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 3cxh_1_R DATA FIRST_RESID 3 DATA SEQUENCE QSFTSIARIG DYILKSPVLS KLCVPVANQF INLAGYKKLG LKFDDLIAEE DATA SEQUENCE NPIMQTALRR LPEDESYARA YRIIRAHQTE LTHHLLPRNE WIKAQEDVPY DATA SEQUENCE LLPYILEAEA AAKEKDELDN IEVSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.907 176.000 -0.155 0.000 1.003 3 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 3 Q CB 0.000 28.660 28.738 -0.129 0.000 1.108 4 S N 1.903 117.547 115.700 -0.094 0.000 2.580 4 S HA 0.328 4.802 4.470 0.007 0.000 0.274 4 S C 0.595 175.149 174.600 -0.075 0.000 1.329 4 S CA -0.396 57.778 58.200 -0.044 0.000 1.036 4 S CB 0.326 63.538 63.200 0.020 0.000 0.919 4 S HN 0.556 nan 8.310 nan 0.000 0.515 5 F N 1.327 121.285 119.950 0.014 0.000 2.293 5 F HA -0.019 4.512 4.527 0.007 0.000 0.300 5 F C 2.765 178.569 175.800 0.008 0.000 1.086 5 F CA 1.345 59.356 58.000 0.017 0.000 1.375 5 F CB -0.856 38.157 39.000 0.022 0.000 1.045 5 F HN 0.625 nan 8.300 nan 0.000 0.516 6 T N -1.440 113.213 114.554 0.165 0.000 2.708 6 T HA -0.235 4.119 4.350 0.007 0.000 0.266 6 T C 2.284 177.014 174.700 0.050 0.000 1.037 6 T CA 1.651 63.805 62.100 0.090 0.000 1.146 6 T CB -0.555 68.349 68.868 0.060 0.000 0.865 6 T HN 0.275 nan 8.240 nan 0.000 0.435 7 S N 0.675 116.387 115.700 0.021 0.000 2.356 7 S HA -0.050 4.424 4.470 0.007 0.000 0.223 7 S C 2.077 176.667 174.600 -0.016 0.000 1.032 7 S CA 0.882 59.076 58.200 -0.011 0.000 1.005 7 S CB -0.538 62.642 63.200 -0.034 0.000 0.867 7 S HN 0.466 nan 8.310 nan 0.000 0.449 8 I N 1.727 122.281 120.570 -0.026 0.000 2.179 8 I HA -0.167 4.007 4.170 0.007 0.000 0.242 8 I C 2.882 179.012 176.117 0.022 0.000 1.088 8 I CA 1.222 62.504 61.300 -0.030 0.000 1.357 8 I CB -0.600 37.354 38.000 -0.077 0.000 1.051 8 I HN 0.400 nan 8.210 nan 0.000 0.409 9 A N 0.737 123.596 122.820 0.065 0.000 1.902 9 A HA -0.256 4.068 4.320 0.007 0.000 0.217 9 A C 2.458 180.073 177.584 0.051 0.000 1.181 9 A CA 1.856 53.934 52.037 0.069 0.000 0.623 9 A CB -0.708 18.343 19.000 0.085 0.000 0.818 9 A HN 0.365 nan 8.150 nan 0.000 0.443 10 R N -0.183 120.340 120.500 0.039 0.000 2.096 10 R HA -0.148 4.197 4.340 0.007 0.000 0.240 10 R C 1.967 178.294 176.300 0.046 0.000 1.139 10 R CA 2.119 58.239 56.100 0.033 0.000 0.952 10 R CB -0.439 29.863 30.300 0.005 0.000 0.854 10 R HN 0.562 nan 8.270 nan 0.000 0.436 11 I N -0.087 120.495 120.570 0.020 0.000 2.252 11 I HA -0.134 4.040 4.170 0.007 0.000 0.245 11 I C 2.520 178.692 176.117 0.093 0.000 1.102 11 I CA 1.329 62.647 61.300 0.031 0.000 1.385 11 I CB -0.602 37.390 38.000 -0.013 0.000 1.064 11 I HN 0.414 nan 8.210 nan 0.000 0.414 12 G N 0.532 109.365 108.800 0.055 0.000 2.418 12 G HA2 -0.223 3.741 3.960 0.007 0.000 0.217 12 G HA3 -0.223 3.741 3.960 0.007 0.000 0.217 12 G C 1.268 176.203 174.900 0.060 0.000 1.158 12 G CA 0.817 45.945 45.100 0.046 0.000 0.771 12 G HN 0.266 nan 8.290 nan 0.000 0.545 13 D N -0.373 120.070 120.400 0.071 0.000 2.097 13 D HA -0.140 4.504 4.640 0.007 0.000 0.195 13 D C 1.948 178.294 176.300 0.076 0.000 0.989 13 D CA 0.912 54.949 54.000 0.062 0.000 0.827 13 D CB -0.471 40.366 40.800 0.062 0.000 0.966 13 D HN 0.373 nan 8.370 nan 0.000 0.456 14 Y N 1.447 121.743 120.300 -0.008 0.000 2.114 14 Y HA -0.233 4.322 4.550 0.007 0.000 0.282 14 Y C 2.215 178.109 175.900 -0.011 0.000 1.165 14 Y CA 1.484 59.579 58.100 -0.009 0.000 1.148 14 Y CB -0.381 38.072 38.460 -0.011 0.000 0.972 14 Y HN -0.066 nan 8.280 nan 0.000 0.504 15 I N -1.014 119.574 120.570 0.029 0.000 2.286 15 I HA -0.259 3.916 4.170 0.007 0.000 0.245 15 I C 2.040 178.104 176.117 -0.089 0.000 1.104 15 I CA 0.728 61.993 61.300 -0.057 0.000 1.397 15 I CB -0.363 37.658 38.000 0.035 0.000 1.072 15 I HN 0.228 nan 8.210 nan 0.000 0.417 16 L N 0.728 121.925 121.223 -0.043 0.000 2.265 16 L HA -0.156 4.188 4.340 0.007 0.000 0.215 16 L C 2.231 179.066 176.870 -0.057 0.000 1.117 16 L CA 1.752 56.570 54.840 -0.037 0.000 0.782 16 L CB -0.720 41.333 42.059 -0.010 0.000 0.914 16 L HN 0.135 nan 8.230 nan 0.000 0.441 17 K N -1.737 118.610 120.400 -0.088 0.000 2.262 17 K HA 0.077 4.401 4.320 0.007 0.000 0.200 17 K C 0.874 177.396 176.600 -0.130 0.000 1.049 17 K CA 0.180 56.411 56.287 -0.093 0.000 0.979 17 K CB 0.217 32.666 32.500 -0.085 0.000 0.773 17 K HN 0.171 nan 