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 3tss_1_A DATA FIRST_RESID 5 DATA SEQUENCE NIKDLLDWYS SGSDTFTNSE VLDNSLGSMR IKNTDGSISL IIFPSPYYSP DATA SEQUENCE AFTKGEKVDL NTKRIKKSQH TSEGTWIHFQ ISGVTNTEKL PTPIELPLKV DATA SEQUENCE KVHGKDSPLK YWPKFDKKQL AISTLDFKIR HQLTQTHGLY RSSDKTGGYW DATA SEQUENCE KITMNDGSTY QSDLSKKFEY NTEKPPINID EIKTIEAEIN 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.487 175.510 -0.039 0.000 1.280 5 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 5 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 6 I N 2.465 123.022 120.570 -0.021 0.000 2.118 6 I HA -0.254 3.968 4.170 0.088 0.000 0.241 6 I C 2.358 178.453 176.117 -0.037 0.000 1.070 6 I CA 1.551 62.827 61.300 -0.039 0.000 1.327 6 I CB -1.122 36.908 38.000 0.051 0.000 1.034 6 I HN 0.348 nan 8.210 nan 0.000 0.405 7 K N 0.709 121.117 120.400 0.013 0.000 2.074 7 K HA -0.281 4.092 4.320 0.088 0.000 0.209 7 K C 1.844 178.468 176.600 0.040 0.000 1.048 7 K CA 2.345 58.655 56.287 0.038 0.000 0.926 7 K CB -0.193 32.332 32.500 0.042 0.000 0.713 7 K HN 0.216 nan 8.250 nan 0.000 0.444 8 D N 0.191 120.601 120.400 0.016 0.000 2.117 8 D HA -0.121 4.572 4.640 0.088 0.000 0.197 8 D C 1.991 178.320 176.300 0.049 0.000 0.987 8 D CA 1.078 55.096 54.000 0.031 0.000 0.829 8 D CB 0.083 40.879 40.800 -0.006 0.000 0.961 8 D HN 0.221 nan 8.370 nan 0.000 0.460 9 L N -0.283 120.901 121.223 -0.064 0.000 2.027 9 L HA -0.088 4.305 4.340 0.088 0.000 0.206 9 L C 2.381 179.274 176.870 0.039 0.000 1.074 9 L CA 0.442 55.202 54.840 -0.132 0.000 0.745 9 L CB -0.513 41.066 42.059 -0.800 0.000 0.898 9 L HN 0.172 nan 8.230 nan 0.000 0.433 10 L N 0.054 121.270 121.223 -0.011 0.000 2.042 10 L HA -0.238 4.155 4.340 0.088 0.000 0.210 10 L C 2.023 179.045 176.870 0.253 0.000 1.076 10 L CA 1.905 56.882 54.840 0.227 0.000 0.749 10 L CB -0.663 41.507 42.059 0.186 0.000 0.893 10 L HN 0.191 nan 8.230 nan 0.000 0.432 11 D N -1.177 119.341 120.400 0.197 0.000 2.084 11 D HA -0.264 4.429 4.640 0.088 0.000 0.194 11 D C 1.861 178.312 176.300 0.251 0.000 0.990 11 D CA 1.485 55.603 54.000 0.197 0.000 0.826 11 D CB -0.499 40.400 40.800 0.165 0.000 0.971 11 D HN 0.569 nan 8.370 nan 0.000 0.453 12 W N 0.378 121.703 121.300 0.042 0.000 2.358 12 W HA -0.240 4.472 4.660 0.087 0.000 0.303 12 W C 1.422 177.977 176.519 0.059 0.000 1.208 12 W CA 1.057 58.372 57.345 -0.050 0.000 1.274 12 W CB -0.264 29.051 29.460 -0.241 0.000 1.138 12 W HN 0.064 nan 8.180 nan 0.000 0.515 13 Y N 0.700 121.316 120.300 0.527 0.000 2.490 13 Y HA -0.098 4.505 4.550 0.089 0.000 0.285 13 Y C 2.889 179.028 175.900 0.400 0.000 1.117 13 Y CA 1.531 59.914 58.100 0.472 0.000 1.262 13 Y CB -0.732 38.022 38.460 0.490 0.000 1.043 13 Y HN -0.094 nan 8.280 nan 0.000 0.553 14 S N -0.917 115.058 115.700 0.459 0.000 2.501 14 S HA 0.010 4.532 4.470 0.088 0.000 0.220 14 S C 1.142 175.980 174.600 0.397 0.000 0.997 14 S CA 0.088 58.494 58.200 0.344 0.000 0.919 14 S CB -0.709 62.622 63.200 0.219 0.000 0.778 14 S HN 0.255 nan 8.310 nan 0.000 0.523 15 S N 0.952 116.840 115.700 0.313 0.000 2.641 15 S HA 0.671 5.193 4.470 0.088 0.000 0.261 15 S C 0.765 175.480 174.600 0.191 0.000 1.257 15 S CA -0.380 57.926 58.200 0.177 0.000 0.983 15 S CB 0.130 63.352 63.200 0.037 0.000 0.990 15 S HN 0.528 nan 8.310 nan 0.000 0.572 16 G N -0.095 108.699 108.800 -0.011 0.000 2.525 16 G HA2 0.562 4.575 3.960 0.088 0.000 0.287 16 G HA3 0.562 4.575 3.960 0.088 0.000 0.287 16 G C -0.320 174.322 174.900 -0.429 0.000 1.350 16 G CA -0.273 44.753 45.100 -0.124 0.000 1.039 16 G HN 1.269 nan 8.290 nan 0.000 0.513 17 S N -1.294 114.091 115.700 -0.525 0.000 2.667 17 S HA 0.586 5.109 4.470 0.088 0.000 0.292 17 S C -1.518 172.805 174.600 -0.461 0.000 1.126 17 S CA -0.946 56.842 58.200 -0.687 0.000 0.881 17 S CB 2.437 65.095 63.200 -0.904 0.000 1.132 17 S HN 0.421 nan 8.310 nan 0.000 0.492 18 D N 1.408 121.552 120.400 -0.426 0.000 2.198 18 D HA 0.524 5.217 4.640 0.088 0.000 0.245 18 D C -0.827 175.220 176.300 -0.423 0.000 1.079 18 D CA 0.083 53.812 54.000 -0.451 0.000 0.854 18 D CB 1.830 42.431 40.800 -0.332 0.000 1.148 18 D HN 0.538 nan 8.370 nan 0.000 0.456 19 T N 2.241 116.435 114.554 -0.599 0.000 2.841 19 T HA 0.520 4.923 4.350 0.088 0.000 0.285 19 T C -0.721 173.605 174.700 -0.623 0.000 0.991 19 T CA -0.482 61.368 62.100 -0.417 0.000 0.966 19 T CB 0.522 69.214 68.868 -0.295 0.000 0.962 19 T HN 0.106 nan 8.240 nan 0.000 0.438 20 F N 1.675 121.567 119.950 -0.097 0.000 2.569 20 F HA 0.586 5.167 4.527 0.089 0.000 0.312 20 F C 0.555 176.317 175.800 -0.063 0.000 1.109 20 F CA -0.858 57.094 58.000 -0.080 0.000 0.919 20 F CB 2.290 41.245 39.000 -0.075 0.000 1.211 20 F HN 0.523 nan 8.300 nan 0.000 0.446 21 T N -1.115 113.517 114.554 0.130 0.000 2.885 21 T HA 0.437 4.839 4.350 0.088 0.000 0.285 21 T C -0.137 174.590 174.700 0.045 0.000 1.019 21 T CA -0.782 61.351 62.100 0.055 0.000 1.010 21 T CB 1.485 70.362 68.868 0.015 0.000 1.022 21 T HN 0.598 nan 8.240 nan 0.000 0.466 22 N N 0.738 119.442 118.700 0.008 0.000 2.740 22 N HA -0.159 4.634 4.740 0.088 0.000 0.248 22 N C -0.398 175.102 175.510 -0.018 0.000 1.062 22 N CA 0.804 53.847 53.050 -0.010 0.000 0.704 22 N CB -1.328 37.159 38.487 0.000 0.000 0.968 22 N HN 0.715 nan 8.380 nan 0.000 0.547 23 S N 0.076 115.756 115.700 -0.032 0.000 2.617 23 S HA 0.201 4.724 4.470 0.088 0.000 0.269 23 S C 0.324 174.879 174.600 -0.074 0.000 1.292 23 S CA -0.566 57.597 58.200 -0.061 0.000 1.010 23 S CB 1.760 64.906 63.200 -0.088 0.000 0.944 23 S HN 0.291 nan 8.310 nan 0.000 0.536 24 E N 1.209 121.369 120.200 -0.067 0.000 2.179 24 E HA 0.361 4.764 4.350 0.088 0.000 0.275 24 E C -1.235 175.335 176.600 -0.051 0.000 0.945 24 E CA -0.672 55.697 56.400 -0.053 0.000 0.792 24 E CB 1.030 30.709 29.700 -0.034 0.000 1.125 24 E HN 0.331 nan 8.360 nan 0.000 0.397 25 V N 6.589 126.481 119.914 -0.037 0.000 2.470 25 V HA 0.010 4.183 4.120 0.088 0.000 0.276 25 V C 1.223 177.317 176.094 -0.000 0.000 1.040 25 V CA 0.311 62.604 62.300 -0.012 0.000 1.008 25 V CB 0.751 32.588 31.823 0.024 0.000 0.990 25 V HN 0.808 nan 8.190 nan 0.000 0.477 26 L N 2.633 123.855 121.223 -0.003 0.000 2.200 26 L HA 0.319 4.712 4.340 0.088 0.000 0.200 26 L C 0.600 177.477 176.870 0.011 0.000 1.072 26 L CA 0.842 55.682 54.840 -0.001 0.000 0.787 26 L CB 0.234 42.286 42.059 -0.011 0.000 0.957 26 L HN 0.697 nan 8.230 nan 0.000 0.459 27 D N -1.378 119.033 120.400 0.019 0.000 2.655 27 D HA 0.281 4.974 4.640 0.088 0.000 0.229 27 D C -1.405 174.918 176.300 0.039 0.000 1.229 27 D CA -0.480 53.536 54.000 0.027 0.000 0.807 27 D CB 1.496 42.310 