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 3nad_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDQFVGLHMI YTYENGWEYE IYIKNDHTID YRIHSGMVGG RWVRDQEVNI DATA SEQUENCE VKLTKGVYKV SWTEPTGTDV SLNFMPEEKR MHGVIFFPKW VHERPDITVC DATA SEQUENCE YQNDYIDLMK ESREKYETYP KYVVPEFADI TYIHHAGVND ETIIAEAPYE DATA SEQUENCE GMTDEIRAG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.410 176.300 0.183 0.000 1.140 1 M CA 0.000 55.471 55.300 0.285 0.000 0.988 1 M CB 0.000 32.729 32.600 0.215 0.000 1.302 2 D N 0.513 120.995 120.400 0.137 0.000 2.348 2 D HA -0.109 4.531 4.640 0.001 0.000 0.216 2 D C 1.378 177.728 176.300 0.083 0.000 0.970 2 D CA 1.059 55.115 54.000 0.095 0.000 0.889 2 D CB -0.071 40.762 40.800 0.055 0.000 0.912 2 D HN 0.313 nan 8.370 nan 0.000 0.524 3 Q N -1.078 118.782 119.800 0.100 0.000 2.389 3 Q HA 0.054 4.394 4.340 0.001 0.000 0.204 3 Q C 1.280 177.325 176.000 0.075 0.000 0.944 3 Q CA 0.350 56.200 55.803 0.079 0.000 0.908 3 Q CB -0.100 28.716 28.738 0.129 0.000 1.002 3 Q HN 0.418 nan 8.270 nan 0.000 0.493 4 F N 0.142 119.959 119.950 -0.221 0.000 2.453 4 F HA 0.131 4.658 4.527 -0.000 0.000 0.284 4 F C 0.661 176.306 175.800 -0.258 0.000 1.065 4 F CA -0.137 57.590 58.000 -0.454 0.000 1.411 4 F CB 0.432 38.752 39.000 -1.132 0.000 1.131 4 F HN -0.357 nan 8.300 nan 0.000 0.582 5 V N 1.913 121.750 119.914 -0.129 0.000 2.585 5 V HA 0.347 4.468 4.120 0.001 0.000 0.296 5 V C 1.119 177.075 176.094 -0.231 0.000 1.035 5 V CA 1.201 63.383 62.300 -0.198 0.000 1.084 5 V CB 0.095 31.905 31.823 -0.022 0.000 0.953 5 V HN 0.709 nan 8.190 nan 0.000 0.483 6 G N 4.025 112.568 108.800 -0.428 0.000 2.195 6 G HA2 -0.188 3.772 3.960 0.001 0.000 0.224 6 G HA3 -0.188 3.772 3.960 0.001 0.000 0.224 6 G C 0.058 174.571 174.900 -0.645 0.000 0.990 6 G CA -0.189 44.585 45.100 -0.544 0.000 0.639 6 G HN 0.551 nan 8.290 nan 0.000 0.514 7 L N 1.295 122.158 121.223 -0.599 0.000 2.416 7 L HA 0.388 4.728 4.340 0.001 0.000 0.272 7 L C 0.722 177.560 176.870 -0.053 0.000 1.161 7 L CA -0.453 54.148 54.840 -0.398 0.000 0.845 7 L CB 0.835 42.590 42.059 -0.507 0.000 1.119 7 L HN 0.355 nan 8.230 nan 0.000 0.464 8 H N 4.931 123.977 119.070 -0.040 0.000 2.511 8 H HA 0.544 5.101 4.556 0.001 0.000 0.328 8 H C -1.048 174.387 175.328 0.178 0.000 1.044 8 H CA -0.900 55.228 56.048 0.133 0.000 1.212 8 H CB 1.181 31.027 29.762 0.140 0.000 1.428 8 H HN 0.533 nan 8.280 nan 0.000 0.483 9 M N 5.510 125.254 119.600 0.240 0.000 2.518 9 M HA 0.398 4.879 4.480 0.001 0.000 0.300 9 M C -1.138 175.344 176.300 0.303 0.000 1.175 9 M CA -0.755 54.691 55.300 0.242 0.000 0.890 9 M CB 3.001 35.767 32.600 0.277 0.000 1.710 9 M HN 0.453 nan 8.290 nan 0.000 0.453 10 I N 2.147 122.889 120.570 0.286 0.000 2.509 10 I HA 0.577 4.747 4.170 0.001 0.000 0.293 10 I C -1.421 174.853 176.117 0.263 0.000 1.020 10 I CA -0.862 60.530 61.300 0.154 0.000 1.088 10 I CB 1.699 39.703 38.000 0.008 0.000 1.267 10 I HN 0.626 nan 8.210 nan 0.000 0.430 11 Y N 1.445 121.842 120.300 0.162 0.000 2.571 11 Y HA 0.713 5.263 4.550 0.000 0.000 0.341 11 Y C -0.896 175.048 175.900 0.072 0.000 1.076 11 Y CA -1.226 56.923 58.100 0.081 0.000 1.029 11 Y CB 1.201 39.671 38.460 0.017 0.000 1.308 11 Y HN 0.305 nan 8.280 nan 0.000 0.461 12 T N 2.589 117.246 114.554 0.170 0.000 2.791 12 T HA 0.370 4.720 4.350 0.001 0.000 0.288 12 T C -0.770 174.011 174.700 0.134 0.000 0.999 12 T CA -0.573 61.631 62.100 0.172 0.000 0.952 12 T CB 0.034 68.996 68.868 0.157 0.000 0.938 12 T HN 0.505 nan 8.240 nan 0.000 0.444 13 Y N 1.671 122.110 120.300 0.232 0.000 2.394 13 Y HA 0.034 4.584 4.550 0.000 0.000 0.351 13 Y C 2.063 177.992 175.900 0.049 0.000 1.272 13 Y CA -0.134 58.023 58.100 0.095 0.000 1.508 13 Y CB 0.567 39.017 38.460 -0.016 0.000 1.369 13 Y HN 0.622 nan 8.280 nan 0.000 0.639 14 E N 0.723 121.036 120.200 0.189 0.000 2.347 14 E HA -0.149 4.201 4.350 0.001 0.000 0.196 14 E C 1.050 177.666 176.600 0.026 0.000 1.008 14 E CA 0.873 57.331 56.400 0.095 0.000 0.852 14 E CB -0.228 29.528 29.700 0.093 0.000 0.783 14 E HN 0.651 nan 8.360 nan 0.000 0.505 15 N N 0.029 118.693 118.700 -0.061 0.000 2.461 15 N HA -0.012 4.729 4.740 0.001 0.000 0.188 15 N C 1.270 176.774 175.510 -0.011 0.000 1.134 15 N CA 0.944 53.889 53.050 -0.174 0.000 0.878 15 N CB 0.403 38.551 38.487 -0.565 0.000 0.972 15 N HN 0.151 nan 8.380 nan 0.000 0.456 16 G N -1.616 107.269 108.800 0.141 0.000 2.194 16 G HA2 -0.225 3.736 3.960 0.001 0.000 0.236 16 G HA3 -0.225 3.736 3.960 0.001 0.000 0.236 16 G C -0.699 174.475 174.900 0.457 0.000 0.987 16 G CA -0.173 45.086 45.100 0.265 0.000 0.635 16 G HN 0.215 nan 8.290 nan 0.000 0.520 17 W N 1.981 123.448 121.300 0.278 0.000 2.303 17 W HA 0.613 5.273 4.660 0.000 0.000 0.318 17 W C 0.611 177.411 176.519 0.468 0.000 1.362 17 W CA -1.107 56.461 57.345 0.372 0.000 1.234 17 W CB 0.336 30.097 29.460 0.502 0.000 1.248 17 W HN 0.300 nan 8.180 nan 0.000 0.546 18 E N 2.780 123.279 120.200 0.499 0.000 2.156 18 E HA 0.317 4.668 4.350 0.001 0.000 0.279 18 E C -1.492 175.272 176.600 0.272 0.000 0.965 18 E CA -0.480 56.118 56.400 0.329 0.000 0.789 18 E CB 0.697 30.486 29.700 0.148 0.000 1.098 18 E HN 0.310 nan 8.360 nan 0.000 0.397 19 Y N 1.719 121.976 120.300 -0.072 0.000 2.570 19 Y HA 0.352 4.902 4.550 0.000 0.000 0.345 19 Y C -0.295 175.421 175.900 -0.306 0.000 1.014 19 Y CA -0.935 57.072 58.100 -0.155 0.000 1.063 19 Y CB 2.090 40.385 38.460 -0.275 0.000 1.272 19 Y HN 0.504 nan 8.280 nan 0.000 0.477 20 E N 2.802 123.095 120.200 0.154 0.000 2.256 