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 1bvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.071 176.094 -0.038 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.840 31.823 0.028 0.000 1.184 2 L N 3.036 124.210 121.223 -0.081 0.000 2.399 2 L HA 0.745 5.083 4.340 -0.003 0.000 0.266 2 L C 1.035 177.824 176.870 -0.135 0.000 1.114 2 L CA 0.493 55.142 54.840 -0.318 0.000 0.804 2 L CB 1.744 43.187 42.059 -1.027 0.000 1.146 2 L HN 0.997 nan 8.230 nan 0.000 0.451 3 S N -0.014 115.602 115.700 -0.141 0.000 2.624 3 S HA 0.144 4.612 4.470 -0.003 0.000 0.263 3 S C 0.938 175.580 174.600 0.070 0.000 1.287 3 S CA -0.304 57.890 58.200 -0.011 0.000 0.990 3 S CB 0.854 64.038 63.200 -0.026 0.000 0.950 3 S HN 0.614 nan 8.310 nan 0.000 0.561 4 E N 1.391 121.684 120.200 0.155 0.000 2.110 4 E HA -0.017 4.331 4.350 -0.003 0.000 0.193 4 E C 2.031 178.722 176.600 0.153 0.000 0.988 4 E CA 1.915 58.446 56.400 0.219 0.000 0.804 4 E CB -1.186 28.601 29.700 0.145 0.000 0.745 4 E HN 0.841 nan 8.360 nan 0.000 0.458 5 G N 0.133 108.975 108.800 0.069 0.000 2.408 5 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.217 5 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.217 5 G C 1.485 176.393 174.900 0.013 0.000 1.150 5 G CA 0.779 45.903 45.100 0.039 0.000 0.776 5 G HN 0.356 nan 8.290 nan 0.000 0.542 6 E N -0.426 119.739 120.200 -0.059 0.000 2.106 6 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 6 E C 2.136 178.652 176.600 -0.140 0.000 0.984 6 E CA 0.713 57.025 56.400 -0.147 0.000 0.806 6 E CB -0.187 29.342 29.700 -0.285 0.000 0.750 6 E HN 0.717 nan 8.360 nan 0.000 0.458 7 W N 1.374 122.693 121.300 0.033 0.000 2.363 7 W HA -0.167 4.491 4.660 -0.003 0.000 0.296 7 W C 2.391 178.943 176.519 0.056 0.000 1.212 7 W CA 0.665 58.032 57.345 0.037 0.000 1.260 7 W CB -0.002 29.473 29.460 0.026 0.000 1.131 7 W HN 0.111 nan 8.180 nan 0.000 0.530 8 Q N 0.169 120.125 119.800 0.259 0.000 2.124 8 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 8 Q C 2.161 178.274 176.000 0.190 0.000 0.977 8 Q CA 1.436 57.355 55.803 0.193 0.000 0.850 8 Q CB -0.544 28.269 28.738 0.125 0.000 0.901 8 Q HN 0.408 nan 8.270 nan 0.000 0.429 9 L N -0.362 120.947 121.223 0.143 0.000 2.056 9 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 9 L C 2.332 179.342 176.870 0.233 0.000 1.078 9 L CA 0.720 55.655 54.840 0.158 0.000 0.749 9 L CB -0.448 41.659 42.059 0.081 0.000 0.901 9 L HN 0.091 nan 8.230 nan 0.000 0.433 10 V N 0.163 120.204 119.914 0.211 0.000 2.287 10 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 10 V C 2.317 178.591 176.094 0.300 0.000 1.053 10 V CA 1.769 64.226 62.300 0.261 0.000 1.027 10 V CB -0.364 31.605 31.823 0.243 0.000 0.646 10 V HN 0.361 nan 8.190 nan 0.000 0.447 11 L N -0.862 120.532 121.223 0.284 0.000 2.291 11 L HA -0.123 4.215 4.340 -0.003 0.000 0.214 11 L C 2.484 179.487 176.870 0.221 0.000 1.120 11 L CA 1.313 56.305 54.840 0.253 0.000 0.799 11 L CB -0.686 41.495 42.059 0.204 0.000 0.925 11 L HN 0.473 nan 8.230 nan 0.000 0.446 12 H N -0.444 118.711 119.070 0.141 0.000 2.326 12 H HA -0.157 4.398 4.556 -0.003 0.000 0.301 12 H C 2.111 177.470 175.328 0.052 0.000 1.081 12 H CA 1.953 58.053 56.048 0.087 0.000 1.334 12 H CB 0.033 29.843 29.762 0.080 0.000 1.385 12 H HN 0.034 nan 8.280 nan 0.000 0.504 13 V N 0.263 120.199 119.914 0.037 0.000 2.591 13 V HA -0.132 3.986 4.120 -0.003 0.000 0.249 13 V C 2.065 178.031 176.094 -0.212 0.000 1.053 13 V CA 1.438 63.665 62.300 -0.121 0.000 1.068 13 V CB -0.564 31.315 31.823 0.093 0.000 0.689 13 V HN 0.688 nan 8.190 nan 0.000 0.462 14 W N 0.525 121.724 121.300 -0.168 0.000 2.374 14 W HA -0.184 4.474 4.660 -0.004 0.000 0.288 14 W C 2.263 178.639 176.519 -0.238 0.000 1.218 14 W CA 1.581 58.811 57.345 -0.191 0.000 1.245 14 W CB -0.236 29.171 29.460 -0.089 0.000 1.126 14 W HN 0.425 nan 8.180 nan 0.000 0.545 15 A N 0.777 123.497 122.820 -0.168 0.000 1.978 15 A HA -0.226 4.092 4.320 -0.003 0.000 0.220 15 A C 1.969 179.328 177.584 -0.375 0.000 1.170 15 A CA 1.595 53.498 52.037 -0.223 0.000 0.636 15 A CB -0.604 18.302 19.000 -0.157 0.000 0.810 15 A HN 0.103 nan 8.150 nan 0.000 0.448 16 K N -0.235 119.855 120.400 -0.516 0.000 2.148 16 K HA -0.037 4.282 4.320 -0.003 0.000 0.204 16 K C 1.917 178.076 176.600 -0.734 0.000 1.050 16 K CA 1.207 57.128 56.287 -0.611 0.000 0.942 16 K CB -0.818 31.116 32.500 -0.943 0.000 0.724 16 K HN 0.377 nan 8.250 nan 0.000 0.446 17 V N 1.849 121.146 119.914 -1.029 0.000 2.407 17 V HA -0.197 3.921 4.120 -0.003 0.000 0.248 17 V C 1.931 177.466 176.094 -0.931 0.000 1.055 17 V CA 1.647 63.091 62.300 -1.427 0.000 1.049 17 V CB -0.464 30.275 31.823 -1.807 0.000 0.662 17 V HN 0.366 nan 8.190 nan 0.000 0.455 18 E N 0.110 119.893 120.200 -0.695 0.000 2.409 18 E HA -0.075 4.273 4.350 -0.003 0.000 0.198 18 E C 2.171 178.637 176.600 -0.224 0.000 1.024 18 E CA 0.843 57.021 56.400 -0.370 0.000 0.861 18 E CB -0.197 29.363 29.700 -0.233 0.000 0.788 18 E HN 0.626 nan 8.360 nan 0.000 0.521 19 A N 1.179 123.866 122.820 -0.222 0.000 2.014 19 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 19 A C 0.931 178.483 177.584 -0.053 0.000 1.163 19 A CA 0.957 52.930 52.037 -0.106 0.000 0.652 19 A CB 0.369 19.326 19.000 -0.072 0.000 0.808 19 A HN 0.113 nan 8.150 nan 0.000 0.449 20 D N -1.451 118.928 120.400 -0.035 0.000 2.445 20 D HA 0.281 4.919 4.640 -0.003 0.000 0.236 20 D C 0.520 176.873 176.300 