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 1fa7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 R N 0.037 120.528 120.500 -0.015 0.000 2.712 2 R HA 0.775 5.115 4.340 -0.000 0.000 0.272 2 R C -2.057 174.228 176.300 -0.024 0.000 1.032 2 R CA -1.068 55.024 56.100 -0.013 0.000 0.874 2 R CB 1.420 31.717 30.300 -0.005 0.000 1.256 2 R HN 0.740 nan 8.270 nan 0.000 0.468 3 L N 2.976 124.187 121.223 -0.019 0.000 2.325 3 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 3 L C 0.379 177.233 176.870 -0.027 0.000 1.089 3 L CA -0.375 54.445 54.840 -0.032 0.000 0.836 3 L CB 0.626 42.675 42.059 -0.017 0.000 1.184 3 L HN 0.709 nan 8.230 nan 0.000 0.444 4 L N 5.042 126.223 121.223 -0.070 0.000 2.084 4 L HA 0.129 4.469 4.340 -0.000 0.000 0.202 4 L C 0.657 177.565 176.870 0.063 0.000 1.074 4 L CA 0.336 55.161 54.840 -0.026 0.000 0.757 4 L CB -0.278 41.744 42.059 -0.061 0.000 0.918 4 L HN 0.704 nan 8.230 nan 0.000 0.444 5 H N -3.369 115.723 119.070 0.037 0.000 2.967 5 H HA 0.355 4.911 4.556 -0.000 0.000 0.318 5 H C -1.455 173.860 175.328 -0.021 0.000 1.375 5 H CA -0.879 55.185 56.048 0.027 0.000 1.132 5 H CB 1.343 31.161 29.762 0.093 0.000 1.848 5 H HN -0.274 nan 8.280 nan 0.000 0.524 6 T N 2.727 117.360 114.554 0.132 0.000 2.786 6 T HA 0.246 4.596 4.350 -0.000 0.000 0.283 6 T C 0.051 174.725 174.700 -0.043 0.000 0.992 6 T CA -0.727 61.378 62.100 0.008 0.000 0.954 6 T CB 1.001 69.847 68.868 -0.036 0.000 0.934 6 T HN 0.421 nan 8.240 nan 0.000 0.440 7 M N 5.121 124.683 119.600 -0.063 0.000 2.209 7 M HA 0.526 5.005 4.480 -0.000 0.000 0.355 7 M C -1.718 174.389 176.300 -0.322 0.000 1.171 7 M CA -0.813 54.375 55.300 -0.186 0.000 1.069 7 M CB 0.034 32.560 32.600 -0.122 0.000 1.622 7 M HN 0.588 nan 8.290 nan 0.000 0.459 8 L N 5.118 126.110 121.223 -0.386 0.000 2.410 8 L HA 0.557 4.896 4.340 -0.000 0.000 0.270 8 L C -0.276 176.428 176.870 -0.276 0.000 0.983 8 L CA -0.819 53.747 54.840 -0.457 0.000 0.822 8 L CB 2.359 43.943 42.059 -0.791 0.000 1.285 8 L HN 0.670 nan 8.230 nan 0.000 0.409 9 R N 1.751 122.095 120.500 -0.260 0.000 2.357 9 R HA 0.565 4.905 4.340 -0.000 0.000 0.296 9 R C -0.503 175.723 176.300 -0.123 0.000 1.052 9 R CA -0.517 55.361 56.100 -0.370 0.000 0.988 9 R CB 1.692 31.400 30.300 -0.987 0.000 1.025 9 R HN 0.494 nan 8.270 nan 0.000 0.469 10 V N -0.558 119.403 119.914 0.079 0.000 2.919 10 V HA 0.619 4.739 4.120 -0.000 0.000 0.316 10 V C 0.843 177.199 176.094 0.437 0.000 1.077 10 V CA -0.529 61.925 62.300 0.258 0.000 0.977 10 V CB 1.783 33.748 31.823 0.236 0.000 1.039 10 V HN 0.830 nan 8.190 nan 0.000 0.441 11 G N 0.532 109.549 108.800 0.361 0.000 2.511 11 G HA2 0.099 4.059 3.960 -0.000 0.000 0.217 11 G HA3 0.099 4.059 3.960 -0.000 0.000 0.217 11 G C 0.253 175.353 174.900 0.333 0.000 1.133 11 G CA 0.965 46.285 45.100 0.368 0.000 0.792 11 G HN 0.895 nan 8.290 nan 0.000 0.539 12 D N -0.737 119.758 120.400 0.159 0.000 2.613 12 D HA 0.131 4.771 4.640 -0.000 0.000 0.230 12 D C 0.800 177.049 176.300 -0.086 0.000 1.365 12 D CA -0.676 53.260 54.000 -0.108 0.000 0.976 12 D CB 1.625 42.391 40.800 -0.055 0.000 1.415 12 D HN -0.130 nan 8.370 nan 0.000 0.589 13 L N 3.937 125.015 121.223 -0.241 0.000 1.970 13 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 13 L C 2.276 179.141 176.870 -0.009 0.000 1.071 13 L CA 2.154 56.961 54.840 -0.054 0.000 0.751 13 L CB -0.559 41.488 42.059 -0.021 0.000 0.889 13 L HN 0.501 nan 8.230 nan 0.000 0.432 14 Q N -0.275 119.492 119.800 -0.055 0.000 2.096 14 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 14 Q C 2.454 178.472 176.000 0.030 0.000 0.982 14 Q CA 2.047 57.845 55.803 -0.009 0.000 0.850 14 Q CB -0.385 28.334 28.738 -0.032 0.000 0.901 14 Q HN 0.467 nan 8.270 nan 0.000 0.422 15 R N -0.787 119.723 120.500 0.018 0.000 2.096 15 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 15 R C 2.295 178.664 176.300 0.116 0.000 1.127 15 R CA 1.620 57.751 56.100 0.051 0.000 0.968 15 R CB -0.483 29.830 30.300 0.023 0.000 0.861 15 R HN 0.285 nan 8.270 nan 0.000 0.440 16 S N 0.287 116.073 115.700 0.143 0.000 2.357 16 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 16 S C 1.976 176.779 174.600 0.339 0.000 1.031 16 S CA 1.070 59.434 58.200 0.273 0.000 0.982 16 S CB -0.154 63.204 63.200 0.262 0.000 0.853 16 S HN 0.370 nan 8.310 nan 0.000 0.458 17 I N 1.801 122.492 120.570 0.202 0.000 2.127 17 I HA -0.224 3.945 4.170 -0.000 0.000 0.241 