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 1jiz_1_A DATA FIRST_RESID -1 DATA SEQUENCE GXFREMPGGP VWRKHYITYR INNYTPDMNR EDVDYAIRKA FQVWSNVTPL DATA SEQUENCE KFSKINTGMA DILVVFARGA HGDFHAFDGK GGILAHAFGP GSGIGGDAHF DATA SEQUENCE DEDEFWTTHS GGTNLFLTAV HEIGHSLGLG HSSDPKAVMF PTYKYVDINT DATA SEQUENCE FRLSADDIRG IQSLYGD 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.914 174.900 0.023 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 R N 1.634 122.294 120.500 0.267 0.000 2.807 2 R HA 0.558 4.898 4.340 -0.000 0.000 0.276 2 R C -1.159 175.293 176.300 0.253 0.000 0.979 2 R CA -1.038 55.147 56.100 0.141 0.000 0.928 2 R CB 2.804 33.155 30.300 0.084 0.000 1.191 2 R HN 0.898 nan 8.270 nan 0.000 0.471 3 E N 2.978 123.281 120.200 0.171 0.000 2.202 3 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 3 E C -0.480 176.149 176.600 0.048 0.000 0.951 3 E CA -0.762 55.715 56.400 0.128 0.000 0.813 3 E CB 1.421 31.191 29.700 0.116 0.000 1.151 3 E HN 0.293 nan 8.360 nan 0.000 0.398 4 M N 2.616 122.226 119.600 0.016 0.000 2.252 4 M HA 0.138 4.618 4.480 -0.000 0.000 0.333 4 M C -1.885 174.395 176.300 -0.033 0.000 1.111 4 M CA -1.452 53.832 55.300 -0.027 0.000 1.140 4 M CB -0.110 32.460 32.600 -0.050 0.000 1.538 4 M HN 0.427 nan 8.290 nan 0.000 0.448 5 P HA -0.028 nan 4.420 nan 0.000 0.262 5 P C 0.694 177.968 177.300 -0.044 0.000 1.182 5 P CA 0.925 64.001 63.100 -0.039 0.000 0.761 5 P CB 0.564 32.238 31.700 -0.043 0.000 0.795 6 G N 2.846 111.623 108.800 -0.039 0.000 2.258 6 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.233 6 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.233 6 G C 0.710 175.581 174.900 -0.049 0.000 1.006 6 G CA 0.287 45.361 45.100 -0.044 0.000 0.620 6 G HN 1.054 nan 8.290 nan 0.000 0.511 7 G N 0.399 109.171 108.800 -0.048 0.000 2.272 7 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.280 7 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.280 7 G C -0.913 173.937 174.900 -0.083 0.000 1.067 7 G CA 0.574 45.642 45.100 -0.054 0.000 0.902 7 G HN 1.336 nan 8.290 nan 0.000 0.500 8 P HA 0.532 nan 4.420 nan 0.000 0.271 8 P C 0.180 177.386 177.300 -0.155 0.000 1.216 8 P CA 0.242 63.261 63.100 -0.136 0.000 0.771 8 P CB 1.607 33.216 31.700 -0.152 0.000 0.864 9 V N -0.362 119.451 119.914 -0.167 0.000 3.114 9 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 9 V C -1.015 175.055 176.094 -0.041 0.000 1.168 9 V CA -1.357 60.889 62.300 -0.090 0.000 1.015 9 V CB 1.547 33.258 31.823 -0.187 0.000 1.050 9 V HN 0.407 nan 8.190 nan 0.000 0.433 10 W N 1.452 122.945 121.300 0.322 0.000 2.266 10 W HA 0.585 5.245 4.660 -0.000 0.000 0.317 10 W C 1.429 178.072 176.519 0.208 0.000 1.310 10 W CA -0.287 57.194 57.345 0.227 0.000 1.207 10 W CB 0.905 30.481 29.460 0.193 0.000 1.199 10 W HN 0.542 nan 8.180 nan 0.000 0.544 11 R N 1.922 122.604 120.500 0.303 0.000 2.334 11 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 11 R C 0.188 176.532 176.300 0.073 0.000 0.917 11 R CA 0.236 56.428 56.100 0.155 0.000 1.073 11 R CB -0.004 30.342 30.300 0.076 0.000 1.056 11 R HN 0.437 nan 8.270 nan 0.000 0.506 12 K N -1.429 119.050 120.400 0.131 0.000 2.400 12 K HA 0.315 4.634 4.320 -0.000 0.000 0.246 12 K C -0.203 176.362 176.600 -0.059 0.000 0.995 12 K CA -0.931 55.330 56.287 -0.043 0.000 0.840 12 K CB 1.323 33.850 32.500 0.045 0.000 1.293 12 K HN -0.186 nan 8.250 nan 0.000 0.445 13 H N -0.165 118.788 119.070 -0.194 0.000 2.604 13 H HA 0.113 4.669 4.556 -0.000 0.000 0.273 13 H C -0.254 174.797 175.328 -0.463 0.000 0.971 13 H CA 0.282 56.099 56.048 -0.385 0.000 1.249 13 H CB 0.048 29.510 29.762 -0.500 0.000 1.449 13 H HN 0.497 nan 8.280 nan 0.000 0.512 14 Y N 1.433 121.693 120.300 -0.066 0.000 2.600 14 Y HA 0.272 4.822 4.550 -0.000 0.000 0.351 14 Y C 0.230 176.023 175.900 -0.179 0.000 1.042 14 Y CA -0.320 57.702 58.100 -0.131 0.000 1.333 14 Y CB 0.175 38.588 38.460 -0.079 0.000 1.172 14 Y HN -0.124 nan 8.280 nan 0.000 0.517 15 I N 3.187 123.674 120.570 -0.138 0.000 2.441 15 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 15 I C 0.011 176.075 176.117 -0.088 0.000 0.994 15 I CA -0.773 60.404 61.300 -0.205 0.000 1.144 15 I CB 2.087 39.870 38.000 -0.361 0.000 1.314 15 I HN 0.438 nan 8.210 nan 0.000 0.445 16 T N 2.331 116.820 114.554 -0.108 0.000 2.888 16 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 16 T C -0.790 173.874 174.700 -0.060 0.000 1.017 16 T CA -0.630 61.410 62.100 -0.100 0.000 1.022 16 T CB 1.573 70.377 68.868 -0.107 0.000 1.013 16 T HN 0.524 nan 8.240 nan 0.000 0.465 17 Y N -0.225 119.960 120.300 -0.191 0.000 2.576 17 Y HA 0.847 5.397 4.550 -0.000 0.000 0.346 17 Y C -0.643 175.220 175.900 -0.061 0.000 1.018 17 Y CA -1.568 56.444 58.100 -0.146 0.000 1.050 17 Y CB 1.820 40.101 38.460 -0.299 0.000 1.280 17 Y HN 0.981 nan 8.280 nan 0.000 0.474 18 R N 2.933 123.506 120.500 0.121 0.000 2.604 18 R HA 0.596 4.936 4.340 -0.000 0.000 0.281 18 R C -2.049 174.338 176.300 0.145 0.000 1.020 18 R CA -0.772 55.353 56.100 0.041 0.000 0.899 18 R CB 1.671 31.977 30.300 0.010 0.000 1.205 18 R HN 0.961 nan 8.270 nan 0.000 0.450 19 I N 4.455 125.088 120.570 0.104 0.000 2.291 19 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 19 I C 1.126 177.237 176.117 -0.009 0.000 1.064 19 I CA -0.233 61.073 61.300 0.010 0.000 1.269 19 I CB 1.186 39.091 38.000 -0.158 0.000 1.418 19 I HN 0.749 nan 8.210 nan 0.000 0.485 20 N N 5.709 124.420 118.700 0.017 0.000 2.120 20 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 20 N C 0.129 175.674 175.510 0.059 0.000 1.024 20 N CA 1.333 54.409 53.050 0.044 0.000 0.852 20 N CB 0.265 38.780 38.487 0.046 0.000 1.003 20 N HN 0.788 nan 8.380 nan 0.000 0.424 21 N N -2.517 116.204 118.700 0.035 0.000 2.927 21 N HA 0.070 4.810 4.740 -0.000 0.000 0.248 21 N C -1.865 173.651 175.510 0.010 0.000 1.443 21 N CA -0.588 52.527 53.050 