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 2h8k_1_A DATA FIRST_RESID 18 DATA SEQUENCE FNIMEVDGVP TLILSKEWWE KVCNFQAKPD DLILATYPKS GTTWMHEILD DATA SEQUENCE MILNXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXQLIKTH DATA SEQUENCE LPSHLIPPSI WKENCKIVYV ARNPKDCLVS YYHFHRMASF MPDPQNLEEF DATA SEQUENCE YEKFMSGKVV GGSWFDHVKG WWAAKDMHRI LYLFYEDIKK DPKREIEKIL DATA SEQUENCE KFLEKDISEE ILNKIIYHTS FDVMKQNPMT NYTTLPTSIM DHSISPFMRK DATA SEQUENCE GMPGDWKNYF TVAQNEEFDK DYQKKMAGST LTFRT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.833 175.800 0.055 0.000 0.967 18 F CA 0.000 58.027 58.000 0.046 0.000 1.383 18 F CB 0.000 39.025 39.000 0.041 0.000 1.145 19 N N 0.854 119.732 118.700 0.296 0.000 2.549 19 N HA 0.676 5.415 4.740 -0.001 0.000 0.281 19 N C -0.254 175.351 175.510 0.158 0.000 1.084 19 N CA 0.619 53.776 53.050 0.178 0.000 0.862 19 N CB 1.865 40.437 38.487 0.142 0.000 1.333 19 N HN 0.464 nan 8.380 nan 0.000 0.523 20 I N -0.486 120.162 120.570 0.131 0.000 4.442 20 I HA 1.008 5.178 4.170 -0.001 0.000 0.209 20 I C 0.064 176.238 176.117 0.095 0.000 1.016 20 I CA -0.644 60.723 61.300 0.111 0.000 1.579 20 I CB 0.096 38.147 38.000 0.085 0.000 1.300 20 I HN 0.491 nan 8.210 nan 0.000 0.409 21 M N -0.131 119.500 119.600 0.052 0.000 2.490 21 M HA 0.837 5.316 4.480 -0.001 0.000 0.286 21 M C -0.576 175.696 176.300 -0.048 0.000 1.185 21 M CA -0.116 55.196 55.300 0.018 0.000 0.912 21 M CB 0.106 32.737 32.600 0.051 0.000 1.744 21 M HN 2.493 nan 8.290 nan 0.000 0.494 22 E N 0.778 120.962 120.200 -0.027 0.000 2.259 22 E HA 0.908 5.258 4.350 -0.001 0.000 0.281 22 E C -0.361 176.167 176.600 -0.121 0.000 1.027 22 E CA -0.010 56.368 56.400 -0.037 0.000 0.838 22 E CB 0.762 30.478 29.700 0.028 0.000 1.066 22 E HN 2.625 nan 8.360 nan 0.000 0.401 23 V N 0.332 120.124 119.914 -0.203 0.000 3.156 23 V HA 0.807 4.926 4.120 -0.001 0.000 0.311 23 V C -0.786 175.195 176.094 -0.188 0.000 1.208 23 V CA -0.595 61.520 62.300 -0.308 0.000 1.063 23 V CB 2.631 34.112 31.823 -0.570 0.000 1.098 23 V HN 0.633 nan 8.190 nan 0.000 0.452 24 D N 0.254 120.551 120.400 -0.173 0.000 2.714 24 D HA 0.461 5.100 4.640 -0.001 0.000 0.264 24 D C 0.764 177.035 176.300 -0.049 0.000 1.231 24 D CA 0.521 54.471 54.000 -0.084 0.000 0.802 24 D CB 0.956 41.721 40.800 -0.058 0.000 1.319 24 D HN 0.806 nan 8.370 nan 0.000 0.528 25 G N 0.814 109.589 108.800 -0.043 0.000 2.408 25 G HA2 0.367 4.326 3.960 -0.001 0.000 0.213 25 G HA3 0.367 4.326 3.960 -0.001 0.000 0.213 25 G C 0.778 175.682 174.900 0.008 0.000 1.177 25 G CA 1.114 46.208 45.100 -0.010 0.000 0.802 25 G HN 0.593 nan 8.290 nan 0.000 0.533 26 V N -0.059 119.857 119.914 0.003 0.000 2.891 26 V HA 0.596 4.716 4.120 -0.001 0.000 0.304 26 V C -2.620 173.471 176.094 -0.005 0.000 1.171 26 V CA -2.188 60.127 62.300 0.025 0.000 0.943 26 V CB 2.252 34.092 31.823 0.029 0.000 1.037 26 V HN -0.003 nan 8.190 nan 0.000 0.427 27 P HA 0.449 nan 4.420 nan 0.000 0.259 27 P C -0.059 177.215 177.300 -0.043 0.000 1.163 27 P CA 1.573 64.649 63.100 -0.040 0.000 0.760 27 P CB 0.233 31.895 31.700 -0.065 0.000 0.762 28 T N 1.862 116.380 114.554 -0.060 0.000 2.802 28 T HA 0.542 4.891 4.350 -0.001 0.000 0.311 28 T C -0.708 173.946 174.700 -0.076 0.000 1.405 28 T CA -0.777 61.287 62.100 -0.060 0.000 1.016 28 T CB 0.775 69.608 68.868 -0.059 0.000 1.352 28 T HN 0.222 nan 8.240 nan 0.000 0.498 29 L N 2.116 123.306 121.223 -0.054 0.000 2.257 29 L HA 0.698 5.038 4.340 -0.001 0.000 0.290 29 L C 0.517 177.357 176.870 -0.051 0.000 1.044 29 L CA -0.889 53.924 54.840 -0.045 0.000 0.810 29 L CB 0.698 42.752 42.059 -0.009 0.000 1.193 29 L HN 0.845 nan 8.230 nan 0.000 0.425 30 I N 2.696 123.211 120.570 -0.091 0.000 2.392 30 I HA 0.703 4.872 4.170 -0.001 0.000 0.295 30 I C 0.532 176.678 176.117 0.049 0.000 0.985 30 I CA -0.847 60.423 61.300 -0.050 0.000 1.221 30 I CB 1.263 39.142 38.000 -0.201 0.000 1.366 30 I HN 0.550 nan 8.210 nan 0.000 0.467 31 L N 4.526 125.812 121.223 0.106 0.000 2.534 31 L HA 0.607 4.946 4.340 -0.001 0.000 0.271 31 L C 1.730 178.735 176.870 0.224 0.000 1.178 31 L CA 0.530 55.454 54.840 0.141 0.000 0.907 31 L CB -1.337 40.798 42.059 0.126 0.000 1.164 31 L HN 1.901 nan 8.230 nan 0.000 0.482 32 S N 2.886 118.719 115.700 0.222 0.000 2.378 32 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 32 S C 2.374 177.182 174.600 0.347 0.000 1.052 32 S CA 3.511 61.892 58.200 0.301 0.000 1.084 32 S CB -0.599 62.729 63.200 0.214 0.000 0.950 32 S HN 1.660 nan 8.310 nan 0.000 0.440 33 K N -0.062 120.494 120.400 0.261 0.000 1.985 33 K HA 0.048 4.367 4.320 -0.001 0.000 0.210 33 K C 2.383 179.160 176.600 0.294 0.000 1.047 33 K CA 2.490 58.951 56.287 0.289 0.000 0.932 33 K CB -1.981 30.642 32.500 0.207 0.000 0.716 33 K HN 0.881 nan 8.250 nan 0.000 0.439 34 E N 0.197 120.534 120.200 0.227 0.000 2.086 34 E HA -0.252 4.097 4.350 -0.001 0.000 0.200 34 E C 1.929 178.661 176.600 0.221 0.000 1.012 34 E CA 1.872 58.383 56.400 0.184 0.000 0.812 34 E CB -1.239 28.562 29.700 0.168 0.000 0.743 34 E HN 0.795 nan 8.360 nan 0.000 0.453 35 W N -1.012 120.352 121.300 0.106 0.000 2.388 35 W HA -0.111 4.548 4.660 -0.001 0.000 0.294 35 W C 2.182 178.775 176.519 0.122 0.000 1.212 35 W CA 1.277 58.679 57.345 0.094 0.000 1.271 35 W CB -0.342 29.176 29.460 0.098 0.000 1.126 35 W HN 0.495 nan 8.180 nan 0.000 0.535 36 W N 2.463 123.658 121.300 -0.175 0.000 2.388 36 W HA -0.142 4.518 4.660 -0.001 0.000 0.294 36 W C 2.691 179.062 176.519 -0.246 0.000 1.212 36 W CA 3.612 60.774 57.345 -0.306 0.000 1.271 36 W CB -0.809 28.571 29.460 -0.133 0.000 1.126 36 W HN 0.036 nan 8.180 nan 0.000 0.535 37 E N 1.088 121.116 120.200 -0.287 0.000 2.085 37 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 37 E C 1.738 178.087 176.600 -0.420 0.000 0.994 37 E CA 2.174 58.305 56.400 -0.448 0.000 0.801 37 E CB -0.922 28.682 29.700 -0.160 0.000 0.743 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 K N -0.595 119.621 120.400 -0.307 0.000 2.057 38 K HA 0.034 4.353 4.320 -0.001 0.000 0.207 38 K C 2.464 178.842 176.600 -0.371 0.000 1.049 38 K CA 1.439 57.567 56.287 -0.265 0.000 0.931 38 K CB -0.317 32.099 32.500 -0.139 0.000 0.714 38 K HN 0.414 nan 8.250 nan 0.000 0.440 39 V N 0.885 120.447 119.914 -0.586 0.000 3.052 39 V HA -0.108 4.011 4.120 -0.001 0.000 0.254 39 V C 2.602 178.453 176.094 -0.404 0.000 1.100 39 V CA 1.853 63.846 62.300 -0.511 0.000 1.112 39 V CB -1.592 29.788 31.823 -0.739 0.000 0.738 39 V HN 0.560 nan 8.190 nan 0.000 0.469 40 C N 1.248 120.152 119.300 -0.661 0.000 2.344 40 C HA -0.295 4.165 4.460 -0.001 0.000 0.267 40 C C 2.201 177.003 174.990 -0.314 0.000 1.124 40 C CA 2.756 61.334 59.018 -0.735 0.000 1.819 40 C CB -1.821 25.348 27.740 -0.952 0.000 2.098 40 C HN 0.939 nan 8.230 nan 0.000 0.442 41 N N -0.922 117.643 118.700 -0.224 0.000 2.538 41 N HA 0.489 5.229 4.740 -0.001 0.000 0.291 41 N C -0.048 175.424 175.510 -0.063 0.000 1.323 41 N CA 0.039 53.017 53.050 -0.119 0.000 0.934 41 N CB -0.323 38.088 38.487 -0.128 0.000 1.255 41 N HN 0.818 nan 8.380 nan 0.000 0.509 42 F N 1.769 121.610 119.950 -0.182 0.000 2.578 42 F HA 0.428 4.955 4.527 -0.001 0.000 0.376 42 F C 0.636 176.371 175.800 -0.109 0.000 1.085 42 F CA -0.086 57.825 58.000 -0.147 0.000 1.260 42 F CB 0.448 39.350 39.000 -0.164 0.000 1.095 42 F HN 0.490 nan 8.300 nan 0.000 0.573 43 Q N 4.734 124.008 119.800 -0.877 0.000 2.241 43 Q HA 0.749 5.088 4.340 -0.001 0.000 0.254 43 Q C -1.091 174.342 176.000 -0.946 0.000 0.917 43 Q CA -0.538 54.873 55.803 -0.652 0.000 0.919 43 Q CB 1.457 29.955 28.738 -0.400 0.000 1.237 43 Q HN 1.272 nan 8.270 nan 0.000 0.434 44 A N 1.434 124.020 122.820 -0.389 0.000 2.310 44 A HA 0.742 5.062 4.320 -0.001 0.000 0.304 44 A C 0.311 177.851 177.584 -0.074 0.000 1.231 44 A CA -0.090 51.859 52.037 -0.148 0.000 0.799 44 A CB 0.178 19.256 19.000 0.131 0.000 1.162 44 A HN 1.379 nan 8.150 nan 0.000 0.486 45 K N 3.655 124.015 120.400 -0.066 0.000 2.412 45 K HA 0.441 4.760 4.320 -0.001 0.000 0.281 45 K C -1.962 174.640 176.600 0.002 0.000 1.027 45 K CA -0.830 55.438 56.287 -0.032 0.000 0.989 45 K CB -0.709 31.773 32.500 -0.030 0.000 0.935 45 K HN 0.541 nan 8.250 nan 0.000 0.475 46 P HA -0.197 nan 4.420 nan 0.000 0.215 46 P C 1.433 178.735 177.300 0.004 0.000 1.157 46 P CA 1.935 65.041 63.100 0.010 0.000 0.874 46 P CB -0.101 31.602 31.700 0.005 0.000 0.790 47 D N -0.851 119.545 120.400 -0.006 0.000 2.271 47 D HA -0.089 4.550 4.640 -0.001 0.000 0.207 47 D C 0.868 177.165 176.300 -0.006 0.000 0.983 47 D CA 1.283 55.275 54.000 -0.014 0.000 0.878 47 D CB -1.734 39.057 