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 1ffg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL 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 0.000 177.518 177.584 -0.109 0.000 1.274 2 A CA 0.000 51.804 52.037 -0.389 0.000 0.836 2 A CB 0.000 18.289 19.000 -1.184 0.000 0.831 3 D N 0.878 121.233 120.400 -0.075 0.000 2.472 3 D HA 0.115 4.754 4.640 -0.002 0.000 0.248 3 D C 0.891 177.285 176.300 0.157 0.000 1.174 3 D CA 0.241 54.250 54.000 0.015 0.000 0.883 3 D CB 0.797 41.599 40.800 0.003 0.000 1.149 3 D HN 0.352 nan 8.370 nan 0.000 0.488 4 K N 2.868 123.317 120.400 0.080 0.000 2.515 4 K HA -0.071 4.249 4.320 -0.002 0.000 0.196 4 K C 0.685 177.417 176.600 0.221 0.000 1.038 4 K CA 0.546 56.879 56.287 0.077 0.000 0.967 4 K CB 0.304 32.729 32.500 -0.125 0.000 0.780 4 K HN 0.499 nan 8.250 nan 0.000 0.483 5 E N 0.500 120.800 120.200 0.168 0.000 2.463 5 E HA 0.024 4.373 4.350 -0.002 0.000 0.193 5 E C 0.036 176.737 176.600 0.168 0.000 1.041 5 E CA -0.380 56.109 56.400 0.148 0.000 0.879 5 E CB -0.206 29.535 29.700 0.069 0.000 0.997 5 E HN 0.062 nan 8.360 nan 0.000 0.478 6 L N 1.943 123.301 121.223 0.224 0.000 2.601 6 L HA -0.042 4.297 4.340 -0.002 0.000 0.277 6 L C 0.382 177.338 176.870 0.144 0.000 1.219 6 L CA 0.684 55.583 54.840 0.098 0.000 0.915 6 L CB 0.305 42.354 42.059 -0.016 0.000 1.160 6 L HN -0.212 nan 8.230 nan 0.000 0.494 7 K N 4.919 125.346 120.400 0.044 0.000 2.285 7 K HA 0.266 4.585 4.320 -0.002 0.000 0.286 7 K C -1.133 175.585 176.600 0.196 0.000 1.072 7 K CA -0.367 55.985 56.287 0.108 0.000 0.913 7 K CB 0.276 32.721 32.500 -0.091 0.000 1.067 7 K HN 0.409 nan 8.250 nan 0.000 0.479 8 F N 3.759 123.833 119.950 0.206 0.000 2.422 8 F HA 0.350 4.876 4.527 -0.002 0.000 0.333 8 F C -0.072 175.915 175.800 0.312 0.000 1.095 8 F CA -0.966 57.181 58.000 0.244 0.000 1.038 8 F CB 1.095 40.148 39.000 0.087 0.000 1.156 8 F HN 0.296 nan 8.300 nan 0.000 0.483 9 L N 3.856 125.304 121.223 0.375 0.000 2.319 9 L HA 0.626 4.965 4.340 -0.002 0.000 0.281 9 L C -1.219 175.741 176.870 0.150 0.000 1.005 9 L CA -0.577 54.332 54.840 0.115 0.000 0.828 9 L CB 1.367 43.235 42.059 -0.319 0.000 1.227 9 L HN 0.329 nan 8.230 nan 0.000 0.415 10 V N 6.242 126.238 119.914 0.137 0.000 2.350 10 V HA 0.450 4.569 4.120 -0.002 0.000 0.276 10 V C -0.327 175.812 176.094 0.075 0.000 1.028 10 V CA -0.556 61.820 62.300 0.125 0.000 0.860 10 V CB 1.542 33.430 31.823 0.109 0.000 0.990 10 V HN 0.519 nan 8.190 nan 0.000 0.453 11 V N 4.402 124.360 119.914 0.073 0.000 2.384 11 V HA 0.677 4.796 4.120 -0.002 0.000 0.287 11 V C -0.464 175.674 176.094 0.073 0.000 1.020 11 V CA -0.345 61.984 62.300 0.048 0.000 0.850 11 V CB 1.588 33.423 31.823 0.021 0.000 0.987 11 V HN 0.909 nan 8.190 nan 0.000 0.436 12 D N 2.675 123.116 120.400 0.069 0.000 2.787 12 D HA 0.099 4.738 4.640 -0.002 0.000 0.215 12 D C -0.057 176.300 176.300 0.096 0.000 1.246 12 D CA -0.287 53.770 54.000 0.095 0.000 0.798 12 D CB 2.466 43.331 40.800 0.109 0.000 1.649 12 D HN 0.647 nan 8.370 nan 0.000 0.507 13 D N 1.478 121.946 120.400 0.114 0.000 2.363 13 D HA -0.073 4.566 4.640 -0.002 0.000 0.220 13 D C 0.587 177.008 176.300 0.201 0.000 0.994 13 D CA -0.003 54.067 54.000 0.116 0.000 0.890 13 D CB 0.054 40.904 40.800 0.083 0.000 0.906 13 D HN 0.092 nan 8.370 nan 0.000 0.530 14 F N 2.673 122.634 119.950 0.019 0.000 2.385 14 F HA 0.277 4.804 4.527 0.001 0.000 0.360 14 F C 1.550 177.356 175.800 0.010 0.000 1.122 14 F CA -1.897 56.111 58.000 0.013 0.000 1.090 14 F CB 1.470 40.477 39.000 0.012 0.000 1.150 14 F HN -0.137 nan 8.300 nan 0.000 0.472 15 S N 2.301 117.955 115.700 -0.076 0.000 2.370 15 S HA -0.197 4.272 4.470 -0.002 0.000 0.226 15 S C 1.786 176.120 174.600 -0.442 0.000 1.033 15 S CA 1.831 59.910 58.200 -0.202 0.000 1.011 15 S CB -0.862 62.283 63.200 -0.093 0.000 0.852 15 S HN 0.703 nan 8.310 nan 0.000 0.457 16 T N 2.118 116.105 114.554 -0.945 0.000 2.684 16 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 16 T C 1.756 176.105 174.700 -0.585 0.000 1.036 16 T CA 1.889 63.496 62.100 -0.821 0.000 1.148 16 T CB -0.485 67.721 68.868 -1.103 0.000 0.863 16 T HN 0.399 nan 8.240 nan 0.000 0.436 17 M N 1.050 120.256 119.600 -0.657 0.000 2.159 17 M HA 0.017 4.496 4.480 -0.002 0.000 0.263 17 M C 2.094 178.306 176.300 -0.147 0.000 1.063 17 M CA 1.428 56.582 55.300 -0.244 0.000 1.110 17 M CB -0.289 32.301 32.600 -0.017 0.000 1.374 17 M HN 0.029 nan 8.290 nan 0.000 0.411 18 R N -0.742 119.678 120.500 -0.133 0.000 2.073 18 