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 2w8m_1_A DATA FIRST_RESID 19 DATA SEQUENCE ILPTVGLGRE YLVLGKLLIS LSKWRAKGLI DFDVYLXXXX XXXXXXXXXY DATA SEQUENCE EYYKGLEDKY DLTLYIRAKD SYYPLLWIDI TGSSWTEEQX XXXXGESIYA DATA SEQUENCE ILSVKVETAK KYDVLGRVFF IHYNDTEDKL KCISALQILN LERQNKIKKD DATA SEQUENCE KXXXXXXSEY YLIPTSYWKN LTELRIALRG FYQSFKEYL 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.137 176.117 0.033 0.000 1.063 19 I CA 0.000 61.321 61.300 0.035 0.000 1.566 19 I CB 0.000 38.026 38.000 0.043 0.000 1.214 20 L N 7.338 128.580 121.223 0.032 0.000 2.350 20 L HA 0.552 4.891 4.340 -0.001 0.000 0.275 20 L C -1.822 175.071 176.870 0.038 0.000 1.099 20 L CA -1.579 53.278 54.840 0.028 0.000 0.808 20 L CB 0.498 42.570 42.059 0.022 0.000 1.149 20 L HN 0.407 nan 8.230 nan 0.000 0.442 21 P HA 0.172 nan 4.420 nan 0.000 0.268 21 P C -0.687 176.636 177.300 0.039 0.000 1.205 21 P CA -0.234 62.892 63.100 0.043 0.000 0.771 21 P CB 0.762 32.480 31.700 0.030 0.000 0.858 22 T N -2.314 112.270 114.554 0.050 0.000 2.883 22 T HA 0.291 4.640 4.350 -0.001 0.000 0.296 22 T C 0.825 175.552 174.700 0.045 0.000 1.117 22 T CA -0.769 61.354 62.100 0.039 0.000 1.006 22 T CB 0.854 69.743 68.868 0.034 0.000 1.191 22 T HN -0.062 nan 8.240 nan 0.000 0.508 23 V N 1.538 121.471 119.914 0.032 0.000 2.407 23 V HA 0.029 4.149 4.120 -0.001 0.000 0.248 23 V C 2.793 178.915 176.094 0.045 0.000 1.055 23 V CA 2.447 64.768 62.300 0.035 0.000 1.049 23 V CB -1.330 30.503 31.823 0.017 0.000 0.662 23 V HN 1.102 nan 8.190 nan 0.000 0.455 24 G N -0.114 108.710 108.800 0.039 0.000 2.421 24 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 24 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 24 G C 1.563 176.491 174.900 0.045 0.000 1.171 24 G CA 1.073 46.200 45.100 0.045 0.000 0.775 24 G HN 0.433 nan 8.290 nan 0.000 0.543 25 L N 1.613 122.864 121.223 0.047 0.000 2.046 25 L HA 0.163 4.502 4.340 -0.001 0.000 0.208 25 L C 2.805 179.740 176.870 0.110 0.000 1.077 25 L CA 2.250 57.114 54.840 0.039 0.000 0.747 25 L CB -0.981 41.131 42.059 0.089 0.000 0.896 25 L HN 0.174 nan 8.230 nan 0.000 0.432 26 G N -0.860 108.027 108.800 0.146 0.000 2.418 26 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 26 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 26 G C 1.684 176.665 174.900 0.135 0.000 1.158 26 G CA 0.436 45.638 45.100 0.171 0.000 0.771 26 G HN 0.270 nan 8.290 nan 0.000 0.545 27 R N 0.535 121.092 120.500 0.096 0.000 2.096 27 R HA -0.028 4.311 4.340 -0.001 0.000 0.235 27 R C 2.405 178.755 176.300 0.083 0.000 1.127 27 R CA 1.204 57.362 56.100 0.097 0.000 0.968 27 R CB -0.451 29.912 30.300 0.106 0.000 0.861 27 R HN 0.545 nan 8.270 nan 0.000 0.440 28 E N -0.440 119.782 120.200 0.036 0.000 2.047 28 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 28 E C 1.873 178.437 176.600 -0.060 0.000 0.987 28 E CA 1.167 57.546 56.400 -0.036 0.000 0.799 28 E CB -0.196 29.423 29.700 -0.136 0.000 0.752 28 E HN 0.405 nan 8.360 nan 0.000 0.449 29 Y N 0.800 121.115 120.300 0.025 0.000 2.274 29 Y HA -0.202 4.347 4.550 -0.001 0.000 0.290 29 Y C 2.340 178.225 175.900 -0.025 0.000 1.145 29 Y CA 0.630 58.730 58.100 0.000 0.000 1.203 29 Y CB -0.047 38.410 38.460 -0.004 0.000 0.984 29 Y HN 0.092 nan 8.280 nan 0.000 0.533 30 L N -0.780 120.513 121.223 0.116 0.000 2.046 30 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 30 L C 2.100 178.941 176.870 -0.050 0.000 1.077 30 L CA 1.111 55.949 54.840 -0.003 0.000 0.747 30 L CB -0.380 41.662 42.059 -0.027 0.000 0.896 30 L HN 0.039 nan 8.230 nan 0.000 0.432 31 V N -0.233 119.686 119.914 0.009 0.000 2.307 31 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 31 V C 2.395 178.486 176.094 -0.004 0.000 1.045 31 V CA 1.669 63.981 62.300 0.020 0.000 1.024 31 V CB -0.533 31.338 31.823 0.080 0.000 0.651 31 V HN 0.446 nan 8.190 nan 0.000 0.449 32 L N 1.473 122.703 121.223 0.010 0.000 2.012 32 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 32 L C 2.373 179.232 176.870 -0.018 0.000 1.073 32 L CA 2.528 57.371 54.840 0.006 0.000 0.748 32 L CB -1.429 40.656 42.059 0.044 0.000 0.891 32 L HN 0.280 nan 8.230 nan 0.000 0.431 33 G N -0.654 108.142 108.800 -0.007 0.000 2.446 33 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 33 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 33 G C 1.633 176.476 174.900 -0.096 0.000 1.168 33 G CA 0.778 45.850 45.100 -0.046 0.000 0.771 33 G HN 0.317 nan 8.290 nan 0.000 0.551 34 K N -0.136 120.196 120.400 -0.113 0.000 2.147 34 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 34 K C 2.397 178.904 176.600 -0.154 0.000 1.049 34 K CA 0.618 56.823 56.287 -0.137 0.000 0.936 34 K CB -0.537 31.876 32.500 -0.146 0.000 0.722 34 K HN 0.352 nan 8.250 nan 0.000 0.446 35 L N 1.383 122.522 121.223 -0.138 0.000 2.027 35 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 35 L C 2.098 178.807 176.870 -0.268 0.000 1.074 35 L CA 1.369 56.093 54.840 -0.193 0.000 0.745 35 L CB -0.506 41.478 42.059 -0.125 0.000 0.898 35 L HN 0.047 nan 8.230 nan 0.000 0.433 36 L N -1.005 120.103 121.223 -0.192 0.000 2.046 36 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 36 L C 2.535 179.262 176.870 -0.240 0.000 1.077 36 L CA 1.535 56.258 54.840 -0.195 0.000 0.747 36 L CB -0.563 41.423 42.059 -0.123 0.000 0.896 36 L HN 0.290 nan 8.230 nan 0.000 0.432 37 I N -0.802 119.636 120.570 -0.220 0.000 2.179 37 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 37 I C 2.681 178.600 176.117 -0.329 0.000 1.088 37 I CA 1.182 62.350 61.300 -0.219 0.000 1.357 37 I CB -0.274 37.628 38.000 -0.164 0.000 1.051 37 I HN 0.167 nan 8.210 nan 0.000 0.409 38 S N 0.959 116.388 115.700 -0.451 0.000 2.353 38 S HA -0.164 4.306 4.470 -0.001 0.000 