8.250 nan 0.000 0.474 18 S N 1.930 117.511 115.700 -0.199 0.000 2.422 18 S HA 0.140 4.614 4.470 0.007 0.000 0.283 18 S C -2.050 172.477 174.600 -0.121 0.000 1.163 18 S CA -1.730 56.349 58.200 -0.201 0.000 1.054 18 S CB 0.959 63.965 63.200 -0.322 0.000 0.967 18 S HN -0.104 nan 8.310 nan 0.000 0.499 19 P HA -0.139 nan 4.420 nan 0.000 0.216 19 P C 1.501 178.771 177.300 -0.051 0.000 1.153 19 P CA 0.825 63.892 63.100 -0.056 0.000 0.858 19 P CB 0.034 31.707 31.700 -0.044 0.000 0.789 20 V N -0.393 119.488 119.914 -0.056 0.000 2.237 20 V HA -0.219 3.905 4.120 0.007 0.000 0.245 20 V C 2.428 178.497 176.094 -0.042 0.000 1.046 20 V CA 1.678 63.952 62.300 -0.043 0.000 1.007 20 V CB -1.350 30.449 31.823 -0.039 0.000 0.638 20 V HN 0.046 nan 8.190 nan 0.000 0.445 21 L N 0.121 121.308 121.223 -0.060 0.000 2.056 21 L HA -0.106 4.239 4.340 0.007 0.000 0.207 21 L C 2.717 179.562 176.870 -0.041 0.000 1.078 21 L CA 2.273 57.085 54.840 -0.047 0.000 0.749 21 L CB -1.719 40.303 42.059 -0.063 0.000 0.901 21 L HN 0.477 nan 8.230 nan 0.000 0.433 22 S N -0.338 115.331 115.700 -0.052 0.000 2.383 22 S HA -0.183 4.291 4.470 0.007 0.000 0.229 22 S C 1.897 176.482 174.600 -0.024 0.000 1.030 22 S CA 1.193 59.370 58.200 -0.038 0.000 1.002 22 S CB 0.039 63.214 63.200 -0.043 0.000 0.829 22 S HN 0.392 nan 8.310 nan 0.000 0.467 23 K N 0.127 120.513 120.400 -0.023 0.000 2.288 23 K HA 0.029 4.353 4.320 0.007 0.000 0.201 23 K C 1.928 178.521 176.600 -0.011 0.000 1.048 23 K CA 0.667 56.946 56.287 -0.015 0.000 0.956 23 K CB -0.225 32.266 32.500 -0.015 0.000 0.746 23 K HN 0.347 nan 8.250 nan 0.000 0.461 24 L N 0.405 121.620 121.223 -0.014 0.000 2.145 24 L HA -0.029 4.315 4.340 0.007 0.000 0.201 24 L C 2.048 178.912 176.870 -0.010 0.000 1.075 24 L CA 1.512 56.346 54.840 -0.010 0.000 0.773 24 L CB -0.291 41.761 42.059 -0.011 0.000 0.936 24 L HN 0.058 nan 8.230 nan 0.000 0.451 25 C N -1.893 117.398 119.300 -0.014 0.000 2.544 25 C HA 0.031 4.496 4.460 0.007 0.000 0.280 25 C C 2.638 177.621 174.990 -0.012 0.000 1.295 25 C CA 0.479 59.486 59.018 -0.017 0.000 1.702 25 C CB -0.533 27.194 27.740 -0.022 0.000 2.090 25 C HN 0.409 nan 8.230 nan 0.000 0.493 26 V N 2.456 122.365 119.914 -0.008 0.000 2.313 26 V HA -0.223 3.901 4.120 0.007 0.000 0.253 26 V C -0.259 175.843 176.094 0.013 0.000 1.070 26 V CA 2.572 64.873 62.300 0.001 0.000 1.057 26 V CB -2.036 29.788 31.823 0.001 0.000 0.653 26 V HN 0.414 nan 8.190 nan 0.000 0.450 27 P HA -0.093 nan 4.420 nan 0.000 0.215 27 P C 1.927 179.246 177.300 0.031 0.000 1.153 27 P CA 1.259 64.371 63.100 0.020 0.000 0.853 27 P CB -0.098 31.610 31.700 0.014 0.000 0.788 28 V N 0.052 119.981 119.914 0.024 0.000 2.407 28 V HA -0.245 3.879 4.120 0.007 0.000 0.248 28 V C 2.428 178.561 176.094 0.065 0.000 1.055 28 V CA 2.216 64.537 62.300 0.035 0.000 1.049 28 V CB -1.762 30.064 31.823 0.006 0.000 0.662 28 V HN 0.104 nan 8.190 nan 0.000 0.455 29 A N 0.309 123.155 122.820 0.043 0.000 1.898 29 A HA -0.225 4.099 4.320 0.007 0.000 0.216 29 A C 2.052 179.719 177.584 0.137 0.000 1.181 29 A CA 2.047 54.129 52.037 0.075 0.000 0.620 29 A CB -0.782 18.229 19.000 0.017 0.000 0.819 29 A HN 0.667 nan 8.150 nan 0.000 0.442 30 N N -0.841 117.909 118.700 0.083 0.000 2.120 30 N HA -0.222 4.522 4.740 0.007 0.000 0.188 30 N C 2.006 177.558 175.510 0.071 0.000 1.024 30 N CA 1.456 54.547 53.050 0.069 0.000 0.852 30 N CB -0.151 38.363 38.487 0.045 0.000 1.003 30 N HN 0.548 nan 8.380 nan 0.000 0.424 31 Q N 0.755 120.603 119.800 0.081 0.000 2.050 31 Q HA -0.137 4.208 4.340 0.007 0.000 0.202 31 Q C 1.704 177.760 176.000 0.094 0.000 0.980 31 Q CA 1.456 57.302 55.803 0.071 0.000 0.840 31 Q CB -0.468 28.314 28.738 0.074 0.000 0.898 31 Q HN 0.452 nan 8.270 nan 0.000 0.424 32 F N -0.100 119.846 119.950 -0.006 0.000 2.095 32 F HA -0.190 4.342 4.527 0.008 0.000 0.298 32 F C 1.803 177.605 175.800 0.004 0.000 1.104 32 F CA 1.636 59.637 58.000 0.001 0.000 1.232 32 F CB -0.146 38.857 39.000 0.005 0.000 0.987 32 F HN 0.123 nan 8.300 nan 0.000 0.475 33 I N 0.404 121.006 120.570 0.052 0.000 2.361 33 I HA -0.321 3.853 4.170 0.007 0.000 0.251 33 I C 1.884 177.858 176.117 -0.237 0.000 1.133 33 I CA 1.036 62.295 61.300 -0.068 0.000 1.413 33 I CB -0.552 37.491 38.000 0.072 0.000 1.073 33 I HN 0.249 nan 8.210 nan 0.000 0.424 