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 2aan_1_A DATA FIRST_RESID 17 DATA SEQUENCE GPVTIEIGSK GEELAFDKTE LTVSAGQTVT IRFKNNSAVQ QHNWILVKGG DATA SEQUENCE EAEAANIANA GLSAGPAANY LPADKSNIIA ESPLANGNET VEVTFTAPAA DATA SEQUENCE GTYLYICTVP GHYPLMQGKL VVN 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 17 G C 0.000 174.866 174.900 -0.057 0.000 0.946 17 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 18 P HA 0.408 nan 4.420 nan 0.000 0.268 18 P C -0.008 177.245 177.300 -0.079 0.000 1.204 18 P CA -0.178 62.874 63.100 -0.079 0.000 0.768 18 P CB 1.245 32.904 31.700 -0.070 0.000 0.842 19 V N -0.056 119.796 119.914 -0.102 0.000 2.962 19 V HA 0.704 4.824 4.120 -0.001 0.000 0.313 19 V C -0.433 175.592 176.094 -0.116 0.000 1.099 19 V CA -0.598 61.645 62.300 -0.095 0.000 0.971 19 V CB 2.121 33.891 31.823 -0.088 0.000 1.028 19 V HN 0.367 nan 8.190 nan 0.000 0.430 20 T N 4.042 118.539 114.554 -0.096 0.000 2.829 20 T HA 0.709 5.059 4.350 -0.001 0.000 0.282 20 T C -0.307 174.328 174.700 -0.107 0.000 0.990 20 T CA -0.074 61.962 62.100 -0.106 0.000 1.028 20 T CB 1.018 69.838 68.868 -0.080 0.000 0.951 20 T HN 0.635 nan 8.240 nan 0.000 0.460 21 I N 3.208 123.694 120.570 -0.140 0.000 2.362 21 I HA 0.273 4.442 4.170 -0.001 0.000 0.289 21 I C 0.235 176.267 176.117 -0.141 0.000 0.994 21 I CA -0.875 60.345 61.300 -0.134 0.000 1.158 21 I CB 1.373 39.276 38.000 -0.162 0.000 1.315 21 I HN 0.444 nan 8.210 nan 0.000 0.451 22 E N 7.255 127.403 120.200 -0.088 0.000 2.259 22 E HA 0.524 4.873 4.350 -0.001 0.000 0.281 22 E C -0.667 175.906 176.600 -0.045 0.000 1.027 22 E CA -0.272 56.093 56.400 -0.059 0.000 0.838 22 E CB 2.716 32.398 29.700 -0.029 0.000 1.066 22 E HN 0.512 nan 8.360 nan 0.000 0.401 23 I N 0.190 120.757 120.570 -0.005 0.000 3.006 23 I HA 0.633 4.803 4.170 -0.001 0.000 0.306 23 I C -0.795 175.476 176.117 0.256 0.000 1.250 23 I CA -0.496 60.858 61.300 0.090 0.000 0.996 23 I CB 2.263 40.239 38.000 -0.040 0.000 1.261 23 I HN 0.579 nan 8.210 nan 0.000 0.442 24 G N 2.142 111.132 108.800 0.317 0.000 2.788 24 G HA2 0.517 4.476 3.960 -0.001 0.000 0.293 24 G HA3 0.517 4.476 3.960 -0.001 0.000 0.293 24 G C -1.272 173.836 174.900 0.347 0.000 1.392 24 G CA -0.253 44.980 45.100 0.221 0.000 0.810 24 G HN 0.756 nan 8.290 nan 0.000 0.508 25 S N -0.810 114.934 115.700 0.074 0.000 2.592 25 S HA 0.326 4.795 4.470 -0.001 0.000 0.271 25 S C 0.273 174.879 174.600 0.009 0.000 1.326 25 S CA -0.402 57.773 58.200 -0.042 0.000 1.024 25 S CB 1.422 64.479 63.200 -0.238 0.000 0.921 25 S HN 0.630 nan 8.310 nan 0.000 0.527 26 K N 2.220 122.619 120.400 -0.003 0.000 2.155 26 K HA 0.328 4.647 4.320 -0.001 0.000 0.240 26 K C 1.295 177.896 176.600 0.001 0.000 1.193 26 K CA 0.480 56.778 56.287 0.019 0.000 1.104 26 K CB -1.208 31.308 32.500 0.026 0.000 1.558 26 K HN 1.026 nan 8.250 nan 0.000 0.313 27 G N 2.916 111.720 108.800 0.005 0.000 2.629 27 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.313 27 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.313 27 G C 0.450 175.362 174.900 0.020 0.000 1.217 27 G CA 0.268 45.373 45.100 0.009 0.000 0.994 27 G HN 0.656 nan 8.290 nan 0.000 0.549 28 E N 2.025 122.234 120.200 0.016 0.000 2.479 28 E HA 0.139 4.488 4.350 -0.001 0.000 0.193 28 E C 0.917 177.519 176.600 0.004 0.000 1.049 28 E CA 0.272 56.685 56.400 0.022 0.000 0.870 28 E CB 0.170 29.876 29.700 0.010 0.000 0.944 28 E HN 0.563 nan 8.360 nan 0.000 0.492 29 E N 0.503 120.694 120.200 -0.015 0.000 2.345 29 E HA 0.125 4.475 4.350 -0.001 0.000 0.259 29 E C 0.076 176.621 176.600 -0.092 0.000 1.117 29 E CA -0.644 55.727 56.400 -0.048 0.000 0.913 29 E CB 0.953 30.629 29.700 -0.039 0.000 1.057 29 E HN -0.065 nan 8.360 nan 0.000 0.432 30 L N 1.559 122.699 121.223 -0.137 0.000 2.423 30 L HA 0.324 4.663 4.340 -0.001 0.000 0.249 30 L C -0.180 176.582 176.870 -0.179 0.000 1.276 30 L CA 0.029 54.738 54.840 -0.219 0.000 1.199 30 L CB -0.955 40.953 42.059 -0.252 0.000 1.407 30 L HN 0.471 nan 8.230 nan 0.000 0.410 31 A N 1.011 123.701 122.820 -0.216 0.000 2.594 31 A HA 0.667 4.986 4.320 -0.001 0.000 0.296 31 A C -1.027 176.446 177.584 -0.184 0.000 1.061 31 A CA -0.626 51.328 52.037 -0.139 0.000 0.689 31 A CB 0.545 19.528 19.000 -0.028 0.000 1.280 31 A HN 0.107 nan 8.150 nan 0.000 0.406 32 F N 1.279 121.294 