0.109 0.000 0.870 21 N CB 0.501 39.073 38.487 0.142 0.000 1.444 21 N HN -0.078 nan 8.380 nan 0.000 0.519 22 Y N -0.343 119.990 120.300 0.054 0.000 2.393 22 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 22 Y C 0.965 176.636 175.900 -0.382 0.000 0.988 22 Y CA -0.564 57.450 58.100 -0.144 0.000 1.078 22 Y CB 1.937 40.334 38.460 -0.105 0.000 1.203 22 Y HN 0.573 nan 8.280 nan 0.000 0.453 23 T N 4.972 119.017 114.554 -0.847 0.000 2.901 23 T HA 0.125 4.475 4.350 -0.000 0.000 0.301 23 T C -1.449 173.085 174.700 -0.276 0.000 1.012 23 T CA -1.546 60.137 62.100 -0.694 0.000 1.135 23 T CB 0.651 68.880 68.868 -1.065 0.000 0.936 23 T HN 0.526 nan 8.240 nan 0.000 0.539 24 P HA 0.066 nan 4.420 nan 0.000 0.241 24 P C 0.491 177.764 177.300 -0.045 0.000 1.191 24 P CA 0.414 63.484 63.100 -0.050 0.000 0.771 24 P CB 0.316 32.017 31.700 0.002 0.000 0.929 25 D N -0.209 120.131 120.400 -0.100 0.000 2.178 25 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 25 D C 1.240 177.425 176.300 -0.191 0.000 0.974 25 D CA 1.153 55.039 54.000 -0.189 0.000 0.841 25 D CB -0.089 40.384 40.800 -0.544 0.000 0.953 25 D HN 0.302 nan 8.370 nan 0.000 0.478 26 M N -0.212 119.293 119.600 -0.159 0.000 2.777 26 M HA 0.222 4.702 4.480 -0.000 0.000 0.307 26 M C -0.068 176.198 176.300 -0.056 0.000 1.228 26 M CA -0.993 54.249 55.300 -0.097 0.000 0.871 26 M CB 1.885 34.432 32.600 -0.088 0.000 1.721 26 M HN -0.327 nan 8.290 nan 0.000 0.487 27 N N 0.398 119.080 118.700 -0.031 0.000 2.520 27 N HA 0.134 4.874 4.740 -0.000 0.000 0.273 27 N C 0.728 176.220 175.510 -0.029 0.000 1.155 27 N CA 0.141 53.172 53.050 -0.032 0.000 0.967 27 N CB 0.995 39.469 38.487 -0.023 0.000 1.092 27 N HN 0.572 nan 8.380 nan 0.000 0.457 28 R N 1.838 122.283 120.500 -0.092 0.000 2.134 28 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 28 R C 1.036 177.314 176.300 -0.036 0.000 1.143 28 R CA 2.080 58.063 56.100 -0.195 0.000 0.957 28 R CB -0.145 29.901 30.300 -0.423 0.000 0.867 28 R HN 0.804 nan 8.270 nan 0.000 0.441 29 E N -0.051 120.139 120.200 -0.016 0.000 2.208 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 29 E C 1.192 177.860 176.600 0.114 0.000 0.988 29 E CA 0.918 57.351 56.400 0.056 0.000 0.828 29 E CB -0.285 29.433 29.700 0.030 0.000 0.763 29 E HN 0.395 nan 8.360 nan 0.000 0.478 30 D N 1.236 121.679 120.400 0.072 0.000 2.178 30 D HA -0.065 4.574 4.640 -0.000 0.000 0.202 30 D C 2.162 178.548 176.300 0.144 0.000 0.974 30 D CA 0.727 54.774 54.000 0.078 0.000 0.841 30 D CB 0.028 40.836 40.800 0.014 0.000 0.953 30 D HN 0.060 nan 8.370 nan 0.000 0.478 31 V N 1.528 121.532 119.914 0.151 0.000 2.307 31 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 31 V C 1.928 178.148 176.094 0.210 0.000 1.045 31 V CA 1.631 64.032 62.300 0.169 0.000 1.024 31 V CB -0.363 31.616 31.823 0.260 0.000 0.651 31 V HN 0.080 nan 8.190 nan 0.000 0.449 32 D N -1.061 119.512 120.400 0.289 0.000 2.123 32 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 32 D C 1.933 178.367 176.300 0.222 0.000 0.992 32 D CA 1.656 55.822 54.000 0.277 0.000 0.833 32 D CB -0.274 40.687 40.800 0.268 0.000 0.954 32 D HN 0.562 nan 8.370 nan 0.000 0.455 33 Y N 1.687 122.048 120.300 0.101 0.000 2.097 33 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 33 Y C 2.373 178.306 175.900 0.056 0.000 1.152 33 Y CA 2.022 60.160 58.100 0.064 0.000 1.136 33 Y CB -0.470 38.003 38.460 0.020 0.000 0.975 33 Y HN -0.043 nan 8.280 nan 0.000 0.498 34 A N 0.257 123.213 122.820 0.227 0.000 1.869 34 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 34 A C 2.115 179.756 177.584 0.096 0.000 1.203 34 A CA 2.528 54.667 52.037 0.170 0.000 0.638 34 A CB -1.274 17.809 19.000 0.138 0.000 0.831 34 A HN 0.502 nan 8.150 nan 0.000 0.450 35 I N -0.574 120.011 120.570 0.025 0.000 2.226 35 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 35 I C 2.542 178.662 176.117 0.006 0.000 1.100 35 I CA 1.677 62.939 61.300 -0.064 0.000 1.374 35 I CB -0.537 37.444 38.000 -0.032 0.000 1.057 35 I HN 0.383 nan 8.210 nan 0.000 0.413 36 R N 0.641 121.195 120.500 0.089 0.000 2.083 36 R HA -0.197 4.142 4.340 -0.000 0.000 0.237 36 R C 2.156 178.489 176.300 0.055 0.000 1.137 36 R CA 1.406 57.585 56.100 0.133 0.000 0.951 36 R CB -0.045 30.296 30.300 0.069 0.000 0.851 36 R HN 0.139 nan 8.270 nan 0.000 0.434 37 K N 0.136 120.485 120.400 -0.085 0.000 2.148 37 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 37 K C 1.915 178.614 176.600 0.165 0.000 1.050 37 K CA 1.229 57.480 56.287 -0.060 0.000 0.942 37 K CB -0.269 32.058 32.500 -0.289 0.000 0.724 37 K HN 0.285 nan 8.250 nan 0.000 0.446 38 A N 0.217 123.123 122.820 0.143 0.000 1.898 38 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 38 A C 2.121 179.639 177.584 -0.109 0.000 1.181 38 A CA 1.033 53.043 52.037 -0.044 0.000 0.620 38 A CB -0.667 18.172 19.000 -0.270 0.000 0.819 38 A HN 0.201 nan 8.150 nan 0.000 0.442 39 F N -0.186 119.710 119.950 -0.090 0.000 2.146 39 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 39 F C 2.682 178.557 175.800 0.125 0.000 1.096 39 F CA 1.718 59.619 58.000 -0.166 0.000 1.275 39 F CB -0.195 38.565 39.000 -0.400 0.000 1.008 39 F HN 0.322 nan 8.300 nan 0.000 0.480 40 Q N 0.475 120.449 119.800 0.290 0.000 2.135 40 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 40 Q C 2.179 178.276 176.000 0.161 0.000 0.981 40 Q CA 1.810 57.751 55.803 0.231 0.000 0.856 40 Q CB -0.210 28.607 28.738 0.131 0.000 0.902 40 Q HN 0.289 nan 8.270 nan 0.000 0.425 41 V N -0.236 119.718 119.914 0.067 0.000 2.453 41 V HA -0.271 3.848 4.120 -0.000 0.000 0.252 41 V C 1.391 177.361 176.094 -0.206 0.000 1.068 41 V CA 2.058 64.291 62.300 -0.111 0.000 1.070 41 V CB -0.606 31.057 31.823 -0.267 0.000 0.664 41 V HN 0.517 nan 8.190 nan 0.000 0.461 42 W N -0.799 120.588 121.300 0.146 0.000 2.704 42 W HA 0.051 4.711 4.660 -0.000 0.000 0.266 42 