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 1bwv_1_W DATA FIRST_RESID 8 DATA SEQUENCE VRITQGTFSF LPDLTDEQIK KQIDYMISKK LAIGIEYTND IHPRXXXXXX DATA SEQUENCE XXXXXXNAYW EIWGLPLFDV TDPAAVLFEI NACRKARSNF YIKVVGFSSG DATA SEQUENCE IESTIISFIV NRPKHEPGFN LMRQEDKSRS IKYTIHSYES YKPEDERY 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.106 176.094 0.020 0.000 1.182 8 V CA 0.000 62.320 62.300 0.033 0.000 1.235 8 V CB 0.000 31.881 31.823 0.096 0.000 1.184 9 R N 2.307 122.816 120.500 0.015 0.000 2.393 9 R HA 0.600 4.941 4.340 0.001 0.000 0.315 9 R C -1.082 175.240 176.300 0.037 0.000 0.952 9 R CA -0.706 55.402 56.100 0.014 0.000 0.842 9 R CB 1.278 31.544 30.300 -0.056 0.000 1.163 9 R HN 0.637 nan 8.270 nan 0.000 0.450 10 I N 4.904 125.532 120.570 0.097 0.000 2.517 10 I HA 0.028 4.198 4.170 0.001 0.000 0.285 10 I C 1.039 177.199 176.117 0.073 0.000 1.106 10 I CA 0.378 61.730 61.300 0.087 0.000 1.402 10 I CB 1.100 39.104 38.000 0.006 0.000 1.399 10 I HN 0.736 nan 8.210 nan 0.000 0.535 11 T N 2.905 117.496 114.554 0.063 0.000 3.264 11 T HA 0.248 4.599 4.350 0.001 0.000 0.257 11 T C 0.537 175.305 174.700 0.112 0.000 0.976 11 T CA -0.531 61.630 62.100 0.100 0.000 0.908 11 T CB -0.249 68.704 68.868 0.142 0.000 1.082 11 T HN 0.506 nan 8.240 nan 0.000 0.567 12 Q N 1.110 120.958 119.800 0.079 0.000 2.340 12 Q HA 0.534 4.874 4.340 0.001 0.000 0.249 12 Q C 0.576 176.615 176.000 0.065 0.000 0.957 12 Q CA 0.295 56.130 55.803 0.054 0.000 0.882 12 Q CB 0.899 29.676 28.738 0.065 0.000 1.235 12 Q HN 0.758 nan 8.270 nan 0.000 0.439 13 G N 0.421 109.229 108.800 0.014 0.000 2.650 13 G HA2 -0.181 3.780 3.960 0.001 0.000 0.686 13 G HA3 -0.181 3.780 3.960 0.001 0.000 0.686 13 G C 0.267 175.144 174.900 -0.037 0.000 1.205 13 G CA -0.385 44.724 45.100 0.015 0.000 0.781 13 G HN 0.532 nan 8.290 nan 0.000 0.648 14 T N 0.469 114.924 114.554 -0.165 0.000 2.915 14 T HA 0.055 4.406 4.350 0.001 0.000 0.269 14 T C 1.265 175.614 174.700 -0.586 0.000 1.071 14 T CA 2.204 64.005 62.100 -0.498 0.000 1.132 14 T CB -0.146 68.206 68.868 -0.860 0.000 0.878 14 T HN 0.461 nan 8.240 nan 0.000 0.479 15 F N 0.415 120.420 119.950 0.090 0.000 2.805 15 F HA 0.416 4.945 4.527 0.002 0.000 0.317 15 F C 1.559 177.428 175.800 0.116 0.000 1.146 15 F CA -0.847 57.190 58.000 0.061 0.000 1.265 15 F CB -0.038 38.947 39.000 -0.025 0.000 0.992 15 F HN -0.082 nan 8.300 nan 0.000 0.511 16 S N -0.410 115.446 115.700 0.260 0.000 2.607 16 S HA -0.014 4.457 4.470 0.001 0.000 0.224 16 S C 1.446 176.157 174.600 0.185 0.000 0.969 16 S CA 0.437 58.765 58.200 0.215 0.000 0.927 16 S CB -0.376 62.929 63.200 0.175 0.000 0.772 16 S HN 0.310 nan 8.310 nan 0.000 0.533 17 F N 1.397 121.398 119.950 0.085 0.000 2.789 17 F HA 0.349 4.877 4.527 0.001 0.000 0.300 17 F C 0.726 176.565 175.800 0.064 0.000 1.132 17 F CA 0.038 58.077 58.000 0.064 0.000 1.404 17 F CB -0.002 39.026 39.000 0.046 0.000 1.114 17 F HN 0.079 nan 8.300 nan 0.000 0.584 18 L N -0.033 121.325 121.223 0.224 0.000 2.387 18 L HA 0.365 4.706 4.340 0.001 0.000 0.266 18 L C -1.909 175.011 176.870 0.084 0.000 1.059 18 L CA -2.194 52.727 54.840 0.135 0.000 0.801 18 L CB 0.192 42.322 42.059 0.117 0.000 1.223 18 L HN -0.266 nan 8.230 nan 0.000 0.456 19 P HA -0.041 nan 4.420 nan 0.000 0.267 19 P C -1.088 176.236 177.300 0.040 0.000 1.201 19 P CA -0.132 62.986 63.100 0.030 0.000 0.775 19 P CB 0.283 31.991 31.700 0.013 0.000 0.854 20 D N 1.845 122.269 120.400 0.040 0.000 2.472 20 D HA 0.002 4.642 4.640 0.001 0.000 0.248 20 D C 0.379 176.700 176.300 0.036 0.000 1.174 20 D CA 0.395 54.427 54.000 0.054 0.000 0.883 20 D CB 0.374 41.198 40.800 0.040 0.000 1.149 20 D HN 0.243 nan 8.370 nan 0.000 0.488 21 L N 2.546 123.798 121.223 0.049 0.000 2.490 21 L HA 0.016 4.356 4.340 0.001 0.000 0.274 21 L C 1.533 178.415 176.870 0.020 0.000 1.201 21 L CA -0.082 54.765 54.840 0.012 0.000 0.869 21 L CB -0.047 42.018 42.059 0.010 0.000 1.123 21 L HN 0.385 nan 8.230 nan 0.000 0.484 22 T N -2.085 112.466 114.554 -0.004 0.000 2.868 22 T HA 0.071 4.421 4.350 0.001 0.000 0.292 22 T C 0.786 175.493 174.700 0.012 0.000 1.028 22 T CA -0.870 61.231 62.100 0.002 0.000 1.059 22 T CB 1.112 69.974 68.868 -0.010 0.000 0.991 22 T HN 0.499 nan 8.240 nan 0.000 0.531 23 D N 0.136 120.547 120.400 0.019 0.000 2.203 23 D HA -0.132 4.509 4.640 0.001 0.000 0.199 23 D C 1.891 178.206 176.300 0.024 0.000 0.997 23 D CA 1.001 55.018 