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 2d2c_1_N DATA FIRST_RESID 13 DATA SEQUENCE EIQALADDVT SKYVPPHVNI FYCLGGITLT CFLIQFATGF AMTFYYKPTV DATA SEQUENCE TEAYASVQYI MNEVSFGWLI RSIHRWSASM MVLMMILHVF RVYLTGGFKK DATA SEQUENCE PRELTWISGV ILAVITVSFG VTGYSLPWDQ VGYWAVKIVS GVPEAIPVVG DATA SEQUENCE VLISDLLRGG SSVGQATLTR YYSAHTFVLP WLIAVFMLLH FLMIRKQGIS DATA SEQUENCE GP 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.598 176.600 -0.003 0.000 1.382 13 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 13 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 14 I N 0.457 121.026 120.570 -0.003 0.000 3.524 14 I HA 0.376 4.546 4.170 0.000 0.000 0.239 14 I C 0.185 176.302 176.117 0.000 0.000 1.291 14 I CA -0.122 61.177 61.300 -0.002 0.000 1.048 14 I CB 0.078 38.077 38.000 -0.002 0.000 1.528 14 I HN 0.689 nan 8.210 nan 0.000 0.814 15 Q N 0.899 120.700 119.800 0.001 0.000 2.197 15 Q HA 0.309 4.649 4.340 0.000 0.000 0.401 15 Q C 0.354 176.356 176.000 0.003 0.000 0.500 15 Q CA 0.002 55.806 55.803 0.002 0.000 1.078 15 Q CB -0.612 28.128 28.738 0.003 0.000 0.851 15 Q HN 0.719 nan 8.270 nan 0.000 0.415 16 A N 0.493 123.316 122.820 0.004 0.000 2.219 16 A HA 0.182 4.502 4.320 0.000 0.000 0.201 16 A C 0.227 177.815 177.584 0.006 0.000 1.345 16 A CA 0.224 52.264 52.037 0.005 0.000 0.930 16 A CB -1.602 17.401 19.000 0.006 0.000 0.743 16 A HN 0.411 nan 8.150 nan 0.000 0.519 17 L N -3.258 117.968 121.223 0.005 0.000 4.376 17 L HA -0.105 4.235 4.340 0.000 0.000 0.560 17 L C 1.062 177.937 176.870 0.008 0.000 1.287 17 L CA 1.754 56.597 54.840 0.006 0.000 0.548 17 L CB 0.002 42.065 42.059 0.005 0.000 0.519 17 L HN 0.641 nan 8.230 nan 0.000 1.089 18 A N 0.629 123.454 122.820 0.009 0.000 2.588 18 A HA 0.314 4.634 4.320 0.000 0.000 0.172 18 A C 0.396 177.991 177.584 0.018 0.000 1.149 18 A CA 0.414 52.459 52.037 0.014 0.000 1.987 18 A CB -0.452 18.557 19.000 0.014 0.000 2.500 18 A HN 0.632 nan 8.150 nan 0.000 0.982 19 D N 1.140 121.554 120.400 0.023 0.000 2.319 19 D HA 0.085 4.725 4.640 0.000 0.000 0.230 19 D C -0.635 175.674 176.300 0.015 0.000 1.094 19 D CA 0.012 54.032 54.000 0.033 0.000 0.856 19 D CB -0.391 40.441 40.800 0.053 0.000 0.915 19 D HN 0.250 nan 8.370 nan 0.000 0.517 20 D N 0.667 121.071 120.400 0.007 0.000 2.773 20 D HA -0.041 4.599 4.640 0.000 0.000 0.225 20 D C 1.303 177.599 176.300 -0.007 0.000 1.065 20 D CA 0.328 54.325 54.000 -0.004 0.000 1.308 20 D CB -0.012 40.787 40.800 -0.002 0.000 1.144 20 D HN 0.268 nan 8.370 nan 0.000 0.462 21 V N -3.012 116.893 119.914 -0.014 0.000 6.173 21 V HA 0.063 4.183 4.120 0.000 0.000 0.089 21 V C 0.310 176.378 176.094 -0.042 0.000 1.031 21 V CA -0.382 61.908 62.300 -0.018 0.000 0.769 21 V CB 0.151 31.975 31.823 0.001 0.000 1.094 21 V HN 0.078 nan 8.190 nan 0.000 0.708 22 T N 1.380 115.921 114.554 -0.021 0.000 2.758 22 T HA 0.786 5.136 4.350 0.000 0.000 0.285 22 T C 0.234 174.805 174.700 -0.216 0.000 0.981 22 T CA 0.541 62.600 62.100 -0.068 0.000 0.965 22 T CB 1.448 70.366 68.868 0.082 0.000 0.927 22 T HN 0.577 nan 8.240 nan 0.000 0.448 23 S N 0.877 116.155 115.700 -0.704 0.000 2.389 23 S HA 0.028 4.498 4.470 0.000 0.000 0.261 23 S C 1.439 175.256 174.600 -1.306 0.000 0.992 23 S CA -0.568 56.917 58.200 -1.192 0.000 1.497 23 S CB 0.225 63.224 63.200 -0.334 0.000 1.217 23 S HN 0.688 nan 8.310 nan 0.000 0.633 24 K N 1.965 121.897 120.400 -0.781 0.000 2.616 24 K HA 0.007 4.327 4.320 0.000 0.000 0.192 24 K C 0.442 176.883 176.600 -0.265 0.000 1.031 24 K CA 0.388 56.440 56.287 -0.393 0.000 1.004 24 K CB -0.580 31.790 32.500 -0.217 0.000 0.810 24 K HN 0.532 nan 8.250 nan 0.000 0.497 25 Y N 1.360 121.658 120.300 -0.004 0.000 2.701 25 Y HA 0.124 4.674 4.550 0.000 0.000 0.479 25 Y C 1.202 177.101 175.900 -0.002 0.000 1.395 25 Y CA -1.676 56.422 58.100 -0.002 0.000 2.112 25 Y CB -1.000 37.459 38.460 -0.002 0.000 1.802 25 Y HN -0.031 nan 8.280 nan 0.000 0.674 26 V N -3.201 116.878 119.914 0.276 0.000 3.865 26 V HA -0.106 4.014 4.120 0.000 0.000 0.463 26 V C -3.161 172.984 176.094 0.085 0.000 0.682 26 V CA -1.498 60.887 62.300 0.142 0.000 1.913 26 V CB -2.734 29.177 31.823 0.147 0.000 2.326 26 V HN 0.777 nan 8.190 nan 0.000 0.496 27 P HA 0.746 nan 4.420 nan 0.000 0.301 27 P C -1.201 176.133 177.300 0.056 0.000 1.338 27 P CA -0.817 62.315 63.100 0.053 0.000 0.834 27 P CB 1.574 33.302 31.700 0.047 0.000 0.967 28 P HA 0.477 nan 4.420 nan 0.000 0.332 28 P C -1.137 176.257 177.300 0.156 0.000 1.348 28 P CA 0.055 63.207 63.100 0.087 0.000 0.840 28 P CB 0.568 32.302 31.700 0.056 0.000 2.049 29 H N -2.790 116.293 119.070 0.022 0.000 3.043 29 H HA 0.231 4.787 4.556 0.000 0.000 0.317 29 H C -1.361 173.988 175.328 0.035 0.000 1.321 29 H CA -0.773 55.289 56.048 0.023 0.000 1.243 29 H CB 0.236 30.009 29.762 0.019 0.000 1.924 29 H HN -0.043 nan 8.280 nan 0.000 0.527 30 V N 3.816 123.574 119.914 -0.259 0.000 2.358 30 V HA -0.033 4.088 4.120 0.000 0.000 0.234 30 V C -0.008 175.860 176.094 -0.377 0.000 1.239 30 V CA 1.019 63.163 62.300 -0.259 0.000 1.343 30 V CB -1.841 29.962 31.823 -0.034 0.000 1.377 30 V HN 0.645 nan 8.190 nan 0.000 0.487 31 N N 4.365 122.868 118.700 -0.329 0.000 2.511 31 N HA 0.455 5.195 4.740 0.000 0.000 0.249 31 N C 0.295 175.674 175.510 -0.219 0.000 0.971 31 N CA -0.762 52.288 53.050 -0.001 0.000 0.938 31 N CB 1.606 40.176 38.487 0.139 0.000 1.131 31 N HN 0.382 nan 8.380 nan 0.000 0.505 32 I N 1.853 122.187 120.570 -0.393 0.000 2.941 32 I HA -0.247 3.923 4.170 0.000 0.000 0.175 32 I C 1.953 177.257 176.117 -1.355 0.000 1.420 32 I CA 0.227 61.166 61.300 -0.602 0.000 0.737 32 I CB -0.053 37.905 38.000 -0.070 0.000 1.792 32 I HN 0.530 nan 8.210 nan 0.000 1.073 33 F N 1.211 120.702 119.950 -0.766 0.000 2.603 33 F HA -0.422 4.105 4.527 0.000 0.000 0.276 33 F C 1.256 176.810 175.800 -0.410 0.000 1.238 33 F CA 1.126 58.833 58.000 -0.487 0.000 1.512 33 F CB -2.639 36.251 39.000 -0.185 0.000 0.782 33 F HN 0.448 nan 8.300 nan 0.000 0.535 34 Y N -0.551 119.592 120.300 -0.262 0.000 2.913 34 Y HA -0.199 4.351 4.550 0.000 0.000 0.228 34 Y C 1.289 177.204 175.900 0.025 0.000 0.998 34 Y CA -0.480 57.531 58.100 -0.147 0.000 0.923 34 Y CB -2.684 35.571 38.460 -0.342 0.000 1.024 34 Y HN 0.472 nan 8.280 nan 0.000 0.520 35 C N -1.065 118.330 119.300 0.159 0.000 3.065 35 C HA 0.105 4.565 4.460 0.000 0.000 0.285 35 C C 2.455 177.511 174.990 0.110 0.000 1.257 35 C CA -0.496 58.582 59.018 0.101 0.000 1.691 35 C CB -0.558 27.212 27.740 0.049 0.000 2.089 35 C HN 0.753 nan 8.230 nan 0.000 0.630 36 L N 2.118 123.451 121.223 0.182 0.000 2.195 36 L HA -0.275 4.065 4.340 0.000 0.000 0.225 36 L C 2.460 179.317 176.870 -0.023 0.000 1.096 36 L CA 2.720 57.656 54.840 0.160 0.000 0.814 36 L CB -2.040 40.198 42.059 0.299 0.000 0.901 36 L HN 0.506 nan 8.230 nan 0.000 0.446 37 G N -1.039 107.704 108.800 -0.095 0.000 2.552 37 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 37 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 37 G C 1.602 176.356 174.900 -0.243 0.000 1.240 37 G CA 0.974 45.702 45.100 -0.620 