40.800 -0.015 0.000 0.920 47 D HN 0.443 nan 8.370 nan 0.000 0.479 48 D N -1.004 119.407 120.400 0.017 0.000 2.449 48 D HA 0.464 5.103 4.640 -0.001 0.000 0.236 48 D C 0.099 176.416 176.300 0.028 0.000 1.149 48 D CA 0.159 54.183 54.000 0.041 0.000 0.878 48 D CB 0.668 41.524 40.800 0.092 0.000 1.198 48 D HN 0.551 nan 8.370 nan 0.000 0.446 49 L N 1.798 123.036 121.223 0.026 0.000 2.345 49 L HA 0.606 4.946 4.340 -0.001 0.000 0.274 49 L C 0.230 177.119 176.870 0.032 0.000 0.999 49 L CA -0.461 54.391 54.840 0.021 0.000 0.849 49 L CB 0.876 42.933 42.059 -0.003 0.000 1.220 49 L HN 0.762 nan 8.230 nan 0.000 0.422 50 I N 3.429 124.024 120.570 0.042 0.000 2.472 50 I HA 0.589 4.758 4.170 -0.001 0.000 0.290 50 I C -0.791 175.344 176.117 0.029 0.000 1.016 50 I CA -0.401 60.912 61.300 0.020 0.000 1.348 50 I CB 1.235 39.233 38.000 -0.003 0.000 1.417 50 I HN 0.704 nan 8.210 nan 0.000 0.521 51 L N 5.830 127.058 121.223 0.007 0.000 2.372 51 L HA 0.910 5.250 4.340 -0.001 0.000 0.274 51 L C 0.041 176.890 176.870 -0.036 0.000 0.988 51 L CA -0.620 54.214 54.840 -0.011 0.000 0.833 51 L CB 1.118 43.180 42.059 0.005 0.000 1.236 51 L HN 1.214 nan 8.230 nan 0.000 0.410 52 A N 3.091 125.856 122.820 -0.092 0.000 2.355 52 A HA 0.988 5.308 4.320 -0.001 0.000 0.324 52 A C -0.564 176.917 177.584 -0.171 0.000 1.117 52 A CA 0.120 52.101 52.037 -0.094 0.000 0.785 52 A CB 1.460 20.243 19.000 -0.363 0.000 1.254 52 A HN 0.883 nan 8.150 nan 0.000 0.453 53 T N -1.515 113.050 114.554 0.018 0.000 2.886 53 T HA 0.458 4.807 4.350 -0.001 0.000 0.330 53 T C -0.936 173.779 174.700 0.026 0.000 1.488 53 T CA -0.534 61.477 62.100 -0.148 0.000 1.054 53 T CB 0.332 69.139 68.868 -0.102 0.000 1.348 53 T HN 0.737 nan 8.240 nan 0.000 0.489 54 Y N 3.547 123.689 120.300 -0.264 0.000 2.480 54 Y HA 0.385 4.934 4.550 -0.002 0.000 0.338 54 Y C -2.003 173.533 175.900 -0.607 0.000 1.220 54 Y CA -1.237 56.521 58.100 -0.570 0.000 1.430 54 Y CB 0.713 38.946 38.460 -0.378 0.000 1.311 54 Y HN 0.466 nan 8.280 nan 0.000 0.575 55 P HA -0.105 nan 4.420 nan 0.000 0.267 55 P C -0.838 176.121 177.300 -0.568 0.000 1.200 55 P CA 0.196 62.650 63.100 -1.077 0.000 0.772 55 P CB 0.469 31.496 31.700 -1.122 0.000 0.855 56 K N -0.666 119.506 120.400 -0.380 0.000 3.077 56 K HA -0.151 4.169 4.320 -0.001 0.000 0.264 56 K C 0.488 177.061 176.600 -0.046 0.000 1.008 56 K CA 0.758 56.949 56.287 -0.159 0.000 0.740 56 K CB -2.659 29.775 32.500 -0.110 0.000 1.273 56 K HN 0.561 nan 8.250 nan 0.000 0.477 57 S N -1.381 114.319 115.700 -0.001 0.000 2.819 57 S HA 0.416 4.886 4.470 -0.001 0.000 0.249 57 S C 0.949 175.689 174.600 0.233 0.000 1.030 57 S CA 0.839 59.083 58.200 0.074 0.000 1.052 57 S CB 0.546 63.794 63.200 0.080 0.000 1.017 57 S HN 0.832 nan 8.310 nan 0.000 0.576 58 G N 0.407 109.412 108.800 0.341 0.000 2.183 58 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.168 58 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.168 58 G C 0.706 175.801 174.900 0.324 0.000 1.008 58 G CA 0.357 45.776 45.100 0.531 0.000 0.677 58 G HN 0.443 nan 8.290 nan 0.000 0.498 59 T N 0.408 115.100 114.554 0.231 0.000 2.555 59 T HA -0.182 4.168 4.350 -0.001 0.000 0.264 59 T C 2.292 177.143 174.700 0.251 0.000 1.083 59 T CA 2.404 64.628 62.100 0.207 0.000 1.179 59 T CB -0.739 68.289 68.868 0.266 0.000 0.863 59 T HN 0.379 nan 8.240 nan 0.000 0.412 60 T N 0.044 114.762 114.554 0.274 0.000 2.849 60 T HA -0.139 4.210 4.350 -0.001 0.000 0.270 60 T C 1.511 176.420 174.700 0.348 0.000 1.066 60 T CA 1.420 63.683 62.100 0.272 0.000 1.130 60 T CB -0.404 68.651 68.868 0.310 0.000 0.864 60 T HN 0.507 nan 8.240 nan 0.000 0.481 61 W N 1.016 122.404 121.300 0.147 0.000 2.408 61 W HA 0.074 4.735 4.660 0.002 0.000 0.311 61 W C 1.986 178.556 176.519 0.085 0.000 1.190 61 W CA 0.907 58.315 57.345 0.106 0.000 1.321 61 W CB -1.074 28.436 29.460 0.082 0.000 1.143 61 W HN 0.230 nan 8.180 nan 0.000 0.501 62 M N 0.203 119.869 119.600 0.111 0.000 2.159 62 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 62 M C 2.228 178.532 176.300 0.007 0.000 1.063 62 M CA 2.494 57.728 55.300 -0.109 0.000 1.110 62 M CB -1.471 31.059 32.600 -0.117 0.000 1.374 62 M HN 0.270 nan 8.290 nan 0.000 0.411 63 H N -0.518 118.568 119.070 0.027 0.000 2.267 63 H HA -0.150 4.405 4.556 -0.002 0.000 0.297 63 H C 1.939 177.285 175.328 0.029 0.000 1.080 63 H CA 2.827 58.891 56.048 0.028 0.000 1.278 63 H CB -0.414 29.380 29.762 0.053 0.000 1.365 63 H HN 0.394 nan 8.280 nan 0.000 0.489 64 E N -0.040 120.288 120.200 0.214 0.000 2.265 64 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 64 E C 2.287 178.904 176.600 0.028 0.000 0.996 64 E CA 1.045 57.524 56.400 0.132 0.000 0.832 64 E CB -0.473 29.358 29.700 0.218 0.000 0.756 64 E HN 0.662 nan 8.360 nan 0.000 0.491 65 I N -0.250 120.324 120.570 0.007 0.000 2.286 65 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 65 I C 2.513 178.583 176.117 -0.079 0.000 1.104 65 I CA 1.006 62.280 61.300 -0.043 0.000 1.397 65 I CB -0.244 37.676 38.000 -0.134 0.000 1.072 65 I HN 0.260 nan 8.210 nan 0.000 0.417 66 L N 0.234 121.386 121.223 -0.119 0.000 1.988 66 L HA -0.238 4.101 4.340 -0.001 0.000 0.207 66 L C 2.400 179.177 176.870 -0.154 0.000 1.071 66 L CA 1.516 56.278 54.840 -0.131 0.000 0.744 66 L CB -0.829 41.141 42.059 -0.149 0.000 0.893 66 L HN 0.237 nan 8.230 nan 0.000 0.433 67 D N -0.147 120.100 120.400 -0.255 0.000 2.191 67 D HA -0.242 4.398 4.640 -0.001 0.000 0.195 67 D C 2.226 178.457 176.300 -0.115 0.000 1.003 67 D CA 1.518 55.389 54.000 -0.215 0.000 0.867 67 D CB 0.076 40.714 40.800 -0.270 0.000 0.926 67 D HN 0.095 nan 8.370 nan 0.000 0.450 68 M N -0.307 119.237 119.600 -0.094 0.000 2.064 68 M HA -0.103 4.376 4.480 -0.001 0.000 0.260 68 M C 2.613 178.875 176.300 -0.063 0.000 1.073 68 M CA 0.866 56.121 55.300 -0.074 0.000 1.124 68 M CB -0.882 31.686 32.600 -0.053 0.000 1.326 68 M HN 0.117 nan 8.290 nan 0.000 0.410 69 I N 0.428 120.965 120.570 -0.056 0.000 2.185 69 I HA -0.353 3.816 4.170 -0.001 0.000 0.246 69 I C 2.302 178.393 176.117 -0.044 0.000 1.088 69 I CA 1.323 62.598 61.300 -0.042 0.000 1.347 69 I CB -0.336 37.643 38.000 -0.036 0.000 1.041 69 I HN 0.229 nan 8.210 nan 0.000 0.415 70 L N 0.179 121.369 121.223 -0.055 0.000 2.013 70 L HA -0.081 4.258 4.340 -0.001 0.000 0.204 70 L C 1.772 178.616 176.870 -0.044 0.000 1.081 70 L CA 1.248 56.059 54.840 -0.049 0.000 0.751 70 L CB -1.385 40.640 42.059 -0.056 0.000 0.901 70 L HN 0.377 nan 8.230 nan 0.000 0.440 113 L N 0.863 122.102 121.223 0.027 0.000 2.298 113 L HA 1.015 5.354 4.340 -0.001 0.000 0.284 113 L C 0.648 177.550 176.870 0.053 0.000 1.013 113 L CA -0.351 54.505 54.840 0.026 0.000 0.824 113 L CB 0.453 42.506 42.059 -0.010 0.000 1.221 113 L HN 2.057 nan 8.230 nan 0.000 0.418 114 I N 1.767 122.359 120.570 0.037 0.000 2.304 114 I HA 0.811 4.981 4.170 -0.001 0.000 0.291 114 I C 0.476 176.596 176.117 0.005 0.000 1.018 114 I CA -0.589 60.719 61.300 0.012 0.000 1.260 114 I CB 0.323 38.293 38.000 -0.049 0.000 1.390 114 I HN 1.115 nan 8.210 nan 0.000 0.475 115 K N 3.156 123.561 120.400 0.009 0.000 2.227 115 K HA 0.779 5.099 4.320 -0.001 0.000 0.280 115 K C 0.032 176.587 176.600 -0.074 0.000 1.041 115 K CA 0.017 56.287 56.287 -0.028 0.000 0.905 115 K CB 1.155 33.631 32.500 -0.040 0.000 1.068 115 K HN 1.576 nan 8.250 nan 0.000 0.470 116 T N 0.968 115.480 114.554 -0.070 0.000 3.071 116 T HA 0.369 4.718 4.350 -0.001 0.000 0.311 116 T C -0.510 174.242 174.700 0.086 0.000 1.042 116 T CA -0.430 61.675 62.100 0.009 0.000 1.028 116 T CB 0.542 69.463 68.868 0.089 0.000 1.068 116 T HN 0.688 nan 8.240 nan 0.000 0.451 117 H N 3.745 122.903 119.070 0.147 0.000 2.568 117 H HA 0.343 4.898 4.556 -0.001 0.000 0.302 117 H C -0.145 175.411 175.328 0.381 0.000 1.065 117 H CA -0.714 55.430 56.048 0.160 0.000 1.140 117 H CB 0.224 29.971 29.762 -0.024 0.000 1.474 117 H HN 0.151 nan 8.280 nan 0.000 0.545 118 L N 2.452 124.000 121.223 0.542 0.000 2.375 118 L HA 0.226 4.565 4.340 -0.001 0.000 0.271 118 L C -1.887 175.326 176.870 0.572 0.000 1.107 118 L CA -2.442 52.703 54.840 0.508 0.000 0.806 118 L CB 0.239 42.518 42.059 0.367 0.000 1.146 118 L HN 0.093 nan 8.230 nan 0.000 0.447 119 P HA 0.104 nan 4.420 nan 0.000 0.274 119 P C 0.425 177.564 177.300 -0.269 0.000 1.237 119 P CA -0.321 62.714 63.100 -0.109 0.000 0.793 119 P CB 0.595 32.347 31.700 0.087 0.000 0.977 120 S N 1.102 116.160 115.700 -1.069 0.000 2.387 120 S HA -0.244 4.225 4.470 -0.001 0.000 0.230 120 S C 1.539 175.988 174.600 -0.252 0.000 1.035 120 S CA 1.475 58.980 58.200 -1.159 0.000 1.014 120 S CB -1.609 60.825 63.200 -1.278 0.000 0.836 120 S HN 0.708 nan 8.310 nan 0.000 0.466 121 H N 1.254 120.126 119.070 -0.330 0.000 2.572 121 H HA 0.356 4.911 4.556 -0.001 0.000 0.278 121 H C 0.942 176.186 175.328 -0.140 0.000 1.050 121 H CA -0.040 55.905 56.048 -0.172 0.000 1.168 121 H CB -0.600 29.047 29.762 -0.193 0.000 1.316 121 H HN 0.486 nan 8.280 nan 0.000 0.610 122 L N 0.651 121.709 121.223 -0.274 0.000 3.217 122 L HA 0.322 4.661 4.340 -0.001 0.000 0.288 122 L C 0.974 177.856 176.870 0.020 0.000 1.202 122 L CA 0.019 54.688 54.840 -0.285 0.000 1.027 122 L CB 0.625 42.407 42.059 -0.461 0.000 1.427 122 L HN 0.163 nan 8.230 nan 0.000 0.600 123 I N 1.444 122.011 120.570 -0.005 0.000 2.598 123 I HA 0.319 4.488 4.170 -0.001 0.000 0.284 123 I C -1.873 174.145 176.117 -0.166 0.000 1.140 123 I CA -1.827 59.387 61.300 -0.144 0.000 1.420 123 I CB -0.710 37.030 38.000 -0.432 0.000 1.387 123 I HN -0.140 nan 8.210 nan 0.000 0.553 124 P HA 0.138 nan 4.420 nan 0.000 0.262 124 P C -2.028 175.182 177.300 -0.150 0.000 1.199 124 P CA -1.130 61.934 63.100 -0.060 0.000 0.763 124 P CB 0.181 31.884 31.700 0.006 0.000 0.790 125 P HA -0.243 nan 4.420 nan 0.000 0.218 125 P C 1.771 179.109 177.300 0.064 0.000 1.147 125 P CA 1.471 64.645 63.100 0.123 0.000 0.827 125 P CB -0.159 31.652 31.700 0.185 0.000 0.778 126 S N -0.427 115.288 115.700 0.025 0.000 2.372 126 S HA -0.210 4.259 4.470 -0.001 0.000 0.227 126 S C 1.925 176.539 174.600 0.023 0.000 1.044 126 S CA 1.474 59.690 58.200 0.027 0.000 1.050 126 S CB -0.959 62.254 63.200 0.021 0.000 0.901 126 S HN 0.054 nan 8.310 nan 0.000 0.447 127 I N -0.470 120.064 120.570 -0.059 0.000 2.202 127 I HA -0.177 3.993 4.170 -0.001 0.000 0.242 127 I C 2.333 178.424 176.117 -0.043 0.000 1.091 127 I CA 1.522 62.749 61.300 -0.122 0.000 1.368 127 I CB -0.550 37.240 38.000 -0.350 0.000 1.058 127 I HN 0.442 nan 8.210 nan 0.000 0.410 128 W N 1.294 122.593 121.300 -0.002 0.000 2.332 128 W HA -0.299 4.361 4.660 -0.001 0.000 0.321 128 W C 3.071 179.635 176.519 0.076 0.000 1.219 128 W CA 1.147 58.474 57.345 -0.030 0.000 1.277 128 W CB -0.713 28.706 29.460 -0.068 0.000 1.161 128 W HN -0.001 nan 8.180 nan 0.000 0.476 129 K N 0.929 121.509 120.400 0.299 0.000 2.034 129 K HA -0.224 4.096 4.320 -0.001 0.000 0.214 129 K C 1.517 178.203 176.600 0.143 0.000 1.051 129 K CA 2.309 58.707 56.287 0.186 0.000 0.931 129 K CB -1.879 30.695 32.500 0.124 0.000 0.715 129 K HN 0.408 nan 8.250 nan 0.000 0.446 130 E N 0.267 120.534 120.200 0.112 0.000 2.320 130 E HA 0.307 4.656 4.350 -0.001 0.000 0.189 130 E C 0.819 177.482 176.600 0.105 0.000 1.100 130 E CA 0.918 57.367 56.400 0.082 0.000 1.009 130 E CB -2.024 27.703 29.700 0.044 0.000 1.145 130 E HN 1.365 nan 8.360 nan 0.000 0.454 131 N N -0.624 118.174 118.700 0.165 0.000 2.718 131 N HA -0.166 4.573 4.740 -0.001 0.000 0.268 131 N C 0.568 176.174 175.510 0.160 0.000 0.965 131 N CA 0.827 53.999 53.050 0.203 0.000 0.817 131 N CB -2.609 35.982 38.487 0.174 0.000 0.914 131 N HN 0.700 nan 8.380 nan 0.000 0.558 132 C N -0.344 119.040 119.300 0.140 0.000 2.652 132 C HA 0.697 5.156 4.460 -0.001 0.000 0.412 132 C C 1.588 176.663 174.990 0.143 0.000 1.294 132 C CA -0.361 58.717 59.018 0.099 0.000 2.127 132 C CB -0.020 27.760 27.740 0.068 0.000 2.691 132 C HN 1.105 nan 8.230 nan 0.000 0.615 133 K N 2.757 123.204 120.400 0.078 0.000 2.383 133 K HA 0.493 4.812 4.320 -0.001 0.000 0.286 133 K C -0.644 176.101 176.600 0.242 0.000 1.051 133 K CA 0.292 56.654 56.287 0.125 0.000 0.974 133 K CB -0.124 32.219 32.500 -0.262 0.000 0.968 133 K HN 0.698 nan 8.250 nan 0.000 0.475 134 I N 2.825 123.632 120.570 0.395 0.000 2.382 134 I HA 0.235 4.404 4.170 -0.001 0.000 0.286 134 I C -0.556 175.715 176.117 0.257 0.000 1.002 134 I CA -1.328 60.131 61.300 0.266 0.000 1.135 134 I CB 2.094 40.250 38.000 0.259 0.000 1.288 134 I HN 0.308 nan 8.210 nan 0.000 0.448 135 V N 6.953 126.968 119.914 0.168 0.000 2.439 135 V HA 0.257 4.376 4.120 -0.001 0.000 0.282 135 V C -0.810 175.273 176.094 -0.019 0.000 1.039 135 V CA -0.490 61.856 62.300 0.077 0.000 0.913 135 V CB 1.341 33.196 31.823 0.053 0.000 0.983 135 V HN 0.475 nan 8.190 nan 0.000 0.460 136 Y N 4.325 124.470 120.300 -0.259 0.000 2.409 136 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 136 Y C -0.680 174.908 175.900 -0.520 0.000 0.973 136 Y CA -0.821 56.999 58.100 -0.466 0.000 1.064 136 Y CB 2.072 40.165 38.460 -0.612 0.000 1.207 136 Y HN 0.366 nan 8.280 nan 0.000 0.452 137 V N 5.723 124.835 119.914 -1.336 0.000 2.483 137 V HA 0.811 4.930 4.120 -0.001 0.000 0.297 137 V C -0.430 175.084 176.094 -0.966 0.000 1.027 137 V CA -0.622 61.146 62.300 -0.886 0.000 0.855 137 V CB 1.127 32.706 31.823 -0.406 0.000 0.995 137 V HN 0.953 nan 8.190 nan 0.000 0.424 138 A N 5.262 127.703 122.820 -0.632 0.000 2.320 138 A HA 0.957 5.277 4.320 -0.001 0.000 0.334 138 A C -0.318 177.422 177.584 0.260 0.000 1.147 138 A CA -0.764 51.198 52.037 -0.126 0.000 0.820 138 A CB 1.454 20.516 19.000 0.104 0.000 1.218 138 A HN 0.799 nan 8.150 nan 0.000 0.482 139 R N 0.844 121.568 120.500 0.373 0.000 2.673 139 R HA 0.301 4.641 4.340 -0.001 0.000 0.281 139 R C -0.589 175.765 176.300 0.090 0.000 0.991 139 R CA -0.605 55.673 56.100 0.296 0.000 0.896 139 R CB 1.149 31.481 30.300 0.053 0.000 1.201 139 R HN 1.027 nan 8.270 nan 0.000 0.457 140 N N 4.743 123.400 118.700 -0.073 0.000 2.292 140 N HA -0.044 4.696 4.740 -0.001 0.000 0.242 140 N C -1.868 173.187 175.510 -0.759 0.000 1.243 140 N CA -0.645 52.062 53.050 -0.572 0.000 0.851 140 N CB 0.595 38.917 38.487 -0.274 0.000 1.093 140 N HN 0.282 nan 8.380 nan 0.000 0.450 141 P HA -0.160 nan 4.420 nan 0.000 0.215 141 P C 0.585 177.283 177.300 -1.003 0.000 1.157 141 P CA 1.592 63.780 63.100 -1.521 0.000 0.859 141 P CB 0.136 30.805 31.700 -1.717 0.000 0.786 142 K N -0.128 119.757 120.400 -0.860 0.000 2.015 142 K HA -0.187 4.132 4.320 -0.001 0.000 0.216 142 K C 2.056 178.321 176.600 -0.559 0.000 1.052 142 K CA 1.925 57.728 56.287 -0.808 0.000 0.937 142 K CB -0.735 30.960 32.500 -1.342 0.000 0.719 142 K HN 0.072 nan 8.250 nan 0.000 0.446 143 D N 0.486 120.612 120.400 -0.457 0.000 2.104 143 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 143 D C 2.077 178.211 176.300 -0.277 0.000 0.994 143 D CA 1.024 54.908 54.000 -0.195 0.000 0.830 143 D CB -0.521 40.215 40.800 -0.107 0.000 0.959 143 D HN 0.258 nan 8.370 nan 0.000 0.452 144 C N 0.762 119.837 119.300 -0.374 0.000 2.413 144 C HA -0.117 4.342 4.460 -0.001 0.000 0.276 144 C C 2.798 177.671 174.990 -0.196 0.000 1.248 144 C CA 0.493 59.350 59.018 -0.269 0.000 1.742 144 C CB -1.357 26.185 27.740 -0.329 0.000 2.017 144 C HN 0.346 nan 8.230 nan 0.000 0.481 145 L N 0.417 121.302 121.223 -0.564 0.000 1.970 145 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 145 L C 2.632 179.400 176.870 -0.171 0.000 1.071 145 L CA 2.264 56.693 54.840 -0.686 0.000 0.751 145 L CB -0.502 40.906 42.059 -1.085 0.000 0.889 145 L HN 0.276 nan 8.230 nan 0.000 0.432 146 V N -0.892 118.869 119.914 -0.256 0.000 2.332 146 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 146 V C 2.731 178.620 176.094 -0.343 0.000 1.055 146 V CA 1.982 64.083 62.300 -0.331 0.000 1.038 146 V CB -0.504 31.114 31.823 -0.341 0.000 0.651 146 V HN 0.576 nan 8.190 nan 0.000 0.450 147 S N -1.440 114.158 115.700 -0.171 0.000 2.368 147 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 147 S C 1.996 176.701 174.600 0.176 0.000 1.029 147 S CA 1.422 59.596 58.200 -0.043 0.000 0.988 147 S CB -0.372 62.816 63.200 -0.020 0.000 0.838 147 S HN 0.645 nan 8.310 nan 0.000 0.462 148 Y N 0.715 121.067 120.300 0.086 0.000 2.373 148 Y HA 0.004 4.553 4.550 -0.002 0.000 0.293 148 Y C 1.893 177.933 175.900 0.233 0.000 1.129 148 Y CA 0.696 58.965 58.100 0.281 0.000 1.226 148 Y CB -0.863 37.901 38.460 0.507 0.000 1.000 148 Y HN 0.517 nan 8.280 nan 0.000 0.549 149 Y N -0.101 120.045 120.300 -0.258 0.000 2.109 149 Y HA -0.221 4.328 4.550 -0.002 0.000 0.285 149 Y C 2.420 178.169 175.900 -0.251 0.000 1.131 149 Y CA 2.338 59.899 58.100 -0.898 0.000 1.121 149 Y CB -0.886 37.046 38.460 -0.881 0.000 0.987 149 Y HN 0.061 nan 8.280 nan 0.000 0.495 150 H N -0.817 118.116 119.070 -0.228 0.000 2.518 150 H HA -0.153 4.402 4.556 -0.002 0.000 0.292 150 H C 1.781 177.024 175.328 -0.142 0.000 1.068 150 H CA 1.334 57.247 56.048 -0.225 0.000 1.275 150 H CB -0.850 28.872 29.762 -0.066 0.000 1.375 150 H HN 0.516 nan 8.280 nan 0.000 0.563 151 F N 0.330 120.261 119.950 -0.030 0.000 2.149 151 F HA -0.103 4.423 4.527 -0.002 0.000 0.294 151 F C 2.225 177.951 175.800 -0.123 