0.222 38 S C 2.020 175.839 174.600 -1.301 0.000 1.035 38 S CA 1.380 59.097 58.200 -0.804 0.000 1.025 38 S CB -0.476 62.219 63.200 -0.841 0.000 0.902 38 S HN 0.307 nan 8.310 nan 0.000 0.440 39 L N 1.204 121.784 121.223 -1.073 0.000 2.013 39 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 39 L C 2.596 179.217 176.870 -0.415 0.000 1.073 39 L CA 1.238 55.617 54.840 -0.768 0.000 0.753 39 L CB -0.701 41.089 42.059 -0.450 0.000 0.890 39 L HN 0.280 nan 8.230 nan 0.000 0.432 40 S N -0.388 115.109 115.700 -0.338 0.000 2.368 40 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 40 S C 1.915 176.419 174.600 -0.161 0.000 1.030 40 S CA 1.306 59.380 58.200 -0.210 0.000 0.999 40 S CB -0.145 62.950 63.200 -0.175 0.000 0.844 40 S HN 0.369 nan 8.310 nan 0.000 0.459 41 K N 0.006 120.287 120.400 -0.198 0.000 2.097 41 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 41 K C 1.888 178.522 176.600 0.058 0.000 1.050 41 K CA 1.074 57.311 56.287 -0.084 0.000 0.938 41 K CB -0.124 32.324 32.500 -0.088 0.000 0.718 41 K HN 0.374 nan 8.250 nan 0.000 0.442 42 W N 1.317 122.553 121.300 -0.107 0.000 2.358 42 W HA -0.085 4.575 4.660 -0.001 0.000 0.303 42 W C 2.283 178.712 176.519 -0.151 0.000 1.208 42 W CA 0.598 57.867 57.345 -0.126 0.000 1.274 42 W CB -0.933 28.436 29.460 -0.152 0.000 1.138 42 W HN 0.073 nan 8.180 nan 0.000 0.515 43 R N 0.916 121.445 120.500 0.049 0.000 2.081 43 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 43 R C 2.283 178.557 176.300 -0.042 0.000 1.131 43 R CA 2.218 58.282 56.100 -0.060 0.000 0.960 43 R CB -1.036 29.193 30.300 -0.117 0.000 0.856 43 R HN -0.015 nan 8.270 nan 0.000 0.436 44 A N 0.390 123.192 122.820 -0.029 0.000 1.930 44 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 44 A C 1.811 179.390 177.584 -0.008 0.000 1.175 44 A CA 1.500 53.523 52.037 -0.024 0.000 0.627 44 A CB -0.281 18.701 19.000 -0.029 0.000 0.815 44 A HN 0.350 nan 8.150 nan 0.000 0.443 45 K N -1.420 118.987 120.400 0.012 0.000 2.486 45 K HA 0.192 4.512 4.320 -0.001 0.000 0.194 45 K C 1.018 177.618 176.600 0.000 0.000 1.033 45 K CA 0.486 56.782 56.287 0.015 0.000 1.004 45 K CB -0.053 32.471 32.500 0.040 0.000 0.798 45 K HN 0.664 nan 8.250 nan 0.000 0.495 46 G N 1.134 109.927 108.800 -0.011 0.000 2.143 46 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.249 46 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.249 46 G C 0.677 175.550 174.900 -0.044 0.000 0.981 46 G CA 0.112 45.196 45.100 -0.027 0.000 0.665 46 G HN 0.207 nan 8.290 nan 0.000 0.528 47 L N -0.590 120.605 121.223 -0.047 0.000 2.109 47 L HA 0.176 4.516 4.340 -0.001 0.000 0.207 47 L C 1.233 178.016 176.870 -0.145 0.000 1.086 47 L CA 0.832 55.609 54.840 -0.104 0.000 0.760 47 L CB -0.333 41.634 42.059 -0.152 0.000 0.910 47 L HN 0.200 nan 8.230 nan 0.000 0.437 48 I N 0.082 120.554 120.570 -0.162 0.000 2.404 48 I HA 0.143 4.312 4.170 -0.001 0.000 0.293 48 I C 0.028 175.955 176.117 -0.317 0.000 0.992 48 I CA -0.194 60.897 61.300 -0.349 0.000 1.149 48 I CB 1.505 39.176 38.000 -0.548 0.000 1.315 48 I HN 0.010 nan 8.210 nan 0.000 0.446 49 D N 5.080 125.328 120.400 -0.253 0.000 2.340 49 D HA 0.132 4.772 4.640 -0.001 0.000 0.217 49 D C -0.133 176.165 176.300 -0.003 0.000 1.081 49 D CA 0.578 54.544 54.000 -0.056 0.000 0.842 49 D CB 0.253 41.105 40.800 0.087 0.000 0.934 49 D HN 0.410 nan 8.370 nan 0.000 0.511 50 F N -0.894 118.957 119.950 -0.164 0.000 2.613 50 F HA 0.491 5.017 4.527 -0.001 0.000 0.314 50 F C -0.425 175.292 175.800 -0.139 0.000 1.075 50 F CA -1.454 56.427 58.000 -0.198 0.000 0.945 50 F CB 0.983 39.638 39.000 -0.575 0.000 1.310 50 F HN -0.417 nan 8.300 nan 0.000 0.467 51 D N 2.268 122.748 120.400 0.132 0.000 2.350 51 D HA 0.379 5.019 4.640 -0.001 0.000 0.249 51 D C -0.158 176.221 176.300 0.131 0.000 1.119 51 D CA 0.092 54.095 54.000 0.005 0.000 0.886 51 D CB 2.013 42.825 40.800 0.018 0.000 1.195 51 D HN 0.626 nan 8.370 nan 0.000 0.437 52 V N 0.556 120.424 119.914 -0.078 0.000 2.630 52 V HA 0.623 4.743 4.120 -0.001 0.000 0.305 52 V C -1.118 174.891 176.094 -0.143 0.000 1.046 52 V CA -0.668 61.674 62.300 0.069 0.000 0.934 52 V CB 1.193 33.044 31.823 0.046 0.000 1.003 52 V HN 0.364 nan 8.190 nan 0.000 0.451 53 Y N 3.070 123.479 120.300 0.181 0.000 2.425 53 Y HA 0.759 5.308 4.550 -0.001 0.000 0.344 53 Y C -0.213 175.780 175.900 0.154 0.000 0.969 53 Y CA -0.907 57.289 58.100 0.159 0.000 1.052 53 Y CB 1.980 40.574 38.460 0.224 0.000 1.215 53 Y HN 0.535 nan 8.280 nan 0.000 0.451 69 E N 5.837 125.644 120.200 -0.655 0.000 2.089 69 E HA 0.189 4.539 4.350 -0.001 0.000 0.284 69 E C -1.389 174.832 176.600 -0.631 0.000 1.023 69 E CA -0.690 55.484 56.400 -0.377 0.000 0.819 69 E CB 0.893 30.486 29.700 -0.178 0.000 1.076 69 E HN 0.454 nan 8.360 nan 0.000 0.396 70 Y N 1.654 121.892 120.300 -0.104 0.000 2.526 70 Y HA -0.061 4.488 4.550 -0.001 0.000 0.330 70 Y C 0.150 176.136 175.900 0.144 0.000 1.156 70 Y CA 0.376 58.522 58.100 0.077 0.000 1.419 70 Y CB 0.141 38.871 38.460 0.450 0.000 1.250 70 Y HN 0.545 nan 8.280 nan 0.000 0.540 71 Y N 0.588 121.040 120.300 0.253 0.000 3.589 71 Y HA -0.365 4.185 4.550 -0.001 0.000 0.218 71 Y C 1.641 177.577 175.900 0.059 0.000 1.234 71 Y CA 0.835 59.034 58.100 0.165 0.000 1.576 71 Y CB -1.211 37.373 38.460 0.206 0.000 1.487 71 Y HN 0.659 nan 8.280 nan 0.000 0.616 72 K N 0.665 121.129 120.400 0.106 0.000 2.147 72 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 72 K C 2.195 178.821 176.600 0.044 0.000 1.049 72 K CA 1.324 57.645 56.287 0.057 0.000 0.936 72 K CB -0.418 32.066 32.500 -0.027 0.000 0.722 72 K HN 0.562 nan 8.250 nan 0.000 0.446 73 G N 0.672 109.516 108.800 0.072 0.000 2.471 73 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.219 