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 2caj_1_A DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDXXXXXN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.614 174.600 0.024 0.000 1.055 9 S CA 0.000 58.214 58.200 0.023 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 10 I N -0.932 119.648 120.570 0.016 0.000 4.242 10 I HA -0.065 4.103 4.170 -0.003 0.000 0.173 10 I C 1.737 177.865 176.117 0.018 0.000 1.359 10 I CA 1.769 63.076 61.300 0.012 0.000 1.270 10 I CB -2.622 35.386 38.000 0.013 0.000 1.939 10 I HN 2.393 nan 8.210 nan 0.000 0.247 11 I N 1.177 121.769 120.570 0.038 0.000 2.329 11 I HA 0.909 5.077 4.170 -0.003 0.000 0.295 11 I C 0.827 176.987 176.117 0.072 0.000 1.109 11 I CA 0.391 61.735 61.300 0.072 0.000 1.297 11 I CB -0.634 37.433 38.000 0.112 0.000 1.433 11 I HN 2.127 nan 8.210 nan 0.000 0.509 12 R N 4.998 125.524 120.500 0.043 0.000 2.410 12 R HA 0.908 5.246 4.340 -0.003 0.000 0.288 12 R C -0.626 175.726 176.300 0.088 0.000 1.051 12 R CA 0.259 56.343 56.100 -0.028 0.000 1.021 12 R CB 0.675 30.957 30.300 -0.030 0.000 1.032 12 R HN 2.046 nan 8.270 nan 0.000 0.481 13 F N -1.129 118.820 119.950 -0.001 0.000 2.779 13 F HA 0.736 5.261 4.527 -0.003 0.000 0.316 13 F C -0.132 175.666 175.800 -0.003 0.000 1.164 13 F CA -1.022 56.977 58.000 -0.002 0.000 0.924 13 F CB 1.216 40.215 39.000 -0.002 0.000 1.348 13 F HN 0.573 nan 8.300 nan 0.000 0.467 14 S N 0.773 116.686 115.700 0.355 0.000 2.608 14 S HA 0.898 5.366 4.470 -0.003 0.000 0.291 14 S C -1.435 173.315 174.600 0.250 0.000 1.146 14 S CA -0.337 57.976 58.200 0.188 0.000 1.043 14 S CB 1.463 64.731 63.200 0.114 0.000 1.037 14 S HN 0.885 nan 8.310 nan 0.000 0.520 15 V N 2.190 122.181 119.914 0.128 0.000 2.851 15 V HA 0.775 4.893 4.120 -0.003 0.000 0.307 15 V C 0.257 176.384 176.094 0.056 0.000 1.129 15 V CA -0.428 61.940 62.300 0.113 0.000 0.932 15 V CB 1.357 33.246 31.823 0.110 0.000 1.024 15 V HN 1.183 nan 8.190 nan 0.000 0.426 16 S N 2.904 118.632 115.700 0.046 0.000 2.537 16 S HA 0.997 5.465 4.470 -0.003 0.000 0.301 16 S C -0.964 173.650 174.600 0.022 0.000 1.092 16 S CA -0.628 57.589 58.200 0.028 0.000 1.048 16 S CB 1.518 64.733 63.200 0.024 0.000 1.053 16 S HN 0.792 nan 8.310 nan 0.000 0.501 17 L N 0.970 122.203 121.223 0.016 0.000 2.643 17 L HA 0.592 4.930 4.340 -0.003 0.000 0.257 17 L C -0.074 176.803 176.870 0.011 0.000 0.922 17 L CA 0.071 54.919 54.840 0.013 0.000 0.909 17 L CB 1.252 43.317 42.059 0.010 0.000 1.424 17 L HN 0.920 nan 8.230 nan 0.000 0.422 18 Q N 1.853 121.661 119.800 0.013 0.000 2.352 18 Q HA 0.281 4.619 4.340 -0.003 0.000 0.260 18 Q C 0.673 176.678 176.000 0.009 0.000 0.976 18 Q CA 0.534 56.344 55.803 0.013 0.000 0.881 18 Q CB 0.627 29.376 28.738 0.017 0.000 1.235 18 Q HN 0.778 nan 8.270 nan 0.000 0.419 19 Q N 1.410 121.215 119.800 0.007 0.000 2.118 19 Q HA -0.277 4.061 4.340 -0.003 0.000 0.211 19 Q C 1.658 177.660 176.000 0.003 0.000 0.998 19 Q CA 2.866 58.671 55.803 0.004 0.000 0.872 19 Q CB -0.254 28.486 28.738 0.003 0.000 0.925 19 Q HN 0.966 nan 8.270 nan 0.000 0.414 20 N N -0.848 117.855 118.700 0.004 0.000 2.061 20 N HA -0.154 4.584 4.740 -0.003 0.000 0.193 20 N C 1.384 176.897 175.510 0.005 0.000 1.030 20 N CA 1.663 54.715 53.050 0.003 0.000 0.856 20 N CB -0.250 38.240 38.487 0.005 0.000 1.023 20 N HN 0.333 nan 8.380 nan 0.000 0.424 21 L N -0.383 120.845 121.223 0.009 0.000 2.270 21 L HA 0.075 4.413 4.340 -0.003 0.000 0.210 21 L C 2.125 178.996 176.870 0.002 0.000 1.104 21 L CA 0.285 55.130 54.840 0.009 0.000 0.804 21 L CB -0.361 41.707 42.059 0.015 0.000 0.937 21 L HN 0.145 nan 8.230 nan 0.000 0.450 22 L N -0.410 120.813 121.223 0.001 0.000 2.056 22 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 22 L C 1.999 178.866 176.870 -0.004 0.000 1.078 22 L CA 1.672 56.510 54.840 -0.003 0.000 0.749 22 L CB -0.487 41.571 42.059 -0.002 0.000 0.901 22 L HN 0.178 nan 8.230 nan 0.000 0.433 23 D N -0.375 120.025 120.400 -0.001 0.000 2.133 23 D HA -0.265 4.373 4.640 -0.003 0.000 0.192 23 D C 2.051 178.350 176.300 -0.001 0.000 1.001 23 D CA 1.553 55.553 54.000 -0.001 0.000 0.844 23 D CB -0.047 40.753 40.800 0.000 0.000 0.944 23 D HN 0.415 nan 8.370 nan 0.000 0.447 24 E N 0.268 120.468 120.200 -0.001 0.000 2.023 24 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 24 E C 2.023 178.618 176.600 -0.008 0.000 1.003 24 E CA 0.662 57.062 56.400 -0.001 0.000 0.809 24 E CB -0.637 29.064 29.700 0.002 