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 1u1z_1_E DATA FIRST_RESID 3 DATA SEQUENCE DINEIREYLP HRYPFLLVDR VVELDIEGKR IRAYKNVSIN EPFFNGHFPE DATA SEQUENCE HPIXPGVLII EAXAQAAGIL GFKXLDVKPA XGTLYYFVGS DKLRFRQPVL DATA SEQUENCE PGDQLQLHAK FISVKRSIWK FDCHATVDDK PVCSAEIICA ERKL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.283 176.300 -0.028 0.000 2.045 3 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 3 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 4 I N 0.480 121.030 120.570 -0.032 0.000 2.286 4 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 4 I C 1.487 177.602 176.117 -0.005 0.000 1.115 4 I CA 1.368 62.653 61.300 -0.025 0.000 1.392 4 I CB -0.677 37.309 38.000 -0.023 0.000 1.065 4 I HN 0.365 nan 8.210 nan 0.000 0.418 5 N N 0.412 119.109 118.700 -0.005 0.000 2.166 5 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 5 N C 1.674 177.181 175.510 -0.004 0.000 1.019 5 N CA 1.464 54.511 53.050 -0.006 0.000 0.856 5 N CB -0.183 38.298 38.487 -0.011 0.000 0.993 5 N HN 0.558 nan 8.380 nan 0.000 0.426 6 E N 1.005 121.214 120.200 0.015 0.000 2.046 6 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 6 E C 2.139 178.804 176.600 0.109 0.000 0.982 6 E CA 0.474 56.902 56.400 0.046 0.000 0.800 6 E CB -0.102 29.651 29.700 0.088 0.000 0.756 6 E HN 0.300 nan 8.360 nan 0.000 0.449 7 I N 1.273 121.900 120.570 0.096 0.000 2.185 7 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 7 I C 2.343 178.521 176.117 0.102 0.000 1.088 7 I CA 1.349 62.714 61.300 0.108 0.000 1.347 7 I CB -0.328 37.683 38.000 0.018 0.000 1.041 7 I HN 0.054 nan 8.210 nan 0.000 0.415 8 R N 0.474 121.000 120.500 0.045 0.000 2.316 8 R HA -0.071 4.269 4.340 -0.000 0.000 0.202 8 R C 1.600 177.887 176.300 -0.022 0.000 1.029 8 R CA 0.534 56.652 56.100 0.030 0.000 1.018 8 R CB -0.125 30.187 30.300 0.021 0.000 0.888 8 R HN 0.517 nan 8.270 nan 0.000 0.471 9 E N -0.771 119.376 120.200 -0.089 0.000 2.385 9 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 9 E C 0.588 176.945 176.600 -0.406 0.000 1.013 9 E CA 0.661 56.904 56.400 -0.262 0.000 0.866 9 E CB 0.314 29.785 29.700 -0.381 0.000 0.832 9 E HN 0.349 nan 8.360 nan 0.000 0.500 10 Y N -0.304 119.963 120.300 -0.054 0.000 2.535 10 Y HA 0.237 4.787 4.550 -0.000 0.000 0.266 10 Y C 0.712 176.625 175.900 0.023 0.000 1.088 10 Y CA 0.164 58.219 58.100 -0.075 0.000 1.285 10 Y CB 0.822 39.287 38.460 0.008 0.000 1.166 10 Y HN -0.156 nan 8.280 nan 0.000 0.525 11 L N 2.469 123.812 121.223 0.201 0.000 2.329 11 L HA 0.330 4.670 4.340 -0.000 0.000 0.279 11 L C -1.632 175.383 176.870 0.240 0.000 1.014 11 L CA -1.713 53.284 54.840 0.262 0.000 0.814 11 L CB 2.157 44.314 42.059 0.164 0.000 1.257 11 L HN -0.170 nan 8.230 nan 0.000 0.424 12 P HA -0.017 nan 4.420 nan 0.000 0.240 12 P C 0.078 177.458 177.300 0.132 0.000 1.190 12 P CA 0.155 63.333 63.100 0.129 0.000 0.781 12 P CB 0.118 31.852 31.700 0.057 0.000 0.931 13 H N 1.003 120.125 119.070 0.088 0.000 3.092 13 H HA 0.158 4.713 4.556 -0.000 0.000 0.332 13 H C 1.128 176.514 175.328 0.097 0.000 1.029 13 H CA 0.964 57.075 56.048 0.105 0.000 1.376 13 H CB 0.179 30.009 29.762 0.113 0.000 1.329 13 H HN -0.017 nan 8.280 nan 0.000 0.598 14 R N 1.040 121.667 120.500 0.212 0.000 2.885 14 R HA 0.209 4.549 4.340 -0.000 0.000 0.260 14 R C -0.851 175.585 176.300 0.226 0.000 1.107 14 R CA -1.269 54.942 56.100 0.185 0.000 0.978 14 R CB 0.697 31.077 30.300 0.133 0.000 1.227 14 R HN 0.660 nan 8.270 nan 0.000 0.473 15 Y N 3.712 124.069 120.300 0.096 0.000 2.702 15 Y HA 0.049 4.598 4.550 -0.000 0.000 0.336 15 Y C -1.140 174.832 175.900 0.121 0.000 1.235 15 Y CA -0.296 57.864 58.100 0.099 0.000 1.492 15 Y CB 0.636 39.131 38.460 0.058 0.000 1.308 15 Y HN 0.282 nan 8.280 nan 0.000 0.589 16 P HA 0.161 nan 4.420 nan 0.000 0.231 16 P C -0.845 176.445 177.300 -0.017 0.000 1.833 16 P CA 0.288 62.943 63.100 -0.742 0.000 1.023 16 P CB -0.361 30.784 31.700 -0.925 0.000 1.643 17 F N 0.402 120.294 119.950 -0.097 0.000 2.815 17 F HA 0.275 4.802 4.527 -0.000 0.000 0.335 17 F C -0.045 175.802 175.800 0.077 0.000 1.179 17 F CA -0.634 57.363 58.000 -0.006 0.000 1.204 17 F CB 0.747 39.756 39.000 0.015 0.000 1.050 17 F HN -0.106 nan 8.300 nan 0.000 0.510 18 L N 1.902 123.183 121.223 0.096 0.000 2.264 18 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 18 L C -0.439 176.398 176.870 -0.054 0.000 1.039 18 L CA 0.158 55.032 54.840 0.055 0.000 0.829 18 L CB 0.596 42.714 42.059 0.099 0.000 1.211 18 L HN 0.167 nan 8.230 nan 0.000 0.427 19 L N 6.043 127.178 121.223 -0.146 0.000 2.984 19 L HA 0.393 4.733 4.340 -0.000 0.000 0.246 19 