40.800 0.024 0.000 1.514 27 D HN -0.180 nan 8.370 nan 0.000 0.444 28 N N 1.530 120.251 118.700 0.035 0.000 2.594 28 N HA 0.475 5.268 4.740 0.088 0.000 0.280 28 N C -2.136 173.388 175.510 0.022 0.000 1.156 28 N CA -0.307 52.762 53.050 0.033 0.000 0.831 28 N CB 0.888 39.393 38.487 0.029 0.000 1.379 28 N HN 0.470 nan 8.380 nan 0.000 0.536 29 S N 1.575 117.294 115.700 0.031 0.000 2.565 29 S HA 0.430 4.953 4.470 0.088 0.000 0.274 29 S C -0.142 174.480 174.600 0.035 0.000 1.144 29 S CA -0.840 57.374 58.200 0.024 0.000 0.849 29 S CB 0.652 63.864 63.200 0.020 0.000 1.103 29 S HN 0.464 nan 8.310 nan 0.000 0.455 30 L N 0.814 122.053 121.223 0.027 0.000 3.717 30 L HA -0.210 4.183 4.340 0.088 0.000 0.414 30 L C 1.360 178.259 176.870 0.048 0.000 1.228 30 L CA 0.657 55.516 54.840 0.031 0.000 0.918 30 L CB -2.095 39.981 42.059 0.028 0.000 1.865 30 L HN 1.879 nan 8.230 nan 0.000 0.922 31 G N -0.875 107.961 108.800 0.060 0.000 2.179 31 G HA2 -0.280 3.733 3.960 0.088 0.000 0.260 31 G HA3 -0.280 3.733 3.960 0.088 0.000 0.260 31 G C 0.163 175.172 174.900 0.181 0.000 0.977 31 G CA 0.649 45.811 45.100 0.104 0.000 0.641 31 G HN 1.158 nan 8.290 nan 0.000 0.533 32 S N -1.054 114.743 115.700 0.161 0.000 2.627 32 S HA 0.880 5.403 4.470 0.088 0.000 0.283 32 S C -0.625 174.089 174.600 0.191 0.000 1.127 32 S CA -0.845 57.478 58.200 0.205 0.000 0.863 32 S CB 2.450 65.722 63.200 0.120 0.000 1.121 32 S HN 0.434 nan 8.310 nan 0.000 0.479 33 M N 1.433 121.170 119.600 0.229 0.000 2.464 33 M HA 0.511 5.044 4.480 0.088 0.000 0.308 33 M C -0.641 175.723 176.300 0.107 0.000 1.127 33 M CA -0.452 54.948 55.300 0.167 0.000 0.913 33 M CB 2.756 35.498 32.600 0.236 0.000 1.689 33 M HN 0.821 nan 8.290 nan 0.000 0.445 34 R N 2.927 123.463 120.500 0.059 0.000 2.393 34 R HA 0.765 5.158 4.340 0.088 0.000 0.315 34 R C -1.845 174.455 176.300 -0.001 0.000 0.952 34 R CA -0.286 55.826 56.100 0.020 0.000 0.842 34 R CB 0.999 31.307 30.300 0.013 0.000 1.163 34 R HN 0.727 nan 8.270 nan 0.000 0.450 35 I N 3.197 123.749 120.570 -0.030 0.000 2.608 35 I HA 0.323 4.546 4.170 0.088 0.000 0.295 35 I C -0.711 175.345 176.117 -0.102 0.000 1.049 35 I CA -1.101 60.164 61.300 -0.058 0.000 1.063 35 I CB 2.212 40.178 38.000 -0.056 0.000 1.248 35 I HN 0.381 nan 8.210 nan 0.000 0.424 36 K N 5.366 125.708 120.400 -0.097 0.000 2.263 36 K HA 0.361 4.734 4.320 0.088 0.000 0.272 36 K C -0.802 175.711 176.600 -0.145 0.000 1.033 36 K CA -0.343 55.878 56.287 -0.110 0.000 0.884 36 K CB 0.458 32.916 32.500 -0.070 0.000 1.107 36 K HN 0.399 nan 8.250 nan 0.000 0.460 37 N N 1.719 120.282 118.700 -0.230 0.000 2.515 37 N HA 0.038 4.831 4.740 0.088 0.000 0.279 37 N C 0.573 176.015 175.510 -0.114 0.000 1.164 37 N CA 0.006 52.883 53.050 -0.288 0.000 0.982 37 N CB 1.404 39.410 38.487 -0.803 0.000 1.170 37 N HN 0.742 nan 8.380 nan 0.000 0.474 38 T N -2.730 111.811 114.554 -0.021 0.000 2.977 38 T HA -0.182 4.221 4.350 0.088 0.000 0.271 38 T C 0.763 175.493 174.700 0.050 0.000 1.105 38 T CA 1.036 63.151 62.100 0.026 0.000 1.116 38 T CB -0.212 68.686 68.868 0.051 0.000 0.878 38 T HN 0.589 nan 8.240 nan 0.000 0.509 39 D N 0.664 121.114 120.400 0.084 0.000 2.340 39 D HA 0.231 4.924 4.640 0.088 0.000 0.220 39 D C 1.641 177.991 176.300 0.083 0.000 1.039 39 D CA 0.478 54.546 54.000 0.112 0.000 0.866 39 D CB -0.675 40.248 40.800 0.205 0.000 0.913 39 D HN 0.569 nan 8.370 nan 0.000 0.523 40 G N 0.286 109.103 108.800 0.029 0.000 2.195 40 G HA2 -0.292 3.721 3.960 0.088 0.000 0.246 40 G HA3 -0.292 3.721 3.960 0.088 0.000 0.246 40 G C 0.435 175.336 174.900 0.003 0.000 0.984 40 G CA 0.413 45.523 45.100 0.017 0.000 0.633 40 G HN 0.829 nan 8.290 nan 0.000 0.525 41 S N 0.420 116.117 115.700 -0.004 0.000 2.603 41 S HA 0.731 5.254 4.470 0.088 0.000 0.268 41 S C 0.216 174.729 174.600 -0.145 0.000 1.317 41 S CA -0.593 57.584 58.200 -0.037 0.000 1.012 41 S CB 1.572 64.810 63.200 0.063 0.000 0.926 41 S HN 0.508 nan 8.310 nan 0.000 0.539 42 I N 1.948 122.413 120.570 -0.174 0.000 2.378 42 I HA 0.350 4.572 4.170 0.088 0.000 0.291 42 I C -0.078 175.920 176.117 -0.199 0.000 0.992 42 I CA -0.359 60.838 61.300 -0.171 0.000 1.154 42 I CB 1.338 39.252 38.000 -0.144 0.000 1.315 42 I HN 0.654 nan 8.210 nan 0.000 0.448 43 S N 6.284 121.890 115.700 -0.155 0.000 2.451 43 S HA 0.530 5.053 4.470 0.088 0.000 0.301 43 S C -0.493 174.053 174.600 -0.091 0.000 1.116 43 S CA -0.454 57.676 58.200 -0.117 0.000 1.093 43 S CB 1.573 64.716 63.200 -0.095 0.000 1.017 43 S HN 0.409 nan 8.310 nan 0.000 0.482 44 L N 5.965 127.122 121.223 -0.110 0.000 2.295 44 L HA 0.618 5.010 4.340 0.088 0.000 0.281 44 L C -1.254 175.631 176.870 0.025 0.000 1.018 44 L CA -0.137 54.696 54.840 -0.010 0.000 0.841 44 L CB 0.123 42.210 42.059 0.047 0.000 1.218 44 L HN 0.579 nan 8.230 nan 0.000 0.424 45 I N 6.326 126.919 120.570 0.038 0.000 2.433 45 I HA 0.425 4.648 4.170 0.088 0.000 0.292 45 I C 0.028 176.081 176.117 -0.108 0.000 1.001 45 I CA -0.825 60.444 61.300 -0.052 0.000 1.119 45 I CB 1.729 39.713 38.000 -0.026 0.000 1.289 45 I HN 0.578 nan 8.210 nan 0.000 0.438 46 I N 1.653 122.068 120.570 -0.259 0.000 2.566 46 I HA 0.536 4.759 4.170 0.088 0.000 0.303 46 I C -1.313 174.442 176.117 -0.602 0.000 0.983 46 I CA -0.319 60.851 61.300 -0.218 0.000 1.235 46 I CB 1.354 39.295 38.000 -0.098 0.000 1.386 46 I HN 0.328 nan 8.210 nan 0.000 0.494 47 F N 4.627 124.561 119.950 -0.027 0.000 2.691 47 F HA 0.404 4.983 4.527 0.087 0.000 0.371 47 F C -1.679 174.117 175.800 -0.007 0.000 1.159 47 F CA -1.286 56.680 58.000 -0.057 0.000 1.174 47 F CB 1.210 40.102 39.000 -0.180 0.000 1.419 47 F HN 0.419 nan 8.300 nan 0.000 0.514 48 P HA -0.047 nan 4.420 nan 0.000 0.229 48 P C 0.642 178.007 177.300 0.107 0.000 1.160 48 P CA 0.539 63.696 63.100 0.095 0.000 0.777 48 P CB 0.497 32.241 31.700 0.074 0.000 0.814 49 S N 1.944 117.752 115.700 0.181 0.000 2.499 49 S HA 0.232 4.754 4.470 0.088 0.000 0.275 49 S C -1.282 173.336 174.600 0.031 0.000 1.257 49 S CA -1.505 56.784 58.200 0.148 0.000 1.050 49 S CB 0.534 63.934 63.200 0.333 0.000 0.937 49 S HN -0.014 nan 8.310 nan 0.000 0.490 50 P HA -0.019 nan 4.420 nan 0.000 0.237 50 P C 0.062 177.198 177.300 -0.274 0.000 1.178 50 P CA 0.789 63.706 63.100 -0.306 0.000 0.766 50 P CB -0.069 31.335 31.700 -0.493 0.000 0.876 51 Y N -2.233 118.174 120.300 0.178 0.000 2.462 51 Y HA 0.173 4.776 4.550 0.088 0.000 0.261 51 Y C 0.839 176.904 175.900 0.274 0.000 1.146 51 Y CA -0.345 57.868 58.100 0.188 0.000 1.283 51 Y CB -0.256 38.309 38.460 0.174 0.000 1.090 51 Y HN -0.104 nan 8.280 nan 0.000 0.526 52 Y N 0.746 121.189 120.300 0.237 