20 E HA 0.595 4.946 4.350 0.001 0.000 0.268 20 E C -1.889 174.952 176.600 0.401 0.000 0.877 20 E CA -0.547 55.996 56.400 0.238 0.000 0.757 20 E CB 2.011 31.928 29.700 0.362 0.000 1.183 20 E HN 0.708 nan 8.360 nan 0.000 0.418 21 I N 4.006 124.863 120.570 0.479 0.000 2.730 21 I HA 0.412 4.582 4.170 0.001 0.000 0.298 21 I C -1.920 174.472 176.117 0.459 0.000 1.089 21 I CA -0.994 60.603 61.300 0.495 0.000 1.041 21 I CB 1.773 40.107 38.000 0.557 0.000 1.235 21 I HN 0.617 nan 8.210 nan 0.000 0.423 22 Y N 7.983 128.378 120.300 0.158 0.000 2.326 22 Y HA 0.473 5.024 4.550 0.001 0.000 0.329 22 Y C -0.956 174.882 175.900 -0.103 0.000 0.973 22 Y CA -1.517 56.586 58.100 0.005 0.000 1.162 22 Y CB 1.074 39.480 38.460 -0.089 0.000 1.147 22 Y HN 0.244 nan 8.280 nan 0.000 0.456 23 I N 7.703 128.017 120.570 -0.428 0.000 2.278 23 I HA 0.100 4.270 4.170 0.001 0.000 0.300 23 I C 1.235 176.819 176.117 -0.889 0.000 1.174 23 I CA 0.101 61.043 61.300 -0.596 0.000 1.347 23 I CB 0.471 38.057 38.000 -0.690 0.000 1.473 23 I HN 0.733 nan 8.210 nan 0.000 0.595 24 K N 5.187 124.961 120.400 -1.043 0.000 2.057 24 K HA -0.139 4.181 4.320 0.001 0.000 0.206 24 K C 0.467 176.742 176.600 -0.542 0.000 1.050 24 K CA 1.295 56.892 56.287 -1.150 0.000 0.935 24 K CB 0.378 32.438 32.500 -0.732 0.000 0.715 24 K HN 0.818 nan 8.250 nan 0.000 0.439 25 N N -1.527 116.927 118.700 -0.410 0.000 3.277 25 N HA -0.011 4.729 4.740 0.001 0.000 0.278 25 N C -0.755 174.651 175.510 -0.173 0.000 1.544 25 N CA -0.288 52.614 53.050 -0.247 0.000 0.869 25 N CB 0.319 38.680 38.487 -0.209 0.000 1.584 25 N HN -0.068 nan 8.380 nan 0.000 0.564 26 D N -2.084 118.304 120.400 -0.019 0.000 2.392 26 D HA -0.085 4.556 4.640 0.001 0.000 0.228 26 D C 0.257 176.651 176.300 0.157 0.000 1.003 26 D CA 1.148 55.200 54.000 0.087 0.000 0.917 26 D CB -0.742 40.137 40.800 0.132 0.000 0.890 26 D HN 0.868 nan 8.370 nan 0.000 0.532 27 H N -4.495 114.574 119.070 -0.002 0.000 3.233 27 H HA 0.424 4.982 4.556 0.002 0.000 0.252 27 H C -0.822 174.492 175.328 -0.023 0.000 1.175 27 H CA -0.656 55.399 56.048 0.012 0.000 1.018 27 H CB 0.033 29.808 29.762 0.021 0.000 2.006 27 H HN -0.126 nan 8.280 nan 0.000 0.714 28 T N 2.020 116.356 114.554 -0.363 0.000 2.952 28 T HA 0.523 4.874 4.350 0.001 0.000 0.305 28 T C -0.520 174.000 174.700 -0.301 0.000 1.064 28 T CA -0.667 61.230 62.100 -0.339 0.000 1.008 28 T CB 2.060 70.666 68.868 -0.437 0.000 1.078 28 T HN 0.460 nan 8.240 nan 0.000 0.459 29 I N -0.997 119.416 120.570 -0.261 0.000 2.892 29 I HA 0.836 5.006 4.170 0.001 0.000 0.306 29 I C -1.484 174.556 176.117 -0.129 0.000 1.078 29 I CA -1.010 60.153 61.300 -0.228 0.000 1.032 29 I CB 2.420 40.297 38.000 -0.205 0.000 1.229 29 I HN 0.309 nan 8.210 nan 0.000 0.435 30 D N 3.068 123.459 120.400 -0.016 0.000 2.252 30 D HA 0.584 5.224 4.640 0.001 0.000 0.245 30 D C -1.309 175.138 176.300 0.245 0.000 1.009 30 D CA 0.186 54.237 54.000 0.084 0.000 0.870 30 D CB 2.083 42.986 40.800 0.172 0.000 1.251 30 D HN 0.675 nan 8.370 nan 0.000 0.460 31 Y N -1.567 118.839 120.300 0.177 0.000 2.638 31 Y HA 0.702 5.252 4.550 0.000 0.000 0.335 31 Y C -1.255 174.794 175.900 0.248 0.000 1.155 31 Y CA -1.356 56.885 58.100 0.235 0.000 1.046 31 Y CB 1.639 40.265 38.460 0.276 0.000 1.303 31 Y HN 0.272 nan 8.280 nan 0.000 0.460 32 R N 2.200 122.954 120.500 0.423 0.000 2.522 32 R HA 0.667 5.007 4.340 0.001 0.000 0.283 32 R C -2.192 174.074 176.300 -0.057 0.000 1.074 32 R CA -0.570 55.609 56.100 0.131 0.000 0.925 32 R CB 1.518 31.789 30.300 -0.048 0.000 1.205 32 R HN 0.886 nan 8.270 nan 0.000 0.436 33 I N 4.781 125.246 120.570 -0.175 0.000 2.339 33 I HA 0.240 4.410 4.170 0.001 0.000 0.290 33 I C 0.712 176.563 176.117 -0.443 0.000 0.994 33 I CA -0.719 60.342 61.300 -0.399 0.000 1.191 33 I CB 1.579 39.362 38.000 -0.361 0.000 1.343 33 I HN 0.713 nan 8.210 nan 0.000 0.458 34 H N 3.480 122.403 119.070 -0.243 0.000 2.582 34 H HA 0.164 4.720 4.556 0.001 0.000 0.269 34 H C 0.675 175.920 175.328 -0.138 0.000 0.962 34 H CA 0.323 56.275 56.048 -0.161 0.000 1.230 34 H CB 0.920 30.603 29.762 -0.131 0.000 1.445 34 H HN 0.691 nan 8.280 nan 0.000 0.528 35 S N -1.353 114.306 115.700 -0.067 0.000 2.688 35 S HA 0.584 5.055 4.470 0.001 0.000 0.275 35 S C 0.288 174.721 174.600 -0.279 0.000 1.175 35 S CA -0.085 58.060 58.200 -0.091 0.000 0.818 35 S CB 2.675 65.896 63.200 0.036 0.000 1.157 35 S HN 0.553 nan 8.310 nan 0.000 0.482 36 G N 0.777 109.331 108.800 -0.410 0.000 2.615 36 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 36 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 36 G C 0.543 174.868 174.900 -0.959 0.000 1.339 36 G CA 0.160 44.550 45.100 -1.184 0.000 0.884 36 G HN 1.437 nan 8.290 nan 0.000 0.559 37 M N -0.171 118.580 119.600 -1.415 0.000 2.202 37 M HA -0.003 4.477 4.480 0.001 0.000 0.262 37 M C 1.922 177.954 176.300 -0.447 0.000 1.063 37 M CA 2.976 57.859 55.300 -0.694 0.000 1.097 37 M CB -0.203 32.045 32.600 -0.586 0.000 1.382 37 M HN 1.301 nan 8.290 nan 0.000 0.413 38 V N -2.203 117.451 119.914 -0.433 0.000 2.909 38 V HA 0.484 4.604 4.120 0.001 0.000 0.362 38 V C 0.532 176.514 176.094 -0.187 0.000 1.356 38 V CA -0.408 61.765 62.300 -0.212 0.000 1.195 38 V CB -1.031 30.752 31.823 -0.066 0.000 1.256 38 V HN 0.273 nan 8.190 nan 0.000 0.567 39 G N 0.411 109.058 108.800 -0.255 0.000 2.265 39 G HA2 0.436 4.397 3.960 0.001 0.000 0.240 39 G HA3 0.436 4.397 3.960 0.001 0.000 0.240 39 G C 1.200 176.030 174.900 -0.116 0.000 1.270 39 G CA 0.799 45.778 45.100 -0.202 0.000 