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_F 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 -0.649 119.921 120.570 0.001 0.000 4.519 19 I HA -0.427 3.743 4.170 -0.000 0.000 0.056 19 I C 0.576 176.694 176.117 0.002 0.000 0.610 19 I CA 2.956 64.257 61.300 0.002 0.000 0.951 19 I CB -1.586 36.415 38.000 0.002 0.000 0.858 19 I HN 1.752 nan 8.210 nan 0.000 0.164 20 N N -0.466 118.235 118.700 0.002 0.000 4.875 20 N HA -0.265 4.475 4.740 -0.000 0.000 0.299 20 N C 0.373 175.885 175.510 0.004 0.000 0.905 20 N CA 1.913 54.965 53.050 0.003 0.000 1.035 20 N CB -1.198 37.291 38.487 0.003 0.000 0.829 20 N HN 0.475 nan 8.380 nan 0.000 0.545 21 S N -1.084 114.618 115.700 0.004 0.000 2.931 21 S HA 0.614 5.083 4.470 -0.000 0.000 0.251 21 S C 0.716 175.319 174.600 0.006 0.000 1.078 21 S CA 1.592 59.795 58.200 0.006 0.000 0.835 21 S CB -0.242 62.962 63.200 0.007 0.000 0.798 21 S HN 1.603 nan 8.310 nan 0.000 0.495 22 G N 0.916 109.719 108.800 0.006 0.000 2.318 22 G HA2 0.288 4.248 3.960 -0.000 0.000 0.367 22 G HA3 0.288 4.248 3.960 -0.000 0.000 0.367 22 G C -0.788 174.115 174.900 0.006 0.000 1.260 22 G CA -0.433 44.670 45.100 0.005 0.000 1.055 22 G HN 0.811 nan 8.290 nan 0.000 0.484 23 A N 0.895 123.719 122.820 0.005 0.000 2.671 23 A HA 0.720 5.040 4.320 -0.000 0.000 0.306 23 A C 0.841 178.429 177.584 0.007 0.000 1.473 23 A CA 1.502 53.543 52.037 0.006 0.000 1.155 23 A CB -1.080 17.923 19.000 0.005 0.000 1.123 23 A HN 2.195 nan 8.150 nan 0.000 0.545 24 T N -1.012 113.547 114.554 0.007 0.000 2.754 24 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 24 T C -0.500 174.206 174.700 0.010 0.000 1.205 24 T CA -0.200 61.905 62.100 0.009 0.000 1.009 24 T CB 1.295 70.169 68.868 0.010 0.000 1.368 24 T HN 1.644 nan 8.240 nan 0.000 0.509 25 L N -1.897 119.333 121.223 0.013 0.000 4.963 25 L HA 0.265 4.605 4.340 -0.000 0.000 0.271 25 L C -0.641 176.239 176.870 0.017 0.000 1.136 25 L CA -0.989 53.860 54.840 0.015 0.000 1.276 25 L CB -1.489 40.578 42.059 0.012 0.000 1.659 25 L HN 0.949 nan 8.230 nan 0.000 0.630 26 K N 2.168 122.580 120.400 0.019 0.000 4.868 26 K HA -0.142 4.177 4.320 -0.000 0.000 0.314 26 K C 0.538 177.152 176.600 0.025 0.000 0.932 26 K CA 1.632 57.932 56.287 0.021 0.000 0.998 26 K CB -0.330 32.180 32.500 0.017 0.000 1.704 26 K HN 0.958 nan 8.250 nan 0.000 0.426 27 D N 0.819 121.238 120.400 0.032 0.000 2.278 27 D HA -0.020 4.619 4.640 -0.000 0.000 0.240 27 D C 0.996 177.317 176.300 0.034 0.000 1.347 27 D CA 0.085 54.106 54.000 0.035 0.000 0.945 27 D CB 0.374 41.202 40.800 0.046 0.000 1.175 27 D HN 0.295 nan 8.370 nan 0.000 0.519 28 I N -1.573 119.018 120.570 0.036 0.000 5.698 28 I HA -0.243 3.927 4.170 -0.000 0.000 0.126 28 I C 0.879 177.024 176.117 0.048 0.000 1.816 28 I CA -0.100 61.219 61.300 0.033 0.000 2.037 28 I CB -2.436 35.579 38.000 0.024 0.000 3.379 28 I HN 0.351 nan 8.210 nan 0.000 0.169 29 N N 1.339 120.084 118.700 0.073 0.000 2.364 29 N HA 0.078 4.818 4.740 -0.000 0.000 0.183 29 N C 1.222 176.773 175.510 0.069 0.000 1.022 29 N CA 1.086 54.212 53.050 0.127 0.000 0.883 29 N CB 0.044 38.648 38.487 0.195 0.000 0.965 29 N HN 0.747 nan 8.380 nan 0.000 0.438 30 A N 1.141 123.969 122.820 0.013 0.000 2.591 30 A HA 0.040 4.360 4.320 -0.000 0.000 0.244 30 A C 0.345 177.863 177.584 -0.110 0.000 1.031 30 A CA 0.404 52.398 52.037 -0.072 0.000 0.767 30 A CB -0.281 18.699 19.000 -0.034 0.000 0.942 30 A HN 0.223 nan 8.150 nan 0.000 0.514 31 I N 4.239 124.668 120.570 -0.234 0.000 2.377 31 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 31 I C -1.995 174.057 176.117 -0.109 0.000 0.987 31 I CA -2.044 59.157 61.300 -0.165 0.000 1.185 31 I CB 1.458 39.315 38.000 -0.238 0.000 1.341 31 I HN 0.459 nan 8.210 nan 0.000 0.455 32 P HA -0.002 nan 4.420 nan 0.000 0.266 32 P C 0.002 177.284 177.300 -0.029 0.000 1.193 32 P CA 0.029 63.110 63.100 -0.032 0.000 0.770 32 P CB 0.706 32.398 31.700 -0.014 0.000 0.836 33 D N 0.728 121.116 120.400 -0.020 0.000 2.117 33 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 33 D C 1.368 177.669 176.300 0.001 0.000 0.982 33 D CA 1.227 55.222 54.000 -0.009 0.000 0.828 33 D CB -0.457 40.339 40.800 -0.007 0.000 0.967 33 D HN 0.576 nan 8.370 nan 0.000 0.464 34 D N 0.116 120.514 120.400 -0.003 0.000 2.309 34 D HA -0.181 4.459 4.640 -0.000 0.000 0.212 34 D C 1.867 178.167 176.300 0.000 0.000 0.968 34 D CA 0.529 54.528 54.000 -0.002 0.000 0.882 34 D CB -0.211 40.587 40.800 -0.004 0.000 0.918 34 D HN 0.279 nan 8.370 nan 0.000 0.503 35 M N -0.859 118.744 119.600 0.005 0.000 2.545 35 M HA 0.079 4.558 4.480 -0.000 0.000 0.264 35 M C 2.073 178.388 176.300 0.025 0.000 1.155 35 M CA 0.118 55.427 55.300 0.015 0.000 1.162 35 M CB 0.124 32.734 32.600 0.017 0.000 1.330 35 M HN -0.097 nan 8.290 nan 0.000 0.479 36 M N 1.209 120.823 119.600 0.024 0.000 2.117 36 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 