54.000 0.030 0.000 0.863 23 D CB -0.077 40.738 40.800 0.026 0.000 0.928 23 D HN 0.661 nan 8.370 nan 0.000 0.458 24 E N 0.497 120.702 120.200 0.008 0.000 2.051 24 E HA -0.163 4.187 4.350 0.001 0.000 0.192 24 E C 2.003 178.593 176.600 -0.017 0.000 0.991 24 E CA 0.912 57.311 56.400 -0.002 0.000 0.799 24 E CB 0.003 29.698 29.700 -0.010 0.000 0.748 24 E HN 0.445 nan 8.360 nan 0.000 0.449 25 Q N -0.080 119.698 119.800 -0.038 0.000 2.119 25 Q HA -0.076 4.264 4.340 0.001 0.000 0.201 25 Q C 2.409 178.361 176.000 -0.080 0.000 0.972 25 Q CA 1.074 56.824 55.803 -0.088 0.000 0.847 25 Q CB -0.034 28.629 28.738 -0.125 0.000 0.903 25 Q HN 0.315 nan 8.270 nan 0.000 0.433 26 I N 0.811 121.382 120.570 0.001 0.000 2.226 26 I HA -0.287 3.884 4.170 0.001 0.000 0.245 26 I C 2.555 178.731 176.117 0.099 0.000 1.100 26 I CA 0.933 62.292 61.300 0.098 0.000 1.374 26 I CB -0.332 37.771 38.000 0.171 0.000 1.057 26 I HN 0.137 nan 8.210 nan 0.000 0.413 27 K N 1.814 122.254 120.400 0.067 0.000 2.044 27 K HA -0.223 4.098 4.320 0.001 0.000 0.210 27 K C 1.976 178.610 176.600 0.057 0.000 1.049 27 K CA 1.750 58.077 56.287 0.067 0.000 0.927 27 K CB -0.142 32.385 32.500 0.046 0.000 0.713 27 K HN 0.309 nan 8.250 nan 0.000 0.443 28 K N 0.130 120.540 120.400 0.017 0.000 2.147 28 K HA -0.124 4.196 4.320 0.001 0.000 0.205 28 K C 2.175 178.793 176.600 0.030 0.000 1.049 28 K CA 0.988 57.279 56.287 0.007 0.000 0.936 28 K CB 0.030 32.504 32.500 -0.044 0.000 0.722 28 K HN 0.197 nan 8.250 nan 0.000 0.446 29 Q N 0.612 120.414 119.800 0.002 0.000 2.123 29 Q HA -0.034 4.307 4.340 0.001 0.000 0.199 29 Q C 2.152 178.289 176.000 0.228 0.000 0.966 29 Q CA 1.067 56.898 55.803 0.047 0.000 0.845 29 Q CB -0.134 28.512 28.738 -0.152 0.000 0.907 29 Q HN 0.402 nan 8.270 nan 0.000 0.439 30 I N 1.206 121.901 120.570 0.209 0.000 2.315 30 I HA -0.250 3.920 4.170 0.001 0.000 0.248 30 I C 1.571 177.778 176.117 0.150 0.000 1.117 30 I CA 0.979 62.398 61.300 0.198 0.000 1.404 30 I CB -0.270 37.827 38.000 0.162 0.000 1.071 30 I HN 0.071 nan 8.210 nan 0.000 0.419 31 D N 0.297 120.773 120.400 0.127 0.000 2.149 31 D HA -0.251 4.390 4.640 0.001 0.000 0.198 31 D C 1.907 178.281 176.300 0.122 0.000 0.990 31 D CA 1.444 55.505 54.000 0.102 0.000 0.839 31 D CB -0.381 40.470 40.800 0.084 0.000 0.948 31 D HN 0.384 nan 8.370 nan 0.000 0.460 32 Y N 1.152 121.478 120.300 0.042 0.000 2.145 32 Y HA -0.185 4.366 4.550 0.001 0.000 0.286 32 Y C 2.408 178.345 175.900 0.062 0.000 1.145 32 Y CA 1.521 59.647 58.100 0.044 0.000 1.148 32 Y CB -0.367 38.118 38.460 0.041 0.000 0.981 32 Y HN -0.141 nan 8.280 nan 0.000 0.507 33 M N -0.486 119.140 119.600 0.044 0.000 2.159 33 M HA -0.223 4.258 4.480 0.001 0.000 0.263 33 M C 2.161 178.427 176.300 -0.057 0.000 1.063 33 M CA 1.876 57.154 55.300 -0.036 0.000 1.110 33 M CB -0.438 32.236 32.600 0.124 0.000 1.374 33 M HN 0.323 nan 8.290 nan 0.000 0.411 34 I N -0.056 120.512 120.570 -0.002 0.000 2.252 34 I HA -0.254 3.916 4.170 0.001 0.000 0.245 34 I C 2.510 178.609 176.117 -0.029 0.000 1.102 34 I CA 1.481 62.783 61.300 0.003 0.000 1.385 34 I CB -0.375 37.645 38.000 0.032 0.000 1.064 34 I HN 0.337 nan 8.210 nan 0.000 0.414 35 S N 0.265 115.931 115.700 -0.057 0.000 2.447 35 S HA -0.110 4.360 4.470 0.001 0.000 0.233 35 S C 1.694 176.229 174.600 -0.107 0.000 1.006 35 S CA 0.727 58.888 58.200 -0.064 0.000 0.957 35 S CB -0.302 62.870 63.200 -0.046 0.000 0.773 35 S HN 0.415 nan 8.310 nan 0.000 0.507 36 K N 0.691 120.978 120.400 -0.188 0.000 2.437 36 K HA 0.219 4.540 4.320 0.001 0.000 0.198 36 K C -0.484 176.064 176.600 -0.088 0.000 1.024 36 K CA -0.178 56.002 56.287 -0.177 0.000 1.148 36 K CB 0.087 32.391 32.500 -0.326 0.000 0.860 36 K HN 0.108 nan 8.250 nan 0.000 0.515 37 K N 0.961 121.335 120.400 -0.045 0.000 3.077 37 K HA -0.174 4.147 4.320 0.001 0.000 0.264 37 K C -0.602 176.020 176.600 0.038 0.000 1.008 37 K CA 0.478 56.770 56.287 0.008 0.000 0.740 37 K CB -1.701 30.810 32.500 0.018 0.000 1.273 37 K HN 0.218 nan 8.250 nan 0.000 0.477 38 L N 0.023 121.259 121.223 0.022 0.000 2.375 38 L HA 0.532 4.873 4.340 0.001 0.000 0.271 38 L C 0.915 177.831 176.870 0.077 0.000 1.107 38 L CA -0.839 54.037 54.840 0.060 0.000 0.806 38 L CB 1.153 43.233 42.059 0.035 0.000 1.146 38 L HN 0.242 nan 8.230 nan 0.000 0.447 39 A N 3.897 126.784 122.820 0.111 0.000 2.366 39 A HA 0.606 4.926 4.320 0.001 0.000 0.272 39 A C -0.337 177.197 177.584 -0.084 