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 1jbe_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRAXXAMSAL 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 0.000 177.511 177.584 -0.122 0.000 1.274 2 A CA 0.000 51.791 52.037 -0.411 0.000 0.836 2 A CB 0.000 18.259 19.000 -1.235 0.000 0.831 3 D N 0.871 121.238 120.400 -0.055 0.000 2.434 3 D HA 0.159 4.799 4.640 0.000 0.000 0.252 3 D C 0.897 177.304 176.300 0.179 0.000 1.185 3 D CA 0.160 54.183 54.000 0.039 0.000 0.886 3 D CB 0.849 41.669 40.800 0.033 0.000 1.148 3 D HN 0.361 nan 8.370 nan 0.000 0.483 4 K N 2.775 123.226 120.400 0.086 0.000 2.362 4 K HA -0.066 4.254 4.320 0.000 0.000 0.200 4 K C 0.666 177.397 176.600 0.219 0.000 1.046 4 K CA 0.645 56.960 56.287 0.047 0.000 0.952 4 K CB 0.327 32.733 32.500 -0.157 0.000 0.753 4 K HN 0.522 nan 8.250 nan 0.000 0.466 5 E N 0.666 120.971 120.200 0.175 0.000 2.444 5 E HA 0.025 4.375 4.350 0.000 0.000 0.191 5 E C 0.071 176.786 176.600 0.190 0.000 1.041 5 E CA -0.408 56.092 56.400 0.166 0.000 0.883 5 E CB -0.248 29.501 29.700 0.081 0.000 1.024 5 E HN 0.052 nan 8.360 nan 0.000 0.470 6 L N 2.030 123.402 121.223 0.248 0.000 2.615 6 L HA -0.108 4.232 4.340 0.000 0.000 0.284 6 L C 0.473 177.456 176.870 0.188 0.000 1.237 6 L CA 0.872 55.808 54.840 0.159 0.000 0.905 6 L CB 0.276 42.402 42.059 0.113 0.000 1.149 6 L HN -0.163 nan 8.230 nan 0.000 0.499 7 K N 4.816 125.256 120.400 0.066 0.000 2.262 7 K HA 0.277 4.597 4.320 0.000 0.000 0.282 7 K C -1.069 175.630 176.600 0.166 0.000 1.066 7 K CA -0.420 55.925 56.287 0.098 0.000 0.901 7 K CB 0.296 32.718 32.500 -0.129 0.000 1.089 7 K HN 0.361 nan 8.250 nan 0.000 0.476 8 F N 4.011 124.087 119.950 0.210 0.000 2.385 8 F HA 0.304 4.831 4.527 -0.000 0.000 0.336 8 F C 0.013 176.020 175.800 0.345 0.000 1.100 8 F CA -0.854 57.301 58.000 0.258 0.000 1.116 8 F CB 0.960 40.030 39.000 0.116 0.000 1.166 8 F HN 0.332 nan 8.300 nan 0.000 0.511 9 L N 4.311 125.793 121.223 0.432 0.000 2.280 9 L HA 0.597 4.938 4.340 0.000 0.000 0.287 9 L C -1.051 175.945 176.870 0.212 0.000 1.023 9 L CA -0.469 54.506 54.840 0.226 0.000 0.819 9 L CB 1.189 43.153 42.059 -0.159 0.000 1.212 9 L HN 0.331 nan 8.230 nan 0.000 0.420 10 V N 6.182 126.210 119.914 0.191 0.000 2.350 10 V HA 0.468 4.589 4.120 0.000 0.000 0.276 10 V C -0.401 175.762 176.094 0.115 0.000 1.028 10 V CA -0.569 61.830 62.300 0.165 0.000 0.860 10 V CB 1.557 33.470 31.823 0.151 0.000 0.990 10 V HN 0.500 nan 8.190 nan 0.000 0.453 11 V N 4.202 124.182 119.914 0.110 0.000 2.407 11 V HA 0.708 4.828 4.120 0.000 0.000 0.291 11 V C -0.658 175.498 176.094 0.102 0.000 1.018 11 V CA -0.321 62.028 62.300 0.080 0.000 0.842 11 V CB 1.607 33.461 31.823 0.051 0.000 0.996 11 V HN 0.926 nan 8.190 nan 0.000 0.426 12 D N 2.236 122.696 120.400 0.100 0.000 2.648 12 D HA 0.238 4.879 4.640 0.000 0.000 0.244 12 D C -0.430 175.935 176.300 0.109 0.000 1.244 12 D CA -0.364 53.716 54.000 0.134 0.000 0.772 12 D CB 2.385 43.291 40.800 0.177 0.000 1.379 12 D HN 0.583 nan 8.370 nan 0.000 0.428 13 D N 0.530 120.998 120.400 0.114 0.000 2.325 13 D HA 0.079 4.719 4.640 0.000 0.000 0.225 13 D C -0.172 176.026 176.300 -0.170 0.000 1.096 13 D CA 0.004 53.981 54.000 -0.038 0.000 0.844 13 D CB -0.399 40.330 40.800 -0.119 0.000 0.925 13 D HN 0.082 nan 8.370 nan 0.000 0.513 14 F N 1.318 121.279 119.950 0.019 0.000 2.427 14 F HA 0.208 4.735 4.527 0.001 0.000 0.348 14 F C 1.826 177.633 175.800 0.012 0.000 1.125 14 F CA -0.930 57.078 58.000 0.013 0.000 0.989 14 F CB 2.058 41.065 39.000 0.011 0.000 1.165 14 F HN -0.179 nan 8.300 nan 0.000 0.442 15 S N -0.098 115.688 115.700 0.144 0.000 2.399 15 S HA -0.218 4.252 4.470 0.000 0.000 0.231 15 S C 2.066 176.725 174.600 0.099 0.000 1.022 15 S CA 1.714 59.972 58.200 0.097 0.000 0.983 15 S CB -0.929 62.306 63.200 0.058 0.000 0.803 15 S HN 0.779 nan 8.310 nan 0.000 0.480 16 T N -0.536 114.092 114.554 0.123 0.000 2.746 16 T HA -0.053 4.297 4.350 0.000 0.000 0.267 16 T C 1.717 176.437 174.700 0.034 0.000 1.039 16 T CA 1.448 63.587 62.100 0.065 0.000 1.142 16 T CB -0.548 68.351 68.868 0.052 0.000 0.866 16 T HN 0.336 nan 8.240 nan 0.000 0.444 17 M N 1.275 120.908 119.600 0.056 0.000 2.200 17 M HA 0.211 4.691 4.480 0.000 0.000 0.265 17 M C 2.337 178.656 176.300 0.030 0.000 1.066 17 M CA 1.109 56.411 