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 2fmk_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.047 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 3 D N 1.622 122.004 120.400 -0.030 0.000 2.346 3 D HA 0.240 4.899 4.640 0.031 0.000 0.267 3 D C 0.610 176.947 176.300 0.063 0.000 1.320 3 D CA 0.422 54.424 54.000 0.003 0.000 0.951 3 D CB 0.627 41.427 40.800 -0.000 0.000 1.079 3 D HN 0.306 nan 8.370 nan 0.000 0.509 4 K N 2.960 123.366 120.400 0.010 0.000 2.372 4 K HA 0.013 4.352 4.320 0.031 0.000 0.200 4 K C 1.030 177.725 176.600 0.158 0.000 1.022 4 K CA 0.097 56.369 56.287 -0.026 0.000 1.125 4 K CB 0.391 32.762 32.500 -0.215 0.000 0.855 4 K HN 0.683 nan 8.250 nan 0.000 0.524 5 E N 0.280 120.565 120.200 0.141 0.000 2.474 5 E HA -0.014 4.354 4.350 0.031 0.000 0.194 5 E C 0.431 177.120 176.600 0.148 0.000 1.041 5 E CA -0.279 56.195 56.400 0.124 0.000 0.874 5 E CB -0.036 29.692 29.700 0.047 0.000 0.914 5 E HN -0.071 nan 8.360 nan 0.000 0.498 6 L N 2.841 124.180 121.223 0.192 0.000 2.737 6 L HA -0.088 4.271 4.340 0.031 0.000 0.279 6 L C -0.158 176.765 176.870 0.089 0.000 1.200 6 L CA 1.019 55.899 54.840 0.067 0.000 0.952 6 L CB 0.220 42.260 42.059 -0.031 0.000 1.240 6 L HN 0.067 nan 8.230 nan 0.000 0.486 7 K N 5.420 125.802 120.400 -0.029 0.000 2.262 7 K HA 0.267 4.606 4.320 0.031 0.000 0.282 7 K C -1.101 175.541 176.600 0.071 0.000 1.066 7 K CA -0.499 55.794 56.287 0.010 0.000 0.901 7 K CB 0.352 32.722 32.500 -0.217 0.000 1.089 7 K HN 0.435 nan 8.250 nan 0.000 0.476 8 F N 3.772 123.829 119.950 0.178 0.000 2.399 8 F HA 0.320 4.864 4.527 0.027 0.000 0.334 8 F C 0.028 176.061 175.800 0.388 0.000 1.097 8 F CA -0.923 57.227 58.000 0.250 0.000 1.076 8 F CB 1.088 40.139 39.000 0.085 0.000 1.162 8 F HN 0.333 nan 8.300 nan 0.000 0.495 9 L N 4.135 125.617 121.223 0.432 0.000 2.287 9 L HA 0.608 4.967 4.340 0.031 0.000 0.287 9 L C -1.062 175.897 176.870 0.148 0.000 1.022 9 L CA -0.501 54.432 54.840 0.154 0.000 0.814 9 L CB 1.248 43.107 42.059 -0.334 0.000 1.217 9 L HN 0.333 nan 8.230 nan 0.000 0.420 10 V N 6.300 126.291 119.914 0.128 0.000 2.333 10 V HA 0.439 4.577 4.120 0.031 0.000 0.274 10 V C -0.386 175.735 176.094 0.045 0.000 1.028 10 V CA -0.567 61.790 62.300 0.096 0.000 0.851 10 V CB 1.499 33.377 31.823 0.091 0.000 1.000 10 V HN 0.507 nan 8.190 nan 0.000 0.456 11 V N 4.434 124.366 119.914 0.029 0.000 2.378 11 V HA 0.660 4.799 4.120 0.031 0.000 0.288 11 V C -0.491 175.624 176.094 0.035 0.000 1.016 11 V CA -0.359 61.948 62.300 0.012 0.000 0.840 11 V CB 1.593 33.403 31.823 -0.022 0.000 0.994 11 V HN 0.913 nan 8.190 nan 0.000 0.431 12 D N 2.815 123.246 120.400 0.052 0.000 2.787 12 D HA 0.091 4.750 4.640 0.031 0.000 0.215 12 D C -0.036 176.324 176.300 0.100 0.000 1.246 12 D CA -0.257 53.796 54.000 0.089 0.000 0.798 12 D CB 2.598 43.466 40.800 0.114 0.000 1.649 12 D HN 0.648 nan 8.370 nan 0.000 0.507 13 D N 2.062 122.536 120.400 0.123 0.000 2.312 13 D HA -0.085 4.574 4.640 0.031 0.000 0.211 13 D C 0.750 177.173 176.300 0.205 0.000 0.964 13 D CA 0.076 54.152 54.000 0.126 0.000 0.877 13 D CB -0.005 40.856 40.800 0.102 0.000 0.924 13 D HN 0.249 nan 8.370 nan 0.000 0.515 14 F N 2.298 122.269 119.950 0.034 0.000 2.404 14 F HA 0.137 4.682 4.527 0.030 0.000 0.358 14 F C 1.779 177.598 175.800 0.031 0.000 1.120 14 F CA -0.727 57.292 58.000 0.032 0.000 1.144 14 F CB 1.202 40.224 39.000 0.036 0.000 1.133 14 F HN -0.139 nan 8.300 nan 0.000 0.495 15 S N 1.771 117.394 115.700 -0.128 0.000 2.370 15 S HA -0.216 4.273 4.470 0.031 0.000 0.226 15 S C 1.741 176.077 174.600 -0.441 0.000 1.033 15 S CA 1.876 59.944 58.200 -0.220 0.000 1.011 15 S CB -0.701 62.427 63.200 -0.119 0.000 0.852 15 S HN 0.757 nan 8.310 nan 0.000 0.457 16 T N 1.997 115.969 114.554 -0.970 0.000 2.720 16 T HA -0.046 4.322 4.350 0.031 0.000 0.268 16 T C 1.733 176.124 174.700 -0.516 0.000 1.037 16 T CA 1.770 63.382 62.100 -0.813 0.000 1.144 16 T CB -0.444 67.796 68.868 -1.047 0.000 0.864 16 T HN 0.389 nan 8.240 nan 0.000 0.444 17 M N 1.277 120.568 119.600 -0.514 0.000 2.132 17 M HA 0.059 4.557 4.480 0.031 0.000 0.263 17 M C 2.104 178.393 176.300 -0.017 0.000 1.065 17 M CA 1.398 56.656 55.300 -0.070 0.000 1.122 17 M CB -0.370 32.339 32.600 0.183 0.000 1.365 17 M HN 0.009 nan 8.290 nan 0.000 0.411 18 R N -0.874 119.599 120.500 -0.046 0.000 2.091 18 R HA -0.175 4.184 4.340 0.031 0.000 0.238 18 R C 2.467 178.751 176.300 -0.026 0.000 1.136 18 R CA 1.824 57.917 56.100 -0.011 0.000 0.959 18 R CB -0.587 29.706 30.300 -0.011 0.000 0.856 18 R HN 0.424 nan 8.270 nan 0.000 0.437 19 R N 0.910 121.364 120.500 -0.076 0.000 2.081 19 R HA -0.094 4.265 4.340 0.031 0.000 0.235 19 R C 2.261 178.533 176.300 -0.047 0.000 1.131 19 R CA 1.337 57.397 56.100 -0.067 0.000 0.960 19 R CB -0.205 30.034 30.300 -0.103 0.000 0.856 19 R HN 0.162 nan 8.270 nan 0.000 0.436 20 I N -0.080 120.459 120.570 -0.052 0.000 2.127 20 I HA -0.295 3.894 4.170 0.031 0.000 0.241 20 I C 2.182 178.317 176.117 0.029 0.000 1.075 20 I CA 1.216 62.500 61.300 -0.026 0.000 1.334 20 I CB -0.204 37.770 38.000 -0.044 0.000 1.040 20 I HN 0.041 nan 8.210 nan 0.000 0.405 21 V N 0.721 120.677 119.914 0.070 0.000 2.343 21 V HA -0.285 3.854 4.120 0.031 0.000 0.247 21 V C 2.604 178.700 176.094 0.003 0.000 1.051 21 V CA 1.991 64.336 62.300 0.075 0.000 1.036 21 V CB -0.845 31.027 31.823 0.083 0.000 0.654 21 V HN 0.421 nan 8.190 nan 0.000 0.451 22 R N 0.432 120.932 120.500 -0.000 0.000 2.091 22 R HA -0.213 4.145 4.340 0.031 0.000 0.238 22 R C 2.126 178.417 176.300 -0.016 0.000 1.136 22 R CA 2.375 58.469 56.100 -0.010 0.000 0.959 22 R CB -0.353 29.950 30.300 0.006 0.000 0.856 22 R HN 0.610 nan 8.270 nan 0.000 0.437 23 N N 0.024 118.717 118.700 -0.012 0.000 2.120 23 N HA -0.120 4.639 4.740 0.031 0.000 0.188 23 N C 1.771 177.275 175.510 -0.011 0.000 1.024 23 N CA 1.298 54.340 53.050 -0.013 0.000 0.852 23 N CB -0.032 38.444 38.487 -0.019 0.000 1.003 23 N HN 0.167 nan 8.380 nan 0.000 0.424 24 L N 0.325 121.547 121.223 -0.003 0.000 2.046 24 L HA -0.141 4.217 4.340 0.031 0.000 0.208 24 L C 2.001 178.866 176.870 -0.009 0.000 1.077 24 L CA 0.883 55.727 54.840 0.008 0.000 0.747 24 L CB -0.408 41.680 42.059 0.049 0.000 0.896 24 L HN 0.236 nan 8.230 nan 0.000 0.432 25 L N -0.138 121.052 121.223 -0.056 0.000 2.046 25 L HA -0.256 4.103 4.340 0.031 0.000 0.208 25 L C 2.724 179.607 176.870 0.021 0.000 1.077 25 L CA 1.367 56.158 54.840 -0.081 0.000 0.747 25 L CB -0.500 41.380 42.059 -0.298 0.000 0.896 25 L HN 0.269 nan 8.230 nan 0.000 0.432 26 K N 0.315 120.713 120.400 -0.004 0.000 2.063 26 K HA -0.284 4.055 4.320 0.031 0.000 0.208 26 K C 2.077 178.662 176.600 -0.026 0.000 1.048 26 K CA 1.885 58.168 56.287 -0.006 0.000 0.928 26 K CB 0.003 32.499 32.500 -0.007 0.000 0.713 26 K HN 0.076 nan 8.250 nan 0.000 0.442 27 E N 1.055 121.244 120.200 -0.018 0.000 2.085 27 E HA -0.154 4.214 4.350 0.031 0.000 0.194 27 E C 1.779 178.356 176.600 -0.037 0.000 0.994 27 E CA 1.363 57.750 56.400 -0.022 0.000 0.801 27 E CB -0.227 29.468 29.700 -0.008 0.000 0.743 27 E HN 0.421 nan 8.360 nan 0.000 0.453 28 L N -1.307 119.906 121.223 -0.017 0.000 2.551 28 L HA 0.128 4.487 4.340 0.031 0.000 0.228 28 L C 1.468 178.166 176.870 -0.287 0.000 1.153 28 L CA 0.611 55.429 54.840 -0.035 0.000 0.851 28 L CB -0.167 41.989 42.059 0.161 0.000 0.959 28 L HN 0.483 nan 8.230 nan 0.000 0.451 29 G N -0.799 107.830 108.800 -0.284 0.000 2.163 29 G HA2 -0.247 3.731 3.960 0.031 0.000 0.213 29 G HA3 -0.247 3.731 3.960 0.031 0.000 0.213 29 G C -0.069 174.542 174.900 -0.482 0.000 0.991 29 G CA -0.677 44.184 45.100 -0.397 0.000 0.653 29 G HN 0.141 nan 8.290 nan 0.000 0.518 30 F N 1.518 121.446 119.950 -0.037 0.000 2.334 30 F HA 0.489 5.030 4.527 0.024 0.000 0.367 30 F C 0.997 176.784 175.800 -0.020 0.000 1.115 30 F CA -0.920 57.072 58.000 -0.013 0.000 1.116 30 F CB 1.118 40.073 39.000 -0.075 0.000 1.230 30 F HN 0.017 nan 8.300 nan 0.000 0.484 31 N N 0.766 119.555 118.700 0.148 0.000 2.282 31 N HA 0.015 4.774 4.740 0.031 0.000 0.185 31 N C -0.224 175.354 175.510 0.113 0.000 1.099 31 N CA -0.040 53.065 53.050 0.092 0.000 0.878 31 N CB 0.177 38.689 38.487 0.041 0.000 0.993 31 N HN 0.301 nan 8.380 nan 0.000 0.481 32 N N 1.522 120.322 118.700 0.166 0.000 2.807 32 N HA 0.140 4.899 4.740 0.031 0.000 0.259 32 N C -1.248 174.385 175.510 0.205 0.000 1.149 32 N CA 0.251 53.385 53.050 0.140 0.000 1.042 32 N CB 0.983 39.534 38.487 0.106 0.000 1.367 32 N HN -0.093 nan 8.380 nan 0.000 0.516 33 V N 1.527 121.547 119.914 0.175 0.000 2.577 33 V HA 0.352 4.491 4.120 0.031 0.000 0.303 33 V C -0.169 176.047 176.094 0.204 0.000 1.042 33 V CA -0.802 61.632 62.300 0.223 0.000 0.872 33 V CB 2.575 34.486 31.823 0.146 0.000 0.998 33 V HN 0.279 nan 8.190 nan 0.000 0.423 34 E N 2.563 122.945 120.200 0.303 0.000 2.281 34 E HA 0.667 5.035 4.350 