0.901 39 G HN 1.748 nan 8.290 nan 0.000 0.507 40 G N 1.470 110.210 108.800 -0.101 0.000 2.238 40 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 40 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 40 G C 0.755 175.715 174.900 0.101 0.000 0.996 40 G CA 0.365 45.449 45.100 -0.025 0.000 0.632 40 G HN 0.942 nan 8.290 nan 0.000 0.503 41 R N 0.863 121.416 120.500 0.090 0.000 2.490 41 R HA 0.504 4.845 4.340 0.001 0.000 0.280 41 R C 0.119 176.605 176.300 0.310 0.000 1.077 41 R CA -0.049 56.167 56.100 0.193 0.000 1.065 41 R CB 0.245 30.637 30.300 0.153 0.000 1.003 41 R HN 0.638 nan 8.270 nan 0.000 0.470 42 W N 2.245 123.551 121.300 0.010 0.000 3.167 42 W HA 0.574 5.235 4.660 0.001 0.000 0.324 42 W C -2.325 174.153 176.519 -0.068 0.000 1.230 42 W CA -0.966 56.347 57.345 -0.054 0.000 1.184 42 W CB 0.440 29.873 29.460 -0.044 0.000 1.414 42 W HN 0.263 nan 8.180 nan 0.000 0.551 43 V N 2.662 122.429 119.914 -0.245 0.000 2.851 43 V HA 0.549 4.669 4.120 0.001 0.000 0.307 43 V C -0.456 175.496 176.094 -0.238 0.000 1.129 43 V CA -0.897 61.140 62.300 -0.438 0.000 0.932 43 V CB 2.227 33.538 31.823 -0.853 0.000 1.024 43 V HN 0.615 nan 8.190 nan 0.000 0.426 44 R N 2.173 122.592 120.500 -0.135 0.000 2.711 44 R HA 0.585 4.926 4.340 0.001 0.000 0.284 44 R C -0.794 175.452 176.300 -0.090 0.000 0.968 44 R CA -0.713 55.367 56.100 -0.034 0.000 0.924 44 R CB 1.307 31.664 30.300 0.094 0.000 1.162 44 R HN 0.788 nan 8.270 nan 0.000 0.465 45 D N 1.187 121.541 120.400 -0.077 0.000 2.835 45 D HA -0.157 4.483 4.640 0.001 0.000 0.230 45 D C -0.611 175.627 176.300 -0.102 0.000 1.130 45 D CA 0.949 54.896 54.000 -0.088 0.000 0.738 45 D CB -0.672 40.093 40.800 -0.058 0.000 1.090 45 D HN 0.411 nan 8.370 nan 0.000 0.433 46 Q N 1.033 120.748 119.800 -0.142 0.000 2.296 46 Q HA 0.263 4.603 4.340 0.001 0.000 0.263 46 Q C -0.198 175.711 176.000 -0.151 0.000 1.026 46 Q CA -0.152 55.556 55.803 -0.158 0.000 0.912 46 Q CB 0.857 29.430 28.738 -0.274 0.000 1.198 46 Q HN 0.184 nan 8.270 nan 0.000 0.407 47 E N 2.866 123.041 120.200 -0.041 0.000 2.376 47 E HA 0.357 4.708 4.350 0.001 0.000 0.266 47 E C -1.040 175.600 176.600 0.068 0.000 1.009 47 E CA -0.185 56.239 56.400 0.039 0.000 0.902 47 E CB 0.505 30.269 29.700 0.106 0.000 0.972 47 E HN 0.444 nan 8.360 nan 0.000 0.439 48 V N 1.906 121.881 119.914 0.102 0.000 3.130 48 V HA 0.538 4.658 4.120 0.001 0.000 0.310 48 V C -0.640 175.584 176.094 0.216 0.000 1.158 48 V CA -1.175 61.243 62.300 0.196 0.000 1.029 48 V CB 1.973 33.877 31.823 0.136 0.000 1.057 48 V HN 0.775 nan 8.190 nan 0.000 0.436 49 N N 1.622 120.471 118.700 0.248 0.000 2.426 49 N HA 0.548 5.289 4.740 0.001 0.000 0.275 49 N C -1.349 174.290 175.510 0.215 0.000 1.019 49 N CA -0.444 52.725 53.050 0.198 0.000 0.941 49 N CB 1.256 39.841 38.487 0.163 0.000 1.123 49 N HN 0.784 nan 8.380 nan 0.000 0.486 50 I N 3.627 124.312 120.570 0.192 0.000 2.436 50 I HA 0.293 4.463 4.170 0.001 0.000 0.289 50 I C -0.187 176.025 176.117 0.158 0.000 1.010 50 I CA -0.993 60.430 61.300 0.205 0.000 1.098 50 I CB 1.841 39.989 38.000 0.248 0.000 1.266 50 I HN 0.263 nan 8.210 nan 0.000 0.434 51 V N 2.556 122.546 119.914 0.126 0.000 3.040 51 V HA 0.582 4.702 4.120 0.001 0.000 0.312 51 V C -0.720 175.404 176.094 0.051 0.000 1.115 51 V CA -1.007 61.344 62.300 0.086 0.000 0.998 51 V CB 2.002 33.853 31.823 0.048 0.000 1.042 51 V HN 0.764 nan 8.190 nan 0.000 0.433 52 K N 2.124 122.528 120.400 0.006 0.000 2.234 52 K HA 0.570 4.890 4.320 0.001 0.000 0.277 52 K C 0.193 176.680 176.600 -0.189 0.000 1.038 52 K CA -0.658 55.507 56.287 -0.203 0.000 0.888 52 K CB 1.450 33.845 32.500 -0.176 0.000 1.091 52 K HN 0.849 nan 8.250 nan 0.000 0.467 53 L N 2.311 123.389 121.223 -0.242 0.000 2.162 53 L HA 0.048 4.388 4.340 0.001 0.000 0.205 53 L C 1.171 177.952 176.870 -0.148 0.000 1.086 53 L CA 0.627 55.376 54.840 -0.152 0.000 0.778 53 L CB 0.118 42.099 42.059 -0.131 0.000 0.928 53 L HN 0.788 nan 8.230 nan 0.000 0.446 54 T N -1.916 112.512 114.554 -0.210 0.000 2.663 54 T HA 0.092 4.442 4.350 0.001 0.000 0.305 54 T C -1.500 173.076 174.700 -0.206 0.000 1.660 54 T CA -0.842 61.163 62.100 -0.158 0.000 0.976 54 T CB 1.082 69.886 68.868 -0.106 0.000 1.705 54 T HN -0.013 nan 8.240 nan 0.000 0.494 55 K N 0.792 121.115 120.400 -0.129 0.000 2.473 55 K HA 0.308 4.628 4.320 0.001 0.000 0.277 55 K C 1.234 177.765 176.600 -0.116 0.000 1.052 55 K CA 1.696 57.921 56.287 -0.104 0.000 1.114 55 K CB -0.624 31.850 32.500 -0.043 0.000 0.869 55 K HN 1.154 nan 8.250 nan 0.000 0.481 56 G N 2.091 110.817 108.800 -0.124 0.000 2.179 56 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 56 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 56 G C -0.319 174.542 174.900 -0.066 0.000 0.977 56 G CA 0.176 45.274 45.100 -0.003 0.000 0.641 56 G HN 0.530 nan 8.290 nan 0.000 0.533 57 V N 0.410 120.106 119.914 -0.364 0.000 2.483 57 V HA 0.731 4.851 4.120 0.001 0.000 0.297 57 V C -0.543 175.216 176.094 -0.558 0.000 1.027 57 V CA -1.104 61.036 62.300 -0.265 0.000 0.855 57 V CB 1.372 33.102 31.823 -0.155 0.000 0.995 57 V HN 0.265 nan 8.190 nan 0.000 0.424 58 Y N 2.301 122.494 120.300 -0.178 0.000 2.570 58 Y HA 0.717 5.267 4.550 0.000 0.000 0.345 58 Y C 0.033 175.828 175.900 -0.174 0.000 1.014 58 Y CA -1.047 56.850 58.100 -0.338 0.000 1.063 58 Y CB 2.163 40.014 38.460 -1.016 0.000 1.272 58 Y HN 0.491 nan 8.280 nan 0.000 0.477 59 K N 1.222 121.642 120.400 0.034 0.000 2.443 59 K HA 0.769 5.089 4.320 0.001 0.000 0.252 59 K C -2.239 174.477 