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 3ehc_1_D DATA FIRST_RESID 3 DATA SEQUENCE TLNDIYLAYL DSLNHQAFDE LGTFVDDNVE HNGRPFGLSG YRDXLVKDFA DATA SEQUENCE DIPDLRFEAE ILVSDATRLA ARLFFDCTPK SIFXDLPVNG RRVQFCEHVF DATA SEQUENCE YDFEQAKIRR VWSVLDKVAI ERQLG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.640 174.700 -0.100 0.000 1.109 3 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 3 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 4 L N 0.732 121.840 121.223 -0.193 0.000 2.127 4 L HA -0.089 4.233 4.340 -0.030 0.000 0.211 4 L C 2.703 179.454 176.870 -0.198 0.000 1.089 4 L CA 2.110 56.721 54.840 -0.381 0.000 0.757 4 L CB -0.759 40.953 42.059 -0.579 0.000 0.899 4 L HN 0.808 nan 8.230 nan 0.000 0.434 5 N N 0.300 118.946 118.700 -0.089 0.000 2.043 5 N HA -0.228 4.494 4.740 -0.030 0.000 0.193 5 N C 1.468 177.021 175.510 0.071 0.000 1.037 5 N CA 1.873 54.931 53.050 0.013 0.000 0.851 5 N CB 0.042 38.532 38.487 0.005 0.000 1.027 5 N HN 0.204 nan 8.380 nan 0.000 0.422 6 D N 0.030 120.453 120.400 0.038 0.000 2.117 6 D HA -0.100 4.522 4.640 -0.030 0.000 0.197 6 D C 2.020 178.379 176.300 0.098 0.000 0.987 6 D CA 0.812 54.847 54.000 0.059 0.000 0.829 6 D CB -0.306 40.518 40.800 0.041 0.000 0.961 6 D HN 0.429 nan 8.370 nan 0.000 0.460 7 I N 0.051 120.682 120.570 0.101 0.000 2.163 7 I HA -0.314 3.838 4.170 -0.030 0.000 0.243 7 I C 2.364 178.624 176.117 0.239 0.000 1.085 7 I CA 1.041 62.464 61.300 0.205 0.000 1.347 7 I CB -0.291 37.808 38.000 0.164 0.000 1.044 7 I HN -0.012 nan 8.210 nan 0.000 0.408 8 Y N 1.517 121.850 120.300 0.055 0.000 2.181 8 Y HA -0.189 4.345 4.550 -0.027 0.000 0.288 8 Y C 2.299 178.238 175.900 0.066 0.000 1.146 8 Y CA 1.548 59.689 58.100 0.070 0.000 1.164 8 Y CB -0.250 38.220 38.460 0.016 0.000 0.982 8 Y HN 0.015 nan 8.280 nan 0.000 0.515 9 L N -0.746 120.492 121.223 0.025 0.000 2.141 9 L HA -0.157 4.165 4.340 -0.030 0.000 0.209 9 L C 2.672 179.467 176.870 -0.125 0.000 1.094 9 L CA 0.937 55.734 54.840 -0.071 0.000 0.763 9 L CB -0.831 41.245 42.059 0.029 0.000 0.908 9 L HN 0.290 nan 8.230 nan 0.000 0.437 10 A N -0.452 122.328 122.820 -0.066 0.000 1.930 10 A HA -0.269 4.033 4.320 -0.030 0.000 0.217 10 A C 2.186 179.488 177.584 -0.470 0.000 1.175 10 A CA 1.364 53.356 52.037 -0.075 0.000 0.627 10 A CB -0.773 18.344 19.000 0.194 0.000 0.815 10 A HN 0.491 nan 8.150 nan 0.000 0.443 11 Y N 0.698 120.449 120.300 -0.914 0.000 2.145 11 Y HA -0.169 4.367 4.550 -0.024 0.000 0.286 11 Y C 1.851 177.308 175.900 -0.739 0.000 1.145 11 Y CA 1.885 59.185 58.100 -1.334 0.000 1.148 11 Y CB -0.362 37.559 38.460 -0.897 0.000 0.981 11 Y HN 0.194 nan 8.280 nan 0.000 0.507 12 L N 0.087 120.846 121.223 -0.772 0.000 2.093 12 L HA -0.185 4.137 4.340 -0.030 0.000 0.208 12 L C 2.184 178.823 176.870 -0.385 0.000 1.085 12 L CA 1.791 56.235 54.840 -0.659 0.000 0.755 12 L CB -0.688 41.116 42.059 -0.425 0.000 0.904 12 L HN 0.259 nan 8.230 nan 0.000 0.435 13 D N -0.098 120.137 120.400 -0.275 0.000 2.117 13 D HA -0.196 4.426 4.640 -0.030 0.000 0.197 13 D C 2.304 178.578 176.300 -0.042 0.000 0.987 13 D CA 1.501 55.439 54.000 -0.104 0.000 0.829 13 D CB 0.157 40.948 40.800 -0.016 0.000 0.961 13 D HN 0.285 nan 8.370 nan 0.000 0.460 14 S N -0.672 114.921 115.700 -0.179 0.000 2.383 14 S HA -0.131 4.321 4.470 -0.030 0.000 0.227 14 S C 2.006 176.475 174.600 -0.218 0.000 1.026 14 S CA 0.486 58.612 58.200 -0.123 0.000 0.981 14 S CB -0.530 62.630 63.200 -0.067 0.000 0.818 14 S HN 0.190 nan 8.310 nan 0.000 0.472 15 L N 2.894 123.920 121.223 -0.328 0.000 2.012 15 L HA -0.010 4.312 4.340 -0.030 0.000 0.210 15 L C 2.333 179.173 176.870 -0.050 0.000 1.073 15 L CA 1.610 56.318 54.840 -0.219 0.000 0.748 15 L CB -1.370 40.358 42.059 -0.553 0.000 0.891 15 L HN 0.319 nan 8.230 nan 0.000 0.431 16 N N -1.058 117.621 118.700 -0.035 0.000 2.289 16 N HA -0.160 4.562 4.740 -0.030 0.000 0.184 16 N C 1.504 176.877 175.510 -0.228 0.000 1.016 16 N CA 1.025 54.070 53.050 -0.009 0.000 0.872 16 N CB -0.263 38.169 38.487 -0.091 0.000 0.973 16 N HN 0.541 nan 8.380 nan 0.000 0.433 17 H N 0.471 119.428 119.070 -0.188 0.000 2.539 17 H HA 0.224 4.761 4.556 -0.031 0.000 0.269 17 H C 0.029 175.097 175.328 -0.435 0.000 0.980 17 H CA -0.048 55.855 56.048 -0.242 0.000 1.152 17 H CB 0.187 29.836 29.762 -0.189 0.000 1.407 17 H HN 0.095 nan 8.280 nan 0.000 0.564 18 Q N -0.529 118.908 119.800 -0.605 0.000 2.457 18 Q HA -0.193 4.129 4.340 -0.030 0.000 0.283 18 Q C -0.193 175.039 176.000 -1.281 0.000 1.234 18 Q CA 0.342 55.377 55.803 -1.280 0.000 0.877 18 Q CB -1.472 26.695 28.738 -0.952 0.000 1.250 18 Q HN 0.544 nan 8.270 nan 0.000 0.481 19 A N 0.261 122.600 122.820 -0.802 0.000 3.078 19 A HA 0.413 4.715 4.320 -0.030 0.000 0.279 19 A C 0.354 177.774 177.584 -0.274 0.000 1.594 19 A CA -0.374 51.416 52.037 -0.412 0.000 1.301 19 A CB -0.549 18.342 19.000 -0.182 0.000 1.162 19 A HN 0.340 nan 8.150 nan 0.000 0.585 20 F N -0.101 119.851 119.950 0.005 0.000 2.780 20 F HA 0.048 4.555 4.527 -0.032 0.000 0.299 20 F C 1.143 176.971 175.800 0.047 0.000 1.146 20 F CA 0.180 58.205 58.000 0.040 0.000 1.428 20 F CB -0.182 38.832 39.000 0.024 0.000 1.115 20 F HN 0.384 nan 8.300 nan 0.000 0.583 21 D N 0.511 120.997 120.400 0.143 0.000 2.219 21 D HA -0.140 4.482 4.640 -0.030 0.000 0.205 21 D C 1.649 177.998 176.300 0.083 0.000 0.970 21 D CA 1.137 55.192 54.000 0.091 0.000 0.851 21 D CB -0.309 40.515 40.800 0.039 0.000 0.943 21 D HN 0.386 nan 8.370 nan 0.000 0.488 22 E N -0.231 120.028 120.200 0.099 0.000 2.481 22 E HA 0.002 4.334 4.350 -0.030 0.000 0.195 22 E C 1.615 178.317 176.600 0.170 0.000 1.047 22 E CA -0.218 56.243 56.400 0.101 0.000 0.867 22 E CB 0.132 29.924 29.700 0.153 0.000 0.858 22 E HN 0.117 nan 8.360 nan 0.000 0.513 23 L N 1.003 122.375 121.223 0.249 0.000 2.079 23 L HA -0.096 4.226 4.340 -0.030 0.000 0.210 23 L C 2.162 179.165 176.870 0.221 0.000 1.081 23 L CA 1.934 56.984 54.840 0.349 0.000 0.752 23 L CB -0.727 41.534 42.059 0.336 0.000 0.896 23 L HN 0.154 nan 8.230 nan 0.000 0.433 24 G N -2.462 106.393 108.800 0.091 0.000 2.535 24 G HA2 -0.217 3.725 3.960 -0.030 0.000 0.218 24 G HA3 -0.217 3.725 3.960 -0.030 0.000 0.218 24 G C 1.391 176.247 174.900 -0.075 0.000 1.122 24 G CA 1.051 46.156 45.100 0.009 0.000 0.769 24 G HN 0.436 nan 8.290 nan 0.000 0.549 25 T N 0.633 115.071 114.554 -0.193 0.000 2.833 25 T HA -0.055 4.277 4.350 -0.030 0.000 0.269 25 T C 1.629 176.036 174.700 -0.488 0.000 1.054 25 T CA 1.013 62.832 62.100 -0.468 0.000 1.135 25 T CB -0.234 68.103 68.868 -0.884 0.000 0.869 25 T HN 0.377 nan 8.240 nan 0.000 0.466 26 F N -0.110 119.866 119.950 0.043 0.000 2.727 26 F HA 0.375 4.879 4.527 -0.039 0.000 0.302 26 F C 0.404 176.120 175.800 -0.139 0.000 1.107 26 F CA -0.469 57.539 58.000 0.014 0.000 1.277 26 F CB 0.537 39.609 39.000 0.119 0.000 1.079 26 F HN -0.170 nan 8.300 nan 0.000 0.594 27 V N 0.405 120.324 119.914 0.008 0.000 2.487 27 V HA 0.215 4.317 4.120 -0.030 0.000 0.298 27 V C -0.748 175.272 176.094 -0.123 0.000 1.028 27 V CA -1.360 60.831 62.300 -0.180 0.000 0.860 27 V CB 1.751 33.374 31.823 -0.334 0.000 0.991 27 V HN -0.060 nan 8.190 nan 0.000 0.427 28 D N 2.663 122.981 120.400 -0.136 0.000 2.400 28 D HA 0.038 4.660 4.640 -0.030 0.000 0.238 28 D C 0.851 177.123 176.300 -0.046 0.000 1.157 28 D CA 0.027 53.983 54.000 -0.075 0.000 0.889 28 D CB 1.003 41.759 40.800 -0.073 0.000 1.199 28 D HN 0.595 nan 8.370 nan 0.000 0.436 29 D N 1.216 121.605 120.400 -0.018 0.000 2.149 29 D HA -0.136 4.486 4.640 -0.030 0.000 0.198 29 D C 0.454 176.769 176.300 0.025 0.000 0.990 29 D CA 1.063 55.066 54.000 0.005 0.000 0.839 29 D CB -0.035 40.769 40.800 0.007 0.000 0.948 29 D HN 0.373 nan 8.370 nan 0.000 0.460 30 N N 0.450 119.159 118.700 0.015 0.000 2.380 30 N HA 0.037 4.759 4.740 -0.030 0.000 0.255 30 N C -0.155 175.367 175.510 0.021 0.000 1.158 30 N CA -0.122 52.944 53.050 0.027 0.000 0.878 30 N CB 1.273 39.766 38.487 0.011 0.000 1.138 30 N HN 0.004 nan 8.380 nan 0.000 0.509 31 V N 1.115 121.046 119.914 0.028 0.000 2.814 31 V HA -0.068 4.034 4.120 -0.030 0.000 0.307 31 V C 0.403 176.535 176.094 0.063 0.000 1.089 31 V CA 0.348 62.660 62.300 0.019 0.000 1.212 31 V CB 0.693 32.509 31.823 -0.013 0.000 0.912 31 V HN 0.305 nan 8.190 nan 0.000 0.497 32 E N 5.526 125.686 120.200 -0.067 0.000 2.187 32 E HA 0.366 4.698 4.350 -0.030 0.000 0.268 32 E C -1.147 175.300 176.600 -0.255 0.000 0.896 32 E CA -0.736 55.537 56.400 -0.212 0.000 0.766 32 E CB 0.960 30.519 29.700 -0.235 0.000 1.142 32 E HN 0.890 nan 8.360 nan 0.000 0.408 33 H N 4.965 123.727 119.070 -0.512 0.000 2.589 33 H HA 0.218 4.756 4.556 -0.030 0.000 0.335 33 H C -0.625 174.474 175.328 -0.381 0.000 1.019 33 H CA -0.417 55.416 56.048 -0.359 0.000 1.213 33 H CB 0.697 30.377 29.762 -0.137 0.000 1.472 33 H HN 0.682 nan 8.280 nan 0.000 0.508 34 N N 3.458 121.853 118.700 -0.509 0.000 2.699 34 N HA -0.197 4.525 4.740 -0.030 0.000 0.256 34 N C 1.162 176.572 175.510 -0.166 0.000 0.993 34 N CA 1.546 54.449 53.050 -0.245 0.000 0.759 34 N CB -1.300 37.148 38.487 -0.064 0.000 0.906 34 N HN 1.059 nan 8.380 nan 0.000 0.541 35 G N -1.169 107.495 108.800 -0.228 0.000 2.189 35 G HA2 -0.398 3.544 3.960 -0.030 0.000 0.267 35 G HA3 -0.398 3.544 3.960 -0.030 0.000 0.267 35 G C 0.201 174.995 174.900 -0.176 0.000 0.975 35 G CA 0.651 45.664 45.100 -0.146 0.000 0.644 35 G HN 0.593 nan 8.290 nan 0.000 0.537 36 R N 1.232 121.560 120.500 -0.287 0.000 2.210 36 R HA 0.404 4.726 4.340 -0.030 0.000 0.338 36 R C -2.281 173.746 176.300 -0.455 0.000 1.062 36 R CA -1.470 54.421 56.100 -0.350 0.000 0.902 36 R CB 1.197 31.236 30.300 -0.436 0.000 1.050 36 R HN 0.112 nan 8.270 nan 0.000 0.461 37 P HA 0.042 nan 4.420 nan 0.000 0.219 37 P C -0.361 176.964 177.300 0.043 0.000 1.832 37 P CA -0.236 62.801 63.100 -0.104 0.000 1.014 37 P CB -0.038 31.636 31.700 -0.045 0.000 1.939 38 F N -0.314 119.660 119.950 0.040 0.000 2.727 38 F HA 0.522 5.030 4.527 -0.032 0.000 0.302 38 F C 0.825 176.656 175.800 0.052 0.000 1.097 38 F CA -1.526 56.498 58.000 0.040 0.000 1.330 38 F CB -1.194 37.826 39.000 0.034 0.000 1.084 38 F HN 0.311 nan 8.300 nan 0.000 0.578 39 G N 1.598 110.677 108.800 0.463 0.000 2.877 39 G HA2 -0.299 3.643 3.960 -0.030 0.000 0.279 39 G HA3 -0.299 3.643 3.960 -0.030 0.000 0.279 39 G C 0.223 175.260 174.900 0.228 0.000 1.431 39 G CA -0.096 45.156 45.100 0.254 0.000 0.883 39 G HN 0.569 nan 8.290 nan 0.000 0.547 40 L N 0.883 122.173 121.223 0.111 0.000 2.042 40 L HA -0.001 4.321 4.340 -0.030 0.000 0.210 40 L C 3.020 179.923 176.870 0.055 0.000 1.076 40 L CA 3.411 58.295 54.840 0.073 0.000 0.749 40 L CB -0.929 41.150 42.059 0.034 0.000 0.893 40 L HN 1.237 nan 8.230 nan 0.000 0.432 41 S N -0.787 114.925 115.700 0.020 0.000 2.368 41 S HA -0.099 4.353 4.470 -0.030 0.000 0.224 41 S C 2.083 176.604 174.600 -0.132 0.000 1.029 41 S CA 1.142 59.324 58.200 -0.030 0.000 0.988 41 S CB -0.859 62.331 63.200 -0.016 0.000 0.838 41 S HN 0.606 nan 8.310 nan 0.000 0.462 42 G N -0.841 107.834 108.800 -0.209 0.000 2.422 42 G HA2 -0.162 3.780 3.960 -0.030 0.000 0.218 42 G HA3 -0.162 3.780 3.960 -0.030 0.000 0.218 42 G C 1.302 175.568 174.900 -1.057 0.000 1.140 42 G CA 0.837 45.570 45.100 -0.610 0.000 0.775 42 G HN 0.606 nan 8.290 nan 0.000 0.545 43 Y N 0.940 120.756 120.300 -0.805 0.000 2.200 43 Y HA -0.007 4.527 4.550 -0.028 0.000 0.290 43 Y C 2.921 178.637 175.900 -0.307 0.000 1.137 43 Y CA 1.765 59.588 58.100 -0.461 0.000 1.163 43 Y CB -0.118 38.341 38.460 -0.001 0.000 0.988 43 Y HN 0.136 nan 8.280 nan 0.000 0.518 44 R N 0.656 121.130 120.500 -0.043 0.000 2.081 44 R HA -0.121 4.201 4.340 -0.030 0.000 0.235 44 R C 0.323 176.445 176.300 -0.298 0.000 1.131 44 R CA 1.399 57.408 56.100 -0.152 0.000 0.960 44 R CB -0.487 29.772 30.300 -0.067 0.000 0.856 44 R HN 0.258 nan 8.270 nan 0.000 0.436 48 V N 1.293 121.005 119.914 -0.336 0.000 2.332 48 V HA -0.283 3.819 4.120 -0.030 0.000 0.248 48 V C 2.472 178.579 176.094 0.021 0.000 1.055 48 V CA 2.445 64.662 62.300 -0.138 0.000 1.038 48 V CB -0.407 31.318 31.823 -0.164 0.000 0.651 48 V HN 0.328 nan 8.190 nan 0.000 0.450 49 K N -0.310 120.066 120.400 -0.041 0.000 2.057 49 K HA -0.204 4.098 4.320 -0.030 0.000 0.206 49 K C 1.896 178.497 176.600 0.001 0.000 1.050 49 K CA 1.760 58.037 56.287 -0.018 0.000 0.935 49 K CB -0.283 32.186 32.500 -0.051 0.000 0.715 49 K HN 0.440 nan 8.250 nan 0.000 0.439 50 D N 0.221 120.607 120.400 -0.024 0.000 2.133 50 D HA -0.177 4.445 4.640 -0.030 0.000 0.195 50 D C 1.757 177.975 176.300 -0.137 0.000 0.997 50 D CA 1.266 55.208 54.000 -0.098 0.000 0.840 50 D CB -0.343 40.365 40.800 -0.153 0.000 0.947 50 D HN 0.191 nan 8.370 nan 0.000 0.452 51 F N 0.972 120.936 119.950 0.023 0.000 2.259 51 F HA 0.031 4.539 4.527 -0.032 0.000 0.298 51 F C 2.406 178.213 175.800 0.012 0.000 1.088 51 F CA 0.677 58.707 58.000 0.049 0.000 1.358 51 F CB -0.338 38.751 39.000 0.148 0.000 1.040 51 F HN -0.094 nan 8.300 nan 0.000 0.505 52 A N -0.023 122.895 122.820 0.162 0.000 1.898 52 A HA -0.170 4.132 4.320 -0.030 0.000 0.216 52 A C 1.900 179.501 177.584 0.029 0.000 1.181 52 A CA 2.019 54.106 52.037 0.084 0.000 0.620 52 A CB -0.705 18.328 19.000 0.054 0.000 0.819 52 A HN 0.234 nan 8.150 nan 0.000 0.442 53 D N -0.533 119.863 120.400 -0.007 0.000 2.224 53 D HA 0.032 4.654 4.640 -0.030 0.000 0.205 53 D C 0.503 176.728 176.300 -0.126 0.000 0.965 53 D CA 0.944 54.914 54.000 -0.051 0.000 0.852 53 D CB 0.025 40.797 40.800 -0.047 0.000 0.947 53 D HN 0.466 nan 8.370 nan 0.000 0.494 54 I N 0.557 121.031 120.570 -0.160 0.000 2.796 54 I HA 0.128 4.280 4.170 -0.030 0.000 0.279 54 I C -2.051 174.004 176.117 -0.104 0.000 1.289 54 I CA -1.573 59.596 61.300 -0.218 0.000 1.021 54 I CB 2.293 40.043 38.000 -0.417 0.000 1.414 54 I HN -0.327 nan 8.210 nan 0.000 0.562 55 P HA -0.197 nan 4.420 nan 0.000 0.216 55 P C 0.856 178.219 177.300 0.105 0.000 1.150 55 P CA 1.477 64.630 63.100 0.089 0.000 0.843 55 P CB 0.026 31.755 31.700 0.048 0.000 0.787 56 D N -1.536 118.873 120.400 0.015 0.000 2.336 56 D HA 0.004 4.626 4.640 -0.030 0.000 0.228 56 D C 0.473 176.758 176.300 -0.025 0.000 1.120 56 D CA -0.390 53.616 54.000 0.010 0.000 0.839 56 D CB -0.931 39.855 40.800 -0.024 0.000 0.932 56 D HN 0.034 nan 8.370 nan 0.000 0.509 57 L N 1.392 122.567 121.223 -0.081 0.000 2.525 57 L HA 0.167 4.489 4.340 -0.030 0.000 0.278 57 L C 0.202 177.041 176.870 -0.051 0.000 1.218 57 L CA 0.699 55.389 54.840 -0.251 0.000 0.878 57 L CB 0.162 41.817 42.059 -0.674 0.000 1.127 57 L HN 0.219 nan 8.230 nan 0.000 0.492 58 R N 3.657 124.085 120.500 -0.120 0.000 2.566 58 R HA 0.437 4.759 4.340 -0.030 0.000 0.271 58 R C -1.886 174.313 176.300 -0.168 0.000 1.071 58 R CA -0.584 55.515 56.100 -0.002 0.000 0.915 58 R CB 0.834 31.131 30.300 -0.005 0.000 1.228 58 R HN 0.424 nan 8.270 nan 0.000 0.449 59 F N 2.214 122.181 119.950 0.028 0.000 2.404 59 F HA 0.413 4.923 4.527 -0.029 0.000 0.354 59 F C 0.005 175.722 175.800 -0.138 0.000 1.122 59 F CA -0.262 57.700 58.000 -0.063 0.000 1.080 59 F CB 1.911 40.918 39.000 0.012 0.000 1.131 59 F HN 0.562 nan 8.300 nan 0.000 0.471 60 E N 2.342 122.482 120.200 -0.100 0.000 2.287 60 E HA 0.648 4.980 4.350 -0.030 0.000 0.274 60 E C -1.520 175.066 176.600 -0.023 0.000 0.896 60 E CA -0.664 55.711 56.400 -0.042 0.000 0.788 60 E CB 1.394 31.064 29.700 -0.048 0.000 1.244 60 E HN 0.665 nan 8.360 nan 0.000 0.408 61 A N 3.892 126.753 122.820 0.069 0.000 2.362 61 A HA 0.224 4.526 4.320 -0.030 0.000 0.276 61 A C 0.719 178.340 177.584 0.062 0.000 1.153 61 A CA -0.184 51.921 52.037 0.114 0.000 0.813 61 A CB 0.796 19.928 19.000 0.220 0.000 1.081 61 A HN 0.921 nan 8.150 nan 0.000 0.507 62 E N 2.188 122.416 120.200 0.046 0.000 2.140 62 E HA 0.121 4.453 4.350 -0.030 0.000 0.191 62 E C -0.163 176.440 176.600 0.004 0.000 0.973 62 E CA 0.643 57.050 56.400 0.012 0.000 0.829 62 E CB 0.110 29.810 29.700 -0.001 0.000 0.781 62 E HN 0.767 nan 8.360 nan 0.000 0.466 63 I N 1.699 122.271 120.570 0.005 0.000 2.569 63 I HA 0.316 4.468 4.170 -0.030 0.000 0.290 63 I C -0.999 175.107 176.117 -0.018 0.000 1.088 63 I CA -0.773 60.515 61.300 -0.020 0.000 1.047 63 I CB 2.118 40.083 38.000 -0.059 0.000 1.237 63 I HN -0.048 nan 8.210 nan 0.000 0.421 64 L N 6.357 127.570 121.223 -0.015 0.000 2.356 64 L HA 0.667 4.989 4.340 -0.030 0.000 0.277 64 L C -0.946 175.897 176.870 -0.046 0.000 0.996 64 L CA -0.901 53.920 54.840 -0.032 0.000 0.822 64 L CB 2.231 44.297 42.059 0.011 0.000 1.256 64 L HN 0.265 nan 8.230 nan 0.000 0.413 65 V N 1.735 121.607 119.914 -0.070 0.000 2.540 65 V HA 0.745 4.847 4.120 -0.030 0.000 0.302 65 V C -0.271 175.803 176.094 -0.032 0.000 1.035 65 V CA -0.430 61.845 62.300 -0.042 0.000 0.873 65 V CB 1.817 33.619 31.823 -0.035 0.000 0.992 65 V HN 0.896 nan 8.190 nan 0.000 0.428 66 S N 2.069 117.759 115.700 -0.018 0.000 2.570 66 S HA 0.860 5.312 4.470 -0.030 0.000 0.270 66 S C -1.181 173.417 174.600 -0.004 0.000 1.149 66 S CA -0.837 57.356 58.200 -0.013 0.000 0.837 66 S CB 2.684 65.847 63.200 -0.060 0.000 1.124 66 S HN 0.813 nan 8.310 nan 0.000 0.465 67 D N 0.562 120.966 120.400 0.007 0.000 2.831 67 D HA 0.703 5.325 4.640 -0.030 0.000 0.240 67 D C 1.347 177.643 176.300 -0.006 0.000 1.183 67 D CA -0.184 53.820 54.000 0.008 0.000 1.079 67 D CB 0.010 40.827 40.800 0.028 0.000 1.262 67 D HN 0.686 nan 8.370 nan 0.000 0.634 68 A N -1.065 121.760 122.820 0.008 0.000 1.969 68 A HA 0.050 4.352 4.320 -0.030 0.000 0.218 68 A C 1.849 179.444 177.584 0.018 0.000 1.169 68 A CA 2.697 54.736 52.037 0.003 0.000 0.635 68 A CB -1.032 17.977 19.000 0.015 0.000 0.810 68 A HN 0.711 nan 8.150 nan 0.000 0.445 69 T N -4.893 109.698 114.554 0.063 0.000 2.958 69 T HA 0.407 4.739 4.350 -0.030 0.000 0.256 69 T C 0.671 175.512 174.700 0.234 0.000 0.983 69 T CA -0.299 61.882 62.100 0.135 0.000 0.924 69 T CB 0.216 69.161 68.868 0.129 0.000 1.136 69 T HN 0.285 nan 8.240 nan 0.000 0.506 70 R N 0.143 120.760 120.500 0.194 0.000 2.795 70 R HA 0.809 5.131 4.340 -0.030 0.000 0.275 70 R C -1.940 174.490 176.300 0.218 0.000 0.981 70 R CA -0.840 55.436 56.100 0.294 0.000 0.917 70 R CB 2.508 32.976 30.300 0.280 0.000 1.202 70 R HN 0.263 nan 8.270 nan 0.000 0.469 71 L N 0.994 122.405 121.223 0.314 0.000 2.431 71 L HA 0.801 5.123 4.340 -0.030 0.000 0.266 71 L C -1.494 175.458 176.870 0.137 0.000 0.978 71 L CA -0.467 54.460 54.840 0.146 0.000 0.822 71 L CB 2.046 44.115 42.059 0.018 0.000 1.310 71 L HN 0.813 nan 8.230 nan 0.000 0.409 72 A N 3.944 126.711 122.820 -0.088 0.000 2.318 72 A HA 0.924 5.226 4.320 -0.030 0.000 0.324 72 A C -0.786 176.639 177.584 -0.264 0.000 1.170 72 A CA -0.116 51.679 52.037 -0.403 0.000 0.810 72 A CB 1.454 20.048 19.000 -0.676 0.000 1.198 72 A HN 0.935 nan 8.150 nan 0.000 0.484 73 A N 2.274 124.977 122.820 -0.195 0.000 2.355 73 A HA 0.733 5.035 4.320 -0.030 0.000 0.317 73 A C -0.109 177.455 177.584 -0.033 0.000 1.094 73 A CA -0.700 51.310 52.037 -0.045 0.000 0.764 73 A CB 0.850 19.938 19.000 0.146 0.000 1.230 73 A HN 0.911 nan 8.150 nan 0.000 0.448 74 R N 2.978 123.451 120.500 -0.046 0.000 2.198 74 R HA 0.560 4.882 4.340 -0.030 0.000 0.339 74 R C -1.502 174.875 176.300 0.128 0.000 1.020 74 R CA -0.282 55.837 56.100 0.031 0.000 0.864 74 R CB 0.120 30.378 30.300 -0.069 0.000 1.105 74 R HN 0.694 nan 8.270 nan 0.000 0.463 75 L N 5.301 126.633 121.223 0.181 0.000 2.295 75 L HA 0.458 4.780 4.340 -0.030 0.000 0.285 75 L C -0.546 176.251 176.870 -0.121 0.000 1.035 75 L CA -0.834 54.004 54.840 -0.005 0.000 0.806 75 L CB 1.233 43.282 42.059 -0.017 0.000 1.214 75 L HN 0.527 nan 8.230 nan 0.000 0.426 76 F N 3.585 123.279 119.950 -0.427 0.000 2.427 76 F HA 0.615 5.123 4.527 -0.032 0.000 0.346 76 F C -1.108 174.266 175.800 -0.711 0.000 1.120 76 F CA -0.763 56.996 58.000 -0.402 0.000 1.033 76 F CB 0.828 39.703 39.000 -0.208 0.000 1.126 76 F HN 0.098 nan 8.300 nan 0.000 0.462 77 F N 4.158 123.400 119.950 -1.181 0.000 2.495 77 F HA 0.363 4.872 4.527 -0.030 0.000 0.327 77 F C -0.525 174.418 175.800 -1.428 0.000 1.103 77 F CA -0.832 56.417 58.000 -1.252 0.000 0.949 77 F CB 1.604 39.744 39.000 -1.434 0.000 1.142 77 F HN 0.340 nan 8.300 nan 0.000 0.457 78 D N 3.029 122.981 120.400 -0.747 0.000 2.358 78 D HA 0.505 5.127 4.640 -0.030 0.000 0.253 78 D C -1.126 175.024 176.300 -0.250 0.000 1.288 78 D CA -0.155 53.561 54.000 -0.474 0.000 0.950 78 D CB 0.855 41.447 40.800 -0.346 0.000 1.197 78 D HN 0.665 nan 8.370 nan 0.000 0.550 79 C N 0.324 119.511 119.300 -0.189 0.000 3.316 79 C HA 0.873 5.315 4.460 -0.030 0.000 0.360 79 C C -0.592 174.339 174.990 -0.097 0.000 1.560 79 C CA -0.683 58.246 59.018 -0.149 0.000 1.229 79 C CB 1.587 29.196 27.740 -0.219 0.000 1.823 79 C HN 0.433 nan 8.230 nan 0.000 0.440 80 T N 1.699 116.186 114.554 -0.112 0.000 3.209 80 