36 M C 1.065 177.410 176.300 0.075 0.000 1.065 36 M CA 1.992 57.321 55.300 0.048 0.000 1.114 36 M CB -0.343 32.283 32.600 0.044 0.000 1.361 36 M HN 0.212 nan 8.290 nan 0.000 0.408 37 D N 0.077 120.514 120.400 0.062 0.000 2.097 37 D HA -0.150 4.489 4.640 -0.000 0.000 0.197 37 D C 1.621 177.936 176.300 0.025 0.000 0.984 37 D CA 1.363 55.409 54.000 0.075 0.000 0.826 37 D CB -0.549 40.273 40.800 0.036 0.000 0.973 37 D HN 0.370 nan 8.370 nan 0.000 0.460 38 D N 0.233 120.609 120.400 -0.041 0.000 2.178 38 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 38 D C 2.211 178.386 176.300 -0.209 0.000 0.980 38 D CA 0.309 54.209 54.000 -0.167 0.000 0.842 38 D CB -0.109 40.633 40.800 -0.097 0.000 0.948 38 D HN 0.296 nan 8.370 nan 0.000 0.472 39 I N -0.172 120.362 120.570 -0.060 0.000 2.252 39 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 39 I C 2.255 178.235 176.117 -0.229 0.000 1.102 39 I CA 0.716 61.940 61.300 -0.127 0.000 1.385 39 I CB -0.271 37.696 38.000 -0.054 0.000 1.064 39 I HN -0.006 nan 8.210 nan 0.000 0.414 40 Y N 1.937 122.109 120.300 -0.215 0.000 2.128 40 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 40 Y C 2.849 178.618 175.900 -0.218 0.000 1.154 40 Y CA 1.704 59.696 58.100 -0.179 0.000 1.149 40 Y CB -0.522 37.961 38.460 0.039 0.000 0.976 40 Y HN 0.042 nan 8.280 nan 0.000 0.505 41 S N -0.458 115.096 115.700 -0.242 0.000 2.365 41 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 41 S C 1.811 176.189 174.600 -0.369 0.000 1.039 41 S CA 1.894 59.895 58.200 -0.331 0.000 1.033 41 S CB -0.806 62.176 63.200 -0.365 0.000 0.887 41 S HN 0.651 nan 8.310 nan 0.000 0.447 42 Y N 1.371 121.414 120.300 -0.429 0.000 2.242 42 Y HA -0.089 4.460 4.550 -0.000 0.000 0.291 42 Y C 2.650 178.150 175.900 -0.666 0.000 1.137 42 Y CA 0.568 58.284 58.100 -0.640 0.000 1.181 42 Y CB -0.492 37.220 38.460 -1.247 0.000 0.989 42 Y HN 0.280 nan 8.280 nan 0.000 0.527 43 A N -0.408 122.076 122.820 -0.561 0.000 1.902 43 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 43 A C 1.915 179.421 177.584 -0.130 0.000 1.181 43 A CA 1.589 53.309 52.037 -0.528 0.000 0.623 43 A CB -1.156 17.132 19.000 -1.187 0.000 0.818 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 Y N 0.726 120.855 120.300 -0.284 0.000 2.114 44 Y HA -0.176 4.374 4.550 -0.001 0.000 0.284 44 Y C 2.206 178.202 175.900 0.160 0.000 1.143 44 Y CA 1.571 59.659 58.100 -0.020 0.000 1.135 44 Y CB -0.604 37.738 38.460 -0.197 0.000 0.980 44 Y HN 0.359 nan 8.280 nan 0.000 0.499 45 D N -0.641 119.901 120.400 0.238 0.000 2.116 45 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 45 D C 2.232 178.766 176.300 0.389 0.000 0.998 45 D CA 1.664 55.830 54.000 0.276 0.000 0.836 45 D CB -0.663 40.347 40.800 0.349 0.000 0.951 45 D HN 0.386 nan 8.370 nan 0.000 0.449 46 F N -1.103 118.935 119.950 0.147 0.000 2.325 46 F HA -0.095 4.431 4.527 -0.000 0.000 0.299 46 F C 2.188 178.092 175.800 0.172 0.000 1.090 46 F CA 0.068 58.164 58.000 0.161 0.000 1.392 46 F CB -0.104 39.036 39.000 0.232 0.000 1.053 46 F HN 0.023 nan 8.300 nan 0.000 0.521 47 Y N 1.384 121.844 120.300 0.267 0.000 2.109 47 Y HA -0.263 4.287 4.550 -0.001 0.000 0.281 47 Y C 2.376 178.302 175.900 0.043 0.000 1.113 47 Y CA 1.455 59.652 58.100 0.162 0.000 1.098 47 Y CB -0.437 38.144 38.460 0.202 0.000 0.996 47 Y HN -0.127 nan 8.280 nan 0.000 0.485 48 N N 0.964 119.581 118.700 -0.138 0.000 2.021 48 N HA -0.231 4.509 4.740 -0.000 0.000 0.198 48 N C 1.231 176.650 175.510 -0.153 0.000 1.041 48 N CA 1.989 54.898 53.050 -0.235 0.000 0.862 48 N CB -0.632 37.752 38.487 -0.172 0.000 1.048 48 N HN 0.326 nan 8.380 nan 0.000 0.427 49 K N 0.541 120.902 120.400 -0.066 0.000 2.699 49 K HA 0.060 4.379 4.320 -0.000 0.000 0.205 49 K C 1.057 177.607 176.600 -0.084 0.000 1.008 49 K CA 0.437 56.681 56.287 -0.071 0.000 1.100 49 K CB -0.509 31.948 32.500 -0.071 0.000 0.878 49 K HN 0.405 nan 8.250 nan 0.000 0.496 50 G N 1.287 110.029 108.800 -0.097 0.000 2.257 50 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 50 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 50 G C 0.168 175.046 174.900 -0.037 0.000 0.984 50 G CA 0.113 45.162 45.100 -0.085 0.000 0.626 50 G HN 0.413 nan 8.290 nan 0.000 0.540 51 R N 0.789 121.275 120.500 -0.024 0.000 2.612 51 R HA 0.337 4.676 4.340 -0.000 0.000 0.273 51 R C 1.449 177.809 176.300 0.100 0.000 1.376 51 R CA -0.633 55.463 56.100 -0.007 0.000 1.171 51 R CB 0.056 30.286 30.300 -0.116 0.000 1.151 51 R HN 0.215 nan 8.270 nan 0.000 0.560 52 I N 1.807 122.429 120.570 0.087 0.000 2.110 52 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 52 I C 1.791 177.976 176.117 0.113 0.000 1.068 52 I CA 1.585 62.967 61.300 0.136 0.000 1.333 52 I CB -0.613 37.442 38.000 0.092 0.000 1.054 52 I HN 0.519 nan 8.210 nan 0.000 0.402 53 E N 0.582 120.813 120.200 0.051 0.000 2.219 53 