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 2vju_1_A DATA FIRST_RESID 4 DATA SEQUENCE AVLYKSNHNV VYSCKYHIVW CPKYRRKVLV GAVEMRLKEI IQEVAKELRV DATA SEQUENCE EIIEMQTDKD HIHILADIDP SFGVMKFIKT AKGRSSRILR QEFNHLKTKL DATA SEQUENCE PTLWTNSCFI STVGGAPLNV VKQYIENQQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.512 177.584 -0.119 0.000 1.274 4 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 4 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 5 V N 2.324 122.143 119.914 -0.158 0.000 2.383 5 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 5 V C 0.203 176.052 176.094 -0.408 0.000 1.036 5 V CA -0.258 61.835 62.300 -0.345 0.000 0.889 5 V CB 1.139 32.658 31.823 -0.507 0.000 0.985 5 V HN 0.878 nan 8.190 nan 0.000 0.459 6 L N 6.607 127.610 121.223 -0.367 0.000 2.261 6 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 6 L C -0.860 175.779 176.870 -0.385 0.000 1.059 6 L CA -0.017 54.667 54.840 -0.260 0.000 0.816 6 L CB 0.155 42.109 42.059 -0.174 0.000 1.191 6 L HN 0.552 nan 8.230 nan 0.000 0.431 7 Y N 4.653 124.867 120.300 -0.144 0.000 2.299 7 Y HA 0.407 4.957 4.550 0.000 0.000 0.326 7 Y C 0.423 176.152 175.900 -0.285 0.000 1.164 7 Y CA -0.252 57.723 58.100 -0.207 0.000 1.234 7 Y CB 1.104 39.470 38.460 -0.157 0.000 1.219 7 Y HN 0.558 nan 8.280 nan 0.000 0.497 8 K N 1.031 121.200 120.400 -0.386 0.000 2.416 8 K HA 0.796 5.116 4.320 -0.000 0.000 0.244 8 K C -0.821 175.471 176.600 -0.515 0.000 1.044 8 K CA -0.935 55.057 56.287 -0.493 0.000 0.972 8 K CB 1.583 33.673 32.500 -0.684 0.000 1.286 8 K HN 0.691 nan 8.250 nan 0.000 0.500 9 S N 0.073 115.611 115.700 -0.271 0.000 2.542 9 S HA 0.285 4.755 4.470 -0.000 0.000 0.276 9 S C -1.058 173.594 174.600 0.086 0.000 1.148 9 S CA -1.152 57.044 58.200 -0.005 0.000 0.886 9 S CB 0.862 64.058 63.200 -0.008 0.000 1.109 9 S HN 0.740 nan 8.310 nan 0.000 0.458 10 N N 0.747 119.555 118.700 0.180 0.000 2.669 10 N HA 0.385 5.125 4.740 -0.000 0.000 0.306 10 N C 0.800 176.273 175.510 -0.062 0.000 1.352 10 N CA -0.528 52.532 53.050 0.018 0.000 0.886 10 N CB -0.554 37.981 38.487 0.080 0.000 1.107 10 N HN 0.672 nan 8.380 nan 0.000 0.534 11 H N -1.215 117.901 119.070 0.076 0.000 2.457 11 H HA 0.114 4.669 4.556 -0.000 0.000 0.294 11 H C 0.222 175.582 175.328 0.053 0.000 1.064 11 H CA 1.076 57.157 56.048 0.054 0.000 1.330 11 H CB 0.010 29.797 29.762 0.043 0.000 1.395 11 H HN 0.518 nan 8.280 nan 0.000 0.541 12 N N 0.037 118.839 118.700 0.170 0.000 2.166 12 N HA 0.083 4.823 4.740 -0.000 0.000 0.213 12 N C -0.390 175.181 175.510 0.100 0.000 1.222 12 N CA 0.199 53.319 53.050 0.118 0.000 0.900 12 N CB 2.333 40.881 38.487 0.102 0.000 1.055 12 N HN -0.071 nan 8.380 nan 0.000 0.515 13 V N 1.717 121.708 119.914 0.129 0.000 2.638 13 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 13 V C -0.066 176.161 176.094 0.222 0.000 1.052 13 V CA -0.796 61.596 62.300 0.154 0.000 0.885 13 V CB 2.744 34.659 31.823 0.155 0.000 0.999 13 V HN -0.263 nan 8.190 nan 0.000 0.424 14 V N 6.226 126.228 119.914 0.147 0.000 2.465 14 V HA 0.619 4.739 4.120 -0.000 0.000 0.279 14 V C -0.539 175.671 176.094 0.195 0.000 1.045 14 V CA -0.194 62.159 62.300 0.088 0.000 0.938 14 V CB 0.984 32.791 31.823 -0.025 0.000 0.986 14 V HN 0.935 nan 8.190 nan 0.000 0.467 15 Y N 2.041 122.415 120.300 0.123 0.000 2.689 15 Y HA 0.770 5.320 4.550 -0.000 0.000 0.333 15 Y C -0.653 175.376 175.900 0.216 0.000 1.208 15 Y CA -1.205 56.994 58.100 0.165 0.000 1.055 15 Y CB 1.891 40.406 38.460 0.092 0.000 1.304 15 Y HN 0.405 nan 8.280 nan 0.000 0.455 16 S N 1.312 117.235 115.700 0.371 0.000 2.511 16 S HA 0.567 5.037 4.470 -0.000 0.000 0.233 16 S C -2.059 172.639 174.600 0.163 0.000 1.104 16 S CA -0.421 57.863 58.200 0.141 0.000 1.129 16 S CB -0.130 63.005 63.200 -0.109 0.000 1.159 16 S HN 0.879 nan 8.310 nan 0.000 0.451 17 C N 5.213 124.630 119.300 0.194 0.000 2.335 17 C HA 0.575 5.035 4.460 -0.000 0.000 0.318 17 C C -0.081 174.798 174.990 -0.185 0.000 1.150 17 C CA -0.882 58.105 59.018 -0.053 0.000 1.466 17 C CB -0.175 27.595 27.740 0.050 0.000 2.024 17 C HN 0.792 nan 8.230 nan 0.000 0.429 18 K N 2.383 122.581 120.400 -0.337 0.000 2.244 18 K HA 0.676 4.996 4.320 -0.000 0.000 0.260 18 K C -1.399 174.982 176.600 -0.366 0.000 0.951 18 K CA -0.309 55.849 56.287 -0.215 0.000 0.826 18 K CB 1.651 34.090 32.500 -0.102 0.000 1.108 18 K HN 0.573 nan 8.250 nan 0.000 0.433 19 Y N 0.078 120.428 120.300 0.083 0.000 2.462 19 Y HA 0.227 4.777 4.550 -0.000 0.000 0.346 19 Y C -0.265 175.756 175.900 0.202 0.000 0.976 19 Y CA -0.927 57.245 58.100 0.121 0.000 1.044 19 Y CB 1.717 