0.000 0.796 37 G HN 0.512 nan 8.290 nan 0.000 0.568 38 G N 0.817 109.562 108.800 -0.092 0.000 2.440 38 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 38 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 38 G C 1.702 176.568 174.900 -0.058 0.000 1.154 38 G CA 0.973 46.027 45.100 -0.076 0.000 0.767 38 G HN 0.311 nan 8.290 nan 0.000 0.552 39 I N 1.552 122.100 120.570 -0.036 0.000 2.127 39 I HA -0.171 3.999 4.170 0.000 0.000 0.241 39 I C 2.959 179.062 176.117 -0.023 0.000 1.075 39 I CA 1.787 63.078 61.300 -0.014 0.000 1.334 39 I CB -1.664 36.346 38.000 0.017 0.000 1.040 39 I HN 0.134 nan 8.210 nan 0.000 0.405 40 T N 2.211 116.734 114.554 -0.052 0.000 2.570 40 T HA -0.272 4.078 4.350 0.000 0.000 0.266 40 T C 2.080 176.763 174.700 -0.028 0.000 1.071 40 T CA 2.092 64.158 62.100 -0.057 0.000 1.172 40 T CB -0.866 67.926 68.868 -0.126 0.000 0.864 40 T HN 0.394 nan 8.240 nan 0.000 0.421 41 L N 0.710 121.909 121.223 -0.040 0.000 1.991 41 L HA -0.274 4.066 4.340 0.000 0.000 0.221 41 L C 2.394 179.312 176.870 0.080 0.000 1.079 41 L CA 2.306 57.158 54.840 0.020 0.000 0.778 41 L CB -1.244 40.827 42.059 0.020 0.000 0.893 41 L HN 0.309 nan 8.230 nan 0.000 0.437 42 T N -0.103 114.468 114.554 0.028 0.000 2.481 42 T HA -0.391 3.959 4.350 0.000 0.000 0.252 42 T C 1.813 176.541 174.700 0.046 0.000 1.242 42 T CA 2.403 64.519 62.100 0.027 0.000 1.170 42 T CB -1.270 67.598 68.868 0.000 0.000 0.860 42 T HN 0.711 nan 8.240 nan 0.000 0.422 43 C N 0.898 120.212 119.300 0.023 0.000 2.396 43 C HA -0.143 4.317 4.460 0.000 0.000 0.288 43 C C 2.215 177.193 174.990 -0.021 0.000 1.253 43 C CA 0.447 59.464 59.018 -0.002 0.000 1.834 43 C CB -2.080 25.656 27.740 -0.006 0.000 2.035 43 C HN 0.601 nan 8.230 nan 0.000 0.514 44 F N 1.838 121.735 119.950 -0.088 0.000 2.039 44 F HA -0.036 4.491 4.527 0.000 0.000 0.294 44 F C 2.034 177.813 175.800 -0.036 0.000 1.130 44 F CA 1.520 59.454 58.000 -0.109 0.000 1.189 44 F CB -0.591 38.337 39.000 -0.120 0.000 0.983 44 F HN 0.061 nan 8.300 nan 0.000 0.471 45 L N 0.411 121.658 121.223 0.040 0.000 2.450 45 L HA -0.232 4.108 4.340 0.000 0.000 0.225 45 L C 2.185 179.014 176.870 -0.070 0.000 1.145 45 L CA 0.990 55.815 54.840 -0.025 0.000 0.801 45 L CB -0.736 41.354 42.059 0.052 0.000 0.924 45 L HN 0.322 nan 8.230 nan 0.000 0.447 46 I N -1.599 118.911 120.570 -0.100 0.000 2.480 46 I HA -0.159 4.011 4.170 0.000 0.000 0.251 46 I C 2.387 178.452 176.117 -0.086 0.000 1.124 46 I CA 0.518 61.777 61.300 -0.068 0.000 1.444 46 I CB 0.079 38.048 38.000 -0.052 0.000 1.098 46 I HN 0.209 nan 8.210 nan 0.000 0.428 47 Q N 0.144 119.812 119.800 -0.220 0.000 2.212 47 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 47 Q C 1.900 177.777 176.000 -0.205 0.000 0.950 47 Q CA 1.306 56.993 55.803 -0.193 0.000 0.863 47 Q CB -0.314 28.161 28.738 -0.439 0.000 0.944 47 Q HN 0.449 nan 8.270 nan 0.000 0.465 48 F N 0.277 119.837 119.950 -0.650 0.000 2.134 48 F HA -0.169 4.358 4.527 0.000 0.000 0.299 48 F C 1.635 177.357 175.800 -0.131 0.000 1.097 48 F CA 1.312 59.022 58.000 -0.483 0.000 1.264 48 F CB -0.258 38.421 39.000 -0.534 0.000 1.001 48 F HN 0.089 nan 8.300 nan 0.000 0.479 49 A N 0.361 123.262 122.820 0.134 0.000 1.861 49 A HA -0.117 4.203 4.320 0.000 0.000 0.214 49 A C 2.274 179.822 177.584 -0.060 0.000 1.322 49 A CA 2.492 54.599 52.037 0.118 0.000 0.601 49 A CB -1.707 17.346 19.000 0.089 0.000 0.966 49 A HN 0.503 nan 8.150 nan 0.000 0.471 50 T N -1.614 112.898 114.554 -0.069 0.000 2.616 50 T HA -0.256 4.094 4.350 0.000 0.000 0.261 50 T C 1.934 176.478 174.700 -0.259 0.000 1.105 50 T CA 2.866 64.888 62.100 -0.129 0.000 1.159 50 T CB -1.762 67.120 68.868 0.023 0.000 0.856 50 T HN 0.945 nan 8.240 nan 0.000 0.449 51 G N 1.641 110.328 108.800 -0.189 0.000 2.721 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 51 G C 1.206 175.952 174.900 -0.257 0.000 1.265 51 G CA 1.421 46.312 45.100 -0.348 0.000 0.796 51 G HN 0.583 nan 8.290 nan 0.000 0.620 52 F N 2.865 122.596 119.950 -0.365 0.000 2.032 52 F HA -0.167 4.360 4.527 0.000 0.000 0.297 52 F C 2.790 178.415 175.800 -0.291 0.000 1.125 52 F CA 1.855 59.645 58.000 -0.351 0.000 1.202 52 F CB -1.060 37.636 39.000 -0.508 0.000 0.958 52 F HN 0.317 nan 8.300 nan 0.000 0.491 53 A N 0.386 122.576 122.820 -1.050 0.000 2.131 53 A HA -0.315 4.005 4.320 0.000 0.000 0.224 53 A C 2.240 179.323 177.584 -0.835 0.000 1.172 53 A CA 2.573 53.906 52.037 -1.173 0.000 0.672 53 A CB -1.047 17.561 19.000 -0.653 0.000 0.815 53 A HN 0.683 nan 8.150 nan 0.000 0.477 54 M N -1.388 117.897 119.600 -0.524 0.000 2.492 54 M HA -0.023 4.457 4.480 0.000 0.000 0.255 54 M C 2.077 178.345 176.300 -0.053 0.000 1.139 54 M CA 1.171 56.285 55.300 -0.309 0.000 1.096 54 M CB -0.216 32.221 32.600 -0.271 0.000 1.360 54 M HN 0.600 nan 8.290 nan 0.000 0.480 55 T N -1.051 113.532 114.554 0.048 0.000 2.996 55 T HA -0.120 4.230 4.350 0.000 0.000 0.271 55 T C 1.243 176.180 174.700 0.394 0.000 1.126 55 T CA 1.061 63.362 62.100 0.336 0.000 1.103 55 T CB -0.476 68.681 68.868 0.482 0.000 0.870 55 T HN 0.187 nan 8.240 nan 0.000 0.528 56 F N 0.214 120.104 119.950 -0.101 0.000 2.512 56 F HA 0.337 4.864 4.527 0.000 0.000 0.296 56 F C 1.520 177.445 175.800 0.208 0.000 1.110 56 F CA -0.408 57.554 58.000 -0.064 0.000 1.446 56 F CB -0.126 38.672 39.000 -0.337 0.000 1.092 56 F HN 0.351 nan 8.300 nan 0.000 0.554 57 Y N -4.177 116.189 120.300 0.110 0.000 2.540 57 Y HA 0.102 4.652 4.550 0.000 0.000 0.257 57 Y C 0.007 175.949 175.900 0.070 0.000 1.090 57 Y CA -0.820 57.274 58.100 -0.010 0.000 1.242 57 Y CB 0.256 38.642 38.460 -0.122 0.000 1.325 57 Y HN -0.296 nan 8.280 nan 0.000 0.544 58 Y N 4.089 124.475 120.300 0.142 0.000 2.531 58 Y HA 0.183 4.733 4.550 0.000 0.000 0.347 58 Y C -0.142 175.826 175.900 0.113 0.000 1.024 58 Y CA -0.770 57.412 58.100 0.137 0.000 1.306 58 Y CB 0.196 38.771 38.460 0.192 0.000 1.149 58 Y HN -0.092 nan 8.280 nan 0.000 0.527 59 K N 9.209 129.449 120.400 -0.267 0.000 2.290 59 K HA 0.223 4.543 4.320 0.000 0.000 0.250 59 K C -2.633 173.574 176.600 -0.655 0.000 1.092 59 K CA -1.828 54.245 56.287 -0.356 0.000 1.006 59 K CB 0.434 32.837 32.500 -0.163 0.000 1.549 59 K HN 0.469 nan 8.250 nan 0.000 0.436 60 P HA 0.001 nan 4.420 nan 0.000 0.273 60 P C -0.497 176.601 177.300 -0.338 0.000 1.319 60 P CA 0.224 62.895 63.100 -0.717 0.000 0.885 60 P CB 0.975 32.315 31.700 -0.601 0.000 1.015 61 T N 1.354 115.755 114.554 -0.254 0.000 2.786 61 T HA 0.187 4.537 4.350 0.000 0.000 0.316 61 T C 1.253 175.785 174.700 -0.280 0.000 1.503 61 T CA -0.076 61.902 62.100 -0.204 0.000 1.019 61 T CB 0.815 69.565 68.868 -0.196 0.000 1.415 61 T HN 0.025 nan 8.240 nan 0.000 0.496 62 V N 1.178 120.927 119.914 -0.275 0.000 2.314 62 V HA -0.253 3.867 4.120 0.000 0.000 0.256 62 V C 1.837 177.544 176.094 -0.645 0.000 1.090 62 V CA 3.103 65.148 62.300 -0.425 0.000 1.105 62 V CB -2.094 29.564 31.823 -0.276 0.000 0.785 62 V HN 1.050 nan 8.190 nan 0.000 0.464 63 T N -1.807 112.499 114.554 -0.412 0.000 3.048 63 T HA 0.131 4.481 4.350 0.000 0.000 0.254 63 T C 1.081 