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 2gkm_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FFVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 2 G C 0.000 174.937 174.900 0.061 0.000 0.946 2 G CA 0.000 45.139 45.100 0.065 0.000 0.502 3 L N 0.175 121.440 121.223 0.069 0.000 2.079 3 L HA 0.111 4.445 4.340 -0.010 0.000 0.210 3 L C 2.608 179.499 176.870 0.036 0.000 1.081 3 L CA 2.006 56.880 54.840 0.056 0.000 0.752 3 L CB -0.680 41.409 42.059 0.049 0.000 0.896 3 L HN 0.560 nan 8.230 nan 0.000 0.433 4 L N -1.412 119.829 121.223 0.029 0.000 2.017 4 L HA -0.211 4.123 4.340 -0.010 0.000 0.208 4 L C 2.716 179.598 176.870 0.019 0.000 1.073 4 L CA 1.575 56.427 54.840 0.020 0.000 0.745 4 L CB -0.751 41.318 42.059 0.017 0.000 0.894 4 L HN 0.398 nan 8.230 nan 0.000 0.432 5 S N -0.105 115.607 115.700 0.020 0.000 2.359 5 S HA -0.209 4.256 4.470 -0.010 0.000 0.224 5 S C 2.117 176.727 174.600 0.016 0.000 1.035 5 S CA 1.329 59.539 58.200 0.016 0.000 1.018 5 S CB -0.098 63.111 63.200 0.016 0.000 0.876 5 S HN 0.310 nan 8.310 nan 0.000 0.448 6 R N 0.376 120.889 120.500 0.022 0.000 2.083 6 R HA -0.025 4.309 4.340 -0.010 0.000 0.237 6 R C 2.414 178.725 176.300 0.017 0.000 1.137 6 R CA 1.755 57.867 56.100 0.020 0.000 0.951 6 R CB -0.602 29.715 30.300 0.030 0.000 0.851 6 R HN 0.416 nan 8.270 nan 0.000 0.434 7 L N 0.179 121.413 121.223 0.018 0.000 2.093 7 L HA -0.136 4.199 4.340 -0.010 0.000 0.208 7 L C 2.507 179.384 176.870 0.010 0.000 1.085 7 L CA 1.221 56.069 54.840 0.014 0.000 0.755 7 L CB -0.346 41.721 42.059 0.014 0.000 0.904 7 L HN 0.158 nan 8.230 nan 0.000 0.435 8 R N 0.327 120.833 120.500 0.010 0.000 2.193 8 R HA -0.131 4.203 4.340 -0.010 0.000 0.229 8 R C 1.476 177.780 176.300 0.007 0.000 1.110 8 R CA 0.948 57.053 56.100 0.008 0.000 0.988 8 R CB -0.053 30.252 30.300 0.008 0.000 0.871 8 R HN 0.369 nan 8.270 nan 0.000 0.458 9 K N 0.095 120.499 120.400 0.007 0.000 2.397 9 K HA 0.153 4.467 4.320 -0.010 0.000 0.202 9 K C -0.112 176.491 176.600 0.005 0.000 1.022 9 K CA -0.133 56.158 56.287 0.006 0.000 1.141 9 K CB 0.542 33.046 32.500 0.006 0.000 0.857 9 K HN 0.039 nan 8.250 nan 0.000 0.514 10 R N 1.285 121.789 120.500 0.006 0.000 3.641 10 R HA -0.178 4.156 4.340 -0.010 0.000 0.286 10 R C -1.071 175.233 176.300 0.006 0.000 1.153 10 R CA 0.750 56.853 56.100 0.006 0.000 0.775 10 R CB -2.022 28.280 30.300 0.004 0.000 1.215 10 R HN 0.400 nan 8.270 nan 0.000 0.474 11 E N 1.747 121.951 120.200 0.008 0.000 2.249 11 E HA 0.236 4.580 4.350 -0.010 0.000 0.280 11 E C -1.833 174.774 176.600 0.012 0.000 1.016 11 E CA -1.958 54.447 56.400 0.008 0.000 0.830 11 E CB 0.832 30.537 29.700 0.009 0.000 1.081 11 E HN 0.023 nan 8.360 nan 0.000 0.395 12 P HA 0.059 nan 4.420 nan 0.000 0.272 12 P C -0.257 177.055 177.300 0.020 0.000 1.223 12 P CA 0.025 63.133 63.100 0.013 0.000 0.784 12 P CB 0.677 32.383 31.700 0.010 0.000 0.923 13 I N 1.591 122.173 120.570 0.022 0.000 2.587 13 I HA -0.028 4.137 4.170 -0.010 0.000 0.284 13 I C 1.540 177.679 176.117 0.038 0.000 1.134 13 I CA 0.093 61.412 61.300 0.031 0.000 1.410 13 I CB 0.139 38.153 38.000 0.023 0.000 1.392 13 I HN 0.410 nan 8.210 nan 0.000 0.545 14 S N 6.057 121.793 115.700 0.060 0.000 2.600 14 S HA 0.299 4.763 4.470 -0.010 0.000 0.265 14 S C 1.154 175.802 174.600 0.080 0.000 1.325 14 S CA -0.668 57.576 58.200 0.073 0.000 1.002 14 S CB 1.226 64.489 63.200 0.104 0.000 0.921 14 S HN 0.538 nan 8.310 nan 0.000 0.554 15 I N 0.352 120.967 120.570 0.075 0.000 2.179 15 I HA -0.156 4.008 4.170 -0.010 0.000 0.242 15 I C 2.320 178.490 176.117 0.088 0.000 1.088 15 I CA 1.784 63.120 61.300 0.060 0.000 1.357 15 I CB -0.575 37.454 38.000 0.049 0.000 1.051 15 I HN 0.847 nan 8.210 nan 0.000 0.409 16 Y N 2.016 122.314 120.300 -0.004 0.000 2.102 16 Y HA -0.387 4.159 4.550 -0.007 0.000 0.280 16 Y C 2.231 178.135 175.900 0.006 0.000 1.178 16 Y CA 2.136 60.238 58.100 0.003 0.000 1.146 16 Y CB -0.318 38.151 38.460 0.014 0.000 0.968 16 Y HN 0.204 nan 8.280 nan 0.000 0.504 17 D N -0.032 120.445 120.400 0.127 0.000 2.149 17 D HA -0.157 4.477 4.640 -0.010 0.000 0.201 17 D C 2.085 178.358 176.300 -0.046 0.000 0.972 17 D CA 1.772 55.778 54.000 0.010 0.000 0.835 17 D CB -0.292 40.571 40.800 0.105 0.000 0.966 17 D HN 0.642 nan 8.370 nan 0.000 0.476 18 K N 1.297 121.688 120.400 -0.015 0.000 2.288 18 K HA -0.048 4.267 4.320 -0.010 0.000 0.201 18 K C 2.074 