55.300 0.003 0.000 1.127 17 M CB -0.464 32.137 32.600 0.001 0.000 1.379 17 M HN 0.116 nan 8.290 nan 0.000 0.420 18 R N -0.882 119.663 120.500 0.075 0.000 2.096 18 R HA -0.162 4.178 4.340 0.000 0.000 0.235 18 R C 2.323 178.650 176.300 0.045 0.000 1.127 18 R CA 1.644 57.787 56.100 0.071 0.000 0.968 18 R CB -0.508 29.840 30.300 0.081 0.000 0.861 18 R HN 0.309 nan 8.270 nan 0.000 0.440 19 R N 1.298 121.818 120.500 0.033 0.000 2.075 19 R HA -0.044 4.296 4.340 0.000 0.000 0.232 19 R C 2.040 178.337 176.300 -0.005 0.000 1.126 19 R CA 1.194 57.305 56.100 0.018 0.000 0.963 19 R CB -0.396 29.914 30.300 0.017 0.000 0.858 19 R HN 0.151 nan 8.270 nan 0.000 0.435 20 I N -0.308 120.245 120.570 -0.029 0.000 2.127 20 I HA -0.314 3.856 4.170 0.000 0.000 0.241 20 I C 2.033 178.116 176.117 -0.056 0.000 1.075 20 I CA 1.430 62.688 61.300 -0.070 0.000 1.334 20 I CB -0.284 37.633 38.000 -0.138 0.000 1.040 20 I HN 0.025 nan 8.210 nan 0.000 0.405 21 V N 0.585 120.483 119.914 -0.027 0.000 2.358 21 V HA -0.274 3.846 4.120 0.000 0.000 0.246 21 V C 2.594 178.696 176.094 0.013 0.000 1.047 21 V CA 1.911 64.230 62.300 0.031 0.000 1.035 21 V CB -0.824 31.061 31.823 0.103 0.000 0.658 21 V HN 0.409 nan 8.190 nan 0.000 0.452 22 R N 0.427 120.935 120.500 0.013 0.000 2.091 22 R HA -0.221 4.119 4.340 0.000 0.000 0.238 22 R C 2.305 178.599 176.300 -0.009 0.000 1.136 22 R CA 2.094 58.195 56.100 0.003 0.000 0.959 22 R CB -0.435 29.880 30.300 0.025 0.000 0.856 22 R HN 0.580 nan 8.270 nan 0.000 0.437 23 N N 0.396 119.092 118.700 -0.006 0.000 2.216 23 N HA -0.120 4.620 4.740 0.000 0.000 0.183 23 N C 1.915 177.420 175.510 -0.008 0.000 1.017 23 N CA 0.922 53.967 53.050 -0.008 0.000 0.861 23 N CB 0.070 38.550 38.487 -0.012 0.000 0.986 23 N HN 0.257 nan 8.380 nan 0.000 0.428 24 L N 0.850 122.071 121.223 -0.003 0.000 2.046 24 L HA -0.139 4.201 4.340 0.000 0.000 0.208 24 L C 2.427 179.304 176.870 0.011 0.000 1.077 24 L CA 0.738 55.590 54.840 0.018 0.000 0.747 24 L CB -0.410 41.688 42.059 0.065 0.000 0.896 24 L HN 0.171 nan 8.230 nan 0.000 0.432 25 L N -0.319 120.887 121.223 -0.029 0.000 2.042 25 L HA -0.249 4.091 4.340 0.000 0.000 0.210 25 L C 2.659 179.533 176.870 0.006 0.000 1.076 25 L CA 1.457 56.257 54.840 -0.067 0.000 0.749 25 L CB -0.442 41.457 42.059 -0.265 0.000 0.893 25 L HN 0.205 nan 8.230 nan 0.000 0.432 26 K N -0.096 120.298 120.400 -0.010 0.000 2.097 26 K HA -0.194 4.126 4.320 0.000 0.000 0.206 26 K C 1.970 178.558 176.600 -0.020 0.000 1.049 26 K CA 1.378 57.660 56.287 -0.009 0.000 0.933 26 K CB -0.082 32.414 32.500 -0.005 0.000 0.717 26 K HN 0.367 nan 8.250 nan 0.000 0.442 27 E N 0.531 120.724 120.200 -0.011 0.000 2.160 27 E HA -0.176 4.174 4.350 0.000 0.000 0.195 27 E C 1.638 178.224 176.600 -0.024 0.000 0.991 27 E CA 0.880 57.272 56.400 -0.013 0.000 0.810 27 E CB -0.011 29.689 29.700 0.000 0.000 0.742 27 E HN 0.314 nan 8.360 nan 0.000 0.466 28 L N -0.782 120.432 121.223 -0.014 0.000 2.592 28 L HA 0.165 4.505 4.340 0.000 0.000 0.227 28 L C 1.333 178.062 176.870 -0.235 0.000 1.127 28 L CA 0.379 55.196 54.840 -0.040 0.000 0.884 28 L CB 0.215 42.343 42.059 0.115 0.000 1.065 28 L HN 0.266 nan 8.230 nan 0.000 0.457 29 G N -0.089 108.582 108.800 -0.215 0.000 2.144 29 G HA2 -0.271 3.690 3.960 0.000 0.000 0.218 29 G HA3 -0.271 3.690 3.960 0.000 0.000 0.218 29 G C -0.114 174.556 174.900 -0.384 0.000 0.988 29 G CA -0.572 44.346 45.100 -0.303 0.000 0.659 29 G HN 0.163 nan 8.290 nan 0.000 0.522 30 F N 1.698 121.613 119.950 -0.058 0.000 2.303 30 F HA 0.467 4.994 4.527 0.001 0.000 0.368 30 F C 1.088 176.840 175.800 -0.079 0.000 1.105 30 F CA -1.136 56.824 58.000 -0.067 0.000 1.153 30 F CB 0.928 39.780 39.000 -0.246 0.000 1.362 30 F HN -0.016 nan 8.300 nan 0.000 0.511 31 N N 1.165 119.943 118.700 0.131 0.000 2.220 31 N HA -0.049 4.691 4.740 0.000 0.000 0.195 31 N C 0.124 175.700 175.510 0.110 0.000 1.123 31 N CA 0.120 53.219 53.050 0.081 0.000 0.874 31 N CB 0.263 38.776 38.487 0.043 0.000 0.995 31 N HN 0.301 nan 8.380 nan 0.000 0.498 32 N N 1.702 120.507 118.700 0.175 0.000 2.807 32 N HA 0.131 4.871 4.740 0.000 0.000 0.259 32 N C -1.436 174.210 175.510 0.227 0.000 1.149 32 N CA 0.062 53.213 53.050 0.169 0.000 1.042 32 N CB 0.098 38.684 38.487 0.165 0.000 1.367 32 N HN -0.223 nan 8.380 nan 0.000 0.516 33 V N 2.502 