40.244 38.460 0.112 0.000 1.230 19 Y HN 0.563 nan 8.280 nan 0.000 0.455 20 H N 4.005 123.235 119.070 0.268 0.000 2.641 20 H HA 0.554 5.110 4.556 -0.000 0.000 0.295 20 H C -1.199 174.317 175.328 0.314 0.000 1.070 20 H CA -0.476 55.732 56.048 0.267 0.000 1.257 20 H CB 0.361 30.288 29.762 0.274 0.000 1.393 20 H HN 0.617 nan 8.280 nan 0.000 0.464 21 I N 6.204 127.042 120.570 0.447 0.000 2.377 21 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 21 I C -0.692 175.547 176.117 0.202 0.000 0.987 21 I CA -0.866 60.620 61.300 0.309 0.000 1.185 21 I CB 1.803 40.012 38.000 0.347 0.000 1.341 21 I HN 0.318 nan 8.210 nan 0.000 0.455 22 V N 5.447 125.476 119.914 0.192 0.000 2.808 22 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 22 V C -1.295 174.863 176.094 0.108 0.000 1.099 22 V CA -0.525 61.737 62.300 -0.062 0.000 0.920 22 V CB 1.854 33.505 31.823 -0.286 0.000 1.014 22 V HN 0.891 nan 8.190 nan 0.000 0.425 23 W N 3.448 124.681 121.300 -0.112 0.000 3.042 23 W HA 0.855 5.515 4.660 -0.000 0.000 0.342 23 W C -1.429 175.064 176.519 -0.043 0.000 1.240 23 W CA -1.107 56.169 57.345 -0.115 0.000 1.166 23 W CB 0.879 30.194 29.460 -0.242 0.000 1.469 23 W HN 0.575 nan 8.180 nan 0.000 0.579 24 C N 1.316 120.853 119.300 0.394 0.000 2.889 24 C HA 0.733 5.192 4.460 -0.000 0.000 0.307 24 C C -2.162 173.186 174.990 0.597 0.000 1.251 24 C CA -1.545 57.707 59.018 0.391 0.000 1.593 24 C CB 1.883 29.765 27.740 0.235 0.000 2.104 24 C HN 0.422 nan 8.230 nan 0.000 0.476 25 P HA 0.170 nan 4.420 nan 0.000 0.271 25 P C -0.685 176.711 177.300 0.159 0.000 1.233 25 P CA -0.234 63.071 63.100 0.342 0.000 0.789 25 P CB 0.499 32.276 31.700 0.129 0.000 0.951 26 K N 1.443 121.831 120.400 -0.019 0.000 2.485 26 K HA -0.028 4.292 4.320 -0.000 0.000 0.277 26 K C -0.223 176.285 176.600 -0.153 0.000 0.990 26 K CA 0.541 56.689 56.287 -0.232 0.000 0.994 26 K CB -1.076 31.143 32.500 -0.468 0.000 0.906 26 K HN 0.505 nan 8.250 nan 0.000 0.488 27 Y N 1.307 121.642 120.300 0.058 0.000 4.324 27 Y HA -0.385 4.165 4.550 -0.000 0.000 0.224 27 Y C 0.665 176.597 175.900 0.054 0.000 1.113 27 Y CA 0.717 58.844 58.100 0.045 0.000 1.887 27 Y CB -1.451 37.026 38.460 0.029 0.000 1.602 27 Y HN 0.837 nan 8.280 nan 0.000 0.654 28 R N 0.338 120.941 120.500 0.172 0.000 3.502 28 R HA -0.230 4.110 4.340 -0.000 0.000 0.266 28 R C -0.342 176.040 176.300 0.138 0.000 1.077 28 R CA 0.634 56.823 56.100 0.149 0.000 0.718 28 R CB -0.452 29.921 30.300 0.122 0.000 1.120 28 R HN 0.234 nan 8.270 nan 0.000 0.457 29 R N 1.007 121.591 120.500 0.139 0.000 2.590 29 R HA 0.008 4.348 4.340 -0.000 0.000 0.274 29 R C 0.470 176.820 176.300 0.084 0.000 1.061 29 R CA 0.189 56.354 56.100 0.108 0.000 1.081 29 R CB 0.267 30.630 30.300 0.105 0.000 0.984 29 R HN 0.192 nan 8.270 nan 0.000 0.448 30 K N 1.889 122.327 120.400 0.064 0.000 3.192 30 K HA 0.057 4.377 4.320 -0.000 0.000 0.269 30 K C 1.256 177.873 176.600 0.028 0.000 1.270 30 K CA -0.095 56.222 56.287 0.050 0.000 1.249 30 K CB 0.003 32.527 32.500 0.040 0.000 1.528 30 K HN 0.404 nan 8.250 nan 0.000 0.360 31 V N -2.525 117.405 119.914 0.025 0.000 3.608 31 V HA 0.077 4.197 4.120 -0.000 0.000 0.269 31 V C 0.726 176.799 176.094 -0.035 0.000 1.245 31 V CA 0.206 62.507 62.300 0.003 0.000 1.138 31 V CB -0.508 31.314 31.823 -0.002 0.000 0.841 31 V HN 0.346 nan 8.190 nan 0.000 0.451 32 L N 3.705 124.922 121.223 -0.011 0.000 2.416 32 L HA 0.403 4.743 4.340 -0.000 0.000 0.243 32 L C -0.072 176.775 176.870 -0.038 0.000 1.373 32 L CA -0.044 54.787 54.840 -0.016 0.000 1.227 32 L CB -0.380 41.699 42.059 0.032 0.000 1.428 32 L HN 0.438 nan 8.230 nan 0.000 0.425 33 V N -2.654 117.223 119.914 -0.061 0.000 3.167 33 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 33 V C 0.807 176.860 176.094 -0.068 0.000 1.207 33 V CA -0.132 62.138 62.300 -0.050 0.000 1.059 33 V CB 1.035 32.838 31.823 -0.033 0.000 1.079 33 V HN 0.529 nan 8.190 nan 0.000 0.446 34 G N 0.908 109.685 108.800 -0.038 0.000 2.672 34 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.324 34 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.324 34 G C 1.218 176.104 174.900 -0.024 0.000 1.286 34 G CA 1.988 47.075 45.100 -0.021 0.000 1.004 34 G HN 2.310 nan 8.290 nan 0.000 0.548 35 A N -1.456 121.362 122.820 -0.003 0.000 1.930 35 A HA 0.235 4.554 4.320 -0.000 0.000 0.217 35 A C 2.763 180.283 177.584 -0.107 0.000 1.175 35 A CA 2.981 55.058 52.037 0.068 0.000 0.627 35 A CB -0.580 18.602 19.000 0.304 0.000 0.815 35 A HN 1.350 nan 8.150 nan 0.000 0.443 36 V N 0.343 119.956 119.914 -0.502 0.000 2.332 36 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 