W C 2.645 179.292 176.519 0.214 0.000 1.266 42 W CA 0.630 58.081 57.345 0.176 0.000 1.377 42 W CB -0.331 29.242 29.460 0.188 0.000 1.082 42 W HN 0.026 nan 8.180 nan 0.000 0.608 43 S N 0.552 116.529 115.700 0.462 0.000 2.368 43 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 43 S C 1.290 175.959 174.600 0.115 0.000 1.029 43 S CA 1.499 59.846 58.200 0.246 0.000 0.988 43 S CB -0.712 62.630 63.200 0.237 0.000 0.838 43 S HN 0.405 nan 8.310 nan 0.000 0.462 44 N N 1.067 119.833 118.700 0.109 0.000 2.272 44 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 44 N C 1.198 176.728 175.510 0.034 0.000 1.014 44 N CA 1.395 54.475 53.050 0.050 0.000 0.870 44 N CB -0.093 38.411 38.487 0.027 0.000 0.975 44 N HN 0.427 nan 8.380 nan 0.000 0.433 45 V N -2.855 117.096 119.914 0.062 0.000 3.276 45 V HA 0.314 4.433 4.120 -0.000 0.000 0.319 45 V C 0.240 176.376 176.094 0.070 0.000 1.427 45 V CA -0.227 62.106 62.300 0.055 0.000 1.102 45 V CB -0.205 31.650 31.823 0.054 0.000 1.020 45 V HN 0.144 nan 8.190 nan 0.000 0.456 46 T N -3.490 111.093 114.554 0.047 0.000 2.787 46 T HA 0.563 4.913 4.350 -0.000 0.000 0.297 46 T C -2.783 171.842 174.700 -0.125 0.000 1.221 46 T CA -0.825 61.274 62.100 -0.002 0.000 1.006 46 T CB 1.723 70.606 68.868 0.025 0.000 1.328 46 T HN -0.019 nan 8.240 nan 0.000 0.509 47 P HA 0.271 nan 4.420 nan 0.000 0.253 47 P C 0.049 176.990 177.300 -0.599 0.000 1.260 47 P CA -0.184 62.645 63.100 -0.452 0.000 0.800 47 P CB -0.012 31.302 31.700 -0.645 0.000 1.162 48 L N 0.461 121.393 121.223 -0.484 0.000 2.371 48 L HA 0.264 4.603 4.340 -0.000 0.000 0.272 48 L C 0.757 177.247 176.870 -0.633 0.000 1.124 48 L CA -0.013 54.461 54.840 -0.610 0.000 0.816 48 L CB 0.436 42.059 42.059 -0.728 0.000 1.129 48 L HN -0.185 nan 8.230 nan 0.000 0.448 49 K N 3.349 123.333 120.400 -0.694 0.000 2.507 49 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 49 K C -1.499 174.778 176.600 -0.538 0.000 0.943 49 K CA -0.476 55.546 56.287 -0.442 0.000 0.808 49 K CB 1.954 34.385 32.500 -0.116 0.000 1.142 49 K HN 0.168 nan 8.250 nan 0.000 0.426 50 F N 0.825 120.758 119.950 -0.028 0.000 2.436 50 F HA 0.374 4.901 4.527 -0.000 0.000 0.340 50 F C 0.587 176.360 175.800 -0.046 0.000 1.113 50 F CA -0.725 57.207 58.000 -0.112 0.000 1.022 50 F CB 2.116 40.941 39.000 -0.291 0.000 1.128 50 F HN 0.275 nan 8.300 nan 0.000 0.466 51 S N 3.417 119.154 115.700 0.062 0.000 2.561 51 S HA 0.375 4.845 4.470 -0.000 0.000 0.303 51 S C -0.777 173.588 174.600 -0.392 0.000 1.110 51 S CA -0.864 57.287 58.200 -0.082 0.000 1.034 51 S CB 0.795 63.945 63.200 -0.083 0.000 1.010 51 S HN 0.675 nan 8.310 nan 0.000 0.482 52 K N 5.234 125.281 120.400 -0.588 0.000 2.298 52 K HA 0.505 4.824 4.320 -0.000 0.000 0.280 52 K C -0.195 176.136 176.600 -0.448 0.000 1.032 52 K CA -0.430 55.272 56.287 -0.975 0.000 0.958 52 K CB 0.312 32.373 32.500 -0.731 0.000 0.978 52 K HN 0.739 nan 8.250 nan 0.000 0.472 53 I N 0.772 121.112 120.570 -0.383 0.000 2.828 53 I HA 0.337 4.507 4.170 -0.000 0.000 0.302 53 I C -0.518 175.525 176.117 -0.122 0.000 1.101 53 I CA -0.876 60.309 61.300 -0.191 0.000 1.031 53 I CB 2.387 40.300 38.000 -0.145 0.000 1.231 53 I HN 0.698 nan 8.210 nan 0.000 0.427 54 N N 1.229 119.891 118.700 -0.063 0.000 2.294 54 N HA 0.102 4.842 4.740 -0.000 0.000 0.186 54 N C -0.360 175.149 175.510 -0.003 0.000 1.107 54 N CA 0.243 53.284 53.050 -0.015 0.000 0.884 54 N CB 0.718 39.207 38.487 0.002 0.000 1.030 54 N HN 0.870 nan 8.380 nan 0.000 0.482 55 T N -1.988 112.556 114.554 -0.016 0.000 2.903 55 T HA 0.738 5.088 4.350 -0.000 0.000 0.299 55 T C 0.143 174.835 174.700 -0.013 0.000 1.093 55 T CA -0.338 61.758 62.100 -0.007 0.000 1.002 55 T CB 2.502 71.367 68.868 -0.005 0.000 1.127 55 T HN 0.191 nan 8.240 nan 0.000 0.488 56 G N 1.625 110.423 108.800 -0.004 0.000 2.631 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.504 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.504 56 G C -0.750 174.152 174.900 0.003 0.000 1.306 56 G CA -0.722 44.375 45.100 -0.004 0.000 0.897 56 G HN 0.902 nan 8.290 nan 0.000 0.520 57 M N 0.938 120.543 119.600 0.008 0.000 2.084 57 M HA 0.610 5.090 4.480 -0.000 0.000 0.351 57 M C 0.747 177.058 176.300 0.018 0.000 1.240 57 M CA -0.339 54.974 55.300 0.021 0.000 1.083 57 M CB 0.407 33.025 32.600 0.029 0.000 1.593 57 M HN 1.342 nan 8.290 nan 0.000 0.463 58 A N 2.953 125.787 122.820 0.024 0.000 2.279 58 A HA 0.411 4.731 4.320 -0.000 0.000 0.303 58 A C 0.740 178.355 177.584 0.052 0.000 1.108 58 A CA -0.554 51.492 52.037 0.015 0.000 0.830 58 A CB 0.629 19.635 19.000 0.010 0.000 1.106 58 A HN 0.823 nan 8.150 nan 0.000 0.493 59 D N 0.027 120.438 120.400 0.017 0.000 2.149 59 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 59 D C 0.162 176.547 176.300 0.143 0.000 0.972 59 D CA 1.603 55.626 54.000 0.039 0.000 0.835 59 D CB 0.081 40.712 40.800 -0.282 0.000 0.966 59 D HN 0.483 nan 8.370 nan 0.000 0.476 60 I N 1.427 122.061 120.570 0.107 0.000 2.410 60 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 60 I C -0.852 175.398 176.117 0.221 0.000 1.009 60 I CA -0.843 60.582 61.300 0.207 0.000 1.111 60 I CB 2.326 40.463 38.000 0.229 0.000 1.262 60 I HN -0.194 nan 8.210 nan 0.000 0.443 61 L N 8.153 129.504 121.223 0.213 0.000 2.295 61 L HA 0.534 4.874 4.340 -0.000 0.000 0.285 61 L C -0.619 176.382 176.870 0.218 0.000 1.035 61 L CA -0.349 54.608 54.840 0.194 0.000 0.806 61 L CB 1.673 43.829 42.059 0.161 0.000 1.214 61 L HN 0.274 nan 8.230 nan 0.000 0.426 62 V N 6.005 126.029 119.914 0.185 0.000 2.370 62 V HA 0.651 4.771 4.120 -0.000 0.000 0.279 62 V C -0.415 175.695 176.094 0.028 0.000 1.029 62 V CA -0.344 62.038 62.300 0.137 0.000 0.870 62 V CB 1.634 33.512 31.823 0.092 0.000 0.984 62 V HN 0.646 nan 8.190 nan 0.000 0.451 63 V N 5.224 125.138 119.914 -0.001 0.000 2.971 63 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 