0.000 1.135 39 A CA -0.279 51.722 52.037 -0.060 0.000 0.804 39 A CB -0.005 18.904 19.000 -0.152 0.000 1.064 39 A HN 0.621 nan 8.150 nan 0.000 0.499 40 I N 2.305 122.789 120.570 -0.143 0.000 2.378 40 I HA 0.539 4.709 4.170 0.001 0.000 0.291 40 I C 0.736 176.788 176.117 -0.110 0.000 0.992 40 I CA -0.262 60.997 61.300 -0.069 0.000 1.154 40 I CB 2.068 40.062 38.000 -0.010 0.000 1.315 40 I HN 0.704 nan 8.210 nan 0.000 0.448 41 G N 6.511 115.267 108.800 -0.074 0.000 2.481 41 G HA2 0.807 4.768 3.960 0.001 0.000 0.315 41 G HA3 0.807 4.768 3.960 0.001 0.000 0.315 41 G C -1.065 173.826 174.900 -0.015 0.000 1.231 41 G CA -0.512 44.555 45.100 -0.055 0.000 0.968 41 G HN 0.468 nan 8.290 nan 0.000 0.482 42 I N 0.938 121.547 120.570 0.065 0.000 2.436 42 I HA 0.392 4.562 4.170 0.001 0.000 0.289 42 I C -0.405 175.831 176.117 0.199 0.000 1.010 42 I CA -0.464 60.895 61.300 0.099 0.000 1.098 42 I CB 2.176 40.267 38.000 0.151 0.000 1.266 42 I HN 0.423 nan 8.210 nan 0.000 0.434 43 E N 5.495 125.805 120.200 0.183 0.000 2.369 43 E HA 0.599 4.949 4.350 0.001 0.000 0.270 43 E C -1.772 175.144 176.600 0.527 0.000 0.909 43 E CA -0.842 55.727 56.400 0.282 0.000 0.775 43 E CB 3.079 32.868 29.700 0.149 0.000 1.270 43 E HN 0.492 nan 8.360 nan 0.000 0.445 44 Y N -1.889 118.694 120.300 0.471 0.000 2.571 44 Y HA 0.781 5.332 4.550 0.002 0.000 0.341 44 Y C -0.908 175.150 175.900 0.263 0.000 1.076 44 Y CA -0.841 57.507 58.100 0.413 0.000 1.029 44 Y CB 1.639 40.170 38.460 0.117 0.000 1.308 44 Y HN 0.490 nan 8.280 nan 0.000 0.461 45 T N -0.674 113.982 114.554 0.170 0.000 2.786 45 T HA 0.321 4.672 4.350 0.001 0.000 0.316 45 T C -1.104 173.643 174.700 0.077 0.000 1.503 45 T CA -0.951 61.144 62.100 -0.009 0.000 1.019 45 T CB 1.348 69.822 68.868 -0.658 0.000 1.415 45 T HN 0.907 nan 8.240 nan 0.000 0.496 46 N N -0.878 117.813 118.700 -0.015 0.000 2.351 46 N HA 0.282 5.023 4.740 0.001 0.000 0.254 46 N C -1.064 174.441 175.510 -0.009 0.000 1.241 46 N CA -0.411 52.627 53.050 -0.020 0.000 0.883 46 N CB 0.539 38.855 38.487 -0.285 0.000 1.202 46 N HN 0.708 nan 8.380 nan 0.000 0.512 47 D N 0.902 121.215 120.400 -0.144 0.000 2.378 47 D HA 0.193 4.834 4.640 0.001 0.000 0.265 47 D C -0.367 175.797 176.300 -0.225 0.000 1.229 47 D CA -0.677 53.222 54.000 -0.167 0.000 0.914 47 D CB 0.362 41.070 40.800 -0.155 0.000 1.140 47 D HN 0.197 nan 8.370 nan 0.000 0.516 48 I N 0.851 121.298 120.570 -0.205 0.000 3.525 48 I HA 0.227 4.398 4.170 0.001 0.000 0.311 48 I C 0.698 176.894 176.117 0.132 0.000 1.329 48 I CA -0.652 60.530 61.300 -0.197 0.000 1.382 48 I CB -0.905 36.824 38.000 -0.452 0.000 1.328 48 I HN 0.338 nan 8.210 nan 0.000 0.493 49 H N 4.470 123.573 119.070 0.056 0.000 2.764 49 H HA 0.152 4.709 4.556 0.001 0.000 0.341 49 H C -1.441 173.915 175.328 0.046 0.000 1.072 49 H CA -1.336 54.793 56.048 0.136 0.000 1.444 49 H CB 1.637 31.406 29.762 0.013 0.000 1.458 49 H HN 0.097 nan 8.280 nan 0.000 0.572 50 P HA -0.169 nan 4.420 nan 0.000 0.216 50 P C 0.510 177.808 177.300 -0.003 0.000 1.150 50 P CA 1.274 64.291 63.100 -0.138 0.000 0.843 50 P CB 0.375 31.896 31.700 -0.297 0.000 0.787 65 A N 1.512 124.279 122.820 -0.089 0.000 2.015 65 A HA 0.050 4.371 4.320 0.001 0.000 0.219 65 A C -0.155 177.133 177.584 -0.493 0.000 1.163 65 A CA 1.246 53.055 52.037 -0.380 0.000 0.646 65 A CB -0.257 18.320 19.000 -0.706 0.000 0.806 65 A HN 0.486 nan 8.150 nan 0.000 0.448 66 Y N -1.288 119.132 120.300 0.201 0.000 2.555 66 Y HA 0.415 4.965 4.550 0.001 0.000 0.326 66 Y C -0.587 175.474 175.900 0.268 0.000 0.984 66 Y CA -1.750 56.458 58.100 0.180 0.000 1.298 66 Y CB 0.097 38.610 38.460 0.088 0.000 1.094 66 Y HN 0.268 nan 8.280 nan 0.000 0.500 67 W N 1.952 123.291 121.300 0.066 0.000 2.129 67 W HA 0.332 4.992 4.660 0.001 0.000 0.349 67 W C 0.397 176.869 176.519 -0.077 0.000 1.279 67 W CA -0.985 56.358 57.345 -0.003 0.000 1.306 67 W CB 0.582 30.038 29.460 -0.006 0.000 1.140 67 W HN 0.305 nan 8.180 nan 0.000 0.613 68 E N 1.621 121.774 120.200 -0.078 0.000 2.360 68 E HA 0.175 4.526 4.350 0.001 0.000 0.269 68 E C -0.133 176.318 176.600 -0.248 0.000 1.022 68 E CA -0.260 55.951 56.400 -0.316 0.000 0.887 68 E CB 0.381 29.599 29.700 -0.804 0.000 0.990 68 E HN 0.241 nan 8.360 nan 0.000 0.426 69 I N 1.623 122.165 120.570 -0.047 0.000 2.428 69 I HA 0.134 4.304 4.170 0.001 0.000 0.289 69 I C 0.514 176.770 176.117 0.232 0.000 1.019 69 I CA -0.562 60.790 61.300 