122.523 119.914 0.179 0.000 2.577 33 V HA 0.456 4.576 4.120 0.000 0.000 0.303 33 V C -0.304 175.903 176.094 0.189 0.000 1.042 33 V CA -0.855 61.572 62.300 0.212 0.000 0.872 33 V CB 1.990 33.892 31.823 0.132 0.000 0.998 33 V HN 0.363 nan 8.190 nan 0.000 0.423 34 E N 2.628 122.983 120.200 0.258 0.000 2.339 34 E HA 0.706 5.056 4.350 0.000 0.000 0.262 34 E C -0.966 175.753 176.600 0.197 0.000 0.934 34 E CA -0.787 55.752 56.400 0.232 0.000 0.802 34 E CB 2.737 32.633 29.700 0.327 0.000 1.275 34 E HN 0.715 nan 8.360 nan 0.000 0.427 35 E N -0.279 120.006 120.200 0.141 0.000 2.343 35 E HA 0.761 5.111 4.350 0.000 0.000 0.270 35 E C -1.254 175.387 176.600 0.069 0.000 0.895 35 E CA -1.021 55.440 56.400 0.101 0.000 0.767 35 E CB 2.437 32.188 29.700 0.084 0.000 1.248 35 E HN 0.484 nan 8.360 nan 0.000 0.440 36 A N 1.037 123.886 122.820 0.048 0.000 2.587 36 A HA 0.368 4.688 4.320 0.000 0.000 0.293 36 A C -0.124 177.476 177.584 0.026 0.000 1.087 36 A CA -0.653 51.398 52.037 0.023 0.000 0.692 36 A CB 1.200 20.195 19.000 -0.007 0.000 1.291 36 A HN 0.826 nan 8.150 nan 0.000 0.407 37 E N -0.036 120.171 120.200 0.010 0.000 2.489 37 E HA 0.266 4.616 4.350 0.000 0.000 0.204 37 E C -0.282 176.315 176.600 -0.005 0.000 1.006 37 E CA 0.577 56.980 56.400 0.005 0.000 0.936 37 E CB 0.191 29.885 29.700 -0.010 0.000 1.002 37 E HN 0.678 nan 8.360 nan 0.000 0.488 38 D N -1.590 118.805 120.400 -0.009 0.000 2.713 38 D HA 0.154 4.795 4.640 0.000 0.000 0.306 38 D C 0.840 177.127 176.300 -0.023 0.000 1.299 38 D CA -0.291 53.699 54.000 -0.017 0.000 0.823 38 D CB 0.250 41.032 40.800 -0.029 0.000 1.353 38 D HN -0.123 nan 8.370 nan 0.000 0.447 39 G N -0.672 108.108 108.800 -0.034 0.000 2.443 39 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 39 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 39 G C 1.279 176.154 174.900 -0.042 0.000 1.131 39 G CA 1.103 46.179 45.100 -0.041 0.000 0.775 39 G HN 0.293 nan 8.290 nan 0.000 0.547 40 V N 1.156 121.048 119.914 -0.038 0.000 2.307 40 V HA -0.143 3.977 4.120 0.000 0.000 0.245 40 V C 2.489 178.565 176.094 -0.030 0.000 1.045 40 V CA 2.137 64.417 62.300 -0.034 0.000 1.024 40 V CB -0.404 31.401 31.823 -0.030 0.000 0.651 40 V HN 0.368 nan 8.190 nan 0.000 0.449 41 D N 0.432 120.816 120.400 -0.027 0.000 2.123 41 D HA -0.167 4.474 4.640 0.000 0.000 0.196 41 D C 2.113 178.392 176.300 -0.034 0.000 0.992 41 D CA 1.648 55.635 54.000 -0.022 0.000 0.833 41 D CB -0.143 40.648 40.800 -0.015 0.000 0.954 41 D HN 0.364 nan 8.370 nan 0.000 0.455 42 A N 0.116 122.909 122.820 -0.046 0.000 1.877 42 A HA -0.119 4.201 4.320 0.000 0.000 0.216 42 A C 2.500 180.025 177.584 -0.099 0.000 1.186 42 A CA 1.283 53.272 52.037 -0.080 0.000 0.620 42 A CB -0.897 18.060 19.000 -0.072 0.000 0.822 42 A HN 0.369 nan 8.150 nan 0.000 0.443 43 L N -0.364 120.818 121.223 -0.068 0.000 2.083 43 L HA -0.203 4.137 4.340 0.000 0.000 0.209 43 L C 2.351 179.196 176.870 -0.043 0.000 1.083 43 L CA 1.128 55.932 54.840 -0.059 0.000 0.752 43 L CB -0.668 41.365 42.059 -0.043 0.000 0.899 43 L HN 0.367 nan 8.230 nan 0.000 0.433 44 N N 0.368 119.050 118.700 -0.030 0.000 2.104 44 N HA -0.191 4.549 4.740 0.000 0.000 0.190 44 N C 1.767 177.278 175.510 0.001 0.000 1.024 44 N CA 1.342 54.386 53.050 -0.010 0.000 0.853 44 N CB -0.089 38.395 38.487 -0.004 0.000 1.008 44 N HN 0.368 nan 8.380 nan 0.000 0.424 45 K N 0.468 120.856 120.400 -0.021 0.000 2.062 45 K HA 0.054 4.374 4.320 0.000 0.000 0.205 45 K C 2.131 178.732 176.600 0.003 0.000 1.051 45 K CA 0.518 56.809 56.287 0.007 0.000 0.941 45 K CB -0.169 32.309 32.500 -0.038 0.000 0.719 45 K HN 0.140 nan 8.250 nan 0.000 0.440 46 L N 1.300 122.436 121.223 -0.145 0.000 2.131 46 L HA -0.201 4.139 4.340 0.000 0.000 0.210 46 L C 2.334 179.238 176.870 0.057 0.000 1.092 46 L CA 1.182 55.955 54.840 -0.112 0.000 0.759 46 L CB -0.367 41.598 42.059 -0.156 0.000 0.903 46 L HN 0.243 nan 8.230 nan 0.000 0.435 47 Q N -0.344 119.476 119.800 0.034 0.000 2.364 47 Q HA -0.144 4.196 4.340 0.000 0.000 0.209 47 Q C 2.287 178.330 176.000 0.073 0.000 0.977 47 Q CA 1.141 56.970 55.803 0.044 0.000 0.885 47 Q CB -0.134 28.617 28.738 0.023 0.000 0.941 47 Q HN 0.565 nan 8.270 nan 0.000 0.464 48 A N 0.630 123.517 122.820 0.113 0.000 2.119 48 A HA 0.254 4.574 4.320 0.000 0.000 0.217 48 A C 1.068 178.716 