17 I C 2.184 178.399 176.117 0.164 0.000 1.075 17 I CA 1.679 63.080 61.300 0.169 0.000 1.334 17 I CB -0.780 37.276 38.000 0.093 0.000 1.040 17 I HN 0.271 nan 8.210 nan 0.000 0.405 18 D N 0.732 121.209 120.400 0.127 0.000 2.133 18 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 18 D C 1.879 178.242 176.300 0.105 0.000 1.001 18 D CA 1.550 55.608 54.000 0.098 0.000 0.844 18 D CB -0.508 40.341 40.800 0.082 0.000 0.944 18 D HN 0.324 nan 8.370 nan 0.000 0.447 19 F N 0.138 120.078 119.950 -0.016 0.000 2.060 19 F HA -0.208 4.319 4.527 -0.000 0.000 0.295 19 F C 2.223 177.921 175.800 -0.170 0.000 1.120 19 F CA 1.320 59.245 58.000 -0.125 0.000 1.205 19 F CB -0.667 38.200 39.000 -0.222 0.000 0.986 19 F HN -0.057 nan 8.300 nan 0.000 0.470 20 Y N 0.697 121.028 120.300 0.053 0.000 2.256 20 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 20 Y C 2.748 178.558 175.900 -0.150 0.000 1.155 20 Y CA 1.958 60.012 58.100 -0.077 0.000 1.203 20 Y CB -0.925 37.546 38.460 0.018 0.000 0.980 20 Y HN 0.283 nan 8.280 nan 0.000 0.530 21 T N -2.574 111.995 114.554 0.024 0.000 2.914 21 T HA -0.024 4.326 4.350 -0.000 0.000 0.240 21 T C 1.678 176.354 174.700 -0.040 0.000 1.025 21 T CA 0.707 62.804 62.100 -0.006 0.000 1.198 21 T CB -0.351 68.531 68.868 0.023 0.000 0.892 21 T HN 0.095 nan 8.240 nan 0.000 0.417 22 K N 0.831 121.205 120.400 -0.042 0.000 2.211 22 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 22 K C 2.170 178.709 176.600 -0.100 0.000 1.050 22 K CA 0.907 57.165 56.287 -0.047 0.000 0.945 22 K CB -0.169 32.320 32.500 -0.018 0.000 0.732 22 K HN 0.241 nan 8.250 nan 0.000 0.451 23 V N 0.537 120.319 119.914 -0.219 0.000 2.690 23 V HA -0.036 4.084 4.120 -0.000 0.000 0.240 23 V C 1.746 177.649 176.094 -0.320 0.000 1.078 23 V CA 0.781 62.887 62.300 -0.323 0.000 1.102 23 V CB -0.076 31.420 31.823 -0.544 0.000 0.800 23 V HN 0.162 nan 8.190 nan 0.000 0.479 24 L N 0.816 121.810 121.223 -0.383 0.000 2.558 24 L HA 0.354 4.694 4.340 -0.000 0.000 0.225 24 L C 1.710 178.626 176.870 0.076 0.000 1.128 24 L CA 0.942 55.682 54.840 -0.166 0.000 0.868 24 L CB -0.395 41.567 42.059 -0.161 0.000 1.006 24 L HN 0.576 nan 8.230 nan 0.000 0.454 25 G N 0.028 108.846 108.800 0.031 0.000 2.136 25 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 25 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 25 G C 0.278 175.287 174.900 0.182 0.000 0.989 25 G CA 0.070 45.247 45.100 0.128 0.000 0.682 25 G HN 0.210 nan 8.290 nan 0.000 0.522 26 M N -0.050 119.536 119.600 -0.022 0.000 2.159 26 M HA 0.490 4.970 4.480 -0.000 0.000 0.293 26 M C 0.890 177.147 176.300 -0.072 0.000 1.186 26 M CA -0.021 55.132 55.300 -0.245 0.000 1.073 26 M CB 0.727 33.080 32.600 -0.412 0.000 1.419 26 M HN 0.286 nan 8.290 nan 0.000 0.490 27 K N 0.884 121.239 120.400 -0.075 0.000 2.267 27 K HA 0.550 4.870 4.320 -0.000 0.000 0.246 27 K C -1.346 175.247 176.600 -0.011 0.000 0.954 27 K CA -1.022 55.257 56.287 -0.014 0.000 0.824 27 K CB 1.590 34.098 32.500 0.012 0.000 1.167 27 K HN 0.389 nan 8.250 nan 0.000 0.431 28 L N 3.759 124.990 121.223 0.014 0.000 2.407 28 L HA 0.127 4.467 4.340 -0.000 0.000 0.282 28 L C 0.339 177.229 176.870 0.033 0.000 1.110 28 L CA 0.054 54.911 54.840 0.029 0.000 0.863 28 L CB -0.254 41.828 42.059 0.037 0.000 1.207 28 L HN 0.828 nan 8.230 nan 0.000 0.454 29 L N 4.896 126.146 121.223 0.045 0.000 2.068 29 L HA 0.160 4.500 4.340 -0.000 0.000 0.204 29 L C 0.921 177.810 176.870 0.033 0.000 1.076 29 L CA 0.710 55.571 54.840 0.035 0.000 0.753 29 L CB -0.407 41.673 42.059 0.036 0.000 0.910 29 L HN 0.772 nan 8.230 nan 0.000 0.439 30 R N -1.987 118.562 120.500 0.081 0.000 2.753 30 R HA 0.476 4.816 4.340 -0.000 0.000 0.272 30 R C -1.274 175.127 176.300 0.169 0.000 1.034 30 R CA -0.621 55.523 56.100 0.074 0.000 0.869 30 R CB 1.332 31.622 30.300 -0.018 0.000 1.264 30 R HN -0.216 nan 8.270 nan 0.000 0.481 31 T N 0.288 114.920 114.554 0.130 0.000 2.903 31 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 31 T C -1.403 173.377 174.700 0.135 0.000 1.093 31 T CA -0.073 62.121 62.100 0.157 0.000 1.002 31 T CB 1.632 70.568 68.868 0.114 0.000 1.127 31 T HN 0.909 nan 8.240 nan 0.000 0.488 32 S N 2.416 118.212 115.700 0.160 0.000 2.579 32 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 32 S C -1.319 173.356 174.600 0.126 0.000 1.141 32 S CA -0.907 57.368 58.200 0.126 0.000 0.843 32 S CB 2.068 65.342 63.200 0.123 0.000 1.122 