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 18 R C 2.300 178.559 176.300 -0.068 0.000 1.134 18 R CA 1.799 57.866 56.100 -0.056 0.000 0.952 18 R CB -0.418 29.861 30.300 -0.036 0.000 0.850 18 R HN 0.430 nan 8.270 nan 0.000 0.433 19 R N 0.328 120.760 120.500 -0.114 0.000 2.092 19 R HA -0.044 4.295 4.340 -0.002 0.000 0.231 19 R C 2.311 178.556 176.300 -0.092 0.000 1.119 19 R CA 1.108 57.151 56.100 -0.094 0.000 0.970 19 R CB -0.280 29.952 30.300 -0.113 0.000 0.864 19 R HN 0.224 nan 8.270 nan 0.000 0.440 20 I N 0.127 120.622 120.570 -0.126 0.000 2.179 20 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 20 I C 2.137 178.202 176.117 -0.086 0.000 1.088 20 I CA 1.232 62.458 61.300 -0.123 0.000 1.357 20 I CB -0.181 37.712 38.000 -0.177 0.000 1.051 20 I HN -0.021 nan 8.210 nan 0.000 0.409 21 V N 0.713 120.591 119.914 -0.060 0.000 2.343 21 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 21 V C 2.578 178.674 176.094 0.003 0.000 1.051 21 V CA 1.996 64.314 62.300 0.029 0.000 1.036 21 V CB -0.879 31.011 31.823 0.110 0.000 0.654 21 V HN 0.424 nan 8.190 nan 0.000 0.451 22 R N 0.440 120.931 120.500 -0.016 0.000 2.091 22 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 22 R C 2.081 178.363 176.300 -0.030 0.000 1.136 22 R CA 2.310 58.396 56.100 -0.024 0.000 0.959 22 R CB -0.269 30.025 30.300 -0.010 0.000 0.856 22 R HN 0.600 nan 8.270 nan 0.000 0.437 23 N N -0.096 118.586 118.700 -0.030 0.000 2.270 23 N HA -0.051 4.688 4.740 -0.002 0.000 0.181 23 N C 1.590 177.090 175.510 -0.018 0.000 1.016 23 N CA 0.901 53.934 53.050 -0.027 0.000 0.870 23 N CB 0.051 38.518 38.487 -0.034 0.000 0.979 23 N HN 0.176 nan 8.380 nan 0.000 0.431 24 L N 0.096 121.315 121.223 -0.007 0.000 2.056 24 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 24 L C 1.878 178.753 176.870 0.009 0.000 1.078 24 L CA 0.788 55.641 54.840 0.021 0.000 0.749 24 L CB -0.392 41.718 42.059 0.086 0.000 0.901 24 L HN 0.207 nan 8.230 nan 0.000 0.433 25 L N 0.061 121.264 121.223 -0.032 0.000 2.083 25 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 25 L C 2.748 179.618 176.870 0.001 0.000 1.083 25 L CA 1.344 56.139 54.840 -0.074 0.000 0.752 25 L CB -0.476 41.411 42.059 -0.285 0.000 0.899 25 L HN 0.278 nan 8.230 nan 0.000 0.433 26 K N 0.420 120.810 120.400 -0.016 0.000 2.057 26 K HA -0.277 4.042 4.320 -0.002 0.000 0.207 26 K C 2.055 178.640 176.600 -0.024 0.000 1.049 26 K CA 1.837 58.116 56.287 -0.013 0.000 0.931 26 K CB -0.003 32.488 32.500 -0.014 0.000 0.714 26 K HN 0.078 nan 8.250 nan 0.000 0.440 27 E N 1.015 121.205 120.200 -0.016 0.000 2.118 27 E HA -0.154 4.196 4.350 -0.002 0.000 0.195 27 E C 1.613 178.195 176.600 -0.030 0.000 0.992 27 E CA 1.329 57.718 56.400 -0.019 0.000 0.804 27 E CB -0.141 29.556 29.700 -0.005 0.000 0.741 27 E HN 0.446 nan 8.360 nan 0.000 0.458 28 L N -1.399 119.813 121.223 -0.018 0.000 2.591 28 L HA 0.272 4.611 4.340 -0.002 0.000 0.228 28 L C 1.387 178.119 176.870 -0.230 0.000 1.133 28 L CA 0.364 55.179 54.840 -0.042 0.000 0.880 28 L CB -0.076 42.038 42.059 0.091 0.000 1.033 28 L HN 0.418 nan 8.230 nan 0.000 0.450 29 G N -0.283 108.390 108.800 -0.212 0.000 2.159 29 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.227 29 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.227 29 G C -0.074 174.593 174.900 -0.388 0.000 0.986 29 G CA -0.565 44.345 45.100 -0.318 0.000 0.651 29 G HN 0.175 nan 8.290 nan 0.000 0.523 30 F N 1.570 121.486 119.950 -0.057 0.000 2.361 30 F HA 0.498 5.024 4.527 -0.002 0.000 0.364 30 F C 1.035 176.797 175.800 -0.062 0.000 1.117 30 F CA -1.135 56.836 58.000 -0.049 0.000 1.071 30 F CB 1.198 40.093 39.000 -0.175 0.000 1.188 30 F HN -0.060 nan 8.300 nan 0.000 0.464 31 N N 1.311 120.096 118.700 0.141 0.000 2.220 31 N HA -0.046 4.693 4.740 -0.002 0.000 0.195 31 N C 0.076 175.651 175.510 0.108 0.000 1.123 31 N CA 0.117 53.218 53.050 0.084 0.000 0.874 31 N CB 0.236 38.749 38.487 0.043 0.000 0.995 31 N HN 0.344 nan 8.380 nan 0.000 0.498 32 N N 1.702 120.503 118.700 0.169 0.000 2.868 32 N HA 0.133 4.872 4.740 -0.002 0.000 0.252 32 N C -1.390 174.250 175.510 0.217 0.000 1.130 32 N CA 0.034 53.180 53.050 0.161 0.000 1.026 32 N CB 0.065 38.646 38.487 0.157 0.000 1.335 32 N HN -0.229 nan 8.380 nan 0.000 0.516 33 V N 2.041 122.057 119.914 0.170 0.000 2.656 33 V HA 0.496 4.615 4.120 -0.002 0.000 0.307 33 V C -0.247 175.956 176.094 0.183 0.000 1.051 33 V CA -0.850 61.571 62.300 0.201 0.000 0.893 33 V CB 2.134 34.022 31.823 0.109 0.000 0.999 33 V HN 0.357 nan 8.190 nan 0.000 0.426 34 