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 2fka_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 0.000 177.501 177.584 -0.138 0.000 1.274 2 A CA 0.000 51.730 52.037 -0.512 0.000 0.836 2 A CB 0.000 18.149 19.000 -1.419 0.000 0.831 3 D N 1.253 121.615 120.400 -0.063 0.000 2.458 3 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 3 D C 1.006 177.418 176.300 0.187 0.000 1.146 3 D CA 0.216 54.236 54.000 0.034 0.000 0.877 3 D CB 0.981 41.793 40.800 0.020 0.000 1.176 3 D HN 0.587 nan 8.370 nan 0.000 0.461 4 K N 2.346 122.816 120.400 0.116 0.000 2.281 4 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 4 K C 0.787 177.536 176.600 0.249 0.000 1.046 4 K CA 1.028 57.379 56.287 0.107 0.000 0.938 4 K CB 0.314 32.785 32.500 -0.048 0.000 0.737 4 K HN 0.398 nan 8.250 nan 0.000 0.458 5 E N 0.668 120.974 120.200 0.177 0.000 2.463 5 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 5 E C -0.161 176.536 176.600 0.162 0.000 1.041 5 E CA -0.194 56.299 56.400 0.155 0.000 0.879 5 E CB -0.031 29.712 29.700 0.071 0.000 0.997 5 E HN 0.136 nan 8.360 nan 0.000 0.478 6 L N 2.098 123.441 121.223 0.200 0.000 2.601 6 L HA -0.072 4.268 4.340 -0.000 0.000 0.277 6 L C 0.359 177.295 176.870 0.110 0.000 1.219 6 L CA 0.712 55.595 54.840 0.072 0.000 0.915 6 L CB 0.256 42.291 42.059 -0.041 0.000 1.160 6 L HN -0.184 nan 8.230 nan 0.000 0.494 7 K N 4.900 125.306 120.400 0.011 0.000 2.285 7 K HA 0.293 4.613 4.320 -0.000 0.000 0.286 7 K C -1.049 175.638 176.600 0.144 0.000 1.072 7 K CA -0.405 55.914 56.287 0.053 0.000 0.913 7 K CB 0.283 32.669 32.500 -0.191 0.000 1.067 7 K HN 0.408 nan 8.250 nan 0.000 0.479 8 F N 3.692 123.754 119.950 0.186 0.000 2.397 8 F HA 0.359 4.886 4.527 0.000 0.000 0.331 8 F C -0.038 176.002 175.800 0.400 0.000 1.090 8 F CA -0.953 57.208 58.000 0.268 0.000 1.065 8 F CB 0.975 40.038 39.000 0.106 0.000 1.184 8 F HN 0.309 nan 8.300 nan 0.000 0.499 9 L N 3.232 124.744 121.223 0.483 0.000 2.325 9 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 9 L C -1.232 175.757 176.870 0.198 0.000 1.004 9 L CA -0.549 54.436 54.840 0.241 0.000 0.823 9 L CB 1.382 43.299 42.059 -0.237 0.000 1.236 9 L HN 0.328 nan 8.230 nan 0.000 0.415 10 V N 6.159 126.178 119.914 0.176 0.000 2.350 10 V HA 0.491 4.611 4.120 -0.000 0.000 0.276 10 V C -0.372 175.776 176.094 0.090 0.000 1.028 10 V CA -0.565 61.821 62.300 0.144 0.000 0.860 10 V CB 1.591 33.494 31.823 0.133 0.000 0.990 10 V HN 0.525 nan 8.190 nan 0.000 0.453 11 V N 4.386 124.346 119.914 0.076 0.000 2.384 11 V HA 0.683 4.803 4.120 -0.000 0.000 0.287 11 V C -0.509 175.628 176.094 0.071 0.000 1.020 11 V CA -0.363 61.966 62.300 0.049 0.000 0.850 11 V CB 1.661 33.491 31.823 0.012 0.000 0.987 11 V HN 0.923 nan 8.190 nan 0.000 0.436 12 D N 2.607 123.054 120.400 0.078 0.000 2.745 12 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 12 D C -0.244 176.129 176.300 0.123 0.000 1.237 12 D CA -0.281 53.791 54.000 0.120 0.000 0.781 12 D CB 2.574 43.457 40.800 0.138 0.000 1.575 12 D HN 0.648 nan 8.370 nan 0.000 0.482 13 D N 1.194 121.694 120.400 0.167 0.000 2.363 13 D HA -0.029 4.611 4.640 -0.000 0.000 0.226 13 D C 0.250 176.502 176.300 -0.080 0.000 1.020 13 D CA 0.196 54.220 54.000 0.040 0.000 0.892 13 D CB -0.096 40.701 40.800 -0.006 0.000 0.900 13 D HN 0.079 nan 8.370 nan 0.000 0.531 14 F N 1.778 121.735 119.950 0.011 0.000 2.361 14 F HA 0.192 4.719 4.527 -0.000 0.000 0.364 14 F C 1.877 177.680 175.800 0.004 0.000 1.117 14 F CA -1.028 56.975 58.000 0.006 0.000 1.071 14 F CB 1.818 40.819 39.000 0.002 0.000 1.188 14 F HN -0.186 nan 8.300 nan 0.000 0.464 15 S N 0.302 116.057 115.700 0.092 0.000 2.387 15 S HA -0.226 4.244 4.470 -0.000 0.000 0.230 15 S C 1.840 176.487 174.600 0.078 0.000 1.035 15 S CA 2.030 60.269 58.200 0.065 0.000 1.014 15 S CB -0.745 62.472 63.200 0.027 0.000 0.836 15 S HN 0.650 nan 8.310 nan 0.000 0.466 16 T N 1.867 116.480 114.554 0.098 0.000 2.788 16 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 16 T C 1.713 176.439 174.700 0.043 0.000 1.044 16 T CA 1.621 63.758 62.100 0.063 0.000 1.139 16 T CB -0.428 68.478 68.868 0.063 0.000 0.867 16 T HN 0.383 nan 8.240 nan 0.000 0.454 17 M N 1.375 121.014 119.600 0.066 0.000 2.159 17 M HA 0.021 4.501 4.480 -0.000 0.000 0.263 17 M C 2.082 178.399 176.300 0.029 0.000 1.063 17 M CA 1.447 56.757 55.300 0.018 0.000 1.110 17 M CB -0.338 32.275 32.600 0.022 0.000 1.374 17 M HN 0.017 nan 8.290 nan 0.000 0.411 18 R N -0.983 119.555 120.500 0.063 0.000 2.081 18 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 18 R