34 N N 0.655 119.262 118.700 -0.155 0.000 2.216 34 N HA -0.061 4.683 4.740 0.007 0.000 0.183 34 N C 1.943 177.328 175.510 -0.209 0.000 1.017 34 N CA 1.112 54.056 53.050 -0.177 0.000 0.861 34 N CB -0.131 38.308 38.487 -0.079 0.000 0.986 34 N HN 0.336 nan 8.380 nan 0.000 0.428 35 L N 0.762 121.873 121.223 -0.187 0.000 2.156 35 L HA -0.019 4.325 4.340 0.007 0.000 0.208 35 L C 2.376 179.096 176.870 -0.250 0.000 1.095 35 L CA 0.536 55.266 54.840 -0.183 0.000 0.770 35 L CB -0.384 41.594 42.059 -0.135 0.000 0.914 35 L HN 0.081 nan 8.230 nan 0.000 0.439 36 A N -0.020 122.587 122.820 -0.354 0.000 1.908 36 A HA -0.137 4.187 4.320 0.007 0.000 0.218 36 A C 2.005 179.461 177.584 -0.213 0.000 1.181 36 A CA 1.688 53.544 52.037 -0.302 0.000 0.627 36 A CB -0.930 17.929 19.000 -0.235 0.000 0.818 36 A HN 0.557 nan 8.150 nan 0.000 0.445 37 G N -2.100 106.499 108.800 -0.335 0.000 2.162 37 G HA2 -0.421 3.543 3.960 0.007 0.000 0.260 37 G HA3 -0.421 3.543 3.960 0.007 0.000 0.260 37 G C 0.710 175.413 174.900 -0.329 0.000 0.976 37 G CA 1.200 46.089 45.100 -0.353 0.000 0.655 37 G HN 1.355 nan 8.290 nan 0.000 0.533 38 Y N -0.137 120.066 120.300 -0.161 0.000 2.333 38 Y HA 0.210 4.765 4.550 0.008 0.000 0.290 38 Y C 2.395 178.202 175.900 -0.155 0.000 1.144 38 Y CA 1.425 59.446 58.100 -0.132 0.000 1.228 38 Y CB -0.496 37.929 38.460 -0.059 0.000 0.985 38 Y HN 0.255 nan 8.280 nan 0.000 0.542 39 K N 0.924 121.061 120.400 -0.439 0.000 2.209 39 K HA -0.105 4.220 4.320 0.007 0.000 0.204 39 K C 1.766 178.124 176.600 -0.403 0.000 1.048 39 K CA 1.498 57.624 56.287 -0.268 0.000 0.940 39 K CB -0.129 32.196 32.500 -0.292 0.000 0.729 39 K HN 0.407 nan 8.250 nan 0.000 0.451 40 K N 0.177 120.136 120.400 -0.734 0.000 2.365 40 K HA -0.068 4.256 4.320 0.007 0.000 0.199 40 K C 1.252 177.555 176.600 -0.496 0.000 1.045 40 K CA 0.543 56.098 56.287 -1.220 0.000 0.962 40 K CB 0.143 31.921 32.500 -1.204 0.000 0.759 40 K HN -0.015 nan 8.250 nan 0.000 0.469 41 L N -0.494 120.575 121.223 -0.256 0.000 2.567 41 L HA 0.169 4.513 4.340 0.007 0.000 0.225 41 L C 1.043 177.880 176.870 -0.054 0.000 1.119 41 L CA 0.865 55.639 54.840 -0.110 0.000 0.871 41 L CB 0.170 42.175 42.059 -0.089 0.000 1.036 41 L HN 0.393 nan 8.230 nan 0.000 0.459 42 G N -0.442 108.341 108.800 -0.028 0.000 2.132 42 G HA2 -0.234 3.730 3.960 0.007 0.000 0.234 42 G HA3 -0.234 3.730 3.960 0.007 0.000 0.234 42 G C 0.147 175.067 174.900 0.034 0.000 0.989 42 G CA 0.233 45.353 45.100 0.033 0.000 0.676 42 G HN 0.249 nan 8.290 nan 0.000 0.522 43 L N -0.334 120.928 121.223 0.064 0.000 2.344 43 L HA 0.642 4.987 4.340 0.007 0.000 0.272 43 L C 0.706 177.704 176.870 0.214 0.000 1.035 43 L CA -1.029 53.861 54.840 0.084 0.000 0.807 43 L CB 1.396 43.475 42.059 0.033 0.000 1.237 43 L HN -0.021 nan 8.230 nan 0.000 0.442 44 K N 0.404 120.894 120.400 0.151 0.000 2.095 44 K HA 0.221 4.546 4.320 0.007 0.000 0.252 44 K C 0.507 177.142 176.600 0.059 0.000 0.977 44 K CA -0.642 55.785 56.287 0.234 0.000 0.900 44 K CB 1.471 34.112 32.500 0.234 0.000 1.060 44 K HN 0.363 nan 8.250 nan 0.000 0.449 45 F N 2.192 122.103 119.950 -0.064 0.000 2.091 45 F HA -0.264 4.267 4.527 0.006 0.000 0.299 45 F C 1.305 177.012 175.800 -0.154 0.000 1.103 45 F CA 1.977 59.752 58.000 -0.374 0.000 1.228 45 F CB 0.010 38.904 39.000 -0.176 0.000 0.984 45 F HN 0.624 nan 8.300 nan 0.000 0.477 46 D N 0.344 120.683 120.400 -0.102 0.000 2.311 46 D HA -0.163 4.481 4.640 0.007 0.000 0.212 46 D C 1.666 177.829 176.300 -0.229 0.000 0.972 46 D CA 1.304 55.162 54.000 -0.236 0.000 0.887 46 D CB -0.475 40.123 40.800 -0.336 0.000 0.915 46 D HN 0.406 nan 8.370 nan 0.000 0.497 47 D N -0.573 119.760 120.400 -0.112 0.000 2.312 47 D HA -0.054 4.590 4.640 0.007 0.000 0.211 47 D C 1.691 177.864 176.300 -0.212 0.000 0.964 47 D CA 0.196 54.151 54.000 -0.076 0.000 0.877 47 D CB 0.111 40.891 40.800 -0.032 0.000 0.924 47 D HN 0.178 nan 8.370 nan 0.000 0.515 48 L N 0.565 121.535 121.223 -0.421 0.000 2.492 48 L HA 0.133 4.477 4.340 0.007 0.000 0.223 48 L C 0.708 177.371 176.870 -0.345 0.000 1.132 48 L CA 0.164 54.749 54.840 -0.426 0.000 0.850 48 L CB -0.366 41.310 42.059 -0.638 0.000 0.966 48 L HN -0.044 nan 8.230 nan 0.000 0.454 49 I N 0.799 121.162 120.570 -0.345 0.000 2.668 49 I HA 0.015 4.189 4.170 0.007 0.000 0.285 49 I