071 103 D CA -0.322 53.752 54.000 0.124 0.000 0.832 103 D CB 0.271 41.134 40.800 0.106 0.000 1.086 103 D HN 0.210 nan 8.370 nan 0.000 0.504 104 Y N 1.851 122.181 120.300 0.050 0.000 2.457 104 Y HA 0.042 4.592 4.550 -0.000 0.000 0.263 104 Y C 2.268 178.082 175.900 -0.143 0.000 1.164 104 Y CA 0.028 58.049 58.100 -0.132 0.000 1.274 104 Y CB 0.579 38.974 38.460 -0.108 0.000 1.097 104 Y HN 0.356 nan 8.280 nan 0.000 0.523 105 T N 1.278 115.858 114.554 0.044 0.000 2.635 105 T HA -0.183 4.166 4.350 -0.000 0.000 0.267 105 T C -0.483 174.184 174.700 -0.055 0.000 1.040 105 T CA 1.857 63.958 62.100 0.002 0.000 1.156 105 T CB -1.207 67.714 68.868 0.089 0.000 0.863 105 T HN 0.190 nan 8.240 nan 0.000 0.430 106 P HA -0.038 nan 4.420 nan 0.000 0.216 106 P C 1.567 178.709 177.300 -0.264 0.000 1.150 106 P CA 0.660 63.729 63.100 -0.052 0.000 0.843 106 P CB -0.209 31.585 31.700 0.156 0.000 0.787 107 V N -1.332 118.381 119.914 -0.336 0.000 2.548 107 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 107 V C 2.115 178.030 176.094 -0.298 0.000 1.055 107 V CA 1.336 63.418 62.300 -0.363 0.000 1.065 107 V CB -1.247 30.311 31.823 -0.441 0.000 0.681 107 V HN 0.046 nan 8.190 nan 0.000 0.462 108 F N 0.653 120.375 119.950 -0.379 0.000 2.095 108 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 108 F C 2.622 178.134 175.800 -0.480 0.000 1.104 108 F CA 2.090 59.855 58.000 -0.391 0.000 1.232 108 F CB -0.258 38.509 39.000 -0.389 0.000 0.987 108 F HN 0.257 nan 8.300 nan 0.000 0.475 109 H N -0.575 118.161 119.070 -0.557 0.000 2.389 109 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 109 H C 2.186 177.147 175.328 -0.612 0.000 1.081 109 H CA 1.755 57.363 56.048 -0.734 0.000 1.345 109 H CB -1.050 28.127 29.762 -0.976 0.000 1.393 109 H HN 0.273 nan 8.280 nan 0.000 0.520 110 T N 0.031 114.321 114.554 -0.440 0.000 2.929 110 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 110 T C 2.235 176.734 174.700 -0.336 0.000 1.085 110 T CA 0.940 62.910 62.100 -0.218 0.000 1.125 110 T CB -0.402 68.386 68.868 -0.133 0.000 0.874 110 T HN 0.529 nan 8.240 nan 0.000 0.494 111 G N 0.884 109.315 108.800 -0.615 0.000 2.394 111 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.214 111 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.214 111 G C 1.457 176.028 174.900 -0.549 0.000 1.176 111 G CA 0.314 44.842 45.100 -0.953 0.000 0.786 111 G HN 0.421 nan 8.290 nan 0.000 0.533 112 Q N -0.544 118.972 119.800 -0.474 0.000 2.077 112 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 112 Q C 2.775 178.680 176.000 -0.158 0.000 0.989 112 Q CA 1.768 57.437 55.803 -0.223 0.000 0.853 112 Q CB -0.361 28.239 28.738 -0.229 0.000 0.907 112 Q HN 0.530 nan 8.270 nan 0.000 0.418 113 C N 0.335 119.562 119.300 -0.121 0.000 2.442 113 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 113 C C 2.506 177.411 174.990 -0.142 0.000 1.237 113 C CA 0.482 59.459 59.018 -0.069 0.000 1.722 113 C CB -0.850 26.973 27.740 0.139 0.000 