E N 2.260 122.611 120.200 0.252 0.000 2.339 34 E HA 0.691 5.040 4.350 -0.002 0.000 0.262 34 E C -1.065 175.628 176.600 0.156 0.000 0.934 34 E CA -0.773 55.756 56.400 0.215 0.000 0.802 34 E CB 2.774 32.668 29.700 0.323 0.000 1.275 34 E HN 0.730 nan 8.360 nan 0.000 0.427 35 E N -0.213 120.048 120.200 0.102 0.000 2.312 35 E HA 0.762 5.111 4.350 -0.002 0.000 0.267 35 E C -1.250 175.372 176.600 0.036 0.000 0.894 35 E CA -1.021 55.416 56.400 0.061 0.000 0.773 35 E CB 2.366 32.093 29.700 0.045 0.000 1.241 35 E HN 0.467 nan 8.360 nan 0.000 0.432 36 A N 1.088 123.919 122.820 0.018 0.000 2.515 36 A HA 0.337 4.656 4.320 -0.002 0.000 0.298 36 A C 0.053 177.646 177.584 0.015 0.000 1.059 36 A CA -0.679 51.360 52.037 0.003 0.000 0.698 36 A CB 1.062 20.043 19.000 -0.032 0.000 1.289 36 A HN 0.840 nan 8.150 nan 0.000 0.404 37 E N 0.333 120.543 120.200 0.016 0.000 2.447 37 E HA 0.241 4.590 4.350 -0.002 0.000 0.195 37 E C -0.186 176.427 176.600 0.023 0.000 1.028 37 E CA 0.748 57.165 56.400 0.027 0.000 0.876 37 E CB 0.022 29.740 29.700 0.030 0.000 0.885 37 E HN 0.694 nan 8.360 nan 0.000 0.500 38 D N -1.969 118.435 120.400 0.005 0.000 2.769 38 D HA 0.108 4.747 4.640 -0.002 0.000 0.309 38 D C 0.841 177.127 176.300 -0.025 0.000 1.315 38 D CA -0.247 53.749 54.000 -0.006 0.000 0.780 38 D CB 0.060 40.856 40.800 -0.006 0.000 1.312 38 D HN -0.123 nan 8.370 nan 0.000 0.437 39 G N -0.547 108.230 108.800 -0.039 0.000 2.442 39 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.219 39 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.219 39 G C 1.310 176.182 174.900 -0.045 0.000 1.141 39 G CA 1.394 46.463 45.100 -0.052 0.000 0.763 39 G HN 0.308 nan 8.290 nan 0.000 0.554 40 V N 1.147 121.040 119.914 -0.035 0.000 2.270 40 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 40 V C 2.524 178.604 176.094 -0.025 0.000 1.043 40 V CA 2.236 64.520 62.300 -0.028 0.000 1.014 40 V CB -0.444 31.367 31.823 -0.020 0.000 0.645 40 V HN 0.389 nan 8.190 nan 0.000 0.447 41 D N 0.264 120.652 120.400 -0.020 0.000 2.123 41 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 41 D C 2.110 178.390 176.300 -0.034 0.000 0.992 41 D CA 1.699 55.690 54.000 -0.016 0.000 0.833 41 D CB -0.167 40.629 40.800 -0.007 0.000 0.954 41 D HN 0.357 nan 8.370 nan 0.000 0.455 42 A N 0.240 123.030 122.820 -0.050 0.000 1.877 42 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 42 A C 2.549 180.075 177.584 -0.096 0.000 1.186 42 A CA 1.269 53.252 52.037 -0.089 0.000 0.620 42 A CB -0.981 17.968 19.000 -0.085 0.000 0.822 42 A HN 0.368 nan 8.150 nan 0.000 0.443 43 L N -0.259 120.924 121.223 -0.066 0.000 2.042 43 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 43 L C 2.419 179.269 176.870 -0.034 0.000 1.076 43 L CA 1.362 56.171 54.840 -0.053 0.000 0.749 43 L CB -0.638 41.397 42.059 -0.040 0.000 0.893 43 L HN 0.399 nan 8.230 nan 0.000 0.432 44 N N 0.230 118.916 118.700 -0.023 0.000 2.069 44 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 44 N C 1.754 177.271 175.510 0.012 0.000 1.031 44 N CA 1.366 54.415 53.050 -0.003 0.000 0.852 44 N CB -0.185 38.303 38.487 0.002 0.000 1.018 44 N HN 0.321 nan 8.380 nan 0.000 0.423 45 K N 0.590 120.986 120.400 -0.006 0.000 2.097 45 K HA 0.011 4.330 4.320 -0.002 0.000 0.206 45 K C 2.079 178.717 176.600 0.064 0.000 1.049 45 K CA 0.598 56.904 56.287 0.031 0.000 0.933 45 K CB -0.196 32.287 32.500 -0.029 0.000 0.717 45 K HN 0.161 nan 8.250 nan 0.000 0.442 46 L N 0.774 121.959 121.223 -0.064 0.000 2.191 46 L HA -0.210 4.130 4.340 -0.002 0.000 0.212 46 L C 2.319 179.249 176.870 0.100 0.000 1.103 46 L CA 0.968 55.806 54.840 -0.004 0.000 0.769 46 L CB -0.256 41.756 42.059 -0.080 0.000 0.908 46 L HN 0.146 nan 8.230 nan 0.000 0.438 47 Q N -0.172 119.665 119.800 0.061 0.000 2.167 47 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 47 Q C 2.330 178.376 176.000 0.077 0.000 0.970 47 Q CA 1.446 57.282 55.803 0.056 0.000 0.855 47 Q CB -0.298 28.460 28.738 0.032 0.000 0.911 47 Q HN 0.481 nan 8.270 nan 0.000 0.438 48 A N -0.105 122.781 122.820 0.110 0.000 2.131 48 A HA 0.206 4.525 4.320 -0.002 0.000 0.220 48 A C 1.158 178.795 177.584 0.088 0.000 1.158 48 A CA 1.082 53.181 52.037 0.103 0.000 0.665 48 A CB -1.087 17.998 19.000 0.143 0.000 0.795 48 A HN 0.452 nan 8.150 nan 0.000 0.460 49 G N -3.380 105.499 108.800 0.131 0.000 2.860 49 G HA2 0.326 4.285 3.960 -0.002 0.000 0.553 49 G HA3 0.326 4.285 3.960 -0.002 0.000 0.553 49 G C 1.131 176.025 174.900 -0.010 0.000 1.439 49 G CA 0.448 45.599 45.100 0.084 0.000 