175.665 174.700 -0.192 0.000 0.942 63 T CA 0.523 62.419 62.100 -0.341 0.000 0.931 63 T CB -0.099 68.635 68.868 -0.222 0.000 1.220 63 T HN 0.520 nan 8.240 nan 0.000 0.503 64 E N 1.395 121.496 120.200 -0.164 0.000 2.608 64 E HA 0.286 4.636 4.350 0.000 0.000 0.213 64 E C 0.833 177.372 176.600 -0.102 0.000 1.356 64 E CA 0.475 56.812 56.400 -0.105 0.000 1.201 64 E CB -0.603 29.029 29.700 -0.113 0.000 1.210 64 E HN 0.600 nan 8.360 nan 0.000 0.456 65 A N -0.268 122.509 122.820 -0.071 0.000 2.121 65 A HA 0.053 4.373 4.320 0.000 0.000 0.215 65 A C 1.721 179.438 177.584 0.222 0.000 1.861 65 A CA 0.345 52.420 52.037 0.064 0.000 0.850 65 A CB -0.927 18.097 19.000 0.040 0.000 1.346 65 A HN 0.435 nan 8.150 nan 0.000 0.597 66 Y N 1.304 121.642 120.300 0.063 0.000 2.053 66 Y HA -0.177 4.373 4.550 0.000 0.000 0.277 66 Y C 2.559 178.513 175.900 0.089 0.000 1.159 66 Y CA 2.085 60.245 58.100 0.101 0.000 1.125 66 Y CB -0.611 37.888 38.460 0.065 0.000 0.969 66 Y HN 0.301 nan 8.280 nan 0.000 0.492 67 A N -0.552 122.343 122.820 0.125 0.000 2.076 67 A HA -0.208 4.112 4.320 0.000 0.000 0.220 67 A C 2.405 179.996 177.584 0.012 0.000 1.160 67 A CA 2.178 54.217 52.037 0.004 0.000 0.653 67 A CB -1.219 17.816 19.000 0.059 0.000 0.801 67 A HN 0.651 nan 8.150 nan 0.000 0.455 68 S N -1.063 114.682 115.700 0.076 0.000 2.421 68 S HA -0.028 4.442 4.470 0.000 0.000 0.224 68 S C 1.672 176.385 174.600 0.188 0.000 1.035 68 S CA 1.028 59.318 58.200 0.150 0.000 0.953 68 S CB -0.582 62.692 63.200 0.124 0.000 0.810 68 S HN 0.237 nan 8.310 nan 0.000 0.497 69 V N 2.333 122.335 119.914 0.147 0.000 2.515 69 V HA -0.137 3.983 4.120 0.000 0.000 0.250 69 V C 2.808 178.936 176.094 0.057 0.000 1.058 69 V CA 1.835 64.209 62.300 0.124 0.000 1.064 69 V CB -1.083 30.801 31.823 0.103 0.000 0.675 69 V HN 0.533 nan 8.190 nan 0.000 0.461 70 Q N -1.001 118.755 119.800 -0.074 0.000 2.181 70 Q HA -0.259 4.081 4.340 0.000 0.000 0.205 70 Q C 2.115 178.150 176.000 0.058 0.000 0.980 70 Q CA 2.129 57.872 55.803 -0.100 0.000 0.862 70 Q CB -0.303 28.291 28.738 -0.240 0.000 0.905 70 Q HN 0.816 nan 8.270 nan 0.000 0.429 71 Y N 0.220 120.506 120.300 -0.024 0.000 2.293 71 Y HA -0.234 4.316 4.550 0.000 0.000 0.291 71 Y C 1.779 177.718 175.900 0.065 0.000 1.137 71 Y CA 0.379 58.485 58.100 0.010 0.000 1.202 71 Y CB 0.279 38.741 38.460 0.003 0.000 0.990 71 Y HN 0.063 nan 8.280 nan 0.000 0.537 72 I N -0.575 120.176 120.570 0.303 0.000 2.233 72 I HA -0.306 3.864 4.170 0.000 0.000 0.243 72 I C 2.132 178.389 176.117 0.233 0.000 1.093 72 I CA 0.971 62.413 61.300 0.236 0.000 1.380 72 I CB -0.623 37.467 38.000 0.149 0.000 1.067 72 I HN 0.200 nan 8.210 nan 0.000 0.413 73 M N 0.390 120.112 119.600 0.204 0.000 2.494 73 M HA -0.093 4.387 4.480 0.000 0.000 0.270 73 M C 0.468 176.911 176.300 0.238 0.000 1.092 73 M CA 1.441 56.883 55.300 0.236 0.000 1.085 73 M CB -1.493 31.203 32.600 0.159 0.000 1.211 73 M HN 0.156 nan 8.290 nan 0.000 0.481 74 N N 2.050 120.835 118.700 0.140 0.000 2.399 74 N HA 0.170 4.910 4.740 0.000 0.000 0.259 74 N C -0.089 175.469 175.510 0.080 0.000 1.160 74 N CA 0.306 53.409 53.050 0.088 0.000 0.946 74 N CB 1.049 39.549 38.487 0.022 0.000 1.156 74 N HN 0.309 nan 8.380 nan 0.000 0.489 75 E N -0.932 119.333 120.200 0.109 0.000 4.373 75 E HA -0.093 4.257 4.350 0.000 0.000 0.412 75 E C -1.432 175.284 176.600 0.193 0.000 0.537 75 E CA 0.188 56.644 56.400 0.092 0.000 1.539 75 E CB -0.808 28.861 29.700 -0.050 0.000 1.964 75 E HN 0.308 nan 8.360 nan 0.000 0.298 76 V N 1.589 121.642 119.914 0.231 0.000 2.709 76 V HA 0.517 4.637 4.120 0.000 0.000 0.308 76 V C -0.392 175.774 176.094 0.120 0.000 1.062 76 V CA -0.157 62.264 62.300 0.201 0.000 0.901 76 V CB 1.967 33.948 31.823 0.263 0.000 1.003 76 V HN 0.444 nan 8.190 nan 0.000 0.425 77 S N 5.994 121.699 115.700 0.008 0.000 3.350 77 S HA -0.081 4.389 4.470 0.000 0.000 0.391 77 S C 0.451 174.952 174.600 -0.164 0.000 0.887 77 S CA 1.004 59.078 58.200 -0.211 0.000 2.009 77 S CB -1.495 61.594 63.200 -0.185 0.000 1.135 77 S HN 1.205 nan 8.310 nan 0.000 0.653 78 F N -0.462 119.479 119.950 -0.015 0.000 2.914 78 F HA -0.303 4.224 4.527 0.000 0.000 0.304 78 F C 1.912 177.277 175.800 -0.725 0.000 0.712 78 F CA 0.070 57.770 58.000 -0.500 0.000 1.211 78 F CB -2.061 36.672 39.000 -0.445 0.000 1.515 78 F HN 0.717 nan 8.300 nan 0.000 0.350 79 G N 2.036 110.768 108.800 -0.113 0.000 2.764 79 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 79 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 79 G C 1.260 176.079 174.900 -0.135 0.000 1.259 79 G CA 1.787 46.853 45.100 -0.056 0.000 0.793 79 G HN 0.703 nan 8.290 nan 0.000 0.633 80 W N 0.523 121.890 121.300 0.111 0.000 2.235 80 W HA -0.272 4.388 4.660 0.000 0.000 0.330 80 W C 1.904 178.478 176.519 0.091 0.000 1.329 80 W CA 1.399 58.802 57.345 0.098 0.000 1.337 80 W CB -1.685 27.836 29.460 0.102 0.000 1.115 80 W HN 0.224 nan 8.180 nan 0.000 0.491 81 L N 1.292 122.040 121.223 -0.792 0.000 1.943 81 L HA -0.221 4.119 4.340 0.000 0.000 0.215 81 L C 2.611 179.292 176.870 -0.314 0.000 1.074 81 L CA 2.343 56.724 54.840 -0.765 0.000 0.759 81 L CB -1.348 39.824 42.059 -1.479 0.000 0.888 81 L HN -0.070 nan 8.230 nan 0.000 0.433 82 I N 0.301 120.676 120.570 -0.325 0.000 2.053 82 I HA -0.352 3.818 4.170 0.000 0.000 0.236 82 I C 2.736 178.807 176.117 -0.077 0.000 1.038 82 I CA 1.937 63.124 61.300 -0.189 0.000 1.304 82 I CB -0.961 36.911 38.000 -0.214 0.000 1.023 82 I HN 0.366 nan 8.210 nan 0.000 0.395 83 R N 0.995 121.460 120.500 -0.060 0.000 2.196 83 R HA -0.239 4.101 4.340 0.000 0.000 0.227 83 R C 2.335 178.713 176.300 0.131 0.000 1.108 83 R CA 2.721 58.836 56.100 0.025 0.000 0.884 83 R CB -1.298 29.032 30.300 0.049 0.000 0.839 83 R HN 0.335 nan 8.270 nan 0.000 0.431 84 S N 0.271 116.075 115.700 0.174 0.000 2.407 84 S HA -0.288 4.182 4.470 0.000 0.000 0.244 84 S C 1.971 176.766 174.600 0.326 0.000 1.077 84 S CA 1.999 60.371 58.200 0.288 0.000 1.159 84 S CB -0.685 62.709 63.200 0.323 0.000 1.045 84 S HN 0.417 nan 8.310 nan 0.000 0.438 85 I N 0.508 121.192 120.570 0.191 0.000 2.053 85 I HA -0.337 3.833 4.170 0.000 0.000 0.236 85 I C 2.385 178.609 176.117 0.179 0.000 1.038 85 I CA 2.247 63.641 61.300 0.156 0.000 1.304 85 I CB -0.724 37.300 38.000 0.041 0.000 1.023 85 I HN 0.371 nan 8.210 nan 0.000 0.395 86 H N 0.918 120.006 119.070 0.029 0.000 2.297 86 H HA -0.274 4.283 4.556 0.000 0.000 0.289 86 H C 2.420 177.767 175.328 0.030 0.000 1.105 86 H CA 2.454 58.499 56.048 -0.003 0.000 1.219 86 H CB -0.151 29.586 29.762 -0.042 0.000 1.351 86 H HN 0.111 nan 8.280 nan 0.000 0.481 87 R N -0.856 119.724 120.500 0.134 0.000 2.082 87 R HA -0.187 4.153 4.340 0.000 0.000 0.234 87 R C 2.190 178.452 176.300 -0.063 0.000 1.136 87 R CA 2.072 58.183 56.100 0.018 0.000 0.935 87 R CB -0.516 29.803 30.300 0.031 0.000 0.842 87 R HN 0.400 nan 8.270 nan 0.000 0.430 88 W N 0.073 121.373 121.300 -0.001 0.000 2.352 88 W HA -0.132 4.528 4.660 0.000 0.000 0.322 88 W C 2.815 179.306 176.519 -0.047 0.000 1.208 88 W CA 1.611 58.950 57.345 -0.010 