63 V C -1.662 174.294 176.094 -0.230 0.000 1.130 63 V CA -0.695 61.551 62.300 -0.091 0.000 0.964 63 V CB 2.317 34.084 31.823 -0.093 0.000 1.029 63 V HN 0.573 nan 8.190 nan 0.000 0.427 64 F N 4.674 124.619 119.950 -0.008 0.000 2.388 64 F HA 0.907 5.434 4.527 -0.000 0.000 0.358 64 F C 0.616 176.415 175.800 -0.002 0.000 1.122 64 F CA 0.299 58.296 58.000 -0.005 0.000 1.056 64 F CB 1.726 40.683 39.000 -0.072 0.000 1.155 64 F HN 0.944 nan 8.300 nan 0.000 0.461 65 A N 4.210 127.112 122.820 0.137 0.000 2.469 65 A HA 0.868 5.187 4.320 -0.000 0.000 0.299 65 A C -1.076 176.649 177.584 0.234 0.000 1.098 65 A CA -0.934 51.144 52.037 0.068 0.000 0.737 65 A CB 1.825 20.630 19.000 -0.326 0.000 1.312 65 A HN 0.727 nan 8.150 nan 0.000 0.414 66 R N 0.289 120.931 120.500 0.238 0.000 2.562 66 R HA 0.539 4.879 4.340 -0.000 0.000 0.298 66 R C 0.976 177.478 176.300 0.337 0.000 0.961 66 R CA 0.738 57.006 56.100 0.279 0.000 0.881 66 R CB 1.470 31.880 30.300 0.183 0.000 1.159 66 R HN 1.855 nan 8.270 nan 0.000 0.450 67 G N 2.343 111.366 108.800 0.372 0.000 2.632 67 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.322 67 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.322 67 G C -0.291 174.800 174.900 0.318 0.000 1.326 67 G CA 0.202 45.487 45.100 0.308 0.000 0.986 67 G HN 0.850 nan 8.290 nan 0.000 0.541 68 A N 1.357 124.277 122.820 0.167 0.000 2.451 68 A HA 0.540 4.860 4.320 -0.000 0.000 0.266 68 A C 0.787 178.411 177.584 0.067 0.000 1.119 68 A CA 0.981 53.043 52.037 0.042 0.000 0.786 68 A CB -0.287 18.714 19.000 0.003 0.000 1.061 68 A HN 1.612 nan 8.150 nan 0.000 0.503 69 H N 2.196 121.240 119.070 -0.043 0.000 2.651 69 H HA 0.397 4.952 4.556 -0.000 0.000 0.241 69 H C 0.706 175.971 175.328 -0.106 0.000 1.225 69 H CA 0.018 56.033 56.048 -0.054 0.000 0.942 69 H CB -0.481 29.259 29.762 -0.037 0.000 1.996 69 H HN 1.415 nan 8.280 nan 0.000 0.600 70 G N 2.672 111.300 108.800 -0.288 0.000 2.137 70 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 70 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 70 G C 0.085 174.730 174.900 -0.424 0.000 1.002 70 G CA 0.526 45.427 45.100 -0.331 0.000 0.702 70 G HN 0.648 nan 8.290 nan 0.000 0.515 71 D N -1.620 118.485 120.400 -0.492 0.000 2.562 71 D HA 0.263 4.903 4.640 -0.000 0.000 0.246 71 D C 1.019 177.297 176.300 -0.037 0.000 1.347 71 D CA -0.318 53.501 54.000 -0.302 0.000 0.800 71 D CB -0.834 39.885 40.800 -0.135 0.000 1.111 71 D HN 0.756 nan 8.370 nan 0.000 0.508 72 F N -0.033 119.910 119.950 -0.012 0.000 2.953 72 F HA -0.233 4.294 4.527 -0.001 0.000 0.292 72 F C -0.328 175.447 175.800 -0.043 0.000 0.747 72 F CA 0.496 58.490 58.000 -0.010 0.000 1.222 72 F CB -2.369 36.627 39.000 -0.008 0.000 1.457 72 F HN 0.220 nan 8.300 nan 0.000 0.383 73 H N -0.237 118.798 119.070 -0.060 0.000 2.423 73 H HA 0.686 5.242 4.556 -0.000 0.000 0.237 73 H C 0.229 175.505 175.328 -0.086 0.000 1.391 73 H CA -0.288 55.742 56.048 -0.030 0.000 1.453 73 H CB 0.498 30.204 29.762 -0.093 0.000 1.484 73 H HN 0.305 nan 8.280 nan 0.000 0.505 74 A N 2.338 125.164 122.820 0.011 0.000 2.425 74 A HA 0.324 4.644 4.320 -0.000 0.000 0.249 74 A C -0.112 177.562 177.584 0.151 0.000 1.084 74 A CA -0.199 51.853 52.037 0.024 0.000 0.781 74 A CB 0.020 19.053 19.000 0.054 0.000 1.019 74 A HN 0.574 nan 8.150 nan 0.000 0.490 75 F N 0.351 120.480 119.950 0.297 0.000 2.378 75 F HA 0.218 4.745 4.527 -0.000 0.000 0.319 75 F C 1.123 177.004 175.800 0.136 0.000 1.155 75 F CA -0.280 57.840 58.000 0.199 0.000 1.157 75 F CB 1.150 40.245 39.000 0.159 0.000 1.252 75 F HN 0.735 nan 8.300 nan 0.000 0.550 76 D N 0.119 120.720 120.400 0.334 0.000 2.501 76 D HA 0.337 4.977 4.640 -0.000 0.000 0.226 76 D C 0.504 176.876 176.300 0.121 0.000 1.198 76 D CA 0.092 54.204 54.000 0.186 0.000 0.830 76 D CB 0.090 40.977 40.800 0.146 0.000 1.014 76 D HN 0.760 nan 8.370 nan 0.000 0.496 77 G N 0.851 109.724 108.800 0.122 0.000 2.796 77 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.571 77 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.571 77 G C -0.478 174.431 174.900 0.016 0.000 1.370 77 G CA -0.569 44.572 45.100 0.067 0.000 0.856 77 G HN 0.477 nan 8.290 nan 0.000 0.538 78 K N 0.665 121.059 120.400 -0.009 0.000 2.484 78 K HA 0.472 4.792 4.320 -0.000 0.000 0.280 78 K C 1.092 177.662 176.600 -0.050 0.000 1.013 78 K CA 1.534 57.790 56.287 -0.051 0.000 1.029 78 K CB -0.237 32.233 32.500 -0.050 0.000 0.902 78 K HN 2.514 nan 8.250 nan 0.000 0.481 79 G N 2.185 110.935 108.800 -0.084 0.000 2.631 79 G HA2 0.150 4.110 3.960 -0.000 0.000 0.504 79 G HA3 0.150 4.110 3.960 -0.000 0.000 0.504 79 G C 0.433 175.308 174.900 -0.041 0.000 1.306 79 G CA -0.459 44.602 45.100 -0.065 0.000 0.897 79 G HN 1.267 nan 8.290 nan 0.000 0.520 80 G N -0.551 108.238 108.800 -0.018 0.000 2.660 80 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.321 80 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.321 80 G C 0.830 175.738 174.900 0.014 0.000 1.246 80 G CA 0.970 46.078 45.100 0.013 0.000 1.000 80 G HN 1.810 nan 8.290 nan 0.000 0.550 81 I N 2.281 122.888 120.570 0.062 0.000 2.598 81 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 81 I C 1.729 177.834 176.117 -0.020 0.000 1.140 81 I CA -0.003 61.353 61.300 0.092 0.000 1.420 81 I CB 0.606 38.756 38.000 0.249 0.000 1.387 81 I HN 0.403 nan 8.210 nan 0.000 0.553 82 L N 6.004 127.213 121.223 -0.023 0.000 2.269 82 L HA 0.402 4.742 4.340 -0.000 0.000 0.200 82 L C 0.858 177.714 176.870 -0.022 0.000 1.069 82 L CA 0.363 55.174 54.840 -0.049 0.000 0.804 82 L CB -0.134 41.911 42.059 -0.023 0.000 0.987 82 L HN 0.795 nan 8.230 nan 0.000 0.468 83 A N -1.110 121.711 122.820 0.003 0.000 2.566 83 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 83 A C -1.591 176.029 177.584 0.061 0.000 1.071 83 A CA -0.531 51.441 52.037 -0.108 0.000 0.658 83 A CB 1.046 