T HA 0.430 4.762 4.350 -0.030 0.000 0.366 80 T C -2.973 171.655 174.700 -0.120 0.000 1.293 80 T CA -0.302 61.747 62.100 -0.085 0.000 1.417 80 T CB 0.437 69.273 68.868 -0.053 0.000 1.013 80 T HN 0.644 nan 8.240 nan 0.000 0.572 81 P HA 0.152 nan 4.420 nan 0.000 0.263 81 P C 0.888 178.136 177.300 -0.087 0.000 1.195 81 P CA -0.104 62.879 63.100 -0.196 0.000 0.762 81 P CB 0.846 32.405 31.700 -0.234 0.000 0.799 82 K N 0.865 121.224 120.400 -0.068 0.000 2.097 82 K HA -0.078 4.224 4.320 -0.030 0.000 0.206 82 K C 1.270 177.861 176.600 -0.015 0.000 1.049 82 K CA 1.481 57.749 56.287 -0.032 0.000 0.933 82 K CB 0.077 32.564 32.500 -0.021 0.000 0.717 82 K HN 0.411 nan 8.250 nan 0.000 0.442 83 S N -1.249 114.447 115.700 -0.006 0.000 4.143 83 S HA 0.356 4.808 4.470 -0.030 0.000 0.215 83 S C -0.905 173.712 174.600 0.029 0.000 1.163 83 S CA -0.756 57.449 58.200 0.009 0.000 1.458 83 S CB 0.121 63.326 63.200 0.008 0.000 1.636 83 S HN 0.021 nan 8.310 nan 0.000 0.716 84 I N 2.448 123.040 120.570 0.035 0.000 2.529 84 I HA 0.383 4.535 4.170 -0.030 0.000 0.284 84 I C -0.522 175.664 176.117 0.116 0.000 1.082 84 I CA 0.116 61.442 61.300 0.044 0.000 1.406 84 I CB 0.715 38.724 38.000 0.014 0.000 1.405 84 I HN 0.451 nan 8.210 nan 0.000 0.548 88 L N 2.286 123.458 121.223 -0.085 0.000 2.317 88 L HA 0.395 4.717 4.340 -0.030 0.000 0.281 88 L C -2.064 174.798 176.870 -0.012 0.000 1.024 88 L CA -1.717 53.093 54.840 -0.050 0.000 0.810 88 L CB 1.844 43.867 42.059 -0.061 0.000 1.240 88 L HN -0.310 nan 8.230 nan 0.000 0.427 89 P HA 0.048 nan 4.420 nan 0.000 0.230 89 P C 0.948 178.255 177.300 0.012 0.000 1.791 89 P CA -0.117 62.985 63.100 0.003 0.000 1.020 89 P CB 0.290 31.988 31.700 -0.002 0.000 1.977 90 V N 0.681 120.611 119.914 0.026 0.000 2.295 90 V HA -0.235 3.867 4.120 -0.030 0.000 0.246 90 V C 0.887 176.989 176.094 0.013 0.000 1.049 90 V CA 1.274 63.590 62.300 0.027 0.000 1.024 90 V CB -1.390 30.460 31.823 0.046 0.000 0.648 90 V HN 0.464 nan 8.190 nan 0.000 0.447 91 N N -0.024 118.682 118.700 0.009 0.000 2.738 91 N HA -0.191 4.531 4.740 -0.030 0.000 0.249 91 N C 0.894 176.403 175.510 -0.002 0.000 1.047 91 N CA 1.345 54.397 53.050 0.003 0.000 0.707 91 N CB -1.504 36.985 38.487 0.004 0.000 0.937 91 N HN 0.946 nan 8.380 nan 0.000 0.545 92 G N -1.237 107.558 108.800 -0.009 0.000 2.159 92 G HA2 -0.370 3.572 3.960 -0.030 0.000 0.256 92 G HA3 -0.370 3.572 3.960 -0.030 0.000 0.256 92 G C 0.196 175.091 174.900 -0.009 0.000 0.977 92 G CA 0.527 45.619 45.100 -0.013 0.000 0.652 92 G HN 0.598 nan 8.290 nan 0.000 0.531 93 R N 0.013 120.511 120.500 -0.003 0.000 2.459 93 R HA 0.510 4.832 4.340 -0.030 0.000 0.281 93 R C 0.821 177.123 176.300 0.003 0.000 1.050 93 R CA -0.703 55.399 56.100 0.004 0.000 1.055 93 R CB 0.804 31.112 30.300 0.013 0.000 1.045 93 R HN 0.296 nan 8.270 nan 0.000 0.495 94 R N 2.356 122.859 120.500 0.005 0.000 2.347 94 R HA 0.209 4.531 4.340 -0.030 0.000 0.304 94 R C -0.603 175.715 176.300 0.031 0.000 1.072 94 R CA -0.289 55.814 56.100 0.005 0.000 0.980 94 R CB 0.523 30.824 30.300 0.001 0.000 0.986 94 R HN 0.494 nan 8.270 nan 0.000 0.448 95 V N 1.302 121.245 119.914 0.050 0.000 2.962 95 V HA 0.537 4.639 4.120 -0.030 0.000 0.313 95 V C -1.366 174.791 176.094 0.106 0.000 1.099 95 V CA -1.170 61.200 62.300 0.116 0.000 0.971 95 V CB 2.197 34.125 31.823 0.175 0.000 1.028 95 V HN 0.690 nan 8.190 nan 0.000 0.430 96 Q N 3.140 123.020 119.800 0.132 0.000 2.333 96 Q HA 0.879 5.201 4.340 -0.030 0.000 0.267 96 Q C -0.964 175.151 176.000 0.190 0.000 1.012 96 Q CA -0.165 55.637 55.803 -0.002 0.000 0.824 96 Q CB 2.101 30.926 28.738 0.144 0.000 1.290 96 Q HN 0.900 nan 8.270 nan 0.000 0.449 97 F N -1.800 118.150 119.950 0.000 0.000 2.693 97 F HA 0.798 5.307 4.527 -0.031 0.000 0.309 97 F C -1.282 174.640 175.800 0.203 0.000 1.129 97 F CA -1.348 56.728 58.000 0.127 0.000 0.948 97 F CB 0.615 39.687 39.000 0.121 0.000 1.315 97 F HN 0.459 nan 8.300 nan 0.000 0.447 98 C N 0.792 120.323 119.300 0.385 0.000 2.401 98 C HA 0.742 5.184 4.460 -0.030 0.000 0.356 98 C C -0.438 174.815 174.990 0.439 0.000 1.192 98 C CA -0.479 58.748 59.018 0.349 0.000 2.028 98 C CB 