0.000 2.488 52 Y HA 0.607 5.212 4.550 0.091 0.000 0.330 52 Y C -1.006 174.982 175.900 0.147 0.000 1.013 52 Y CA -2.159 56.073 58.100 0.219 0.000 1.304 52 Y CB 0.799 39.450 38.460 0.318 0.000 1.098 52 Y HN -0.210 nan 8.280 nan 0.000 0.498 53 S N 7.937 123.725 115.700 0.147 0.000 2.718 53 S HA 0.430 4.953 4.470 0.088 0.000 0.294 53 S C -2.775 171.729 174.600 -0.159 0.000 1.157 53 S CA -1.154 56.974 58.200 -0.120 0.000 1.121 53 S CB 1.129 64.307 63.200 -0.037 0.000 1.015 53 S HN 0.478 nan 8.310 nan 0.000 0.479 54 P HA 0.176 nan 4.420 nan 0.000 0.263 54 P C 0.137 177.322 177.300 -0.193 0.000 1.195 54 P CA -0.082 62.897 63.100 -0.202 0.000 0.762 54 P CB 0.547 32.084 31.700 -0.272 0.000 0.799 55 A N 3.505 126.142 122.820 -0.304 0.000 2.275 55 A HA 0.148 4.521 4.320 0.088 0.000 0.212 55 A C 0.314 177.742 177.584 -0.260 0.000 1.201 55 A CA -0.202 51.678 52.037 -0.261 0.000 0.843 55 A CB -0.843 18.007 19.000 -0.251 0.000 0.873 55 A HN 0.457 nan 8.150 nan 0.000 0.492 56 F N 1.814 121.735 119.950 -0.048 0.000 2.608 56 F HA 0.247 4.826 4.527 0.087 0.000 0.380 56 F C 1.554 177.337 175.800 -0.029 0.000 1.083 56 F CA 0.801 58.783 58.000 -0.030 0.000 1.266 56 F CB 0.362 39.347 39.000 -0.024 0.000 1.076 56 F HN 0.187 nan 8.300 nan 0.000 0.574 57 T N 0.118 114.760 114.554 0.147 0.000 2.910 57 T HA 0.312 4.715 4.350 0.088 0.000 0.279 57 T C -0.203 174.546 174.700 0.082 0.000 0.989 57 T CA -1.332 60.816 62.100 0.081 0.000 0.968 57 T CB 1.056 69.950 68.868 0.043 0.000 1.135 57 T HN 0.572 nan 8.240 nan 0.000 0.562 58 K N -0.068 120.362 120.400 0.049 0.000 2.511 58 K HA 0.274 4.647 4.320 0.088 0.000 0.280 58 K C 1.432 178.053 176.600 0.035 0.000 1.008 58 K CA 1.247 57.555 56.287 0.036 0.000 1.050 58 K CB -0.649 31.865 32.500 0.023 0.000 0.889 58 K HN 1.074 nan 8.250 nan 0.000 0.484 59 G N 2.809 111.624 108.800 0.026 0.000 2.284 59 G HA2 -0.278 3.735 3.960 0.088 0.000 0.247 59 G HA3 -0.278 3.735 3.960 0.088 0.000 0.247 59 G C -0.101 174.817 174.900 0.029 0.000 1.012 59 G CA 0.243 45.356 45.100 0.021 0.000 0.618 59 G HN 0.699 nan 8.290 nan 0.000 0.521 60 E N 1.070 121.304 120.200 0.057 0.000 2.404 60 E HA 0.352 4.755 4.350 0.088 0.000 0.261 60 E C 0.148 176.750 176.600 0.005 0.000 1.074 60 E CA 0.018 56.467 56.400 0.081 0.000 0.917 60 E CB 0.444 30.270 29.700 0.212 0.000 0.965 60 E HN 0.104 nan 8.360 nan 0.000 0.433 61 K N 1.458 121.848 120.400 -0.016 0.000 2.130 61 K HA 0.397 4.770 4.320 0.088 0.000 0.268 61 K C -0.257 176.210 176.600 -0.222 0.000 0.983 61 K CA -0.475 55.763 56.287 -0.082 0.000 0.893 61 K CB 1.498 33.977 32.500 -0.036 0.000 1.066 61 K HN 0.399 nan 8.250 nan 0.000 0.450 62 V N -1.607 118.151 119.914 -0.260 0.000 3.159 62 V HA 0.561 4.734 4.120 0.088 0.000 0.308 62 V C -0.982 175.012 176.094 -0.167 0.000 1.190 62 V CA -1.095 60.972 62.300 -0.387 0.000 1.037 62 V CB 2.441 33.903 31.823 -0.602 0.000 1.060 62 V HN 0.502 nan 8.190 nan 0.000 0.437 63 D N 1.451 121.781 120.400 -0.117 0.000 2.252 63 D HA 0.777 5.470 4.640 0.088 0.000 0.245 63 D C -1.073 175.245 176.300 0.029 0.000 1.009 63 D CA -0.051 53.940 54.000 -0.014 0.000 0.870 63 D CB 1.993 42.795 40.800 0.004 0.000 1.251 63 D HN 0.485 nan 8.370 nan 0.000 0.460 64 L N 2.204 123.478 121.223 0.085 0.000 2.333 64 L HA 0.408 4.801 4.340 0.088 0.000 0.280 64 L C -0.574 176.338 176.870 0.070 0.000 1.004 64 L CA -0.489 54.422 54.840 0.119 0.000 0.820 64 L CB 1.239 43.422 42.059 0.207 0.000 1.247 64 L HN 0.215 nan 8.230 nan 0.000 0.416 65 N N 1.111 119.843 118.700 0.055 0.000 2.675 65 N HA 0.524 5.317 4.740 0.088 0.000 0.254 65 N C -0.884 174.623 175.510 -0.005 0.000 1.224 65 N CA -0.311 52.734 53.050 -0.008 0.000 0.777 65 N CB 1.723 40.225 38.487 0.026 0.000 1.256 65 N HN 0.555 nan 8.380 nan 0.000 0.531 66 T N -0.281 114.227 114.554 -0.077 0.000 2.838 66 T HA 0.510 4.913 4.350 0.088 0.000 0.292 66 T C -1.608 172.945 174.700 -0.245 0.000 1.113 66 T CA -0.622 61.428 62.100 -0.083 0.000 1.008 66 T CB 0.971 69.836 68.868 -0.006 0.000 1.259 66 T HN -0.033 nan 8.240 nan 0.000 0.520 67 K N 2.082 122.347 120.400 -0.224 0.000 2.316 67 K HA 0.498 4.871 4.320 0.088 0.000 0.251 67 K C -0.526 175.940 176.600 -0.222 0.000 0.934 67 K CA -0.808 55.230 56.287 -0.415 0.000 0.802 67 K CB 1.966 34.048 32.500 -0.696 0.000 1.171 67 K HN 0.550 nan 8.250 nan 0.000 0.426 68 R N 1.984 122.344 120.500 -0.234 0.000 2.390 68 R HA 0.260 4.653 4.340 0.088 0.000 0.291 68 R C 1.350 177.696 176.300 0.077 0.000 1.070 68 R CA -0.089 55.986 56.100 -0.041 0.000 1.014 68 R CB 0.352 30.635 30.300 -0.029 0.000 1.007 68 R HN 0.648 nan 8.270 nan 0.000 0.466 69 I N -2.148 118.521 120.570 0.165 0.000 4.057 69 I HA 0.271 4.494 4.170 0.088 0.000 0.334 69 I C -0.069 176.140 176.117 0.154 0.000 1.308 69 I CA 0.054 61.477 61.300 0.206 0.000 1.125 69 I CB 0.220 38.294 38.000 0.122 0.000 1.034 69 I HN 0.158 nan 8.210 nan 0.000 0.401 70 K N 1.541 122.049 120.400 0.179 0.000 2.522 70 K HA 0.502 4.875 4.320 0.088 0.000 0.275 70 K C -0.944 175.790 176.600 0.224 0.000 1.006 70 K CA -0.762 55.609 56.287 0.141 0.000 0.890 70 K CB 1.877 34.388 32.500 0.018 0.000 1.475 70 K HN -0.117 nan 8.250 nan 0.000 0.441 71 K N 1.283 121.795 120.400 0.187 0.000 2.322 71 K HA 0.239 4.612 4.320 0.088 0.000 0.283 71 K C -0.139 176.699 176.600 0.396 0.000 1.042 71 K CA -0.068 56.356 56.287 0.229 0.000 0.958 71 K CB 0.718 33.319 32.500 0.168 0.000 0.984 71 K HN 0.471 nan 8.250 nan 0.000 0.473 72 S N 2.870 118.806 115.700 0.393 0.000 2.572 72 S HA 0.045 4.568 4.470 0.088 0.000 0.279 72 S C 0.090 175.049 174.600 0.597 0.000 1.341 72 S CA -0.486 57.994 58.200 0.468 0.000 1.043 72 S CB 0.613 64.033 63.200 0.367 0.000 0.887 72 S HN 0.325 nan 8.310 nan 0.000 0.516 73 Q N 1.699 121.809 119.800 0.517 0.000 2.312 73 Q HA 0.277 4.670 4.340 0.088 0.000 0.263 73 Q C -0.919 175.087 176.000 0.010 0.000 0.995 73 Q CA -0.562 55.421 55.803 0.301 0.000 0.853 73 Q CB 1.490 30.396 28.738 0.280 0.000 1.300 73 Q HN 0.699 nan 8.270 nan 0.000 0.448 74 H N 1.777 120.522 119.070 -0.542 0.000 2.690 74 H HA 0.221 4.830 4.556 0.088 0.000 0.289 74 H C -0.192 174.850 175.328 -0.477 0.000 1.089 74 H CA -0.178 55.256 56.048 -1.023 0.000 1.299 74 H CB 0.338 29.227 29.762 -1.454 0.000 1.405 74 H HN 0.613 nan 8.280 nan 0.000 0.463 75 T N 1.022 115.262 114.554 -0.524 0.000 2.748 75 T HA 0.039 4.442 4.350 0.088 0.000 0.304 75 T C 1.424 175.867 174.700 -0.429 0.000 1.041 75 T CA -0.160 61.723 62.100 -0.362 0.000 1.033 75 T CB 0.740 69.463 68.868 -0.242 0.000 0.995 75 T HN 0.528 nan 8.240 nan 0.000 0.536 76 S N -0.433 115.113 115.700 -0.257 0.000 