19.838 19.000 -0.347 0.000 1.285 83 A HN 0.383 nan 8.150 nan 0.000 0.427 84 H N -1.367 117.705 119.070 0.002 0.000 3.064 84 H HA 0.857 5.413 4.556 -0.000 0.000 0.352 84 H C -0.717 174.359 175.328 -0.420 0.000 1.260 84 H CA -0.596 55.351 56.048 -0.168 0.000 1.160 84 H CB 1.593 31.265 29.762 -0.150 0.000 1.879 84 H HN 1.572 nan 8.280 nan 0.000 0.544 85 A N 1.597 124.171 122.820 -0.411 0.000 2.564 85 A HA 0.709 5.028 4.320 -0.000 0.000 0.288 85 A C -1.972 175.096 177.584 -0.860 0.000 1.164 85 A CA -0.808 50.954 52.037 -0.457 0.000 0.712 85 A CB 1.642 20.550 19.000 -0.154 0.000 1.303 85 A HN 0.417 nan 8.150 nan 0.000 0.418 86 F N -0.015 119.802 119.950 -0.221 0.000 2.546 86 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 86 F C 1.149 176.877 175.800 -0.119 0.000 1.076 86 F CA -0.325 57.545 58.000 -0.217 0.000 0.928 86 F CB 1.744 40.597 39.000 -0.245 0.000 1.189 86 F HN 0.806 nan 8.300 nan 0.000 0.465 87 G N 1.271 110.074 108.800 0.004 0.000 2.664 87 G HA2 0.354 4.314 3.960 -0.000 0.000 0.242 87 G HA3 0.354 4.314 3.960 -0.000 0.000 0.242 87 G C -2.752 172.070 174.900 -0.131 0.000 1.225 87 G CA -1.150 43.919 45.100 -0.051 0.000 0.849 87 G HN 0.336 nan 8.290 nan 0.000 0.581 88 P HA 0.332 nan 4.420 nan 0.000 0.264 88 P C 0.507 177.366 177.300 -0.735 0.000 1.179 88 P CA 1.139 63.648 63.100 -0.987 0.000 0.763 88 P CB 0.873 31.805 31.700 -1.280 0.000 0.806 89 G N 0.647 108.937 108.800 -0.851 0.000 2.339 89 G HA2 0.364 4.323 3.960 -0.000 0.000 0.302 89 G HA3 0.364 4.323 3.960 -0.000 0.000 0.302 89 G C -0.853 173.948 174.900 -0.166 0.000 1.425 89 G CA -0.402 44.467 45.100 -0.385 0.000 0.899 89 G HN 0.540 nan 8.290 nan 0.000 0.619 90 S N -0.440 115.232 115.700 -0.048 0.000 2.645 90 S HA 0.869 5.339 4.470 -0.000 0.000 0.266 90 S C 1.323 175.936 174.600 0.022 0.000 1.258 90 S CA 0.852 59.083 58.200 0.052 0.000 0.990 90 S CB 1.289 64.519 63.200 0.051 0.000 0.967 90 S HN 2.874 nan 8.310 nan 0.000 0.556 91 G N 1.079 109.904 108.800 0.042 0.000 2.527 91 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.262 91 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.262 91 G C 0.556 175.449 174.900 -0.011 0.000 1.153 91 G CA 0.119 45.222 45.100 0.004 0.000 0.954 91 G HN 1.181 nan 8.290 nan 0.000 0.552 92 I N 3.184 123.692 120.570 -0.104 0.000 2.756 92 I HA 0.198 4.368 4.170 -0.000 0.000 0.262 92 I C 1.977 178.010 176.117 -0.139 0.000 1.225 92 I CA 1.172 62.346 61.300 -0.210 0.000 1.472 92 I CB -0.782 36.896 38.000 -0.537 0.000 1.094 92 I HN 0.829 nan 8.210 nan 0.000 0.454 93 G N 0.372 109.136 108.800 -0.059 0.000 2.178 93 G HA2 0.241 4.201 3.960 -0.000 0.000 0.244 93 G HA3 0.241 4.201 3.960 -0.000 0.000 0.244 93 G C 1.048 176.074 174.900 0.210 0.000 1.213 93 G CA 0.260 45.373 45.100 0.022 0.000 0.912 93 G HN 0.696 nan 8.290 nan 0.000 0.474 94 G N 2.262 111.228 108.800 0.275 0.000 2.225 94 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.254 94 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.254 94 G C 0.271 175.366 174.900 0.324 0.000 0.988 94 G CA 0.418 45.801 45.100 0.472 0.000 0.625 94 G HN 0.823 nan 8.290 nan 0.000 0.527 95 D N 1.070 121.626 120.400 0.260 0.000 2.372 95 D HA 0.590 5.230 4.640 -0.000 0.000 0.243 95 D C 0.496 176.888 176.300 0.154 0.000 1.121 95 D CA 1.121 55.253 54.000 0.219 0.000 0.898 95 D CB 1.338 42.251 40.800 0.188 0.000 1.202 95 D HN 0.867 nan 8.370 nan 0.000 0.428 96 A N 2.565 125.464 122.820 0.133 0.000 2.319 96 A HA 0.456 4.776 4.320 -0.000 0.000 0.310 96 A C -0.965 176.630 177.584 0.019 0.000 1.152 96 A CA -0.649 51.357 52.037 -0.053 0.000 0.783 96 A CB 0.553 19.493 19.000 -0.099 0.000 1.184 96 A HN 0.669 nan 8.150 nan 0.000 0.474 97 H N 0.982 119.928 119.070 -0.207 0.000 2.469 97 H HA 0.572 5.128 4.556 -0.000 0.000 0.342 97 H C -1.526 173.486 175.328 -0.527 0.000 1.115 97 H CA -0.509 55.440 56.048 -0.165 0.000 1.204 97 H CB 1.759 31.618 29.762 0.162 0.000 1.492 97 H HN 0.576 nan 8.280 nan 0.000 0.499 98 F N 0.985 120.823 119.950 -0.187 0.000 2.493 98 F HA 0.085 4.612 4.527 -0.000 0.000 0.329 98 F C 0.342 175.955 175.800 -0.312 0.000 1.126 98 F CA -1.066 56.702 58.000 -0.386 0.000 0.937 98 F CB 1.248 39.633 39.000 -1.025 0.000 1.146 98 F HN 0.513 nan 8.300 nan 0.000 0.442 99 D N 2.595 122.646 120.400 -0.582 0.000 2.389 99 D HA -0.066 4.574 4.640 -0.000 0.000 0.263 99 D C 1.051 177.463 176.300 0.187 0.000 1.255 99 D CA 0.473 53.994 54.000 -0.799 0.000 0.914 99 D CB 0.873 41.084 40.800 -0.982 0.000 1.116 99 D HN 0.622 nan 8.370 nan 0.000 0.502 100 E N 2.515 122.856 120.200 0.235 0.000 2.478 100 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 100 E C 0.588 177.310 176.600 0.203 0.000 1.046 100 E CA 0.693 57.312 56.400 0.365 0.000 0.870 100 E CB 0.167 30.027 29.700 0.267 0.000 0.818 100 E HN 0.396 nan 8.360 nan 0.000 0.527 101 D N 0.347 120.802 120.400 0.091 0.000 2.349 101 D HA -0.025 4.614 4.640 -0.000 0.000 0.224 101 D C -0.048 176.220 176.300 -0.054 0.000 1.029 101 D CA 0.370 54.390 54.000 0.034 0.000 0.879 101 D CB 0.210 41.029 40.800 0.031 0.000 0.906 101 D HN 0.177 nan 8.370 nan 0.000 0.528 102 E N -0.111 119.992 120.200 -0.162 0.000 2.280 102 E HA 0.182 4.531 4.350 -0.000 0.000 0.264 102 E C -0.506 175.803 176.600 -0.485 0.000 1.064 102 E CA -0.711 55.428 56.400 -0.435 0.000 0.900 102 E CB 0.944 30.123 29.700 -0.868 0.000 1.123 102 E HN -0.071 nan 8.360 nan 0.000 0.418 103 F N 1.699 121.291 119.950 -0.597 0.000 2.334 103 F HA 0.266 4.793 4.527 -0.000 0.000 0.367 103 F C -0.864 174.643 175.800 -0.488 0.000 1.115 103 F CA -1.117 56.639 58.000 -0.406 0.000 1.116 103 F CB 0.303 39.170 39.000 -0.221 0.000 1.230 103 F HN 0.296 nan 8.300 nan 0.000 0.484 104 W N 5.319 126.315 121.300 -0.506 0.000 2.266 104 W HA 0.440 5.100 4.660 -0.000 0.000 0.317 104 W C 0.235 176.446 176.519 -0.513 0.000 1.310 104 W CA -0.323 56.797 