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 1knz_1_I DATA FIRST_RESID 7 DATA SEQUENCE TQQMAVSIIN SSFEAAVVAA TSALENMGIE YDYQDIYSRV KNKFDFVMDD DATA SEQUENCE SGVKNNPIGK AITIDQALNN KFGSAIRNRN WLADTSRPAK LDEDVNKLRM DATA SEQUENCE MLXXXGIDQK MRVLNACFSV KRIPGKSSSI IKCTKLMRDK LERGEVEVDD DATA SEQUENCE SFVDEKM 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.697 174.700 -0.005 0.000 1.109 7 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 7 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 8 Q N 1.549 121.343 119.800 -0.010 0.000 2.124 8 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 8 Q C 2.397 178.397 176.000 -0.001 0.000 0.977 8 Q CA 2.493 58.291 55.803 -0.008 0.000 0.850 8 Q CB -0.293 28.436 28.738 -0.014 0.000 0.901 8 Q HN 0.647 nan 8.270 nan 0.000 0.429 9 Q N 0.319 120.120 119.800 0.000 0.000 2.172 9 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 9 Q C 1.809 177.816 176.000 0.011 0.000 0.964 9 Q CA 1.546 57.353 55.803 0.006 0.000 0.855 9 Q CB -0.594 28.146 28.738 0.004 0.000 0.918 9 Q HN 0.604 nan 8.270 nan 0.000 0.444 10 M N -0.051 119.555 119.600 0.010 0.000 2.156 10 M HA 0.024 4.504 4.480 0.000 0.000 0.264 10 M C 2.734 179.046 176.300 0.020 0.000 1.067 10 M CA 1.318 56.626 55.300 0.014 0.000 1.131 10 M CB -0.152 32.455 32.600 0.011 0.000 1.368 10 M HN 0.559 nan 8.290 nan 0.000 0.416 11 A N -0.041 122.790 122.820 0.017 0.000 1.883 11 A HA -0.127 4.193 4.320 0.000 0.000 0.217 11 A C 2.205 179.809 177.584 0.033 0.000 1.186 11 A CA 1.740 53.791 52.037 0.023 0.000 0.624 11 A CB -1.073 17.935 19.000 0.013 0.000 0.822 11 A HN 0.295 nan 8.150 nan 0.000 0.444 12 V N -0.330 119.600 119.914 0.028 0.000 2.287 12 V HA -0.245 3.875 4.120 0.000 0.000 0.248 12 V C 2.842 178.963 176.094 0.046 0.000 1.053 12 V CA 2.405 64.727 62.300 0.036 0.000 1.027 12 V CB -0.882 30.956 31.823 0.025 0.000 0.646 12 V HN 0.693 nan 8.190 nan 0.000 0.447 13 S N -0.425 115.297 115.700 0.037 0.000 2.359 13 S HA -0.191 4.279 4.470 0.000 0.000 0.224 13 S C 1.934 176.561 174.600 0.046 0.000 1.035 13 S CA 1.954 60.178 58.200 0.039 0.000 1.018 13 S CB -0.396 62.821 63.200 0.029 0.000 0.876 13 S HN 0.506 nan 8.310 nan 0.000 0.448 14 I N 1.037 121.635 120.570 0.047 0.000 2.226 14 I HA -0.182 3.989 4.170 0.000 0.000 0.245 14 I C 2.190 178.355 176.117 0.081 0.000 1.100 14 I CA 1.328 62.660 61.300 0.054 0.000 1.374 14 I CB -0.369 37.660 38.000 0.048 0.000 1.057 14 I HN 0.348 nan 8.210 nan 0.000 0.413 15 I N 0.679 121.310 120.570 0.102 0.000 2.226 15 I HA -0.311 3.859 4.170 0.000 0.000 0.245 15 I C 2.083 178.292 176.117 0.154 0.000 1.100 15 I CA 1.593 63.000 61.300 0.178 0.000 1.374 15 I CB -0.489 37.615 38.000 0.174 0.000 1.057 15 I HN 0.276 nan 8.210 nan 0.000 0.413 16 N N 0.248 119.003 118.700 0.092 0.000 2.142 16 N HA -0.125 4.616 4.740 0.000 0.000 0.186 16 N C 1.947 177.488 175.510 0.050 0.000 1.023 16 N CA 1.294 54.385 53.050 0.069 0.000 0.852 16 N CB -0.101 38.431 38.487 0.074 0.000 0.998 16 N HN 0.113 nan 8.380 nan 0.000 0.424 17 S N -0.653 115.070 115.700 0.038 0.000 2.399 17 S HA -0.152 4.318 4.470 0.000 0.000 0.231 17 S C 1.998 176.582 174.600 -0.028 0.000 1.022 17 S CA 1.084 59.290 58.200 0.009 0.000 0.983 17 S CB -0.452 62.760 63.200 0.019 0.000 0.803 17 S HN 0.398 nan 8.310 nan 0.000 0.480 18 S N 0.889 116.589 115.700 0.000 0.000 2.368 18 S HA -0.129 4.341 4.470 0.000 0.000 0.225 18 S C 1.641 176.138 174.600 -0.171 0.000 1.030 18 S CA 1.178 59.383 58.200 0.007 0.000 0.999 18 S CB -0.494 62.815 63.200 0.181 0.000 0.844 18 S HN 0.529 nan 8.310 nan 0.000 0.459 19 F N 2.223 121.807 119.950 -0.611 0.000 2.134 19 F HA 0.025 4.552 4.527 0.000 0.000 0.299 19 F C 2.120 177.664 175.800 -0.427 0.000 1.097 19 F CA 1.968 59.407 58.000 -0.935 0.000 1.264 19 F CB -0.678 37.670 39.000 -1.087 0.000 1.001 19 F HN 0.299 nan 8.300 nan 0.000 0.479 20 E N 0.140 120.037 120.200 -0.505 0.000 2.153 20 E HA -0.163 4.188 4.350 0.000 0.000 0.194 20 E C 2.344 178.751 176.600 -0.322 0.000 0.988 20 E CA 0.900 57.037 56.400 -0.438 0.000 0.811 20 E CB -0.348 29.263 29.700 -0.147 0.000 0.746 20 E HN 0.517 nan 8.360 nan 0.000 0.466 21 A N 1.231 123.915 122.820 -0.226 0.000 1.929 21 A HA -0.009 4.311 4.320 0.000 0.000 0.216 21 A C 2.325 179.815 177.584 -0.155 0.000 1.176 21 A CA 1.375 53.328 52.037 -0.138 0.000 0.628 21 A CB -0.335 18.624 19.000 -0.069 0.000 0.816 21 A HN 0.276 nan 8.150 nan 0.000 0.444 22 A N -0.565 122.129 122.820 -0.211 0.000 1.968 22 A HA 0.101 4.421 4.320 0.000 0.000 0.217 22 A C 2.158 179.602 177.584 -0.234 0.000 1.169 22 A CA 1.573 53.514 52.037 -0.161 0.000 0.638 22 A CB -0.639 18.312 19.000 -0.080 0.000 0.812 22 A HN 0.331 nan 8.150 nan 0.000 0.446 23 V N -0.445 119.226 119.914 -0.405 0.000 2.323 23 V HA -0.177 3.943 4.120 0.000 0.000 0.244 23 V C 2.506 178.486 176.094 -0.190 0.000 1.041 23 V CA 1.851 63.929 62.300 -0.370 0.000 1.025 23 V CB -0.719 30.775 31.823 -0.549 0.000 0.656 23 V HN 0.344 nan 8.190 nan 0.000 0.451 24 V N 0.458 120.283 119.914 -0.147 0.000 2.626 24 V HA -0.196 3.924 4.120 0.000 0.000 0.252 24 V C 2.620 178.670 176.094 -0.073 0.000 1.067 24 V CA 1.760 64.019 62.300 -0.067 0.000 1.081 24 V CB -1.076 30.717 31.823 -0.050 0.000 0.686 24 V HN 0.535 nan 8.190 nan 0.000 0.468 25 A N 0.197 122.962 122.820 -0.092 0.000 1.854 25 A HA -0.003 4.317 4.320 0.000 