73 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.219 73 G C 1.239 175.967 174.900 -0.287 0.000 1.125 73 G CA 0.308 45.425 45.100 0.029 0.000 0.775 73 G HN 0.224 nan 8.290 nan 0.000 0.548 74 L N 0.079 121.045 121.223 -0.429 0.000 2.554 74 L HA 0.168 4.508 4.340 -0.001 0.000 0.226 74 L C 1.223 177.998 176.870 -0.160 0.000 1.137 74 L CA -0.157 54.380 54.840 -0.506 0.000 0.863 74 L CB -0.081 41.508 42.059 -0.784 0.000 0.985 74 L HN 0.261 nan 8.230 nan 0.000 0.451 75 E N 1.369 121.552 120.200 -0.028 0.000 2.417 75 E HA -0.120 4.229 4.350 -0.001 0.000 0.261 75 E C -0.145 176.454 176.600 -0.002 0.000 1.000 75 E CA 0.048 56.481 56.400 0.055 0.000 0.919 75 E CB 0.312 30.053 29.700 0.069 0.000 0.955 75 E HN 0.178 nan 8.360 nan 0.000 0.455 76 D N 3.195 123.611 120.400 0.027 0.000 3.076 76 D HA -0.188 4.451 4.640 -0.001 0.000 0.218 76 D C 0.382 176.626 176.300 -0.093 0.000 1.156 76 D CA 0.674 54.669 54.000 -0.009 0.000 0.921 76 D CB -0.429 40.365 40.800 -0.009 0.000 1.113 76 D HN 0.508 nan 8.370 nan 0.000 0.418 77 K N -0.813 119.476 120.400 -0.185 0.000 2.242 77 K HA 0.064 4.383 4.320 -0.001 0.000 0.200 77 K C 0.802 177.021 176.600 -0.635 0.000 1.050 77 K CA 0.833 56.840 56.287 -0.466 0.000 0.981 77 K CB 0.418 32.489 32.500 -0.716 0.000 0.795 77 K HN 0.333 nan 8.250 nan 0.000 0.477 78 Y N 0.140 120.422 120.300 -0.029 0.000 2.598 78 Y HA 0.169 4.719 4.550 -0.001 0.000 0.340 78 Y C 1.114 177.033 175.900 0.033 0.000 1.038 78 Y CA -1.030 57.071 58.100 0.002 0.000 1.100 78 Y CB 1.250 39.715 38.460 0.008 0.000 1.281 78 Y HN -0.182 nan 8.280 nan 0.000 0.488 79 D N 0.441 120.961 120.400 0.200 0.000 2.117 79 D HA -0.050 4.590 4.640 -0.001 0.000 0.198 79 D C -0.307 176.051 176.300 0.097 0.000 0.982 79 D CA 1.650 55.718 54.000 0.113 0.000 0.828 79 D CB 0.278 41.133 40.800 0.092 0.000 0.967 79 D HN 0.173 nan 8.370 nan 0.000 0.464 80 L N -0.221 121.062 121.223 0.100 0.000 2.431 80 L HA 0.343 4.682 4.340 -0.001 0.000 0.266 80 L C -1.132 175.738 176.870 0.001 0.000 0.978 80 L CA -0.269 54.601 54.840 0.050 0.000 0.822 80 L CB 2.497 44.565 42.059 0.015 0.000 1.310 80 L HN -0.315 nan 8.230 nan 0.000 0.409 81 T N 5.501 120.023 114.554 -0.053 0.000 2.792 81 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 81 T C -0.431 174.047 174.700 -0.371 0.000 0.990 81 T CA -0.342 61.550 62.100 -0.347 0.000 0.960 81 T CB 0.962 69.577 68.868 -0.422 0.000 0.939 81 T HN 0.404 nan 8.240 nan 0.000 0.439 82 L N 4.167 125.082 121.223 -0.513 0.000 2.255 82 L HA 0.465 4.805 4.340 -0.001 0.000 0.289 82 L C -0.721 175.920 176.870 -0.382 0.000 1.046 82 L CA -0.808 53.858 54.840 -0.289 0.000 0.816 82 L CB 0.213 42.154 42.059 -0.196 0.000 1.197 82 L HN 0.635 nan 8.230 nan 0.000 0.427 83 Y N 3.770 124.056 120.300 -0.022 0.000 2.432 83 Y HA 0.652 5.201 4.550 -0.001 0.000 0.322 83 Y C 0.480 176.554 175.900 0.290 0.000 1.246 83 Y CA -0.683 57.463 58.100 0.077 0.000 1.268 83 Y CB 1.705 40.263 38.460 0.164 0.000 1.276 83 Y HN 0.396 nan 8.280 nan 0.000 0.499 84 I N -1.430 119.432 120.570 0.487 0.000 2.828 84 I HA 0.636 4.805 4.170 -0.001 0.000 0.302 84 I C -0.959 175.352 176.117 0.324 0.000 1.101 84 I CA -1.445 60.157 61.300 0.503 0.000 1.031 84 I CB 2.233 40.526 38.000 0.487 0.000 1.231 84 I HN 0.372 nan 8.210 nan 0.000 0.427 85 R N 2.662 123.272 120.500 0.183 0.000 2.248 85 R HA 0.479 4.819 4.340 -0.001 0.000 0.328 85 R C 0.694 177.007 176.300 0.021 0.000 1.067 85 R CA 0.119 56.118 56.100 -0.168 0.000 0.924 85 R CB 1.636 31.797 30.300 -0.232 0.000 1.013 85 R HN 0.942 nan 8.270 nan 0.000 0.454 86 A N 3.995 126.815 122.820 -0.000 0.000 1.843 86 A HA -0.102 4.218 4.320 -0.001 0.000 0.213 86 A C 1.551 179.124 177.584 -0.017 0.000 1.202 86 A CA 1.407 53.480 52.037 0.059 0.000 0.607 86 A CB 0.140 19.218 19.000 0.129 0.000 0.847 86 A HN 0.736 nan 8.150 nan 0.000 0.445 87 K N -3.634 116.727 120.400 -0.064 0.000 2.848 87 K HA 0.069 4.389 4.320 -0.001 0.000 0.263 87 K C -0.622 175.917 176.600 -0.102 0.000 2.232 87 K CA 0.422 56.674 56.287 -0.058 0.000 1.223 87 K CB 0.052 32.538 32.500 -0.022 0.000 2.521 87 K HN 0.110 nan 8.250 nan 0.000 0.364 88 D N 1.005 121.361 120.400 -0.073 0.000 2.440 88 D HA 0.258 4.898 4.640 -0.001 0.000 0.216 88 D C -0.685 175.579 176.300 -0.060 0.000 1.150 88 D CA 0.082 54.039 54.000 -0.070 0.000 0.832 88 D CB 1.373 42.169 40.800 -0.007 0.000 0.992 88 D HN 0.035 nan 8.370 nan 0.000 0.502 89 S N -0.279 115.365 115.700 -0.093 0.000 2.638 89 S HA 0.570 5.040 4.470 -0.001 0.000 0.302 89 S C -0.858 173.660 174.600 -0.137 0.000 1.096 89 S CA -0.626 57.582 58.200 0.013 0.000 0.953 89 S CB 1.591 64.865 63.200 0.123 0.000 1.107 89 S HN -0.008 nan 8.310 nan 0.000 0.503 90 Y N 0.724 121.071 120.300 0.079 0.000 2.393 90 Y HA 0.530 5.080 4.550 -0.001 0.000 0.341 90 Y C -0.765 175.317 175.900 0.304 0.000 0.988 90 Y CA -0.767 57.399 58.100 0.110 0.000 1.078 90 Y CB 1.241 39.631 38.460 -0.117 0.000 1.203 90 Y HN 0.697 nan 8.280 nan 0.000 0.453 91 Y N 5.760 126.253 120.300 0.322 0.000 2.331 91 Y HA 0.532 5.082 4.550 -0.001 0.000 0.334 91 Y C -2.827 173.079 175.900 0.011 0.000 0.960 91 Y CA -3.220 54.954 58.100 0.123 0.000 1.130 91 Y CB 1.909 40.225 38.460 -0.239 0.000 1.164 91 Y HN 0.344 nan 8.280 nan 0.000 0.458 92 P HA 0.024 nan 4.420 nan 0.000 0.276 92 P C -0.055 176.392 177.300 -1.421 0.000 1.253 92 P CA 0.035 62.400 63.100 -1.226 0.000 0.766 92 P CB 1.936 32.942 31.700 -1.157 0.000 0.845 93 L N 4.907 125.533 121.223 -0.995 0.000 2.200 93 L HA 0.270 4.610 4.340 -0.001 0.000 0.200 93 L C 0.524 176.903 176.870 -0.819 0.000 1.072 93 L CA 1.495 55.951 54.840 -0.641 0.000 0.787 93 L CB -0.093 41.871 42.059 -0.159 0.000 0.957 93 L HN 0.276 nan 8.230 nan 0.000 