0.000 1.095 151 F CA 1.252 59.238 58.000 -0.024 0.000 1.276 151 F CB -0.181 38.879 39.000 0.101 0.000 1.023 151 F HN 0.118 nan 8.300 nan 0.000 0.480 152 H N 0.054 119.005 119.070 -0.198 0.000 2.352 152 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 152 H C 2.333 177.442 175.328 -0.364 0.000 1.097 152 H CA 2.182 58.066 56.048 -0.274 0.000 1.311 152 H CB -0.739 28.869 29.762 -0.257 0.000 1.377 152 H HN 0.197 nan 8.280 nan 0.000 0.504 153 R N 0.959 121.255 120.500 -0.341 0.000 2.369 153 R HA 0.096 4.435 4.340 -0.001 0.000 0.200 153 R C 1.518 177.643 176.300 -0.292 0.000 1.046 153 R CA 1.487 57.368 56.100 -0.366 0.000 1.057 153 R CB -1.089 28.889 30.300 -0.537 0.000 0.888 153 R HN 0.717 nan 8.270 nan 0.000 0.474 154 M N -4.260 115.137 119.600 -0.339 0.000 1.957 154 M HA 0.519 4.999 4.480 -0.001 0.000 0.281 154 M C 0.869 176.915 176.300 -0.423 0.000 1.076 154 M CA 0.158 55.251 55.300 -0.345 0.000 1.083 154 M CB 0.294 32.702 32.600 -0.321 0.000 1.933 154 M HN 0.022 nan 8.290 nan 0.000 0.667 155 A N 1.658 124.117 122.820 -0.601 0.000 2.302 155 A HA 0.788 5.108 4.320 -0.001 0.000 0.295 155 A C 1.404 178.780 177.584 -0.347 0.000 1.235 155 A CA 0.282 51.971 52.037 -0.580 0.000 0.876 155 A CB -0.274 18.155 19.000 -0.951 0.000 1.133 155 A HN 0.713 nan 8.150 nan 0.000 0.533 156 S N 2.289 117.842 115.700 -0.245 0.000 2.399 156 S HA 0.017 4.486 4.470 -0.001 0.000 0.231 156 S C 1.958 176.480 174.600 -0.130 0.000 1.022 156 S CA 2.144 60.249 58.200 -0.159 0.000 0.983 156 S CB -0.981 62.146 63.200 -0.122 0.000 0.803 156 S HN 1.709 nan 8.310 nan 0.000 0.480 157 F N 1.229 121.097 119.950 -0.137 0.000 2.236 157 F HA 0.163 4.690 4.527 -0.001 0.000 0.302 157 F C 1.348 177.092 175.800 -0.093 0.000 1.073 157 F CA 0.943 58.885 58.000 -0.096 0.000 1.336 157 F CB -0.870 38.081 39.000 -0.082 0.000 1.040 157 F HN 0.283 nan 8.300 nan 0.000 0.507 158 M N 0.788 120.298 119.600 -0.150 0.000 2.291 158 M HA 0.358 4.837 4.480 -0.001 0.000 0.324 158 M C -2.262 173.987 176.300 -0.084 0.000 1.148 158 M CA -2.558 52.638 55.300 -0.173 0.000 1.104 158 M CB 0.492 32.875 32.600 -0.362 0.000 1.483 158 M HN 0.007 nan 8.290 nan 0.000 0.467 159 P HA 0.182 nan 4.420 nan 0.000 0.276 159 P C -1.018 176.346 177.300 0.108 0.000 1.261 159 P CA -0.353 62.792 63.100 0.075 0.000 0.800 159 P CB 0.394 32.174 31.700 0.134 0.000 1.066 160 D N 0.564 121.017 120.400 0.088 0.000 2.348 160 D HA 0.102 4.742 4.640 -0.001 0.000 0.253 160 D C -1.060 175.319 176.300 0.132 0.000 1.161 160 D CA -1.536 52.507 54.000 0.071 0.000 0.876 160 D CB 0.439 41.265 40.800 0.043 0.000 1.160 160 D HN 0.185 nan 8.370 nan 0.000 0.459 161 P HA -0.019 nan 4.420 nan 0.000 0.231 161 P C 0.787 178.231 177.300 0.239 0.000 1.168 161 P CA 1.318 64.519 63.100 0.168 0.000 0.779 161 P CB -0.047 31.504 31.700 -0.248 0.000 0.844 162 Q N -1.472 118.413 119.800 0.140 0.000 1.548 162 Q HA -0.339 4.001 4.340 -0.001 0.000 0.362 162 Q C 0.821 176.938 176.000 0.196 0.000 0.909 162 Q CA 1.913 57.801 55.803 0.142 0.000 0.779 162 Q CB -3.109 25.711 28.738 0.137 0.000 3.939 162 Q HN 0.659 nan 8.270 nan 0.000 0.634 163 N N -0.632 118.176 118.700 0.179 0.000 2.371 163 N HA 0.761 5.501 4.740 -0.001 0.000 0.243 163 N C 1.772 177.411 175.510 0.215 0.000 1.287 163 N CA 2.021 55.170 53.050 0.164 0.000 0.911 163 N CB 0.006 38.553 38.487 0.101 0.000 1.142 163 N HN 2.224 nan 8.380 nan 0.000 0.451 164 L N -1.052 120.189 121.223 0.029 0.000 2.341 164 L HA 0.156 4.495 4.340 -0.001 0.000 0.214 164 L C 2.264 179.113 176.870 -0.036 0.000 1.115 164 L CA 2.048 56.719 54.840 -0.281 0.000 0.820 164 L CB -1.465 40.255 42.059 -0.565 0.000 0.944 164 L HN 0.830 nan 8.230 nan 0.000 0.452 165 E N 0.378 120.590 120.200 0.019 0.000 2.107 165 E HA 0.033 4.382 4.350 -0.001 0.000 0.191 165 E C 2.439 179.129 176.600 0.150 0.000 0.982 165 E CA 1.458 57.883 56.400 0.042 0.000 0.809 165 E CB -0.278 29.419 29.700 -0.006 0.000 0.756 165 E HN 0.793 nan 8.360 nan 0.000 0.459 166 E N 0.484 120.780 120.200 0.159 0.000 2.077 166 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 166 E C 1.770 178.504 176.600 0.224 0.000 0.989 166 E CA 1.284 57.788 56.400 0.173 0.000 0.800 166 E CB -1.071 28.725 29.700 0.160 0.000 0.746 166 E HN 0.343 nan 8.360 nan 0.000 0.452 167 F N -0.150 119.882 119.950 0.136 0.000 2.102 167 F HA -0.106 4.422 4.527 0.000 0.000 0.298 167 F C 2.361 178.260 175.800 0.166 0.000 1.105 167 F CA 2.046 60.134 58.000 0.147 0.000 1.239 167 F CB -0.482 38.661 39.000 0.238 0.000 0.991 167 F HN 0.347 nan 8.300 nan 0.000 0.474 168 Y N 1.684 122.096 120.300 0.186 0.000 2.002 168 Y HA -0.339 4.210 4.550 -0.001 0.000 0.268 168 Y C 2.602 178.526 175.900 0.041 0.000 1.177 168 Y CA 3.380 61.529 58.100 0.081 0.000 1.111 168 Y CB -1.310 37.170 38.460 0.034 0.000 0.952 168 Y HN 0.245 nan 8.280 nan 0.000 0.491 169 E N 0.434 120.785 120.200 0.252 0.000 2.086 169 E HA -0.366 3.983 4.350 -0.001 0.000 0.205 169 E C 2.181 178.729 176.600 -0.088 0.000 1.027 169 E CA 3.262 59.713 56.400 0.085 0.000 0.830 169 E CB -1.585 28.199 29.700 0.140 0.000 0.751 169 E HN 0.705 nan 8.360 nan 0.000 0.456 170 K N -0.441 119.899 120.400 -0.100 0.000 2.026 170 K HA 0.063 4.382 4.320 -0.001 0.000 0.208 170 K C 2.158 178.634 176.600 -0.207 0.000 1.048 170 K CA 1.595 57.778 56.287 -0.174 0.000 0.929 170 K CB -1.055 31.312 32.500 -0.221 0.000 0.713 170 K HN 0.552 nan 8.250 nan 0.000 0.439 171 F N 0.896 120.585 119.950 -0.434 0.000 2.095 171 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 171 F C 2.372 178.066 175.800 -0.175 0.000 1.104 171 F CA 1.878 59.680 58.000 -0.330 0.000 1.232 171 F CB 0.052 38.845 39.000 -0.345 0.000 0.987 171 F HN 0.064 nan 8.300 nan 0.000 0.475 172 M N -0.123 119.479 119.600 0.004 0.000 2.296 172 M HA -0.088 4.392 4.480 -0.001 0.000 0.265 172 M C 2.520 178.765 176.300 -0.091 0.000 1.064 172 M CA 1.532 56.819 55.300 -0.021 0.000 1.109 172 M CB -1.977 30.426 32.600 -0.329 0.000 1.396 172 M HN 0.357 nan 8.290 nan 0.000 0.430 173 S N -0.009 115.619 115.700 -0.119 0.000 2.515 173 S HA 0.290 4.759 4.470 -0.001 0.000 0.231 173 S C 1.776 176.321 174.600 -0.092 0.000 0.987 173 S CA 1.101 59.233 58.200 -0.113 0.000 0.936 173 S CB -0.547 62.583 63.200 -0.116 0.000 0.766 173 S HN 0.632 nan 8.310 nan 0.000 0.528 174 G N -0.809 107.938 108.800 -0.088 0.000 2.168 174 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.263 174 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.263 174 G C 0.521 175.373 174.900 -0.079 0.000 0.977 174 G CA 1.035 46.093 45.100 -0.069 0.000 0.659 174 G HN 1.494 nan 8.290 nan 0.000 0.533 175 K N -0.318 120.008 120.400 -0.123 0.000 2.751 175 K HA 0.722 5.041 4.320 -0.001 0.000 0.252 175 K C 0.454 176.981 176.600 -0.121 0.000 1.277 175 K CA 0.467 56.668 56.287 -0.143 0.000 1.226 175 K CB -0.251 32.123 32.500 -0.210 0.000 1.658 175 K HN 1.985 nan 8.250 nan 0.000 0.303 176 V N -3.235 116.648 119.914 -0.051 0.000 3.087 176 V HA 0.556 4.675 4.120 -0.001 0.000 0.306 176 V C 0.173 176.359 176.094 0.154 0.000 1.187 176 V CA -1.397 60.928 62.300 0.042 0.000 0.999 176 V CB 1.437 33.264 31.823 0.006 0.000 1.049 176 V HN 0.090 nan 8.190 nan 0.000 0.431 177 V N 3.283 123.332 119.914 0.224 0.000 2.621 177 V HA 0.348 4.467 4.120 -0.001 0.000 0.300 177 V C 1.679 177.861 176.094 0.146 0.000 1.031 177 V CA 2.136 64.552 62.300 0.193 0.000 1.210 177 V CB -0.274 31.668 31.823 0.198 0.000 0.864 177 V HN 2.143 nan 8.190 nan 0.000 0.477 178 G N 2.891 111.717 108.800 0.043 0.000 2.168 178 G HA2 0.226 4.186 3.960 -0.001 0.000 0.197 178 G HA3 0.226 4.186 3.960 -0.001 0.000 0.197 178 G C 0.831 175.744 174.900 0.023 0.000 0.997 178 G CA 0.108 45.141 45.100 -0.111 0.000 0.658 178 G HN 2.337 nan 8.290 nan 0.000 0.513 179 G N -0.700 108.174 108.800 0.123 0.000 2.698 179 G HA2 0.215 4.174 3.960 -0.001 0.000 0.233 179 G HA3 0.215 4.174 3.960 -0.001 0.000 0.233 179 G C 0.308 175.342 174.900 0.224 0.000 1.352 179 G CA 0.830 46.036 45.100 0.178 0.000 0.879 179 G HN 2.056 nan 8.290 nan 0.000 0.567 180 S N -0.544 115.276 115.700 0.201 0.000 2.474 180 S HA 0.321 4.790 4.470 -0.001 0.000 0.276 180 S C 0.965 175.682 174.600 0.195 0.000 1.227 180 S CA 0.806 59.103 58.200 0.162 0.000 1.050 180 S CB 0.457 63.748 63.200 0.153 0.000 0.939 180 S HN 1.277 nan 8.310 nan 0.000 0.490 181 W N 6.215 127.280 121.300 -0.392 0.000 2.342 181 W HA -0.122 4.537 4.660 -0.001 0.000 0.297 181 W C 0.860 177.162 176.519 -0.362 0.000 1.213 181 W CA 1.179 57.985 57.345 -0.898 0.000 1.251 181 W CB -0.344 28.278 29.460 -1.397 0.000 1.136 181 W HN 0.844 nan 8.180 