119.950 0.108 0.000 2.418 32 F HA 0.273 4.799 4.527 -0.002 0.000 0.341 32 F C 1.639 177.523 175.800 0.140 0.000 1.120 32 F CA 0.421 58.528 58.000 0.179 0.000 1.232 32 F CB 1.052 40.242 39.000 0.318 0.000 1.175 32 F HN 0.777 nan 8.300 nan 0.000 0.569 33 D N -0.013 120.585 120.400 0.330 0.000 2.363 33 D HA -0.047 4.592 4.640 -0.001 0.000 0.226 33 D C -0.344 176.074 176.300 0.197 0.000 1.020 33 D CA 0.618 54.740 54.000 0.202 0.000 0.892 33 D CB -0.203 40.679 40.800 0.138 0.000 0.900 33 D HN 0.398 nan 8.370 nan 0.000 0.531 34 K N -0.694 119.865 120.400 0.265 0.000 2.443 34 K HA 0.330 4.649 4.320 -0.001 0.000 0.252 34 K C 0.040 176.836 176.600 0.326 0.000 0.933 34 K CA -0.346 56.078 56.287 0.229 0.000 0.792 34 K CB 2.016 34.620 32.500 0.173 0.000 1.185 34 K HN -0.027 nan 8.250 nan 0.000 0.425 35 T N -1.484 113.215 114.554 0.241 0.000 3.054 35 T HA 0.062 4.411 4.350 -0.001 0.000 0.255 35 T C 0.102 174.891 174.700 0.149 0.000 1.035 35 T CA -0.080 62.137 62.100 0.196 0.000 0.941 35 T CB -0.216 68.718 68.868 0.110 0.000 1.026 35 T HN 0.708 nan 8.240 nan 0.000 0.533 36 E N 0.610 120.933 120.200 0.205 0.000 2.352 36 E HA 0.626 4.975 4.350 -0.001 0.000 0.280 36 E C -1.773 174.960 176.600 0.221 0.000 0.930 36 E CA -1.139 55.385 56.400 0.207 0.000 0.765 36 E CB 1.291 31.058 29.700 0.111 0.000 1.219 36 E HN 0.202 nan 8.360 nan 0.000 0.434 37 L N 1.900 123.283 121.223 0.266 0.000 2.381 37 L HA 0.672 5.011 4.340 -0.001 0.000 0.268 37 L C -0.773 176.198 176.870 0.169 0.000 0.997 37 L CA -0.949 54.007 54.840 0.194 0.000 0.818 37 L CB 2.586 44.767 42.059 0.203 0.000 1.310 37 L HN 0.676 nan 8.230 nan 0.000 0.416 38 T N 2.209 116.830 114.554 0.110 0.000 2.841 38 T HA 0.660 5.009 4.350 -0.001 0.000 0.285 38 T C -0.377 174.363 174.700 0.068 0.000 0.991 38 T CA -0.529 61.628 62.100 0.096 0.000 0.966 38 T CB 2.056 70.967 68.868 0.071 0.000 0.962 38 T HN 0.460 nan 8.240 nan 0.000 0.438 39 V N 0.158 120.116 119.914 0.075 0.000 3.156 39 V HA 0.892 5.011 4.120 -0.001 0.000 0.310 39 V C -0.428 175.691 176.094 0.041 0.000 1.234 39 V CA -1.088 61.233 62.300 0.035 0.000 1.065 39 V CB 1.962 33.793 31.823 0.013 0.000 1.088 39 V HN 0.752 nan 8.190 nan 0.000 0.451 40 S N 0.844 116.552 115.700 0.014 0.000 2.565 40 S HA 0.805 5.274 4.470 -0.001 0.000 0.290 40 S C 0.290 174.903 174.600 0.022 0.000 1.150 40 S CA -0.008 58.204 58.200 0.021 0.000 1.058 40 S CB 1.419 64.621 63.200 0.005 0.000 1.032 40 S HN 1.585 nan 8.310 nan 0.000 0.510 41 A N 1.241 124.085 122.820 0.040 0.000 2.540 41 A HA 0.494 4.813 4.320 -0.001 0.000 0.239 41 A C 1.541 179.135 177.584 0.016 0.000 1.061 41 A CA 0.364 52.427 52.037 0.044 0.000 0.758 41 A CB -1.123 17.912 19.000 0.059 0.000 0.991 41 A HN 1.899 nan 8.150 nan 0.000 0.502 42 G N 0.591 109.397 108.800 0.009 0.000 2.234 42 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 42 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 42 G C 0.497 175.374 174.900 -0.038 0.000 0.987 42 G CA 0.716 45.812 45.100 -0.006 0.000 0.625 42 G HN 1.222 nan 8.290 nan 0.000 0.532 43 Q N 1.229 120.996 119.800 -0.055 0.000 2.361 43 Q HA 0.423 4.762 4.340 -0.001 0.000 0.276 43 Q C -0.054 175.850 176.000 -0.159 0.000 1.022 43 Q CA 0.536 56.285 55.803 -0.090 0.000 0.898 43 Q CB 0.286 28.972 28.738 -0.087 0.000 1.246 43 Q HN 0.248 nan 8.270 nan 0.000 0.410 44 T N 3.750 118.213 114.554 -0.153 0.000 2.752 44 T HA 0.283 4.632 4.350 -0.001 0.000 0.295 44 T C -0.684 173.851 174.700 -0.275 0.000 0.923 44 T CA -0.426 61.552 62.100 -0.202 0.000 1.112 44 T CB 0.367 69.158 68.868 -0.127 0.000 0.884 44 T HN 0.352 nan 8.240 nan 0.000 0.525 45 V N 4.438 124.065 119.914 -0.479 0.000 2.409 45 V HA 0.371 4.490 4.120 -0.001 0.000 0.291 45 V C 0.389 176.206 176.094 -0.463 0.000 1.020 45 V CA -0.850 61.125 62.300 -0.543 0.000 0.848 45 V CB 1.826 33.116 31.823 -0.889 0.000 0.990 45 V HN 0.859 nan 8.190 nan 0.000 0.430 46 T N 6.380 120.776 114.554 -0.263 0.000 2.743 46 T HA 0.495 4.844 4.350 -0.001 0.000 0.292 46 T C -0.048 174.537 174.700 -0.192 0.000 0.972 46 T CA -0.236 61.763 62.100 -0.169 0.000 0.967 46 T CB 0.483 69.286 68.868 -0.109 0.000 0.926 46 T HN 0.302 nan 8.240 nan 0.000 0.459 47 I N 3.832 124.275 120.570 -0.212 0.000 2.352 47 I HA 0.287 4.456 4.170 -0.001 0.000 0.290 47 I C 0.717 176.709 