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 53 E C 1.907 178.514 176.600 0.011 0.000 0.998 53 E CA 1.272 57.681 56.400 0.015 0.000 0.818 53 E CB -0.130 29.567 29.700 -0.005 0.000 0.741 53 E HN 0.597 nan 8.360 nan 0.000 0.477 54 E N 0.516 120.751 120.200 0.059 0.000 2.152 54 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 54 E C 1.985 178.607 176.600 0.037 0.000 0.983 54 E CA 0.826 57.261 56.400 0.059 0.000 0.818 54 E CB -0.020 29.818 29.700 0.231 0.000 0.758 54 E HN 0.242 nan 8.360 nan 0.000 0.467 55 A N 1.514 124.465 122.820 0.217 0.000 2.067 55 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 55 A C 2.030 179.729 177.584 0.192 0.000 1.156 55 A CA 0.917 53.104 52.037 0.250 0.000 0.683 55 A CB -0.278 18.980 19.000 0.430 0.000 0.808 55 A HN 0.248 nan 8.150 nan 0.000 0.455 56 E N 0.214 120.487 120.200 0.121 0.000 2.204 56 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 56 E C 1.525 178.144 176.600 0.032 0.000 0.990 56 E CA 1.352 57.788 56.400 0.058 0.000 0.821 56 E CB -0.082 29.575 29.700 -0.071 0.000 0.750 56 E HN 0.355 nan 8.360 nan 0.000 0.477 57 V N 0.444 120.316 119.914 -0.070 0.000 2.239 57 V HA -0.199 3.921 4.120 -0.000 0.000 0.242 57 V C 1.999 178.060 176.094 -0.055 0.000 1.038 57 V CA 1.599 63.824 62.300 -0.124 0.000 1.002 57 V CB -0.807 30.835 31.823 -0.301 0.000 0.641 57 V HN 0.248 nan 8.190 nan 0.000 0.449 58 F N 0.044 119.917 119.950 -0.128 0.000 2.141 58 F HA -0.227 4.299 4.527 -0.001 0.000 0.300 58 F C 2.157 177.882 175.800 -0.124 0.000 1.079 58 F CA 1.609 59.476 58.000 -0.220 0.000 1.264 58 F CB -1.203 37.535 39.000 -0.435 0.000 1.011 58 F HN 0.077 nan 8.300 nan 0.000 0.487 59 F N -0.618 119.444 119.950 0.186 0.000 2.098 59 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 59 F C 2.636 178.493 175.800 0.095 0.000 1.107 59 F CA 1.112 59.179 58.000 0.112 0.000 1.234 59 F CB -0.557 38.474 39.000 0.053 0.000 1.002 59 F HN -0.277 nan 8.300 nan 0.000 0.472 60 R N -0.118 120.541 120.500 0.265 0.000 2.211 60 R HA -0.238 4.102 4.340 -0.000 0.000 0.240 60 R C 2.127 178.525 176.300 0.163 0.000 1.144 60 R CA 1.443 57.654 56.100 0.185 0.000 0.992 60 R CB -0.527 29.852 30.300 0.130 0.000 0.869 60 R HN 0.348 nan 8.270 nan 0.000 0.462 61 F N 0.602 120.574 119.950 0.037 0.000 2.118 61 F HA -0.067 4.460 4.527 -0.000 0.000 0.293 61 F C 1.830 177.636 175.800 0.010 0.000 1.102 61 F CA 1.149 59.150 58.000 0.002 0.000 1.247 61 F CB -0.233 38.791 39.000 0.040 0.000 1.017 61 F HN -0.080 nan 8.300 nan 0.000 0.475 62 L N -0.463 120.851 121.223 0.151 0.000 2.079 62 L HA -0.307 4.032 4.340 -0.000 0.000 0.210 62 L C 2.523 179.341 176.870 -0.087 0.000 1.081 62 L CA 1.304 56.058 54.840 -0.143 0.000 0.752 62 L CB -0.916 40.829 42.059 -0.522 0.000 0.896 62 L HN 0.321 nan 8.230 nan 0.000 0.433 63 C N -0.507 118.823 119.300 0.050 0.000 2.450 63 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 63 C C 2.695 177.766 174.990 0.134 0.000 1.335 63 C CA 0.078 59.178 59.018 0.137 0.000 1.749 63 C CB -0.588 27.256 27.740 0.174 0.000 1.963 63 C HN 0.431 nan 8.230 nan 0.000 0.501 64 I N -0.384 120.167 120.570 -0.032 0.000 2.208 64 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 64 I C 2.379 178.359 176.117 -0.228 0.000 1.097 64 I CA 1.871 63.061 61.300 -0.183 0.000 1.363 64 I CB -0.406 37.380 38.000 -0.358 0.000 1.051 64 I HN 0.314 nan 8.210 nan 0.000 0.413 65 Y N 0.506 120.686 120.300 -0.201 0.000 2.144 65 Y HA -0.135 4.414 4.550 -0.001 0.000 0.272 65 Y C 1.443 177.340 175.900 -0.005 0.000 1.092 65 Y CA 1.002 59.015 58.100 -0.146 0.000 1.080 65 Y CB -0.442 37.888 38.460 -0.216 0.000 1.003 65 Y HN 0.014 nan 8.280 nan 0.000 0.477 66 D N -0.214 120.342 120.400 0.260 0.000 2.518 66 D HA 0.026 4.665 4.640 -0.000 0.000 0.230 66 D C 0.399 176.838 176.300 0.232 0.000 1.138 66 D CA -0.239 53.918 54.000 0.262 0.000 0.964 66 D CB -0.567 40.425 40.800 0.320 0.000 1.011 66 D HN 0.133 nan 8.370 nan 0.000 0.517 67 F N 1.989 121.891 119.950 -0.079 0.000 2.502 67 F HA 0.015 4.542 4.527 -0.001 0.000 0.298 67 F C 0.392 175.996 175.800 -0.326 0.000 1.111 67 F CA 0.704 58.557 58.000 -0.245 0.000 1.445 67 F CB 0.075 38.798 39.000 -0.462 0.000 1.081 67 F HN 0.291 nan 8.300 nan 0.000 0.558 68 Y N -0.206 120.171 120.300 0.128 0.000 2.718 68 Y HA 0.178 4.728 4.550 -0.000 0.000 0.322 68 Y C 0.373 176.223 175.900 -0.082 0.000 1.122 68 Y CA -0.651 57.461 58.100 0.020 0.000 1.348 68 Y CB -0.640 37.867 38.460 0.078 0.000 1.174 68 Y HN -0.098 nan 8.280 nan 0.000 0.523 69 N N 0.631 119.289 118.700 -0.071 0.000 2.457 69 N HA 0.097 4.837 4.740 -0.000 0.000 0.250 69 N C 0.892 176.257 175.510 -0.243 0.000 0.982 69 N CA 0.090 53.004 53.050 -0.227 0.000 0.941 69 N CB 1.536 39.708 38.487 -0.524 0.000 1.120 69 N HN 0.080 nan 8.380 nan 0.000 0.505 70 V N 2.936 122.739 119.914 -0.185 0.000 2.332 70 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 