0.000 0.214 25 A C 2.449 179.980 177.584 -0.088 0.000 1.192 25 A CA 1.814 53.808 52.037 -0.072 0.000 0.611 25 A CB -0.820 18.144 19.000 -0.060 0.000 0.832 25 A HN 0.518 nan 8.150 nan 0.000 0.442 26 A N -1.406 121.344 122.820 -0.116 0.000 1.858 26 A HA -0.133 4.187 4.320 0.000 0.000 0.216 26 A C 2.393 179.849 177.584 -0.214 0.000 1.190 26 A CA 2.515 54.468 52.037 -0.140 0.000 0.617 26 A CB -1.433 17.480 19.000 -0.145 0.000 0.827 26 A HN 0.452 nan 8.150 nan 0.000 0.443 27 T N -0.043 114.356 114.554 -0.258 0.000 2.684 27 T HA -0.174 4.176 4.350 0.000 0.000 0.267 27 T C 2.233 176.779 174.700 -0.257 0.000 1.036 27 T CA 2.733 64.580 62.100 -0.421 0.000 1.148 27 T CB -0.454 68.296 68.868 -0.196 0.000 0.863 27 T HN 0.768 nan 8.240 nan 0.000 0.436 28 S N 0.581 116.224 115.700 -0.095 0.000 2.453 28 S HA 0.203 4.673 4.470 0.000 0.000 0.231 28 S C 2.340 176.928 174.600 -0.020 0.000 1.005 28 S CA 0.972 59.162 58.200 -0.017 0.000 0.949 28 S CB -0.454 62.743 63.200 -0.004 0.000 0.774 28 S HN 0.560 nan 8.310 nan 0.000 0.510 29 A N 2.135 124.922 122.820 -0.055 0.000 1.898 29 A HA 0.167 4.488 4.320 0.000 0.000 0.216 29 A C 2.227 179.798 177.584 -0.022 0.000 1.181 29 A CA 1.116 53.132 52.037 -0.035 0.000 0.620 29 A CB -0.655 18.317 19.000 -0.046 0.000 0.819 29 A HN 0.471 nan 8.150 nan 0.000 0.442 30 L N 0.072 121.259 121.223 -0.059 0.000 1.994 30 L HA -0.192 4.148 4.340 0.000 0.000 0.208 30 L C 2.506 179.440 176.870 0.106 0.000 1.071 30 L CA 2.425 57.266 54.840 0.001 0.000 0.745 30 L CB -1.573 40.438 42.059 -0.079 0.000 0.892 30 L HN 0.704 nan 8.230 nan 0.000 0.431 31 E N 0.081 120.382 120.200 0.168 0.000 2.058 31 E HA -0.300 4.050 4.350 0.000 0.000 0.194 31 E C 1.897 178.553 176.600 0.095 0.000 0.997 31 E CA 1.660 58.174 56.400 0.190 0.000 0.801 31 E CB -0.101 29.733 29.700 0.223 0.000 0.746 31 E HN 0.388 nan 8.360 nan 0.000 0.450 32 N N -0.431 118.307 118.700 0.063 0.000 2.443 32 N HA -0.107 4.633 4.740 0.000 0.000 0.184 32 N C 1.212 176.743 175.510 0.035 0.000 1.037 32 N CA 1.023 54.097 53.050 0.040 0.000 0.896 32 N CB 0.051 38.553 38.487 0.025 0.000 0.959 32 N HN 0.258 nan 8.380 nan 0.000 0.442 33 M N -1.523 118.101 119.600 0.041 0.000 2.383 33 M HA 0.256 4.736 4.480 0.000 0.000 0.247 33 M C 0.801 177.125 176.300 0.041 0.000 1.117 33 M CA 0.209 55.530 55.300 0.034 0.000 0.995 33 M CB 0.613 33.230 32.600 0.028 0.000 1.480 33 M HN 0.169 nan 8.290 nan 0.000 0.485 34 G N 2.338 111.169 108.800 0.052 0.000 2.198 34 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 34 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 34 G C -0.132 174.803 174.900 0.058 0.000 1.025 34 G CA -0.036 45.093 45.100 0.049 0.000 0.769 34 G HN 0.504 nan 8.290 nan 0.000 0.507 35 I N 0.801 121.424 120.570 0.089 0.000 2.354 35 I HA 0.614 4.784 4.170 0.000 0.000 0.292 35 I C 0.825 177.040 176.117 0.163 0.000 0.989 35 I CA -0.265 61.096 61.300 0.103 0.000 1.188 35 I CB 1.313 39.370 38.000 0.095 0.000 1.342 35 I HN 0.337 nan 8.210 nan 0.000 0.457 36 E N 6.526 126.787 120.200 0.102 0.000 2.390 36 E HA 0.408 4.758 4.350 0.000 0.000 0.261 36 E C -1.056 175.637 176.600 0.156 0.000 1.076 36 E CA 0.074 56.506 56.400 0.053 0.000 0.905 36 E CB 1.004 30.706 29.700 0.002 0.000 0.984 36 E HN 0.596 nan 8.360 nan 0.000 0.427 37 Y N -1.637 118.681 120.300 0.031 0.000 2.662 37 Y HA 0.492 5.043 4.550 0.000 0.000 0.334 37 Y C -1.316 174.615 175.900 0.052 0.000 1.185 37 Y CA -1.428 56.693 58.100 0.036 0.000 1.074 37 Y CB 1.245 39.727 38.460 0.036 0.000 1.330 37 Y HN 0.503 nan 8.280 nan 0.000 0.458 38 D N 1.876 122.411 120.400 0.225 0.000 2.256 38 D HA 0.085 4.725 4.640 0.000 0.000 0.240 38 D C 0.199 176.710 176.300 0.352 0.000 1.062 38 D CA -0.364 53.736 54.000 0.166 0.000 0.832 38 D CB 1.243 42.107 40.800 0.107 0.000 1.135 38 D HN 0.772 nan 8.370 nan 0.000 0.484 39 Y N 4.156 124.599 120.300 0.239 0.000 2.040 39 Y HA -0.339 4.211 4.550 0.000 0.000 0.275 39 Y C 2.146 178.170 175.900 0.206 0.000 1.171 39 Y CA 1.998 60.261 58.100 0.271 0.000 1.123 39 Y CB -0.017 38.535 38.460 0.154 0.000 0.963 39 Y HN 0.466 nan 8.280 nan 0.000 0.493 40 Q N 0.110 119.965 119.800 0.093 0.000 2.096 40 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 40 Q C 1.996 178.011 176.000 0.025 0.000 0.993 40 Q CA 2.077 57.882 55.803 0.003 0.000 0.862 40 Q CB -0.924 27.858 28.738 0.074 0.000 0.915 40 Q HN 0.670 nan 8.270 nan 0.000 0.416 41 D N 0.363 120.801 120.400 0.062 0.000 2.108 41 D HA -0.151 4.489 4.640 0.000 0.000 0.190 41 D C 1.928 178.247 176.300 0.032 0.000 0.995 41 D CA 1.397 55.433 54.000 0.061 0.000 0.834 41 D CB -0.283 40.567 40.800 0.084 0.000 0.967 41 D HN 0.224 nan 8.370 nan 0.000 0.446 42 I N -0.513 120.066 120.570 0.014 0.000 2.335 42 I HA -0.252 3.918 4.170 0.000 0.000 0.251 42 I C 2.078 178.136 176.117 -0.098 0.000 1.129 42 I CA 0.915 62.177 61.300 -0.063 0.000 1.402 42 I CB -0.443 37.468 38.000 -0.149 0.000 1.069 42 I HN 0.209 nan 8.210 nan 0.000 0.424 43 Y N 1.013 121.135 120.300 -0.298 0.000 2.163 43 Y HA -0.297 4.253 4.550 0.000 0.000 0.288 43 Y C 2.983 178.862 175.900 -0.035 0.000 1.136 43 Y CA 2.036 59.969 58.100 -0.278 0.000 1.147 43 Y CB -0.225 37.926 38.460 -0.515 0.000 0.987 43 Y HN 0.042 nan 8.280 nan 0.000 0.509 44 S N -0.105 115.689 115.700 0.157 0.000 2.359 44 S HA -0.224 4.246 4.470 0.000 0.000 0.224 44 S C 2.124 