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 2cha_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.041 0.000 1.214 17 V N 4.714 124.642 119.914 0.023 0.000 2.472 17 V HA 0.452 4.336 4.120 -0.392 0.000 0.290 17 V C 0.620 176.724 176.094 0.016 0.000 1.037 17 V CA -0.432 61.886 62.300 0.030 0.000 0.908 17 V CB 1.410 33.262 31.823 0.047 0.000 0.985 17 V HN 0.944 nan 8.190 nan 0.000 0.454 18 N N 2.197 120.906 118.700 0.016 0.000 2.747 18 N HA -0.144 4.361 4.740 -0.392 0.000 0.249 18 N C 0.443 175.957 175.510 0.008 0.000 1.107 18 N CA 0.985 54.042 53.050 0.013 0.000 0.707 18 N CB -0.428 38.067 38.487 0.014 0.000 1.054 18 N HN 0.986 nan 8.380 nan 0.000 0.555 19 G N -0.330 108.470 108.800 0.001 0.000 2.543 19 G HA2 0.613 4.338 3.960 -0.392 0.000 0.267 19 G HA3 0.613 4.338 3.960 -0.392 0.000 0.267 19 G C -0.297 174.608 174.900 0.009 0.000 1.406 19 G CA -0.249 44.849 45.100 -0.002 0.000 1.048 19 G HN 0.286 nan 8.290 nan 0.000 0.548 20 E N -1.105 119.104 120.200 0.015 0.000 2.408 20 E HA 0.237 4.351 4.350 -0.392 0.000 0.275 20 E C -1.211 175.413 176.600 0.039 0.000 0.935 20 E CA -0.768 55.650 56.400 0.031 0.000 0.775 20 E CB 2.408 32.134 29.700 0.044 0.000 1.277 20 E HN 0.530 nan 8.360 nan 0.000 0.455 21 E N 1.492 121.726 120.200 0.057 0.000 2.491 21 E HA 0.171 4.286 4.350 -0.392 0.000 0.250 21 E C -0.411 176.273 176.600 0.139 0.000 1.061 21 E CA -0.206 56.259 56.400 0.108 0.000 0.942 21 E CB 0.379 30.174 29.700 0.158 0.000 0.957 21 E HN 0.530 nan 8.360 nan 0.000 0.480 22 A N 3.651 126.581 122.820 0.183 0.000 2.387 22 A HA 0.118 4.202 4.320 -0.392 0.000 0.251 22 A C -0.041 177.600 177.584 0.094 0.000 1.113 22 A CA -0.517 51.638 52.037 0.197 0.000 0.794 22 A CB 0.446 19.685 19.000 0.398 0.000 1.069 22 A HN 0.534 nan 8.150 nan 0.000 0.506 23 V N 2.091 121.948 119.914 -0.095 0.000 2.585 23 V HA 0.163 4.048 4.120 -0.392 0.000 0.296 23 V C -2.056 173.871 176.094 -0.278 0.000 1.035 23 V CA -0.787 61.390 62.300 -0.206 0.000 1.084 23 V CB 0.338 32.009 31.823 -0.253 0.000 0.953 23 V HN 0.711 nan 8.190 nan 0.000 0.483 24 P HA 0.198 nan 4.420 nan 0.000 0.267 24 P C 0.953 178.064 177.300 -0.316 0.000 1.205 24 P CA 1.149 63.843 63.100 -0.677 0.000 0.765 24 P CB 0.578 31.559 31.700 -1.198 0.000 0.828 25 G N 2.789 111.503 108.800 -0.143 0.000 2.168 25 G HA2 -0.339 3.385 3.960 -0.392 0.000 0.263 25 G HA3 -0.339 3.385 3.960 -0.392 0.000 0.263 25 G C 1.333 176.078 174.900 -0.260 0.000 0.977 25 G CA 0.700 45.721 45.100 -0.131 0.000 0.659 25 G HN 0.627 nan 8.290 nan 0.000 0.533 26 S N -1.223 114.250 115.700 -0.379 0.000 2.419 26 S HA -0.028 4.207 4.470 -0.392 0.000 0.233 26 S C 0.950 174.977 174.600 -0.955 0.000 1.016 26 S CA 1.278 59.052 58.200 -0.710 0.000 0.974 26 S CB -0.281 62.367 63.200 -0.921 0.000 0.786 26 S HN 0.692 nan 8.310 nan 0.000 0.492 27 W N 2.401 123.451 121.300 -0.417 0.000 2.243 27 W HA 0.467 4.890 4.660 -0.394 0.000 0.331 27 W C -2.023 174.030 176.519 -0.777 0.000 0.895 27 W CA -2.478 54.385 57.345 -0.804 0.000 1.580 27 W CB 0.826 29.836 29.460 -0.750 0.000 1.568 27 W HN 0.122 nan 8.180 nan 0.000 0.372 28 P HA -0.230 nan 4.420 nan 0.000 0.218 28 P C 1.218 178.486 177.300 -0.053 0.000 1.148 28 P CA 1.941 64.922 63.100 -0.197 0.000 0.822 28 P CB -0.028 31.603 31.700 -0.115 0.000 0.784 29 W N 0.362 121.686 121.300 0.039 0.000 2.584 29 W HA 0.152 4.576 4.660 -0.393 0.000 0.264 29 W C 0.845 177.418 176.519 0.090 0.000 1.264 29 W CA -0.259 57.109 57.345 0.039 0.000 1.306 29 W CB -1.744 27.730 29.460 0.024 0.000 1.110 29 W HN -0.104 nan 8.180 nan 0.000 0.606 30 Q N 2.530 122.388 119.800 0.097 0.000 2.297 30 Q HA 0.281 4.385 4.340 -0.392 0.000 0.267 30 Q C -0.061 176.094 176.000 0.258 0.000 1.006 30 Q CA -0.123 55.785 55.803 0.174 0.000 0.896 30 Q CB 1.063 29.817 28.738 0.028 0.000 1.186 30 Q HN 0.242 nan 8.270 nan 0.000 0.392 31 V N 1.055 121.130 119.914 0.268 0.000 2.994 31 V HA 0.862 4.747 4.120 -0.392 0.000 0.318 31 V C -0.561 175.709 176.094 0.294 0.000 1.085 31 V CA -0.634 61.805 62.300 0.231 0.000 0.998 31 V CB 1.955 33.867 31.823 0.148 0.000 1.063 31 V HN 0.734 nan 8.190 nan 0.000 0.447 32 S N 1.868 117.638 115.700 0.116 0.000 2.513 32 S HA 0.766 5.000 4.470 -0.392 0.000 0.299 32 S C -0.964 173.590 174.600 -0.078 0.000 1.087 32 S CA -0.807 57.419 58.200 0.044 0.000 1.012 32 S CB 1.113 64.119 63.200 -0.324 0.000 1.044 32 S HN 0.818 nan 8.310 nan 0.000 0.485 33 L N 4.335 125.387 121.223 -0.284 0.000 2.316 33 L HA 0.496 4.601 4.340 -0.392 0.000 0.280 33 L C -0.036 176.425 176.870 -0.682 