0.000 1.286 88 W CB -1.183 28.279 29.460 0.003 0.000 1.167 88 W HN 0.104 nan 8.180 nan 0.000 0.469 89 S N 0.182 116.000 115.700 0.196 0.000 2.393 89 S HA -0.357 4.113 4.470 0.000 0.000 0.234 89 S C 1.833 176.410 174.600 -0.040 0.000 1.064 89 S CA 2.308 60.538 58.200 0.051 0.000 1.088 89 S CB -0.913 62.279 63.200 -0.012 0.000 0.939 89 S HN 0.229 nan 8.310 nan 0.000 0.448 90 A N 0.867 123.609 122.820 -0.130 0.000 1.830 90 A HA -0.074 4.246 4.320 0.000 0.000 0.214 90 A C 2.306 179.836 177.584 -0.091 0.000 1.218 90 A CA 2.286 54.218 52.037 -0.175 0.000 0.628 90 A CB -1.540 17.320 19.000 -0.234 0.000 0.860 90 A HN 0.636 nan 8.150 nan 0.000 0.454 91 S N -0.564 115.081 115.700 -0.091 0.000 2.512 91 S HA -0.139 4.331 4.470 0.000 0.000 0.253 91 S C 1.645 176.224 174.600 -0.036 0.000 0.984 91 S CA 1.411 59.559 58.200 -0.085 0.000 0.962 91 S CB -0.287 62.816 63.200 -0.161 0.000 0.747 91 S HN 0.430 nan 8.310 nan 0.000 0.525 92 M N 0.009 119.613 119.600 0.006 0.000 2.556 92 M HA 0.279 4.759 4.480 0.000 0.000 0.264 92 M C 1.986 178.296 176.300 0.017 0.000 1.163 92 M CA 0.887 56.220 55.300 0.055 0.000 1.186 92 M CB -0.971 31.701 32.600 0.120 0.000 1.321 92 M HN 0.385 nan 8.290 nan 0.000 0.485 93 M N 0.284 119.878 119.600 -0.011 0.000 2.117 93 M HA -0.151 4.329 4.480 0.000 0.000 0.262 93 M C 1.642 177.922 176.300 -0.033 0.000 1.065 93 M CA 1.475 56.761 55.300 -0.023 0.000 1.114 93 M CB -0.022 32.554 32.600 -0.040 0.000 1.361 93 M HN 0.031 nan 8.290 nan 0.000 0.408 94 V N 0.613 120.503 119.914 -0.041 0.000 2.828 94 V HA -0.263 3.857 4.120 0.000 0.000 0.260 94 V C 2.191 178.257 176.094 -0.046 0.000 1.101 94 V CA 1.409 63.680 62.300 -0.048 0.000 1.123 94 V CB -1.060 30.733 31.823 -0.050 0.000 0.704 94 V HN 0.583 nan 8.190 nan 0.000 0.493 95 L N -1.043 120.165 121.223 -0.025 0.000 2.121 95 L HA -0.003 4.337 4.340 0.000 0.000 0.200 95 L C 2.528 179.384 176.870 -0.022 0.000 1.077 95 L CA 0.968 55.799 54.840 -0.015 0.000 0.766 95 L CB -0.101 41.970 42.059 0.022 0.000 0.931 95 L HN 0.183 nan 8.230 nan 0.000 0.452 96 M N -0.438 119.163 119.600 0.001 0.000 2.192 96 M HA -0.325 4.155 4.480 0.000 0.000 0.259 96 M C 2.152 178.453 176.300 0.003 0.000 1.071 96 M CA 1.913 57.222 55.300 0.015 0.000 1.082 96 M CB -1.191 31.418 32.600 0.016 0.000 1.373 96 M HN 0.446 nan 8.290 nan 0.000 0.408 97 M N 0.291 119.873 119.600 -0.029 0.000 2.064 97 M HA -0.196 4.284 4.480 0.000 0.000 0.260 97 M C 2.111 178.368 176.300 -0.071 0.000 1.073 97 M CA 1.751 57.035 55.300 -0.027 0.000 1.124 97 M CB -0.177 32.388 32.600 -0.059 0.000 1.326 97 M HN 0.132 nan 8.290 nan 0.000 0.410 98 I N 0.948 121.414 120.570 -0.173 0.000 2.185 98 I HA -0.381 3.789 4.170 0.000 0.000 0.246 98 I C 2.271 177.924 176.117 -0.773 0.000 1.088 98 I CA 1.476 62.542 61.300 -0.391 0.000 1.347 98 I CB -0.779 37.024 38.000 -0.330 0.000 1.041 98 I HN 0.441 nan 8.210 nan 0.000 0.415 99 L N -0.297 120.631 121.223 -0.492 0.000 2.083 99 L HA -0.238 4.102 4.340 0.000 0.000 0.209 99 L C 2.728 179.542 176.870 -0.093 0.000 1.083 99 L CA 1.696 56.326 54.840 -0.350 0.000 0.752 99 L CB -1.422 40.670 42.059 0.054 0.000 0.899 99 L HN 0.333 nan 8.230 nan 0.000 0.433 100 H N 0.581 119.595 119.070 -0.093 0.000 2.460 100 H HA -0.125 4.431 4.556 0.000 0.000 0.297 100 H C 1.913 177.265 175.328 0.040 0.000 1.103 100 H CA 1.578 57.638 56.048 0.020 0.000 1.292 100 H CB -0.087 29.677 29.762 0.004 0.000 1.376 100 H HN 0.064 nan 8.280 nan 0.000 0.531 101 V N -0.124 119.684 119.914 -0.176 0.000 2.323 101 V HA -0.168 3.952 4.120 0.000 0.000 0.244 101 V C 2.244 178.439 176.094 0.168 0.000 1.041 101 V CA 1.704 63.942 62.300 -0.104 0.000 1.025 101 V CB -0.889 30.854 31.823 -0.134 0.000 0.656 101 V HN 0.392 nan 8.190 nan 0.000 0.451 102 F N -0.052 119.972 119.950 0.124 0.000 2.043 102 F HA -0.231 4.296 4.527 0.000 0.000 0.297 102 F C 2.871 178.774 175.800 0.171 0.000 1.121 102 F CA 1.471 59.573 58.000 0.171 0.000 1.199 102 F CB -0.494 38.599 39.000 0.154 0.000 0.968 102 F HN 0.013 nan 8.300 nan 0.000 0.478 103 R N 1.429 122.135 120.500 0.344 0.000 2.165 103 R HA -0.206 4.134 4.340 0.000 0.000 0.254 103 R C 1.857 178.231 176.300 0.124 0.000 1.153 103 R CA 1.664 57.880 56.100 0.193 0.000 0.971 103 R CB -1.094 29.314 30.300 0.180 0.000 0.878 103 R HN 0.206 nan 8.270 nan 0.000 0.449 104 V N -0.091 119.904 119.914 0.136 0.000 2.251 104 V HA -0.254 3.866 4.120 0.000 0.000 0.230 104 V C 2.023 178.304 176.094 0.312 0.000 1.032 104 V CA 1.889 64.308 62.300 0.199 0.000 0.997 104 V CB -1.091 30.872 31.823 0.234 0.000 0.643 104 V HN 0.388 nan 8.190 nan 0.000 0.462 105 Y N 0.832 121.364 120.300 0.387 0.000 2.181 105 Y HA -0.293 4.258 4.550 0.000 0.000 0.279 105 Y C 1.789 177.828 175.900 0.231 0.000 1.228 105 Y CA 1.966 60.313 58.100 0.411 0.000 1.164 105 Y CB -0.373 38.291 38.460 0.339 0.000 0.959 105 Y HN 0.252 nan 8.280 nan 0.000 0.521 106 L N -0.318 121.031 121.223 0.210 0.000 2.672 106 L HA 0.063 4.403 4.340 0.000 0.000 0.236 106 L C 1.140 177.977 176.870 -0.054 0.000 1.186 106 L CA 0.614 55.494 54.840 0.067 0.000 0.977 106 L CB -0.292 41.874 42.059 0.179 0.000 1.203 106 L HN 0.185 nan 8.230 nan 0.000 0.448 107 T N -1.399 113.089 114.554 -0.111 0.000 3.105 107 T HA 0.201 4.551 4.350 0.000 0.000 0.257 107 T C 1.036 175.589 174.700 -0.244 0.000 0.949 107 T CA 0.503 62.511 62.100 -0.153 0.000 0.959 107 T CB 0.884 69.680 68.868 -0.121 0.000 1.205 107 T HN 0.363 nan 8.240 nan 0.000 0.496 108 G N 1.229 109.813 108.800 -0.359 0.000 2.414 108 G HA2 -0.088 3.872 3.960 0.000 0.000 0.256 108 G HA3 -0.088 3.872 3.960 0.000 0.000 0.256 108 G C 0.831 175.355 174.900 -0.628 0.000 1.128 108 G CA 0.278 44.985 45.100 -0.655 0.000 0.944 108 G HN 0.634 nan 8.290 nan 0.000 0.500 109 G N 0.612 109.134 108.800 -0.463 0.000 2.404 109 G HA2 0.161 4.121 3.960 0.000 0.000 0.214 109 G HA3 0.161 4.121 3.960 0.000 0.000 0.214 109 G C 1.596 176.391 174.900 -0.175 0.000 1.189 109 G CA 1.404 46.395 45.100 -0.182 0.000 0.789 109 G HN 1.014 nan 8.290 nan 0.000 0.533 110 F N 1.202 121.128 119.950 -0.039 0.000 2.126 110 F HA 0.008 4.535 4.527 0.000 0.000 0.299 110 F C 2.022 177.754 175.800 -0.113 0.000 1.096 110 F CA 1.167 59.118 58.000 -0.082 0.000 1.255 110 F CB -0.771 38.041 39.000 -0.314 0.000 0.997 110 F HN 0.217 nan 8.300 nan 0.000 0.479 111 K N 0.763 120.687 120.400 -0.794 0.000 4.822 111 K HA -0.404 3.916 4.320 0.000 0.000 0.252 111 K C 1.005 177.479 176.600 -0.210 0.000 0.687 111 K CA 3.082 59.052 56.287 -0.528 0.000 0.808 111 K CB -1.352 30.937 32.500 -0.351 0.000 0.777 111 K HN 0.527 nan 8.250 nan 0.000 0.840 112 K N -1.966 118.356 120.400 -0.130 0.000 2.711 112 K HA 0.167 4.487 4.320 0.000 0.000 0.197 112 K C -1.672 174.904 176.600 -0.040 0.000 1.535 112 K CA 0.157 56.404 56.287 -0.065 0.000 1.170 112 K CB 0.553 33.011 32.500 -0.071 0.000 1.596 112 K HN 0.302 nan 8.250 nan 0.000 0.584 113 P HA -0.204 nan 4.420 nan 0.000 0.216 113 P C -0.270 177.026 177.300 -0.006 0.000 1.157 113 P CA 1.699 64.782 63.100 -0.028 0.000 0.880 113 P CB 0.046 31.726 31.700 -0.035 