176.600 0.193 0.000 0.933 59 K CA -0.616 55.732 56.287 0.101 0.000 0.792 59 K CB 1.690 34.219 32.500 0.048 0.000 1.185 59 K HN 0.522 nan 8.250 nan 0.000 0.425 60 V N 3.158 123.257 119.914 0.308 0.000 2.483 60 V HA 0.448 4.568 4.120 0.001 0.000 0.297 60 V C -0.827 175.530 176.094 0.437 0.000 1.027 60 V CA -0.714 61.847 62.300 0.434 0.000 0.855 60 V CB 1.400 33.601 31.823 0.630 0.000 0.995 60 V HN 0.904 nan 8.190 nan 0.000 0.424 61 S N 3.797 119.747 115.700 0.417 0.000 2.548 61 S HA 0.954 5.424 4.470 0.001 0.000 0.286 61 S C -1.264 173.612 174.600 0.459 0.000 1.098 61 S CA -0.734 57.633 58.200 0.277 0.000 0.930 61 S CB 2.290 65.563 63.200 0.121 0.000 1.070 61 S HN 1.266 nan 8.310 nan 0.000 0.480 62 W N -0.125 121.231 121.300 0.094 0.000 2.982 62 W HA 0.712 5.372 4.660 -0.000 0.000 0.344 62 W C -1.542 175.027 176.519 0.084 0.000 1.215 62 W CA -0.669 56.733 57.345 0.095 0.000 1.182 62 W CB 0.722 30.255 29.460 0.122 0.000 1.437 62 W HN 0.727 nan 8.180 nan 0.000 0.570 63 T N 0.993 115.723 114.554 0.293 0.000 2.908 63 T HA 0.547 4.898 4.350 0.001 0.000 0.290 63 T C -0.959 173.954 174.700 0.355 0.000 1.034 63 T CA -0.388 61.821 62.100 0.183 0.000 1.010 63 T CB 1.384 70.317 68.868 0.109 0.000 1.068 63 T HN 0.554 nan 8.240 nan 0.000 0.481 64 E N 2.809 123.182 120.200 0.288 0.000 2.249 64 E HA 0.318 4.668 4.350 0.001 0.000 0.263 64 E C -1.783 174.954 176.600 0.228 0.000 0.950 64 E CA -2.306 54.288 56.400 0.324 0.000 0.827 64 E CB 1.491 31.409 29.700 0.363 0.000 1.220 64 E HN 0.326 nan 8.360 nan 0.000 0.411 65 P HA -0.150 nan 4.420 nan 0.000 0.221 65 P C 1.148 178.586 177.300 0.229 0.000 1.145 65 P CA 1.337 64.540 63.100 0.171 0.000 0.795 65 P CB -0.051 31.726 31.700 0.128 0.000 0.775 66 T N -5.620 109.105 114.554 0.285 0.000 3.088 66 T HA 0.257 4.607 4.350 0.001 0.000 0.259 66 T C 1.659 176.601 174.700 0.403 0.000 1.122 66 T CA 0.816 63.172 62.100 0.426 0.000 1.095 66 T CB -0.669 68.379 68.868 0.300 0.000 0.930 66 T HN 0.232 nan 8.240 nan 0.000 0.508 67 G N 0.657 109.611 108.800 0.255 0.000 2.213 67 G HA2 -0.225 3.735 3.960 0.001 0.000 0.226 67 G HA3 -0.225 3.735 3.960 0.001 0.000 0.226 67 G C 0.253 175.219 174.900 0.110 0.000 0.992 67 G CA -0.027 45.187 45.100 0.190 0.000 0.632 67 G HN 0.683 nan 8.290 nan 0.000 0.511 68 T N 2.484 117.092 114.554 0.091 0.000 2.928 68 T HA 0.441 4.791 4.350 0.001 0.000 0.305 68 T C -0.246 174.423 174.700 -0.050 0.000 1.035 68 T CA 0.500 62.595 62.100 -0.009 0.000 1.145 68 T CB 1.063 69.903 68.868 -0.047 0.000 0.963 68 T HN 0.264 nan 8.240 nan 0.000 0.545 69 D N 1.867 122.219 120.400 -0.080 0.000 2.185 69 D HA 0.583 5.223 4.640 0.001 0.000 0.247 69 D C -0.600 175.579 176.300 -0.201 0.000 1.027 69 D CA -0.303 53.629 54.000 -0.114 0.000 0.861 69 D CB 1.950 42.703 40.800 -0.079 0.000 1.202 69 D HN 0.189 nan 8.370 nan 0.000 0.453 70 V N 0.694 120.318 119.914 -0.484 0.000 2.760 70 V HA 0.531 4.652 4.120 0.001 0.000 0.309 70 V C -0.460 175.324 176.094 -0.517 0.000 1.077 70 V CA -0.698 61.177 62.300 -0.709 0.000 0.910 70 V CB 2.107 33.022 31.823 -1.512 0.000 1.008 70 V HN 0.518 nan 8.190 nan 0.000 0.424 71 S N 5.075 120.592 115.700 -0.305 0.000 2.733 71 S HA 0.765 5.235 4.470 0.001 0.000 0.294 71 S C -1.151 173.365 174.600 -0.141 0.000 1.149 71 S CA -0.466 57.647 58.200 -0.146 0.000 1.034 71 S CB 0.517 63.705 63.200 -0.021 0.000 1.015 71 S HN 0.584 nan 8.310 nan 0.000 0.486 72 L N 4.298 125.487 121.223 -0.056 0.000 2.334 72 L HA 0.623 4.963 4.340 0.001 0.000 0.276 72 L C -0.422 176.404 176.870 -0.073 0.000 1.014 72 L CA -0.940 53.839 54.840 -0.103 0.000 0.815 72 L CB 1.908 43.966 42.059 -0.002 0.000 1.268 72 L HN 0.583 nan 8.230 nan 0.000 0.428 73 N N 1.602 120.174 118.700 -0.214 0.000 2.321 73 N HA 0.642 5.383 4.740 0.001 0.000 0.299 73 N C -1.481 173.848 175.510 -0.300 0.000 1.048 73 N CA -0.377 52.596 53.050 -0.128 0.000 0.836 73 N CB 1.872 40.310 38.487 -0.081 0.000 1.269 73 N HN 0.271 nan 8.380 nan 0.000 0.486 74 F N 1.192 121.162 119.950 0.034 0.000 2.495 74 F HA 0.509 5.036 4.527 0.000 0.000 0.327 74 F C -0.199 175.672 175.800 0.119 0.000 1.103 74 F CA -0.788 57.266 58.000 0.089 0.000 0.949 74 F CB 1.556 40.691 39.000 0.226 0.000 1.142 74 F HN 0.205 nan 8.300 nan 0.000 0.457 75 M N 5.180 124.948 119.600 0.280 0.000 2.488 75 M HA 0.308 4.788 4.480 0.001 0.000 0.204 75 M C -2.073 174.361 176.300 0.222 0.000 0.969 75 M CA -1.685 53.740 55.300 0.208 0.000 0.720 75 M CB 0.766 33.441 32.600 0.124 0.000 1.427 75 M HN 0.114 nan 8.290 nan 0.000 0.427 76 P HA -0.143 nan 4.420 nan 0.000 0.217 76 P C 1.011 178.403 177.300 0.153 0.000 1.150 76 P CA 1.291 64.530 63.100 0.232 0.000 0.832 76 P CB 0.295 32.143 31.700 0.247 0.000 0.787 77 E N 0.099 120.385 120.200 0.143 0.000 2.204 77 E HA -0.169 4.181 4.350 0.001 0.000 0.195 77 E C 1.453 178.096 176.600 0.073 0.000 0.990 77 E CA 1.061 57.518 56.400 0.095 0.000 0.821 77 E CB -0.360 29.390 29.700 0.084 0.000 0.750 77 E HN 0.525 nan 8.360 nan 0.000 0.477 78 E N 0.233 120.480 120.200 0.078 0.000 2.481 78 E HA 0.013 4.364 4.350 0.001 0.000 0.198 78 E C -0.218 176.418 176.600 0.059 0.000 1.027 78 E CA -0.207 56.226 56.400 0.055 0.000 0.900 78 E CB 0.404 30.130 29.700 0.043 0.000 0.993 78 E HN -0.119 nan 8.360 nan 0.000 0.482 79 K N 1.171 121.622 120.400 0.086 0.000 3.096 79 K HA -0.165 4.155 4.320 0.001 0.000 0.266 79 K C -0.567 176.085 176.600 0.088 0.000 1.043 79 K CA 0.740 57.082 56.287 0.092 0.000 0.758 79 K CB -1.282 31.259 32.500 0.068 0.000 1.260 79 K HN 0.108 nan 8.250 