178.644 176.600 -0.051 0.000 1.048 18 K CA 0.793 57.065 56.287 -0.025 0.000 0.956 18 K CB -0.339 32.156 32.500 -0.008 0.000 0.746 18 K HN 0.291 nan 8.250 nan 0.000 0.461 19 I N -3.271 117.255 120.570 -0.074 0.000 3.793 19 I HA 0.370 4.534 4.170 -0.010 0.000 0.315 19 I C 0.765 176.807 176.117 -0.125 0.000 1.275 19 I CA 0.327 61.573 61.300 -0.091 0.000 1.214 19 I CB 0.406 38.352 38.000 -0.088 0.000 1.018 19 I HN 0.279 nan 8.210 nan 0.000 0.439 20 G N 0.758 109.460 108.800 -0.163 0.000 2.159 20 G HA2 0.071 4.025 3.960 -0.010 0.000 0.170 20 G HA3 0.071 4.025 3.960 -0.010 0.000 0.170 20 G C 0.714 175.453 174.900 -0.269 0.000 1.007 20 G CA -0.281 44.719 45.100 -0.168 0.000 0.672 20 G HN 1.305 nan 8.290 nan 0.000 0.507 21 G N -0.457 108.020 108.800 -0.538 0.000 2.569 21 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.259 21 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.259 21 G C 0.506 175.069 174.900 -0.562 0.000 1.263 21 G CA 1.157 45.641 45.100 -1.027 0.000 0.928 21 G HN 1.682 nan 8.290 nan 0.000 0.572 22 H N 0.521 119.419 119.070 -0.286 0.000 2.352 22 H HA -0.008 4.543 4.556 -0.009 0.000 0.299 22 H C 2.614 177.941 175.328 -0.001 0.000 1.097 22 H CA 2.556 58.626 56.048 0.036 0.000 1.311 22 H CB -0.013 29.849 29.762 0.168 0.000 1.377 22 H HN 0.650 nan 8.280 nan 0.000 0.504 23 E N -0.232 120.027 120.200 0.099 0.000 2.077 23 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 23 E C 2.391 178.977 176.600 -0.024 0.000 0.989 23 E CA 0.763 57.195 56.400 0.053 0.000 0.800 23 E CB -0.145 29.579 29.700 0.040 0.000 0.746 23 E HN 0.612 nan 8.360 nan 0.000 0.452 24 A N 1.365 124.139 122.820 -0.075 0.000 1.877 24 A HA -0.177 4.137 4.320 -0.010 0.000 0.216 24 A C 2.186 179.711 177.584 -0.099 0.000 1.186 24 A CA 1.087 53.069 52.037 -0.092 0.000 0.620 24 A CB -0.577 18.348 19.000 -0.125 0.000 0.822 24 A HN 0.140 nan 8.150 nan 0.000 0.443 25 I N -0.721 119.774 120.570 -0.124 0.000 2.226 25 I HA -0.246 3.918 4.170 -0.010 0.000 0.245 25 I C 2.572 178.639 176.117 -0.083 0.000 1.100 25 I CA 1.809 63.043 61.300 -0.110 0.000 1.374 25 I CB -0.589 37.365 38.000 -0.077 0.000 1.057 25 I HN 0.545 nan 8.210 nan 0.000 0.413 26 E N 1.017 121.159 120.200 -0.097 0.000 2.051 26 E HA -0.192 4.152 4.350 -0.010 0.000 0.192 26 E C 2.340 178.949 176.600 0.015 0.000 0.991 26 E CA 1.456 57.839 56.400 -0.027 0.000 0.799 26 E CB 0.181 29.883 29.700 0.003 0.000 0.748 26 E HN 0.239 nan 8.360 nan 0.000 0.449 27 V N 0.353 120.265 119.914 -0.004 0.000 2.358 27 V HA -0.227 3.888 4.120 -0.010 0.000 0.246 27 V C 2.374 178.468 176.094 -0.000 0.000 1.047 27 V CA 1.317 63.619 62.300 0.003 0.000 1.035 27 V CB -0.190 31.628 31.823 -0.009 0.000 0.658 27 V HN 0.200 nan 8.190 nan 0.000 0.452 28 V N -0.345 119.547 119.914 -0.036 0.000 2.295 28 V HA -0.216 3.898 4.120 -0.010 0.000 0.246 28 V C 2.422 178.503 176.094 -0.020 0.000 1.049 28 V CA 1.919 64.180 62.300 -0.065 0.000 1.024 28 V CB -0.383 31.348 31.823 -0.153 0.000 0.648 28 V HN 0.404 nan 8.190 nan 0.000 0.447 29 V N -0.499 119.424 119.914 0.014 0.000 2.343 29 V HA -0.215 3.899 4.120 -0.010 0.000 0.247 29 V C 2.634 178.916 176.094 0.313 0.000 1.051 29 V CA 1.814 64.222 62.300 0.181 0.000 1.036 29 V CB -0.594 31.388 31.823 0.266 0.000 0.654 29 V HN 0.521 nan 8.190 nan 0.000 0.451 30 E N 0.147 120.464 120.200 0.196 0.000 2.038 30 E HA -0.268 4.076 4.350 -0.010 0.000 0.195 30 E C 2.047 178.722 176.600 0.125 0.000 1.000 30 E CA 1.897 58.397 56.400 0.165 0.000 0.803 30 E CB -0.429 29.324 29.700 0.089 0.000 0.750 30 E HN 0.664 nan 8.360 nan 0.000 0.448 31 D N -0.346 120.101 120.400 0.078 0.000 2.097 31 D HA -0.169 4.465 4.640 -0.010 0.000 0.195 31 D C 1.949 178.261 176.300 0.021 0.000 0.989 31 D CA 0.757 54.778 54.000 0.035 0.000 0.827 31 D CB -0.411 40.400 40.800 0.018 0.000 0.966 31 D HN 0.107 nan 8.370 nan 0.000 0.456 32 F N 0.222 120.087 119.950 -0.141 0.000 2.085 32 F HA -0.241 4.279 4.527 -0.012 0.000 0.299 32 F C 1.928 177.521 175.800 -0.344 0.000 1.096 32 F CA 1.661 59.498 58.000 -0.272 0.000 1.227 32 F CB -0.846 37.922 39.000 -0.387 0.000 0.983 32 F HN 0.006 nan 8.300 nan 0.000 0.482 33 F N -0.679 119.080 119.950 -0.319 0.000 2.259 33 F HA -0.111 4.411 4.527 -0.008 0.000 0.298 33 F C 2.258 177.833 175.800 -0.374 0.000 1.088 33 F CA 0.948 58.654 58.000 -0.490 0.000 1.358 33 F CB -0.572 38.238 39.000 -0.316 0.000 1.040 33 F HN -0.195 nan 