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 2pl9_1_B 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 0.000 177.512 177.584 -0.120 0.000 1.274 2 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 2 A CB 0.000 18.264 19.000 -1.228 0.000 0.831 3 D N 0.562 120.913 120.400 -0.082 0.000 2.371 3 D HA 0.295 4.935 4.640 -0.000 0.000 0.256 3 D C 0.771 177.144 176.300 0.123 0.000 1.193 3 D CA 0.034 54.034 54.000 0.000 0.000 0.881 3 D CB 0.862 41.655 40.800 -0.013 0.000 1.143 3 D HN 0.329 nan 8.370 nan 0.000 0.473 4 K N 2.968 123.391 120.400 0.038 0.000 2.504 4 K HA -0.034 4.286 4.320 -0.000 0.000 0.195 4 K C 0.771 177.457 176.600 0.143 0.000 1.036 4 K CA 0.454 56.746 56.287 0.007 0.000 0.984 4 K CB 0.257 32.642 32.500 -0.192 0.000 0.788 4 K HN 0.545 nan 8.250 nan 0.000 0.488 5 E N 0.501 120.767 120.200 0.110 0.000 2.478 5 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 5 E C 0.294 176.968 176.600 0.124 0.000 1.045 5 E CA -0.258 56.200 56.400 0.096 0.000 0.868 5 E CB -0.235 29.487 29.700 0.036 0.000 0.885 5 E HN 0.061 nan 8.360 nan 0.000 0.505 6 L N 2.356 123.683 121.223 0.173 0.000 2.747 6 L HA -0.133 4.206 4.340 -0.000 0.000 0.286 6 L C 0.459 177.421 176.870 0.153 0.000 1.216 6 L CA 0.837 55.745 54.840 0.113 0.000 0.930 6 L CB 0.098 42.207 42.059 0.083 0.000 1.216 6 L HN -0.192 nan 8.230 nan 0.000 0.486 7 K N 5.035 125.453 120.400 0.031 0.000 2.285 7 K HA 0.230 4.550 4.320 -0.000 0.000 0.286 7 K C -0.951 175.728 176.600 0.132 0.000 1.072 7 K CA -0.392 55.920 56.287 0.041 0.000 0.913 7 K CB 0.282 32.658 32.500 -0.207 0.000 1.067 7 K HN 0.402 nan 8.250 nan 0.000 0.479 8 F N 3.401 123.463 119.950 0.185 0.000 2.432 8 F HA 0.358 4.885 4.527 0.000 0.000 0.329 8 F C -0.045 175.976 175.800 0.368 0.000 1.076 8 F CA -0.939 57.213 58.000 0.253 0.000 1.018 8 F CB 1.125 40.182 39.000 0.095 0.000 1.201 8 F HN 0.313 nan 8.300 nan 0.000 0.489 9 L N 3.377 124.866 121.223 0.442 0.000 2.298 9 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 9 L C -1.184 175.790 176.870 0.174 0.000 1.013 9 L CA -0.522 54.443 54.840 0.208 0.000 0.824 9 L CB 1.263 43.197 42.059 -0.210 0.000 1.221 9 L HN 0.313 nan 8.230 nan 0.000 0.418 10 V N 6.245 126.247 119.914 0.146 0.000 2.348 10 V HA 0.394 4.513 4.120 -0.000 0.000 0.270 10 V C -0.275 175.849 176.094 0.051 0.000 1.037 10 V CA -0.583 61.776 62.300 0.098 0.000 0.872 10 V CB 1.342 33.211 31.823 0.076 0.000 1.002 10 V HN 0.503 nan 8.190 nan 0.000 0.464 11 V N 4.319 124.253 119.914 0.034 0.000 2.357 11 V HA 0.637 4.757 4.120 -0.000 0.000 0.284 11 V C -0.422 175.693 176.094 0.035 0.000 1.018 11 V CA -0.306 62.003 62.300 0.016 0.000 0.841 11 V CB 1.436 33.249 31.823 -0.017 0.000 0.991 11 V HN 0.912 nan 8.190 nan 0.000 0.437 12 D N 3.008 123.440 120.400 0.052 0.000 2.836 12 D HA 0.110 4.750 4.640 -0.000 0.000 0.215 12 D C 0.130 176.491 176.300 0.101 0.000 1.255 12 D CA -0.294 53.758 54.000 0.087 0.000 0.822 12 D CB 2.577 43.442 40.800 0.109 0.000 1.656 12 D HN 0.612 nan 8.370 nan 0.000 0.511 13 D N 1.704 122.177 120.400 0.122 0.000 2.348 13 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 13 D C 0.605 177.032 176.300 0.211 0.000 0.970 13 D CA 0.105 54.182 54.000 0.128 0.000 0.889 13 D CB -0.110 40.752 40.800 0.103 0.000 0.912 13 D HN 0.116 nan 8.370 nan 0.000 0.524 14 F N 2.611 122.582 119.950 0.033 0.000 2.335 14 F HA 0.282 4.809 4.527 -0.000 0.000 0.365 14 F C 1.409 177.228 175.800 0.031 0.000 1.122 14 F CA -1.874 56.145 58.000 0.031 0.000 1.151 14 F CB 0.886 39.906 39.000 0.034 0.000 1.282 14 F HN -0.114 nan 8.300 nan 0.000 0.513 15 S N 1.623 117.281 115.700 -0.069 0.000 2.442 15 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 15 S C 1.745 176.154 174.600 -0.318 0.000 1.007 15 S CA 1.515 59.629 58.200 -0.144 0.000 0.965 15 S CB -0.699 62.467 63.200 -0.057 0.000 0.773 15 S HN 0.637 nan 8.310 nan 0.000 0.504 16 T N 2.292 116.419 114.554 -0.713 0.000 2.746 16 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 16 T C 1.701 176.116 174.700 -0.474 0.000 1.039 16 T CA 1.721 63.403 62.100 -0.697 0.000 1.142 16 T CB -0.439 67.779 68.868 -1.082 0.000 0.866 16 T HN 0.395 nan 8.240 nan 0.000 0.444 17 M N 1.434 120.738 119.600 -0.494 0.000 2.117 17 M HA 0.014 4.494 4.480 -0.000 0.000 0.262 17 M C 2.088 178.371 176.300 -0.029 0.000 1.065 17 M CA 1.401 56.639 55.300 -0.103 0.000 1.114 17 M CB -0.453 32.212 32.600 0.108 0.000 1.361 17 M HN 0.027 nan 8.290 nan 0.000 0.408 18 R N -0.899 119.569 120.500 -0.053 0.000 2.091 18 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 