nan 0.000 0.481 80 R N -0.492 120.066 120.500 0.096 0.000 2.795 80 R HA 0.692 5.032 4.340 0.001 0.000 0.275 80 R C 0.447 176.786 176.300 0.065 0.000 0.981 80 R CA -0.897 55.251 56.100 0.080 0.000 0.917 80 R CB 1.522 31.863 30.300 0.068 0.000 1.202 80 R HN 0.250 nan 8.270 nan 0.000 0.469 81 M N -0.794 118.791 119.600 -0.023 0.000 2.664 81 M HA 0.520 5.000 4.480 0.001 0.000 0.279 81 M C -1.109 175.111 176.300 -0.133 0.000 1.275 81 M CA -0.646 54.508 55.300 -0.242 0.000 0.829 81 M CB 2.302 34.427 32.600 -0.791 0.000 1.727 81 M HN 0.455 nan 8.290 nan 0.000 0.459 82 H N -0.556 118.285 119.070 -0.381 0.000 2.771 82 H HA 0.796 5.352 4.556 0.000 0.000 0.361 82 H C -1.779 173.324 175.328 -0.375 0.000 1.108 82 H CA -0.385 55.399 56.048 -0.440 0.000 1.201 82 H CB 1.996 31.338 29.762 -0.700 0.000 1.681 82 H HN 1.133 nan 8.280 nan 0.000 0.534 83 G N 2.495 110.945 108.800 -0.584 0.000 2.524 83 G HA2 0.510 4.470 3.960 0.001 0.000 0.310 83 G HA3 0.510 4.470 3.960 0.001 0.000 0.310 83 G C -1.426 173.128 174.900 -0.577 0.000 1.279 83 G CA -0.453 44.415 45.100 -0.386 0.000 0.974 83 G HN 0.415 nan 8.290 nan 0.000 0.484 84 V N 2.406 122.049 119.914 -0.452 0.000 2.487 84 V HA 0.494 4.614 4.120 0.001 0.000 0.298 84 V C -0.379 175.272 176.094 -0.739 0.000 1.028 84 V CA -0.530 61.404 62.300 -0.610 0.000 0.860 84 V CB 1.391 32.896 31.823 -0.530 0.000 0.991 84 V HN 0.628 nan 8.190 nan 0.000 0.427 85 I N 4.877 124.937 120.570 -0.850 0.000 2.436 85 I HA 0.473 4.643 4.170 0.001 0.000 0.289 85 I C -1.099 174.469 176.117 -0.915 0.000 1.010 85 I CA -0.284 60.506 61.300 -0.851 0.000 1.098 85 I CB 1.766 39.236 38.000 -0.883 0.000 1.266 85 I HN 0.433 nan 8.210 nan 0.000 0.434 86 F N 6.130 125.783 119.950 -0.495 0.000 2.303 86 F HA 0.422 4.950 4.527 0.001 0.000 0.368 86 F C -0.208 175.426 175.800 -0.275 0.000 1.105 86 F CA -0.494 57.327 58.000 -0.298 0.000 1.153 86 F CB 0.197 39.083 39.000 -0.190 0.000 1.362 86 F HN 0.197 nan 8.300 nan 0.000 0.511 87 F N 3.781 123.752 119.950 0.035 0.000 2.410 87 F HA 0.408 4.936 4.527 0.001 0.000 0.348 87 F C -1.941 173.858 175.800 -0.001 0.000 1.106 87 F CA -2.773 55.237 58.000 0.017 0.000 1.163 87 F CB 0.406 39.462 39.000 0.092 0.000 1.129 87 F HN 0.235 nan 8.300 nan 0.000 0.516 88 P HA -0.012 nan 4.420 nan 0.000 0.267 88 P C 0.690 177.976 177.300 -0.022 0.000 1.200 88 P CA -0.159 62.928 63.100 -0.023 0.000 0.772 88 P CB 0.704 32.339 31.700 -0.108 0.000 0.855 89 K N 3.466 123.910 120.400 0.074 0.000 2.059 89 K HA -0.185 4.135 4.320 0.001 0.000 0.212 89 K C 1.706 178.368 176.600 0.103 0.000 1.050 89 K CA 1.991 58.356 56.287 0.130 0.000 0.927 89 K CB -0.442 32.156 32.500 0.163 0.000 0.714 89 K HN 0.657 nan 8.250 nan 0.000 0.447 90 W N 0.358 121.701 121.300 0.071 0.000 2.392 90 W HA -0.105 4.555 4.660 -0.000 0.000 0.279 90 W C 1.253 177.767 176.519 -0.009 0.000 1.225 90 W CA 0.489 57.840 57.345 0.010 0.000 1.233 90 W CB -0.795 28.713 29.460 0.079 0.000 1.122 90 W HN -0.116 nan 8.180 nan 0.000 0.561 91 V N 1.395 120.868 119.914 -0.735 0.000 2.453 91 V HA -0.305 3.815 4.120 0.001 0.000 0.247 91 V C 2.764 178.657 176.094 -0.335 0.000 1.048 91 V CA 2.387 64.275 62.300 -0.687 0.000 1.049 91 V CB -1.359 30.062 31.823 -0.670 0.000 0.672 91 V HN 0.345 nan 8.190 nan 0.000 0.457 92 H N 0.064 118.920 119.070 -0.357 0.000 2.389 92 H HA -0.124 4.433 4.556 0.000 0.000 0.299 92 H C 2.289 177.438 175.328 -0.300 0.000 1.081 92 H CA 1.450 57.248 56.048 -0.417 0.000 1.345 92 H CB 0.432 29.919 29.762 -0.460 0.000 1.393 92 H HN 0.401 nan 8.280 nan 0.000 0.520 93 E N 0.433 120.489 120.200 -0.239 0.000 2.107 93 E HA -0.030 4.320 4.350 0.001 0.000 0.191 93 E C 0.511 176.993 176.600 -0.198 0.000 0.982 93 E CA 0.640 56.898 56.400 -0.236 0.000 0.809 93 E CB 0.315 29.956 29.700 -0.097 0.000 0.756 93 E HN 0.275 nan 8.360 nan 0.000 0.459 94 R N 0.458 120.877 120.500 -0.134 0.000 2.653 94 R HA 0.176 4.516 4.340 0.001 0.000 0.269 94 R C -2.059 174.197 176.300 -0.072 0.000 1.603 94 R CA -1.449 54.597 56.100 -0.090 0.000 1.671 94 R CB 0.901 31.168 30.300 -0.055 0.000 1.300 94 R HN 0.023 nan 8.270 nan 0.000 0.668 95 P HA -0.162 nan 4.420 nan 0.000 0.220 95 P C 0.748 178.000 177.300 -0.080 0.000 1.148 95 P CA 1.071 64.077 63.100 -0.156 0.000 0.803 95 P CB 0.269 31.839 31.700 -0.217 0.000 0.782 96 D N 0.719 121.078 120.400 -0.067 0.000 2.182 96 D HA -0.186 4.454 4.640 0.001 0.000 0.201 96 D C 1.970 178.266 176.300 -0.008 0.000 0.986 96 D CA 0.940 54.914 54.000 -0.044 0.000 0.847 96 D CB -1.040 39.731 40.800 -0.049 0.000 0.942 96 D HN 0.236 nan 8.370 nan 0.000 0.467 97 I N 1.406 122.005 120.570 0.049 0.000 2.264 97 I HA -0.229 3.941 4.170 0.001 0.000 0.248 97 I C 2.572 178.757 176.117 0.114 0.000 1.111 97 I CA 1.825 63.194 61.300 0.115 0.000 1.382 97 I CB -0.463 37.711 38.000 0.291 0.000 1.060 97 I HN 0.202 nan 8.210 nan 0.000 0.418 98 T N -2.225 112.397 114.554 0.113 0.000 3.100 98 T HA 0.139 4.489 4.350 0.001 0.000 0.253 98 T C 0.689 175.424 174.700 0.059 0.000 1.118 98 T CA -0.049 62.117 62.100 0.109 0.000 1.058 98 T CB -0.358 68.571 68.868 0.100 0.000 0.953 98 T HN -0.002 nan 8.240 nan 0.000 0.515 99 V N 3.649 123.574 119.914 0.019 0.000 2.338 99 V HA 0.479 4.600 4.120 0.001 0.000 0.255 99 V C 0.603 176.706 176.094 0.015 0.000 1.082 99 V CA -0.671 61.641 62.300 0.020 0.000 0.951 99 V CB -1.462 30.355 31.823 -0.010 0.000 1.102 99 V HN 0.919 nan 8.190 nan 0.000 0.489 100 C N 3.130 122.465 119.300 0.059 0.000 3.211 100 C HA 0.420 4.880 4.460 0.001 0.000 