0.087 0.000 1.315 20 D CA -0.281 53.745 54.000 0.042 0.000 0.924 20 D CB 0.630 41.478 40.800 0.080 0.000 1.447 20 D HN -0.133 nan 8.370 nan 0.000 0.532 21 V N 2.243 122.139 119.914 -0.029 0.000 2.358 21 V HA -0.118 4.000 4.120 -0.003 0.000 0.246 21 V C 2.540 178.635 176.094 0.002 0.000 1.047 21 V CA 2.157 64.425 62.300 -0.054 0.000 1.035 21 V CB -0.530 31.259 31.823 -0.057 0.000 0.658 21 V HN 0.604 nan 8.190 nan 0.000 0.452 22 A N 0.440 123.257 122.820 -0.004 0.000 1.969 22 A HA -0.039 4.279 4.320 -0.003 0.000 0.218 22 A C 2.372 179.937 177.584 -0.032 0.000 1.169 22 A CA 1.792 53.817 52.037 -0.019 0.000 0.635 22 A CB -0.990 17.995 19.000 -0.024 0.000 0.810 22 A HN 0.520 nan 8.150 nan 0.000 0.445 23 G N -1.287 107.496 108.800 -0.029 0.000 2.394 23 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.215 23 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.215 23 G C 1.364 176.166 174.900 -0.164 0.000 1.165 23 G CA 1.131 46.169 45.100 -0.103 0.000 0.784 23 G HN 0.668 nan 8.290 nan 0.000 0.535 24 H N 0.175 119.181 119.070 -0.105 0.000 2.353 24 H HA 0.039 4.593 4.556 -0.003 0.000 0.300 24 H C 2.817 178.083 175.328 -0.103 0.000 1.090 24 H CA 1.380 57.357 56.048 -0.118 0.000 1.327 24 H CB -0.255 29.399 29.762 -0.181 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N -0.018 108.789 108.800 0.012 0.000 2.408 25 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.217 25 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.217 25 G C 1.477 176.332 174.900 -0.075 0.000 1.150 25 G CA 0.579 45.660 45.100 -0.032 0.000 0.776 25 G HN 0.392 nan 8.290 nan 0.000 0.542 26 Q N 0.010 119.759 119.800 -0.085 0.000 2.079 26 Q HA -0.077 4.261 4.340 -0.003 0.000 0.200 26 Q C 2.200 178.137 176.000 -0.104 0.000 0.974 26 Q CA 1.375 57.115 55.803 -0.104 0.000 0.840 26 Q CB -0.033 28.646 28.738 -0.098 0.000 0.898 26 Q HN 0.303 nan 8.270 nan 0.000 0.430 27 D N 0.428 120.767 120.400 -0.102 0.000 2.144 27 D HA -0.106 4.532 4.640 -0.003 0.000 0.200 27 D C 1.765 178.022 176.300 -0.073 0.000 0.978 27 D CA 0.899 54.845 54.000 -0.089 0.000 0.833 27 D CB -0.057 40.675 40.800 -0.113 0.000 0.961 27 D HN 0.225 nan 8.370 nan 0.000 0.470 28 I N 0.340 120.872 120.570 -0.064 0.000 2.202 28 I HA -0.222 3.946 4.170 -0.003 0.000 0.242 28 I C 2.271 178.293 176.117 -0.158 0.000 1.091 28 I CA 0.750 62.018 61.300 -0.054 0.000 1.368 28 I CB -0.089 37.904 38.000 -0.010 0.000 1.058 28 I HN -0.025 nan 8.210 nan 0.000 0.410 29 L N 0.115 121.195 121.223 -0.238 0.000 2.141 29 L HA -0.171 4.168 4.340 -0.003 0.000 0.209 29 L C 2.449 178.954 176.870 -0.608 0.000 1.094 29 L CA 1.183 55.694 54.840 -0.549 0.000 0.763 29 L CB -0.373 41.400 42.059 -0.478 0.000 0.908 29 L HN 0.223 nan 8.230 nan 0.000 0.437 30 I N -0.299 120.129 120.570 -0.236 0.000 2.315 30 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 30 I C 2.807 178.872 176.117 -0.087 0.000 1.117 30 I CA 0.843 62.095 61.300 -0.081 0.000 1.404 30 I CB -0.155 37.822 38.000 -0.038 0.000 1.071 30 I HN 0.231 nan 8.210 nan 0.000 0.419 31 R N 1.460 121.889 120.500 -0.118 0.000 2.066 31 R HA -0.185 4.153 4.340 -0.003 0.000 0.232 31 R C 2.171 178.397 176.300 -0.124 0.000 1.131 31 R CA 1.580 57.611 56.100 -0.114 0.000 0.955 31 R CB -0.856 29.399 30.300 -0.076 0.000 0.851 31 R HN 0.236 nan 8.270 nan 0.000 0.432 32 L N -0.230 120.895 121.223 -0.164 0.000 2.012 32 L HA -0.083 4.255 4.340 -0.003 0.000 0.210 32 L C 1.745 178.599 176.870 -0.026 0.000 1.073 32 L CA 1.831 56.606 54.840 -0.109 0.000 0.748 32 L CB -0.595 41.324 42.059 -0.233 0.000 0.891 32 L HN 0.169 nan 8.230 nan 0.000 0.431 33 F N 0.350 120.310 119.950 0.018 0.000 2.325 33 F HA 0.024 4.550 4.527 -0.001 0.000 0.299 33 F C 2.623 178.399 175.800 -0.040 0.000 1.090 33 F CA 1.265 59.272 58.000 0.012 0.000 1.392 33 F CB -1.537 37.484 39.000 0.035 0.000 1.053 33 F HN 0.196 nan 8.300 nan 0.000 0.521 34 K N -0.282 120.168 120.400 0.084 0.000 2.137 34 K HA 0.006 4.324 4.320 -0.003 0.000 0.202 34 K C 2.241 178.763 176.600 -0.130 0.000 1.052 34 K CA 1.454 57.733 56.287 -0.012 0.000 0.961 34 K CB -1.248 31.227 32.500 -0.041 0.000 0.741 34 K HN 0.226 nan 8.250 nan 0.000 0.452 35 S N 0.136 115.696 115.700 -0.232 0.000 2.406 35 S HA -0.009 4.459 4.470 -0.003 0.000 0.228 35 S C 0.399 174.456 174.600 -0.905 0.000 1.020 35 S CA 0.385 58.265 58.200 -0.533 0.000 0.965 35 S CB -0.036 62.807 63.200 -0.596 0.000 0.798 35 S HN 0.732 nan 8.310 nan 0.000 0.488 36 H N -0.448 118.493 119.070 -0.215 0.000 2.488 36 H HA 0.255 4.808 4.556 -0.003 0.000 0.237 36 H C -2.419 172.850 175.328 -0.098 0.000 1.395 36 H CA -1.607 54.260 56.048 -0.301 0.000 1.491 36 H CB 0.876 30.259 29.762 -0.631 0.000 1.567 36 H HN 0.124 nan 8.280 nan 0.000 0.508 37 P HA -0.216 nan 4.420 nan 0.000 0.217 37 P C 1.826 179.166 177.300 0.066 0.000 1.148 37 P CA 1.260 64.396 63.100 0.060 0.000 0.828 37 P CB 0.436 32.149 31.700 0.022 0.000 0.783 38 E N -0.172 120.072 120.200 0.073 0.000 2.204 38 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 38 E C 1.453 178.113 176.600 0.100 0.000 0.990 38 E CA 2.107 58.569 56.400 0.104 0.000 0.821 38 E CB -1.676 28.130 29.700 0.176 0.000 0.750 38 E HN 0.312 nan 8.360 nan 0.000 0.477 39 T N -0.316 114.251 114.554 0.022 0.000 2.962 39 T HA -0.088 4.260 4.350 -0.003 0.000 0.270 39 T C 1.930 176.788 174.700 0.265 0.000 1.088 39 T CA 0.870 62.984 62.100 0.023 0.000 1.127 39 T CB -0.331 68.516 