176.117 -0.208 0.000 1.036 47 I CA -0.244 60.839 61.300 -0.362 0.000 1.336 47 I CB 0.700 38.199 38.000 -0.835 0.000 1.407 47 I HN 0.473 nan 8.210 nan 0.000 0.497 48 R N 6.839 127.248 120.500 -0.151 0.000 2.247 48 R HA 0.275 4.614 4.340 -0.001 0.000 0.329 48 R C -1.310 175.002 176.300 0.020 0.000 1.014 48 R CA -0.520 55.551 56.100 -0.049 0.000 0.907 48 R CB 0.596 30.867 30.300 -0.048 0.000 1.146 48 R HN 0.361 nan 8.270 nan 0.000 0.499 49 F N 4.491 124.379 119.950 -0.104 0.000 2.385 49 F HA 0.341 4.867 4.527 -0.002 0.000 0.360 49 F C -0.635 175.182 175.800 0.028 0.000 1.122 49 F CA -0.974 57.002 58.000 -0.041 0.000 1.090 49 F CB 0.947 39.956 39.000 0.016 0.000 1.150 49 F HN 0.306 nan 8.300 nan 0.000 0.472 50 K N 5.473 125.662 120.400 -0.353 0.000 2.263 50 K HA 0.218 4.537 4.320 -0.001 0.000 0.272 50 K C -0.549 175.702 176.600 -0.581 0.000 1.033 50 K CA -0.679 55.395 56.287 -0.356 0.000 0.884 50 K CB 0.487 32.896 32.500 -0.151 0.000 1.107 50 K HN 0.597 nan 8.250 nan 0.000 0.460 51 N N 3.768 122.163 118.700 -0.508 0.000 2.399 51 N HA 0.039 4.778 4.740 -0.001 0.000 0.259 51 N C -0.311 175.124 175.510 -0.125 0.000 1.160 51 N CA 0.097 52.963 53.050 -0.308 0.000 0.946 51 N CB 0.500 38.918 38.487 -0.116 0.000 1.156 51 N HN 0.560 nan 8.380 nan 0.000 0.489 52 N N 0.798 119.449 118.700 -0.082 0.000 2.322 52 N HA -0.046 4.693 4.740 -0.001 0.000 0.194 52 N C -0.242 175.273 175.510 0.008 0.000 1.126 52 N CA 0.112 53.143 53.050 -0.032 0.000 0.845 52 N CB 0.296 38.767 38.487 -0.026 0.000 0.976 52 N HN 0.371 nan 8.380 nan 0.000 0.475 53 S N -0.526 115.200 115.700 0.045 0.000 2.549 53 S HA 0.592 5.061 4.470 -0.001 0.000 0.297 53 S C 0.792 175.410 174.600 0.030 0.000 1.115 53 S CA -0.609 57.623 58.200 0.054 0.000 1.059 53 S CB 1.745 65.008 63.200 0.106 0.000 1.046 53 S HN 0.197 nan 8.310 nan 0.000 0.506 54 A N 2.740 125.571 122.820 0.018 0.000 2.178 54 A HA 0.246 4.565 4.320 -0.001 0.000 0.211 54 A C 1.225 178.815 177.584 0.009 0.000 1.157 54 A CA 0.869 52.912 52.037 0.010 0.000 0.780 54 A CB -0.283 18.721 19.000 0.007 0.000 0.828 54 A HN 1.483 nan 8.150 nan 0.000 0.476 55 V N -4.405 115.514 119.914 0.008 0.000 3.276 55 V HA 0.349 4.468 4.120 -0.001 0.000 0.319 55 V C -0.440 175.647 176.094 -0.012 0.000 1.476 55 V CA -0.452 61.849 62.300 0.002 0.000 1.097 55 V CB -0.158 31.668 31.823 0.004 0.000 0.988 55 V HN 0.258 nan 8.190 nan 0.000 0.473 56 Q N 1.927 121.706 119.800 -0.035 0.000 2.387 56 Q HA 0.548 4.887 4.340 -0.001 0.000 0.273 56 Q C -0.954 174.952 176.000 -0.157 0.000 1.089 56 Q CA -0.285 55.446 55.803 -0.120 0.000 0.824 56 Q CB 2.767 31.375 28.738 -0.216 0.000 1.367 56 Q HN 0.812 nan 8.270 nan 0.000 0.443 57 Q N 1.131 120.823 119.800 -0.181 0.000 2.214 57 Q HA 0.616 4.955 4.340 -0.001 0.000 0.251 57 Q C -0.635 175.211 176.000 -0.257 0.000 0.936 57 Q CA -0.611 55.126 55.803 -0.111 0.000 0.894 57 Q CB 1.800 30.544 28.738 0.011 0.000 1.252 57 Q HN 0.473 nan 8.270 nan 0.000 0.448 58 H N 0.706 119.928 119.070 0.253 0.000 3.016 58 H HA 0.429 4.984 4.556 -0.001 0.000 0.362 58 H C -1.043 174.553 175.328 0.447 0.000 1.233 58 H CA -0.771 55.496 56.048 0.365 0.000 1.124 58 H CB 2.108 32.211 29.762 0.568 0.000 1.850 58 H HN 0.897 nan 8.280 nan 0.000 0.549 59 N N -0.374 118.617 118.700 0.485 0.000 2.831 59 N HA 0.268 5.008 4.740 -0.001 0.000 0.276 59 N C -1.721 173.880 175.510 0.153 0.000 1.416 59 N CA -0.946 52.309 53.050 0.343 0.000 0.799 59 N CB 1.870 40.510 38.487 0.256 0.000 1.554 59 N HN 0.650 nan 8.380 nan 0.000 0.541 60 W N 0.708 121.912 121.300 -0.160 0.000 2.543 60 W HA 0.650 5.309 4.660 -0.001 0.000 0.318 60 W C -1.889 174.548 176.519 -0.137 0.000 1.002 60 W CA -0.586 56.612 57.345 -0.245 0.000 1.302 60 W CB 0.824 29.927 29.460 -0.595 0.000 1.299 60 W HN 0.349 nan 8.180 nan 0.000 0.424 61 I N 7.569 127.884 120.570 -0.425 0.000 2.418 61 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 61 I C -0.752 174.933 176.117 -0.720 0.000 1.008 61 I CA -1.239 59.816 61.300 -0.409 0.000 1.104 61 I CB 1.292 39.180 38.000 -0.186 0.000 1.264 61 I HN 0.311 nan 8.210 nan 0.000 0.438 62 L N 8.845 129.614 121.223 -0.756 0.000 2.264 62 L HA 0.575 4.914 4.340 -0.001 0.000 0.289 62 L C -0.107 176.557 176.870 -0.344 0.000 1.044 62 L CA -0.134 54.313 54.840 -0.655 0.000 0.807 62 L CB 1.109 