70 V C 1.623 177.637 176.094 -0.133 0.000 1.055 70 V CA 1.595 63.820 62.300 -0.125 0.000 1.038 70 V CB -0.294 31.487 31.823 -0.070 0.000 0.651 70 V HN 0.617 nan 8.190 nan 0.000 0.450 71 D N -0.905 119.355 120.400 -0.233 0.000 2.144 71 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 71 D C 2.124 178.425 176.300 0.002 0.000 0.984 71 D CA 1.631 55.520 54.000 -0.186 0.000 0.834 71 D CB -0.206 40.338 40.800 -0.425 0.000 0.955 71 D HN 0.630 nan 8.370 nan 0.000 0.465 72 Y N 0.545 120.809 120.300 -0.059 0.000 2.220 72 Y HA -0.094 4.455 4.550 -0.000 0.000 0.291 72 Y C 2.604 178.460 175.900 -0.073 0.000 1.129 72 Y CA -0.163 57.972 58.100 0.058 0.000 1.161 72 Y CB 0.030 38.516 38.460 0.043 0.000 0.997 72 Y HN -0.089 nan 8.280 nan 0.000 0.522 73 I N -0.189 120.355 120.570 -0.044 0.000 2.226 73 I HA -0.310 3.859 4.170 -0.000 0.000 0.245 73 I C 2.241 178.248 176.117 -0.183 0.000 1.100 73 I CA 1.489 62.679 61.300 -0.183 0.000 1.374 73 I CB -0.809 37.029 38.000 -0.269 0.000 1.057 73 I HN 0.380 nan 8.210 nan 0.000 0.413 74 M N 0.642 120.176 119.600 -0.110 0.000 2.117 74 M HA -0.119 4.360 4.480 -0.000 0.000 0.262 74 M C 2.426 178.584 176.300 -0.237 0.000 1.065 74 M CA 1.784 57.038 55.300 -0.076 0.000 1.114 74 M CB -1.781 30.857 32.600 0.064 0.000 1.361 74 M HN 0.291 nan 8.290 nan 0.000 0.408 75 G N 0.562 109.149 108.800 -0.355 0.000 2.480 75 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 75 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 75 G C 1.491 175.727 174.900 -1.107 0.000 1.200 75 G CA 0.829 45.317 45.100 -1.021 0.000 0.782 75 G HN 0.368 nan 8.290 nan 0.000 0.554 76 L N 1.597 122.387 121.223 -0.721 0.000 2.042 76 L HA 0.044 4.383 4.340 -0.000 0.000 0.210 76 L C 3.117 179.848 176.870 -0.231 0.000 1.076 76 L CA 2.207 56.837 54.840 -0.349 0.000 0.749 76 L CB -1.030 41.007 42.059 -0.037 0.000 0.893 76 L HN 0.285 nan 8.230 nan 0.000 0.432 77 A N -0.696 121.955 122.820 -0.283 0.000 1.902 77 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 77 A C 2.437 179.833 177.584 -0.313 0.000 1.181 77 A CA 1.809 53.615 52.037 -0.385 0.000 0.623 77 A CB -1.131 17.278 19.000 -0.984 0.000 0.818 77 A HN 0.553 nan 8.150 nan 0.000 0.443 78 A N -0.415 122.225 122.820 -0.300 0.000 2.024 78 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 78 A C 2.075 179.602 177.584 -0.094 0.000 1.164 78 A CA 1.535 53.488 52.037 -0.140 0.000 0.643 78 A CB -0.515 18.356 19.000 -0.215 0.000 0.806 78 A HN 0.534 nan 8.150 nan 0.000 0.451 79 I N -2.528 117.916 120.570 -0.210 0.000 2.339 79 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 79 I C 2.114 178.140 176.117 -0.152 0.000 1.096 79 I CA 0.964 62.174 61.300 -0.151 0.000 1.408 79 I CB -0.360 37.503 38.000 -0.229 0.000 1.092 79 I HN 0.387 nan 8.210 nan 0.000 0.423 80 Y N 0.819 121.061 120.300 -0.096 0.000 2.384 80 Y HA -0.276 4.274 4.550 -0.000 0.000 0.289 80 Y C 2.720 178.535 175.900 -0.143 0.000 1.152 80 Y CA 1.210 59.244 58.100 -0.109 0.000 1.258 80 Y CB -0.174 38.218 38.460 -0.115 0.000 0.979 80 Y HN 0.273 nan 8.280 nan 0.000 0.549 81 Q N 0.223 120.063 119.800 0.066 0.000 2.163 81 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 81 Q C 2.040 178.064 176.000 0.039 0.000 0.954 81 Q CA 1.033 56.893 55.803 0.096 0.000 0.851 81 Q CB -0.001 28.895 28.738 0.263 0.000 0.928 81 Q HN 0.539 nan 8.270 nan 0.000 0.459 82 I N 0.595 121.203 120.570 0.064 0.000 2.315 82 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 82 I C 1.801 177.910 176.117 -0.014 0.000 1.117 82 I CA 1.063 62.405 61.300 0.070 0.000 1.404 82 I CB -0.203 37.868 38.000 0.118 0.000 1.071 82 I HN 0.050 nan 8.210 nan 0.000 0.419 83 K N 1.069 121.433 120.400 -0.060 0.000 2.555 83 K HA -0.055 4.264 4.320 -0.000 0.000 0.193 83 K C 0.040 176.534 176.600 -0.177 0.000 1.032 83 K CA 0.390 56.628 56.287 -0.082 0.000 1.004 83 K CB -0.034 32.426 32.500 -0.067 0.000 0.804 83 K HN 0.280 nan 8.250 nan 0.000 0.496 84 E N 0.002 119.969 120.200 -0.387 0.000 2.868 84 E HA -0.238 4.112 4.350 -0.000 0.000 0.278 84 E C -0.804 175.296 176.600 -0.833 0.000 1.009 84 E CA 0.483 56.371 56.400 -0.853 0.000 0.856 84 E CB -1.408 28.113 29.700 -0.299 0.000 1.428 84 E HN 0.466 nan 8.360 nan 0.000 0.423 85 Q N -0.319 119.169 119.800 -0.519 0.000 3.008 85 Q HA 0.250 4.590 4.340 -0.000 0.000 0.307 85 Q C 0.602 176.496 176.000 -0.176 0.000 1.273 85 Q CA -0.338 55.329 55.803 -0.226 0.000 1.091 85 Q CB -0.023 28.715 28.738 -0.000 0.000 1.393 85 Q HN 0.251 nan 8.270 nan 0.000 0.521 86 F N 0.229 120.219 119.950 0.066 0.000 2.171 86 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 86 F C 2.483 178.304 175.800 0.035 0.000 1.090 86 F CA 0.862 58.902 58.000 0.065 0.000 1.293 86 F CB 0.150 39.188 39.000 0.063 0.000 1.013 86 F HN 0.385 nan 8.300 nan 0.000 0.486 87 Q N 0.989 120.890 119.800 0.168 0.000 2.096 87 