0.000 0.755 24 E HN 0.164 nan 8.360 nan 0.000 0.449 25 L N 1.101 122.315 121.223 -0.014 0.000 2.021 25 L HA -0.248 4.090 4.340 -0.003 0.000 0.215 25 L C 1.643 178.497 176.870 -0.026 0.000 1.074 25 L CA 2.459 57.282 54.840 -0.029 0.000 0.760 25 L CB -0.765 41.275 42.059 -0.032 0.000 0.889 25 L HN 0.191 nan 8.230 nan 0.000 0.433 26 D N -1.152 119.241 120.400 -0.013 0.000 2.144 26 D HA -0.181 4.456 4.640 -0.003 0.000 0.200 26 D C 2.015 178.318 176.300 0.007 0.000 0.978 26 D CA 1.111 55.109 54.000 -0.004 0.000 0.833 26 D CB -0.359 40.440 40.800 -0.001 0.000 0.961 26 D HN 0.500 nan 8.370 nan 0.000 0.470 27 N N 0.724 119.428 118.700 0.006 0.000 2.171 27 N HA -0.154 4.584 4.740 -0.003 0.000 0.184 27 N C 1.848 177.371 175.510 0.021 0.000 1.021 27 N CA 0.544 53.602 53.050 0.013 0.000 0.854 27 N CB 0.165 38.658 38.487 0.010 0.000 0.994 27 N HN -0.088 nan 8.380 nan 0.000 0.426 28 R N 1.391 121.898 120.500 0.012 0.000 2.139 28 R HA -0.019 4.319 4.340 -0.003 0.000 0.243 28 R C 2.085 178.413 176.300 0.046 0.000 1.145 28 R CA 1.098 57.207 56.100 0.016 0.000 0.976 28 R CB -0.583 29.706 30.300 -0.019 0.000 0.866 28 R HN 0.363 nan 8.270 nan 0.000 0.449 29 I N -0.371 120.221 120.570 0.036 0.000 2.286 29 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 29 I C 1.697 177.891 176.117 0.127 0.000 1.104 29 I CA 0.646 62.003 61.300 0.095 0.000 1.397 29 I CB -0.175 37.857 38.000 0.052 0.000 1.072 29 I HN 0.128 nan 8.210 nan 0.000 0.417 30 I N 0.770 121.383 120.570 0.071 0.000 2.193 30 I HA -0.206 3.962 4.170 -0.003 0.000 0.240 30 I C 2.395 178.546 176.117 0.055 0.000 1.084 30 I CA 1.398 62.731 61.300 0.054 0.000 1.365 30 I CB -1.170 36.849 38.000 0.033 0.000 1.064 30 I HN 0.200 nan 8.210 nan 0.000 0.410 31 K N 1.093 121.525 120.400 0.053 0.000 1.975 31 K HA -0.251 4.067 4.320 -0.003 0.000 0.230 31 K C 1.604 178.244 176.600 0.068 0.000 1.044 31 K CA 2.162 58.479 56.287 0.051 0.000 1.022 31 K CB -0.600 31.928 32.500 0.048 0.000 0.739 31 K HN 0.224 nan 8.250 nan 0.000 0.446 32 N N -0.241 118.529 118.700 0.116 0.000 2.586 32 N HA -0.090 4.648 4.740 -0.003 0.000 0.191 32 N C 0.870 176.431 175.510 0.085 0.000 1.085 32 N CA 1.260 54.403 53.050 0.155 0.000 0.921 32 N CB -0.115 38.557 38.487 0.308 0.000 0.954 32 N HN 0.624 nan 8.380 nan 0.000 0.448 33 G N -1.855 106.986 108.800 0.068 0.000 2.141 33 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.242 33 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.242 33 G C -0.282 174.544 174.900 -0.123 0.000 0.982 33 G CA -0.320 44.751 45.100 -0.048 0.000 0.662 33 G HN 0.358 nan 8.290 nan 0.000 0.527 34 Y N 0.744 121.042 120.300 -0.004 0.000 2.397 34 Y HA 0.407 4.955 4.550 -0.003 0.000 0.335 34 Y C 1.885 177.781 175.900 -0.007 0.000 1.213 34 Y CA 0.904 59.001 58.100 -0.005 0.000 1.391 34 Y CB 1.297 39.753 38.460 -0.006 0.000 1.293 34 Y HN 0.064 nan 8.280 nan 0.000 0.557 35 S N 0.045 115.813 115.700 0.115 0.000 2.503 35 S HA 0.047 4.515 4.470 -0.003 0.000 0.217 35 S C -0.019 174.619 174.600 0.063 0.000 0.999 35 S CA 0.492 58.728 58.200 0.060 0.000 0.914 35 S CB -0.060 63.155 63.200 0.025 0.000 0.782 35 S HN 0.674 nan 8.310 nan 0.000 0.520 36 S N -0.576 115.177 115.700 0.089 0.000 2.625 36 S HA 0.529 4.997 4.470 -0.003 0.000 0.271 36 S C 0.106 174.724 174.600 0.029 0.000 1.161 36 S CA -0.964 57.263 58.200 0.045 0.000 0.820 36 S CB 1.395 64.607 63.200 0.020 0.000 1.137 36 S HN 0.034 nan 8.310 nan 0.000 0.470 37 R N 0.726 121.221 120.500 -0.008 0.000 2.073 37 R HA -0.069 4.269 4.340 -0.003 0.000 0.234 37 R C 2.541 178.806 176.300 -0.058 0.000 1.134 37 R CA 1.796 57.872 56.100 -0.041 0.000 0.952 37 R CB -0.695 29.578 30.300 -0.045 0.000 0.850 37 R HN 0.734 nan 8.270 nan 0.000 0.433 38 S N 0.515 116.183 115.700 -0.053 0.000 2.382 38 S HA -0.213 4.255 4.470 -0.003 0.000 0.228 38 S C 1.911 176.486 174.600 -0.042 0.000 1.027 38 S CA 1.599 59.754 58.200 -0.075 0.000 0.991 38 S CB -0.073 63.079 63.200 -0.079 0.000 0.823 38 S HN 0.399 nan 8.310 nan 0.000 0.469 39 E N -0.203 120.000 120.200 0.005 0.000 2.072 39 E HA -0.136 4.211 4.350 -0.003 0.000 0.191 39 E C 2.125 178.747 176.600 0.036 0.000 0.985 39 E CA 1.246 57.686 56.400 0.068 0.000 0.801 39 E CB -0.261 29.530 29.700 0.152 0.000 0.750 39 E HN 0.510 nan 8.360 nan 0.000 0.452 40 L N 0.660 121.816 121.223 -0.110 0.000 2.056 40 L HA -0.107 4.231 4.340 -0.003 0.000 0.207 40 L C 2.240 178.958 176.870 -0.254 0.000 1.078 40 L CA 1.307 55.862 