42.742 42.059 -0.711 0.000 1.192 62 L HN 0.449 nan 8.230 nan 0.000 0.425 63 V N 2.142 121.924 119.914 -0.220 0.000 3.019 63 V HA 0.654 4.773 4.120 -0.001 0.000 0.317 63 V C -0.514 175.581 176.094 0.002 0.000 1.094 63 V CA -1.086 61.141 62.300 -0.122 0.000 1.000 63 V CB 1.728 33.470 31.823 -0.135 0.000 1.060 63 V HN 0.789 nan 8.190 nan 0.000 0.443 64 K N 0.949 121.358 120.400 0.014 0.000 2.206 64 K HA 0.697 5.016 4.320 -0.001 0.000 0.264 64 K C 0.039 176.646 176.600 0.011 0.000 0.967 64 K CA 0.603 56.937 56.287 0.078 0.000 0.844 64 K CB 1.033 33.569 32.500 0.060 0.000 1.099 64 K HN 1.823 nan 8.250 nan 0.000 0.441 65 G N 1.679 110.476 108.800 -0.005 0.000 2.434 65 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.671 65 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.671 65 G C -0.148 174.723 174.900 -0.048 0.000 1.280 65 G CA -0.649 44.431 45.100 -0.033 0.000 0.975 65 G HN 0.845 nan 8.290 nan 0.000 0.510 66 G N -1.603 107.171 108.800 -0.043 0.000 2.531 66 G HA2 0.534 4.494 3.960 -0.001 0.000 0.253 66 G HA3 0.534 4.494 3.960 -0.001 0.000 0.253 66 G C 0.880 175.764 174.900 -0.026 0.000 1.439 66 G CA 0.787 45.865 45.100 -0.037 0.000 1.056 66 G HN 0.662 nan 8.290 nan 0.000 0.555 67 E N -0.246 119.958 120.200 0.006 0.000 2.110 67 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 67 E C 2.770 179.398 176.600 0.047 0.000 0.988 67 E CA 1.156 57.594 56.400 0.064 0.000 0.804 67 E CB -0.490 29.269 29.700 0.099 0.000 0.745 67 E HN 0.386 nan 8.360 nan 0.000 0.458 68 A N 1.440 124.271 122.820 0.019 0.000 1.908 68 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 68 A C 2.146 179.712 177.584 -0.030 0.000 1.181 68 A CA 1.884 53.925 52.037 0.006 0.000 0.627 68 A CB -0.366 18.635 19.000 0.001 0.000 0.818 68 A HN 0.141 nan 8.150 nan 0.000 0.445 69 E N 0.209 120.380 120.200 -0.048 0.000 2.106 69 E HA 0.003 4.352 4.350 -0.001 0.000 0.192 69 E C 2.028 178.550 176.600 -0.129 0.000 0.984 69 E CA 1.412 57.770 56.400 -0.070 0.000 0.806 69 E CB -0.520 29.145 29.700 -0.058 0.000 0.750 69 E HN 0.448 nan 8.360 nan 0.000 0.458 70 A N 0.937 123.648 122.820 -0.182 0.000 1.883 70 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 70 A C 2.466 179.718 177.584 -0.553 0.000 1.186 70 A CA 2.404 54.205 52.037 -0.393 0.000 0.624 70 A CB -1.133 17.595 19.000 -0.455 0.000 0.822 70 A HN 0.379 nan 8.150 nan 0.000 0.444 71 A N 0.041 122.659 122.820 -0.336 0.000 1.902 71 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 71 A C 2.081 179.610 177.584 -0.091 0.000 1.181 71 A CA 1.730 53.688 52.037 -0.132 0.000 0.623 71 A CB -0.775 18.307 19.000 0.136 0.000 0.818 71 A HN 0.703 nan 8.150 nan 0.000 0.443 72 N N 0.182 118.834 118.700 -0.080 0.000 2.069 72 N HA -0.163 4.576 4.740 -0.001 0.000 0.191 72 N C 1.801 177.269 175.510 -0.070 0.000 1.031 72 N CA 1.881 54.898 53.050 -0.055 0.000 0.852 72 N CB -0.217 38.243 38.487 -0.044 0.000 1.018 72 N HN 0.532 nan 8.380 nan 0.000 0.423 73 I N 1.322 121.825 120.570 -0.112 0.000 2.142 73 I HA -0.228 3.941 4.170 -0.001 0.000 0.240 73 I C 2.656 178.719 176.117 -0.090 0.000 1.078 73 I CA 1.185 62.424 61.300 -0.101 0.000 1.343 73 I CB -0.448 37.474 38.000 -0.130 0.000 1.046 73 I HN 0.152 nan 8.210 nan 0.000 0.405 74 A N 0.855 123.585 122.820 -0.150 0.000 1.917 74 A HA -0.322 3.997 4.320 -0.001 0.000 0.219 74 A C 2.041 179.617 177.584 -0.014 0.000 1.182 74 A CA 2.633 54.621 52.037 -0.082 0.000 0.633 74 A CB -1.107 17.831 19.000 -0.103 0.000 0.819 74 A HN 0.548 nan 8.150 nan 0.000 0.448 75 N N -0.061 118.632 118.700 -0.012 0.000 2.166 75 N HA -0.059 4.680 4.740 -0.001 0.000 0.186 75 N C 1.703 177.223 175.510 0.016 0.000 1.019 75 N CA 1.794 54.852 53.050 0.014 0.000 0.856 75 N CB -0.342 38.155 38.487 0.016 0.000 0.993 75 N HN 0.365 nan 8.380 nan 0.000 0.426 76 A N -0.240 122.582 122.820 0.004 0.000 1.933 76 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 76 A C 2.276 179.880 177.584 0.034 0.000 1.175 76 A CA 1.670 53.713 52.037 0.011 0.000 0.628 76 A CB -1.425 17.573 19.000 -0.004 0.000 0.814 76 A HN 0.457 nan 8.150 nan 0.000 0.444 77 G N -0.260 108.570 108.800 0.050 0.000 2.448 77 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.219 77 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.219 77 G C 1.456 176.466 174.900 0.183 0.000 