L C -0.655 176.129 176.870 -0.143 0.000 1.268 19 L CA -0.203 54.539 54.840 -0.163 0.000 1.054 19 L CB 0.342 42.247 42.059 -0.257 0.000 1.393 19 L HN 0.330 nan 8.230 nan 0.000 0.532 20 V N -0.700 119.137 119.914 -0.129 0.000 2.488 20 V HA 0.223 4.343 4.120 -0.000 0.000 0.293 20 V C -0.089 175.918 176.094 -0.144 0.000 1.027 20 V CA -0.445 61.767 62.300 -0.146 0.000 0.862 20 V CB 1.989 33.715 31.823 -0.161 0.000 1.008 20 V HN 0.139 nan 8.190 nan 0.000 0.428 21 D N 3.055 123.338 120.400 -0.194 0.000 2.327 21 D HA 0.141 4.780 4.640 -0.000 0.000 0.205 21 D C 0.838 176.932 176.300 -0.343 0.000 0.989 21 D CA 0.582 54.453 54.000 -0.216 0.000 0.873 21 D CB 0.911 41.612 40.800 -0.166 0.000 0.955 21 D HN 0.478 nan 8.370 nan 0.000 0.515 22 R N -0.217 119.975 120.500 -0.513 0.000 2.664 22 R HA 0.330 4.670 4.340 -0.000 0.000 0.260 22 R C -2.190 173.886 176.300 -0.374 0.000 1.062 22 R CA -0.425 55.381 56.100 -0.489 0.000 0.902 22 R CB 1.557 31.426 30.300 -0.719 0.000 1.258 22 R HN -0.269 nan 8.270 nan 0.000 0.465 23 V N 5.109 124.905 119.914 -0.197 0.000 2.334 23 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 23 V C 1.163 177.223 176.094 -0.057 0.000 1.016 23 V CA -0.341 61.888 62.300 -0.118 0.000 0.832 23 V CB 1.370 33.136 31.823 -0.094 0.000 0.999 23 V HN 0.732 nan 8.190 nan 0.000 0.439 24 V N 1.497 121.407 119.914 -0.008 0.000 2.599 24 V HA 0.298 4.418 4.120 -0.000 0.000 0.245 24 V C 0.642 176.750 176.094 0.023 0.000 1.046 24 V CA 0.899 63.224 62.300 0.041 0.000 1.065 24 V CB 0.018 31.903 31.823 0.104 0.000 0.703 24 V HN 0.797 nan 8.190 nan 0.000 0.464 25 E N -0.278 119.927 120.200 0.009 0.000 2.290 25 E HA 0.492 4.842 4.350 -0.000 0.000 0.274 25 E C -2.102 174.500 176.600 0.003 0.000 0.889 25 E CA -0.825 55.583 56.400 0.013 0.000 0.760 25 E CB 2.347 32.065 29.700 0.030 0.000 1.206 25 E HN 0.244 nan 8.360 nan 0.000 0.419 26 L N 4.689 125.913 121.223 0.002 0.000 2.387 26 L HA 0.253 4.592 4.340 -0.000 0.000 0.259 26 L C -0.578 176.299 176.870 0.011 0.000 1.050 26 L CA -0.305 54.532 54.840 -0.005 0.000 0.922 26 L CB 1.048 43.092 42.059 -0.024 0.000 1.280 26 L HN 0.508 nan 8.230 nan 0.000 0.449 27 D N 3.174 123.589 120.400 0.026 0.000 2.597 27 D HA -0.091 4.549 4.640 -0.000 0.000 0.228 27 D C 1.674 177.991 176.300 0.029 0.000 1.120 27 D CA 0.071 54.091 54.000 0.033 0.000 1.083 27 D CB 0.297 41.127 40.800 0.049 0.000 1.116 27 D HN 0.518 nan 8.370 nan 0.000 0.487 28 I N 2.852 123.433 120.570 0.018 0.000 2.147 28 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 28 I C 2.044 178.168 176.117 0.012 0.000 1.059 28 I CA 2.073 63.380 61.300 0.011 0.000 1.320 28 I CB 0.023 38.029 38.000 0.011 0.000 1.021 28 I HN 0.498 nan 8.210 nan 0.000 0.415 29 E N -1.202 119.008 120.200 0.017 0.000 2.127 29 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 29 E C 2.214 178.833 176.600 0.031 0.000 0.964 29 E CA 0.712 57.123 56.400 0.017 0.000 0.832 29 E CB -1.139 28.570 29.700 0.017 0.000 0.790 29 E HN 0.416 nan 8.360 nan 0.000 0.465 30 G N 1.587 110.411 108.800 0.039 0.000 2.564 30 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 30 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 30 G C 0.345 175.294 174.900 0.082 0.000 1.124 30 G CA 0.313 45.446 45.100 0.054 0.000 0.764 30 G HN 0.052 nan 8.290 nan 0.000 0.550 31 K N -0.654 119.793 120.400 0.077 0.000 3.148 31 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 31 K C 0.403 177.108 176.600 0.175 0.000 0.996 31 K CA 1.435 57.791 56.287 0.115 0.000 0.737 31 K CB -1.722 30.878 32.500 0.166 0.000 1.308 31 K HN 0.904 nan 8.250 nan 0.000 0.470 32 R N -1.013 119.565 120.500 0.131 0.000 2.739 32 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 32 R C -0.884 175.475 176.300 0.098 0.000 1.010 32 R CA -1.156 55.031 56.100 0.145 0.000 0.897 32 R CB 1.814 32.196 30.300 0.136 0.000 1.236 32 R HN 0.116 nan 8.270 nan 0.000 0.466 33 I N 0.795 121.420 120.570 0.091 0.000 2.686 33 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 33 I C -1.160 174.963 176.117 0.010 0.000 1.114 33 I CA -1.189 60.129 61.300 0.029 0.000 1.038 33 I CB 2.237 40.221 38.000 -0.027 0.000 1.238 33 I HN 0.666 nan 8.210 nan 0.000 0.420 34 R N 5.963 126.447 120.500 -0.027 0.000 2.439 34 R HA 0.821 5.161 4.340 -0.000 0.000 0.310 34 R C -1.197 175.042 176.300 -0.103 0.000 0.955 34 R CA -0.655 55.374 56.100 -0.118 0.000 0.853 34 R CB 1.960 32.224 30.300 -0.059 0.000 1.171 34 R HN 0.684 nan 8.270 nan 0.000 0.449 35 A N 2.596 125.332 122.820 -0.139 0.000 2.593 35 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 35 A C -1.747 175.833 177.584 -0.006 0.000 