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 2q4s_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELLKPRTLAD LIRILHELFA GDEVNVEEVQ AVLEAYESNP AEWALYAKFD DATA SEQUENCE QYRYTRNLVD QGNGKFNLXI LCWGEGHGSS IHDHTDSHCF LKLLQGNLKE DATA SEQUENCE TLFDWPDKKS NEXIKKSERT LRENQCAYIN DSIGLHRVEN VSHTEPAVSL DATA SEQUENCE HLYSPPFDTC HAFDQRTGHK NKVTXTFHSK FGIRTP 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.592 176.600 -0.013 0.000 1.382 5 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 5 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 6 L N 2.154 123.366 121.223 -0.017 0.000 2.265 6 L HA 0.451 4.794 4.340 0.005 0.000 0.288 6 L C -0.416 176.450 176.870 -0.005 0.000 1.058 6 L CA -0.486 54.343 54.840 -0.017 0.000 0.809 6 L CB 0.014 42.056 42.059 -0.028 0.000 1.179 6 L HN 0.228 nan 8.230 nan 0.000 0.429 7 L N 3.039 124.264 121.223 0.002 0.000 2.344 7 L HA 0.438 4.781 4.340 0.005 0.000 0.272 7 L C 0.273 177.156 176.870 0.021 0.000 1.035 7 L CA -0.820 54.027 54.840 0.012 0.000 0.807 7 L CB 1.584 43.652 42.059 0.015 0.000 1.237 7 L HN 0.533 nan 8.230 nan 0.000 0.442 8 K N 2.566 122.984 120.400 0.029 0.000 2.383 8 K HA 0.218 4.541 4.320 0.005 0.000 0.286 8 K C -2.336 174.305 176.600 0.067 0.000 1.051 8 K CA -1.291 55.025 56.287 0.047 0.000 0.974 8 K CB 0.673 33.200 32.500 0.044 0.000 0.968 8 K HN 0.191 nan 8.250 nan 0.000 0.475 9 P HA 0.144 nan 4.420 nan 0.000 0.276 9 P C -0.604 176.804 177.300 0.180 0.000 1.253 9 P CA -0.222 62.945 63.100 0.112 0.000 0.766 9 P CB 1.038 32.802 31.700 0.107 0.000 0.845 10 R N 0.955 121.536 120.500 0.135 0.000 2.200 10 R HA 0.087 4.430 4.340 0.005 0.000 0.208 10 R C 0.945 177.380 176.300 0.224 0.000 1.033 10 R CA 0.844 57.034 56.100 0.150 0.000 1.000 10 R CB -0.213 30.142 30.300 0.091 0.000 0.906 10 R HN 0.548 nan 8.270 nan 0.000 0.462 11 T N -3.396 111.281 114.554 0.204 0.000 2.812 11 T HA 0.213 4.566 4.350 0.005 0.000 0.294 11 T C 0.470 175.102 174.700 -0.113 0.000 1.159 11 T CA -0.935 61.296 62.100 0.219 0.000 1.008 11 T CB 1.330 70.264 68.868 0.110 0.000 1.289 11 T HN -0.063 nan 8.240 nan 0.000 0.514 12 L N 1.340 122.441 121.223 -0.205 0.000 2.131 12 L HA 0.220 4.563 4.340 0.005 0.000 0.210 12 L C 2.690 179.422 176.870 -0.230 0.000 1.092 12 L CA 2.488 57.001 54.840 -0.545 0.000 0.759 12 L CB -1.378 40.650 42.059 -0.053 0.000 0.903 12 L HN 0.925 nan 8.230 nan 0.000 0.435 13 A N -0.653 122.127 122.820 -0.067 0.000 1.877 13 A HA -0.216 4.107 4.320 0.005 0.000 0.216 13 A C 1.988 179.548 177.584 -0.039 0.000 1.186 13 A CA 1.909 53.933 52.037 -0.022 0.000 0.620 13 A CB -0.816 18.192 19.000 0.013 0.000 0.822 13 A HN 0.543 nan 8.150 nan 0.000 0.443 14 D N -0.544 119.831 120.400 -0.041 0.000 2.219 14 D HA -0.098 4.545 4.640 0.005 0.000 0.205 14 D C 1.791 178.068 176.300 -0.038 0.000 0.970 14 D CA 1.129 55.119 54.000 -0.018 0.000 0.851 14 D CB -0.204 40.606 40.800 0.016 0.000 0.943 14 D HN 0.400 nan 8.370 nan 0.000 0.488 15 L N 0.820 121.963 121.223 -0.132 0.000 2.044 15 L HA -0.023 4.320 4.340 0.005 0.000 0.205 15 L C 2.115 178.953 176.870 -0.055 0.000 1.075 15 L CA 1.186 55.945 54.840 -0.135 0.000 0.747 15 L CB -0.443 41.407 42.059 -0.348 0.000 0.903 15 L HN -0.098 nan 8.230 nan 0.000 0.435 16 I N -0.348 120.196 120.570 -0.043 0.000 2.208 16 I HA -0.333 3.840 4.170 0.005 0.000 0.245 16 I C 2.723 178.934 176.117 0.157 0.000 1.097 16 I CA 1.609 62.961 61.300 0.087 0.000 1.363 16 I CB -0.539 37.505 38.000 0.073 0.000 1.051 16 I HN 0.354 nan 8.210 nan 0.000 0.413 17 R N 1.747 122.285 120.500 0.063 0.000 2.097 17 R HA -0.217 4.127 4.340 0.005 0.000 0.236 17 R C 2.329 178.695 176.300 0.110 0.000 1.135 17 R CA 2.113 58.249 56.100 0.060 0.000 0.934 17 R CB -0.391 29.922 30.300 0.023 0.000 0.846 17 R HN 0.278 nan 8.270 nan 0.000 0.431 18 I N 0.878 121.495 120.570 0.079 0.000 2.315 18 I HA -0.276 3.897 4.170 0.005 0.000 0.248 18 I C 2.270 178.460 176.117 0.121 0.000 1.117 18 I CA 1.011 62.355 61.300 0.074 0.000 1.404 18 I CB -0.189 37.828 38.000 0.029 0.000 1.071 18 I HN 0.259 nan 8.210 nan 0.000 0.419 19 L N -0.253 121.060 121.223 0.151 0.000 2.042 19 L HA -0.268 4.075 4.340 0.005 0.000 0.210 19 L C 2.646 179.785 176.870 0.448 0.000 1.076 19 L CA 1.420 56.398 54.840 0.229 0.000 0.749 19 L CB -0.953 41.145 42.059 0.064 0.000 0.893 19 L HN 0.370 nan 8.230 nan 0.000 0.432 20 H N -0.131 119.130 119.070 0.319 0.000 2.456 20 H HA -0.131 4.428 4.556 0.005 0.000 0.296 20 H C 2.080 177.530 175.328 0.204 0.000 1.079 20 H CA 1.367 57.580 56.048 0.276 0.000 1.322 20 H CB 0.292 30.134 29.762 0.135 0.000 1.388 20 H HN 0.512 nan 8.280 nan 0.000 0.538 21 E N 0.490 120.838 120.200 0.247 0.000 2.072 21 E HA -0.093 4.260 4.350 0.005 0.000 0.190 21 E C 2.417 179.069 176.600 0.085 0.000 0.982 21 E CA 0.336 56.817 56.400 0.134 0.000 0.803 21 E CB 0.095 29.843 29.700 0.081 0.000 0.755 21 E HN 0.346 nan 8.360 nan 0.000 0.453 22 L N -0.151 121.108 121.223 0.060 0.000 2.046 22 L HA -0.146 4.197 4.340 0.005 0.000 0.208 22 L C 1.643 178.384 176.870 -0.214 0.000 1.077 22 L CA 1.057 55.825 54.840 -0.121 0.000 0.747 22 L CB -0.157 41.754 42.059 -0.246 0.000 0.896 22 L HN 0.109 nan 8.230 nan 0.000 0.432 23 F N -0.528 119.464 119.950 0.070 0.000 2.664 23 F HA 0.172 4.702 4.527 0.005 0.000 0.301 23 F C 1.845 177.689 175.800 0.075 0.000 1.126 23 F CA 0.015 58.075 58.000 0.100 0.000 1.373 23 F CB -0.376 38.758 39.000 0.223 0.000 1.042 23 F HN -0.062 nan 8.300 nan 0.000 0.535 24 A N 0.149 123.064 122.820 0.158 0.000 2.250 24 A HA 0.449 4.772 4.320 0.005 0.000 0.208 24 A C 1.379 179.015 177.584 0.086 0.000 1.254 24 A CA 0.854 52.963 52.037 0.120 0.000 0.858 24 A CB -1.044 18.013 19.000 0.095 0.000 0.820 24 A HN 0.404 nan 8.150 nan 0.000 0.484 25 G N -1.600 107.252 108.800 0.087 0.000 3.183 25 G HA2 0.439 4.402 3.960 0.005 0.000 0.247 25 G HA3 0.439 4.402 3.960 0.005 0.000 0.247 25 G C -0.459 174.497 174.900 0.094 0.000 1.211 25 G CA 0.029 45.169 45.100 0.067 0.000 0.835 25 G HN 0.015 nan 8.290 nan 0.000 0.604 26 D N -0.449 119.998 120.400 0.077 0.000 2.366 26 D HA 0.217 4.860 4.640 0.005 0.000 0.205 26 D C 0.722 177.092 176.300 0.117 0.000 1.022 26 D CA 0.551 54.610 