177.584 0.108 0.000 1.153 48 A CA 0.968 53.071 52.037 0.111 0.000 0.692 48 A CB -0.426 18.657 19.000 0.138 0.000 0.799 48 A HN 0.410 nan 8.150 nan 0.000 0.458 49 G N -3.376 105.518 108.800 0.156 0.000 2.746 49 G HA2 0.390 4.350 3.960 0.000 0.000 0.685 49 G HA3 0.390 4.350 3.960 0.000 0.000 0.685 49 G C 1.009 175.947 174.900 0.063 0.000 1.350 49 G CA 0.309 45.477 45.100 0.114 0.000 0.837 49 G HN 2.063 nan 8.290 nan 0.000 0.564 50 G N -1.646 107.165 108.800 0.019 0.000 2.176 50 G HA2 -0.150 3.810 3.960 0.000 0.000 0.253 50 G HA3 -0.150 3.810 3.960 0.000 0.000 0.253 50 G C 0.605 175.422 174.900 -0.139 0.000 0.979 50 G CA 1.138 46.191 45.100 -0.078 0.000 0.641 50 G HN 1.696 nan 8.290 nan 0.000 0.530 51 Y N 0.131 120.437 120.300 0.010 0.000 2.379 51 Y HA 0.431 4.982 4.550 0.001 0.000 0.337 51 Y C 1.710 177.596 175.900 -0.022 0.000 1.238 51 Y CA 1.204 59.306 58.100 0.003 0.000 1.405 51 Y CB 1.479 39.943 38.460 0.007 0.000 1.310 51 Y HN 0.110 nan 8.280 nan 0.000 0.569 52 G N 1.090 109.954 108.800 0.106 0.000 3.146 52 G HA2 0.169 4.129 3.960 0.000 0.000 0.238 52 G HA3 0.169 4.129 3.960 0.000 0.000 0.238 52 G C -1.006 173.880 174.900 -0.024 0.000 1.022 52 G CA 0.184 45.293 45.100 0.015 0.000 0.880 52 G HN 0.400 nan 8.290 nan 0.000 0.533 53 F N 0.434 120.234 119.950 -0.251 0.000 2.654 53 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 53 F C -1.505 174.193 175.800 -0.169 0.000 1.116 53 F CA -0.976 56.809 58.000 -0.359 0.000 1.017 53 F CB 1.898 40.319 39.000 -0.966 0.000 1.285 53 F HN -0.116 nan 8.300 nan 0.000 0.448 54 V N 6.343 126.288 119.914 0.052 0.000 2.495 54 V HA 0.533 4.653 4.120 0.000 0.000 0.298 54 V C -0.314 175.945 176.094 0.275 0.000 1.031 54 V CA -0.638 61.742 62.300 0.135 0.000 0.871 54 V CB 1.850 33.662 31.823 -0.019 0.000 0.988 54 V HN 0.543 nan 8.190 nan 0.000 0.432 55 I N 4.656 125.417 120.570 0.319 0.000 2.382 55 I HA 0.530 4.701 4.170 0.000 0.000 0.286 55 I C -0.039 176.193 176.117 0.192 0.000 1.002 55 I CA -0.069 61.400 61.300 0.281 0.000 1.135 55 I CB 1.805 39.985 38.000 0.300 0.000 1.288 55 I HN 0.713 nan 8.210 nan 0.000 0.448 56 S N 2.412 118.211 115.700 0.165 0.000 2.538 56 S HA 0.461 4.932 4.470 0.000 0.000 0.288 56 S C -0.938 173.768 174.600 0.177 0.000 1.108 56 S CA -1.015 57.270 58.200 0.142 0.000 0.971 56 S CB 2.162 65.421 63.200 0.098 0.000 1.041 56 S HN 0.551 nan 8.310 nan 0.000 0.483 57 D N 1.238 121.742 120.400 0.173 0.000 2.372 57 D HA 0.091 4.731 4.640 0.000 0.000 0.243 57 D C 0.752 177.193 176.300 0.235 0.000 1.121 57 D CA -0.248 53.880 54.000 0.212 0.000 0.898 57 D CB 0.453 41.370 40.800 0.195 0.000 1.202 57 D HN 0.711 nan 8.370 nan 0.000 0.428 58 W N 3.075 124.416 121.300 0.068 0.000 2.363 58 W HA -0.117 4.543 4.660 0.001 0.000 0.296 58 W C 0.202 176.746 176.519 0.042 0.000 1.212 58 W CA 0.558 57.929 57.345 0.044 0.000 1.260 58 W CB 0.104 29.585 29.460 0.034 0.000 1.131 58 W HN 0.356 nan 8.180 nan 0.000 0.530 59 N N 1.161 119.954 118.700 0.155 0.000 2.511 59 N HA 0.280 5.021 4.740 0.000 0.000 0.249 59 N C -1.307 174.238 175.510 0.060 0.000 0.971 59 N CA 0.107 53.189 53.050 0.054 0.000 0.938 59 N CB 0.239 38.822 38.487 0.159 0.000 1.131 59 N HN -0.112 nan 8.380 nan 0.000 0.505 60 M N 2.622 122.214 119.600 -0.013 0.000 2.531 60 M HA 0.492 4.972 4.480 0.000 0.000 0.286 60 M C -2.505 173.772 176.300 -0.038 0.000 1.232 60 M CA -1.788 53.510 55.300 -0.002 0.000 0.877 60 M CB 2.751 35.351 32.600 -0.001 0.000 1.726 60 M HN 0.280 nan 8.290 nan 0.000 0.463 61 P HA 0.306 nan 4.420 nan 0.000 0.276 61 P C -0.525 176.745 177.300 -0.049 0.000 1.244 61 P CA 0.141 63.214 63.100 -0.045 0.000 0.801 61 P CB 0.769 32.441 31.700 -0.047 0.000 1.006 62 N N -1.381 117.289 118.700 -0.049 0.000 1.823 62 N HA -0.201 4.539 4.740 0.000 0.000 0.214 62 N C 0.035 175.511 175.510 -0.056 0.000 0.706 62 N CA 1.645 54.666 53.050 -0.047 0.000 4.239 62 N CB -1.262 37.200 38.487 -0.040 0.000 0.705 62 N HN 0.535 nan 8.380 nan 0.000 0.239 63 M N 1.921 121.484 119.600 -0.062 0.000 2.165 63 M HA 0.198 4.679 4.480 0.000 0.000 0.283 63 M C -1.104 175.139 176.300 -0.095 0.000 0.978 63 M CA -0.707 54.547 55.300 -0.077 0.000 0.948 63 M CB 2.241 34.803 32.600 -0.064 0.000 1.599 63 M HN 0.190 nan 8.290 nan 0.000 0.450 64 D N 2.031 122.346 120.400 -0.142 0.000 2.451 64 D HA 0.343 