176.750 174.600 0.043 0.000 1.035 44 S CA 1.643 59.915 58.200 0.119 0.000 1.018 44 S CB -0.291 62.971 63.200 0.104 0.000 0.876 44 S HN 0.521 nan 8.310 nan 0.000 0.448 45 R N -0.024 120.488 120.500 0.021 0.000 2.083 45 R HA -0.044 4.296 4.340 0.000 0.000 0.237 45 R C 2.259 178.573 176.300 0.024 0.000 1.137 45 R CA 1.719 57.826 56.100 0.012 0.000 0.951 45 R CB -0.630 29.669 30.300 -0.002 0.000 0.851 45 R HN 0.320 nan 8.270 nan 0.000 0.434 46 V N 1.406 121.324 119.914 0.007 0.000 2.626 46 V HA -0.200 3.920 4.120 0.000 0.000 0.252 46 V C 2.367 178.583 176.094 0.203 0.000 1.067 46 V CA 1.380 63.716 62.300 0.060 0.000 1.081 46 V CB -0.400 31.390 31.823 -0.055 0.000 0.686 46 V HN 0.233 nan 8.190 nan 0.000 0.468 47 K N 0.305 120.794 120.400 0.148 0.000 2.103 47 K HA -0.085 4.235 4.320 0.000 0.000 0.204 47 K C 1.919 178.540 176.600 0.035 0.000 1.052 47 K CA 0.926 57.228 56.287 0.025 0.000 0.945 47 K CB -0.251 32.140 32.500 -0.181 0.000 0.722 47 K HN 0.447 nan 8.250 nan 0.000 0.443 48 N N 1.183 119.915 118.700 0.054 0.000 2.171 48 N HA -0.155 4.585 4.740 0.000 0.000 0.184 48 N C 1.779 177.357 175.510 0.115 0.000 1.021 48 N CA 1.009 54.096 53.050 0.061 0.000 0.854 48 N CB -0.034 38.467 38.487 0.024 0.000 0.994 48 N HN 0.188 nan 8.380 nan 0.000 0.426 49 K N 0.486 120.959 120.400 0.122 0.000 2.025 49 K HA -0.062 4.258 4.320 0.000 0.000 0.207 49 K C 1.990 178.706 176.600 0.194 0.000 1.049 49 K CA 0.824 57.202 56.287 0.152 0.000 0.933 49 K CB -0.392 32.179 32.500 0.119 0.000 0.714 49 K HN -0.000 nan 8.250 nan 0.000 0.438 50 F N 1.773 121.769 119.950 0.077 0.000 2.075 50 F HA -0.218 4.310 4.527 0.000 0.000 0.297 50 F C 1.628 177.434 175.800 0.011 0.000 1.113 50 F CA 2.044 60.081 58.000 0.061 0.000 1.218 50 F CB -0.276 38.794 39.000 0.117 0.000 0.984 50 F HN 0.146 nan 8.300 nan 0.000 0.472 51 D N -0.266 120.231 120.400 0.161 0.000 2.123 51 D HA -0.225 4.415 4.640 0.000 0.000 0.196 51 D C 2.020 178.321 176.300 0.001 0.000 0.992 51 D CA 1.398 55.426 54.000 0.048 0.000 0.833 51 D CB -0.690 40.135 40.800 0.043 0.000 0.954 51 D HN 0.341 nan 8.370 nan 0.000 0.455 52 F N 1.002 120.914 119.950 -0.063 0.000 2.113 52 F HA -0.166 4.362 4.527 0.000 0.000 0.297 52 F C 2.184 177.923 175.800 -0.102 0.000 1.103 52 F CA 0.918 58.878 58.000 -0.066 0.000 1.248 52 F CB -0.343 38.633 39.000 -0.040 0.000 0.999 52 F HN -0.208 nan 8.300 nan 0.000 0.475 53 V N 0.527 120.372 119.914 -0.114 0.000 2.295 53 V HA -0.378 3.742 4.120 0.000 0.000 0.246 53 V C 2.970 178.859 176.094 -0.342 0.000 1.049 53 V CA 2.666 64.828 62.300 -0.230 0.000 1.024 53 V CB -1.331 30.408 31.823 -0.140 0.000 0.648 53 V HN 0.495 nan 8.190 nan 0.000 0.447 54 M N -0.014 119.336 119.600 -0.418 0.000 2.159 54 M HA -0.179 4.301 4.480 0.000 0.000 0.263 54 M C 1.959 178.095 176.300 -0.274 0.000 1.063 54 M CA 2.831 57.900 55.300 -0.384 0.000 1.110 54 M CB -1.221 31.092 32.600 -0.477 0.000 1.374 54 M HN 0.572 nan 8.290 nan 0.000 0.411 55 D N -0.396 119.836 120.400 -0.280 0.000 2.110 55 D HA -0.143 4.497 4.640 0.000 0.000 0.202 55 D C 1.834 177.945 176.300 -0.314 0.000 0.975 55 D CA 1.681 55.534 54.000 -0.246 0.000 0.839 55 D CB -0.454 40.227 40.800 -0.198 0.000 0.996 55 D HN 0.605 nan 8.370 nan 0.000 0.464 56 D N -0.673 119.410 120.400 -0.529 0.000 2.178 56 D HA -0.145 4.495 4.640 0.000 0.000 0.201 56 D C 1.882 177.988 176.300 -0.323 0.000 0.980 56 D CA 1.878 55.548 54.000 -0.551 0.000 0.842 56 D CB -0.148 40.013 40.800 -1.065 0.000 0.948 56 D HN 0.213 nan 8.370 nan 0.000 0.472 57 S N -1.523 114.007 115.700 -0.284 0.000 2.489 57 S HA 0.138 4.608 4.470 0.000 0.000 0.228 57 S C 2.018 176.533 174.600 -0.141 0.000 0.995 57 S CA 0.835 58.926 58.200 -0.181 0.000 0.934 57 S CB -0.185 62.915 63.200 -0.166 0.000 0.771 57 S HN 0.515 nan 8.310 nan 0.000 0.522 58 G N 0.306 109.015 108.800 -0.152 0.000 2.184 58 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 58 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 58 G C 0.777 175.614 174.900 -0.105 0.000 0.975 58 G CA 0.356 45.386 45.100 -0.117 0.000 0.642 58 G HN 0.635 nan 8.290 nan 0.000 0.536 59 V N 0.725 120.569 119.914 -0.115 0.000 2.626 59 V HA -0.088 4.032 4.120 0.000 0.000 0.252 59 V C 2.690 178.730 176.094 -0.091 0.000 1.067 59 V CA 2.810 65.051 62.300 -0.097 0.000 1.081 59 V CB -0.139 31.621 31.823 -0.105 0.000 0.686 59 V HN 0.590 nan 8.190 nan 0.000 0.468 60 K N 0.410 120.745 120.400 -0.108 0.000 2.057 60 K HA -0.189 4.131 4.320 0.000 0.000 0.207 60 K C 1.985 178.550 176.600 -0.060 0.000 1.049 60 K CA 1.718 57.958 56.287 -0.079 0.000 0.931 60 K CB -0.130 32.320 32.500 -0.084 0.000 0.714 60 K HN 0.414 nan 8.250 nan 0.000 0.440 61 N N 1.203 119.861 118.700 -0.070 0.000 2.223 61 N HA -0.192 4.548 4.740 0.000 0.000 0.185 61 N C 1.435 176.906 175.510 -0.066 0.000 1.016 61 N CA 0.885 53.896 53.050 -0.065 0.000 0.863 61 N CB -0.561 37.883 38.487 -0.072 0.000 0.983 61 N HN 0.359 nan 8.380 nan 0.000 0.429 62 N N 0.774 119.433 118.700 -0.069 0.000 2.025 62 N HA -0.088 4.652 4.740 0.000 0.000 0.194 62 N C -1.088 174.390 175.510 -0.053 0.000 1.044 62 N CA 1.337 54.346 53.050 -0.069 0.000 0.851 62 N CB -0.452 37.999 38.487 -0.061 0.000 1.036 62 N HN 0.120 nan 8.380 nan 0.000 0.422 63 P HA 0.007 nan 4.420 nan 0.000 0.215 63 P C 1.569 178.857 177.300 -0.020 0.000 1.157 63 P CA 0.902 63.991 63.100 -0.019 