0.000 1.006 33 L CA -0.515 53.965 54.840 -0.601 0.000 0.836 33 L CB 1.505 42.966 42.059 -0.998 0.000 1.221 33 L HN 0.638 nan 8.230 nan 0.000 0.418 34 Q N 1.470 121.185 119.800 -0.142 0.000 2.222 34 Q HA 0.230 4.335 4.340 -0.392 0.000 0.252 34 Q C -0.531 175.717 176.000 0.414 0.000 0.926 34 Q CA -0.855 55.022 55.803 0.124 0.000 0.899 34 Q CB 2.332 31.119 28.738 0.082 0.000 1.250 34 Q HN 0.620 nan 8.270 nan 0.000 0.441 35 D N 0.854 121.459 120.400 0.343 0.000 2.252 35 D HA 0.036 4.440 4.640 -0.392 0.000 0.289 35 D C 0.380 176.729 176.300 0.081 0.000 1.161 35 D CA 0.087 54.144 54.000 0.094 0.000 1.060 35 D CB 0.441 41.181 40.800 -0.101 0.000 1.143 35 D HN 0.203 nan 8.370 nan 0.000 0.519 36 K N -1.458 118.962 120.400 0.034 0.000 2.438 36 K HA 0.111 4.195 4.320 -0.392 0.000 0.206 36 K C 1.297 177.919 176.600 0.037 0.000 1.081 36 K CA 0.336 56.643 56.287 0.034 0.000 1.053 36 K CB 0.654 33.163 32.500 0.014 0.000 0.908 36 K HN 0.615 nan 8.250 nan 0.000 0.556 37 T N -1.498 113.087 114.554 0.052 0.000 3.160 37 T HA 0.058 4.172 4.350 -0.392 0.000 0.257 37 T C 1.172 175.929 174.700 0.096 0.000 1.147 37 T CA 0.595 62.733 62.100 0.064 0.000 1.064 37 T CB -0.184 68.725 68.868 0.068 0.000 0.949 37 T HN 0.299 nan 8.240 nan 0.000 0.526 38 G N 1.250 110.116 108.800 0.111 0.000 2.272 38 G HA2 -0.201 3.524 3.960 -0.392 0.000 0.280 38 G HA3 -0.201 3.524 3.960 -0.392 0.000 0.280 38 G C -0.380 174.649 174.900 0.216 0.000 1.067 38 G CA -0.049 45.122 45.100 0.118 0.000 0.902 38 G HN 0.629 nan 8.290 nan 0.000 0.500 39 F N 0.558 120.546 119.950 0.062 0.000 2.520 39 F HA 0.643 5.179 4.527 0.015 0.000 0.322 39 F C 0.271 176.168 175.800 0.162 0.000 1.103 39 F CA -2.628 55.424 58.000 0.086 0.000 0.926 39 F CB 1.345 40.386 39.000 0.068 0.000 1.154 39 F HN 0.295 nan 8.300 nan 0.000 0.453 40 H N 6.264 125.156 119.070 -0.297 0.000 3.026 40 H HA 0.201 4.505 4.556 -0.420 0.000 0.289 40 H C 0.118 174.895 175.328 -0.918 0.000 1.022 40 H CA 0.775 56.491 56.048 -0.553 0.000 1.477 40 H CB 0.266 29.808 29.762 -0.367 0.000 1.510 40 H HN 0.546 nan 8.280 nan 0.000 0.535 41 F N 1.254 120.574 119.950 -1.050 0.000 2.637 41 F HA 0.398 4.669 4.527 -0.426 0.000 0.284 41 F C -0.079 175.310 175.800 -0.685 0.000 1.105 41 F CA -0.657 56.878 58.000 -0.775 0.000 1.356 41 F CB 0.128 38.846 39.000 -0.470 0.000 1.096 41 F HN 0.384 nan 8.300 nan 0.000 0.616 42 c N 1.034 118.835 118.600 -1.333 0.000 3.173 42 c HA 0.779 5.114 4.570 -0.392 0.000 0.310 42 c C 0.701 174.480 174.090 -0.519 0.000 1.306 42 c CA -0.704 55.181 56.329 -0.741 0.000 1.426 42 c CB 1.129 43.348 42.510 -0.485 0.000 1.800 42 c HN 0.680 nan 8.230 nan 0.000 0.470 43 G N 0.184 108.910 108.800 -0.124 0.000 2.528 43 G HA2 0.702 4.427 3.960 -0.392 0.000 0.289 43 G HA3 0.702 4.427 3.960 -0.392 0.000 0.289 43 G C -0.214 174.682 174.900 -0.007 0.000 1.192 43 G CA 0.306 45.446 45.100 0.066 0.000 0.921 43 G HN 1.374 nan 8.290 nan 0.000 0.512 44 G N -1.535 107.303 108.800 0.065 0.000 2.601 44 G HA2 0.537 4.262 3.960 -0.392 0.000 0.291 44 G HA3 0.537 4.262 3.960 -0.392 0.000 0.291 44 G C -1.268 173.710 174.900 0.130 0.000 1.456 44 G CA -0.367 44.771 45.100 0.063 0.000 0.804 44 G HN 0.877 nan 8.290 nan 0.000 0.499 45 S N -0.440 115.335 115.700 0.126 0.000 2.557 45 S HA 0.554 4.789 4.470 -0.392 0.000 0.291 45 S C -0.439 174.258 174.600 0.161 0.000 1.116 45 S CA -0.543 57.763 58.200 0.177 0.000 0.992 45 S CB 1.639 64.892 63.200 0.087 0.000 1.028 45 S HN 0.567 nan 8.310 nan 0.000 0.484 46 L N 3.731 125.091 121.223 0.228 0.000 2.313 46 L HA 0.354 4.459 4.340 -0.392 0.000 0.282 46 L C 1.219 178.196 176.870 0.179 0.000 1.092 46 L CA -0.148 54.832 54.840 0.234 0.000 0.831 46 L CB 0.420 42.654 42.059 0.292 0.000 1.159 46 L HN 0.804 nan 8.230 nan 0.000 0.442 47 I N 0.136 120.813 120.570 0.179 0.000 2.927 47 I HA 0.232 4.166 4.170 -0.392 0.000 0.268 47 I C 0.497 176.737 176.117 0.206 0.000 1.153 47 I CA 0.130 61.502 61.300 0.120 0.000 1.459 47 I CB 0.243 38.267 38.000 0.040 0.000 1.149 47 I HN 0.523 nan 8.210 nan 0.000 0.443 48 N N 0.215 119.095 118.700 0.300 0.000 2.629 48 N HA 0.205 4.710 4.740 -0.392 0.000 0.279 48 N C 0.146 175.844 175.510 0.313 0.000 1.344 48 N CA -0.573 52.668 53.050 0.317 0.000 0.789 48 N CB 1.884 40.553 38.487 0.303 0.000 1.508 48 N HN 0.056 nan 8.380 nan 0.000 0.516 49 E N -0.026 120.167 120.200 -0.011 0.000 2.106 49 E HA -0.078 4.037 4.350 -0.392 0.000 0.192 49 E C 0.721 177.282 176.600 -0.064 0.000 0.984 49 E CA 1.253 57.459 56.400 -0.323 0.000 0.806 49 E CB 0.176 29.532 