4.983 4.640 0.000 0.000 0.259 64 D C 1.207 177.384 176.300 -0.205 0.000 1.201 64 D CA -0.368 53.512 54.000 -0.200 0.000 1.028 64 D CB 0.394 41.003 40.800 -0.318 0.000 1.095 64 D HN 0.601 nan 8.370 nan 0.000 0.539 65 G N -0.765 107.891 108.800 -0.239 0.000 2.418 65 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 65 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 65 G C 1.307 176.121 174.900 -0.144 0.000 1.158 65 G CA 0.888 45.919 45.100 -0.114 0.000 0.771 65 G HN 0.411 nan 8.290 nan 0.000 0.545 66 L N 0.675 121.670 121.223 -0.380 0.000 2.046 66 L HA 0.027 4.368 4.340 0.000 0.000 0.208 66 L C 2.647 179.433 176.870 -0.139 0.000 1.077 66 L CA 2.073 56.768 54.840 -0.242 0.000 0.747 66 L CB -0.610 41.188 42.059 -0.436 0.000 0.896 66 L HN 0.370 nan 8.230 nan 0.000 0.432 67 E N -0.841 119.256 120.200 -0.172 0.000 2.072 67 E HA -0.242 4.108 4.350 0.000 0.000 0.191 67 E C 2.097 178.651 176.600 -0.076 0.000 0.985 67 E CA 1.286 57.620 56.400 -0.109 0.000 0.801 67 E CB -0.347 29.285 29.700 -0.114 0.000 0.750 67 E HN 0.409 nan 8.360 nan 0.000 0.452 68 L N 1.225 122.402 121.223 -0.077 0.000 2.012 68 L HA -0.180 4.160 4.340 0.000 0.000 0.210 68 L C 2.219 179.065 176.870 -0.041 0.000 1.073 68 L CA 1.474 56.281 54.840 -0.054 0.000 0.748 68 L CB -0.640 41.391 42.059 -0.047 0.000 0.891 68 L HN 0.161 nan 8.230 nan 0.000 0.431 69 L N -0.200 121.006 121.223 -0.029 0.000 2.012 69 L HA -0.241 4.099 4.340 0.000 0.000 0.210 69 L C 2.472 179.331 176.870 -0.019 0.000 1.073 69 L CA 1.986 56.817 54.840 -0.013 0.000 0.748 69 L CB -0.788 41.283 42.059 0.022 0.000 0.891 69 L HN 0.286 nan 8.230 nan 0.000 0.431 70 K N -1.266 119.121 120.400 -0.022 0.000 2.097 70 K HA -0.128 4.192 4.320 0.000 0.000 0.206 70 K C 1.884 178.470 176.600 -0.024 0.000 1.049 70 K CA 1.873 58.148 56.287 -0.020 0.000 0.933 70 K CB -0.357 32.129 32.500 -0.023 0.000 0.717 70 K HN 0.432 nan 8.250 nan 0.000 0.442 71 T N 1.569 116.104 114.554 -0.031 0.000 2.777 71 T HA -0.061 4.290 4.350 0.000 0.000 0.266 71 T C 1.899 176.582 174.700 -0.028 0.000 1.040 71 T CA 0.977 63.059 62.100 -0.030 0.000 1.141 71 T CB -0.162 68.685 68.868 -0.035 0.000 0.868 71 T HN 0.114 nan 8.240 nan 0.000 0.444 72 I N 0.764 121.315 120.570 -0.033 0.000 2.127 72 I HA -0.211 3.959 4.170 0.000 0.000 0.241 72 I C 2.839 178.938 176.117 -0.029 0.000 1.075 72 I CA 1.281 62.560 61.300 -0.034 0.000 1.334 72 I CB -0.296 37.677 38.000 -0.045 0.000 1.040 72 I HN 0.055 nan 8.210 nan 0.000 0.405 73 R N 0.943 121.427 120.500 -0.027 0.000 2.152 73 R HA 0.043 4.384 4.340 0.000 0.000 0.232 73 R C 0.987 177.276 176.300 -0.017 0.000 1.117 73 R CA 0.857 56.944 56.100 -0.022 0.000 0.981 73 R CB -0.644 29.645 30.300 -0.018 0.000 0.870 73 R HN 0.355 nan 8.270 nan 0.000 0.451 78 M N 1.824 121.426 119.600 0.004 0.000 2.618 78 M HA 0.050 4.531 4.480 0.000 0.000 0.240 78 M C 1.751 178.041 176.300 -0.017 0.000 1.123 78 M CA 1.257 56.557 55.300 0.000 0.000 1.060 78 M CB -0.101 32.499 32.600 -0.000 0.000 1.535 78 M HN 0.560 nan 8.290 nan 0.000 0.507 79 S N 0.449 116.139 115.700 -0.016 0.000 2.447 79 S HA 0.025 4.495 4.470 0.000 0.000 0.233 79 S C 1.741 176.322 174.600 -0.032 0.000 1.006 79 S CA 0.791 58.977 58.200 -0.023 0.000 0.957 79 S CB -0.302 62.888 63.200 -0.017 0.000 0.773 79 S HN 0.491 nan 8.310 nan 0.000 0.507 80 A N 0.612 123.412 122.820 -0.033 0.000 2.423 80 A HA 0.528 4.849 4.320 0.000 0.000 0.246 80 A C 0.575 178.117 177.584 -0.070 0.000 1.278 80 A CA -0.544 51.467 52.037 -0.043 0.000 0.903 80 A CB -0.319 18.664 19.000 -0.029 0.000 0.997 80 A HN 0.515 nan 8.150 nan 0.000 0.510 81 L N 1.566 122.742 121.223 -0.078 0.000 2.578 81 L HA 0.083 4.423 4.340 0.000 0.000 0.279 81 L C -2.125 174.613 176.870 -0.220 0.000 1.227 81 L CA -1.272 53.495 54.840 -0.123 0.000 0.900 81 L CB 0.555 42.556 42.059 -0.098 0.000 1.144 81 L HN 0.133 nan 8.230 nan 0.000 0.496 82 P HA 0.045 nan 4.420 nan 0.000 0.266 82 P C -1.078 175.825 177.300 -0.661 0.000 1.195 82 P CA -0.012 62.718 63.100 -0.616 0.000 0.768 82 P CB 0.734 31.767 31.700 -1.111 0.000 0.838 83 V N 4.552 124.206 119.914 -0.434 0.000 2.482 83 V HA 0.258 4.379 4.120 0.000 0.000 0.295 83 V C -0.395 175.630 176.094 -0.115 0.000 1.026 83 V CA -0.648 61.515 62.300 -0.228 0.000 0.856 83 V CB 1.665 33.430 31.823 -0.097 0.000 1.001 83 