8.300 nan 0.000 0.505 34 V N 0.404 120.272 119.914 -0.075 0.000 2.287 34 V HA -0.337 3.778 4.120 -0.010 0.000 0.248 34 V C 2.313 178.288 176.094 -0.198 0.000 1.053 34 V CA 1.982 64.220 62.300 -0.102 0.000 1.027 34 V CB -0.636 31.153 31.823 -0.058 0.000 0.646 34 V HN 0.262 nan 8.190 nan 0.000 0.447 35 R N -0.473 119.860 120.500 -0.278 0.000 2.073 35 R HA -0.128 4.206 4.340 -0.010 0.000 0.234 35 R C 2.261 178.113 176.300 -0.745 0.000 1.134 35 R CA 1.557 57.388 56.100 -0.449 0.000 0.952 35 R CB -0.736 29.331 30.300 -0.389 0.000 0.850 35 R HN 0.393 nan 8.270 nan 0.000 0.433 36 V N 1.584 121.036 119.914 -0.770 0.000 2.295 36 V HA -0.223 3.891 4.120 -0.010 0.000 0.246 36 V C 2.247 178.146 176.094 -0.324 0.000 1.049 36 V CA 1.711 63.626 62.300 -0.642 0.000 1.024 36 V CB -0.388 30.966 31.823 -0.781 0.000 0.648 36 V HN 0.304 nan 8.190 nan 0.000 0.447 37 L N -0.111 120.951 121.223 -0.267 0.000 2.291 37 L HA -0.015 4.319 4.340 -0.010 0.000 0.214 37 L C 2.413 179.237 176.870 -0.076 0.000 1.120 37 L CA 1.035 55.803 54.840 -0.120 0.000 0.799 37 L CB -0.574 41.420 42.059 -0.109 0.000 0.925 37 L HN 0.357 nan 8.230 nan 0.000 0.446 38 A N -1.462 121.284 122.820 -0.125 0.000 2.208 38 A HA -0.084 4.231 4.320 -0.010 0.000 0.209 38 A C 0.753 178.311 177.584 -0.043 0.000 1.161 38 A CA 0.254 52.245 52.037 -0.077 0.000 0.782 38 A CB -0.232 18.715 19.000 -0.089 0.000 0.816 38 A HN 0.216 nan 8.150 nan 0.000 0.477 39 D N 0.636 121.004 120.400 -0.053 0.000 2.347 39 D HA 0.188 4.822 4.640 -0.010 0.000 0.235 39 D C 0.332 176.693 176.300 0.101 0.000 1.149 39 D CA -0.127 53.900 54.000 0.045 0.000 0.850 39 D CB 0.892 41.751 40.800 0.098 0.000 1.061 39 D HN 0.382 nan 8.370 nan 0.000 0.487 40 D N 2.409 122.867 120.400 0.098 0.000 2.265 40 D HA -0.236 4.398 4.640 -0.010 0.000 0.208 40 D C 1.171 177.560 176.300 0.149 0.000 0.977 40 D CA 1.254 55.316 54.000 0.103 0.000 0.871 40 D CB -0.114 40.732 40.800 0.077 0.000 0.925 40 D HN 0.466 nan 8.370 nan 0.000 0.485 41 Q N -0.637 119.284 119.800 0.201 0.000 2.435 41 Q HA 0.154 4.488 4.340 -0.010 0.000 0.207 41 Q C 1.699 177.938 176.000 0.399 0.000 0.956 41 Q CA 0.543 56.522 55.803 0.294 0.000 0.917 41 Q CB 0.272 29.207 28.738 0.328 0.000 0.997 41 Q HN 0.440 nan 8.270 nan 0.000 0.497 42 L N -1.213 120.220 121.223 0.349 0.000 2.730 42 L HA 0.064 4.398 4.340 -0.010 0.000 0.236 42 L C 2.257 179.433 176.870 0.510 0.000 1.061 42 L CA 0.395 55.520 54.840 0.475 0.000 0.898 42 L CB -0.003 42.267 42.059 0.351 0.000 1.270 42 L HN 0.109 nan 8.230 nan 0.000 0.500 43 S N 1.265 117.151 115.700 0.310 0.000 2.383 43 S HA -0.219 4.245 4.470 -0.010 0.000 0.229 43 S C 2.091 176.853 174.600 0.270 0.000 1.030 43 S CA 1.143 59.513 58.200 0.283 0.000 1.002 43 S CB -0.503 62.778 63.200 0.135 0.000 0.829 43 S HN 0.336 nan 8.310 nan 0.000 0.467 44 A N 0.858 123.748 122.820 0.115 0.000 2.019 44 A HA 0.142 4.456 4.320 -0.010 0.000 0.219 44 A C 1.822 179.333 177.584 -0.121 0.000 1.164 44 A CA 1.075 53.087 52.037 -0.042 0.000 0.644 44 A CB -1.084 17.819 19.000 -0.162 0.000 0.805 44 A HN 0.542 nan 8.150 nan 0.000 0.449 45 F N -1.488 118.395 119.950 -0.111 0.000 2.250 45 F HA -0.108 4.413 4.527 -0.009 0.000 0.301 45 F C 1.339 176.836 175.800 -0.505 0.000 1.077 45 F CA 1.161 58.933 58.000 -0.380 0.000 1.348 45 F CB -0.298 38.325 39.000 -0.628 0.000 1.040 45 F HN 0.259 nan 8.300 nan 0.000 0.509 46 F N -1.072 118.974 119.950 0.160 0.000 2.664 46 F HA 0.081 4.603 4.527 -0.009 0.000 0.303 46 F C 2.197 178.014 175.800 0.027 0.000 1.092 46 F CA 0.202 58.254 58.000 0.086 0.000 1.305 46 F CB -0.687 38.362 39.000 0.081 0.000 1.054 46 F HN -0.115 nan 8.300 nan 0.000 0.565 47 S N -0.106 115.665 115.700 0.118 0.000 2.368 47 S HA -0.124 4.340 4.470 -0.010 0.000 0.225 47 S C 2.128 176.751 174.600 0.038 0.000 1.030 47 S CA 1.329 59.567 58.200 0.062 0.000 0.999 47 S CB -0.990 62.218 63.200 0.013 0.000 0.844 47 S HN 0.340 nan 8.310 nan 0.000 0.459 48 G N 0.854 109.665 108.800 0.020 0.000 3.233 48 G HA2 0.350 4.304 3.960 -0.010 0.000 0.227 48 G HA3 0.350 4.304 3.960 -0.010 0.000 0.227 48 G C 0.032 174.944 174.900 0.021 0.000 1.175 48 G CA -0.146 44.959 45.100 0.009 0.000 0.781 48 G HN 0.479 nan 8.290 nan 0.000 0.542 49 T N 0.770 115.357 114.554 0.056 0.000 2.875 49 T HA 0.228 4.572 4.350 -0.010 0.000 0.284 49 T C -0.111 174.613 174.700 0.040 0.000 0.995 49 T CA -0.584 61.557 62.100 0.069 0.000 