57.345 -0.375 0.000 1.207 104 W CB 1.017 30.328 29.460 -0.248 0.000 1.199 104 W HN 0.581 nan 8.180 nan 0.000 0.544 105 T N -2.111 112.419 114.554 -0.040 0.000 2.901 105 T HA 0.365 4.714 4.350 -0.000 0.000 0.293 105 T C 0.836 175.574 174.700 0.063 0.000 1.084 105 T CA -0.351 61.734 62.100 -0.024 0.000 1.008 105 T CB 1.562 70.466 68.868 0.060 0.000 1.170 105 T HN 0.433 nan 8.240 nan 0.000 0.509 106 T N -1.732 112.831 114.554 0.016 0.000 3.067 106 T HA 0.160 4.509 4.350 -0.000 0.000 0.261 106 T C 0.734 175.219 174.700 -0.358 0.000 1.110 106 T CA 0.831 62.853 62.100 -0.129 0.000 1.113 106 T CB -0.474 68.295 68.868 -0.166 0.000 0.917 106 T HN 0.818 nan 8.240 nan 0.000 0.499 107 H N 1.120 120.283 119.070 0.154 0.000 5.156 107 H HA 0.519 5.074 4.556 -0.000 0.000 0.174 107 H C 1.393 176.773 175.328 0.086 0.000 1.325 107 H CA 0.170 56.335 56.048 0.194 0.000 0.402 107 H CB 0.492 30.304 29.762 0.083 0.000 1.600 107 H HN 0.225 nan 8.280 nan 0.000 0.311 108 S N 0.066 115.704 115.700 -0.104 0.000 2.650 108 S HA 0.187 4.657 4.470 -0.000 0.000 0.240 108 S C 1.789 176.330 174.600 -0.098 0.000 1.007 108 S CA 0.137 58.120 58.200 -0.362 0.000 0.984 108 S CB 0.184 62.756 63.200 -1.046 0.000 0.910 108 S HN 0.609 nan 8.310 nan 0.000 0.509 109 G N 1.070 109.887 108.800 0.028 0.000 2.479 109 G HA2 0.369 4.329 3.960 -0.000 0.000 0.220 109 G HA3 0.369 4.329 3.960 -0.000 0.000 0.220 109 G C 0.715 175.688 174.900 0.122 0.000 1.115 109 G CA 0.746 45.895 45.100 0.081 0.000 0.757 109 G HN 0.835 nan 8.290 nan 0.000 0.560 110 G N -1.466 107.409 108.800 0.125 0.000 3.319 110 G HA2 0.407 4.367 3.960 -0.000 0.000 0.158 110 G HA3 0.407 4.367 3.960 -0.000 0.000 0.158 110 G C -0.972 173.911 174.900 -0.028 0.000 1.205 110 G CA 0.156 45.305 45.100 0.082 0.000 1.252 110 G HN 0.086 nan 8.290 nan 0.000 0.668 111 T N 2.205 116.634 114.554 -0.209 0.000 2.749 111 T HA 0.355 4.705 4.350 -0.000 0.000 0.287 111 T C -0.011 174.721 174.700 0.053 0.000 0.970 111 T CA -0.416 61.497 62.100 -0.312 0.000 0.980 111 T CB 0.831 69.198 68.868 -0.834 0.000 0.924 111 T HN 0.404 nan 8.240 nan 0.000 0.456 112 N N 3.670 122.585 118.700 0.358 0.000 2.438 112 N HA -0.013 4.727 4.740 -0.000 0.000 0.267 112 N C 1.052 176.849 175.510 0.477 0.000 1.222 112 N CA -0.376 52.945 53.050 0.451 0.000 0.930 112 N CB 0.598 39.425 38.487 0.566 0.000 1.083 112 N HN 0.427 nan 8.380 nan 0.000 0.476 113 L N 7.095 128.574 121.223 0.427 0.000 1.970 113 L HA -0.144 4.195 4.340 -0.000 0.000 0.212 113 L C 1.939 178.870 176.870 0.102 0.000 1.071 113 L CA 1.812 56.786 54.840 0.224 0.000 0.751 113 L CB -1.226 40.860 42.059 0.045 0.000 0.889 113 L HN 0.665 nan 8.230 nan 0.000 0.432 114 F N -0.049 119.896 119.950 -0.009 0.000 2.032 114 F HA -0.324 4.203 4.527 -0.000 0.000 0.297 114 F C 2.201 177.936 175.800 -0.109 0.000 1.125 114 F CA 2.371 60.319 58.000 -0.086 0.000 1.202 114 F CB -0.888 38.057 39.000 -0.091 0.000 0.958 114 F HN 0.106 nan 8.300 nan 0.000 0.491 115 L N -0.279 120.703 121.223 -0.402 0.000 2.013 115 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 115 L C 2.413 179.166 176.870 -0.195 0.000 1.073 115 L CA 2.157 56.675 54.840 -0.536 0.000 0.753 115 L CB -1.258 40.679 42.059 -0.204 0.000 0.890 115 L HN 0.281 nan 8.230 nan 0.000 0.432 116 T N -0.242 114.392 114.554 0.133 0.000 2.684 116 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 116 T C 1.973 176.805 174.700 0.220 0.000 1.036 116 T CA 1.377 63.649 62.100 0.287 0.000 1.148 116 T CB -0.355 68.823 68.868 0.516 0.000 0.863 116 T HN 0.477 nan 8.240 nan 0.000 0.436 117 A N 1.002 123.891 122.820 0.116 0.000 1.940 117 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 117 A C 2.608 180.122 177.584 -0.116 0.000 1.176 117 A CA 1.438 53.501 52.037 0.044 0.000 0.631 117 A CB -1.062 17.842 19.000 -0.159 0.000 0.814 117 A HN 0.362 nan 8.150 nan 0.000 0.446 118 V N -0.512 119.240 119.914 -0.269 0.000 2.295 118 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 118 V C 2.472 178.671 176.094 0.174 0.000 1.049 118 V CA 2.575 64.785 62.300 -0.149 0.000 1.024 118 V CB -1.044 30.439 31.823 -0.566 0.000 0.648 118 V HN 0.868 nan 8.190 nan 0.000 0.447 119 H N 0.193 119.262 119.070 -0.002 0.000 2.321 119 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 119 H C 2.316 177.603 175.328 -0.068 0.000 1.087 119 H CA 1.986 58.053 56.048 0.032 0.000 1.319 119 H CB 0.107 29.894 29.762 0.042 0.000 1.379 119 H HN 0.326 nan 8.280 nan 0.000 0.501 120 E N 0.541 120.766 120.200 0.042 0.000 2.051 120 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 120 E C 2.529 179.031 176.600 -0.163 0.000 0.991 120 E CA 1.181 57.559 56.400 -0.038 0.000 0.799 120 E CB -0.292 29.350 29.700 -0.096 0.000 0.748 120 E HN 0.625 nan 8.360 nan 0.000 0.449 121 I N 0.783 121.219 120.570 -0.223 0.000 2.567 121 I HA -0.169 4.001 4.170 -0.000 0.000 0.257 121 I C 2.318 178.092 176.117 -0.573 0.000 1.184 121 I CA 1.022 62.088 61.300 -0.390 0.000 1.451 121 I CB -0.492 37.161 38.000 -0.579 0.000 1.089 121 I HN 0.093 nan 8.210 nan 0.000 0.441 122 G N 0.147 108.585 108.800 -0.602 0.000 2.422 122 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 122 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 122 G C 1.508 176.093 174.900 -0.525 0.000 1.146 122 G CA 0.596 45.173 45.100 -0.872 0.000 0.769 122 G HN 0.358 nan 8.290 nan 0.000 0.547 123 H N 0.824 119.706 119.070 -0.313 0.000 2.363 123 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 123 H C 3.024 178.269 175.328 -0.139 0.000 1.074 123 H CA 1.273 57.184 56.048 -0.228 0.000 1.354 123 H CB -0.474 29.143 29.762 -0.242 0.000 1.397 123 H HN 0.264 nan 8.280 nan 0.000 0.516 124 S N 0.722 116.435 115.700 0.021 0.000 2.402 124 S HA -0.106 4.363 4.470 -0.000 0.000 0.233 124 S C 2.186 176.976 174.600 0.316 0.000 1.030 124 S CA 0.880 59.175 58.200 0.158 0.000 1.003 124 S CB -0.228 