29.700 -0.573 0.000 0.750 49 E HN 0.415 nan 8.360 nan 0.000 0.458 50 N N -0.842 117.871 118.700 0.022 0.000 2.220 50 N HA -0.043 4.462 4.740 -0.392 0.000 0.182 50 N C -0.124 175.361 175.510 -0.041 0.000 1.023 50 N CA 0.627 53.662 53.050 -0.025 0.000 0.856 50 N CB 0.146 38.617 38.487 -0.027 0.000 0.997 50 N HN 0.050 nan 8.380 nan 0.000 0.429 51 W N 0.546 121.869 121.300 0.038 0.000 2.485 51 W HA 0.547 4.971 4.660 -0.393 0.000 0.364 51 W C -0.152 176.409 176.519 0.070 0.000 1.171 51 W CA -0.456 56.915 57.345 0.044 0.000 1.304 51 W CB 0.933 30.401 29.460 0.014 0.000 1.335 51 W HN -0.400 nan 8.180 nan 0.000 0.643 52 V N 1.113 121.261 119.914 0.391 0.000 3.188 52 V HA 0.643 4.528 4.120 -0.392 0.000 0.305 52 V C -1.336 174.884 176.094 0.210 0.000 1.232 52 V CA -1.190 61.254 62.300 0.241 0.000 1.043 52 V CB 1.880 33.806 31.823 0.172 0.000 1.068 52 V HN 0.272 nan 8.190 nan 0.000 0.439 53 V N 1.011 121.002 119.914 0.127 0.000 2.760 53 V HA 0.894 4.778 4.120 -0.392 0.000 0.309 53 V C -0.439 175.686 176.094 0.052 0.000 1.077 53 V CA 0.485 62.831 62.300 0.076 0.000 0.910 53 V CB 2.227 34.067 31.823 0.029 0.000 1.008 53 V HN 1.176 nan 8.190 nan 0.000 0.424 54 T N 3.980 118.553 114.554 0.032 0.000 2.618 54 T HA 0.821 4.936 4.350 -0.392 0.000 0.293 54 T C -0.813 173.876 174.700 -0.017 0.000 1.093 54 T CA 0.192 62.290 62.100 -0.004 0.000 1.061 54 T CB 1.656 70.505 68.868 -0.031 0.000 1.498 54 T HN 1.386 nan 8.240 nan 0.000 0.494 55 A N 0.214 122.999 122.820 -0.058 0.000 2.303 55 A HA 0.788 4.872 4.320 -0.392 0.000 0.317 55 A C 1.246 178.738 177.584 -0.153 0.000 1.149 55 A CA 0.163 52.160 52.037 -0.067 0.000 0.822 55 A CB 0.674 19.637 19.000 -0.061 0.000 1.131 55 A HN 1.150 nan 8.150 nan 0.000 0.493 56 A N 0.612 123.328 122.820 -0.174 0.000 1.930 56 A HA -0.058 4.026 4.320 -0.392 0.000 0.215 56 A C 1.732 178.927 177.584 -0.649 0.000 1.176 56 A CA 1.463 53.247 52.037 -0.423 0.000 0.632 56 A CB -0.928 17.761 19.000 -0.518 0.000 0.819 56 A HN 1.087 nan 8.150 nan 0.000 0.445 57 H N -1.590 117.200 119.070 -0.466 0.000 2.561 57 H HA -0.062 4.258 4.556 -0.392 0.000 0.278 57 H C 1.460 176.754 175.328 -0.056 0.000 1.014 57 H CA 1.246 57.199 56.048 -0.157 0.000 1.211 57 H CB -0.578 29.313 29.762 0.214 0.000 1.365 57 H HN 0.391 nan 8.280 nan 0.000 0.594 58 c N 1.077 119.417 118.600 -0.433 0.000 2.456 58 c HA 0.130 4.465 4.570 -0.392 0.000 0.279 58 c C 1.919 175.975 174.090 -0.057 0.000 1.427 58 c CA 0.892 57.072 56.329 -0.249 0.000 1.778 58 c CB -1.242 41.146 42.510 -0.203 0.000 1.842 58 c HN 0.916 nan 8.230 nan 0.000 0.531 59 G N 1.280 110.016 108.800 -0.106 0.000 2.366 59 G HA2 -0.211 3.513 3.960 -0.392 0.000 0.299 59 G HA3 -0.211 3.513 3.960 -0.392 0.000 0.299 59 G C -0.008 174.845 174.900 -0.078 0.000 1.020 59 G CA 0.355 45.399 45.100 -0.093 0.000 1.026 59 G HN 0.434 nan 8.290 nan 0.000 0.512 60 V N 0.827 120.738 119.914 -0.006 0.000 2.637 60 V HA 0.622 4.507 4.120 -0.392 0.000 0.296 60 V C 1.125 177.213 176.094 -0.009 0.000 1.046 60 V CA 0.603 62.938 62.300 0.058 0.000 1.066 60 V CB 1.156 33.043 31.823 0.106 0.000 0.968 60 V HN 0.949 nan 8.190 nan 0.000 0.483 61 T N 0.048 114.594 114.554 -0.013 0.000 2.888 61 T HA 0.253 4.367 4.350 -0.392 0.000 0.288 61 T C 0.898 175.590 174.700 -0.013 0.000 1.063 61 T CA -0.109 61.971 62.100 -0.032 0.000 1.010 61 T CB 1.597 70.428 68.868 -0.061 0.000 1.214 61 T HN 0.453 nan 8.240 nan 0.000 0.533 62 T N 0.859 115.396 114.554 -0.027 0.000 2.946 62 T HA -0.043 4.072 4.350 -0.392 0.000 0.271 62 T C 1.845 176.537 174.700 -0.015 0.000 1.104 62 T CA 1.624 63.710 62.100 -0.024 0.000 1.114 62 T CB -0.477 68.368 68.868 -0.039 0.000 0.867 62 T HN 0.640 nan 8.240 nan 0.000 0.513 63 S N 0.052 115.741 115.700 -0.018 0.000 2.501 63 S HA 0.034 4.268 4.470 -0.392 0.000 0.220 63 S C 0.440 175.043 174.600 0.005 0.000 0.997 63 S CA -0.069 58.121 58.200 -0.016 0.000 0.919 63 S CB -0.025 63.155 63.200 -0.034 0.000 0.778 63 S HN 0.431 nan 8.310 nan 0.000 0.523 64 D N 0.744 121.163 120.400 0.032 0.000 2.383 64 D HA 0.340 4.744 4.640 -0.392 0.000 0.248 64 D C -0.267 176.090 176.300 0.094 0.000 1.170 64 D CA -0.123 53.944 54.000 0.113 0.000 0.977 64 D CB 1.151 42.110 40.800 0.265 0.000 1.120 64 D HN -0.035 nan 8.370 nan 0.000 0.481 65 V N 0.588 120.565 119.914 0.105 0.000 2.815 65 V HA 0.350 4.234 4.120 -0.392 0.000 0.314 65 V C -0.184 175.920 176.094 0.016 0.000 1.064 65 V CA -0.775 61.554 62.300 0.048 0.000 0.952 65 V CB 2.325 34.169 31.823 0.036 0.000 1.020 65 V HN 0.255 nan 8.190 nan 0.000 0.439 