0.879 49 G HN 2.138 nan 8.290 nan 0.000 0.545 50 G N -2.064 106.710 108.800 -0.044 0.000 2.225 50 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.254 50 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.254 50 G C 0.568 175.340 174.900 -0.214 0.000 0.988 50 G CA 1.116 46.126 45.100 -0.150 0.000 0.625 50 G HN 1.711 nan 8.290 nan 0.000 0.527 51 Y N 0.602 120.905 120.300 0.004 0.000 2.359 51 Y HA 0.447 4.997 4.550 -0.001 0.000 0.330 51 Y C 1.608 177.490 175.900 -0.029 0.000 1.143 51 Y CA 1.063 59.162 58.100 -0.002 0.000 1.318 51 Y CB 1.634 40.097 38.460 0.005 0.000 1.234 51 Y HN 0.143 nan 8.280 nan 0.000 0.522 52 G N 2.298 111.154 108.800 0.094 0.000 3.274 52 G HA2 0.228 4.187 3.960 -0.002 0.000 0.250 52 G HA3 0.228 4.187 3.960 -0.002 0.000 0.250 52 G C -0.994 173.901 174.900 -0.009 0.000 1.024 52 G CA 0.155 45.261 45.100 0.010 0.000 0.840 52 G HN 0.417 nan 8.290 nan 0.000 0.522 53 F N 0.183 120.006 119.950 -0.212 0.000 2.669 53 F HA 0.496 5.022 4.527 -0.002 0.000 0.315 53 F C -1.658 174.062 175.800 -0.133 0.000 1.109 53 F CA -0.959 56.857 58.000 -0.307 0.000 1.028 53 F CB 1.677 40.170 39.000 -0.846 0.000 1.287 53 F HN -0.114 nan 8.300 nan 0.000 0.452 54 V N 6.451 126.355 119.914 -0.016 0.000 2.487 54 V HA 0.543 4.662 4.120 -0.002 0.000 0.298 54 V C -0.435 175.778 176.094 0.198 0.000 1.028 54 V CA -0.619 61.732 62.300 0.086 0.000 0.860 54 V CB 1.930 33.717 31.823 -0.060 0.000 0.991 54 V HN 0.569 nan 8.190 nan 0.000 0.427 55 I N 3.793 124.528 120.570 0.275 0.000 2.382 55 I HA 0.460 4.629 4.170 -0.002 0.000 0.285 55 I C -0.080 176.141 176.117 0.172 0.000 1.007 55 I CA 0.002 61.459 61.300 0.263 0.000 1.142 55 I CB 1.759 39.940 38.000 0.303 0.000 1.289 55 I HN 0.606 nan 8.210 nan 0.000 0.453 56 S N 4.495 120.279 115.700 0.141 0.000 2.502 56 S HA 0.333 4.802 4.470 -0.002 0.000 0.304 56 S C -0.684 174.012 174.600 0.159 0.000 1.097 56 S CA -0.670 57.598 58.200 0.114 0.000 1.045 56 S CB 1.529 64.760 63.200 0.052 0.000 1.019 56 S HN 0.629 nan 8.310 nan 0.000 0.481 57 D N 2.803 123.295 120.400 0.154 0.000 2.368 57 D HA 0.096 4.735 4.640 -0.002 0.000 0.240 57 D C 0.899 177.322 176.300 0.205 0.000 1.169 57 D CA -0.142 53.978 54.000 0.201 0.000 0.906 57 D CB 0.390 41.291 40.800 0.169 0.000 1.187 57 D HN 0.676 nan 8.370 nan 0.000 0.435 58 W N 2.174 123.516 121.300 0.071 0.000 2.452 58 W HA -0.002 4.657 4.660 -0.003 0.000 0.313 58 W C 0.116 176.657 176.519 0.037 0.000 1.176 58 W CA 0.358 57.733 57.345 0.051 0.000 1.350 58 W CB -0.093 29.399 29.460 0.053 0.000 1.148 58 W HN 0.359 nan 8.180 nan 0.000 0.498 59 N N 0.969 119.806 118.700 0.229 0.000 2.437 59 N HA 0.236 4.975 4.740 -0.002 0.000 0.243 59 N C -0.879 174.665 175.510 0.058 0.000 1.041 59 N CA 0.395 53.514 53.050 0.115 0.000 0.940 59 N CB 0.462 39.059 38.487 0.183 0.000 1.133 59 N HN -0.142 nan 8.380 nan 0.000 0.506 60 M N 2.438 122.038 119.600 -0.001 0.000 2.531 60 M HA 0.487 4.966 4.480 -0.002 0.000 0.286 60 M C -2.478 173.814 176.300 -0.014 0.000 1.232 60 M CA -1.809 53.493 55.300 0.004 0.000 0.877 60 M CB 2.620 35.218 32.600 -0.002 0.000 1.726 60 M HN 0.265 nan 8.290 nan 0.000 0.463 61 P HA 0.325 nan 4.420 nan 0.000 0.276 61 P C -0.529 176.760 177.300 -0.018 0.000 1.252 61 P CA 0.106 63.200 63.100 -0.010 0.000 0.802 61 P CB 0.854 32.554 31.700 -0.000 0.000 1.035 62 N N -1.579 117.108 118.700 -0.021 0.000 1.710 62 N HA -0.208 4.532 4.740 -0.002 0.000 0.213 62 N C 0.235 175.723 175.510 -0.036 0.000 1.023 62 N CA 1.833 54.869 53.050 -0.024 0.000 4.075 62 N CB -1.117 37.360 38.487 -0.018 0.000 0.686 62 N HN 0.612 nan 8.380 nan 0.000 0.276 63 M N 1.849 121.421 119.600 -0.047 0.000 2.234 63 M HA 0.184 4.663 4.480 -0.002 0.000 0.267 63 M C -1.617 174.629 176.300 -0.090 0.000 1.022 63 M CA -0.560 54.699 55.300 -0.067 0.000 0.993 63 M CB 1.464 34.027 32.600 -0.061 0.000 1.836 63 M HN 0.223 nan 8.290 nan 0.000 0.479 64 D N 3.072 123.392 120.400 -0.133 0.000 2.433 64 D HA 0.414 5.053 4.640 -0.002 0.000 0.255 64 D C 1.138 177.287 176.300 -0.251 0.000 1.226 64 D CA 0.053 53.936 54.000 -0.195 0.000 1.015 64 D CB 0.399 41.044 40.800 -0.258 0.000 1.091 64 D HN 0.639 nan 8.370 nan 0.000 0.527 65 G N -0.791 107.803 108.800 -0.344 0.000 2.418 65 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 65 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 65 G C 1.306 175.969 174.900 -0.395 0.000 1.158 65 G CA 0.873 45.783 45.100 -0.316 0.000 0.771 65 G HN 0.405 nan 8.290 nan 0.000 0.545 66 L N 0.656 121.475 121.223 -0.673 0.000 