C 2.466 178.792 176.300 0.043 0.000 1.131 18 R CA 1.694 57.831 56.100 0.062 0.000 0.960 18 R CB -0.588 29.753 30.300 0.069 0.000 0.856 18 R HN 0.441 nan 8.270 nan 0.000 0.436 19 R N 1.120 121.640 120.500 0.034 0.000 2.081 19 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 19 R C 2.224 178.527 176.300 0.006 0.000 1.131 19 R CA 1.349 57.462 56.100 0.022 0.000 0.960 19 R CB -0.206 30.106 30.300 0.019 0.000 0.856 19 R HN 0.173 nan 8.270 nan 0.000 0.436 20 I N 0.205 120.769 120.570 -0.009 0.000 2.179 20 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 20 I C 2.224 178.324 176.117 -0.027 0.000 1.088 20 I CA 1.098 62.376 61.300 -0.037 0.000 1.357 20 I CB -0.166 37.785 38.000 -0.081 0.000 1.051 20 I HN 0.057 nan 8.210 nan 0.000 0.409 21 V N 0.722 120.632 119.914 -0.007 0.000 2.343 21 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 21 V C 2.609 178.714 176.094 0.018 0.000 1.051 21 V CA 1.925 64.249 62.300 0.041 0.000 1.036 21 V CB -0.804 31.076 31.823 0.095 0.000 0.654 21 V HN 0.411 nan 8.190 nan 0.000 0.451 22 R N 0.369 120.877 120.500 0.014 0.000 2.091 22 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 22 R C 2.191 178.488 176.300 -0.006 0.000 1.136 22 R CA 1.957 58.058 56.100 0.003 0.000 0.959 22 R CB -0.231 30.084 30.300 0.025 0.000 0.856 22 R HN 0.530 nan 8.270 nan 0.000 0.437 23 N N 0.538 119.237 118.700 -0.001 0.000 2.188 23 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 23 N C 1.810 177.319 175.510 -0.002 0.000 1.018 23 N CA 1.050 54.098 53.050 -0.003 0.000 0.858 23 N CB -0.165 38.319 38.487 -0.006 0.000 0.989 23 N HN 0.262 nan 8.380 nan 0.000 0.426 24 L N 0.489 121.715 121.223 0.005 0.000 2.046 24 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 24 L C 2.203 179.082 176.870 0.014 0.000 1.077 24 L CA 0.754 55.609 54.840 0.025 0.000 0.747 24 L CB -0.453 41.650 42.059 0.074 0.000 0.896 24 L HN 0.113 nan 8.230 nan 0.000 0.432 25 L N -0.012 121.197 121.223 -0.023 0.000 2.017 25 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 25 L C 2.751 179.626 176.870 0.007 0.000 1.073 25 L CA 1.449 56.258 54.840 -0.053 0.000 0.745 25 L CB -0.489 41.424 42.059 -0.243 0.000 0.894 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 K N 0.436 120.831 120.400 -0.009 0.000 2.063 26 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 26 K C 2.026 178.611 176.600 -0.024 0.000 1.048 26 K CA 1.779 58.061 56.287 -0.008 0.000 0.928 26 K CB -0.064 32.433 32.500 -0.004 0.000 0.713 26 K HN 0.259 nan 8.250 nan 0.000 0.442 27 E N 0.342 120.533 120.200 -0.015 0.000 2.204 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 27 E C 1.594 178.173 176.600 -0.035 0.000 0.990 27 E CA 0.800 57.189 56.400 -0.019 0.000 0.821 27 E CB 0.066 29.764 29.700 -0.003 0.000 0.750 27 E HN 0.384 nan 8.360 nan 0.000 0.477 28 L N -1.195 120.007 121.223 -0.035 0.000 2.591 28 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 28 L C 1.464 178.176 176.870 -0.263 0.000 1.133 28 L CA 0.479 55.270 54.840 -0.082 0.000 0.880 28 L CB 0.357 42.437 42.059 0.036 0.000 1.033 28 L HN 0.372 nan 8.230 nan 0.000 0.450 29 G N -0.370 108.298 108.800 -0.220 0.000 2.176 29 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.232 29 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.232 29 G C -0.015 174.689 174.900 -0.326 0.000 0.986 29 G CA -0.597 44.332 45.100 -0.284 0.000 0.643 29 G HN 0.143 nan 8.290 nan 0.000 0.522 30 F N 2.312 122.234 119.950 -0.048 0.000 2.377 30 F HA 0.434 4.961 4.527 -0.000 0.000 0.360 30 F C 1.270 177.036 175.800 -0.057 0.000 1.147 30 F CA -1.004 56.967 58.000 -0.048 0.000 1.170 30 F CB 0.675 39.557 39.000 -0.198 0.000 1.339 30 F HN -0.032 nan 8.300 nan 0.000 0.552 31 N N 1.197 119.985 118.700 0.148 0.000 2.392 31 N HA -0.080 4.660 4.740 -0.000 0.000 0.177 31 N C 0.303 175.878 175.510 0.109 0.000 1.066 31 N CA 0.261 53.364 53.050 0.089 0.000 0.895 31 N CB 0.096 38.614 38.487 0.051 0.000 0.988 31 N HN 0.302 nan 8.380 nan 0.000 0.457 32 N N 1.560 120.360 118.700 0.168 0.000 2.663 32 N HA 0.131 4.871 4.740 -0.000 0.000 0.250 32 N C -1.448 174.187 175.510 0.207 0.000 1.129 32 N CA 0.063 53.204 53.050 0.152 0.000 0.995 32 N CB 0.086 38.659 38.487 0.144 0.000 1.324 32 N HN -0.228 nan 8.380 nan 0.000 0.512 33 V N 2.267 122.278 119.914 0.163 0.000 2.638 33 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 33 V C -0.115 176.092 176.094 0.188 0.000 1.052 33 V CA -0.883 61.539 62.300 0.204 0.000 0.885 33 V CB 2.090 33.987 31.823 0.124 0.000 0.999 33 V HN 0.415 nan 8.190 nan 0.000 0.424 34 E N 2.448 122.814 