36 V C 2.574 178.539 176.094 -0.214 0.000 1.055 36 V CA 2.402 64.294 62.300 -0.679 0.000 1.038 36 V CB -0.648 30.771 31.823 -0.673 0.000 0.651 36 V HN 0.818 nan 8.190 nan 0.000 0.450 37 E N -0.257 119.871 120.200 -0.119 0.000 2.047 37 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 37 E C 2.297 178.902 176.600 0.008 0.000 0.987 37 E CA 1.578 57.958 56.400 -0.033 0.000 0.799 37 E CB -0.171 29.509 29.700 -0.032 0.000 0.752 37 E HN 0.564 nan 8.360 nan 0.000 0.449 38 M N 0.233 119.842 119.600 0.016 0.000 2.117 38 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 38 M C 2.170 178.517 176.300 0.078 0.000 1.065 38 M CA 1.348 56.676 55.300 0.047 0.000 1.114 38 M CB -0.024 32.610 32.600 0.056 0.000 1.361 38 M HN 0.009 nan 8.290 nan 0.000 0.408 39 R N 0.360 120.924 120.500 0.106 0.000 2.075 39 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 39 R C 2.163 178.546 176.300 0.139 0.000 1.126 39 R CA 1.079 57.270 56.100 0.152 0.000 0.963 39 R CB -1.441 29.020 30.300 0.268 0.000 0.858 39 R HN 0.413 nan 8.270 nan 0.000 0.435 40 L N 1.897 123.195 121.223 0.125 0.000 2.013 40 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 40 L C 1.911 178.867 176.870 0.144 0.000 1.073 40 L CA 1.948 56.889 54.840 0.168 0.000 0.753 40 L CB -0.342 41.830 42.059 0.187 0.000 0.890 40 L HN 0.016 nan 8.230 nan 0.000 0.432 41 K N -0.651 119.808 120.400 0.100 0.000 2.097 41 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 41 K C 1.994 178.651 176.600 0.095 0.000 1.050 41 K CA 1.665 58.002 56.287 0.084 0.000 0.938 41 K CB -0.140 32.392 32.500 0.053 0.000 0.718 41 K HN 0.506 nan 8.250 nan 0.000 0.442 42 E N 0.833 121.090 120.200 0.094 0.000 2.047 42 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 42 E C 2.053 178.715 176.600 0.102 0.000 0.987 42 E CA 0.953 57.407 56.400 0.089 0.000 0.799 42 E CB -0.092 29.657 29.700 0.083 0.000 0.752 42 E HN 0.235 nan 8.360 nan 0.000 0.449 43 I N 1.077 121.719 120.570 0.119 0.000 2.208 43 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 43 I C 2.353 178.554 176.117 0.139 0.000 1.097 43 I CA 1.137 62.513 61.300 0.126 0.000 1.363 43 I CB -0.219 37.868 38.000 0.146 0.000 1.051 43 I HN 0.128 nan 8.210 nan 0.000 0.413 44 I N -0.035 120.631 120.570 0.160 0.000 2.252 44 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 44 I C 2.650 178.894 176.117 0.213 0.000 1.102 44 I CA 1.022 62.440 61.300 0.198 0.000 1.385 44 I CB -0.426 37.702 38.000 0.212 0.000 1.064 44 I HN 0.320 nan 8.210 nan 0.000 0.414 45 Q N 0.821 120.714 119.800 0.154 0.000 2.061 45 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 45 Q C 2.032 178.100 176.000 0.114 0.000 0.984 45 Q CA 1.716 57.591 55.803 0.121 0.000 0.846 45 Q CB -0.378 28.411 28.738 0.084 0.000 0.902 45 Q HN 0.586 nan 8.270 nan 0.000 0.421 46 E N -0.091 120.173 120.200 0.106 0.000 2.033 46 E HA -0.170 4.179 4.350 -0.000 0.000 0.199 46 E C 2.182 178.847 176.600 0.109 0.000 1.011 46 E CA 1.562 58.017 56.400 0.091 0.000 0.815 46 E CB -0.131 29.619 29.700 0.084 0.000 0.755 46 E HN 0.075 nan 8.360 nan 0.000 0.451 47 V N 1.335 121.337 119.914 0.146 0.000 2.282 47 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 47 V C 2.321 178.556 176.094 0.234 0.000 1.057 47 V CA 1.990 64.401 62.300 0.185 0.000 1.032 47 V CB -0.803 31.136 31.823 0.193 0.000 0.645 47 V HN 0.375 nan 8.190 nan 0.000 0.447 48 A N -0.561 122.422 122.820 0.271 0.000 1.902 48 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 48 A C 2.351 179.956 177.584 0.035 0.000 1.181 48 A CA 2.266 54.392 52.037 0.149 0.000 0.623 48 A CB -0.489 18.568 19.000 0.095 0.000 0.818 48 A HN 0.544 nan 8.150 nan 0.000 0.443 49 K N -0.247 120.181 120.400 0.047 0.000 2.025 49 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 49 K C 1.886 178.488 176.600 0.004 0.000 1.049 49 K CA 1.607 57.903 56.287 0.014 0.000 0.933 49 K CB -0.177 32.337 32.500 0.024 0.000 0.714 49 K HN 0.617 nan 8.250 nan 0.000 0.438 50 E N 0.001 120.219 120.200 0.030 0.000 2.204 50 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 50 E C 1.040 177.631 176.600 -0.014 0.000 0.989 50 E CA 0.678 57.091 56.400 0.022 0.000 0.824 50 E CB 0.156 29.887 29.700 0.052 0.000 0.756 50 E HN 0.153 nan 8.360 nan 0.000 0.477 51 L N 0.246 121.453 121.223 -0.027 0.000 2.741 51 L HA 0.170 4.510 4.340 -0.000 0.000 0.237 51 L C 0.095 176.773 176.870 -0.321 0.000 1.178 51 L CA 0.385 55.120 54.840 -0.174 0.000 0.973 51 L CB -0.222 41.828 42.059 -0.015 0.000 1.255 51 L HN -0.020 nan 8.230 nan 0.000 0.498 52 R N -1.751 118.638 120.500 -0.185 0.000 3.627 52 R HA -0.152 