0.031 0.000 0.262 34 E C -0.917 175.796 176.600 0.189 0.000 0.933 34 E CA -0.754 55.804 56.400 0.264 0.000 0.809 34 E CB 2.766 32.712 29.700 0.409 0.000 1.242 34 E HN 0.715 nan 8.360 nan 0.000 0.418 35 E N -0.045 120.224 120.200 0.115 0.000 2.244 35 E HA 0.749 5.117 4.350 0.031 0.000 0.266 35 E C -1.111 175.505 176.600 0.028 0.000 0.914 35 E CA -1.022 55.416 56.400 0.063 0.000 0.794 35 E CB 2.274 32.003 29.700 0.050 0.000 1.210 35 E HN 0.480 nan 8.360 nan 0.000 0.414 36 A N 1.083 123.906 122.820 0.006 0.000 2.515 36 A HA 0.340 4.679 4.320 0.031 0.000 0.296 36 A C 0.063 177.652 177.584 0.008 0.000 1.094 36 A CA -0.660 51.372 52.037 -0.008 0.000 0.718 36 A CB 1.097 20.067 19.000 -0.049 0.000 1.307 36 A HN 0.837 nan 8.150 nan 0.000 0.408 37 E N -0.034 120.173 120.200 0.013 0.000 2.460 37 E HA 0.258 4.627 4.350 0.031 0.000 0.200 37 E C -0.257 176.360 176.600 0.029 0.000 1.011 37 E CA 0.697 57.115 56.400 0.030 0.000 0.912 37 E CB 0.025 29.746 29.700 0.035 0.000 0.953 37 E HN 0.713 nan 8.360 nan 0.000 0.494 38 D N -2.020 118.386 120.400 0.010 0.000 2.713 38 D HA 0.195 4.854 4.640 0.031 0.000 0.306 38 D C 0.812 177.101 176.300 -0.019 0.000 1.299 38 D CA -0.379 53.625 54.000 0.006 0.000 0.823 38 D CB 0.171 40.979 40.800 0.014 0.000 1.353 38 D HN -0.127 nan 8.370 nan 0.000 0.447 39 G N -0.666 108.119 108.800 -0.026 0.000 2.432 39 G HA2 -0.145 3.834 3.960 0.031 0.000 0.219 39 G HA3 -0.145 3.834 3.960 0.031 0.000 0.219 39 G C 1.230 176.102 174.900 -0.045 0.000 1.135 39 G CA 1.139 46.210 45.100 -0.047 0.000 0.767 39 G HN 0.284 nan 8.290 nan 0.000 0.550 40 V N 1.015 120.911 119.914 -0.029 0.000 2.323 40 V HA -0.130 4.009 4.120 0.031 0.000 0.244 40 V C 2.523 178.600 176.094 -0.028 0.000 1.041 40 V CA 2.098 64.382 62.300 -0.025 0.000 1.025 40 V CB -0.337 31.478 31.823 -0.013 0.000 0.656 40 V HN 0.352 nan 8.190 nan 0.000 0.451 41 D N 0.496 120.881 120.400 -0.024 0.000 2.123 41 D HA -0.173 4.485 4.640 0.031 0.000 0.196 41 D C 2.135 178.404 176.300 -0.052 0.000 0.992 41 D CA 1.755 55.739 54.000 -0.025 0.000 0.833 41 D CB -0.149 40.643 40.800 -0.013 0.000 0.954 41 D HN 0.359 nan 8.370 nan 0.000 0.455 42 A N 0.107 122.884 122.820 -0.072 0.000 1.902 42 A HA -0.116 4.223 4.320 0.031 0.000 0.217 42 A C 2.541 180.042 177.584 -0.138 0.000 1.181 42 A CA 1.280 53.242 52.037 -0.124 0.000 0.623 42 A CB -0.872 18.057 19.000 -0.119 0.000 0.818 42 A HN 0.371 nan 8.150 nan 0.000 0.443 43 L N -0.637 120.530 121.223 -0.093 0.000 2.093 43 L HA -0.200 4.158 4.340 0.031 0.000 0.208 43 L C 2.332 179.166 176.870 -0.059 0.000 1.085 43 L CA 1.520 56.312 54.840 -0.079 0.000 0.755 43 L CB -0.619 41.405 42.059 -0.057 0.000 0.904 43 L HN 0.498 nan 8.230 nan 0.000 0.435 44 N N -0.406 118.267 118.700 -0.045 0.000 2.084 44 N HA -0.178 4.580 4.740 0.031 0.000 0.190 44 N C 1.759 177.261 175.510 -0.013 0.000 1.030 44 N CA 0.887 53.924 53.050 -0.021 0.000 0.849 44 N CB 0.086 38.566 38.487 -0.010 0.000 1.012 44 N HN 0.217 nan 8.380 nan 0.000 0.423 45 K N 1.025 121.396 120.400 -0.048 0.000 2.057 45 K HA -0.087 4.251 4.320 0.031 0.000 0.207 45 K C 1.998 178.587 176.600 -0.019 0.000 1.049 45 K CA 0.802 57.068 56.287 -0.035 0.000 0.931 45 K CB -0.485 31.929 32.500 -0.144 0.000 0.714 45 K HN 0.288 nan 8.250 nan 0.000 0.440 46 L N 1.405 122.534 121.223 -0.158 0.000 2.191 46 L HA -0.164 4.194 4.340 0.031 0.000 0.212 46 L C 2.268 179.188 176.870 0.084 0.000 1.103 46 L CA 0.858 55.646 54.840 -0.088 0.000 0.769 46 L CB -0.303 41.666 42.059 -0.151 0.000 0.908 46 L HN 0.137 nan 8.230 nan 0.000 0.438 47 Q N -0.313 119.518 119.800 0.052 0.000 2.488 47 Q HA 0.003 4.361 4.340 0.031 0.000 0.211 47 Q C 2.179 178.229 176.000 0.084 0.000 0.967 47 Q CA 1.008 56.845 55.803 0.057 0.000 0.926 47 Q CB -0.046 28.708 28.738 0.028 0.000 0.992 47 Q HN 0.494 nan 8.270 nan 0.000 0.506 48 A N 0.473 123.375 122.820 0.136 0.000 2.167 48 A HA 0.337 4.675 4.320 0.031 0.000 0.214 48 A C 1.048 178.696 177.584 0.107 0.000 1.151 48 A CA 0.949 53.062 52.037 0.127 0.000 0.735 48 A CB -0.327 18.770 19.000 0.161 0.000 0.802 48 A HN 0.375 nan 8.150 nan 0.000 0.467 49 G N -3.088 105.806 108.800 0.156 0.000 2.781 49 G HA2 0.362 4.341 3.960 0.031 0.000 0.683 49 G HA3 0.362 4.341 3.960 0.031 0.000 0.683 49 G C 1.067 175.966 174.900 -0.002 0.000 1.390 49 G CA 0.302 45.456 45.100 0.091 0.000 0.850 49 G HN 2.056 nan 8.290 nan 0.000 0.557 50 G N -1.516 107.264 108.800 -0.034 