nan 0.000 0.526 182 F N 1.387 121.426 119.950 0.148 0.000 2.010 182 F HA -0.284 4.243 4.527 -0.001 0.000 0.296 182 F C 2.560 178.301 175.800 -0.098 0.000 1.146 182 F CA 2.273 60.295 58.000 0.038 0.000 1.181 182 F CB -1.216 37.830 39.000 0.076 0.000 0.965 182 F HN -0.196 nan 8.300 nan 0.000 0.480 183 D N -1.128 119.375 120.400 0.171 0.000 2.158 183 D HA -0.239 4.400 4.640 -0.001 0.000 0.197 183 D C 2.160 178.473 176.300 0.023 0.000 0.995 183 D CA 1.486 55.514 54.000 0.048 0.000 0.846 183 D CB -0.612 40.198 40.800 0.017 0.000 0.941 183 D HN 0.388 nan 8.370 nan 0.000 0.456 184 H N 1.097 120.169 119.070 0.004 0.000 2.253 184 H HA -0.133 4.423 4.556 -0.001 0.000 0.296 184 H C 2.364 177.787 175.328 0.158 0.000 1.067 184 H CA 2.393 58.519 56.048 0.130 0.000 1.245 184 H CB -0.083 29.847 29.762 0.279 0.000 1.364 184 H HN 0.066 nan 8.280 nan 0.000 0.494 185 V N -0.121 119.809 119.914 0.027 0.000 2.407 185 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 185 V C 2.273 178.470 176.094 0.171 0.000 1.055 185 V CA 1.882 64.229 62.300 0.078 0.000 1.049 185 V CB -0.515 31.039 31.823 -0.448 0.000 0.662 185 V HN 0.235 nan 8.190 nan 0.000 0.455 186 K N 1.348 121.762 120.400 0.023 0.000 2.097 186 K HA 0.006 4.326 4.320 -0.001 0.000 0.205 186 K C 2.371 179.014 176.600 0.072 0.000 1.050 186 K CA 1.435 57.764 56.287 0.069 0.000 0.938 186 K CB -0.730 31.784 32.500 0.024 0.000 0.718 186 K HN 0.602 nan 8.250 nan 0.000 0.442 187 G N 0.906 109.675 108.800 -0.052 0.000 2.433 187 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 187 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 187 G C 1.124 175.909 174.900 -0.191 0.000 1.186 187 G CA 0.603 45.577 45.100 -0.209 0.000 0.779 187 G HN 0.339 nan 8.290 nan 0.000 0.543 188 W N -0.424 120.827 121.300 -0.080 0.000 2.338 188 W HA 0.001 4.661 4.660 -0.000 0.000 0.304 188 W C 2.382 178.972 176.519 0.118 0.000 1.212 188 W CA 0.465 57.746 57.345 -0.106 0.000 1.264 188 W CB -0.310 28.782 29.460 -0.614 0.000 1.142 188 W HN 0.228 nan 8.180 nan 0.000 0.512 189 W N 0.798 122.183 121.300 0.141 0.000 2.358 189 W HA -0.224 4.435 4.660 -0.001 0.000 0.303 189 W C 2.155 178.607 176.519 -0.112 0.000 1.208 189 W CA 1.916 59.163 57.345 -0.163 0.000 1.274 189 W CB -0.525 28.798 29.460 -0.229 0.000 1.138 189 W HN -0.098 nan 8.180 nan 0.000 0.515 190 A N 0.738 123.577 122.820 0.032 0.000 1.933 190 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 190 A C 2.070 179.559 177.584 -0.158 0.000 1.175 190 A CA 2.341 54.319 52.037 -0.099 0.000 0.628 190 A CB -1.214 17.743 19.000 -0.071 0.000 0.814 190 A HN 0.293 nan 8.150 nan 0.000 0.444 191 A N 0.819 123.576 122.820 -0.104 0.000 1.969 191 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 191 A C 2.004 179.565 177.584 -0.038 0.000 1.169 191 A CA 1.713 53.705 52.037 -0.075 0.000 0.635 191 A CB -0.526 18.451 19.000 -0.038 0.000 0.810 191 A HN 0.713 nan 8.150 nan 0.000 0.445 192 K N -0.304 120.059 120.400 -0.061 0.000 2.442 192 K HA -0.191 4.129 4.320 -0.001 0.000 0.200 192 K C 0.338 176.820 176.600 -0.196 0.000 1.045 192 K CA 1.733 57.959 56.287 -0.101 0.000 0.937 192 K CB -0.240 32.109 32.500 -0.252 0.000 0.757 192 K HN 0.308 nan 8.250 nan 0.000 0.474 193 D N 0.205 120.457 120.400 -0.248 0.000 2.271 193 D HA -0.012 4.627 4.640 -0.001 0.000 0.206 193 D C 1.289 177.443 176.300 -0.244 0.000 0.967 193 D CA 0.817 54.668 54.000 -0.248 0.000 0.867 193 D CB 0.253 40.900 40.800 -0.255 0.000 0.960 193 D HN 0.295 nan 8.370 nan 0.000 0.509 194 M N -0.227 119.179 119.600 -0.323 0.000 2.306 194 M HA 0.139 4.618 4.480 -0.001 0.000 0.292 194 M C -0.083 175.728 176.300 -0.815 0.000 1.018 194 M CA 0.148 55.102 55.300 -0.577 0.000 1.007 194 M CB 0.322 32.456 32.600 -0.776 0.000 1.510 194 M HN -0.105 nan 8.290 nan 0.000 0.537 195 H N -0.897 118.147 119.070 -0.044 0.000 2.990 195 H HA 0.385 4.940 4.556 -0.001 0.000 0.343 195 H C -0.361 175.073 175.328 0.176 0.000 1.270 195 H CA -0.683 55.422 56.048 0.096 0.000 1.118 195 H CB 1.593 31.463 29.762 0.179 0.000 1.861 195 H HN -0.067 nan 8.280 nan 0.000 0.544 196 R N 1.415 122.172 120.500 0.428 0.000 4.860 196 R HA 0.232 4.571 4.340 -0.001 0.000 0.191 196 R C -0.486 176.092 176.300 0.463 0.000 1.936 196 R CA 0.025 56.376 56.100 0.419 0.000 1.609 196 R CB -1.155 29.381 30.300 0.393 0.000 1.392 196 R HN 0.290 nan 8.270 nan 0.000 0.844 197 I N 1.965 122.700 120.570 0.274 0.000 2.377 197 I HA 0.185 4.355 4.170 -0.001 0.000 0.293 197 I C -0.618 175.419 176.117 -0.133 0.000 0.987 197 I CA -1.092 60.315 61.300 0.178 0.000 1.185 197 I CB 1.734 39.910 38.000 0.294 0.000 1.341 197 I HN 0.118 nan 8.210 nan 0.000 0.455 198 L N 7.706 128.740 121.223 -0.315 0.000 2.282 198 L HA 0.361 4.700 4.340 -0.001 0.000 0.288 198 L C -1.307 175.543 176.870 -0.033 0.000 1.033 198 L CA -0.157 54.451 54.840 -0.387 0.000 0.807 198 L CB 0.769 42.432 42.059 -0.660 0.000 1.209 198 L HN 0.394 nan 8.230 nan 0.000 0.423 199 Y N 5.785 126.056 120.300 -0.049 0.000 2.369 199 Y HA 0.598 5.148 4.550 -0.001 0.000 0.337 199 Y C -0.935 174.940 175.900 -0.041 0.000 0.961 199 Y CA -0.428 57.703 58.100 0.053 0.000 1.186 199 Y CB 0.841 39.415 38.460 0.189 0.000 1.139 199 Y HN 0.505 nan 8.280 nan 0.000 0.494 200 L N 5.420 126.527 121.223 -0.192 0.000 2.333 200 L HA 0.549 4.888 4.340 -0.001 0.000 0.269 200 L C -1.287 175.400 176.870 -0.305 0.000 1.010 200 L CA -0.982 53.785 54.840 -0.122 0.000 0.818 200 L CB 1.870 43.861 42.059 -0.114 0.000 1.306 200 L HN 0.462 nan 8.230 nan 0.000 0.430 201 F N 0.364 120.387 119.950 0.122 0.000 2.427 201 F HA 0.228 4.754 4.527 -0.002 0.000 0.348 201 F C 0.799 176.728 175.800 0.214 0.000 1.125 201 F CA -0.481 57.644 58.000 0.208 0.000 0.989 201 F CB 1.122 40.265 39.000 0.239 0.000 1.165 201 F HN 0.363 nan 8.300 nan 0.000 0.442 202 Y N 1.964 122.430 120.300 0.277 0.000 2.172 202 Y HA -0.369 4.179 4.550 -0.002 0.000 0.280 202 Y C 1.741 177.848 175.900 0.345 0.000 1.209 202 Y CA 2.253 60.520 58.100 0.280 0.000 1.171 202 Y CB 0.169 38.817 38.460 0.314 0.000 0.965 202 Y HN 0.639 nan 8.280 nan 0.000 0.520 203 E N -0.067 120.502 120.200 0.616 0.000 2.046 203 E HA -0.171 4.179 4.350 -0.001 0.000 0.190 203 E C 1.784 178.564 176.600 0.300 0.000 0.982 203 E CA 1.350 58.027 56.400 0.461 0.000 0.800 203 E CB -0.281 29.645 29.700 0.377 0.000 0.756 203 E HN 0.480 nan 8.360 nan 0.000 0.449 204 D N 0.515 121.078 120.400 0.272 0.000 2.182 204 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 204 D C 1.906 178.287 176.300 0.136 0.000 0.986 204 D CA 0.860 54.972 54.000 0.185 0.000 0.847 204 D CB -0.148 40.776 40.800 0.206 0.000 0.942 204 D HN 0.244 nan 8.370 nan 0.000 0.467 205 I N 0.710 121.339 120.570 0.098 0.000 2.133 205 I HA -0.222 3.947 4.170 -0.001 0.000 0.238 205 I C 2.431 178.650 176.117 0.171 0.000 1.074 205 I CA 0.839 62.137 61.300 -0.002 0.000 1.342 205 I CB -0.273 37.493 38.000 -0.390 0.000 1.053 205 I HN -0.151 nan 8.210 nan 0.000 0.404 206 K N 1.478 122.062 120.400 0.306 0.000 2.059 206 K HA -0.268 4.051 4.320 -0.001 0.000 0.212 206 K C 2.427 179.136 176.600 0.181 0.000 1.050 206 K CA 2.352 58.808 56.287 0.281 0.000 0.927 206 K CB -0.650 32.002 32.500 0.253 0.000 0.714 206 K HN 0.404 nan 8.250 nan 0.000 0.447 207 K N 0.837 121.334 120.400 0.161 0.000 1.978 207 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 207 K C 1.230 177.891 176.600 0.102 0.000 1.049 207 K CA 2.431 58.790 56.287 0.120 0.000 0.939 207 K CB -1.301 31.265 32.500 0.111 0.000 0.721 207 K HN 0.569 nan 8.250 nan 0.000 0.441 208 D N 0.565 121.023 120.400 0.097 0.000 2.468 208 D HA 0.439 5.078 4.640 -0.001 0.000 0.272 208 D C -1.911 174.431 176.300 0.070 0.000 1.221 208 D CA -0.559 53.488 54.000 0.078 0.000 0.860 208 D CB 1.055 41.894 40.800 0.065 0.000 1.190 208 D HN 0.205 nan 8.370 nan 0.000 0.509 209 P HA -0.219 nan 4.420 nan 0.000 0.216 209 P C 2.142 179.469 177.300 0.046 0.000 1.153 209 P CA 2.558 65.700 63.100 0.071 0.000 0.858 209 P CB 0.211 31.986 31.700 0.124 0.000 0.789 210 K N 0.609 121.041 120.400 0.053 0.000 1.973 210 K HA -0.184 4.136 4.320 -0.001 0.000 0.212 210 K C 2.595 179.218 176.600 0.038 0.000 1.047 210 K CA 2.841 59.154 56.287 0.043 0.000 0.937 210 K CB -2.200 30.327 32.500 0.044 0.000 0.721 210 K HN 0.224 nan 8.250 nan 0.000 0.440 211 R N 1.618 122.143 120.500 0.042 0.000 2.204 211 R HA -0.196 4.144 4.340 -0.001 0.000 0.253 211 R C 2.202 178.527 176.300 0.041 0.000 1.172 211 R CA 2.187 58.313 56.100 0.043 0.000 0.994 211 R CB -0.984 29.345 30.300 0.048 0.000 0.874 211 R HN 0.771 nan 8.270 nan 0.000 0.462 212 E N 0.100 