0.350 100 C C -0.767 174.288 174.990 0.108 0.000 1.413 100 C CA -1.279 57.786 59.018 0.078 0.000 1.203 100 C CB 1.141 28.806 27.740 -0.125 0.000 1.506 100 C HN 0.590 nan 8.230 nan 0.000 0.448 101 Y N 2.170 122.423 120.300 -0.079 0.000 2.674 101 Y HA 0.270 4.821 4.550 0.001 0.000 0.354 101 Y C 1.611 177.335 175.900 -0.294 0.000 1.089 101 Y CA 0.572 58.281 58.100 -0.652 0.000 1.444 101 Y CB 0.287 38.356 38.460 -0.650 0.000 1.187 101 Y HN 0.923 nan 8.280 nan 0.000 0.523 102 Q N 3.636 123.158 119.800 -0.464 0.000 2.181 102 Q HA -0.251 4.089 4.340 0.001 0.000 0.205 102 Q C 0.986 176.716 176.000 -0.450 0.000 0.980 102 Q CA 2.148 57.779 55.803 -0.286 0.000 0.862 102 Q CB 0.171 28.802 28.738 -0.178 0.000 0.905 102 Q HN 0.818 nan 8.270 nan 0.000 0.429 103 N N 0.844 118.958 118.700 -0.976 0.000 2.272 103 N HA -0.138 4.602 4.740 0.001 0.000 0.185 103 N C 0.644 175.786 175.510 -0.613 0.000 1.014 103 N CA 1.468 54.021 53.050 -0.829 0.000 0.870 103 N CB -0.051 37.801 38.487 -1.058 0.000 0.975 103 N HN 0.284 nan 8.380 nan 0.000 0.433 104 D N -1.371 118.633 120.400 -0.660 0.000 2.355 104 D HA 0.006 4.647 4.640 0.001 0.000 0.218 104 D C -0.120 175.724 176.300 -0.759 0.000 1.004 104 D CA 0.636 54.289 54.000 -0.579 0.000 0.880 104 D CB 0.169 40.647 40.800 -0.536 0.000 0.911 104 D HN 0.397 nan 8.370 nan 0.000 0.528 105 Y N -0.211 119.983 120.300 -0.177 0.000 2.696 105 Y HA 0.216 4.766 4.550 0.001 0.000 0.255 105 Y C 1.543 177.401 175.900 -0.070 0.000 1.103 105 Y CA -0.494 57.552 58.100 -0.090 0.000 1.126 105 Y CB 0.411 38.839 38.460 -0.053 0.000 1.197 105 Y HN -0.175 nan 8.280 nan 0.000 0.574 106 I N -0.076 120.485 120.570 -0.015 0.000 2.208 106 I HA -0.268 3.903 4.170 0.001 0.000 0.245 106 I C 1.448 177.582 176.117 0.029 0.000 1.097 106 I CA 1.500 62.800 61.300 0.001 0.000 1.363 106 I CB -0.523 37.451 38.000 -0.044 0.000 1.051 106 I HN 0.317 nan 8.210 nan 0.000 0.413 107 D N 0.776 121.183 120.400 0.011 0.000 2.117 107 D HA -0.169 4.471 4.640 0.001 0.000 0.197 107 D C 2.156 178.471 176.300 0.026 0.000 0.987 107 D CA 0.847 54.853 54.000 0.009 0.000 0.829 107 D CB -0.369 40.427 40.800 -0.007 0.000 0.961 107 D HN 0.194 nan 8.370 nan 0.000 0.460 108 L N 0.352 121.618 121.223 0.071 0.000 2.046 108 L HA -0.150 4.191 4.340 0.001 0.000 0.208 108 L C 1.997 178.903 176.870 0.060 0.000 1.077 108 L CA 1.498 56.383 54.840 0.076 0.000 0.747 108 L CB -0.405 41.746 42.059 0.153 0.000 0.896 108 L HN -0.069 nan 8.230 nan 0.000 0.432 109 M N -0.540 119.130 119.600 0.116 0.000 2.117 109 M HA -0.200 4.281 4.480 0.001 0.000 0.262 109 M C 2.210 178.577 176.300 0.110 0.000 1.065 109 M CA 1.693 57.103 55.300 0.183 0.000 1.114 109 M CB -1.178 31.553 32.600 0.219 0.000 1.361 109 M HN 0.278 nan 8.290 nan 0.000 0.408 110 K N -0.001 120.433 120.400 0.058 0.000 2.103 110 K HA -0.154 4.167 4.320 0.001 0.000 0.204 110 K C 1.969 178.529 176.600 -0.067 0.000 1.052 110 K CA 1.163 57.462 56.287 0.020 0.000 0.945 110 K CB -0.181 32.331 32.500 0.021 0.000 0.722 110 K HN 0.459 nan 8.250 nan 0.000 0.443 111 E N 1.173 121.316 120.200 -0.094 0.000 2.051 111 E HA -0.177 4.173 4.350 0.001 0.000 0.192 111 E C 1.753 178.146 176.600 -0.344 0.000 0.991 111 E CA 1.579 57.876 56.400 -0.173 0.000 0.799 111 E CB 0.060 29.682 29.700 -0.131 0.000 0.748 111 E HN 0.067 nan 8.360 nan 0.000 0.449 112 S N 1.055 116.515 115.700 -0.401 0.000 2.368 112 S HA -0.202 4.268 4.470 0.001 0.000 0.225 112 S C 1.970 175.966 174.600 -1.007 0.000 1.030 112 S CA 1.609 59.334 58.200 -0.792 0.000 0.999 112 S CB -0.430 62.346 63.200 -0.707 0.000 0.844 112 S HN 0.439 nan 8.310 nan 0.000 0.459 113 R N 1.210 121.375 120.500 -0.557 0.000 2.189 113 R HA 0.072 4.412 4.340 0.001 0.000 0.223 113 R C 1.364 177.545 176.300 -0.199 0.000 1.092 113 R CA 1.120 57.075 56.100 -0.242 0.000 0.989 113 R CB -0.237 30.202 30.300 0.232 0.000 0.876 113 R HN 0.257 nan 8.270 nan 0.000 0.457 114 E N 1.350 121.405 120.200 -0.242 0.000 2.250 114 E HA -0.089 4.261 4.350 0.001 0.000 0.192 114 E C 1.528 177.981 176.600 -0.246 0.000 0.986 114 E CA 0.843 57.138 56.400 -0.176 0.000 0.849 114 E CB 0.173 29.793 29.700 -0.134 0.000 0.797 114 E HN 0.492 nan 8.360 nan 0.000 0.482 115 K N -0.308 119.820 120.400 -0.454 0.000 2.284 115 K HA -0.004 4.317 4.320 0.001 0.000 0.198 115 K C 0.090 176.401 176.600 -0.482 0.000 1.048 115 K CA 0.319 56.292 56.287 -0.523 0.000 0.987 115 K CB 0.292 32.350 32.500 -0.738 0.000 0.800 115 K HN -0.129 nan 8.250 nan 0.000 0.486 116 Y N 1.748 121.875 120.300 -0.287 0.000 2.545 116 Y HA 0.300 4.851 4.550 0.001 0.000 0.324 116 Y C 0.058 175.928 175.900 -0.051 0.000 1.220 116 Y CA -1.436 56.551 58.100 -0.189 0.000 1.290 116 Y CB 0.496 38.789 38.460 -0.278 0.000 1.355 116 Y HN -0.089 nan 8.280 nan 0.000 0.516 117 E N -0.253 120.109 120.200 0.269 0.000 2.366 117 E HA 0.163 4.513 4.350 0.001 0.000 0.266 117 E C -0.164 176.589 176.600 0.255 0.000 1.051 117 E CA 0.097 56.624 56.400 0.212 0.000 0.884 117 E CB 0.976 30.788 29.700 0.188 0.000 1.006 117 E HN 0.666 nan 8.360 nan 0.000 0.417 118 T N 1.319 115.902 114.554 0.049 0.000 3.034 118 T HA 0.042 4.392 4.350 0.001 0.000 0.248 118 T C -0.352 174.149 174.700 -0.332 0.000 1.040 118 T CA 0.557 62.532 62.100 -0.210 0.000 1.107 118 T CB 0.106 68.570 68.868 -0.674 0.000 0.932 118 T HN 0.313 nan 8.240 nan 0.000 0.474 119 Y N 1.709 122.107 120.300 0.164 0.000 2.468 119 Y HA 0.526 5.076 4.550 0.000 0.000 0.342 119 Y C -2.387 173.585 175.900 0.119 0.000 1.021 119 Y CA -3.386 54.790 58.100 0.128 