63.056 63.200 0.139 0.000 0.813 124 S HN 0.298 nan 8.310 nan 0.000 0.477 125 L N -0.071 121.231 121.223 0.132 0.000 2.558 125 L HA 0.267 4.607 4.340 -0.000 0.000 0.225 125 L C 1.676 178.688 176.870 0.237 0.000 1.128 125 L CA 0.465 55.477 54.840 0.287 0.000 0.868 125 L CB -0.195 41.882 42.059 0.030 0.000 1.006 125 L HN 0.509 nan 8.230 nan 0.000 0.454 126 G N 0.006 108.844 108.800 0.064 0.000 2.192 126 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.193 126 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.193 126 G C 0.017 174.919 174.900 0.003 0.000 0.999 126 G CA -0.620 44.490 45.100 0.016 0.000 0.659 126 G HN 0.105 nan 8.290 nan 0.000 0.503 127 L N 1.121 122.326 121.223 -0.030 0.000 2.334 127 L HA 0.650 4.990 4.340 -0.000 0.000 0.277 127 L C 1.387 178.294 176.870 0.062 0.000 1.075 127 L CA 0.000 54.835 54.840 -0.009 0.000 0.804 127 L CB 1.314 43.309 42.059 -0.106 0.000 1.174 127 L HN 0.223 nan 8.230 nan 0.000 0.438 128 G N 0.741 109.606 108.800 0.108 0.000 2.641 128 G HA2 0.303 4.263 3.960 -0.000 0.000 0.239 128 G HA3 0.303 4.263 3.960 -0.000 0.000 0.239 128 G C -0.718 174.305 174.900 0.205 0.000 1.402 128 G CA -0.508 44.660 45.100 0.114 0.000 1.046 128 G HN 0.637 nan 8.290 nan 0.000 0.565 129 H N -0.711 118.460 119.070 0.168 0.000 2.548 129 H HA 0.418 4.974 4.556 -0.000 0.000 0.331 129 H C 0.048 175.466 175.328 0.151 0.000 1.093 129 H CA -0.258 55.884 56.048 0.156 0.000 1.367 129 H CB 1.486 31.321 29.762 0.122 0.000 1.455 129 H HN 0.371 nan 8.280 nan 0.000 0.519 130 S N 0.884 116.782 115.700 0.331 0.000 2.616 130 S HA 0.057 4.527 4.470 -0.000 0.000 0.277 130 S C 1.196 176.007 174.600 0.350 0.000 1.234 130 S CA -0.457 57.931 58.200 0.313 0.000 1.028 130 S CB 0.860 64.270 63.200 0.349 0.000 0.988 130 S HN 0.766 nan 8.310 nan 0.000 0.522 131 S N 1.950 117.820 115.700 0.284 0.000 2.528 131 S HA 0.078 4.548 4.470 -0.000 0.000 0.219 131 S C 0.365 175.172 174.600 0.345 0.000 0.985 131 S CA -0.133 58.258 58.200 0.319 0.000 0.914 131 S CB -0.225 63.073 63.200 0.164 0.000 0.776 131 S HN 0.758 nan 8.310 nan 0.000 0.526 132 D N 4.023 124.563 120.400 0.234 0.000 2.346 132 D HA 0.159 4.799 4.640 -0.000 0.000 0.260 132 D C -1.342 174.824 176.300 -0.223 0.000 1.252 132 D CA -1.937 52.089 54.000 0.042 0.000 0.895 132 D CB 1.516 42.361 40.800 0.076 0.000 1.097 132 D HN 0.119 nan 8.370 nan 0.000 0.489 133 P HA -0.153 nan 4.420 nan 0.000 0.225 133 P C 0.601 177.465 177.300 -0.727 0.000 1.148 133 P CA 0.992 63.162 63.100 -1.549 0.000 0.779 133 P CB 0.073 31.183 31.700 -0.983 0.000 0.780 134 K N -1.276 118.926 120.400 -0.330 0.000 2.374 134 K HA 0.446 4.766 4.320 -0.000 0.000 0.196 134 K C 0.786 177.355 176.600 -0.052 0.000 1.023 134 K CA -0.313 55.879 56.287 -0.159 0.000 1.103 134 K CB 0.286 32.716 32.500 -0.117 0.000 0.848 134 K HN -0.111 nan 8.250 nan 0.000 0.528 135 A N 1.107 123.931 122.820 0.007 0.000 2.340 135 A HA 0.203 4.523 4.320 -0.000 0.000 0.268 135 A C 1.083 178.788 177.584 0.202 0.000 1.100 135 A CA -0.671 51.437 52.037 0.118 0.000 0.803 135 A CB 1.276 20.390 19.000 0.190 0.000 1.043 135 A HN 0.058 nan 8.150 nan 0.000 0.488 136 V N 2.369 122.413 119.914 0.217 0.000 2.626 136 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 136 V C 1.517 177.851 176.094 0.400 0.000 1.067 136 V CA 1.783 64.252 62.300 0.281 0.000 1.081 136 V CB -0.437 31.561 31.823 0.291 0.000 0.686 136 V HN 0.772 nan 8.190 nan 0.000 0.468 137 M N -0.526 119.291 119.600 0.362 0.000 2.628 137 M HA 0.176 4.656 4.480 -0.000 0.000 0.232 137 M C 0.389 176.926 176.300 0.396 0.000 1.128 137 M CA -0.430 55.072 55.300 0.336 0.000 1.040 137 M CB -1.284 31.445 32.600 0.215 0.000 1.608 137 M HN 0.331 nan 8.290 nan 0.000 0.507 138 F N 2.410 122.468 119.950 0.180 0.000 2.495 138 F HA 0.209 4.736 4.527 -0.000 0.000 0.365 138 F C -1.431 174.334 175.800 -0.058 0.000 1.090 138 F CA -2.093 55.944 58.000 0.061 0.000 1.235 138 F CB 0.672 39.696 39.000 0.039 0.000 1.119 138 F HN 0.005 nan 8.300 nan 0.000 0.562 139 P HA -0.079 nan 4.420 nan 0.000 0.234 139 P C -0.505 176.541 177.300 -0.423 0.000 1.162 139 P CA 1.209 63.868 63.100 -0.735 0.000 0.759 139 P CB -0.087 31.170 31.700 -0.738 0.000 0.813 140 T N -0.342 114.047 114.554 -0.275 0.000 2.771 140 T HA 0.226 4.576 4.350 -0.000 0.000 0.281 140 T C -0.704 174.027 174.700 0.051 0.000 0.982 140 T CA -0.407 61.678 62.100 -0.025 0.000 0.978 140 T CB 0.445 69.396 68.868 0.138 0.000 0.930 140 T HN -0.082 nan 8.240 nan 0.000 0.447 141 Y N 3.411 123.685 120.300 -0.043 0.000 2.377 141 Y HA 0.450 5.000 4.550 -0.000 0.000 0.330 141 Y C 0.262 176.190 175.900 0.047 0.000 1.108 141 Y CA -0.167 57.922 58.100 -0.017 0.000 1.308 141 Y CB 0.478 38.928 38.460 -0.017 0.000 1.216 141 Y HN 0.528 nan 8.280 nan 0.000 0.518 142 K N 6.930 126.904 120.400 -0.710 0.000 2.651 142 K HA 0.128 4.448 4.320 -0.000 0.000 0.259 142 K C -2.090 174.223 176.600 -0.479 0.000 1.017 142 K CA -0.719 55.322 56.287 -0.410 0.000 0.897 142 K CB 0.645 33.072 32.500 -0.121 0.000 1.262 142 K HN 0.735 nan 8.250 nan 0.000 0.460 143 Y N 4.354 124.397 120.300 -0.428 0.000 2.610 143 Y HA 0.244 4.794 4.550 -0.000 0.000 0.332 143 Y C -0.320 175.544 175.900 -0.061 0.000 1.201 143 Y CA 0.616 58.601 58.100 -0.192 0.000 1.465 143 Y CB 0.634 39.101 38.460 0.012 0.000 1.283 143 Y HN 0.313 nan 8.280 nan 0.000 0.563 144 V N 2.255 121.783 119.914 -0.642 0.000 3.130 144 V HA 0.410 4.530 4.120 -0.000 0.000 0.310 144 V C -0.826 174.974 176.094 -0.490 0.000 1.158 144 V CA -1.334 60.777 62.300 -0.315 0.000 1.029 144 V CB 1.742 33.506 31.823 -0.099 0.000 1.057 144 V HN 0.749 nan 8.190 nan 0.000 0.436 145 D N 0.476 120.810 120.400 -0.111 0.000 2.472 145 D HA 0.153 4.793 4.640 -0.000 0.000 0.248 145 D C 1.009 177.310 176.300 0.001 0.000 1.174 145 D CA 0.599 54.596 54.000 -0.006 0.000 0.883 145 D CB 0.622 41.464 40.800 