32 S HN 0.886 nan 8.310 nan 0.000 0.468 33 E N 0.777 121.031 120.200 0.091 0.000 2.266 33 E HA 0.402 4.752 4.350 -0.000 0.000 0.268 33 E C -1.542 175.034 176.600 -0.040 0.000 0.879 33 E CA -0.678 55.785 56.400 0.106 0.000 0.762 33 E CB 1.370 31.203 29.700 0.221 0.000 1.199 33 E HN 0.616 nan 8.360 nan 0.000 0.422 34 N N 5.402 123.944 118.700 -0.264 0.000 2.696 34 N HA 0.236 4.976 4.740 -0.000 0.000 0.246 34 N C -2.207 173.060 175.510 -0.404 0.000 1.057 34 N CA -2.063 50.736 53.050 -0.418 0.000 0.867 34 N CB 1.496 39.443 38.487 -0.899 0.000 1.141 34 N HN 0.330 nan 8.380 nan 0.000 0.517 35 P HA -0.158 nan 4.420 nan 0.000 0.215 35 P C 1.154 178.324 177.300 -0.217 0.000 1.157 35 P CA 1.135 64.219 63.100 -0.026 0.000 0.868 35 P CB 0.598 32.372 31.700 0.122 0.000 0.788 36 E N -0.883 119.195 120.200 -0.205 0.000 2.048 36 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 36 E C 1.353 177.644 176.600 -0.515 0.000 1.021 36 E CA 1.429 57.623 56.400 -0.344 0.000 0.825 36 E CB -0.485 29.000 29.700 -0.358 0.000 0.756 36 E HN 0.283 nan 8.360 nan 0.000 0.454 37 Y N -0.159 120.014 120.300 -0.212 0.000 2.490 37 Y HA 0.215 4.765 4.550 -0.000 0.000 0.281 37 Y C 0.045 175.777 175.900 -0.280 0.000 1.174 37 Y CA 0.293 58.315 58.100 -0.130 0.000 1.295 37 Y CB 0.327 38.859 38.460 0.120 0.000 1.062 37 Y HN -0.068 nan 8.280 nan 0.000 0.522 38 K N 0.168 120.182 120.400 -0.643 0.000 3.239 38 K HA -0.245 4.075 4.320 -0.000 0.000 0.270 38 K C -1.269 174.469 176.600 -1.437 0.000 1.049 38 K CA 0.686 56.157 56.287 -1.361 0.000 0.769 38 K CB -2.398 29.751 32.500 -0.586 0.000 1.305 38 K HN 0.614 nan 8.250 nan 0.000 0.469 39 Y N -3.621 115.915 120.300 -1.272 0.000 2.609 39 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 39 Y C -0.737 175.101 175.900 -0.103 0.000 1.129 39 Y CA -1.159 56.567 58.100 -0.623 0.000 1.040 39 Y CB 1.659 39.947 38.460 -0.286 0.000 1.310 39 Y HN -0.080 nan 8.280 nan 0.000 0.460 40 S N 2.363 118.303 115.700 0.399 0.000 2.542 40 S HA 0.832 5.302 4.470 -0.000 0.000 0.293 40 S C -1.194 173.627 174.600 0.369 0.000 1.089 40 S CA -0.811 57.639 58.200 0.416 0.000 0.961 40 S CB 1.475 65.014 63.200 0.564 0.000 1.062 40 S HN 0.646 nan 8.310 nan 0.000 0.483 41 L N 1.434 122.812 121.223 0.259 0.000 2.371 41 L HA 0.970 5.310 4.340 -0.000 0.000 0.262 41 L C -0.554 176.388 176.870 0.120 0.000 1.006 41 L CA -0.893 54.039 54.840 0.154 0.000 0.818 41 L CB 1.977 44.139 42.059 0.172 0.000 1.354 41 L HN 0.746 nan 8.230 nan 0.000 0.415 42 A N 1.407 124.210 122.820 -0.028 0.000 2.437 42 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 42 A C -1.637 175.855 177.584 -0.153 0.000 1.038 42 A CA -0.316 51.737 52.037 0.028 0.000 0.708 42 A CB 0.869 19.890 19.000 0.034 0.000 1.251 42 A HN 0.413 nan 8.150 nan 0.000 0.409 43 F N 2.101 122.007 119.950 -0.073 0.000 2.411 43 F HA 0.533 5.060 4.527 0.000 0.000 0.352 43 F C 0.524 176.263 175.800 -0.101 0.000 1.123 43 F CA -0.605 57.324 58.000 -0.117 0.000 1.044 43 F CB 2.089 41.014 39.000 -0.126 0.000 1.135 43 F HN 0.507 nan 8.300 nan 0.000 0.461 44 V N 0.875 120.771 119.914 -0.030 0.000 2.628 44 V HA 1.097 5.217 4.120 -0.000 0.000 0.306 44 V C -0.254 175.768 176.094 -0.120 0.000 1.045 44 V CA -0.505 61.753 62.300 -0.070 0.000 0.905 44 V CB 1.223 32.985 31.823 -0.102 0.000 0.997 44 V HN 0.951 nan 8.190 nan 0.000 0.436 45 G N 1.874 110.582 108.800 -0.153 0.000 2.506 45 G HA2 0.408 4.368 3.960 -0.000 0.000 0.292 45 G HA3 0.408 4.368 3.960 -0.000 0.000 0.292 45 G C -1.069 173.682 174.900 -0.248 0.000 1.425 45 G CA -0.411 44.560 45.100 -0.215 0.000 0.788 45 G HN 0.651 nan 8.290 nan 0.000 0.490 46 Y N -0.026 120.297 120.300 0.039 0.000 2.517 46 Y HA 0.394 4.944 4.550 -0.000 0.000 0.281 46 Y C 1.795 177.709 175.900 0.024 0.000 1.125 46 Y CA 0.838 58.956 58.100 0.029 0.000 1.283 46 Y CB 0.863 39.338 38.460 0.025 0.000 1.042 46 Y HN 0.768 nan 8.280 nan 0.000 0.547 47 G N -0.833 108.051 108.800 0.139 0.000 2.749 47 G HA2 0.447 4.407 3.960 -0.000 0.000 0.300 47 G HA3 0.447 4.407 3.960 -0.000 0.000 0.300 47 G C -3.127 171.807 174.900 0.056 0.000 1.352 47 G CA -1.541 43.614 45.100 0.091 0.000 0.789 47 G HN -0.397 nan 8.290 nan 0.000 0.509 48 P HA 0.241 nan 4.420 nan 0.000 0.271 48 P C 0.485 177.800 177.300 0.024 0.000 1.216 48 P CA -0.018 63.096 63.100 0.023 0.000 0.771 48 P CB 1.372 33.081 31.700 0.015 0.000 0.864 49 E N 1.006 121.213 120.200 0.011 0.000 2.171 