C 1.005 177.086 176.117 -0.061 0.000 1.168 49 I CA -0.234 60.981 61.300 -0.142 0.000 1.424 49 I CB 0.244 38.220 38.000 -0.039 0.000 1.377 49 I HN 0.071 nan 8.210 nan 0.000 0.560 50 A N 6.186 128.996 122.820 -0.018 0.000 2.548 50 A HA 0.027 4.351 4.320 0.007 0.000 0.247 50 A C 1.200 178.791 177.584 0.011 0.000 1.067 50 A CA -0.098 51.937 52.037 -0.003 0.000 0.757 50 A CB -0.091 18.913 19.000 0.008 0.000 0.996 50 A HN 0.924 nan 8.150 nan 0.000 0.504 51 E N 1.632 121.832 120.200 0.001 0.000 2.472 51 E HA 0.031 4.385 4.350 0.007 0.000 0.196 51 E C -0.374 176.230 176.600 0.007 0.000 1.033 51 E CA 0.184 56.585 56.400 0.002 0.000 0.886 51 E CB 0.000 29.695 29.700 -0.008 0.000 0.944 51 E HN 0.663 nan 8.360 nan 0.000 0.492 52 E N 3.215 123.420 120.200 0.008 0.000 2.222 52 E HA 0.104 4.458 4.350 0.007 0.000 0.312 52 E C -0.708 175.899 176.600 0.011 0.000 1.263 52 E CA -0.038 56.367 56.400 0.008 0.000 1.356 52 E CB -0.560 29.144 29.700 0.006 0.000 1.180 52 E HN 0.360 nan 8.360 nan 0.000 0.494 53 N N -0.890 117.818 118.700 0.014 0.000 2.636 53 N HA 0.146 4.890 4.740 0.007 0.000 0.261 53 N C -2.515 173.005 175.510 0.016 0.000 1.195 53 N CA -1.455 51.605 53.050 0.018 0.000 0.902 53 N CB 1.826 40.329 38.487 0.027 0.000 1.627 53 N HN -0.227 nan 8.380 nan 0.000 0.491 54 P HA -0.136 nan 4.420 nan 0.000 0.216 54 P C 1.632 178.941 177.300 0.015 0.000 1.153 54 P CA 0.927 64.035 63.100 0.013 0.000 0.858 54 P CB 0.306 32.014 31.700 0.012 0.000 0.789 55 I N -0.944 119.642 120.570 0.026 0.000 2.163 55 I HA -0.198 3.977 4.170 0.007 0.000 0.243 55 I C 2.513 178.640 176.117 0.016 0.000 1.085 55 I CA 1.517 62.835 61.300 0.031 0.000 1.347 55 I CB -1.316 36.719 38.000 0.057 0.000 1.044 55 I HN -0.014 nan 8.210 nan 0.000 0.408 56 M N -0.166 119.445 119.600 0.017 0.000 2.175 56 M HA -0.154 4.330 4.480 0.007 0.000 0.264 56 M C 2.184 178.472 176.300 -0.020 0.000 1.063 56 M CA 1.363 56.658 55.300 -0.007 0.000 1.119 56 M CB -0.909 31.693 32.600 0.004 0.000 1.377 56 M HN 0.270 nan 8.290 nan 0.000 0.415 57 Q N -0.604 119.190 119.800 -0.010 0.000 2.119 57 Q HA -0.083 4.262 4.340 0.007 0.000 0.201 57 Q C 2.050 178.036 176.000 -0.023 0.000 0.972 57 Q CA 1.674 57.467 55.803 -0.016 0.000 0.847 57 Q CB -0.918 27.816 28.738 -0.008 0.000 0.903 57 Q HN 0.472 nan 8.270 nan 0.000 0.433 58 T N 1.441 115.987 114.554 -0.013 0.000 2.674 58 T HA -0.124 4.230 4.350 0.007 0.000 0.265 58 T C 1.864 176.549 174.700 -0.025 0.000 1.039 58 T CA 1.601 63.695 62.100 -0.011 0.000 1.150 58 T CB -0.311 68.561 68.868 0.006 0.000 0.864 58 T HN 0.421 nan 8.240 nan 0.000 0.427 59 A N 1.301 124.107 122.820 -0.024 0.000 1.865 59 A HA -0.027 4.297 4.320 0.007 0.000 0.217 59 A C 2.297 179.797 177.584 -0.140 0.000 1.191 59 A CA 1.383 53.395 52.037 -0.041 0.000 0.623 59 A CB -0.987 17.992 19.000 -0.035 0.000 0.826 59 A HN 0.483 nan 8.150 nan 0.000 0.444 60 L N -1.306 119.852 121.223 -0.109 0.000 2.191 60 L HA -0.143 4.202 4.340 0.007 0.000 0.212 60 L C 2.811 179.602 176.870 -0.130 0.000 1.103 60 L CA 1.060 55.830 54.840 -0.118 0.000 0.769 60 L CB -0.399 41.619 42.059 -0.067 0.000 0.908 60 L HN 0.392 nan 8.230 nan 0.000 0.438 61 R N 0.104 120.541 120.500 -0.105 0.000 2.073 61 R HA -0.103 4.241 4.340 0.007 0.000 0.229 61 R C 2.349 178.571 176.300 -0.131 0.000 1.120 61 R CA 1.194 57.238 56.100 -0.092 0.000 0.967 61 R CB 0.022 30.288 30.300 -0.055 0.000 0.862 61 R HN 0.182 nan 8.270 nan 0.000 0.436 62 R N 0.197 120.600 120.500 -0.162 0.000 2.189 62 R HA -0.012 4.332 4.340 0.007 0.000 0.218 62 R C 0.348 176.383 176.300 -0.441 0.000 1.074 62 R CA 0.075 56.056 56.100 -0.199 0.000 0.991 62 R CB -0.230 30.031 30.300 -0.066 0.000 0.883 62 R HN 0.007 nan 8.270 nan 0.000 0.457 63 L N 2.945 123.822 121.223 -0.578 0.000 2.559 63 L HA 0.086 4.430 4.340 0.007 0.000 0.274 63 L C -2.112 174.563 176.870 -0.325 0.000 1.205 63 L CA -1.669 52.794 54.840 -0.628 0.000 0.907 63 L CB 0.117 41.953 42.059 -0.371 0.000 1.153 63 L HN -0.018 nan 8.230 nan 0.000 0.490 64 P HA -0.022 nan 4.420 nan 0.000 0.266 64 P C 0.411 177.596 177.300 -0.191 0.000 1.195 64 P CA 0.016 63.036 63.100 -0.133 0.000 0.768 64 P CB 0.563 32.240 31.700 -0.038 0.000 0.838 65 E N 1.452 121.517 120.200 -0.225 0.000 2.113 65 E HA -0.275 4.079 4.350 0.007 0.000 0.210 65 E C 1.252 177.522 