2.056 113 C HN 0.540 nan 8.230 nan 0.000 0.469 114 Q N 0.138 119.870 119.800 -0.114 0.000 2.308 114 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 114 Q C 2.031 177.976 176.000 -0.092 0.000 0.985 114 Q CA 1.107 56.853 55.803 -0.094 0.000 0.881 114 Q CB -0.488 28.180 28.738 -0.116 0.000 0.917 114 Q HN 0.556 nan 8.270 nan 0.000 0.443 115 L N 0.400 121.562 121.223 -0.102 0.000 2.095 115 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 115 L C 2.144 178.942 176.870 -0.120 0.000 1.080 115 L CA 1.618 56.430 54.840 -0.046 0.000 0.759 115 L CB -0.301 41.792 42.059 0.057 0.000 0.914 115 L HN 0.085 nan 8.230 nan 0.000 0.439 116 R N -0.991 119.335 120.500 -0.289 0.000 2.236 116 R HA 0.044 4.384 4.340 -0.000 0.000 0.208 116 R C 1.632 177.772 176.300 -0.267 0.000 1.036 116 R CA 0.453 56.300 56.100 -0.422 0.000 1.001 116 R CB -0.193 29.454 30.300 -1.089 0.000 0.896 116 R HN 0.313 nan 8.270 nan 0.000 0.464 117 L N 1.516 122.632 121.223 -0.178 0.000 2.645 117 L HA 0.061 4.401 4.340 -0.000 0.000 0.235 117 L C 0.039 176.896 176.870 -0.022 0.000 1.150 117 L CA 0.180 54.997 54.840 -0.038 0.000 0.911 117 L CB -0.250 41.811 42.059 0.002 0.000 1.077 117 L HN 0.108 nan 8.230 nan 0.000 0.438 118 K N 0.257 120.633 120.400 -0.039 0.000 3.177 118 K HA -0.215 4.104 4.320 -0.000 0.000 0.266 118 K C 0.261 176.858 176.600 -0.005 0.000 0.937 118 K CA 0.669 56.946 56.287 -0.016 0.000 0.702 118 K CB -1.590 30.909 32.500 -0.003 0.000 1.365 118 K HN 0.388 nan 8.250 nan 0.000 0.466 119 A N 0.522 123.336 122.820 -0.010 0.000 3.258 119 A HA 0.345 4.665 4.320 -0.000 0.000 0.318 119 A C -1.336 176.246 177.584 -0.002 0.000 0.990 119 A CA -0.919 51.116 52.037 -0.004 0.000 0.885 119 A CB 0.528 19.524 19.000 -0.006 0.000 1.090 119 A HN 0.020 nan 8.150 nan 0.000 0.479 120 P HA -0.115 nan 4.420 nan 0.000 0.230 120 P C 1.281 178.602 177.300 0.034 0.000 1.158 120 P CA 0.434 63.554 63.100 0.034 0.000 0.769 120 P CB 0.292 32.016 31.700 0.040 0.000 0.807 121 L N 0.336 121.570 121.223 0.019 0.000 2.072 121 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 121 L C 2.295 179.167 176.870 0.003 0.000 1.079 121 L CA 1.838 56.688 54.840 0.017 0.000 0.752 121 L CB -1.185 40.882 42.059 0.014 0.000 0.906 121 L HN 0.039 nan 8.230 nan 0.000 0.436 122 K N -0.443 119.948 120.400 -0.014 0.000 2.097 122 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 122 K C 2.107 178.652 176.600 -0.092 0.000 1.050 122 K CA 1.240 57.502 56.287 -0.041 0.000 0.938 122 K CB -0.075 32.401 32.500 -0.040 0.000 0.718 122 K HN 0.243 nan 8.250 nan 0.000 0.442 123 A N 2.019 124.789 122.820 -0.083 0.000 1.873 123 A HA -0.192 4.127 4.320 -0.000 0.000 0.215 123 A C 2.086 179.605 177.584 -0.109 0.000 1.186 123 A CA 1.513 53.454 52.037 -0.160 0.000 0.616 123 A CB -0.371 18.626 19.000 -0.004 0.000 0.823 123 A HN 0.181 nan 8.150 nan 0.000 0.442 124 K N -0.403 120.046 120.400 0.082 0.000 2.063 124 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 