V HN 0.337 nan 8.190 nan 0.000 0.424 84 L N 6.026 127.261 121.223 0.020 0.000 2.265 84 L HA 0.706 5.046 4.340 0.000 0.000 0.289 84 L C -0.278 176.672 176.870 0.132 0.000 1.033 84 L CA -0.221 54.688 54.840 0.114 0.000 0.814 84 L CB 1.283 43.485 42.059 0.237 0.000 1.203 84 L HN 0.743 nan 8.230 nan 0.000 0.423 85 M N 5.227 124.912 119.600 0.141 0.000 2.180 85 M HA 0.484 4.964 4.480 0.000 0.000 0.358 85 M C -1.088 175.326 176.300 0.190 0.000 1.233 85 M CA -0.016 55.401 55.300 0.195 0.000 1.114 85 M CB 1.149 33.888 32.600 0.233 0.000 1.594 85 M HN 0.376 nan 8.290 nan 0.000 0.467 86 V N 3.718 123.762 119.914 0.216 0.000 2.483 86 V HA 0.754 4.874 4.120 0.000 0.000 0.295 86 V C -0.103 176.129 176.094 0.229 0.000 1.035 86 V CA -0.576 61.859 62.300 0.225 0.000 0.896 86 V CB 1.658 33.647 31.823 0.277 0.000 0.986 86 V HN 0.878 nan 8.190 nan 0.000 0.447 87 T N 2.386 117.051 114.554 0.184 0.000 2.900 87 T HA 0.609 4.959 4.350 0.000 0.000 0.303 87 T C 0.791 175.555 174.700 0.106 0.000 1.142 87 T CA 0.350 62.527 62.100 0.129 0.000 1.007 87 T CB 1.951 70.794 68.868 -0.042 0.000 1.156 87 T HN 0.772 nan 8.240 nan 0.000 0.490 88 A N 2.077 124.948 122.820 0.085 0.000 2.014 88 A HA 0.262 4.583 4.320 0.000 0.000 0.218 88 A C 0.831 178.432 177.584 0.029 0.000 1.163 88 A CA 0.928 52.996 52.037 0.052 0.000 0.652 88 A CB -0.133 18.893 19.000 0.044 0.000 0.808 88 A HN 0.734 nan 8.150 nan 0.000 0.449 89 E N -1.007 119.193 120.200 -0.001 0.000 2.367 89 E HA 0.457 4.807 4.350 0.000 0.000 0.292 89 E C -1.461 175.061 176.600 -0.130 0.000 0.900 89 E CA -0.317 56.061 56.400 -0.036 0.000 0.807 89 E CB 1.418 31.107 29.700 -0.019 0.000 1.337 89 E HN 0.205 nan 8.360 nan 0.000 0.394 90 A N 5.178 127.911 122.820 -0.145 0.000 2.798 90 A HA 0.286 4.606 4.320 0.000 0.000 0.316 90 A C -0.044 177.373 177.584 -0.279 0.000 1.506 90 A CA -0.353 51.492 52.037 -0.320 0.000 1.162 90 A CB -0.189 18.600 19.000 -0.353 0.000 1.138 90 A HN 0.433 nan 8.150 nan 0.000 0.532 91 K N 1.301 121.541 120.400 -0.266 0.000 2.382 91 K HA 0.042 4.363 4.320 0.000 0.000 0.275 91 K C 1.278 177.745 176.600 -0.222 0.000 1.009 91 K CA -0.080 56.096 56.287 -0.185 0.000 0.970 91 K CB 1.029 33.453 32.500 -0.128 0.000 0.934 91 K HN 0.686 nan 8.250 nan 0.000 0.479 92 K N 2.415 122.726 120.400 -0.150 0.000 2.097 92 K HA -0.333 3.988 4.320 0.000 0.000 0.214 92 K C 1.000 177.515 176.600 -0.143 0.000 1.052 92 K CA 2.302 58.509 56.287 -0.134 0.000 0.932 92 K CB 0.092 32.546 32.500 -0.077 0.000 0.716 92 K HN 0.536 nan 8.250 nan 0.000 0.455 93 E N 0.318 120.453 120.200 -0.109 0.000 2.106 93 E HA -0.128 4.223 4.350 0.000 0.000 0.192 93 E C 1.833 178.371 176.600 -0.103 0.000 0.984 93 E CA 1.334 57.689 56.400 -0.074 0.000 0.806 93 E CB -0.111 29.573 29.700 -0.027 0.000 0.750 93 E HN 0.386 nan 8.360 nan 0.000 0.458 94 N N 0.446 119.021 118.700 -0.208 0.000 2.142 94 N HA -0.087 4.654 4.740 0.000 0.000 0.186 94 N C 1.792 176.990 175.510 -0.520 0.000 1.023 94 N CA 0.893 53.691 53.050 -0.419 0.000 0.852 94 N CB -0.169 37.825 38.487 -0.822 0.000 0.998 94 N HN 0.189 nan 8.380 nan 0.000 0.424 95 I N 0.826 121.094 120.570 -0.503 0.000 2.179 95 I HA -0.223 3.947 4.170 0.000 0.000 0.242 95 I C 1.936 177.911 176.117 -0.237 0.000 1.088 95 I CA 0.989 61.992 61.300 -0.496 0.000 1.357 95 I CB -0.186 37.493 38.000 -0.535 0.000 1.051 95 I HN 0.048 nan 8.210 nan 0.000 0.409 96 I N 0.529 121.006 120.570 -0.155 0.000 2.252 96 I HA -0.250 3.920 4.170 0.000 0.000 0.245 96 I C 2.788 178.889 176.117 -0.027 0.000 1.102 96 I CA 1.208 62.467 61.300 -0.068 0.000 1.385 96 I CB -0.475 37.495 38.000 -0.049 0.000 1.064 96 I HN 0.170 nan 8.210 nan 0.000 0.414 97 A N 0.848 123.664 122.820 -0.006 0.000 1.877 97 A HA -0.191 4.129 4.320 0.000 0.000 0.216 97 A C 2.543 180.192 177.584 0.108 0.000 1.186 97 A CA 1.994 54.076 52.037 0.076 0.000 0.620 97 A CB -0.872 18.230 19.000 0.171 0.000 0.822 97 A HN 0.428 nan 8.150 nan 0.000 0.443 98 A N -0.227 122.652 122.820 0.099 0.000 1.877 98 A HA 0.178 4.499 4.320 0.000 0.000 0.216 98 A C 2.529 180.152 177.584 0.066 0.000 1.186 98 A CA 2.132 54.253 52.037 0.140 0.000 0.620 98 A CB -1.069 17.983 19.000 0.086 0.000 0.822 98 A HN 1.063 nan 8.150 nan 0.000 0.443 99 A N -0.647 122.184 122.820 0.019 0.000 1.877 99 A HA -0.229 4.092 4.320 0.000 0.000 0.216 