49 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 49 E C 1.612 178.222 176.600 0.017 0.000 0.997 49 E CA 2.020 58.431 56.400 0.018 0.000 0.810 49 E CB -0.360 29.327 29.700 -0.021 0.000 0.738 49 E HN 0.643 nan 8.360 nan 0.000 0.467 50 T N -1.418 113.139 114.554 0.004 0.000 2.881 50 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 50 T C 1.538 176.245 174.700 0.012 0.000 1.068 50 T CA 1.373 63.475 62.100 0.003 0.000 1.131 50 T CB -0.069 68.797 68.868 -0.003 0.000 0.871 50 T HN 0.190 nan 8.240 nan 0.000 0.479 51 E N 0.729 120.940 120.200 0.019 0.000 2.372 51 E HA 0.187 4.537 4.350 -0.000 0.000 0.201 51 E C 0.812 177.431 176.600 0.031 0.000 0.938 51 E CA 0.126 56.539 56.400 0.022 0.000 0.944 51 E CB 0.442 30.155 29.700 0.023 0.000 0.937 51 E HN 0.840 nan 8.360 nan 0.000 0.495 52 E N 0.010 120.235 120.200 0.042 0.000 2.458 52 E HA 0.664 5.014 4.350 -0.000 0.000 0.278 52 E C -1.179 175.459 176.600 0.064 0.000 1.004 52 E CA -1.208 55.224 56.400 0.053 0.000 0.823 52 E CB 1.152 30.893 29.700 0.068 0.000 1.396 52 E HN -0.044 nan 8.360 nan 0.000 0.463 53 A N 0.702 123.563 122.820 0.068 0.000 2.388 53 A HA 0.533 4.852 4.320 -0.000 0.000 0.257 53 A C 0.364 178.004 177.584 0.093 0.000 1.095 53 A CA -0.043 52.041 52.037 0.078 0.000 0.791 53 A CB 0.288 19.325 19.000 0.061 0.000 1.029 53 A HN 0.748 nan 8.150 nan 0.000 0.489 54 V N 0.327 120.312 119.914 0.119 0.000 3.105 54 V HA 0.771 4.891 4.120 -0.000 0.000 0.311 54 V C -0.349 175.778 176.094 0.056 0.000 1.282 54 V CA -1.024 61.326 62.300 0.082 0.000 1.065 54 V CB 1.396 33.285 31.823 0.110 0.000 1.136 54 V HN 0.704 nan 8.190 nan 0.000 0.469 55 I N 0.990 121.523 120.570 -0.062 0.000 2.441 55 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 55 I C -0.410 175.510 176.117 -0.328 0.000 0.994 55 I CA -0.258 60.926 61.300 -0.193 0.000 1.144 55 I CB 1.843 39.626 38.000 -0.361 0.000 1.314 55 I HN 0.882 nan 8.210 nan 0.000 0.445 56 E N 7.449 127.370 120.200 -0.465 0.000 2.129 56 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 56 E C -1.603 174.648 176.600 -0.581 0.000 0.900 56 E CA -0.622 55.248 56.400 -0.882 0.000 0.755 56 E CB 1.127 30.132 29.700 -1.159 0.000 1.117 56 E HN 0.493 nan 8.360 nan 0.000 0.410 57 L N 3.633 124.554 121.223 -0.503 0.000 2.295 57 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 57 L C -0.123 176.628 176.870 -0.198 0.000 1.035 57 L CA -0.664 54.008 54.840 -0.280 0.000 0.806 57 L CB 1.833 43.800 42.059 -0.152 0.000 1.214 57 L HN 0.469 nan 8.230 nan 0.000 0.426 58 T N 1.350 115.830 114.554 -0.123 0.000 2.824 58 T HA 0.411 4.761 4.350 -0.000 0.000 0.282 58 T C -1.342 173.431 174.700 0.122 0.000 0.993 58 T CA -0.436 61.644 62.100 -0.035 0.000 0.967 58 T CB 1.246 70.009 68.868 -0.175 0.000 0.960 58 T HN 0.372 nan 8.240 nan 0.000 0.441 59 Y N 3.369 123.747 120.300 0.130 0.000 2.326 59 Y HA 0.419 4.968 4.550 -0.000 0.000 0.329 59 Y C -0.654 175.427 175.900 0.300 0.000 0.973 59 Y CA -1.031 57.203 58.100 0.223 0.000 1.162 59 Y CB 0.959 39.560 38.460 0.235 0.000 1.147 59 Y HN 0.501 nan 8.280 nan 0.000 0.456 60 N N 6.585 125.076 118.700 -0.349 0.000 2.414 60 N HA 0.043 4.783 4.740 -0.000 0.000 0.256 60 N C -0.960 174.186 175.510 -0.607 0.000 1.029 60 N CA -0.282 52.582 53.050 -0.310 0.000 0.948 60 N CB 0.667 39.100 38.487 -0.090 0.000 1.102 60 N HN 0.561 nan 8.380 nan 0.000 0.496 61 W N 1.214 122.233 121.300 -0.468 0.000 2.435 61 W HA 0.056 4.716 4.660 -0.000 0.000 0.337 61 W C 1.478 177.890 176.519 -0.177 0.000 1.300 61 W CA -0.033 57.150 57.345 -0.270 0.000 1.298 61 W CB -0.988 28.480 29.460 0.013 0.000 1.217 61 W HN 0.819 nan 8.180 nan 0.000 0.565 62 G N 0.803 109.709 108.800 0.177 0.000 2.179 62 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 62 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 62 G C -0.421 174.500 174.900 0.034 0.000 0.977 62 G CA 0.003 45.179 45.100 0.127 0.000 0.641 62 G HN 0.498 nan 8.290 nan 0.000 0.533 63 V N 2.283 122.162 119.914 -0.059 0.000 2.334 63 V HA 0.464 4.584 4.120 -0.000 0.000 0.281 63 V C 0.622 176.723 176.094 0.012 0.000 1.016 63 V CA 0.035 62.261 62.300 -0.123 0.000 0.832 63 V CB 1.603 33.281 31.823 -0.241 0.000 0.999 63 V HN 0.440 nan 8.190 nan 0.000 0.439 64 D N 2.843 123.246 120.400 0.005 0.000 2.398 64 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 64 D C 0.342 176.652 176.300 0.016 0.000 1.094 64 D CA -0.224 53.837 54.000 0.103 