0.000 0.859 63 P CB 0.076 31.773 31.700 -0.005 0.000 0.786 64 I N -0.833 119.723 120.570 -0.023 0.000 2.286 64 I HA -0.171 3.999 4.170 0.000 0.000 0.248 64 I C 2.354 178.451 176.117 -0.033 0.000 1.115 64 I CA 1.676 62.963 61.300 -0.022 0.000 1.392 64 I CB -0.988 36.999 38.000 -0.022 0.000 1.065 64 I HN 0.030 nan 8.210 nan 0.000 0.418 65 G N 0.773 109.547 108.800 -0.045 0.000 2.402 65 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 65 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 65 G C 1.732 176.599 174.900 -0.054 0.000 1.162 65 G CA 0.436 45.502 45.100 -0.056 0.000 0.777 65 G HN 0.302 nan 8.290 nan 0.000 0.539 66 K N 0.557 120.928 120.400 -0.049 0.000 2.097 66 K HA 0.115 4.435 4.320 0.000 0.000 0.205 66 K C 2.883 179.467 176.600 -0.026 0.000 1.050 66 K CA 0.865 57.130 56.287 -0.038 0.000 0.938 66 K CB -0.153 32.332 32.500 -0.025 0.000 0.718 66 K HN 0.262 nan 8.250 nan 0.000 0.442 67 A N 1.355 124.162 122.820 -0.022 0.000 1.930 67 A HA -0.124 4.196 4.320 0.000 0.000 0.217 67 A C 2.069 179.636 177.584 -0.028 0.000 1.175 67 A CA 1.184 53.210 52.037 -0.018 0.000 0.627 67 A CB -0.524 18.469 19.000 -0.012 0.000 0.815 67 A HN 0.171 nan 8.150 nan 0.000 0.443 68 I N -0.642 119.907 120.570 -0.034 0.000 2.394 68 I HA -0.197 3.973 4.170 0.000 0.000 0.251 68 I C 2.490 178.577 176.117 -0.050 0.000 1.136 68 I CA 1.562 62.837 61.300 -0.041 0.000 1.425 68 I CB -0.523 37.453 38.000 -0.041 0.000 1.079 68 I HN 0.233 nan 8.210 nan 0.000 0.425 69 T N 1.185 115.710 114.554 -0.048 0.000 2.746 69 T HA -0.109 4.241 4.350 0.000 0.000 0.267 69 T C 1.913 176.577 174.700 -0.061 0.000 1.039 69 T CA 1.331 63.400 62.100 -0.051 0.000 1.142 69 T CB -0.162 68.682 68.868 -0.039 0.000 0.866 69 T HN 0.235 nan 8.240 nan 0.000 0.444 70 I N 1.040 121.581 120.570 -0.047 0.000 2.163 70 I HA -0.168 4.002 4.170 0.000 0.000 0.240 70 I C 2.437 178.503 176.117 -0.085 0.000 1.081 70 I CA 1.184 62.453 61.300 -0.053 0.000 1.353 70 I CB -0.386 37.600 38.000 -0.025 0.000 1.054 70 I HN 0.156 nan 8.210 nan 0.000 0.407 71 D N 0.695 121.054 120.400 -0.069 0.000 2.116 71 D HA -0.232 4.408 4.640 0.000 0.000 0.193 71 D C 2.230 178.462 176.300 -0.113 0.000 0.998 71 D CA 1.459 55.414 54.000 -0.075 0.000 0.836 71 D CB -0.330 40.438 40.800 -0.055 0.000 0.951 71 D HN 0.460 nan 8.370 nan 0.000 0.449 72 Q N 0.334 120.063 119.800 -0.118 0.000 2.045 72 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 72 Q C 2.293 178.129 176.000 -0.274 0.000 0.991 72 Q CA 1.562 57.275 55.803 -0.150 0.000 0.851 72 Q CB -0.247 28.422 28.738 -0.116 0.000 0.911 72 Q HN 0.235 nan 8.270 nan 0.000 0.418 73 A N 0.718 123.335 122.820 -0.339 0.000 2.076 73 A HA -0.152 4.168 4.320 0.000 0.000 0.220 73 A C 1.987 179.156 177.584 -0.691 0.000 1.160 73 A CA 1.109 52.719 52.037 -0.710 0.000 0.653 73 A CB -0.541 18.196 19.000 -0.439 0.000 0.801 73 A HN 0.298 nan 8.150 nan 0.000 0.455 74 L N -0.693 120.335 121.223 -0.324 0.000 2.341 74 L HA -0.005 4.335 4.340 0.000 0.000 0.214 74 L C 1.880 178.650 176.870 -0.166 0.000 1.115 74 L CA 0.639 55.365 54.840 -0.190 0.000 0.820 74 L CB -0.214 41.785 42.059 -0.099 0.000 0.944 74 L HN 0.429 nan 8.230 nan 0.000 0.452 75 N N 0.546 119.130 118.700 -0.193 0.000 2.295 75 N HA -0.063 4.677 4.740 0.000 0.000 0.221 75 N C -0.113 175.313 175.510 -0.139 0.000 1.129 75 N CA 0.095 53.069 53.050 -0.126 0.000 0.836 75 N CB 0.159 38.588 38.487 -0.097 0.000 1.040 75 N HN 0.228 nan 8.380 nan 0.000 0.494 76 N N 0.490 119.043 118.700 -0.245 0.000 2.776 76 N HA -0.163 4.577 4.740 0.000 0.000 0.250 76 N C -1.078 174.362 175.510 -0.117 0.000 1.112 76 N CA 0.758 53.718 53.050 -0.150 0.000 0.733 76 N CB -1.116 37.410 38.487 0.065 0.000 1.097 76 N HN 0.496 nan 8.380 nan 0.000 0.558 77 K N 0.146 120.371 120.400 -0.292 0.000 2.499 77 K HA 0.266 4.586 4.320 0.000 0.000 0.215 77 K C 0.248 176.743 176.600 -0.175 0.000 1.041 77 K CA -0.373 55.842 56.287 -0.120 0.000 1.031 77 K CB -0.012 32.432 32.500 -0.094 0.000 1.479 77 K HN -0.013 nan 8.250 nan 0.000 0.518 78 F N 0.512 120.463 119.950 0.002 0.000 2.802 78 F HA 0.015 4.542 4.527 0.000 0.000 0.300 78 F C 2.162 177.964 175.800 0.004 0.000 1.168 78 F CA 0.130 58.132 58.000 0.004 0.000 1.433 78 F CB -0.189 38.815 39.000 0.006 0.000 1.115 78 F HN 0.620 nan 8.300 nan 0.000 0.582 79 G N -0.273 108.612 108.800 0.141 0.000 2.649 79 G HA2 -0.383 3.577 3.960 0.000 0.000 0.220 79 G HA3 -0.383 3.577 3.960 0.000 0.000 0.220 79 G C 2.032 176.969 174.900 0.062 0.000 1.189 79 G CA 1.505 46.656 45.100 0.085 0.000 0.777 79 G HN 0.379 nan 8.290 nan 0.000 0.602 80 S N 0.454 116.172 115.700 0.031 0.000 2.368 80 S HA 0.062 4.532 4.470 0.000 0.000 0.224 80 S C 2.772 177.395 174.600 0.038 0.000 1.029 80 S CA 1.520 59.727 58.200 0.012 0.000 0.988 80 S CB -0.481 62.706 63.200 -0.021 0.000 0.838 80 S HN 0.646 nan 8.310 nan 0.000 0.462 81 A N 1.237 124.096 122.820 0.066 0.000 1.933 81 A HA -0.031 4.289 4.320 0.000 0.000 0.218 81 A C 2.063 179.718 177.584 0.117 0.000 1.175 81 A CA 1.330 53.428 52.037 0.101 0.000 0.628 81 A CB -0.696 18.401 19.000 0.161 0.000 0.814 81 A HN 0.595 nan 8.150 nan 0.000 0.444 82 I N -1.080 119.567 120.570 0.128 0.000 2.226 82 I HA -0.251 3.919 4.170 0.000 0.000 0.245 82 I C 2.743 178.912 176.117 0.088 0.000 1.100 82 I CA 1.661 63.021 61.300 0.101 0.000 1.374 82 I CB -0.315 37.741 