66 V N 4.035 123.956 119.914 0.012 0.000 2.435 66 V HA 0.569 4.453 4.120 -0.392 0.000 0.290 66 V C -0.391 175.711 176.094 0.014 0.000 1.030 66 V CA -0.529 61.775 62.300 0.006 0.000 0.881 66 V CB 1.660 33.500 31.823 0.030 0.000 0.983 66 V HN 0.579 nan 8.190 nan 0.000 0.445 67 V N 3.055 122.972 119.914 0.005 0.000 2.555 67 V HA 0.958 4.843 4.120 -0.392 0.000 0.302 67 V C 0.165 176.288 176.094 0.049 0.000 1.038 67 V CA -0.472 61.832 62.300 0.005 0.000 0.887 67 V CB 1.549 33.341 31.823 -0.051 0.000 0.991 67 V HN 1.074 nan 8.190 nan 0.000 0.434 68 A N 2.206 125.071 122.820 0.074 0.000 2.515 68 A HA 0.829 4.913 4.320 -0.392 0.000 0.296 68 A C 0.775 178.429 177.584 0.116 0.000 1.094 68 A CA -0.145 51.965 52.037 0.120 0.000 0.718 68 A CB 1.509 20.593 19.000 0.140 0.000 1.307 68 A HN 2.212 nan 8.150 nan 0.000 0.408 69 G N 0.034 108.916 108.800 0.137 0.000 2.203 69 G HA2 -0.237 3.488 3.960 -0.392 0.000 0.263 69 G HA3 -0.237 3.488 3.960 -0.392 0.000 0.263 69 G C 0.226 175.210 174.900 0.141 0.000 1.012 69 G CA 0.995 46.166 45.100 0.120 0.000 0.749 69 G HN 1.153 nan 8.290 nan 0.000 0.512 70 E N -1.476 118.832 120.200 0.179 0.000 2.314 70 E HA 0.666 4.781 4.350 -0.392 0.000 0.262 70 E C 0.534 177.379 176.600 0.408 0.000 1.093 70 E CA -0.863 55.658 56.400 0.201 0.000 0.908 70 E CB 0.586 30.321 29.700 0.059 0.000 1.091 70 E HN 0.125 nan 8.360 nan 0.000 0.425 71 F N 0.864 120.927 119.950 0.187 0.000 2.282 71 F HA 0.266 4.563 4.527 -0.384 0.000 0.255 71 F C 0.299 176.302 175.800 0.339 0.000 0.959 71 F CA 0.125 58.284 58.000 0.266 0.000 1.170 71 F CB 0.317 39.400 39.000 0.137 0.000 1.376 71 F HN 0.434 nan 8.300 nan 0.000 0.709 72 D N 0.239 120.710 120.400 0.119 0.000 2.217 72 D HA 0.208 4.613 4.640 -0.392 0.000 0.248 72 D C 0.060 176.319 176.300 -0.069 0.000 1.008 72 D CA -0.087 53.895 54.000 -0.030 0.000 0.914 72 D CB 1.872 42.690 40.800 0.030 0.000 1.182 72 D HN 0.362 nan 8.370 nan 0.000 0.451 73 Q N 1.174 120.901 119.800 -0.122 0.000 2.356 73 Q HA 0.150 4.255 4.340 -0.392 0.000 0.205 73 Q C 1.461 177.423 176.000 -0.064 0.000 0.901 73 Q CA 0.031 55.751 55.803 -0.139 0.000 0.938 73 Q CB 0.789 29.410 28.738 -0.195 0.000 1.081 73 Q HN 0.526 nan 8.270 nan 0.000 0.517 74 G N 1.345 110.123 108.800 -0.037 0.000 2.494 74 G HA2 -0.075 3.649 3.960 -0.392 0.000 0.216 74 G HA3 -0.075 3.649 3.960 -0.392 0.000 0.216 74 G C 0.593 175.490 174.900 -0.006 0.000 1.140 74 G CA -0.194 44.895 45.100 -0.018 0.000 0.801 74 G HN 0.173 nan 8.290 nan 0.000 0.536 75 S N 0.810 116.513 115.700 0.004 0.000 2.952 75 S HA -0.041 4.193 4.470 -0.392 0.000 0.351 75 S C 1.577 176.182 174.600 0.008 0.000 1.211 75 S CA 0.314 58.525 58.200 0.018 0.000 1.002 75 S CB 0.802 64.016 63.200 0.022 0.000 0.702 75 S HN 0.357 nan 8.310 nan 0.000 0.495 76 S N 1.989 117.696 115.700 0.012 0.000 2.461 76 S HA 0.160 4.395 4.470 -0.392 0.000 0.228 76 S C 0.534 175.139 174.600 0.008 0.000 1.005 76 S CA 0.153 58.357 58.200 0.007 0.000 0.942 76 S CB 0.153 63.358 63.200 0.008 0.000 0.776 76 S HN 0.656 nan 8.310 nan 0.000 0.514 77 S N 0.000 115.708 115.700 0.014 0.000 2.674 77 S HA 0.176 4.411 4.470 -0.392 0.000 0.321 77 S C -1.385 173.230 174.600 0.026 0.000 0.934 77 S CA -0.671 57.539 58.200 0.016 0.000 0.827 77 S CB 1.002 64.211 63.200 0.014 0.000 1.041 77 S HN 0.286 nan 8.310 nan 0.000 0.470 78 E N 1.225 121.444 120.200 0.032 0.000 2.303 78 E HA 0.361 4.476 4.350 -0.392 0.000 0.254 78 E C -0.629 175.994 176.600 0.038 0.000 0.979 78 E CA -0.845 55.582 56.400 0.045 0.000 0.843 78 E CB 1.167 30.910 29.700 0.071 0.000 1.245 78 E HN 0.405 nan 8.360 nan 0.000 0.413 79 K N 2.561 122.985 120.400 0.041 0.000 2.187 79 K HA 0.168 4.252 4.320 -0.392 0.000 0.242 79 K C 0.209 176.836 176.600 0.045 0.000 1.179 79 K CA -0.083 56.225 56.287 0.036 0.000 1.097 79 K CB -0.679 31.838 32.500 0.029 0.000 1.634 79 K HN 0.344 nan 8.250 nan 0.000 0.335 80 I N -1.426 119.169 120.570 0.041 0.000 3.674 80 I HA 0.325 4.260 4.170 -0.392 0.000 0.287 80 I C -0.802 175.342 176.117 0.044 0.000 1.270 80 I CA -0.918 60.409 61.300 0.045 0.000 0.949 80 I CB 1.245 39.265 38.000 0.033 0.000 1.474 80 I HN 0.286 nan 8.210 nan 0.000 0.636 81 Q N 1.317 121.145 119.800 0.046 0.000 2.589 81 Q HA 0.345 4.449 4.340 -0.392 0.000 0.245 81 Q C -1.593 174.428 176.000 0.036 0.000 0.931 81 Q CA -0.519 55.312 55.803 0.046 0.000 0.730 81 Q CB 1.878 30.656 28.738 0.066 0.000 1.315 81 Q HN 0.481 nan 8.270 nan 0.000 0.469 82 K N 3.285 123.700 120.400 0.025 0.000 2.250 82 K HA 0.328 4.413 4.320 -0.392 0.000 0.285 82 K