0.000 0.839 64 D CB 1.253 42.117 40.800 0.107 0.000 0.963 64 D HN 0.452 nan 8.370 nan 0.000 0.506 65 K N -0.369 119.925 120.400 -0.177 0.000 2.523 65 K HA 0.450 4.769 4.320 -0.000 0.000 0.257 65 K C -2.120 174.220 176.600 -0.433 0.000 0.932 65 K CA -0.563 55.628 56.287 -0.160 0.000 0.812 65 K CB 1.890 34.334 32.500 -0.093 0.000 1.326 65 K HN -0.195 nan 8.250 nan 0.000 0.433 66 Y N 0.406 120.691 120.300 -0.026 0.000 2.693 66 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 66 Y C -0.429 175.449 175.900 -0.035 0.000 1.092 66 Y CA -0.806 57.278 58.100 -0.027 0.000 1.131 66 Y CB 2.027 40.474 38.460 -0.021 0.000 1.318 66 Y HN 0.458 nan 8.280 nan 0.000 0.510 67 E N 1.421 121.719 120.200 0.164 0.000 2.092 67 E HA 0.172 4.522 4.350 -0.000 0.000 0.271 67 E C 0.132 176.784 176.600 0.086 0.000 0.919 67 E CA -0.313 56.137 56.400 0.083 0.000 0.760 67 E CB 1.666 31.401 29.700 0.057 0.000 1.106 67 E HN 0.507 nan 8.360 nan 0.000 0.408 68 L N 3.953 125.209 121.223 0.056 0.000 2.083 68 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 68 L C 0.920 177.853 176.870 0.106 0.000 1.083 68 L CA 2.418 57.299 54.840 0.069 0.000 0.752 68 L CB -0.642 41.439 42.059 0.036 0.000 0.899 68 L HN 0.806 nan 8.230 nan 0.000 0.433 69 G N -1.658 107.188 108.800 0.077 0.000 2.750 69 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.228 69 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.228 69 G C 0.444 175.393 174.900 0.083 0.000 1.367 69 G CA 0.398 45.543 45.100 0.075 0.000 0.871 69 G HN 0.797 nan 8.290 nan 0.000 0.560 70 T N -3.408 111.188 114.554 0.069 0.000 3.040 70 T HA 0.663 5.013 4.350 -0.000 0.000 0.266 70 T C 1.999 176.734 174.700 0.059 0.000 1.005 70 T CA 1.248 63.383 62.100 0.058 0.000 0.906 70 T CB 0.630 69.519 68.868 0.035 0.000 1.082 70 T HN 1.901 nan 8.240 nan 0.000 0.531 71 A N 0.921 123.790 122.820 0.081 0.000 1.871 71 A HA 0.296 4.616 4.320 -0.000 0.000 0.211 71 A C 0.763 178.404 177.584 0.095 0.000 1.207 71 A CA 0.064 52.145 52.037 0.074 0.000 0.620 71 A CB -0.843 18.202 19.000 0.074 0.000 0.860 71 A HN 0.610 nan 8.150 nan 0.000 0.450 72 Y N 1.338 121.658 120.300 0.033 0.000 2.717 72 Y HA 0.339 4.890 4.550 0.001 0.000 0.330 72 Y C 1.289 177.217 175.900 0.047 0.000 1.217 72 Y CA -0.093 58.029 58.100 0.035 0.000 1.506 72 Y CB 0.547 39.050 38.460 0.072 0.000 1.268 72 Y HN 0.123 nan 8.280 nan 0.000 0.561 73 G N 4.455 112.748 108.800 -0.845 0.000 2.682 73 G HA2 0.158 4.118 3.960 -0.000 0.000 0.221 73 G HA3 0.158 4.118 3.960 -0.000 0.000 0.221 73 G C -0.196 174.247 174.900 -0.763 0.000 1.386 73 G CA 0.829 45.540 45.100 -0.647 0.000 0.909 73 G HN 0.890 nan 8.290 nan 0.000 0.558 74 H N -2.136 116.446 119.070 -0.813 0.000 2.838 74 H HA 0.394 4.950 4.556 -0.000 0.000 0.269 74 H C -1.892 173.403 175.328 -0.056 0.000 1.463 74 H CA -0.956 54.900 56.048 -0.320 0.000 1.141 74 H CB 0.506 30.294 29.762 0.042 0.000 1.821 74 H HN 0.218 nan 8.280 nan 0.000 0.544 75 I N 1.099 121.888 120.570 0.364 0.000 2.465 75 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 75 I C -0.156 176.138 176.117 0.294 0.000 1.014 75 I CA -0.793 60.678 61.300 0.284 0.000 1.093 75 I CB 1.733 39.877 38.000 0.241 0.000 1.267 75 I HN 0.731 nan 8.210 nan 0.000 0.431 76 A N 7.849 130.808 122.820 0.231 0.000 2.292 76 A HA 0.835 5.155 4.320 -0.000 0.000 0.319 76 A C -0.851 176.790 177.584 0.094 0.000 1.206 76 A CA -0.417 51.688 52.037 0.113 0.000 0.835 76 A CB 0.726 19.780 19.000 0.090 0.000 1.164 76 A HN 0.672 nan 8.150 nan 0.000 0.505 77 L N 1.943 123.205 121.223 0.066 0.000 2.354 77 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 77 L C 0.690 177.563 176.870 0.004 0.000 1.005 77 L CA -0.757 54.140 54.840 0.095 0.000 0.819 77 L CB 2.300 44.468 42.059 0.182 0.000 1.311 77 L HN 0.835 nan 8.230 nan 0.000 0.423 78 S N 1.549 117.228 115.700 -0.036 0.000 2.548 78 S HA 0.503 4.972 4.470 -0.000 0.000 0.277 78 S C -0.546 173.977 174.600 -0.129 0.000 1.315 78 S CA -0.595 57.553 58.200 -0.086 0.000 1.050 78 S CB 1.726 64.862 63.200 -0.106 0.000 0.918 78 S HN 0.401 nan 8.310 nan 0.000 0.497 79 V N 2.402 122.255 119.914 -0.103 0.000 2.680 79 V HA 0.356 4.476 4.120 -0.000 0.000 0.309 79 V C 0.042 176.081 176.094 -0.091 0.000 1.052 79 V CA -0.687 61.554 62.300 -0.100 0.000 0.908 79 V CB 1.939 33.722 31.823 -0.067 0.000 1.001 79 V HN 1.056 nan 8.190 nan 0.000 0.431 80 D N 3.089 123.434 120.400 -0.092 0.000 2.097 80 