38.000 0.092 0.000 1.057 82 I HN 0.402 nan 8.210 nan 0.000 0.413 83 R N 1.158 121.704 120.500 0.076 0.000 2.096 83 R HA -0.242 4.098 4.340 0.000 0.000 0.235 83 R C 2.034 178.403 176.300 0.115 0.000 1.127 83 R CA 2.190 58.335 56.100 0.074 0.000 0.968 83 R CB -0.322 29.997 30.300 0.030 0.000 0.861 83 R HN 0.334 nan 8.270 nan 0.000 0.440 84 N N -0.172 118.589 118.700 0.102 0.000 2.142 84 N HA -0.199 4.541 4.740 0.000 0.000 0.186 84 N C 2.138 177.771 175.510 0.205 0.000 1.023 84 N CA 2.376 55.517 53.050 0.152 0.000 0.852 84 N CB -0.137 38.410 38.487 0.101 0.000 0.998 84 N HN 0.263 nan 8.380 nan 0.000 0.424 85 R N 0.671 121.255 120.500 0.140 0.000 2.066 85 R HA 0.004 4.344 4.340 0.000 0.000 0.232 85 R C 2.080 178.446 176.300 0.109 0.000 1.131 85 R CA 1.717 57.883 56.100 0.111 0.000 0.955 85 R CB -1.877 28.470 30.300 0.077 0.000 0.851 85 R HN 0.406 nan 8.270 nan 0.000 0.432 86 N N -0.687 118.083 118.700 0.116 0.000 2.104 86 N HA -0.170 4.570 4.740 0.000 0.000 0.190 86 N C 1.618 177.212 175.510 0.140 0.000 1.024 86 N CA 1.618 54.730 53.050 0.103 0.000 0.853 86 N CB -0.505 38.041 38.487 0.098 0.000 1.008 86 N HN 0.715 nan 8.380 nan 0.000 0.424 87 W N 2.115 123.418 121.300 0.005 0.000 2.333 87 W HA -0.047 4.613 4.660 0.000 0.000 0.316 87 W C 2.049 178.569 176.519 0.000 0.000 1.215 87 W CA 1.110 58.456 57.345 0.002 0.000 1.278 87 W CB -0.678 28.783 29.460 0.001 0.000 1.154 87 W HN -0.028 nan 8.180 nan 0.000 0.486 88 L N 0.443 121.673 121.223 0.012 0.000 2.131 88 L HA -0.175 4.165 4.340 0.000 0.000 0.210 88 L C 2.573 179.343 176.870 -0.167 0.000 1.092 88 L CA 1.387 56.115 54.840 -0.186 0.000 0.759 88 L CB -1.189 40.876 42.059 0.009 0.000 0.903 88 L HN 0.130 nan 8.230 nan 0.000 0.435 89 A N -1.509 121.266 122.820 -0.075 0.000 2.021 89 A HA -0.060 4.260 4.320 0.000 0.000 0.216 89 A C 0.620 178.155 177.584 -0.081 0.000 1.163 89 A CA 0.113 52.114 52.037 -0.061 0.000 0.676 89 A CB -0.306 18.684 19.000 -0.016 0.000 0.818 89 A HN 0.231 nan 8.150 nan 0.000 0.453 90 D N 0.919 121.260 120.400 -0.098 0.000 2.730 90 D HA -0.019 4.621 4.640 0.000 0.000 0.225 90 D C 1.711 177.951 176.300 -0.100 0.000 1.107 90 D CA 1.233 55.179 54.000 -0.090 0.000 0.837 90 D CB 0.703 41.433 40.800 -0.116 0.000 1.171 90 D HN 0.476 nan 8.370 nan 0.000 0.498 91 T N -0.953 113.562 114.554 -0.066 0.000 2.849 91 T HA -0.144 4.206 4.350 0.000 0.000 0.270 91 T C 1.411 176.068 174.700 -0.072 0.000 1.066 91 T CA 0.944 63.008 62.100 -0.060 0.000 1.130 91 T CB 0.063 68.907 68.868 -0.039 0.000 0.864 91 T HN 0.165 nan 8.240 nan 0.000 0.481 92 S N 0.370 116.023 115.700 -0.078 0.000 2.572 92 S HA 0.340 4.810 4.470 0.000 0.000 0.228 92 S C 1.591 176.118 174.600 -0.122 0.000 0.963 92 S CA -0.487 57.665 58.200 -0.079 0.000 0.939 92 S CB 0.187 63.355 63.200 -0.052 0.000 0.804 92 S HN 0.395 nan 8.310 nan 0.000 0.480 93 R N 3.129 123.517 120.500 -0.186 0.000 2.080 93 R HA -0.018 4.322 4.340 0.000 0.000 0.236 93 R C -1.254 174.900 176.300 -0.243 0.000 1.137 93 R CA 1.859 57.773 56.100 -0.310 0.000 0.943 93 R CB -1.473 28.551 30.300 -0.460 0.000 0.846 93 R HN 0.222 nan 8.270 nan 0.000 0.431 94 P HA -0.079 nan 4.420 nan 0.000 0.216 94 P C 0.713 177.957 177.300 -0.093 0.000 1.150 94 P CA 2.007 65.029 63.100 -0.129 0.000 0.837 94 P CB -0.147 31.493 31.700 -0.100 0.000 0.786 95 A N -0.150 122.621 122.820 -0.082 0.000 1.877 95 A HA -0.206 4.114 4.320 0.000 0.000 0.216 95 A C 2.114 179.668 177.584 -0.049 0.000 1.186 95 A CA 1.625 53.628 52.037 -0.056 0.000 0.620 95 A CB -0.955 18.016 19.000 -0.048 0.000 0.822 95 A HN 0.021 nan 8.150 nan 0.000 0.443 96 K N -0.065 120.299 120.400 -0.060 0.000 2.026 96 K HA -0.045 4.275 4.320 0.000 0.000 0.208 96 K C 1.930 178.516 176.600 -0.024 0.000 1.048 96 K CA 1.290 57.556 56.287 -0.036 0.000 0.929 96 K CB -0.814 31.666 32.500 -0.032 0.000 0.713 96 K HN 0.551 nan 8.250 nan 0.000 0.439 97 L N 1.095 122.288 121.223 -0.050 0.000 2.093 97 L HA -0.174 4.166 4.340 0.000 0.000 0.208 97 L C 2.164 179.023 176.870 -0.018 0.000 1.085 97 L CA 1.011 55.837 54.840 -0.023 0.000 0.755 97 L CB -0.403 41.624 42.059 -0.055 0.000 0.904 97 L HN 0.153 nan 8.230 nan 0.000 0.435 98 D N 0.263 120.644 120.400 -0.032 0.000 2.104 98 D HA -0.192 4.448 4.640 0.000 0.000 0.194 98 D C 2.065 178.356 176.300 -0.015 0.000 0.994 98 D CA 1.322 55.308 54.000 -0.024 0.000 0.830 98 D CB 0.076 40.858 40.800 -0.030 0.000 0.959 98 D HN 0.432 nan 8.370 nan 0.000 0.452 99 E N 0.375 120.566 120.200 -0.015 0.000 2.110 99 E HA -0.164 4.187 4.350 0.000 0.000 0.193 99 E C 1.709 178.306 176.600 -0.005 0.000 0.988 99 E CA 0.687 57.080 56.400 -0.011 0.000 0.804 99 E CB 0.075 29.769 29.700 -0.011 0.000 0.745 99 E HN 0.197 nan 8.360 nan 0.000 0.458 100 D N 0.555 120.955 120.400 0.000 0.000 2.084 100 D HA -0.120 4.520 4.640 0.000 0.000 0.196 100 D C 2.038 178.341 176.300 0.005 0.000 0.985 100 D CA 0.785 54.789 54.000 0.007 0.000 0.826 100 D CB -0.015 40.800 40.800 0.025 0.000 0.978 100 D HN -0.037 nan 8.370 nan 0.000 0.456 101 V N 1.065 120.981 119.914 0.004 0.000 2.407 101 V HA -0.268 3.852 4.120 0.000 0.000 0.248 101 V C 2.649 178.743 176.094 -0.001 0.000 1.055 101 V CA 2.312 64.614 62.300 0.002 0.000 1.049 101 V CB -1.439 30.384 31.823 0.000 0.000 0.662 101 V HN 0.465 nan 8.190 nan 0.000 0.455 102 N N -0.086 118.612 118.700 -0.004 0.000 2.166 102 N