1.060 49 T CB 1.594 70.565 68.868 0.173 0.000 0.967 49 T HN 0.119 nan 8.240 nan 0.000 0.476 50 N N 3.531 122.239 118.700 0.014 0.000 2.508 50 N HA 0.042 4.776 4.740 -0.010 0.000 0.253 50 N C 1.186 176.666 175.510 -0.049 0.000 1.145 50 N CA -0.404 52.638 53.050 -0.013 0.000 0.973 50 N CB 0.207 38.687 38.487 -0.012 0.000 1.305 50 N HN 0.423 nan 8.380 nan 0.000 0.506 51 M N 1.141 120.691 119.600 -0.084 0.000 2.202 51 M HA -0.129 4.345 4.480 -0.010 0.000 0.262 51 M C 1.616 177.804 176.300 -0.186 0.000 1.063 51 M CA 0.961 56.144 55.300 -0.195 0.000 1.097 51 M CB -1.221 31.253 32.600 -0.210 0.000 1.382 51 M HN 0.395 nan 8.290 nan 0.000 0.413 52 S N 0.061 115.701 115.700 -0.100 0.000 2.359 52 S HA -0.160 4.304 4.470 -0.010 0.000 0.224 52 S C 2.023 176.595 174.600 -0.046 0.000 1.035 52 S CA 1.429 59.591 58.200 -0.063 0.000 1.018 52 S CB -0.370 62.810 63.200 -0.034 0.000 0.876 52 S HN 0.478 nan 8.310 nan 0.000 0.448 53 R N 0.604 121.081 120.500 -0.038 0.000 2.073 53 R HA -0.006 4.328 4.340 -0.010 0.000 0.229 53 R C 2.385 178.682 176.300 -0.006 0.000 1.120 53 R CA 0.993 57.086 56.100 -0.011 0.000 0.967 53 R CB -0.447 29.848 30.300 -0.008 0.000 0.862 53 R HN 0.345 nan 8.270 nan 0.000 0.436 54 L N 1.814 123.007 121.223 -0.050 0.000 2.012 54 L HA -0.195 4.139 4.340 -0.010 0.000 0.210 54 L C 1.823 178.672 176.870 -0.035 0.000 1.073 54 L CA 1.942 56.753 54.840 -0.048 0.000 0.748 54 L CB -0.404 41.571 42.059 -0.140 0.000 0.891 54 L HN 0.082 nan 8.230 nan 0.000 0.431 55 K N -0.556 119.749 120.400 -0.158 0.000 2.063 55 K HA -0.137 4.177 4.320 -0.010 0.000 0.208 55 K C 2.034 178.724 176.600 0.150 0.000 1.048 55 K CA 1.291 57.582 56.287 0.006 0.000 0.928 55 K CB -0.837 31.639 32.500 -0.040 0.000 0.713 55 K HN 0.594 nan 8.250 nan 0.000 0.442 56 G N 2.258 111.118 108.800 0.100 0.000 2.476 56 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.218 56 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.218 56 G C 1.437 176.450 174.900 0.189 0.000 1.164 56 G CA 0.813 45.994 45.100 0.134 0.000 0.768 56 G HN 0.125 nan 8.290 nan 0.000 0.560 57 K N 0.272 120.786 120.400 0.190 0.000 2.148 57 K HA 0.004 4.318 4.320 -0.010 0.000 0.204 57 K C 2.584 179.420 176.600 0.394 0.000 1.050 57 K CA 0.718 57.176 56.287 0.284 0.000 0.942 57 K CB -0.370 32.281 32.500 0.252 0.000 0.724 57 K HN 0.318 nan 8.250 nan 0.000 0.446 58 Q N 0.548 120.559 119.800 0.352 0.000 2.079 58 Q HA -0.059 4.275 4.340 -0.010 0.000 0.200 58 Q C 2.287 178.558 176.000 0.452 0.000 0.974 58 Q CA 0.851 56.895 55.803 0.402 0.000 0.840 58 Q CB -0.316 28.802 28.738 0.634 0.000 0.898 58 Q HN 0.058 nan 8.270 nan 0.000 0.430 59 V N 1.579 121.714 119.914 0.369 0.000 2.282 59 V HA -0.294 3.820 4.120 -0.010 0.000 0.249 59 V C 2.114 178.361 176.094 0.254 0.000 1.057 59 V CA 2.175 64.630 62.300 0.258 0.000 1.032 59 V CB -0.557 31.338 31.823 0.120 0.000 0.645 59 V HN 0.403 nan 8.190 nan 0.000 0.447 60 E N -0.830 119.546 120.200 0.293 0.000 2.077 60 E HA -0.234 4.110 4.350 -0.010 0.000 0.193 60 E C 2.014 178.771 176.600 0.261 0.000 0.989 60 E CA 1.629 58.212 56.400 0.305 0.000 0.800 60 E CB -0.258 29.662 29.700 0.367 0.000 0.746 60 E HN 0.639 nan 8.360 nan 0.000 0.452 61 F N 0.261 120.268 119.950 0.095 0.000 2.113 61 F HA -0.171 4.349 4.527 -0.011 0.000 0.297 61 F C 1.809 177.473 175.800 -0.227 0.000 1.103 61 F CA 1.438 59.265 58.000 -0.288 0.000 1.248 61 F CB -0.150 38.488 39.000 -0.603 0.000 0.999 61 F HN -0.071 nan 8.300 nan 0.000 0.475 62 F N 0.137 120.187 119.950 0.166 0.000 2.146 62 F HA -0.126 4.398 4.527 -0.004 0.000 0.298 62 F C 2.568 178.365 175.800 -0.005 0.000 1.096 62 F CA 0.907 58.943 58.000 0.060 0.000 1.275 62 F CB -0.989 38.042 39.000 0.052 0.000 1.008 62 F HN 0.068 nan 8.300 nan 0.000 0.480 63 A N 0.327 123.284 122.820 0.228 0.000 1.873 63 A HA -0.221 4.093 4.320 -0.010 0.000 0.218 63 A C 2.383 179.947 177.584 -0.034 0.000 1.193 63 A CA 2.086 54.236 52.037 0.188 0.000 0.629 63 A CB -1.379 17.750 19.000 0.214 0.000 0.826 63 A HN 0.337 nan 8.150 nan 0.000 0.447 64 A N -0.380 122.373 122.820 -0.112 0.000 1.902 64 A HA 0.160 4.474 4.320 -0.010 0.000 0.217 64 A C 2.494 179.930 177.584 -0.246 0.000 1.181 64 A CA 2.151 54.066 52.037 -0.202 0.000 0.623 64 A CB -1.012 17.856 19.000 -0.220 0.000 0.818 64 A HN 1.158 nan 8.150 nan 0.000 0.443 65 A N -0.624 122.000 122.820 -0.327 0.000 1.972 65 A HA 0.069 4.383 4.320 -0.010 0.000 0.219 65 A C 1.870 179.403 177.584 -0.084 0.000 1.169 65 A CA 1.367 53.243 52.037 -0.269 0.000 0.635 65 A CB -0.406 18.403 19.000 -0.318 0.000 0.810 65 A HN 0.472 nan 8.150 nan 0.000 0.446 66 L N -1.919 119.299 121.223 -0.008 0.000 2.640 66 L HA 0.312 4.646 4.340 -0.010 0.000 0.230 66 L C 1.412 178.319 176.870 0.062 0.000 1.123 66 L CA 0.514 55.391 54.840 0.063 0.000 0.900 66 L CB 0.188 42.331 42.059 0.139 0.000 1.146 66 L HN 0.547 nan 8.230 nan 0.000 0.484 67 G N -0.210 108.563 108.800 -0.045 0.000 2.175 67 G HA2 -0.181 3.774 3.960 -0.010 0.000 0.182 67 G HA3 -0.181 3.774 3.960 -0.010 0.000 0.182 67 G C 0.526 175.263 174.900 -0.271 0.000 1.003 67 G CA -0.401 44.645 45.100 -0.090 0.000 0.666 67 G HN 0.444 nan 8.290 nan 0.000 0.506 68 G N 0.359 108.793 108.800 -0.609 0.000 2.594 68 G HA2 0.532 4.486 3.960 -0.010 0.000 0.243 68 G HA3 0.532 4.486 3.960 -0.010 0.000 0.243 68 G C -0.260 174.332 174.900 -0.513 0.000 1.229 68 G CA -0.079 44.285 45.100 -1.228 0.000 0.843 68 G HN 0.169 nan 8.290 nan 0.000 0.578 69 P HA 0.081 nan 4.420 nan 0.000 0.251 69 P C 0.248 177.491 177.300 -0.094 0.000 1.223 69 P CA 0.394 63.396 63.100 -0.163 0.000 0.796 69 P CB 0.687 32.327 31.700 -0.099 0.000 1.068 70 E N 1.913 122.066 120.200 -0.079 0.000 2.313 70 E HA 0.301 4.645 4.350 -0.010 0.000 0.272 70 E C -2.048 174.564 176.600 0.021 0.000 1.038 70 E CA -2.057 54.343 56.400 -0.001 0.000 0.863 70 E CB 0.368 30.104 29.700 0.059 0.000 1.060 70 E HN 0.211 nan 8.360 nan 0.000 0.402 71 P HA -0.012 nan 4.420 nan 0.000 0.277 71 P C -1.194 176.180 177.300 0.123 0.000 1.240 71 P CA -0.214 62.920 63.100 0.057 0.000 0.798 71 P CB 0.366 32.084 31.700 0.029 0.000 0.979 72 Y N 1.776 122.081 120.300 0.009 0.000 2.393 72 Y HA 0.259 4.803 4.550 -0.009 0.000 0.338 72 Y C 1.189 177.124 175.900 0.058 0.000 1.029 72 Y CA 0.129 58.258 58.100 0.048 0.000 1.239 72 Y CB 0.625 39.111 38.460 0.043 0.000 1.170 72 Y HN 0.430 nan 8.280 nan 0.000 0.515 73 T N 1.738 116.022 114.554 -0.451 0.000 3.129 73 T HA 0.430 4.774 4.350 -0.010 0.000 0.267 73 T C 0.706 175.080 174.700 -0.543 0.000 1.018 73 T CA 0.092 61.964 62.100 -0.381 0.000 0.903 73 T CB -0.426 68.352 68.868 -0.150 0.000 1.067 73 T HN 0.720 nan 8.240 nan 0.000 0.549 74 G N 1.000 109.080 108.800 -1.200 0.000 2.531 74 G HA2 0.674 4.628 3.960 -0.010 0.000 0.281 74 G HA3 0.674 4.628 3.960 -0.010 0.000 0.281 74 G C -0.107 174.564 174.900 -0.382 0.000 1.382 74 G CA -0.560 44.123 45.100 -0.695 0.000 1.045 74 G HN 0.619 nan 8.290 nan 0.000 0.533 75 A N -0.438 122.379 122.820 -0.005 0.000 2.264 75 A HA 0.752 5.066 4.320 -0.010 0.000 0.304 75 A C -2.296 175.441 177.584 0.255 0.000 1.100 75 A CA -1.145 50.945 52.037 0.088 0.000 0.839 75 A CB 0.328 19.353 19.000 0.042 0.000 1.121 75 A HN 0.446 nan 8.150 nan 0.000 0.496 76 P HA 0.055 nan 4.420 nan 0.000 0.268 76 P C 0.996 178.392 177.300 0.160 0.000 1.205 76 P CA -0.234 62.987 63.100 0.201 0.000 0.771 76 P CB 0.301 32.079 31.700 0.130 0.000 0.858 77 M N 2.335 122.028 119.600 0.155 0.000 2.082 77 M HA -0.202 4.272 4.480 -0.010 0.000 0.258 77 M C 1.852 178.283 176.300 0.220 0.000 1.069 77 M CA 2.091 57.489 55.300 0.164 0.000 1.102 77 M CB -1.294 31.342 32.600 0.061 0.000 1.336 77 M HN 0.445 nan 8.290 nan 0.000 0.404 78 K N 0.056 120.533 120.400 0.129 0.000 2.026 78 K HA -0.218 4.096 4.320 -0.010 0.000 0.208 78 K C 2.134 178.791 176.600 0.095 0.000 1.048 78 K CA 1.621 57.970 56.287 0.103 0.000 0.929 78 K CB -0.167 32.371 32.500 0.063 0.000 0.713 78 K HN 0.368 nan 8.250 nan 0.000 0.439 79 Q N 0.325 120.169 119.800 0.073 0.000 2.061 79 Q HA -0.157 4.177 4.340 -0.010 0.000 0.204 79 Q C 1.969 177.977 176.000 0.014 0.000 0.984 79 Q CA 1.924 57.752 55.803 0.043 0.000 0.846 79 Q CB 0.039 28.800 28.738 0.039 0.000 0.902 79 Q HN 0.227 nan 8.270 nan 0.000 0.421 80 V N 0.326 120.232 119.914 -0.014 0.000 2.287 80 V HA -0.271 3.843 4.120 -0.010 0.000 0.248 80 V C 1.687 177.651 176.094 -0.217 0.000 1.053 80 V CA 2.418 64.627 62.300 -0.151 0.000 1.027 80 V CB -0.644 31.015 31.823 -0.273 0.000 0.646 80 V HN 0.489 nan 8.190 nan 0.000 0.447 81 H N -1.506 117.569 119.070 0.008 0.000 2.525 81 H HA 0.140 4.691 4.556 -0.010 0.000 0.275 81 H C 1.417 176.753 175.328 0.013 0.000 0.984 81 H CA -0.029 56.020 56.048 0.003 0.000 1.264 81 H CB 0.039 29.801 29.762 0.000 0.000 1.432 81 H HN 0.442 nan 8.280 nan 0.000 0.549 82 Q N 0.632 