0.000 1.079 119 Y CB 0.642 39.159 38.460 0.096 0.000 1.226 119 Y HN -0.094 nan 8.280 nan 0.000 0.460 120 P HA 0.214 nan 4.420 nan 0.000 0.277 120 P C -0.993 176.453 177.300 0.243 0.000 1.240 120 P CA -0.687 62.582 63.100 0.282 0.000 0.798 120 P CB 1.234 33.047 31.700 0.187 0.000 0.979 121 K N 1.112 121.670 120.400 0.263 0.000 2.258 121 K HA 0.117 4.438 4.320 0.001 0.000 0.264 121 K C -0.380 176.353 176.600 0.221 0.000 1.007 121 K CA -0.107 56.315 56.287 0.225 0.000 0.941 121 K CB 0.217 32.861 32.500 0.239 0.000 0.966 121 K HN 0.461 nan 8.250 nan 0.000 0.480 122 Y N 1.934 122.275 120.300 0.068 0.000 2.434 122 Y HA 0.241 4.791 4.550 0.000 0.000 0.341 122 Y C -1.018 174.913 175.900 0.053 0.000 0.965 122 Y CA -0.829 57.250 58.100 -0.035 0.000 1.205 122 Y CB 0.633 38.960 38.460 -0.221 0.000 1.121 122 Y HN 0.157 nan 8.280 nan 0.000 0.507 123 V N 7.244 126.952 119.914 -0.343 0.000 2.398 123 V HA 0.426 4.546 4.120 0.001 0.000 0.286 123 V C -0.677 175.045 176.094 -0.619 0.000 1.026 123 V CA -0.923 61.118 62.300 -0.432 0.000 0.868 123 V CB 1.418 33.072 31.823 -0.281 0.000 0.982 123 V HN 0.531 nan 8.190 nan 0.000 0.443 124 V N 7.705 127.234 119.914 -0.642 0.000 2.325 124 V HA 0.439 4.560 4.120 0.001 0.000 0.280 124 V C -2.505 173.217 176.094 -0.620 0.000 1.016 124 V CA -1.420 60.509 62.300 -0.618 0.000 0.818 124 V CB 1.862 33.365 31.823 -0.533 0.000 1.019 124 V HN 0.776 nan 8.190 nan 0.000 0.434 125 P HA 0.640 nan 4.420 nan 0.000 0.304 125 P C -0.977 176.028 177.300 -0.493 0.000 1.406 125 P CA -0.429 62.371 63.100 -0.501 0.000 0.948 125 P CB 1.850 33.377 31.700 -0.289 0.000 0.972 126 E N 2.309 122.068 120.200 -0.736 0.000 2.366 126 E HA 0.365 4.716 4.350 0.001 0.000 0.278 126 E C -0.754 175.568 176.600 -0.464 0.000 0.923 126 E CA -0.624 55.515 56.400 -0.434 0.000 0.761 126 E CB 1.659 31.202 29.700 -0.261 0.000 1.231 126 E HN 0.224 nan 8.360 nan 0.000 0.443 127 F N 1.048 120.965 119.950 -0.056 0.000 2.406 127 F HA 0.517 5.045 4.527 0.001 0.000 0.327 127 F C 0.786 176.567 175.800 -0.032 0.000 1.153 127 F CA 0.092 58.091 58.000 -0.002 0.000 1.218 127 F CB 0.978 40.012 39.000 0.057 0.000 1.215 127 F HN 0.456 nan 8.300 nan 0.000 0.570 128 A N 1.119 123.975 122.820 0.059 0.000 2.498 128 A HA 0.560 4.881 4.320 0.001 0.000 0.298 128 A C -1.645 175.949 177.584 0.016 0.000 1.075 128 A CA -0.914 51.079 52.037 -0.072 0.000 0.714 128 A CB 1.080 19.806 19.000 -0.456 0.000 1.299 128 A HN 0.563 nan 8.150 nan 0.000 0.407 129 D N 1.474 121.909 120.400 0.058 0.000 2.249 129 D HA 0.374 5.015 4.640 0.001 0.000 0.246 129 D C -0.224 176.153 176.300 0.129 0.000 1.114 129 D CA 0.361 54.407 54.000 0.076 0.000 0.854 129 D CB 1.225 42.066 40.800 0.069 0.000 1.132 129 D HN 0.422 nan 8.370 nan 0.000 0.461 130 I N 1.813 122.465 120.570 0.136 0.000 2.379 130 I HA -0.004 4.167 4.170 0.001 0.000 0.290 130 I C 1.691 177.898 176.117 0.149 0.000 1.063 130 I CA 0.053 61.470 61.300 0.195 0.000 1.351 130 I CB 0.781 38.896 38.000 0.191 0.000 1.410 130 I HN 0.397 nan 8.210 nan 0.000 0.505 131 T N 2.580 117.232 114.554 0.165 0.000 3.001 131 T HA 0.102 4.452 4.350 0.001 0.000 0.251 131 T C -0.111 174.690 174.700 0.169 0.000 1.040 131 T CA 0.043 62.220 62.100 0.128 0.000 0.985 131 T CB 0.051 68.979 68.868 0.101 0.000 1.011 131 T HN 0.437 nan 8.240 nan 0.000 0.509 132 Y N 0.322 120.639 120.300 0.028 0.000 2.441 132 Y HA 0.677 5.228 4.550 0.000 0.000 0.334 132 Y C -1.956 173.951 175.900 0.012 0.000 1.061 132 Y CA -2.039 56.052 58.100 -0.014 0.000 1.032 132 Y CB 1.709 40.112 38.460 -0.095 0.000 1.266 132 Y HN 0.255 nan 8.280 nan 0.000 0.441 133 I N 6.287 126.498 120.570 -0.598 0.000 2.610 133 I HA 0.430 4.600 4.170 0.001 0.000 0.289 133 I C -2.259 173.587 176.117 -0.451 0.000 1.163 133 I CA -0.337 60.729 61.300 -0.390 0.000 1.044 133 I CB 1.338 39.272 38.000 -0.110 0.000 1.251 133 I HN 0.918 nan 8.210 nan 0.000 0.424 134 H N 5.935 124.749 119.070 -0.426 0.000 2.947 134 H HA 0.355 4.912 4.556 0.001 0.000 0.354 134 H C -1.456 173.842 175.328 -0.050 0.000 1.085 134 H CA -0.540 55.366 56.048 -0.237 0.000 1.253 134 H CB 1.316 30.942 29.762 -0.226 0.000 1.757 134 H HN 0.558 nan 8.280 nan 0.000 0.523 135 H N 4.249 122.953 119.070 -0.609 0.000 3.004 135 H HA 0.323 4.879 4.556 0.000 0.000 0.267 135 H C 0.148 175.136 175.328 -0.566 0.000 1.165 135 H CA 0.792 56.574 56.048 -0.443 0.000 1.450 135 H CB 0.524 30.118 29.762 -0.281 0.000 1.488 135 H HN 0.771 nan 8.280 nan 0.000 0.478 136 A N 3.672 126.269 122.820 -0.372 0.000 2.251 136 A HA 0.312 4.632 4.320 0.001 0.000 0.209 136 A C 1.252 178.813 177.584 -0.038 0.000 1.187 136 A CA 0.538 52.505 52.037 -0.117 0.000 0.823 136 A CB -0.028 18.913 19.000 -0.098 0.000 0.846 136 A HN 0.986 nan 8.150 nan 0.000 0.486 137 G N -1.713 107.060 108.800 -0.045 0.000 2.746 137 G HA2 0.025 3.986 3.960 0.001 0.000 0.685 137 G HA3 0.025 3.986 3.960 0.001 0.000 0.685 137 G C -0.503 174.448 174.900 0.084 0.000 1.350 137 G CA -0.466 44.689 45.100 0.091 0.000 0.837 137 G HN 0.805 nan 8.290 nan 0.000 0.564 138 V N 1.805 121.770 119.914 0.086 0.000 2.644 138 V HA 0.531 4.651 4.120 0.001 0.000 0.295 138 V C 1.062 177.197 176.094 0.069 0.000 1.053 138 V CA 0.341 62.665 62.300 0.040 0.000 0.987 138 V CB 1.478 33.309 31.823 0.014 0.000 1.006 138 V HN 1.175 nan 8.190 nan 0.000 0.472 139 N N 1.846 120.568 118.700 0.037 0.000 2.725 139 N HA -0.166 4.574 4.740 0.001 0.000 0.249 139 N C -0.005 175.570 175.510 0.108 0.000 1.103 139 N CA 0.938 54.017 53.050 0.048 0.000 0.707 139 