0.000 2.225 50 G HA2 -0.097 3.881 3.960 0.031 0.000 0.254 50 G HA3 -0.097 3.881 3.960 0.031 0.000 0.254 50 G C 0.576 175.361 174.900 -0.192 0.000 0.988 50 G CA 0.854 45.867 45.100 -0.144 0.000 0.625 50 G HN 1.646 nan 8.290 nan 0.000 0.527 51 F N 1.342 121.280 119.950 -0.020 0.000 2.543 51 F HA 0.482 5.026 4.527 0.029 0.000 0.375 51 F C 1.644 177.404 175.800 -0.067 0.000 1.075 51 F CA 1.116 59.095 58.000 -0.035 0.000 1.225 51 F CB 1.526 40.510 39.000 -0.025 0.000 1.099 51 F HN 0.059 nan 8.300 nan 0.000 0.561 52 G N 2.765 111.598 108.800 0.055 0.000 3.062 52 G HA2 0.178 4.157 3.960 0.031 0.000 0.228 52 G HA3 0.178 4.157 3.960 0.031 0.000 0.228 52 G C -0.789 174.077 174.900 -0.057 0.000 1.094 52 G CA 0.189 45.272 45.100 -0.029 0.000 0.782 52 G HN 0.427 nan 8.290 nan 0.000 0.541 53 F N 0.244 120.037 119.950 -0.263 0.000 2.654 53 F HA 0.557 5.102 4.527 0.031 0.000 0.314 53 F C -1.510 174.184 175.800 -0.176 0.000 1.116 53 F CA -1.309 56.479 58.000 -0.352 0.000 1.017 53 F CB 1.623 40.085 39.000 -0.897 0.000 1.285 53 F HN -0.171 nan 8.300 nan 0.000 0.448 54 I N 6.247 126.829 120.570 0.021 0.000 2.433 54 I HA 0.497 4.686 4.170 0.031 0.000 0.292 54 I C -0.863 175.393 176.117 0.231 0.000 1.001 54 I CA -0.699 60.661 61.300 0.101 0.000 1.119 54 I CB 1.985 39.940 38.000 -0.074 0.000 1.289 54 I HN 0.377 nan 8.210 nan 0.000 0.438 55 I N 4.795 125.510 120.570 0.241 0.000 2.389 55 I HA 0.348 4.536 4.170 0.031 0.000 0.288 55 I C -0.220 175.924 176.117 0.046 0.000 0.999 55 I CA -0.190 61.205 61.300 0.158 0.000 1.129 55 I CB 1.836 39.934 38.000 0.164 0.000 1.288 55 I HN 0.458 nan 8.210 nan 0.000 0.444 56 S N 4.276 119.966 115.700 -0.017 0.000 2.538 56 S HA 0.343 4.831 4.470 0.031 0.000 0.288 56 S C -0.876 173.697 174.600 -0.046 0.000 1.108 56 S CA -0.661 57.516 58.200 -0.039 0.000 0.971 56 S CB 1.750 64.904 63.200 -0.077 0.000 1.041 56 S HN 0.645 nan 8.310 nan 0.000 0.483 57 D N 2.040 122.442 120.400 0.002 0.000 2.371 57 D HA 0.194 4.852 4.640 0.031 0.000 0.242 57 D C 0.508 176.862 176.300 0.089 0.000 1.218 57 D CA -0.300 53.733 54.000 0.054 0.000 0.945 57 D CB 0.407 41.261 40.800 0.091 0.000 1.137 57 D HN 0.571 nan 8.370 nan 0.000 0.464 58 W N 1.103 122.379 121.300 -0.040 0.000 2.916 58 W HA 0.140 4.818 4.660 0.029 0.000 0.289 58 W C -0.229 176.289 176.519 -0.002 0.000 1.036 58 W CA 0.133 57.465 57.345 -0.021 0.000 1.776 58 W CB -0.754 28.702 29.460 -0.006 0.000 1.176 58 W HN 0.271 nan 8.180 nan 0.000 0.534 59 N N 2.234 121.164 118.700 0.383 0.000 2.416 59 N HA 0.101 4.859 4.740 0.031 0.000 0.271 59 N C -0.413 175.184 175.510 0.144 0.000 1.245 59 N CA 0.933 54.114 53.050 0.219 0.000 0.940 59 N CB -0.045 38.490 38.487 0.079 0.000 1.175 59 N HN 0.101 nan 8.380 nan 0.000 0.483 60 M N 2.075 121.753 119.600 0.130 0.000 2.470 60 M HA 0.391 4.890 4.480 0.031 0.000 0.285 60 M C -2.500 173.840 176.300 0.067 0.000 1.213 60 M CA -1.654 53.697 55.300 0.085 0.000 0.901 60 M CB 3.084 35.726 32.600 0.071 0.000 1.718 60 M HN 0.145 nan 8.290 nan 0.000 0.469 61 P HA 0.328 nan 4.420 nan 0.000 0.275 61 P C -0.391 176.927 177.300 0.030 0.000 1.266 61 P CA 0.111 63.234 63.100 0.039 0.000 0.793 61 P CB 0.661 32.381 31.700 0.032 0.000 1.074 62 N N -2.100 116.614 118.700 0.024 0.000 1.823 62 N HA -0.215 4.544 4.740 0.031 0.000 0.214 62 N C 0.271 175.787 175.510 0.010 0.000 0.706 62 N CA 1.946 55.005 53.050 0.015 0.000 4.239 62 N CB -1.112 37.381 38.487 0.011 0.000 0.705 62 N HN 0.629 nan 8.380 nan 0.000 0.239 63 M N 1.878 121.483 119.600 0.008 0.000 2.255 63 M HA 0.208 4.707 4.480 0.031 0.000 0.275 63 M C -1.631 174.670 176.300 0.002 0.000 1.050 63 M CA -0.582 54.718 55.300 -0.000 0.000 0.978 63 M CB 1.644 34.232 32.600 -0.019 0.000 1.761 63 M HN 0.223 nan 8.290 nan 0.000 0.479 64 D N 3.051 123.459 120.400 0.014 0.000 2.371 64 D HA 0.334 4.993 4.640 0.031 0.000 0.242 64 D C 1.149 177.395 176.300 -0.090 0.000 1.218 64 D CA 0.088 54.103 54.000 0.026 0.000 0.945 64 D CB 0.655 41.539 40.800 0.139 0.000 1.137 64 D HN 0.675 nan 8.370 nan 0.000 0.464 65 G N -0.462 108.246 108.800 -0.153 0.000 2.443 65 G HA2 -0.193 3.785 3.960 0.031 0.000 0.219 65 G HA3 -0.193 3.785 3.960 0.031 0.000 0.219 65 G C 1.256 175.876 174.900 -0.467 0.000 1.131 65 G CA 0.598 45.534 45.100 -0.273 0.000 0.775 65 G HN 0.422 nan 8.290 nan 0.000 0.547 66 L N 0.326 121.095 121.223 -0.757 0.000 2.056 66 L HA 0.093 4.451 4.340 0.031 0.000 0.207 66 L