HA -0.226 4.514 4.740 0.000 0.000 0.186 102 N C 1.899 177.406 175.510 -0.004 0.000 1.019 102 N CA 1.567 54.614 53.050 -0.005 0.000 0.856 102 N CB -0.438 38.045 38.487 -0.007 0.000 0.993 102 N HN 0.428 nan 8.380 nan 0.000 0.426 103 K N 0.233 120.630 120.400 -0.004 0.000 2.057 103 K HA 0.058 4.378 4.320 0.000 0.000 0.207 103 K C 2.139 178.737 176.600 -0.003 0.000 1.049 103 K CA 0.856 57.141 56.287 -0.005 0.000 0.931 103 K CB -0.503 31.992 32.500 -0.007 0.000 0.714 103 K HN 0.497 nan 8.250 nan 0.000 0.440 104 L N 0.334 121.556 121.223 -0.002 0.000 2.093 104 L HA -0.124 4.216 4.340 0.000 0.000 0.208 104 L C 2.580 179.450 176.870 0.000 0.000 1.085 104 L CA 1.156 55.995 54.840 -0.002 0.000 0.755 104 L CB -0.321 41.737 42.059 -0.002 0.000 0.904 104 L HN 0.120 nan 8.230 nan 0.000 0.435 105 R N -0.919 119.581 120.500 -0.000 0.000 2.115 105 R HA -0.097 4.243 4.340 0.000 0.000 0.230 105 R C 2.233 178.533 176.300 0.001 0.000 1.111 105 R CA 0.932 57.033 56.100 0.001 0.000 0.976 105 R CB -0.200 30.100 30.300 -0.000 0.000 0.870 105 R HN 0.252 nan 8.270 nan 0.000 0.445 106 M N 0.133 119.733 119.600 0.000 0.000 2.394 106 M HA -0.047 4.433 4.480 0.000 0.000 0.264 106 M C 1.746 178.048 176.300 0.003 0.000 1.073 106 M CA 1.484 56.785 55.300 0.001 0.000 1.111 106 M CB -0.097 32.503 32.600 -0.000 0.000 1.401 106 M HN 0.210 nan 8.290 nan 0.000 0.448 107 M N -0.480 119.122 119.600 0.003 0.000 2.319 107 M HA -0.070 4.410 4.480 0.000 0.000 0.265 107 M C 0.972 177.276 176.300 0.007 0.000 1.068 107 M CA 0.427 55.730 55.300 0.005 0.000 1.118 107 M CB -0.173 32.430 32.600 0.005 0.000 1.395 107 M HN 0.111 nan 8.290 nan 0.000 0.435 113 I N -1.469 119.109 120.570 0.012 0.000 5.196 113 I HA -0.207 3.963 4.170 0.000 0.000 0.164 113 I C 2.057 178.184 176.117 0.018 0.000 1.758 113 I CA 3.365 64.675 61.300 0.016 0.000 1.335 113 I CB -2.409 35.600 38.000 0.016 0.000 3.036 113 I HN 2.192 nan 8.210 nan 0.000 0.230 114 D N -0.773 119.636 120.400 0.015 0.000 2.087 114 D HA 0.033 4.673 4.640 0.000 0.000 0.192 114 D C 2.364 178.674 176.300 0.017 0.000 0.993 114 D CA 4.280 58.289 54.000 0.015 0.000 0.828 114 D CB -0.784 40.022 40.800 0.012 0.000 0.968 114 D HN 2.349 nan 8.370 nan 0.000 0.448 115 Q N -0.428 119.381 119.800 0.016 0.000 2.030 115 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 115 Q C 2.737 178.750 176.000 0.023 0.000 0.986 115 Q CA 3.440 59.253 55.803 0.016 0.000 0.843 115 Q CB -1.526 27.220 28.738 0.014 0.000 0.904 115 Q HN 1.007 nan 8.270 nan 0.000 0.420 116 K N 0.256 120.671 120.400 0.025 0.000 2.089 116 K HA -0.105 4.215 4.320 0.000 0.000 0.210 116 K C 2.212 178.839 176.600 0.044 0.000 1.048 116 K CA 2.159 58.466 56.287 0.034 0.000 0.926 116 K CB -0.746 31.771 32.500 0.029 0.000 0.714 116 K HN 0.569 nan 8.250 nan 0.000 0.448 117 M N -0.122 119.501 119.600 0.038 0.000 2.175 117 M HA 0.007 4.487 4.480 0.000 0.000 0.264 117 M C 2.360 178.686 176.300 0.044 0.000 1.063 117 M CA 1.491 56.818 55.300 0.045 0.000 1.119 117 M CB -0.699 31.922 32.600 0.036 0.000 1.377 117 M HN 0.537 nan 8.290 nan 0.000 0.415 118 R N 0.146 120.665 120.500 0.031 0.000 2.083 118 R HA -0.135 4.205 4.340 0.000 0.000 0.237 118 R C 2.019 178.332 176.300 0.021 0.000 1.137 118 R CA 1.656 57.769 56.100 0.022 0.000 0.951 118 R CB -0.149 30.160 30.300 0.015 0.000 0.851 118 R HN 0.199 nan 8.270 nan 0.000 0.434 119 V N 1.334 121.265 119.914 0.028 0.000 2.307 119 V HA -0.239 3.881 4.120 0.000 0.000 0.245 119 V C 2.406 178.525 176.094 0.042 0.000 1.045 119 V CA 1.710 64.025 62.300 0.025 0.000 1.024 119 V CB -0.409 31.436 31.823 0.037 0.000 0.651 119 V HN 0.335 nan 8.190 nan 0.000 0.449 120 L N 0.177 121.460 121.223 0.101 0.000 2.046 120 L HA -0.158 4.182 4.340 0.000 0.000 0.208 120 L C 2.399 179.362 176.870 0.156 0.000 1.077 120 L CA 1.398 56.364 54.840 0.209 0.000 0.747 120 L CB -0.791 41.395 42.059 0.212 0.000 0.896 120 L HN 0.360 nan 8.230 nan 0.000 0.432 121 N N 0.282 119.033 118.700 0.085 0.000 2.364 121 N HA -0.133 4.607 4.740 0.000 0.000 0.183 121 N C 1.663 177.178 175.510 0.009 0.000 1.022 121 N CA 1.385 54.468 53.050 0.056 0.000 0.883 121 N CB -0.101 38.409 38.487 0.038 0.000 0.965 121 N HN 0.334 nan 8.380 nan 0.000 0.438 122 A N -1.034 121.769 122.820 -0.028 0.000 2.132 122 A HA 0.064 4.384 4.320 0.000 0.000 0.213 122 A C 2.102 179.587 177.584 -0.165 0.000 1.154 122 A CA 0.340 52.334 52.037 -0.072 0.000 0.753 122 A CB -0.075 18.890 19.000 -0.059 0.000 0.826 122 A HN 0.384 nan 8.150 nan 0.000 0.469 123 C N -2.031 117.091 119.300 -0.297 0.000 2.820 123 C HA 0.485 4.945 4.460 0.000 0.000 0.323 123 C C 0.277 174.723 174.990 -0.906 0.000 1.279 123 C CA -0.345 58.262 59.018 -0.686 0.000 1.790 123 C CB -1.016 26.074 27.740 -1.084 0.000 2.328 123 C HN 0.439 nan 8.230 nan 0.000 0.579 124 F N -0.274 119.676 119.950 0.001 0.000 2.603 124 F HA 0.565 5.092 4.527 0.000 0.000 0.317 124 F C 0.096 175.896 175.800 0.001 0.000 1.066 124 F CA -0.566 57.435 58.000 0.001 0.000 0.941 124 F CB 1.102 40.103 39.000 0.001 0.000 1.291 124 F HN -0.262 nan 8.300 nan 0.000 0.472 125 S N 0.719 116.543 115.700 0.206 0.000 2.521 125 S HA 0.740 5.210 4.470 0.000 0.000 0.295 125 S C -1.494 173.160 174.600 0.090 0.000 1.098 125 S CA -0.550 57.715 58.200 0.109 0.000 0.999 125 S CB 1.428 64.668 63.200 0.067 0.000 1.034 125 S HN 0.387 nan 8.310 nan 0.000 