54.000 0.098 0.000 0.868 26 D CB 0.698 41.544 40.800 0.076 0.000 0.953 26 D HN 0.190 nan 8.370 nan 0.000 0.514 27 E N -0.293 119.957 120.200 0.084 0.000 2.396 27 E HA 0.543 4.896 4.350 0.005 0.000 0.251 27 E C -0.676 175.943 176.600 0.032 0.000 0.949 27 E CA -0.892 55.563 56.400 0.093 0.000 0.834 27 E CB 2.328 32.065 29.700 0.061 0.000 1.309 27 E HN -0.304 nan 8.360 nan 0.000 0.405 28 V N 1.919 121.839 119.914 0.010 0.000 2.623 28 V HA 0.221 4.344 4.120 0.005 0.000 0.304 28 V C -0.286 175.690 176.094 -0.196 0.000 1.054 28 V CA -0.998 61.187 62.300 -0.191 0.000 0.882 28 V CB 1.741 33.441 31.823 -0.205 0.000 1.002 28 V HN 0.476 nan 8.190 nan 0.000 0.424 29 N N 3.704 122.248 118.700 -0.259 0.000 2.602 29 N HA 0.148 4.891 4.740 0.005 0.000 0.238 29 N C 0.921 176.310 175.510 -0.202 0.000 1.084 29 N CA 0.006 52.945 53.050 -0.184 0.000 0.952 29 N CB 1.664 40.054 38.487 -0.162 0.000 1.244 29 N HN 0.466 nan 8.380 nan 0.000 0.512 30 V N 2.790 122.598 119.914 -0.177 0.000 2.469 30 V HA -0.212 3.911 4.120 0.005 0.000 0.251 30 V C 2.026 178.072 176.094 -0.080 0.000 1.064 30 V CA 1.476 63.700 62.300 -0.127 0.000 1.066 30 V CB -0.250 31.299 31.823 -0.457 0.000 0.667 30 V HN 0.590 nan 8.190 nan 0.000 0.461 31 E N 0.596 120.727 120.200 -0.115 0.000 2.031 31 E HA -0.238 4.115 4.350 0.005 0.000 0.193 31 E C 2.110 178.665 176.600 -0.075 0.000 0.994 31 E CA 1.540 57.891 56.400 -0.081 0.000 0.800 31 E CB -0.337 29.319 29.700 -0.073 0.000 0.752 31 E HN 0.734 nan 8.360 nan 0.000 0.447 32 E N 0.739 120.875 120.200 -0.107 0.000 2.152 32 E HA -0.070 4.283 4.350 0.005 0.000 0.192 32 E C 2.284 178.793 176.600 -0.151 0.000 0.983 32 E CA 0.643 56.974 56.400 -0.114 0.000 0.818 32 E CB 0.050 29.675 29.700 -0.124 0.000 0.758 32 E HN 0.006 nan 8.360 nan 0.000 0.467 33 V N 1.341 121.118 119.914 -0.228 0.000 2.307 33 V HA -0.281 3.842 4.120 0.005 0.000 0.245 33 V C 2.454 178.369 176.094 -0.298 0.000 1.045 33 V CA 1.925 63.993 62.300 -0.386 0.000 1.024 33 V CB -0.444 30.923 31.823 -0.760 0.000 0.651 33 V HN 0.253 nan 8.190 nan 0.000 0.449 34 Q N -0.512 119.230 119.800 -0.096 0.000 2.167 34 Q HA -0.154 4.189 4.340 0.005 0.000 0.202 34 Q C 2.196 178.200 176.000 0.006 0.000 0.970 34 Q CA 1.559 57.395 55.803 0.056 0.000 0.855 34 Q CB -0.177 28.663 28.738 0.170 0.000 0.911 34 Q HN 0.671 nan 8.270 nan 0.000 0.438 35 A N -0.399 122.407 122.820 -0.024 0.000 1.897 35 A HA -0.084 4.239 4.320 0.005 0.000 0.215 35 A C 2.055 179.630 177.584 -0.015 0.000 1.181 35 A CA 1.164 53.191 52.037 -0.016 0.000 0.620 35 A CB -0.604 18.382 19.000 -0.024 0.000 0.821 35 A HN 0.327 nan 8.150 nan 0.000 0.443 36 V N -0.152 119.739 119.914 -0.039 0.000 2.488 36 V HA -0.105 4.018 4.120 0.005 0.000 0.246 36 V C 2.373 178.472 176.094 0.009 0.000 1.046 36 V CA 1.575 63.865 62.300 -0.017 0.000 1.053 36 V CB -0.348 31.449 31.823 -0.042 0.000 0.679 36 V HN 0.572 nan 8.190 nan 0.000 0.458 37 L N -0.087 121.115 121.223 -0.034 0.000 2.046 37 L HA -0.206 4.137 4.340 0.005 0.000 0.208 37 L C 2.545 179.449 176.870 0.058 0.000 1.077 37 L CA 2.322 57.164 54.840 0.003 0.000 0.747 37 L CB -0.504 41.516 42.059 -0.065 0.000 0.896 37 L HN 0.426 nan 8.230 nan 0.000 0.432 38 E N 0.029 120.247 120.200 0.030 0.000 2.150 38 E HA -0.209 4.144 4.350 0.005 0.000 0.193 38 E C 2.142 178.758 176.600 0.027 0.000 0.985 38 E CA 1.024 57.440 56.400 0.026 0.000 0.814 38 E CB 0.040 29.752 29.700 0.018 0.000 0.752 38 E HN 0.457 nan 8.360 nan 0.000 0.466 39 A N 0.326 123.171 122.820 0.043 0.000 2.014 39 A HA -0.126 4.197 4.320 0.005 0.000 0.218 39 A C 0.780 178.419 177.584 0.092 0.000 1.163 39 A CA 0.414 52.481 52.037 0.050 0.000 0.652 39 A CB -0.497 18.530 19.000 0.045 0.000 0.808 39 A HN 0.484 nan 8.150 nan 0.000 0.449 40 Y N 2.336 122.645 120.300 0.015 0.000 2.569 40 Y HA 0.276 4.829 4.550 0.005 0.000 0.332 40 Y C -0.172 175.761 175.900 0.055 0.000 1.120 40 Y CA -1.058 57.064 58.100 0.037 0.000 1.416 40 Y CB 0.202 38.686 38.460 0.039 0.000 1.210 40 Y HN 0.179 nan 8.280 nan 0.000 0.528 41 E N 4.630 124.599 120.200 -0.385 0.000 2.194 41 E HA 0.048 4.401 4.350 0.005 0.000 0.284 41 E C -0.262 175.882 176.600 -0.760 0.000 1.035 41 E CA -0.221 55.935 56.400 -0.407 0.000 0.836 41 E CB 1.366 30.977 29.700 -0.149 0.000 1.070 41 E HN 0.724 nan 8.360 nan 0.000 0.401 42 S N 3.674 119.042 115.700 -0.554 0.000 2.563 42 S HA -0.077 4.396 4.470 0.005 0.000 0.294 42 S C 0.135 174.754 174.600 0.032 0.000 1.279 42 S CA -0.080 57.983 58.200 -0.229 0.000 1.069 42 S CB 0.044 63.319 63.200 0.124 0.000 0.828 42 S HN 0.419 nan 8.310 nan 0.000 0.497 43 N N 5.426 124.260 118.700 0.224 0.000 2.573 43 N HA 0.394 5.137 4.740 0.005 0.000 0.262 43 N C -2.244 173.116 175.510 -0.250 0.000 1.029 43 N CA -2.176 50.913 53.050 0.064 0.000 0.882 43 N CB 1.794 40.352 38.487 0.119 0.000 1.204 43 N HN 0.221 nan 8.380 nan 0.000 0.519 44 P HA -0.125 nan 4.420 nan 0.000 0.217 44 P C 0.871 177.616 177.300 -0.925 0.000 1.151 44 P CA 1.319 63.754 63.100 -1.107 0.000 0.849 44 P CB 0.309 31.677 31.700 -0.554 0.000 0.787 45 A N -0.259 122.299 122.820 -0.437 0.000 2.067 45 A HA -0.176 4.147 4.320 0.005 0.000 0.219 45 A C 2.014 179.471 177.584 -0.211 0.000 1.158 45 A CA 1.263 53.136 52.037 -0.272 0.000 0.661 45 A CB -0.937 17.977 19.000 -0.144 0.000 0.801 45 A HN 0.225 nan 8.150 nan 0.000 0.452 46 E N -0.798 119.291 120.200 -0.185 0.000 2.285 46 E HA -0.094 4.259 4.350 0.005 0.000 0.194 46 E C 1.368 178.075 176.600 0.178 0.000 0.997 46 E CA 0.976 57.393 56.400 0.028 0.000 0.845 46 E CB -0.119 29.692 29.700 0.185 0.000 0.782 46 E HN 1.062 nan 8.360 nan 0.000 0.491 47 W N -1.657 119.767 121.300 0.207 0.000 2.714 47 W HA 0.578 5.240 4.660 0.004 0.000 0.353 47 W C 1.261 177.895 176.519 0.192 0.000 0.999 47 W CA 0.166 57.696 57.345 0.308 0.000 1.629 47 W CB -0.121 29.559 29.460 0.367 0.000 1.106 47 W HN -0.091 nan 8.180 nan 0.000 0.545 48 A N 2.113 124.936 122.820 0.005 0.000 2.032 48 A HA -0.219 4.104 4.320 0.005 0.000 0.221 48 A C 1.980 179.612 177.584 0.080 0.000 1.165 48 A CA 1.658 53.724 52.037 0.048 0.000 0.645 48 A CB -0.623 18.299 19.000 -0.128 0.000 0.807 48 A HN 0.242 nan 8.150 nan 0.000 0.453 49 L N -1.774 