C 2.615 179.291 176.870 -0.324 0.000 1.078 66 L CA 1.572 55.997 54.840 -0.691 0.000 0.749 66 L CB -0.287 41.264 42.059 -0.847 0.000 0.901 66 L HN 0.067 nan 8.230 nan 0.000 0.433 67 E N -0.457 119.615 120.200 -0.214 0.000 2.051 67 E HA -0.236 4.133 4.350 0.031 0.000 0.192 67 E C 2.164 178.690 176.600 -0.123 0.000 0.991 67 E CA 1.419 57.746 56.400 -0.122 0.000 0.799 67 E CB -0.569 29.090 29.700 -0.068 0.000 0.748 67 E HN 0.388 nan 8.360 nan 0.000 0.449 68 L N 1.134 122.274 121.223 -0.138 0.000 2.012 68 L HA -0.188 4.170 4.340 0.031 0.000 0.210 68 L C 2.407 179.195 176.870 -0.136 0.000 1.073 68 L CA 1.485 56.250 54.840 -0.124 0.000 0.748 68 L CB -0.884 41.101 42.059 -0.124 0.000 0.891 68 L HN 0.155 nan 8.230 nan 0.000 0.431 69 L N -0.368 120.751 121.223 -0.174 0.000 2.042 69 L HA -0.224 4.134 4.340 0.031 0.000 0.210 69 L C 2.448 179.238 176.870 -0.133 0.000 1.076 69 L CA 1.916 56.656 54.840 -0.166 0.000 0.749 69 L CB -0.733 41.202 42.059 -0.208 0.000 0.893 69 L HN 0.271 nan 8.230 nan 0.000 0.432 70 K N -1.233 119.090 120.400 -0.129 0.000 2.097 70 K HA -0.114 4.224 4.320 0.031 0.000 0.206 70 K C 1.905 178.458 176.600 -0.078 0.000 1.049 70 K CA 1.799 58.029 56.287 -0.095 0.000 0.933 70 K CB -0.402 32.047 32.500 -0.085 0.000 0.717 70 K HN 0.397 nan 8.250 nan 0.000 0.442 71 T N 1.698 116.204 114.554 -0.080 0.000 2.708 71 T HA -0.109 4.260 4.350 0.031 0.000 0.266 71 T C 1.911 176.571 174.700 -0.067 0.000 1.037 71 T CA 1.181 63.242 62.100 -0.066 0.000 1.146 71 T CB -0.193 68.636 68.868 -0.065 0.000 0.865 71 T HN 0.121 nan 8.240 nan 0.000 0.435 72 I N 0.531 121.052 120.570 -0.081 0.000 2.226 72 I HA -0.159 4.030 4.170 0.031 0.000 0.245 72 I C 2.738 178.810 176.117 -0.075 0.000 1.100 72 I CA 1.100 62.350 61.300 -0.082 0.000 1.374 72 I CB -0.224 37.715 38.000 -0.102 0.000 1.057 72 I HN 0.028 nan 8.210 nan 0.000 0.413 73 R N 0.673 121.126 120.500 -0.077 0.000 2.189 73 R HA -0.013 4.346 4.340 0.031 0.000 0.223 73 R C 1.941 178.210 176.300 -0.053 0.000 1.092 73 R CA 1.285 57.344 56.100 -0.068 0.000 0.989 73 R CB -0.520 29.738 30.300 -0.069 0.000 0.876 73 R HN 0.369 nan 8.270 nan 0.000 0.457 74 A N 0.286 123.076 122.820 -0.050 0.000 2.267 74 A HA 0.015 4.353 4.320 0.031 0.000 0.213 74 A C 0.356 177.919 177.584 -0.035 0.000 1.192 74 A CA -0.196 51.818 52.037 -0.039 0.000 0.851 74 A CB 0.213 19.191 19.000 -0.037 0.000 0.881 74 A HN -0.001 nan 8.150 nan 0.000 0.494 75 D N 0.254 120.631 120.400 -0.038 0.000 2.249 75 D HA 0.225 4.883 4.640 0.031 0.000 0.246 75 D C 1.329 177.611 176.300 -0.030 0.000 1.114 75 D CA 0.620 54.601 54.000 -0.033 0.000 0.854 75 D CB 1.544 42.323 40.800 -0.036 0.000 1.132 75 D HN 0.231 nan 8.370 nan 0.000 0.461 76 S N 2.688 118.374 115.700 -0.023 0.000 2.423 76 S HA -0.124 4.365 4.470 0.031 0.000 0.231 76 S C 1.816 176.405 174.600 -0.019 0.000 1.014 76 S CA 0.757 58.944 58.200 -0.020 0.000 0.965 76 S CB -0.009 63.181 63.200 -0.016 0.000 0.785 76 S HN 0.458 nan 8.310 nan 0.000 0.495 77 A N 1.827 124.637 122.820 -0.017 0.000 2.172 77 A HA 0.328 4.667 4.320 0.031 0.000 0.216 77 A C 1.809 179.384 177.584 -0.015 0.000 1.154 77 A CA 1.105 53.135 52.037 -0.013 0.000 0.701 77 A CB -0.682 18.313 19.000 -0.008 0.000 0.789 77 A HN 0.932 nan 8.150 nan 0.000 0.465 78 M N -3.135 116.449 119.600 -0.026 0.000 4.311 78 M HA 0.153 4.652 4.480 0.031 0.000 0.565 78 M C 0.933 177.202 176.300 -0.051 0.000 1.923 78 M CA 0.591 55.869 55.300 -0.036 0.000 0.604 78 M CB -0.631 31.947 32.600 -0.037 0.000 1.527 78 M HN 0.171 nan 8.290 nan 0.000 0.607 79 S N 1.464 117.136 115.700 -0.045 0.000 2.402 79 S HA -0.045 4.443 4.470 0.031 0.000 0.233 79 S C 1.480 176.043 174.600 -0.063 0.000 1.030 79 S CA 1.492 59.661 58.200 -0.051 0.000 1.003 79 S CB -0.254 62.922 63.200 -0.040 0.000 0.813 79 S HN 0.722 nan 8.310 nan 0.000 0.477 80 A N 0.150 122.932 122.820 -0.063 0.000 2.465 80 A HA 0.572 4.910 4.320 0.031 0.000 0.255 80 A C 0.419 177.940 177.584 -0.105 0.000 1.274 80 A CA -0.562 51.431 52.037 -0.073 0.000 0.920 80 A CB -0.240 18.728 19.000 -0.054 0.000 1.033 80 A HN 0.493 nan 8.150 nan 0.000 0.516 81 L N 1.935 123.088 121.223 -0.116 0.000 2.584 81 L HA 0.248 4.606 4.340 0.031 0.000 0.272 81 L C -2.476 174.235 176.870 -0.264 0.000 1.195 81 L CA -1.521 53.221 54.840 -0.163 0.000 0.920 81 L CB 0.018 41.999 42.059 -0.129 0.000 1.173 81 L HN 0.004 nan 8.230 nan 0.000 0.489 82 P HA 0.104 nan 4.420 nan 