0.086 0.000 1.351 69 I CB 0.836 38.867 38.000 0.052 0.000 1.412 69 I HN 0.332 nan 8.210 nan 0.000 0.513 70 W N 8.233 129.634 121.300 0.168 0.000 2.360 70 W HA 0.421 5.082 4.660 0.001 0.000 0.344 70 W C 0.525 177.092 176.519 0.080 0.000 1.025 70 W CA 0.404 57.870 57.345 0.200 0.000 1.480 70 W CB 0.319 29.888 29.460 0.181 0.000 1.350 70 W HN 0.904 nan 8.180 nan 0.000 0.382 71 G N 3.533 112.192 108.800 -0.235 0.000 2.509 71 G HA2 -0.324 3.637 3.960 0.001 0.000 0.259 71 G HA3 -0.324 3.637 3.960 0.001 0.000 0.259 71 G C -1.640 173.213 174.900 -0.078 0.000 1.169 71 G CA 0.008 44.967 45.100 -0.235 0.000 0.953 71 G HN 0.561 nan 8.290 nan 0.000 0.563 72 L N 2.844 124.034 121.223 -0.055 0.000 2.362 72 L HA 0.658 4.999 4.340 0.001 0.000 0.271 72 L C -1.660 175.180 176.870 -0.049 0.000 1.002 72 L CA -1.672 53.157 54.840 -0.017 0.000 0.818 72 L CB 1.702 43.775 42.059 0.024 0.000 1.298 72 L HN 0.604 nan 8.230 nan 0.000 0.420 73 P HA 0.020 nan 4.420 nan 0.000 0.262 73 P C -0.926 176.098 177.300 -0.460 0.000 1.182 73 P CA -0.254 62.637 63.100 -0.347 0.000 0.761 73 P CB 0.329 31.693 31.700 -0.559 0.000 0.795 74 L N 3.956 125.000 121.223 -0.298 0.000 2.385 74 L HA 0.140 4.480 4.340 0.001 0.000 0.281 74 L C 1.477 178.188 176.870 -0.265 0.000 1.106 74 L CA 0.452 55.199 54.840 -0.156 0.000 0.856 74 L CB -0.650 41.387 42.059 -0.036 0.000 1.186 74 L HN 0.300 nan 8.230 nan 0.000 0.453 75 F N 0.172 120.141 119.950 0.031 0.000 2.148 75 F HA 0.050 4.578 4.527 0.001 0.000 0.285 75 F C 1.076 176.897 175.800 0.036 0.000 1.092 75 F CA 0.721 58.740 58.000 0.032 0.000 1.218 75 F CB 0.184 39.195 39.000 0.018 0.000 1.059 75 F HN 0.412 nan 8.300 nan 0.000 0.490 76 D N 1.347 121.881 120.400 0.223 0.000 2.467 76 D HA 0.289 4.930 4.640 0.001 0.000 0.220 76 D C -0.890 175.466 176.300 0.092 0.000 1.103 76 D CA 0.200 54.280 54.000 0.134 0.000 0.886 76 D CB 1.735 42.598 40.800 0.105 0.000 1.025 76 D HN -0.171 nan 8.370 nan 0.000 0.514 77 V N 2.188 122.146 119.914 0.074 0.000 2.394 77 V HA 0.192 4.313 4.120 0.001 0.000 0.282 77 V C 1.148 177.272 176.094 0.050 0.000 1.031 77 V CA -0.311 62.024 62.300 0.058 0.000 0.881 77 V CB 1.689 33.544 31.823 0.053 0.000 0.982 77 V HN 0.488 nan 8.190 nan 0.000 0.451 78 T N 1.550 116.130 114.554 0.044 0.000 3.038 78 T HA 0.080 4.431 4.350 0.001 0.000 0.244 78 T C 0.321 175.043 174.700 0.037 0.000 1.016 78 T CA 0.215 62.337 62.100 0.037 0.000 1.098 78 T CB 0.131 69.017 68.868 0.031 0.000 0.954 78 T HN 0.689 nan 8.240 nan 0.000 0.469 79 D N 2.438 122.862 120.400 0.039 0.000 2.349 79 D HA 0.280 4.921 4.640 0.001 0.000 0.232 79 D C -1.504 174.827 176.300 0.052 0.000 1.071 79 D CA -2.597 51.427 54.000 0.039 0.000 0.832 79 D CB 1.777 42.595 40.800 0.030 0.000 1.086 79 D HN -0.078 nan 8.370 nan 0.000 0.504 80 P HA -0.211 nan 4.420 nan 0.000 0.217 80 P C 1.057 178.406 177.300 0.081 0.000 1.148 80 P CA 0.912 64.055 63.100 0.072 0.000 0.828 80 P CB 0.175 31.917 31.700 0.069 0.000 0.783 81 A N 0.519 123.382 122.820 0.072 0.000 2.024 81 A HA -0.062 4.259 4.320 0.001 0.000 0.220 81 A C 2.493 180.149 177.584 0.119 0.000 1.164 81 A CA 1.968 54.056 52.037 0.085 0.000 0.643 81 A CB -1.364 17.670 19.000 0.057 0.000 0.806 81 A HN 0.262 nan 8.150 nan 0.000 0.451 82 A N -0.520 122.360 122.820 0.100 0.000 1.902 82 A HA 0.007 4.327 4.320 0.001 0.000 0.217 82 A C 2.208 179.905 177.584 0.188 0.000 1.181 82 A CA 1.813 53.927 52.037 0.129 0.000 0.623 82 A CB -0.809 18.242 19.000 0.086 0.000 0.818 82 A HN 0.401 nan 8.150 nan 0.000 0.443 83 V N 0.033 120.030 119.914 0.138 0.000 2.379 83 V HA -0.170 3.950 4.120 0.001 0.000 0.245 83 V C 2.477 178.647 176.094 0.126 0.000 1.044 83 V CA 1.326 63.701 62.300 0.126 0.000 1.036 83 V CB -0.736 31.146 31.823 0.099 0.000 0.664 83 V HN 0.457 nan 8.190 nan 0.000 0.453 84 L N -0.678 120.622 121.223 0.128 0.000 2.042 84 L HA -0.201 4.140 4.340 0.001 0.000 0.210 84 L C 2.351 179.291 176.870 0.116 0.000 1.076 84 L CA 2.204 57.108 54.840 0.108 0.000 0.749 84 L CB -1.342 40.782 42.059 0.108 0.000 0.893 84 L HN 0.408 nan 8.230 nan 0.000 0.432 85 F N 1.207 121.180 119.950 0.038 0.000 2.095 85 F HA -0.227 4.301 4.527 0.001 0.000 0.298 85 F C 2.527 178.361 175.800 0.056 0.000 1.104 85 F CA 1.649 59.674 58.000 0.042 0.000 1.232 85 F CB -0.058 38.972 39.000 0.049 0.000 0.987 85 F HN 0.120 nan 8.300 nan 0.000 0.475 86 E N 0.477 120.725 120.200 0.080 0.000 2.150 86 E HA -0.148 4.202 4.350 0.001 0.000 0.193 86 E C 2.471 179.006 176.600 -0.109 0.000 0.985 86 E CA 1.294 57.724 56.400 0.050 0.000 0.814 86 E CB -0.465 29.380 29.700 0.241 0.000 0.752 86 E HN 0.512 nan 8.360 nan 0.000 0.466 87 I N 1.139 121.650 120.570 -0.098 0.000 2.179 87 I HA -0.297 3.873 4.170 0.001 0.000 0.242 87 I C 1.872 177.839 176.117 -0.250 0.000 1.088 87 I CA 1.191 62.391 61.300 -0.166 0.000 1.357 87 I CB -0.317 37.643 38.000 -0.067 0.000 1.051 87 I HN 0.089 nan 8.210 nan 0.000 0.409 88 N N 0.529 119.102 118.700 -0.212 0.000 2.244 88 N HA -0.112 4.629 4.740 0.001 0.000 0.183 88 N C 1.930 177.241 175.510 -0.332 0.000 1.016 88 N CA 1.030 53.942 53.050 -0.230 0.000 0.866 88 N CB -0.129 38.261 38.487 -0.161 0.000 0.980 88 N HN 0.327 nan 8.380 nan 0.000 0.430 89 A N 0.249 122.807 122.820 -0.436 0.000 1.902 89 A HA -0.179 4.142 4.320 0.001 0.000 0.217 89 A C 2.466 179.720 177.584 -0.550 0.000 1.181 89 A CA 1.058 52.858 52.037 -0.395 0.000 0.623 89 A CB -1.162 17.667 19.000 -0.284 0.000 0.818 89 A HN 0.533 nan 8.150 nan 0.000 0.443 90 C N -0.454 118.277 119.300 -0.949 0.000 2.432 90 C HA -0.068 4.393 4.460 0.001 0.000 0.277 90 C C 2.883 177.363 174.990 -0.849 0.000 1.249 90 C CA 1.268 59.344 59.018 -1.570 0.000 1.725 90 C CB -1.322 25.494 27.740 -1.541 0.000 2.028 90 C HN 0.649 nan 8.230 nan 0.000 0.477 91 R N 0.310 120.497 120.500 -0.522 0.000 2.105 91 R HA -0.130 4.211 4.340 0.001 0.000 0.239 91 R C 2.492 178.628 176.300 -0.273 0.000 1.135 91 R CA 1.330 57.234 56.100 -0.327 0.000 0.967 91 R CB -0.332 29.835 30.300 -0.221 0.000 0.861 91 R HN 0.477 nan 8.270 nan 0.000 0.442 92 K N 0.545 120.780 120.400 -0.276 0.000 2.057 92 K HA -0.039 4.281 4.320 0.001 0.000 0.206 92 K C 1.823 178.310 176.600 -0.188 0.000 1.050 92 K CA 1.526 57.699 56.287 -0.189 0.000 0.935 92 K CB -0.008 32.394 32.500 -0.163 0.000 0.715 92 K HN 0.168 nan 8.250 nan 0.000 0.439 93 A N 0.778 123.433 122.820 -0.274 0.000 2.072 93 A HA 0.024 4.345 4.320 0.001 0.000 0.216 93 A C 0.878 178.283 177.584 -0.297 0.000 1.156 93 A CA 0.573 52.477 52.037 -0.222 0.000 0.701 93 A CB 0.168 19.083 19.000 -0.142 0.000 0.816 93 A HN 0.090 nan 8.150 nan 0.000 0.458 94 R N 0.017 120.261 120.500 -0.427 0.000 2.738 94 R HA 0.315 4.656 4.340 0.001 0.000 0.280 94 R C 0.298 176.530 176.300 -0.113 0.000 1.456 94 R CA 0.194 56.030 56.100 -0.439 0.000 1.612 94 R CB -0.266 29.420 30.300 -1.024 0.000 1.286 94 R HN 0.345 nan 8.270 nan 0.000 0.660 95 S N 1.376 117.056 115.700 -0.033 0.000 2.399 95 S HA -0.127 4.344 4.470 0.001 0.000 0.231 95 S C 1.170 175.771 174.600 0.002 0.000 1.022 95 S CA 1.180 59.361 58.200 -0.032 0.000 0.983 95 S CB -0.055 63.124 63.200 -0.034 0.000 0.803 95 S HN 0.535 nan 8.310 nan 0.000 0.480 96 N N 0.380 119.143 118.700 0.103 0.000 2.839 96 N HA 0.305 5.046 4.740 0.001 0.000 0.314 96 N C -1.038 174.392 175.510 -0.134 0.000 1.449 96 N CA -0.242 52.790 53.050 -0.030 0.000 1.050 96 N CB -0.352 38.143 38.487 0.013 0.000 1.364 96 N HN 0.155 nan 8.380 nan 0.000 0.512 97 F N -0.249 119.568 119.950 -0.222 0.000 2.620 97 F HA 0.432 4.960 4.527 0.001 0.000 0.320 97 F C -0.365 175.271 175.800 -0.273 0.000 1.069 97 F CA -1.134 56.770 58.000 -0.161 0.000 0.953 97 F CB 1.148 40.142 39.000 -0.010 0.000 1.322 97 F HN -0.131 nan 8.300 nan 0.000 0.479 98 Y N 2.404 122.724 120.300 0.034 0.000 2.316 98 Y HA 0.569 5.120 4.550 0.002 0.000 0.331 98 Y C -0.057 176.014 175.900 0.285 0.000 1.083 98 Y CA -0.095 58.038 58.100 0.055 0.000 1.206 98 Y CB 0.749 39.156 38.460 -0.088 0.000 1.195 98 Y HN 0.187 nan 8.280 nan 0.000 0.497 99 I N 4.847 125.656 120.570 0.399 0.000 2.545 99 I HA 0.449 4.619 4.170 0.001 0.000 0.292 99 I C -0.928 175.360 176.117 0.284 0.000 1.040 99 I CA -1.048 60.463 61.300 0.352 0.000 1.068 99 I CB 2.138 40.191 38.000 0.089 0.000 1.251 99 I HN 0.510 nan 8.210 nan 0.000 0.424 100 K N 4.478 124.980 120.400 0.170 0.000 2.477 100 K HA 0.810 5.130 4.320 0.001 0.000 0.255 100 K C -1.807 174.656 176.600 -0.227 0.000 0.952 100 K CA -0.822 55.405 56.287 -0.100 0.000 0.826 100 K CB 2.603 34.923 32.500 -0.300 0.000 1.331 100 K HN 0.292 nan 8.250 nan 0.000 0.437 101 V N 1.969 121.592 119.914 -0.485 0.000 2.459 101 V HA 0.406 4.527 4.120 0.001 0.000 0.295 101 V C -0.729 175.123 176.094 -0.403 0.000 1.029 101 V CA -0.803 61.211 62.300 -0.477 0.000 0.874 101 V CB 1.649 33.037 31.823 -0.724 0.000 0.985 101 V HN 0.603 nan 8.190 