68.868 -0.035 0.000 0.883 39 T HN 0.126 nan 8.240 nan 0.000 0.493 40 L N 1.489 122.774 121.223 0.103 0.000 2.265 40 L HA 0.105 4.443 4.340 -0.003 0.000 0.215 40 L C 2.251 179.047 176.870 -0.124 0.000 1.117 40 L CA 1.452 56.116 54.840 -0.294 0.000 0.782 40 L CB -0.792 40.982 42.059 -0.476 0.000 0.914 40 L HN 0.287 nan 8.230 nan 0.000 0.441 41 E N -0.668 119.503 120.200 -0.048 0.000 2.204 41 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 41 E C 1.577 178.084 176.600 -0.155 0.000 0.990 41 E CA 0.675 57.021 56.400 -0.090 0.000 0.821 41 E CB 0.011 29.700 29.700 -0.018 0.000 0.750 41 E HN 0.403 nan 8.360 nan 0.000 0.477 42 K N 0.124 120.410 120.400 -0.190 0.000 2.515 42 K HA -0.039 4.279 4.320 -0.003 0.000 0.196 42 K C -0.157 175.966 176.600 -0.795 0.000 1.038 42 K CA 0.571 56.577 56.287 -0.469 0.000 0.967 42 K CB 0.058 32.239 32.500 -0.532 0.000 0.780 42 K HN 0.088 nan 8.250 nan 0.000 0.483 43 F N 0.856 120.548 119.950 -0.430 0.000 2.359 43 F HA 0.163 4.687 4.527 -0.005 0.000 0.370 43 F C 0.835 176.223 175.800 -0.688 0.000 1.077 43 F CA -0.928 56.636 58.000 -0.726 0.000 1.136 43 F CB 1.261 39.450 39.000 -1.351 0.000 1.387 43 F HN -0.189 nan 8.300 nan 0.000 0.468 44 D N 0.822 121.021 120.400 -0.335 0.000 2.178 44 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 44 D C 1.978 178.166 176.300 -0.185 0.000 0.980 44 D CA 1.284 55.135 54.000 -0.248 0.000 0.842 44 D CB 0.106 40.812 40.800 -0.157 0.000 0.948 44 D HN 0.410 nan 8.370 nan 0.000 0.472 45 R N -0.430 119.963 120.500 -0.178 0.000 2.316 45 R HA -0.012 4.326 4.340 -0.003 0.000 0.202 45 R C 0.394 176.802 176.300 0.179 0.000 1.029 45 R CA 0.577 56.702 56.100 0.041 0.000 1.018 45 R CB -0.025 30.393 30.300 0.198 0.000 0.888 45 R HN 0.368 nan 8.270 nan 0.000 0.471 46 F N -2.363 117.579 119.950 -0.013 0.000 3.033 46 F HA 0.242 4.766 4.527 -0.005 0.000 0.332 46 F C 0.942 176.657 175.800 -0.141 0.000 1.266 46 F CA -1.055 56.915 58.000 -0.050 0.000 0.998 46 F CB -0.280 38.685 39.000 -0.057 0.000 1.438 46 F HN -0.265 nan 8.300 nan 0.000 0.501 47 K N 0.068 120.302 120.400 -0.276 0.000 2.362 47 K HA -0.078 4.240 4.320 -0.003 0.000 0.200 47 K C 0.692 177.122 176.600 -0.282 0.000 1.046 47 K CA 1.740 57.814 56.287 -0.356 0.000 0.952 47 K CB -0.583 31.642 32.500 -0.458 0.000 0.753 47 K HN 0.484 nan 8.250 nan 0.000 0.466 48 H N 0.573 119.635 119.070 -0.014 0.000 2.539 48 H HA 0.204 4.761 4.556 0.001 0.000 0.269 48 H C 0.401 175.736 175.328 0.012 0.000 0.980 48 H CA -0.189 55.858 56.048 -0.003 0.000 1.152 48 H CB 0.091 29.855 29.762 0.003 0.000 1.407 48 H HN 0.108 nan 8.280 nan 0.000 0.564 49 L N 1.467 122.766 121.223 0.127 0.000 2.485 49 L HA -0.027 4.311 4.340 -0.003 0.000 0.275 49 L C 1.232 178.137 176.870 0.058 0.000 1.207 49 L CA 0.304 55.198 54.840 0.089 0.000 0.855 49 L CB 0.693 42.804 42.059 0.085 0.000 1.114 49 L HN -0.003 nan 8.230 nan 0.000 0.485 50 K N 0.389 120.818 120.400 0.048 0.000 2.474 50 K HA 0.163 4.481 4.320 -0.003 0.000 0.204 50 K C 0.467 177.085 176.600 0.029 0.000 1.220 50 K CA 0.364 56.673 56.287 0.036 0.000 0.966 50 K CB 0.928 33.446 32.500 0.031 0.000 1.049 50 K HN 0.796 nan 8.250 nan 0.000 0.554 51 T N -2.257 112.313 114.554 0.027 0.000 2.930 51 T HA 0.306 4.654 4.350 -0.003 0.000 0.290 51 T C 1.048 175.760 174.700 0.019 0.000 1.052 51 T CA -0.741 61.370 62.100 0.018 0.000 1.017 51 T CB 2.732 71.606 68.868 0.010 0.000 1.137 51 T HN 0.034 nan 8.240 nan 0.000 0.511 52 E N 0.610 120.817 120.200 0.012 0.000 2.085 52 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 52 E C 2.216 178.813 176.600 -0.006 0.000 0.994 52 E CA 1.454 57.857 56.400 0.005 0.000 0.801 52 E CB -0.497 29.200 29.700 -0.005 0.000 0.743 52 E HN 0.790 nan 8.360 nan 0.000 0.453 53 A N 0.911 123.726 122.820 -0.008 0.000 1.972 53 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 53 A C 1.903 179.480 177.584 -0.011 0.000 1.169 53 A CA 1.542 53.571 52.037 -0.013 0.000 0.635 53 A CB -0.429 18.565 19.000 -0.010 0.000 0.810 53 A HN 0.334 nan 8.150 nan 0.000 0.446 54 E N -0.712 119.487 120.200 -0.002 0.000 2.072 54 E HA -0.164 4.185 4.350 -0.003 0.000 0.191 54 E C 2.083 178.677 176.600 -0.010 0.000 0.985 54 E CA 1.416 57.817 56.400 0.002 0.000 0.801 54 E CB -0.239 29.472 29.700 0.018 0.000 0.750 54 E HN 0.675 nan 8.360 nan 0.000 0.452 55 M N 0.416 120.010 119.600 -0.009 0.000 2.132 55 M HA -0.144 4.334 4.480 -0.003 0.000 0.263 55 M C 2.147 178.405 176.300 -0.070 0.000 1.065 55 M CA 1.349 56.627 55.300 -0.036 0.000 1.122 55 M CB -0.117 32.492 32.600 0.014 0.000 1.365 55 M HN -0.091 nan 8.290 nan 0.000 0.411 56 K N 0.336 120.706 120.400 -0.050 0.000 2.147 56 K HA -0.082 4.236 4.320 -0.003 0.000 0.205 56 K C 1.871 178.437 176.600 -0.058 0.000 1.049 56 K CA 1.362 57.614 56.287 -0.059 0.000 0.936 56 K CB -0.158 32.314 32.500 -0.046 0.000 0.722 56 K HN 0.299 nan 8.250 nan 0.000 0.446 57 A N 0.631 123.424 122.820 -0.045 0.000 2.123 57 A HA -0.001 4.318 4.320 -0.003 0.000 0.214 57 A C 1.053 178.612 177.584 -0.042 0.000 1.152 57 A CA 0.191 52.207 52.037 -0.035 0.000 0.728 57 A CB 0.051 19.040 19.000 -0.019 0.000 0.814 57 A HN 0.169 nan 8.150 nan 0.000 0.464 58 S N -0.066 115.592 115.700 -0.070 0.000 2.481 58 S HA 0.126 4.594 4.470 -0.003 0.000 0.276 58 S C 0.912 175.455 174.600 -0.095 0.000 1.247 58 S CA -0.095 58.056 58.200 -0.083 0.000 1.053 58 S CB 0.752 63.862 63.200 -0.151 0.000 0.925 58 S HN 