119.378 121.223 -0.118 0.000 2.362 49 L HA -0.051 4.292 4.340 0.005 0.000 0.219 49 L C 1.478 178.191 176.870 -0.261 0.000 1.134 49 L CA 1.569 56.243 54.840 -0.276 0.000 0.807 49 L CB -0.577 41.171 42.059 -0.518 0.000 0.927 49 L HN 0.520 nan 8.230 nan 0.000 0.447 50 Y N -1.661 118.760 120.300 0.202 0.000 2.442 50 Y HA 0.463 5.016 4.550 0.005 0.000 0.250 50 Y C 1.532 177.507 175.900 0.125 0.000 1.113 50 Y CA -0.088 58.099 58.100 0.145 0.000 1.273 50 Y CB -0.438 38.105 38.460 0.138 0.000 1.138 50 Y HN 0.081 nan 8.280 nan 0.000 0.522 51 A N 1.486 124.515 122.820 0.348 0.000 3.078 51 A HA 0.262 4.585 4.320 0.005 0.000 0.279 51 A C -0.022 177.637 177.584 0.126 0.000 1.594 51 A CA -0.448 51.717 52.037 0.213 0.000 1.301 51 A CB -0.824 18.502 19.000 0.544 0.000 1.162 51 A HN 0.177 nan 8.150 nan 0.000 0.585 52 K N 1.692 122.110 120.400 0.031 0.000 2.268 52 K HA 0.379 4.702 4.320 0.005 0.000 0.276 52 K C -1.127 175.448 176.600 -0.041 0.000 1.080 52 K CA -0.085 56.277 56.287 0.125 0.000 0.910 52 K CB 0.687 33.312 32.500 0.208 0.000 1.163 52 K HN 0.535 nan 8.250 nan 0.000 0.465 53 F N 1.440 121.431 119.950 0.069 0.000 2.450 53 F HA 0.059 4.590 4.527 0.006 0.000 0.339 53 F C 1.070 176.873 175.800 0.005 0.000 1.146 53 F CA 0.192 58.205 58.000 0.023 0.000 1.267 53 F CB 0.640 39.665 39.000 0.041 0.000 1.178 53 F HN 0.426 nan 8.300 nan 0.000 0.585 54 D N 1.924 122.390 120.400 0.110 0.000 2.696 54 D HA 0.073 4.716 4.640 0.005 0.000 0.251 54 D C 0.395 176.751 176.300 0.094 0.000 1.188 54 D CA -0.321 53.713 54.000 0.055 0.000 0.876 54 D CB 1.790 42.537 40.800 -0.089 0.000 1.334 54 D HN 0.728 nan 8.370 nan 0.000 0.540 55 Q N 2.927 122.702 119.800 -0.042 0.000 2.197 55 Q HA -0.236 4.107 4.340 0.005 0.000 0.207 55 Q C 0.583 176.448 176.000 -0.225 0.000 0.984 55 Q CA 1.887 57.579 55.803 -0.185 0.000 0.869 55 Q CB 0.131 28.571 28.738 -0.498 0.000 0.906 55 Q HN 0.598 nan 8.270 nan 0.000 0.426 56 Y N -0.423 119.891 120.300 0.022 0.000 2.201 56 Y HA 0.055 4.607 4.550 0.004 0.000 0.292 56 Y C 1.290 176.992 175.900 -0.331 0.000 1.119 56 Y CA 1.069 59.120 58.100 -0.082 0.000 1.127 56 Y CB 0.163 38.580 38.460 -0.072 0.000 1.019 56 Y HN 0.156 nan 8.280 nan 0.000 0.514 57 R N -1.403 118.903 120.500 -0.322 0.000 3.145 57 R HA 0.417 4.760 4.340 0.005 0.000 0.253 57 R C -1.283 174.714 176.300 -0.505 0.000 1.289 57 R CA -0.966 54.795 56.100 -0.564 0.000 1.030 57 R CB 0.396 30.505 30.300 -0.318 0.000 1.387 57 R HN 0.037 nan 8.270 nan 0.000 0.466 58 Y N -0.666 119.394 120.300 -0.400 0.000 2.458 58 Y HA 0.766 5.318 4.550 0.005 0.000 0.322 58 Y C -0.352 175.300 175.900 -0.414 0.000 1.259 58 Y CA -0.603 57.249 58.100 -0.414 0.000 1.302 58 Y CB 1.368 39.372 38.460 -0.761 0.000 1.314 58 Y HN 0.839 nan 8.280 nan 0.000 0.509 59 T N -0.821 113.513 114.554 -0.366 0.000 2.883 59 T HA 0.695 5.048 4.350 0.005 0.000 0.296 59 T C -1.065 173.499 174.700 -0.227 0.000 1.117 59 T CA -1.389 60.476 62.100 -0.392 0.000 1.006 59 T CB 1.897 70.393 68.868 -0.621 0.000 1.191 59 T HN 0.786 nan 8.240 nan 0.000 0.508 60 R N 1.269 121.712 120.500 -0.096 0.000 2.480 60 R HA 0.552 4.895 4.340 0.005 0.000 0.306 60 R C -0.857 175.555 176.300 0.187 0.000 0.958 60 R CA -0.844 55.280 56.100 0.041 0.000 0.861 60 R CB 1.255 31.591 30.300 0.061 0.000 1.171 60 R HN 0.582 nan 8.270 nan 0.000 0.445 61 N N 3.563 122.311 118.700 0.080 0.000 2.573 61 N HA 0.127 4.870 4.740 0.005 0.000 0.262 61 N C -1.058 174.343 175.510 -0.181 0.000 1.029 61 N CA -0.679 52.376 53.050 0.008 0.000 0.882 61 N CB 2.010 40.527 38.487 0.050 0.000 1.204 61 N HN 0.252 nan 8.380 nan 0.000 0.519 62 L N 2.598 123.516 121.223 -0.508 0.000 2.490 62 L HA 0.064 4.408 4.340 0.005 0.000 0.274 62 L C 0.766 177.318 176.870 -0.530 0.000 1.201 62 L CA 0.582 54.951 54.840 -0.784 0.000 0.869 62 L CB 0.907 42.126 42.059 -1.400 0.000 1.123 62 L HN 0.319 nan 8.230 nan 0.000 0.484 63 V N 2.300 121.955 119.914 -0.432 0.000 3.151 63 V HA 0.306 4.429 4.120 0.005 0.000 0.241 63 V C -0.190 175.864 176.094 -0.066 0.000 1.173 63 V CA 0.605 62.618 62.300 -0.478 0.000 1.154 63 V CB 0.224 31.665 31.823 -0.637 0.000 0.898 63 V HN 0.917 nan 8.190 nan 0.000 0.473 64 D N -1.583 118.828 120.400 0.018 0.000 2.937 64 D HA 0.281 4.924 4.640 0.005 0.000 0.215 64 D C 0.022 176.391 176.300 0.116 0.000 1.274 64 D CA -0.323 53.785 54.000 0.180 0.000 0.869 64 D CB 1.611 42.535 40.800 0.207 0.000 1.675 64 D HN -0.019 nan 8.370 nan 0.000 0.538 65 Q N 2.052 121.920 119.800 0.112 0.000 2.365 65 Q HA 0.223 4.566 4.340 0.005 0.000 0.203 65 Q C 1.013 176.823 176.000 -0.318 0.000 0.929 65 Q CA 0.308 56.095 55.803 -0.027 0.000 0.948 65 Q CB 0.668 29.453 28.738 0.078 0.000 1.043 65 Q HN 0.777 nan 8.270 nan 0.000 0.505 66 G N 2.434 110.879 108.800 -0.593 0.000 2.341 66 G HA2 -0.351 3.612 3.960 0.005 0.000 0.292 66 G HA3 -0.351 3.612 3.960 0.005 0.000 0.292 66 G C 0.002 174.444 174.900 -0.764 0.000 1.021 66 G CA 0.559 44.790 45.100 -1.448 0.000 0.905 66 G HN 0.593 nan 8.290 nan 0.000 0.508 67 N N -1.996 116.567 118.700 -0.229 0.000 2.696 67 N HA -0.122 4.621 4.740 0.005 0.000 0.249 67 N C 1.874 177.304 175.510 -0.134 0.000 1.090 67 N CA 2.715 55.707 53.050 -0.096 0.000 0.716 67 N CB -1.058 37.432 38.487 0.006 0.000 1.020 67 N HN 2.110 nan 8.380 nan 0.000 0.548 68 G N -1.656 107.044 108.800 -0.168 0.000 2.205 68 G HA2 -0.391 3.572 3.960 0.005 0.000 0.261 68 G HA3 -0.391 3.572 3.960 0.005 0.000 0.261 68 G C 1.081 175.926 174.900 -0.092 0.000 0.980 68 G CA 0.741 45.785 45.100 -0.093 0.000 0.632 68 G HN 0.382 nan 8.290 nan 0.000 0.533 69 K N -0.500 119.776 120.400 -0.206 0.000 2.305 69 K HA 0.321 4.644 4.320 0.005 0.000 0.199 69 K C 0.719 177.296 176.600 -0.039 0.000 1.047 69 K CA 1.371 57.611 56.287 -0.078 0.000 0.976 69 K CB 0.019 32.509 32.500 -0.016 0.000 0.765 69 K HN 0.946 nan 8.250 nan 0.000 0.474 70 F N -1.940 117.904 119.950 -0.177 0.000 2.770 70 F HA 0.447 4.977 4.527 0.005 0.000 0.313 70 F C -1.475 174.256 175.800 -0.116 0.000 1.154 70 F CA -1.642 56.245 58.000 -0.190 0.000 0.923 70 F CB 0.474 39.158 39.000 -0.527 0.000 1.301 70 F HN -0.339 nan 8.300 nan 0.000 0.449 71 N N 2.259 121.161 118.700 0.336 0.000 