1.546 29.465 27.740 0.297 0.000 2.344 98 C HN 0.894 nan 8.230 nan 0.000 0.525 99 E N 0.145 120.624 120.200 0.465 0.000 2.234 99 E HA 0.363 4.695 4.350 -0.030 0.000 0.266 99 E C -1.362 175.529 176.600 0.484 0.000 0.877 99 E CA -0.309 56.366 56.400 0.459 0.000 0.758 99 E CB 0.888 30.956 29.700 0.614 0.000 1.170 99 E HN 0.822 nan 8.360 nan 0.000 0.415 100 H N 2.475 121.669 119.070 0.207 0.000 2.551 100 H HA 0.439 4.979 4.556 -0.027 0.000 0.321 100 H C -0.997 174.393 175.328 0.103 0.000 1.028 100 H CA -0.936 55.184 56.048 0.120 0.000 1.215 100 H CB 2.026 31.856 29.762 0.113 0.000 1.414 100 H HN 0.179 nan 8.280 nan 0.000 0.480 101 V N 5.575 125.547 119.914 0.097 0.000 2.709 101 V HA 0.416 4.518 4.120 -0.030 0.000 0.308 101 V C -1.546 174.383 176.094 -0.275 0.000 1.062 101 V CA -0.626 61.670 62.300 -0.005 0.000 0.901 101 V CB 1.458 33.292 31.823 0.018 0.000 1.003 101 V HN 0.509 nan 8.190 nan 0.000 0.425 102 F N 6.063 125.976 119.950 -0.061 0.000 2.443 102 F HA 0.703 5.206 4.527 -0.040 0.000 0.335 102 F C -0.656 175.122 175.800 -0.036 0.000 1.104 102 F CA -0.369 57.671 58.000 0.067 0.000 1.013 102 F CB 1.792 40.911 39.000 0.198 0.000 1.136 102 F HN 0.442 nan 8.300 nan 0.000 0.470 103 Y N 0.734 121.274 120.300 0.400 0.000 2.376 103 Y HA 0.323 4.853 4.550 -0.034 0.000 0.340 103 Y C -0.621 175.479 175.900 0.333 0.000 0.965 103 Y CA -1.282 56.961 58.100 0.238 0.000 1.078 103 Y CB 1.646 40.168 38.460 0.104 0.000 1.193 103 Y HN 0.446 nan 8.280 nan 0.000 0.452 104 D N 2.405 123.008 120.400 0.339 0.000 2.274 104 D HA 0.363 4.985 4.640 -0.030 0.000 0.239 104 D C -1.359 175.001 176.300 0.100 0.000 1.104 104 D CA -0.151 54.037 54.000 0.313 0.000 0.840 104 D CB 0.506 41.496 40.800 0.318 0.000 1.100 104 D HN 0.192 nan 8.370 nan 0.000 0.477 105 F N 2.002 122.030 119.950 0.131 0.000 2.399 105 F HA 0.401 4.948 4.527 0.032 0.000 0.334 105 F C 0.690 176.526 175.800 0.060 0.000 1.097 105 F CA -0.468 57.578 58.000 0.077 0.000 1.076 105 F CB 1.529 40.568 39.000 0.064 0.000 1.162 105 F HN 0.246 nan 8.300 nan 0.000 0.495 106 E N 1.970 122.273 120.200 0.171 0.000 2.244 106 E HA 0.208 4.540 4.350 -0.030 0.000 0.260 106 E C -1.077 175.590 176.600 0.112 0.000 0.884 106 E CA -0.638 55.834 56.400 0.119 0.000 0.777 106 E CB 1.404 31.140 29.700 0.059 0.000 1.197 106 E HN 0.565 nan 8.360 nan 0.000 0.416 107 Q N 1.590 121.455 119.800 0.108 0.000 2.452 107 Q HA -0.340 3.982 4.340 -0.030 0.000 0.318 107 Q C 0.166 176.230 176.000 0.107 0.000 1.386 107 Q CA 0.569 56.422 55.803 0.083 0.000 0.872 107 Q CB -1.408 27.360 28.738 0.049 0.000 1.151 107 Q HN 0.916 nan 8.270 nan 0.000 0.417 108 A N -1.443 121.480 122.820 0.172 0.000 2.979 108 A HA -0.289 4.013 4.320 -0.030 0.000 0.260 108 A C -0.023 177.758 177.584 0.327 0.000 1.282 108 A CA 2.093 54.258 52.037 0.212 0.000 0.971 108 A CB -0.910 18.150 19.000 0.099 0.000 1.124 108 A HN 0.420 nan 8.150 nan 0.000 0.826 109 K N -0.726 119.843 120.400 0.282 0.000 2.375 109 K HA 0.707 5.009 4.320 -0.030 0.000 0.249 109 K C -0.365 176.090 176.600 -0.241 0.000 0.942 109 K CA -0.938 55.399 56.287 0.084 0.000 0.806 109 K CB 1.938 34.434 32.500 -0.006 0.000 1.227 109 K HN 0.298 nan 8.250 nan 0.000 0.430 110 I N 2.648 122.882 120.570 -0.561 0.000 2.662 110 I HA -0.048 4.104 4.170 -0.030 0.000 0.285 110 I C 1.408 177.298 176.117 -0.378 0.000 1.161 110 I CA 0.379 61.226 61.300 -0.755 0.000 1.415 110 I CB 0.288 37.903 38.000 -0.643 0.000 1.385 110 I HN 0.585 nan 8.210 nan 0.000 0.552 111 R N 5.738 126.060 120.500 -0.296 0.000 2.225 111 R HA 0.318 4.640 4.340 -0.030 0.000 0.194 111 R C -0.062 176.127 176.300 -0.185 0.000 0.949 111 R CA 0.635 56.634 56.100 -0.169 0.000 1.088 111 R CB 0.551 30.798 30.300 -0.089 0.000 1.106 111 R HN 0.540 nan 8.270 nan 0.000 0.566 112 R N -0.443 119.903 120.500 -0.256 0.000 2.725 112 R HA 0.602 4.924 4.340 -0.030 0.000 0.277 112 R C -1.516 174.412 176.300 -0.620 0.000 0.987 112 R CA -0.971 54.825 56.100 -0.507 0.000 0.901 112 R CB 2.954 32.821 30.300 -0.722 0.000 1.207 112 R HN -0.116 nan 8.270 nan 0.000 0.463 113 V N 1.541 120.986 119.914 -0.781 0.000 2.709 113 V HA 0.523 4.625 4.120 -0.030 0.000 