18 R C 2.481 178.767 176.300 -0.022 0.000 1.136 18 R CA 1.873 57.965 56.100 -0.013 0.000 0.959 18 R CB -0.603 29.692 30.300 -0.010 0.000 0.856 18 R HN 0.442 nan 8.270 nan 0.000 0.437 19 R N 0.995 121.458 120.500 -0.061 0.000 2.075 19 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 19 R C 2.256 178.534 176.300 -0.037 0.000 1.126 19 R CA 1.190 57.259 56.100 -0.051 0.000 0.963 19 R CB -0.207 30.047 30.300 -0.076 0.000 0.858 19 R HN 0.149 nan 8.270 nan 0.000 0.435 20 I N 0.031 120.575 120.570 -0.043 0.000 2.163 20 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 20 I C 2.200 178.336 176.117 0.033 0.000 1.085 20 I CA 1.280 62.570 61.300 -0.018 0.000 1.347 20 I CB -0.211 37.769 38.000 -0.033 0.000 1.044 20 I HN 0.044 nan 8.210 nan 0.000 0.408 21 V N 0.575 120.528 119.914 0.065 0.000 2.307 21 V HA -0.266 3.853 4.120 -0.000 0.000 0.245 21 V C 2.609 178.694 176.094 -0.015 0.000 1.045 21 V CA 1.928 64.266 62.300 0.062 0.000 1.024 21 V CB -0.784 31.076 31.823 0.061 0.000 0.651 21 V HN 0.408 nan 8.190 nan 0.000 0.449 22 R N 0.537 121.027 120.500 -0.016 0.000 2.112 22 R HA -0.272 4.068 4.340 -0.000 0.000 0.242 22 R C 2.089 178.375 176.300 -0.024 0.000 1.137 22 R CA 2.704 58.788 56.100 -0.027 0.000 0.944 22 R CB -0.486 29.812 30.300 -0.004 0.000 0.857 22 R HN 0.637 nan 8.270 nan 0.000 0.435 23 N N -0.128 118.564 118.700 -0.013 0.000 2.188 23 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 23 N C 1.857 177.364 175.510 -0.005 0.000 1.018 23 N CA 1.034 54.078 53.050 -0.010 0.000 0.858 23 N CB -0.014 38.465 38.487 -0.014 0.000 0.989 23 N HN 0.189 nan 8.380 nan 0.000 0.426 24 L N 0.547 121.773 121.223 0.004 0.000 2.017 24 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 24 L C 1.931 178.805 176.870 0.006 0.000 1.073 24 L CA 1.005 55.856 54.840 0.019 0.000 0.745 24 L CB -0.353 41.743 42.059 0.062 0.000 0.894 24 L HN 0.244 nan 8.230 nan 0.000 0.432 25 L N -0.203 120.996 121.223 -0.040 0.000 2.191 25 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 25 L C 2.609 179.510 176.870 0.051 0.000 1.103 25 L CA 1.124 55.937 54.840 -0.044 0.000 0.769 25 L CB -0.452 41.434 42.059 -0.289 0.000 0.908 25 L HN 0.275 nan 8.230 nan 0.000 0.438 26 K N 0.102 120.508 120.400 0.010 0.000 2.103 26 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 26 K C 1.902 178.495 176.600 -0.012 0.000 1.052 26 K CA 1.027 57.317 56.287 0.005 0.000 0.945 26 K CB 0.119 32.618 32.500 -0.002 0.000 0.722 26 K HN 0.218 nan 8.250 nan 0.000 0.443 27 E N 0.744 120.941 120.200 -0.005 0.000 2.204 27 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 27 E C 1.901 178.485 176.600 -0.026 0.000 0.989 27 E CA 0.855 57.248 56.400 -0.012 0.000 0.824 27 E CB 0.058 29.758 29.700 0.001 0.000 0.756 27 E HN 0.419 nan 8.360 nan 0.000 0.477 28 L N -0.781 120.437 121.223 -0.008 0.000 2.492 28 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 28 L C 1.569 178.254 176.870 -0.308 0.000 1.132 28 L CA 0.629 55.444 54.840 -0.042 0.000 0.850 28 L CB 0.082 42.251 42.059 0.182 0.000 0.966 28 L HN 0.253 nan 8.230 nan 0.000 0.454 29 G N -0.673 107.962 108.800 -0.275 0.000 2.211 29 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.201 29 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.201 29 G C 0.035 174.724 174.900 -0.352 0.000 0.997 29 G CA -0.652 44.238 45.100 -0.350 0.000 0.652 29 G HN 0.127 nan 8.290 nan 0.000 0.500 30 F N 2.213 122.150 119.950 -0.022 0.000 2.423 30 F HA 0.466 4.992 4.527 -0.000 0.000 0.356 30 F C 1.062 176.849 175.800 -0.022 0.000 1.170 30 F CA -0.632 57.365 58.000 -0.006 0.000 1.163 30 F CB 0.676 39.632 39.000 -0.073 0.000 1.318 30 F HN -0.006 nan 8.300 nan 0.000 0.569 31 N N 1.168 119.951 118.700 0.139 0.000 2.280 31 N HA -0.024 4.716 4.740 -0.000 0.000 0.192 31 N C 0.103 175.676 175.510 0.105 0.000 1.109 31 N CA -0.005 53.097 53.050 0.087 0.000 0.855 31 N CB 0.077 38.588 38.487 0.040 0.000 0.974 31 N HN 0.465 nan 8.380 nan 0.000 0.482 32 N N 0.841 119.641 118.700 0.166 0.000 2.767 32 N HA 0.256 4.996 4.740 -0.000 0.000 0.238 32 N C -1.601 174.031 175.510 0.204 0.000 1.083 32 N CA -0.148 52.991 53.050 0.148 0.000 0.964 32 N CB 0.396 38.962 38.487 0.133 0.000 1.252 32 N HN -0.179 nan 8.380 nan 0.000 0.512 33 V N 2.079 122.088 119.914 0.159 0.000 2.569 33 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 33 V C -0.508 175.694 176.094 0.179 0.000 1.044 33 V CA -0.720 61.699 62.300 0.200 0.000 0.874 33 V CB 1.934 33.832 31.823 0.126 0.000 1.002 33 V HN 0.517 nan 8.190 nan 0.000 0.424 34 E N 2.398 122.759 