0.000 0.791 114 R N -1.318 119.189 120.500 0.011 0.000 2.678 114 R HA 0.297 4.637 4.340 0.000 0.000 0.267 114 R C -1.037 175.322 176.300 0.098 0.000 1.173 114 R CA -0.411 55.714 56.100 0.041 0.000 1.061 114 R CB 0.512 30.831 30.300 0.030 0.000 1.262 114 R HN -0.254 nan 8.270 nan 0.000 0.427 115 E N 2.372 122.643 120.200 0.118 0.000 2.526 115 E HA 0.079 4.429 4.350 0.000 0.000 0.208 115 E C 1.204 177.941 176.600 0.229 0.000 0.997 115 E CA 0.129 56.641 56.400 0.186 0.000 0.961 115 E CB 0.301 30.049 29.700 0.080 0.000 1.030 115 E HN 0.584 nan 8.360 nan 0.000 0.483 116 L N -0.053 121.263 121.223 0.156 0.000 2.068 116 L HA 0.035 4.375 4.340 0.000 0.000 0.204 116 L C 2.268 179.232 176.870 0.156 0.000 1.076 116 L CA 1.898 56.829 54.840 0.152 0.000 0.753 116 L CB -2.344 39.760 42.059 0.075 0.000 0.910 116 L HN 0.121 nan 8.230 nan 0.000 0.439 117 T N -4.079 110.523 114.554 0.080 0.000 2.969 117 T HA -0.280 4.070 4.350 0.000 0.000 0.271 117 T C 1.462 176.169 174.700 0.012 0.000 1.127 117 T CA 1.350 63.405 62.100 -0.075 0.000 1.102 117 T CB -0.868 67.904 68.868 -0.159 0.000 0.855 117 T HN 0.637 nan 8.240 nan 0.000 0.536 118 W N 0.866 122.172 121.300 0.011 0.000 2.560 118 W HA 0.337 4.997 4.660 0.000 0.000 0.303 118 W C 1.915 178.474 176.519 0.066 0.000 1.151 118 W CA 0.141 57.528 57.345 0.070 0.000 1.426 118 W CB -0.130 29.353 29.460 0.038 0.000 1.135 118 W HN 0.081 nan 8.180 nan 0.000 0.522 119 I N 1.421 122.295 120.570 0.508 0.000 2.091 119 I HA -0.432 3.738 4.170 0.000 0.000 0.239 119 I C 2.763 178.940 176.117 0.099 0.000 1.061 119 I CA 2.227 63.695 61.300 0.281 0.000 1.317 119 I CB -1.188 37.011 38.000 0.332 0.000 1.031 119 I HN 0.188 nan 8.210 nan 0.000 0.401 120 S N 1.224 117.023 115.700 0.165 0.000 2.368 120 S HA -0.234 4.236 4.470 0.000 0.000 0.226 120 S C 2.226 176.949 174.600 0.205 0.000 1.044 120 S CA 1.524 59.861 58.200 0.228 0.000 1.062 120 S CB -1.762 61.539 63.200 0.169 0.000 0.931 120 S HN 0.529 nan 8.310 nan 0.000 0.440 121 G N 1.948 110.884 108.800 0.227 0.000 2.624 121 G HA2 -0.263 3.698 3.960 0.000 0.000 0.221 121 G HA3 -0.263 3.698 3.960 0.000 0.000 0.221 121 G C 1.466 176.289 174.900 -0.128 0.000 1.169 121 G CA 1.608 46.780 45.100 0.120 0.000 0.771 121 G HN 0.534 nan 8.290 nan 0.000 0.598 122 V N 1.294 121.038 119.914 -0.283 0.000 2.218 122 V HA -0.326 3.794 4.120 0.000 0.000 0.251 122 V C 2.830 178.808 176.094 -0.193 0.000 1.057 122 V CA 2.354 64.453 62.300 -0.334 0.000 1.022 122 V CB -0.669 30.945 31.823 -0.349 0.000 0.645 122 V HN 0.391 nan 8.190 nan 0.000 0.451 123 I N -0.555 119.941 120.570 -0.124 0.000 2.113 123 I HA -0.320 3.850 4.170 0.000 0.000 0.242 123 I C 2.295 178.263 176.117 -0.248 0.000 1.057 123 I CA 1.705 62.889 61.300 -0.193 0.000 1.314 123 I CB -0.829 37.037 38.000 -0.223 0.000 1.022 123 I HN 0.229 nan 8.210 nan 0.000 0.408 124 L N -0.135 120.982 121.223 -0.177 0.000 2.151 124 L HA -0.327 4.013 4.340 0.000 0.000 0.215 124 L C 2.564 179.336 176.870 -0.164 0.000 1.084 124 L CA 1.558 56.289 54.840 -0.182 0.000 0.764 124 L CB -0.718 41.227 42.059 -0.190 0.000 0.891 124 L HN 0.380 nan 8.230 nan 0.000 0.435 125 A N -0.902 121.821 122.820 -0.162 0.000 1.930 125 A HA -0.070 4.250 4.320 0.000 0.000 0.215 125 A C 2.250 179.766 177.584 -0.114 0.000 1.176 125 A CA 1.212 53.168 52.037 -0.134 0.000 0.632 125 A CB -0.482 18.427 19.000 -0.151 0.000 0.819 125 A HN 0.194 nan 8.150 nan 0.000 0.445 126 V N 0.583 120.414 119.914 -0.138 0.000 2.270 126 V HA -0.268 3.852 4.120 0.000 0.000 0.245 126 V C 2.412 178.436 176.094 -0.117 0.000 1.043 126 V CA 1.932 64.156 62.300 -0.126 0.000 1.014 126 V CB -0.820 30.914 31.823 -0.148 0.000 0.645 126 V HN 0.554 nan 8.190 nan 0.000 0.447 127 I N 0.254 120.736 120.570 -0.147 0.000 2.069 127 I HA -0.312 3.858 4.170 0.000 0.000 0.237 127 I C 2.640 178.794 176.117 0.062 0.000 1.053 127 I CA 2.243 63.475 61.300 -0.114 0.000 1.311 127 I CB -1.048 36.876 38.000 -0.126 0.000 1.030 127 I HN 0.338 nan 8.210 nan 0.000 0.398 128 T N 1.024 115.642 114.554 0.108 0.000 2.565 128 T HA -0.228 4.122 4.350 0.000 0.000 0.265 128 T C 1.960 176.738 174.700 0.130 0.000 1.082 128 T CA 2.128 64.327 62.100 0.165 0.000 1.173 128 T CB -0.735 68.137 68.868 0.007 0.000 0.864 128 T HN 0.134 nan 8.240 nan 0.000 0.425 129 V N 1.670 121.597 119.914 0.020 0.000 2.317 129 V HA -0.231 3.889 4.120 0.000 0.000 0.251 129 V C 2.702 178.802 176.094 0.010 0.000 1.065 129 V CA 2.229 64.525 62.300 -0.007 0.000 1.049 129 V CB -1.030 30.765 31.823 -0.048 0.000 0.651 129 V HN 0.491 nan 8.190 nan 0.000 0.450 130 S N -0.570 115.118 115.700 -0.020 0.000 2.400 130 S HA -0.167 4.303 4.470 0.000 0.000 0.232 130 S C 1.734 176.303 174.600 -0.051 0.000 1.025 130 S CA 1.527 59.682 58.200 -0.076 0.000 0.993 130 S CB -0.522 62.578 63.200 -0.166 0.000 0.808 130 S HN 0.533 nan 8.310 nan 0.000 0.478 131 F N 2.190 122.095 119.950 -0.075 0.000 2.126 131 F HA -0.093 4.434 4.527 0.000 0.000 0.299 131 F C 2.568 178.441 175.800 0.122 0.000 1.096 131 F CA 1.150 59.093 58.000 -0.095 0.000 1.255 131 F CB -1.023 37.879 39.000 -0.163 0.000 0.997 131 F HN 0.288 nan 8.300 nan 0.000 0.479 132 G N -0.034 108.933 108.800 0.278 0.000 2.666 132 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 132 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 132 G C 1.735 176.796 174.900 0.267 0.000 1.294 132 G CA 1.532 46.777 45.100 0.242 0.000 0.811 132 G HN 0.180 nan 8.290 nan 0.000 0.594 133 V N 1.651 121.641 119.914 0.126 0.000 2.319 133 V HA -0.345 3.775 4.120 0.000 0.000 0.264 133 V C 3.055 179.327 176.094 0.297 0.000 1.107 133 V CA 3.008 65.400 62.300 0.154 0.000 1.101 133 V CB -1.606 30.247 31.823 0.050 0.000 0.704 133 V HN 0.694 nan 8.190 nan 0.000 0.454 134 T N -0.733 113.971 114.554 0.250 0.000 2.697 134 T HA 0.044 4.394 4.350 0.000 0.000 0.244 134 T C 2.021 176.912 174.700 0.318 0.000 1.090 134 T CA 0.921 63.219 62.100 0.330 0.000 1.255 134 T CB -1.280 67.702 68.868 0.189 0.000 0.931 134 T HN 0.504 nan 8.240 nan 0.000 0.406 135 G N 0.561 109.521 108.800 0.266 0.000 2.547 135 G HA2 -0.338 3.622 3.960 0.000 0.000 0.221 135 G HA3 -0.338 3.622 3.960 0.000 0.000 0.221 135 G C 1.385 176.301 174.900 0.027 0.000 1.140 135 G CA 1.277 46.260 45.100 -0.195 0.000 0.760 135 G HN 0.628 nan 8.290 nan 0.000 0.583 136 Y N 2.107 122.448 120.300 0.067 0.000 2.538 136 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 136 Y C 2.603 178.525 175.900 0.037 0.000 1.157 136 Y CA 1.659 59.791 58.100 0.053 0.000 1.338 136 Y CB 0.129 38.629 38.460 0.068 0.000 0.970 136 Y HN 0.312 nan 8.280 nan 0.000 0.564 137 S N -2.233 113.470 115.700 0.005 0.000 2.603 137 S HA 0.126 4.596 4.470 0.000 0.000 0.232 137 S C 1.451 175.952 174.600 -0.165 0.000 1.016 137 S CA -0.119 58.003 58.200 -0.131 0.000 0.976 137 S CB -0.598 62.548 63.200 -0.089 0.000 0.921 137 S HN 0.416 nan 8.310 nan 0.000 0.516 138 L N 1.904 123.111 121.223 -0.026 0.000 2.042 138 L HA 0.049 4.389 4.340 0.000 0.000 0.210 138 L C -0.602 176.449 176.870 0.302 0.000 1.076 138 L CA 1.325 56.246 54.840 