0.000 0.268 82 P C -1.282 175.603 177.300 -0.693 0.000 1.204 82 P CA 0.027 62.737 63.100 -0.651 0.000 0.768 82 P CB 0.686 31.699 31.700 -1.144 0.000 0.842 83 V N 4.846 124.499 119.914 -0.436 0.000 2.447 83 V HA 0.224 4.362 4.120 0.031 0.000 0.292 83 V C -0.275 175.723 176.094 -0.161 0.000 1.021 83 V CA -0.688 61.450 62.300 -0.270 0.000 0.850 83 V CB 1.558 33.268 31.823 -0.188 0.000 1.005 83 V HN 0.348 nan 8.190 nan 0.000 0.426 84 L N 6.561 127.759 121.223 -0.041 0.000 2.265 84 L HA 0.587 4.945 4.340 0.031 0.000 0.288 84 L C 0.011 176.835 176.870 -0.077 0.000 1.058 84 L CA 0.022 54.870 54.840 0.013 0.000 0.809 84 L CB 1.134 43.290 42.059 0.161 0.000 1.179 84 L HN 0.498 nan 8.230 nan 0.000 0.429 85 M N 5.791 125.293 119.600 -0.164 0.000 2.200 85 M HA 0.308 4.806 4.480 0.031 0.000 0.355 85 M C -0.666 175.409 176.300 -0.375 0.000 1.283 85 M CA -0.107 55.007 55.300 -0.310 0.000 1.124 85 M CB 0.936 33.218 32.600 -0.530 0.000 1.625 85 M HN 0.302 nan 8.290 nan 0.000 0.463 86 V N 2.883 122.628 119.914 -0.282 0.000 2.419 86 V HA 0.622 4.760 4.120 0.031 0.000 0.287 86 V C -0.112 175.902 176.094 -0.134 0.000 1.017 86 V CA -0.427 61.704 62.300 -0.282 0.000 0.844 86 V CB 1.742 33.367 31.823 -0.330 0.000 1.011 86 V HN 0.986 nan 8.190 nan 0.000 0.429 87 T N 2.787 117.280 114.554 -0.102 0.000 2.885 87 T HA 0.598 4.967 4.350 0.031 0.000 0.322 87 T C 0.788 175.534 174.700 0.076 0.000 1.387 87 T CA 0.471 62.585 62.100 0.022 0.000 1.041 87 T CB 2.032 70.939 68.868 0.065 0.000 1.287 87 T HN 0.679 nan 8.240 nan 0.000 0.491 88 A N 1.906 124.774 122.820 0.080 0.000 2.119 88 A HA 0.219 4.557 4.320 0.031 0.000 0.217 88 A C 0.906 178.510 177.584 0.033 0.000 1.153 88 A CA 0.918 52.992 52.037 0.061 0.000 0.692 88 A CB -0.585 18.432 19.000 0.028 0.000 0.799 88 A HN 0.768 nan 8.150 nan 0.000 0.458 89 E N 0.519 120.724 120.200 0.009 0.000 2.383 89 E HA 0.356 4.724 4.350 0.031 0.000 0.257 89 E C 0.205 176.844 176.600 0.066 0.000 1.079 89 E CA 0.712 57.060 56.400 -0.086 0.000 0.934 89 E CB 0.336 29.819 29.700 -0.362 0.000 0.978 89 E HN 0.262 nan 8.360 nan 0.000 0.462 90 A N 5.521 128.338 122.820 -0.004 0.000 2.624 90 A HA 0.173 4.512 4.320 0.031 0.000 0.287 90 A C -0.147 177.410 177.584 -0.044 0.000 1.087 90 A CA -0.499 51.553 52.037 0.024 0.000 0.964 90 A CB 0.161 19.188 19.000 0.045 0.000 1.231 90 A HN 0.457 nan 8.150 nan 0.000 0.551 91 K N 1.000 121.347 120.400 -0.087 0.000 2.368 91 K HA 0.118 4.457 4.320 0.031 0.000 0.282 91 K C 0.926 177.471 176.600 -0.090 0.000 1.035 91 K CA -0.212 56.023 56.287 -0.087 0.000 0.973 91 K CB 1.420 33.858 32.500 -0.104 0.000 0.957 91 K HN 0.375 nan 8.250 nan 0.000 0.474 92 K N 3.009 123.365 120.400 -0.073 0.000 2.052 92 K HA -0.274 4.064 4.320 0.031 0.000 0.215 92 K C 1.193 177.754 176.600 -0.065 0.000 1.053 92 K CA 1.770 58.011 56.287 -0.075 0.000 0.934 92 K CB 0.183 32.652 32.500 -0.052 0.000 0.717 92 K HN 0.506 nan 8.250 nan 0.000 0.450 93 E N 0.556 120.730 120.200 -0.044 0.000 2.097 93 E HA -0.217 4.152 4.350 0.031 0.000 0.196 93 E C 1.850 178.460 176.600 0.016 0.000 1.000 93 E CA 1.264 57.655 56.400 -0.016 0.000 0.804 93 E CB -0.423 29.270 29.700 -0.012 0.000 0.740 93 E HN 0.514 nan 8.360 nan 0.000 0.454 94 N N 0.462 119.160 118.700 -0.003 0.000 2.171 94 N HA -0.062 4.696 4.740 0.031 0.000 0.184 94 N C 2.197 177.834 175.510 0.212 0.000 1.021 94 N CA 0.703 53.808 53.050 0.093 0.000 0.854 94 N CB -0.081 38.267 38.487 -0.233 0.000 0.994 94 N HN 0.144 nan 8.380 nan 0.000 0.426 95 I N 1.496 122.032 120.570 -0.057 0.000 2.226 95 I HA -0.236 3.952 4.170 0.031 0.000 0.245 95 I C 2.168 178.202 176.117 -0.138 0.000 1.100 95 I CA 1.018 62.106 61.300 -0.353 0.000 1.374 95 I CB -0.198 37.454 38.000 -0.581 0.000 1.057 95 I HN 0.047 nan 8.210 nan 0.000 0.413 96 I N 0.690 121.222 120.570 -0.064 0.000 2.226 96 I HA -0.308 3.881 4.170 0.031 0.000 0.245 96 I C 2.790 178.925 176.117 0.031 0.000 1.100 96 I CA 1.410 62.698 61.300 -0.020 0.000 1.374 96 I CB -0.534 37.457 38.000 -0.016 0.000 1.057 96 I HN 0.197 nan 8.210 nan 0.000 0.413 97 A N 0.781 123.653 122.820 0.086 0.000 1.877 97 A HA -0.184 4.155 4.320 0.031 0.000 0.216 97 A C 2.567 180.204 177.584 0.089 0.000 1.186 97 A CA 1.959 54.062 52.037 0.111 0.000 0.620 97 A CB -0.950 18.166 19.000 0.194 0.000 0.822 97 A HN 0.429 nan 8.150 nan 0.000 0.443 98 A N -0.069 122.843 122.820 0.154 0.000 1.883 98 A HA 0.093 4.432 4.320 0.031 0.000 