C -0.637 175.974 176.600 0.019 0.000 1.097 82 K CA 0.033 56.331 56.287 0.018 0.000 0.913 82 K CB 0.467 32.975 32.500 0.013 0.000 1.179 82 K HN 0.352 nan 8.250 nan 0.000 0.462 83 L N 3.408 124.644 121.223 0.022 0.000 2.296 83 L HA 0.371 4.475 4.340 -0.392 0.000 0.286 83 L C -0.057 176.820 176.870 0.012 0.000 1.023 83 L CA -0.971 53.880 54.840 0.018 0.000 0.812 83 L CB 1.192 43.268 42.059 0.029 0.000 1.223 83 L HN 0.340 nan 8.230 nan 0.000 0.421 84 K N 3.259 123.661 120.400 0.003 0.000 2.298 84 K HA 0.442 4.527 4.320 -0.392 0.000 0.280 84 K C -0.438 176.155 176.600 -0.012 0.000 1.032 84 K CA -0.190 56.095 56.287 -0.003 0.000 0.958 84 K CB 1.075 33.570 32.500 -0.008 0.000 0.978 84 K HN 0.397 nan 8.250 nan 0.000 0.472 85 I N 2.323 122.888 120.570 -0.009 0.000 2.581 85 I HA 0.039 3.973 4.170 -0.392 0.000 0.288 85 I C 0.957 177.053 176.117 -0.036 0.000 1.047 85 I CA 0.113 61.401 61.300 -0.019 0.000 1.374 85 I CB 1.547 39.547 38.000 -0.001 0.000 1.423 85 I HN 0.791 nan 8.210 nan 0.000 0.549 86 A N 5.681 128.467 122.820 -0.057 0.000 2.134 86 A HA 0.258 4.343 4.320 -0.392 0.000 0.223 86 A C 0.637 178.179 177.584 -0.070 0.000 1.738 86 A CA 0.464 52.459 52.037 -0.069 0.000 0.722 86 A CB 0.178 19.118 19.000 -0.100 0.000 1.346 86 A HN 0.663 nan 8.150 nan 0.000 0.557 87 K N 0.223 120.577 120.400 -0.076 0.000 2.471 87 K HA 0.548 4.633 4.320 -0.392 0.000 0.252 87 K C -1.700 174.875 176.600 -0.041 0.000 0.938 87 K CA -0.544 55.680 56.287 -0.104 0.000 0.796 87 K CB 2.081 34.483 32.500 -0.164 0.000 1.161 87 K HN 0.139 nan 8.250 nan 0.000 0.425 88 V N 5.141 125.010 119.914 -0.075 0.000 2.508 88 V HA 0.177 4.061 4.120 -0.392 0.000 0.281 88 V C -0.357 175.692 176.094 -0.074 0.000 1.041 88 V CA 0.125 62.418 62.300 -0.012 0.000 1.016 88 V CB 0.134 31.941 31.823 -0.026 0.000 0.984 88 V HN 0.626 nan 8.190 nan 0.000 0.478 89 F N 4.832 124.831 119.950 0.082 0.000 2.334 89 F HA 0.405 4.696 4.527 -0.394 0.000 0.343 89 F C 0.884 176.728 175.800 0.073 0.000 1.136 89 F CA -0.845 57.221 58.000 0.110 0.000 1.237 89 F CB 0.597 39.730 39.000 0.220 0.000 1.525 89 F HN 0.445 nan 8.300 nan 0.000 0.528 90 K N 0.806 121.287 120.400 0.136 0.000 2.230 90 K HA 0.043 4.128 4.320 -0.392 0.000 0.253 90 K C 0.277 176.950 176.600 0.121 0.000 1.008 90 K CA -0.510 55.827 56.287 0.083 0.000 0.910 90 K CB 0.471 32.985 32.500 0.023 0.000 0.994 90 K HN 0.358 nan 8.250 nan 0.000 0.495 91 N N 0.309 119.068 118.700 0.098 0.000 2.518 91 N HA 0.016 4.521 4.740 -0.392 0.000 0.283 91 N C -0.022 175.563 175.510 0.125 0.000 1.119 91 N CA -0.169 52.952 53.050 0.119 0.000 0.983 91 N CB 1.200 39.761 38.487 0.122 0.000 1.139 91 N HN 0.514 nan 8.380 nan 0.000 0.465 92 S N 2.571 118.335 115.700 0.107 0.000 2.399 92 S HA -0.036 4.198 4.470 -0.392 0.000 0.231 92 S C 1.048 175.705 174.600 0.093 0.000 1.022 92 S CA 1.006 59.260 58.200 0.091 0.000 0.983 92 S CB 0.112 63.356 63.200 0.072 0.000 0.803 92 S HN 0.607 nan 8.310 nan 0.000 0.480 93 K N 0.679 121.139 120.400 0.101 0.000 2.397 93 K HA 0.187 4.271 4.320 -0.392 0.000 0.202 93 K C -0.339 176.321 176.600 0.099 0.000 1.022 93 K CA -0.297 56.039 56.287 0.082 0.000 1.141 93 K CB -0.207 32.326 32.500 0.055 0.000 0.857 93 K HN 0.444 nan 8.250 nan 0.000 0.514 94 Y N 3.048 123.369 120.300 0.035 0.000 2.677 94 Y HA -0.047 4.268 4.550 -0.391 0.000 0.335 94 Y C 0.077 175.997 175.900 0.033 0.000 1.162 94 Y CA -0.184 57.940 58.100 0.039 0.000 1.483 94 Y CB 0.029 38.519 38.460 0.050 0.000 1.209 94 Y HN -0.046 nan 8.280 nan 0.000 0.528 95 N N 3.911 122.303 118.700 -0.513 0.000 2.485 95 N HA 0.048 4.552 4.740 -0.392 0.000 0.243 95 N C 0.226 175.388 175.510 -0.581 0.000 0.987 95 N CA 0.142 52.951 53.050 -0.401 0.000 0.940 95 N CB 1.071 39.435 38.487 -0.204 0.000 1.122 95 N HN 0.755 nan 8.380 nan 0.000 0.509 96 S N 2.905 118.347 115.700 -0.430 0.000 2.537 96 S HA -0.051 4.183 4.470 -0.392 0.000 0.240 96 S C 1.601 176.122 174.600 -0.132 0.000 0.981 96 S CA 0.614 58.668 58.200 -0.242 0.000 0.948 96 S CB 0.138 63.334 63.200 -0.007 0.000 0.759 96 S HN 0.600 nan 8.310 nan 0.000 0.531 97 L N -0.053 121.088 121.223 -0.136 0.000 2.577 97 L HA 0.129 4.234 4.340 -0.392 0.000 0.225 97 L C 2.354 179.168 176.870 -0.094 0.000 1.053 97 L CA 0.543 55.331 54.840 -0.086 0.000 0.866 97 L CB -0.467 41.558 42.059 -0.056 0.000 1.132 97 L HN 0.178 nan 8.230 nan 0.000 0.486 98 T N 0.377 114.857 114.554 -0.123 0.000 2.770 98 T HA 0.033 4.147 4.350 -0.392 0.000 0.258 98 T C 1.193 175.820 174.700 -0.121 0.000 1.039 98 T CA 1.186 63.221 62.100 -0.108 