2.056 66 L HA 0.058 4.397 4.340 -0.002 0.000 0.207 66 L C 2.657 179.374 176.870 -0.255 0.000 1.078 66 L CA 2.007 56.553 54.840 -0.489 0.000 0.749 66 L CB -0.637 41.069 42.059 -0.589 0.000 0.901 66 L HN 0.357 nan 8.230 nan 0.000 0.433 67 E N -0.841 119.215 120.200 -0.239 0.000 2.077 67 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 67 E C 2.094 178.622 176.600 -0.120 0.000 0.989 67 E CA 1.439 57.750 56.400 -0.149 0.000 0.800 67 E CB -0.343 29.278 29.700 -0.132 0.000 0.746 67 E HN 0.416 nan 8.360 nan 0.000 0.452 68 L N 0.945 122.089 121.223 -0.131 0.000 2.046 68 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 68 L C 2.150 178.967 176.870 -0.088 0.000 1.077 68 L CA 1.316 56.096 54.840 -0.099 0.000 0.747 68 L CB -0.450 41.552 42.059 -0.095 0.000 0.896 68 L HN 0.151 nan 8.230 nan 0.000 0.432 69 L N -0.209 120.955 121.223 -0.098 0.000 2.017 69 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 69 L C 2.437 179.270 176.870 -0.062 0.000 1.073 69 L CA 1.924 56.720 54.840 -0.073 0.000 0.745 69 L CB -0.780 41.242 42.059 -0.062 0.000 0.894 69 L HN 0.252 nan 8.230 nan 0.000 0.432 70 K N -1.215 119.144 120.400 -0.068 0.000 2.097 70 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 70 K C 1.848 178.420 176.600 -0.048 0.000 1.049 70 K CA 1.789 58.045 56.287 -0.052 0.000 0.933 70 K CB -0.319 32.149 32.500 -0.053 0.000 0.717 70 K HN 0.431 nan 8.250 nan 0.000 0.442 71 T N 1.605 116.126 114.554 -0.055 0.000 2.777 71 T HA -0.064 4.285 4.350 -0.002 0.000 0.266 71 T C 1.791 176.465 174.700 -0.043 0.000 1.040 71 T CA 0.764 62.836 62.100 -0.046 0.000 1.141 71 T CB -0.036 68.802 68.868 -0.049 0.000 0.868 71 T HN 0.016 nan 8.240 nan 0.000 0.444 72 I N 1.620 122.160 120.570 -0.049 0.000 2.099 72 I HA -0.105 4.064 4.170 -0.002 0.000 0.239 72 I C 2.535 178.627 176.117 -0.041 0.000 1.066 72 I CA 1.378 62.650 61.300 -0.048 0.000 1.324 72 I CB -1.062 36.902 38.000 -0.060 0.000 1.037 72 I HN 0.153 nan 8.210 nan 0.000 0.401 73 R N 0.771 121.246 120.500 -0.041 0.000 2.127 73 R HA -0.083 4.256 4.340 -0.002 0.000 0.238 73 R C 1.960 178.244 176.300 -0.027 0.000 1.134 73 R CA 1.394 57.474 56.100 -0.034 0.000 0.975 73 R CB -0.716 29.565 30.300 -0.032 0.000 0.865 73 R HN 0.415 nan 8.270 nan 0.000 0.447 74 A N 0.846 123.650 122.820 -0.027 0.000 2.218 74 A HA -0.027 4.293 4.320 -0.002 0.000 0.209 74 A C 0.747 178.319 177.584 -0.020 0.000 1.168 74 A CA -0.151 51.873 52.037 -0.022 0.000 0.804 74 A CB -0.076 18.911 19.000 -0.023 0.000 0.834 74 A HN 0.143 nan 8.150 nan 0.000 0.482 75 D N -1.078 119.309 120.400 -0.021 0.000 2.354 75 D HA 0.349 4.988 4.640 -0.002 0.000 0.247 75 D C 1.279 177.570 176.300 -0.014 0.000 1.138 75 D CA 0.553 54.543 54.000 -0.017 0.000 0.958 75 D CB 1.537 42.326 40.800 -0.018 0.000 1.144 75 D HN 0.011 nan 8.370 nan 0.000 0.458 76 G N 1.157 109.951 108.800 -0.010 0.000 2.518 76 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.213 76 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.213 76 G C 1.372 176.268 174.900 -0.007 0.000 1.226 76 G CA 1.225 46.320 45.100 -0.008 0.000 0.822 76 G HN 0.608 nan 8.290 nan 0.000 0.546 77 A N 1.378 124.195 122.820 -0.004 0.000 1.873 77 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 77 A C 2.382 179.964 177.584 -0.003 0.000 1.193 77 A CA 2.689 54.725 52.037 -0.001 0.000 0.629 77 A CB -0.570 18.432 19.000 0.004 0.000 0.826 77 A HN 0.633 nan 8.150 nan 0.000 0.447 78 M N -0.145 119.452 119.600 -0.005 0.000 2.493 78 M HA 0.196 4.675 4.480 -0.002 0.000 0.244 78 M C 1.310 177.596 176.300 -0.024 0.000 1.182 78 M CA 0.860 56.154 55.300 -0.010 0.000 0.981 78 M CB -0.150 32.446 32.600 -0.006 0.000 1.551 78 M HN 0.363 nan 8.290 nan 0.000 0.476 79 S N 1.180 116.867 115.700 -0.022 0.000 2.440 79 S HA -0.092 4.378 4.470 -0.002 0.000 0.240 79 S C 1.637 176.216 174.600 -0.035 0.000 1.014 79 S CA 1.198 59.382 58.200 -0.027 0.000 0.980 79 S CB -0.427 62.761 63.200 -0.021 0.000 0.775 79 S HN 0.687 nan 8.310 nan 0.000 0.499 80 A N 0.150 122.949 122.820 -0.035 0.000 2.387 80 A HA 0.556 4.875 4.320 -0.002 0.000 0.234 80 A C 0.449 177.992 177.584 -0.067 0.000 1.253 80 A CA -0.561 51.450 52.037 -0.043 0.000 0.894 80 A CB -0.224 18.759 19.000 -0.029 0.000 0.963 80 A HN 0.439 nan 8.150 nan 0.000 0.508 81 L N 1.485 122.662 121.223 -0.077 0.000 2.578 81 L HA 0.200 4.539 4.340 -0.002 0.000 0.279 81 L C -2.377 174.370 176.870 -0.205 0.000 1.227 81 L CA -1.319 53.451 54.840 -0.116 0.000 0.900 81 L CB 0.103 42.106 42.059 -0.094 0.000 1.144 81 L HN 