2.446 71 N HA 0.516 5.259 4.740 0.005 0.000 0.265 71 N C -1.149 174.532 175.510 0.286 0.000 0.975 71 N CA -0.304 52.894 53.050 0.247 0.000 0.928 71 N CB 2.086 40.712 38.487 0.231 0.000 1.160 71 N HN 0.809 nan 8.380 nan 0.000 0.495 75 L N 6.132 127.279 121.223 -0.127 0.000 2.388 75 L HA 0.448 4.791 4.340 0.005 0.000 0.267 75 L C -0.042 176.544 176.870 -0.473 0.000 0.995 75 L CA -0.443 54.199 54.840 -0.331 0.000 0.864 75 L CB 1.058 42.842 42.059 -0.458 0.000 1.216 75 L HN 0.665 nan 8.230 nan 0.000 0.430 76 C N 0.104 119.079 119.300 -0.541 0.000 2.656 76 C HA 0.631 5.094 4.460 0.005 0.000 0.391 76 C C -0.591 174.059 174.990 -0.566 0.000 1.300 76 C CA -1.121 57.563 59.018 -0.556 0.000 2.302 76 C CB -0.293 26.663 27.740 -1.306 0.000 2.655 76 C HN 0.758 nan 8.230 nan 0.000 0.656 77 W N 0.440 121.765 121.300 0.041 0.000 2.884 77 W HA 0.552 5.215 4.660 0.004 0.000 0.336 77 W C 0.398 176.899 176.519 -0.030 0.000 1.038 77 W CA -0.199 57.201 57.345 0.092 0.000 1.247 77 W CB 1.145 30.627 29.460 0.038 0.000 1.351 77 W HN 1.207 nan 8.180 nan 0.000 0.446 78 G N 1.369 109.864 108.800 -0.508 0.000 2.616 78 G HA2 0.383 4.346 3.960 0.005 0.000 0.268 78 G HA3 0.383 4.346 3.960 0.005 0.000 0.268 78 G C -0.435 174.093 174.900 -0.621 0.000 1.213 78 G CA -0.683 43.942 45.100 -0.793 0.000 0.926 78 G HN 0.351 nan 8.290 nan 0.000 0.523 79 E N -0.414 119.616 120.200 -0.283 0.000 2.480 79 E HA 0.378 4.731 4.350 0.005 0.000 0.258 79 E C 1.180 177.761 176.600 -0.032 0.000 0.984 79 E CA 1.092 57.427 56.400 -0.108 0.000 0.930 79 E CB 0.404 30.067 29.700 -0.061 0.000 0.936 79 E HN 1.098 nan 8.360 nan 0.000 0.466 80 G N 2.674 111.474 108.800 -0.000 0.000 2.205 80 G HA2 -0.330 3.633 3.960 0.005 0.000 0.261 80 G HA3 -0.330 3.633 3.960 0.005 0.000 0.261 80 G C -0.088 174.973 174.900 0.269 0.000 0.980 80 G CA 0.209 45.349 45.100 0.067 0.000 0.632 80 G HN 0.735 nan 8.290 nan 0.000 0.533 81 H N 0.748 119.929 119.070 0.186 0.000 2.848 81 H HA 0.463 5.021 4.556 0.004 0.000 0.341 81 H C 0.861 176.426 175.328 0.394 0.000 1.060 81 H CA 0.188 56.421 56.048 0.309 0.000 1.444 81 H CB 1.113 31.107 29.762 0.386 0.000 1.446 81 H HN 0.595 nan 8.280 nan 0.000 0.583 82 G N 0.740 109.851 108.800 0.518 0.000 2.649 82 G HA2 0.352 4.315 3.960 0.005 0.000 0.290 82 G HA3 0.352 4.315 3.960 0.005 0.000 0.290 82 G C -1.012 174.180 174.900 0.487 0.000 1.426 82 G CA -0.602 44.757 45.100 0.431 0.000 0.794 82 G HN 0.623 nan 8.290 nan 0.000 0.483 83 S N -0.990 114.945 115.700 0.392 0.000 2.745 83 S HA 0.816 5.289 4.470 0.005 0.000 0.292 83 S C 0.787 175.579 174.600 0.320 0.000 1.133 83 S CA 0.417 58.892 58.200 0.459 0.000 0.998 83 S CB 1.390 64.851 63.200 0.434 0.000 1.087 83 S HN 1.664 nan 8.310 nan 0.000 0.551 84 S N 0.266 116.147 115.700 0.302 0.000 2.646 84 S HA 0.542 5.015 4.470 0.005 0.000 0.273 84 S C 0.109 174.886 174.600 0.294 0.000 1.168 84 S CA -0.951 57.379 58.200 0.217 0.000 1.013 84 S CB -0.449 62.842 63.200 0.151 0.000 1.098 84 S HN 0.693 nan 8.310 nan 0.000 0.544 85 I N 2.888 123.569 120.570 0.186 0.000 2.371 85 I HA 0.334 4.507 4.170 0.005 0.000 0.290 85 I C 0.599 176.901 176.117 0.309 0.000 1.028 85 I CA -0.297 61.083 61.300 0.132 0.000 1.345 85 I CB 0.200 38.142 38.000 -0.097 0.000 1.407 85 I HN 0.743 nan 8.210 nan 0.000 0.501 86 H N 3.624 122.829 119.070 0.224 0.000 2.943 86 H HA 0.607 5.166 4.556 0.005 0.000 0.323 86 H C -1.748 173.586 175.328 0.010 0.000 1.296 86 H CA -1.017 55.154 56.048 0.206 0.000 1.155 86 H CB 1.424 31.242 29.762 0.094 0.000 1.882 86 H HN 0.522 nan 8.280 nan 0.000 0.553 87 D N -0.996 119.442 120.400 0.063 0.000 2.666 87 D HA 0.259 4.902 4.640 0.005 0.000 0.252 87 D C -0.533 175.456 176.300 -0.520 0.000 1.143 87 D CA -0.709 53.205 54.000 -0.143 0.000 1.096 87 D CB 0.786 41.693 40.800 0.179 0.000 1.260 87 D HN 0.721 nan 8.370 nan 0.000 0.633 88 H N -2.129 116.927 119.070 -0.024 0.000 2.790 88 H HA 0.348 4.907 4.556 0.005 0.000 0.232 88 H C -0.679 174.126 175.328 -0.871 0.000 1.313 88 H CA -0.476 55.341 56.048 -0.386 0.000 1.011 88 H CB 0.070 29.759 29.762 -0.122 0.000 2.105 88 H HN 0.327 nan 8.280 nan 0.000 0.580 89 T N 2.073 116.316 114.554 -0.518 0.000 3.639 89 T HA -0.242 4.111 4.350 0.005 0.000 0.386 89 T C 0.160 174.680 174.700 -0.300 0.000 0.764 89 T CA 1.037 62.882 62.100 -0.425 0.000 1.954 89 T CB -1.170 67.314 68.868 -0.641 0.000 1.755 89 T HN 0.769 nan 8.240 nan 0.000 0.715 90 D N -0.975 119.338 120.400 -0.145 0.000 2.955 90 D HA -0.171 4.472 4.640 0.005 0.000 0.226 90 D C 0.278 176.521 176.300 -0.094 0.000 1.178 90 D CA 1.740 55.686 54.000 -0.090 0.000 0.808 90 D CB -0.985 39.781 40.800 -0.058 0.000 1.099 90 D HN 0.723 nan 8.370 nan 0.000 0.421 91 S N -0.972 114.656 115.700 -0.120 0.000 2.689 91 S HA 0.429 4.902 4.470 0.005 0.000 0.306 91 S C -0.030 174.633 174.600 0.105 0.000 1.104 91 S CA -0.848 57.378 58.200 0.042 0.000 0.973 91 S CB 2.081 65.430 63.200 0.249 0.000 1.121 91 S HN 0.109 nan 8.310 nan 0.000 0.523 92 H N -0.086 119.192 119.070 0.347 0.000 2.690 92 H HA 0.348 4.907 4.556 0.005 0.000 0.365 92 H C -0.415 175.133 175.328 0.366 0.000 1.142 92 H CA 0.015 56.258 56.048 0.326 0.000 1.417 92 H CB 0.986 31.067 29.762 0.531 0.000 1.446 92 H HN 0.563 nan 8.280 nan 0.000 0.599 93 C N 5.077 124.425 119.300 0.079 0.000 2.505 93 C HA 0.503 4.966 4.460 0.005 0.000 0.342 93 C C -1.286 173.548 174.990 -0.259 0.000 1.121 93 C CA -0.682 58.416 59.018 0.134 0.000 1.306 93 C CB -1.354 26.458 27.740 0.120 0.000 1.897 93 C HN 0.613 nan 8.230 nan 0.000 0.446 94 F N 5.457 125.380 119.950 -0.045 0.000 2.495 94 F HA 0.707 5.236 4.527 0.005 0.000 0.327 94 F C -0.111 175.550 175.800 -0.231 0.000 1.103 94 F CA -0.773 57.207 58.000 -0.032 0.000 0.949 94 F CB 1.644 40.643 39.000 -0.002 0.000 1.142 94 F HN 0.461 nan 8.300 nan 0.000 0.457 95 L N 4.438 125.633 121.223 -0.047 0.000 2.404 95 L HA 0.499 4.842 4.340 0.005 0.000 0.272 95 L C -1.229 175.562 176.870 -0.131 0.000 0.980 95 L CA -0.508 54.151 54.840 -0.302 0.000 0.836 95 L CB 1.434 43.260 42.059 -0.389 0.000 1.238 95 L HN 0.633 nan 8.230 nan 0.000 0.408 96 K N 5.684 126.020 120.400 -0.107 0.000 2.292 96 K HA 0.417 4.740 4.320 0.005 0.000 