120.319 120.200 0.031 0.000 2.045 212 E HA 0.096 4.445 4.350 -0.001 0.000 0.190 212 E C 2.242 178.844 176.600 0.004 0.000 0.968 212 E CA 0.908 57.318 56.400 0.016 0.000 0.813 212 E CB -0.294 29.397 29.700 -0.015 0.000 0.780 212 E HN 0.602 nan 8.360 nan 0.000 0.455 213 I N 1.768 122.334 120.570 -0.007 0.000 2.315 213 I HA -0.276 3.893 4.170 -0.001 0.000 0.251 213 I C 2.290 178.420 176.117 0.022 0.000 1.125 213 I CA 1.077 62.374 61.300 -0.003 0.000 1.392 213 I CB -0.308 37.690 38.000 -0.003 0.000 1.065 213 I HN 0.151 nan 8.210 nan 0.000 0.424 214 E N 1.068 121.286 120.200 0.029 0.000 2.068 214 E HA -0.309 4.040 4.350 -0.001 0.000 0.207 214 E C 2.196 178.826 176.600 0.049 0.000 1.032 214 E CA 1.786 58.209 56.400 0.038 0.000 0.839 214 E CB -0.097 29.626 29.700 0.039 0.000 0.758 214 E HN 0.499 nan 8.360 nan 0.000 0.457 215 K N 0.286 120.717 120.400 0.052 0.000 2.002 215 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 215 K C 2.301 178.963 176.600 0.104 0.000 1.048 215 K CA 1.285 57.613 56.287 0.067 0.000 0.930 215 K CB -0.314 32.216 32.500 0.051 0.000 0.714 215 K HN 0.130 nan 8.250 nan 0.000 0.438 216 I N 1.635 122.259 120.570 0.089 0.000 2.091 216 I HA -0.395 3.774 4.170 -0.001 0.000 0.240 216 I C 2.381 178.589 176.117 0.152 0.000 1.046 216 I CA 1.561 62.944 61.300 0.138 0.000 1.306 216 I CB -0.624 37.416 38.000 0.066 0.000 1.018 216 I HN 0.152 nan 8.210 nan 0.000 0.404 217 L N 0.682 121.955 121.223 0.083 0.000 1.963 217 L HA -0.346 3.994 4.340 -0.001 0.000 0.220 217 L C 3.165 180.081 176.870 0.078 0.000 1.076 217 L CA 2.505 57.380 54.840 0.059 0.000 0.772 217 L CB -1.392 40.689 42.059 0.038 0.000 0.892 217 L HN 0.322 nan 8.230 nan 0.000 0.435 218 K N 0.066 120.522 120.400 0.093 0.000 2.077 218 K HA -0.316 4.004 4.320 -0.001 0.000 0.213 218 K C 1.897 178.590 176.600 0.155 0.000 1.051 218 K CA 2.469 58.818 56.287 0.104 0.000 0.929 218 K CB -1.854 30.708 32.500 0.103 0.000 0.715 218 K HN 0.353 nan 8.250 nan 0.000 0.451 219 F N 0.792 120.756 119.950 0.022 0.000 2.216 219 F HA 0.055 4.581 4.527 -0.001 0.000 0.300 219 F C 1.800 177.614 175.800 0.024 0.000 1.085 219 F CA 1.256 59.273 58.000 0.028 0.000 1.326 219 F CB 0.013 39.033 39.000 0.033 0.000 1.027 219 F HN 0.113 nan 8.300 nan 0.000 0.497 220 L N -0.094 121.078 121.223 -0.085 0.000 2.607 220 L HA 0.210 4.550 4.340 -0.001 0.000 0.228 220 L C 1.706 178.511 176.870 -0.107 0.000 1.123 220 L CA 0.817 55.542 54.840 -0.191 0.000 0.890 220 L CB -1.159 40.837 42.059 -0.104 0.000 1.103 220 L HN 0.248 nan 8.230 nan 0.000 0.468 221 E N -0.957 119.213 120.200 -0.049 0.000 3.812 221 E HA -0.362 3.987 4.350 -0.001 0.000 0.321 221 E C 0.789 177.379 176.600 -0.016 0.000 0.674 221 E CA 1.659 58.046 56.400 -0.023 0.000 1.113 221 E CB -2.250 27.430 29.700 -0.033 0.000 1.602 221 E HN 0.580 nan 8.360 nan 0.000 0.440 222 K N 0.717 121.104 120.400 -0.022 0.000 2.414 222 K HA 0.497 4.816 4.320 -0.001 0.000 0.272 222 K C 0.010 176.608 176.600 -0.002 0.000 0.993 222 K CA 0.488 56.765 56.287 -0.016 0.000 0.964 222 K CB 0.580 33.066 32.500 -0.022 0.000 0.925 222 K HN 0.751 nan 8.250 nan 0.000 0.487 223 D N 0.258 120.657 120.400 -0.002 0.000 2.386 223 D HA 0.516 5.156 4.640 -0.001 0.000 0.247 223 D C -0.368 175.934 176.300 0.003 0.000 1.336 223 D CA 0.147 54.149 54.000 0.004 0.000 0.976 223 D CB 0.558 41.361 40.800 0.005 0.000 1.257 223 D HN 0.672 nan 8.370 nan 0.000 0.570 224 I N 0.967 121.540 120.570 0.005 0.000 3.502 224 I HA 0.760 4.929 4.170 -0.001 0.000 0.302 224 I C 1.060 177.181 176.117 0.008 0.000 1.170 224 I CA -0.623 60.680 61.300 0.004 0.000 0.953 224 I CB 1.057 39.059 38.000 0.004 0.000 1.475 224 I HN 0.454 nan 8.210 nan 0.000 0.657 225 S N -1.160 114.545 115.700 0.008 0.000 2.652 225 S HA 0.268 4.737 4.470 -0.001 0.000 0.267 225 S C 1.019 175.628 174.600 0.016 0.000 1.201 225 S CA 0.529 58.736 58.200 0.011 0.000 0.996 225 S CB 0.681 63.887 63.200 0.010 0.000 1.054 225 S HN 0.740 nan 8.310 nan 0.000 0.561 226 E N 0.650 120.861 120.200 0.017 0.000 2.140 226 E HA 0.075 4.425 4.350 -0.001 0.000 0.191 226 E C 2.436 179.051 176.600 0.025 0.000 0.973 226 E CA 1.277 57.690 56.400 0.021 0.000 0.829 226 E CB -0.965 28.747 29.700 0.020 0.000 0.781 226 E HN 0.795 nan 8.360 nan 0.000 0.466 227 E N 1.453 121.667 120.200 0.023 0.000 2.028 227 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 227 E C 2.323 178.941 176.600 0.030 0.000 0.984 227 E CA 1.599 58.015 56.400 0.027 0.000 0.800 227 E CB -1.465 28.249 29.700 0.023 0.000 0.758 227 E HN 0.233 nan 8.360 nan 0.000 0.448 228 I N 0.605 121.188 120.570 0.021 0.000 2.315 228 I HA 0.034 4.203 4.170 -0.001 0.000 0.251 228 I C 2.831 178.961 176.117 0.022 0.000 1.125 228 I CA 2.219 63.528 61.300 0.016 0.000 1.392 228 I CB -1.135 36.869 38.000 0.006 0.000 1.065 228 I HN 0.480 nan 8.210 nan 0.000 0.424 229 L N 1.228 122.466 121.223 0.025 0.000 1.943 229 L HA -0.267 4.073 4.340 -0.001 0.000 0.215 229 L C 2.307 179.204 176.870 0.046 0.000 1.074 229 L CA 3.098 57.956 54.840 0.030 0.000 0.759 229 L CB -1.176 40.901 42.059 0.029 0.000 0.888 229 L HN 0.527 nan 8.230 nan 0.000 0.433 230 N N 0.197 118.927 118.700 0.050 0.000 2.205 230 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 230 N C 1.879 177.443 175.510 0.091 0.000 1.015 230 N CA 2.032 55.121 53.050 0.064 0.000 0.862 230 N CB -0.658 37.861 38.487 0.054 0.000 0.986 230 N HN 0.551 nan 8.380 nan 0.000 0.429 231 K N 0.874 121.328 120.400 0.089 0.000 2.113 231 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 231 K C 2.322 179.039 176.600 0.194 0.000 1.047 231 K CA 1.947 58.317 56.287 0.137 0.000 0.928 231 K CB -1.821 30.724 32.500 0.075 0.000 0.716 231 K HN 0.328 nan 8.250 nan 0.000 0.446 232 I N 0.334 120.967 120.570 0.105 0.000 2.162 232 I HA 0.066 4.235 4.170 -0.001 0.000 0.238 232 I C 2.691 178.900 176.117 0.153 0.000 1.076 232 I CA 1.771 63.128 61.300 0.095 0.000 1.353 232 I CB -0.901 37.124 38.000 0.043 0.000 1.063 232 I HN 0.387 nan 8.210 nan 0.000 0.408 233 I N 0.786 121.430 120.570 0.124 0.000 2.145 233 I HA -0.310 3.860 4.170 -0.001 0.000 0.244 233 I C 3.021 179.226 176.117 0.147 0.000 1.075 233 I CA 3.160 64.539 61.300 0.133 0.000 1.332 233 I CB -1.251 36.809 38.000 0.101 0.000 1.033 233 I HN 0.594 nan 8.210 nan 0.000 0.410 234 Y N -0.333 120.045 120.300 0.130 0.000 2.128 234 Y HA -0.357 4.193 4.550 -0.001 0.000 0.284 234 Y C 2.613 178.537 175.900 0.040 0.000 1.154 234 Y CA 2.558 60.700 58.100 0.069 0.000 1.149 234 Y CB -1.765 36.715 38.460 0.034 0.000 0.976 234 Y HN 0.316 nan 8.280 nan 0.000 0.505 235 H N -0.209 118.894 119.070 0.055 0.000 2.389 235 H HA -0.045 4.512 4.556 0.001 0.000 0.299 235 H C 2.082 177.456 175.328 0.076 0.000 1.081 235 H CA 2.138 58.214 56.048 0.048 0.000 1.345 235 H CB -0.403 29.385 29.762 0.042 0.000 1.393 235 H HN 0.618 nan 8.280 nan 0.000 0.520 236 T N -0.792 113.921 114.554 0.265 0.000 3.366 236 T HA 0.136 4.485 4.350 -0.001 0.000 0.249 236 T C 0.461 175.357 174.700 0.325 0.000 1.028 236 T CA -0.123 62.182 62.100 0.342 0.000 0.938 236 T CB -0.602 68.520 68.868 0.423 0.000 1.046 236 T HN 0.261 nan 8.240 nan 0.000 0.587 237 S N 0.113 115.899 115.700 0.143 0.000 2.616 237 S HA 0.470 4.939 4.470 -0.001 0.000 0.277 237 S C 0.657 175.237 174.600 -0.033 0.000 1.234 237 S CA -0.984 57.259 58.200 0.072 0.000 1.028 237 S CB 0.863 64.100 63.200 0.062 0.000 0.988 237 S HN 0.251 nan 8.310 nan 0.000 0.522 238 F N 2.140 121.952 119.950 -0.230 0.000 2.171 238 F HA -0.043 4.482 4.527 -0.004 0.000 0.300 238 F C 2.341 178.072 175.800 -0.114 0.000 1.090 238 F CA 2.412 60.271 58.000 -0.235 0.000 1.293 238 F CB -0.985 37.867 39.000 -0.247 0.000 1.013 238 F HN 0.838 nan 8.300 nan 0.000 0.486 239 D N -0.195 120.269 120.400 0.107 0.000 2.087 239 D HA -0.176 4.463 4.640 -0.001 0.000 0.192 239 D C 2.216 178.463 176.300 -0.087 0.000 0.993 239 D CA 2.142 56.170 54.000 0.046 0.000 0.828 239 D CB -1.223 39.615 40.800 0.064 0.000 0.968 239 D HN 0.187 nan 8.370 nan 0.000 0.448 240 V N 0.224 120.086 119.914 -0.087 0.000 2.295 240 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 240 V C 2.859 178.870 176.094 -0.140 0.000 1.049 240 V CA 2.080 64.311 62.300 -0.116 0.000 1.024 240 V CB -0.506 31.236 31.823 -0.135 0.000 0.648 240 V HN 0.495 nan 8.190 nan 0.000 0.447 241 M N -0.100 119.399 119.600 -0.168 0.000 2.213 241 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 241 M C 2.520 178.652 176.300 -0.280 0.000 1.062 241 M CA 2.267 57.455 55.300 -0.187 0.000 1.105 241 M CB -0.468 32.025 32.600 -0.179 0.000 1.385 241 M HN 0.463 nan 8.290 nan 