120.200 0.268 0.000 2.232 34 E HA 0.668 5.018 4.350 -0.000 0.000 0.265 34 E C -0.708 176.007 176.600 0.190 0.000 1.001 34 E CA -0.541 56.008 56.400 0.247 0.000 0.870 34 E CB 1.750 31.689 29.700 0.398 0.000 1.175 34 E HN 0.699 nan 8.360 nan 0.000 0.407 35 E N -0.062 120.212 120.200 0.124 0.000 2.256 35 E HA 0.747 5.097 4.350 -0.000 0.000 0.267 35 E C -1.468 175.159 176.600 0.045 0.000 0.892 35 E CA -1.114 55.331 56.400 0.075 0.000 0.775 35 E CB 2.022 31.754 29.700 0.054 0.000 1.207 35 E HN 0.408 nan 8.360 nan 0.000 0.420 36 A N 1.543 124.376 122.820 0.023 0.000 2.422 36 A HA 0.297 4.617 4.320 -0.000 0.000 0.302 36 A C 0.140 177.733 177.584 0.016 0.000 1.041 36 A CA -0.655 51.384 52.037 0.004 0.000 0.708 36 A CB 0.971 19.950 19.000 -0.035 0.000 1.257 36 A HN 0.837 nan 8.150 nan 0.000 0.414 37 E N 0.849 121.061 120.200 0.020 0.000 2.400 37 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 37 E C 0.008 176.628 176.600 0.034 0.000 1.012 37 E CA 0.882 57.304 56.400 0.036 0.000 0.875 37 E CB 0.009 29.733 29.700 0.041 0.000 0.859 37 E HN 0.724 nan 8.360 nan 0.000 0.498 38 D N -1.785 118.624 120.400 0.015 0.000 2.759 38 D HA 0.242 4.882 4.640 -0.000 0.000 0.321 38 D C 0.885 177.176 176.300 -0.014 0.000 1.267 38 D CA -0.382 53.624 54.000 0.010 0.000 0.933 38 D CB 0.253 41.062 40.800 0.016 0.000 1.431 38 D HN -0.125 nan 8.370 nan 0.000 0.504 39 G N -0.586 108.202 108.800 -0.021 0.000 2.402 39 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 39 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 39 G C 1.340 176.214 174.900 -0.043 0.000 1.162 39 G CA 1.034 46.108 45.100 -0.044 0.000 0.777 39 G HN 0.283 nan 8.290 nan 0.000 0.539 40 V N 1.133 121.030 119.914 -0.027 0.000 2.295 40 V HA -0.186 3.933 4.120 -0.000 0.000 0.246 40 V C 2.489 178.567 176.094 -0.027 0.000 1.049 40 V CA 2.356 64.642 62.300 -0.024 0.000 1.024 40 V CB -0.518 31.298 31.823 -0.012 0.000 0.648 40 V HN 0.371 nan 8.190 nan 0.000 0.447 41 D N -0.117 120.271 120.400 -0.021 0.000 2.133 41 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 41 D C 2.117 178.389 176.300 -0.047 0.000 0.997 41 D CA 1.675 55.662 54.000 -0.021 0.000 0.840 41 D CB -0.183 40.612 40.800 -0.008 0.000 0.947 41 D HN 0.409 nan 8.370 nan 0.000 0.452 42 A N -0.133 122.647 122.820 -0.067 0.000 1.858 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 42 A C 2.366 179.860 177.584 -0.150 0.000 1.190 42 A CA 1.262 53.226 52.037 -0.121 0.000 0.617 42 A CB -0.936 17.992 19.000 -0.119 0.000 0.827 42 A HN 0.328 nan 8.150 nan 0.000 0.443 43 L N -0.032 121.127 121.223 -0.107 0.000 2.083 43 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 43 L C 2.382 179.209 176.870 -0.072 0.000 1.083 43 L CA 1.139 55.922 54.840 -0.096 0.000 0.752 43 L CB -0.710 41.307 42.059 -0.069 0.000 0.899 43 L HN 0.388 nan 8.230 nan 0.000 0.433 44 N N 0.557 119.226 118.700 -0.051 0.000 2.043 44 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 44 N C 1.864 177.369 175.510 -0.009 0.000 1.037 44 N CA 1.482 54.519 53.050 -0.022 0.000 0.851 44 N CB -0.185 38.296 38.487 -0.010 0.000 1.027 44 N HN 0.286 nan 8.380 nan 0.000 0.422 45 K N 0.825 121.203 120.400 -0.036 0.000 2.103 45 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 45 K C 2.138 178.737 176.600 -0.003 0.000 1.048 45 K CA 0.640 56.926 56.287 -0.002 0.000 0.930 45 K CB -0.192 32.257 32.500 -0.084 0.000 0.716 45 K HN 0.133 nan 8.250 nan 0.000 0.444 46 L N 0.695 121.808 121.223 -0.184 0.000 2.093 46 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 46 L C 2.341 179.247 176.870 0.061 0.000 1.085 46 L CA 1.092 55.851 54.840 -0.136 0.000 0.755 46 L CB -0.383 41.550 42.059 -0.209 0.000 0.904 46 L HN 0.243 nan 8.230 nan 0.000 0.435 47 Q N 0.009 119.826 119.800 0.028 0.000 2.173 47 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 47 Q C 2.355 178.399 176.000 0.074 0.000 0.989 47 Q CA 1.862 57.689 55.803 0.040 0.000 0.872 47 Q CB -0.369 28.382 28.738 0.022 0.000 0.909 47 Q HN 0.600 nan 8.270 nan 0.000 0.420 48 A N 0.361 123.251 122.820 0.116 0.000 2.067 48 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 48 A C 1.066 178.713 177.584 0.105 0.000 1.158 48 A CA 1.096 53.200 52.037 0.111 0.000 0.661 48 A CB -0.547 18.531 19.000 0.131 0.000 0.801 48 A HN 0.477 nan 8.150 nan 0.000 0.452 49 G N -3.903 104.997 108.800 0.167 0.000 2.663 49 G HA2 0.415 4.375 3.960 -0.000 0.000 0.686 49 G HA3 0.415 4.375 3.960 -0.000 0.000 0.686 49 G C 0.937 175.859 174.900 0.036 0.000 1.288 49 G CA 0.327 45.494 45.100 0.113 0.000 0.836 49 G HN 2.058 nan 