1.127 77 G CA 0.896 46.069 45.100 0.122 0.000 0.766 77 G HN 0.458 nan 8.290 nan 0.000 0.552 78 L N 1.293 122.580 121.223 0.106 0.000 2.127 78 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 78 L C 2.906 179.841 176.870 0.109 0.000 1.089 78 L CA 1.635 56.535 54.840 0.101 0.000 0.757 78 L CB -0.181 41.907 42.059 0.047 0.000 0.899 78 L HN 0.454 nan 8.230 nan 0.000 0.434 79 S N -1.941 113.804 115.700 0.075 0.000 2.523 79 S HA 0.239 4.709 4.470 -0.001 0.000 0.217 79 S C 1.846 176.465 174.600 0.031 0.000 0.996 79 S CA 0.176 58.405 58.200 0.048 0.000 0.921 79 S CB 0.510 63.727 63.200 0.029 0.000 0.829 79 S HN 0.220 nan 8.310 nan 0.000 0.495 80 A N 2.026 124.868 122.820 0.036 0.000 1.898 80 A HA 0.513 4.833 4.320 -0.001 0.000 0.216 80 A C 1.644 179.179 177.584 -0.081 0.000 1.181 80 A CA 0.988 53.018 52.037 -0.011 0.000 0.620 80 A CB -1.389 17.609 19.000 -0.003 0.000 0.819 80 A HN 1.705 nan 8.150 nan 0.000 0.442 81 G N -1.944 106.792 108.800 -0.106 0.000 2.796 81 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.571 81 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.571 81 G C -1.416 172.949 174.900 -0.891 0.000 1.370 81 G CA -0.139 44.748 45.100 -0.354 0.000 0.856 81 G HN 0.225 nan 8.290 nan 0.000 0.538 82 P HA 0.031 nan 4.420 nan 0.000 0.219 82 P C 1.929 178.995 177.300 -0.390 0.000 1.150 82 P CA 2.460 65.031 63.100 -0.883 0.000 0.814 82 P CB -0.145 31.326 31.700 -0.383 0.000 0.787 83 A N 0.313 122.980 122.820 -0.255 0.000 2.067 83 A HA 0.109 4.428 4.320 -0.001 0.000 0.219 83 A C 2.106 179.617 177.584 -0.123 0.000 1.158 83 A CA 1.514 53.467 52.037 -0.141 0.000 0.661 83 A CB -1.150 17.791 19.000 -0.097 0.000 0.801 83 A HN 0.239 nan 8.150 nan 0.000 0.452 84 A N -1.043 121.680 122.820 -0.162 0.000 2.460 84 A HA 0.385 4.704 4.320 -0.001 0.000 0.258 84 A C 0.765 178.290 177.584 -0.099 0.000 1.300 84 A CA 0.341 52.314 52.037 -0.107 0.000 0.913 84 A CB -0.505 18.441 19.000 -0.090 0.000 1.031 84 A HN 0.500 nan 8.150 nan 0.000 0.512 85 N N -0.762 117.858 118.700 -0.135 0.000 2.725 85 N HA -0.273 4.466 4.740 -0.001 0.000 0.249 85 N C -0.565 174.979 175.510 0.056 0.000 1.103 85 N CA 1.163 54.193 53.050 -0.032 0.000 0.707 85 N CB -2.522 35.986 38.487 0.035 0.000 1.043 85 N HN 0.650 nan 8.380 nan 0.000 0.553 86 Y N -2.687 117.610 120.300 -0.006 0.000 3.108 86 Y HA -0.276 4.273 4.550 -0.001 0.000 0.208 86 Y C 0.422 176.310 175.900 -0.020 0.000 1.245 86 Y CA 0.894 58.984 58.100 -0.017 0.000 1.171 86 Y CB -1.363 37.082 38.460 -0.026 0.000 1.331 86 Y HN 0.293 nan 8.280 nan 0.000 0.534 87 L N 0.887 122.144 121.223 0.057 0.000 2.393 87 L HA 0.613 4.952 4.340 -0.001 0.000 0.260 87 L C -2.248 174.623 176.870 0.002 0.000 1.002 87 L CA -2.215 52.641 54.840 0.027 0.000 0.818 87 L CB 2.721 44.788 42.059 0.014 0.000 1.369 87 L HN -0.243 nan 8.230 nan 0.000 0.412 88 P HA 0.108 nan 4.420 nan 0.000 0.275 88 P C -0.079 177.212 177.300 -0.015 0.000 1.228 88 P CA -0.318 62.775 63.100 -0.012 0.000 0.786 88 P CB 1.354 33.045 31.700 -0.016 0.000 0.927 89 A N 1.719 124.530 122.820 -0.014 0.000 2.067 89 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 89 A C 1.034 178.610 177.584 -0.013 0.000 1.158 89 A CA 0.915 52.944 52.037 -0.014 0.000 0.661 89 A CB -0.854 18.138 19.000 -0.013 0.000 0.801 89 A HN 0.558 nan 8.150 nan 0.000 0.452 90 D N 0.390 120.782 120.400 -0.014 0.000 2.358 90 D HA 0.146 4.785 4.640 -0.001 0.000 0.258 90 D C 0.296 176.585 176.300 -0.019 0.000 1.223 90 D CA 0.071 54.062 54.000 -0.015 0.000 0.886 90 D CB 0.623 41.414 40.800 -0.014 0.000 1.120 90 D HN -0.015 nan 8.370 nan 0.000 0.482 91 K N 2.334 122.723 120.400 -0.018 0.000 2.440 91 K HA 0.130 4.449 4.320 -0.001 0.000 0.206 91 K C 1.427 178.013 176.600 -0.023 0.000 1.025 91 K CA -0.124 56.149 56.287 -0.023 0.000 1.135 91 K CB 0.290 32.778 32.500 -0.019 0.000 0.856 91 K HN 0.226 nan 8.250 nan 0.000 0.502 92 S N 1.753 117.442 115.700 -0.019 0.000 2.383 92 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 92 S C 1.121 175.711 174.600 -0.017 0.000 1.030 92 S CA 1.173 59.364 58.200 -0.014 0.000 1.002 92 S CB -0.008 63.185 63.200 -0.011 0.000 0.829 92 S HN 0.378 nan 8.310 nan 0.000 0.467 93 N N 0.393 119.077 118.700 -0.027 0.000 2.275 93 N HA 0.344 5.083 4.740 -0.001 0.000 0.236 93 N C -0.798 174.681 175.510 -0.051 0.000 1.154 93 N CA 0.094 53.126 53.050 -0.030 0.000 0.866 93 N CB 0.673 39.140 38.487 -0.033 0.000 1.093 93 N HN 0.350 nan 8.380 nan 0.000 0.515 94 I N 0.921 121.456 120.570 -0.059 0.000 2.389 94 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 94 I C 1.182 177.242 176.117 -0.095 0.000 0.999 94 I CA -0.413 60.834 61.300 -0.088 0.000 1.129 94 I CB 1.937 39.891 38.000 -0.077 0.000 1.288 94 I HN -0.156 nan 8.210 nan 0.000 0.444 95 I N 4.700 125.181 120.570 -0.149 0.000 2.494 95 I HA 0.223 4.392 4.170 -0.001 0.000 0.250 95 I C 0.947 176.942 176.117 -0.203 0.000 1.112 95 I CA 0.506 61.701 61.300 -0.176 0.000 1.438 95 I CB 0.210 38.053 38.000 -0.261 0.000 1.111 95 I HN 0.625 nan 8.210 nan 0.000 0.431 96 A N 0.690 123.349 122.820 -0.268 0.000 2.574 96 A HA 0.674 4.993 4.320 -0.001 0.000 0.297 96 A C -1.287 176.232 177.584 -0.108 0.000 1.062 96 A CA -0.495 51.418 52.037 -0.206 0.000 0.686 96 A CB 1.239 19.960 19.000 -0.464 0.000 1.285 96 A HN 0.145 nan 8.150 nan 0.000 0.403 97 E N 1.164 121.369 120.200 0.007 0.000 2.241 97 E HA 0.477 4.826 4.350 -0.001 0.000 0.263 97 E C -0.334 176.348 176.600 0.137 0.000 0.882 97 E CA -0.688 55.747 56.400 0.058 0.000 0.769 97 E CB 2.023 31.743 29.700 0.033 0.000 1.185 97 E HN 0.790 nan 8.360 nan 0.000 0.415 98 S N 2.703 118.532 115.700 0.216 0.000 2.572 98 S HA 0.287 4.756 4.470 -0.001 0.000 0.279 98 S C -2.185 172.520 174.600 0.175 0.000 1.341 98 S CA -1.119 57.209 58.200 0.213 0.000 1.043 98 S CB 0.314 63.678 63.200 0.274 0.000 0.887 98 S HN 0.137 nan 8.310 nan 0.000 0.516 99 P HA 0.120 nan 4.420 nan 0.000 0.270 99 P C -0.442 176.973 177.300 0.192 0.000 1.227 99 P CA -0.574 62.611 63.100 0.141 0.000 0.788 99 P CB 0.237 32.008 31.700 0.118 0.000 0.926 100 L N 1.512 122.834 121.223 0.165 0.000 2.410 100 L HA 0.393 4.732 4.340 -0.001 0.000 0.273 100 L C -0.146 176.844 176.870 0.201 0.000 1.144 100 L CA -0.112 54.848 54.840 0.200 0.000 0.863 100 L CB -0.639 41.513 42.059 0.155 0.000 1.140 100 L HN 0.363 nan 8.230 nan 0.000 0.463 101 A N 5.284 128.265 122.820 0.268 0.000 2.249 101 A HA 0.556 4.876 4.320 -0.001 0.000 0.314 101 A C -0.017 177.652 177.584 0.141 0.000 1.290 101 A CA -0.786 51.372 52.037 0.201 0.000 0.893 101 A CB -0.037 19.096 19.000 0.223 0.000 1.165 101 A HN 0.798 nan 8.150 nan 0.000 0.530 102 N N 1.120 119.871 118.700 0.086 0.000 2.327 102 N HA 0.300 5.040 4.740 -0.001 0.000 0.257 102 N C 0.850 176.381 175.510 0.035 0.000 1.281 102 N CA 0.433 53.516 53.050 0.055 0.000 0.942 102 N CB 0.304 38.817 38.487 0.043 0.000 1.199 102 N HN 0.770 nan 8.380 nan 0.000 0.532 103 G N -0.339 108.474 108.800 0.021 0.000 2.178 103 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.244 103 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.244 103 G C 0.315 175.219 174.900 0.006 0.000 1.213 103 G CA 0.136 45.244 45.100 0.013 0.000 0.912 103 G HN 0.817 nan 8.290 nan 0.000 0.474 104 N N -0.596 118.102 118.700 -0.003 0.000 2.713 104 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 104 N C 0.391 175.885 175.510 -0.026 0.000 1.117 104 N CA 1.311 54.351 53.050 -0.017 0.000 0.770 104 N CB -0.511 37.971 38.487 -0.009 0.000 1.137 104 N HN 0.813 nan 8.380 nan 0.000 0.566 105 E N 0.433 120.617 120.200 -0.026 0.000 2.277 105 E HA 0.339 4.688 4.350 -0.001 0.000 0.274 105 E C -0.762 175.804 176.600 -0.056 0.000 1.022 105 E CA -0.335 56.053 56.400 -0.021 0.000 0.853 105 E CB 0.937 30.644 29.700 0.011 0.000 1.086 105 E HN 0.034 nan 8.360 nan 0.000 0.397 106 T N 3.007 117.540 114.554 -0.036 0.000 2.794 106 T HA 0.439 4.789 4.350 -0.001 0.000 0.280 106 T C -0.614 174.096 174.700 0.016 0.000 0.987 106 T CA -0.667 61.409 62.100 -0.040 0.000 0.993 106 T CB 1.092 69.938 68.868 -0.037 0.000 0.939 106 T HN 0.400 nan 8.240 nan 0.000 0.449 107 V N 0.767 120.719 119.914 0.063 0.000 3.074 107 V HA 0.818 4.937 4.120 -0.001 0.000 0.314 107 V C -0.957 175.201 176.094 0.106 0.000 1.117 107 V CA -1.049 61.316 62.300 0.108 0.000 1.014 107 V CB 2.285 34.215 31.823 0.178 0.000 1.057 107 V HN 0.852 nan 8.190 nan 0.000 0.438 108 E N 0.437 120.687 120.200 0.082 0.000 2.340 108 E HA 0.697 5.047 4.350 -0.001 0.000 0.273 108 E C -1.788 174.849 176.600 0.061 0.000 0.891 108 E CA -0.801 55.627 56.400 0.047 0.000 0.757 108 E CB 2.955 32.665 29.700 0.018 