0.459 94 L N -1.254 119.434 121.223 -0.891 0.000 2.371 94 L HA 0.343 4.682 4.340 -0.001 0.000 0.262 94 L C -1.417 174.903 176.870 -0.917 0.000 1.006 94 L CA -0.690 53.739 54.840 -0.685 0.000 0.818 94 L CB 2.029 43.954 42.059 -0.224 0.000 1.354 94 L HN -0.014 nan 8.230 nan 0.000 0.415 95 W N 2.882 123.940 121.300 -0.404 0.000 2.587 95 W HA 0.636 5.295 4.660 -0.001 0.000 0.324 95 W C -0.795 175.460 176.519 -0.439 0.000 1.040 95 W CA -0.519 56.544 57.345 -0.470 0.000 1.222 95 W CB 2.134 31.145 29.460 -0.748 0.000 1.381 95 W HN 0.205 nan 8.180 nan 0.000 0.483 96 I N 2.182 122.693 120.570 -0.097 0.000 2.498 96 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 96 I C -0.836 175.272 176.117 -0.015 0.000 1.032 96 I CA -0.559 60.694 61.300 -0.077 0.000 1.073 96 I CB 2.292 40.272 38.000 -0.033 0.000 1.251 96 I HN 0.167 nan 8.210 nan 0.000 0.426 97 D N 5.874 126.247 120.400 -0.045 0.000 2.308 97 D HA 0.434 5.074 4.640 -0.001 0.000 0.242 97 D C -0.627 175.796 176.300 0.204 0.000 1.059 97 D CA -0.326 53.744 54.000 0.116 0.000 0.830 97 D CB 1.437 42.329 40.800 0.153 0.000 1.161 97 D HN 0.125 nan 8.370 nan 0.000 0.494 98 I N 3.061 123.740 120.570 0.181 0.000 2.352 98 I HA 0.193 4.363 4.170 -0.001 0.000 0.290 98 I C 0.277 176.529 176.117 0.224 0.000 1.036 98 I CA -0.188 61.215 61.300 0.171 0.000 1.336 98 I CB 0.839 38.888 38.000 0.081 0.000 1.407 98 I HN 0.292 nan 8.210 nan 0.000 0.497 99 T N 6.156 120.869 114.554 0.264 0.000 2.801 99 T HA 0.420 4.770 4.350 -0.001 0.000 0.306 99 T C 1.078 175.918 174.700 0.233 0.000 1.020 99 T CA -0.553 61.716 62.100 0.282 0.000 0.948 99 T CB 1.599 70.673 68.868 0.344 0.000 0.962 99 T HN 0.821 nan 8.240 nan 0.000 0.465 100 G N 2.472 111.389 108.800 0.195 0.000 2.648 100 G HA2 0.076 4.035 3.960 -0.001 0.000 0.217 100 G HA3 0.076 4.035 3.960 -0.001 0.000 0.217 100 G C 0.509 175.520 174.900 0.185 0.000 1.386 100 G CA -0.186 45.012 45.100 0.164 0.000 0.920 100 G HN 0.601 nan 8.290 nan 0.000 0.540 101 S N 0.331 116.108 115.700 0.129 0.000 2.565 101 S HA 0.454 4.924 4.470 -0.001 0.000 0.276 101 S C 0.611 175.232 174.600 0.035 0.000 1.326 101 S CA -0.353 57.885 58.200 0.064 0.000 1.045 101 S CB 1.359 64.568 63.200 0.015 0.000 0.918 101 S HN 0.746 nan 8.310 nan 0.000 0.505 102 S N 2.197 117.798 115.700 -0.165 0.000 2.645 102 S HA 0.220 4.689 4.470 -0.001 0.000 0.266 102 S C 0.605 175.062 174.600 -0.237 0.000 1.258 102 S CA -0.715 57.166 58.200 -0.531 0.000 0.990 102 S CB 0.214 62.742 63.200 -1.120 0.000 0.967 102 S HN 0.904 nan 8.310 nan 0.000 0.556 103 W N 1.234 122.310 121.300 -0.374 0.000 2.436 103 W HA -0.036 4.624 4.660 -0.001 0.000 0.284 103 W C 2.262 178.656 176.519 -0.209 0.000 1.225 103 W CA 1.762 58.972 57.345 -0.226 0.000 1.271 103 W CB -0.609 28.746 29.460 -0.176 0.000 1.114 103 W HN 0.939 nan 8.180 nan 0.000 0.559 104 T N -1.464 113.036 114.554 -0.090 0.000 2.901 104 T HA -0.157 4.192 4.350 -0.001 0.000 0.252 104 T C 1.566 176.121 174.700 -0.241 0.000 1.035 104 T CA 1.144 63.145 62.100 -0.166 0.000 1.142 104 T CB -0.919 67.931 68.868 -0.030 0.000 0.869 104 T HN 0.465 nan 8.240 nan 0.000 0.442 105 E N 2.646 122.711 120.200 -0.224 0.000 2.333 105 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 105 E C 1.670 178.172 176.600 -0.165 0.000 1.007 105 E CA 1.158 57.453 56.400 -0.174 0.000 0.845 105 E CB -0.498 29.109 29.700 -0.154 0.000 0.766 105 E HN 0.868 nan 8.360 nan 0.000 0.507 106 E N 1.494 121.567 120.200 -0.211 0.000 2.365 106 E HA -0.041 4.309 4.350 -0.001 0.000 0.188 106 E C -0.328 176.130 176.600 -0.237 0.000 1.102 106 E CA -0.331 55.947 56.400 -0.204 0.000 0.927 106 E CB -0.109 29.461 29.700 -0.217 0.000 1.073 106 E HN 0.065 nan 8.360 nan 0.000 0.467 114 E N 0.488 120.679 120.200 -0.015 0.000 2.354 114 E HA 0.449 4.799 4.350 -0.001 0.000 0.269 114 E C 0.052 176.635 176.600 -0.030 0.000 1.036 114 E CA -0.118 56.269 56.400 -0.022 0.000 0.876 114 E CB 0.888 30.573 29.700 -0.025 0.000 1.009 114 E HN 0.352 nan 8.360 nan 0.000 0.416 115 S N 3.334 119.001 115.700 -0.054 0.000 2.531 115 S HA 0.246 4.715 4.470 -0.001 0.000 0.279 115 S C -0.422 174.106 174.600 -0.120 0.000 1.305 115 S CA -0.529 57.592 58.200 -0.132 0.000 1.058 115 S CB 0.134 63.219 63.200 -0.191 0.000 0.899 115 S HN 0.372 nan 8.310 nan 0.000 0.493 116 I N 4.936 125.414 120.570 -0.154 0.000 2.474 116 I HA 0.430 4.599 4.170 -0.001 0.000 0.294 116 I C -1.052 174.946 176.117 -0.199 0.000 1.005 116 I CA -0.386 60.885 61.300 -0.047 0.000 1.113 116 I CB 1.556 39.571 38.000 0.024 0.000 1.289 116 I HN 0.587 nan 8.210 nan 0.000 0.436 117 Y N 4.092 124.438 120.300 0.077 0.000 2.393 117 Y HA 0.737 5.286 4.550 -0.001 0.000 0.341 117 Y C 0.251 176.270 175.900 0.200 0.000 0.988 117 Y CA -1.002 57.170 58.100 0.119 0.000 1.078 117 Y CB 1.892 40.390 38.460 0.063 0.000 1.203 117 Y HN 0.589 nan 8.280 nan 0.000 0.453 118 A N 5.082 128.093 122.820 0.319 0.000 2.260 118 A HA 0.738 5.058 4.320 -0.001 0.000 0.308 118 A C -0.757 177.087 177.584 0.434 0.000 1.254 118 A CA -0.465 51.741 52.037 0.282 0.000 0.874 118 A CB -0.068 18.982 19.000 0.083 0.000 1.153 118 A HN 0.763 nan 8.150 nan 0.000 0.527 119 I N 3.172 123.979 120.570 0.396 0.000 2.436 119 I HA 0.213 4.382 4.170 -0.001 0.000 0.289 119 I C -0.444 175.759 176.117 0.144 0.000 1.010 119 I CA -0.578 60.846 61.300 0.207 0.000 1.098 119 I CB 1.830 39.730 38.000 -0.167 0.000 1.266 119 I HN 0.548 nan 8.210 nan 0.000 0.434 120 L N 4.913 126.142 121.223 0.010 0.000 2.584 120 L HA -0.021 4.319 4.340 -0.001 0.000 0.272 120 L C 1.698 178.530 176.870 -0.062 0.000 1.195 120 L CA 0.414 55.088 54.840 -0.277 0.000 0.920 120 L CB 0.891 42.829 42.059 -0.202 0.000 1.173 120 L HN 0.749 nan 8.230 nan 0.000 0.489 121 