0.136 0.000 0.749 138 L CB -1.654 40.387 42.059 -0.029 0.000 0.893 138 L HN 0.322 nan 8.230 nan 0.000 0.432 139 P HA -0.149 nan 4.420 nan 0.000 0.247 139 P C -0.354 177.199 177.300 0.422 0.000 1.225 139 P CA 0.312 63.572 63.100 0.267 0.000 0.768 139 P CB -0.174 31.598 31.700 0.121 0.000 1.020 140 W N 0.305 121.647 121.300 0.071 0.000 5.400 140 W HA -0.232 4.428 4.660 0.000 0.000 0.357 140 W C -0.322 176.244 176.519 0.079 0.000 1.291 140 W CA 0.901 58.270 57.345 0.040 0.000 0.911 140 W CB -3.007 26.438 29.460 -0.025 0.000 2.382 140 W HN 0.148 nan 8.180 nan 0.000 1.557 141 D N -0.085 120.434 120.400 0.199 0.000 2.429 141 D HA -0.082 4.558 4.640 0.000 0.000 0.233 141 D C 1.450 177.874 176.300 0.206 0.000 1.202 141 D CA 0.208 54.300 54.000 0.152 0.000 0.879 141 D CB 0.503 41.333 40.800 0.051 0.000 1.212 141 D HN 0.007 nan 8.370 nan 0.000 0.465 142 Q N 0.642 120.556 119.800 0.191 0.000 2.170 142 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 142 Q C 2.001 178.138 176.000 0.229 0.000 0.976 142 Q CA 0.789 56.752 55.803 0.266 0.000 0.858 142 Q CB -0.100 28.711 28.738 0.123 0.000 0.907 142 Q HN 0.443 nan 8.270 nan 0.000 0.433 143 V N -0.427 119.560 119.914 0.121 0.000 2.283 143 V HA -0.138 3.982 4.120 0.000 0.000 0.243 143 V C 2.320 178.463 176.094 0.082 0.000 1.039 143 V CA 1.878 64.234 62.300 0.093 0.000 1.016 143 V CB -1.164 30.688 31.823 0.050 0.000 0.650 143 V HN 0.396 nan 8.190 nan 0.000 0.449 144 G N -1.787 106.983 108.800 -0.050 0.000 2.448 144 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 144 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 144 G C 1.376 176.254 174.900 -0.036 0.000 1.127 144 G CA 1.048 46.030 45.100 -0.196 0.000 0.766 144 G HN 0.586 nan 8.290 nan 0.000 0.552 145 Y N -0.149 120.090 120.300 -0.102 0.000 2.337 145 Y HA -0.172 4.378 4.550 0.000 0.000 0.247 145 Y C 2.673 178.481 175.900 -0.154 0.000 1.036 145 Y CA 0.962 58.915 58.100 -0.245 0.000 1.041 145 Y CB -0.252 38.211 38.460 0.006 0.000 1.021 145 Y HN 0.226 nan 8.280 nan 0.000 0.473 146 W N 0.663 121.792 121.300 -0.285 0.000 2.275 146 W HA -0.330 4.330 4.660 0.000 0.000 0.321 146 W C 2.614 179.059 176.519 -0.124 0.000 1.269 146 W CA 2.142 59.263 57.345 -0.373 0.000 1.274 146 W CB -1.196 28.058 29.460 -0.344 0.000 1.141 146 W HN 0.299 nan 8.180 nan 0.000 0.493 147 A N -0.420 122.519 122.820 0.198 0.000 2.277 147 A HA 0.113 4.433 4.320 0.000 0.000 0.208 147 A C 1.410 179.084 177.584 0.150 0.000 1.202 147 A CA 1.472 53.619 52.037 0.184 0.000 0.762 147 A CB -0.424 18.737 19.000 0.269 0.000 0.770 147 A HN 0.178 nan 8.150 nan 0.000 0.487 148 V N -1.371 118.594 119.914 0.085 0.000 3.372 148 V HA 0.153 4.274 4.120 0.000 0.000 0.304 148 V C 1.451 177.521 176.094 -0.040 0.000 1.530 148 V CA 0.290 62.630 62.300 0.066 0.000 1.080 148 V CB 0.535 32.401 31.823 0.071 0.000 0.929 148 V HN 0.472 nan 8.190 nan 0.000 0.455 149 K N 0.036 120.387 120.400 -0.081 0.000 2.355 149 K HA 0.293 4.613 4.320 0.000 0.000 0.198 149 K C 1.210 177.756 176.600 -0.090 0.000 1.039 149 K CA 0.500 56.683 56.287 -0.174 0.000 1.075 149 K CB 0.793 33.006 32.500 -0.478 0.000 0.870 149 K HN 0.384 nan 8.250 nan 0.000 0.540 150 I N 0.335 120.901 120.570 -0.005 0.000 3.445 150 I HA -0.098 4.072 4.170 0.000 0.000 0.288 150 I C 1.653 177.792 176.117 0.037 0.000 1.198 150 I CA 0.382 61.703 61.300 0.034 0.000 1.417 150 I CB 0.649 38.693 38.000 0.073 0.000 1.205 150 I HN -0.087 nan 8.210 nan 0.000 0.448 151 V N -1.403 118.542 119.914 0.051 0.000 3.510 151 V HA 0.014 4.135 4.120 0.000 0.000 0.270 151 V C 1.935 178.070 176.094 0.068 0.000 1.201 151 V CA 1.283 63.617 62.300 0.056 0.000 1.166 151 V CB -1.336 30.529 31.823 0.070 0.000 0.825 151 V HN 0.457 nan 8.190 nan 0.000 0.484 152 S N 0.150 115.888 115.700 0.063 0.000 2.524 152 S HA 0.236 4.706 4.470 0.000 0.000 0.216 152 S C 1.766 176.390 174.600 0.040 0.000 0.987 152 S CA 0.675 58.919 58.200 0.072 0.000 0.909 152 S CB 0.179 63.409 63.200 0.050 0.000 0.781 152 S HN 0.653 nan 8.310 nan 0.000 0.521 153 G N 1.267 110.083 108.800 0.027 0.000 2.662 153 G HA2 0.116 4.076 3.960 0.000 0.000 0.212 153 G HA3 0.116 4.076 3.960 0.000 0.000 0.212 153 G C 1.239 176.151 174.900 0.020 0.000 1.141 153 G CA 0.486 45.598 45.100 0.020 0.000 0.797 153 G HN 0.379 nan 8.290 nan 0.000 0.531 154 V N 2.510 122.437 119.914 0.023 0.000 2.252 154 V HA -0.186 3.934 4.120 0.000 0.000 0.255 154 V C 0.610 176.712 176.094 0.013 0.000 1.071 154 V CA 2.447 64.757 62.300 0.017 0.000 1.050 154 V CB -1.224 30.608 31.823 0.015 0.000 0.654 154 V HN 0.414 nan 8.190 nan 0.000 0.448 155 P HA -0.037 nan 4.420 nan 0.000 0.245 155 P C 1.051 178.359 177.300 0.013 0.000 1.212 155 P CA 0.678 63.785 63.100 0.013 0.000 0.774 155 P CB -0.037 31.672 31.700 0.014 0.000 0.999 156 E N 0.010 120.219 120.200 0.014 0.000 2.510 156 E HA 0.060 4.410 4.350 0.000 0.000 0.202 156 E C 0.783 177.390 176.600 0.011 0.000 1.072 156 E CA -0.010 56.398 56.400 0.013 0.000 0.883 156 E CB 0.025 29.733 29.700 0.013 0.000 0.818 156 E HN 0.316 nan 8.360 nan 0.000 0.548 157 A N 1.001 123.827 122.820 0.010 0.000 2.311 157 A HA 0.682 5.002 4.320 0.000 0.000 0.334 157 A C -0.202 177.386 177.584 0.007 0.000 1.139 157 A CA -0.501 51.541 52.037 0.008 0.000 0.830 157 A CB 0.924 19.929 19.000 0.008 0.000 1.234 157 A HN 0.178 nan 8.150 nan 0.000 0.483 158 I N -0.705 119.869 120.570 0.007 0.000 7.714 158 I HA -0.098 4.072 4.170 0.000 0.000 0.310 158 I C -2.550 173.571 176.117 0.006 0.000 1.850 158 I CA -0.564 60.739 61.300 0.006 0.000 2.033 158 I CB -0.129 37.874 38.000 0.005 0.000 3.700 158 I HN 0.595 nan 8.210 nan 0.000 0.176 159 P HA 0.037 nan 4.420 nan 0.000 0.221 159 P C 1.029 178.333 177.300 0.006 0.000 1.287 159 P CA 0.571 63.674 63.100 0.006 0.000 1.317 159 P CB 0.093 31.796 31.700 0.006 0.000 1.721 160 V N 1.349 121.267 119.914 0.007 0.000 1.595 160 V HA -0.366 3.754 4.120 0.000 0.000 0.028 160 V C 2.131 178.230 176.094 0.007 0.000 0.707 160 V CA 2.288 64.592 62.300 0.007 0.000 1.643 160 V CB -1.968 29.859 31.823 0.007 0.000 1.754 160 V HN 0.377 nan 8.190 nan 0.000 0.760 161 V N -1.528 118.390 119.914 0.006 0.000 3.078 161 V HA 0.102 4.222 4.120 0.000 0.000 0.265 161 V C 1.976 178.073 176.094 0.006 0.000 1.122 161 V CA 2.212 64.515 62.300 0.006 0.000 1.141 161 V CB -0.762 31.064 31.823 0.005 0.000 0.735 161 V HN 0.667 nan 8.190 nan 0.000 0.498 162 G N -0.580 108.224 108.800 0.007 0.000 2.831 162 G HA2 0.097 4.057 3.960 0.000 0.000 0.200 162 G HA3 0.097 4.057 3.960 0.000 0.000 0.200 162 G C 1.114 176.020 174.900 0.010 0.000 1.130 162 G CA 0.757 45.862 45.100 0.007 0.000 0.678 162 G HN 0.207 nan 8.290 nan 0.000 0.795 163 V N 2.048 121.968 119.914 0.010 0.000 2.232 163 V HA -0.119 4.001 4.120 0.000 0.000 0.241 163 V C 2.066 178.167 176.094 0.012 0.000 1.036 163 V CA 1.338 63.645 62.300 0.011 0.000 0.993 163 V CB -0.771 31.057 31.823 0.009 0.000 0.639 163 V HN 0.234 nan 8.190 nan 0.000 0.459 164 L N 0.793 122.023 121.223 0.011 0.000 2.974 164 L HA 0.054 4.394 4.340 0.000 0.000 0.250 164 L C 1.022 177.900 