0.000 1.231 108 E HN 0.780 nan 8.360 nan 0.000 0.439 109 V N 1.706 121.647 119.914 0.045 0.000 2.577 109 V HA 0.462 4.581 4.120 -0.001 0.000 0.303 109 V C -1.207 174.959 176.094 0.119 0.000 1.042 109 V CA -0.137 62.222 62.300 0.099 0.000 0.872 109 V CB 1.993 33.910 31.823 0.157 0.000 0.998 109 V HN 0.709 nan 8.190 nan 0.000 0.423 110 T N 8.577 123.197 114.554 0.111 0.000 2.795 110 T HA 0.747 5.097 4.350 -0.001 0.000 0.282 110 T C -0.677 174.131 174.700 0.181 0.000 0.980 110 T CA -0.004 62.136 62.100 0.066 0.000 1.012 110 T CB 0.682 69.550 68.868 -0.000 0.000 0.936 110 T HN 0.810 nan 8.240 nan 0.000 0.457 111 F N -0.804 119.133 119.950 -0.022 0.000 2.662 111 F HA 0.712 5.238 4.527 -0.001 0.000 0.312 111 F C -0.449 175.339 175.800 -0.020 0.000 1.113 111 F CA -1.225 56.770 58.000 -0.009 0.000 0.951 111 F CB 0.832 39.841 39.000 0.015 0.000 1.344 111 F HN 0.243 nan 8.300 nan 0.000 0.462 112 T N 2.457 117.063 114.554 0.087 0.000 2.780 112 T HA 0.586 4.935 4.350 -0.001 0.000 0.294 112 T C 0.262 175.021 174.700 0.098 0.000 0.949 112 T CA -0.106 61.988 62.100 -0.010 0.000 1.074 112 T CB 0.864 69.750 68.868 0.030 0.000 0.910 112 T HN 0.900 nan 8.240 nan 0.000 0.501 113 A N 6.831 129.623 122.820 -0.047 0.000 2.498 113 A HA 0.444 4.764 4.320 -0.001 0.000 0.239 113 A C -1.592 176.033 177.584 0.068 0.000 1.068 113 A CA -1.042 51.044 52.037 0.081 0.000 0.766 113 A CB -0.222 18.776 19.000 -0.003 0.000 1.003 113 A HN 0.535 nan 8.150 nan 0.000 0.497 114 P HA 0.289 nan 4.420 nan 0.000 0.288 114 P C 0.179 177.515 177.300 0.060 0.000 1.291 114 P CA 0.035 63.106 63.100 -0.047 0.000 0.766 114 P CB 0.331 31.828 31.700 -0.338 0.000 1.242 115 A N -0.487 122.413 122.820 0.134 0.000 2.448 115 A HA 0.400 4.719 4.320 -0.001 0.000 0.239 115 A C 0.693 178.418 177.584 0.236 0.000 1.080 115 A CA 0.173 52.307 52.037 0.160 0.000 0.779 115 A CB -1.033 18.053 19.000 0.144 0.000 1.026 115 A HN 0.637 nan 8.150 nan 0.000 0.499 116 A N 0.348 123.261 122.820 0.156 0.000 2.587 116 A HA 0.499 4.819 4.320 -0.001 0.000 0.233 116 A C 1.037 178.703 177.584 0.137 0.000 1.049 116 A CA 1.075 53.198 52.037 0.144 0.000 0.754 116 A CB -0.642 18.407 19.000 0.081 0.000 0.977 116 A HN 2.766 nan 8.150 nan 0.000 0.509 117 G N 0.056 108.925 108.800 0.115 0.000 2.369 117 G HA2 0.556 4.515 3.960 -0.001 0.000 0.293 117 G HA3 0.556 4.515 3.960 -0.001 0.000 0.293 117 G C -0.521 174.331 174.900 -0.079 0.000 1.301 117 G CA 0.077 45.142 45.100 -0.059 0.000 0.913 117 G HN 2.013 nan 8.290 nan 0.000 0.540 118 T N -1.976 112.397 114.554 -0.303 0.000 2.863 118 T HA 0.802 5.151 4.350 -0.001 0.000 0.285 118 T C -1.107 173.331 174.700 -0.437 0.000 1.009 118 T CA -0.652 61.343 62.100 -0.175 0.000 0.989 118 T CB 1.926 70.744 68.868 -0.084 0.000 1.004 118 T HN 0.768 nan 8.240 nan 0.000 0.455 119 Y N 0.482 120.784 120.300 0.004 0.000 2.545 119 Y HA 0.606 5.156 4.550 -0.001 0.000 0.348 119 Y C -0.222 175.634 175.900 -0.073 0.000 1.002 119 Y CA -1.459 56.624 58.100 -0.027 0.000 1.039 119 Y CB 1.905 40.361 38.460 -0.006 0.000 1.271 119 Y HN 0.581 nan 8.280 nan 0.000 0.467 120 L N 3.111 124.349 121.223 0.025 0.000 2.334 120 L HA 0.395 4.734 4.340 -0.001 0.000 0.277 120 L C -1.023 175.747 176.870 -0.166 0.000 1.075 120 L CA -0.950 53.820 54.840 -0.117 0.000 0.804 120 L CB 0.570 42.568 42.059 -0.102 0.000 1.174 120 L HN 0.596 nan 8.230 nan 0.000 0.438 121 Y N 2.267 122.405 120.300 -0.271 0.000 2.429 121 Y HA 0.850 5.400 4.550 -0.001 0.000 0.342 121 Y C -0.401 175.305 175.900 -0.323 0.000 1.004 121 Y CA -1.527 56.217 58.100 -0.593 0.000 1.075 121 Y CB 0.945 38.711 38.460 -1.158 0.000 1.214 121 Y HN 0.457 nan 8.280 nan 0.000 0.455 122 I N 0.381 120.893 120.570 -0.095 0.000 3.095 122 I HA 0.764 4.933 4.170 -0.001 0.000 0.310 122 I C -1.415 174.849 176.117 0.244 0.000 1.196 122 I CA -1.119 60.285 61.300 0.172 0.000 0.985 122 I CB 2.266 40.274 38.000 0.013 0.000 1.250 122 I HN 0.862 nan 8.210 nan 0.000 0.446 123 C N 2.564 122.051 119.300 0.312 0.000 2.329 123 C HA 0.636 5.095 4.460 -0.001 0.000 0.329 123 C C 1.430 176.503 174.990 0.139 0.000 1.275 123 C CA 0.448 59.602 59.018 0.228 0.000 1.726 123 C CB 0.873 28.747 27.740 0.222 0.000 2.291 123 C HN 0.963 nan 8.230 nan 0.000 0.514 124 T N 2.223 116.820 114.554 0.071 0.000 3.145 124 T HA 0.180 