S N 2.678 118.318 115.700 -0.100 0.000 2.400 121 S HA -0.135 4.334 4.470 -0.001 0.000 0.232 121 S C 1.742 176.384 174.600 0.069 0.000 1.025 121 S CA 1.415 59.657 58.200 0.070 0.000 0.993 121 S CB 0.081 63.207 63.200 -0.124 0.000 0.808 121 S HN 0.505 nan 8.310 nan 0.000 0.478 122 V N 2.238 122.140 119.914 -0.021 0.000 2.392 122 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 122 V C 2.648 178.766 176.094 0.039 0.000 1.059 122 V CA 1.696 63.992 62.300 -0.007 0.000 1.051 122 V CB -0.559 31.233 31.823 -0.053 0.000 0.658 122 V HN 0.426 nan 8.190 nan 0.000 0.455 123 K N -0.029 120.429 120.400 0.097 0.000 2.097 123 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 123 K C 2.082 178.878 176.600 0.328 0.000 1.049 123 K CA 1.205 57.630 56.287 0.230 0.000 0.933 123 K CB -0.547 32.245 32.500 0.485 0.000 0.717 123 K HN 0.459 nan 8.250 nan 0.000 0.442 124 V N 1.451 121.525 119.914 0.265 0.000 2.407 124 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 124 V C 2.086 178.255 176.094 0.127 0.000 1.041 124 V CA 1.415 63.830 62.300 0.191 0.000 1.040 124 V CB -0.446 31.421 31.823 0.073 0.000 0.671 124 V HN 0.315 nan 8.190 nan 0.000 0.455 125 E N 0.314 120.585 120.200 0.118 0.000 2.118 125 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 125 E C 2.279 178.932 176.600 0.088 0.000 0.992 125 E CA 1.823 58.273 56.400 0.083 0.000 0.804 125 E CB -0.280 29.457 29.700 0.061 0.000 0.741 125 E HN 0.569 nan 8.360 nan 0.000 0.458 126 T N 0.769 115.382 114.554 0.098 0.000 2.746 126 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 126 T C 1.994 176.797 174.700 0.172 0.000 1.039 126 T CA 1.169 63.344 62.100 0.124 0.000 1.142 126 T CB -0.183 68.681 68.868 -0.007 0.000 0.866 126 T HN 0.254 nan 8.240 nan 0.000 0.444 127 A N 1.435 124.334 122.820 0.131 0.000 1.933 127 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 127 A C 2.228 179.835 177.584 0.039 0.000 1.175 127 A CA 1.717 53.774 52.037 0.032 0.000 0.628 127 A CB -0.467 18.516 19.000 -0.029 0.000 0.814 127 A HN 0.452 nan 8.150 nan 0.000 0.444 128 K N -0.057 120.375 120.400 0.053 0.000 2.025 128 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 128 K C 2.196 178.821 176.600 0.043 0.000 1.049 128 K CA 1.648 57.957 56.287 0.037 0.000 0.933 128 K CB -0.204 32.315 32.500 0.031 0.000 0.714 128 K HN 0.436 nan 8.250 nan 0.000 0.438 129 K N -0.259 120.177 120.400 0.060 0.000 2.032 129 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 129 K C 1.240 177.788 176.600 -0.087 0.000 1.048 129 K CA 1.639 57.916 56.287 -0.016 0.000 0.927 129 K CB -0.117 32.378 32.500 -0.009 0.000 0.712 129 K HN 0.196 nan 8.250 nan 0.000 0.441 130 Y N 1.015 121.308 120.300 -0.012 0.000 2.470 130 Y HA 0.060 4.610 4.550 -0.001 0.000 0.284 130 Y C -0.174 175.764 175.900 0.063 0.000 1.188 130 Y CA 0.128 58.244 58.100 0.026 0.000 1.269 130 Y CB 0.046 38.503 38.460 -0.005 0.000 1.094 130 Y HN 0.223 nan 8.280 nan 0.000 0.518 131 D N 0.203 120.677 120.400 0.122 0.000 2.737 131 D HA -0.167 4.473 4.640 -0.001 0.000 0.238 131 D C -0.421 175.927 176.300 0.081 0.000 1.157 131 D CA 0.527 54.584 54.000 0.094 0.000 0.694 131 D CB -1.018 39.846 40.800 0.106 0.000 1.021 131 D HN 0.173 nan 8.370 nan 0.000 0.420 132 V N 1.985 121.890 119.914 -0.014 0.000 3.047 132 V HA 0.133 4.252 4.120 -0.001 0.000 0.374 132 V C 1.829 177.808 176.094 -0.192 0.000 1.399 132 V CA -0.356 61.854 62.300 -0.150 0.000 1.251 132 V CB 0.453 32.065 31.823 -0.351 0.000 1.228 132 V HN 0.332 nan 8.190 nan 0.000 0.589 133 L N 0.644 121.800 121.223 -0.113 0.000 2.046 133 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 133 L C 2.421 179.167 176.870 -0.207 0.000 1.077 133 L CA 2.245 57.006 54.840 -0.132 0.000 0.747 133 L CB -0.400 41.617 42.059 -0.070 0.000 0.896 133 L HN 0.587 nan 8.230 nan 0.000 0.432 134 G N -0.679 108.037 108.800 -0.140 0.000 2.712 134 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.212 134 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.212 134 G C 1.570 176.309 174.900 -0.268 0.000 1.142 134 G CA -0.072 44.959 45.100 -0.115 0.000 0.789 134 G HN 0.318 nan 8.290 nan 0.000 0.535 135 R N -0.669 119.594 120.500 -0.394 0.000 2.397 135 R HA 0.251 4.590 4.340 -0.001 0.000 0.241 135 R C -0.428 175.757 176.300 -0.192 0.000 0.914 135 R CA -0.103 55.796 56.100 -0.334 0.000 1.071 135 R CB 1.130 31.124 30.300 -0.511 0.000 1.116 135 R HN 0.151 nan 8.270 nan 0.000 0.524 136 V N 1.937 121.596 119.914 -0.425 0.000 2.328 136 V HA 0.340 4.459 4.120 -0.001 0.000 0.278 136 V C -0.740 174.943 176.094 -0.685 0.000 1.021 136 V CA -0.441 61.535 62.300 -0.540 0.000 0.838 136 V CB 0.805 32.246 31.823 -0.636 0.000 0.999 136 V HN 0.007 nan 8.190 nan 0.000 0.447 137 F N 4.285 123.959 119.950 -0.460 0.000 2.508 137 F HA 0.699 5.226 4.527 -0.001 0.000 0.325 137 F C -0.235 175.273 175.800 -0.488 0.000 1.090 137 F CA -0.650 57.156 58.000 -0.324 0.000 0.945 137 F CB 1.852 40.773 39.000 -0.131 0.000 1.156 137 F HN 0.295 nan 8.300 nan 0.000 0.463 138 F N 3.974 124.021 119.950 0.162 0.000 2.443 138 F HA 0.615 5.141 4.527 -0.001 0.000 0.335 138 F C -0.315 175.740 175.800 0.425 0.000 1.104 138 F CA -0.927 57.215 58.000 0.236 0.000 1.013 138 F CB 1.246 40.340 39.000 0.158 0.000 1.136 138 F HN 0.016 nan 8.300 nan 0.000 0.470 139 I N 2.599 123.501 120.570 0.553 0.000 2.545 139 I HA 0.375 4.544 4.170 -0.001 0.000 0.292 139 I C -0.676 175.589 176.117 0.246 0.000 1.040 139 I CA -0.747 60.784 61.300 0.386 0.000 1.068 139 I CB 1.844 39.955 38.000 0.186 0.000 1.251 139 I HN 0.755 nan 8.210 nan 0.000 0.424 140 H N 3.538 122.584 119.070 -0.040 0.000 2.946 140 H HA 0.576 5.131 4.556 -0.001 0.000 0.365 140 H C -1.862 173.421 175.328 -0.075 0.000 1.197 140 H CA -0.917 55.001 56.048 -0.216 0.000 1.131 140 H CB 1.550 30.817 29.762 -0.826 0.000 1.849 140 H HN 0.476 nan 8.280 nan 0.000 0.555 141 Y N 2.178 122.536 120.300 0.096 0.000 2.335 141 Y HA 0.355 4.904 4.550 -0.001 0.000 0.339 141 Y C -0.691 175.339 175.900 0.217 0.000 0.987 141 Y CA -1.118 57.030 58.100 0.079 0.000 1.140 141 Y CB 0.986 39.482 38.460 0.059 0.000 1.173 141 Y HN 0.823 nan 8.280 nan 0.000 0.486 142 N N 4.795 123.232 118.700 -0.438 0.000 2.414 142 N HA 0.087 4.826 4.740 -0.001 0.000 0.256 142 N C -0.025 174.978 175.510 -0.845 0.000 1.029 142 N CA 0.048 52.868 53.050 -0.384 0.000 0.948 142 N CB 1.044 39.458 38.487 -0.122 0.000 1.102 142 N HN 0.790 nan 8.380 nan 0.000 0.496 143 D N 0.827 120.883 120.400 -0.574 0.000 2.123 143 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 143 D C 1.717 177.916 176.300 -0.168 0.000 0.976 143 D CA 1.745 55.524 54.000 -0.368 0.000 0.831 143 D CB -0.116 40.646 40.800 -0.063 0.000 0.974 143 D HN 0.718 nan 8.370 nan 0.000 0.469 144 T N -0.934 113.547 114.554 -0.122 0.000 2.746 144 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 144 T C 1.691 176.361 174.700 -0.050 0.000 1.039 144 T CA 1.041 63.105 62.100 -0.059 0.000 1.142 144 T CB -0.362 68.480 68.868 -0.044 0.000 0.866 144 T HN 0.175 nan 8.240 nan 0.000 0.444 145 E N 0.860 121.014 120.200 -0.077 0.000 2.371 145 E HA 0.051 4.400 4.350 -0.001 0.000 0.194 145 E C 0.212 176.794 176.600 -0.031 0.000 1.012 145 E CA 0.273 56.647 56.400 -0.044 0.000 0.860 145 E CB -0.061 29.617 29.700 -0.036 0.000 0.811 145 E HN 0.505 nan 8.360 nan 0.000 0.502 146 D N 1.327 121.680 120.400 -0.080 0.000 2.746 146 D HA -0.190 4.449 4.640 -0.001 0.000 0.241 146 D C -0.816 175.576 176.300 0.153 0.000 1.140 146 D CA 1.152 55.195 54.000 0.072 0.000 0.707 146 D CB -0.808 40.067 40.800 0.125 0.000 1.034 146 D HN 0.143 nan 8.370 nan 0.000 0.423 147 K N 0.695 121.137 120.400 0.070 0.000 2.572 147 K HA 0.396 4.715 4.320 -0.001 0.000 0.263 147 K C -0.700 175.965 176.600 0.108 0.000 0.932 147 K CA -0.885 55.476 56.287 0.123 0.000 0.838 147 K CB 0.825 33.356 32.500 0.052 0.000 1.366 147 K HN 0.081 nan 8.250 nan 0.000 0.425 148 L N 3.407 124.722 121.223 0.153 0.000 2.426 148 L HA 0.301 4.641 4.340 -0.001 0.000 0.271 148 L C 0.017 176.867 176.870 -0.033 0.000 1.169 148 L CA 0.192 55.078 54.840 0.077 0.000 0.836 148 L CB 0.614 42.719 42.059 0.077 0.000 1.112 148 L HN 0.476 nan 8.230 nan 0.000 0.465 149 K N 2.299 122.574 120.400 -0.208 0.000 2.371 149 K HA 0.591 4.910 4.320 -0.001 0.000 0.251 149 K C -1.063 175.591 176.600 0.090 0.000 0.934 149 K CA -0.659 55.531 56.287 -0.163 0.000 0.798 149 K CB 2.230 34.451 32.500 -0.466 0.000 1.204 149 K HN 0.775 nan 8.250 nan 0.000 0.427 150 C N 0.975 120.464 119.300 0.315 0.000 2.971 150 C HA 0.886 5.345 4.460 -0.001 0.000 0.310 150 C C -0.642 174.525 174.990 0.295 0.000 1.285 150 C CA -0.916 58.351 59.018 0.413 0.000 1.593 150 C CB 0.520 28.422 27.740 0.270 0.000 2.076 150 C HN 0.995 nan 8.230 nan 0.000 0.472 151 I N 2.045 122.680 120.570 0.107 0.000 2.743 151 I HA 0.500 4.670 4.170 -0.001 0.000 0.292 151 I C -0.065 176.011 176.117 -0.069 0.000 1.343 151 I CA 0.145 61.349 61.300 -0.159 0.000 1.038 151 I CB 2.420 39.948 38.000 -0.787 0.000 1.311 151 I HN 1.149 nan 8.210 nan 0.000 0.426 152 S N 5.202 120.764 115.700 -0.230 0.000 2.632 152 S HA 0.594 5.063 4.470 -0.001 0.000 0.271 152 S C 1.077 175.539 174.600 -0.231 0.000 1.260 152 S CA 0.051 57.949 58.200 -0.504 0.000 1.010 152 S CB 1.823 64.609 63.200 -0.690 0.000 0.965 152 S HN 0.840 nan 8.310 nan 0.000 0.534 153 A N 1.058 123.766 122.820 -0.186 0.000 1.933 153 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 153 A C 1.998 179.489 177.584 -0.155 0.000 1.175 153 A CA 1.477 53.478 52.037 -0.060 0.000 0.628 153 A CB -1.037 17.942 19.000 -0.034 0.000 0.814 153 A HN 0.921 nan 8.150 nan 0.000 0.444 154 L N -0.519 120.598 121.223 -0.177 0.000 2.012 154 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 154 L C 2.514 179.296 176.870 -0.148 0.000 1.073 154 L CA 2.731 57.490 54.840 -0.136 0.000 0.748 154 L CB -0.608 41.385 42.059 -0.109 0.000 0.891 154 L HN 0.476 nan 8.230 nan 0.000 0.431 155 Q N -0.370 119.326 119.800 -0.174 0.000 2.167 155 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 155 Q C 2.051 177.911 176.000 -0.233 0.000 0.970 155 Q CA 1.821 57.519 55.803 -0.175 0.000 0.855 155 Q CB -0.345 28.297 28.738 -0.161 0.000 0.911 155 Q HN 0.667 nan 8.270 nan 0.000 0.438 156 I N -0.321 120.069 120.570 -0.299 0.000 2.142 156 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 156 I C 2.010 177.892 176.117 -0.392 0.000 1.078 156 I CA 1.113 62.155 61.300 -0.431 0.000 1.343 156 I CB -0.315 37.310 38.000 -0.625 0.000 1.046 156 I HN 0.236 nan 8.210 nan 0.000 0.405 157 L N 0.458 121.502 121.223 -0.300 0.000 2.083 157 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 157 L C 2.347 179.147 176.870 -0.118 0.000 1.083 157 L CA 1.427 56.165 54.840 -0.170 0.000 0.752 157 L CB -0.771 41.225 42.059 -0.105 0.000 0.899 157 L HN 0.363 nan 8.230 nan 0.000 0.433 158 N N 0.612 119.234 118.700 -0.131 0.000 2.120 158 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 158 N C 1.829 177.263 175.510 -0.127 0.000 1.024 158 N CA 1.371 54.356 53.050 -0.108 0.000 0.852 158 N CB -0.155 38.269 38.487 -0.105 0.000 1.003 158 N HN 0.215 nan 8.380 nan 0.000 0.424 159 L N 0.187 121.303 121.223 -0.178 0.000 2.141 159 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 159 L C 2.403 179.197 176.870 -0.126 0.000 1.094 159 L CA 1.069 55.779 54.840 -0.216 0.000 0.763 159 L CB -0.412 41.458 42.059 -0.314 0.000 0.908 159 L HN 0.370 nan 8.230 nan 0.000 0.437 160 E N 0.497 120.656 120.200 -0.070 