54.840 -0.474 0.000 0.749 40 L CB -0.490 41.193 42.059 -0.628 0.000 0.901 40 L HN 0.023 nan 8.230 nan 0.000 0.433 41 V N 0.252 120.079 119.914 -0.145 0.000 2.490 41 V HA -0.279 3.839 4.120 -0.003 0.000 0.250 41 V C 2.793 178.861 176.094 -0.043 0.000 1.061 41 V CA 2.017 64.266 62.300 -0.084 0.000 1.064 41 V CB -0.888 30.897 31.823 -0.064 0.000 0.670 41 V HN 0.553 nan 8.190 nan 0.000 0.461 42 R N 0.249 120.728 120.500 -0.035 0.000 2.075 42 R HA -0.175 4.163 4.340 -0.003 0.000 0.232 42 R C 1.964 178.272 176.300 0.014 0.000 1.126 42 R CA 2.033 58.136 56.100 0.004 0.000 0.963 42 R CB -0.309 29.998 30.300 0.012 0.000 0.858 42 R HN 0.449 nan 8.270 nan 0.000 0.435 43 D N 0.102 120.506 120.400 0.006 0.000 2.178 43 D HA -0.138 4.500 4.640 -0.003 0.000 0.202 43 D C 1.864 178.160 176.300 -0.006 0.000 0.974 43 D CA 1.323 55.337 54.000 0.022 0.000 0.841 43 D CB -0.021 40.818 40.800 0.065 0.000 0.953 43 D HN 0.333 nan 8.370 nan 0.000 0.478 44 M N -0.290 119.285 119.600 -0.041 0.000 2.099 44 M HA -0.056 4.422 4.480 -0.003 0.000 0.262 44 M C 2.199 178.497 176.300 -0.003 0.000 1.067 44 M CA 0.960 56.242 55.300 -0.031 0.000 1.124 44 M CB -0.147 32.422 32.600 -0.052 0.000 1.353 44 M HN -0.026 nan 8.290 nan 0.000 0.410 45 I N 0.375 120.951 120.570 0.011 0.000 2.151 45 I HA -0.386 3.782 4.170 -0.003 0.000 0.243 45 I C 3.182 179.314 176.117 0.024 0.000 1.080 45 I CA 2.025 63.343 61.300 0.029 0.000 1.339 45 I CB -0.705 37.331 38.000 0.059 0.000 1.039 45 I HN 0.370 nan 8.210 nan 0.000 0.409 46 R N 0.330 120.846 120.500 0.025 0.000 2.075 46 R HA -0.160 4.178 4.340 -0.003 0.000 0.232 46 R C 2.067 178.379 176.300 0.020 0.000 1.126 46 R CA 1.669 57.784 56.100 0.025 0.000 0.963 46 R CB -1.364 28.954 30.300 0.030 0.000 0.858 46 R HN 0.427 nan 8.270 nan 0.000 0.435 47 E N 0.357 120.568 120.200 0.018 0.000 2.051 47 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 47 E C 1.637 178.243 176.600 0.010 0.000 0.991 47 E CA 1.167 57.576 56.400 0.015 0.000 0.799 47 E CB 0.014 29.723 29.700 0.015 0.000 0.748 47 E HN 0.350 nan 8.360 nan 0.000 0.449 48 K N 0.431 120.835 120.400 0.007 0.000 2.442 48 K HA -0.035 4.283 4.320 -0.003 0.000 0.198 48 K C 1.999 178.601 176.600 0.002 0.000 1.042 48 K CA 0.316 56.605 56.287 0.003 0.000 0.958 48 K CB -0.015 32.485 32.500 0.001 0.000 0.766 48 K HN 0.247 nan 8.250 nan 0.000 0.474 49 L N -0.063 121.164 121.223 0.006 0.000 2.477 49 L HA 0.010 4.348 4.340 -0.003 0.000 0.220 49 L C 1.246 178.119 176.870 0.004 0.000 1.106 49 L CA 0.226 55.069 54.840 0.005 0.000 0.851 49 L CB 0.358 42.422 42.059 0.009 0.000 0.994 49 L HN -0.233 nan 8.230 nan 0.000 0.462 50 V N -0.852 119.066 119.914 0.006 0.000 3.099 50 V HA 0.133 4.250 4.120 -0.003 0.000 0.356 50 V C 1.026 177.123 176.094 0.005 0.000 1.364 50 V CA 0.351 62.655 62.300 0.006 0.000 1.229 50 V CB 0.222 32.051 31.823 0.010 0.000 1.227 50 V HN 0.347 nan 8.190 nan 0.000 0.493 51 E N -0.870 119.331 120.200 0.002 0.000 3.701 51 E HA 0.106 4.454 4.350 -0.003 0.000 0.206 51 E C 0.064 176.662 176.600 -0.003 0.000 1.229 51 E CA -0.237 56.163 56.400 0.001 0.000 1.573 51 E CB 0.422 30.123 29.700 0.002 0.000 1.449 51 E HN 0.453 nan 8.360 nan 0.000 0.618 59 P HA 0.334 nan 4.420 nan 0.000 0.266 59 P C -0.563 176.594 177.300 -0.239 0.000 1.193 59 P CA 0.452 63.360 63.100 -0.321 0.000 0.770 59 P CB 0.320 31.735 31.700 -0.475 0.000 0.836 60 N N -1.142 117.373 118.700 -0.308 0.000 3.116 60 N HA 0.185 4.923 4.740 -0.003 0.000 0.244 60 N C -0.616 174.953 175.510 0.098 0.000 1.485 60 N CA -0.765 52.295 53.050 0.018 0.000 0.884 60 N CB -0.006 38.489 38.487 0.014 0.000 1.415 60 N HN -0.048 nan 8.380 nan 0.000 0.524 61 D N -0.856 119.671 120.400 0.212 0.000 2.363 61 D HA 0.086 4.724 4.640 -0.003 0.000 0.226 61 D C 0.106 176.458 176.300 0.087 0.000 1.020 61 D CA 0.924 55.034 54.000 0.184 0.000 0.892 61 D CB -0.640 40.249 40.800 0.149 0.000 0.900 61 D HN 0.726 nan 8.370 nan 0.000 0.531 62 E N 0.775 121.002 120.200 0.045 0.000 2.417 62 E HA 0.145 4.493 4.350 -0.003 0.000 0.261 62 E C 0.208 176.817 176.600 0.015 0.000 1.000 62 E CA -0.148 56.265 56.400 0.023 0.000 0.919 62 E CB 0.128 29.832 29.700 0.007 0.000 0.955 62 E HN 0.046 nan 8.360 nan 0.000 0.455 63 S N 2.380 118.094 115.700 0.022 0.000 2.498 63 S HA 0.305 4.773 4.470 -0.003 0.000 0.281 63 S C -0.329 174.278 174.600 0.012 0.000 1.265 63 S CA -0.099 58.114 58.200 0.022 0.000 1.071 63 S CB -0.140 63.078 63.200 0.030 0.000 0.894 