0.257 96 K C -1.252 175.318 176.600 -0.050 0.000 0.940 96 K CA -0.805 55.455 56.287 -0.044 0.000 0.811 96 K CB 1.595 34.093 32.500 -0.004 0.000 1.120 96 K HN 0.513 nan 8.250 nan 0.000 0.428 97 L N 6.223 127.416 121.223 -0.050 0.000 2.367 97 L HA 0.139 4.482 4.340 0.005 0.000 0.275 97 L C 1.135 177.976 176.870 -0.049 0.000 1.129 97 L CA 0.397 55.207 54.840 -0.049 0.000 0.839 97 L CB 0.986 43.014 42.059 -0.052 0.000 1.133 97 L HN 0.828 nan 8.230 nan 0.000 0.453 98 L N 2.314 123.483 121.223 -0.090 0.000 2.515 98 L HA 0.199 4.542 4.340 0.005 0.000 0.223 98 L C 0.549 177.460 176.870 0.067 0.000 1.079 98 L CA 0.244 55.012 54.840 -0.121 0.000 0.857 98 L CB 0.301 41.990 42.059 -0.617 0.000 1.050 98 L HN 0.645 nan 8.230 nan 0.000 0.476 99 Q N -0.173 119.663 119.800 0.060 0.000 2.364 99 Q HA 0.466 4.809 4.340 0.005 0.000 0.251 99 Q C -0.432 175.630 176.000 0.103 0.000 0.927 99 Q CA 0.236 56.135 55.803 0.161 0.000 0.924 99 Q CB 1.924 30.850 28.738 0.314 0.000 1.419 99 Q HN 0.170 nan 8.270 nan 0.000 0.427 100 G N 2.843 111.686 108.800 0.072 0.000 2.615 100 G HA2 -0.191 3.772 3.960 0.005 0.000 0.218 100 G HA3 -0.191 3.772 3.960 0.005 0.000 0.218 100 G C -1.254 173.636 174.900 -0.017 0.000 1.339 100 G CA -0.292 44.828 45.100 0.033 0.000 0.884 100 G HN 0.680 nan 8.290 nan 0.000 0.559 101 N N -0.937 117.731 118.700 -0.054 0.000 2.455 101 N HA 0.778 5.522 4.740 0.005 0.000 0.278 101 N C -0.844 174.562 175.510 -0.173 0.000 1.291 101 N CA -0.553 52.441 53.050 -0.094 0.000 0.780 101 N CB 1.967 40.415 38.487 -0.066 0.000 1.520 101 N HN 0.627 nan 8.380 nan 0.000 0.486 102 L N 0.444 121.537 121.223 -0.216 0.000 2.409 102 L HA 0.470 4.813 4.340 0.005 0.000 0.262 102 L C -0.126 176.608 176.870 -0.227 0.000 0.992 102 L CA -0.787 53.862 54.840 -0.319 0.000 0.817 102 L CB 2.791 44.538 42.059 -0.521 0.000 1.350 102 L HN 0.321 nan 8.230 nan 0.000 0.411 103 K N 2.071 122.345 120.400 -0.210 0.000 2.172 103 K HA 0.301 4.624 4.320 0.005 0.000 0.276 103 K C -0.768 175.732 176.600 -0.167 0.000 1.013 103 K CA -0.339 55.861 56.287 -0.144 0.000 0.913 103 K CB 1.255 33.698 32.500 -0.095 0.000 1.055 103 K HN 0.621 nan 8.250 nan 0.000 0.461 104 E N 3.057 123.175 120.200 -0.137 0.000 2.185 104 E HA 0.194 4.547 4.350 0.005 0.000 0.261 104 E C -1.453 175.077 176.600 -0.117 0.000 0.879 104 E CA -0.678 55.637 56.400 -0.140 0.000 0.756 104 E CB 1.445 31.085 29.700 -0.099 0.000 1.152 104 E HN 0.488 nan 8.360 nan 0.000 0.416 105 T N 5.401 119.891 114.554 -0.106 0.000 2.743 105 T HA 0.333 4.686 4.350 0.005 0.000 0.292 105 T C 0.090 174.596 174.700 -0.324 0.000 0.972 105 T CA -0.542 61.429 62.100 -0.215 0.000 0.967 105 T CB 0.358 69.147 68.868 -0.131 0.000 0.926 105 T HN 0.397 nan 8.240 nan 0.000 0.459 106 L N 4.011 124.977 121.223 -0.428 0.000 2.312 106 L HA 0.599 4.942 4.340 0.005 0.000 0.281 106 L C -0.775 175.711 176.870 -0.639 0.000 1.070 106 L CA -0.543 54.092 54.840 -0.342 0.000 0.805 106 L CB 0.613 42.552 42.059 -0.200 0.000 1.174 106 L HN 0.559 nan 8.230 nan 0.000 0.434 107 F N 0.189 120.065 119.950 -0.124 0.000 2.588 107 F HA 0.383 4.913 4.527 0.005 0.000 0.314 107 F C 0.233 175.912 175.800 -0.202 0.000 1.069 107 F CA -0.910 56.995 58.000 -0.158 0.000 0.931 107 F CB 1.712 40.589 39.000 -0.206 0.000 1.260 107 F HN 0.370 nan 8.300 nan 0.000 0.465 108 D N 0.334 120.759 120.400 0.042 0.000 2.294 108 D HA 0.097 4.740 4.640 0.005 0.000 0.250 108 D C -0.739 175.518 176.300 -0.071 0.000 1.058 108 D CA -0.194 53.808 54.000 0.002 0.000 0.950 108 D CB 1.099 41.929 40.800 0.049 0.000 1.158 108 D HN 0.361 nan 8.370 nan 0.000 0.453 109 W N 1.556 122.776 121.300 -0.133 0.000 2.257 109 W HA 0.141 4.804 4.660 0.006 0.000 0.337 109 W C -1.482 174.964 176.519 -0.122 0.000 1.321 109 W CA -0.726 56.498 57.345 -0.201 0.000 1.267 109 W CB -0.495 28.874 29.460 -0.152 0.000 1.187 109 W HN 0.158 nan 8.180 nan 0.000 0.565 110 P HA -0.055 nan 4.420 nan 0.000 0.269 110 P C 0.403 177.770 177.300 0.110 0.000 1.215 110 P CA -0.005 63.141 63.100 0.077 0.000 0.780 110 P CB 0.908 32.660 31.700 0.086 0.000 0.898 111 D N 1.310 121.754 120.400 0.074 0.000 1.966 111 D HA -0.040 4.604 4.640 0.005 0.000 0.256 111 D C 1.163 177.496 176.300 0.055 0.000 0.991 111 D CA 1.158 55.193 54.000 0.058 0.000 0.928 111 D CB 0.159 40.983 40.800 0.041 0.000 1.166 111 D HN 0.301 nan 8.370 nan 0.000 0.469 112 K N -1.053 119.374 120.400 0.045 0.000 2.648 112 K HA 0.128 4.451 4.320 0.005 0.000 0.194 112 K C 0.178 176.801 176.600 0.039 0.000 1.721 112 K CA -0.057 56.253 56.287 0.039 0.000 1.183 112 K CB 1.049 33.564 32.500 0.024 0.000 1.618 112 K HN -0.030 nan 8.250 nan 0.000 0.595 113 K N 1.522 121.944 120.400 0.037 0.000 2.219 113 K HA 0.101 4.424 4.320 0.005 0.000 0.258 113 K C 0.626 177.253 176.600 0.045 0.000 1.008 113 K CA 0.070 56.378 56.287 0.035 0.000 0.928 113 K CB 0.943 33.461 32.500 0.029 0.000 0.983 113 K HN -0.153 nan 8.250 nan 0.000 0.484 114 S N 2.536 118.262 115.700 0.044 0.000 3.227 114 S HA 0.010 4.483 4.470 0.005 0.000 0.249 114 S C 0.131 174.755 174.600 0.040 0.000 1.322 114 S CA -0.345 57.886 58.200 0.052 0.000 1.253 114 S CB -0.783 62.446 63.200 0.047 0.000 1.076 114 S HN 0.317 nan 8.310 nan 0.000 0.471 115 N N 2.307 121.030 118.700 0.039 0.000 2.493 115 N HA 0.144 4.887 4.740 0.005 0.000 0.275 115 N C 0.167 175.695 175.510 0.029 0.000 1.186 115 N CA -0.266 52.803 53.050 0.032 0.000 0.978 115 N CB 1.087 39.593 38.487 0.031 0.000 1.184 115 N HN 0.685 nan 8.380 nan 0.000 0.487 119 K N 4.387 124.846 120.400 0.098 0.000 2.485 119 K HA 0.148 4.471 4.320 0.005 0.000 0.277 119 K C 0.558 177.019 176.600 -0.233 0.000 0.990 119 K CA -0.094 55.959 56.287 -0.392 0.000 0.994 119 K CB 1.031 33.261 32.500 -0.450 0.000 0.906 119 K HN 0.761 nan 8.250 nan 0.000 0.488 120 K N 0.065 120.284 120.400 -0.302 0.000 2.353 120 K HA 0.058 4.381 4.320 0.005 0.000 0.195 120 K C -0.564 175.943 176.600 -0.155 0.000 1.031 120 K CA -0.138 56.053 56.287 -0.160 0.000 1.079 120 K CB 0.357 32.792 32.500 -0.108 0.000 0.857 120 K HN 0.765 nan 8.250 nan 0.000 0.535 121 S N -0.052 115.519 115.700 -0.214 0.000 2.744 121 S HA 0.117 4.590 4.470 0.005 0.000 0.284 121 S C -1.779 