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 87 Q C 1.987 177.991 176.000 0.007 0.000 0.982 87 Q CA 1.883 57.735 55.803 0.082 0.000 0.850 87 Q CB -0.446 28.320 28.738 0.046 0.000 0.901 87 Q HN 0.485 nan 8.270 nan 0.000 0.422 88 Q N -0.819 118.932 119.800 -0.083 0.000 2.119 88 Q HA -0.049 4.290 4.340 -0.000 0.000 0.201 88 Q C 2.052 177.926 176.000 -0.211 0.000 0.972 88 Q CA 1.229 56.887 55.803 -0.242 0.000 0.847 88 Q CB -0.252 28.152 28.738 -0.557 0.000 0.903 88 Q HN 0.491 nan 8.270 nan 0.000 0.433 89 A N 1.298 124.068 122.820 -0.084 0.000 1.933 89 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 89 A C 2.297 179.879 177.584 -0.003 0.000 1.175 89 A CA 1.511 53.522 52.037 -0.044 0.000 0.628 89 A CB -0.580 18.490 19.000 0.117 0.000 0.814 89 A HN 0.380 nan 8.150 nan 0.000 0.444 90 A N 0.081 122.986 122.820 0.141 0.000 1.929 90 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 90 A C 1.663 179.326 177.584 0.132 0.000 1.176 90 A CA 1.590 53.756 52.037 0.216 0.000 0.628 90 A CB -0.406 18.686 19.000 0.154 0.000 0.816 90 A HN 0.470 nan 8.150 nan 0.000 0.444 91 D N 0.025 120.453 120.400 0.046 0.000 2.219 91 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 91 D C 1.878 178.202 176.300 0.040 0.000 0.970 91 D CA 0.718 54.740 54.000 0.036 0.000 0.851 91 D CB -0.187 40.612 40.800 -0.001 0.000 0.943 91 D HN 0.439 nan 8.370 nan 0.000 0.488 92 L N -0.282 120.927 121.223 -0.023 0.000 2.095 92 L HA -0.151 4.189 4.340 -0.000 0.000 0.204 92 L C 2.337 179.189 176.870 -0.031 0.000 1.080 92 L CA 0.743 55.543 54.840 -0.066 0.000 0.759 92 L CB -0.279 41.672 42.059 -0.178 0.000 0.914 92 L HN -0.020 nan 8.230 nan 0.000 0.439 93 Y N -0.027 120.300 120.300 0.044 0.000 2.256 93 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 93 Y C 2.591 178.547 175.900 0.093 0.000 1.155 93 Y CA 0.879 59.017 58.100 0.063 0.000 1.203 93 Y CB -0.940 37.559 38.460 0.065 0.000 0.980 93 Y HN 0.161 nan 8.280 nan 0.000 0.530 94 A N -0.501 122.461 122.820 0.236 0.000 1.908 94 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 94 A C 2.442 180.136 177.584 0.182 0.000 1.181 94 A CA 2.204 54.362 52.037 0.201 0.000 0.627 94 A CB -1.169 17.914 19.000 0.137 0.000 0.818 94 A HN 0.248 nan 8.150 nan 0.000 0.445 95 V N -0.416 119.579 119.914 0.134 0.000 2.453 95 V HA -0.151 3.968 4.120 -0.000 0.000 0.247 95 V C 2.995 179.133 176.094 0.073 0.000 1.048 95 V CA 1.626 63.988 62.300 0.102 0.000 1.049 95 V CB -1.127 30.762 31.823 0.109 0.000 0.672 95 V HN 0.606 nan 8.190 nan 0.000 0.457 96 A N -0.747 122.127 122.820 0.090 0.000 2.019 96 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 96 A C 2.123 179.793 177.584 0.144 0.000 1.164 96 A CA 1.983 54.073 52.037 0.089 0.000 0.644 96 A CB -0.613 18.473 19.000 0.143 0.000 0.805 96 A HN 0.607 nan 8.150 nan 0.000 0.449 97 F N -0.042 119.913 119.950 0.009 0.000 2.317 97 F HA 0.217 4.744 4.527 -0.001 0.000 0.293 97 F C 2.416 178.171 175.800 -0.075 0.000 1.085 97 F CA 0.817 58.782 58.000 -0.058 0.000 1.390 97 F CB -0.014 38.940 39.000 -0.078 0.000 1.077 97 F HN 0.247 nan 8.300 nan 0.000 0.517 98 A N 1.112 123.782 122.820 -0.250 0.000 1.908 98 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 98 A C 2.016 179.464 177.584 -0.226 0.000 1.181 98 A CA 1.759 53.613 52.037 -0.305 0.000 0.627 98 A CB -1.212 17.723 19.000 -0.108 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.445 99 L N -0.255 120.902 121.223 -0.110 0.000 2.552 99 L HA 0.072 4.411 4.340 -0.000 0.000 0.227 99 L C 1.489 178.296 176.870 -0.106 0.000 1.146 99 L CA 0.040 54.834 54.840 -0.076 0.000 0.858 99 L CB -0.548 41.502 42.059 -0.015 0.000 0.969 99 L HN 0.398 nan 8.230 nan 0.000 0.451 100 G N 1.730 110.435 108.800 -0.157 0.000 2.394 100 G HA2 0.127 4.087 3.960 -0.000 0.000 0.298 100 G HA3 0.127 4.087 3.960 -0.000 0.000 0.298 100 G C 0.430 175.219 174.900 -0.185 0.000 1.087 100 G CA -0.522 44.509 45.100 -0.114 0.000 1.035 100 G HN 0.349 nan 8.290 nan 0.000 0.420 101 K N 2.645 122.987 120.400 -0.095 0.000 2.307 101 K HA -0.010 4.310 4.320 -0.000 0.000 0.219 101 K C -0.047 176.537 176.600 -0.026 0.000 1.220 101 K CA -0.442 55.801 56.287 -0.074 0.000 1.208 101 K CB -0.373 32.103 32.500 -0.039 0.000 1.270 101 K HN 0.335 nan 8.250 nan 0.000 0.225 102 N N 1.474 120.138 118.700 -0.060 0.000 2.740 102 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 102 N C -1.301 174.286 175.510 0.129 0.000 1.062 102 N CA 1.311 54.398 53.050 0.061 0.000 0.704 102 N CB -0.909 37.674 38.487 0.161 0.000 0.968 102 N HN 0.758 nan 8.380 nan 0.000 0.547 103 D N -0.508 119.940 120.400 0.080 0.000 2.280 103 D HA 0.252 4.892 4.640 -0.000 0.000 0.236 103 D C 0.293 176.622 176.300 0.049 0.000 1.082 103 D CA -0.314 53.759 54.000 0.121 0.000 0.834 103 D CB 0.299 41.161 40.800 0.104 0.000 1.100 103 D HN 0.202 nan 8.370 nan 0.000 0.486 104 Y N 1.808 122.150 120.300 0.069 0.000 2.458 