0.483 126 V N 4.042 123.991 119.914 0.059 0.000 2.370 126 V HA 0.801 4.922 4.120 0.000 0.000 0.279 126 V C 0.561 176.664 176.094 0.016 0.000 1.029 126 V CA -0.360 61.959 62.300 0.031 0.000 0.870 126 V CB 0.714 32.549 31.823 0.020 0.000 0.984 126 V HN 0.994 nan 8.190 nan 0.000 0.451 127 K N 4.151 124.555 120.400 0.007 0.000 2.378 127 K HA 0.958 5.278 4.320 0.000 0.000 0.244 127 K C -0.584 176.008 176.600 -0.014 0.000 1.039 127 K CA -1.070 55.217 56.287 -0.001 0.000 0.863 127 K CB 2.036 34.538 32.500 0.003 0.000 1.326 127 K HN 0.703 nan 8.250 nan 0.000 0.460 128 R N 0.926 121.415 120.500 -0.019 0.000 2.564 128 R HA 0.511 4.851 4.340 0.000 0.000 0.284 128 R C -1.298 174.985 176.300 -0.028 0.000 1.031 128 R CA -0.573 55.510 56.100 -0.029 0.000 0.904 128 R CB 1.129 31.405 30.300 -0.040 0.000 1.199 128 R HN 0.664 nan 8.270 nan 0.000 0.443 129 I N 5.874 126.425 120.570 -0.031 0.000 2.471 129 I HA 0.203 4.373 4.170 0.000 0.000 0.286 129 I C -1.822 174.274 176.117 -0.035 0.000 1.079 129 I CA -2.094 59.188 61.300 -0.030 0.000 1.398 129 I CB 1.286 39.267 38.000 -0.031 0.000 1.403 129 I HN 0.431 nan 8.210 nan 0.000 0.530 130 P HA -0.079 nan 4.420 nan 0.000 0.261 130 P C 0.854 178.131 177.300 -0.040 0.000 1.165 130 P CA 1.044 64.124 63.100 -0.033 0.000 0.759 130 P CB 0.426 32.110 31.700 -0.027 0.000 0.772 131 G N 2.239 111.012 108.800 -0.044 0.000 2.284 131 G HA2 -0.261 3.699 3.960 0.000 0.000 0.247 131 G HA3 -0.261 3.699 3.960 0.000 0.000 0.247 131 G C 0.184 175.048 174.900 -0.060 0.000 1.012 131 G CA -0.120 44.950 45.100 -0.050 0.000 0.618 131 G HN 0.549 nan 8.290 nan 0.000 0.521 132 K N 0.920 121.283 120.400 -0.061 0.000 2.185 132 K HA 0.477 4.797 4.320 0.000 0.000 0.271 132 K C 1.577 178.132 176.600 -0.075 0.000 1.013 132 K CA 0.330 56.575 56.287 -0.072 0.000 0.943 132 K CB 1.213 33.674 32.500 -0.066 0.000 0.998 132 K HN 0.360 nan 8.250 nan 0.000 0.468 133 S N -0.414 115.235 115.700 -0.085 0.000 2.503 133 S HA -0.045 4.425 4.470 0.000 0.000 0.217 133 S C 1.014 175.571 174.600 -0.072 0.000 0.999 133 S CA -0.149 58.001 58.200 -0.083 0.000 0.914 133 S CB -0.011 63.136 63.200 -0.089 0.000 0.782 133 S HN 0.586 nan 8.310 nan 0.000 0.520 134 S N 2.017 117.674 115.700 -0.071 0.000 2.652 134 S HA 0.668 5.138 4.470 0.000 0.000 0.267 134 S C 0.219 174.790 174.600 -0.049 0.000 1.201 134 S CA -0.099 58.069 58.200 -0.055 0.000 0.996 134 S CB 0.920 64.088 63.200 -0.054 0.000 1.054 134 S HN 0.708 nan 8.310 nan 0.000 0.561 135 S N -0.498 115.178 115.700 -0.040 0.000 2.715 135 S HA 0.772 5.242 4.470 0.000 0.000 0.307 135 S C -0.939 173.644 174.600 -0.029 0.000 1.119 135 S CA -0.932 57.247 58.200 -0.035 0.000 0.937 135 S CB 0.833 64.013 63.200 -0.034 0.000 1.150 135 S HN 0.639 nan 8.310 nan 0.000 0.521 136 I N 1.362 121.919 120.570 -0.022 0.000 2.499 136 I HA 0.452 4.622 4.170 0.000 0.000 0.288 136 I C -0.897 175.216 176.117 -0.006 0.000 1.048 136 I CA -0.812 60.479 61.300 -0.015 0.000 1.062 136 I CB 1.602 39.596 38.000 -0.010 0.000 1.238 136 I HN 0.738 nan 8.210 nan 0.000 0.426 137 I N 5.470 126.035 120.570 -0.008 0.000 2.354 137 I HA 0.424 4.594 4.170 0.000 0.000 0.292 137 I C 0.498 176.644 176.117 0.047 0.000 0.989 137 I CA -0.438 60.866 61.300 0.006 0.000 1.188 137 I CB 1.498 39.464 38.000 -0.057 0.000 1.342 137 I HN 0.661 nan 8.210 nan 0.000 0.457 138 K N 5.103 125.558 120.400 0.092 0.000 2.259 138 K HA 0.838 5.158 4.320 0.000 0.000 0.252 138 K C -0.725 175.973 176.600 0.165 0.000 0.936 138 K CA -0.521 55.826 56.287 0.099 0.000 0.810 138 K CB 1.568 34.106 32.500 0.062 0.000 1.143 138 K HN 0.951 nan 8.250 nan 0.000 0.427 139 C N -1.615 117.765 119.300 0.133 0.000 3.276 139 C HA 0.865 5.325 4.460 0.000 0.000 0.370 139 C C 0.374 175.393 174.990 0.049 0.000 1.624 139 C CA 0.115 59.201 59.018 0.114 0.000 1.179 139 C CB 1.112 28.998 27.740 0.244 0.000 1.909 139 C HN 1.212 nan 8.230 nan 0.000 0.434 140 T N -1.812 112.750 114.554 0.013 0.000 2.909 140 T HA 0.584 4.934 4.350 0.000 0.000 0.286 140 T C 1.023 175.735 174.700 0.020 0.000 1.002 140 T CA 0.464 62.567 62.100 0.004 0.000 1.074 140 T CB 1.452 70.307 68.868 -0.021 0.000 0.984 140 T HN 1.582 nan 8.240 nan 0.000 0.495 141 K N 1.308 121.718 120.400 0.016 0.000 2.160 141 K HA 0.020 4.340 4.320 0.000 0.000 0.206 141 K C 2.744 179.355 176.600 0.019 0.000 1.047 141 K CA 2.392 58.691 56.287 0.020 0.000 0.930 141 K CB -1.932 30.576 32.500 0.013 0.000 0.720 141 K HN 1.089 nan 8.250 nan 0.000 0.450 142 L N -0.517 120.712 121.223 0.009 0.000 2.017 142 L HA 0.108 4.448 4.340 0.000 0.000 0.208 142 L C 2.871 179.749 176.870 0.013 0.000 1.073 142 L CA 3.090 57.933 54.840 0.005 0.000 0.745 142 L CB -1.229 40.826 42.059 -0.007 0.000 0.894 142 L HN 0.662 nan 8.230 nan 0.000 0.432 143 M N 0.239 119.847 119.600 0.013 0.000 2.099 143 M HA 0.026 4.506 4.480 0.000 0.000 0.262 143 M C 2.700 179.052 176.300 0.088 0.000 1.067 143 M CA 2.641 57.963 55.300 0.037 0.000 1.124 143 M CB -0.665 31.935 32.600 0.001 0.000 1.353 143 M HN 0.480 nan 8.290 nan 0.000 0.410 144 R N 0.533 121.085 120.500 0.087 0.000 2.097 144 R HA -0.144 4.196 4.340 0.000 0.000 0.236 144 R C 2.016 178.350 176.300 0.056 0.000 1.135 144 R CA 3.142 59.291 56.100 0.082 0.000 0.934 144 R CB -2.723 27.614 30.300 0.062 0.000 0.846 144 R HN 0.748 nan 8.270 nan 0.000 0.431 145 D N -0.162 120.262 120.400 