4.188 4.340 -0.000 0.000 0.281 52 R C -0.266 175.928 176.300 -0.177 0.000 1.140 52 R CA 0.224 56.225 56.100 -0.165 0.000 0.761 52 R CB -2.419 27.773 30.300 -0.180 0.000 1.181 52 R HN 0.081 nan 8.270 nan 0.000 0.472 53 V N 1.071 120.869 119.914 -0.193 0.000 2.394 53 V HA 0.139 4.259 4.120 -0.000 0.000 0.282 53 V C 0.674 176.659 176.094 -0.182 0.000 1.031 53 V CA -0.502 61.647 62.300 -0.251 0.000 0.881 53 V CB 1.639 33.146 31.823 -0.527 0.000 0.982 53 V HN 0.178 nan 8.190 nan 0.000 0.451 54 E N 5.146 125.268 120.200 -0.131 0.000 2.194 54 E HA 0.343 4.693 4.350 -0.000 0.000 0.284 54 E C -0.808 175.738 176.600 -0.091 0.000 1.035 54 E CA -0.483 55.864 56.400 -0.087 0.000 0.836 54 E CB 0.854 30.518 29.700 -0.059 0.000 1.070 54 E HN 0.629 nan 8.360 nan 0.000 0.401 55 I N 7.162 127.696 120.570 -0.059 0.000 2.282 55 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 55 I C 0.978 177.086 176.117 -0.015 0.000 1.090 55 I CA -0.217 61.068 61.300 -0.025 0.000 1.231 55 I CB 0.633 38.645 38.000 0.019 0.000 1.434 55 I HN 0.736 nan 8.210 nan 0.000 0.487 56 I N 3.873 124.432 120.570 -0.017 0.000 2.353 56 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 56 I C 0.803 176.908 176.117 -0.021 0.000 1.119 56 I CA 1.203 62.488 61.300 -0.024 0.000 1.417 56 I CB 0.085 38.067 38.000 -0.031 0.000 1.078 56 I HN 0.552 nan 8.210 nan 0.000 0.421 57 E N 0.174 120.368 120.200 -0.009 0.000 2.390 57 E HA 0.583 4.933 4.350 -0.000 0.000 0.280 57 E C -1.204 175.401 176.600 0.008 0.000 0.992 57 E CA -0.613 55.778 56.400 -0.015 0.000 0.790 57 E CB 1.751 31.425 29.700 -0.043 0.000 1.248 57 E HN 0.034 nan 8.360 nan 0.000 0.447 58 M N 3.068 122.671 119.600 0.004 0.000 2.296 58 M HA 0.391 4.871 4.480 -0.000 0.000 0.268 58 M C -2.147 174.151 176.300 -0.003 0.000 1.048 58 M CA -0.344 54.965 55.300 0.015 0.000 0.966 58 M CB 1.439 34.058 32.600 0.031 0.000 1.912 58 M HN 0.388 nan 8.290 nan 0.000 0.484 59 Q N 2.572 122.370 119.800 -0.002 0.000 2.379 59 Q HA 0.609 4.949 4.340 -0.000 0.000 0.278 59 Q C -0.994 174.986 176.000 -0.034 0.000 1.068 59 Q CA -0.455 55.336 55.803 -0.021 0.000 0.816 59 Q CB 2.675 31.392 28.738 -0.035 0.000 1.387 59 Q HN 0.869 nan 8.270 nan 0.000 0.413 60 T N -2.135 112.375 114.554 -0.074 0.000 2.952 60 T HA 0.625 4.975 4.350 -0.000 0.000 0.286 60 T C -0.398 174.197 174.700 -0.176 0.000 1.024 60 T CA -0.603 61.409 62.100 -0.146 0.000 1.029 60 T CB 1.569 70.375 68.868 -0.103 0.000 1.094 60 T HN 0.390 nan 8.240 nan 0.000 0.515 61 D N -0.169 120.031 120.400 -0.333 0.000 2.968 61 D HA 0.264 4.904 4.640 -0.000 0.000 0.301 61 D C 0.517 176.706 176.300 -0.185 0.000 1.226 61 D CA -0.562 53.285 54.000 -0.256 0.000 0.746 61 D CB -0.369 40.293 40.800 -0.230 0.000 1.278 61 D HN 0.827 nan 8.370 nan 0.000 0.544 62 K N -0.175 120.165 120.400 -0.100 0.000 6.035 62 K HA -0.261 4.059 4.320 -0.000 0.000 0.451 62 K C 0.228 176.836 176.600 0.014 0.000 0.399 62 K CA 2.114 58.385 56.287 -0.027 0.000 1.899 62 K CB -1.085 31.419 32.500 0.007 0.000 0.814 62 K HN 0.408 nan 8.250 nan 0.000 0.694 63 D N 0.153 120.585 120.400 0.054 0.000 2.599 63 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 63 D C -0.065 176.372 176.300 0.228 0.000 1.313 63 D CA -0.130 53.958 54.000 0.146 0.000 0.815 63 D CB -0.097 40.801 40.800 0.164 0.000 1.077 63 D HN 0.597 nan 8.370 nan 0.000 0.492 64 H N -1.737 117.346 119.070 0.022 0.000 3.005 64 H HA 0.393 4.949 4.556 -0.000 0.000 0.311 64 H C -1.872 173.349 175.328 -0.178 0.000 1.366 64 H CA -0.991 55.009 56.048 -0.080 0.000 1.210 64 H CB 0.529 30.210 29.762 -0.135 0.000 1.894 64 H HN 0.023 nan 8.280 nan 0.000 0.520 65 I N 2.095 122.406 120.570 -0.432 0.000 2.545 65 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 65 I C -0.948 174.875 176.117 -0.491 0.000 1.040 65 I CA -0.697 60.298 61.300 -0.508 0.000 1.068 65 I CB 1.559 39.147 38.000 -0.686 0.000 1.251 65 I HN 0.609 nan 8.210 nan 0.000 0.424 66 H N 7.863 126.819 119.070 -0.190 0.000 2.467 66 H HA 0.561 5.117 4.556 -0.000 0.000 0.326 66 H C -0.916 174.388 175.328 -0.039 0.000 1.094 66 H CA -0.378 55.667 56.048 -0.006 0.000 1.253 66 H CB 2.104 31.926 29.762 0.101 0.000 1.439 66 H HN 0.451 nan 8.280 nan 0.000 0.479 67 I N 3.886 124.559 120.570 0.172 0.000 2.569 67 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 67 I C -1.033 175.220 176.117 0.226 0.000 1.088 67 I CA -0.792 60.597 61.300 0.149 0.000 1.047 67 I CB 2.606 40.696 38.000 0.150 0.000 1.237 67 I HN 0.174 nan 8.210 nan 0.000 0.421 68 L N 6.813 128.115 121.223 0.131 0.000 2.294 68 L HA 0.859 5.199 4.340 -0.000 0.000 0.283 68 L C -0.434 