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 80 D C 0.532 176.803 176.300 -0.050 0.000 0.984 80 D CA 1.523 55.480 54.000 -0.071 0.000 0.826 80 D CB 0.170 40.931 40.800 -0.066 0.000 0.973 80 D HN 0.533 nan 8.370 nan 0.000 0.460 81 N N -0.559 118.115 118.700 -0.043 0.000 2.607 81 N HA 0.265 5.005 4.740 -0.000 0.000 0.271 81 N C 0.174 175.666 175.510 -0.030 0.000 1.142 81 N CA -0.174 52.857 53.050 -0.032 0.000 0.810 81 N CB 1.443 39.915 38.487 -0.025 0.000 1.306 81 N HN -0.132 nan 8.380 nan 0.000 0.536 82 A N 3.131 125.933 122.820 -0.031 0.000 1.883 82 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 82 A C 2.120 179.695 177.584 -0.015 0.000 1.186 82 A CA 2.157 54.177 52.037 -0.028 0.000 0.624 82 A CB -0.789 18.192 19.000 -0.032 0.000 0.822 82 A HN 0.693 nan 8.150 nan 0.000 0.444 83 A N -0.674 122.139 122.820 -0.011 0.000 1.873 83 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 83 A C 2.098 179.680 177.584 -0.003 0.000 1.193 83 A CA 2.079 54.114 52.037 -0.004 0.000 0.629 83 A CB -0.601 18.397 19.000 -0.004 0.000 0.826 83 A HN 0.489 nan 8.150 nan 0.000 0.447 84 E N 0.015 120.210 120.200 -0.009 0.000 2.058 84 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 84 E C 2.330 178.924 176.600 -0.011 0.000 0.997 84 E CA 1.417 57.811 56.400 -0.009 0.000 0.801 84 E CB -0.514 29.178 29.700 -0.013 0.000 0.746 84 E HN 0.476 nan 8.360 nan 0.000 0.450 85 A N 0.525 123.334 122.820 -0.017 0.000 1.908 85 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 85 A C 2.741 180.321 177.584 -0.007 0.000 1.181 85 A CA 1.684 53.707 52.037 -0.023 0.000 0.627 85 A CB -1.107 17.875 19.000 -0.030 0.000 0.818 85 A HN 0.452 nan 8.150 nan 0.000 0.445 86 C N -0.773 118.531 119.300 0.006 0.000 2.413 86 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 86 C C 2.767 177.773 174.990 0.026 0.000 1.248 86 C CA 1.226 60.259 59.018 0.025 0.000 1.742 86 C CB -1.064 26.691 27.740 0.025 0.000 2.017 86 C HN 0.600 nan 8.230 nan 0.000 0.481 87 E N 0.843 121.052 120.200 0.015 0.000 2.031 87 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 87 E C 2.112 178.722 176.600 0.016 0.000 0.994 87 E CA 1.093 57.502 56.400 0.015 0.000 0.800 87 E CB -0.523 29.182 29.700 0.008 0.000 0.752 87 E HN 0.618 nan 8.360 nan 0.000 0.447 88 K N 0.422 120.824 120.400 0.005 0.000 2.032 88 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 88 K C 2.316 178.927 176.600 0.018 0.000 1.048 88 K CA 1.149 57.434 56.287 -0.002 0.000 0.927 88 K CB -0.222 32.260 32.500 -0.030 0.000 0.712 88 K HN 0.026 nan 8.250 nan 0.000 0.441 89 I N 0.492 121.081 120.570 0.032 0.000 2.264 89 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 89 I C 2.676 178.862 176.117 0.116 0.000 1.111 89 I CA 1.135 62.503 61.300 0.114 0.000 1.382 89 I CB -0.243 37.843 38.000 0.142 0.000 1.060 89 I HN 0.211 nan 8.210 nan 0.000 0.418 90 R N 1.262 121.804 120.500 0.070 0.000 2.070 90 R HA -0.226 4.114 4.340 -0.000 0.000 0.232 90 R C 2.295 178.623 176.300 0.047 0.000 1.138 90 R CA 1.955 58.088 56.100 0.055 0.000 0.936 90 R CB -0.326 29.997 30.300 0.039 0.000 0.839 90 R HN 0.508 nan 8.270 nan 0.000 0.429 91 Q N -0.537 119.285 119.800 0.038 0.000 2.482 91 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 91 Q C 0.037 176.059 176.000 0.037 0.000 0.961 91 Q CA 0.834 56.656 55.803 0.031 0.000 0.945 91 Q CB 0.197 28.947 28.738 0.021 0.000 1.012 91 Q HN 0.339 nan 8.270 nan 0.000 0.515 92 N N -0.109 118.625 118.700 0.057 0.000 2.234 92 N HA 0.152 4.891 4.740 -0.000 0.000 0.227 92 N C 0.476 176.039 175.510 0.090 0.000 1.151 92 N CA 0.762 53.855 53.050 0.071 0.000 0.865 92 N CB 1.575 40.105 38.487 0.071 0.000 1.066 92 N HN 0.505 nan 8.380 nan 0.000 0.515 93 G N 0.396 109.235 108.800 0.065 0.000 3.047 93 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.203 93 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.203 93 G C 0.567 175.483 174.900 0.027 0.000 1.444 93 G CA -0.276 44.848 45.100 0.040 0.000 1.020 93 G HN 0.520 nan 8.290 nan 0.000 0.563 94 G N 1.109 109.935 108.800 0.043 0.000 2.818 94 G HA2 0.320 4.280 3.960 -0.000 0.000 0.235 94 G HA3 0.320 4.280 3.960 -0.000 0.000 0.235 94 G C 0.024 174.944 174.900 0.033 0.000 1.244 94 G CA 0.646 45.746 45.100 -0.001 0.000 0.853 94 G HN 0.769 nan 8.290 nan 0.000 0.596 95 N N -1.228 117.483 118.700 0.018 0.000 2.430 95 N HA 0.375 5.115 4.740 -0.000 0.000 0.298 95 N C -0.975 174.574 175.510 0.064 0.000 