120.200 0.276 0.000 2.320 34 E HA 0.693 5.043 4.350 -0.000 0.000 0.264 34 E C -1.197 175.531 176.600 0.214 0.000 0.923 34 E CA -0.894 55.660 56.400 0.257 0.000 0.796 34 E CB 2.981 32.912 29.700 0.386 0.000 1.262 34 E HN 0.697 nan 8.360 nan 0.000 0.428 35 E N -0.137 120.151 120.200 0.147 0.000 2.299 35 E HA 0.715 5.065 4.350 -0.000 0.000 0.265 35 E C -1.387 175.248 176.600 0.059 0.000 0.911 35 E CA -0.960 55.498 56.400 0.096 0.000 0.789 35 E CB 2.231 31.977 29.700 0.076 0.000 1.246 35 E HN 0.467 nan 8.360 nan 0.000 0.427 36 A N 1.048 123.888 122.820 0.032 0.000 2.549 36 A HA 0.310 4.630 4.320 -0.000 0.000 0.297 36 A C -0.084 177.506 177.584 0.010 0.000 1.061 36 A CA -0.675 51.365 52.037 0.005 0.000 0.690 36 A CB 1.072 20.051 19.000 -0.035 0.000 1.287 36 A HN 0.832 nan 8.150 nan 0.000 0.402 37 E N 0.443 120.643 120.200 -0.000 0.000 2.472 37 E HA 0.275 4.625 4.350 -0.000 0.000 0.196 37 E C -0.139 176.457 176.600 -0.006 0.000 1.033 37 E CA 0.687 57.086 56.400 -0.002 0.000 0.886 37 E CB 0.042 29.731 29.700 -0.019 0.000 0.944 37 E HN 0.692 nan 8.360 nan 0.000 0.492 38 D N -2.039 118.353 120.400 -0.013 0.000 2.769 38 D HA 0.127 4.767 4.640 -0.000 0.000 0.309 38 D C 0.846 177.125 176.300 -0.035 0.000 1.315 38 D CA -0.277 53.712 54.000 -0.019 0.000 0.780 38 D CB 0.104 40.891 40.800 -0.022 0.000 1.312 38 D HN -0.125 nan 8.370 nan 0.000 0.437 39 G N -0.538 108.235 108.800 -0.046 0.000 2.442 39 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 39 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 39 G C 1.326 176.191 174.900 -0.058 0.000 1.141 39 G CA 1.418 46.481 45.100 -0.062 0.000 0.763 39 G HN 0.322 nan 8.290 nan 0.000 0.554 40 V N 1.210 121.096 119.914 -0.047 0.000 2.270 40 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 40 V C 2.495 178.564 176.094 -0.041 0.000 1.043 40 V CA 2.234 64.510 62.300 -0.041 0.000 1.014 40 V CB -0.487 31.317 31.823 -0.032 0.000 0.645 40 V HN 0.409 nan 8.190 nan 0.000 0.447 41 D N 0.329 120.707 120.400 -0.037 0.000 2.123 41 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 41 D C 2.095 178.364 176.300 -0.051 0.000 0.992 41 D CA 1.638 55.618 54.000 -0.033 0.000 0.833 41 D CB -0.148 40.638 40.800 -0.024 0.000 0.954 41 D HN 0.370 nan 8.370 nan 0.000 0.455 42 A N 0.060 122.839 122.820 -0.069 0.000 1.877 42 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 42 A C 2.478 179.981 177.584 -0.135 0.000 1.186 42 A CA 1.212 53.181 52.037 -0.115 0.000 0.620 42 A CB -0.892 18.041 19.000 -0.111 0.000 0.822 42 A HN 0.366 nan 8.150 nan 0.000 0.443 43 L N -0.103 121.062 121.223 -0.096 0.000 2.083 43 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 43 L C 2.620 179.453 176.870 -0.062 0.000 1.083 43 L CA 1.452 56.243 54.840 -0.083 0.000 0.752 43 L CB -0.605 41.417 42.059 -0.062 0.000 0.899 43 L HN 0.577 nan 8.230 nan 0.000 0.433 44 N N 0.690 119.361 118.700 -0.047 0.000 2.084 44 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 44 N C 1.732 177.237 175.510 -0.009 0.000 1.030 44 N CA 1.467 54.503 53.050 -0.022 0.000 0.849 44 N CB 0.116 38.594 38.487 -0.014 0.000 1.012 44 N HN 0.370 nan 8.380 nan 0.000 0.423 45 K N 0.456 120.838 120.400 -0.030 0.000 2.217 45 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 45 K C 2.123 178.729 176.600 0.011 0.000 1.051 45 K CA 0.401 56.695 56.287 0.012 0.000 0.952 45 K CB 0.048 32.542 32.500 -0.010 0.000 0.736 45 K HN 0.224 nan 8.250 nan 0.000 0.453 46 L N 1.141 122.281 121.223 -0.139 0.000 2.201 46 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 46 L C 2.179 179.084 176.870 0.059 0.000 1.105 46 L CA 1.050 55.820 54.840 -0.116 0.000 0.775 46 L CB -0.270 41.685 42.059 -0.173 0.000 0.913 46 L HN 0.225 nan 8.230 nan 0.000 0.440 47 Q N -0.271 119.550 119.800 0.035 0.000 2.364 47 Q HA -0.138 4.202 4.340 -0.000 0.000 0.209 47 Q C 2.236 178.281 176.000 0.075 0.000 0.977 47 Q CA 1.161 56.990 55.803 0.043 0.000 0.885 47 Q CB -0.144 28.607 28.738 0.022 0.000 0.941 47 Q HN 0.545 nan 8.270 nan 0.000 0.464 48 A N 0.789 123.683 122.820 0.123 0.000 2.168 48 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 48 A C 1.107 178.765 177.584 0.122 0.000 1.152 48 A CA 0.820 52.932 52.037 0.125 0.000 0.716 48 A CB -0.553 18.542 19.000 0.158 0.000 0.794 48 A HN 0.404 nan 8.150 nan 0.000 0.465 49 G N -2.835 106.070 108.800 0.174 0.000 2.860 49 G HA2 0.320 4.280 3.960 -0.000 0.000 0.553 49 G HA3 0.320 4.280 3.960 -0.000 0.000 0.553 49 G C 1.131 176.081 174.900 0.082 0.000 1.439 49 G CA 0.366 45.547 45.100 0.136 0.000 0.879 49 G HN 2.076 nan 8.290 nan 