0.217 98 A C 2.551 180.168 177.584 0.055 0.000 1.186 98 A CA 2.443 54.526 52.037 0.078 0.000 0.624 98 A CB -1.190 18.003 19.000 0.321 0.000 0.822 98 A HN 1.153 nan 8.150 nan 0.000 0.444 99 A N -1.038 121.822 122.820 0.067 0.000 1.883 99 A HA -0.233 4.105 4.320 0.031 0.000 0.217 99 A C 2.119 179.708 177.584 0.008 0.000 1.186 99 A CA 1.780 53.836 52.037 0.032 0.000 0.624 99 A CB -0.555 18.450 19.000 0.009 0.000 0.822 99 A HN 0.563 nan 8.150 nan 0.000 0.444 100 Q N -0.797 119.007 119.800 0.007 0.000 2.167 100 Q HA -0.051 4.308 4.340 0.031 0.000 0.202 100 Q C 2.195 178.186 176.000 -0.014 0.000 0.970 100 Q CA 1.328 57.130 55.803 -0.002 0.000 0.855 100 Q CB -0.539 28.202 28.738 0.004 0.000 0.911 100 Q HN 0.676 nan 8.270 nan 0.000 0.438 101 A N 0.021 122.828 122.820 -0.023 0.000 2.239 101 A HA 0.235 4.574 4.320 0.031 0.000 0.209 101 A C 1.411 178.961 177.584 -0.057 0.000 1.171 101 A CA 1.115 53.123 52.037 -0.048 0.000 0.768 101 A CB -0.235 18.716 19.000 -0.081 0.000 0.790 101 A HN 0.450 nan 8.150 nan 0.000 0.478 102 G N -2.306 106.468 108.800 -0.043 0.000 2.138 102 G HA2 0.183 4.161 3.960 0.031 0.000 0.193 102 G HA3 0.183 4.161 3.960 0.031 0.000 0.193 102 G C 0.313 175.179 174.900 -0.056 0.000 0.998 102 G CA 0.052 45.124 45.100 -0.048 0.000 0.668 102 G HN 1.531 nan 8.290 nan 0.000 0.516 103 A N 0.325 123.122 122.820 -0.039 0.000 2.540 103 A HA 0.630 4.968 4.320 0.031 0.000 0.239 103 A C 1.574 179.144 177.584 -0.023 0.000 1.061 103 A CA 1.271 53.290 52.037 -0.031 0.000 0.758 103 A CB 0.348 19.374 19.000 0.044 0.000 0.991 103 A HN 1.039 nan 8.150 nan 0.000 0.502 104 S N 1.204 116.870 115.700 -0.057 0.000 2.436 104 S HA 0.319 4.808 4.470 0.031 0.000 0.228 104 S C 0.988 175.586 174.600 -0.003 0.000 1.014 104 S CA 0.816 58.983 58.200 -0.055 0.000 0.950 104 S CB -0.014 63.107 63.200 -0.132 0.000 0.784 104 S HN 1.426 nan 8.310 nan 0.000 0.504 105 G N -0.806 108.009 108.800 0.025 0.000 2.548 105 G HA2 0.568 4.546 3.960 0.031 0.000 0.301 105 G HA3 0.568 4.546 3.960 0.031 0.000 0.301 105 G C -2.294 172.681 174.900 0.126 0.000 1.349 105 G CA -0.674 44.468 45.100 0.069 0.000 0.792 105 G HN 0.107 nan 8.290 nan 0.000 0.481 106 Y N -0.276 120.018 120.300 -0.011 0.000 2.313 106 Y HA 0.512 5.079 4.550 0.028 0.000 0.320 106 Y C -1.075 174.815 175.900 -0.018 0.000 1.171 106 Y CA -0.676 57.424 58.100 0.000 0.000 1.093 106 Y CB 2.069 40.547 38.460 0.030 0.000 1.224 106 Y HN 0.464 nan 8.280 nan 0.000 0.421 107 V N 6.732 126.609 119.914 -0.061 0.000 2.448 107 V HA 0.478 4.616 4.120 0.031 0.000 0.295 107 V C -0.530 175.553 176.094 -0.018 0.000 1.025 107 V CA -0.921 61.346 62.300 -0.055 0.000 0.859 107 V CB 1.650 33.295 31.823 -0.297 0.000 0.988 107 V HN 0.585 nan 8.190 nan 0.000 0.431 108 V N 2.601 122.602 119.914 0.144 0.000 2.546 108 V HA 0.546 4.684 4.120 0.031 0.000 0.284 108 V C 0.059 176.271 176.094 0.197 0.000 1.050 108 V CA -0.933 61.472 62.300 0.176 0.000 0.981 108 V CB 0.620 32.562 31.823 0.200 0.000 0.990 108 V HN 0.811 nan 8.190 nan 0.000 0.474 109 K N 4.985 125.511 120.400 0.210 0.000 2.218 109 K HA 0.460 4.798 4.320 0.031 0.000 0.276 109 K C -2.253 174.445 176.600 0.164 0.000 1.022 109 K CA -1.282 55.174 56.287 0.282 0.000 0.946 109 K CB 0.543 33.194 32.500 0.251 0.000 1.000 109 K HN 0.692 nan 8.250 nan 0.000 0.468 110 P HA 0.159 nan 4.420 nan 0.000 0.278 110 P C -1.077 176.328 177.300 0.175 0.000 1.238 110 P CA -0.337 62.827 63.100 0.108 0.000 0.794 110 P CB 0.360 32.071 31.700 0.018 0.000 0.955 111 F N -1.411 118.559 119.950 0.033 0.000 2.588 111 F HA 0.696 5.240 4.527 0.027 0.000 0.314 111 F C 0.053 175.865 175.800 0.020 0.000 1.069 111 F CA -1.031 56.986 58.000 0.028 0.000 0.931 111 F CB 1.029 40.046 39.000 0.028 0.000 1.260 111 F HN 0.329 nan 8.300 nan 0.000 0.465 112 T N -0.778 113.850 114.554 0.124 0.000 2.902 112 T HA 0.565 4.933 4.350 0.031 0.000 0.280 112 T C 1.078 175.860 174.700 0.137 0.000 0.992 112 T CA -0.224 61.898 62.100 0.037 0.000 1.015 112 T CB 1.488 70.388 68.868 0.053 0.000 1.044 112 T HN 1.063 nan 8.240 nan 0.000 0.520 113 A N 1.373 124.226 122.820 0.056 0.000 1.917 113 A HA 0.076 4.415 4.320 0.031 0.000 0.219 113 A C 2.620 180.265 177.584 0.102 0.000 1.182 113 A CA 2.055 54.145 52.037 0.089 0.000 0.633 113 A CB -1.569 17.451 19.000 0.034 0.000 0.819 113 A HN 1.264 nan 8.150 nan 0.000 0.448 114 A N -1.231 121.635 122.820 0.077 0.000 1.902 114 A HA -0.083 4.255 