nan 0.000 0.438 102 V N 3.073 122.873 119.914 -0.189 0.000 2.604 102 V HA 0.827 4.947 4.120 0.001 0.000 0.305 102 V C 0.443 176.540 176.094 0.005 0.000 1.043 102 V CA -0.338 61.910 62.300 -0.086 0.000 0.888 102 V CB 2.136 33.911 31.823 -0.081 0.000 0.995 102 V HN 0.978 nan 8.190 nan 0.000 0.429 103 G N 2.911 111.754 108.800 0.072 0.000 2.557 103 G HA2 0.627 4.588 3.960 0.001 0.000 0.310 103 G HA3 0.627 4.588 3.960 0.001 0.000 0.310 103 G C -1.529 173.453 174.900 0.137 0.000 1.328 103 G CA -0.346 44.818 45.100 0.107 0.000 0.945 103 G HN 0.455 nan 8.290 nan 0.000 0.494 104 F N 2.625 122.571 119.950 -0.008 0.000 2.450 104 F HA 0.720 5.247 4.527 0.001 0.000 0.332 104 F C 0.189 176.005 175.800 0.027 0.000 1.093 104 F CA -0.807 57.199 58.000 0.010 0.000 1.003 104 F CB 2.511 41.518 39.000 0.011 0.000 1.151 104 F HN 0.398 nan 8.300 nan 0.000 0.474 105 S N 3.140 118.595 115.700 -0.409 0.000 2.498 105 S HA 0.403 4.873 4.470 0.001 0.000 0.317 105 S C -0.819 173.607 174.600 -0.290 0.000 1.090 105 S CA -0.665 57.411 58.200 -0.206 0.000 1.089 105 S CB 0.682 63.772 63.200 -0.184 0.000 0.997 105 S HN 0.613 nan 8.310 nan 0.000 0.470 106 S N 4.437 120.172 115.700 0.057 0.000 3.919 106 S HA 0.222 4.693 4.470 0.001 0.000 0.245 106 S C 1.761 176.387 174.600 0.043 0.000 1.344 106 S CA -0.122 58.168 58.200 0.150 0.000 0.896 106 S CB -0.165 63.184 63.200 0.248 0.000 1.557 106 S HN 1.074 nan 8.310 nan 0.000 0.468 107 G N 2.354 111.142 108.800 -0.021 0.000 5.415 107 G HA2 -0.349 3.612 3.960 0.001 0.000 0.225 107 G HA3 -0.349 3.612 3.960 0.001 0.000 0.225 107 G C 0.820 175.695 174.900 -0.041 0.000 1.015 107 G CA 1.802 46.887 45.100 -0.025 0.000 0.544 107 G HN 0.618 nan 8.290 nan 0.000 0.911 108 I N -1.095 119.436 120.570 -0.065 0.000 3.325 108 I HA 0.213 4.384 4.170 0.001 0.000 0.237 108 I C 1.289 177.317 176.117 -0.149 0.000 1.068 108 I CA 0.455 61.689 61.300 -0.110 0.000 1.511 108 I CB -0.498 37.418 38.000 -0.140 0.000 1.409 108 I HN 0.196 nan 8.210 nan 0.000 0.464 109 E N 1.153 121.228 120.200 -0.207 0.000 2.199 109 E HA -0.205 4.146 4.350 0.001 0.000 0.208 109 E C -0.191 176.169 176.600 -0.399 0.000 1.310 109 E CA 0.492 56.749 56.400 -0.239 0.000 0.709 109 E CB -1.030 28.679 29.700 0.016 0.000 1.127 109 E HN 0.347 nan 8.360 nan 0.000 0.354 110 S N -1.448 113.761 115.700 -0.819 0.000 2.727 110 S HA 0.414 4.885 4.470 0.001 0.000 0.278 110 S C -0.649 173.582 174.600 -0.616 0.000 1.186 110 S CA -0.505 57.376 58.200 -0.532 0.000 0.836 110 S CB 1.922 65.010 63.200 -0.186 0.000 1.186 110 S HN 0.076 nan 8.310 nan 0.000 0.499 111 T N 2.464 116.929 114.554 -0.149 0.000 2.851 111 T HA 0.364 4.715 4.350 0.001 0.000 0.298 111 T C 1.102 175.758 174.700 -0.073 0.000 0.977 111 T CA 0.106 62.186 62.100 -0.033 0.000 1.126 111 T CB 0.006 68.897 68.868 0.038 0.000 0.916 111 T HN 0.575 nan 8.240 nan 0.000 0.529 112 I N 0.884 121.430 120.570 -0.041 0.000 4.154 112 I HA 0.595 4.766 4.170 0.001 0.000 0.334 112 I C 0.118 176.265 176.117 0.050 0.000 1.371 112 I CA -0.124 61.170 61.300 -0.012 0.000 1.110 112 I CB 0.464 38.458 38.000 -0.010 0.000 1.085 112 I HN 0.427 nan 8.210 nan 0.000 0.398 113 I N 0.177 120.792 120.570 0.076 0.000 2.787 113 I HA 0.536 4.707 4.170 0.001 0.000 0.294 113 I C -1.653 174.529 176.117 0.108 0.000 1.365 113 I CA -0.347 61.026 61.300 0.123 0.000 1.029 113 I CB 2.324 40.491 38.000 0.279 0.000 1.313 113 I HN 0.000 nan 8.210 nan 0.000 0.431 114 S N 6.841 122.595 115.700 0.089 0.000 2.689 114 S HA 0.727 5.198 4.470 0.001 0.000 0.274 114 S C -1.468 173.174 174.600 0.070 0.000 1.176 114 S CA -0.459 57.731 58.200 -0.015 0.000 1.014 114 S CB 0.729 63.857 63.200 -0.120 0.000 1.071 114 S HN 0.516 nan 8.310 nan 0.000 0.478 115 F N 3.136 123.064 119.950 -0.036 0.000 2.601 115 F HA 0.717 5.245 4.527 0.001 0.000 0.309 115 F C -0.948 174.898 175.800 0.076 0.000 1.089 115 F CA -1.444 56.573 58.000 0.028 0.000 0.940 115 F CB 0.647 39.749 39.000 0.169 0.000 1.273 115 F HN 0.212 nan 8.300 nan 0.000 0.450 116 I N 3.594 124.316 120.570 0.253 0.000 2.471 116 I HA 0.149 4.319 4.170 0.001 0.000 0.286 116 I C 1.014 177.272 176.117 0.235 0.000 1.079 116 I CA -0.385 61.044 61.300 0.215 0.000 1.398 116 I CB 1.287 39.456 38.000 0.283 0.000 1.403 116 I HN 0.838 nan 8.210 nan 0.000 0.530 117 V N 2.373 122.366 119.914 0.130 0.000 3.528 117 V HA 0.409 4.530 4.120 0.001 0.000 0.294 117 V C 0.426 176.554 176.094 0.057 