172.708 174.600 -0.189 0.000 0.979 121 S CA -1.149 56.956 58.200 -0.159 0.000 0.870 121 S CB 0.574 63.706 63.200 -0.113 0.000 1.094 121 S HN 0.423 nan 8.310 nan 0.000 0.458 122 E N 0.863 120.982 120.200 -0.135 0.000 2.429 122 E HA 0.869 5.222 4.350 0.005 0.000 0.276 122 E C -0.863 175.685 176.600 -0.087 0.000 0.953 122 E CA -1.332 54.992 56.400 -0.126 0.000 0.787 122 E CB 2.305 31.934 29.700 -0.118 0.000 1.307 122 E HN 1.128 nan 8.360 nan 0.000 0.458 123 R N -0.471 119.980 120.500 -0.081 0.000 2.765 123 R HA 0.396 4.739 4.340 0.005 0.000 0.277 123 R C -1.626 174.631 176.300 -0.071 0.000 1.028 123 R CA -0.911 55.149 56.100 -0.065 0.000 0.860 123 R CB 1.309 31.576 30.300 -0.056 0.000 1.270 123 R HN 0.415 nan 8.270 nan 0.000 0.484 124 T N 2.696 117.213 114.554 -0.062 0.000 2.756 124 T HA 0.375 4.728 4.350 0.005 0.000 0.290 124 T C -0.033 174.626 174.700 -0.068 0.000 0.985 124 T CA -0.661 61.397 62.100 -0.070 0.000 0.955 124 T CB 0.462 69.297 68.868 -0.055 0.000 0.930 124 T HN 0.278 nan 8.240 nan 0.000 0.451 125 L N 4.558 125.728 121.223 -0.089 0.000 2.313 125 L HA 0.408 4.751 4.340 0.005 0.000 0.282 125 L C 0.920 177.743 176.870 -0.078 0.000 1.092 125 L CA -0.733 54.057 54.840 -0.083 0.000 0.831 125 L CB 0.212 42.205 42.059 -0.110 0.000 1.159 125 L HN 0.292 nan 8.230 nan 0.000 0.442 126 R N 2.093 122.561 120.500 -0.053 0.000 2.500 126 R HA 0.205 4.548 4.340 0.005 0.000 0.277 126 R C -0.078 176.201 176.300 -0.035 0.000 1.026 126 R CA -0.795 55.281 56.100 -0.041 0.000 1.058 126 R CB 0.772 31.055 30.300 -0.028 0.000 1.078 126 R HN 0.560 nan 8.270 nan 0.000 0.509 127 E N 1.996 122.181 120.200 -0.024 0.000 2.585 127 E HA -0.174 4.179 4.350 0.005 0.000 0.252 127 E C -0.159 176.434 176.600 -0.013 0.000 0.981 127 E CA 0.484 56.878 56.400 -0.010 0.000 0.943 127 E CB 0.111 29.818 29.700 0.012 0.000 0.923 127 E HN 0.429 nan 8.360 nan 0.000 0.486 128 N N 1.732 120.420 118.700 -0.019 0.000 2.994 128 N HA -0.201 4.542 4.740 0.005 0.000 0.221 128 N C -0.491 175.006 175.510 -0.021 0.000 0.900 128 N CA 0.855 53.888 53.050 -0.028 0.000 1.008 128 N CB -0.667 37.801 38.487 -0.031 0.000 1.053 128 N HN 0.664 nan 8.380 nan 0.000 0.580 129 Q N 0.804 120.592 119.800 -0.020 0.000 2.312 129 Q HA 0.377 4.721 4.340 0.005 0.000 0.236 129 Q C -0.600 175.397 176.000 -0.004 0.000 0.965 129 Q CA -0.007 55.789 55.803 -0.011 0.000 0.894 129 Q CB 1.600 30.329 28.738 -0.015 0.000 1.225 129 Q HN 0.402 nan 8.270 nan 0.000 0.478 130 C N 2.691 122.003 119.300 0.019 0.000 2.346 130 C HA 0.853 5.316 4.460 0.005 0.000 0.326 130 C C -0.284 174.752 174.990 0.077 0.000 1.224 130 C CA -0.200 58.846 59.018 0.047 0.000 1.408 130 C CB 0.013 27.795 27.740 0.070 0.000 2.089 130 C HN 0.817 nan 8.230 nan 0.000 0.456 131 A N 4.693 127.551 122.820 0.063 0.000 2.269 131 A HA 0.854 5.177 4.320 0.005 0.000 0.327 131 A C -1.483 176.170 177.584 0.116 0.000 1.112 131 A CA -0.458 51.621 52.037 0.070 0.000 0.865 131 A CB 0.920 19.930 19.000 0.016 0.000 1.227 131 A HN 1.213 nan 8.150 nan 0.000 0.498 132 Y N -0.527 119.718 120.300 -0.092 0.000 2.534 132 Y HA 0.737 5.290 4.550 0.005 0.000 0.345 132 Y C -1.146 174.619 175.900 -0.225 0.000 1.031 132 Y CA -0.847 57.103 58.100 -0.250 0.000 1.022 132 Y CB 1.566 39.835 38.460 -0.318 0.000 1.292 132 Y HN 0.795 nan 8.280 nan 0.000 0.459 133 I N 4.502 124.358 120.570 -1.190 0.000 2.918 133 I HA 0.456 4.629 4.170 0.005 0.000 0.301 133 I C -2.113 173.362 176.117 -1.070 0.000 1.312 133 I CA -0.648 60.069 61.300 -0.971 0.000 1.007 133 I CB 2.247 39.823 38.000 -0.706 0.000 1.281 133 I HN 0.955 nan 8.210 nan 0.000 0.440 134 N N 2.242 120.587 118.700 -0.592 0.000 2.825 134 N HA 0.371 5.114 4.740 0.005 0.000 0.253 134 N C -0.637 174.833 175.510 -0.067 0.000 1.426 134 N CA -0.645 52.227 53.050 -0.297 0.000 0.851 134 N CB 0.951 39.325 38.487 -0.188 0.000 1.470 134 N HN 0.328 nan 8.380 nan 0.000 0.517 135 D N -0.052 120.381 120.400 0.055 0.000 2.104 135 D HA -0.116 4.527 4.640 0.005 0.000 0.194 135 D C 1.297 177.716 176.300 0.199 0.000 0.994 135 D CA 1.704 55.849 54.000 0.242 0.000 0.830 135 D CB -0.386 40.545 40.800 0.219 0.000 0.959 135 D HN 0.548 nan 8.370 nan 0.000 0.452 136 S N 0.199 115.929 115.700 0.050 0.000 2.372 136 S HA -0.188 4.285 4.470 0.005 0.000 0.227 136 S C 2.150 176.789 174.600 0.064 0.000 1.044 136 S CA 0.849 59.062 58.200 0.021 0.000 1.050 136 S CB -0.312 62.892 63.200 0.006 0.000 0.901 136 S HN 0.301 nan 8.310 nan 0.000 0.447 137 I N 0.610 121.211 120.570 0.051 0.000 2.113 137 I HA 0.056 4.229 4.170 0.005 0.000 0.238 137 I C 1.498 177.656 176.117 0.069 0.000 1.070 137 I CA 0.991 62.312 61.300 0.035 0.000 1.332 137 I CB -0.536 37.450 38.000 -0.023 0.000 1.044 137 I HN 0.481 nan 8.210 nan 0.000 0.402 138 G N -0.593 108.253 108.800 0.076 0.000 2.345 138 G HA2 0.311 4.274 3.960 0.005 0.000 0.285 138 G HA3 0.311 4.274 3.960 0.005 0.000 0.285 138 G C -1.321 173.479 174.900 -0.168 0.000 1.297 138 G CA -0.893 44.222 45.100 0.025 0.000 0.875 138 G HN 0.010 nan 8.290 nan 0.000 0.506 139 L N 0.313 121.332 121.223 -0.341 0.000 2.397 139 L HA 0.864 5.207 4.340 0.005 0.000 0.266 139 L C 0.574 177.394 176.870 -0.084 0.000 1.040 139 L CA -1.052 53.571 54.840 -0.363 0.000 0.800 139 L CB 1.835 43.504 42.059 -0.650 0.000 1.324 139 L HN 1.011 nan 8.230 nan 0.000 0.469 140 H N -1.750 117.221 119.070 -0.165 0.000 3.003 140 H HA 0.578 5.137 4.556 0.006 0.000 0.327 140 H C -1.484 173.803 175.328 -0.067 0.000 1.353 140 H CA -1.267 54.748 56.048 -0.055 0.000 1.142 140 H CB 1.692 31.415 29.762 -0.065 0.000 1.864 140 H HN 0.403 nan 8.280 nan 0.000 0.529 141 R N 1.270 121.828 120.500 0.096 0.000 2.664 141 R HA 0.589 4.932 4.340 0.005 0.000 0.286 141 R C -1.287 174.922 176.300 -0.151 0.000 0.967 141 R CA -1.151 54.988 56.100 0.065 0.000 0.933 141 R CB 2.764 33.197 30.300 0.221 0.000 1.146 141 R HN 0.359 nan 8.270 nan 0.000 0.468 142 V N 2.089 121.954 119.914 -0.082 0.000 2.604 142 V HA 0.427 4.550 4.120 0.005 0.000 0.305 142 V C -0.593 175.395 176.094 -0.175 0.000 1.043 142 V CA -0.665 61.495 62.300 -0.233 0.000 0.888 142 V CB 1.954 33.644 31.823 -0.222 0.000 0.995 142 V HN 0.789 nan 8.190 nan 0.000 