176.870 0.013 0.000 1.376 164 L CA 0.244 55.091 54.840 0.012 0.000 1.170 164 L CB -0.320 41.745 42.059 0.010 0.000 1.577 164 L HN 0.432 nan 8.230 nan 0.000 0.429 165 I N -1.318 119.261 120.570 0.015 0.000 4.079 165 I HA -0.096 4.074 4.170 0.000 0.000 0.276 165 I C 2.282 178.411 176.117 0.021 0.000 1.146 165 I CA 1.118 62.427 61.300 0.015 0.000 1.324 165 I CB -0.129 37.877 38.000 0.011 0.000 1.638 165 I HN 0.369 nan 8.210 nan 0.000 0.436 166 S N 1.408 117.122 115.700 0.022 0.000 2.434 166 S HA -0.278 4.192 4.470 0.000 0.000 0.243 166 S C 1.294 175.920 174.600 0.044 0.000 1.045 166 S CA 2.206 60.425 58.200 0.031 0.000 1.019 166 S CB -0.981 62.236 63.200 0.028 0.000 0.811 166 S HN 0.483 nan 8.310 nan 0.000 0.485 167 D N 2.528 122.950 120.400 0.036 0.000 2.123 167 D HA -0.047 4.593 4.640 0.000 0.000 0.196 167 D C 1.574 177.907 176.300 0.055 0.000 0.992 167 D CA 1.205 55.230 54.000 0.042 0.000 0.833 167 D CB -0.630 40.188 40.800 0.030 0.000 0.954 167 D HN 0.466 nan 8.370 nan 0.000 0.455 168 L N -0.094 121.156 121.223 0.045 0.000 2.740 168 L HA -0.113 4.227 4.340 0.000 0.000 0.242 168 L C 0.994 177.903 176.870 0.066 0.000 1.175 168 L CA 0.167 55.034 54.840 0.046 0.000 0.859 168 L CB -0.372 41.703 42.059 0.027 0.000 0.992 168 L HN 0.088 nan 8.230 nan 0.000 0.454 169 L N -0.681 120.603 121.223 0.102 0.000 2.614 169 L HA 0.057 4.397 4.340 0.000 0.000 0.185 169 L C 2.304 179.362 176.870 0.313 0.000 1.098 169 L CA 0.899 55.852 54.840 0.190 0.000 0.852 169 L CB -0.339 41.833 42.059 0.189 0.000 1.213 169 L HN 0.139 nan 8.230 nan 0.000 0.491 170 R N -0.471 120.138 120.500 0.183 0.000 2.237 170 R HA 0.577 4.917 4.340 0.000 0.000 0.195 170 R C 1.152 177.493 176.300 0.069 0.000 0.956 170 R CA 0.812 56.971 56.100 0.099 0.000 1.029 170 R CB -0.404 29.915 30.300 0.032 0.000 0.972 170 R HN 0.246 nan 8.270 nan 0.000 0.493 171 G N -1.220 107.621 108.800 0.069 0.000 2.650 171 G HA2 -0.086 3.874 3.960 0.000 0.000 0.193 171 G HA3 -0.086 3.874 3.960 0.000 0.000 0.193 171 G C 0.839 175.760 174.900 0.036 0.000 2.403 171 G CA -0.189 44.941 45.100 0.050 0.000 1.493 171 G HN 0.501 nan 8.290 nan 0.000 0.459 172 G N -1.190 107.627 108.800 0.028 0.000 2.633 172 G HA2 0.544 4.504 3.960 0.000 0.000 0.198 172 G HA3 0.544 4.504 3.960 0.000 0.000 0.198 172 G C 0.881 175.791 174.900 0.018 0.000 1.198 172 G CA 1.764 46.876 45.100 0.021 0.000 0.685 172 G HN 1.341 nan 8.290 nan 0.000 0.868 173 S N -0.864 114.845 115.700 0.015 0.000 6.155 173 S HA 0.153 4.623 4.470 0.000 0.000 0.106 173 S C 1.642 176.243 174.600 0.002 0.000 1.181 173 S CA 0.483 58.689 58.200 0.010 0.000 1.352 173 S CB -0.568 62.637 63.200 0.008 0.000 2.017 173 S HN 0.612 nan 8.310 nan 0.000 0.611 174 S N 1.787 117.486 115.700 -0.001 0.000 2.585 174 S HA 0.335 4.805 4.470 0.000 0.000 0.233 174 S C 0.221 174.812 174.600 -0.016 0.000 1.478 174 S CA 0.383 58.577 58.200 -0.011 0.000 1.761 174 S CB -0.446 62.753 63.200 -0.000 0.000 0.471 174 S HN 0.617 nan 8.310 nan 0.000 0.368 175 V N -0.741 119.173 119.914 0.001 0.000 3.023 175 V HA 0.681 4.801 4.120 0.000 0.000 0.294 175 V C 0.463 176.601 176.094 0.073 0.000 1.324 175 V CA -0.136 62.168 62.300 0.007 0.000 0.979 175 V CB 1.388 33.205 31.823 -0.011 0.000 1.093 175 V HN 1.378 nan 8.190 nan 0.000 0.434 176 G N 2.503 111.373 108.800 0.116 0.000 2.401 176 G HA2 0.073 4.033 3.960 0.000 0.000 0.068 176 G HA3 0.073 4.033 3.960 0.000 0.000 0.068 176 G C 0.297 175.275 174.900 0.131 0.000 0.911 176 G CA 0.666 45.858 45.100 0.154 0.000 1.242 176 G HN 0.577 nan 8.290 nan 0.000 0.504 177 Q N 0.674 120.496 119.800 0.036 0.000 2.123 177 Q HA 0.348 4.688 4.340 0.000 0.000 0.199 177 Q C 2.591 178.619 176.000 0.046 0.000 0.966 177 Q CA 2.913 58.725 55.803 0.014 0.000 0.845 177 Q CB -0.448 28.277 28.738 -0.022 0.000 0.907 177 Q HN 0.724 nan 8.270 nan 0.000 0.439 178 A N -0.890 121.959 122.820 0.047 0.000 1.835 178 A HA -0.085 4.235 4.320 0.000 0.000 0.213 178 A C 2.206 179.837 177.584 0.079 0.000 1.210 178 A CA 1.685 53.757 52.037 0.058 0.000 0.605 178 A CB -1.151 17.877 19.000 0.047 0.000 0.860 178 A HN 0.439 nan 8.150 nan 0.000 0.447 179 T N 0.605 115.181 114.554 0.037 0.000 2.736 179 T HA -0.291 4.059 4.350 0.000 0.000 0.265 179 T C 1.718 176.353 174.700 -0.108 0.000 1.031 179 T CA 1.975 64.036 62.100 -0.065 0.000 1.155 179 T CB -0.628 68.127 68.868 -0.187 0.000 0.849 179 T HN 0.361 nan 8.240 nan 0.000 0.471 180 L N 0.902 122.150 121.223 0.041 0.000 1.950 180 L HA -0.065 4.275 4.340 0.000 0.000 0.210 180 L C 2.620 179.653 176.870 0.272 0.000 1.079 180 L CA 2.183 57.125 54.840 0.169 0.000 0.754 180 L CB -1.325 40.935 42.059 0.334 0.000 0.889 180 L HN 0.173 nan 8.230 nan 0.000 0.433 181 T N 0.275 114.949 114.554 0.200 0.000 2.714 181 T HA -0.246 4.105 4.350 0.000 0.000 0.268 181 T C 1.989 176.839 174.700 0.250 0.000 1.036 181 T CA 1.641 63.847 62.100 0.178 0.000 1.148 181 T CB -0.402 68.511 68.868 0.074 0.000 0.856 181 T HN 0.251 nan 8.240 nan 0.000 0.462 182 R N 0.176 120.833 120.500 0.262 0.000 2.070 182 R HA -0.006 4.334 4.340 0.000 0.000 0.233 182 R C 2.219 178.727 176.300 0.345 0.000 1.137 182 R CA 1.363 57.628 56.100 0.275 0.000 0.945 182 R CB -1.236 29.241 30.300 0.294 0.000 0.845 182 R HN 0.457 nan 8.270 nan 0.000 0.430 183 Y N 0.230 120.624 120.300 0.157 0.000 2.049 183 Y HA -0.277 4.273 4.550 0.000 0.000 0.277 183 Y C 2.381 178.426 175.900 0.242 0.000 1.143 183 Y CA 1.197 59.396 58.100 0.164 0.000 1.115 183 Y CB -1.402 37.140 38.460 0.137 0.000 0.975 183 Y HN 0.110 nan 8.280 nan 0.000 0.487 184 Y N 0.483 120.996 120.300 0.355 0.000 1.956 184 Y HA -0.431 4.119 4.550 0.000 0.000 0.258 184 Y C 3.034 179.105 175.900 0.286 0.000 1.152 184 Y CA 2.790 61.077 58.100 0.313 0.000 1.093 184 Y CB -0.951 37.684 38.460 0.291 0.000 0.945 184 Y HN 0.195 nan 8.280 nan 0.000 0.488 185 S N 0.207 116.294 115.700 0.646 0.000 2.413 185 S HA -0.348 4.122 4.470 0.000 0.000 0.237 185 S C 1.936 176.768 174.600 0.386 0.000 1.044 185 S CA 1.756 60.243 58.200 0.480 0.000 1.024 185 S CB -0.929 62.438 63.200 0.278 0.000 0.829 185 S HN 0.672 nan 8.310 nan 0.000 0.475 186 A N 0.696 123.671 122.820 0.259 0.000 1.826 186 A HA -0.002 4.318 4.320 0.000 0.000 0.214 186 A C 2.015 179.624 177.584 0.041 0.000 1.212 186 A CA 1.666 53.772 52.037 0.115 0.000 0.605 186 A CB -1.639 17.349 19.000 -0.020 0.000 0.861 186 A HN 0.811 nan 8.150 nan 0.000 0.447 187 H N -0.181 118.850 119.070 -0.066 0.000 2.426 187 H HA -0.154 4.402 4.556 0.000 0.000 0.298 187 H C 2.186 177.513 175.328 -0.003 0.000 1.107 187 H CA 2.745 58.726 56.048 -0.112 0.000 1.298 187 H CB 0.137 29.880 29.762 -0.032 0.000 1.377 187 H HN 0.586 nan 8.280 nan 0.000 0.519 188 T N -3.741 110.918 114.554 0.174 0.000 3.023 188 T HA -0.018 4.332 4.350 0.000 0.000 0.249 188 T C 1.553 176.455 174.700 0.336 0.000 1.050 188 T CA 0.410 62.623 62.100 0.188 0.000 1.088 188 T CB -0.151 68.726 68.868 0.016 0.000 0.946 188 T HN 0.290 nan 8.240 nan 0.000 0.480 189 F N 1.041 121.139 119.950 0.247 0.000 2.536 189 F HA 0.424 4.951 4.527 0.000 0.000 