176.600 -0.550 0.000 1.040 65 E CA 1.948 58.094 56.400 -0.424 0.000 0.847 65 E CB -0.091 29.449 29.700 -0.268 0.000 0.755 65 E HN 0.553 nan 8.360 nan 0.000 0.459 66 D N 0.045 120.319 120.400 -0.209 0.000 2.117 66 D HA -0.149 4.496 4.640 0.007 0.000 0.197 66 D C 1.761 178.025 176.300 -0.060 0.000 0.987 66 D CA 1.044 55.013 54.000 -0.051 0.000 0.829 66 D CB -0.213 40.598 40.800 0.018 0.000 0.961 66 D HN 0.352 nan 8.370 nan 0.000 0.460 67 E N 0.581 120.722 120.200 -0.098 0.000 2.152 67 E HA -0.080 4.274 4.350 0.007 0.000 0.192 67 E C 2.046 178.575 176.600 -0.118 0.000 0.983 67 E CA 0.413 56.752 56.400 -0.103 0.000 0.818 67 E CB 0.010 29.668 29.700 -0.069 0.000 0.758 67 E HN 0.028 nan 8.360 nan 0.000 0.467 68 S N 0.036 115.631 115.700 -0.175 0.000 2.382 68 S HA -0.157 4.317 4.470 0.007 0.000 0.228 68 S C 1.813 176.371 174.600 -0.070 0.000 1.027 68 S CA 1.031 59.132 58.200 -0.166 0.000 0.991 68 S CB -0.242 62.785 63.200 -0.289 0.000 0.823 68 S HN 0.373 nan 8.310 nan 0.000 0.469 69 Y N 1.040 121.337 120.300 -0.005 0.000 2.314 69 Y HA 0.022 4.576 4.550 0.007 0.000 0.293 69 Y C 2.773 178.691 175.900 0.030 0.000 1.129 69 Y CA 0.362 58.468 58.100 0.010 0.000 1.201 69 Y CB -0.323 38.136 38.460 -0.002 0.000 0.999 69 Y HN 0.403 nan 8.280 nan 0.000 0.541 70 A N 0.512 123.418 122.820 0.144 0.000 1.898 70 A HA -0.194 4.130 4.320 0.007 0.000 0.216 70 A C 2.185 179.814 177.584 0.075 0.000 1.181 70 A CA 1.492 53.585 52.037 0.094 0.000 0.620 70 A CB -0.622 18.376 19.000 -0.003 0.000 0.819 70 A HN 0.373 nan 8.150 nan 0.000 0.442 71 R N -0.422 120.078 120.500 0.001 0.000 2.073 71 R HA -0.123 4.221 4.340 0.007 0.000 0.234 71 R C 2.368 178.702 176.300 0.056 0.000 1.134 71 R CA 1.419 57.518 56.100 -0.002 0.000 0.952 71 R CB -0.422 29.892 30.300 0.024 0.000 0.850 71 R HN 0.451 nan 8.270 nan 0.000 0.433 72 A N 0.139 123.018 122.820 0.098 0.000 1.917 72 A HA -0.252 4.072 4.320 0.007 0.000 0.219 72 A C 2.014 179.672 177.584 0.123 0.000 1.182 72 A CA 1.571 53.677 52.037 0.114 0.000 0.633 72 A CB -0.920 18.173 19.000 0.154 0.000 0.819 72 A HN 0.626 nan 8.150 nan 0.000 0.448 73 Y N 0.595 120.921 120.300 0.045 0.000 2.181 73 Y HA -0.174 4.380 4.550 0.007 0.000 0.288 73 Y C 2.459 178.374 175.900 0.025 0.000 1.146 73 Y CA 1.941 60.061 58.100 0.033 0.000 1.164 73 Y CB -0.351 38.124 38.460 0.026 0.000 0.982 73 Y HN 0.267 nan 8.280 nan 0.000 0.515 74 R N -0.113 120.304 120.500 -0.139 0.000 2.120 74 R HA -0.133 4.211 4.340 0.007 0.000 0.234 74 R C 2.266 178.447 176.300 -0.200 0.000 1.123 74 R CA 1.793 57.766 56.100 -0.212 0.000 0.975 74 R CB -0.413 29.852 30.300 -0.058 0.000 0.866 74 R HN 0.420 nan 8.270 nan 0.000 0.446 75 I N 0.554 121.056 120.570 -0.114 0.000 2.193 75 I HA -0.251 3.923 4.170 0.007 0.000 0.240 75 I C 2.303 178.384 176.117 -0.059 0.000 1.084 75 I CA 1.299 62.544 61.300 -0.092 0.000 1.365 75 I CB -0.237 37.770 38.000 0.011 0.000 1.064 75 I HN 0.090 nan 8.210 nan 0.000 0.410 76 I N 0.437 120.995 120.570 -0.020 0.000 2.179 76 I HA -0.306 3.868 4.170 0.007 0.000 0.242 76 I C 2.819 178.891 176.117 -0.075 0.000 1.088 76 I CA 1.246 62.560 61.300 0.024 0.000 1.357 76 I CB -0.531 37.485 38.000 0.027 0.000 1.051 76 I HN 0.244 nan 8.210 nan 0.000 0.409 77 R N 1.565 121.899 120.500 -0.275 0.000 2.096 77 R HA -0.187 4.157 4.340 0.007 0.000 0.235 77 R C 2.262 178.459 176.300 -0.171 0.000 1.127 77 R CA 1.717 57.641 56.100 -0.294 0.000 0.968 77 R CB -0.235 29.690 30.300 -0.624 0.000 0.861 77 R HN 0.371 nan 8.270 nan 0.000 0.440 78 A N 0.265 122.968 122.820 -0.196 0.000 1.873 78 A HA -0.172 4.152 4.320 0.007 0.000 0.215 78 A C 1.853 179.332 177.584 -0.174 0.000 1.186 78 A CA 1.615 53.538 52.037 -0.190 0.000 0.616 78 A CB -0.834 18.016 19.000 -0.251 0.000 0.823 78 A HN 0.562 nan 8.150 nan 0.000 0.442 79 H N -1.374 117.655 119.070 -0.068 0.000 2.352 79 H HA -0.162 4.398 4.556 0.007 0.000 0.299 79 H C 2.320 177.611 175.328 -0.062 0.000 1.097 79 H CA 1.882 57.896 56.048 -0.057 0.000 1.311 79 H CB 0.044 29.777 29.762 -0.048 0.000 1.377 79 H HN 0.584 nan 8.280 nan 0.000 0.504 80 Q N 0.307 120.137 119.800 0.050 0.000 2.046 80 Q HA -0.120 4.224 4.340 0.007 0.000 0.200 80 Q C 2.172 178.165 176.000 -0.012 0.000 0.975 80 Q CA 2.277 58.087 55.803 0.012 0.000 0.836 80 Q CB -0.392 28.352 28.738 0.009 