0.429 143 E N 2.405 122.435 120.200 -0.283 0.000 2.321 143 E HA 0.252 4.605 4.350 0.005 0.000 0.281 143 E C -1.301 175.159 176.600 -0.233 0.000 0.910 143 E CA -0.781 55.530 56.400 -0.149 0.000 0.770 143 E CB 2.021 31.706 29.700 -0.025 0.000 1.225 143 E HN 0.619 nan 8.360 nan 0.000 0.417 144 N N 2.382 120.999 118.700 -0.138 0.000 2.439 144 N HA 0.031 4.774 4.740 0.005 0.000 0.243 144 N C 0.673 176.163 175.510 -0.034 0.000 1.088 144 N CA -0.253 52.725 53.050 -0.120 0.000 0.940 144 N CB 1.091 39.586 38.487 0.013 0.000 1.180 144 N HN 0.410 nan 8.380 nan 0.000 0.505 145 V N 0.968 120.853 119.914 -0.047 0.000 3.383 145 V HA 0.033 4.156 4.120 0.005 0.000 0.272 145 V C 1.080 177.177 176.094 0.006 0.000 1.181 145 V CA 0.152 62.446 62.300 -0.011 0.000 1.171 145 V CB -1.085 30.739 31.823 0.001 0.000 0.800 145 V HN 0.505 nan 8.190 nan 0.000 0.515 146 S N -0.202 115.498 115.700 -0.000 0.000 2.572 146 S HA 0.194 4.667 4.470 0.005 0.000 0.279 146 S C 0.976 175.560 174.600 -0.025 0.000 1.341 146 S CA -0.225 57.992 58.200 0.028 0.000 1.043 146 S CB 0.177 63.393 63.200 0.026 0.000 0.887 146 S HN 0.665 nan 8.310 nan 0.000 0.516 147 H N 1.974 121.055 119.070 0.019 0.000 2.595 147 H HA 0.144 4.702 4.556 0.004 0.000 0.265 147 H C 0.654 175.989 175.328 0.011 0.000 0.953 147 H CA 0.906 56.967 56.048 0.021 0.000 1.197 147 H CB 0.614 30.387 29.762 0.019 0.000 1.438 147 H HN 0.693 nan 8.280 nan 0.000 0.531 148 T N -0.847 113.767 114.554 0.100 0.000 3.488 148 T HA 0.161 4.514 4.350 0.005 0.000 0.312 148 T C -0.052 174.659 174.700 0.018 0.000 0.931 148 T CA -0.359 61.771 62.100 0.051 0.000 0.982 148 T CB 1.078 69.979 68.868 0.054 0.000 1.198 148 T HN -0.015 nan 8.240 nan 0.000 0.545 149 E N 2.823 123.033 120.200 0.017 0.000 2.275 149 E HA 0.423 4.776 4.350 0.005 0.000 0.270 149 E C -3.068 173.545 176.600 0.021 0.000 0.882 149 E CA -2.180 54.228 56.400 0.013 0.000 0.758 149 E CB 3.078 32.795 29.700 0.028 0.000 1.195 149 E HN 0.079 nan 8.360 nan 0.000 0.419 150 P HA 0.405 nan 4.420 nan 0.000 0.288 150 P C -1.110 176.328 177.300 0.230 0.000 1.267 150 P CA -0.476 62.700 63.100 0.127 0.000 0.815 150 P CB 1.466 33.178 31.700 0.021 0.000 0.989 151 A N 2.829 125.845 122.820 0.326 0.000 2.330 151 A HA 0.719 5.042 4.320 0.005 0.000 0.329 151 A C -0.870 176.993 177.584 0.464 0.000 1.135 151 A CA -0.726 51.485 52.037 0.291 0.000 0.817 151 A CB 1.253 20.304 19.000 0.084 0.000 1.269 151 A HN 0.336 nan 8.150 nan 0.000 0.469 152 V N 1.566 121.657 119.914 0.295 0.000 2.577 152 V HA 0.635 4.758 4.120 0.005 0.000 0.303 152 V C -0.211 175.928 176.094 0.075 0.000 1.042 152 V CA -0.271 62.123 62.300 0.157 0.000 0.872 152 V CB 1.736 33.481 31.823 -0.130 0.000 0.998 152 V HN 1.166 nan 8.190 nan 0.000 0.423 153 S N 4.774 120.606 115.700 0.219 0.000 2.526 153 S HA 0.828 5.301 4.470 0.005 0.000 0.293 153 S C -1.145 173.588 174.600 0.221 0.000 1.092 153 S CA -0.732 57.599 58.200 0.217 0.000 0.980 153 S CB 2.066 65.532 63.200 0.443 0.000 1.048 153 S HN 0.644 nan 8.310 nan 0.000 0.483 154 L N 3.596 124.874 121.223 0.093 0.000 2.272 154 L HA 0.535 4.878 4.340 0.005 0.000 0.289 154 L C -0.661 176.271 176.870 0.103 0.000 1.032 154 L CA 0.035 54.918 54.840 0.072 0.000 0.810 154 L CB 0.458 42.503 42.059 -0.024 0.000 1.205 154 L HN 0.861 nan 8.230 nan 0.000 0.422 155 H N 5.509 124.535 119.070 -0.073 0.000 2.529 155 H HA 0.492 5.051 4.556 0.005 0.000 0.348 155 H C -1.194 173.938 175.328 -0.327 0.000 1.152 155 H CA -0.936 55.000 56.048 -0.187 0.000 1.202 155 H CB 2.678 32.360 29.762 -0.134 0.000 1.562 155 H HN 0.534 nan 8.280 nan 0.000 0.515 156 L N 3.381 124.395 121.223 -0.348 0.000 2.381 156 L HA 0.374 4.718 4.340 0.005 0.000 0.274 156 L C -1.825 174.860 176.870 -0.309 0.000 0.988 156 L CA -0.774 53.884 54.840 -0.303 0.000 0.824 156 L CB 0.952 42.843 42.059 -0.280 0.000 1.263 156 L HN 0.536 nan 8.230 nan 0.000 0.410 157 Y N 3.022 123.460 120.300 0.230 0.000 2.373 157 Y HA 0.610 5.163 4.550 0.005 0.000 0.336 157 Y C -0.150 175.961 175.900 0.352 0.000 0.979 157 Y CA -0.769 57.542 58.100 0.353 0.000 1.080 157 Y CB 2.387 40.933 38.460 0.143 0.000 1.190 157 Y HN 0.484 nan 8.280 nan 0.000 0.446 158 S N 4.836 120.925 115.700 0.649 0.000 2.614 158 S HA 0.634 5.107 4.470 0.005 0.000 0.275 158 S C -3.114 171.827 174.600 0.568 0.000 1.161 158 S CA -1.494 57.026 58.200 0.533 0.000 0.969 158 S CB 1.422 64.909 63.200 0.478 0.000 1.059 158 S HN 0.235 nan 8.310 nan 0.000 0.482 159 P HA 0.287 nan 4.420 nan 0.000 0.272 159 P C -2.580 174.971 177.300 0.419 0.000 1.240 159 P CA -1.099 62.211 63.100 0.350 0.000 0.791 159 P CB -0.086 31.768 31.700 0.256 0.000 0.978 160 P HA 0.074 nan 4.420 nan 0.000 0.267 160 P C -1.102 176.384 177.300 0.310 0.000 1.200 160 P CA 0.584 63.839 63.100 0.258 0.000 0.772 160 P CB 0.042 31.840 31.700 0.164 0.000 0.855 161 F N -0.507 119.509 119.950 0.109 0.000 2.615 161 F HA 0.449 4.979 4.527 0.005 0.000 0.312 161 F C -0.390 175.374 175.800 -0.059 0.000 1.119 161 F CA -1.027 56.984 58.000 0.019 0.000 0.979 161 F CB 0.952 39.952 39.000 0.001 0.000 1.266 161 F HN 0.148 nan 8.300 nan 0.000 0.444 162 D N -0.854 119.566 120.400 0.032 0.000 2.454 162 D HA 0.146 4.789 4.640 0.005 0.000 0.214 162 D C 0.581 176.842 176.300 -0.065 0.000 1.088 162 D CA 0.611 54.531 54.000 -0.134 0.000 0.855 162 D CB 0.380 41.073 40.800 -0.178 0.000 1.025 162 D HN 0.650 nan 8.370 nan 0.000 0.502 163 T N -0.851 113.719 114.554 0.027 0.000 2.929 163 T HA 0.695 5.048 4.350 0.005 0.000 0.284 163 T C 0.096 174.774 174.700 -0.037 0.000 1.014 163 T CA -0.729 61.341 62.100 -0.049 0.000 1.051 163 T CB 1.724 70.538 68.868 -0.091 0.000 1.028 163 T HN 0.486 nan 8.240 nan 0.000 0.485 164 C N 0.816 120.019 119.300 -0.162 0.000 3.292 164 C HA 0.672 5.135 4.460 0.005 0.000 0.338 164 C C -0.874 173.930 174.990 -0.311 0.000 1.323 164 C CA -1.244 57.647 59.018 -0.212 0.000 1.232 164 C CB -0.183 27.534 27.740 -0.039 0.000 1.517 164 C HN 1.154 nan 8.230 nan 0.000 0.470 165 H N 0.374 119.416 119.070 -0.046 0.000 2.488 165 H HA 0.786 5.345 4.556 0.005 0.000 0.347 165 H C 0.400 175.609 175.328 -0.198 0.000 1.174 165 H CA 0.698 56.620 56.048 -0.210 0.000 1.307 165 H