1.126 35 A CA -0.786 51.199 52.037 -0.087 0.000 0.695 35 A CB 1.363 20.281 19.000 -0.136 0.000 1.290 35 A HN 0.717 nan 8.150 nan 0.000 0.414 36 Y N -0.734 119.510 120.300 -0.094 0.000 2.634 36 Y HA 0.875 5.425 4.550 -0.000 0.000 0.340 36 Y C -0.628 175.241 175.900 -0.052 0.000 1.058 36 Y CA -1.287 56.769 58.100 -0.072 0.000 1.081 36 Y CB 1.616 40.046 38.460 -0.050 0.000 1.295 36 Y HN 0.541 nan 8.280 nan 0.000 0.487 37 K N 2.697 123.216 120.400 0.198 0.000 2.545 37 K HA 0.332 4.652 4.320 -0.000 0.000 0.252 37 K C -1.712 175.015 176.600 0.210 0.000 0.948 37 K CA -0.527 55.819 56.287 0.098 0.000 0.827 37 K CB 1.122 33.634 32.500 0.020 0.000 1.128 37 K HN 0.953 nan 8.250 nan 0.000 0.429 38 N N 2.078 120.914 118.700 0.226 0.000 2.497 38 N HA 0.123 4.863 4.740 -0.000 0.000 0.268 38 N C -0.680 174.924 175.510 0.157 0.000 1.171 38 N CA -0.133 53.040 53.050 0.206 0.000 0.948 38 N CB 1.100 39.702 38.487 0.191 0.000 1.069 38 N HN 0.232 nan 8.380 nan 0.000 0.460 39 V N 1.207 121.220 119.914 0.165 0.000 2.370 39 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 39 V C 0.377 176.600 176.094 0.215 0.000 1.023 39 V CA -0.541 61.897 62.300 0.229 0.000 0.857 39 V CB 1.179 33.162 31.823 0.268 0.000 0.985 39 V HN 0.616 nan 8.190 nan 0.000 0.443 40 S N 3.087 118.934 115.700 0.245 0.000 2.568 40 S HA 0.546 5.016 4.470 -0.000 0.000 0.293 40 S C 0.558 175.266 174.600 0.180 0.000 1.089 40 S CA -0.574 57.716 58.200 0.150 0.000 0.945 40 S CB 1.742 64.995 63.200 0.088 0.000 1.077 40 S HN 0.588 nan 8.310 nan 0.000 0.485 41 I N 3.434 123.989 120.570 -0.025 0.000 2.493 41 I HA 0.103 4.272 4.170 -0.000 0.000 0.254 41 I C 1.240 177.370 176.117 0.022 0.000 1.160 41 I CA 1.120 62.327 61.300 -0.156 0.000 1.445 41 I CB -0.449 37.426 38.000 -0.207 0.000 1.086 41 I HN 0.703 nan 8.210 nan 0.000 0.433 42 N N 1.641 120.357 118.700 0.027 0.000 2.652 42 N HA 0.027 4.767 4.740 -0.000 0.000 0.259 42 N C -0.531 174.985 175.510 0.011 0.000 1.240 42 N CA 0.196 53.258 53.050 0.019 0.000 0.951 42 N CB -0.255 38.239 38.487 0.011 0.000 1.281 42 N HN 0.410 nan 8.380 nan 0.000 0.507 43 E N -0.487 119.696 120.200 -0.028 0.000 2.221 43 E HA 0.234 4.584 4.350 -0.000 0.000 0.268 43 E C -1.580 174.839 176.600 -0.301 0.000 0.933 43 E CA -2.028 54.237 56.400 -0.225 0.000 0.809 43 E CB 1.571 30.931 29.700 -0.568 0.000 1.190 43 E HN 0.169 nan 8.360 nan 0.000 0.406 44 P HA -0.149 nan 4.420 nan 0.000 0.220 44 P C 1.013 178.231 177.300 -0.138 0.000 1.148 44 P CA 1.199 64.226 63.100 -0.122 0.000 0.803 44 P CB 0.037 31.718 31.700 -0.031 0.000 0.782 45 F N -2.686 117.185 119.950 -0.131 0.000 2.512 45 F HA 0.209 4.736 4.527 -0.000 0.000 0.296 45 F C 2.101 177.819 175.800 -0.137 0.000 1.110 45 F CA -0.451 57.440 58.000 -0.182 0.000 1.446 45 F CB -1.885 36.921 39.000 -0.323 0.000 1.092 45 F HN -0.286 nan 8.300 nan 0.000 0.554 46 F N 1.484 121.320 119.950 -0.189 0.000 2.126 46 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 46 F C 2.233 178.057 175.800 0.039 0.000 1.096 46 F CA 1.351 59.356 58.000 0.008 0.000 1.255 46 F CB -0.600 38.313 39.000 -0.146 0.000 0.997 46 F HN 0.019 nan 8.300 nan 0.000 0.479 47 N N 0.050 118.863 118.700 0.188 0.000 2.192 47 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 47 N C 1.759 177.344 175.510 0.125 0.000 1.013 47 N CA 1.345 54.471 53.050 0.126 0.000 0.863 47 N CB -0.670 37.864 38.487 0.078 0.000 0.990 47 N HN 0.291 nan 8.380 nan 0.000 0.430 48 G N -2.617 106.259 108.800 0.126 0.000 3.126 48 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.224 48 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.224 48 G C 0.040 174.970 174.900 0.050 0.000 1.142 48 G CA -0.017 45.145 45.100 0.103 0.000 0.759 48 G HN 0.340 nan 8.290 nan 0.000 0.550 49 H N -0.474 118.513 119.070 -0.139 0.000 2.562 49 H HA 0.403 4.958 4.556 -0.000 0.000 0.230 49 H C -1.589 173.462 175.328 -0.463 0.000 1.415 49 H CA -0.553 55.070 56.048 -0.709 0.000 1.454 49 H CB -0.238 29.171 29.762 -0.588 0.000 1.716 49 H HN 0.027 nan 8.280 nan 0.000 0.538 50 F N 1.057 121.136 119.950 0.215 0.000 2.620 50 F HA 0.468 4.995 4.527 -0.000 0.000 0.320 50 F C -2.137 173.725 175.800 0.103 0.000 1.069 50 F CA -2.723 55.338 58.000 0.102 0.000 0.953 50 F CB 0.813 39.826 39.000 0.022 0.000 1.322 50 F HN 0.184 nan 8.300 nan 0.000 0.479 51 P HA 0.146 nan 4.420 nan 0.000 0.263 51 P C -0.222 177.080 177.300 0.004 0.000 1.195 51 P CA 0.830 63.996 63.100 0.110 0.000 0.762 51 P CB 0.591 32.348 31.700 0.095 0.000 0.799 52 E N 0.581 120.710 120.200 -0.118 0.000 4.086 52 E HA -0.215 4.135 4.350 -0.000 0.000 0.363 52 E C -0.235 175.948 176.600 -0.695 0.000 0.616 52 E CA 1.501 57.657 56.400 -0.408 0.000 1.293 52 E CB -1.602 27.767 29.700 -0.552 0.000 1.747 52 E HN 0.652 nan 8.360 nan 0.000 0.405 53 H N -1.302 117.844 119.070 0.127 0.000 2.596 53 H HA 0.242 4.798 4.556 -0.000 0.000 0.240 53 H C -2.603 172.870 175.328 0.241 0.000 1.406 53 H CA -1.454 54.683 56.048 0.148 0.000 1.504 53 H CB 0.908 30.750 29.762 0.134 0.000 1.688 53 H HN 0.007 nan 8.280 nan 0.000 0.546 54 P HA 0.235 nan 4.420 nan 0.000 0.271 54 P C 0.108 177.612 177.300 0.341 0.000 1.226 54 P CA 0.298 63.519 63.100 0.201 0.000 0.765 54 P CB 1.322 32.831 31.700 -0.320 0.000 0.835 58 G N 0.042 108.541 108.800 -0.503 0.000 2.394 58 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.215 58 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.215 58 G C 1.210 175.987 174.900 -0.204 0.000 1.165 58 G CA 1.037 45.749 45.100 -0.647 0.000 0.784 58 G HN 0.593 nan 8.290 nan 0.000 0.535 59 V N -0.877 118.935 119.914 -0.170 0.000 2.469 59 V HA -0.099 4.021 4.120 -0.000 0.000 0.251 59 V C 2.552 178.572 176.094 -0.123 0.000 1.064 59 V CA 1.402 63.683 62.300 -0.032 0.000 1.066 59 V CB -0.568 31.240 31.823 -0.025 0.000 0.667 59 V HN 0.145 nan 8.190 nan 0.000 0.461 60 L N -0.272 120.777 121.223 -0.289 0.000 2.217 60 L HA 0.157 4.496 4.340 -0.000 0.000 0.211 60 L C 2.326 179.019 176.870 -0.295 0.000 1.107 60 L CA 1.601 56.199 54.840 -0.403 0.000 0.783 60 L CB -0.555 41.094 42.059 -0.682 0.000 0.919 60 L HN 0.297 nan 8.230 nan 0.000 0.442 61 I N -1.403 119.060 120.570 -0.179 0.000 2.439 61 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 61 I C 2.227 178.306 176.117 -0.064 0.000 1.139 61 I CA 0.972 62.230 61.300 -0.070 0.000 1.438 61 I CB -0.151 37.902 38.000 0.089 0.000 1.085 61 I HN 0.161 nan 8.210 nan 0.000 0.427 62 I N 0.781 121.333 120.570 -0.030 0.000 2.113 62 I HA -0.298 3.872 4.170 -0.000 0.000 0.238 62 I C 2.657 178.605 176.117 -0.281 0.000 1.070 62 I CA 1.519 62.748 61.300 -0.119 0.000 1.332 62 I CB -0.417 37.558 38.000 -0.041 0.000 1.044 62 I HN 0.190 nan 8.210 nan 0.000 0.402 63 E N 1.822 121.860 120.200 -0.270 0.000 2.114 63 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 63 E C 1.179 177.599 176.600 -0.300 0.000 1.008 63 E CA 1.239 57.460 56.400 -0.298 0.000 0.810 63 E CB -0.212 29.349 29.700 -0.233 0.000 0.739 63 E HN 0.462 nan 8.360 nan 0.000 0.456 67 Q N 0.301 119.889 119.800 -0.353 0.000 2.135 67 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 67 Q C 2.273 178.082 176.000 -0.318 0.000 0.981 67 Q CA 1.820 57.408 55.803 -0.358 0.000 0.856 67 Q CB -0.215 28.272 28.738 -0.417 0.000 0.902 67 Q HN 0.770 nan 8.270 nan 0.000 0.425 68 A N 0.784 123.422 122.820 -0.303 0.000 1.929 68 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 68 A C 2.255 179.620 177.584 -0.365 0.000 1.176 68 A CA 1.330 53.205 52.037 -0.270 0.000 0.628 68 A CB -0.634 18.240 19.000 -0.210 0.000 0.816 68 A HN 0.393 nan 8.150 nan 0.000 0.444 69 A N -0.164 122.339 122.820 -0.528 0.000 1.883 69 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 69 A C 2.455 179.418 177.584 -1.036 0.000 1.186 69 A CA 2.035 53.487 52.037 -0.974 0.000 0.624 69 A CB -1.541 16.596 19.000 -1.438 0.000 0.822 69 A HN 0.748 nan 8.150 nan 0.000 0.444 70 G N 0.206 108.516 108.800 -0.817 0.000 2.529 70 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 70 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 70 G C 1.534 176.112 174.900 -0.537 0.000 1.177 70 G CA 1.312 45.949 45.100 -0.772 0.000 0.773 70 G HN 0.493 nan 8.290 nan 0.000 0.573 71 I N 0.156 120.571 120.570 -0.259 0.000 2.118 71 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 71 I C 2.624 178.589 176.117 -0.254 0.000 1.070 71 I CA 0.982 62.185 61.300 -0.163 0.000 1.327 71 I CB -0.362 37.526 38.000 -0.186 0.000 1.034 71 I HN 0.200 nan 8.210 nan 0.000 0.405 72 L N 1.437 122.495 121.223 -0.276 0.000 1.990 72 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 72 L C 2.403 179.179 176.870 -0.157 0.000 1.072 72 L CA 2.457 57.202 54.840 -0.158 0.000 0.755 72 L CB -1.530 40.509 42.059 -0.034 0.000 0.889 72 L HN 0.248 nan 8.230 nan 0.000 0.432 73 G N -1.524 107.050 108.800 -0.378 0.000 2.475 73 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 73 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 73 G C 1.507 176.195 174.900 -0.353 0.000 1.125 73 G CA 1.204 45.966 45.100 -0.564 0.000 0.755 73 G HN 0.491 nan 8.290 nan 0.000 0.565 74 F N 0.717 120.593 119.950 -0.124 0.000 2.179 74 F HA 0.171 4.698 4.527 -0.000 0.000 0.292 74 F C 1.796 177.582 175.800 -0.023 0.000 1.089 74 F CA 0.237 58.254 58.000 0.028 0.000 