8.290 nan 0.000 0.584 50 G N -1.561 107.234 108.800 -0.008 0.000 2.217 50 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.246 50 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.246 50 G C 0.533 175.322 174.900 -0.184 0.000 0.990 50 G CA 0.735 45.756 45.100 -0.131 0.000 0.627 50 G HN 1.596 nan 8.290 nan 0.000 0.522 51 F N 1.105 121.046 119.950 -0.014 0.000 2.484 51 F HA 0.507 5.034 4.527 -0.000 0.000 0.360 51 F C 1.670 177.436 175.800 -0.056 0.000 1.101 51 F CA 1.034 59.019 58.000 -0.025 0.000 1.251 51 F CB 1.608 40.596 39.000 -0.020 0.000 1.132 51 F HN 0.036 nan 8.300 nan 0.000 0.570 52 G N 2.185 111.030 108.800 0.074 0.000 2.939 52 G HA2 0.154 4.114 3.960 -0.000 0.000 0.216 52 G HA3 0.154 4.114 3.960 -0.000 0.000 0.216 52 G C -0.779 174.095 174.900 -0.044 0.000 1.125 52 G CA 0.239 45.330 45.100 -0.015 0.000 0.766 52 G HN 0.421 nan 8.290 nan 0.000 0.541 53 F N 0.078 119.871 119.950 -0.263 0.000 2.654 53 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 53 F C -1.720 173.973 175.800 -0.180 0.000 1.116 53 F CA -1.318 56.464 58.000 -0.363 0.000 1.017 53 F CB 1.700 40.130 39.000 -0.950 0.000 1.285 53 F HN -0.155 nan 8.300 nan 0.000 0.448 54 I N 6.172 126.712 120.570 -0.051 0.000 2.436 54 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 54 I C -0.882 175.356 176.117 0.201 0.000 1.010 54 I CA -0.412 60.938 61.300 0.085 0.000 1.098 54 I CB 1.904 39.855 38.000 -0.082 0.000 1.266 54 I HN 0.345 nan 8.210 nan 0.000 0.434 55 I N 4.878 125.603 120.570 0.258 0.000 2.330 55 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 55 I C -0.019 176.126 176.117 0.047 0.000 1.001 55 I CA -0.049 61.350 61.300 0.165 0.000 1.193 55 I CB 1.516 39.603 38.000 0.146 0.000 1.345 55 I HN 0.505 nan 8.210 nan 0.000 0.461 56 S N 4.317 120.007 115.700 -0.015 0.000 2.526 56 S HA 0.346 4.816 4.470 -0.000 0.000 0.293 56 S C -0.764 173.811 174.600 -0.042 0.000 1.092 56 S CA -0.700 57.478 58.200 -0.036 0.000 0.980 56 S CB 1.552 64.707 63.200 -0.074 0.000 1.048 56 S HN 0.643 nan 8.310 nan 0.000 0.483 57 D N 2.135 122.537 120.400 0.003 0.000 2.371 57 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 57 D C 0.572 176.927 176.300 0.092 0.000 1.218 57 D CA -0.277 53.755 54.000 0.054 0.000 0.945 57 D CB 0.382 41.236 40.800 0.090 0.000 1.137 57 D HN 0.565 nan 8.370 nan 0.000 0.464 58 W N 1.309 122.587 121.300 -0.036 0.000 2.916 58 W HA 0.154 4.814 4.660 -0.000 0.000 0.289 58 W C -0.216 176.304 176.519 0.002 0.000 1.036 58 W CA 0.137 57.472 57.345 -0.016 0.000 1.776 58 W CB -0.728 28.731 29.460 -0.001 0.000 1.176 58 W HN 0.277 nan 8.180 nan 0.000 0.534 59 N N 2.249 121.198 118.700 0.416 0.000 2.416 59 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 59 N C -0.401 175.201 175.510 0.155 0.000 1.195 59 N CA 0.917 54.117 53.050 0.249 0.000 0.943 59 N CB 0.109 38.657 38.487 0.102 0.000 1.115 59 N HN 0.105 nan 8.380 nan 0.000 0.481 60 M N 1.922 121.603 119.600 0.134 0.000 2.465 60 M HA 0.403 4.883 4.480 -0.000 0.000 0.284 60 M C -2.612 173.728 176.300 0.067 0.000 1.212 60 M CA -1.694 53.657 55.300 0.085 0.000 0.910 60 M CB 2.872 35.514 32.600 0.070 0.000 1.725 60 M HN 0.122 nan 8.290 nan 0.000 0.477 61 P HA 0.293 nan 4.420 nan 0.000 0.274 61 P C -0.343 176.975 177.300 0.030 0.000 1.256 61 P CA 0.151 63.274 63.100 0.038 0.000 0.795 61 P CB 0.538 32.257 31.700 0.032 0.000 1.038 62 N N -1.990 116.724 118.700 0.024 0.000 2.124 62 N HA -0.237 4.503 4.740 -0.000 0.000 0.216 62 N C 0.296 175.812 175.510 0.010 0.000 0.473 62 N CA 1.901 54.959 53.050 0.015 0.000 4.165 62 N CB -1.080 37.414 38.487 0.012 0.000 0.769 62 N HN 0.578 nan 8.380 nan 0.000 0.240 63 M N 1.966 121.571 119.600 0.009 0.000 2.265 63 M HA 0.161 4.641 4.480 -0.000 0.000 0.262 63 M C -1.718 174.580 176.300 -0.003 0.000 1.026 63 M CA -0.541 54.757 55.300 -0.003 0.000 0.987 63 M CB 1.490 34.077 32.600 -0.022 0.000 1.937 63 M HN 0.214 nan 8.290 nan 0.000 0.481 64 D N 3.038 123.442 120.400 0.006 0.000 2.433 64 D HA 0.406 5.046 4.640 -0.000 0.000 0.255 64 D C 1.160 177.400 176.300 -0.100 0.000 1.226 64 D CA 0.028 54.040 54.000 0.021 0.000 1.015 64 D CB 0.466 41.345 40.800 0.132 0.000 1.091 64 D HN 0.644 nan 8.370 nan 0.000 0.527 65 G N -0.722 107.981 108.800 -0.162 0.000 2.422 65 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 65 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 65 G C 1.302 175.909 174.900 -0.488 0.000 1.146 65 G CA 0.813 45.737 45.100 -0.293 0.000 0.769 65 G HN 0.412 nan 8.290 nan 0.000 0.547 66 L N 0.310 121.049 121.223 -0.806 0.000 