124 K C 2.006 178.664 176.600 0.096 0.000 1.048 124 K CA 1.747 58.141 56.287 0.179 0.000 0.928 124 K CB -0.163 32.410 32.500 0.121 0.000 0.713 124 K HN 0.625 nan 8.250 nan 0.000 0.442 125 E N -0.226 119.979 120.200 0.009 0.000 2.110 125 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 125 E C 2.104 178.672 176.600 -0.053 0.000 0.988 125 E CA 1.133 57.531 56.400 -0.005 0.000 0.804 125 E CB -0.002 29.692 29.700 -0.010 0.000 0.745 125 E HN 0.414 nan 8.360 nan 0.000 0.458 126 C N -0.002 119.185 119.300 -0.189 0.000 2.413 126 C HA -0.147 4.312 4.460 -0.000 0.000 0.276 126 C C 2.320 177.176 174.990 -0.223 0.000 1.236 126 C CA 0.680 59.521 59.018 -0.294 0.000 1.735 126 C CB -1.120 26.291 27.740 -0.548 0.000 2.031 126 C HN 0.411 nan 8.230 nan 0.000 0.474 127 F N 0.846 120.784 119.950 -0.020 0.000 2.113 127 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 127 F C 2.494 178.301 175.800 0.011 0.000 1.103 127 F CA 1.552 59.563 58.000 0.019 0.000 1.248 127 F CB -0.643 38.383 39.000 0.044 0.000 0.999 127 F HN 0.262 nan 8.300 nan 0.000 0.475 128 E N 0.317 120.628 120.200 0.185 0.000 2.118 128 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 128 E C 2.053 178.682 176.600 0.049 0.000 0.992 128 E CA 1.095 57.553 56.400 0.096 0.000 0.804 128 E CB -0.269 29.475 29.700 0.073 0.000 0.741 128 E HN 0.246 nan 8.360 nan 0.000 0.458 129 L N 0.051 121.303 121.223 0.048 0.000 2.093 129 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 129 L C 2.102 178.943 176.870 -0.049 0.000 1.085 129 L CA 1.113 55.987 54.840 0.056 0.000 0.755 129 L CB -0.074 42.030 42.059 0.074 0.000 0.904 129 L HN -0.021 nan 8.230 nan 0.000 0.435 130 V N -0.412 119.475 119.914 -0.044 0.000 2.343 130 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 130 V C 2.408 178.412 176.094 -0.151 0.000 1.051 130 V CA 2.055 64.283 62.300 -0.121 0.000 1.036 130 V CB -0.429 31.422 31.823 0.048 0.000 0.654 130 V HN 0.386 nan 8.190 nan 0.000 0.451 131 I N -0.292 120.242 120.570 -0.061 0.000 2.361 131 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 131 I C 2.572 178.610 176.117 -0.132 0.000 1.133 131 I CA 1.717 62.975 61.300 -0.070 0.000 1.413 131 I CB -0.193 37.794 38.000 -0.021 0.000 1.073 131 I HN 0.398 nan 8.210 nan 0.000 0.424 132 Q N -0.287 119.408 119.800 -0.174 0.000 2.269 132 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 132 Q C 1.397 177.100 176.000 -0.494 0.000 0.946 132 Q CA 1.248 56.870 55.803 -0.302 0.000 0.877 132 Q CB 0.263 28.814 28.738 -0.312 0.000 0.963 132 Q HN 0.599 nan 8.270 nan 0.000 0.472 133 H N -1.637 117.233 119.070 -0.334 0.000 3.255 133 H HA 0.276 4.832 4.556 -0.000 0.000 0.256 133 H C -0.101 174.978 175.328 -0.416 0.000 1.049 133 H CA 0.033 55.842 56.048 -0.398 0.000 1.202 133 H CB 1.121 30.554 29.762 -0.549 0.000 1.497 133 H HN -0.026 nan 8.280 nan 0.000 0.503 134 S N 0.112 115.609 115.700 -0.339 0.000 2.601 134 S HA 0.111 4.580 4.470 -0.000 0.000 0.271 134 S C 0.749 