99 A C 2.115 179.712 177.584 0.020 0.000 1.186 99 A CA 1.705 53.755 52.037 0.021 0.000 0.620 99 A CB -0.645 18.361 19.000 0.010 0.000 0.822 99 A HN 0.645 nan 8.150 nan 0.000 0.443 100 Q N -0.868 118.944 119.800 0.019 0.000 2.226 100 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 100 Q C 2.086 178.098 176.000 0.021 0.000 0.975 100 Q CA 1.100 56.913 55.803 0.017 0.000 0.866 100 Q CB -0.304 28.443 28.738 0.016 0.000 0.915 100 Q HN 0.683 nan 8.270 nan 0.000 0.440 101 A N -0.195 122.646 122.820 0.034 0.000 2.208 101 A HA 0.270 4.590 4.320 0.000 0.000 0.209 101 A C 1.402 178.998 177.584 0.021 0.000 1.161 101 A CA 0.897 52.953 52.037 0.031 0.000 0.782 101 A CB -0.019 19.011 19.000 0.049 0.000 0.816 101 A HN 0.446 nan 8.150 nan 0.000 0.477 102 G N -2.316 106.495 108.800 0.018 0.000 2.159 102 G HA2 0.206 4.166 3.960 0.000 0.000 0.170 102 G HA3 0.206 4.166 3.960 0.000 0.000 0.170 102 G C 0.333 175.232 174.900 -0.001 0.000 1.007 102 G CA 0.002 45.103 45.100 0.003 0.000 0.672 102 G HN 1.436 nan 8.290 nan 0.000 0.507 103 A N 0.431 123.265 122.820 0.022 0.000 2.498 103 A HA 0.655 4.975 4.320 0.000 0.000 0.239 103 A C 1.577 179.159 177.584 -0.002 0.000 1.068 103 A CA 1.247 53.298 52.037 0.022 0.000 0.766 103 A CB 0.400 19.441 19.000 0.069 0.000 1.003 103 A HN 0.979 nan 8.150 nan 0.000 0.497 104 S N 0.825 116.501 115.700 -0.040 0.000 2.436 104 S HA 0.346 4.817 4.470 0.000 0.000 0.228 104 S C 0.954 175.540 174.600 -0.024 0.000 1.014 104 S CA 0.805 58.970 58.200 -0.058 0.000 0.950 104 S CB -0.038 63.074 63.200 -0.147 0.000 0.784 104 S HN 1.508 nan 8.310 nan 0.000 0.504 105 G N -0.055 108.749 108.800 0.007 0.000 2.441 105 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 105 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 105 G C -1.892 173.064 174.900 0.092 0.000 1.393 105 G CA -0.821 44.286 45.100 0.013 0.000 0.796 105 G HN 0.242 nan 8.290 nan 0.000 0.494 106 Y N -2.131 118.130 120.300 -0.065 0.000 2.638 106 Y HA 0.876 5.427 4.550 0.000 0.000 0.339 106 Y C -1.199 174.637 175.900 -0.106 0.000 1.084 106 Y CA -1.824 56.232 58.100 -0.074 0.000 1.068 106 Y CB 1.944 40.345 38.460 -0.099 0.000 1.294 106 Y HN 1.090 nan 8.280 nan 0.000 0.480 107 V N 1.674 121.556 119.914 -0.054 0.000 3.000 107 V HA 0.555 4.675 4.120 0.000 0.000 0.300 107 V C -1.669 174.462 176.094 0.061 0.000 1.251 107 V CA -0.789 61.392 62.300 -0.198 0.000 0.972 107 V CB 2.181 33.747 31.823 -0.428 0.000 1.065 107 V HN 0.882 nan 8.190 nan 0.000 0.431 108 V N 7.077 127.042 119.914 0.086 0.000 2.498 108 V HA 0.414 4.535 4.120 0.000 0.000 0.279 108 V C 0.347 176.599 176.094 0.263 0.000 1.048 108 V CA -0.376 62.020 62.300 0.160 0.000 0.967 108 V CB 1.426 33.321 31.823 0.120 0.000 0.988 108 V HN 0.950 nan 8.190 nan 0.000 0.473 109 K N 6.610 127.169 120.400 0.266 0.000 2.098 109 K HA 0.642 4.962 4.320 0.000 0.000 0.258 109 K C -2.660 173.978 176.600 0.063 0.000 0.973 109 K CA -1.736 54.677 56.287 0.211 0.000 0.898 109 K CB 1.140 33.705 32.500 0.108 0.000 1.057 109 K HN 0.388 nan 8.250 nan 0.000 0.447 110 P HA 0.105 nan 4.420 nan 0.000 0.271 110 P C -1.089 176.213 177.300 0.003 0.000 1.218 110 P CA -0.199 62.836 63.100 -0.108 0.000 0.780 110 P CB 0.168 31.800 31.700 -0.114 0.000 0.901 111 F N -1.669 118.269 119.950 -0.020 0.000 2.629 111 F HA 0.709 5.235 4.527 -0.001 0.000 0.316 111 F C 0.020 175.807 175.800 -0.022 0.000 1.081 111 F CA -1.110 56.877 58.000 -0.022 0.000 0.954 111 F CB 0.741 39.726 39.000 -0.025 0.000 1.337 111 F HN 0.352 nan 8.300 nan 0.000 0.474 112 T N -1.496 113.197 114.554 0.233 0.000 2.897 112 T HA 0.629 4.979 4.350 0.000 0.000 0.278 112 T C 1.035 175.847 174.700 0.188 0.000 0.981 112 T CA -0.217 61.962 62.100 0.131 0.000 0.973 112 T CB 1.401 70.313 68.868 0.073 0.000 1.092 112 T HN 1.067 nan 8.240 nan 0.000 0.543 113 A N 0.724 123.605 122.820 0.102 0.000 1.908 113 A HA 0.143 4.463 4.320 0.000 0.000 0.218 113 A C 2.612 180.236 177.584 0.068 0.000 1.181 113 A CA 1.996 54.086 52.037 0.088 0.000 0.627 113 A CB -1.595 17.433 19.000 0.047 0.000 0.818 113 A HN 1.245 nan 8.150 nan 0.000 0.445 114 A N -1.183 121.668 122.820 0.050 0.000 1.902 114 A HA -0.081 4.239 4.320 0.000 0.000 0.217 114 A C 2.312 179.905 177.584 0.015 0.000 1.181 114 A CA 2.291 54.346 52.037 0.029 0.000 0.623 114 A CB -1.251 