2.056 66 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 66 L C 2.581 179.250 176.870 -0.334 0.000 1.078 66 L CA 1.667 56.080 54.840 -0.711 0.000 0.749 66 L CB -0.290 41.276 42.059 -0.822 0.000 0.901 66 L HN 0.081 nan 8.230 nan 0.000 0.433 67 E N -0.568 119.496 120.200 -0.226 0.000 2.106 67 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 67 E C 2.146 178.669 176.600 -0.128 0.000 0.984 67 E CA 1.203 57.525 56.400 -0.130 0.000 0.806 67 E CB -0.354 29.300 29.700 -0.077 0.000 0.750 67 E HN 0.400 nan 8.360 nan 0.000 0.458 68 L N 0.878 122.012 121.223 -0.149 0.000 2.017 68 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 68 L C 2.348 179.132 176.870 -0.142 0.000 1.073 68 L CA 1.272 56.033 54.840 -0.132 0.000 0.745 68 L CB -0.837 41.143 42.059 -0.132 0.000 0.894 68 L HN 0.121 nan 8.230 nan 0.000 0.432 69 L N 0.057 121.171 121.223 -0.180 0.000 1.971 69 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 69 L C 2.506 179.297 176.870 -0.132 0.000 1.072 69 L CA 2.115 56.854 54.840 -0.168 0.000 0.758 69 L CB -0.922 41.011 42.059 -0.209 0.000 0.889 69 L HN 0.305 nan 8.230 nan 0.000 0.433 70 K N -1.401 118.922 120.400 -0.128 0.000 2.063 70 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 70 K C 1.873 178.426 176.600 -0.078 0.000 1.048 70 K CA 2.005 58.235 56.287 -0.094 0.000 0.928 70 K CB -0.546 31.903 32.500 -0.085 0.000 0.713 70 K HN 0.451 nan 8.250 nan 0.000 0.442 71 T N 1.672 116.177 114.554 -0.081 0.000 2.708 71 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 71 T C 1.959 176.617 174.700 -0.069 0.000 1.037 71 T CA 1.175 63.234 62.100 -0.068 0.000 1.146 71 T CB -0.219 68.609 68.868 -0.067 0.000 0.865 71 T HN 0.122 nan 8.240 nan 0.000 0.435 72 I N 0.674 121.194 120.570 -0.083 0.000 2.127 72 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 72 I C 2.773 178.845 176.117 -0.075 0.000 1.075 72 I CA 1.234 62.483 61.300 -0.085 0.000 1.334 72 I CB -0.269 37.667 38.000 -0.106 0.000 1.040 72 I HN 0.043 nan 8.210 nan 0.000 0.405 73 R N 0.653 121.107 120.500 -0.077 0.000 2.193 73 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 73 R C 2.049 178.318 176.300 -0.052 0.000 1.110 73 R CA 1.354 57.414 56.100 -0.066 0.000 0.988 73 R CB -0.543 29.716 30.300 -0.068 0.000 0.871 73 R HN 0.408 nan 8.270 nan 0.000 0.458 74 A N 0.493 123.283 122.820 -0.049 0.000 2.147 74 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 74 A C 0.716 178.279 177.584 -0.035 0.000 1.160 74 A CA -0.097 51.917 52.037 -0.039 0.000 0.781 74 A CB 0.118 19.096 19.000 -0.037 0.000 0.842 74 A HN 0.089 nan 8.150 nan 0.000 0.475 75 D N 0.538 120.915 120.400 -0.039 0.000 2.295 75 D HA 0.169 4.809 4.640 -0.000 0.000 0.248 75 D C 1.228 177.510 176.300 -0.030 0.000 1.154 75 D CA 0.609 54.589 54.000 -0.033 0.000 0.857 75 D CB 1.283 42.061 40.800 -0.037 0.000 1.117 75 D HN 0.257 nan 8.370 nan 0.000 0.468 76 S N 2.883 118.569 115.700 -0.023 0.000 2.447 76 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 76 S C 1.744 176.332 174.600 -0.019 0.000 1.006 76 S CA 0.721 58.909 58.200 -0.021 0.000 0.957 76 S CB 0.049 63.239 63.200 -0.016 0.000 0.773 76 S HN 0.480 nan 8.310 nan 0.000 0.507 77 A N 0.790 123.599 122.820 -0.018 0.000 2.169 77 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 77 A C 1.818 179.391 177.584 -0.017 0.000 1.153 77 A CA 0.528 52.557 52.037 -0.013 0.000 0.756 77 A CB -0.369 18.627 19.000 -0.007 0.000 0.813 77 A HN 0.601 nan 8.150 nan 0.000 0.471 78 M N -0.958 118.625 119.600 -0.028 0.000 2.327 78 M HA 0.043 4.523 4.480 -0.000 0.000 0.365 78 M C 1.523 177.791 176.300 -0.054 0.000 0.992 78 M CA 0.647 55.923 55.300 -0.040 0.000 0.985 78 M CB 0.627 33.198 32.600 -0.048 0.000 1.673 78 M HN 0.389 nan 8.290 nan 0.000 0.586 79 S N 0.901 116.573 115.700 -0.048 0.000 2.419 79 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 79 S C 1.653 176.215 174.600 -0.062 0.000 1.016 79 S CA 1.177 59.346 58.200 -0.053 0.000 0.974 79 S CB -0.228 62.947 63.200 -0.042 0.000 0.786 79 S HN 0.482 nan 8.310 nan 0.000 0.492 80 A N 0.470 123.254 122.820 -0.060 0.000 2.308 80 A HA 0.521 4.841 4.320 -0.000 0.000 0.217 80 A C 0.676 178.203 177.584 -0.095 0.000 1.216 80 A CA -0.470 51.528 52.037 -0.066 0.000 0.864 80 A CB -0.240 18.733 19.000 -0.046 0.000 0.902 80 A HN 0.517 nan 8.150 nan 0.000 0.499 81 L N 1.627 122.783 121.223 -0.111 0.000 2.499 81 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 81 L C -2.259 174.460 176.870 -0.253 0.000 1.195 81 L CA -1.512 53.232 54.840 -0.159 0.000 0.882 81 L CB 0.821 42.799 42.059 -0.135 0.000 1.133 81 L HN 0.102 nan 8.230 nan 0.000 0.483 82 P HA 0.079 nan 4.420 nan 0.000 0.271 82 P C -1.037 175.836 177.300 -0.713 0.000 1.220 82 P CA -0.061 62.644 63.100 -0.659 0.000 0.768 82 P CB 0.833 31.816 31.700 -1.196 0.000 0.848 83 V N 4.887 124.530 119.914 -0.452 0.000 2.445 83 V HA 0.215 4.335 4.120 -0.000 0.000 0.283 83 V C -0.349 175.651 176.094 -0.157 0.000 1.014 83 V CA -0.646 61.489 62.300 -0.275 0.000 0.852 83 V CB 1.445 33.154 31.823 -0.190 0.000 1.021 83 V HN 0.356 nan 8.190 nan 0.000 0.435 84 L N 6.275 127.472 121.223 -0.043 0.000 2.257 84 L HA 0.631 4.971 4.340 -0.000 0.000 0.290 84 L C -0.053 176.782 176.870 -0.058 0.000 1.044 84 L CA 0.067 54.922 54.840 0.024 0.000 0.810 84 L CB 1.151 43.316 42.059 0.178 0.000 1.193 84 L HN 0.484 nan 8.230 nan 0.000 0.425 85 M N 5.854 125.372 119.600 -0.137 0.000 2.188 85 M HA 0.294 4.774 4.480 -0.000 0.000 0.354 85 M C -0.670 175.418 176.300 -0.353 0.000 1.342 85 M CA -0.084 55.052 55.300 -0.274 0.000 1.117 85 M CB 0.938 33.269 32.600 -0.448 0.000 1.670 85 M HN 0.358 nan 8.290 nan 0.000 0.466 86 V N 3.083 122.839 119.914 -0.264 0.000 2.357 86 V HA 0.542 4.662 4.120 -0.000 0.000 0.281 86 V C -0.008 176.006 176.094 -0.133 0.000 1.015 86 V CA -0.410 61.729 62.300 -0.268 0.000 0.827 86 V CB 1.551 33.180 31.823 -0.323 0.000 1.018 86 V HN 0.988 nan 8.190 nan 0.000 0.432 87 T N 2.703 117.182 114.554 -0.126 0.000 2.843 87 T HA 0.650 5.000 4.350 -0.000 0.000 0.302 87 T C 0.848 175.584 174.700 0.059 0.000 1.232 87 T CA 0.457 62.561 62.100 0.007 0.000 1.009 87 T CB 2.167 71.066 68.868 0.051 0.000 1.254 87 T HN 0.579 nan 8.240 nan 0.000 0.504 88 A N 1.337 124.201 122.820 0.074 0.000 2.119 88 A HA 0.267 4.587 4.320 -0.000 0.000 0.216 88 A C 0.850 178.447 177.584 0.022 0.000 1.152 88 A CA 0.643 52.714 52.037 0.057 0.000 0.708 88 A CB -0.518 18.504 19.000 0.036 0.000 0.805 88 A HN 0.725 nan 8.150 nan 0.000 0.460 89 E N 0.682 120.877 120.200 -0.008 0.000 2.220 89 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 89 E C 0.211 176.845 176.600 0.058 0.000 1.099 89 E CA 0.617 56.949 56.400 -0.113 0.000 0.907 89 E CB 0.402 29.851 29.700 -0.418 0.000 1.022 89 E HN 0.238 nan 8.360 nan 0.000 0.428 90 A N 5.372 128.196 122.820 0.005 0.000 2.609 90 A HA 0.200 4.520 4.320 -0.000 0.000 0.286 90 A C 0.066 177.632 177.584 -0.030 0.000 1.138 90 A CA -0.474 51.591 52.037 0.047 0.000 0.960 90 A CB 0.129 19.164 19.000 0.059 0.000 1.208 90 A HN 0.450 nan 8.150 nan 0.000 0.541 91 K N 0.669 121.019 120.400 -0.082 0.000 2.298 91 K HA 0.209 4.529 4.320 -0.000 0.000 0.280 91 K C 0.549 177.095 176.600 -0.091 0.000 1.032 91 K CA -0.295 55.941 56.287 -0.086 0.000 0.958 91 K CB 1.047 33.483 32.500 -0.106 0.000 0.978 91 K HN 0.102 nan 8.250 nan 0.000 0.472 92 K N 2.177 122.533 120.400 -0.073 0.000 2.074 92 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 92 K C 1.357 177.919 176.600 -0.063 0.000 1.048 92 K CA 1.764 58.006 56.287 -0.075 0.000 0.926 92 K CB -0.007 32.462 32.500 -0.052 0.000 0.713 92 K HN 0.500 nan 8.250 nan 0.000 0.444 93 E N 0.374 120.547 120.200 -0.045 0.000 2.033 93 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 93 E C 1.743 178.346 176.600 0.005 0.000 1.011 93 E CA 1.950 58.338 56.400 -0.020 0.000 0.815 93 E CB -0.351 29.337 29.700 -0.019 0.000 0.755 93 E HN 0.345 nan 8.360 nan 0.000 0.451 94 N N -0.087 118.599 118.700 -0.024 0.000 2.166 94 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 94 N C 1.688 177.300 175.510 0.170 0.000 1.019 94 N CA 0.906 53.980 53.050 0.041 0.000 0.856 94 N CB -0.083 38.213 38.487 -0.318 0.000 0.993 94 N HN 0.105 nan 8.380 nan 0.000 0.426 95 I N 0.332 120.857 120.570 -0.074 0.000 2.315 95 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 95 I C 1.725 177.744 176.117 -0.164 0.000 1.117 95 I CA 0.955 62.043 61.300 -0.353 0.000 1.404 95 I CB -0.109 37.579 38.000 -0.519 0.000 1.071 95 I HN 0.140 nan 8.210 nan 0.000 0.419 96 I N 0.348 120.877 120.570 -0.068 0.000 2.286 96 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 96 I C 2.767 178.898 176.117 0.025 0.000 1.104 96 I CA 1.148 62.431 61.300 -0.028 0.000 1.397 96 I CB -0.473 37.514 38.000 -0.021 0.000 1.072 96 I HN 0.158 nan 8.210 nan 0.000 0.417 97 A N 0.961 123.830 122.820 0.081 0.000 1.883 97 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 97 A C 2.559 180.197 177.584 0.091 0.000 1.186 97 A CA 2.097 54.201 52.037 0.111 0.000 0.624 97 A CB -0.967 18.149 19.000 0.195 0.000 0.822 97 A HN 0.433 nan 8.150 nan 0.000 0.444 98 A N -0.254 122.659 122.820 