0.000 0.545 50 G N -1.783 107.034 108.800 0.029 0.000 2.241 50 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.244 50 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.244 50 G C 0.608 175.428 174.900 -0.134 0.000 0.998 50 G CA 0.760 45.806 45.100 -0.090 0.000 0.621 50 G HN 1.594 nan 8.290 nan 0.000 0.519 51 F N 1.076 121.026 119.950 -0.000 0.000 2.518 51 F HA 0.486 5.013 4.527 -0.000 0.000 0.359 51 F C 1.650 177.428 175.800 -0.037 0.000 1.118 51 F CA 1.262 59.257 58.000 -0.008 0.000 1.287 51 F CB 1.515 40.515 39.000 -0.000 0.000 1.132 51 F HN 0.087 nan 8.300 nan 0.000 0.587 52 G N 1.926 110.790 108.800 0.106 0.000 3.274 52 G HA2 0.221 4.181 3.960 -0.000 0.000 0.250 52 G HA3 0.221 4.181 3.960 -0.000 0.000 0.250 52 G C -0.960 173.930 174.900 -0.018 0.000 1.024 52 G CA 0.156 45.263 45.100 0.011 0.000 0.840 52 G HN 0.414 nan 8.290 nan 0.000 0.522 53 F N 0.896 120.712 119.950 -0.224 0.000 2.654 53 F HA 0.527 5.054 4.527 -0.000 0.000 0.314 53 F C -1.863 173.858 175.800 -0.132 0.000 1.116 53 F CA -1.403 56.406 58.000 -0.318 0.000 1.017 53 F CB 1.622 40.099 39.000 -0.872 0.000 1.285 53 F HN -0.216 nan 8.300 nan 0.000 0.448 54 I N 6.498 127.103 120.570 0.059 0.000 2.433 54 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 54 I C -0.485 175.789 176.117 0.261 0.000 1.001 54 I CA -0.733 60.646 61.300 0.130 0.000 1.119 54 I CB 1.696 39.672 38.000 -0.041 0.000 1.289 54 I HN 0.455 nan 8.210 nan 0.000 0.438 55 I N 4.202 124.945 120.570 0.288 0.000 2.382 55 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 55 I C 0.011 176.217 176.117 0.149 0.000 1.002 55 I CA -0.268 61.182 61.300 0.250 0.000 1.135 55 I CB 1.852 40.016 38.000 0.275 0.000 1.288 55 I HN 0.509 nan 8.210 nan 0.000 0.448 56 S N 4.363 120.128 115.700 0.108 0.000 2.521 56 S HA 0.338 4.808 4.470 -0.000 0.000 0.295 56 S C -0.788 173.869 174.600 0.094 0.000 1.098 56 S CA -0.673 57.572 58.200 0.074 0.000 0.999 56 S CB 1.675 64.885 63.200 0.017 0.000 1.034 56 S HN 0.666 nan 8.310 nan 0.000 0.483 57 D N 2.678 123.136 120.400 0.097 0.000 2.357 57 D HA 0.115 4.755 4.640 -0.000 0.000 0.242 57 D C 0.867 177.252 176.300 0.142 0.000 1.153 57 D CA -0.273 53.805 54.000 0.129 0.000 0.918 57 D CB 0.388 41.263 40.800 0.126 0.000 1.181 57 D HN 0.635 nan 8.370 nan 0.000 0.435 58 W N 1.864 123.173 121.300 0.015 0.000 2.519 58 W HA 0.048 4.708 4.660 0.000 0.000 0.313 58 W C -0.168 176.375 176.519 0.040 0.000 1.156 58 W CA 0.252 57.613 57.345 0.027 0.000 1.394 58 W CB -0.059 29.417 29.460 0.026 0.000 1.154 58 W HN 0.331 nan 8.180 nan 0.000 0.498 59 N N 1.666 120.541 118.700 0.292 0.000 2.420 59 N HA 0.239 4.979 4.740 -0.000 0.000 0.249 59 N C -0.570 175.025 175.510 0.141 0.000 1.033 59 N CA 0.568 53.736 53.050 0.196 0.000 0.944 59 N CB 0.959 39.577 38.487 0.218 0.000 1.113 59 N HN 0.022 nan 8.380 nan 0.000 0.502 60 M N 2.076 121.721 119.600 0.075 0.000 2.470 60 M HA 0.404 4.883 4.480 -0.000 0.000 0.285 60 M C -2.538 173.777 176.300 0.025 0.000 1.213 60 M CA -1.640 53.697 55.300 0.061 0.000 0.901 60 M CB 3.370 35.989 32.600 0.032 0.000 1.718 60 M HN 0.173 nan 8.290 nan 0.000 0.469 61 P HA 0.267 nan 4.420 nan 0.000 0.274 61 P C -0.516 176.775 177.300 -0.014 0.000 1.246 61 P CA 0.148 63.248 63.100 0.001 0.000 0.795 61 P CB 0.806 32.501 31.700 -0.009 0.000 1.006 62 N N -1.610 117.080 118.700 -0.016 0.000 1.771 62 N HA -0.225 4.515 4.740 -0.000 0.000 0.215 62 N C 0.345 175.837 175.510 -0.030 0.000 0.901 62 N CA 2.045 55.082 53.050 -0.022 0.000 4.070 62 N CB -1.115 37.358 38.487 -0.024 0.000 0.698 62 N HN 0.645 nan 8.380 nan 0.000 0.274 63 M N 1.758 121.335 119.600 -0.039 0.000 2.265 63 M HA 0.203 4.683 4.480 -0.000 0.000 0.262 63 M C -1.628 174.628 176.300 -0.074 0.000 1.026 63 M CA -0.563 54.703 55.300 -0.057 0.000 0.987 63 M CB 1.479 34.044 32.600 -0.060 0.000 1.937 63 M HN 0.197 nan 8.290 nan 0.000 0.481 64 D N 3.187 123.525 120.400 -0.103 0.000 2.447 64 D HA 0.428 5.068 4.640 -0.000 0.000 0.265 64 D C 1.169 177.332 176.300 -0.228 0.000 1.250 64 D CA 0.102 54.013 54.000 -0.148 0.000 1.046 64 D CB 0.372 41.067 40.800 -0.175 0.000 1.095 64 D HN 0.634 nan 8.370 nan 0.000 0.555 65 G N -0.918 107.689 108.800 -0.321 0.000 2.422 65 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 65 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 65 G C 1.296 175.913 174.900 -0.472 0.000 1.146 65 G CA 0.826 45.722 45.100 -0.340 0.000 0.769 65 G HN 0.406 nan 8.290 nan 0.000 0.547 66 L N 0.698 121.449 121.223 -0.787 0.000 2.056 66 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 