176.489 176.870 0.088 0.000 1.015 68 L CA -0.133 54.770 54.840 0.105 0.000 0.831 68 L CB 0.890 42.951 42.059 0.003 0.000 1.217 68 L HN 0.697 nan 8.230 nan 0.000 0.420 69 A N 3.433 126.327 122.820 0.124 0.000 2.454 69 A HA 0.645 4.965 4.320 -0.000 0.000 0.302 69 A C -1.472 176.159 177.584 0.078 0.000 1.079 69 A CA -0.661 51.399 52.037 0.038 0.000 0.731 69 A CB 1.317 20.270 19.000 -0.079 0.000 1.299 69 A HN 0.629 nan 8.150 nan 0.000 0.413 70 D N 0.952 121.360 120.400 0.014 0.000 2.349 70 D HA 0.615 5.255 4.640 -0.000 0.000 0.232 70 D C -0.890 175.461 176.300 0.084 0.000 1.071 70 D CA 0.104 54.147 54.000 0.070 0.000 0.832 70 D CB 0.446 41.264 40.800 0.031 0.000 1.086 70 D HN 0.382 nan 8.370 nan 0.000 0.504 71 I N 2.374 123.058 120.570 0.191 0.000 2.545 71 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 71 I C -0.125 176.023 176.117 0.053 0.000 1.040 71 I CA -1.150 60.226 61.300 0.126 0.000 1.068 71 I CB 1.944 40.035 38.000 0.152 0.000 1.251 71 I HN 0.324 nan 8.210 nan 0.000 0.424 72 D N 8.360 128.688 120.400 -0.120 0.000 2.472 72 D HA 0.006 4.646 4.640 -0.000 0.000 0.248 72 D C -1.437 174.719 176.300 -0.241 0.000 1.174 72 D CA -1.278 52.393 54.000 -0.548 0.000 0.883 72 D CB 1.448 42.087 40.800 -0.267 0.000 1.149 72 D HN 0.277 nan 8.370 nan 0.000 0.488 73 P HA -0.169 nan 4.420 nan 0.000 0.216 73 P C 1.439 178.715 177.300 -0.040 0.000 1.150 73 P CA 0.828 63.876 63.100 -0.087 0.000 0.837 73 P CB 0.264 31.914 31.700 -0.083 0.000 0.786 74 S N -1.400 114.266 115.700 -0.057 0.000 2.368 74 S HA -0.138 4.331 4.470 -0.000 0.000 0.224 74 S C 1.786 176.411 174.600 0.042 0.000 1.029 74 S CA 0.558 58.760 58.200 0.003 0.000 0.988 74 S CB -1.064 62.149 63.200 0.022 0.000 0.838 74 S HN -0.014 nan 8.310 nan 0.000 0.462 75 F N 2.058 121.963 119.950 -0.074 0.000 2.134 75 F HA 0.225 4.752 4.527 -0.000 0.000 0.299 75 F C 1.124 176.903 175.800 -0.035 0.000 1.097 75 F CA 1.451 59.426 58.000 -0.042 0.000 1.264 75 F CB -0.601 38.374 39.000 -0.040 0.000 1.001 75 F HN 0.386 nan 8.300 nan 0.000 0.479 76 G N -0.061 108.723 108.800 -0.027 0.000 3.055 76 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 76 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 76 G C 0.166 175.020 174.900 -0.078 0.000 1.087 76 G CA -0.333 44.693 45.100 -0.124 0.000 0.779 76 G HN 0.624 nan 8.290 nan 0.000 0.599 77 V N 4.049 123.881 119.914 -0.136 0.000 2.515 77 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 77 V C 2.634 178.670 176.094 -0.096 0.000 1.058 77 V CA 2.509 64.693 62.300 -0.193 0.000 1.064 77 V CB -0.303 31.075 31.823 -0.742 0.000 0.675 77 V HN 0.757 nan 8.190 nan 0.000 0.461 78 M N -0.408 119.100 119.600 -0.154 0.000 2.296 78 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 78 M C 2.051 178.256 176.300 -0.158 0.000 1.064 78 M CA 1.532 56.740 55.300 -0.154 0.000 1.109 78 M CB -1.267 31.239 32.600 -0.157 0.000 1.396 78 M HN 0.349 nan 8.290 nan 0.000 0.430 79 K N -0.377 119.907 120.400 -0.193 0.000 2.062 79 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 79 K C 1.952 178.548 176.600 -0.007 0.000 1.051 79 K CA 0.997 57.138 56.287 -0.243 0.000 0.941 79 K CB -0.130 31.957 32.500 -0.688 0.000 0.719 79 K HN 0.163 nan 8.250 nan 0.000 0.440 80 F N 1.668 121.644 119.950 0.043 0.000 2.113 80 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 80 F C 1.654 177.462 175.800 0.013 0.000 1.103 80 F CA 1.273 59.362 58.000 0.149 0.000 1.248 80 F CB -0.232 38.881 39.000 0.187 0.000 0.999 80 F HN -0.059 nan 8.300 nan 0.000 0.475 81 I N 0.608 121.011 120.570 -0.279 0.000 2.286 81 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 81 I C 2.569 178.361 176.117 -0.542 0.000 1.115 81 I CA 1.730 62.730 61.300 -0.501 0.000 1.392 81 I CB -0.605 37.218 38.000 -0.296 0.000 1.065 81 I HN 0.167 nan 8.210 nan 0.000 0.418 82 K N 0.725 120.921 120.400 -0.341 0.000 2.097 82 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 82 K C 1.946 178.396 176.600 -0.251 0.000 1.049 82 K CA 1.896 58.013 56.287 -0.283 0.000 0.933 82 K CB -0.054 32.333 32.500 -0.189 0.000 0.717 82 K HN 0.221 nan 8.250 nan 0.000 0.442 83 T N 0.524 114.951 114.554 -0.213 0.000 2.857 83 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 83 T C 1.907 176.497 174.700 -0.183 0.000 1.048 83 T CA 1.023 63.046 62.100 -0.129 0.000 1.139 83 T CB -0.156 68.714 68.868 0.004 0.000 0.874 83 T HN 0.392 nan 8.240 nan 0.000 0.455 84 A N 2.032 124.620 122.820 -0.386 0.000 1.898 84 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 84 A C 2.289 179.729 177.584 -0.241 0.000 1.181 84 A CA 1.188 53.028 52.037 -0.328 0.000 0.620 