1.295 74 F CB 0.055 39.110 39.000 0.091 0.000 1.041 74 F HN -0.169 nan 8.300 nan 0.000 0.487 78 D N 2.435 122.905 120.400 0.117 0.000 2.730 78 D HA -0.158 4.482 4.640 -0.000 0.000 0.227 78 D C -0.091 176.292 176.300 0.138 0.000 1.196 78 D CA 1.317 55.385 54.000 0.112 0.000 0.620 78 D CB -0.343 40.504 40.800 0.077 0.000 1.012 78 D HN 0.346 nan 8.370 nan 0.000 0.411 79 V N -2.791 117.240 119.914 0.195 0.000 3.158 79 V HA 0.727 4.847 4.120 -0.000 0.000 0.315 79 V C 0.047 176.259 176.094 0.197 0.000 1.148 79 V CA -0.987 61.419 62.300 0.177 0.000 1.042 79 V CB 2.281 34.218 31.823 0.189 0.000 1.101 79 V HN 0.022 nan 8.190 nan 0.000 0.448 80 K N 1.678 122.109 120.400 0.053 0.000 2.559 80 K HA 0.597 4.917 4.320 -0.000 0.000 0.249 80 K C -2.668 173.810 176.600 -0.204 0.000 0.958 80 K CA -1.392 54.831 56.287 -0.106 0.000 0.901 80 K CB 1.400 33.815 32.500 -0.142 0.000 1.124 80 K HN 0.606 nan 8.250 nan 0.000 0.437 81 P HA -0.164 nan 4.420 nan 0.000 0.275 81 P C -0.733 176.442 177.300 -0.208 0.000 1.239 81 P CA 0.048 62.906 63.100 -0.403 0.000 0.820 81 P CB 0.450 31.772 31.700 -0.630 0.000 0.909 85 T N 2.093 116.658 114.554 0.018 0.000 2.902 85 T HA 0.485 4.835 4.350 -0.000 0.000 0.301 85 T C -0.557 174.263 174.700 0.199 0.000 1.012 85 T CA 0.780 62.928 62.100 0.081 0.000 1.151 85 T CB 1.425 70.341 68.868 0.080 0.000 0.946 85 T HN 0.675 nan 8.240 nan 0.000 0.542 86 L N 3.315 124.649 121.223 0.185 0.000 2.472 86 L HA 0.478 4.818 4.340 -0.000 0.000 0.260 86 L C -1.782 175.152 176.870 0.106 0.000 0.963 86 L CA -0.830 54.160 54.840 0.251 0.000 0.829 86 L CB 1.594 43.777 42.059 0.207 0.000 1.348 86 L HN 0.588 nan 8.230 nan 0.000 0.408 87 Y N 4.183 124.547 120.300 0.107 0.000 2.691 87 Y HA 0.269 4.819 4.550 -0.000 0.000 0.338 87 Y C -0.591 175.394 175.900 0.143 0.000 1.148 87 Y CA 0.242 58.335 58.100 -0.013 0.000 1.430 87 Y CB 0.023 38.332 38.460 -0.251 0.000 1.303 87 Y HN 0.517 nan 8.280 nan 0.000 0.499 88 Y N 3.677 124.070 120.300 0.156 0.000 2.632 88 Y HA -0.021 4.529 4.550 -0.000 0.000 0.329 88 Y C -0.196 175.862 175.900 0.263 0.000 1.174 88 Y CA -0.917 57.291 58.100 0.180 0.000 1.469 88 Y CB 0.018 38.542 38.460 0.107 0.000 1.242 88 Y HN 0.440 nan 8.280 nan 0.000 0.540 89 F N 8.133 127.846 119.950 -0.395 0.000 2.512 89 F HA 0.170 4.697 4.527 -0.000 0.000 0.350 89 F C 0.724 176.273 175.800 -0.418 0.000 1.212 89 F CA -0.730 57.091 58.000 -0.297 0.000 1.099 89 F CB -0.164 38.701 39.000 -0.224 0.000 1.238 89 F HN 0.417 nan 8.300 nan 0.000 0.600 90 V N 3.275 123.036 119.914 -0.256 0.000 3.174 90 V HA 0.605 4.725 4.120 -0.000 0.000 0.254 90 V C 0.945 176.827 176.094 -0.353 0.000 1.120 90 V CA 0.829 62.983 62.300 -0.243 0.000 1.114 90 V CB -0.593 31.254 31.823 0.039 0.000 0.756 90 V HN 0.886 nan 8.190 nan 0.000 0.467 91 G N -1.112 107.406 108.800 -0.469 0.000 2.349 91 G HA2 0.511 4.471 3.960 -0.000 0.000 0.294 91 G HA3 0.511 4.471 3.960 -0.000 0.000 0.294 91 G C -1.393 173.391 174.900 -0.193 0.000 1.380 91 G CA 0.185 45.057 45.100 -0.380 0.000 0.811 91 G HN 0.707 nan 8.290 nan 0.000 0.519 92 S N -1.140 114.508 115.700 -0.086 0.000 2.552 92 S HA 0.623 5.093 4.470 -0.000 0.000 0.272 92 S C -1.050 173.554 174.600 0.006 0.000 1.150 92 S CA -0.297 57.925 58.200 0.036 0.000 0.849 92 S CB 1.920 65.206 63.200 0.143 0.000 1.113 92 S HN 0.509 nan 8.310 nan 0.000 0.458 93 D N 1.538 121.943 120.400 0.008 0.000 3.016 93 D HA 0.310 4.950 4.640 -0.000 0.000 0.237 93 D C -0.360 175.929 176.300 -0.018 0.000 1.275 93 D CA -0.025 53.970 54.000 -0.008 0.000 1.231 93 D CB -0.286 40.507 40.800 -0.011 0.000 0.924 93 D HN 0.380 nan 8.370 nan 0.000 0.200 94 K N 0.537 120.919 120.400 -0.030 0.000 2.453 94 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 94 K C -0.665 175.886 176.600 -0.081 0.000 1.045 94 K CA 0.172 56.430 56.287 -0.049 0.000 1.059 94 K CB -0.107 32.362 32.500 -0.051 0.000 0.901 94 K HN 0.078 nan 8.250 nan 0.000 0.475 95 L N 3.992 125.153 121.223 -0.102 0.000 2.491 95 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 95 L C -1.466 175.245 176.870 -0.264 0.000 0.971 95 L CA -0.304 54.423 54.840 -0.190 0.000 0.857 95 L CB 1.542 43.534 42.059 -0.111 0.000 1.226 95 L HN 0.524 nan 8.230 nan 0.000 0.408 96 R N 3.380 123.630 120.500 -0.416 0.000 2.740 96 R HA 0.826 5.166 4.340 -0.000 0.000 0.273 96 R C -1.707 174.235 176.300 -0.596 0.000 0.998 96 R CA -0.336 55.543 56.100 -0.368 0.000 0.900 96 R CB 1.932 32.148 30.300 -0.140 0.000 1.223 96 R HN 0.491 nan 8.270 nan 0.000 0.466 97 F N 0.818 120.780 119.950 0.020 0.000 2.577 97 F HA 0.611 5.138 4.527 -0.000 0.000 0.318 97 F C 0.837 