0.000 1.143 98 T CB 0.205 69.013 68.868 -0.101 0.000 0.866 98 T HN 0.215 nan 8.240 nan 0.000 0.428 99 I N -0.618 119.831 120.570 -0.202 0.000 5.538 99 I HA -0.173 3.762 4.170 -0.392 0.000 0.130 99 I C 0.145 176.205 176.117 -0.096 0.000 1.814 99 I CA -0.161 61.027 61.300 -0.188 0.000 2.037 99 I CB -3.079 34.874 38.000 -0.078 0.000 3.356 99 I HN 0.272 nan 8.210 nan 0.000 0.169 100 N N 3.392 122.029 118.700 -0.104 0.000 2.441 100 N HA 0.143 4.648 4.740 -0.392 0.000 0.251 100 N C 0.812 176.319 175.510 -0.005 0.000 1.242 100 N CA 0.983 54.009 53.050 -0.040 0.000 0.898 100 N CB 0.241 38.702 38.487 -0.044 0.000 1.100 100 N HN 0.276 nan 8.380 nan 0.000 0.443 101 N N 0.620 119.350 118.700 0.050 0.000 2.738 101 N HA -0.227 4.277 4.740 -0.392 0.000 0.249 101 N C -1.312 174.333 175.510 0.224 0.000 1.047 101 N CA 0.411 53.523 53.050 0.103 0.000 0.707 101 N CB -0.987 37.552 38.487 0.086 0.000 0.937 101 N HN 0.628 nan 8.380 nan 0.000 0.545 102 D N 1.314 121.854 120.400 0.234 0.000 2.545 102 D HA 0.385 4.790 4.640 -0.392 0.000 0.227 102 D C 0.056 176.463 176.300 0.178 0.000 1.150 102 D CA 0.155 54.361 54.000 0.344 0.000 1.046 102 D CB -0.247 40.757 40.800 0.340 0.000 1.098 102 D HN 0.471 nan 8.370 nan 0.000 0.502 103 I N 0.660 121.309 120.570 0.132 0.000 2.994 103 I HA 0.426 4.360 4.170 -0.392 0.000 0.306 103 I C -0.933 175.203 176.117 0.031 0.000 1.195 103 I CA -0.308 61.028 61.300 0.060 0.000 1.001 103 I CB 2.364 40.396 38.000 0.053 0.000 1.244 103 I HN -0.021 nan 8.210 nan 0.000 0.437 104 T N 5.706 120.278 114.554 0.030 0.000 2.840 104 T HA 0.515 4.630 4.350 -0.392 0.000 0.317 104 T C -1.674 173.087 174.700 0.100 0.000 1.401 104 T CA -0.519 61.615 62.100 0.057 0.000 1.028 104 T CB 1.782 70.658 68.868 0.013 0.000 1.317 104 T HN 0.211 nan 8.240 nan 0.000 0.495 105 L N 2.598 123.932 121.223 0.184 0.000 2.370 105 L HA 0.684 4.788 4.340 -0.392 0.000 0.266 105 L C -1.109 175.981 176.870 0.366 0.000 1.002 105 L CA -0.788 54.227 54.840 0.292 0.000 0.818 105 L CB 1.850 44.115 42.059 0.344 0.000 1.325 105 L HN 0.570 nan 8.230 nan 0.000 0.418 106 L N 2.136 123.579 121.223 0.367 0.000 2.404 106 L HA 0.524 4.629 4.340 -0.392 0.000 0.272 106 L C -0.318 176.579 176.870 0.045 0.000 0.980 106 L CA -0.689 54.274 54.840 0.204 0.000 0.836 106 L CB 2.283 44.413 42.059 0.118 0.000 1.238 106 L HN 0.520 nan 8.230 nan 0.000 0.408 107 K N 3.336 123.600 120.400 -0.226 0.000 2.172 107 K HA 0.687 4.771 4.320 -0.392 0.000 0.276 107 K C -1.049 175.375 176.600 -0.294 0.000 1.013 107 K CA -0.478 55.420 56.287 -0.648 0.000 0.913 107 K CB 1.252 33.280 32.500 -0.787 0.000 1.055 107 K HN 0.506 nan 8.250 nan 0.000 0.461 108 L N 2.725 123.779 121.223 -0.282 0.000 2.325 108 L HA 0.233 4.337 4.340 -0.392 0.000 0.278 108 L C 1.566 178.360 176.870 -0.127 0.000 1.023 108 L CA -0.446 54.310 54.840 -0.140 0.000 0.811 108 L CB 1.742 43.752 42.059 -0.082 0.000 1.249 108 L HN 0.809 nan 8.230 nan 0.000 0.431 109 S N 1.475 117.126 115.700 -0.082 0.000 2.368 109 S HA -0.125 4.110 4.470 -0.392 0.000 0.226 109 S C 0.845 175.409 174.600 -0.060 0.000 1.044 109 S CA 1.624 59.785 58.200 -0.064 0.000 1.062 109 S CB -0.081 63.094 63.200 -0.042 0.000 0.931 109 S HN 0.752 nan 8.310 nan 0.000 0.440 110 T N 1.411 115.934 114.554 -0.051 0.000 2.908 110 T HA 0.772 4.887 4.350 -0.392 0.000 0.290 110 T C -0.243 174.428 174.700 -0.048 0.000 1.034 110 T CA -0.197 61.877 62.100 -0.044 0.000 1.010 110 T CB 1.657 70.509 68.868 -0.026 0.000 1.068 110 T HN 0.593 nan 8.240 nan 0.000 0.481 111 A N 1.474 124.262 122.820 -0.053 0.000 2.366 111 A HA 0.712 4.797 4.320 -0.392 0.000 0.249 111 A C 0.512 178.081 177.584 -0.026 0.000 1.084 111 A CA -0.454 51.550 52.037 -0.056 0.000 0.794 111 A CB -0.178 18.770 19.000 -0.087 0.000 1.034 111 A HN 1.045 nan 8.150 nan 0.000 0.491 112 A N 1.001 123.818 122.820 -0.005 0.000 2.316 112 A HA 0.584 4.669 4.320 -0.392 0.000 0.284 112 A C 0.550 178.131 177.584 -0.004 0.000 1.115 112 A CA 0.078 52.148 52.037 0.055 0.000 0.812 112 A CB 0.056 19.166 19.000 0.184 0.000 1.064 112 A HN 1.572 nan 8.150 nan 0.000 0.489 113 S N 1.543 117.275 115.700 0.054 0.000 2.475 113 S HA 0.600 4.834 4.470 -0.392 0.000 0.281 113 S C -0.601 174.129 174.600 0.217 0.000 1.198 113 S CA -0.532 57.694 58.200 0.044 0.000 1.063 113 S CB 0.233 63.456 63.200 0.037 0.000 0.972 113 S HN 0.334 nan 8.310 nan 0.000 0.486 114 F N 3.192 123.172 119.950 0.049 0.000 2.471 114 F HA 0.363 4.653 4.527 -0.394 0.000 0.365 114 F C 1.377 177.202 175.800 0.042 0.000 1.095 114 F CA -1.192 