0.535 nan 8.310 nan 0.000 0.491 59 E N 3.160 123.335 120.200 -0.041 0.000 2.072 59 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 59 E C 0.804 177.391 176.600 -0.022 0.000 0.985 59 E CA 1.387 57.773 56.400 -0.023 0.000 0.801 59 E CB 0.018 29.723 29.700 0.009 0.000 0.750 59 E HN 0.777 nan 8.360 nan 0.000 0.452 60 D N 0.684 121.088 120.400 0.008 0.000 2.144 60 D HA -0.162 4.476 4.640 -0.003 0.000 0.200 60 D C 2.104 178.360 176.300 -0.074 0.000 0.978 60 D CA 0.591 54.643 54.000 0.087 0.000 0.833 60 D CB -0.130 40.838 40.800 0.281 0.000 0.961 60 D HN 0.250 nan 8.370 nan 0.000 0.470 61 L N 0.913 121.811 121.223 -0.542 0.000 2.056 61 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 61 L C 2.369 179.058 176.870 -0.302 0.000 1.078 61 L CA 1.390 55.693 54.840 -0.896 0.000 0.749 61 L CB -0.061 41.386 42.059 -1.020 0.000 0.901 61 L HN -0.133 nan 8.230 nan 0.000 0.433 62 K N -0.027 120.263 120.400 -0.183 0.000 2.057 62 K HA -0.230 4.089 4.320 -0.003 0.000 0.207 62 K C 2.123 178.698 176.600 -0.041 0.000 1.049 62 K CA 1.635 57.864 56.287 -0.097 0.000 0.931 62 K CB 0.020 32.476 32.500 -0.073 0.000 0.714 62 K HN 0.240 nan 8.250 nan 0.000 0.440 63 K N -0.735 119.665 120.400 -0.001 0.000 2.063 63 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 63 K C 2.218 178.866 176.600 0.079 0.000 1.048 63 K CA 1.820 58.136 56.287 0.049 0.000 0.928 63 K CB -0.308 32.244 32.500 0.088 0.000 0.713 63 K HN 0.269 nan 8.250 nan 0.000 0.442 64 H N 0.044 119.145 119.070 0.053 0.000 2.353 64 H HA -0.033 4.521 4.556 -0.003 0.000 0.300 64 H C 1.996 177.361 175.328 0.062 0.000 1.090 64 H CA 1.873 57.988 56.048 0.112 0.000 1.327 64 H CB -0.521 29.366 29.762 0.208 0.000 1.383 64 H HN 0.249 nan 8.280 nan 0.000 0.508 65 G N -0.278 108.457 108.800 -0.109 0.000 2.442 65 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 65 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 65 G C 1.813 176.654 174.900 -0.098 0.000 1.141 65 G CA 1.191 46.212 45.100 -0.132 0.000 0.763 65 G HN 0.387 nan 8.290 nan 0.000 0.554 66 V N 0.802 120.681 119.914 -0.059 0.000 2.358 66 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 66 V C 3.116 179.196 176.094 -0.024 0.000 1.047 66 V CA 2.256 64.542 62.300 -0.023 0.000 1.035 66 V CB -0.916 30.904 31.823 -0.004 0.000 0.658 66 V HN 0.376 nan 8.190 nan 0.000 0.452 67 T N 0.384 114.911 114.554 -0.044 0.000 2.607 67 T HA -0.225 4.123 4.350 -0.003 0.000 0.267 67 T C 1.959 176.626 174.700 -0.054 0.000 1.049 67 T CA 1.998 64.083 62.100 -0.025 0.000 1.162 67 T CB -0.379 68.495 68.868 0.010 0.000 0.863 67 T HN 0.270 nan 8.240 nan 0.000 0.424 68 V N 1.477 121.288 119.914 -0.171 0.000 2.252 68 V HA -0.160 3.958 4.120 -0.003 0.000 0.249 68 V C 2.519 178.610 176.094 -0.004 0.000 1.056 68 V CA 1.726 63.974 62.300 -0.087 0.000 1.022 68 V CB -0.701 31.047 31.823 -0.125 0.000 0.641 68 V HN 0.442 nan 8.190 nan 0.000 0.445 69 L N -0.677 120.570 121.223 0.040 0.000 2.156 69 L HA -0.108 4.231 4.340 -0.003 0.000 0.208 69 L C 2.599 179.585 176.870 0.192 0.000 1.095 69 L CA 1.491 56.442 54.840 0.184 0.000 0.770 69 L CB -0.951 41.210 42.059 0.170 0.000 0.914 69 L HN 0.369 nan 8.230 nan 0.000 0.439 70 T N 0.267 114.877 114.554 0.094 0.000 2.684 70 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 70 T C 2.011 176.730 174.700 0.031 0.000 1.036 70 T CA 1.565 63.711 62.100 0.077 0.000 1.148 70 T CB -0.162 68.733 68.868 0.046 0.000 0.863 70 T HN 0.454 nan 8.240 nan 0.000 0.436 71 A N 0.853 123.674 122.820 0.001 0.000 1.929 71 A HA 0.101 4.419 4.320 -0.003 0.000 0.216 71 A C 2.211 179.714 177.584 -0.136 0.000 1.176 71 A CA 0.956 52.968 52.037 -0.042 0.000 0.628 71 A CB -0.651 18.337 19.000 -0.019 0.000 0.816 71 A HN 0.397 nan 8.150 nan 0.000 0.444 72 L N 0.157 121.274 121.223 -0.177 0.000 2.093 72 L HA 0.044 4.383 4.340 -0.003 0.000 0.208 72 L C 2.331 178.893 176.870 -0.512 0.000 1.085 72 L CA 2.200 56.816 54.840 -0.373 0.000 0.755 72 L CB -1.012 40.836 42.059 -0.352 0.000 0.904 72 L HN 0.281 nan 8.230 nan 0.000 0.435 73 G N -1.035 107.540 108.800 -0.376 0.000 2.422 73 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 73 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 73 G C 1.591 176.307 174.900 -0.307 0.000 1.146 73 G CA 0.750 45.533 45.100 -0.528 0.000 0.769 73 G HN 0.619 nan 8.290 nan 0.000 0.547 74 A N 0.693 123.418 122.820 -0.158 0.000 1.898 74 A HA 0.076 4.394 4.320 -0.003 0.000 0.216 74 A C 2.381 179.881 177.584 -0.140 0.000 1.181 74 A CA 1.189 53.160 52.037 -0.109 0.000 0.620 74 A CB -0.325 18.640 19.000 -0.058 0.000 0.819 74 A HN 0.370 nan 8.150 nan 0.000 0.442 75 I N -0.242 120.220 120.570 -0.180 0.000 2.127 75 I HA -0.287 3.881 4.170 -0.003 0.000 0.241 75 I C 2.388 178.422 176.117 -0.139 0.000 1.075 75 I CA 1.336 62.553 61.300 -0.138 0.000 1.334 75 I CB -0.355 37.505 38.000 -0.232 0.000 1.040 75 I HN 0.290 nan 8.210 nan 0.000 0.405 76 L N 0.291 121.354 121.223 -0.267 0.000 2.083 76 L HA -0.226 4.112 4.340 -0.003 0.000 0.209 76 L C 2.441 179.161 176.870 -0.250 0.000 1.083 76 L CA 1.428 56.141 54.840 -0.213 0.000 0.752 76 L CB -0.609 41.221 42.059 -0.383 0.000 0.899 76 L HN 0.198 nan 8.230 nan 0.000 0.433 77 K N -0.088 120.172 120.400 -0.234 0.000 2.280 77 K HA -0.130 4.189 4.320 -0.003 0.000 0.202 77 K C 1.753 178.217 176.600 -0.226 0.000 1.047 77 K CA 0.722 56.900 56.287 -0.181 0.000 0.942 77 K CB 0.057 32.487 32.500 -0.117 0.000 