CB 1.175 30.672 29.762 -0.441 0.000 1.517 165 H HN 1.122 nan 8.280 nan 0.000 0.554 166 A N 1.787 124.487 122.820 -0.199 0.000 2.355 166 A HA 0.662 4.985 4.320 0.005 0.000 0.324 166 A C -1.383 175.973 177.584 -0.379 0.000 1.117 166 A CA -0.600 51.390 52.037 -0.079 0.000 0.785 166 A CB 0.569 19.558 19.000 -0.018 0.000 1.254 166 A HN 0.544 nan 8.150 nan 0.000 0.453 167 F N 0.605 120.529 119.950 -0.043 0.000 2.507 167 F HA 0.354 4.884 4.527 0.005 0.000 0.325 167 F C 0.017 175.753 175.800 -0.105 0.000 1.116 167 F CA -0.546 57.399 58.000 -0.092 0.000 0.930 167 F CB 2.052 40.932 39.000 -0.200 0.000 1.146 167 F HN 0.641 nan 8.300 nan 0.000 0.447 168 D N 2.534 122.989 120.400 0.091 0.000 2.339 168 D HA 0.019 4.662 4.640 0.005 0.000 0.256 168 D C 0.931 177.212 176.300 -0.033 0.000 1.214 168 D CA 0.261 54.274 54.000 0.022 0.000 0.877 168 D CB 1.188 42.005 40.800 0.029 0.000 1.111 168 D HN 0.644 nan 8.370 nan 0.000 0.478 169 Q N 2.731 122.472 119.800 -0.099 0.000 2.443 169 Q HA -0.133 4.210 4.340 0.005 0.000 0.213 169 Q C 0.854 176.809 176.000 -0.076 0.000 0.982 169 Q CA 0.892 56.593 55.803 -0.170 0.000 0.894 169 Q CB 0.296 28.933 28.738 -0.169 0.000 0.947 169 Q HN 0.354 nan 8.270 nan 0.000 0.480 170 R N -1.415 119.066 120.500 -0.032 0.000 2.290 170 R HA 0.056 4.399 4.340 0.005 0.000 0.197 170 R C 1.695 177.998 176.300 0.005 0.000 0.913 170 R CA 1.281 57.376 56.100 -0.009 0.000 1.040 170 R CB 0.448 30.744 30.300 -0.006 0.000 0.992 170 R HN 0.351 nan 8.270 nan 0.000 0.500 171 T N -5.760 108.804 114.554 0.017 0.000 2.992 171 T HA 0.218 4.571 4.350 0.005 0.000 0.255 171 T C 1.287 176.033 174.700 0.078 0.000 0.938 171 T CA 0.754 62.882 62.100 0.046 0.000 0.895 171 T CB 0.817 69.716 68.868 0.053 0.000 1.221 171 T HN 0.221 nan 8.240 nan 0.000 0.512 172 G N 1.237 110.087 108.800 0.084 0.000 2.199 172 G HA2 -0.276 3.687 3.960 0.005 0.000 0.254 172 G HA3 -0.276 3.687 3.960 0.005 0.000 0.254 172 G C -0.010 175.016 174.900 0.209 0.000 0.982 172 G CA 0.391 45.566 45.100 0.126 0.000 0.632 172 G HN 1.052 nan 8.290 nan 0.000 0.529 173 H N 1.911 121.017 119.070 0.060 0.000 2.948 173 H HA 0.479 5.038 4.556 0.005 0.000 0.351 173 H C 0.851 176.144 175.328 -0.059 0.000 1.079 173 H CA 1.172 57.228 56.048 0.013 0.000 1.407 173 H CB 0.481 30.232 29.762 -0.017 0.000 1.373 173 H HN 0.538 nan 8.280 nan 0.000 0.605 174 K N 3.358 123.489 120.400 -0.449 0.000 2.375 174 K HA 0.355 4.678 4.320 0.005 0.000 0.249 174 K C -1.292 175.084 176.600 -0.375 0.000 0.942 174 K CA -1.229 54.701 56.287 -0.595 0.000 0.806 174 K CB 1.963 33.939 32.500 -0.873 0.000 1.227 174 K HN 0.787 nan 8.250 nan 0.000 0.430 175 N N 1.548 120.101 118.700 -0.245 0.000 2.235 175 N HA 0.190 4.933 4.740 0.005 0.000 0.293 175 N C -1.515 173.971 175.510 -0.039 0.000 1.083 175 N CA -0.925 52.082 53.050 -0.071 0.000 0.801 175 N CB 2.545 41.026 38.487 -0.011 0.000 1.559 175 N HN 0.625 nan 8.380 nan 0.000 0.472 176 K N 1.198 121.594 120.400 -0.007 0.000 2.249 176 K HA 0.372 4.695 4.320 0.005 0.000 0.280 176 K C -1.047 175.470 176.600 -0.138 0.000 1.033 176 K CA -0.453 55.748 56.287 -0.143 0.000 0.946 176 K CB 0.793 33.215 32.500 -0.130 0.000 1.005 176 K HN 0.420 nan 8.250 nan 0.000 0.469 177 V N 3.277 123.085 119.914 -0.177 0.000 2.656 177 V HA 0.306 4.429 4.120 0.005 0.000 0.307 177 V C -0.131 175.876 176.094 -0.145 0.000 1.051 177 V CA -0.794 61.423 62.300 -0.138 0.000 0.893 177 V CB 2.023 33.771 31.823 -0.125 0.000 0.999 177 V HN 0.905 nan 8.190 nan 0.000 0.426 181 F N 2.228 122.126 119.950 -0.087 0.000 2.405 181 F HA 0.491 5.021 4.527 0.005 0.000 0.355 181 F C 1.751 177.521 175.800 -0.051 0.000 1.121 181 F CA -0.836 57.113 58.000 -0.085 0.000 1.112 181 F CB 1.123 40.049 39.000 -0.122 0.000 1.126 181 F HN 0.968 nan 8.300 nan 0.000 0.481 182 H N 1.392 120.509 119.070 0.079 0.000 2.319 182 H HA -0.050 4.509 4.556 0.005 0.000 0.299 182 H C 0.773 176.111 175.328 0.017 0.000 1.092 182 H CA 1.819 57.873 56.048 0.009 0.000 1.302 182 H CB 0.408 30.153 29.762 -0.028 0.000 1.373 182 H HN 0.449 nan 8.280 nan 0.000 0.497 183 S N -1.101 114.646 115.700 0.079 0.000 2.627 183 S HA 0.583 5.056 4.470 0.005 0.000 0.283 183 S C -1.699 172.808 174.600 -0.156 0.000 1.127 183 S CA -0.972 57.207 58.200 -0.035 0.000 0.863 183 S CB 1.324 64.543 63.200 0.031 0.000 1.121 183 S HN 0.325 nan 8.310 nan 0.000 0.479 184 K N 2.001 122.255 120.400 -0.243 0.000 2.601 184 K HA 0.444 4.767 4.320 0.005 0.000 0.249 184 K C -1.490 174.820 176.600 -0.482 0.000 0.966 184 K CA -0.585 55.304 56.287 -0.664 0.000 0.827 184 K CB 1.036 33.101 32.500 -0.725 0.000 1.178 184 K HN 0.594 nan 8.250 nan 0.000 0.437 185 F N 1.219 121.198 119.950 0.048 0.000 3.080 185 F HA -0.220 4.310 4.527 0.005 0.000 0.292 185 F C 0.951 176.848 175.800 0.162 0.000 0.891 185 F CA 1.045 59.134 58.000 0.148 0.000 1.086 185 F CB -2.375 36.660 39.000 0.058 0.000 1.095 185 F HN 1.020 nan 8.300 nan 0.000 0.633 186 G N -0.369 108.592 108.800 0.269 0.000 2.176 186 G HA2 -0.188 3.775 3.960 0.005 0.000 0.252 186 G HA3 -0.188 3.775 3.960 0.005 0.000 0.252 186 G C -0.194 174.743 174.900 0.063 0.000 1.024 186 G CA 0.053 45.207 45.100 0.091 0.000 0.755 186 G HN 0.570 nan 8.290 nan 0.000 0.507 187 I N -0.467 120.141 120.570 0.064 0.000 2.534 187 I HA 0.412 4.585 4.170 0.005 0.000 0.288 187 I C 0.509 176.621 176.117 -0.010 0.000 1.077 187 I CA -1.623 59.697 61.300 0.034 0.000 1.051 187 I CB 1.789 39.824 38.000 0.059 0.000 1.234 187 I HN 0.198 nan 8.210 nan 0.000 0.425 188 R N 4.009 124.489 120.500 -0.034 0.000 2.570 188 R HA 0.272 4.615 4.340 0.005 0.000 0.277 188 R C -0.097 176.144 176.300 -0.098 0.000 1.039 188 R CA 0.514 56.549 56.100 -0.109 0.000 1.065 188 R CB 0.277 30.509 30.300 -0.113 0.000 0.964 188 R HN 0.765 nan 8.270 nan 0.000 0.428 189 T N 3.168 117.640 114.554 -0.136 0.000 3.317 189 T HA 0.410 4.763 4.350 0.005 0.000 0.361 189 T C -2.233 172.418 174.700 -0.081 0.000 1.499 189 T CA -1.553 60.500 62.100 -0.077 0.000 1.529 189 T CB 0.754 69.598 68.868 -0.041 0.000 0.997 189 T HN 0.450 nan 8.240 nan 0.000 0.624 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 190 P CB 0.000 31.668 31.700 -0.054 0.000 0.726