104 Y HA 0.045 4.595 4.550 -0.000 0.000 0.256 104 Y C 2.269 178.101 175.900 -0.114 0.000 1.159 104 Y CA 0.023 58.063 58.100 -0.099 0.000 1.261 104 Y CB 0.566 38.974 38.460 -0.087 0.000 1.119 104 Y HN 0.361 nan 8.280 nan 0.000 0.524 105 T N 1.344 115.935 114.554 0.063 0.000 2.597 105 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 105 T C -0.496 174.193 174.700 -0.018 0.000 1.053 105 T CA 1.878 63.993 62.100 0.025 0.000 1.165 105 T CB -1.267 67.665 68.868 0.107 0.000 0.863 105 T HN 0.176 nan 8.240 nan 0.000 0.427 106 P HA -0.027 nan 4.420 nan 0.000 0.218 106 P C 1.517 178.676 177.300 -0.234 0.000 1.146 106 P CA 0.614 63.707 63.100 -0.011 0.000 0.813 106 P CB -0.191 31.616 31.700 0.179 0.000 0.778 107 V N -1.454 118.277 119.914 -0.305 0.000 2.488 107 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 107 V C 2.088 178.007 176.094 -0.291 0.000 1.046 107 V CA 1.228 63.316 62.300 -0.354 0.000 1.053 107 V CB -1.180 30.385 31.823 -0.429 0.000 0.679 107 V HN 0.043 nan 8.190 nan 0.000 0.458 108 F N 0.697 120.425 119.950 -0.370 0.000 2.102 108 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 108 F C 2.616 178.132 175.800 -0.473 0.000 1.105 108 F CA 2.066 59.835 58.000 -0.386 0.000 1.239 108 F CB -0.281 38.498 39.000 -0.367 0.000 0.991 108 F HN 0.261 nan 8.300 nan 0.000 0.474 109 H N -0.486 118.261 119.070 -0.538 0.000 2.389 109 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 109 H C 2.186 177.143 175.328 -0.618 0.000 1.081 109 H CA 1.799 57.414 56.048 -0.722 0.000 1.345 109 H CB -1.147 28.041 29.762 -0.956 0.000 1.393 109 H HN 0.267 nan 8.280 nan 0.000 0.520 110 T N 0.058 114.344 114.554 -0.447 0.000 2.946 110 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 110 T C 2.213 176.710 174.700 -0.337 0.000 1.104 110 T CA 0.986 62.947 62.100 -0.230 0.000 1.114 110 T CB -0.415 68.365 68.868 -0.146 0.000 0.867 110 T HN 0.546 nan 8.240 nan 0.000 0.513 111 G N 0.716 109.154 108.800 -0.603 0.000 2.396 111 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.214 111 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.214 111 G C 1.459 176.036 174.900 -0.539 0.000 1.166 111 G CA 0.167 44.715 45.100 -0.920 0.000 0.793 111 G HN 0.423 nan 8.290 nan 0.000 0.533 112 Q N -0.534 118.989 119.800 -0.462 0.000 2.135 112 Q HA -0.131 4.208 4.340 -0.000 0.000 0.204 112 Q C 2.735 178.640 176.000 -0.158 0.000 0.981 112 Q CA 1.525 57.197 55.803 -0.218 0.000 0.856 112 Q CB -0.294 28.305 28.738 -0.232 0.000 0.902 112 Q HN 0.526 nan 8.270 nan 0.000 0.425 113 C N 0.341 119.565 119.300 -0.128 0.000 2.462 113 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 113 C C 2.468 177.372 174.990 -0.145 0.000 1.253 113 C CA 0.383 59.353 59.018 -0.079 0.000 1.713 113 C CB -0.740 27.082 27.740 0.137 0.000 2.049 113 C HN 0.527 nan 8.230 nan 0.000 0.477 114 Q N 0.221 119.951 119.800 -0.118 0.000 2.368 114 Q HA -0.117 4.223 4.340 -0.000 0.000 0.210 114 Q C 2.021 177.965 176.000 -0.093 0.000 0.982 114 Q CA 1.037 56.782 55.803 -0.097 0.000 0.884 114 Q CB -0.460 28.207 28.738 -0.119 0.000 0.933 114 Q HN 0.551 nan 8.270 nan 0.000 0.460 115 L N 0.445 121.606 121.223 -0.103 0.000 2.068 115 L HA -0.081 4.258 4.340 -0.000 0.000 0.204 115 L C 2.147 178.946 176.870 -0.118 0.000 1.076 115 L CA 1.633 56.445 54.840 -0.046 0.000 0.753 115 L CB -0.322 41.772 42.059 0.059 0.000 0.910 115 L HN 0.080 nan 8.230 nan 0.000 0.439 116 R N -0.845 119.485 120.500 -0.284 0.000 2.235 116 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 116 R C 1.633 177.776 176.300 -0.262 0.000 1.059 116 R CA 0.530 56.381 56.100 -0.415 0.000 0.997 116 R CB -0.262 29.396 30.300 -1.069 0.000 0.884 116 R HN 0.325 nan 8.270 nan 0.000 0.462 117 L N 1.524 122.643 121.223 -0.173 0.000 2.645 117 L HA 0.066 4.406 4.340 -0.000 0.000 0.235 117 L C 0.045 176.902 176.870 -0.021 0.000 1.150 117 L CA 0.140 54.959 54.840 -0.035 0.000 0.911 117 L CB -0.280 41.781 42.059 0.004 0.000 1.077 117 L HN 0.098 nan 8.230 nan 0.000 0.438 118 K N 0.331 120.707 120.400 -0.039 0.000 3.177 118 K HA -0.217 4.103 4.320 -0.000 0.000 0.266 118 K C 0.285 176.882 176.600 -0.006 0.000 0.937 118 K CA 0.678 56.955 56.287 -0.016 0.000 0.702 118 K CB -1.560 30.938 32.500 -0.003 0.000 1.365 118 K HN 0.397 nan 8.250 nan 0.000 0.466 119 A N 0.595 123.408 122.820 -0.011 0.000 3.204 119 A HA 0.331 4.650 4.320 -0.000 0.000 0.327 119 A C -1.245 176.336 177.584 -0.004 0.000 0.998 119 A CA -0.907 51.126 52.037 -0.005 0.000 0.891 119 A CB 0.485 19.480 19.000 -0.008 0.000 1.061 119 A HN 0.041 nan 8.150 nan 0.000 0.478 120 P HA -0.122 nan 4.420 nan 0.000 0.228 120 P C 1.247 178.566 177.300 0.031 0.000 1.151 120 P CA 0.440 63.559 63.100 0.032 0.000 0.770 120 P CB 0.285 32.009 31.700 0.040 0.000 0.786 121 L N 0.349 121.581 121.223 0.016 0.000 2.072 121 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 121 L C 2.328 