0.040 0.000 2.144 145 D HA -0.076 4.564 4.640 0.000 0.000 0.199 145 D C 2.486 178.804 176.300 0.031 0.000 0.984 145 D CA 2.944 56.962 54.000 0.029 0.000 0.834 145 D CB -0.636 40.177 40.800 0.021 0.000 0.955 145 D HN 0.789 nan 8.370 nan 0.000 0.465 146 K N -0.341 120.081 120.400 0.036 0.000 2.057 146 K HA 0.350 4.670 4.320 0.000 0.000 0.206 146 K C 2.770 179.397 176.600 0.046 0.000 1.050 146 K CA 1.902 58.211 56.287 0.036 0.000 0.935 146 K CB -1.602 30.919 32.500 0.035 0.000 0.715 146 K HN 1.108 nan 8.250 nan 0.000 0.439 147 L N 0.699 121.961 121.223 0.065 0.000 2.056 147 L HA 0.269 4.609 4.340 0.000 0.000 0.207 147 L C 2.508 179.401 176.870 0.038 0.000 1.078 147 L CA 2.368 57.247 54.840 0.066 0.000 0.749 147 L CB -1.977 40.139 42.059 0.094 0.000 0.901 147 L HN 0.724 nan 8.230 nan 0.000 0.433 148 E N 0.293 120.513 120.200 0.034 0.000 2.441 148 E HA 0.433 4.783 4.350 0.000 0.000 0.210 148 E C 1.637 178.248 176.600 0.019 0.000 1.306 148 E CA 0.987 57.400 56.400 0.022 0.000 1.307 148 E CB -1.246 28.467 29.700 0.020 0.000 1.297 148 E HN 0.993 nan 8.360 nan 0.000 0.440 149 R N -1.456 119.056 120.500 0.020 0.000 2.773 149 R HA 0.657 4.997 4.340 0.000 0.000 0.196 149 R C 1.390 177.700 176.300 0.016 0.000 0.938 149 R CA 1.359 57.469 56.100 0.016 0.000 1.265 149 R CB 0.245 30.555 30.300 0.017 0.000 1.668 149 R HN 1.661 nan 8.270 nan 0.000 0.583 150 G N 0.232 109.044 108.800 0.020 0.000 2.332 150 G HA2 0.348 4.308 3.960 0.000 0.000 0.265 150 G HA3 0.348 4.308 3.960 0.000 0.000 0.265 150 G C -1.390 173.525 174.900 0.026 0.000 1.329 150 G CA 0.015 45.127 45.100 0.019 0.000 0.949 150 G HN 0.982 nan 8.290 nan 0.000 0.476 151 E N -0.822 119.392 120.200 0.023 0.000 2.485 151 E HA 0.397 4.747 4.350 0.000 0.000 0.266 151 E C -0.064 176.556 176.600 0.034 0.000 1.090 151 E CA -0.093 56.324 56.400 0.028 0.000 0.987 151 E CB 0.683 30.396 29.700 0.022 0.000 0.974 151 E HN 1.142 nan 8.360 nan 0.000 0.455 152 V N 0.048 119.988 119.914 0.042 0.000 2.777 152 V HA 0.626 4.746 4.120 0.000 0.000 0.306 152 V C -0.201 175.913 176.094 0.034 0.000 1.112 152 V CA -0.326 61.998 62.300 0.041 0.000 0.917 152 V CB 1.250 33.110 31.823 0.061 0.000 1.018 152 V HN 0.912 nan 8.190 nan 0.000 0.426 153 E N 1.962 122.174 120.200 0.020 0.000 2.231 153 E HA 0.627 4.977 4.350 0.000 0.000 0.277 153 E C 0.043 176.645 176.600 0.003 0.000 0.999 153 E CA -0.183 56.224 56.400 0.013 0.000 0.827 153 E CB 1.948 31.653 29.700 0.008 0.000 1.101 153 E HN 0.577 nan 8.360 nan 0.000 0.393 154 V N 0.833 120.746 119.914 -0.001 0.000 3.379 154 V HA 0.137 4.257 4.120 0.000 0.000 0.249 154 V C -0.356 175.728 176.094 -0.018 0.000 1.184 154 V CA 0.604 62.894 62.300 -0.017 0.000 1.106 154 V CB -0.490 31.319 31.823 -0.024 0.000 0.826 154 V HN 0.977 nan 8.190 nan 0.000 0.465 155 D N 1.152 121.546 120.400 -0.010 0.000 5.989 155 D HA -0.136 4.504 4.640 0.000 0.000 0.236 155 D C -0.058 176.236 176.300 -0.011 0.000 1.693 155 D CA 0.531 54.526 54.000 -0.009 0.000 1.470 155 D CB -0.316 40.477 40.800 -0.012 0.000 0.653 155 D HN 0.270 nan 8.370 nan 0.000 0.358 156 D N 0.871 121.267 120.400 -0.007 0.000 2.354 156 D HA -0.098 4.542 4.640 0.000 0.000 0.216 156 D C 1.673 177.967 176.300 -0.009 0.000 0.970 156 D CA 0.951 54.947 54.000 -0.006 0.000 0.905 156 D CB 0.232 41.031 40.800 -0.003 0.000 0.903 156 D HN 0.248 nan 8.370 nan 0.000 0.508 157 S N -0.394 115.299 115.700 -0.010 0.000 2.357 157 S HA -0.124 4.346 4.470 0.000 0.000 0.221 157 S C 2.316 176.906 174.600 -0.016 0.000 1.031 157 S CA 1.201 59.394 58.200 -0.011 0.000 0.982 157 S CB -0.724 62.470 63.200 -0.010 0.000 0.853 157 S HN 0.525 nan 8.310 nan 0.000 0.458 158 F N 1.675 121.613 119.950 -0.020 0.000 2.046 158 F HA -0.134 4.393 4.527 0.000 0.000 0.297 158 F C 2.692 178.474 175.800 -0.030 0.000 1.123 158 F CA 1.926 59.909 58.000 -0.028 0.000 1.199 158 F CB -1.646 37.332 39.000 -0.037 0.000 0.972 158 F HN 0.153 nan 8.300 nan 0.000 0.474 159 V N 0.844 120.740 119.914 -0.029 0.000 2.250 159 V HA -0.369 3.751 4.120 0.000 0.000 0.250 159 V C 2.139 178.222 176.094 -0.019 0.000 1.060 159 V CA 2.505 64.789 62.300 -0.027 0.000 1.030 159 V CB -1.089 30.723 31.823 -0.018 0.000 0.643 159 V HN 0.636 nan 8.190 nan 0.000 0.445 160 D N 0.288 120.680 120.400 -0.014 0.000 2.149 160 D HA -0.136 4.504 4.640 0.000 0.000 0.198 160 D C 2.329 178.621 176.300 -0.012 0.000 0.990 160 D CA 1.613 55.606 54.000 -0.011 0.000 0.839 160 D CB -0.349 40.446 40.800 -0.008 0.000 0.948 160 D HN 0.674 nan 8.370 nan 0.000 0.460 161 E N 0.566 120.756 120.200 -0.015 0.000 2.333 161 E HA -0.060 4.290 4.350 0.000 0.000 0.198 161 E C 1.657 178.247 176.600 -0.017 0.000 1.007 161 E CA 1.746 58.137 56.400 -0.016 0.000 0.845 161 E CB -1.034 28.655 29.700 -0.019 0.000 0.766 161 E HN 0.488 nan 8.360 nan 0.000 0.507 162 K N -1.685 118.704 120.400 -0.019 0.000 2.896 162 K HA 0.777 5.097 4.320 0.000 0.000 0.210 162 K C 0.824 177.416 176.600 -0.013 0.000 1.116 162 K CA 1.010 57.286 56.287 -0.019 0.000 1.050 162 K CB -1.054 31.430 32.500 -0.028 0.000 0.812 162 K HN 1.924 nan 8.250 nan 0.000 0.462 163 M N 0.000 119.594 119.600 -0.010 0.000 2.572 163 M HA 0.000 4.480 4.480 0.000 0.000 0.227 163 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 163 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 163 M HN 0.000 nan 8.290 nan 0.000 0.411