0.000 1.404 117 V CA -0.139 62.229 62.300 0.113 0.000 1.065 117 V CB -0.034 31.816 31.823 0.045 0.000 0.904 117 V HN 0.866 nan 8.190 nan 0.000 0.435 118 N N 1.066 119.798 118.700 0.053 0.000 2.516 118 N HA 0.440 5.180 4.740 0.001 0.000 0.268 118 N C -1.674 173.771 175.510 -0.110 0.000 1.096 118 N CA -0.436 52.595 53.050 -0.031 0.000 0.954 118 N CB 2.739 41.188 38.487 -0.063 0.000 1.676 118 N HN 0.332 nan 8.380 nan 0.000 0.490 119 R N 1.941 122.299 120.500 -0.238 0.000 2.686 119 R HA 0.521 4.862 4.340 0.001 0.000 0.283 119 R C -2.320 173.675 176.300 -0.508 0.000 0.978 119 R CA -1.428 54.344 56.100 -0.546 0.000 0.897 119 R CB 2.319 32.438 30.300 -0.301 0.000 1.192 119 R HN 0.433 nan 8.270 nan 0.000 0.457 120 P HA 0.004 nan 4.420 nan 0.000 0.270 120 P C -0.305 176.840 177.300 -0.258 0.000 1.223 120 P CA -0.142 62.669 63.100 -0.482 0.000 0.785 120 P CB 0.907 32.142 31.700 -0.775 0.000 0.923 121 K N -0.469 119.867 120.400 -0.107 0.000 2.211 121 K HA -0.130 4.191 4.320 0.001 0.000 0.204 121 K C 1.105 177.751 176.600 0.077 0.000 1.047 121 K CA 1.240 57.518 56.287 -0.016 0.000 0.935 121 K CB -0.151 32.357 32.500 0.013 0.000 0.728 121 K HN 0.596 nan 8.250 nan 0.000 0.452 122 H N -0.068 118.998 119.070 -0.008 0.000 2.966 122 H HA 0.153 4.710 4.556 0.002 0.000 0.347 122 H C -1.784 173.615 175.328 0.120 0.000 1.048 122 H CA -0.536 55.536 56.048 0.040 0.000 1.295 122 H CB 1.953 31.741 29.762 0.043 0.000 1.744 122 H HN -0.138 nan 8.280 nan 0.000 0.513 123 E N 6.113 126.094 120.200 -0.366 0.000 2.081 123 E HA 0.308 4.658 4.350 0.001 0.000 0.276 123 E C -2.047 174.329 176.600 -0.374 0.000 0.950 123 E CA -2.408 53.889 56.400 -0.170 0.000 0.776 123 E CB 1.714 31.418 29.700 0.006 0.000 1.094 123 E HN 0.442 nan 8.360 nan 0.000 0.402 124 P HA 0.047 nan 4.420 nan 0.000 0.215 124 P C 0.075 177.407 177.300 0.053 0.000 1.153 124 P CA 1.465 64.527 63.100 -0.064 0.000 0.853 124 P CB 0.132 31.856 31.700 0.039 0.000 0.788 125 G N -2.400 106.402 108.800 0.004 0.000 2.384 125 G HA2 -0.022 3.939 3.960 0.001 0.000 0.204 125 G HA3 -0.022 3.939 3.960 0.001 0.000 0.204 125 G C -1.303 173.484 174.900 -0.188 0.000 1.237 125 G CA -0.916 44.197 45.100 0.022 0.000 1.060 125 G HN 0.058 nan 8.290 nan 0.000 0.514 126 F N 0.638 120.644 119.950 0.094 0.000 2.577 126 F HA 0.677 5.205 4.527 0.001 0.000 0.318 126 F C 0.242 175.872 175.800 -0.282 0.000 1.065 126 F CA -0.901 56.998 58.000 -0.169 0.000 0.929 126 F CB 2.295 41.233 39.000 -0.105 0.000 1.237 126 F HN 0.583 nan 8.300 nan 0.000 0.468 127 N N 1.637 120.127 118.700 -0.350 0.000 2.473 127 N HA 0.490 5.231 4.740 0.001 0.000 0.291 127 N C -1.803 173.758 175.510 0.084 0.000 1.083 127 N CA -0.397 52.548 53.050 -0.175 0.000 0.951 127 N CB 1.462 39.810 38.487 -0.232 0.000 1.164 127 N HN 0.609 nan 8.380 nan 0.000 0.480 128 L N 3.667 124.971 121.223 0.136 0.000 2.319 128 L HA 0.536 4.877 4.340 0.001 0.000 0.281 128 L C -1.050 175.916 176.870 0.161 0.000 1.005 128 L CA -0.354 54.580 54.840 0.157 0.000 0.828 128 L CB 0.964 43.115 42.059 0.153 0.000 1.227 128 L HN 0.488 nan 8.230 nan 0.000 0.415 129 M N 5.209 124.906 119.600 0.161 0.000 2.238 129 M HA 0.470 4.950 4.480 0.001 0.000 0.350 129 M C -0.478 175.863 176.300 0.068 0.000 1.138 129 M CA -0.197 55.166 55.300 0.106 0.000 1.040 129 M CB 1.480 34.133 32.600 0.088 0.000 1.639 129 M HN 0.494 nan 8.290 nan 0.000 0.451 130 R N 2.072 122.566 120.500 -0.011 0.000 2.352 130 R HA 0.298 4.639 4.340 0.001 0.000 0.304 130 R C -0.499 175.713 176.300 -0.147 0.000 1.104 130 R CA -0.377 55.625 56.100 -0.164 0.000 0.991 130 R CB 1.678 31.917 30.300 -0.101 0.000 1.140 130 R HN 0.632 nan 8.270 nan 0.000 0.540 131 Q N 2.743 122.439 119.800 -0.173 0.000 2.274 131 Q HA 0.119 4.459 4.340 0.001 0.000 0.256 131 Q C -0.705 175.216 176.000 -0.131 0.000 0.927 131 Q CA -0.301 55.435 55.803 -0.112 0.000 0.939 131 Q CB 1.094 29.785 28.738 -0.079 0.000 1.201 131 Q HN 0.432 nan 8.270 nan 0.000 0.426 132 E N 3.424 123.571 120.200 -0.088 0.000 2.290 132 E HA 0.040 4.391 4.350 0.001 0.000 0.277 132 E C -0.903 175.661 176.600 -0.059 0.000 1.035 132 E CA 0.032 56.387 56.400 -0.076 0.000 0.873 132 E CB 1.141 30.811 29.700 -0.050 0.000 1.029 132 E HN 0.596 nan 8.360 nan 0.000 0.419 133 D N 1.741 122.107 120.400 -0.057 0.000 2.574 133 D HA 0.164 4.805 4.640 0.001 0.000 0.210 133 D C -0.704 175.580 176.300 -0.026 0.000 1.277 133 D CA -0.501 53.476 