66 L C 2.653 179.334 176.870 -0.315 0.000 1.078 66 L CA 1.998 56.447 54.840 -0.650 0.000 0.749 66 L CB -0.614 41.000 42.059 -0.742 0.000 0.901 66 L HN 0.367 nan 8.230 nan 0.000 0.433 67 E N -0.727 119.314 120.200 -0.265 0.000 2.077 67 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 67 E C 2.106 178.625 176.600 -0.135 0.000 0.989 67 E CA 1.383 57.688 56.400 -0.158 0.000 0.800 67 E CB -0.381 29.242 29.700 -0.127 0.000 0.746 67 E HN 0.416 nan 8.360 nan 0.000 0.452 68 L N 1.195 122.328 121.223 -0.149 0.000 2.017 68 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 68 L C 2.223 179.026 176.870 -0.112 0.000 1.073 68 L CA 1.375 56.144 54.840 -0.119 0.000 0.745 68 L CB -0.593 41.396 42.059 -0.117 0.000 0.894 68 L HN 0.142 nan 8.230 nan 0.000 0.432 69 L N -0.128 121.017 121.223 -0.130 0.000 2.012 69 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 69 L C 2.469 179.290 176.870 -0.083 0.000 1.073 69 L CA 1.987 56.766 54.840 -0.102 0.000 0.748 69 L CB -0.805 41.192 42.059 -0.102 0.000 0.891 69 L HN 0.292 nan 8.230 nan 0.000 0.431 70 K N -1.286 119.062 120.400 -0.087 0.000 2.057 70 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 70 K C 1.905 178.471 176.600 -0.057 0.000 1.049 70 K CA 1.887 58.137 56.287 -0.063 0.000 0.931 70 K CB -0.456 32.007 32.500 -0.061 0.000 0.714 70 K HN 0.417 nan 8.250 nan 0.000 0.440 71 T N 1.798 116.313 114.554 -0.064 0.000 2.720 71 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 71 T C 1.912 176.580 174.700 -0.053 0.000 1.037 71 T CA 1.186 63.252 62.100 -0.056 0.000 1.144 71 T CB -0.192 68.640 68.868 -0.060 0.000 0.864 71 T HN 0.139 nan 8.240 nan 0.000 0.444 72 I N 0.465 120.997 120.570 -0.063 0.000 2.179 72 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 72 I C 2.805 178.890 176.117 -0.052 0.000 1.088 72 I CA 1.144 62.407 61.300 -0.062 0.000 1.357 72 I CB -0.248 37.706 38.000 -0.076 0.000 1.051 72 I HN 0.048 nan 8.210 nan 0.000 0.409 73 R N 0.767 121.236 120.500 -0.051 0.000 2.148 73 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 73 R C 1.927 178.206 176.300 -0.034 0.000 1.103 73 R CA 1.279 57.353 56.100 -0.042 0.000 0.983 73 R CB -0.501 29.776 30.300 -0.039 0.000 0.874 73 R HN 0.352 nan 8.270 nan 0.000 0.451 74 A N 0.595 123.395 122.820 -0.033 0.000 2.275 74 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 74 A C 0.346 177.916 177.584 -0.025 0.000 1.201 74 A CA -0.172 51.849 52.037 -0.027 0.000 0.843 74 A CB 0.062 19.046 19.000 -0.027 0.000 0.873 74 A HN 0.056 nan 8.150 nan 0.000 0.492 75 D N 0.151 120.535 120.400 -0.027 0.000 2.233 75 D HA 0.223 4.863 4.640 -0.000 0.000 0.240 75 D C 1.280 177.569 176.300 -0.020 0.000 1.074 75 D CA 0.547 54.533 54.000 -0.023 0.000 0.838 75 D CB 1.577 42.361 40.800 -0.026 0.000 1.124 75 D HN 0.209 nan 8.370 nan 0.000 0.475 76 S N 3.139 118.830 115.700 -0.015 0.000 2.387 76 S HA -0.225 4.245 4.470 -0.000 0.000 0.230 76 S C 1.815 176.409 174.600 -0.011 0.000 1.035 76 S CA 1.161 59.354 58.200 -0.012 0.000 1.014 76 S CB -0.157 63.037 63.200 -0.009 0.000 0.836 76 S HN 0.506 nan 8.310 nan 0.000 0.466 77 A N 0.795 123.609 122.820 -0.009 0.000 2.081 77 A HA 0.438 4.758 4.320 -0.000 0.000 0.214 77 A C 2.118 179.698 177.584 -0.007 0.000 1.158 77 A CA 0.746 52.781 52.037 -0.005 0.000 0.724 77 A CB -0.376 18.625 19.000 0.001 0.000 0.826 77 A HN 0.579 nan 8.150 nan 0.000 0.463 78 M N -0.209 119.382 119.600 -0.015 0.000 2.337 78 M HA 0.007 4.487 4.480 -0.000 0.000 0.256 78 M C 1.907 178.186 176.300 -0.036 0.000 1.075 78 M CA 0.738 56.024 55.300 -0.023 0.000 1.024 78 M CB 0.214 32.795 32.600 -0.031 0.000 1.429 78 M HN 0.492 nan 8.290 nan 0.000 0.497 79 S N 1.129 116.810 115.700 -0.032 0.000 2.420 79 S HA -0.145 4.325 4.470 -0.000 0.000 0.237 79 S C 1.768 176.342 174.600 -0.043 0.000 1.023 79 S CA 1.342 59.520 58.200 -0.036 0.000 0.991 79 S CB -0.435 62.749 63.200 -0.027 0.000 0.792 79 S HN 0.499 nan 8.310 nan 0.000 0.488 80 A N 0.579 123.374 122.820 -0.042 0.000 2.267 80 A HA 0.506 4.826 4.320 -0.000 0.000 0.213 80 A C 0.799 178.338 177.584 -0.074 0.000 1.192 80 A CA -0.428 51.581 52.037 -0.047 0.000 0.851 80 A CB -0.306 18.675 19.000 -0.031 0.000 0.881 80 A HN 0.512 nan 8.150 nan 0.000 0.494 81 L N 1.532 122.703 121.223 -0.086 0.000 2.540 81 L HA 0.095 4.435 4.340 -0.000 0.000 0.276 81 L C -2.254 174.479 176.870 -0.228 0.000 1.212 81 L CA -1.315 53.445 54.840 -0.133 0.000 0.893 81 L CB 0.277 42.270 42.059 -0.111 0.000 1.138 81 L HN 0.102 nan 8.230 nan 0.000 0.491 82 P HA 0.083 nan 4.420 nan 0.000 0.268 82 P C -1.033 