63 S HN 0.486 nan 8.310 nan 0.000 0.491 64 K N 3.522 123.925 120.400 0.006 0.000 2.340 64 K HA 0.576 4.894 4.320 -0.003 0.000 0.244 64 K C -0.640 175.963 176.600 0.005 0.000 0.973 64 K CA -0.745 55.541 56.287 -0.001 0.000 0.828 64 K CB 1.905 34.394 32.500 -0.018 0.000 1.226 64 K HN 0.671 nan 8.250 nan 0.000 0.437 65 I N 1.096 121.668 120.570 0.003 0.000 2.428 65 I HA 0.596 4.764 4.170 -0.003 0.000 0.296 65 I C -1.019 175.094 176.117 -0.006 0.000 0.985 65 I CA 0.025 61.326 61.300 0.003 0.000 1.260 65 I CB 1.002 39.005 38.000 0.005 0.000 1.389 65 I HN 0.760 nan 8.210 nan 0.000 0.484 66 A N 6.051 128.866 122.820 -0.009 0.000 2.569 66 A HA 0.830 5.148 4.320 -0.003 0.000 0.290 66 A C -1.694 175.882 177.584 -0.014 0.000 1.136 66 A CA -0.584 51.446 52.037 -0.013 0.000 0.710 66 A CB 1.815 20.804 19.000 -0.018 0.000 1.303 66 A HN 0.456 nan 8.150 nan 0.000 0.413 67 V N 0.880 120.787 119.914 -0.011 0.000 2.483 67 V HA 0.509 4.627 4.120 -0.003 0.000 0.297 67 V C -1.107 174.985 176.094 -0.003 0.000 1.027 67 V CA -0.359 61.937 62.300 -0.008 0.000 0.855 67 V CB 1.295 33.117 31.823 -0.001 0.000 0.995 67 V HN 0.781 nan 8.190 nan 0.000 0.424 68 L N 6.664 127.883 121.223 -0.006 0.000 2.280 68 L HA 0.665 5.003 4.340 -0.003 0.000 0.287 68 L C -0.437 176.449 176.870 0.026 0.000 1.023 68 L CA 0.052 54.893 54.840 0.001 0.000 0.819 68 L CB 1.633 43.682 42.059 -0.016 0.000 1.212 68 L HN 0.457 nan 8.230 nan 0.000 0.420 69 V N 6.062 126.023 119.914 0.079 0.000 2.407 69 V HA 0.528 4.646 4.120 -0.003 0.000 0.278 69 V C -0.329 175.906 176.094 0.234 0.000 1.037 69 V CA -0.552 61.835 62.300 0.145 0.000 0.900 69 V CB 1.555 33.507 31.823 0.214 0.000 0.983 69 V HN 0.520 nan 8.190 nan 0.000 0.459 70 V N 6.468 126.496 119.914 0.190 0.000 2.531 70 V HA 0.517 4.635 4.120 -0.003 0.000 0.301 70 V C -0.253 175.990 176.094 0.249 0.000 1.034 70 V CA -0.457 61.991 62.300 0.247 0.000 0.865 70 V CB 1.896 33.826 31.823 0.179 0.000 0.995 70 V HN 0.666 nan 8.190 nan 0.000 0.424 71 I N 6.069 126.806 120.570 0.277 0.000 2.359 71 I HA 0.629 4.797 4.170 -0.003 0.000 0.294 71 I C -0.680 175.572 176.117 0.226 0.000 0.987 71 I CA -0.600 60.773 61.300 0.121 0.000 1.225 71 I CB 1.373 39.386 38.000 0.022 0.000 1.366 71 I HN 0.814 nan 8.210 nan 0.000 0.466 72 Y N 2.418 122.755 120.300 0.061 0.000 2.609 72 Y HA 0.468 5.016 4.550 -0.003 0.000 0.336 72 Y C -1.052 174.899 175.900 0.084 0.000 1.129 72 Y CA -1.660 56.483 58.100 0.071 0.000 1.040 72 Y CB 0.760 39.260 38.460 0.066 0.000 1.310 72 Y HN 0.430 nan 8.280 nan 0.000 0.460 73 D N 1.934 122.493 120.400 0.264 0.000 2.358 73 D HA 0.012 4.650 4.640 -0.003 0.000 0.258 73 D C 1.104 177.567 176.300 0.272 0.000 1.223 73 D CA 0.273 54.393 54.000 0.199 0.000 0.886 73 D CB 0.445 41.351 40.800 0.176 0.000 1.120 73 D HN 0.818 nan 8.370 nan 0.000 0.482 74 H N 3.983 123.068 119.070 0.025 0.000 2.546 74 H HA -0.090 4.464 4.556 -0.004 0.000 0.277 74 H C 0.130 175.568 175.328 0.184 0.000 1.004 74 H CA 0.948 57.032 56.048 0.061 0.000 1.231 74 H CB 0.163 29.868 29.762 -0.095 0.000 1.382 74 H HN 0.477 nan 8.280 nan 0.000 0.580 75 H N 0.428 119.361 119.070 -0.228 0.000 2.529 75 H HA 0.147 4.701 4.556 -0.004 0.000 0.277 75 H C 0.178 175.476 175.328 -0.050 0.000 1.004 75 H CA -0.013 55.898 56.048 -0.228 0.000 1.167 75 H CB 0.162 29.822 29.762 -0.169 0.000 1.445 75 H HN 0.384 nan 8.280 nan 0.000 0.554 76 Q N 1.558 121.442 119.800 0.140 0.000 2.361 76 Q HA 0.175 4.513 4.340 -0.003 0.000 0.250 76 Q C -0.248 175.795 176.000 0.070 0.000 1.023 76 Q CA -0.393 55.473 55.803 0.105 0.000 0.915 76 Q CB 0.267 29.079 28.738 0.124 0.000 1.238 76 Q HN 0.157 nan 8.270 nan 0.000 0.451 77 R N 3.476 124.000 120.500 0.040 0.000 2.537 77 R HA 0.013 4.351 4.340 -0.003 0.000 0.280 77 R C -0.099 176.209 176.300 0.015 0.000 1.058 77 R CA 0.092 56.205 56.100 0.022 0.000 1.057 77 R CB 0.484 30.788 30.300 0.007 0.000 0.973 77 R HN 0.776 nan 8.270 nan 0.000 0.438 78 E N 0.386 120.591 120.200 0.008 0.000 3.801 78 E HA -0.237 4.111 4.350 -0.003 0.000 0.319 78 E C 0.769 177.355 176.600 -0.023 0.000 0.784 78 E CA 0.715 57.111 56.400 -0.006 0.000 1.183 78 E CB -1.236 28.461 29.700 -0.004 0.000 1.601 78 E HN 0.508 nan 8.360 nan 0.000 0.441 79 L N 1.711 122.918 121.223 -0.027 0.000 2.027 79 L HA -0.015 4.323 4.340 -0.003 0.000 0.206 79 L C 1.873 178.657 176.870 -0.144 0.000 1.074 79 L CA 2.279 57.073 54.840 -0.076 0.000 0.745 79 L CB -0.575 41.444 42.059 -0.068 