2.474 76 S HA -0.047 4.476 4.470 0.088 0.000 0.235 76 S C 1.602 176.077 174.600 -0.208 0.000 0.997 76 S CA 0.816 58.891 58.200 -0.208 0.000 0.949 76 S CB -0.393 62.730 63.200 -0.129 0.000 0.766 76 S HN 0.872 nan 8.310 nan 0.000 0.517 77 E N 0.633 120.701 120.200 -0.220 0.000 2.489 77 E HA 0.160 4.563 4.350 0.088 0.000 0.193 77 E C 1.122 177.591 176.600 -0.220 0.000 1.057 77 E CA 0.310 56.604 56.400 -0.177 0.000 0.866 77 E CB -0.223 29.395 29.700 -0.136 0.000 0.916 77 E HN 0.505 nan 8.360 nan 0.000 0.500 78 G N 0.903 109.471 108.800 -0.386 0.000 2.143 78 G HA2 -0.241 3.772 3.960 0.088 0.000 0.249 78 G HA3 -0.241 3.772 3.960 0.088 0.000 0.249 78 G C 0.255 174.940 174.900 -0.359 0.000 0.981 78 G CA 0.619 45.451 45.100 -0.446 0.000 0.665 78 G HN 0.295 nan 8.290 nan 0.000 0.528 79 T N 0.033 114.371 114.554 -0.361 0.000 2.829 79 T HA 0.497 4.899 4.350 0.088 0.000 0.282 79 T C -0.167 174.414 174.700 -0.198 0.000 0.990 79 T CA -0.243 61.749 62.100 -0.180 0.000 1.028 79 T CB 1.133 69.924 68.868 -0.129 0.000 0.951 79 T HN 0.295 nan 8.240 nan 0.000 0.460 80 W N 2.690 123.958 121.300 -0.053 0.000 2.315 80 W HA 0.581 5.295 4.660 0.090 0.000 0.316 80 W C -0.153 176.115 176.519 -0.418 0.000 1.211 80 W CA -0.698 56.554 57.345 -0.154 0.000 1.201 80 W CB 0.629 29.984 29.460 -0.175 0.000 1.184 80 W HN 0.385 nan 8.180 nan 0.000 0.544 81 I N 4.810 125.273 120.570 -0.178 0.000 2.418 81 I HA 0.200 4.422 4.170 0.088 0.000 0.287 81 I C -0.272 175.411 176.117 -0.724 0.000 1.008 81 I CA -1.059 59.975 61.300 -0.443 0.000 1.104 81 I CB 1.090 38.903 38.000 -0.312 0.000 1.264 81 I HN 0.300 nan 8.210 nan 0.000 0.438 82 H N 5.927 124.692 119.070 -0.508 0.000 2.499 82 H HA 0.453 5.063 4.556 0.089 0.000 0.340 82 H C -1.192 173.675 175.328 -0.769 0.000 1.148 82 H CA -0.598 55.168 56.048 -0.470 0.000 1.215 82 H CB 1.742 31.390 29.762 -0.190 0.000 1.529 82 H HN 0.318 nan 8.280 nan 0.000 0.510 83 F N 1.800 121.837 119.950 0.144 0.000 2.430 83 F HA 0.328 4.908 4.527 0.088 0.000 0.362 83 F C 0.461 176.281 175.800 0.033 0.000 1.103 83 F CA -0.580 57.458 58.000 0.063 0.000 1.045 83 F CB 1.121 40.151 39.000 0.049 0.000 1.276 83 F HN 0.320 nan 8.300 nan 0.000 0.444 84 Q N 2.349 122.196 119.800 0.079 0.000 2.495 84 Q HA 0.736 5.129 4.340 0.088 0.000 0.283 84 Q C -1.318 174.632 176.000 -0.084 0.000 1.097 84 Q CA -1.250 54.553 55.803 -0.001 0.000 0.836 84 Q CB 3.559 32.279 28.738 -0.029 0.000 1.426 84 Q HN 0.673 nan 8.270 nan 0.000 0.459 85 I N 0.344 120.830 120.570 -0.141 0.000 2.499 85 I HA 0.442 4.665 4.170 0.088 0.000 0.288 85 I C -0.526 175.447 176.117 -0.240 0.000 1.048 85 I CA 0.111 61.236 61.300 -0.291 0.000 1.062 85 I CB 1.494 39.254 38.000 -0.400 0.000 1.238 85 I HN 0.797 nan 8.210 nan 0.000 0.426 86 S N 4.540 119.928 115.700 -0.519 0.000 3.307 86 S HA -0.146 4.376 4.470 0.088 0.000 0.634 86 S C 0.732 175.445 174.600 0.188 0.000 2.711 86 S CA 1.304 59.400 58.200 -0.173 0.000 2.940 86 S CB -1.367 62.114 63.200 0.469 0.000 0.331 86 S HN 2.606 nan 8.310 nan 0.000 1.766 87 G N -0.857 108.242 108.800 0.499 0.000 2.225 87 G HA2 -0.117 3.896 3.960 0.088 0.000 0.264 87 G HA3 -0.117 3.896 3.960 0.088 0.000 0.264 87 G C -0.096 175.019 174.900 0.358 0.000 1.060 87 G CA 0.292 45.614 45.100 0.368 0.000 0.833 87 G HN 1.482 nan 8.290 nan 0.000 0.498 88 V N 1.269 121.508 119.914 0.542 0.000 2.384 88 V HA 0.833 5.006 4.120 0.088 0.000 0.287 88 V C 0.615 176.927 176.094 0.363 0.000 1.020 88 V CA 0.337 62.859 62.300 0.370 0.000 0.850 88 V CB 1.664 33.721 31.823 0.389 0.000 0.987 88 V HN 0.867 nan 8.190 nan 0.000 0.436 89 T N 1.137 115.795 114.554 0.174 0.000 2.864 89 T HA 0.534 4.937 4.350 0.088 0.000 0.289 89 T C -0.250 174.489 174.700 0.064 0.000 1.082 89 T CA -1.022 61.203 62.100 0.208 0.000 1.009 89 T CB 1.657 70.614 68.868 0.148 0.000 1.234 89 T HN 0.612 nan 8.240 nan 0.000 0.526 90 N N -0.176 118.674 118.700 0.250 0.000 2.263 90 N HA 0.172 4.965 4.740 0.088 0.000 0.239 90 N C 1.015 176.554 175.510 0.048 0.000 1.317 90 N CA 0.182 53.344 53.050 0.187 0.000 0.909 90 N CB -0.360 38.301 38.487 0.291 0.000 1.171 90 N HN 0.885 nan 8.380 nan 0.000 0.492 91 T N -4.835 109.741 114.554 0.037 0.000 3.086 91 T HA 0.111 4.514 4.350 0.088 0.000 0.250 91 T C -0.077 174.641 174.700 0.030 0.000 1.074 91 T CA -0.384 61.725 62.100 0.016 0.000 0.988 91 T CB -0.676 68.192 68.868 -0.000 0.000 0.988 91 T HN 0.539 nan 8.240 nan 0.000 0.530 92 E N 2.424 122.652 120.200 0.047 0.000 2.480 92 E HA 0.149 4.552 4.350 0.088 0.000 0.258 92 E C -0.257 176.361 176.600 0.030 0.000 0.984 92 E CA 0.111 56.534 56.400 0.039 0.000 0.930 92 E CB 0.457 30.185 29.700 0.046 0.000 0.936 92 E HN 0.221 nan 8.360 nan 0.000 0.466 93 K N 2.906 123.319 120.400 0.022 0.000 2.259 93 K HA 0.393 4.766 4.320 0.088 0.000 0.252 93 K C -0.002 176.608 176.600 0.016 0.000 0.936 93 K CA -0.780 55.517 56.287 0.017 0.000 0.810 93 K CB 1.604 34.109 32.500 0.008 0.000 1.143 93 K HN 0.369 nan 8.250 nan 0.000 0.427 94 L N 2.965 124.198 121.223 0.016 0.000 2.467 94 L HA 0.086 4.479 4.340 0.088 0.000 0.270 94 L C -1.011 175.865 176.870 0.010 0.000 1.205 94 L CA -1.343 53.506 54.840 0.015 0.000 0.828 94 L CB -0.086 41.984 42.059 0.019 0.000 1.101 94 L HN 0.382 nan 8.230 nan 0.000 0.479 95 P HA -0.113 nan 4.420 nan 0.000 0.216 95 P C -0.133 177.168 177.300 0.002 0.000 1.153 95 P CA 1.275 64.379 63.100 0.006 0.000 0.858 95 P CB 0.115 31.819 31.700 0.007 0.000 0.789 96 T N -6.719 107.837 114.554 0.004 0.000 2.894 96 T HA 0.514 4.917 4.350 0.088 0.000 0.309 96 T C -3.152 171.549 174.700 0.002 0.000 1.208 96 T CA -2.447 59.652 62.100 -0.001 0.000 1.016 96 T CB 1.418 70.285 68.868 -0.001 0.000 1.192 96 T HN -0.352 nan 8.240 nan 0.000 0.491 97 P HA 0.356 nan 4.420 nan 0.000 0.266 97 P C -0.450 176.857 177.300 0.010 0.000 1.195 97 P CA -0.427 62.669 63.100 -0.008 0.000 0.768 97 P CB 0.223 31.895 31.700 -0.045 0.000 0.838 98 I N -1.355 119.241 120.570 0.044 0.000 2.846 98 I HA 0.630 4.853 4.170 0.088 0.000 0.307 98 I C -0.401 175.776 176.117 0.101 0.000 1.053 98 I CA -1.567 59.767 61.300 0.058 0.000 1.050 98 I CB 2.402 40.433 38.000 0.052 0.000 1.239 98 I HN 0.186 nan 8.210 nan 0.000 0.439 99 E N 4.964 125.219 120.200 0.091 0.000 2.146 99 E HA 0.490 4.893 4.350 0.088 0.000 0.282 99 E C -1.320 175.385 176.600 0.174 0.000 0.989 99 E CA -0.573 55.907 56.400 0.132 0.000 0.799 99 E CB 1.527 31.301 29.700 0.124 0.000 1.088 99 E HN 0.618 nan 8.360 nan 0.000 0.397 100 L N 5.091 126.464 121.223 0.249 0.000 2.331 100 L HA 0.303 4.696 4.340 0.088 0.000 0.278 100 L C -1.954 175.139 176.870 0.371 0.000 