17.762 19.000 0.021 0.000 0.818 114 A HN 0.430 nan 8.150 nan 0.000 0.443 115 T N 0.060 114.631 114.554 0.028 0.000 2.708 115 T HA -0.136 4.215 4.350 0.000 0.000 0.266 115 T C 1.845 176.486 174.700 -0.099 0.000 1.037 115 T CA 1.549 63.636 62.100 -0.021 0.000 1.146 115 T CB -0.372 68.510 68.868 0.024 0.000 0.865 115 T HN 0.324 nan 8.240 nan 0.000 0.435 116 L N 1.428 122.614 121.223 -0.061 0.000 2.046 116 L HA -0.031 4.309 4.340 0.000 0.000 0.208 116 L C 2.435 179.242 176.870 -0.104 0.000 1.077 116 L CA 1.949 56.698 54.840 -0.152 0.000 0.747 116 L CB -0.676 41.383 42.059 0.001 0.000 0.896 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 E N -0.598 119.588 120.200 -0.023 0.000 2.085 117 E HA -0.318 4.032 4.350 0.000 0.000 0.194 117 E C 2.133 178.722 176.600 -0.017 0.000 0.994 117 E CA 1.575 57.983 56.400 0.013 0.000 0.801 117 E CB -0.216 29.510 29.700 0.044 0.000 0.743 117 E HN 0.695 nan 8.360 nan 0.000 0.453 118 E N -0.059 120.117 120.200 -0.040 0.000 2.077 118 E HA -0.222 4.128 4.350 0.000 0.000 0.193 118 E C 1.943 178.487 176.600 -0.094 0.000 0.989 118 E CA 1.069 57.439 56.400 -0.050 0.000 0.800 118 E CB 0.163 29.831 29.700 -0.054 0.000 0.746 118 E HN 0.029 nan 8.360 nan 0.000 0.452 119 K N 0.534 120.845 120.400 -0.149 0.000 2.026 119 K HA -0.122 4.199 4.320 0.000 0.000 0.208 119 K C 2.283 178.758 176.600 -0.208 0.000 1.048 119 K CA 0.942 57.114 56.287 -0.192 0.000 0.929 119 K CB -0.622 31.722 32.500 -0.260 0.000 0.713 119 K HN 0.276 nan 8.250 nan 0.000 0.439 120 L N 1.288 122.354 121.223 -0.263 0.000 2.046 120 L HA -0.208 4.133 4.340 0.000 0.000 0.208 120 L C 2.010 178.573 176.870 -0.511 0.000 1.077 120 L CA 1.121 55.652 54.840 -0.516 0.000 0.747 120 L CB -0.563 41.193 42.059 -0.505 0.000 0.896 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 N N 0.296 118.925 118.700 -0.118 0.000 2.166 121 N HA -0.198 4.542 4.740 0.000 0.000 0.186 121 N C 1.752 177.285 175.510 0.039 0.000 1.019 121 N CA 1.129 54.231 53.050 0.088 0.000 0.856 121 N CB -0.179 38.378 38.487 0.116 0.000 0.993 121 N HN 0.328 nan 8.380 nan 0.000 0.426 122 K N 0.934 121.312 120.400 -0.037 0.000 2.057 122 K HA -0.031 4.289 4.320 0.000 0.000 0.207 122 K C 1.972 178.559 176.600 -0.021 0.000 1.049 122 K CA 0.903 57.174 56.287 -0.027 0.000 0.931 122 K CB -0.099 32.365 32.500 -0.061 0.000 0.714 122 K HN 0.077 nan 8.250 nan 0.000 0.440 123 I N 0.432 120.952 120.570 -0.084 0.000 2.202 123 I HA -0.241 3.929 4.170 0.000 0.000 0.242 123 I C 1.900 178.053 176.117 0.060 0.000 1.091 123 I CA 0.925 62.193 61.300 -0.054 0.000 1.368 123 I CB -0.261 37.692 38.000 -0.078 0.000 1.058 123 I HN 0.083 nan 8.210 nan 0.000 0.410 124 F N 1.097 121.117 119.950 0.116 0.000 2.126 124 F HA -0.230 4.298 4.527 0.002 0.000 0.299 124 F C 2.581 178.420 175.800 0.065 0.000 1.096 124 F CA 1.563 59.626 58.000 0.104 0.000 1.255 124 F CB -1.023 38.046 39.000 0.116 0.000 0.997 124 F HN 0.149 nan 8.300 nan 0.000 0.479 125 E N 0.505 120.845 120.200 0.233 0.000 2.077 125 E HA -0.241 4.110 4.350 0.000 0.000 0.193 125 E C 2.311 178.969 176.600 0.096 0.000 0.989 125 E CA 1.343 57.825 56.400 0.137 0.000 0.800 125 E CB -0.114 29.643 29.700 0.096 0.000 0.746 125 E HN 0.307 nan 8.360 nan 0.000 0.452 126 K N 0.155 120.601 120.400 0.075 0.000 2.063 126 K HA -0.120 4.201 4.320 0.000 0.000 0.208 126 K C 1.826 178.459 176.600 0.055 0.000 1.048 126 K CA 1.294 57.611 56.287 0.049 0.000 0.928 126 K CB -0.027 32.489 32.500 0.026 0.000 0.713 126 K HN 0.214 nan 8.250 nan 0.000 0.442 127 L N -0.313 120.960 121.223 0.083 0.000 2.591 127 L HA 0.156 4.496 4.340 0.000 0.000 0.228 127 L C 0.882 177.799 176.870 0.079 0.000 1.133 127 L CA 0.351 55.236 54.840 0.075 0.000 0.880 127 L CB 0.124 42.237 42.059 0.089 0.000 1.033 127 L HN 0.534 nan 8.230 nan 0.000 0.450 128 G N 0.721 109.573 108.800 0.087 0.000 2.221 128 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 128 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 128 G C 0.115 175.054 174.900 0.064 0.000 1.041 128 G CA 0.323 45.462 45.100 0.066 0.000 0.807 128 G HN 0.273 nan 8.290 nan 0.000 0.502 129 M N 0.000 119.659 119.600 0.099 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.323 55.300 0.038 0.000 0.988 129 M CB 0.000 32.654 32.600 0.090 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411