4.529 4.350 -0.001 0.000 0.255 124 T C 0.278 174.907 174.700 -0.119 0.000 1.039 124 T CA -0.136 61.971 62.100 0.012 0.000 0.928 124 T CB -0.485 68.403 68.868 0.033 0.000 1.029 124 T HN 0.510 nan 8.240 nan 0.000 0.554 125 V N 3.604 123.365 119.914 -0.255 0.000 2.599 125 V HA 0.186 4.306 4.120 -0.001 0.000 0.300 125 V C -2.006 173.688 176.094 -0.667 0.000 1.034 125 V CA -1.565 60.309 62.300 -0.710 0.000 1.115 125 V CB 0.413 31.769 31.823 -0.778 0.000 0.934 125 V HN 0.301 nan 8.190 nan 0.000 0.485 126 P HA 0.071 nan 4.420 nan 0.000 0.259 126 P C 0.957 178.149 177.300 -0.181 0.000 1.163 126 P CA 1.802 64.702 63.100 -0.334 0.000 0.760 126 P CB 0.210 31.734 31.700 -0.293 0.000 0.762 127 G N 2.313 111.097 108.800 -0.028 0.000 2.234 127 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.260 127 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.260 127 G C 1.055 176.075 174.900 0.201 0.000 0.987 127 G CA 0.316 45.464 45.100 0.080 0.000 0.625 127 G HN 0.671 nan 8.290 nan 0.000 0.532 128 H N -1.682 117.386 119.070 -0.003 0.000 2.415 128 H HA 0.135 4.690 4.556 -0.001 0.000 0.297 128 H C 1.255 176.602 175.328 0.032 0.000 1.048 128 H CA 0.604 56.663 56.048 0.017 0.000 1.365 128 H CB 0.262 30.052 29.762 0.047 0.000 1.421 128 H HN 0.447 nan 8.280 nan 0.000 0.533 129 Y N 3.441 123.805 120.300 0.107 0.000 2.309 129 Y HA 0.092 4.641 4.550 -0.001 0.000 0.327 129 Y C -1.479 174.440 175.900 0.030 0.000 1.172 129 Y CA -2.468 55.662 58.100 0.050 0.000 1.280 129 Y CB 1.060 39.539 38.460 0.032 0.000 1.234 129 Y HN -0.030 nan 8.280 nan 0.000 0.512 130 P HA 0.009 nan 4.420 nan 0.000 0.255 130 P C 1.084 178.043 177.300 -0.567 0.000 1.248 130 P CA 0.715 62.976 63.100 -1.398 0.000 0.807 130 P CB 0.442 31.560 31.700 -0.970 0.000 1.150 131 L N -0.931 120.131 121.223 -0.269 0.000 2.056 131 L HA 0.055 4.394 4.340 -0.001 0.000 0.207 131 L C 1.878 178.704 176.870 -0.072 0.000 1.078 131 L CA 0.898 55.651 54.840 -0.144 0.000 0.749 131 L CB -0.360 41.638 42.059 -0.103 0.000 0.901 131 L HN 0.018 nan 8.230 nan 0.000 0.433 132 M N 1.205 120.789 119.600 -0.027 0.000 2.497 132 M HA 0.161 4.640 4.480 -0.001 0.000 0.336 132 M C -0.652 175.782 176.300 0.223 0.000 1.378 132 M CA 0.151 55.450 55.300 -0.002 0.000 1.375 132 M CB -0.076 32.460 32.600 -0.106 0.000 1.337 132 M HN 0.141 nan 8.290 nan 0.000 0.461 133 Q N 2.891 122.854 119.800 0.272 0.000 2.482 133 Q HA 0.921 5.260 4.340 -0.001 0.000 0.286 133 Q C -1.174 174.873 176.000 0.078 0.000 1.007 133 Q CA -1.289 54.670 55.803 0.259 0.000 0.801 133 Q CB 1.950 30.787 28.738 0.165 0.000 1.455 133 Q HN 0.556 nan 8.270 nan 0.000 0.398 134 G N 0.398 108.936 108.800 -0.437 0.000 2.782 134 G HA2 0.572 4.531 3.960 -0.001 0.000 0.304 134 G HA3 0.572 4.531 3.960 -0.001 0.000 0.304 134 G C -1.946 172.330 174.900 -1.040 0.000 1.315 134 G CA -0.890 43.726 45.100 -0.806 0.000 0.791 134 G HN 0.557 nan 8.290 nan 0.000 0.519 135 K N -0.293 119.667 120.400 -0.734 0.000 2.443 135 K HA 0.605 4.924 4.320 -0.001 0.000 0.252 135 K C -1.692 174.960 176.600 0.088 0.000 0.933 135 K CA -0.741 55.387 56.287 -0.265 0.000 0.792 135 K CB 2.097 34.538 32.500 -0.098 0.000 1.185 135 K HN 0.372 nan 8.250 nan 0.000 0.425 136 L N 5.281 126.652 121.223 0.247 0.000 2.272 136 L HA 0.393 4.733 4.340 -0.001 0.000 0.289 136 L C -1.364 175.681 176.870 0.291 0.000 1.032 136 L CA -0.398 54.669 54.840 0.378 0.000 0.810 136 L CB 1.541 43.873 42.059 0.454 0.000 1.205 136 L HN 0.367 nan 8.230 nan 0.000 0.422 137 V N 6.240 126.289 119.914 0.224 0.000 2.383 137 V HA 0.417 4.536 4.120 -0.001 0.000 0.275 137 V C -0.209 175.995 176.094 0.185 0.000 1.036 137 V CA -0.592 61.812 62.300 0.174 0.000 0.889 137 V CB 1.420 33.310 31.823 0.112 0.000 0.985 137 V HN 0.524 nan 8.190 nan 0.000 0.459 138 V N 5.418 125.462 119.914 0.217 0.000 2.384 138 V HA 0.399 4.518 4.120 -0.001 0.000 0.287 138 V C 0.142 176.316 176.094 0.133 0.000 1.020 138 V CA -0.676 61.737 62.300 0.188 0.000 0.850 138 V CB 1.324 33.305 31.823 0.262 0.000 0.987 138 V HN 0.928 nan 8.190 nan 0.000 0.436 139 N N 0.000 118.754 118.700 0.090 0.000 1.763 139 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 139 N CA 0.000 53.088 53.050 0.064 0.000 0.885 139 N CB 0.000 38.515 38.487 0.047 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667