56.841 58.000 0.055 0.000 1.174 114 F CB -0.320 38.719 39.000 0.065 0.000 1.105 114 F HN 0.779 nan 8.300 nan 0.000 0.535 115 S N 2.253 118.083 115.700 0.216 0.000 2.753 115 S HA 0.352 4.586 4.470 -0.392 0.000 0.302 115 S C 0.892 175.527 174.600 0.057 0.000 1.104 115 S CA -0.719 57.547 58.200 0.110 0.000 0.968 115 S CB 0.955 64.204 63.200 0.082 0.000 1.278 115 S HN 0.440 nan 8.310 nan 0.000 0.549 116 Q N 0.686 120.501 119.800 0.025 0.000 2.170 116 Q HA -0.047 4.057 4.340 -0.392 0.000 0.203 116 Q C 2.193 178.171 176.000 -0.037 0.000 0.976 116 Q CA 2.281 58.077 55.803 -0.011 0.000 0.858 116 Q CB -0.499 28.226 28.738 -0.021 0.000 0.907 116 Q HN 0.947 nan 8.270 nan 0.000 0.433 117 T N -4.189 110.353 114.554 -0.020 0.000 3.004 117 T HA 0.180 4.295 4.350 -0.392 0.000 0.243 117 T C 0.709 175.394 174.700 -0.024 0.000 1.020 117 T CA -0.112 61.968 62.100 -0.033 0.000 1.145 117 T CB -0.119 68.741 68.868 -0.013 0.000 0.876 117 T HN -0.077 nan 8.240 nan 0.000 0.449 118 V N 2.333 122.259 119.914 0.020 0.000 2.509 118 V HA 0.684 4.568 4.120 -0.392 0.000 0.284 118 V C -0.229 175.790 176.094 -0.124 0.000 1.047 118 V CA -0.211 62.112 62.300 0.040 0.000 0.952 118 V CB 0.980 32.902 31.823 0.164 0.000 0.988 118 V HN 0.779 nan 8.190 nan 0.000 0.469 119 S N 1.853 117.347 115.700 -0.343 0.000 2.660 119 S HA 0.726 4.961 4.470 -0.392 0.000 0.264 119 S C -0.713 173.564 174.600 -0.539 0.000 1.131 119 S CA -0.260 57.304 58.200 -1.060 0.000 0.846 119 S CB 1.193 63.960 63.200 -0.722 0.000 1.151 119 S HN 1.112 nan 8.310 nan 0.000 0.486 120 A N 0.590 123.120 122.820 -0.484 0.000 2.325 120 A HA 0.835 4.920 4.320 -0.392 0.000 0.333 120 A C -0.369 177.225 177.584 0.017 0.000 1.155 120 A CA -0.683 51.343 52.037 -0.018 0.000 0.814 120 A CB 1.117 20.188 19.000 0.117 0.000 1.206 120 A HN 0.832 nan 8.150 nan 0.000 0.482 121 V N 1.770 121.575 119.914 -0.181 0.000 2.686 121 V HA 0.235 4.120 4.120 -0.392 0.000 0.295 121 V C 0.449 176.331 176.094 -0.354 0.000 1.055 121 V CA -0.370 61.506 62.300 -0.706 0.000 1.050 121 V CB 0.644 31.755 31.823 -1.186 0.000 0.984 121 V HN 1.048 nan 8.190 nan 0.000 0.482 122 C N 6.136 125.228 119.300 -0.346 0.000 2.595 122 C HA 0.465 4.689 4.460 -0.392 0.000 0.384 122 C C 0.217 175.100 174.990 -0.179 0.000 1.289 122 C CA -0.678 58.232 59.018 -0.181 0.000 2.372 122 C CB 0.209 27.882 27.740 -0.112 0.000 2.593 122 C HN 0.791 nan 8.230 nan 0.000 0.639 123 L N 4.963 126.122 121.223 -0.106 0.000 2.309 123 L HA 0.427 4.531 4.340 -0.392 0.000 0.282 123 L C -1.127 175.720 176.870 -0.039 0.000 1.036 123 L CA -0.818 53.966 54.840 -0.093 0.000 0.806 123 L CB 1.015 43.020 42.059 -0.089 0.000 1.220 123 L HN 0.684 nan 8.230 nan 0.000 0.429 124 P HA 0.346 nan 4.420 nan 0.000 0.312 124 P C -1.070 176.262 177.300 0.053 0.000 1.307 124 P CA -0.466 62.686 63.100 0.087 0.000 0.738 124 P CB 0.694 32.441 31.700 0.078 0.000 1.422 125 S N -2.377 113.379 115.700 0.093 0.000 2.599 125 S HA 0.532 4.766 4.470 -0.392 0.000 0.287 125 S C 0.716 175.349 174.600 0.056 0.000 1.105 125 S CA -0.144 58.082 58.200 0.044 0.000 0.899 125 S CB 1.594 64.811 63.200 0.027 0.000 1.100 125 S HN 0.621 nan 8.310 nan 0.000 0.482 126 A N 1.365 124.201 122.820 0.027 0.000 2.178 126 A HA -0.043 4.041 4.320 -0.392 0.000 0.218 126 A C 2.139 179.744 177.584 0.035 0.000 1.157 126 A CA 1.648 53.703 52.037 0.029 0.000 0.689 126 A CB -0.904 18.103 19.000 0.011 0.000 0.787 126 A HN 0.906 nan 8.150 nan 0.000 0.465 127 S N 0.809 116.525 115.700 0.028 0.000 2.387 127 S HA -0.088 4.146 4.470 -0.392 0.000 0.226 127 S C 0.585 175.191 174.600 0.009 0.000 1.026 127 S CA 0.626 58.833 58.200 0.013 0.000 0.972 127 S CB -0.591 62.610 63.200 0.000 0.000 0.814 127 S HN 0.602 nan 8.310 nan 0.000 0.477 128 D N 1.015 121.428 120.400 0.021 0.000 2.313 128 D HA 0.372 4.777 4.640 -0.392 0.000 0.247 128 D C -0.774 175.521 176.300 -0.008 0.000 1.094 128 D CA -0.585 53.393 54.000 -0.035 0.000 0.925 128 D CB 0.290 41.026 40.800 -0.107 0.000 1.188 128 D HN 0.189 nan 8.370 nan 0.000 0.430 129 D N 0.370 120.685 120.400 -0.143 0.000 2.217 129 D HA 0.248 4.653 4.640 -0.392 0.000 0.243 129 D C -1.202 174.929 176.300 -0.283 0.000 1.054 129 D CA -0.596 53.353 54.000 -0.084 0.000 0.838 129 D CB 0.731 41.493 40.800 -0.063 0.000 1.162 129 D HN 0.223 nan 8.370 nan 0.000 0.472 130 F N 2.205 122.148 119.950 -0.011 0.000 2.359 130 F HA 0.394 4.686 4.527 -0.391 0.000 0.370 130 F C 0.899 176.695 175.800 -0.007 0.000 1.077 130 F CA -0.743 57.251 58.000 -0.010 0.000 1.136 130 F CB 1.202 40.193 39.000 -0.014 