1.106 100 L CA -2.328 52.629 54.840 0.194 0.000 0.824 100 L CB 0.942 42.980 42.059 -0.035 0.000 1.142 100 L HN 0.507 nan 8.230 nan 0.000 0.443 101 P HA 0.060 nan 4.420 nan 0.000 0.266 101 P C -0.796 176.541 177.300 0.063 0.000 1.419 101 P CA -0.215 62.960 63.100 0.125 0.000 1.112 101 P CB 0.219 31.957 31.700 0.063 0.000 1.438 102 L N 4.596 125.816 121.223 -0.006 0.000 2.276 102 L HA 0.377 4.770 4.340 0.088 0.000 0.286 102 L C -0.304 176.410 176.870 -0.260 0.000 1.024 102 L CA -0.370 54.313 54.840 -0.262 0.000 0.826 102 L CB 0.536 42.114 42.059 -0.802 0.000 1.211 102 L HN 0.082 nan 8.230 nan 0.000 0.422 103 K N 4.545 124.830 120.400 -0.193 0.000 2.235 103 K HA 0.685 5.058 4.320 0.088 0.000 0.266 103 K C -1.188 175.275 176.600 -0.228 0.000 0.980 103 K CA -0.710 55.477 56.287 -0.167 0.000 0.849 103 K CB 2.203 34.646 32.500 -0.095 0.000 1.098 103 K HN 0.371 nan 8.250 nan 0.000 0.445 104 V N 3.118 122.875 119.914 -0.262 0.000 2.555 104 V HA 0.382 4.555 4.120 0.088 0.000 0.302 104 V C -0.458 175.478 176.094 -0.263 0.000 1.038 104 V CA -0.929 61.159 62.300 -0.353 0.000 0.887 104 V CB 1.697 33.154 31.823 -0.609 0.000 0.991 104 V HN 0.667 nan 8.190 nan 0.000 0.434 105 K N 2.777 123.021 120.400 -0.259 0.000 2.324 105 K HA 0.785 5.158 4.320 0.088 0.000 0.253 105 K C -1.597 174.879 176.600 -0.205 0.000 0.932 105 K CA -0.682 55.499 56.287 -0.176 0.000 0.799 105 K CB 2.545 34.976 32.500 -0.115 0.000 1.154 105 K HN 0.437 nan 8.250 nan 0.000 0.425 106 V N 3.511 123.322 119.914 -0.171 0.000 2.409 106 V HA 0.204 4.377 4.120 0.088 0.000 0.290 106 V C -0.230 175.776 176.094 -0.146 0.000 1.017 106 V CA -0.637 61.513 62.300 -0.251 0.000 0.841 106 V CB 0.759 32.411 31.823 -0.284 0.000 1.003 106 V HN 0.959 nan 8.190 nan 0.000 0.426 107 H N 3.675 122.719 119.070 -0.043 0.000 2.770 107 H HA -0.230 4.380 4.556 0.090 0.000 0.309 107 H C 1.495 176.812 175.328 -0.019 0.000 1.206 107 H CA 0.587 56.621 56.048 -0.022 0.000 1.147 107 H CB -0.865 28.887 29.762 -0.017 0.000 1.422 107 H HN 1.339 nan 8.280 nan 0.000 0.420 108 G N -0.777 108.071 108.800 0.080 0.000 2.284 108 G HA2 -0.332 3.681 3.960 0.088 0.000 0.247 108 G HA3 -0.332 3.681 3.960 0.088 0.000 0.247 108 G C 0.253 175.160 174.900 0.013 0.000 1.012 108 G CA 0.545 45.669 45.100 0.041 0.000 0.618 108 G HN 0.315 nan 8.290 nan 0.000 0.521 109 K N 1.450 121.854 120.400 0.007 0.000 2.156 109 K HA 0.424 4.797 4.320 0.088 0.000 0.271 109 K C -0.279 176.298 176.600 -0.040 0.000 0.995 109 K CA -0.697 55.583 56.287 -0.011 0.000 0.890 109 K CB 1.701 34.200 32.500 -0.001 0.000 1.073 109 K HN 0.360 nan 8.250 nan 0.000 0.454 110 D N 0.629 121.006 120.400 -0.039 0.000 2.449 110 D HA -0.062 4.631 4.640 0.088 0.000 0.236 110 D C -0.665 175.605 176.300 -0.051 0.000 1.149 110 D CA 0.835 54.802 54.000 -0.055 0.000 0.878 110 D CB 0.618 41.392 40.800 -0.043 0.000 1.198 110 D HN 0.312 nan 8.370 nan 0.000 0.446 111 S N 3.216 118.880 115.700 -0.060 0.000 2.779 111 S HA 0.420 4.943 4.470 0.088 0.000 0.293 111 S C -2.773 171.849 174.600 0.036 0.000 1.150 111 S CA -1.414 56.783 58.200 -0.005 0.000 1.057 111 S CB 1.174 64.391 63.200 0.027 0.000 1.021 111 S HN 0.327 nan 8.310 nan 0.000 0.485 112 P HA 0.149 nan 4.420 nan 0.000 0.268 112 P C -0.320 176.975 177.300 -0.007 0.000 1.205 112 P CA -0.288 62.803 63.100 -0.015 0.000 0.771 112 P CB 0.510 32.185 31.700 -0.042 0.000 0.858 113 L N 2.758 123.965 121.223 -0.027 0.000 2.466 113 L HA 0.378 4.771 4.340 0.088 0.000 0.257 113 L C 1.054 177.847 176.870 -0.129 0.000 1.189 113 L CA -0.119 54.691 54.840 -0.050 0.000 0.813 113 L CB 0.054 42.083 42.059 -0.051 0.000 1.118 113 L HN 0.338 nan 8.230 nan 0.000 0.471 114 K N 1.727 122.022 120.400 -0.176 0.000 2.616 114 K HA 0.281 4.654 4.320 0.088 0.000 0.255 114 K C -1.633 174.820 176.600 -0.246 0.000 0.995 114 K CA -0.783 55.286 56.287 -0.362 0.000 0.860 114 K CB 1.690 33.857 32.500 -0.556 0.000 1.264 114 K HN 0.442 nan 8.250 nan 0.000 0.451 115 Y N -0.798 119.537 120.300 0.059 0.000 3.892 115 Y HA -0.244 4.358 4.550 0.086 0.000 0.231 115 Y C -0.773 175.227 175.900 0.167 0.000 1.266 115 Y CA 0.353 58.495 58.100 0.069 0.000 1.856 115 Y CB -1.854 36.624 38.460 0.029 0.000 1.578 115 Y HN 0.755 nan 8.280 nan 0.000 0.669 116 W N 4.529 125.870 121.300 0.068 0.000 2.422 116 W HA 0.464 5.136 4.660 0.021 0.000 0.349 116 W C -2.065 174.444 176.519 -0.016 0.000 1.062 116 W CA -1.794 55.574 57.345 0.037 0.000 1.497 116 W CB 0.818 30.307 29.460 0.047 0.000 1.407 116 W HN 0.027 nan 8.180 nan 0.000 0.393 117 P HA -0.009 nan 4.420 nan 0.000 0.268 117 P C -0.297 176.449 177.300 -0.923 0.000 1.208 117 P CA 0.378 63.133 63.100 -0.574 0.000 0.777 117 P CB 0.707 32.053 31.700 -0.589 0.000 0.875 118 K N 1.345 121.385 120.400 -0.600 0.000 2.107 118 K HA 0.418 4.791 4.320 0.088 0.000 0.251 118 K C -0.350 175.864 176.600 -0.643 0.000 1.012 118 K CA -0.088 55.938 56.287 -0.435 0.000 0.920 118 K CB 0.331 32.718 32.500 -0.189 0.000 1.033 118 K HN 0.330 nan 8.250 nan 0.000 0.478 119 F N 0.939 120.761 119.950 -0.214 0.000 2.482 119 F HA 0.143 4.704 4.527 0.057 0.000 0.331 119 F C 1.055 176.790 175.800 -0.108 0.000 1.115 119 F CA -0.860 57.038 58.000 -0.171 0.000 0.955 119 F CB 1.402 40.296 39.000 -0.176 0.000 1.136 119 F HN 0.541 nan 8.300 nan 0.000 0.452 120 D N 0.048 120.484 120.400 0.059 0.000 2.433 120 D HA 0.054 4.746 4.640 0.088 0.000 0.211 120 D C -0.018 176.304 176.300 0.038 0.000 1.114 120 D CA 0.064 54.080 54.000 0.027 0.000 0.837 120 D CB 0.159 40.949 40.800 -0.017 0.000 0.984 120 D HN 0.344 nan 8.370 nan 0.000 0.505 121 K N 0.637 121.075 120.400 0.063 0.000 2.172 121 K HA 0.182 4.555 4.320 0.088 0.000 0.276 121 K C 0.842 177.463 176.600 0.035 0.000 1.013 121 K CA -0.575 55.740 56.287 0.046 0.000 0.913 121 K CB 2.323 34.853 32.500 0.050 0.000 1.055 121 K HN -0.257 nan 8.250 nan 0.000 0.461 122 K N 2.362 122.778 120.400 0.028 0.000 2.026 122 K HA -0.175 4.198 4.320 0.088 0.000 0.208 122 K C 0.255 176.861 176.600 0.010 0.000 1.048 122 K CA 1.575 57.873 56.287 0.019 0.000 0.929 122 K CB 0.157 32.673 32.500 0.027 0.000 0.713 122 K HN 0.644 nan 8.250 nan 0.000 0.439 123 Q N 0.048 119.863 119.800 0.024 0.000 2.342 123 Q HA 0.543 4.936 4.340 0.088 0.000 0.267 123 Q C -1.142 174.867 176.000 0.014 0.000 1.038 123 Q CA -0.849 54.962 55.803 0.013 0.000 0.832 123 Q CB 1.800 30.558 28.738 0.035 0.000 1.323 123 Q HN 0.091 nan 8.270 nan 0.000 0.448 124 L N 1.522 122.730 121.223 -0.024 0.000 2.422 124 L HA 0.776 5.169 4.340 0.088 0.000 0.264 124 L C -0.496 176.342 176.870 -0.054 0.000 0.984 124 L CA -1.333 53.497 54.840 -0.017 0.000 0.819 124 L CB 2.282 44.319 42.059 -0.037 0.000 1.330 124 L HN 0.960 nan 8.230 nan 0.000 0.410 125 A N 2.067 124.880 122.820 -0.011 0.000 2.445 125 A HA 0.321 4.694 4.320 0.088 0.000 0.242 125 A C 1.095 178.621 177.584 -0.097 0.000 1.075 125 A CA -0.067 51.934 52.037 -0.059 0.000 0.777 125 A CB 0.187 19.256 19.000 0.116 0.000 1.013 125 A HN 0.786 nan 8.150 nan 0.000 0.493 126 I N 1.618 122.101 120.570 -0.144 0.000 2.286 126 I HA -0.275 3.948 4.170 0.088 0.000 0.248 126 I C 2.629 178.584 176.117 -0.271 0.000 1.115 126 I CA 1.935 63.153 61.300 -0.137 0.000 1.392 126 I CB -0.266 37.724 38.000 -0.018 0.000 1.065 126 I HN 0.853 nan 8.210 nan 0.000 0.418 127 S N -0.400 115.099 115.700 -0.335 0.000 2.402 127 S HA -0.156 4.366 4.470 0.088 0.000 0.229 127 S C 1.947 176.467 174.600 -0.135 0.000 1.021 127 S CA 1.634 59.464 58.200 -0.618 0.000 0.974 127 S CB -0.844 62.259 63.200 -0.163 0.000 0.800 127 S HN 0.363 nan 8.310 nan 0.000 0.484 128 T N 2.866 117.423 114.554 0.004 0.000 2.737 128 T HA 0.150 4.553 4.350 0.088 0.000 0.265 128 T C 1.716 176.471 174.700 0.092 0.000 1.038 128 T CA 1.299 63.458 62.100 0.099 0.000 1.144 128 T CB -0.513 68.407 68.868 0.087 0.000 0.866 128 T HN 0.283 nan 8.240 nan 0.000 0.434 129 L N 0.905 122.095 121.223 -0.056 0.000 2.046 129 L HA -0.145 4.247 4.340 0.088 0.000 0.208 129 L C 2.517 179.246 176.870 -0.235 0.000 1.077 129 L CA 1.648 56.391 54.840 -0.163 0.000 0.747 129 L CB -0.518 41.344 42.059 -0.328 0.000 0.896 129 L HN 0.314 nan 8.230 nan 0.000 0.432 130 D N -0.147 120.135 120.400 -0.197 0.000 2.092 130 D HA -0.318 4.375 4.640 0.088 0.000 0.193 130 D C 2.041 178.486 176.300 0.241 0.000 0.994 130 D CA 1.507 55.535 54.000 0.048 0.000 0.828 130 D CB -0.164 40.727 40.800 0.151 0.000 0.963 130 D HN 0.253 nan 8.370 nan 0.000 0.450 131 F N 0.704 120.810 119.950 0.260 0.000 2.234 131 F HA -0.032 4.548 4.527 0.089 0.000 0.299 131 F C 1.926 177.907 175.800 0.302 0.000 1.087 131 F CA 0.931 59.196 58.000 0.441 0.000 1.340 131 F CB 0.001 39.181 39.000 0.301 0.000 1.031 131 F HN -0.170 nan 8.300 nan 0.000 0.500 132 K N 0.906 121.432 120.400 0.210 0.000 2.026 132 K HA -0.137 4.235 4.320 0.088 0.000 0.208 132 K C 2.198 178.927 176.600 0.214 0.000 1.048 132 K CA 1.846 58.245 56.287 0.187 0.000 0.929 132 K CB -0.814 31.880 32.500 0.323 0.000 0.713 132 K HN 0.396 nan 8.250 nan 0.000 0.439 133 I N 0.893 121.524 120.570 0.101 0.000 2.113 133 I HA -0.296 3.927 4.170 0.088 0.000 0.238 133 I C 2.529 178.576 176.117 -0.116 0.000 1.070 133 I CA 1.375 62.637 61.300 -0.063 0.000 1.332 133 I CB -0.276 37.490 38.000 -0.390 0.000 1.044 133 I HN 0.143 nan 8.210 nan 0.000 0.402 134 R N -0.448 119.969 120.500 -0.139 0.000 2.096 134 R HA -0.223 4.170 4.340 0.088 0.000 0.235 134 R C 2.328 178.536 176.300 -0.154 0.000 1.127 134 R CA 1.596 57.563 56.100 -0.221 0.000 0.968 134 R CB -0.740 29.228 30.300 -0.554 0.000 0.861 134 R HN 0.451 nan 8.270 nan 0.000 0.440 135 H N 1.179 120.083 119.070 -0.278 0.000 2.353 135 H HA -0.177 4.430 4.556 0.085 0.000 0.300 135 H C 2.284 177.561 175.328 -0.086 0.000 1.090 135 H CA 2.156 58.041 56.048 -0.272 0.000 1.327 135 H CB 0.020 29.413 29.762 -0.616 0.000 1.383 135 H HN 0.101 nan 8.280 nan 0.000 0.508 136 Q N 0.551 120.359 119.800 0.012 0.000 2.050 136 Q HA -0.103 4.290 4.340 0.088 0.000 0.202 136 Q C 2.265 178.259 176.000 -0.010 0.000 0.980 136 Q CA 2.049 57.883 55.803 0.052 0.000 0.840 136 Q CB -0.575 28.246 28.738 0.139 0.000 0.898 136 Q HN 0.641 nan 8.270 nan 0.000 0.424 137 L N 0.381 121.565 121.223 -0.065 0.000 2.079 137 L HA -0.166 4.227 4.340 0.088 0.000 0.210 137 L C 2.610 179.420 176.870 -0.100 0.000 1.081 137 L CA 1.785 56.589 54.840 -0.060 0.000 0.752 137 L CB -1.155 40.763 42.059 -0.235 0.000 0.896 137 L HN 0.515 nan 8.230 nan 0.000 0.433 138 T N -3.901 110.556 114.554 -0.163 0.000 2.896 138 T HA -0.115 4.288 4.350 0.088 0.000 0.263 138 T C 1.858 176.481 174.700 -0.128 0.000 1.050 138 T CA 0.468 62.486 62.100 -0.137 0.000 1.140 138 T CB -0.083 68.766 68.868 -0.033 0.000 0.877 138 T HN 0.198 nan 8.240 nan 0.000 0.457 139 Q N 1.442 121.123 119.800 -0.199 0.000 2.123 139 Q HA 0.009 4.401 4.340 0.088 0.000 0.199 139 Q C 2.599 178.531 176.000 -0.115 0.000 0.966 139 Q CA 2.069 57.775 55.803 -0.161 0.000 0.845 139 Q CB -0.753 27.856 28.738 -0.215 0.000 0.907 139 Q HN 0.855 nan 8.270 nan 0.000 0.439 140 T N -3.483 110.973 114.554 -0.164 0.000 2.990 140 T HA 0.074 4.476 4.350 0.088 0.000 0.249 140 T C 1.195 175.603 174.700 -0.486 0.000 1.039 140 T CA 0.023 61.932 62.100 -0.318 0.000 1.036 140 T CB -0.011 68.602 68.868 -0.424 0.000 0.994 140 T HN 0.270 nan 8.240 nan 0.000 0.489 141 H N 0.561 119.542 119.070 -0.149 0.000 2.755 141 H HA 0.398 5.004 4.556 0.083 0.000 0.273 141 H C 1.803 177.034 175.328 -0.162 0.000 1.055 141 H CA 0.142 56.090 56.048 -0.166 0.000 1.191 141 H CB 0.658 30.298 29.762 -0.204 0.000 1.536 141 H HN 0.559 nan 8.280 nan 0.000 0.529 142 G N 1.907 110.671 108.800 -0.060 0.000 2.153 142 G HA2 -0.299 3.714 3.960 0.088 0.000 0.252 142 G HA3 -0.299 3.714 3.960 0.088 0.000 0.252 142 G C 0.213 175.059 174.900 -0.090 0.000 0.994 142 G CA 0.291 45.354 45.100 -0.061 0.000 0.698 142 G HN 0.318 nan 8.290 nan 0.000 0.521 143 L N -0.215 120.900 121.223 -0.180 0.000 2.540 143 L HA 0.411 4.804 4.340 0.088 0.000 0.276 143 L C 1.421 178.096 176.870 -0.325 0.000 1.212 143 L CA 0.900 55.504 54.840 -0.393 0.000 0.893 143 L CB -0.430 41.245 42.059 -0.640 0.000 1.138 143 L HN 0.662 nan 8.230 nan 0.000 0.491 144 Y N 1.976 122.301 120.300 0.041 0.000 4.929 144 Y HA -0.327 4.277 4.550 0.090 0.000 0.253 144 Y C 1.756 177.691 175.900 0.059 0.000 0.946 144 Y CA 1.355 59.496 58.100 0.067 0.000 1.905 144 Y CB -1.763 36.761 38.460 0.106 0.000 1.400 144 Y HN 0.670 nan 8.280 nan 0.000 0.531 145 R N 0.718 121.299 120.500 0.135 0.000 2.246 145 R HA 0.243 4.636 4.340 0.088 0.000 0.199 145 R C 0.493 176.839 176.300 0.076 0.000 0.984 145 R CA 0.945 57.102 56.100 0.095 0.000 1.015 145 R CB 0.369 30.698 30.300 0.048 0.000 0.930 145 R HN 0.383 nan 8.270 nan 0.000 0.475 146 S N -1.494 114.251 115.700 0.076 0.000 2.556 146 S HA 0.132 4.655 4.470 0.088 0.000 0.271 146 S C 0.631 175.283 174.600 0.086 0.000 1.135 146 S CA -0.736 57.506 58.200 0.070 0.000 0.858 146 S CB 1.836 65.067 63.200 0.052 0.000 1.114 146 S HN 0.068 nan 8.310 nan 0.000 0.468 147 S N 0.129 115.877 115.700 0.080 0.000 2.469 147 S HA -0.150 4.373 4.470 0.088 0.000 0.238 147 S C 0.956 175.611 174.600 0.092 0.000 0.998 147 S CA 1.210 59.459 58.200 0.082 0.000 0.957 147 S CB -0.792 