0.071 0.000 1.149 145 D HN 0.532 nan 8.370 nan 0.000 0.488 146 I N 2.951 123.525 120.570 0.007 0.000 2.333 146 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 146 I C 1.588 177.724 176.117 0.031 0.000 1.106 146 I CA 0.560 61.878 61.300 0.030 0.000 1.411 146 I CB -0.313 37.670 38.000 -0.027 0.000 1.082 146 I HN 0.459 nan 8.210 nan 0.000 0.420 147 N N 0.170 118.901 118.700 0.052 0.000 2.443 147 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 147 N C 1.282 176.822 175.510 0.050 0.000 1.037 147 N CA 1.678 54.753 53.050 0.041 0.000 0.896 147 N CB -0.081 38.442 38.487 0.059 0.000 0.959 147 N HN 0.457 nan 8.380 nan 0.000 0.442 148 T N -3.708 110.890 114.554 0.073 0.000 3.091 148 T HA 0.180 4.529 4.350 -0.000 0.000 0.277 148 T C 0.225 174.961 174.700 0.061 0.000 0.996 148 T CA -0.671 61.460 62.100 0.051 0.000 0.897 148 T CB -0.616 68.269 68.868 0.028 0.000 1.109 148 T HN 0.060 nan 8.240 nan 0.000 0.534 149 F N 3.292 123.242 119.950 -0.001 0.000 2.628 149 F HA 0.429 4.956 4.527 -0.000 0.000 0.362 149 F C 0.428 176.230 175.800 0.003 0.000 1.148 149 F CA -0.033 57.981 58.000 0.024 0.000 1.352 149 F CB 0.377 39.472 39.000 0.158 0.000 1.081 149 F HN 0.100 nan 8.300 nan 0.000 0.605 150 R N 5.455 125.155 120.500 -1.333 0.000 2.594 150 R HA 0.360 4.699 4.340 -0.000 0.000 0.265 150 R C -1.445 174.170 176.300 -1.142 0.000 1.070 150 R CA -1.113 54.406 56.100 -0.968 0.000 0.909 150 R CB 1.502 31.541 30.300 -0.434 0.000 1.243 150 R HN 0.647 nan 8.270 nan 0.000 0.455 151 L N 2.400 123.186 121.223 -0.728 0.000 2.485 151 L HA 0.092 4.432 4.340 -0.000 0.000 0.275 151 L C 0.871 177.565 176.870 -0.294 0.000 1.207 151 L CA 0.277 54.845 54.840 -0.452 0.000 0.855 151 L CB 0.815 42.665 42.059 -0.349 0.000 1.114 151 L HN 0.765 nan 8.230 nan 0.000 0.485 152 S N 2.222 117.814 115.700 -0.181 0.000 2.614 152 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 152 S C 1.098 175.663 174.600 -0.058 0.000 1.303 152 S CA -0.225 57.913 58.200 -0.105 0.000 1.000 152 S CB 1.568 64.741 63.200 -0.045 0.000 0.935 152 S HN 0.702 nan 8.310 nan 0.000 0.551 153 A N 0.852 123.650 122.820 -0.036 0.000 1.940 153 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 153 A C 1.788 179.391 177.584 0.031 0.000 1.176 153 A CA 2.152 54.184 52.037 -0.008 0.000 0.631 153 A CB -1.504 17.497 19.000 0.001 0.000 0.814 153 A HN 1.039 nan 8.150 nan 0.000 0.446 154 D N -0.397 120.043 120.400 0.066 0.000 2.117 154 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 154 D C 1.393 177.767 176.300 0.124 0.000 0.987 154 D CA 1.602 55.692 54.000 0.150 0.000 0.829 154 D CB -0.082 40.824 40.800 0.177 0.000 0.961 154 D HN 0.425 nan 8.370 nan 0.000 0.460 155 D N 0.010 120.469 120.400 0.099 0.000 2.084 155 D HA -0.136 4.503 4.640 -0.000 0.000 0.194 155 D C 2.363 178.713 176.300 0.082 0.000 0.990 155 D CA 0.835 54.914 54.000 0.131 0.000 0.826 155 D CB -0.285 40.584 40.800 0.115 0.000 0.971 155 D HN 0.390 nan 8.370 nan 0.000 0.453 156 I N 0.772 121.356 120.570 0.024 0.000 2.163 156 I HA -0.270 3.899 4.170 -0.000 0.000 0.243 156 I C 2.719 178.819 176.117 -0.030 0.000 1.085 156 I CA 1.011 62.321 61.300 0.017 0.000 1.347 156 I CB -0.258 37.733 38.000 -0.015 0.000 1.044 156 I HN -0.081 nan 8.210 nan 0.000 0.408 157 R N 1.078 121.543 120.500 -0.060 0.000 2.105 157 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 157 R C 2.301 178.346 176.300 -0.425 0.000 1.135 157 R CA 1.726 57.761 56.100 -0.108 0.000 0.967 157 R CB -0.485 29.829 30.300 0.024 0.000 0.861 157 R HN 0.437 nan 8.270 nan 0.000 0.442 158 G N 0.601 108.944 108.800 -0.761 0.000 2.394 158 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.215 158 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.215 158 G C 1.280 175.817 174.900 -0.605 0.000 1.165 158 G CA 0.544 44.681 45.100 -1.605 0.000 0.784 158 G HN 0.322 nan 8.290 nan 0.000 0.535 159 I N 0.703 121.170 120.570 -0.171 0.000 2.315 159 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 159 I C 2.646 178.822 176.117 0.099 0.000 1.117 159 I CA 1.245 62.589 61.300 0.072 0.000 1.404 159 I CB -0.135 38.067 38.000 0.337 0.000 1.071 159 I HN 0.232 nan 8.210 nan 0.000 0.419 160 Q N -0.585 119.229 119.800 0.022 0.000 2.378 160 Q HA -0.059 4.280 4.340 -0.000 0.000 0.205 160 Q C 2.077 178.067 176.000 -0.016 0.000 0.954 160 Q CA 1.155 56.983 55.803 0.042 0.000 0.901 160 Q CB -0.176 28.579 28.738 0.027 0.000 0.981 160 Q HN 0.653 nan 8.270 nan 0.000 0.483 161 S N -0.297 115.343 115.700 -0.099 0.000 2.561 161 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 161 S C 1.606 176.155 174.600 -0.085 0.000 0.977 161 S CA 0.425 58.586 58.200 -0.065 0.000 0.926 161 S CB 0.024 63.196 63.200 -0.047 0.000 0.769 161 S HN 0.290 nan 8.310 nan 0.000 0.533 162 L N -1.844 119.287 121.223 -0.154 0.000 2.500 162 L HA 0.351 4.691 4.340 -0.000 0.000 0.219 162 L C 1.283 177.820 176.870 -0.554 0.000 1.057 162 L CA 0.501 55.112 54.840 -0.383 0.000 0.854 162 L CB 0.075 41.812 42.059 -0.537 0.000 1.078 162 L HN 0.275 nan 8.230 nan 0.000 0.480 163 Y N -0.604 119.717 120.300 0.035 0.000 2.448 163 Y HA 0.437 4.986 4.550 -0.000 0.000 0.257 163 Y C 1.517 177.428 175.900 0.018 0.000 1.089 163 Y CA 0.063 58.193 58.100 0.050 0.000 1.245 163 Y CB 0.198 38.691 38.460 0.055 0.000 1.282 163 Y HN 0.128 nan 8.280 nan 0.000 0.529 164 G N 1.292 110.166 108.800 0.123 0.000 2.578 164 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.275 164 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.275 164 G C -0.605 174.330 174.900 0.059 0.000 1.271 164 G CA 0.678 45.819 45.100 0.069 0.000 0.941 164 G HN 0.424 nan 8.290 nan 0.000 0.564 165 D N 0.000 120.416 120.400 0.027 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 54.001 54.000 0.002 0.000 0.868 165 D CB 0.000 40.801 40.800 0.001 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683