0.000 0.896 80 Q HN 0.376 nan 8.270 nan 0.000 0.428 81 T N 0.556 115.101 114.554 -0.016 0.000 2.684 81 T HA -0.201 4.154 4.350 0.007 0.000 0.267 81 T C 1.555 176.236 174.700 -0.033 0.000 1.036 81 T CA 1.581 63.681 62.100 0.001 0.000 1.148 81 T CB -0.445 68.427 68.868 0.006 0.000 0.863 81 T HN 0.441 nan 8.240 nan 0.000 0.436 82 E N 1.671 121.837 120.200 -0.056 0.000 2.118 82 E HA -0.133 4.221 4.350 0.007 0.000 0.195 82 E C 2.012 178.502 176.600 -0.184 0.000 0.992 82 E CA 0.945 57.299 56.400 -0.075 0.000 0.804 82 E CB -0.533 29.138 29.700 -0.049 0.000 0.741 82 E HN 0.580 nan 8.360 nan 0.000 0.458 83 L N -0.376 120.743 121.223 -0.173 0.000 2.275 83 L HA 0.065 4.409 4.340 0.007 0.000 0.215 83 L C 2.090 178.659 176.870 -0.501 0.000 1.119 83 L CA 2.099 56.770 54.840 -0.282 0.000 0.790 83 L CB -1.388 40.599 42.059 -0.120 0.000 0.919 83 L HN 0.181 nan 8.230 nan 0.000 0.443 84 T N -4.845 109.507 114.554 -0.337 0.000 3.100 84 T HA 0.038 4.392 4.350 0.007 0.000 0.253 84 T C 0.528 174.986 174.700 -0.404 0.000 1.118 84 T CA 0.355 62.294 62.100 -0.269 0.000 1.058 84 T CB -0.729 68.139 68.868 0.001 0.000 0.953 84 T HN 0.591 nan 8.240 nan 0.000 0.515 85 H N 0.602 119.577 119.070 -0.159 0.000 2.903 85 H HA -0.117 4.445 4.556 0.008 0.000 0.285 85 H C -0.150 175.003 175.328 -0.290 0.000 1.231 85 H CA 1.137 57.061 56.048 -0.207 0.000 1.135 85 H CB -2.406 27.227 29.762 -0.216 0.000 1.328 85 H HN 0.598 nan 8.280 nan 0.000 0.388 86 H N -0.729 118.380 119.070 0.065 0.000 2.995 86 H HA 0.695 5.253 4.556 0.004 0.000 0.305 86 H C 0.958 176.317 175.328 0.051 0.000 1.510 86 H CA -0.613 55.474 56.048 0.065 0.000 1.376 86 H CB 1.467 31.262 29.762 0.056 0.000 1.918 86 H HN 0.013 nan 8.280 nan 0.000 0.709 87 L N 0.547 121.917 121.223 0.245 0.000 2.283 87 L HA 0.383 4.727 4.340 0.007 0.000 0.259 87 L C -0.140 176.863 176.870 0.220 0.000 1.027 87 L CA -0.899 54.045 54.840 0.173 0.000 0.828 87 L CB 2.025 44.192 42.059 0.180 0.000 1.380 87 L HN 0.131 nan 8.230 nan 0.000 0.425 88 L N 1.106 122.487 121.223 0.264 0.000 2.439 88 L HA 0.329 4.674 4.340 0.007 0.000 0.261 88 L C -2.136 174.945 176.870 0.352 0.000 1.153 88 L CA -1.633 53.372 54.840 0.275 0.000 0.808 88 L CB 0.518 42.747 42.059 0.282 0.000 1.126 88 L HN 0.237 nan 8.230 nan 0.000 0.460 89 P HA 0.095 nan 4.420 nan 0.000 0.269 89 P C 0.089 177.226 177.300 -0.272 0.000 1.209 89 P CA -0.139 62.944 63.100 -0.030 0.000 0.776 89 P CB 0.516 32.189 31.700 -0.044 0.000 0.876 90 R N 2.361 122.459 120.500 -0.670 0.000 2.119 90 R HA -0.241 4.103 4.340 0.007 0.000 0.246 90 R C 1.558 177.451 176.300 -0.678 0.000 1.146 90 R CA 2.321 57.609 56.100 -1.352 0.000 0.962 90 R CB -0.953 28.690 30.300 -1.096 0.000 0.863 90 R HN 0.686 nan 8.270 nan 0.000 0.442 91 N N 0.394 118.896 118.700 -0.330 0.000 2.635 91 N HA -0.144 4.600 4.740 0.007 0.000 0.191 91 N C 0.706 176.190 175.510 -0.043 0.000 1.155 91 N CA 0.900 53.859 53.050 -0.151 0.000 0.927 91 N CB 0.105 38.531 38.487 -0.102 0.000 0.976 91 N HN 0.371 nan 8.380 nan 0.000 0.448 92 E N -1.409 118.791 120.200 0.001 0.000 2.562 92 E HA 0.060 4.414 4.350 0.007 0.000 0.214 92 E C -0.534 176.228 176.600 0.270 0.000 0.979 92 E CA -0.554 55.924 56.400 0.130 0.000 1.002 92 E CB 0.196 29.981 29.700 0.142 0.000 1.048 92 E HN 0.304 nan 8.360 nan 0.000 0.488 93 W N 1.583 122.892 121.300 0.015 0.000 2.158 93 W HA 0.114 4.776 4.660 0.002 0.000 0.339 93 W C 0.622 177.153 176.519 0.019 0.000 1.294 93 W CA -1.047 56.303 57.345 0.009 0.000 1.231 93 W CB 0.099 29.555 29.460 -0.007 0.000 1.143 93 W HN -0.076 nan 8.180 nan 0.000 0.571 94 I N 3.532 124.242 120.570 0.233 0.000 2.556 94 I HA -0.005 4.169 4.170 0.007 0.000 0.284 94 I C 0.723 176.936 176.117 0.159 0.000 1.114 94 I CA -0.580 60.819 61.300 0.164 0.000 1.418 94 I CB -0.239 37.848 38.000 0.145 0.000 1.394 94 I HN 0.235 nan 8.210 nan 0.000 0.552 95 K N 4.460 124.941 120.400 0.134 0.000 2.098 95 K HA 0.447 4.771 4.320 0.007 0.000 0.257 95 K C 1.053 177.713 176.600 0.099 0.000 0.999 95 K CA -0.471 55.884 56.287 0.114 0.000 0.924 95 K CB 1.006 33.561 32.500 0.091 0.000 1.028 95 K HN 0.623 nan 8.250 nan 0.000 0.466 96 A N 1.805 124.676 122.820 0.084 0.000 1.948 96 A HA -0.261 4.063 4.320 0.007 0.000 0.220 96 A C 1.951 179.586 177.584 0.085 0.000 1.177 96 A CA 1.695 