0.000 2.072 160 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 160 E C 2.318 178.919 176.600 0.001 0.000 0.985 160 E CA 0.865 57.279 56.400 0.023 0.000 0.801 160 E CB 0.150 29.925 29.700 0.126 0.000 0.750 160 E HN 0.374 nan 8.360 nan 0.000 0.452 161 R N 0.089 120.576 120.500 -0.021 0.000 2.096 161 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 161 R C 2.219 178.503 176.300 -0.026 0.000 1.127 161 R CA 1.567 57.655 56.100 -0.020 0.000 0.968 161 R CB -0.099 30.185 30.300 -0.027 0.000 0.861 161 R HN 0.271 nan 8.270 nan 0.000 0.440 162 Q N 0.388 120.160 119.800 -0.047 0.000 2.444 162 Q HA 0.049 4.389 4.340 -0.001 0.000 0.206 162 Q C -0.335 175.643 176.000 -0.036 0.000 0.948 162 Q CA -0.142 55.632 55.803 -0.048 0.000 0.946 162 Q CB 0.346 29.036 28.738 -0.079 0.000 1.027 162 Q HN 0.263 nan 8.270 nan 0.000 0.513 163 N N 0.410 119.095 118.700 -0.024 0.000 2.735 163 N HA -0.210 4.529 4.740 -0.001 0.000 0.248 163 N C 0.050 175.560 175.510 -0.000 0.000 1.083 163 N CA 1.055 54.103 53.050 -0.005 0.000 0.703 163 N CB -0.781 37.708 38.487 0.002 0.000 1.005 163 N HN 0.419 nan 8.380 nan 0.000 0.550 164 K N -0.206 120.172 120.400 -0.037 0.000 2.242 164 K HA 0.184 4.504 4.320 -0.001 0.000 0.200 164 K C 1.312 177.952 176.600 0.068 0.000 1.050 164 K CA 0.812 57.080 56.287 -0.031 0.000 0.981 164 K CB 0.494 32.819 32.500 -0.293 0.000 0.795 164 K HN 0.526 nan 8.250 nan 0.000 0.477 165 I N -2.029 118.564 120.570 0.039 0.000 3.042 165 I HA 0.510 4.680 4.170 -0.001 0.000 0.310 165 I C -1.324 174.859 176.117 0.111 0.000 1.117 165 I CA -1.165 60.205 61.300 0.117 0.000 1.003 165 I CB 2.070 40.165 38.000 0.158 0.000 1.228 165 I HN -0.327 nan 8.210 nan 0.000 0.443 166 K N 2.600 123.057 120.400 0.094 0.000 2.477 166 K HA 0.483 4.803 4.320 -0.001 0.000 0.255 166 K C -1.333 175.200 176.600 -0.112 0.000 0.952 166 K CA -0.857 55.441 56.287 0.018 0.000 0.826 166 K CB 2.611 35.103 32.500 -0.013 0.000 1.331 166 K HN 0.611 nan 8.250 nan 0.000 0.437 167 K N 1.575 121.807 120.400 -0.281 0.000 2.270 167 K HA 0.231 4.551 4.320 -0.001 0.000 0.276 167 K C -0.724 175.747 176.600 -0.215 0.000 1.023 167 K CA 0.024 56.038 56.287 -0.455 0.000 0.955 167 K CB 0.503 32.702 32.500 -0.501 0.000 0.975 167 K HN 0.413 nan 8.250 nan 0.000 0.471 168 D N 1.884 122.186 120.400 -0.163 0.000 2.837 168 D HA 0.170 4.810 4.640 -0.001 0.000 0.220 168 D C -0.447 175.849 176.300 -0.007 0.000 1.236 168 D CA -0.648 53.308 54.000 -0.074 0.000 0.838 168 D CB 1.569 42.329 40.800 -0.066 0.000 1.647 168 D HN 0.163 nan 8.370 nan 0.000 0.486 177 E N 1.513 121.633 120.200 -0.134 0.000 2.366 177 E HA 0.410 4.759 4.350 -0.001 0.000 0.266 177 E C -1.187 175.242 176.600 -0.286 0.000 1.051 177 E CA -0.114 56.208 56.400 -0.130 0.000 0.884 177 E CB 0.731 30.329 29.700 -0.171 0.000 1.006 177 E HN 0.533 nan 8.360 nan 0.000 0.417 178 Y N 0.526 120.748 120.300 -0.129 0.000 2.442 178 Y HA 0.238 4.787 4.550 -0.001 0.000 0.344 178 Y C -0.947 174.849 175.900 -0.173 0.000 0.976 178 Y CA -0.858 57.190 58.100 -0.086 0.000 1.040 178 Y CB 1.189 39.633 38.460 -0.026 0.000 1.228 178 Y HN 0.445 nan 8.280 nan 0.000 0.451 179 Y N 3.554 123.899 120.300 0.075 0.000 2.365 179 Y HA 0.320 4.870 4.550 -0.001 0.000 0.340 179 Y C -0.121 175.810 175.900 0.051 0.000 1.016 179 Y CA -0.225 57.888 58.100 0.021 0.000 1.196 179 Y CB 0.549 38.980 38.460 -0.047 0.000 1.167 179 Y HN 0.360 nan 8.280 nan 0.000 0.509 180 L N 6.242 127.544 121.223 0.132 0.000 2.261 180 L HA 0.374 4.713 4.340 -0.001 0.000 0.289 180 L C -0.600 176.368 176.870 0.163 0.000 1.059 180 L CA -0.062 54.807 54.840 0.049 0.000 0.816 180 L CB 0.240 42.209 42.059 -0.150 0.000 1.191 180 L HN 0.559 nan 8.230 nan 0.000 0.431 181 I N 5.971 126.705 120.570 0.274 0.000 2.420 181 I HA 0.317 4.487 4.170 -0.001 0.000 0.282 181 I C -2.142 174.263 176.117 0.480 0.000 1.019 181 I CA -2.106 59.441 61.300 0.411 0.000 1.130 181 I CB 1.708 39.966 38.000 0.431 0.000 1.262 181 I HN 0.323 nan 8.210 nan 0.000 0.454 182 P HA -0.021 nan 4.420 nan 0.000 0.269 182 P C 0.790 178.258 177.300 0.280 0.000 1.215 182 P CA 0.023 63.204 63.100 0.135 0.000 0.780 182 P CB 1.037 32.653 31.700 -0.141 0.000 0.898 183 T N 0.887 115.559 114.554 0.196 0.000 2.881 183 T HA -0.115 4.235 4.350 -0.001 0.000 0.270 183 T C 1.779 176.638 174.700 0.264 0.000 1.068 183 T CA 2.132 64.362 62.100 0.217 0.000 1.131 183 T CB -0.651 68.283 68.868 0.110 0.000 0.871 183 T HN 0.584 nan 8.240 nan 0.000 0.479 184 S N -0.451 115.304 115.700 0.092 0.000 2.423 184 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 184 S C 1.693 176.402 174.600 0.181 0.000 1.014 184 S CA 0.784 59.018 58.200 0.057 0.000 0.965 184 S CB -0.870 62.279 63.200 -0.086 0.000 0.785 184 S HN 0.786 nan 8.310 nan 0.000 0.495 185 Y N -0.124 120.332 120.300 0.259 0.000 2.516 185 Y HA 0.138 4.688 4.550 -0.001 0.000 0.291 185 Y C 0.780 176.785 175.900 0.175 0.000 1.131 185 Y CA -0.815 57.390 58.100 0.175 0.000 1.281 185 Y CB -0.040 38.486 38.460 0.110 0.000 1.013 185 Y HN 0.242 nan 8.280 nan 0.000 0.554 186 W N 1.857 123.288 121.300 0.220 0.000 2.161 186 W HA 0.327 4.986 4.660 -0.001 0.000 0.344 186 W C -0.126 176.458 176.519 0.108 0.000 1.262 186 W CA -0.659 56.777 57.345 0.152 0.000 1.270 186 W CB 0.404 29.945 29.460 0.136 0.000 1.126 186 W HN -0.269 nan 8.180 nan 0.000 0.598 187 K N 1.184 121.768 120.400 0.306 0.000 2.444 187 K HA 0.291 4.610 4.320 -0.001 0.000 0.252 187 K C -0.366 176.331 176.600 0.162 0.000 0.993 187 K CA -1.239 55.164 56.287 0.193 0.000 0.847 187 K CB 1.425 34.013 32.500 0.146 0.000 1.340 187 K HN 0.423 nan 8.250 nan 0.000 0.446 188 N N 0.282 119.050 118.700 0.112 0.000 2.399 188 N HA 0.016 4.756 4.740 -0.001 0.000 0.250 188 N C 