0.155 0.000 1.908 98 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 98 A C 2.515 180.129 177.584 0.051 0.000 1.181 98 A CA 2.375 54.463 52.037 0.085 0.000 0.627 98 A CB -1.039 18.155 19.000 0.323 0.000 0.818 98 A HN 1.129 nan 8.150 nan 0.000 0.445 99 A N -0.777 122.070 122.820 0.044 0.000 1.898 99 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 99 A C 2.102 179.687 177.584 0.003 0.000 1.181 99 A CA 1.589 53.637 52.037 0.017 0.000 0.620 99 A CB -0.591 18.405 19.000 -0.005 0.000 0.819 99 A HN 0.656 nan 8.150 nan 0.000 0.442 100 Q N -0.631 119.171 119.800 0.004 0.000 2.135 100 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 100 Q C 2.137 178.129 176.000 -0.013 0.000 0.981 100 Q CA 1.374 57.175 55.803 -0.002 0.000 0.856 100 Q CB -0.359 28.382 28.738 0.005 0.000 0.902 100 Q HN 0.675 nan 8.270 nan 0.000 0.425 101 A N -0.171 122.636 122.820 -0.021 0.000 2.208 101 A HA 0.272 4.592 4.320 -0.000 0.000 0.209 101 A C 1.444 178.995 177.584 -0.054 0.000 1.161 101 A CA 0.888 52.897 52.037 -0.047 0.000 0.782 101 A CB -0.066 18.886 19.000 -0.080 0.000 0.816 101 A HN 0.470 nan 8.150 nan 0.000 0.477 102 G N -2.191 106.586 108.800 -0.039 0.000 2.154 102 G HA2 0.195 4.155 3.960 -0.000 0.000 0.186 102 G HA3 0.195 4.155 3.960 -0.000 0.000 0.186 102 G C 0.367 175.239 174.900 -0.046 0.000 1.000 102 G CA 0.031 45.106 45.100 -0.043 0.000 0.664 102 G HN 1.510 nan 8.290 nan 0.000 0.513 103 A N 0.340 123.145 122.820 -0.026 0.000 2.561 103 A HA 0.583 4.903 4.320 -0.000 0.000 0.234 103 A C 1.593 179.170 177.584 -0.012 0.000 1.055 103 A CA 1.400 53.430 52.037 -0.011 0.000 0.756 103 A CB 0.322 19.370 19.000 0.080 0.000 0.986 103 A HN 1.019 nan 8.150 nan 0.000 0.505 104 S N 0.841 116.514 115.700 -0.045 0.000 2.470 104 S HA 0.335 4.805 4.470 -0.000 0.000 0.225 104 S C 0.945 175.549 174.600 0.007 0.000 1.006 104 S CA 0.842 59.015 58.200 -0.046 0.000 0.934 104 S CB -0.019 63.105 63.200 -0.127 0.000 0.778 104 S HN 1.456 nan 8.310 nan 0.000 0.517 105 G N -0.721 108.103 108.800 0.039 0.000 2.506 105 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 105 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 105 G C -2.292 172.696 174.900 0.146 0.000 1.425 105 G CA -0.639 44.508 45.100 0.079 0.000 0.788 105 G HN 0.100 nan 8.290 nan 0.000 0.490 106 Y N -0.035 120.264 120.300 -0.002 0.000 2.313 106 Y HA 0.500 5.050 4.550 -0.000 0.000 0.320 106 Y C -1.083 174.815 175.900 -0.003 0.000 1.171 106 Y CA -0.659 57.448 58.100 0.012 0.000 1.093 106 Y CB 1.921 40.404 38.460 0.040 0.000 1.224 106 Y HN 0.486 nan 8.280 nan 0.000 0.421 107 V N 6.646 126.515 119.914 -0.074 0.000 2.487 107 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 107 V C -0.498 175.573 176.094 -0.038 0.000 1.028 107 V CA -0.932 61.338 62.300 -0.051 0.000 0.860 107 V CB 1.686 33.361 31.823 -0.247 0.000 0.991 107 V HN 0.581 nan 8.190 nan 0.000 0.427 108 V N 2.304 122.289 119.914 0.120 0.000 2.509 108 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 108 V C 0.059 176.276 176.094 0.205 0.000 1.047 108 V CA -0.927 61.464 62.300 0.152 0.000 0.952 108 V CB 0.850 32.783 31.823 0.183 0.000 0.988 108 V HN 0.821 nan 8.190 nan 0.000 0.469 109 K N 5.280 125.810 120.400 0.218 0.000 2.350 109 K HA 0.394 4.714 4.320 -0.000 0.000 0.279 109 K C -2.208 174.480 176.600 0.146 0.000 1.027 109 K CA -1.126 55.318 56.287 0.262 0.000 0.969 109 K CB 0.403 33.035 32.500 0.220 0.000 0.954 109 K HN 0.708 nan 8.250 nan 0.000 0.474 110 P HA 0.183 nan 4.420 nan 0.000 0.277 110 P C -1.033 176.354 177.300 0.144 0.000 1.240 110 P CA -0.383 62.760 63.100 0.072 0.000 0.798 110 P CB 0.426 32.120 31.700 -0.010 0.000 0.979 111 F N -1.648 118.316 119.950 0.023 0.000 2.603 111 F HA 0.708 5.235 4.527 0.000 0.000 0.317 111 F C -0.144 175.663 175.800 0.013 0.000 1.066 111 F CA -1.010 57.001 58.000 0.019 0.000 0.941 111 F CB 1.021 40.031 39.000 0.017 0.000 1.291 111 F HN 0.349 nan 8.300 nan 0.000 0.472 112 T N -0.935 113.735 114.554 0.193 0.000 2.934 112 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 112 T C 1.007 175.826 174.700 0.197 0.000 1.005 112 T CA -0.236 61.916 62.100 0.088 0.000 1.041 112 T CB 1.511 70.423 68.868 0.072 0.000 1.042 112 T HN 1.091 nan 8.240 nan 0.000 0.505 113 A N 1.291 124.170 122.820 0.099 0.000 1.940 113 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 113 A C 2.567 180.217 177.584 0.110 0.000 1.176 113 A CA 1.928 54.037 52.037 0.120 0.000 0.631 113 A CB -1.495 17.539 19.000 0.056 0.000 0.814 113 A HN 1.243 nan 8.150 nan 0.000 0.446 114 A N -1.399 121.471 