62.445 63.200 0.061 0.000 0.764 147 S HN 0.884 nan 8.310 nan 0.000 0.514 148 D N 0.757 121.223 120.400 0.110 0.000 2.340 148 D HA 0.079 4.772 4.640 0.088 0.000 0.217 148 D C -0.032 176.414 176.300 0.244 0.000 1.081 148 D CA -0.097 54.006 54.000 0.171 0.000 0.842 148 D CB -0.043 40.885 40.800 0.214 0.000 0.934 148 D HN 0.410 nan 8.370 nan 0.000 0.511 149 K N 0.553 121.027 120.400 0.124 0.000 2.992 149 K HA 0.166 4.539 4.320 0.088 0.000 0.178 149 K C 0.001 176.634 176.600 0.056 0.000 1.122 149 K CA -0.118 56.194 56.287 0.040 0.000 0.926 149 K CB 1.169 33.633 32.500 -0.059 0.000 1.121 149 K HN 0.024 nan 8.250 nan 0.000 0.610 150 T N -3.343 111.282 114.554 0.118 0.000 3.058 150 T HA 0.276 4.679 4.350 0.088 0.000 0.278 150 T C 0.728 175.563 174.700 0.225 0.000 0.974 150 T CA -0.135 62.101 62.100 0.227 0.000 0.893 150 T CB 0.870 69.858 68.868 0.201 0.000 1.138 150 T HN 0.331 nan 8.240 nan 0.000 0.529 151 G N -1.052 107.824 108.800 0.127 0.000 2.921 151 G HA2 0.758 4.771 3.960 0.088 0.000 0.291 151 G HA3 0.758 4.771 3.960 0.088 0.000 0.291 151 G C -0.093 174.845 174.900 0.064 0.000 1.370 151 G CA -0.362 44.809 45.100 0.117 0.000 0.847 151 G HN 1.035 nan 8.290 nan 0.000 0.532 152 G N -1.705 107.152 108.800 0.094 0.000 2.265 152 G HA2 0.576 4.589 3.960 0.088 0.000 0.246 152 G HA3 0.576 4.589 3.960 0.088 0.000 0.246 152 G C -0.932 174.079 174.900 0.186 0.000 1.299 152 G CA 0.537 45.700 45.100 0.104 0.000 1.117 152 G HN 2.398 nan 8.290 nan 0.000 0.485 153 Y N -2.443 117.842 120.300 -0.025 0.000 2.741 153 Y HA 0.712 5.316 4.550 0.089 0.000 0.339 153 Y C -1.126 174.804 175.900 0.050 0.000 1.226 153 Y CA -1.707 56.363 58.100 -0.051 0.000 1.072 153 Y CB 0.438 38.853 38.460 -0.076 0.000 1.331 153 Y HN 1.500 nan 8.280 nan 0.000 0.453 154 W N 1.780 123.122 121.300 0.069 0.000 2.844 154 W HA 0.829 5.549 4.660 0.100 0.000 0.340 154 W C -1.967 174.677 176.519 0.209 0.000 1.093 154 W CA -1.253 56.081 57.345 -0.019 0.000 1.212 154 W CB 2.284 31.711 29.460 -0.055 0.000 1.422 154 W HN 0.886 nan 8.180 nan 0.000 0.515 155 K N 3.226 124.055 120.400 0.714 0.000 2.535 155 K HA 0.519 4.891 4.320 0.088 0.000 0.250 155 K C -1.950 174.943 176.600 0.488 0.000 0.948 155 K CA -0.663 55.972 56.287 0.580 0.000 0.796 155 K CB 2.250 34.992 32.500 0.402 0.000 1.216 155 K HN 0.703 nan 8.250 nan 0.000 0.432 156 I N 3.371 124.256 120.570 0.524 0.000 2.339 156 I HA 0.219 4.442 4.170 0.088 0.000 0.290 156 I C -0.481 175.790 176.117 0.257 0.000 0.994 156 I CA -0.590 60.907 61.300 0.329 0.000 1.191 156 I CB 2.147 40.354 38.000 0.346 0.000 1.343 156 I HN 0.556 nan 8.210 nan 0.000 0.458 157 T N 6.905 121.552 114.554 0.156 0.000 2.771 157 T HA 0.467 4.870 4.350 0.088 0.000 0.281 157 T C 0.213 174.969 174.700 0.093 0.000 0.982 157 T CA -0.705 61.455 62.100 0.101 0.000 0.978 157 T CB 1.037 69.944 68.868 0.065 0.000 0.930 157 T HN 0.266 nan 8.240 nan 0.000 0.447 158 M N 2.665 122.320 119.600 0.091 0.000 2.197 158 M HA 0.303 4.836 4.480 0.088 0.000 0.305 158 M C 1.524 177.852 176.300 0.048 0.000 1.162 158 M CA -0.741 54.610 55.300 0.086 0.000 1.099 158 M CB 0.080 32.748 32.600 0.114 0.000 1.430 158 M HN 0.398 nan 8.290 nan 0.000 0.481 159 N N 1.669 120.394 118.700 0.041 0.000 2.104 159 N HA -0.180 4.613 4.740 0.088 0.000 0.190 159 N C 0.794 176.317 175.510 0.021 0.000 1.024 159 N CA 1.701 54.767 53.050 0.027 0.000 0.853 159 N CB -0.452 38.050 38.487 0.024 0.000 1.008 159 N HN 0.680 nan 8.380 nan 0.000 0.424 160 D N -1.285 119.128 120.400 0.022 0.000 2.378 160 D HA 0.104 4.797 4.640 0.088 0.000 0.227 160 D C 1.195 177.497 176.300 0.004 0.000 1.012 160 D CA 0.827 54.835 54.000 0.013 0.000 0.905 160 D CB -0.326 40.483 40.800 0.015 0.000 0.895 160 D HN 0.271 nan 8.370 nan 0.000 0.532 161 G N -0.190 108.613 108.800 0.005 0.000 2.217 161 G HA2 -0.309 3.704 3.960 0.088 0.000 0.246 161 G HA3 -0.309 3.704 3.960 0.088 0.000 0.246 161 G C 0.489 175.370 174.900 -0.032 0.000 0.990 161 G CA 0.277 45.372 45.100 -0.008 0.000 0.627 161 G HN 0.854 nan 8.290 nan 0.000 0.522 162 S N 0.509 116.182 115.700 -0.045 0.000 2.573 162 S HA 0.574 5.097 4.470 0.088 0.000 0.277 162 S C 0.340 174.834 174.600 -0.177 0.000 1.346 162 S CA 0.895 59.019 58.200 -0.125 0.000 1.034 162 S CB 1.571 64.692 63.200 -0.131 0.000 0.879 162 S HN 1.710 nan 8.310 nan 0.000 0.528 163 T N -0.723 113.644 114.554 -0.311 0.000 2.916 163 T HA 0.686 5.089 4.350 0.088 0.000 0.292 163 T C -1.484 172.888 174.700 -0.546 0.000 1.055 163 T CA -0.730 61.213 62.100 -0.262 0.000 1.009 163 T CB 0.781 69.593 68.868 -0.092 0.000 1.118 163 T HN 0.625 nan 8.240 nan 0.000 0.497 164 Y N 0.142 120.535 120.300 0.155 0.000 2.442 164 Y HA 0.687 5.288 4.550 0.084 0.000 0.344 164 Y C 0.009 176.005 175.900 0.160 0.000 0.976 164 Y CA -0.877 57.340 58.100 0.195 0.000 1.040 164 Y CB 2.384 41.055 38.460 0.351 0.000 1.228 164 Y HN 0.741 nan 8.280 nan 0.000 0.451 165 Q N 1.655 121.455 119.800 0.001 0.000 2.456 165 Q HA 0.709 5.101 4.340 0.088 0.000 0.283 165 Q C -1.710 173.892 176.000 -0.664 0.000 1.084 165 Q CA -0.542 55.077 55.803 -0.306 0.000 0.801 165 Q CB 2.768 31.419 28.738 -0.144 0.000 1.434 165 Q HN 0.693 nan 8.270 nan 0.000 0.419 166 S N 1.733 116.871 115.700 -0.935 0.000 2.572 166 S HA 0.246 4.769 4.470 0.088 0.000 0.274 166 S C -1.733 172.628 174.600 -0.398 0.000 1.150 166 S CA -0.604 57.150 58.200 -0.744 0.000 0.944 166 S CB 1.287 63.844 63.200 -1.072 0.000 1.071 166 S HN 0.642 nan 8.310 nan 0.000 0.479 167 D N 3.523 123.822 120.400 -0.169 0.000 2.348 167 D HA 0.209 4.902 4.640 0.088 0.000 0.253 167 D C 1.197 177.517 176.300 0.033 0.000 1.161 167 D CA -0.203 53.776 54.000 -0.035 0.000 0.876 167 D CB 0.833 41.619 40.800 -0.023 0.000 1.160 167 D HN 0.601 nan 8.370 nan 0.000 0.459 168 L N 2.756 124.027 121.223 0.080 0.000 2.478 168 L HA -0.090 4.303 4.340 0.088 0.000 0.223 168 L C 2.152 179.175 176.870 0.255 0.000 1.140 168 L CA 0.582 55.512 54.840 0.151 0.000 0.842 168 L CB -0.289 41.815 42.059 0.076 0.000 0.953 168 L HN 0.389 nan 8.230 nan 0.000 0.452 169 S N -1.692 114.111 115.700 0.172 0.000 2.527 169 S HA 0.076 4.599 4.470 0.088 0.000 0.222 169 S C 0.803 175.471 174.600 0.113 0.000 0.985 169 S CA -0.018 58.279 58.200 0.161 0.000 0.921 169 S CB 0.106 63.370 63.200 0.107 0.000 0.772 169 S HN 0.168 nan 8.310 nan 0.000 0.529 170 K N 0.981 121.446 120.400 0.108 0.000 2.281 170 K HA 0.525 4.897 4.320 0.088 0.000 0.242 170 K C -0.817 175.868 176.600 0.142 0.000 0.971 170 K CA -0.910 55.424 56.287 0.077 0.000 0.834 170 K CB 1.261 33.780 32.500 0.031 0.000 1.181 170 K HN -0.041 nan 8.250 nan 0.000 