0.045 nan 8.230 nan 0.000 0.496 82 P HA 0.212 nan 4.420 nan 0.000 0.271 82 P C -1.357 175.543 177.300 -0.666 0.000 1.216 82 P CA -0.120 62.643 63.100 -0.562 0.000 0.776 82 P CB 0.860 32.005 31.700 -0.926 0.000 0.881 83 V N 4.044 123.672 119.914 -0.476 0.000 2.612 83 V HA 0.270 4.389 4.120 -0.002 0.000 0.301 83 V C -0.699 175.301 176.094 -0.157 0.000 1.059 83 V CA -0.577 61.553 62.300 -0.283 0.000 0.886 83 V CB 1.856 33.597 31.823 -0.137 0.000 1.007 83 V HN 0.327 nan 8.190 nan 0.000 0.426 84 L N 6.474 127.676 121.223 -0.035 0.000 2.276 84 L HA 0.661 5.000 4.340 -0.002 0.000 0.286 84 L C -0.228 176.718 176.870 0.127 0.000 1.024 84 L CA -0.069 54.824 54.840 0.088 0.000 0.826 84 L CB 1.278 43.471 42.059 0.222 0.000 1.211 84 L HN 0.530 nan 8.230 nan 0.000 0.422 85 M N 5.233 124.930 119.600 0.163 0.000 2.211 85 M HA 0.353 4.832 4.480 -0.002 0.000 0.356 85 M C -0.513 175.939 176.300 0.253 0.000 1.216 85 M CA -0.314 55.133 55.300 0.245 0.000 1.134 85 M CB 1.279 34.093 32.600 0.357 0.000 1.564 85 M HN 0.285 nan 8.290 nan 0.000 0.463 86 V N 2.277 122.358 119.914 0.278 0.000 2.435 86 V HA 0.568 4.687 4.120 -0.002 0.000 0.290 86 V C 0.263 176.537 176.094 0.300 0.000 1.030 86 V CA -0.471 61.997 62.300 0.280 0.000 0.881 86 V CB 1.715 33.731 31.823 0.321 0.000 0.983 86 V HN 0.962 nan 8.190 nan 0.000 0.445 87 T N 2.829 117.520 114.554 0.228 0.000 2.916 87 T HA 0.638 4.987 4.350 -0.002 0.000 0.292 87 T C 0.806 175.570 174.700 0.106 0.000 1.055 87 T CA 0.294 62.466 62.100 0.120 0.000 1.009 87 T CB 1.965 70.796 68.868 -0.061 0.000 1.118 87 T HN 0.748 nan 8.240 nan 0.000 0.497 88 A N 1.963 124.816 122.820 0.056 0.000 2.123 88 A HA 0.364 4.684 4.320 -0.002 0.000 0.214 88 A C 0.737 178.337 177.584 0.027 0.000 1.152 88 A CA 0.552 52.622 52.037 0.054 0.000 0.728 88 A CB -0.162 18.866 19.000 0.047 0.000 0.814 88 A HN 0.769 nan 8.150 nan 0.000 0.464 89 E N -2.070 118.126 120.200 -0.008 0.000 2.412 89 E HA 0.548 4.897 4.350 -0.002 0.000 0.279 89 E C -1.301 175.283 176.600 -0.027 0.000 0.984 89 E CA -0.435 55.958 56.400 -0.012 0.000 0.788 89 E CB 1.669 31.348 29.700 -0.036 0.000 1.277 89 E HN 0.078 nan 8.360 nan 0.000 0.455 90 A N 3.597 126.420 122.820 0.004 0.000 3.091 90 A HA 0.170 4.489 4.320 -0.002 0.000 0.264 90 A C 0.117 177.647 177.584 -0.089 0.000 1.673 90 A CA -0.044 51.997 52.037 0.006 0.000 1.362 90 A CB -0.444 18.603 19.000 0.079 0.000 1.137 90 A HN 0.344 nan 8.150 nan 0.000 0.617 91 K N 1.385 121.688 120.400 -0.163 0.000 2.297 91 K HA 0.112 4.432 4.320 -0.002 0.000 0.286 91 K C 1.333 177.810 176.600 -0.206 0.000 1.053 91 K CA -0.119 56.065 56.287 -0.172 0.000 0.940 91 K CB 0.687 33.068 32.500 -0.198 0.000 1.019 91 K HN 0.645 nan 8.250 nan 0.000 0.475 92 K N 4.144 124.457 120.400 -0.145 0.000 2.044 92 K HA -0.217 4.102 4.320 -0.002 0.000 0.210 92 K C 0.989 177.502 176.600 -0.146 0.000 1.049 92 K CA 1.735 57.937 56.287 -0.141 0.000 0.927 92 K CB -0.075 32.371 32.500 -0.089 0.000 0.713 92 K HN 0.599 nan 8.250 nan 0.000 0.443 93 E N 1.385 121.515 120.200 -0.117 0.000 2.204 93 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 93 E C 1.317 177.854 176.600 -0.105 0.000 0.989 93 E CA 1.408 57.759 56.400 -0.081 0.000 0.824 93 E CB -0.631 29.048 29.700 -0.035 0.000 0.756 93 E HN 0.640 nan 8.360 nan 0.000 0.477 94 N N 0.864 119.419 118.700 -0.243 0.000 2.207 94 N HA 0.035 4.774 4.740 -0.002 0.000 0.182 94 N C 2.197 177.456 175.510 -0.417 0.000 1.020 94 N CA 0.683 53.457 53.050 -0.461 0.000 0.858 94 N CB -0.040 37.828 38.487 -1.031 0.000 0.991 94 N HN 0.064 nan 8.380 nan 0.000 0.427 95 I N 1.408 121.714 120.570 -0.439 0.000 2.179 95 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 95 I C 2.098 178.061 176.117 -0.257 0.000 1.088 95 I CA 1.188 62.193 61.300 -0.492 0.000 1.357 95 I CB -0.245 37.373 38.000 -0.636 0.000 1.051 95 I HN 0.143 nan 8.210 nan 0.000 0.409 96 I N 0.713 121.180 120.570 -0.173 0.000 2.179 96 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 96 I C 2.823 178.926 176.117 -0.023 0.000 1.088 96 I CA 1.365 62.614 61.300 -0.084 0.000 1.357 96 I CB -0.473 37.490 38.000 -0.061 0.000 1.051 96 I HN 0.190 nan 8.210 nan 0.000 0.409 97 A N 0.774 123.603 122.820 0.016 0.000 1.902 97 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 97 A C 2.549 180.218 177.584 0.142 0.000 1.181 97 A CA 1.918 54.019 52.037 0.107 0.000 0.623 97 A CB -0.853 18.278 19.000 0.219 0.000 0.818 97 A HN 0.440 nan 8.150 nan 0.000 0.443 98 A N -0.072 122.850 122.820 0.171 0.000 1.883 98 A HA 0.114 