0.000 0.898 79 L HN 0.152 nan 8.230 nan 0.000 0.433 80 N N -0.568 118.046 118.700 -0.143 0.000 2.104 80 N HA -0.252 4.486 4.740 -0.003 0.000 0.190 80 N C 1.815 177.271 175.510 -0.092 0.000 1.024 80 N CA 1.443 54.410 53.050 -0.138 0.000 0.853 80 N CB -0.099 38.346 38.487 -0.070 0.000 1.008 80 N HN 0.428 nan 8.380 nan 0.000 0.424 81 Q N 1.623 121.388 119.800 -0.059 0.000 2.084 81 Q HA -0.032 4.306 4.340 -0.003 0.000 0.202 81 Q C 1.841 177.807 176.000 -0.057 0.000 0.978 81 Q CA 1.510 57.287 55.803 -0.044 0.000 0.844 81 Q CB -0.084 28.642 28.738 -0.021 0.000 0.898 81 Q HN 0.287 nan 8.270 nan 0.000 0.426 82 R N -0.843 119.621 120.500 -0.060 0.000 2.115 82 R HA -0.014 4.324 4.340 -0.003 0.000 0.230 82 R C 2.417 178.667 176.300 -0.084 0.000 1.111 82 R CA 1.500 57.565 56.100 -0.058 0.000 0.976 82 R CB -0.269 30.003 30.300 -0.046 0.000 0.870 82 R HN 0.367 nan 8.270 nan 0.000 0.445 83 M N 0.271 119.803 119.600 -0.112 0.000 2.117 83 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 83 M C 2.228 178.440 176.300 -0.146 0.000 1.065 83 M CA 1.715 56.938 55.300 -0.127 0.000 1.114 83 M CB -0.320 32.183 32.600 -0.162 0.000 1.361 83 M HN 0.111 nan 8.290 nan 0.000 0.408 84 I N 0.306 120.781 120.570 -0.159 0.000 2.179 84 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 84 I C 1.941 177.818 176.117 -0.400 0.000 1.088 84 I CA 1.168 62.309 61.300 -0.265 0.000 1.357 84 I CB -0.616 37.276 38.000 -0.180 0.000 1.051 84 I HN 0.257 nan 8.210 nan 0.000 0.409 85 D N 1.182 121.470 120.400 -0.187 0.000 2.103 85 D HA -0.196 4.442 4.640 -0.003 0.000 0.190 85 D C 2.237 178.494 176.300 -0.072 0.000 0.997 85 D CA 1.569 55.520 54.000 -0.083 0.000 0.833 85 D CB -0.448 40.342 40.800 -0.018 0.000 0.961 85 D HN 0.319 nan 8.370 nan 0.000 0.447 86 I N 0.933 121.460 120.570 -0.072 0.000 2.248 86 I HA -0.294 3.874 4.170 -0.003 0.000 0.248 86 I C 2.593 178.675 176.117 -0.059 0.000 1.107 86 I CA 1.124 62.394 61.300 -0.050 0.000 1.373 86 I CB -0.270 37.699 38.000 -0.051 0.000 1.055 86 I HN 0.052 nan 8.210 nan 0.000 0.418 87 Q N 0.826 120.547 119.800 -0.132 0.000 2.119 87 Q HA -0.229 4.109 4.340 -0.003 0.000 0.201 87 Q C 2.020 178.003 176.000 -0.028 0.000 0.972 87 Q CA 1.884 57.620 55.803 -0.113 0.000 0.847 87 Q CB -0.248 28.383 28.738 -0.177 0.000 0.903 87 Q HN 0.654 nan 8.270 nan 0.000 0.433 88 H N -0.597 118.483 119.070 0.017 0.000 2.423 88 H HA -0.010 4.545 4.556 -0.003 0.000 0.297 88 H C 1.976 177.315 175.328 0.018 0.000 1.075 88 H CA 0.803 56.864 56.048 0.022 0.000 1.342 88 H CB 0.137 29.910 29.762 0.018 0.000 1.395 88 H HN 0.407 nan 8.280 nan 0.000 0.530 89 A N 0.788 123.672 122.820 0.107 0.000 2.015 89 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 89 A C 2.448 180.063 177.584 0.051 0.000 1.163 89 A CA 1.534 53.609 52.037 0.063 0.000 0.646 89 A CB -0.455 18.566 19.000 0.034 0.000 0.806 89 A HN 0.519 nan 8.150 nan 0.000 0.448 90 S N -2.349 113.381 115.700 0.049 0.000 2.406 90 S HA 0.353 4.821 4.470 -0.003 0.000 0.224 90 S C 1.632 176.269 174.600 0.060 0.000 1.030 90 S CA 1.300 59.527 58.200 0.045 0.000 0.958 90 S CB -0.230 62.987 63.200 0.030 0.000 0.811 90 S HN 1.822 nan 8.310 nan 0.000 0.489 91 G N 1.188 110.032 108.800 0.073 0.000 2.195 91 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.224 91 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.224 91 G C 0.297 175.250 174.900 0.089 0.000 0.990 91 G CA 0.198 45.345 45.100 0.077 0.000 0.639 91 G HN 1.237 nan 8.290 nan 0.000 0.514 92 T N -1.338 113.267 114.554 0.084 0.000 2.900 92 T HA 0.455 4.803 4.350 -0.003 0.000 0.307 92 T C 0.053 174.840 174.700 0.145 0.000 1.065 92 T CA 0.421 62.575 62.100 0.089 0.000 1.105 92 T CB 1.679 70.576 68.868 0.049 0.000 0.979 92 T HN 0.724 nan 8.240 nan 0.000 0.544 93 H N 1.551 120.643 119.070 0.037 0.000 2.519 93 H HA 0.494 5.051 4.556 0.002 0.000 0.316 93 H C -0.695 174.653 175.328 0.033 0.000 1.065 93 H CA -0.880 55.192 56.048 0.041 0.000 1.264 93 H CB 0.431 30.213 29.762 0.033 0.000 1.413 93 H HN 0.551 nan 8.280 nan 0.000 0.465 94 V N 8.106 127.859 119.914 -0.268 0.000 2.508 94 V HA -0.017 4.101 4.120 -0.003 0.000 0.281 94 V C 1.280 177.067 176.094 -0.512 0.000 1.041 94 V CA 0.184 62.313 62.300 -0.286 0.000 1.016 94 V CB 0.624 32.369 31.823 -0.131 0.000 0.984 94 V HN 0.856 nan 8.190 nan 0.000 0.478 95 L N 3.407 124.440 121.223 -0.316 0.000 2.316 95 L HA 0.261 4.599 4.340 -0.003 0.000 0.207 95 L C 0.508 177.313 176.870 -0.109 