122.820 0.084 0.000 1.930 114 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 114 A C 2.275 179.898 177.584 0.065 0.000 1.175 114 A CA 2.119 54.194 52.037 0.063 0.000 0.627 114 A CB -1.142 17.887 19.000 0.048 0.000 0.815 114 A HN 0.411 nan 8.150 nan 0.000 0.443 115 T N 0.040 114.650 114.554 0.094 0.000 2.788 115 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 115 T C 1.816 176.535 174.700 0.033 0.000 1.044 115 T CA 1.599 63.747 62.100 0.081 0.000 1.139 115 T CB -0.301 68.646 68.868 0.131 0.000 0.867 115 T HN 0.326 nan 8.240 nan 0.000 0.454 116 L N 1.140 122.395 121.223 0.052 0.000 2.044 116 L HA 0.060 4.399 4.340 -0.000 0.000 0.205 116 L C 2.457 179.286 176.870 -0.069 0.000 1.075 116 L CA 1.897 56.702 54.840 -0.059 0.000 0.747 116 L CB -0.606 41.436 42.059 -0.028 0.000 0.903 116 L HN 0.248 nan 8.230 nan 0.000 0.435 117 E N -0.525 119.669 120.200 -0.010 0.000 2.070 117 E HA -0.323 4.026 4.350 -0.000 0.000 0.197 117 E C 2.137 178.717 176.600 -0.034 0.000 1.004 117 E CA 1.719 58.116 56.400 -0.006 0.000 0.805 117 E CB -0.254 29.471 29.700 0.041 0.000 0.744 117 E HN 0.653 nan 8.360 nan 0.000 0.451 118 E N -0.114 120.077 120.200 -0.016 0.000 2.077 118 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 118 E C 1.805 178.374 176.600 -0.053 0.000 0.989 118 E CA 1.159 57.550 56.400 -0.015 0.000 0.800 118 E CB 0.137 29.842 29.700 0.008 0.000 0.746 118 E HN 0.074 nan 8.360 nan 0.000 0.452 119 K N 0.473 120.830 120.400 -0.072 0.000 2.103 119 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 119 K C 2.322 178.818 176.600 -0.173 0.000 1.052 119 K CA 0.575 56.811 56.287 -0.084 0.000 0.945 119 K CB -0.432 32.029 32.500 -0.066 0.000 0.722 119 K HN 0.269 nan 8.250 nan 0.000 0.443 120 L N 1.409 122.451 121.223 -0.301 0.000 1.976 120 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 120 L C 2.034 178.300 176.870 -1.007 0.000 1.071 120 L CA 1.239 55.661 54.840 -0.696 0.000 0.746 120 L CB -0.675 40.943 42.059 -0.735 0.000 0.890 120 L HN 0.164 nan 8.230 nan 0.000 0.432 121 N N 0.396 118.792 118.700 -0.507 0.000 2.060 121 N HA -0.263 4.477 4.740 -0.000 0.000 0.195 121 N C 1.704 177.189 175.510 -0.041 0.000 1.028 121 N CA 1.562 54.534 53.050 -0.130 0.000 0.861 121 N CB -0.355 38.160 38.487 0.048 0.000 1.029 121 N HN 0.306 nan 8.380 nan 0.000 0.428 122 K N 0.427 120.788 120.400 -0.064 0.000 2.009 122 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 122 K C 1.662 178.275 176.600 0.022 0.000 1.049 122 K CA 1.220 57.506 56.287 -0.002 0.000 0.929 122 K CB -0.117 32.380 32.500 -0.006 0.000 0.714 122 K HN -0.057 nan 8.250 nan 0.000 0.440 123 I N 0.939 121.495 120.570 -0.023 0.000 2.286 123 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 123 I C 1.938 178.180 176.117 0.208 0.000 1.115 123 I CA 1.055 62.394 61.300 0.065 0.000 1.392 123 I CB -0.909 37.157 38.000 0.110 0.000 1.065 123 I HN 0.116 nan 8.210 nan 0.000 0.418 124 F N 1.172 121.208 119.950 0.143 0.000 2.095 124 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 124 F C 2.514 178.365 175.800 0.085 0.000 1.104 124 F CA 1.177 59.250 58.000 0.122 0.000 1.232 124 F CB -1.135 37.936 39.000 0.118 0.000 0.987 124 F HN 0.163 nan 8.300 nan 0.000 0.475 125 E N 0.179 120.539 120.200 0.267 0.000 2.208 125 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 125 E C 2.106 178.775 176.600 0.114 0.000 0.988 125 E CA 0.593 57.090 56.400 0.162 0.000 0.828 125 E CB -0.302 29.472 29.700 0.124 0.000 0.763 125 E HN 0.409 nan 8.360 nan 0.000 0.478 126 K N 0.253 120.718 120.400 0.109 0.000 2.103 126 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 126 K C 2.022 178.665 176.600 0.071 0.000 1.052 126 K CA 0.632 56.964 56.287 0.075 0.000 0.945 126 K CB 0.109 32.645 32.500 0.060 0.000 0.722 126 K HN 0.068 nan 8.250 nan 0.000 0.443 127 L N -1.044 120.238 121.223 0.098 0.000 2.529 127 L HA 0.180 4.520 4.340 -0.000 0.000 0.223 127 L C 0.919 177.831 176.870 0.070 0.000 1.113 127 L CA 0.292 55.178 54.840 0.077 0.000 0.861 127 L CB 0.338 42.450 42.059 0.089 0.000 1.012 127 L HN 0.372 nan 8.230 nan 0.000 0.461 128 G N 0.622 109.474 108.800 0.087 0.000 2.142 128 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.225 128 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.225 128 G C 0.074 175.002 174.900 0.047 0.000 1.015 128 G CA 0.045 45.182 45.100 0.062 0.000 0.716 128 G HN 0.193 nan 8.290 nan 0.000 0.508 129 M N 0.000 119.637 119.600 0.062 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 129 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411