0.638 176.199 175.510 0.086 0.000 1.272 188 N CA -0.218 52.886 53.050 0.090 0.000 0.928 188 N CB 0.279 38.809 38.487 0.072 0.000 1.158 188 N HN 0.532 nan 8.380 nan 0.000 0.463 189 L N -0.690 120.597 121.223 0.107 0.000 2.549 189 L HA -0.105 4.234 4.340 -0.001 0.000 0.229 189 L C 1.456 178.322 176.870 -0.006 0.000 1.158 189 L CA 0.721 55.638 54.840 0.127 0.000 0.842 189 L CB -0.964 41.300 42.059 0.340 0.000 0.952 189 L HN 0.675 nan 8.230 nan 0.000 0.452 190 T N -0.567 113.957 114.554 -0.049 0.000 2.699 190 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 190 T C 1.728 176.348 174.700 -0.134 0.000 1.036 190 T CA 1.789 63.798 62.100 -0.153 0.000 1.147 190 T CB -0.086 68.733 68.868 -0.083 0.000 0.862 190 T HN 0.352 nan 8.240 nan 0.000 0.446 191 E N 1.046 121.223 120.200 -0.038 0.000 2.058 191 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 191 E C 2.042 178.623 176.600 -0.031 0.000 0.997 191 E CA 1.066 57.486 56.400 0.034 0.000 0.801 191 E CB -0.593 29.195 29.700 0.148 0.000 0.746 191 E HN 0.498 nan 8.360 nan 0.000 0.450 192 L N 0.200 121.276 121.223 -0.245 0.000 2.046 192 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 192 L C 2.765 179.461 176.870 -0.290 0.000 1.077 192 L CA 1.557 56.037 54.840 -0.600 0.000 0.747 192 L CB -0.257 41.417 42.059 -0.641 0.000 0.896 192 L HN 0.142 nan 8.230 nan 0.000 0.432 193 R N 0.094 120.380 120.500 -0.356 0.000 2.081 193 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 193 R C 2.248 178.410 176.300 -0.231 0.000 1.131 193 R CA 1.971 57.766 56.100 -0.509 0.000 0.960 193 R CB -0.348 29.339 30.300 -1.023 0.000 0.856 193 R HN 0.438 nan 8.270 nan 0.000 0.436 194 I N 0.553 121.028 120.570 -0.158 0.000 2.252 194 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 194 I C 2.581 178.722 176.117 0.040 0.000 1.102 194 I CA 1.203 62.470 61.300 -0.055 0.000 1.385 194 I CB -0.402 37.574 38.000 -0.040 0.000 1.064 194 I HN 0.269 nan 8.210 nan 0.000 0.414 195 A N 0.764 123.655 122.820 0.119 0.000 1.902 195 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 195 A C 2.253 180.059 177.584 0.370 0.000 1.181 195 A CA 1.468 53.695 52.037 0.316 0.000 0.623 195 A CB -0.803 18.534 19.000 0.561 0.000 0.818 195 A HN 0.357 nan 8.150 nan 0.000 0.443 196 L N -0.112 121.252 121.223 0.235 0.000 2.012 196 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 196 L C 2.529 179.648 176.870 0.414 0.000 1.073 196 L CA 2.050 57.067 54.840 0.296 0.000 0.748 196 L CB -0.553 41.631 42.059 0.208 0.000 0.891 196 L HN 0.354 nan 8.230 nan 0.000 0.431 197 R N -1.046 119.642 120.500 0.314 0.000 2.075 197 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 197 R C 2.186 178.630 176.300 0.239 0.000 1.126 197 R CA 1.135 57.443 56.100 0.347 0.000 0.963 197 R CB -0.935 29.480 30.300 0.192 0.000 0.858 197 R HN 0.569 nan 8.270 nan 0.000 0.435 198 G N 0.338 109.208 108.800 0.117 0.000 2.421 198 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 198 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 198 G C 1.200 176.066 174.900 -0.055 0.000 1.171 198 G CA 0.491 45.571 45.100 -0.034 0.000 0.775 198 G HN 0.192 nan 8.290 nan 0.000 0.543 199 F N -0.906 119.122 119.950 0.131 0.000 2.325 199 F HA 0.071 4.597 4.527 -0.001 0.000 0.299 199 F C 2.287 178.170 175.800 0.138 0.000 1.090 199 F CA 0.713 58.788 58.000 0.126 0.000 1.392 199 F CB -0.167 38.904 39.000 0.119 0.000 1.053 199 F HN 0.177 nan 8.300 nan 0.000 0.521 200 Y N 1.059 121.443 120.300 0.140 0.000 2.145 200 Y HA -0.298 4.252 4.550 -0.001 0.000 0.286 200 Y C 2.575 178.452 175.900 -0.038 0.000 1.145 200 Y CA 1.896 59.952 58.100 -0.074 0.000 1.148 200 Y CB -0.585 37.526 38.460 -0.582 0.000 0.981 200 Y HN 0.003 nan 8.280 nan 0.000 0.507 201 Q N -0.093 119.708 119.800 0.001 0.000 2.167 201 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 201 Q C 2.321 178.272 176.000 -0.082 0.000 0.970 201 Q CA 2.027 57.786 55.803 -0.073 0.000 0.855 201 Q CB -0.376 28.373 28.738 0.019 0.000 0.911 201 Q HN 0.452 nan 8.270 nan 0.000 0.438 202 S N -0.451 115.249 115.700 -0.000 0.000 2.355 202 S HA -0.092 4.377 4.470 -0.001 0.000 0.222 202 S C 1.399 176.044 174.600 0.075 0.000 1.031 202 S CA 1.165 59.394 58.200 0.048 0.000 0.993 202 S CB -0.423 62.840 63.200 0.105 0.000 0.859 202 S HN 0.580 nan 8.310 nan 0.000 0.453 203 F N 2.233 122.140 119.950 -0.072 0.000 2.416 203 F HA 0.207 4.733 4.527 -0.001 0.000 0.296 203 F C 1.997 177.651 175.800 -0.245 0.000 1.099 203 F CA 0.870 58.775 58.000 -0.158 0.000 1.427 203 F CB -0.167 38.684 39.000 -0.250 0.000 1.079 203 F HN -0.015 nan 8.300 nan 0.000 0.536 204 K N 0.566 120.658 120.400 -0.513 0.000 2.147 204 K HA -0.243 4.077 4.320 -0.001 0.000 0.205 204 K C 2.156 178.504 176.600 -0.420 0.000 1.049 204 K CA 1.786 57.716 56.287 -0.595 0.000 0.936 204 K CB -0.253 31.892 32.500 -0.592 0.000 0.722 204 K HN 0.480 nan 8.250 nan 0.000 0.446 205 E N -0.729 119.307 120.200 -0.273 0.000 2.112 205 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 205 E C 1.766 178.264 176.600 -0.171 0.000 0.979 205 E CA 0.520 56.814 56.400 -0.176 0.000 0.814 205 E CB -0.129 29.517 29.700 -0.091 0.000 0.762 205 E HN 0.375 nan 8.360 nan 0.000 0.460 206 Y N 1.325 121.445 120.300 -0.302 0.000 2.207 206 Y HA -0.124 4.425 4.550 -0.001 0.000 0.287 206 Y C 0.848 176.559 175.900 -0.314 0.000 1.156 206 Y CA 1.046 58.996 58.100 -0.250 0.000 1.182 206 Y CB 0.036 38.390 38.460 -0.177 0.000 0.979 206 Y HN -0.061 nan 8.280 nan 0.000 0.521 207 L N 0.000 120.950 121.223 -0.454 0.000 2.949 207 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 207 L CA 0.000 54.590 54.840 -0.418 0.000 0.813 207 L CB 0.000 41.748 42.059 -0.518 0.000 0.961 207 L HN 0.000 nan 8.230 nan 0.000 0.502