0.000 1.070 95 L CA 0.796 55.498 54.840 -0.230 0.000 0.820 95 L CB 0.329 42.318 42.059 -0.116 0.000 0.992 95 L HN 0.585 nan 8.230 nan 0.000 0.466 96 C N -0.907 118.347 119.300 -0.078 0.000 3.006 96 C HA 0.507 4.964 4.460 -0.003 0.000 0.359 96 C C -0.211 174.765 174.990 -0.024 0.000 1.103 96 C CA -0.690 58.309 59.018 -0.032 0.000 1.286 96 C CB 1.938 29.666 27.740 -0.019 0.000 1.694 96 C HN 0.156 nan 8.230 nan 0.000 0.511 97 T N 2.322 116.881 114.554 0.008 0.000 2.861 97 T HA 0.727 5.075 4.350 -0.003 0.000 0.287 97 T C -0.579 174.155 174.700 0.057 0.000 1.003 97 T CA -0.262 61.845 62.100 0.011 0.000 0.977 97 T CB 1.841 70.745 68.868 0.060 0.000 0.996 97 T HN 0.680 nan 8.240 nan 0.000 0.448 98 T N 3.278 117.829 114.554 -0.004 0.000 2.881 98 T HA 0.468 4.816 4.350 -0.003 0.000 0.290 98 T C -1.015 173.668 174.700 -0.028 0.000 1.000 98 T CA -0.719 61.412 62.100 0.052 0.000 0.978 98 T CB 0.830 69.706 68.868 0.014 0.000 0.997 98 T HN 0.551 nan 8.240 nan 0.000 0.443 99 H N 2.575 121.647 119.070 0.003 0.000 2.538 99 H HA 0.658 5.211 4.556 -0.004 0.000 0.353 99 H C -0.304 174.984 175.328 -0.068 0.000 1.109 99 H CA -0.775 55.261 56.048 -0.021 0.000 1.192 99 H CB 2.231 31.989 29.762 -0.005 0.000 1.555 99 H HN 0.590 nan 8.280 nan 0.000 0.518 100 I N -1.254 119.309 120.570 -0.012 0.000 2.934 100 I HA 0.402 4.570 4.170 -0.003 0.000 0.306 100 I C -0.789 175.206 176.117 -0.204 0.000 1.110 100 I CA -1.167 60.095 61.300 -0.063 0.000 1.019 100 I CB 2.318 40.301 38.000 -0.028 0.000 1.227 100 I HN 0.445 nan 8.210 nan 0.000 0.434 101 H N 3.643 122.651 119.070 -0.103 0.000 2.742 101 H HA 0.361 4.916 4.556 -0.003 0.000 0.302 101 H C 0.472 175.709 175.328 -0.152 0.000 1.069 101 H CA -0.061 55.882 56.048 -0.176 0.000 1.446 101 H CB 1.496 31.135 29.762 -0.204 0.000 1.462 101 H HN 0.617 nan 8.280 nan 0.000 0.499 102 M N 1.560 121.114 119.600 -0.076 0.000 2.435 102 M HA 0.095 4.573 4.480 -0.003 0.000 0.265 102 M C -0.225 176.040 176.300 -0.058 0.000 1.104 102 M CA 0.731 55.989 55.300 -0.071 0.000 1.140 102 M CB 0.197 32.740 32.600 -0.096 0.000 1.372 102 M HN 0.702 nan 8.290 nan 0.000 0.456 103 D N -2.577 117.778 120.400 -0.074 0.000 3.010 103 D HA 0.225 4.863 4.640 -0.003 0.000 0.353 103 D C 0.420 176.595 176.300 -0.208 0.000 1.415 103 D CA 0.018 53.957 54.000 -0.103 0.000 0.864 103 D CB 0.274 41.053 40.800 -0.035 0.000 1.445 103 D HN -0.106 nan 8.370 nan 0.000 0.516 104 E N -1.009 118.995 120.200 -0.328 0.000 2.204 104 E HA -0.119 4.229 4.350 -0.003 0.000 0.194 104 E C 1.380 177.700 176.600 -0.467 0.000 0.989 104 E CA 1.617 57.734 56.400 -0.472 0.000 0.824 104 E CB -1.054 28.331 29.700 -0.525 0.000 0.756 104 E HN 0.579 nan 8.360 nan 0.000 0.477 105 H N -1.066 117.966 119.070 -0.064 0.000 2.648 105 H HA 0.243 4.796 4.556 -0.004 0.000 0.265 105 H C -0.040 175.288 175.328 -0.000 0.000 0.961 105 H CA 0.093 56.143 56.048 0.003 0.000 1.185 105 H CB 0.674 30.442 29.762 0.010 0.000 1.449 105 H HN 0.194 nan 8.280 nan 0.000 0.523 106 N N 0.653 119.348 118.700 -0.008 0.000 2.225 106 N HA 0.249 4.987 4.740 -0.003 0.000 0.298 106 N C -1.082 174.273 175.510 -0.258 0.000 1.076 106 N CA -0.262 52.727 53.050 -0.102 0.000 0.792 106 N CB 2.586 41.033 38.487 -0.066 0.000 1.498 106 N HN 0.006 nan 8.380 nan 0.000 0.474 107 C N 1.259 120.285 119.300 -0.456 0.000 2.456 107 C HA 0.589 5.047 4.460 -0.003 0.000 0.325 107 C C 0.188 174.881 174.990 -0.495 0.000 1.217 107 C CA -0.784 57.888 59.018 -0.577 0.000 1.687 107 C CB 1.042 28.242 27.740 -0.900 0.000 2.270 107 C HN 0.623 nan 8.230 nan 0.000 0.499 108 L N 2.842 123.889 121.223 -0.293 0.000 2.322 108 L HA 0.636 4.974 4.340 -0.003 0.000 0.281 108 L C -0.268 176.524 176.870 -0.130 0.000 1.014 108 L CA 0.121 54.856 54.840 -0.174 0.000 0.815 108 L CB 1.124 43.102 42.059 -0.136 0.000 1.247 108 L HN 0.848 nan 8.230 nan 0.000 0.421 109 E N 2.662 122.818 120.200 -0.073 0.000 2.266 109 E HA 0.474 4.821 4.350 -0.003 0.000 0.268 109 E C -1.433 175.110 176.600 -0.095 0.000 0.879 109 E CA -0.683 55.617 56.400 -0.166 0.000 0.762 109 E CB 1.932 31.502 29.700 -0.217 0.000 1.199 109 E HN 0.616 nan 8.360 nan 0.000 0.422 110 T N 1.955 116.441 114.554 -0.113 0.000 2.792 110 T HA 0.588 4.936 4.350 -0.003 0.000 0.280 110 T C -0.172 174.485 174.700 -0.073 0.000 0.990 110 T CA -0.742 61.322 62.100 -0.060 0.000 0.960 110 T CB 0.407 69.253 68.868 -0.035 0.000 0.939 110 T HN 0.373 nan 8.240 nan 0.000 0.439 111 I N 4.067 124.606 