175.860 177.300 -0.678 0.000 1.204 82 P CA -0.057 62.678 63.100 -0.609 0.000 0.768 82 P CB 0.838 31.912 31.700 -1.043 0.000 0.842 83 V N 4.698 124.355 119.914 -0.429 0.000 2.482 83 V HA 0.256 4.376 4.120 -0.000 0.000 0.295 83 V C -0.451 175.574 176.094 -0.114 0.000 1.026 83 V CA -0.643 61.510 62.300 -0.245 0.000 0.856 83 V CB 1.694 33.440 31.823 -0.128 0.000 1.001 83 V HN 0.341 nan 8.190 nan 0.000 0.424 84 L N 6.653 127.882 121.223 0.011 0.000 2.265 84 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 84 L C -0.164 176.762 176.870 0.094 0.000 1.033 84 L CA -0.006 54.895 54.840 0.101 0.000 0.814 84 L CB 1.189 43.383 42.059 0.225 0.000 1.203 84 L HN 0.502 nan 8.230 nan 0.000 0.423 85 M N 6.176 125.834 119.600 0.097 0.000 2.216 85 M HA 0.419 4.899 4.480 -0.000 0.000 0.356 85 M C -0.322 175.961 176.300 -0.028 0.000 1.205 85 M CA -0.442 54.927 55.300 0.115 0.000 1.122 85 M CB 1.192 33.975 32.600 0.307 0.000 1.571 85 M HN 0.464 nan 8.290 nan 0.000 0.464 86 V N 0.436 120.364 119.914 0.023 0.000 2.604 86 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 86 V C -0.467 175.622 176.094 -0.009 0.000 1.043 86 V CA -0.371 61.928 62.300 -0.003 0.000 0.888 86 V CB 1.827 33.751 31.823 0.168 0.000 0.995 86 V HN 0.921 nan 8.190 nan 0.000 0.429 87 T N 2.582 117.063 114.554 -0.122 0.000 2.916 87 T HA 0.697 5.047 4.350 -0.000 0.000 0.305 87 T C 0.881 175.535 174.700 -0.076 0.000 1.119 87 T CA 0.310 62.351 62.100 -0.098 0.000 1.008 87 T CB 1.954 70.652 68.868 -0.283 0.000 1.129 87 T HN 1.403 nan 8.240 nan 0.000 0.480 88 A N 2.399 125.189 122.820 -0.050 0.000 2.014 88 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 88 A C 0.787 178.337 177.584 -0.057 0.000 1.163 88 A CA 1.023 53.025 52.037 -0.059 0.000 0.652 88 A CB -0.199 18.762 19.000 -0.065 0.000 0.808 88 A HN 0.761 nan 8.150 nan 0.000 0.449 89 E N -1.156 119.001 120.200 -0.071 0.000 2.291 89 E HA 0.546 4.896 4.350 -0.000 0.000 0.276 89 E C -1.161 175.404 176.600 -0.058 0.000 0.896 89 E CA -0.595 55.770 56.400 -0.057 0.000 0.774 89 E CB 1.654 31.324 29.700 -0.050 0.000 1.227 89 E HN 0.232 nan 8.360 nan 0.000 0.413 90 A N 4.661 127.479 122.820 -0.004 0.000 2.354 90 A HA 0.454 4.774 4.320 -0.000 0.000 0.281 90 A C -0.602 176.968 177.584 -0.023 0.000 1.174 90 A CA -0.214 51.859 52.037 0.060 0.000 0.828 90 A CB 0.335 19.407 19.000 0.121 0.000 1.099 90 A HN 0.523 nan 8.150 nan 0.000 0.516 91 K N 2.340 122.694 120.400 -0.078 0.000 2.378 91 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 91 K C 0.252 176.769 176.600 -0.140 0.000 0.931 91 K CA -0.833 55.395 56.287 -0.098 0.000 0.794 91 K CB 2.557 34.994 32.500 -0.105 0.000 1.181 91 K HN 0.643 nan 8.250 nan 0.000 0.425 92 K N 1.421 121.756 120.400 -0.109 0.000 2.074 92 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 92 K C 1.694 178.216 176.600 -0.131 0.000 1.048 92 K CA 1.758 57.973 56.287 -0.120 0.000 0.926 92 K CB 0.154 32.607 32.500 -0.078 0.000 0.713 92 K HN 0.625 nan 8.250 nan 0.000 0.444 93 E N 0.717 120.857 120.200 -0.099 0.000 2.110 93 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 93 E C 1.572 178.119 176.600 -0.088 0.000 0.988 93 E CA 1.135 57.493 56.400 -0.070 0.000 0.804 93 E CB 0.145 29.824 29.700 -0.034 0.000 0.745 93 E HN 0.247 nan 8.360 nan 0.000 0.458 94 N N 0.414 119.006 118.700 -0.180 0.000 2.270 94 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 94 N C 1.893 177.165 175.510 -0.395 0.000 1.016 94 N CA 0.805 53.671 53.050 -0.307 0.000 0.870 94 N CB -0.111 37.973 38.487 -0.672 0.000 0.979 94 N HN 0.285 nan 8.380 nan 0.000 0.431 95 I N 0.785 121.044 120.570 -0.518 0.000 2.252 95 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 95 I C 1.731 177.659 176.117 -0.315 0.000 1.102 95 I CA 0.743 61.620 61.300 -0.705 0.000 1.385 95 I CB -0.115 37.515 38.000 -0.617 0.000 1.064 95 I HN 0.026 nan 8.210 nan 0.000 0.414 96 I N 1.084 121.545 120.570 -0.183 0.000 2.315 96 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 96 I C 2.843 178.948 176.117 -0.019 0.000 1.117 96 I CA 1.476 62.725 61.300 -0.086 0.000 1.404 96 I CB -1.509 36.455 38.000 -0.060 0.000 1.071 96 I HN 0.166 nan 8.210 nan 0.000 0.419 97 A N 0.992 123.829 122.820 0.028 0.000 1.902 97 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 97 A C 2.593 180.287 177.584 0.184 0.000 1.181 97 A CA 1.867 53.984 52.037 0.134 0.000 0.623 97 A CB -0.700 18.454 19.000 0.258 0.000 0.818 97 A HN 0.398 nan 8.150 nan 0.000 0.443 98 A N -0.106 122.853 122.820 0.231 0.000 1.902 98 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 