4.433 4.320 -0.002 0.000 0.217 98 A C 2.549 180.182 177.584 0.081 0.000 1.186 98 A CA 2.364 54.514 52.037 0.187 0.000 0.624 98 A CB -1.160 17.956 19.000 0.192 0.000 0.822 98 A HN 1.106 nan 8.150 nan 0.000 0.444 99 A N -1.234 121.602 122.820 0.027 0.000 1.883 99 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 99 A C 2.111 179.705 177.584 0.017 0.000 1.186 99 A CA 1.729 53.775 52.037 0.016 0.000 0.624 99 A CB -0.544 18.450 19.000 -0.010 0.000 0.822 99 A HN 0.509 nan 8.150 nan 0.000 0.444 100 Q N -0.735 119.074 119.800 0.016 0.000 2.224 100 Q HA -0.049 4.290 4.340 -0.002 0.000 0.203 100 Q C 2.132 178.141 176.000 0.015 0.000 0.970 100 Q CA 1.362 57.173 55.803 0.013 0.000 0.865 100 Q CB -0.526 28.219 28.738 0.012 0.000 0.922 100 Q HN 0.674 nan 8.270 nan 0.000 0.445 101 A N -0.419 122.416 122.820 0.025 0.000 2.208 101 A HA 0.308 4.627 4.320 -0.002 0.000 0.209 101 A C 1.393 178.981 177.584 0.006 0.000 1.161 101 A CA 1.006 53.052 52.037 0.015 0.000 0.782 101 A CB -0.066 18.947 19.000 0.022 0.000 0.816 101 A HN 0.407 nan 8.150 nan 0.000 0.477 102 G N -1.996 106.809 108.800 0.009 0.000 2.134 102 G HA2 0.156 4.115 3.960 -0.002 0.000 0.209 102 G HA3 0.156 4.115 3.960 -0.002 0.000 0.209 102 G C 0.383 175.280 174.900 -0.004 0.000 0.993 102 G CA 0.154 45.253 45.100 -0.001 0.000 0.669 102 G HN 1.505 nan 8.290 nan 0.000 0.519 103 A N 0.143 122.974 122.820 0.018 0.000 2.466 103 A HA 0.665 4.984 4.320 -0.002 0.000 0.238 103 A C 1.608 179.195 177.584 0.005 0.000 1.074 103 A CA 1.177 53.227 52.037 0.021 0.000 0.774 103 A CB 0.372 19.419 19.000 0.078 0.000 1.015 103 A HN 1.039 nan 8.150 nan 0.000 0.498 104 S N 0.279 115.960 115.700 -0.030 0.000 2.489 104 S HA 0.383 4.852 4.470 -0.002 0.000 0.228 104 S C 0.904 175.510 174.600 0.009 0.000 0.995 104 S CA 0.719 58.895 58.200 -0.040 0.000 0.934 104 S CB -0.156 62.968 63.200 -0.126 0.000 0.771 104 S HN 1.643 nan 8.310 nan 0.000 0.522 105 G N 0.097 108.927 108.800 0.051 0.000 2.315 105 G HA2 0.477 4.436 3.960 -0.002 0.000 0.294 105 G HA3 0.477 4.436 3.960 -0.002 0.000 0.294 105 G C -1.906 173.103 174.900 0.183 0.000 1.300 105 G CA -0.770 44.392 45.100 0.105 0.000 0.843 105 G HN 0.310 nan 8.290 nan 0.000 0.527 106 Y N -2.072 118.222 120.300 -0.010 0.000 2.615 106 Y HA 0.863 5.411 4.550 -0.002 0.000 0.341 106 Y C -1.302 174.573 175.900 -0.041 0.000 1.089 106 Y CA -1.587 56.511 58.100 -0.004 0.000 1.049 106 Y CB 2.168 40.623 38.460 -0.008 0.000 1.296 106 Y HN 1.146 nan 8.280 nan 0.000 0.470 107 V N 2.552 122.327 119.914 -0.232 0.000 2.969 107 V HA 0.592 4.711 4.120 -0.002 0.000 0.304 107 V C -1.704 174.371 176.094 -0.032 0.000 1.192 107 V CA -0.729 61.361 62.300 -0.349 0.000 0.962 107 V CB 2.188 33.731 31.823 -0.467 0.000 1.045 107 V HN 0.863 nan 8.190 nan 0.000 0.428 108 V N 7.124 127.044 119.914 0.010 0.000 2.465 108 V HA 0.452 4.571 4.120 -0.002 0.000 0.279 108 V C 0.250 176.504 176.094 0.267 0.000 1.045 108 V CA -0.517 61.871 62.300 0.148 0.000 0.938 108 V CB 1.538 33.424 31.823 0.105 0.000 0.986 108 V HN 0.956 nan 8.190 nan 0.000 0.467 109 K N 6.498 127.048 120.400 0.250 0.000 2.098 109 K HA 0.662 4.981 4.320 -0.002 0.000 0.258 109 K C -2.621 174.019 176.600 0.068 0.000 0.973 109 K CA -1.614 54.773 56.287 0.166 0.000 0.898 109 K CB 1.210 33.759 32.500 0.082 0.000 1.057 109 K HN 0.422 nan 8.250 nan 0.000 0.447 110 P HA 0.158 nan 4.420 nan 0.000 0.278 110 P C -1.154 176.132 177.300 -0.024 0.000 1.238 110 P CA -0.362 62.670 63.100 -0.115 0.000 0.794 110 P CB 0.292 31.935 31.700 -0.095 0.000 0.955 111 F N -1.271 118.680 119.950 0.002 0.000 2.593 111 F HA 0.720 5.247 4.527 -0.001 0.000 0.320 111 F C 0.264 176.055 175.800 -0.014 0.000 1.060 111 F CA -1.107 56.885 58.000 -0.013 0.000 0.940 111 F CB 0.634 39.619 39.000 -0.024 0.000 1.268 111 F HN 0.353 nan 8.300 nan 0.000 0.475 112 T N -1.656 113.060 114.554 0.271 0.000 2.897 112 T HA 0.629 4.978 4.350 -0.002 0.000 0.278 112 T C 1.057 175.878 174.700 0.201 0.000 0.981 112 T CA -0.232 61.963 62.100 0.160 0.000 0.973 112 T CB 1.333 70.250 68.868 0.082 0.000 1.092 112 T HN 1.009 nan 8.240 nan 0.000 0.543 113 A N 0.567 123.455 122.820 0.113 0.000 1.908 113 A HA 0.153 4.472 4.320 -0.002 0.000 0.218 113 A C 2.605 180.222 177.584 0.056 0.000 1.181 113 A CA 1.977 54.066 52.037 0.087 0.000 0.627 113 A CB -1.597 17.431 19.000 0.046 0.000 0.818 113 A HN 1.231 nan 8.150 nan 0.000 0.445 114 A N -1.226 121.619 122.820 0.042 0.000 1.898 114 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 114 A C 2.302 