120.570 -0.051 0.000 2.382 111 I HA 0.426 4.594 4.170 -0.003 0.000 0.286 111 I C -0.359 175.735 176.117 -0.038 0.000 1.002 111 I CA -1.051 60.218 61.300 -0.051 0.000 1.135 111 I CB 1.579 39.547 38.000 -0.052 0.000 1.288 111 I HN 0.570 nan 8.210 nan 0.000 0.448 112 I N 7.770 128.316 120.570 -0.040 0.000 2.321 112 I HA 0.443 4.611 4.170 -0.003 0.000 0.291 112 I C -0.394 175.691 176.117 -0.053 0.000 0.998 112 I CA -0.570 60.708 61.300 -0.036 0.000 1.227 112 I CB 1.119 39.102 38.000 -0.029 0.000 1.368 112 I HN 0.453 nan 8.210 nan 0.000 0.466 113 L N 3.707 124.905 121.223 -0.042 0.000 2.403 113 L HA 0.683 5.021 4.340 -0.003 0.000 0.253 113 L C -1.073 175.790 176.870 -0.012 0.000 1.045 113 L CA -0.790 54.023 54.840 -0.046 0.000 0.845 113 L CB 1.828 43.866 42.059 -0.035 0.000 1.447 113 L HN 0.418 nan 8.230 nan 0.000 0.411 114 Q N -0.182 119.628 119.800 0.016 0.000 2.333 114 Q HA 0.821 5.159 4.340 -0.003 0.000 0.267 114 Q C -0.655 175.382 176.000 0.062 0.000 1.012 114 Q CA -0.431 55.402 55.803 0.051 0.000 0.824 114 Q CB 2.356 31.156 28.738 0.103 0.000 1.290 114 Q HN 1.085 nan 8.270 nan 0.000 0.449 115 G N 1.536 110.361 108.800 0.042 0.000 2.441 115 G HA2 0.191 4.149 3.960 -0.003 0.000 0.294 115 G HA3 0.191 4.149 3.960 -0.003 0.000 0.294 115 G C -1.552 173.364 174.900 0.027 0.000 1.393 115 G CA -0.917 44.211 45.100 0.047 0.000 0.796 115 G HN 0.691 nan 8.290 nan 0.000 0.494 116 N N -1.007 117.719 118.700 0.043 0.000 2.379 116 N HA 0.364 5.102 4.740 -0.003 0.000 0.260 116 N C 1.262 176.743 175.510 -0.049 0.000 1.254 116 N CA 0.333 53.397 53.050 0.023 0.000 0.958 116 N CB 0.937 39.493 38.487 0.114 0.000 1.208 116 N HN 0.272 nan 8.380 nan 0.000 0.532 117 S N -1.023 114.555 115.700 -0.202 0.000 2.419 117 S HA -0.034 4.434 4.470 -0.003 0.000 0.233 117 S C 1.216 175.590 174.600 -0.378 0.000 1.016 117 S CA 0.880 58.870 58.200 -0.349 0.000 0.974 117 S CB -0.704 62.166 63.200 -0.549 0.000 0.786 117 S HN 0.517 nan 8.310 nan 0.000 0.492 118 F N 1.774 121.723 119.950 -0.001 0.000 2.187 118 F HA 0.077 4.601 4.527 -0.006 0.000 0.295 118 F C 2.406 178.206 175.800 -0.002 0.000 1.091 118 F CA 0.520 58.518 58.000 -0.003 0.000 1.308 118 F CB -0.679 38.319 39.000 -0.002 0.000 1.030 118 F HN 0.163 nan 8.300 nan 0.000 0.487 119 E N 0.677 120.974 120.200 0.162 0.000 2.051 119 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 119 E C 2.275 178.903 176.600 0.046 0.000 0.991 119 E CA 1.436 57.894 56.400 0.096 0.000 0.799 119 E CB -0.316 29.438 29.700 0.089 0.000 0.748 119 E HN 0.394 nan 8.360 nan 0.000 0.449 120 I N 1.550 122.130 120.570 0.016 0.000 2.252 120 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 120 I C 2.870 178.975 176.117 -0.020 0.000 1.102 120 I CA 1.381 62.675 61.300 -0.009 0.000 1.385 120 I CB -0.260 37.721 38.000 -0.031 0.000 1.064 120 I HN 0.174 nan 8.210 nan 0.000 0.414 121 Q N 1.004 120.787 119.800 -0.028 0.000 2.123 121 Q HA -0.216 4.122 4.340 -0.003 0.000 0.199 121 Q C 2.321 178.317 176.000 -0.006 0.000 0.966 121 Q CA 0.975 56.760 55.803 -0.030 0.000 0.845 121 Q CB -0.449 28.259 28.738 -0.050 0.000 0.907 121 Q HN 0.362 nan 8.270 nan 0.000 0.439 122 R N 0.404 120.916 120.500 0.021 0.000 2.096 122 R HA -0.196 4.142 4.340 -0.003 0.000 0.240 122 R C 2.333 178.635 176.300 0.004 0.000 1.139 122 R CA 1.627 57.740 56.100 0.023 0.000 0.952 122 R CB -0.380 29.947 30.300 0.046 0.000 0.854 122 R HN 0.414 nan 8.270 nan 0.000 0.436 123 L N 1.376 122.600 121.223 0.001 0.000 1.989 123 L HA -0.253 4.085 4.340 -0.003 0.000 0.211 123 L C 2.603 179.457 176.870 -0.025 0.000 1.071 123 L CA 2.179 57.012 54.840 -0.011 0.000 0.749 123 L CB -0.692 41.360 42.059 -0.011 0.000 0.890 123 L HN 0.320 nan 8.230 nan 0.000 0.431 124 Q N -0.814 118.967 119.800 -0.031 0.000 2.124 124 Q HA -0.217 4.121 4.340 -0.003 0.000 0.202 124 Q C 2.209 178.180 176.000 -0.047 0.000 0.977 124 Q CA 2.106 57.881 55.803 -0.045 0.000 0.850 124 Q CB -0.211 28.494 28.738 -0.055 0.000 0.901 124 Q HN 0.642 nan 8.270 nan 0.000 0.429 125 L N 0.261 121.463 121.223 -0.036 0.000 2.072 125 L HA -0.123 4.215 4.340 -0.003 0.000 0.205 125 L C 2.357 179.210 176.870 -0.027 0.000 1.079 125 L CA 1.278 56.098 54.840 -0.033 0.000 0.752 125 L CB -0.293 41.752 42.059 -0.022 0.000 0.906 125 L HN 0.242 nan 8.230 nan 0.000 0.436 126 E N 0.085 120.272 120.200 -0.021 0.000 2.152 126 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 126 E C 2.264 178.848 176.600 -0.027 