176.655 175.800 0.030 0.000 1.065 97 F CA -0.828 57.187 58.000 0.024 0.000 0.929 97 F CB 1.557 40.573 39.000 0.026 0.000 1.237 97 F HN 0.164 nan 8.300 nan 0.000 0.468 98 R N 0.296 120.930 120.500 0.222 0.000 2.228 98 R HA 0.242 4.582 4.340 -0.000 0.000 0.117 98 R C -0.454 175.925 176.300 0.132 0.000 1.672 98 R CA -0.497 55.686 56.100 0.138 0.000 1.446 98 R CB -0.724 29.633 30.300 0.095 0.000 1.215 98 R HN 0.757 nan 8.270 nan 0.000 0.451 99 Q N 3.914 123.777 119.800 0.105 0.000 2.394 99 Q HA 0.330 4.670 4.340 -0.000 0.000 0.248 99 Q C -2.112 173.950 176.000 0.104 0.000 0.992 99 Q CA -1.532 54.325 55.803 0.090 0.000 0.888 99 Q CB 0.077 28.858 28.738 0.072 0.000 1.257 99 Q HN 0.147 nan 8.270 nan 0.000 0.462 100 P HA 0.100 nan 4.420 nan 0.000 0.282 100 P C -0.720 176.642 177.300 0.103 0.000 1.249 100 P CA -0.468 62.687 63.100 0.091 0.000 0.806 100 P CB 1.117 32.875 31.700 0.096 0.000 0.984 101 V N 3.867 123.845 119.914 0.107 0.000 2.530 101 V HA 0.210 4.330 4.120 -0.000 0.000 0.282 101 V C 0.782 176.984 176.094 0.180 0.000 1.048 101 V CA -0.085 62.291 62.300 0.125 0.000 0.997 101 V CB 0.286 32.174 31.823 0.109 0.000 0.987 101 V HN 0.364 nan 8.190 nan 0.000 0.477 102 L N 5.357 126.677 121.223 0.161 0.000 2.303 102 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 102 L C -2.607 174.341 176.870 0.129 0.000 1.011 102 L CA -2.396 52.536 54.840 0.153 0.000 0.818 102 L CB 1.887 43.995 42.059 0.082 0.000 1.326 102 L HN 0.340 nan 8.230 nan 0.000 0.435 103 P HA 0.112 nan 4.420 nan 0.000 0.264 103 P C 0.620 177.914 177.300 -0.010 0.000 1.193 103 P CA 0.848 63.903 63.100 -0.075 0.000 0.763 103 P CB 0.707 32.186 31.700 -0.369 0.000 0.810 104 G N 1.941 110.761 108.800 0.034 0.000 2.238 104 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 104 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 104 G C -0.028 174.894 174.900 0.037 0.000 0.996 104 G CA -0.414 44.700 45.100 0.023 0.000 0.632 104 G HN 0.478 nan 8.290 nan 0.000 0.503 105 D N 0.491 120.929 120.400 0.064 0.000 2.313 105 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 105 D C 0.460 176.797 176.300 0.060 0.000 1.094 105 D CA 0.173 54.209 54.000 0.059 0.000 0.925 105 D CB 1.073 41.922 40.800 0.082 0.000 1.188 105 D HN 0.347 nan 8.370 nan 0.000 0.430 106 Q N 1.826 121.640 119.800 0.024 0.000 2.560 106 Q HA 0.256 4.596 4.340 -0.000 0.000 0.238 106 Q C -1.002 175.018 176.000 0.034 0.000 1.079 106 Q CA -0.863 54.942 55.803 0.003 0.000 0.866 106 Q CB 0.475 29.128 28.738 -0.143 0.000 1.153 106 Q HN 0.262 nan 8.270 nan 0.000 0.530 107 L N 3.758 125.032 121.223 0.086 0.000 2.615 107 L HA 0.006 4.346 4.340 -0.000 0.000 0.271 107 L C -0.588 176.334 176.870 0.087 0.000 1.183 107 L CA 1.108 55.997 54.840 0.081 0.000 0.933 107 L CB 0.547 42.650 42.059 0.073 0.000 1.199 107 L HN 0.559 nan 8.230 nan 0.000 0.487 108 Q N 5.596 125.433 119.800 0.063 0.000 2.256 108 Q HA 0.574 4.914 4.340 -0.000 0.000 0.254 108 Q C -1.163 174.829 176.000 -0.014 0.000 0.916 108 Q CA -0.322 55.495 55.803 0.025 0.000 0.932 108 Q CB 1.533 30.292 28.738 0.035 0.000 1.207 108 Q HN 0.597 nan 8.270 nan 0.000 0.426 109 L N 2.731 123.877 121.223 -0.129 0.000 2.341 109 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 109 L C -0.845 175.857 176.870 -0.281 0.000 1.005 109 L CA -0.808 53.962 54.840 -0.118 0.000 0.818 109 L CB 1.245 43.247 42.059 -0.096 0.000 1.259 109 L HN 0.642 nan 8.230 nan 0.000 0.418 110 H N 1.516 120.611 119.070 0.042 0.000 2.679 110 H HA 0.812 5.368 4.556 -0.000 0.000 0.360 110 H C -0.809 174.559 175.328 0.066 0.000 1.105 110 H CA -0.575 55.511 56.048 0.065 0.000 1.196 110 H CB 2.168 31.994 29.762 0.107 0.000 1.636 110 H HN 0.733 nan 8.280 nan 0.000 0.531 111 A N 2.706 125.636 122.820 0.182 0.000 2.427 111 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 111 A C -1.089 176.643 177.584 0.247 0.000 1.036 111 A CA -0.791 51.347 52.037 0.169 0.000 0.701 111 A CB 1.341 20.358 19.000 0.029 0.000 1.250 111 A HN 0.609 nan 8.150 nan 0.000 0.412 112 K N 2.157 122.728 120.400 0.285 0.000 2.345 112 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 112 K C -1.280 175.467 176.600 0.245 0.000 0.934 112 K CA -0.651 55.785 56.287 0.249 0.000 0.801 112 K CB 1.210 33.809 32.500 0.166 0.000 1.137 112 K HN 0.604 nan 8.250 nan 0.000 0.424 113 F N 5.992 125.984 119.950 0.071 0.000 2.538 113 F HA 0.053 4.580 4.527 -0.000 0.000 0.371 113 F C 0.364 176.075 175.800 -0.149 0.000 1.087 113 F CA -0.004 57.918 58.000 -0.131 0.000 1.250 113 F CB 0.373 39.335 39.000 -0.063 0.000 1.110 113 F HN 0.486 nan 8.300 nan 0.000 0.570 114 I N 2.807 122.734 