0.739 77 K HN 0.158 nan 8.250 nan 0.000 0.457 78 K N 0.904 121.166 120.400 -0.230 0.000 2.486 78 K HA -0.006 4.312 4.320 -0.003 0.000 0.194 78 K C -0.006 176.346 176.600 -0.413 0.000 1.033 78 K CA 0.340 56.497 56.287 -0.217 0.000 1.004 78 K CB 0.080 32.525 32.500 -0.091 0.000 0.798 78 K HN 0.110 nan 8.250 nan 0.000 0.495 79 K N 0.209 120.094 120.400 -0.858 0.000 3.278 79 K HA -0.258 4.060 4.320 -0.003 0.000 0.270 79 K C 0.698 176.613 176.600 -1.143 0.000 0.955 79 K CA 0.323 55.454 56.287 -1.926 0.000 0.723 79 K CB -1.969 29.566 32.500 -1.609 0.000 1.382 79 K HN 0.539 nan 8.250 nan 0.000 0.461 80 G N -0.020 108.336 108.800 -0.740 0.000 2.241 80 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.244 80 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.244 80 G C -0.007 174.314 174.900 -0.965 0.000 0.998 80 G CA 0.283 45.020 45.100 -0.606 0.000 0.621 80 G HN 0.607 nan 8.290 nan 0.000 0.519 81 H N 1.325 120.138 119.070 -0.429 0.000 2.557 81 H HA 0.243 4.797 4.556 -0.003 0.000 0.236 81 H C 1.266 176.501 175.328 -0.155 0.000 1.676 81 H CA 0.616 56.509 56.048 -0.260 0.000 1.197 81 H CB -0.661 28.992 29.762 -0.181 0.000 1.604 81 H HN 0.854 nan 8.280 nan 0.000 0.509 82 H N -1.313 117.743 119.070 -0.024 0.000 2.505 82 H HA 0.167 4.721 4.556 -0.003 0.000 0.286 82 H C 1.270 176.603 175.328 0.009 0.000 1.072 82 H CA -0.190 55.851 56.048 -0.013 0.000 1.141 82 H CB 0.662 30.413 29.762 -0.018 0.000 1.550 82 H HN 0.340 nan 8.280 nan 0.000 0.547 83 E N 1.932 122.259 120.200 0.212 0.000 2.097 83 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 83 E C 2.207 178.863 176.600 0.094 0.000 1.000 83 E CA 1.428 57.919 56.400 0.153 0.000 0.804 83 E CB 0.038 29.794 29.700 0.093 0.000 0.740 83 E HN 0.597 nan 8.360 nan 0.000 0.454 84 A N 0.534 123.400 122.820 0.076 0.000 1.929 84 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 84 A C 1.854 179.466 177.584 0.048 0.000 1.176 84 A CA 1.480 53.548 52.037 0.051 0.000 0.628 84 A CB -0.300 18.723 19.000 0.038 0.000 0.816 84 A HN 0.187 nan 8.150 nan 0.000 0.444 85 E N -0.388 119.846 120.200 0.056 0.000 2.107 85 E HA -0.061 4.287 4.350 -0.003 0.000 0.191 85 E C 1.665 178.282 176.600 0.028 0.000 0.982 85 E CA 0.644 57.066 56.400 0.037 0.000 0.809 85 E CB -0.225 29.493 29.700 0.030 0.000 0.756 85 E HN 0.423 nan 8.360 nan 0.000 0.459 86 L N 0.872 122.111 121.223 0.027 0.000 2.156 86 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 86 L C 2.075 178.953 176.870 0.013 0.000 1.095 86 L CA 1.431 56.270 54.840 -0.001 0.000 0.770 86 L CB -0.521 41.505 42.059 -0.054 0.000 0.914 86 L HN 0.026 nan 8.230 nan 0.000 0.439 87 K N 0.249 120.667 120.400 0.031 0.000 2.020 87 K HA -0.172 4.146 4.320 -0.003 0.000 0.212 87 K C -0.532 176.095 176.600 0.046 0.000 1.050 87 K CA 1.888 58.197 56.287 0.037 0.000 0.929 87 K CB -0.929 31.593 32.500 0.038 0.000 0.714 87 K HN 0.243 nan 8.250 nan 0.000 0.443 88 P HA -0.165 nan 4.420 nan 0.000 0.220 88 P C 1.505 178.859 177.300 0.091 0.000 1.148 88 P CA 0.934 64.072 63.100 0.063 0.000 0.803 88 P CB 0.054 31.790 31.700 0.060 0.000 0.782 89 L N 0.595 121.858 121.223 0.068 0.000 1.988 89 L HA -0.043 4.295 4.340 -0.003 0.000 0.207 89 L C 2.737 179.674 176.870 0.111 0.000 1.071 89 L CA 2.148 57.008 54.840 0.034 0.000 0.744 89 L CB -1.627 40.394 42.059 -0.064 0.000 0.893 89 L HN -0.089 nan 8.230 nan 0.000 0.433 90 A N -1.499 121.371 122.820 0.084 0.000 1.940 90 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 90 A C 2.164 179.880 177.584 0.220 0.000 1.176 90 A CA 1.536 53.692 52.037 0.198 0.000 0.631 90 A CB -0.512 18.553 19.000 0.108 0.000 0.814 90 A HN 0.588 nan 8.150 nan 0.000 0.446 91 Q N 0.175 120.048 119.800 0.123 0.000 2.030 91 Q HA -0.171 4.168 4.340 -0.003 0.000 0.204 91 Q C 2.622 178.628 176.000 0.010 0.000 0.986 91 Q CA 2.229 58.066 55.803 0.058 0.000 0.843 91 Q CB -0.576 28.185 28.738 0.038 0.000 0.904 91 Q HN 0.841 nan 8.270 nan 0.000 0.420 92 S N -0.666 115.076 115.700 0.070 0.000 2.414 92 S HA -0.112 4.356 4.470 -0.003 0.000 0.227 92 S C 1.614 176.114 174.600 -0.167 0.000 1.022 92 S CA 0.941 59.096 58.200 -0.075 0.000 0.958 92 S CB -0.359 62.854 63.200 0.021 0.000 0.797 92 S HN 0.369 nan 8.310 nan 0.000 0.493 93 H N 1.635 120.700 119.070 -0.009 0.000 2.462 93 H HA 0.432 4.986 4.556 -0.002 0.000 0.292 93 H C 2.329 177.427 175.328 -0.382 0.000 1.049 93 H CA 0.952 57.023 56.048 0.039 0.000 1.334 93 H CB -0.397 29.575 29.762 0.350 0.000 1.404 93 H HN 0.583 nan 8.280 nan 0.000 0.544 94 A N -0.258 122.339 122.820 -0.371 0.000 1.903 94 A HA -0.076 4.242 4.320 -0.003 0.000 0.213 94 A C 2.336 179.458 177.584 -0.771 0.000 1.185 94 A CA 1.676 53.160 52.037 -0.922 0.000 0.628 94 A CB -0.468 18.304 19.000 -0.381 0.000 0.830 94 A HN 0.523 nan 8.150 nan 0.000 0.446 95 T N -3.759 110.543 114.554 -0.420 0.000 3.023 95 T HA 0.179 4.527 4.350 -0.003 0.000 0.249 95 T C 1.689 176.199 174.700 -0.317 0.000 1.050 95 T CA 1.098 63.004 62.100 -0.323 0.000 1.088 95 T CB 0.135 68.888 68.868 -0.192 0.000 0.946 95 T HN 0.375 nan 8.240 nan 0.000 0.480 96 K N -0.518 119.645 120.400 -0.396 0.000 2.286 96 K HA 0.113 4.431 4.320 -0.003 0.000 0.203 96 K C 2.105 178.458 176.600 -0.412 0.000 1.078 96 K CA 0.108 56.155 56.287 -0.400 0.000 0.957 96 K CB 0.240 32.448 32.500 -0.487 0.000 1.018 96 K HN 0.280 nan 8.250 nan 0.000 0.484 97 H N 1.314 120.209 119.070 -0.291 0.000 2.497 97 H HA 0.158 