1.130 95 N CA -0.550 52.520 53.050 0.035 0.000 0.894 95 N CB 2.411 40.909 38.487 0.018 0.000 1.209 95 N HN 0.167 nan 8.380 nan 0.000 0.503 96 V N 1.480 121.431 119.914 0.062 0.000 2.313 96 V HA 0.134 4.254 4.120 -0.000 0.000 0.278 96 V C 1.346 177.483 176.094 0.072 0.000 1.017 96 V CA -0.420 61.926 62.300 0.076 0.000 0.823 96 V CB 0.695 32.556 31.823 0.064 0.000 1.010 96 V HN 0.869 nan 8.190 nan 0.000 0.443 97 T N 1.219 115.830 114.554 0.096 0.000 3.081 97 T HA 0.140 4.490 4.350 -0.000 0.000 0.255 97 T C 0.820 175.566 174.700 0.076 0.000 1.113 97 T CA 0.242 62.386 62.100 0.073 0.000 1.082 97 T CB 0.289 69.197 68.868 0.068 0.000 0.939 97 T HN 0.402 nan 8.240 nan 0.000 0.506 98 R N 1.424 122.001 120.500 0.127 0.000 2.695 98 R HA 0.171 4.511 4.340 -0.000 0.000 0.288 98 R C -1.266 175.100 176.300 0.111 0.000 1.344 98 R CA -0.315 55.863 56.100 0.131 0.000 1.005 98 R CB 1.182 31.620 30.300 0.230 0.000 1.233 98 R HN 0.198 nan 8.270 nan 0.000 0.442 99 E N 1.697 121.938 120.200 0.070 0.000 2.437 99 E HA 0.018 4.368 4.350 -0.000 0.000 0.263 99 E C -0.032 176.596 176.600 0.046 0.000 1.030 99 E CA 0.233 56.663 56.400 0.050 0.000 0.934 99 E CB 0.644 30.364 29.700 0.035 0.000 0.943 99 E HN 0.603 nan 8.360 nan 0.000 0.444 100 A N 1.846 124.684 122.820 0.030 0.000 2.546 100 A HA 0.443 4.763 4.320 -0.000 0.000 0.243 100 A C 0.665 178.260 177.584 0.018 0.000 1.063 100 A CA 0.922 52.970 52.037 0.017 0.000 0.757 100 A CB 0.091 19.095 19.000 0.005 0.000 0.991 100 A HN 0.591 nan 8.150 nan 0.000 0.503 101 G N 1.963 110.773 108.800 0.017 0.000 2.368 101 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 101 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 101 G C -3.570 171.340 174.900 0.016 0.000 1.467 101 G CA -0.765 44.345 45.100 0.017 0.000 0.804 101 G HN 0.504 nan 8.290 nan 0.000 0.535 102 P HA 0.336 nan 4.420 nan 0.000 0.271 102 P C 0.381 177.694 177.300 0.022 0.000 1.218 102 P CA -0.279 62.829 63.100 0.013 0.000 0.780 102 P CB 1.454 33.160 31.700 0.010 0.000 0.901 103 V N 3.297 123.225 119.914 0.023 0.000 2.715 103 V HA 0.047 4.167 4.120 -0.000 0.000 0.299 103 V C 0.755 176.867 176.094 0.030 0.000 1.054 103 V CA -0.431 61.891 62.300 0.035 0.000 1.077 103 V CB 0.061 31.906 31.823 0.037 0.000 0.972 103 V HN 0.490 nan 8.190 nan 0.000 0.484 104 K N 5.010 125.431 120.400 0.033 0.000 2.504 104 K HA 0.192 4.512 4.320 -0.000 0.000 0.278 104 K C 1.014 177.626 176.600 0.021 0.000 1.025 104 K CA 1.108 57.410 56.287 0.024 0.000 1.093 104 K CB -0.242 32.272 32.500 0.024 0.000 0.873 104 K HN 1.405 nan 8.250 nan 0.000 0.483 105 G N 2.332 111.141 108.800 0.016 0.000 2.179 105 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 105 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 105 G C 0.226 175.133 174.900 0.013 0.000 1.010 105 G CA 0.190 45.298 45.100 0.013 0.000 0.736 105 G HN 1.024 nan 8.290 nan 0.000 0.513 106 G N -2.527 106.281 108.800 0.013 0.000 2.870 106 G HA2 0.814 4.774 3.960 -0.000 0.000 0.299 106 G HA3 0.814 4.774 3.960 -0.000 0.000 0.299 106 G C 0.600 175.505 174.900 0.009 0.000 1.324 106 G CA 0.943 46.049 45.100 0.011 0.000 0.808 106 G HN 1.144 nan 8.290 nan 0.000 0.535 107 T N -3.724 110.834 114.554 0.006 0.000 2.964 107 T HA 0.190 4.539 4.350 -0.000 0.000 0.250 107 T C 0.862 175.563 174.700 0.001 0.000 0.982 107 T CA 0.736 62.839 62.100 0.004 0.000 0.959 107 T CB -0.065 68.803 68.868 0.002 0.000 1.141 107 T HN 0.470 nan 8.240 nan 0.000 0.494 108 T N 3.734 118.288 114.554 0.000 0.000 2.831 108 T HA 0.316 4.666 4.350 -0.000 0.000 0.291 108 T C 0.177 174.873 174.700 -0.006 0.000 0.981 108 T CA -0.137 61.960 62.100 -0.005 0.000 1.174 108 T CB 0.450 69.314 68.868 -0.007 0.000 0.929 108 T HN 0.176 nan 8.240 nan 0.000 0.532 109 V N 6.350 126.257 119.914 -0.012 0.000 2.521 109 V HA 0.358 4.478 4.120 -0.000 0.000 0.286 109 V C 0.465 176.542 176.094 -0.028 0.000 1.034 109 V CA -0.027 62.265 62.300 -0.013 0.000 1.045 109 V CB -0.334 31.481 31.823 -0.014 0.000 0.974 109 V HN 0.789 nan 8.190 nan 0.000 0.480 110 I N 2.655 123.210 120.570 -0.025 0.000 2.994 110 I HA 1.038 5.207 4.170 -0.000 0.000 0.306 110 I C -0.514 175.578 176.117 -0.042 0.000 1.195 110 I CA -0.767 60.495 61.300 -0.064 0.000 1.001 110 I CB 2.359 40.314 38.000 -0.075 0.000 1.244 110 I HN 0.617 nan 8.210 nan 0.000 0.437 111 A N 2.769 125.524 122.820 -0.108 0.000 2.593 111 A HA 0.894 5.214 4.320 -0.000 0.000 