175.328 174.600 -0.036 0.000 1.305 134 S CA -0.389 57.730 58.200 -0.135 0.000 1.022 134 S CB 0.559 63.699 63.200 -0.099 0.000 0.940 134 S HN 0.476 nan 8.310 nan 0.000 0.525 135 N N 1.131 119.850 118.700 0.032 0.000 2.184 135 N HA 0.145 4.885 4.740 -0.000 0.000 0.206 135 N C -1.058 174.461 175.510 0.016 0.000 1.151 135 N CA -0.169 52.895 53.050 0.023 0.000 0.878 135 N CB 0.401 38.915 38.487 0.045 0.000 1.014 135 N HN 0.510 nan 8.380 nan 0.000 0.512 136 D N 1.230 121.639 120.400 0.016 0.000 2.359 136 D HA -0.021 4.619 4.640 -0.000 0.000 0.250 136 D C 0.914 177.196 176.300 -0.029 0.000 1.264 136 D CA 0.224 54.223 54.000 -0.002 0.000 0.911 136 D CB 1.018 41.816 40.800 -0.005 0.000 1.056 136 D HN 0.081 nan 8.370 nan 0.000 0.499 137 E N 3.748 123.934 120.200 -0.023 0.000 2.110 137 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 137 E C 1.704 178.277 176.600 -0.046 0.000 0.988 137 E CA 1.235 57.616 56.400 -0.032 0.000 0.804 137 E CB 0.084 29.772 29.700 -0.021 0.000 0.745 137 E HN 0.489 nan 8.360 nan 0.000 0.458 138 K N -0.176 120.197 120.400 -0.046 0.000 2.057 138 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 138 K C 2.130 178.663 176.600 -0.112 0.000 1.050 138 K CA 1.247 57.498 56.287 -0.060 0.000 0.935 138 K CB -0.242 32.234 32.500 -0.041 0.000 0.715 138 K HN 0.239 nan 8.250 nan 0.000 0.439 139 L N 1.817 122.956 121.223 -0.139 0.000 2.056 139 L HA -0.101 4.238 4.340 -0.000 0.000 0.207 139 L C 2.042 178.771 176.870 -0.235 0.000 1.078 139 L CA 1.711 56.398 54.840 -0.254 0.000 0.749 139 L CB -0.270 41.660 42.059 -0.215 0.000 0.901 139 L HN 0.071 nan 8.230 nan 0.000 0.433 140 K N -0.408 119.913 120.400 -0.132 0.000 2.103 140 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 140 K C 2.081 178.633 176.600 -0.080 0.000 1.048 140 K CA 1.824 58.055 56.287 -0.092 0.000 0.930 140 K CB -0.278 32.180 32.500 -0.069 0.000 0.716 140 K HN 0.407 nan 8.250 nan 0.000 0.444 141 I N 1.135 121.654 120.570 -0.084 0.000 2.179 141 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 141 I C 2.200 178.280 176.117 -0.062 0.000 1.088 141 I CA 1.398 62.660 61.300 -0.063 0.000 1.357 141 I CB -0.198 37.770 38.000 -0.054 0.000 1.051 141 I HN 0.148 nan 8.210 nan 0.000 0.409 142 K N 0.905 121.230 120.400 -0.124 0.000 2.009 142 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 142 K C 2.280 178.895 176.600 0.024 0.000 1.049 142 K CA 1.717 57.942 56.287 -0.103 0.000 0.929 142 K CB -0.367 31.885 32.500 -0.414 0.000 0.714 142 K HN 0.309 nan 8.250 nan 0.000 0.440 143 A N 1.312 124.095 122.820 -0.061 0.000 1.908 143 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 143 A C 2.181 179.789 177.584 0.039 0.000 1.181 143 A CA 1.939 54.066 52.037 0.149 0.000 0.627 143 A CB -0.572 18.548 19.000 0.200 0.000 0.818 143 A HN 0.310 nan 8.150 nan 0.000 0.445 144 Q N 0.100 119.907 119.800 0.011 0.000 2.046 144 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 144 Q C 2.173 178.158 176.000 -0.025 