98 A C 2.507 180.157 177.584 0.109 0.000 1.181 98 A CA 2.127 54.325 52.037 0.269 0.000 0.623 98 A CB -1.008 18.181 19.000 0.316 0.000 0.818 98 A HN 1.036 nan 8.150 nan 0.000 0.443 99 A N -0.673 122.165 122.820 0.029 0.000 1.877 99 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 99 A C 2.118 179.711 177.584 0.015 0.000 1.186 99 A CA 1.648 53.689 52.037 0.007 0.000 0.620 99 A CB -0.623 18.361 19.000 -0.027 0.000 0.822 99 A HN 0.647 nan 8.150 nan 0.000 0.443 100 Q N -0.784 119.028 119.800 0.020 0.000 2.124 100 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 100 Q C 2.146 178.156 176.000 0.016 0.000 0.977 100 Q CA 1.366 57.179 55.803 0.016 0.000 0.850 100 Q CB -0.329 28.421 28.738 0.020 0.000 0.901 100 Q HN 0.680 nan 8.270 nan 0.000 0.429 101 A N -0.192 122.646 122.820 0.029 0.000 2.208 101 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 101 A C 1.384 178.969 177.584 0.003 0.000 1.161 101 A CA 0.805 52.849 52.037 0.012 0.000 0.782 101 A CB -0.041 18.965 19.000 0.010 0.000 0.816 101 A HN 0.450 nan 8.150 nan 0.000 0.477 102 G N -1.782 107.024 108.800 0.011 0.000 2.131 102 G HA2 0.172 4.132 3.960 -0.000 0.000 0.201 102 G HA3 0.172 4.132 3.960 -0.000 0.000 0.201 102 G C 0.311 175.212 174.900 0.001 0.000 1.000 102 G CA 0.095 45.194 45.100 -0.002 0.000 0.680 102 G HN 1.515 nan 8.290 nan 0.000 0.514 103 A N 0.185 123.026 122.820 0.036 0.000 2.511 103 A HA 0.652 4.972 4.320 -0.000 0.000 0.242 103 A C 1.573 179.172 177.584 0.025 0.000 1.069 103 A CA 1.231 53.301 52.037 0.055 0.000 0.763 103 A CB 0.367 19.461 19.000 0.157 0.000 1.001 103 A HN 1.031 nan 8.150 nan 0.000 0.498 104 S N 1.300 116.991 115.700 -0.014 0.000 2.414 104 S HA 0.270 4.740 4.470 -0.000 0.000 0.227 104 S C 0.999 175.602 174.600 0.005 0.000 1.022 104 S CA 0.898 59.076 58.200 -0.037 0.000 0.958 104 S CB 0.020 63.144 63.200 -0.126 0.000 0.797 104 S HN 1.318 nan 8.310 nan 0.000 0.493 105 G N -0.716 108.111 108.800 0.045 0.000 2.684 105 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 105 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 105 G C -2.233 172.769 174.900 0.170 0.000 1.425 105 G CA -0.619 44.529 45.100 0.079 0.000 0.822 105 G HN 0.113 nan 8.290 nan 0.000 0.482 106 Y N -0.064 120.236 120.300 0.000 0.000 2.323 106 Y HA 0.579 5.129 4.550 -0.000 0.000 0.322 106 Y C -1.410 174.475 175.900 -0.024 0.000 1.133 106 Y CA -0.832 57.277 58.100 0.015 0.000 1.093 106 Y CB 1.867 40.334 38.460 0.011 0.000 1.203 106 Y HN 0.673 nan 8.280 nan 0.000 0.427 107 V N 6.974 126.729 119.914 -0.265 0.000 2.789 107 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 107 V C -1.554 174.426 176.094 -0.189 0.000 1.073 107 V CA -0.659 61.525 62.300 -0.193 0.000 0.921 107 V CB 2.158 33.797 31.823 -0.306 0.000 1.009 107 V HN 0.560 nan 8.190 nan 0.000 0.426 108 V N 7.373 127.256 119.914 -0.052 0.000 2.498 108 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 108 V C 0.347 176.532 176.094 0.150 0.000 1.048 108 V CA -0.537 61.762 62.300 -0.003 0.000 0.967 108 V CB 1.322 33.153 31.823 0.013 0.000 0.988 108 V HN 0.965 nan 8.190 nan 0.000 0.473 109 K N 6.435 126.902 120.400 0.112 0.000 2.087 109 K HA 0.643 4.963 4.320 -0.000 0.000 0.255 109 K C -2.557 174.027 176.600 -0.027 0.000 0.988 109 K CA -1.559 54.766 56.287 0.064 0.000 0.915 109 K CB 0.907 33.371 32.500 -0.061 0.000 1.043 109 K HN 0.434 nan 8.250 nan 0.000 0.457 110 P HA 0.198 nan 4.420 nan 0.000 0.276 110 P C -1.102 176.155 177.300 -0.072 0.000 1.244 110 P CA -0.366 62.615 63.100 -0.197 0.000 0.801 110 P CB 0.287 31.885 31.700 -0.170 0.000 1.006 111 F N -2.382 117.550 119.950 -0.030 0.000 2.613 111 F HA 0.602 5.129 4.527 -0.000 0.000 0.310 111 F C 0.066 175.855 175.800 -0.019 0.000 1.085 111 F CA -1.108 56.879 58.000 -0.023 0.000 0.945 111 F CB 0.580 39.565 39.000 -0.024 0.000 1.298 111 F HN 0.344 nan 8.300 nan 0.000 0.455 112 T N -1.243 113.450 114.554 0.230 0.000 2.824 112 T HA 0.584 4.934 4.350 -0.000 0.000 0.277 112 T C 1.121 175.944 174.700 0.206 0.000 0.975 112 T CA -0.143 62.041 62.100 0.140 0.000 0.966 112 T CB 1.350 70.268 68.868 0.083 0.000 1.054 112 T HN 1.067 nan 8.240 nan 0.000 0.533 113 A N 0.644 123.536 122.820 0.120 0.000 1.933 113 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 113 A C 2.631 180.264 177.584 0.082 0.000 1.175 113 A CA 1.815 53.915 52.037 0.105 0.000 0.628 113 A CB -1.583 17.452 19.000 0.058 0.000 0.814 113 A HN 1.214 nan 8.150 nan 0.000 0.444 114 A N -1.069 121.791 122.820 0.065 0.000 1.902 114 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 