179.887 177.584 0.002 0.000 1.181 114 A CA 2.241 54.290 52.037 0.020 0.000 0.620 114 A CB -1.176 17.833 19.000 0.016 0.000 0.819 114 A HN 0.427 nan 8.150 nan 0.000 0.442 115 T N 0.065 114.626 114.554 0.012 0.000 2.777 115 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 115 T C 1.838 176.465 174.700 -0.122 0.000 1.040 115 T CA 1.443 63.519 62.100 -0.040 0.000 1.141 115 T CB -0.351 68.515 68.868 -0.002 0.000 0.868 115 T HN 0.317 nan 8.240 nan 0.000 0.444 116 L N 1.500 122.655 121.223 -0.113 0.000 2.012 116 L HA -0.047 4.292 4.340 -0.002 0.000 0.210 116 L C 2.402 179.186 176.870 -0.144 0.000 1.073 116 L CA 1.946 56.654 54.840 -0.220 0.000 0.748 116 L CB -0.700 41.303 42.059 -0.093 0.000 0.891 116 L HN 0.275 nan 8.230 nan 0.000 0.431 117 E N -0.560 119.607 120.200 -0.055 0.000 2.058 117 E HA -0.276 4.074 4.350 -0.002 0.000 0.194 117 E C 1.995 178.566 176.600 -0.049 0.000 0.997 117 E CA 1.688 58.077 56.400 -0.018 0.000 0.801 117 E CB -0.105 29.609 29.700 0.024 0.000 0.746 117 E HN 0.669 nan 8.360 nan 0.000 0.450 118 E N 0.135 120.300 120.200 -0.059 0.000 2.085 118 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 118 E C 2.166 178.703 176.600 -0.105 0.000 0.994 118 E CA 0.985 57.347 56.400 -0.063 0.000 0.801 118 E CB 0.068 29.733 29.700 -0.060 0.000 0.743 118 E HN 0.083 nan 8.360 nan 0.000 0.453 119 K N 0.409 120.716 120.400 -0.156 0.000 2.057 119 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 119 K C 2.126 178.602 176.600 -0.208 0.000 1.049 119 K CA 0.738 56.915 56.287 -0.183 0.000 0.931 119 K CB -0.351 32.003 32.500 -0.243 0.000 0.714 119 K HN 0.091 nan 8.250 nan 0.000 0.440 120 L N 2.107 123.157 121.223 -0.289 0.000 2.056 120 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 120 L C 1.850 178.273 176.870 -0.745 0.000 1.078 120 L CA 1.564 56.050 54.840 -0.590 0.000 0.749 120 L CB -1.084 40.629 42.059 -0.576 0.000 0.901 120 L HN 0.168 nan 8.230 nan 0.000 0.433 121 N N -0.287 118.243 118.700 -0.283 0.000 2.120 121 N HA -0.210 4.529 4.740 -0.002 0.000 0.188 121 N C 1.843 177.348 175.510 -0.009 0.000 1.024 121 N CA 0.970 54.005 53.050 -0.024 0.000 0.852 121 N CB -0.202 38.328 38.487 0.072 0.000 1.003 121 N HN 0.175 nan 8.380 nan 0.000 0.424 122 K N 1.472 121.839 120.400 -0.054 0.000 2.063 122 K HA 0.032 4.351 4.320 -0.002 0.000 0.208 122 K C 1.865 178.464 176.600 -0.002 0.000 1.048 122 K CA 1.012 57.289 56.287 -0.015 0.000 0.928 122 K CB -0.527 31.954 32.500 -0.032 0.000 0.713 122 K HN 0.192 nan 8.250 nan 0.000 0.442 123 I N -0.299 120.233 120.570 -0.063 0.000 2.252 123 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 123 I C 2.028 178.224 176.117 0.130 0.000 1.102 123 I CA 1.253 62.552 61.300 -0.002 0.000 1.385 123 I CB -0.291 37.713 38.000 0.007 0.000 1.064 123 I HN 0.097 nan 8.210 nan 0.000 0.414 124 F N 0.946 120.972 119.950 0.128 0.000 2.126 124 F HA -0.267 4.260 4.527 -0.001 0.000 0.299 124 F C 2.703 178.547 175.800 0.073 0.000 1.096 124 F CA 1.215 59.280 58.000 0.108 0.000 1.255 124 F CB -0.289 38.776 39.000 0.108 0.000 0.997 124 F HN 0.143 nan 8.300 nan 0.000 0.479 125 E N 1.094 121.445 120.200 0.250 0.000 2.038 125 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 125 E C 2.088 178.754 176.600 0.110 0.000 1.000 125 E CA 1.404 57.893 56.400 0.149 0.000 0.803 125 E CB -0.059 29.703 29.700 0.103 0.000 0.750 125 E HN 0.304 nan 8.360 nan 0.000 0.448 126 K N -0.132 120.325 120.400 0.094 0.000 2.097 126 K HA -0.074 4.246 4.320 -0.002 0.000 0.206 126 K C 1.951 178.593 176.600 0.069 0.000 1.049 126 K CA 1.056 57.383 56.287 0.066 0.000 0.933 126 K CB 0.033 32.561 32.500 0.047 0.000 0.717 126 K HN 0.222 nan 8.250 nan 0.000 0.442 127 L N -0.484 120.799 121.223 0.100 0.000 2.592 127 L HA 0.170 4.509 4.340 -0.002 0.000 0.227 127 L C 0.622 177.541 176.870 0.082 0.000 1.127 127 L CA 0.032 54.923 54.840 0.085 0.000 0.884 127 L CB 0.312 42.430 42.059 0.098 0.000 1.065 127 L HN 0.318 nan 8.230 nan 0.000 0.457 128 G N 1.071 109.928 108.800 0.094 0.000 2.324 128 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.292 128 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.292 128 G C -0.086 174.851 174.900 0.062 0.000 1.079 128 G CA 0.169 45.311 45.100 0.070 0.000 1.026 128 G HN 0.229 nan 8.290 nan 0.000 0.506 129 M N 0.000 119.654 119.600 0.089 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 129 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 129 M CB 0.000 32.601 32.600 0.001 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411