120.570 -1.071 0.000 4.728 114 I HA 0.123 4.293 4.170 -0.000 0.000 0.233 114 I C 1.056 176.493 176.117 -1.133 0.000 1.004 114 I CA 0.910 61.744 61.300 -0.777 0.000 1.677 114 I CB -0.956 36.767 38.000 -0.462 0.000 1.509 114 I HN 0.626 nan 8.210 nan 0.000 0.463 115 S N 0.213 115.301 115.700 -1.020 0.000 2.894 115 S HA 0.696 5.166 4.470 -0.000 0.000 0.298 115 S C -0.482 173.680 174.600 -0.731 0.000 1.054 115 S CA -0.446 57.306 58.200 -0.747 0.000 0.903 115 S CB 1.923 64.896 63.200 -0.378 0.000 1.356 115 S HN 0.293 nan 8.310 nan 0.000 0.626 116 V N 0.695 120.357 119.914 -0.419 0.000 3.882 116 V HA 0.350 4.470 4.120 -0.000 0.000 0.239 116 V C -1.873 174.058 176.094 -0.272 0.000 1.099 116 V CA -0.494 61.528 62.300 -0.463 0.000 1.116 116 V CB 1.144 32.491 31.823 -0.794 0.000 0.886 116 V HN 0.881 nan 8.190 nan 0.000 0.489 117 K N 6.051 126.348 120.400 -0.171 0.000 2.244 117 K HA 0.591 4.911 4.320 -0.000 0.000 0.263 117 K C 0.801 177.371 176.600 -0.050 0.000 1.103 117 K CA -0.042 56.188 56.287 -0.094 0.000 0.966 117 K CB 0.571 33.033 32.500 -0.064 0.000 1.429 117 K HN 0.848 nan 8.250 nan 0.000 0.434 118 R N 0.089 120.560 120.500 -0.048 0.000 4.007 118 R HA -0.209 4.131 4.340 -0.000 0.000 0.179 118 R C 1.125 177.453 176.300 0.047 0.000 0.380 118 R CA 2.010 58.111 56.100 0.003 0.000 0.809 118 R CB -1.868 28.445 30.300 0.022 0.000 0.955 118 R HN 0.528 nan 8.270 nan 0.000 0.576 119 S N 1.101 116.863 115.700 0.103 0.000 2.511 119 S HA 0.298 4.768 4.470 -0.000 0.000 0.214 119 S C 0.727 175.537 174.600 0.349 0.000 0.997 119 S CA -0.227 58.101 58.200 0.214 0.000 0.908 119 S CB 0.176 63.471 63.200 0.158 0.000 0.803 119 S HN 0.267 nan 8.310 nan 0.000 0.504 120 I N 2.127 122.831 120.570 0.224 0.000 2.581 120 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 120 I C -0.571 175.707 176.117 0.268 0.000 1.047 120 I CA -0.566 60.904 61.300 0.284 0.000 1.374 120 I CB 0.092 38.176 38.000 0.139 0.000 1.423 120 I HN 0.316 nan 8.210 nan 0.000 0.549 121 W N 4.390 125.790 121.300 0.166 0.000 2.915 121 W HA 0.535 5.195 4.660 -0.000 0.000 0.337 121 W C -0.396 176.134 176.519 0.018 0.000 1.102 121 W CA -0.648 56.764 57.345 0.112 0.000 1.224 121 W CB 1.351 31.034 29.460 0.372 0.000 1.416 121 W HN 0.223 nan 8.180 nan 0.000 0.503 122 K N 2.330 122.664 120.400 -0.109 0.000 2.324 122 K HA 0.695 5.015 4.320 -0.000 0.000 0.253 122 K C -1.490 174.891 176.600 -0.365 0.000 0.932 122 K CA -0.835 55.391 56.287 -0.102 0.000 0.799 122 K CB 2.014 34.417 32.500 -0.161 0.000 1.154 122 K HN 0.208 nan 8.250 nan 0.000 0.425 123 F N 0.454 120.410 119.950 0.009 0.000 2.576 123 F HA 0.209 4.736 4.527 -0.000 0.000 0.313 123 F C -0.134 175.648 175.800 -0.030 0.000 1.078 123 F CA -0.970 57.029 58.000 -0.002 0.000 0.921 123 F CB 1.724 40.737 39.000 0.021 0.000 1.232 123 F HN 0.383 nan 8.300 nan 0.000 0.459 124 D N 2.036 122.528 120.400 0.154 0.000 2.454 124 D HA 0.412 5.051 4.640 -0.000 0.000 0.225 124 D C -1.233 175.097 176.300 0.049 0.000 1.081 124 D CA -0.065 53.970 54.000 0.057 0.000 0.864 124 D CB 0.518 41.364 40.800 0.077 0.000 1.040 124 D HN 0.456 nan 8.370 nan 0.000 0.517 125 C N 3.463 122.703 119.300 -0.099 0.000 2.376 125 C HA 0.679 5.139 4.460 -0.000 0.000 0.335 125 C C -0.320 174.447 174.990 -0.370 0.000 1.229 125 C CA -0.751 58.202 59.018 -0.108 0.000 1.867 125 C CB 0.304 27.991 27.740 -0.088 0.000 2.319 125 C HN 0.651 nan 8.230 nan 0.000 0.515 126 H N 0.110 119.216 119.070 0.059 0.000 2.759 126 H HA 0.652 5.208 4.556 -0.000 0.000 0.354 126 H C -0.336 175.071 175.328 0.132 0.000 1.074 126 H CA 0.072 56.154 56.048 0.057 0.000 1.226 126 H CB 1.378 31.147 29.762 0.012 0.000 1.648 126 H HN 0.929 nan 8.280 nan 0.000 0.529 127 A N 2.170 125.098 122.820 0.179 0.000 2.330 127 A HA 0.727 5.046 4.320 -0.000 0.000 0.327 127 A C -0.339 177.343 177.584 0.165 0.000 1.155 127 A CA -0.481 51.647 52.037 0.153 0.000 0.803 127 A CB 0.685 19.735 19.000 0.084 0.000 1.208 127 A HN 0.759 nan 8.150 nan 0.000 0.477 128 T N -1.355 113.298 114.554 0.166 0.000 2.916 128 T HA 0.632 4.982 4.350 -0.000 0.000 0.305 128 T C -1.184 173.575 174.700 0.098 0.000 1.119 128 T CA -0.602 61.578 62.100 0.133 0.000 1.008 128 T CB 1.267 70.223 68.868 0.146 0.000 1.129 128 T HN 0.756 nan 8.240 nan 0.000 0.480 129 V N 2.975 122.934 119.914 0.076 0.000 2.378 129 V HA 0.407 4.527 4.120 -0.000 0.000 0.288 129 V C -0.308 175.809 176.094 0.039 0.000 1.016 129 V CA -0.522 61.811 62.300 0.054 0.000 0.840 129 V CB 0.954 32.812 31.823 0.058 0.000 0.994 129 V HN 1.152 nan 8.190 nan 0.000 0.431 130 D N 4.114 124.527 120.400 0.023 0.000 2.723 130 