120.497 119.800 0.109 0.000 2.315 82 Q HA 0.069 4.403 4.340 -0.010 0.000 0.289 82 Q C 0.822 176.856 176.000 0.056 0.000 1.044 82 Q CA 0.873 56.720 55.803 0.074 0.000 0.920 82 Q CB 0.238 29.007 28.738 0.052 0.000 1.214 82 Q HN 0.683 nan 8.270 nan 0.000 0.392 83 G N 3.706 112.541 108.800 0.058 0.000 2.179 83 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.260 83 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.260 83 G C 0.634 175.569 174.900 0.059 0.000 0.977 83 G CA 0.421 45.550 45.100 0.048 0.000 0.641 83 G HN 0.739 nan 8.290 nan 0.000 0.533 84 R N 0.482 121.033 120.500 0.085 0.000 2.310 84 R HA 0.364 4.698 4.340 -0.010 0.000 0.202 84 R C 1.901 178.323 176.300 0.203 0.000 0.933 84 R CA 0.629 56.801 56.100 0.120 0.000 1.054 84 R CB -0.004 30.372 30.300 0.127 0.000 0.985 84 R HN 1.266 nan 8.270 nan 0.000 0.489 85 G N 2.080 110.982 108.800 0.169 0.000 2.221 85 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.265 85 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.265 85 G C 0.075 175.171 174.900 0.326 0.000 1.041 85 G CA -0.058 45.165 45.100 0.206 0.000 0.807 85 G HN 0.276 nan 8.290 nan 0.000 0.502 86 I N 1.869 122.583 120.570 0.240 0.000 2.352 86 I HA 0.366 4.531 4.170 -0.010 0.000 0.290 86 I C 1.314 177.602 176.117 0.286 0.000 1.036 86 I CA 0.188 61.591 61.300 0.172 0.000 1.336 86 I CB 0.973 38.953 38.000 -0.034 0.000 1.407 86 I HN 0.335 nan 8.210 nan 0.000 0.497 87 T N 2.076 116.935 114.554 0.509 0.000 2.923 87 T HA 0.279 4.623 4.350 -0.010 0.000 0.281 87 T C 0.775 175.578 174.700 0.172 0.000 0.995 87 T CA -0.823 61.421 62.100 0.239 0.000 0.985 87 T CB 1.383 70.335 68.868 0.140 0.000 1.114 87 T HN 0.542 nan 8.240 nan 0.000 0.548 88 M N 0.331 119.989 119.600 0.097 0.000 2.213 88 M HA -0.025 4.449 4.480 -0.010 0.000 0.263 88 M C 1.991 178.368 176.300 0.127 0.000 1.062 88 M CA 1.920 57.276 55.300 0.093 0.000 1.105 88 M CB -1.357 31.259 32.600 0.027 0.000 1.385 88 M HN 0.957 nan 8.290 nan 0.000 0.417 89 H N -1.117 117.934 119.070 -0.031 0.000 2.290 89 H HA -0.182 4.369 4.556 -0.009 0.000 0.298 89 H C 1.773 177.066 175.328 -0.059 0.000 1.087 89 H CA 2.827 58.820 56.048 -0.092 0.000 1.291 89 H CB -0.368 29.268 29.762 -0.211 0.000 1.369 89 H HN 0.641 nan 8.280 nan 0.000 0.492 90 H N -1.636 117.451 119.070 0.029 0.000 2.321 90 H HA -0.082 4.468 4.556 -0.010 0.000 0.300 90 H C 2.019 177.306 175.328 -0.068 0.000 1.087 90 H CA 1.231 57.238 56.048 -0.067 0.000 1.319 90 H CB -0.371 29.338 29.762 -0.088 0.000 1.379 90 H HN 0.368 nan 8.280 nan 0.000 0.501 91 F N 1.528 121.483 119.950 0.007 0.000 2.095 91 F HA -0.282 4.240 4.527 -0.009 0.000 0.298 91 F C 2.363 178.142 175.800 -0.035 0.000 1.104 91 F CA 1.559 59.543 58.000 -0.026 0.000 1.232 91 F CB -0.264 38.714 39.000 -0.037 0.000 0.987 91 F HN -0.010 nan 8.300 nan 0.000 0.475 92 S N 0.986 116.776 115.700 0.150 0.000 2.368 92 S HA -0.183 4.281 4.470 -0.010 0.000 0.225 92 S C 2.083 176.600 174.600 -0.138 0.000 1.030 92 S CA 1.556 59.771 58.200 0.025 0.000 0.999 92 S CB -0.615 62.605 63.200 0.034 0.000 0.844 92 S HN 0.388 nan 8.310 nan 0.000 0.459 93 L N 0.961 122.067 121.223 -0.195 0.000 2.046 93 L HA -0.092 4.242 4.340 -0.010 0.000 0.208 93 L C 2.368 179.115 176.870 -0.207 0.000 1.077 93 L CA 0.899 55.593 54.840 -0.243 0.000 0.747 93 L CB -0.738 41.210 42.059 -0.186 0.000 0.896 93 L HN 0.202 nan 8.230 nan 0.000 0.432 94 V N 0.120 119.974 119.914 -0.100 0.000 2.343 94 V HA -0.291 3.823 4.120 -0.010 0.000 0.247 94 V C 2.754 178.835 176.094 -0.021 0.000 1.051 94 V CA 1.827 64.132 62.300 0.009 0.000 1.036 94 V CB -0.803 30.995 31.823 -0.042 0.000 0.654 94 V HN 0.486 nan 8.190 nan 0.000 0.451 95 A N 0.394 123.064 122.820 -0.251 0.000 1.933 95 A HA -0.088 4.226 4.320 -0.010 0.000 0.218 95 A C 2.415 179.921 177.584 -0.130 0.000 1.175 95 A CA 1.883 53.786 52.037 -0.223 0.000 0.628 95 A CB -1.171 17.691 19.000 -0.230 0.000 0.814 95 A HN 0.531 nan 8.150 nan 0.000 0.444 96 G N -1.219 107.482 108.800 -0.165 0.000 2.418 96 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.217 96 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.217 96 G C 1.492 176.298 174.900 -0.158 0.000 1.158 96 G CA 1.127 46.113 45.100 -0.190 0.000 0.771 96 G HN 0.651 nan 8.290 nan 0.000 0.545 97 H N -0.314 118.755 119.070 -0.002 0.000 2.389 97 H HA -0.010 4.540 4.556 -0.011 0.000 0.299 97 H C 2.517 177.913 175.328 0.114 0.000 