4.712 4.556 -0.003 0.000 0.282 97 H C -0.090 175.052 175.328 -0.309 0.000 1.003 97 H CA 0.557 56.412 56.048 -0.323 0.000 1.307 97 H CB 0.379 29.871 29.762 -0.449 0.000 1.437 97 H HN 0.057 nan 8.280 nan 0.000 0.544 98 K N 0.800 120.994 120.400 -0.343 0.000 3.619 98 K HA -0.130 4.188 4.320 -0.003 0.000 0.275 98 K C -0.739 175.757 176.600 -0.174 0.000 0.993 98 K CA 0.230 56.257 56.287 -0.433 0.000 0.787 98 K CB -1.663 30.687 32.500 -0.250 0.000 1.431 98 K HN 0.236 nan 8.250 nan 0.000 0.451 99 I N 2.012 122.522 120.570 -0.100 0.000 2.291 99 I HA 0.183 4.351 4.170 -0.003 0.000 0.290 99 I C -1.751 174.485 176.117 0.199 0.000 1.050 99 I CA -2.685 58.675 61.300 0.100 0.000 1.245 99 I CB 0.543 38.736 38.000 0.322 0.000 1.405 99 I HN -0.027 nan 8.210 nan 0.000 0.478 100 P HA 0.047 nan 4.420 nan 0.000 0.266 100 P C 1.366 178.724 177.300 0.096 0.000 1.193 100 P CA -0.144 62.917 63.100 -0.064 0.000 0.770 100 P CB 0.989 32.447 31.700 -0.404 0.000 0.836 101 I N 1.325 121.962 120.570 0.110 0.000 2.264 101 I HA -0.210 3.958 4.170 -0.003 0.000 0.248 101 I C 1.893 177.976 176.117 -0.057 0.000 1.111 101 I CA 1.694 63.016 61.300 0.037 0.000 1.382 101 I CB -1.070 36.917 38.000 -0.022 0.000 1.060 101 I HN 0.413 nan 8.210 nan 0.000 0.418 102 K N 0.333 120.650 120.400 -0.139 0.000 2.113 102 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 102 K C 2.044 178.345 176.600 -0.498 0.000 1.047 102 K CA 1.390 57.460 56.287 -0.362 0.000 0.928 102 K CB -0.644 31.643 32.500 -0.356 0.000 0.716 102 K HN 0.309 nan 8.250 nan 0.000 0.446 103 Y N 0.942 121.047 120.300 -0.325 0.000 2.242 103 Y HA -0.044 4.504 4.550 -0.004 0.000 0.291 103 Y C 2.219 178.129 175.900 0.017 0.000 1.137 103 Y CA 0.439 58.479 58.100 -0.101 0.000 1.181 103 Y CB -0.651 37.890 38.460 0.135 0.000 0.989 103 Y HN -0.057 nan 8.280 nan 0.000 0.527 104 L N -0.585 120.755 121.223 0.196 0.000 2.141 104 L HA -0.176 4.163 4.340 -0.003 0.000 0.209 104 L C 2.149 179.098 176.870 0.132 0.000 1.094 104 L CA 1.274 56.232 54.840 0.196 0.000 0.763 104 L CB -0.561 41.563 42.059 0.108 0.000 0.908 104 L HN 0.207 nan 8.230 nan 0.000 0.437 105 E N 0.072 120.275 120.200 0.006 0.000 2.058 105 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 105 E C 2.177 178.856 176.600 0.132 0.000 0.997 105 E CA 1.299 57.706 56.400 0.013 0.000 0.801 105 E CB -0.133 29.502 29.700 -0.109 0.000 0.746 105 E HN 0.289 nan 8.360 nan 0.000 0.450 106 F N 0.703 120.654 119.950 0.001 0.000 2.095 106 F HA -0.179 4.346 4.527 -0.003 0.000 0.298 106 F C 2.324 178.155 175.800 0.051 0.000 1.104 106 F CA 0.762 58.706 58.000 -0.092 0.000 1.232 106 F CB -0.749 38.015 39.000 -0.394 0.000 0.987 106 F HN 0.042 nan 8.300 nan 0.000 0.475 107 I N -1.113 119.622 120.570 0.275 0.000 2.617 107 I HA -0.216 3.953 4.170 -0.003 0.000 0.256 107 I C 2.219 178.452 176.117 0.194 0.000 1.167 107 I CA 0.685 62.109 61.300 0.208 0.000 1.469 107 I CB -0.194 37.932 38.000 0.210 0.000 1.098 107 I HN -0.012 nan 8.210 nan 0.000 0.436 108 S N 0.647 116.470 115.700 0.205 0.000 2.368 108 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 108 S C 1.705 176.422 174.600 0.195 0.000 1.030 108 S CA 1.527 59.841 58.200 0.191 0.000 0.999 108 S CB -0.216 63.095 63.200 0.185 0.000 0.844 108 S HN 0.514 nan 8.310 nan 0.000 0.459 109 E N 1.267 121.592 120.200 0.208 0.000 2.106 109 E HA -0.052 4.296 4.350 -0.003 0.000 0.192 109 E C 2.300 179.025 176.600 0.208 0.000 0.984 109 E CA 0.986 57.514 56.400 0.212 0.000 0.806 109 E CB -0.242 29.600 29.700 0.238 0.000 0.750 109 E HN 0.502 nan 8.360 nan 0.000 0.458 110 A N 1.035 123.964 122.820 0.182 0.000 1.898 110 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 110 A C 2.178 179.862 177.584 0.166 0.000 1.181 110 A CA 1.013 53.135 52.037 0.142 0.000 0.620 110 A CB -0.578 18.468 19.000 0.076 0.000 0.819 110 A HN 0.141 nan 8.150 nan 0.000 0.442 111 I N -0.347 120.316 120.570 0.155 0.000 2.127 111 I HA -0.301 3.867 4.170 -0.003 0.000 0.241 111 I C 2.348 178.550 176.117 0.141 0.000 1.075 111 I CA 1.643 63.031 61.300 0.146 0.000 1.334 111 I CB -0.365 37.735 38.000 0.166 0.000 1.040 111 I HN 0.307 nan 8.210 nan 0.000 0.405 112 I N -0.340 120.357 120.570 0.211 0.000 2.226 112 I HA -0.341 3.827 4.170 -0.003 0.000 0.245 112 I C 2.713 178.995 176.117 0.275 0.000 1.100 112 I CA 1.306 62.788 61.300 0.304 0.000 1.374 112 I CB -0.676 37.535 38.000 0.352 0.000 1.057 112 I HN 0.379 nan 8.210 nan 0.000 0.413 113 H N 1.027 120.194 119.070 0.161 0.000 2.267 113 H HA -0.159 4.395 4.556 -0.003 0.000 0.297 113 H C 2.327 177.723 175.328 0.114 0.000 1.080 113 H CA 2.343 58.475 56.048 0.139 0.000 1.278 113 H CB -0.034 29.780 29.762 0.086 0.000 1.365 113 H HN 0.110 nan 8.280 nan 0.000 0.489 114 V N 1.682 121.665 119.914 0.114 0.000 2.407 114 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 114 V C 3.075 179.121 176.094 -0.080 0.000 1.055 114 V CA 1.476 63.781 62.300 0.008 0.000 1.049 114 V CB -0.612 31.241 31.823 0.051 0.000 0.662 114 V HN 0.348 nan 8.190 nan 0.000 0.455 115 L N -0.540 120.602 121.223 -0.134 0.000 2.083 115 L HA -0.215 4.123 4.340 -0.003 0.000 0.209 115 L C 2.570 179.300 176.870 -0.233 0.000 1.083 115 L CA 2.103 56.738 54.840 -0.342 0.000 0.752 115 L CB -0.800 40.656 42.059 -1.006 0.000 0.899 115 L HN 0.466 nan 8.230 nan 0.000 0.433 116 H N -0.775 118.252 119.070 -0.071 0.000 2.357 116 H HA -0.158 4.396 4.556 -0.003 0.000 0.301 116 H C 