84 A CB -0.273 18.393 19.000 -0.556 0.000 0.819 84 A HN 0.379 nan 8.150 nan 0.000 0.442 85 K N -0.869 119.215 120.400 -0.526 0.000 2.044 85 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 85 K C 2.244 178.848 176.600 0.007 0.000 1.049 85 K CA 0.972 56.940 56.287 -0.533 0.000 0.945 85 K CB -0.518 31.349 32.500 -1.056 0.000 0.724 85 K HN 0.412 nan 8.250 nan 0.000 0.440 86 G N 1.974 110.722 108.800 -0.086 0.000 2.459 86 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 86 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 86 G C 1.610 176.536 174.900 0.043 0.000 1.183 86 G CA 0.764 45.861 45.100 -0.005 0.000 0.776 86 G HN 0.227 nan 8.290 nan 0.000 0.552 87 R N 0.701 121.218 120.500 0.028 0.000 2.073 87 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 87 R C 3.008 179.372 176.300 0.107 0.000 1.134 87 R CA 2.012 58.145 56.100 0.056 0.000 0.952 87 R CB -0.387 29.942 30.300 0.049 0.000 0.850 87 R HN 0.487 nan 8.270 nan 0.000 0.433 88 S N -0.509 115.296 115.700 0.175 0.000 2.400 88 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 88 S C 2.089 176.824 174.600 0.225 0.000 1.025 88 S CA 1.586 59.943 58.200 0.262 0.000 0.993 88 S CB -0.379 63.079 63.200 0.429 0.000 0.808 88 S HN 0.341 nan 8.310 nan 0.000 0.478 89 S N 1.937 117.771 115.700 0.225 0.000 2.355 89 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 89 S C 2.095 176.693 174.600 -0.004 0.000 1.031 89 S CA 1.405 59.612 58.200 0.011 0.000 0.993 89 S CB -0.486 62.716 63.200 0.004 0.000 0.859 89 S HN 0.681 nan 8.310 nan 0.000 0.453 90 R N 0.889 121.406 120.500 0.029 0.000 2.083 90 R HA 0.043 4.383 4.340 -0.000 0.000 0.237 90 R C 2.137 178.450 176.300 0.020 0.000 1.137 90 R CA 2.019 58.127 56.100 0.014 0.000 0.951 90 R CB -0.636 29.674 30.300 0.018 0.000 0.851 90 R HN 0.527 nan 8.270 nan 0.000 0.434 91 I N 0.218 120.817 120.570 0.048 0.000 2.286 91 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 91 I C 2.080 178.241 176.117 0.072 0.000 1.104 91 I CA 1.070 62.402 61.300 0.053 0.000 1.397 91 I CB -0.248 37.795 38.000 0.072 0.000 1.072 91 I HN 0.197 nan 8.210 nan 0.000 0.417 92 L N 0.217 121.504 121.223 0.107 0.000 2.093 92 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 92 L C 2.670 179.616 176.870 0.127 0.000 1.085 92 L CA 1.285 56.238 54.840 0.187 0.000 0.755 92 L CB -0.542 41.577 42.059 0.099 0.000 0.904 92 L HN 0.155 nan 8.230 nan 0.000 0.435 93 R N -0.439 120.066 120.500 0.008 0.000 2.148 93 R HA -0.129 4.211 4.340 -0.000 0.000 0.227 93 R C 2.303 178.585 176.300 -0.029 0.000 1.103 93 R CA 0.993 57.074 56.100 -0.033 0.000 0.983 93 R CB -0.067 30.194 30.300 -0.065 0.000 0.874 93 R HN 0.472 nan 8.270 nan 0.000 0.451 94 Q N -0.107 119.678 119.800 -0.026 0.000 2.137 94 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 94 Q C 1.541 177.479 176.000 -0.104 0.000 0.960 94 Q CA 1.045 56.819 55.803 -0.050 0.000 0.847 94 Q CB 0.271 28.985 28.738 -0.039 0.000 0.915 94 Q HN 0.396 nan 8.270 nan 0.000 0.448 95 E N -0.368 119.745 120.200 -0.144 0.000 2.216 95 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 95 E C -0.433 175.728 176.600 -0.732 0.000 0.988 95 E CA 0.488 56.638 56.400 -0.416 0.000 0.834 95 E CB 0.348 29.755 29.700 -0.488 0.000 0.772 95 E HN 0.162 nan 8.360 nan 0.000 0.479 96 F N 1.001 120.885 119.950 -0.110 0.000 2.691 96 F HA 0.218 4.745 4.527 -0.000 0.000 0.371 96 F C 0.980 176.635 175.800 -0.242 0.000 1.159 96 F CA -0.717 57.177 58.000 -0.177 0.000 1.174 96 F CB 0.478 39.298 39.000 -0.299 0.000 1.419 96 F HN -0.146 nan 8.300 nan 0.000 0.514 97 N N 1.613 120.305 118.700 -0.014 0.000 2.182 97 N HA -0.316 4.424 4.740 -0.000 0.000 0.192 97 N C 1.887 177.407 175.510 0.017 0.000 1.007 97 N CA 2.316 55.366 53.050 -0.001 0.000 0.873 97 N CB -0.001 38.501 38.487 0.024 0.000 0.998 97 N HN 0.829 nan 8.380 nan 0.000 0.436 98 H N -0.568 118.546 119.070 0.073 0.000 2.457 98 H HA 0.041 4.597 4.556 -0.000 0.000 0.294 98 H C 2.270 177.616 175.328 0.030 0.000 1.064 98 H CA 0.829 56.906 56.048 0.047 0.000 1.330 98 H CB -0.559 29.231 29.762 0.047 0.000 1.395 98 H HN 0.177 nan 8.280 nan 0.000 0.541 99 L N -0.008 121.010 121.223 -0.342 0.000 2.201 99 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 99 L C 2.628 179.436 176.870 -0.104 0.000 1.105 99 L CA 1.595 56.308 54.840 -0.212 0.000 0.775 99 L CB -0.281 41.614 42.059 -0.273 0.000 0.913 99 L HN 0.315 nan 8.230 nan 0.000 0.440 100 K N -0.222 120.134 120.400 -0.073 0.000 2.166 100 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 100 K C 2.153 178.749 176.600 -0.006 0.000 1.052 100 K CA 1.434 57.697 56.287 -0.041 0.000 0.969 100 K CB 0.133 32.612 32.500 -0.034 0.000 0.761 100 K HN 0.298 nan 8.250 nan 0.000 0.459 101 T N -1.502 113.063 114.554 0.019 0.000 2.978 101 T HA 0.049 4.399 4.350 -0.000 0.000 0.262 101 T C 1.486 176.214 174.700 0.047 0.000 1.063 101 T CA 0.661 62.782 62.100 0.035 0.000 1.140 101 T CB 0.010 68.905 68.868 0.046 0.000 0.886 101 T HN 0.122 nan 8.240 nan 0.000 0.470 102 K N 0.441 120.880 120.400 0.065 0.000 2.374 102 K HA 0.405 4.725 4.320 -0.000 0.000 0.196 102 K C -0.094 176.562 176.600 0.094 0.000 1.023 102 K CA 0.056 56.389 56.287 0.076 0.000 1.103 102 K CB 0.332 32.888 32.500 0.093 0.000 0.848 102 K HN 0.361 nan 8.250 nan 0.000 0.528 103 L N 1.195 122.460 121.223 0.069 0.000 2.431 103 L HA 0.272 4.612 4.340 -0.000 0.000 0.266 103 L C -1.849 175.037 176.870 0.028 0.000 0.978 103 L CA -1.895 52.992 54.840 0.079 0.000 0.822 103 L CB 2.325 44.386 42.059 0.004 0.000 1.310 103 L HN -0.199 nan 8.230 nan 0.000 0.409 104 P HA -0.043 nan 4.420 nan 0.000 0.219 104 P C 0.243 177.513 177.300 -0.050 0.000 1.150 104 P CA 0.986 64.088 63.100 0.004 0.000 0.814 104 P CB 0.235 31.951 31.700 0.027 0.000 0.787 105 T N -4.257 110.235 114.554 -0.103 0.000 2.843 105 T HA 0.369 4.719 4.350 -0.000 0.000 0.302 105 T C 0.392 174.963 174.700 -0.216 0.000 1.232 105 T CA -0.809 61.211 62.100 -0.135 0.000 1.009 105 T CB 1.414 70.213 68.868 -0.114 0.000 1.254 105 T HN -0.171 nan 8.240 nan 0.000 0.504 106 L N -0.436 120.591 121.223 -0.326 0.000 2.095 106 L HA 0.464 4.804 4.340 -0.000 0.000 0.204 106 L C 0.224 176.720 176.870 -0.623 0.000 1.080 106 L CA 0.801 55.282 54.840 -0.599 0.000 0.759 106 L CB -0.546 40.941 42.059 -0.953 0.000 0.914 106 L HN 0.766 nan 8.230 nan 0.000 0.439 107 W N -1.030 120.231 121.300 -0.066 0.000 2.848 107 W HA 0.536 5.196 4.660 0.000 0.000 0.396 107 W C 0.554 177.002 176.519 -0.119 0.000 1.553 107 W CA -0.213 57.091 57.345 -0.069 0.000 1.488 107 W CB -0.040 29.332 29.460 -0.146 0.000 1.732 107 W HN -0.056 nan 8.180 nan 0.000 0.681 108 T N -1.949 112.722 114.554 0.195 0.000 2.905 108 T HA 0.206 4.556 4.350 -0.000 0.000 0.283 108 T C 0.479 175.182 174.700 0.004 0.000 1.031 108 T CA -0.812 61.314 62.100 0.042 0.000 1.002 108 T CB 1.040 69.935 68.868 0.045 0.000 1.200 108 T HN 0.527 nan 8.240 nan 0.000 0.560 109 N N 0.221 118.907 118.700 -0.024 0.000 2.398 109 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 109 N C 0.436 175.913 175.510 -0.055 0.000 1.122 109 N CA -0.232 52.788 53.050 -0.051 0.000 0.866 109 N CB -0.075 38.388 38.487 -0.040 0.000 0.970 109 N HN 0.687 nan 8.380 nan 0.000 0.462 110 S N 0.170 115.855 115.700 -0.026 0.000 2.689 110 S HA 0.799 5.269 4.470 -0.000 0.000 0.306 110 S C 0.046 174.655 174.600 0.015 0.000 1.104 110 S CA -0.516 57.680 58.200 -0.007 0.000 0.973 110 S CB 1.975 65.191 63.200 0.026 0.000 1.121 110 S HN 0.504 nan 8.310 nan 0.000 0.523 111 C N -0.848 118.481 119.300 0.048 0.000 3.295 111 C HA 0.855 5.315 4.460 -0.000 0.000 0.341 111 C C -1.365 173.721 174.990 0.160 0.000 1.418 111 C CA -1.243 57.853 59.018 0.131 0.000 1.240 111 C CB 0.071 27.866 27.740 0.091 0.000 1.562 111 C HN 1.021 nan 8.230 nan 0.000 0.457 112 F N 1.292 121.256 119.950 0.023 0.000 2.495 112 F HA 0.900 5.427 4.527 0.000 0.000 0.327 112 F C -0.887 174.908 175.800 -0.009 0.000 1.103 112 F CA -1.020 56.968 58.000 -0.020 0.000 0.949 112 F CB 1.021 39.976 39.000 -0.075 0.000 1.142 112 F HN 0.678 nan 8.300 nan 0.000 0.457 113 I N 5.137 125.286 120.570 -0.702 0.000 2.571 113 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 113 I C -1.234 174.570 176.117 -0.523 0.000 1.115 113 I CA -0.603 60.456 61.300 -0.401 0.000 1.045 113 I CB 2.335 40.240 38.000 -0.159 0.000 1.238 113 I HN 0.679 nan 8.210 nan 0.000 0.424 114 S N 2.310 117.869 115.700 -0.234 0.000 2.540 114 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 114 S C -0.384 174.282 174.600 0.110 0.000 1.123 114 S CA -0.733 57.412 58.200 -0.090 0.000 0.907 114 S CB 1.824 64.974 63.200 -0.084 0.000 1.081 114 S HN 0.648 nan 8.310 nan 0.000 0.476 115 T N -0.448 114.139 114.554 0.056 0.000 2.849 115 T HA 0.750 5.100 4.350 -0.000 0.000 0.284 115 T C -0.048 174.641 174.700 -0.019 0.000 1.004 115 T CA -0.684 61.386 62.100 -0.050 0.000 1.021 115 T CB 1.289 70.094 68.868 -0.106 0.000 1.013 115 T HN 1.515 nan 8.240 nan 0.000 0.527 116 V N -0.152 119.717 119.914 -0.074 0.000 3.077 116 V HA 0.789 4.909 4.120 -0.000 0.000 0.299 116 V C -0.376 175.676 176.094 -0.069 0.000 1.276 116 V CA 0.041 62.322 62.300 -0.033 0.000 0.993 116 V CB 1.899 33.728 31.823 0.010 0.000 1.076 116 V HN 