0.308 113 V C -0.972 174.598 176.094 -0.873 0.000 1.062 113 V CA -0.876 61.042 62.300 -0.636 0.000 0.901 113 V CB 2.204 33.850 31.823 -0.296 0.000 1.003 113 V HN 0.654 nan 8.190 nan 0.000 0.425 114 W N 2.500 123.656 121.300 -0.241 0.000 2.499 114 W HA 0.616 5.251 4.660 -0.043 0.000 0.320 114 W C -0.042 176.415 176.519 -0.102 0.000 1.010 114 W CA -0.433 56.813 57.345 -0.165 0.000 1.267 114 W CB 2.099 31.525 29.460 -0.057 0.000 1.316 114 W HN 0.566 nan 8.180 nan 0.000 0.431 115 S N 2.561 118.284 115.700 0.038 0.000 2.500 115 S HA 0.774 5.226 4.470 -0.030 0.000 0.301 115 S C -1.215 173.479 174.600 0.157 0.000 1.092 115 S CA -0.368 57.902 58.200 0.117 0.000 1.030 115 S CB 1.563 64.843 63.200 0.133 0.000 1.031 115 S HN 0.179 nan 8.310 nan 0.000 0.483 116 V N 5.764 125.791 119.914 0.189 0.000 2.531 116 V HA 0.502 4.604 4.120 -0.030 0.000 0.301 116 V C -0.474 175.704 176.094 0.141 0.000 1.034 116 V CA -0.674 61.709 62.300 0.139 0.000 0.865 116 V CB 1.501 33.398 31.823 0.122 0.000 0.995 116 V HN 0.858 nan 8.190 nan 0.000 0.424 117 L N 2.795 124.077 121.223 0.099 0.000 2.343 117 L HA 0.530 4.852 4.340 -0.030 0.000 0.275 117 L C 0.178 177.071 176.870 0.038 0.000 1.056 117 L CA -0.543 54.364 54.840 0.112 0.000 0.804 117 L CB 1.312 43.393 42.059 0.037 0.000 1.203 117 L HN 0.551 nan 8.230 nan 0.000 0.440 118 D N 1.805 122.259 120.400 0.090 0.000 2.517 118 D HA 0.016 4.638 4.640 -0.030 0.000 0.220 118 D C 0.939 177.237 176.300 -0.004 0.000 1.158 118 D CA 0.197 54.226 54.000 0.048 0.000 0.992 118 D CB 0.569 41.433 40.800 0.106 0.000 1.058 118 D HN 0.392 nan 8.370 nan 0.000 0.516 119 K N 1.534 121.889 120.400 -0.075 0.000 2.097 119 K HA -0.109 4.193 4.320 -0.030 0.000 0.206 119 K C 1.584 178.145 176.600 -0.065 0.000 1.049 119 K CA 0.841 57.052 56.287 -0.126 0.000 0.933 119 K CB 0.254 32.669 32.500 -0.143 0.000 0.717 119 K HN 0.193 nan 8.250 nan 0.000 0.442 120 V N 1.251 121.148 119.914 -0.027 0.000 2.343 120 V HA -0.271 3.831 4.120 -0.030 0.000 0.247 120 V C 2.399 178.505 176.094 0.020 0.000 1.051 120 V CA 1.961 64.258 62.300 -0.005 0.000 1.036 120 V CB -0.705 31.119 31.823 0.002 0.000 0.654 120 V HN 0.510 nan 8.190 nan 0.000 0.451 121 A N 0.004 122.854 122.820 0.050 0.000 1.908 121 A HA -0.214 4.088 4.320 -0.030 0.000 0.218 121 A C 2.162 179.797 177.584 0.086 0.000 1.181 121 A CA 2.171 54.264 52.037 0.093 0.000 0.627 121 A CB -0.543 18.556 19.000 0.164 0.000 0.818 121 A HN 0.535 nan 8.150 nan 0.000 0.445 122 I N -0.659 119.943 120.570 0.054 0.000 2.202 122 I HA -0.236 3.916 4.170 -0.030 0.000 0.242 122 I C 2.484 178.610 176.117 0.015 0.000 1.091 122 I CA 1.519 62.839 61.300 0.032 0.000 1.368 122 I CB -0.538 37.431 38.000 -0.051 0.000 1.058 122 I HN 0.411 nan 8.210 nan 0.000 0.410 123 E N 0.690 120.886 120.200 -0.007 0.000 2.058 123 E HA -0.286 4.046 4.350 -0.030 0.000 0.194 123 E C 2.270 178.875 176.600 0.010 0.000 0.997 123 E CA 1.162 57.558 56.400 -0.007 0.000 0.801 123 E CB -0.235 29.455 29.700 -0.018 0.000 0.746 123 E HN 0.335 nan 8.360 nan 0.000 0.450 124 R N 1.055 121.567 120.500 0.020 0.000 2.094 124 R HA -0.259 4.063 4.340 -0.030 0.000 0.239 124 R C 2.187 178.507 176.300 0.032 0.000 1.137 124 R CA 2.077 58.194 56.100 0.028 0.000 0.943 124 R CB -0.103 30.220 30.300 0.038 0.000 0.850 124 R HN 0.251 nan 8.270 nan 0.000 0.433 125 Q N -0.161 119.665 119.800 0.043 0.000 2.224 125 Q HA -0.061 4.261 4.340 -0.030 0.000 0.203 125 Q C 2.015 178.036 176.000 0.034 0.000 0.970 125 Q CA 1.084 56.915 55.803 0.047 0.000 0.865 125 Q CB 0.134 28.913 28.738 0.068 0.000 0.922 125 Q HN 0.431 nan 8.270 nan 0.000 0.445 126 L N -0.524 120.715 121.223 0.026 0.000 2.446 126 L HA 0.168 4.490 4.340 -0.030 0.000 0.219 126 L C 1.244 178.121 176.870 0.012 0.000 1.116 126 L CA -0.089 54.762 54.840 0.018 0.000 0.844 126 L CB -0.240 41.827 42.059 0.012 0.000 0.970 126 L HN 0.092 nan 8.230 nan 0.000 0.457 127 G N 0.000 108.808 108.800 0.013 0.000 5.446 127 G HA2 0.000 3.942 3.960 -0.030 0.000 0.244 127 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 127 G CA 0.000 45.105 45.100 0.009 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925