2.530 177.834 175.328 -0.040 0.000 1.082 116 H CA 1.780 57.929 56.048 0.168 0.000 1.342 116 H CB 0.156 30.019 29.762 0.168 0.000 1.389 116 H HN 0.148 nan 8.280 nan 0.000 0.511 117 S N -0.366 115.228 115.700 -0.177 0.000 2.355 117 S HA -0.072 4.397 4.470 -0.003 0.000 0.222 117 S C 2.106 176.548 174.600 -0.263 0.000 1.031 117 S CA 1.146 59.206 58.200 -0.233 0.000 0.993 117 S CB -0.051 63.000 63.200 -0.249 0.000 0.859 117 S HN 0.503 nan 8.310 nan 0.000 0.453 118 R N -0.959 119.348 120.500 -0.322 0.000 2.173 118 R HA 0.137 4.475 4.340 -0.003 0.000 0.208 118 R C 0.281 176.136 176.300 -0.742 0.000 1.035 118 R CA 0.784 56.558 56.100 -0.543 0.000 1.004 118 R CB -0.007 29.878 30.300 -0.692 0.000 0.917 118 R HN 0.530 nan 8.270 nan 0.000 0.462 119 H N -0.489 118.520 119.070 -0.103 0.000 2.674 119 H HA 0.161 4.715 4.556 -0.003 0.000 0.235 119 H C -1.899 173.429 175.328 0.000 0.000 1.330 119 H CA -1.391 54.624 56.048 -0.055 0.000 1.052 119 H CB 0.842 30.563 29.762 -0.069 0.000 1.954 119 H HN 0.052 nan 8.280 nan 0.000 0.566 120 P HA -0.121 nan 4.420 nan 0.000 0.220 120 P C 1.851 179.191 177.300 0.066 0.000 1.148 120 P CA 1.267 64.339 63.100 -0.047 0.000 0.803 120 P CB 0.200 31.745 31.700 -0.259 0.000 0.782 121 G N 0.059 108.900 108.800 0.070 0.000 2.471 121 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.219 121 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.219 121 G C 0.992 175.978 174.900 0.143 0.000 1.125 121 G CA 0.560 45.712 45.100 0.088 0.000 0.775 121 G HN 0.246 nan 8.290 nan 0.000 0.548 122 D N -1.116 119.411 120.400 0.212 0.000 2.501 122 D HA 0.163 4.801 4.640 -0.003 0.000 0.224 122 D C -0.706 175.824 176.300 0.384 0.000 1.202 122 D CA -0.316 53.858 54.000 0.290 0.000 0.829 122 D CB 0.654 41.605 40.800 0.251 0.000 1.023 122 D HN 0.231 nan 8.370 nan 0.000 0.499 123 F N 1.342 121.361 119.950 0.115 0.000 2.577 123 F HA 0.326 4.851 4.527 -0.003 0.000 0.359 123 F C 0.560 176.430 175.800 0.118 0.000 1.535 123 F CA -0.729 57.343 58.000 0.120 0.000 1.093 123 F CB 0.518 39.600 39.000 0.136 0.000 1.613 123 F HN -0.192 nan 8.300 nan 0.000 0.558 124 G N 0.561 109.382 108.800 0.034 0.000 2.611 124 G HA2 0.376 4.334 3.960 -0.003 0.000 0.273 124 G HA3 0.376 4.334 3.960 -0.003 0.000 0.273 124 G C 1.108 175.919 174.900 -0.147 0.000 1.305 124 G CA -0.034 45.054 45.100 -0.021 0.000 1.010 124 G HN 0.557 nan 8.290 nan 0.000 0.509 125 A N -0.299 122.462 122.820 -0.099 0.000 1.903 125 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 125 A C 2.046 179.541 177.584 -0.148 0.000 1.191 125 A CA 2.541 54.505 52.037 -0.123 0.000 0.638 125 A CB -0.658 18.302 19.000 -0.068 0.000 0.823 125 A HN 0.545 nan 8.150 nan 0.000 0.451 126 D N -0.494 119.841 120.400 -0.108 0.000 2.144 126 D HA 0.016 4.654 4.640 -0.003 0.000 0.200 126 D C 2.198 178.423 176.300 -0.125 0.000 0.978 126 D CA 1.472 55.414 54.000 -0.097 0.000 0.833 126 D CB -0.384 40.380 40.800 -0.061 0.000 0.961 126 D HN 0.449 nan 8.370 nan 0.000 0.470 127 A N 0.359 123.088 122.820 -0.151 0.000 1.968 127 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 127 A C 2.094 179.467 177.584 -0.351 0.000 1.169 127 A CA 1.316 53.275 52.037 -0.130 0.000 0.638 127 A CB -0.514 18.495 19.000 0.015 0.000 0.812 127 A HN 0.209 nan 8.150 nan 0.000 0.446 128 Q N -0.593 118.797 119.800 -0.683 0.000 2.119 128 Q HA -0.085 4.253 4.340 -0.003 0.000 0.201 128 Q C 2.026 177.865 176.000 -0.269 0.000 0.972 128 Q CA 1.324 56.637 55.803 -0.816 0.000 0.847 128 Q CB -0.404 27.917 28.738 -0.695 0.000 0.903 128 Q HN 0.597 nan 8.270 nan 0.000 0.433 129 G N 0.239 108.920 108.800 -0.197 0.000 2.402 129 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 129 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 129 G C 1.420 176.261 174.900 -0.097 0.000 1.162 129 G CA 0.804 45.836 45.100 -0.112 0.000 0.777 129 G HN 0.469 nan 8.290 nan 0.000 0.539 130 A N 0.282 123.038 122.820 -0.106 0.000 1.877 130 A HA 0.024 4.343 4.320 -0.003 0.000 0.216 130 A C 2.326 179.862 177.584 -0.079 0.000 1.186 130 A CA 2.259 54.223 52.037 -0.123 0.000 0.620 130 A CB -0.383 18.560 19.000 -0.096 0.000 0.822 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 M N 0.611 120.239 119.600 0.047 0.000 2.117 131 M HA -0.128 4.350 4.480 -0.003 0.000 0.262 131 M C 1.726 178.087 176.300 0.103 0.000 1.065 131 M CA 2.230 57.623 55.300 0.154 0.000 1.114 131 M CB -0.855 31.999 32.600 0.423 0.000 1.361 131 M HN 0.524 nan 8.290 nan 0.000 0.408 132 N N -0.112 118.634 118.700 0.076 0.000 2.104 132 N HA -0.186 4.552 4.740 -0.003 0.000 0.190 132 N C 1.510 177.035 175.510 0.025 0.000 1.024 132 N CA 1.843 54.931 53.050 0.063 0.000 0.853 132 N CB -0.094 38.412 38.487 0.032 0.000 1.008 132 N HN 0.462 nan 8.380 nan 0.000 0.424 133 K N -0.357 120.023 120.400 -0.033 0.000 2.026 133 K HA -0.019 4.299 4.320 -0.003 0.000 0.208 133 K C 2.064 178.630 176.600 -0.057 0.000 1.048 133 K CA 1.264 57.510 56.287 -0.068 0.000 0.929 133 K CB -0.262 32.151 32.500 -0.145 0.000 0.713 133 K HN 0.290 nan 8.250 nan 0.000 0.439 134 A N 1.251 124.016 122.820 -0.093 0.000 1.933 134 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 134 A C 2.070 179.743 177.584 0.148 0.000 1.175 134 A CA 1.275 53.313 52.037 0.003 0.000 0.628 134 A CB -0.558 18.461 19.000 0.032 0.000 0.814 134 A HN 0.162 nan 8.150 nan 0.000 0.444 135 L N -0.960 120.340 121.223 0.127 0.000 2.156 135 