4.320 0.031 0.000 0.217 114 A C 2.305 179.935 177.584 0.076 0.000 1.181 114 A CA 2.294 54.370 52.037 0.065 0.000 0.623 114 A CB -1.271 17.759 19.000 0.049 0.000 0.818 114 A HN 0.440 nan 8.150 nan 0.000 0.443 115 T N 0.053 114.673 114.554 0.110 0.000 2.684 115 T HA -0.152 4.217 4.350 0.031 0.000 0.267 115 T C 1.840 176.580 174.700 0.066 0.000 1.036 115 T CA 1.597 63.759 62.100 0.104 0.000 1.148 115 T CB -0.379 68.583 68.868 0.157 0.000 0.863 115 T HN 0.305 nan 8.240 nan 0.000 0.436 116 L N 1.233 122.521 121.223 0.109 0.000 2.017 116 L HA -0.062 4.296 4.340 0.031 0.000 0.208 116 L C 2.543 179.399 176.870 -0.024 0.000 1.073 116 L CA 2.019 56.862 54.840 0.005 0.000 0.745 116 L CB -0.615 41.494 42.059 0.083 0.000 0.894 116 L HN 0.321 nan 8.230 nan 0.000 0.432 117 E N -0.660 119.553 120.200 0.021 0.000 2.058 117 E HA -0.322 4.047 4.350 0.031 0.000 0.194 117 E C 2.131 178.728 176.600 -0.005 0.000 0.997 117 E CA 1.651 58.061 56.400 0.017 0.000 0.801 117 E CB -0.283 29.447 29.700 0.050 0.000 0.746 117 E HN 0.661 nan 8.360 nan 0.000 0.450 118 E N -0.065 120.139 120.200 0.008 0.000 2.058 118 E HA -0.234 4.134 4.350 0.031 0.000 0.194 118 E C 1.858 178.439 176.600 -0.031 0.000 0.997 118 E CA 1.245 57.647 56.400 0.003 0.000 0.801 118 E CB 0.129 29.842 29.700 0.021 0.000 0.746 118 E HN 0.044 nan 8.360 nan 0.000 0.450 119 K N 0.455 120.827 120.400 -0.048 0.000 2.097 119 K HA -0.063 4.276 4.320 0.031 0.000 0.205 119 K C 2.233 178.747 176.600 -0.142 0.000 1.050 119 K CA 0.664 56.912 56.287 -0.065 0.000 0.938 119 K CB -0.461 32.006 32.500 -0.054 0.000 0.718 119 K HN 0.266 nan 8.250 nan 0.000 0.442 120 L N 1.174 122.251 121.223 -0.243 0.000 2.027 120 L HA -0.188 4.170 4.340 0.031 0.000 0.206 120 L C 1.963 178.296 176.870 -0.896 0.000 1.074 120 L CA 1.058 55.552 54.840 -0.577 0.000 0.745 120 L CB -0.534 41.176 42.059 -0.581 0.000 0.898 120 L HN 0.163 nan 8.230 nan 0.000 0.433 121 N N 0.421 118.873 118.700 -0.414 0.000 2.061 121 N HA -0.260 4.499 4.740 0.031 0.000 0.193 121 N C 1.755 177.240 175.510 -0.041 0.000 1.030 121 N CA 1.466 54.457 53.050 -0.099 0.000 0.856 121 N CB -0.273 38.250 38.487 0.060 0.000 1.023 121 N HN 0.308 nan 8.380 nan 0.000 0.424 122 K N 0.769 121.132 120.400 -0.062 0.000 2.097 122 K HA -0.025 4.314 4.320 0.031 0.000 0.206 122 K C 2.044 178.649 176.600 0.010 0.000 1.049 122 K CA 0.868 57.152 56.287 -0.004 0.000 0.933 122 K CB -0.091 32.406 32.500 -0.005 0.000 0.717 122 K HN 0.104 nan 8.250 nan 0.000 0.442 123 I N 0.410 120.951 120.570 -0.047 0.000 2.202 123 I HA -0.245 3.944 4.170 0.031 0.000 0.242 123 I C 1.823 178.041 176.117 0.168 0.000 1.091 123 I CA 0.837 62.159 61.300 0.036 0.000 1.368 123 I CB -0.311 37.741 38.000 0.087 0.000 1.058 123 I HN 0.078 nan 8.210 nan 0.000 0.410 124 F N 1.515 121.565 119.950 0.167 0.000 2.087 124 F HA -0.256 4.283 4.527 0.021 0.000 0.299 124 F C 2.553 178.408 175.800 0.092 0.000 1.100 124 F CA 1.377 59.459 58.000 0.137 0.000 1.226 124 F CB -1.292 37.784 39.000 0.126 0.000 0.983 124 F HN 0.160 nan 8.300 nan 0.000 0.479 125 E N 0.006 120.364 120.200 0.263 0.000 2.077 125 E HA -0.197 4.171 4.350 0.031 0.000 0.193 125 E C 2.140 178.808 176.600 0.113 0.000 0.989 125 E CA 1.105 57.600 56.400 0.159 0.000 0.800 125 E CB -0.243 29.528 29.700 0.118 0.000 0.746 125 E HN 0.373 nan 8.360 nan 0.000 0.452 126 K N 0.282 120.742 120.400 0.100 0.000 2.211 126 K HA -0.098 4.240 4.320 0.031 0.000 0.204 126 K C 1.715 178.355 176.600 0.067 0.000 1.047 126 K CA 0.824 57.152 56.287 0.068 0.000 0.935 126 K CB 0.086 32.617 32.500 0.051 0.000 0.728 126 K HN 0.169 nan 8.250 nan 0.000 0.452 127 L N -1.156 120.125 121.223 0.097 0.000 2.693 127 L HA 0.189 4.548 4.340 0.031 0.000 0.235 127 L C 0.977 177.892 176.870 0.075 0.000 1.127 127 L CA 0.146 55.035 54.840 0.080 0.000 0.914 127 L CB 0.614 42.731 42.059 0.097 0.000 1.193 127 L HN 0.310 nan 8.230 nan 0.000 0.502 128 G N 0.607 109.459 108.800 0.086 0.000 2.143 128 G HA2 -0.294 3.684 3.960 0.031 0.000 0.248 128 G HA3 -0.294 3.684 3.960 0.031 0.000 0.248 128 G C 0.268 175.207 174.900 0.065 0.000 0.991 128 G CA 0.269 45.410 45.100 0.067 0.000 0.689 128 G HN 0.226 nan 8.290 nan 0.000 0.522 129 M N 0.000 119.658 119.600 0.097 0.000 2.572 129 M HA 0.000 4.498 4.480 0.031 0.000 0.227 129 M CA 0.000 55.327 55.300 0.045 0.000 0.988 129 M CB 0.000 32.640 32.600 0.066 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411