0.435 171 K N 0.750 121.212 120.400 0.104 0.000 2.258 171 K HA 0.128 4.501 4.320 0.088 0.000 0.264 171 K C -0.407 176.307 176.600 0.190 0.000 1.007 171 K CA -0.328 56.055 56.287 0.159 0.000 0.941 171 K CB 0.093 32.552 32.500 -0.069 0.000 0.966 171 K HN 0.436 nan 8.250 nan 0.000 0.480 172 F N 2.351 122.413 119.950 0.185 0.000 2.629 172 F HA -0.007 4.574 4.527 0.091 0.000 0.369 172 F C 0.724 176.508 175.800 -0.027 0.000 1.125 172 F CA 0.422 58.463 58.000 0.068 0.000 1.330 172 F CB 0.535 39.548 39.000 0.021 0.000 1.071 172 F HN 0.468 nan 8.300 nan 0.000 0.595 173 E N 6.053 125.605 120.200 -1.080 0.000 1.802 173 E HA -0.029 4.374 4.350 0.088 0.000 0.265 173 E C 0.366 176.565 176.600 -0.670 0.000 1.168 173 E CA 0.158 56.156 56.400 -0.671 0.000 1.033 173 E CB -0.299 29.134 29.700 -0.446 0.000 1.095 173 E HN 0.730 nan 8.360 nan 0.000 0.436 174 Y N 1.538 121.740 120.300 -0.164 0.000 2.274 174 Y HA -0.184 4.420 4.550 0.089 0.000 0.290 174 Y C 1.817 177.787 175.900 0.118 0.000 1.145 174 Y CA 1.373 59.567 58.100 0.157 0.000 1.203 174 Y CB -0.063 38.523 38.460 0.209 0.000 0.984 174 Y HN 0.496 nan 8.280 nan 0.000 0.533 175 N N -1.073 117.737 118.700 0.183 0.000 2.364 175 N HA -0.124 4.669 4.740 0.088 0.000 0.183 175 N C 1.076 176.669 175.510 0.138 0.000 1.022 175 N CA 1.461 54.589 53.050 0.130 0.000 0.883 175 N CB -0.109 38.419 38.487 0.068 0.000 0.965 175 N HN 0.351 nan 8.380 nan 0.000 0.438 176 T N -2.768 111.871 114.554 0.141 0.000 3.145 176 T HA 0.121 4.524 4.350 0.088 0.000 0.281 176 T C 0.099 175.005 174.700 0.343 0.000 1.003 176 T CA -0.474 61.789 62.100 0.271 0.000 0.901 176 T CB 0.188 69.162 68.868 0.178 0.000 1.112 176 T HN 0.052 nan 8.240 nan 0.000 0.535 177 E N 2.460 122.853 120.200 0.321 0.000 2.529 177 E HA 0.025 4.428 4.350 0.088 0.000 0.259 177 E C -0.106 176.754 176.600 0.434 0.000 0.966 177 E CA 0.016 56.667 56.400 0.419 0.000 0.937 177 E CB 0.492 30.555 29.700 0.605 0.000 0.923 177 E HN 0.148 nan 8.360 nan 0.000 0.468 178 K N 4.308 124.892 120.400 0.306 0.000 2.102 178 K HA 0.340 4.713 4.320 0.088 0.000 0.244 178 K C -2.305 174.317 176.600 0.036 0.000 1.021 178 K CA -2.049 54.371 56.287 0.222 0.000 0.913 178 K CB -0.085 32.550 32.500 0.226 0.000 1.062 178 K HN 0.401 nan 8.250 nan 0.000 0.485 179 P HA 0.153 nan 4.420 nan 0.000 0.270 179 P C -2.360 174.780 177.300 -0.266 0.000 1.223 179 P CA -0.988 62.018 63.100 -0.157 0.000 0.785 179 P CB -0.276 31.438 31.700 0.023 0.000 0.923 180 P HA 0.051 nan 4.420 nan 0.000 0.268 180 P C -0.450 176.770 177.300 -0.134 0.000 1.208 180 P CA 0.497 63.465 63.100 -0.220 0.000 0.777 180 P CB 0.121 31.756 31.700 -0.109 0.000 0.875 181 I N -1.335 119.151 120.570 -0.141 0.000 2.797 181 I HA 0.520 4.742 4.170 0.088 0.000 0.307 181 I C -0.320 175.762 176.117 -0.058 0.000 1.033 181 I CA -1.112 60.132 61.300 -0.094 0.000 1.071 181 I CB 1.754 39.670 38.000 -0.139 0.000 1.255 181 I HN 0.024 nan 8.210 nan 0.000 0.445 182 N N 4.462 123.147 118.700 -0.025 0.000 2.411 182 N HA 0.229 5.022 4.740 0.088 0.000 0.259 182 N C 1.125 176.612 175.510 -0.038 0.000 1.103 182 N CA -0.211 52.828 53.050 -0.018 0.000 0.954 182 N CB 1.785 40.273 38.487 0.002 0.000 1.085 182 N HN 0.836 nan 8.380 nan 0.000 0.485 183 I N -0.386 120.145 120.570 -0.066 0.000 2.614 183 I HA -0.138 4.085 4.170 0.088 0.000 0.258 183 I C 1.183 177.256 176.117 -0.074 0.000 1.189 183 I CA 1.159 62.392 61.300 -0.112 0.000 1.462 183 I CB -0.093 37.781 38.000 -0.210 0.000 1.092 183 I HN 0.264 nan 8.210 nan 0.000 0.442 184 D N 1.419 121.797 120.400 -0.036 0.000 2.378 184 D HA -0.177 4.516 4.640 0.088 0.000 0.227 184 D C 1.101 177.397 176.300 -0.006 0.000 1.012 184 D CA 0.630 54.621 54.000 -0.016 0.000 0.905 184 D CB -0.262 40.537 40.800 -0.002 0.000 0.895 184 D HN 0.650 nan 8.370 nan 0.000 0.532 185 E N 0.058 120.254 120.200 -0.006 0.000 2.501 185 E HA 0.237 4.640 4.350 0.088 0.000 0.201 185 E C 0.287 176.898 176.600 0.019 0.000 1.016 185 E CA -0.308 56.099 56.400 0.011 0.000 0.920 185 E CB 0.905 30.617 29.700 0.021 0.000 1.023 185 E HN 0.322 nan 8.360 nan 0.000 0.474 186 I N 1.927 122.498 120.570 0.002 0.000 2.416 186 I HA 0.028 4.251 4.170 0.088 0.000 0.288 186 I C 1.407 177.535 176.117 0.018 0.000 1.051 186 I CA 0.045 61.352 61.300 0.012 0.000 1.375 186 I CB 1.143 39.125 38.000 -0.030 0.000 1.407 186 I HN -0.043 nan 8.210 nan 0.000 0.516 187 K N 3.830 124.250 120.400 0.034 0.000 2.020 187 K HA 0.036 4.409 4.320 0.088 0.000 0.206 187 K C 0.385 177.004 176.600 0.031 0.000 1.038 187 K CA 1.144 57.450 56.287 0.030 0.000 0.947 187 K CB 0.315 32.834 32.500 0.033 0.000 0.744 187 K HN 0.830 nan 8.250 nan 0.000 0.442 188 T N -1.571 113.006 114.554 0.039 0.000 2.864 188 T HA 0.583 4.986 4.350 0.088 0.000 0.299 188 T C -0.481 174.245 174.700 0.043 0.000 1.166 188 T CA -0.956 61.166 62.100 0.035 0.000 1.007 188 T CB 1.807 70.696 68.868 0.034 0.000 1.219 188 T HN 0.039 nan 8.240 nan 0.000 0.506 189 I N 1.623 122.204 120.570 0.018 0.000 2.478 189 I HA 0.427 4.650 4.170 0.088 0.000 0.287 189 I C -0.505 175.593 176.117 -0.032 0.000 1.042 189 I CA -0.757 60.544 61.300 0.002 0.000 1.067 189 I CB 1.955 39.917 38.000 -0.063 0.000 1.233 189 I HN 0.867 nan 8.210 nan 0.000 0.431 190 E N 5.940 126.149 120.200 0.015 0.000 2.288 190 E HA 0.885 5.288 4.350 0.088 0.000 0.268 190 E C -1.532 175.006 176.600 -0.103 0.000 0.885 190 E CA -1.132 55.236 56.400 -0.052 0.000 0.767 190 E CB 3.040 32.741 29.700 0.001 0.000 1.220 190 E HN 0.549 nan 8.360 nan 0.000 0.427 191 A N 1.955 124.618 122.820 -0.262 0.000 2.422 191 A HA 0.535 4.908 4.320 0.088 0.000 0.302 191 A C -1.277 176.001 177.584 -0.511 0.000 1.041 191 A CA -0.746 51.052 52.037 -0.398 0.000 0.708 191 A CB 1.877 20.691 19.000 -0.310 0.000 1.257 191 A HN 0.715 nan 8.150 nan 0.000 0.414 192 E N 2.075 121.828 120.200 -0.746 0.000 2.210 192 E HA 0.669 5.072 4.350 0.088 0.000 0.266 192 E C -1.529 174.870 176.600 -0.335 0.000 0.883 192 E CA -0.317 55.794 56.400 -0.483 0.000 0.761 192 E CB 1.128 30.595 29.700 -0.389 0.000 1.156 192 E HN 0.539 nan 8.360 nan 0.000 0.412 193 I N 4.225 124.649 120.570 -0.244 0.000 2.377 193 I HA 0.422 4.645 4.170 0.088 0.000 0.293 193 I C -0.077 175.999 176.117 -0.069 0.000 0.987 193 I CA -0.587 60.600 61.300 -0.188 0.000 1.185 193 I CB 1.533 39.374 38.000 -0.265 0.000 1.341 193 I HN 0.622 nan 8.210 nan 0.000 0.455 194 N N 0.000 118.724 118.700 0.040 0.000 1.763 194 N HA 0.000 4.793 4.740 0.088 0.000 0.220 194 N CA 0.000 53.165 53.050 0.191 0.000 0.885 194 N CB 0.000 38.569 38.487 0.136 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667