0.000 1.387 130 F HN 0.257 nan 8.300 nan 0.000 0.468 131 A N 1.775 124.643 122.820 0.081 0.000 2.425 131 A HA 0.644 4.729 4.320 -0.392 0.000 0.242 131 A C 0.577 178.195 177.584 0.057 0.000 1.077 131 A CA -0.103 51.963 52.037 0.049 0.000 0.781 131 A CB 0.086 19.093 19.000 0.010 0.000 1.020 131 A HN 0.812 nan 8.150 nan 0.000 0.494 132 A N 0.100 122.944 122.820 0.040 0.000 2.466 132 A HA 0.488 4.573 4.320 -0.392 0.000 0.238 132 A C 1.665 179.267 177.584 0.028 0.000 1.074 132 A CA 0.801 52.857 52.037 0.033 0.000 0.774 132 A CB -0.635 18.378 19.000 0.023 0.000 1.015 132 A HN 2.763 nan 8.150 nan 0.000 0.498 133 G N 0.706 109.522 108.800 0.027 0.000 2.225 133 G HA2 -0.229 3.495 3.960 -0.392 0.000 0.254 133 G HA3 -0.229 3.495 3.960 -0.392 0.000 0.254 133 G C 0.566 175.483 174.900 0.030 0.000 0.988 133 G CA 0.621 45.735 45.100 0.023 0.000 0.625 133 G HN 1.255 nan 8.290 nan 0.000 0.527 134 T N 2.241 116.820 114.554 0.041 0.000 2.940 134 T HA 0.430 4.544 4.350 -0.392 0.000 0.309 134 T C 0.626 175.355 174.700 0.050 0.000 1.056 134 T CA 1.067 63.200 62.100 0.054 0.000 1.137 134 T CB 0.960 69.877 68.868 0.082 0.000 0.976 134 T HN 0.242 nan 8.240 nan 0.000 0.547 135 T N 4.016 118.600 114.554 0.051 0.000 2.728 135 T HA 0.403 4.518 4.350 -0.392 0.000 0.296 135 T C 0.171 174.905 174.700 0.057 0.000 0.940 135 T CA -0.548 61.581 62.100 0.048 0.000 1.013 135 T CB -0.243 68.653 68.868 0.045 0.000 0.912 135 T HN 0.681 nan 8.240 nan 0.000 0.484 136 C N 2.884 122.209 119.300 0.040 0.000 2.871 136 C HA 0.878 5.102 4.460 -0.392 0.000 0.351 136 C C 0.200 175.194 174.990 0.006 0.000 1.338 136 C CA -0.745 58.291 59.018 0.029 0.000 1.686 136 C CB 1.576 29.320 27.740 0.007 0.000 2.135 136 C HN 0.606 nan 8.230 nan 0.000 0.476 137 V N 0.037 119.935 119.914 -0.027 0.000 3.074 137 V HA 0.842 4.727 4.120 -0.392 0.000 0.314 137 V C -0.257 175.743 176.094 -0.156 0.000 1.117 137 V CA -0.250 61.995 62.300 -0.093 0.000 1.014 137 V CB 2.079 33.834 31.823 -0.113 0.000 1.057 137 V HN 0.962 nan 8.190 nan 0.000 0.438 138 T N 1.418 115.850 114.554 -0.203 0.000 2.993 138 T HA 0.685 4.800 4.350 -0.392 0.000 0.312 138 T C -0.664 173.856 174.700 -0.301 0.000 1.115 138 T CA -0.142 61.831 62.100 -0.211 0.000 1.027 138 T CB 1.480 70.277 68.868 -0.118 0.000 1.116 138 T HN 1.037 nan 8.240 nan 0.000 0.464 139 T N 0.821 115.162 114.554 -0.354 0.000 2.907 139 T HA 0.990 5.105 4.350 -0.392 0.000 0.290 139 T C 0.265 174.776 174.700 -0.315 0.000 1.066 139 T CA -0.397 61.447 62.100 -0.426 0.000 1.012 139 T CB 1.667 70.122 68.868 -0.688 0.000 1.184 139 T HN 1.335 nan 8.240 nan 0.000 0.522 140 G N -0.868 107.674 108.800 -0.430 0.000 2.359 140 G HA2 0.235 3.960 3.960 -0.392 0.000 0.314 140 G HA3 0.235 3.960 3.960 -0.392 0.000 0.314 140 G C -1.254 173.400 174.900 -0.410 0.000 1.364 140 G CA -0.896 43.983 45.100 -0.368 0.000 0.978 140 G HN 0.698 nan 8.290 nan 0.000 0.615 141 W N 1.255 122.467 121.300 -0.147 0.000 3.194 141 W HA 0.412 4.856 4.660 -0.359 0.000 0.408 141 W C 1.202 177.668 176.519 -0.089 0.000 1.072 141 W CA -0.121 57.108 57.345 -0.192 0.000 1.953 141 W CB 0.648 29.859 29.460 -0.414 0.000 1.091 141 W HN 0.866 nan 8.180 nan 0.000 0.699 142 G N 0.937 109.810 108.800 0.122 0.000 2.683 142 G HA2 0.301 4.025 3.960 -0.392 0.000 0.260 142 G HA3 0.301 4.025 3.960 -0.392 0.000 0.260 142 G C -0.131 174.822 174.900 0.088 0.000 1.238 142 G CA -0.647 44.527 45.100 0.123 0.000 0.934 142 G HN -0.011 nan 8.290 nan 0.000 0.534 143 L N 0.612 121.888 121.223 0.088 0.000 2.410 143 L HA 0.112 4.217 4.340 -0.392 0.000 0.273 143 L C 2.174 179.078 176.870 0.057 0.000 1.144 143 L CA 0.027 54.907 54.840 0.068 0.000 0.863 143 L CB 0.946 43.038 42.059 0.055 0.000 1.140 143 L HN 0.843 nan 8.230 nan 0.000 0.463 144 T N 0.335 114.915 114.554 0.044 0.000 2.995 144 T HA -0.009 4.106 4.350 -0.392 0.000 0.269 144 T C 0.923 175.652 174.700 0.049 0.000 1.091 144 T CA 0.620 62.741 62.100 0.036 0.000 1.128 144 T CB 0.083 68.966 68.868 0.024 0.000 0.891 144 T HN 0.547 nan 8.240 nan 0.000 0.492 145 R N -0.367 120.168 120.500 0.058 0.000 2.744 145 R HA 0.490 4.594 4.340 -0.392 0.000 0.279 145 R C -1.086 175.274 176.300 0.100 0.000 0.977 145 R CA -0.992 55.157 56.100 0.081 0.000 0.906 145 R CB 1.495 31.832 30.300 0.062 0.000 1.197 145 R HN 0.276 nan 8.270 nan 0.000 0.463 146 Y N 0.000 120.316 120.300 0.027 0.000 2.660 146 Y HA 0.000 4.319 4.550 -0.385 0.000 0.201 146 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 146 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758