53.780 52.037 0.080 0.000 0.636 96 A CB -0.509 18.529 19.000 0.063 0.000 0.815 96 A HN 0.787 nan 8.150 nan 0.000 0.449 97 Q N -0.058 119.787 119.800 0.074 0.000 2.170 97 Q HA -0.142 4.202 4.340 0.007 0.000 0.203 97 Q C 1.743 177.792 176.000 0.080 0.000 0.976 97 Q CA 1.798 57.642 55.803 0.069 0.000 0.858 97 Q CB -0.263 28.508 28.738 0.055 0.000 0.907 97 Q HN 0.825 nan 8.270 nan 0.000 0.433 98 E N 0.343 120.597 120.200 0.089 0.000 2.299 98 E HA -0.081 4.273 4.350 0.007 0.000 0.193 98 E C 0.132 176.809 176.600 0.129 0.000 0.998 98 E CA 0.388 56.846 56.400 0.096 0.000 0.851 98 E CB 0.089 29.844 29.700 0.091 0.000 0.795 98 E HN 0.218 nan 8.360 nan 0.000 0.492 99 D N 1.548 122.040 120.400 0.152 0.000 2.745 99 D HA 0.020 4.664 4.640 0.007 0.000 0.229 99 D C -0.938 175.487 176.300 0.208 0.000 1.088 99 D CA 0.044 54.171 54.000 0.212 0.000 1.054 99 D CB -0.147 40.797 40.800 0.239 0.000 1.132 99 D HN -0.217 nan 8.370 nan 0.000 0.464 100 V N 3.318 123.354 119.914 0.204 0.000 2.567 100 V HA 0.279 4.404 4.120 0.007 0.000 0.289 100 V C -1.600 174.649 176.094 0.258 0.000 1.049 100 V CA -1.379 61.039 62.300 0.197 0.000 0.969 100 V CB 1.714 33.636 31.823 0.165 0.000 0.995 100 V HN 0.337 nan 8.190 nan 0.000 0.471 101 P HA 0.060 nan 4.420 nan 0.000 0.230 101 P C 0.369 177.705 177.300 0.060 0.000 1.791 101 P CA -0.120 63.046 63.100 0.110 0.000 1.020 101 P CB -0.448 31.294 31.700 0.070 0.000 1.977 102 Y N 0.202 120.546 120.300 0.073 0.000 2.274 102 Y HA -0.115 4.439 4.550 0.007 0.000 0.290 102 Y C 1.685 177.672 175.900 0.145 0.000 1.145 102 Y CA 0.736 58.891 58.100 0.091 0.000 1.203 102 Y CB -0.915 37.595 38.460 0.084 0.000 0.984 102 Y HN 0.050 nan 8.280 nan 0.000 0.533 103 L N -0.118 120.636 121.223 -0.781 0.000 2.249 103 L HA 0.071 4.416 4.340 0.007 0.000 0.207 103 L C 2.170 178.910 176.870 -0.215 0.000 1.090 103 L CA 0.785 55.360 54.840 -0.442 0.000 0.802 103 L CB -0.838 40.782 42.059 -0.731 0.000 0.947 103 L HN 0.389 nan 8.230 nan 0.000 0.453 104 L N 1.317 122.361 121.223 -0.298 0.000 2.030 104 L HA -0.201 4.143 4.340 0.007 0.000 0.222 104 L C -0.617 176.128 176.870 -0.209 0.000 1.082 104 L CA 2.570 57.237 54.840 -0.288 0.000 0.785 104 L CB -1.770 40.185 42.059 -0.174 0.000 0.895 104 L HN 0.242 nan 8.230 nan 0.000 0.439 105 P HA -0.219 nan 4.420 nan 0.000 0.216 105 P C 1.380 178.499 177.300 -0.300 0.000 1.150 105 P CA 1.797 64.738 63.100 -0.265 0.000 0.837 105 P CB -0.280 31.205 31.700 -0.358 0.000 0.786 106 Y N -0.283 119.948 120.300 -0.115 0.000 2.293 106 Y HA -0.073 4.481 4.550 0.007 0.000 0.291 106 Y C 2.696 178.527 175.900 -0.114 0.000 1.137 106 Y CA 0.680 58.721 58.100 -0.100 0.000 1.202 106 Y CB -0.973 37.426 38.460 -0.101 0.000 0.990 106 Y HN -0.163 nan 8.280 nan 0.000 0.537 107 I N -0.554 119.990 120.570 -0.044 0.000 2.233 107 I HA -0.277 3.898 4.170 0.007 0.000 0.243 107 I C 2.028 178.112 176.117 -0.055 0.000 1.093 107 I CA 1.213 62.446 61.300 -0.113 0.000 1.380 107 I CB -0.430 37.344 38.000 -0.376 0.000 1.067 107 I HN 0.215 nan 8.210 nan 0.000 0.413 108 L N 0.442 121.622 121.223 -0.071 0.000 2.083 108 L HA -0.214 4.130 4.340 0.007 0.000 0.209 108 L C 2.598 179.461 176.870 -0.012 0.000 1.083 108 L CA 1.367 56.196 54.840 -0.017 0.000 0.752 108 L CB -0.512 41.531 42.059 -0.027 0.000 0.899 108 L HN 0.328 nan 8.230 nan 0.000 0.433 109 E N 0.376 120.557 120.200 -0.031 0.000 2.047 109 E HA -0.229 4.126 4.350 0.007 0.000 0.191 109 E C 2.236 178.841 176.600 0.008 0.000 0.987 109 E CA 1.164 57.554 56.400 -0.018 0.000 0.799 109 E CB 0.020 29.701 29.700 -0.031 0.000 0.752 109 E HN 0.442 nan 8.360 nan 0.000 0.449 110 A N 1.090 123.922 122.820 0.020 0.000 1.902 110 A HA -0.211 4.113 4.320 0.007 0.000 0.217 110 A C 1.929 179.529 177.584 0.027 0.000 1.181 110 A CA 1.582 53.635 52.037 0.026 0.000 0.623 110 A CB -0.479 18.539 19.000 0.029 0.000 0.818 110 A HN 0.319 nan 8.150 nan 0.000 0.443 111 E N -0.307 119.913 120.200 0.033 0.000 2.077 111 E HA -0.112 4.243 4.350 0.007 0.000 0.193 111 E C 2.323 178.941 176.600 0.030 0.000 0.989 111 E CA 0.901 57.326 56.400 0.043 0.000 0.800 111 E CB -0.266 29.475 29.700 0.069 0.000 0.746 111 E HN 0.622 nan 8.360 nan 0.000 0.452 112 A N 1.504 124.337 122.820 0.022 0.000 1.898 112 A HA -0.086 4.238 4.320 0.007 0.000 0.216 112 A C 2.384 179.976 