1.081 97 H CA 1.219 57.288 56.048 0.036 0.000 1.345 97 H CB -0.500 29.246 29.762 -0.027 0.000 1.393 97 H HN 0.303 nan 8.280 nan 0.000 0.520 98 L N 1.038 122.385 121.223 0.207 0.000 2.017 98 L HA -0.100 4.234 4.340 -0.010 0.000 0.208 98 L C 2.542 179.330 176.870 -0.137 0.000 1.073 98 L CA 1.896 56.650 54.840 -0.143 0.000 0.745 98 L CB -0.894 40.869 42.059 -0.494 0.000 0.894 98 L HN 0.177 nan 8.230 nan 0.000 0.432 99 A N -0.773 121.989 122.820 -0.097 0.000 1.908 99 A HA -0.235 4.079 4.320 -0.010 0.000 0.218 99 A C 1.996 179.549 177.584 -0.052 0.000 1.181 99 A CA 1.946 53.934 52.037 -0.082 0.000 0.627 99 A CB -0.902 18.057 19.000 -0.069 0.000 0.818 99 A HN 0.555 nan 8.150 nan 0.000 0.445 100 D N 0.094 120.484 120.400 -0.018 0.000 2.117 100 D HA -0.066 4.568 4.640 -0.010 0.000 0.197 100 D C 2.220 178.521 176.300 0.001 0.000 0.987 100 D CA 1.574 55.578 54.000 0.006 0.000 0.829 100 D CB -0.480 40.351 40.800 0.050 0.000 0.961 100 D HN 0.437 nan 8.370 nan 0.000 0.460 101 A N 0.528 123.351 122.820 0.006 0.000 1.898 101 A HA -0.101 4.213 4.320 -0.010 0.000 0.216 101 A C 2.391 179.941 177.584 -0.056 0.000 1.181 101 A CA 0.851 52.880 52.037 -0.014 0.000 0.620 101 A CB -0.730 18.273 19.000 0.004 0.000 0.819 101 A HN 0.193 nan 8.150 nan 0.000 0.442 102 L N -0.762 120.407 121.223 -0.089 0.000 2.056 102 L HA -0.152 4.182 4.340 -0.010 0.000 0.207 102 L C 2.794 179.626 176.870 -0.064 0.000 1.078 102 L CA 1.738 56.520 54.840 -0.098 0.000 0.749 102 L CB -0.842 41.144 42.059 -0.123 0.000 0.901 102 L HN 0.334 nan 8.230 nan 0.000 0.433 103 T N -0.111 114.413 114.554 -0.049 0.000 2.708 103 T HA -0.181 4.163 4.350 -0.010 0.000 0.266 103 T C 2.006 176.689 174.700 -0.029 0.000 1.037 103 T CA 1.336 63.414 62.100 -0.035 0.000 1.146 103 T CB -0.297 68.555 68.868 -0.027 0.000 0.865 103 T HN 0.440 nan 8.240 nan 0.000 0.435 104 A N 1.269 124.074 122.820 -0.025 0.000 2.019 104 A HA 0.191 4.506 4.320 -0.010 0.000 0.219 104 A C 2.420 179.990 177.584 -0.024 0.000 1.164 104 A CA 1.624 53.649 52.037 -0.019 0.000 0.644 104 A CB -0.761 18.232 19.000 -0.013 0.000 0.805 104 A HN 0.515 nan 8.150 nan 0.000 0.449 105 A N -1.982 120.817 122.820 -0.034 0.000 2.238 105 A HA 0.419 4.733 4.320 -0.010 0.000 0.208 105 A C 1.730 179.292 177.584 -0.037 0.000 1.177 105 A CA 1.160 53.174 52.037 -0.038 0.000 0.804 105 A CB -0.802 18.168 19.000 -0.052 0.000 0.823 105 A HN 1.866 nan 8.150 nan 0.000 0.482 106 G N -1.341 107.438 108.800 -0.034 0.000 2.132 106 G HA2 -0.187 3.768 3.960 -0.010 0.000 0.234 106 G HA3 -0.187 3.768 3.960 -0.010 0.000 0.234 106 G C 0.129 175.008 174.900 -0.035 0.000 0.989 106 G CA 0.047 45.129 45.100 -0.031 0.000 0.676 106 G HN 0.747 nan 8.290 nan 0.000 0.522 107 V N 1.816 121.704 119.914 -0.043 0.000 2.572 107 V HA 0.324 4.438 4.120 -0.010 0.000 0.291 107 V C -1.097 174.975 176.094 -0.038 0.000 1.039 107 V CA -1.001 61.272 62.300 -0.046 0.000 1.055 107 V CB 0.972 32.759 31.823 -0.060 0.000 0.969 107 V HN 0.185 nan 8.190 nan 0.000 0.482 108 P HA 0.037 nan 4.420 nan 0.000 0.266 108 P C 0.981 178.265 177.300 -0.027 0.000 1.195 108 P CA 0.207 63.292 63.100 -0.025 0.000 0.768 108 P CB 0.534 32.222 31.700 -0.021 0.000 0.838 109 S N 2.074 117.760 115.700 -0.023 0.000 2.387 109 S HA -0.270 4.194 4.470 -0.010 0.000 0.230 109 S C 1.458 176.046 174.600 -0.021 0.000 1.035 109 S CA 1.472 59.658 58.200 -0.023 0.000 1.014 109 S CB -0.962 62.227 63.200 -0.019 0.000 0.836 109 S HN 0.505 nan 8.310 nan 0.000 0.466 110 E N 0.821 121.010 120.200 -0.017 0.000 2.118 110 E HA -0.110 4.234 4.350 -0.010 0.000 0.195 110 E C 2.120 178.711 176.600 -0.015 0.000 0.992 110 E CA 1.703 58.095 56.400 -0.013 0.000 0.804 110 E CB -0.460 29.233 29.700 -0.011 0.000 0.741 110 E HN 0.665 nan 8.360 nan 0.000 0.458 111 T N 1.082 115.625 114.554 -0.019 0.000 2.904 111 T HA -0.042 4.302 4.350 -0.010 0.000 0.267 111 T C 1.948 176.631 174.700 -0.029 0.000 1.059 111 T CA 0.607 62.694 62.100 -0.021 0.000 1.137 111 T CB -0.076 68.777 68.868 -0.025 0.000 0.879 111 T HN 0.121 nan 8.240 nan 0.000 0.467 112 I N 1.355 121.904 120.570 -0.035 0.000 2.179 112 I HA -0.176 3.988 4.170 -0.010 0.000 0.242 112 I C 2.721 178.818 176.117 -0.032 0.000 1.088 112 I CA 1.119 62.392 61.300 -0.045 0.000 1.357 112 I CB -0.899 37.071 38.000 -0.050 0.000 1.051 112 I HN 0.211 nan 8.210 nan 0.000 0.409 113 T N 0.068 114.609 114.554 -0.021 0.000 2.684 113 T