0.290 111 A C -1.963 175.518 177.584 -0.171 0.000 1.126 111 A CA -0.529 51.489 52.037 -0.031 0.000 0.695 111 A CB 1.449 20.449 19.000 -0.000 0.000 1.290 111 A HN 0.639 nan 8.150 nan 0.000 0.414 112 F N 0.001 119.943 119.950 -0.013 0.000 2.529 112 F HA 0.592 5.120 4.527 0.001 0.000 0.320 112 F C 0.318 176.128 175.800 0.018 0.000 1.118 112 F CA -0.271 57.718 58.000 -0.018 0.000 0.915 112 F CB 2.522 41.494 39.000 -0.046 0.000 1.161 112 F HN 0.673 nan 8.300 nan 0.000 0.445 113 V N -0.433 119.602 119.914 0.201 0.000 3.156 113 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 113 V C -1.159 175.043 176.094 0.179 0.000 1.208 113 V CA -0.815 61.588 62.300 0.172 0.000 1.063 113 V CB 2.241 34.165 31.823 0.168 0.000 1.098 113 V HN 0.712 nan 8.190 nan 0.000 0.452 114 E N 1.269 121.541 120.200 0.121 0.000 2.248 114 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 114 E C -1.545 174.983 176.600 -0.121 0.000 0.877 114 E CA -0.692 55.744 56.400 0.061 0.000 0.759 114 E CB 2.111 31.827 29.700 0.026 0.000 1.182 114 E HN 0.999 nan 8.360 nan 0.000 0.418 115 D N 2.433 122.720 120.400 -0.189 0.000 2.414 115 D HA 0.091 4.731 4.640 -0.000 0.000 0.251 115 D C -1.746 174.223 176.300 -0.552 0.000 1.252 115 D CA -1.722 51.833 54.000 -0.741 0.000 0.999 115 D CB 0.298 40.901 40.800 -0.329 0.000 1.093 115 D HN 0.046 nan 8.370 nan 0.000 0.515 116 P HA -0.080 nan 4.420 nan 0.000 0.219 116 P C 0.233 177.443 177.300 -0.150 0.000 1.146 116 P CA 1.225 64.140 63.100 -0.307 0.000 0.808 116 P CB 0.114 31.680 31.700 -0.223 0.000 0.779 117 D N -2.143 118.190 120.400 -0.111 0.000 2.340 117 D HA 0.144 4.784 4.640 -0.000 0.000 0.217 117 D C 1.277 177.439 176.300 -0.231 0.000 1.081 117 D CA 0.637 54.557 54.000 -0.133 0.000 0.842 117 D CB 0.220 40.950 40.800 -0.116 0.000 0.934 117 D HN 0.151 nan 8.370 nan 0.000 0.511 118 G N 1.157 109.864 108.800 -0.156 0.000 2.157 118 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 118 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 118 G C 0.083 174.965 174.900 -0.030 0.000 0.979 118 G CA -0.383 44.654 45.100 -0.105 0.000 0.650 118 G HN 0.365 nan 8.290 nan 0.000 0.529 119 Y N 0.946 121.301 120.300 0.092 0.000 2.511 119 Y HA 0.303 4.853 4.550 -0.001 0.000 0.332 119 Y C 1.182 177.207 175.900 0.208 0.000 1.177 119 Y CA 0.443 58.661 58.100 0.196 0.000 1.422 119 Y CB 0.636 39.239 38.460 0.238 0.000 1.271 119 Y HN 0.125 nan 8.280 nan 0.000 0.550 120 K N 4.396 125.064 120.400 0.446 0.000 2.276 120 K HA 0.436 4.756 4.320 -0.000 0.000 0.283 120 K C -1.350 175.475 176.600 0.374 0.000 1.044 120 K CA -0.203 56.294 56.287 0.349 0.000 0.944 120 K CB 0.327 33.010 32.500 0.305 0.000 1.012 120 K HN 0.622 nan 8.250 nan 0.000 0.472 121 I N 3.463 124.209 120.570 0.293 0.000 2.466 121 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 121 I C -0.407 175.693 176.117 -0.028 0.000 1.026 121 I CA -0.646 60.778 61.300 0.207 0.000 1.078 121 I CB 1.929 40.084 38.000 0.259 0.000 1.249 121 I HN 0.646 nan 8.210 nan 0.000 0.429 122 E N 7.474 127.525 120.200 -0.249 0.000 2.174 122 E HA 0.512 4.861 4.350 -0.000 0.000 0.282 122 E C -1.541 174.835 176.600 -0.373 0.000 0.992 122 E CA -0.602 55.344 56.400 -0.756 0.000 0.803 122 E CB 1.090 30.182 29.700 -1.013 0.000 1.090 122 E HN 0.520 nan 8.360 nan 0.000 0.396 123 L N 6.233 127.240 121.223 -0.360 0.000 2.305 123 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 123 L C -0.302 176.463 176.870 -0.176 0.000 1.013 123 L CA -0.667 54.067 54.840 -0.176 0.000 0.819 123 L CB 1.235 43.234 42.059 -0.100 0.000 1.227 123 L HN 0.498 nan 8.230 nan 0.000 0.417 124 I N 2.580 123.077 120.570 -0.122 0.000 2.389 124 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 124 I C -0.046 176.029 176.117 -0.070 0.000 0.999 124 I CA -0.436 60.807 61.300 -0.095 0.000 1.129 124 I CB 2.182 40.135 38.000 -0.078 0.000 1.288 124 I HN 0.679 nan 8.210 nan 0.000 0.444 125 E N 6.717 126.882 120.200 -0.058 0.000 1.936 125 E HA 0.180 4.530 4.350 -0.000 0.000 0.267 125 E C -0.369 176.207 176.600 -0.040 0.000 1.076 125 E CA -0.209 56.162 56.400 -0.049 0.000 0.870 125 E CB 0.598 30.275 29.700 -0.039 0.000 1.093 125 E HN 0.527 nan 8.360 nan 0.000 0.411 135 N N 0.000 118.698 118.700 -0.003 0.000 1.763 135 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 135 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 135 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667