0.000 0.417 242 K N 0.140 120.276 120.400 -0.441 0.000 2.057 242 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 242 K C 1.794 178.264 176.600 -0.217 0.000 1.049 242 K CA 1.904 57.937 56.287 -0.424 0.000 0.931 242 K CB -1.821 30.354 32.500 -0.542 0.000 0.714 242 K HN 0.623 nan 8.250 nan 0.000 0.440 243 Q N 1.066 120.767 119.800 -0.165 0.000 2.329 243 Q HA 0.164 4.503 4.340 -0.001 0.000 0.208 243 Q C 0.579 176.522 176.000 -0.095 0.000 0.934 243 Q CA 0.382 56.120 55.803 -0.109 0.000 0.951 243 Q CB -0.558 28.131 28.738 -0.082 0.000 1.017 243 Q HN 0.630 nan 8.270 nan 0.000 0.490 244 N N 0.286 118.921 118.700 -0.108 0.000 2.706 244 N HA 0.294 5.034 4.740 -0.001 0.000 0.240 244 N C -2.477 172.979 175.510 -0.090 0.000 1.039 244 N CA -2.472 50.530 53.050 -0.079 0.000 0.888 244 N CB 1.925 40.378 38.487 -0.058 0.000 1.128 244 N HN -0.104 nan 8.380 nan 0.000 0.512 245 P HA -0.138 nan 4.420 nan 0.000 0.218 245 P C 1.368 178.608 177.300 -0.100 0.000 1.146 245 P CA 1.129 64.178 63.100 -0.085 0.000 0.820 245 P CB 0.224 31.889 31.700 -0.059 0.000 0.778 246 M N -1.570 117.978 119.600 -0.087 0.000 2.659 246 M HA 0.002 4.481 4.480 -0.001 0.000 0.243 246 M C 1.316 177.520 176.300 -0.160 0.000 1.111 246 M CA 1.593 56.836 55.300 -0.096 0.000 1.070 246 M CB -1.136 31.435 32.600 -0.048 0.000 1.525 246 M HN 0.142 nan 8.290 nan 0.000 0.517 247 T N -3.896 110.543 114.554 -0.193 0.000 3.168 247 T HA 0.026 4.376 4.350 -0.001 0.000 0.261 247 T C 1.065 175.564 174.700 -0.336 0.000 0.931 247 T CA 0.250 62.189 62.100 -0.268 0.000 0.949 247 T CB -0.542 68.263 68.868 -0.105 0.000 1.229 247 T HN 0.239 nan 8.240 nan 0.000 0.504 248 N N 1.458 120.046 118.700 -0.187 0.000 2.609 248 N HA -0.070 4.670 4.740 -0.001 0.000 0.190 248 N C 0.171 175.725 175.510 0.073 0.000 1.157 248 N CA 0.267 53.272 53.050 -0.075 0.000 0.918 248 N CB -1.315 37.100 38.487 -0.120 0.000 0.978 248 N HN 0.677 nan 8.380 nan 0.000 0.448 249 Y N -1.440 118.886 120.300 0.043 0.000 4.236 249 Y HA -0.340 4.209 4.550 -0.002 0.000 0.220 249 Y C 1.756 177.745 175.900 0.149 0.000 1.115 249 Y CA 0.958 59.129 58.100 0.119 0.000 1.811 249 Y CB -2.603 35.974 38.460 0.196 0.000 1.581 249 Y HN 0.449 nan 8.280 nan 0.000 0.643 250 T N -4.812 109.738 114.554 -0.007 0.000 2.737 250 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 250 T C 1.564 176.296 174.700 0.054 0.000 1.038 250 T CA 1.309 63.303 62.100 -0.178 0.000 1.144 250 T CB -0.696 68.021 68.868 -0.252 0.000 0.866 250 T HN 0.597 nan 8.240 nan 0.000 0.434 251 T N 2.361 116.935 114.554 0.034 0.000 4.597 251 T HA 0.550 4.899 4.350 -0.001 0.000 0.214 251 T C -0.015 174.741 174.700 0.093 0.000 0.868 251 T CA 0.277 62.403 62.100 0.044 0.000 1.157 251 T CB -1.268 67.606 68.868 0.009 0.000 1.378 251 T HN 0.440 nan 8.240 nan 0.000 1.011 252 L N 0.785 122.084 121.223 0.126 0.000 2.479 252 L HA 0.467 4.806 4.340 -0.001 0.000 0.255 252 L C -2.347 174.573 176.870 0.082 0.000 1.026 252 L CA -2.486 52.428 54.840 0.123 0.000 0.842 252 L CB 2.509 44.677 42.059 0.182 0.000 1.444 252 L HN 0.094 nan 8.230 nan 0.000 0.409 253 P HA 0.086 nan 4.420 nan 0.000 0.267 253 P C 0.513 177.812 177.300 -0.003 0.000 1.205 253 P CA -0.217 62.894 63.100 0.017 0.000 0.765 253 P CB 0.649 32.350 31.700 0.001 0.000 0.828 254 T N -1.912 112.640 114.554 -0.003 0.000 3.085 254 T HA -0.102 4.247 4.350 -0.001 0.000 0.263 254 T C 1.551 176.215 174.700 -0.061 0.000 1.127 254 T CA 1.008 63.088 62.100 -0.032 0.000 1.103 254 T CB -0.627 68.237 68.868 -0.007 0.000 0.921 254 T HN 0.388 nan 8.240 nan 0.000 0.510 255 S N 1.250 116.923 115.700 -0.046 0.000 2.387 255 S HA 0.033 4.502 4.470 -0.001 0.000 0.226 255 S C 2.324 176.880 174.600 -0.075 0.000 1.026 255 S CA 0.760 58.927 58.200 -0.054 0.000 0.972 255 S CB -1.076 62.103 63.200 -0.036 0.000 0.814 255 S HN 0.719 nan 8.310 nan 0.000 0.477 256 I N 0.614 121.140 120.570 -0.073 0.000 2.235 256 I HA 0.462 4.632 4.170 -0.001 0.000 0.241 256 I C 1.520 177.540 176.117 -0.162 0.000 1.085 256 I CA 0.989 62.232 61.300 -0.095 0.000 1.378 256 I CB -0.779 37.183 38.000 -0.062 0.000 1.076 256 I HN 0.453 nan 8.210 nan 0.000 0.415 257 M N 0.917 120.410 119.600 -0.177 0.000 2.149 257 M HA 0.365 4.845 4.480 -0.001 0.000 0.273 257 M C -1.943 174.140 176.300 -0.362 0.000 0.972 257 M CA -0.571 54.544 55.300 -0.308 0.000 0.984 257 M CB 1.976 34.367 32.600 -0.347 0.000 1.699 257 M HN 0.450 nan 8.290 nan 0.000 0.462 258 D N 2.110 122.314 120.400 -0.327 0.000 2.274 258 D HA 0.248 4.887 4.640 -0.001 0.000 0.239 258 D C 0.689 176.816 176.300 -0.288 0.000 1.104 258 D CA 0.013 53.869 54.000 -0.240 0.000 0.840 258 D CB 0.974 41.697 40.800 -0.128 0.000 1.100 258 D HN 0.596 nan 8.370 nan 0.000 0.477 259 H N 2.292 121.345 119.070 -0.028 0.000 2.512 259 H HA 0.015 4.571 4.556 -0.000 0.000 0.279 259 H C 1.835 177.158 175.328 -0.008 0.000 0.999 259 H CA 0.930 56.974 56.048 -0.008 0.000 1.283 259 H CB 0.234 30.006 29.762 0.016 0.000 1.421 259 H HN 0.521 nan 8.280 nan 0.000 0.554 260 S N 1.387 117.136 115.700 0.082 0.000 2.442 260 S HA -0.049 4.420 4.470 -0.001 0.000 0.236 260 S C 2.191 176.791 174.600 0.001 0.000 1.007 260 S CA 0.810 59.032 58.200 0.038 0.000 0.965 260 S CB -0.288 62.924 63.200 0.020 0.000 0.773 260 S HN 0.182 nan 8.310 nan 0.000 0.504 261 I N -0.506 120.043 120.570 -0.035 0.000 2.315 261 I HA 0.088 4.257 4.170 -0.001 0.000 0.233 261 I C 1.076 177.162 176.117 -0.052 0.000 1.067 261 I CA 0.540 61.801 61.300 -0.066 0.000 1.376 261 I CB -0.127 37.804 38.000 -0.115 0.000 1.143 261 I HN 0.296 nan 8.210 nan 0.000 0.421 262 S N 1.192 116.856 115.700 -0.060 0.000 2.619 262 S HA 0.463 4.932 4.470 -0.001 0.000 0.280 262 S C -2.782 171.850 174.600 0.052 0.000 1.150 262 S CA -1.454 56.745 58.200 -0.001 0.000 0.978 262 S CB 1.644 64.826 63.200 -0.030 0.000 1.041 262 S HN -0.156 nan 8.310 nan 0.000 0.485 263 P HA 0.291 nan 4.420 nan 0.000 0.286 263 P C 1.232 178.718 177.300 0.309 0.000 1.269 263 P CA -0.268 63.028 63.100 0.327 0.000 0.787 263 P CB 0.006 31.865 31.700 0.265 0.000 0.920 264 F N 1.746 121.912 119.950 0.361 0.000 2.063 264 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 264 F C 1.868 177.870 175.800 0.338 0.000 1.105 264 F CA 2.461 60.676 58.000 0.358 0.000 1.215 264 F CB -1.771 37.473 39.000 0.407 0.000 0.972 264 F HN 0.431 nan 8.300 nan 0.000 0.483 265 M N 1.441 121.212 119.600 0.284 0.000 2.618 265 M HA 0.506 4.986 4.480 -0.001 0.000 0.322 265 M C 0.971 177.513 176.300 0.402 0.000 1.471 265 M CA 0.064 55.513 55.300 0.248 0.000 1.450 265 M CB -1.450 31.083 32.600 -0.113 0.000 1.444 265 M HN 0.621 nan 8.290 nan 0.000 0.471 266 R N 0.906 121.669 120.500 0.439 0.000 2.013 266 R HA 0.060 4.400 4.340 -0.001 0.000 0.201 266 R C 1.996 178.476 176.300 0.300 0.000 1.312 266 R CA 1.823 58.122 56.100 0.332 0.000 1.076 266 R CB 0.265 30.711 30.300 0.242 0.000 0.817 266 R HN 0.587 nan 8.270 nan 0.000 0.494 267 K N -1.622 118.813 120.400 0.057 0.000 2.306 267 K HA 0.190 4.509 4.320 -0.001 0.000 0.200 267 K C 0.714 176.784 176.600 -0.884 0.000 1.083 267 K CA 0.570 56.709 56.287 -0.246 0.000 0.959 267 K CB 0.453 32.891 32.500 -0.104 0.000 0.994 267 K HN 0.767 nan 8.250 nan 0.000 0.492 268 G N 1.304 109.776 108.800 -0.547 0.000 2.198 268 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 268 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 268 G C 0.033 174.708 174.900 -0.375 0.000 1.025 268 G CA 0.669 45.432 45.100 -0.561 0.000 0.769 268 G HN 0.251 nan 8.290 nan 0.000 0.507 269 M N 0.232 119.698 119.600 -0.224 0.000 2.294 269 M HA 0.413 4.892 4.480 -0.001 0.000 0.335 269 M C -2.409 173.909 176.300 0.030 0.000 1.079 269 M CA -2.805 52.446 55.300 -0.082 0.000 0.982 269 M CB 1.467 34.000 32.600 -0.112 0.000 1.651 269 M HN -0.101 nan 8.290 nan 0.000 0.437 270 P HA 0.400 nan 4.420 nan 0.000 0.276 270 P C 0.687 178.050 177.300 0.104 0.000 1.230 270 P CA 0.458 63.661 63.100 0.170 0.000 0.776 270 P CB 0.755 32.613 31.700 0.264 0.000 0.888 271 G N 2.683 111.569 108.800 0.143 0.000 2.194 271 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.236 271 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.236 271 G C 0.998 175.635 174.900 -0.437 0.000 0.987 271 G CA 0.423 45.431 45.100 -0.154 0.000 0.635 271 G HN 0.540 nan 8.290 nan 0.000 0.520 272 D N 0.342 120.656 120.400 -0.144 0.000 2.182 272 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 272 D C 2.380 178.662 176.300 -0.031 0.000 0.986 272 D CA 1.915 55.867 54.000 -0.081 0.000 0.847 272 D CB -0.337 40.484 40.800 0.035 0.000 0.942 272 D HN 0.707 nan 8.370 nan 