HA -0.265 4.079 4.350 -0.010 0.000 0.267 113 T C 1.815 176.512 174.700 -0.004 0.000 1.036 113 T CA 1.803 63.897 62.100 -0.011 0.000 1.148 113 T CB -0.304 68.559 68.868 -0.008 0.000 0.863 113 T HN 0.434 nan 8.240 nan 0.000 0.436 114 E N 0.385 120.581 120.200 -0.005 0.000 2.085 114 E HA -0.125 4.219 4.350 -0.010 0.000 0.194 114 E C 2.125 178.729 176.600 0.007 0.000 0.994 114 E CA 1.053 57.454 56.400 0.001 0.000 0.801 114 E CB -0.223 29.477 29.700 -0.001 0.000 0.743 114 E HN 0.505 nan 8.360 nan 0.000 0.453 115 I N 0.636 121.204 120.570 -0.003 0.000 2.252 115 I HA -0.264 3.900 4.170 -0.010 0.000 0.245 115 I C 2.309 178.438 176.117 0.020 0.000 1.102 115 I CA 0.728 62.030 61.300 0.003 0.000 1.385 115 I CB -0.126 37.852 38.000 -0.037 0.000 1.064 115 I HN 0.202 nan 8.210 nan 0.000 0.414 116 L N 0.369 121.597 121.223 0.007 0.000 2.131 116 L HA -0.149 4.185 4.340 -0.010 0.000 0.210 116 L C 2.575 179.478 176.870 0.056 0.000 1.092 116 L CA 1.382 56.240 54.840 0.030 0.000 0.759 116 L CB -1.000 41.067 42.059 0.013 0.000 0.903 116 L HN 0.329 nan 8.230 nan 0.000 0.435 117 G N -0.744 108.079 108.800 0.038 0.000 2.443 117 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.219 117 G HA3 -0.135 3.819 3.960 -0.010 0.000 0.219 117 G C 1.552 176.480 174.900 0.046 0.000 1.131 117 G CA 0.684 45.806 45.100 0.037 0.000 0.775 117 G HN 0.207 nan 8.290 nan 0.000 0.547 118 V N 1.117 121.063 119.914 0.054 0.000 2.407 118 V HA -0.034 4.081 4.120 -0.010 0.000 0.245 118 V C 2.612 178.767 176.094 0.102 0.000 1.041 118 V CA 0.857 63.194 62.300 0.062 0.000 1.040 118 V CB -0.151 31.707 31.823 0.058 0.000 0.671 118 V HN 0.231 nan 8.190 nan 0.000 0.455 119 I N 0.562 121.216 120.570 0.141 0.000 2.480 119 I HA -0.007 4.157 4.170 -0.010 0.000 0.251 119 I C 2.653 178.939 176.117 0.280 0.000 1.124 119 I CA 1.447 62.878 61.300 0.218 0.000 1.444 119 I CB -1.585 36.547 38.000 0.220 0.000 1.098 119 I HN 0.254 nan 8.210 nan 0.000 0.428 120 A N 1.865 124.817 122.820 0.219 0.000 1.908 120 A HA -0.112 4.203 4.320 -0.010 0.000 0.218 120 A C 0.045 177.645 177.584 0.026 0.000 1.181 120 A CA 1.585 53.752 52.037 0.216 0.000 0.627 120 A CB -2.004 17.078 19.000 0.137 0.000 0.818 120 A HN 0.287 nan 8.150 nan 0.000 0.445 121 P HA -0.079 nan 4.420 nan 0.000 0.225 121 P C 1.047 178.310 177.300 -0.062 0.000 1.148 121 P CA 0.639 63.717 63.100 -0.037 0.000 0.779 121 P CB -0.143 31.554 31.700 -0.004 0.000 0.780 122 L N -1.434 119.791 121.223 0.003 0.000 2.456 122 L HA -0.062 4.272 4.340 -0.010 0.000 0.224 122 L C 2.325 179.093 176.870 -0.171 0.000 1.148 122 L CA 0.754 55.596 54.840 0.004 0.000 0.825 122 L CB -1.004 41.134 42.059 0.133 0.000 0.937 122 L HN -0.029 nan 8.230 nan 0.000 0.450 123 A N 0.545 123.029 122.820 -0.559 0.000 2.024 123 A HA -0.183 4.131 4.320 -0.010 0.000 0.220 123 A C 2.383 179.705 177.584 -0.436 0.000 1.164 123 A CA 1.891 53.315 52.037 -1.021 0.000 0.643 123 A CB -0.848 17.217 19.000 -1.559 0.000 0.806 123 A HN 0.353 nan 8.150 nan 0.000 0.451 124 V N -2.176 117.577 119.914 -0.268 0.000 2.490 124 V HA -0.210 3.905 4.120 -0.010 0.000 0.250 124 V C 1.544 177.580 176.094 -0.098 0.000 1.061 124 V CA 2.472 64.682 62.300 -0.150 0.000 1.064 124 V CB -0.708 31.057 31.823 -0.098 0.000 0.670 124 V HN 0.421 nan 8.190 nan 0.000 0.461 125 D N 0.033 120.380 120.400 -0.088 0.000 2.305 125 D HA 0.087 4.721 4.640 -0.010 0.000 0.206 125 D C 2.165 178.440 176.300 -0.041 0.000 0.974 125 D CA 1.121 55.100 54.000 -0.035 0.000 0.871 125 D CB 0.599 41.397 40.800 -0.003 0.000 0.947 125 D HN 0.480 nan 8.370 nan 0.000 0.516 126 V N 0.868 120.707 119.914 -0.123 0.000 2.500 126 V HA -0.039 4.076 4.120 -0.010 0.000 0.243 126 V C 1.336 177.406 176.094 -0.040 0.000 1.039 126 V CA 1.187 63.383 62.300 -0.174 0.000 1.053 126 V CB -0.168 31.525 31.823 -0.217 0.000 0.695 126 V HN 0.253 nan 8.190 nan 0.000 0.463 127 T N -0.141 114.378 114.554 -0.058 0.000 2.904 127 T HA 0.361 4.705 4.350 -0.010 0.000 0.290 127 T C 0.562 175.277 174.700 0.025 0.000 1.018 127 T CA 0.078 62.177 62.100 -0.002 0.000 1.075 127 T CB 1.221 70.063 68.868 -0.043 0.000 0.986 127 T HN 0.477 nan 8.240 nan 0.000 0.523 128 S N 0.000 115.739 115.700 0.065 0.000 2.498 128 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 128 S CA 0.000 58.244 58.200 0.073 0.000 1.107 128 S CB 0.000 63.259 63.200 0.099 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517