1.446 nan 8.190 nan 0.000 0.434 117 G N 2.178 110.950 108.800 -0.047 0.000 2.818 117 G HA2 0.568 4.528 3.960 -0.000 0.000 0.286 117 G HA3 0.568 4.528 3.960 -0.000 0.000 0.286 117 G C 0.732 175.600 174.900 -0.053 0.000 1.364 117 G CA -0.003 45.063 45.100 -0.055 0.000 0.938 117 G HN 1.415 nan 8.290 nan 0.000 0.490 118 G N -0.463 108.295 108.800 -0.070 0.000 2.408 118 G HA2 0.324 4.284 3.960 -0.000 0.000 0.217 118 G HA3 0.324 4.284 3.960 -0.000 0.000 0.217 118 G C 0.874 175.750 174.900 -0.040 0.000 1.150 118 G CA 1.570 46.630 45.100 -0.067 0.000 0.776 118 G HN 1.140 nan 8.290 nan 0.000 0.542 119 A N 1.062 123.864 122.820 -0.029 0.000 2.301 119 A HA 0.694 5.014 4.320 -0.000 0.000 0.312 119 A C -1.958 175.624 177.584 -0.004 0.000 1.182 119 A CA -1.335 50.693 52.037 -0.014 0.000 0.826 119 A CB 1.113 20.105 19.000 -0.012 0.000 1.134 119 A HN 0.212 nan 8.150 nan 0.000 0.501 120 P HA 0.132 nan 4.420 nan 0.000 0.276 120 P C 0.844 178.155 177.300 0.019 0.000 1.261 120 P CA -0.552 62.555 63.100 0.011 0.000 0.800 120 P CB 0.748 32.455 31.700 0.013 0.000 1.066 121 L N 2.263 123.500 121.223 0.023 0.000 2.043 121 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 121 L C 2.239 179.129 176.870 0.033 0.000 1.075 121 L CA 2.557 57.414 54.840 0.028 0.000 0.752 121 L CB -1.659 40.416 42.059 0.027 0.000 0.891 121 L HN 0.589 nan 8.230 nan 0.000 0.432 122 N N -1.883 116.835 118.700 0.030 0.000 2.120 122 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 122 N C 1.578 177.112 175.510 0.041 0.000 1.024 122 N CA 1.665 54.734 53.050 0.032 0.000 0.852 122 N CB -0.755 37.748 38.487 0.026 0.000 1.003 122 N HN 0.190 nan 8.380 nan 0.000 0.424 123 V N 0.561 120.499 119.914 0.040 0.000 2.343 123 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 123 V C 2.440 178.583 176.094 0.081 0.000 1.051 123 V CA 1.262 63.593 62.300 0.052 0.000 1.036 123 V CB -0.397 31.447 31.823 0.035 0.000 0.654 123 V HN 0.287 nan 8.190 nan 0.000 0.451 124 V N -0.399 119.556 119.914 0.068 0.000 2.515 124 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 124 V C 2.370 178.539 176.094 0.125 0.000 1.058 124 V CA 1.834 64.191 62.300 0.095 0.000 1.064 124 V CB -0.700 31.158 31.823 0.059 0.000 0.675 124 V HN 0.531 nan 8.190 nan 0.000 0.461 125 K N -0.359 120.090 120.400 0.083 0.000 2.103 125 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 125 K C 2.290 178.928 176.600 0.064 0.000 1.052 125 K CA 1.186 57.513 56.287 0.066 0.000 0.945 125 K CB -0.137 32.389 32.500 0.043 0.000 0.722 125 K HN 0.286 nan 8.250 nan 0.000 0.443 126 Q N 0.224 120.068 119.800 0.072 0.000 2.124 126 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 126 Q C 1.727 177.772 176.000 0.075 0.000 0.977 126 Q CA 1.516 57.355 55.803 0.061 0.000 0.850 126 Q CB -0.308 28.466 28.738 0.061 0.000 0.901 126 Q HN 0.423 nan 8.270 nan 0.000 0.429 127 Y N -0.219 120.085 120.300 0.007 0.000 2.145 127 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 127 Y C 1.754 177.656 175.900 0.003 0.000 1.145 127 Y CA 1.845 59.948 58.100 0.006 0.000 1.148 127 Y CB -0.117 38.348 38.460 0.008 0.000 0.981 127 Y HN 0.121 nan 8.280 nan 0.000 0.507 128 I N 0.434 120.989 120.570 -0.025 0.000 2.226 128 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 128 I C 2.504 178.541 176.117 -0.133 0.000 1.100 128 I CA 1.910 63.145 61.300 -0.109 0.000 1.374 128 I CB -0.462 37.557 38.000 0.032 0.000 1.057 128 I HN 0.387 nan 8.210 nan 0.000 0.413 129 E N 1.394 121.551 120.200 -0.072 0.000 2.047 129 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 129 E C 1.881 178.428 176.600 -0.089 0.000 0.987 129 E CA 1.518 57.882 56.400 -0.059 0.000 0.799 129 E CB -0.039 29.647 29.700 -0.024 0.000 0.752 129 E HN 0.530 nan 8.360 nan 0.000 0.449 130 N N -0.142 118.491 118.700 -0.111 0.000 2.120 130 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 130 N C 0.227 175.634 175.510 -0.172 0.000 1.024 130 N CA 0.477 53.457 53.050 -0.116 0.000 0.852 130 N CB 0.110 38.544 38.487 -0.089 0.000 1.003 130 N HN 0.114 nan 8.380 nan 0.000 0.424 131 Q N 1.542 121.161 119.800 -0.302 0.000 3.184 131 Q HA 0.215 4.555 4.340 -0.000 0.000 0.288 131 Q C -0.741 175.151 176.000 -0.180 0.000 1.412 131 Q CA 0.527 56.153 55.803 -0.295 0.000 0.991 131 Q CB 0.700 29.127 28.738 -0.517 0.000 1.688 131 Q HN 0.296 nan 8.270 nan 0.000 0.554 132 Q N 0.000 119.730 119.800 -0.117 0.000 2.315 132 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 132 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 132 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 132 Q HN 0.000 nan 8.270 nan 0.000 0.481