0.000 0.467 273 W N 1.174 122.491 121.300 0.030 0.000 2.313 273 W HA -0.206 4.454 4.660 0.000 0.000 0.293 273 W C 1.337 177.905 176.519 0.081 0.000 1.216 273 W CA 0.650 58.027 57.345 0.053 0.000 1.223 273 W CB -1.036 28.379 29.460 -0.076 0.000 1.138 273 W HN 0.020 nan 8.180 nan 0.000 0.535 274 K N 0.753 120.667 120.400 -0.810 0.000 2.286 274 K HA -0.163 4.157 4.320 -0.001 0.000 0.203 274 K C 1.305 177.683 176.600 -0.370 0.000 1.045 274 K CA 1.493 57.303 56.287 -0.796 0.000 0.935 274 K CB -0.318 31.585 32.500 -0.994 0.000 0.737 274 K HN 0.119 nan 8.250 nan 0.000 0.460 275 N N -0.439 118.061 118.700 -0.333 0.000 2.398 275 N HA -0.021 4.718 4.740 -0.001 0.000 0.188 275 N C 0.249 175.264 175.510 -0.826 0.000 1.122 275 N CA 0.824 53.534 53.050 -0.567 0.000 0.866 275 N CB 0.359 38.432 38.487 -0.689 0.000 0.970 275 N HN 0.346 nan 8.380 nan 0.000 0.462 276 Y N -1.973 118.303 120.300 -0.041 0.000 2.450 276 Y HA 0.268 4.817 4.550 -0.002 0.000 0.279 276 Y C 0.826 176.714 175.900 -0.020 0.000 1.106 276 Y CA -0.777 57.313 58.100 -0.017 0.000 1.143 276 Y CB -0.008 38.450 38.460 -0.003 0.000 1.328 276 Y HN -0.062 nan 8.280 nan 0.000 0.553 277 F N 2.770 122.823 119.950 0.172 0.000 2.421 277 F HA 0.566 5.092 4.527 -0.001 0.000 0.358 277 F C 0.887 176.720 175.800 0.055 0.000 1.115 277 F CA -0.849 57.226 58.000 0.124 0.000 1.160 277 F CB -0.691 38.458 39.000 0.249 0.000 1.123 277 F HN 0.022 nan 8.300 nan 0.000 0.508 278 T N 0.533 115.086 114.554 -0.002 0.000 2.926 278 T HA 0.244 4.593 4.350 -0.001 0.000 0.307 278 T C 1.164 175.858 174.700 -0.010 0.000 1.059 278 T CA 0.179 62.267 62.100 -0.020 0.000 1.122 278 T CB 0.978 69.822 68.868 -0.040 0.000 0.972 278 T HN 0.971 nan 8.240 nan 0.000 0.545 279 V N 2.744 122.653 119.914 -0.009 0.000 2.764 279 V HA -0.204 3.915 4.120 -0.001 0.000 0.261 279 V C 2.721 178.809 176.094 -0.010 0.000 1.108 279 V CA 2.225 64.526 62.300 0.001 0.000 1.129 279 V CB -1.823 29.995 31.823 -0.008 0.000 0.701 279 V HN 1.078 nan 8.190 nan 0.000 0.495 280 A N -0.929 121.872 122.820 -0.031 0.000 1.844 280 A HA -0.134 4.185 4.320 -0.001 0.000 0.212 280 A C 2.225 179.762 177.584 -0.079 0.000 1.221 280 A CA 1.266 53.275 52.037 -0.047 0.000 0.607 280 A CB -0.612 18.357 19.000 -0.052 0.000 0.878 280 A HN 0.425 nan 8.150 nan 0.000 0.451 281 Q N 0.220 119.948 119.800 -0.119 0.000 2.242 281 Q HA -0.237 4.102 4.340 -0.001 0.000 0.211 281 Q C 2.240 178.137 176.000 -0.172 0.000 0.992 281 Q CA 1.680 57.344 55.803 -0.231 0.000 0.889 281 Q CB -1.007 27.586 28.738 -0.242 0.000 0.913 281 Q HN 0.835 nan 8.270 nan 0.000 0.422 282 N N 0.449 119.115 118.700 -0.056 0.000 2.092 282 N HA -0.168 4.571 4.740 -0.001 0.000 0.189 282 N C 2.008 177.512 175.510 -0.011 0.000 1.040 282 N CA 2.180 55.228 53.050 -0.004 0.000 0.845 282 N CB -0.418 38.125 38.487 0.094 0.000 1.017 282 N HN 0.575 nan 8.380 nan 0.000 0.426 283 E N 0.985 121.180 120.200 -0.007 0.000 2.333 283 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 283 E C 1.741 178.342 176.600 0.001 0.000 1.007 283 E CA 1.331 57.730 56.400 -0.003 0.000 0.845 283 E CB -0.739 28.959 29.700 -0.003 0.000 0.766 283 E HN 0.750 nan 8.360 nan 0.000 0.507 284 E N -1.574 118.617 120.200 -0.016 0.000 2.051 284 E HA -0.007 4.342 4.350 -0.001 0.000 0.189 284 E C 2.182 178.842 176.600 0.101 0.000 0.979 284 E CA 1.072 57.477 56.400 0.008 0.000 0.803 284 E CB -0.341 29.308 29.700 -0.085 0.000 0.761 284 E HN 0.618 nan 8.360 nan 0.000 0.451 285 F N 1.791 121.809 119.950 0.113 0.000 2.161 285 F HA -0.229 4.298 4.527 -0.001 0.000 0.300 285 F C 1.996 177.884 175.800 0.147 0.000 1.089 285 F CA 2.084 60.220 58.000 0.227 0.000 1.282 285 F CB -0.989 38.103 39.000 0.154 0.000 1.010 285 F HN 0.050 nan 8.300 nan 0.000 0.485 286 D N 0.084 120.515 120.400 0.051 0.000 2.077 286 D HA -0.032 4.607 4.640 -0.001 0.000 0.196 286 D C 2.480 178.838 176.300 0.097 0.000 0.986 286 D CA 2.369 56.380 54.000 0.019 0.000 0.829 286 D CB -0.846 39.934 40.800 -0.033 0.000 0.983 286 D HN 0.456 nan 8.370 nan 0.000 0.453 287 K N 0.952 121.398 120.400 0.077 0.000 2.044 287 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 287 K C 2.079 178.735 176.600 0.093 0.000 1.049 287 K CA 2.605 58.937 56.287 0.075 0.000 0.927 287 K CB -1.844 30.686 32.500 0.050 0.000 0.713 287 K HN 0.435 nan 8.250 nan 0.000 0.443 288 D N -1.051 119.412 120.400 0.105 0.000 2.117 288 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 288 D C 1.899 178.228 176.300 0.048 0.000 0.987 288 D CA 1.559 55.593 54.000 0.058 0.000 0.829 288 D CB -0.604 40.239 40.800 0.071 0.000 0.961 288 D HN 0.732 nan 8.370 nan 0.000 0.460 289 Y N 0.762 121.081 120.300 0.031 0.000 2.030 289 Y HA -0.130 4.419 4.550 -0.001 0.000 0.274 289 Y C 3.423 179.379 175.900 0.094 0.000 1.153 289 Y CA 3.684 61.861 58.100 0.127 0.000 1.115 289 Y CB -0.676 37.887 38.460 0.172 0.000 0.969 289 Y HN 0.323 nan 8.280 nan 0.000 0.488 290 Q N 0.456 120.579 119.800 0.539 0.000 2.268 290 Q HA -0.273 4.067 4.340 -0.001 0.000 0.210 290 Q C 2.103 178.199 176.000 0.160 0.000 0.988 290 Q CA 3.182 59.202 55.803 0.363 0.000 0.883 290 Q CB -1.527 27.330 28.738 0.199 0.000 0.911 290 Q HN 0.730 nan 8.270 nan 0.000 0.430 291 K N 1.570 122.015 120.400 0.076 0.000 1.967 291 K HA -0.110 4.210 4.320 -0.001 0.000 0.212 291 K C 2.218 178.782 176.600 -0.061 0.000 1.044 291 K CA 1.571 57.856 56.287 -0.004 0.000 0.942 291 K CB -0.737 31.743 32.500 -0.034 0.000 0.726 291 K HN 0.725 nan 8.250 nan 0.000 0.440 292 K N 0.014 120.308 120.400 -0.176 0.000 2.360 292 K HA -0.013 4.306 4.320 -0.001 0.000 0.201 292 K C 1.250 177.782 176.600 -0.113 0.000 1.046 292 K CA 1.093 57.227 56.287 -0.255 0.000 0.940 292 K CB -0.051 32.043 32.500 -0.677 0.000 0.748 292 K HN 0.283 nan 8.250 nan 0.000 0.465 293 M N 0.191 119.754 119.600 -0.061 0.000 2.576 293 M HA 0.211 4.691 4.480 -0.001 0.000 0.322 293 M C -0.148 176.194 176.300 0.069 0.000 1.184 293 M CA -0.295 55.012 55.300 0.012 0.000 0.967 293 M CB 0.451 33.024 32.600 -0.046 0.000 1.372 293 M HN -0.091 nan 8.290 nan 0.000 0.509 294 A N 0.265 123.111 122.820 0.043 0.000 2.451 294 A HA 0.521 4.840 4.320 -0.001 0.000 0.266 294 A C 1.397 179.004 177.584 0.040 0.000 1.119 294 A CA 1.055 53.119 52.037 0.047 0.000 0.786 294 A CB -0.249 18.767 19.000 0.027 0.000 1.061 294 A HN 0.885 nan 8.150 nan 0.000 0.503 295 G N 1.204 110.034 108.800 0.049 0.000 2.358 295 G HA2 0.046 4.006 3.960 -0.001 0.000 0.224 295 G HA3 0.046 4.006 3.960 -0.001 0.000 0.224 295 G C 0.958 175.896 174.900 0.063 0.000 1.073 295 G CA 0.540 45.668 45.100 0.046 0.000 0.635 295 G HN 2.152 nan 8.290 nan 0.000 0.509 296 S N 0.748 116.489 115.700 0.068 0.000 2.558 296 S HA 0.478 4.947 4.470 -0.001 0.000 0.293 296 S C 1.431 176.075 174.600 0.074 0.000 1.292 296 S CA 1.644 59.888 58.200 0.074 0.000 1.063 296 S CB 0.060 63.290 63.200 0.049 0.000 0.831 296 S HN 1.622 nan 8.310 nan 0.000 0.499 297 T N 1.079 115.706 114.554 0.121 0.000 3.107 297 T HA 0.294 4.643 4.350 -0.001 0.000 0.249 297 T C 0.450 175.116 174.700 -0.057 0.000 1.096 297 T CA -0.346 61.843 62.100 0.147 0.000 1.012 297 T CB -0.290 68.788 68.868 0.349 0.000 0.977 297 T HN 0.380 nan 8.240 nan 0.000 0.527 298 L N 2.865 123.881 121.223 -0.345 0.000 2.453 298 L HA 0.456 4.796 4.340 -0.001 0.000 0.272 298 L C -0.375 176.247 176.870 -0.414 0.000 1.182 298 L CA 0.934 55.319 54.840 -0.759 0.000 0.858 298 L CB 0.444 42.090 42.059 -0.689 0.000 1.120 298 L HN 0.163 nan 8.230 nan 0.000 0.474 299 T N 5.012 119.157 114.554 -0.682 0.000 3.032 299 T HA 0.540 4.890 4.350 -0.001 0.000 0.312 299 T C -1.114 173.102 174.700 -0.806 0.000 1.078 299 T CA -0.235 61.582 62.100 -0.472 0.000 1.028 299 T CB 0.649 69.331 68.868 -0.310 0.000 1.091 299 T HN 0.197 nan 8.240 nan 0.000 0.457 300 F N 1.007 120.897 119.950 -0.099 0.000 2.532 300 F HA 0.761 5.287 4.527 -0.001 0.000 0.321 300 F C 0.810 176.555 175.800 -0.091 0.000 1.089 300 F CA -1.150 56.790 58.000 -0.101 0.000 0.926 300 F CB 1.159 40.199 39.000 0.066 0.000 1.168 300 F HN 0.604 nan 8.300 nan 0.000 0.459 301 R N 0.131 120.703 120.500 0.120 0.000 2.459 301 R HA 0.822 5.161 4.340 -0.001 0.000 0.281 301 R C -0.112 176.291 176.300 0.172 0.000 1.050 301 R CA 0.006 56.171 56.100 0.107 0.000 1.055 301 R CB 0.761 31.110 30.300 0.082 0.000 1.045 301 R HN 0.905 nan 8.270 nan 0.000 0.495 302 T N 0.000 114.657 114.554 0.172 0.000 3.816 302 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 302 T CA 0.000 62.266 62.100 0.277 0.000 1.349 302 T CB 0.000 68.993 68.868 0.208 0.000 0.612 302 T HN 0.000 nan 8.240 nan 0.000 0.658