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 135 L C 2.578 179.573 176.870 0.209 0.000 1.095 135 L CA 1.468 56.427 54.840 0.198 0.000 0.770 135 L CB -0.469 41.691 42.059 0.168 0.000 0.914 135 L HN 0.624 nan 8.230 nan 0.000 0.439 136 E N 0.855 121.127 120.200 0.119 0.000 2.110 136 E HA -0.272 4.076 4.350 -0.003 0.000 0.193 136 E C 2.227 178.869 176.600 0.070 0.000 0.988 136 E CA 1.145 57.587 56.400 0.072 0.000 0.804 136 E CB 0.008 29.732 29.700 0.040 0.000 0.745 136 E HN 0.306 nan 8.360 nan 0.000 0.458 137 L N 0.483 121.775 121.223 0.115 0.000 2.056 137 L HA -0.077 4.262 4.340 -0.003 0.000 0.207 137 L C 2.134 179.121 176.870 0.196 0.000 1.078 137 L CA 1.677 56.609 54.840 0.154 0.000 0.749 137 L CB -0.792 41.400 42.059 0.220 0.000 0.901 137 L HN 0.289 nan 8.230 nan 0.000 0.433 138 F N 0.567 120.559 119.950 0.070 0.000 2.102 138 F HA -0.203 4.321 4.527 -0.004 0.000 0.298 138 F C 2.497 178.231 175.800 -0.111 0.000 1.105 138 F CA 1.771 59.715 58.000 -0.093 0.000 1.239 138 F CB -0.387 38.549 39.000 -0.107 0.000 0.991 138 F HN 0.009 nan 8.300 nan 0.000 0.474 139 R N 0.487 120.801 120.500 -0.310 0.000 2.096 139 R HA -0.170 4.168 4.340 -0.003 0.000 0.235 139 R C 2.422 178.527 176.300 -0.324 0.000 1.127 139 R CA 1.583 57.422 56.100 -0.435 0.000 0.968 139 R CB -0.559 29.639 30.300 -0.171 0.000 0.861 139 R HN 0.353 nan 8.270 nan 0.000 0.440 140 K N 1.060 121.358 120.400 -0.170 0.000 2.032 140 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 140 K C 1.165 177.679 176.600 -0.142 0.000 1.048 140 K CA 2.102 58.319 56.287 -0.116 0.000 0.927 140 K CB -0.015 32.459 32.500 -0.045 0.000 0.712 140 K HN 0.013 nan 8.250 nan 0.000 0.441 141 D N 0.854 121.172 120.400 -0.137 0.000 2.123 141 D HA -0.106 4.532 4.640 -0.003 0.000 0.200 141 D C 2.015 178.174 176.300 -0.236 0.000 0.976 141 D CA 0.696 54.630 54.000 -0.109 0.000 0.831 141 D CB -0.077 40.740 40.800 0.029 0.000 0.974 141 D HN 0.192 nan 8.370 nan 0.000 0.469 142 I N 1.313 121.613 120.570 -0.450 0.000 2.208 142 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 142 I C 2.380 178.151 176.117 -0.577 0.000 1.097 142 I CA 0.871 61.810 61.300 -0.602 0.000 1.363 142 I CB -1.024 36.412 38.000 -0.941 0.000 1.051 142 I HN -0.099 nan 8.210 nan 0.000 0.413 143 A N 0.732 123.292 122.820 -0.434 0.000 1.902 143 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 143 A C 2.556 180.088 177.584 -0.088 0.000 1.181 143 A CA 2.039 53.927 52.037 -0.249 0.000 0.623 143 A CB -0.764 18.138 19.000 -0.164 0.000 0.818 143 A HN 0.434 nan 8.150 nan 0.000 0.443 144 A N -0.291 122.475 122.820 -0.090 0.000 1.930 144 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 144 A C 2.099 179.687 177.584 0.006 0.000 1.175 144 A CA 1.678 53.698 52.037 -0.028 0.000 0.627 144 A CB -0.372 18.609 19.000 -0.032 0.000 0.815 144 A HN 0.546 nan 8.150 nan 0.000 0.443 145 K N -1.408 118.981 120.400 -0.018 0.000 2.097 145 K HA -0.098 4.220 4.320 -0.003 0.000 0.205 145 K C 1.825 178.532 176.600 0.178 0.000 1.050 145 K CA 1.208 57.523 56.287 0.046 0.000 0.938 145 K CB -0.327 32.184 32.500 0.018 0.000 0.718 145 K HN 0.507 nan 8.250 nan 0.000 0.442 146 Y N 2.031 122.353 120.300 0.037 0.000 2.128 146 Y HA -0.205 4.343 4.550 -0.003 0.000 0.284 146 Y C 2.124 178.074 175.900 0.084 0.000 1.154 146 Y CA 0.977 59.147 58.100 0.116 0.000 1.149 146 Y CB -0.532 38.030 38.460 0.171 0.000 0.976 146 Y HN 0.004 nan 8.280 nan 0.000 0.505 147 K N 0.139 120.659 120.400 0.200 0.000 2.032 147 K HA -0.213 4.105 4.320 -0.003 0.000 0.209 147 K C 1.897 178.541 176.600 0.073 0.000 1.048 147 K CA 1.790 58.132 56.287 0.091 0.000 0.927 147 K CB -0.258 32.270 32.500 0.048 0.000 0.712 147 K HN 0.413 nan 8.250 nan 0.000 0.441 148 E N 0.583 120.827 120.200 0.073 0.000 2.219 148 E HA -0.192 4.156 4.350 -0.003 0.000 0.198 148 E C 1.555 178.189 176.600 0.056 0.000 0.998 148 E CA 0.926 57.359 56.400 0.054 0.000 0.818 148 E CB -0.089 29.640 29.700 0.048 0.000 0.741 148 E HN 0.312 nan 8.360 nan 0.000 0.477 149 L N -0.586 120.687 121.223 0.082 0.000 2.592 149 L HA 0.190 4.528 4.340 -0.003 0.000 0.227 149 L C 1.247 178.153 176.870 0.061 0.000 1.127 149 L CA 0.209 55.089 54.840 0.067 0.000 0.884 149 L CB 0.144 42.251 42.059 0.080 0.000 1.065 149 L HN 0.222 nan 8.230 nan 0.000 0.457 150 G N -0.151 108.688 108.800 0.065 0.000 2.147 150 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.244 150 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.244 150 G C -0.192 174.755 174.900 0.078 0.000 1.005 150 G CA -0.103 45.026 45.100 0.049 0.000 0.713 150 G HN 0.323 nan 8.290 nan 0.000 0.515 151 Y N 0.872 121.129 120.300 -0.072 0.000 2.335 151 Y HA 0.608 5.156 4.550 -0.003 0.000 0.338 151 Y C 1.097 176.942 175.900 -0.091 0.000 0.977 151 Y CA -1.021 56.993 58.100 -0.144 0.000 1.114 151 Y CB 1.366 39.645 38.460 -0.300 0.000 1.182 151 Y HN 0.054 nan 8.280 nan 0.000 0.463 152 Q N 4.061 123.508 119.800 -0.588 0.000 2.061 152 Q HA 0.260 4.598 4.340 -0.003 0.000 0.195 152 Q C 0.886 176.545 176.000 -0.568 0.000 0.967 152 Q CA 1.319 56.874 55.803 -0.413 0.000 0.829 152 Q CB -0.297 28.265 28.738 -0.294 0.000 0.900 152 Q HN 1.050 nan 8.270 nan 0.000 0.450 153 G N 0.000 108.134 108.800 -1.110 0.000 5.446 153 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 153 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 153 G CA 0.000 44.825 45.100 -0.458 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925