179.198 176.870 -0.002 0.000 1.079 121 L CA 1.826 56.675 54.840 0.014 0.000 0.752 121 L CB -1.187 40.879 42.059 0.011 0.000 0.906 121 L HN 0.040 nan 8.230 nan 0.000 0.436 122 K N -0.415 119.973 120.400 -0.019 0.000 2.097 122 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 122 K C 2.102 178.641 176.600 -0.102 0.000 1.049 122 K CA 1.276 57.535 56.287 -0.048 0.000 0.933 122 K CB -0.083 32.389 32.500 -0.046 0.000 0.717 122 K HN 0.247 nan 8.250 nan 0.000 0.442 123 A N 1.967 124.732 122.820 -0.093 0.000 1.873 123 A HA -0.189 4.130 4.320 -0.000 0.000 0.215 123 A C 2.083 179.591 177.584 -0.127 0.000 1.186 123 A CA 1.487 53.420 52.037 -0.173 0.000 0.616 123 A CB -0.352 18.642 19.000 -0.010 0.000 0.823 123 A HN 0.178 nan 8.150 nan 0.000 0.442 124 K N -0.382 120.056 120.400 0.064 0.000 2.063 124 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 124 K C 2.019 178.663 176.600 0.074 0.000 1.048 124 K CA 1.716 58.099 56.287 0.159 0.000 0.928 124 K CB -0.177 32.392 32.500 0.114 0.000 0.713 124 K HN 0.619 nan 8.250 nan 0.000 0.442 125 E N -0.143 120.054 120.200 -0.005 0.000 2.085 125 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 125 E C 2.116 178.676 176.600 -0.067 0.000 0.994 125 E CA 1.347 57.737 56.400 -0.018 0.000 0.801 125 E CB -0.046 29.641 29.700 -0.021 0.000 0.743 125 E HN 0.426 nan 8.360 nan 0.000 0.453 126 C N -0.054 119.121 119.300 -0.208 0.000 2.413 126 C HA -0.149 4.311 4.460 -0.000 0.000 0.276 126 C C 2.331 177.166 174.990 -0.259 0.000 1.236 126 C CA 0.653 59.480 59.018 -0.317 0.000 1.735 126 C CB -1.160 26.238 27.740 -0.571 0.000 2.031 126 C HN 0.399 nan 8.230 nan 0.000 0.474 127 F N 0.898 120.831 119.950 -0.027 0.000 2.113 127 F HA -0.122 4.405 4.527 -0.001 0.000 0.297 127 F C 2.497 178.304 175.800 0.011 0.000 1.103 127 F CA 1.514 59.522 58.000 0.015 0.000 1.248 127 F CB -0.670 38.354 39.000 0.040 0.000 0.999 127 F HN 0.261 nan 8.300 nan 0.000 0.475 128 E N 0.317 120.624 120.200 0.179 0.000 2.118 128 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 128 E C 2.064 178.694 176.600 0.050 0.000 0.992 128 E CA 1.094 57.551 56.400 0.095 0.000 0.804 128 E CB -0.273 29.470 29.700 0.072 0.000 0.741 128 E HN 0.237 nan 8.360 nan 0.000 0.458 129 L N 0.127 121.376 121.223 0.044 0.000 2.093 129 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 129 L C 2.151 178.999 176.870 -0.037 0.000 1.085 129 L CA 1.197 56.070 54.840 0.054 0.000 0.755 129 L CB -0.194 41.901 42.059 0.059 0.000 0.904 129 L HN -0.022 nan 8.230 nan 0.000 0.435 130 V N -0.353 119.538 119.914 -0.037 0.000 2.343 130 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 130 V C 2.438 178.444 176.094 -0.147 0.000 1.051 130 V CA 2.136 64.370 62.300 -0.111 0.000 1.036 130 V CB -0.441 31.414 31.823 0.055 0.000 0.654 130 V HN 0.395 nan 8.190 nan 0.000 0.451 131 I N -0.371 120.167 120.570 -0.054 0.000 2.361 131 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 131 I C 2.568 178.613 176.117 -0.120 0.000 1.133 131 I CA 1.716 62.979 61.300 -0.062 0.000 1.413 131 I CB -0.199 37.794 38.000 -0.012 0.000 1.073 131 I HN 0.398 nan 8.210 nan 0.000 0.424 132 Q N -0.320 119.387 119.800 -0.156 0.000 2.269 132 Q HA -0.133 4.206 4.340 -0.000 0.000 0.201 132 Q C 1.372 177.102 176.000 -0.451 0.000 0.946 132 Q CA 1.230 56.867 55.803 -0.277 0.000 0.877 132 Q CB 0.267 28.834 28.738 -0.285 0.000 0.963 132 Q HN 0.600 nan 8.270 nan 0.000 0.472 133 H N -1.638 117.234 119.070 -0.329 0.000 3.241 133 H HA 0.278 4.834 4.556 -0.000 0.000 0.260 133 H C -0.146 174.936 175.328 -0.410 0.000 1.084 133 H CA -0.000 55.816 56.048 -0.387 0.000 1.203 133 H CB 1.147 30.596 29.762 -0.520 0.000 1.524 133 H HN -0.033 nan 8.280 nan 0.000 0.521 134 S N 0.105 115.606 115.700 -0.333 0.000 2.601 134 S HA 0.107 4.576 4.470 -0.000 0.000 0.271 134 S C 0.772 175.350 174.600 -0.037 0.000 1.305 134 S CA -0.386 57.728 58.200 -0.142 0.000 1.022 134 S CB 0.550 63.688 63.200 -0.103 0.000 0.940 134 S HN 0.473 nan 8.310 nan 0.000 0.525 135 N N 1.258 119.977 118.700 0.031 0.000 2.184 135 N HA 0.131 4.871 4.740 -0.000 0.000 0.206 135 N C -0.944 174.576 175.510 0.017 0.000 1.151 135 N CA -0.156 52.908 53.050 0.024 0.000 0.878 135 N CB 0.376 38.891 38.487 0.047 0.000 1.014 135 N HN 0.510 nan 8.380 nan 0.000 0.512 136 D N 1.300 121.711 120.400 0.017 0.000 2.383 136 D HA -0.028 4.611 4.640 -0.000 0.000 0.245 136 D C 0.944 177.227 176.300 -0.029 0.000 1.263 136 D CA 0.219 54.218 54.000 -0.001 0.000 0.936 136 D CB 0.863 41.662 40.800 -0.002 0.000 1.053 136 D HN 0.090 nan 8.370 nan 0.000 0.507 137 E N 3.634 123.821 120.200 -0.022 0.000 2.118 137 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 137 E C 1.709 178.281 176.600 -0.046 0.000 0.992 137 E CA 1.298 57.679 56.400 -0.031 0.000 0.804 137 E CB 0.065 29.753 29.700 -0.020 0.000 0.741 137 E HN 0.485 nan 8.360 nan 0.000 0.458 138 K N -0.195 