177.584 0.013 0.000 1.181 112 A CA 1.594 53.641 52.037 0.015 0.000 0.620 112 A CB -0.525 18.480 19.000 0.009 0.000 0.819 112 A HN 0.286 nan 8.150 nan 0.000 0.442 113 A N -0.151 122.676 122.820 0.013 0.000 1.902 113 A HA 0.179 4.504 4.320 0.007 0.000 0.217 113 A C 2.478 180.069 177.584 0.012 0.000 1.181 113 A CA 2.011 54.055 52.037 0.012 0.000 0.623 113 A CB -0.925 18.083 19.000 0.013 0.000 0.818 113 A HN 1.016 nan 8.150 nan 0.000 0.443 114 A N -0.186 122.643 122.820 0.016 0.000 1.930 114 A HA -0.091 4.233 4.320 0.007 0.000 0.217 114 A C 2.053 179.645 177.584 0.013 0.000 1.175 114 A CA 2.235 54.281 52.037 0.015 0.000 0.627 114 A CB -0.361 18.650 19.000 0.019 0.000 0.815 114 A HN 0.448 nan 8.150 nan 0.000 0.443 115 K N 0.646 121.054 120.400 0.014 0.000 2.026 115 K HA -0.173 4.152 4.320 0.007 0.000 0.208 115 K C 1.932 178.537 176.600 0.008 0.000 1.048 115 K CA 2.133 58.427 56.287 0.011 0.000 0.929 115 K CB -0.419 32.088 32.500 0.013 0.000 0.713 115 K HN 0.584 nan 8.250 nan 0.000 0.439 116 E N 0.389 120.594 120.200 0.008 0.000 2.051 116 E HA -0.264 4.090 4.350 0.007 0.000 0.192 116 E C 1.946 178.549 176.600 0.006 0.000 0.991 116 E CA 1.511 57.914 56.400 0.006 0.000 0.799 116 E CB -0.152 29.551 29.700 0.006 0.000 0.748 116 E HN 0.352 nan 8.360 nan 0.000 0.449 117 K N 0.442 120.846 120.400 0.007 0.000 2.152 117 K HA -0.228 4.096 4.320 0.007 0.000 0.206 117 K C 1.782 178.385 176.600 0.005 0.000 1.048 117 K CA 1.972 58.263 56.287 0.006 0.000 0.933 117 K CB -0.140 32.364 32.500 0.007 0.000 0.721 117 K HN 0.096 nan 8.250 nan 0.000 0.447 118 D N 0.088 120.492 120.400 0.006 0.000 2.149 118 D HA -0.117 4.527 4.640 0.007 0.000 0.201 118 D C 1.466 177.768 176.300 0.003 0.000 0.972 118 D CA 1.195 55.198 54.000 0.005 0.000 0.835 118 D CB 0.225 41.028 40.800 0.005 0.000 0.966 118 D HN 0.338 nan 8.370 nan 0.000 0.476 119 E N -0.248 119.954 120.200 0.003 0.000 2.047 119 E HA -0.105 4.249 4.350 0.007 0.000 0.191 119 E C 2.296 178.897 176.600 0.002 0.000 0.987 119 E CA 0.613 57.014 56.400 0.002 0.000 0.799 119 E CB -0.048 29.653 29.700 0.002 0.000 0.752 119 E HN 0.351 nan 8.360 nan 0.000 0.449 120 L N 1.176 122.400 121.223 0.002 0.000 2.131 120 L HA -0.187 4.157 4.340 0.007 0.000 0.210 120 L C 1.764 178.636 176.870 0.002 0.000 1.092 120 L CA 0.774 55.615 54.840 0.002 0.000 0.759 120 L CB -0.294 41.766 42.059 0.003 0.000 0.903 120 L HN 0.067 nan 8.230 nan 0.000 0.435 121 D N -0.100 120.301 120.400 0.002 0.000 2.269 121 D HA -0.091 4.554 4.640 0.007 0.000 0.208 121 D C 1.192 177.493 176.300 0.001 0.000 0.963 121 D CA 0.909 54.910 54.000 0.002 0.000 0.864 121 D CB -0.005 40.796 40.800 0.003 0.000 0.936 121 D HN 0.342 nan 8.370 nan 0.000 0.505 122 N N 0.502 119.203 118.700 0.001 0.000 2.291 122 N HA 0.118 4.862 4.740 0.007 0.000 0.244 122 N C 0.306 175.816 175.510 0.000 0.000 1.216 122 N CA -0.110 52.940 53.050 0.001 0.000 0.879 122 N CB 1.274 39.761 38.487 0.000 0.000 1.167 122 N HN 0.298 nan 8.380 nan 0.000 0.515 123 I N -0.859 119.712 120.570 0.000 0.000 2.692 123 I HA 0.164 4.338 4.170 0.007 0.000 0.284 123 I C 0.225 176.342 176.117 -0.000 0.000 1.159 123 I CA -0.033 61.267 61.300 0.000 0.000 1.423 123 I CB 0.663 38.663 38.000 0.000 0.000 1.380 123 I HN -0.185 nan 8.210 nan 0.000 0.580 124 E N 4.278 124.478 120.200 -0.000 0.000 2.227 124 E HA 0.580 4.934 4.350 0.007 0.000 0.268 124 E C -0.919 175.681 176.600 -0.000 0.000 0.990 124 E CA -1.047 55.353 56.400 -0.001 0.000 0.856 124 E CB 2.382 32.081 29.700 -0.001 0.000 1.159 124 E HN 0.612 nan 8.360 nan 0.000 0.401 125 V N -1.000 118.914 119.914 -0.000 0.000 2.555 125 V HA 0.517 4.642 4.120 0.007 0.000 0.302 125 V C -0.288 175.806 176.094 -0.000 0.000 1.038 125 V CA -0.818 61.481 62.300 -0.000 0.000 0.887 125 V CB 1.695 33.518 31.823 -0.000 0.000 0.991 125 V HN 0.511 nan 8.190 nan 0.000 0.434 126 S N 2.895 118.595 115.700 -0.000 0.000 2.528 126 S HA 0.561 5.035 4.470 0.007 0.000 0.303 126 S C -0.099 174.500 174.600 -0.000 0.000 1.123 126 S CA -0.686 57.514 58.200 -0.001 0.000 1.138 126 S CB 0.011 63.210 63.200 -0.001 0.000 0.984 126 S HN 0.820 nan 8.310 nan 0.000 0.474 127 K N 0.000 120.400 120.400 -0.000 0.000 2.780 127 K HA 0.000 4.324 4.320 0.007 0.000 0.191 127 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543