0.278 189 F C 1.852 177.905 175.800 0.421 0.000 0.945 189 F CA -0.005 58.233 58.000 0.396 0.000 1.244 189 F CB -0.050 39.147 39.000 0.329 0.000 1.118 189 F HN -0.093 nan 8.300 nan 0.000 0.725 190 V N 1.346 121.463 119.914 0.338 0.000 2.259 190 V HA -0.299 3.821 4.120 0.000 0.000 0.226 190 V C 2.252 178.373 176.094 0.045 0.000 1.016 190 V CA 2.070 64.458 62.300 0.147 0.000 1.000 190 V CB -1.043 30.842 31.823 0.103 0.000 0.647 190 V HN 0.291 nan 8.190 nan 0.000 0.466 191 L N 1.145 122.283 121.223 -0.142 0.000 2.082 191 L HA -0.217 4.123 4.340 0.000 0.000 0.223 191 L C -0.122 176.708 176.870 -0.065 0.000 1.086 191 L CA 2.669 57.316 54.840 -0.322 0.000 0.793 191 L CB -2.444 39.032 42.059 -0.971 0.000 0.896 191 L HN 0.424 nan 8.230 nan 0.000 0.441 192 P HA -0.216 nan 4.420 nan 0.000 0.234 192 P C 1.202 178.515 177.300 0.022 0.000 1.162 192 P CA 1.478 64.760 63.100 0.303 0.000 0.759 192 P CB -0.082 31.727 31.700 0.183 0.000 0.813 193 W N -0.518 120.789 121.300 0.012 0.000 2.952 193 W HA 0.181 4.841 4.660 0.000 0.000 0.251 193 W C 2.223 178.748 176.519 0.010 0.000 1.144 193 W CA 0.175 57.502 57.345 -0.031 0.000 1.551 193 W CB -0.373 28.987 29.460 -0.167 0.000 0.978 193 W HN -0.172 nan 8.180 nan 0.000 0.648 194 L N 0.421 121.775 121.223 0.218 0.000 1.961 194 L HA -0.238 4.102 4.340 0.000 0.000 0.210 194 L C 2.391 179.354 176.870 0.155 0.000 1.072 194 L CA 1.486 56.430 54.840 0.174 0.000 0.749 194 L CB -1.578 40.469 42.059 -0.021 0.000 0.889 194 L HN -0.163 nan 8.230 nan 0.000 0.432 195 I N 0.390 120.988 120.570 0.047 0.000 2.147 195 I HA -0.425 3.745 4.170 0.000 0.000 0.245 195 I C 2.695 178.774 176.117 -0.063 0.000 1.059 195 I CA 1.744 63.038 61.300 -0.009 0.000 1.320 195 I CB -0.094 37.946 38.000 0.067 0.000 1.021 195 I HN 0.307 nan 8.210 nan 0.000 0.415 196 A N 0.285 123.069 122.820 -0.061 0.000 1.842 196 A HA -0.242 4.078 4.320 0.000 0.000 0.217 196 A C 2.243 179.810 177.584 -0.028 0.000 1.206 196 A CA 2.765 54.735 52.037 -0.112 0.000 0.630 196 A CB -1.422 17.521 19.000 -0.094 0.000 0.839 196 A HN 0.393 nan 8.150 nan 0.000 0.447 197 V N -0.973 118.997 119.914 0.093 0.000 2.223 197 V HA -0.363 3.758 4.120 0.000 0.000 0.253 197 V C 2.364 178.458 176.094 0.001 0.000 1.061 197 V CA 2.695 65.046 62.300 0.085 0.000 1.035 197 V CB -1.294 30.639 31.823 0.182 0.000 0.653 197 V HN 0.549 nan 8.190 nan 0.000 0.454 198 F N -0.877 119.009 119.950 -0.107 0.000 2.250 198 F HA -0.172 4.355 4.527 0.000 0.000 0.301 198 F C 2.401 178.046 175.800 -0.257 0.000 1.077 198 F CA 1.530 59.449 58.000 -0.136 0.000 1.348 198 F CB -0.732 38.201 39.000 -0.111 0.000 1.040 198 F HN 0.102 nan 8.300 nan 0.000 0.509 199 M N -1.054 118.414 119.600 -0.220 0.000 2.132 199 M HA -0.192 4.288 4.480 0.000 0.000 0.263 199 M C 2.166 177.912 176.300 -0.923 0.000 1.065 199 M CA 1.152 56.023 55.300 -0.714 0.000 1.122 199 M CB -0.478 31.758 32.600 -0.608 0.000 1.365 199 M HN 0.087 nan 8.290 nan 0.000 0.411 200 L N 0.141 121.147 121.223 -0.363 0.000 1.989 200 L HA -0.214 4.126 4.340 0.000 0.000 0.211 200 L C 2.462 179.255 176.870 -0.129 0.000 1.071 200 L CA 1.835 56.597 54.840 -0.129 0.000 0.749 200 L CB -1.444 40.595 42.059 -0.032 0.000 0.890 200 L HN 0.311 nan 8.230 nan 0.000 0.431 201 L N -0.827 120.295 121.223 -0.168 0.000 1.990 201 L HA -0.266 4.074 4.340 0.000 0.000 0.213 201 L C 2.617 179.427 176.870 -0.100 0.000 1.072 201 L CA 1.792 56.543 54.840 -0.148 0.000 0.755 201 L CB -1.174 40.732 42.059 -0.255 0.000 0.889 201 L HN 0.310 nan 8.230 nan 0.000 0.432 202 H N -1.321 117.599 119.070 -0.250 0.000 2.321 202 H HA -0.244 4.312 4.556 0.000 0.000 0.295 202 H C 1.938 177.230 175.328 -0.061 0.000 1.102 202 H CA 2.385 58.310 56.048 -0.205 0.000 1.266 202 H CB -0.050 29.480 29.762 -0.387 0.000 1.363 202 H HN 0.190 nan 8.280 nan 0.000 0.492 203 F N -0.201 119.826 119.950 0.128 0.000 2.074 203 F HA -0.049 4.478 4.527 0.000 0.000 0.290 203 F C 2.540 178.348 175.800 0.013 0.000 1.118 203 F CA 0.714 58.752 58.000 0.063 0.000 1.199 203 F CB -1.279 37.748 39.000 0.045 0.000 1.012 203 F HN 0.100 nan 8.300 nan 0.000 0.472 204 L N -0.337 121.003 121.223 0.193 0.000 2.011 204 L HA -0.370 3.970 4.340 0.000 0.000 0.225 204 L C 2.548 179.451 176.870 0.054 0.000 1.084 204 L CA 2.017 56.913 54.840 0.092 0.000 0.791 204 L CB -0.877 41.204 42.059 0.037 0.000 0.898 204 L HN 0.206 nan 8.230 nan 0.000 0.440 205 M N -0.462 119.151 119.600 0.022 0.000 2.082 205 M HA -0.195 4.285 4.480 0.000 0.000 0.258 205 M C 1.065 177.375 176.300 0.017 0.000 1.071 205 M CA 1.367 56.668 55.300 0.002 0.000 1.103 205 M CB -0.519 32.065 32.600 -0.028 0.000 1.307 205 M HN 0.084 nan 8.290 nan 0.000 0.409 206 I N 2.504 123.092 120.570 0.030 0.000 3.289 206 I HA -0.196 3.974 4.170 0.000 0.000 0.295 206 I C -0.076 176.072 176.117 0.053 0.000 1.170 206 I CA 1.023 62.354 61.300 0.051 0.000 1.643 206 I CB -0.696 37.370 38.000 0.110 0.000 1.567 206 I HN 0.376 nan 8.210 nan 0.000 0.760 207 R N 5.379 125.897 120.500 0.030 0.000 2.485 207 R HA 0.243 4.583 4.340 0.000 0.000 0.235 207 R C -0.053 176.251 176.300 0.007 0.000 1.306 207 R CA -0.390 55.721 56.100 0.018 0.000 1.397 207 R CB 0.344 30.650 30.300 0.011 0.000 1.416 207 R HN 0.343 nan 8.270 nan 0.000 0.781 208 K N 1.130 121.537 120.400 0.011 0.000 2.769 208 K HA 0.066 4.386 4.320 0.000 0.000 0.155 208 K C -0.752 175.848 176.600 -0.000 0.000 1.162 208 K CA -0.084 56.204 56.287 0.001 0.000 1.149 208 K CB 0.716 33.215 32.500 -0.001 0.000 0.871 208 K HN 0.284 nan 8.250 nan 0.000 0.440 209 Q N -1.843 117.963 119.800 0.010 0.000 3.145 209 Q HA -0.207 4.133 4.340 0.000 0.000 0.039 209 Q C 0.559 176.559 176.000 -0.000 0.000 1.687 209 Q CA 1.039 56.848 55.803 0.010 0.000 0.232 209 Q CB -0.596 28.143 28.738 0.001 0.000 1.526 209 Q HN 0.545 nan 8.270 nan 0.000 0.324 210 G N -0.280 108.521 108.800 0.002 0.000 3.126 210 G HA2 0.405 4.365 3.960 0.000 0.000 0.224 210 G HA3 0.405 4.365 3.960 0.000 0.000 0.224 210 G C 0.230 175.096 174.900 -0.057 0.000 1.142 210 G CA 0.480 45.568 45.100 -0.020 0.000 0.759 210 G HN 0.421 nan 8.290 nan 0.000 0.550 211 I N -1.664 118.878 120.570 -0.047 0.000 2.147 211 I HA 0.333 4.503 4.170 0.000 0.000 0.313 211 I C -1.595 174.492 176.117 -0.049 0.000 2.613 211 I CA -0.269 60.992 61.300 -0.065 0.000 0.990 211 I CB 1.216 39.173 38.000 -0.071 0.000 1.929 211 I HN -0.010 nan 8.210 nan 0.000 0.674 212 S N -0.714 114.949 115.700 -0.060 0.000 2.645 212 S HA 0.855 5.325 4.470 0.000 0.000 0.268 212 S C -0.499 174.057 174.600 -0.073 0.000 1.110 212 S CA 0.085 58.248 58.200 -0.062 0.000 0.823 212 S CB 1.860 65.028 63.200 -0.054 0.000 1.091 212 S HN 1.432 nan 8.310 nan 0.000 0.466 213 G N 0.893 109.647 108.800 -0.078 0.000 2.452 213 G HA2 0.585 4.545 3.960 0.000 0.000 0.224 213 G HA3 0.585 4.545 3.960 0.000 0.000 0.224 213 G C -2.971 171.882 174.900 -0.078 0.000 1.208 213 G CA -0.156 44.898 45.100 -0.076 0.000 0.946 213 G HN 0.761 nan 8.290 nan 0.000 0.481 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 214 P CB 0.000 31.670 31.700 -0.050 0.000 0.726