120.177 120.400 -0.046 0.000 2.097 138 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 138 K C 2.119 178.651 176.600 -0.112 0.000 1.050 138 K CA 1.245 57.496 56.287 -0.060 0.000 0.938 138 K CB -0.227 32.248 32.500 -0.041 0.000 0.718 138 K HN 0.252 nan 8.250 nan 0.000 0.442 139 L N 1.735 122.876 121.223 -0.136 0.000 2.072 139 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 139 L C 2.034 178.765 176.870 -0.232 0.000 1.079 139 L CA 1.660 56.349 54.840 -0.252 0.000 0.752 139 L CB -0.265 41.663 42.059 -0.217 0.000 0.906 139 L HN 0.055 nan 8.230 nan 0.000 0.436 140 K N -0.337 119.985 120.400 -0.129 0.000 2.103 140 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 140 K C 2.075 178.629 176.600 -0.076 0.000 1.048 140 K CA 1.905 58.139 56.287 -0.088 0.000 0.930 140 K CB -0.296 32.165 32.500 -0.065 0.000 0.716 140 K HN 0.405 nan 8.250 nan 0.000 0.444 141 I N 1.134 121.656 120.570 -0.080 0.000 2.179 141 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 141 I C 2.184 178.266 176.117 -0.059 0.000 1.088 141 I CA 1.374 62.638 61.300 -0.059 0.000 1.357 141 I CB -0.223 37.747 38.000 -0.051 0.000 1.051 141 I HN 0.149 nan 8.210 nan 0.000 0.409 142 K N 0.949 121.276 120.400 -0.121 0.000 2.032 142 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 142 K C 2.278 178.898 176.600 0.033 0.000 1.048 142 K CA 1.717 57.946 56.287 -0.096 0.000 0.927 142 K CB -0.335 31.926 32.500 -0.399 0.000 0.712 142 K HN 0.315 nan 8.250 nan 0.000 0.441 143 A N 1.198 123.993 122.820 -0.042 0.000 1.902 143 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 143 A C 2.168 179.783 177.584 0.053 0.000 1.181 143 A CA 1.756 53.891 52.037 0.163 0.000 0.623 143 A CB -0.494 18.633 19.000 0.212 0.000 0.818 143 A HN 0.279 nan 8.150 nan 0.000 0.443 144 Q N 0.185 119.997 119.800 0.021 0.000 2.046 144 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 144 Q C 2.199 178.187 176.000 -0.019 0.000 0.975 144 Q CA 2.249 58.053 55.803 0.001 0.000 0.836 144 Q CB -0.571 28.162 28.738 -0.009 0.000 0.896 144 Q HN 0.509 nan 8.270 nan 0.000 0.428 145 S N -0.500 115.193 115.700 -0.010 0.000 2.402 145 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 145 S C 1.563 176.118 174.600 -0.075 0.000 1.030 145 S CA 1.318 59.501 58.200 -0.029 0.000 1.003 145 S CB -0.505 62.689 63.200 -0.010 0.000 0.813 145 S HN 0.458 nan 8.310 nan 0.000 0.477 146 Y N 1.420 121.571 120.300 -0.248 0.000 2.200 146 Y HA -0.007 4.542 4.550 -0.001 0.000 0.290 146 Y C 2.117 177.784 175.900 -0.388 0.000 1.137 146 Y CA 0.908 58.748 58.100 -0.433 0.000 1.163 146 Y CB -0.396 37.473 38.460 -0.986 0.000 0.988 146 Y HN 0.153 nan 8.280 nan 0.000 0.518 147 L N -0.358 120.759 121.223 -0.177 0.000 2.012 147 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 147 L C 1.949 178.792 176.870 -0.046 0.000 1.073 147 L CA 1.578 56.383 54.840 -0.060 0.000 0.748 147 L CB -0.479 41.586 42.059 0.009 0.000 0.891 147 L HN 0.212 nan 8.230 nan 0.000 0.431 148 D N -0.200 120.165 120.400 -0.058 0.000 2.144 148 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 148 D C 2.120 178.377 176.300 -0.071 0.000 0.978 148 D CA 1.445 55.414 54.000 -0.052 0.000 0.833 148 D CB 0.018 40.789 40.800 -0.049 0.000 0.961 148 D HN 0.340 nan 8.370 nan 0.000 0.470 149 A N 0.261 123.011 122.820 -0.116 0.000 2.119 149 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 149 A C 2.253 179.770 177.584 -0.111 0.000 1.152 149 A CA 0.282 52.235 52.037 -0.140 0.000 0.708 149 A CB -0.344 18.512 19.000 -0.241 0.000 0.805 149 A HN 0.153 nan 8.150 nan 0.000 0.460 150 I N 0.071 120.592 120.570 -0.081 0.000 2.193 150 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 150 I C 2.772 178.879 176.117 -0.017 0.000 1.084 150 I CA 1.781 63.063 61.300 -0.030 0.000 1.365 150 I CB -0.613 37.400 38.000 0.021 0.000 1.064 150 I HN 0.573 nan 8.210 nan 0.000 0.410 151 Q N 0.288 120.080 119.800 -0.013 0.000 2.297 151 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 151 Q C 0.050 176.039 176.000 -0.018 0.000 0.962 151 Q CA 0.907 56.705 55.803 -0.009 0.000 0.879 151 Q CB -0.429 28.308 28.738 -0.003 0.000 0.947 151 Q HN 0.266 nan 8.270 nan 0.000 0.462 152 D N 1.605 121.986 120.400 -0.031 0.000 2.367 152 D HA 0.166 4.806 4.640 -0.000 0.000 0.255 152 D C -0.591 175.688 176.300 -0.034 0.000 1.300 152 D CA -0.027 53.953 54.000 -0.034 0.000 0.959 152 D CB 0.128 40.901 40.800 -0.045 0.000 1.064 152 D HN 0.131 nan 8.370 nan 0.000 0.509 153 I N 1.507 122.062 120.570 -0.024 0.000 8.032 153 I HA -0.335 3.834 4.170 -0.000 0.000 0.126 153 I C 0.324 176.431 176.117 -0.018 0.000 1.845 153 I CA 0.209 61.497 61.300 -0.020 0.000 2.048 153 I CB -0.632 37.354 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 -0.010 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 154 K CB 0.000 32.500 32.500 0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543