0.000 0.975 144 Q CA 2.222 58.021 55.803 -0.006 0.000 0.836 144 Q CB -0.545 28.184 28.738 -0.014 0.000 0.896 144 Q HN 0.515 nan 8.270 nan 0.000 0.428 145 S N -0.548 115.144 115.700 -0.013 0.000 2.400 145 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 145 S C 1.469 176.021 174.600 -0.080 0.000 1.025 145 S CA 1.122 59.303 58.200 -0.032 0.000 0.993 145 S CB -0.446 62.747 63.200 -0.012 0.000 0.808 145 S HN 0.459 nan 8.310 nan 0.000 0.478 146 Y N 1.462 121.615 120.300 -0.245 0.000 2.200 146 Y HA 0.028 4.578 4.550 -0.000 0.000 0.290 146 Y C 2.058 177.726 175.900 -0.388 0.000 1.137 146 Y CA 0.838 58.682 58.100 -0.425 0.000 1.163 146 Y CB -0.350 37.536 38.460 -0.956 0.000 0.988 146 Y HN 0.155 nan 8.280 nan 0.000 0.518 147 L N -0.400 120.712 121.223 -0.184 0.000 2.042 147 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 147 L C 1.925 178.762 176.870 -0.055 0.000 1.076 147 L CA 1.515 56.311 54.840 -0.073 0.000 0.749 147 L CB -0.454 41.603 42.059 -0.003 0.000 0.893 147 L HN 0.198 nan 8.230 nan 0.000 0.432 148 D N -0.137 120.223 120.400 -0.067 0.000 2.144 148 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 148 D C 2.135 178.389 176.300 -0.077 0.000 0.978 148 D CA 1.426 55.392 54.000 -0.058 0.000 0.833 148 D CB 0.028 40.796 40.800 -0.054 0.000 0.961 148 D HN 0.326 nan 8.370 nan 0.000 0.470 149 A N 0.259 123.005 122.820 -0.123 0.000 2.119 149 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 149 A C 2.242 179.758 177.584 -0.114 0.000 1.152 149 A CA 0.335 52.284 52.037 -0.146 0.000 0.708 149 A CB -0.361 18.489 19.000 -0.249 0.000 0.805 149 A HN 0.161 nan 8.150 nan 0.000 0.460 150 I N -0.071 120.447 120.570 -0.086 0.000 2.235 150 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 150 I C 2.764 178.868 176.117 -0.021 0.000 1.085 150 I CA 1.661 62.940 61.300 -0.036 0.000 1.378 150 I CB -0.571 37.437 38.000 0.013 0.000 1.076 150 I HN 0.555 nan 8.210 nan 0.000 0.415 151 Q N 0.302 120.092 119.800 -0.017 0.000 2.291 151 Q HA -0.082 4.257 4.340 -0.000 0.000 0.205 151 Q C 0.017 176.005 176.000 -0.020 0.000 0.970 151 Q CA 0.915 56.711 55.803 -0.012 0.000 0.876 151 Q CB -0.461 28.273 28.738 -0.005 0.000 0.935 151 Q HN 0.270 nan 8.270 nan 0.000 0.455 152 D N 1.634 122.014 120.400 -0.033 0.000 2.367 152 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 152 D C -0.594 175.685 176.300 -0.035 0.000 1.300 152 D CA 0.020 53.999 54.000 -0.035 0.000 0.959 152 D CB 0.104 40.876 40.800 -0.046 0.000 1.064 152 D HN 0.132 nan 8.370 nan 0.000 0.509 153 I N 1.438 121.994 120.570 -0.025 0.000 8.032 153 I HA -0.334 3.836 4.170 -0.000 0.000 0.126 153 I C 0.359 176.465 176.117 -0.018 0.000 1.845 153 I CA 0.207 61.495 61.300 -0.021 0.000 2.048 153 I CB -0.602 37.384 38.000 -0.023 0.000 3.748 153 I HN 0.330 nan 8.210 nan 0.000 0.173 154 K N 0.000 120.394 120.400 -0.011 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 154 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543