0.000 0.983 126 E CA 0.974 57.362 56.400 -0.020 0.000 0.818 126 E CB 0.030 29.721 29.700 -0.015 0.000 0.758 126 E HN 0.474 nan 8.360 nan 0.000 0.467 127 I N 0.887 121.436 120.570 -0.034 0.000 2.286 127 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 127 I C 2.537 178.635 176.117 -0.032 0.000 1.104 127 I CA 0.961 62.237 61.300 -0.040 0.000 1.397 127 I CB -0.370 37.602 38.000 -0.047 0.000 1.072 127 I HN 0.123 nan 8.210 nan 0.000 0.417 128 G N 0.328 109.105 108.800 -0.037 0.000 2.505 128 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.220 128 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.220 128 G C 1.626 176.512 174.900 -0.023 0.000 1.145 128 G CA 0.886 45.962 45.100 -0.040 0.000 0.761 128 G HN 0.519 nan 8.290 nan 0.000 0.571 129 G N -0.215 108.572 108.800 -0.021 0.000 2.848 129 G HA2 0.286 4.244 3.960 -0.003 0.000 0.208 129 G HA3 0.286 4.244 3.960 -0.003 0.000 0.208 129 G C 0.572 175.468 174.900 -0.006 0.000 1.152 129 G CA -0.445 44.647 45.100 -0.012 0.000 0.789 129 G HN 0.386 nan 8.290 nan 0.000 0.531 130 L N 0.573 121.792 121.223 -0.006 0.000 2.397 130 L HA 0.271 4.609 4.340 -0.003 0.000 0.271 130 L C 1.123 178.001 176.870 0.014 0.000 1.148 130 L CA -0.822 54.016 54.840 -0.003 0.000 0.825 130 L CB 0.948 42.997 42.059 -0.017 0.000 1.117 130 L HN 0.108 nan 8.230 nan 0.000 0.456 131 R N 1.970 122.480 120.500 0.016 0.000 2.522 131 R HA 0.218 4.556 4.340 -0.003 0.000 0.284 131 R C 0.906 177.233 176.300 0.045 0.000 1.032 131 R CA 1.056 57.173 56.100 0.029 0.000 1.049 131 R CB 0.268 30.582 30.300 0.025 0.000 0.956 131 R HN 0.903 nan 8.270 nan 0.000 0.422 132 G N 2.502 111.342 108.800 0.067 0.000 2.279 132 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.223 132 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.223 132 G C -0.201 174.785 174.900 0.143 0.000 1.015 132 G CA -0.010 45.153 45.100 0.105 0.000 0.621 132 G HN 0.553 nan 8.290 nan 0.000 0.506 133 V N 1.811 121.790 119.914 0.108 0.000 2.455 133 V HA 0.366 4.484 4.120 -0.003 0.000 0.273 133 V C 1.292 177.461 176.094 0.125 0.000 1.045 133 V CA 0.868 63.248 62.300 0.134 0.000 0.976 133 V CB 1.376 33.245 31.823 0.076 0.000 0.993 133 V HN 0.412 nan 8.190 nan 0.000 0.475 134 K N 4.000 124.500 120.400 0.166 0.000 2.352 134 K HA 0.283 4.601 4.320 -0.003 0.000 0.194 134 K C -0.166 176.570 176.600 0.226 0.000 1.038 134 K CA 0.486 56.867 56.287 0.157 0.000 1.023 134 K CB 0.585 33.167 32.500 0.138 0.000 0.840 134 K HN 0.554 nan 8.250 nan 0.000 0.519 135 F N 0.255 120.228 119.950 0.039 0.000 2.639 135 F HA 0.408 4.933 4.527 -0.004 0.000 0.326 135 F C -2.115 173.701 175.800 0.026 0.000 1.150 135 F CA -0.815 57.199 58.000 0.024 0.000 1.057 135 F CB 1.446 40.456 39.000 0.015 0.000 1.300 135 F HN -0.215 nan 8.300 nan 0.000 0.486 136 A N 5.542 128.155 122.820 -0.345 0.000 2.457 136 A HA 0.677 4.995 4.320 -0.003 0.000 0.283 136 A C -1.616 175.726 177.584 -0.403 0.000 1.166 136 A CA -0.661 51.232 52.037 -0.240 0.000 0.740 136 A CB 1.154 20.088 19.000 -0.109 0.000 1.181 136 A HN 0.556 nan 8.150 nan 0.000 0.446 137 K N 2.205 122.394 120.400 -0.351 0.000 2.376 137 K HA 0.683 5.001 4.320 -0.003 0.000 0.257 137 K C -1.452 175.109 176.600 -0.065 0.000 0.939 137 K CA -0.476 55.661 56.287 -0.251 0.000 0.809 137 K CB 1.308 33.651 32.500 -0.262 0.000 1.121 137 K HN 0.577 nan 8.250 nan 0.000 0.425 138 L N 2.938 124.122 121.223 -0.066 0.000 2.325 138 L HA 0.577 4.915 4.340 -0.003 0.000 0.279 138 L C -0.894 175.964 176.870 -0.020 0.000 1.054 138 L CA 0.340 55.159 54.840 -0.035 0.000 0.804 138 L CB 1.855 43.886 42.059 -0.046 0.000 1.200 138 L HN 0.739 nan 8.230 nan 0.000 0.436 139 T N 4.069 118.617 114.554 -0.009 0.000 2.812 139 T HA 0.680 5.028 4.350 -0.003 0.000 0.282 139 T C -0.327 174.365 174.700 -0.014 0.000 0.990 139 T CA -0.611 61.485 62.100 -0.007 0.000 0.960 139 T CB 1.265 70.136 68.868 0.004 0.000 0.948 139 T HN 0.688 nan 8.240 nan 0.000 0.438 140 K N 1.202 121.590 120.400 -0.020 0.000 2.182 140 K HA 0.939 5.257 4.320 -0.003 0.000 0.262 140 K C -0.228 176.362 176.600 -0.017 0.000 0.957 140 K CA -0.705 55.569 56.287 -0.022 0.000 0.842 140 K CB 1.464 33.943 32.500 -0.034 0.000 1.099 140 K HN 0.924 nan 8.250 nan 0.000 0.438 141 A N 0.000 122.812 122.820 -0.013 0.000 2.254 141 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 141 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 141 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486