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 130 D C 0.707 177.020 176.300 0.021 0.000 1.138 130 D CA 1.336 55.344 54.000 0.014 0.000 0.676 130 D CB -0.559 40.247 40.800 0.010 0.000 1.069 130 D HN 0.961 nan 8.370 nan 0.000 0.430 131 D N -2.320 118.100 120.400 0.034 0.000 2.229 131 D HA -0.188 4.452 4.640 -0.000 0.000 0.162 131 D C 0.242 176.558 176.300 0.026 0.000 1.436 131 D CA 1.527 55.545 54.000 0.029 0.000 1.324 131 D CB -0.619 40.189 40.800 0.013 0.000 1.258 131 D HN 0.351 nan 8.370 nan 0.000 0.477 132 K N 2.222 122.640 120.400 0.030 0.000 2.416 132 K HA 0.227 4.547 4.320 -0.000 0.000 0.283 132 K C -2.200 174.429 176.600 0.048 0.000 1.037 132 K CA -1.117 55.190 56.287 0.033 0.000 0.995 132 K CB -0.021 32.500 32.500 0.035 0.000 0.938 132 K HN 0.262 nan 8.250 nan 0.000 0.475 133 P HA 0.027 nan 4.420 nan 0.000 0.271 133 P C 0.210 177.559 177.300 0.081 0.000 1.216 133 P CA -0.093 63.047 63.100 0.066 0.000 0.771 133 P CB 0.908 32.641 31.700 0.054 0.000 0.864 134 V N 1.868 121.842 119.914 0.101 0.000 3.473 134 V HA 0.138 4.258 4.120 -0.000 0.000 0.253 134 V C 0.911 177.097 176.094 0.153 0.000 1.340 134 V CA 0.590 62.966 62.300 0.126 0.000 1.103 134 V CB 0.898 32.799 31.823 0.129 0.000 0.881 134 V HN 0.777 nan 8.190 nan 0.000 0.451 135 C N 0.156 119.510 119.300 0.090 0.000 3.285 135 C HA 0.743 5.203 4.460 -0.000 0.000 0.325 135 C C -1.163 173.769 174.990 -0.096 0.000 1.304 135 C CA 0.114 59.109 59.018 -0.038 0.000 1.319 135 C CB 1.359 29.104 27.740 0.007 0.000 1.640 135 C HN 0.524 nan 8.230 nan 0.000 0.477 136 S N 2.541 118.096 115.700 -0.242 0.000 2.543 136 S HA 0.915 5.385 4.470 -0.000 0.000 0.273 136 S C -0.930 173.485 174.600 -0.309 0.000 1.152 136 S CA 0.164 58.193 58.200 -0.285 0.000 0.910 136 S CB 1.219 64.313 63.200 -0.177 0.000 1.105 136 S HN 2.487 nan 8.310 nan 0.000 0.465 137 A N 1.465 124.101 122.820 -0.308 0.000 2.608 137 A HA 0.761 5.081 4.320 -0.000 0.000 0.292 137 A C -1.294 176.206 177.584 -0.140 0.000 1.066 137 A CA -0.669 51.250 52.037 -0.196 0.000 0.676 137 A CB 1.445 20.348 19.000 -0.161 0.000 1.277 137 A HN 0.989 nan 8.150 nan 0.000 0.413 138 E N 2.034 122.199 120.200 -0.059 0.000 2.028 138 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 138 E C -0.692 175.954 176.600 0.078 0.000 0.962 138 E CA -0.584 55.815 56.400 -0.002 0.000 0.784 138 E CB 0.247 29.941 29.700 -0.010 0.000 1.114 138 E HN 0.488 nan 8.360 nan 0.000 0.414 139 I N 5.191 125.838 120.570 0.130 0.000 2.575 139 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 139 I C 0.454 176.760 176.117 0.315 0.000 1.085 139 I CA -0.343 61.099 61.300 0.237 0.000 1.403 139 I CB 0.572 38.643 38.000 0.118 0.000 1.409 139 I HN 0.581 nan 8.210 nan 0.000 0.557 140 I N 5.392 126.167 120.570 0.341 0.000 2.418 140 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 140 I C -0.576 175.748 176.117 0.346 0.000 1.008 140 I CA -0.267 61.210 61.300 0.295 0.000 1.104 140 I CB 1.733 39.822 38.000 0.149 0.000 1.264 140 I HN 0.488 nan 8.210 nan 0.000 0.438 141 C N 4.407 123.967 119.300 0.432 0.000 2.667 141 C HA 0.890 5.350 4.460 -0.000 0.000 0.323 141 C C 0.314 175.562 174.990 0.430 0.000 1.214 141 C CA -0.599 58.672 59.018 0.421 0.000 1.721 141 C CB 1.582 29.597 27.740 0.458 0.000 2.275 141 C HN 0.812 nan 8.230 nan 0.000 0.491 142 A N 1.132 124.162 122.820 0.351 0.000 2.340 142 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 142 A C -0.410 177.262 177.584 0.147 0.000 1.195 142 A CA -0.261 51.952 52.037 0.292 0.000 0.769 142 A CB 0.305 19.469 19.000 0.273 0.000 1.163 142 A HN 0.904 nan 8.150 nan 0.000 0.472 143 E N 1.938 122.133 120.200 -0.008 0.000 2.491 143 E HA 0.194 4.544 4.350 -0.000 0.000 0.250 143 E C 0.125 176.676 176.600 -0.081 0.000 1.061 143 E CA 0.438 56.653 56.400 -0.309 0.000 0.942 143 E CB 0.269 29.740 29.700 -0.381 0.000 0.957 143 E HN 0.572 nan 8.360 nan 0.000 0.480 144 R N 2.888 123.353 120.500 -0.059 0.000 2.987 144 R HA 0.478 4.818 4.340 -0.000 0.000 0.248 144 R C -1.170 175.121 176.300 -0.016 0.000 1.264 144 R CA -0.687 55.398 56.100 -0.025 0.000 1.026 144 R CB 1.386 31.660 30.300 -0.044 0.000 1.286 144 R HN 0.302 nan 8.270 nan 0.000 0.483 145 K N 1.290 121.676 120.400 -0.024 0.000 2.613 145 K HA 0.353 4.673 4.320 -0.000 0.000 0.248 145 K C -0.683 175.899 176.600 -0.030 0.000 0.959 145 K CA -0.481 55.799 56.287 -0.013 0.000 0.855 145 K CB 1.673 34.168 32.500 -0.008 0.000 1.143 145 K HN 0.317 nan 8.250 nan 0.000 0.437 146 L N 0.000 121.210 121.223 -0.022 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 146 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502