N CB -0.773 37.723 38.487 0.015 0.000 1.043 139 N HN 0.895 nan 8.380 nan 0.000 0.553 140 D N 1.333 121.853 120.400 0.201 0.000 2.352 140 D HA 0.070 4.710 4.640 0.001 0.000 0.245 140 D C 0.991 177.348 176.300 0.094 0.000 1.224 140 D CA -0.012 54.044 54.000 0.093 0.000 0.879 140 D CB 0.596 41.384 40.800 -0.020 0.000 1.057 140 D HN 0.039 nan 8.370 nan 0.000 0.491 141 E N 1.789 122.023 120.200 0.057 0.000 2.511 141 E HA -0.060 4.290 4.350 0.001 0.000 0.196 141 E C 1.510 178.120 176.600 0.017 0.000 1.066 141 E CA 0.427 56.860 56.400 0.056 0.000 0.871 141 E CB 0.065 29.790 29.700 0.042 0.000 0.863 141 E HN 0.598 nan 8.360 nan 0.000 0.520 142 T N -2.493 112.040 114.554 -0.034 0.000 3.040 142 T HA 0.114 4.464 4.350 0.001 0.000 0.250 142 T C 1.786 176.409 174.700 -0.130 0.000 1.058 142 T CA -0.291 61.773 62.100 -0.061 0.000 0.988 142 T CB 0.061 68.896 68.868 -0.054 0.000 0.993 142 T HN -0.080 nan 8.240 nan 0.000 0.519 143 I N 1.618 122.044 120.570 -0.240 0.000 2.142 143 I HA 0.111 4.282 4.170 0.001 0.000 0.240 143 I C 1.210 177.152 176.117 -0.291 0.000 1.078 143 I CA 1.243 62.285 61.300 -0.431 0.000 1.343 143 I CB -0.611 36.791 38.000 -0.997 0.000 1.046 143 I HN 0.337 nan 8.210 nan 0.000 0.405 144 I N 0.898 121.381 120.570 -0.145 0.000 2.460 144 I HA 0.307 4.477 4.170 0.001 0.000 0.277 144 I C 0.215 176.377 176.117 0.076 0.000 1.057 144 I CA -0.101 61.188 61.300 -0.019 0.000 1.179 144 I CB 1.157 39.218 38.000 0.102 0.000 1.329 144 I HN 0.032 nan 8.210 nan 0.000 0.478 145 A N 5.530 128.332 122.820 -0.031 0.000 2.674 145 A HA 0.351 4.671 4.320 0.001 0.000 0.274 145 A C 0.096 177.591 177.584 -0.149 0.000 1.065 145 A CA -0.194 51.861 52.037 0.031 0.000 0.978 145 A CB 0.331 19.333 19.000 0.003 0.000 1.242 145 A HN 0.689 nan 8.150 nan 0.000 0.583 146 E N -1.114 118.739 120.200 -0.578 0.000 2.430 146 E HA 0.720 5.071 4.350 0.001 0.000 0.279 146 E C -0.227 175.392 176.600 -1.635 0.000 1.003 146 E CA -0.758 55.122 56.400 -0.866 0.000 0.801 146 E CB 1.216 30.699 29.700 -0.360 0.000 1.313 146 E HN 0.385 nan 8.360 nan 0.000 0.459 147 A N 1.903 123.879 122.820 -1.407 0.000 2.483 147 A HA 0.379 4.699 4.320 0.001 0.000 0.238 147 A C -2.012 175.145 177.584 -0.712 0.000 1.070 147 A CA -0.837 50.417 52.037 -1.306 0.000 0.770 147 A CB -0.530 18.229 19.000 -0.401 0.000 1.008 147 A HN 0.523 nan 8.150 nan 0.000 0.497 148 P HA 0.371 nan 4.420 nan 0.000 0.272 148 P C -1.213 175.967 177.300 -0.201 0.000 1.223 148 P CA 0.475 63.304 63.100 -0.451 0.000 0.784 148 P CB 0.378 31.750 31.700 -0.548 0.000 0.923 149 Y N -2.251 118.003 120.300 -0.078 0.000 2.644 149 Y HA 0.612 5.162 4.550 0.001 0.000 0.338 149 Y C -0.151 175.742 175.900 -0.011 0.000 1.119 149 Y CA -2.170 55.898 58.100 -0.054 0.000 1.060 149 Y CB 0.149 38.565 38.460 -0.074 0.000 1.294 149 Y HN 0.223 nan 8.280 nan 0.000 0.472 150 E N 1.102 121.451 120.200 0.248 0.000 2.480 150 E HA 0.398 4.749 4.350 0.001 0.000 0.258 150 E C 1.062 177.774 176.600 0.186 0.000 0.984 150 E CA 1.628 58.115 56.400 0.144 0.000 0.930 150 E CB 0.090 29.845 29.700 0.091 0.000 0.936 150 E HN 1.255 nan 8.360 nan 0.000 0.466 151 G N 4.260 113.096 108.800 0.060 0.000 2.195 151 G HA2 -0.371 3.590 3.960 0.001 0.000 0.246 151 G HA3 -0.371 3.590 3.960 0.001 0.000 0.246 151 G C 0.880 175.758 174.900 -0.037 0.000 0.984 151 G CA 0.479 45.599 45.100 0.034 0.000 0.633 151 G HN 0.601 nan 8.290 nan 0.000 0.525 152 M N 1.257 120.742 119.600 -0.192 0.000 2.117 152 M HA -0.097 4.383 4.480 0.001 0.000 0.262 152 M C 2.849 178.945 176.300 -0.339 0.000 1.065 152 M CA 2.941 57.995 55.300 -0.409 0.000 1.114 152 M CB -0.418 31.703 32.600 -0.799 0.000 1.361 152 M HN 0.574 nan 8.290 nan 0.000 0.408 153 T N -2.130 112.176 114.554 -0.415 0.000 2.867 153 T HA -0.133 4.217 4.350 0.001 0.000 0.268 153 T C 1.293 175.824 174.700 -0.281 0.000 1.057 153 T CA 1.499 63.336 62.100 -0.439 0.000 1.136 153 T CB -0.652 67.902 68.868 -0.524 0.000 0.874 153 T HN 0.371 nan 8.240 nan 0.000 0.466 154 D N 1.611 121.898 120.400 -0.188 0.000 2.117 154 D HA -0.054 4.586 4.640 0.001 0.000 0.198 154 D C 2.246 178.473 176.300 -0.121 0.000 0.982 154 D CA 1.119 55.047 54.000 -0.121 0.000 0.828 154 D CB -0.275 40.483 40.800 -0.070 0.000 0.967 154 D HN 0.620 nan 8.370 nan 0.000 0.464 155 E N 0.380 120.510 120.200 -0.118 0.000 2.085 155 E HA -0.141 4.209 4.350 0.001 0.000 0.194 155 E C 2.355 178.859 176.600 -0.159 0.000 0.994 155 E CA 0.589 56.929 56.400 -0.099 0.000 0.801 155 E CB -0.075 29.593 29.700 -0.054 0.000 0.743 155 E HN 0.314 nan 8.360 nan 0.000 0.453 156 I N 0.636 121.052 120.570 -0.257 0.000 2.226 156 I HA -0.264 3.906 4.170 0.001 0.000 0.245 156 I C 2.525 178.362 176.117 -0.468 0.000 1.100 156 I CA 1.124 62.181 61.300 -0.406 0.000 1.374 156 I CB -0.193 37.461 38.000 -0.577 0.000 1.057 156 I HN 0.018 nan 8.210 nan 0.000 0.413 157 R N 0.571 120.864 120.500 -0.345 0.000 2.115 157 R HA -0.032 4.308 4.340 0.001 0.000 0.226 157 R C 2.334 178.608 176.300 -0.043 0.000 1.100 157 R CA 1.229 57.246 56.100 -0.138 0.000 0.980 157 R CB -0.306 29.958 30.300 -0.059 0.000 0.875 157 R HN 0.330 nan 8.270 nan 0.000 0.445 158 A N 0.735 123.513 122.820 -0.071 0.000 2.119 158 A HA 0.184 4.505 4.320 0.001 0.000 0.217 158 A C 0.989 178.554 177.584 -0.033 0.000 1.153 158 A CA 1.087 53.102 52.037 -0.038 0.000 0.692 158 A CB -0.275 18.701 19.000 -0.040 0.000 0.799 158 A HN 0.476 nan 8.150 nan 0.000 0.458 159 G N 0.000 108.767 108.800 -0.055 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925