114 A C 2.322 179.929 177.584 0.039 0.000 1.181 114 A CA 2.363 54.427 52.037 0.046 0.000 0.623 114 A CB -1.272 17.750 19.000 0.038 0.000 0.818 114 A HN 0.420 nan 8.150 nan 0.000 0.443 115 T N -0.034 114.552 114.554 0.054 0.000 2.737 115 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 115 T C 1.849 176.509 174.700 -0.066 0.000 1.038 115 T CA 1.474 63.581 62.100 0.013 0.000 1.144 115 T CB -0.382 68.520 68.868 0.057 0.000 0.866 115 T HN 0.329 nan 8.240 nan 0.000 0.434 116 L N 1.552 122.745 121.223 -0.051 0.000 2.012 116 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 116 L C 2.418 179.237 176.870 -0.085 0.000 1.073 116 L CA 2.039 56.788 54.840 -0.151 0.000 0.748 116 L CB -0.709 41.348 42.059 -0.003 0.000 0.891 116 L HN 0.307 nan 8.230 nan 0.000 0.431 117 E N -0.723 119.476 120.200 -0.002 0.000 2.085 117 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 117 E C 2.140 178.747 176.600 0.012 0.000 0.994 117 E CA 1.546 57.970 56.400 0.039 0.000 0.801 117 E CB -0.195 29.543 29.700 0.064 0.000 0.743 117 E HN 0.705 nan 8.360 nan 0.000 0.453 118 E N -0.082 120.114 120.200 -0.008 0.000 2.051 118 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 118 E C 1.910 178.483 176.600 -0.046 0.000 0.991 118 E CA 1.096 57.489 56.400 -0.011 0.000 0.799 118 E CB 0.176 29.870 29.700 -0.010 0.000 0.748 118 E HN 0.042 nan 8.360 nan 0.000 0.449 119 K N 0.450 120.797 120.400 -0.089 0.000 2.057 119 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 119 K C 2.288 178.800 176.600 -0.145 0.000 1.050 119 K CA 0.741 56.963 56.287 -0.109 0.000 0.935 119 K CB -0.449 31.957 32.500 -0.156 0.000 0.715 119 K HN 0.280 nan 8.250 nan 0.000 0.439 120 L N 1.307 122.400 121.223 -0.217 0.000 2.017 120 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 120 L C 1.990 178.489 176.870 -0.619 0.000 1.073 120 L CA 1.119 55.666 54.840 -0.489 0.000 0.745 120 L CB -0.563 41.208 42.059 -0.480 0.000 0.894 120 L HN 0.167 nan 8.230 nan 0.000 0.432 121 N N 0.362 118.953 118.700 -0.181 0.000 2.166 121 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 121 N C 1.752 177.279 175.510 0.029 0.000 1.019 121 N CA 1.098 54.178 53.050 0.049 0.000 0.856 121 N CB -0.103 38.465 38.487 0.135 0.000 0.993 121 N HN 0.337 nan 8.380 nan 0.000 0.426 122 K N 0.534 120.920 120.400 -0.024 0.000 2.057 122 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 122 K C 2.022 178.624 176.600 0.004 0.000 1.049 122 K CA 0.878 57.166 56.287 0.002 0.000 0.931 122 K CB -0.085 32.409 32.500 -0.010 0.000 0.714 122 K HN 0.174 nan 8.250 nan 0.000 0.440 123 I N 0.112 120.646 120.570 -0.059 0.000 2.202 123 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 123 I C 1.878 178.050 176.117 0.092 0.000 1.091 123 I CA 0.984 62.269 61.300 -0.025 0.000 1.368 123 I CB -0.253 37.719 38.000 -0.046 0.000 1.058 123 I HN 0.004 nan 8.210 nan 0.000 0.410 124 F N 1.528 121.562 119.950 0.140 0.000 2.126 124 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 124 F C 2.545 178.392 175.800 0.077 0.000 1.096 124 F CA 1.239 59.310 58.000 0.118 0.000 1.255 124 F CB -1.133 37.943 39.000 0.128 0.000 0.997 124 F HN 0.148 nan 8.300 nan 0.000 0.479 125 E N 0.069 120.417 120.200 0.247 0.000 2.051 125 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 125 E C 2.202 178.866 176.600 0.106 0.000 0.991 125 E CA 1.278 57.768 56.400 0.150 0.000 0.799 125 E CB -0.280 29.487 29.700 0.110 0.000 0.748 125 E HN 0.338 nan 8.360 nan 0.000 0.449 126 K N 1.049 121.503 120.400 0.089 0.000 2.063 126 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 126 K C 1.802 178.439 176.600 0.062 0.000 1.048 126 K CA 1.059 57.381 56.287 0.060 0.000 0.928 126 K CB 0.027 32.551 32.500 0.040 0.000 0.713 126 K HN 0.101 nan 8.250 nan 0.000 0.442 127 L N -0.173 121.103 121.223 0.088 0.000 2.592 127 L HA 0.183 4.523 4.340 -0.000 0.000 0.227 127 L C 0.887 177.804 176.870 0.078 0.000 1.127 127 L CA 0.319 55.205 54.840 0.077 0.000 0.884 127 L CB 0.246 42.358 42.059 0.088 0.000 1.065 127 L HN 0.537 nan 8.230 nan 0.000 0.457 128 G N 0.624 109.477 108.800 0.088 0.000 2.198 128 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 128 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 128 G C 0.206 175.145 174.900 0.064 0.000 1.025 128 G CA 0.297 45.438 45.100 0.068 0.000 0.769 128 G HN 0.265 nan 8.290 nan 0.000 0.507 129 M N 0.000 119.660 119.600 0.100 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.322 55.300 0.038 0.000 0.988 129 M CB 0.000 32.652 32.600 0.087 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411