54.000 -0.039 0.000 1.121 133 D CB 0.774 41.550 40.800 -0.041 0.000 1.192 133 D HN 0.088 nan 8.370 nan 0.000 0.602 134 K N 0.464 120.854 120.400 -0.018 0.000 2.350 134 K HA 0.295 4.616 4.320 0.001 0.000 0.279 134 K C 0.485 177.079 176.600 -0.010 0.000 1.027 134 K CA 0.030 56.311 56.287 -0.011 0.000 0.969 134 K CB 0.984 33.481 32.500 -0.006 0.000 0.954 134 K HN 0.415 nan 8.250 nan 0.000 0.474 135 S N 1.812 117.508 115.700 -0.007 0.000 4.150 135 S HA -0.249 4.222 4.470 0.001 0.000 0.541 135 S C 0.883 175.479 174.600 -0.007 0.000 1.860 135 S CA 1.392 59.589 58.200 -0.005 0.000 4.226 135 S CB -0.587 62.613 63.200 -0.001 0.000 0.445 135 S HN 0.733 nan 8.310 nan 0.000 0.470 136 R N 1.730 122.228 120.500 -0.003 0.000 2.468 136 R HA 0.447 4.787 4.340 0.001 0.000 0.280 136 R C -0.117 176.180 176.300 -0.005 0.000 0.963 136 R CA 0.021 56.120 56.100 -0.002 0.000 1.083 136 R CB -0.142 30.163 30.300 0.008 0.000 1.200 136 R HN 0.402 nan 8.270 nan 0.000 0.541 137 S N 1.156 116.851 115.700 -0.009 0.000 2.549 137 S HA 0.391 4.862 4.470 0.001 0.000 0.279 137 S C 0.493 175.056 174.600 -0.061 0.000 1.321 137 S CA -0.101 58.092 58.200 -0.013 0.000 1.054 137 S CB 1.072 64.269 63.200 -0.004 0.000 0.899 137 S HN 0.089 nan 8.310 nan 0.000 0.497 138 I N 2.637 123.141 120.570 -0.110 0.000 2.646 138 I HA 0.404 4.575 4.170 0.001 0.000 0.299 138 I C -0.269 175.653 176.117 -0.325 0.000 1.036 138 I CA -0.924 60.199 61.300 -0.296 0.000 1.074 138 I CB 1.658 39.340 38.000 -0.529 0.000 1.258 138 I HN 0.255 nan 8.210 nan 0.000 0.430 139 K N 5.232 125.453 120.400 -0.299 0.000 2.235 139 K HA 0.466 4.787 4.320 0.001 0.000 0.266 139 K C -1.414 175.053 176.600 -0.221 0.000 0.980 139 K CA -0.569 55.629 56.287 -0.149 0.000 0.849 139 K CB 1.697 34.162 32.500 -0.059 0.000 1.098 139 K HN 0.343 nan 8.250 nan 0.000 0.445 140 Y N 0.128 120.440 120.300 0.021 0.000 2.387 140 Y HA 0.318 4.868 4.550 0.001 0.000 0.336 140 Y C 0.569 176.493 175.900 0.041 0.000 1.067 140 Y CA -0.493 57.623 58.100 0.027 0.000 1.114 140 Y CB 2.051 40.521 38.460 0.017 0.000 1.208 140 Y HN 0.325 nan 8.280 nan 0.000 0.458 141 T N 4.493 119.178 114.554 0.218 0.000 2.840 141 T HA 0.548 4.899 4.350 0.001 0.000 0.287 141 T C -0.566 174.257 174.700 0.205 0.000 0.991 141 T CA -0.541 61.668 62.100 0.181 0.000 0.964 141 T CB 0.543 69.488 68.868 0.127 0.000 0.954 141 T HN 0.372 nan 8.240 nan 0.000 0.438 142 I N 3.452 124.162 120.570 0.234 0.000 2.377 142 I HA 0.405 4.576 4.170 0.001 0.000 0.293 142 I C -0.113 176.232 176.117 0.381 0.000 0.987 142 I CA -0.720 60.702 61.300 0.204 0.000 1.185 142 I CB 1.082 39.058 38.000 -0.040 0.000 1.341 142 I HN 0.539 nan 8.210 nan 0.000 0.455 143 H N 4.947 124.139 119.070 0.203 0.000 2.877 143 H HA 0.302 4.859 4.556 0.001 0.000 0.347 143 H C -0.974 174.311 175.328 -0.071 0.000 1.042 143 H CA -0.643 55.447 56.048 0.070 0.000 1.276 143 H CB 2.088 31.745 29.762 -0.176 0.000 1.681 143 H HN 0.650 nan 8.280 nan 0.000 0.521 144 S N 3.955 119.458 115.700 -0.329 0.000 2.549 144 S HA 0.008 4.479 4.470 0.001 0.000 0.283 144 S C 1.037 175.403 174.600 -0.391 0.000 1.320 144 S CA -0.531 57.309 58.200 -0.601 0.000 1.058 144 S CB 0.576 63.367 63.200 -0.682 0.000 0.882 144 S HN 0.529 nan 8.310 nan 0.000 0.498 145 Y N 1.265 121.494 120.300 -0.119 0.000 2.165 145 Y HA -0.111 4.440 4.550 0.002 0.000 0.286 145 Y C 2.520 178.432 175.900 0.020 0.000 1.155 145 Y CA 1.564 59.738 58.100 0.122 0.000 1.164 145 Y CB -0.377 38.126 38.460 0.072 0.000 0.978 145 Y HN 0.641 nan 8.280 nan 0.000 0.513 146 E N -0.410 119.756 120.200 -0.057 0.000 2.204 146 E HA -0.119 4.232 4.350 0.001 0.000 0.195 146 E C 1.786 178.266 176.600 -0.200 0.000 0.990 146 E CA 1.132 57.384 56.400 -0.247 0.000 0.821 146 E CB -0.353 28.936 29.700 -0.685 0.000 0.750 146 E HN 0.305 nan 8.360 nan 0.000 0.477 147 S N 0.512 116.073 115.700 -0.231 0.000 2.786 147 S HA 0.002 4.472 4.470 0.001 0.000 0.223 147 S C 0.733 175.300 174.600 -0.056 0.000 0.956 147 S CA -0.057 58.021 58.200 -0.203 0.000 0.961 147 S CB -0.233 62.724 63.200 -0.405 0.000 0.784 147 S HN 0.262 nan 8.310 nan 0.000 0.519 148 Y N 1.659 122.022 120.300 0.106 0.000 2.462 148 Y HA 0.285 4.836 4.550 0.001 0.000 0.261 148 Y C 0.835 176.748 175.900 0.021 0.000 1.146 148 Y CA -0.188 57.961 58.100 0.081 0.000 1.283 148 Y CB 0.143 38.650 38.460 0.080 0.000 1.090 148 Y HN 0.083 nan 8.280 nan 0.000 0.526 149 K N 1.599 122.061 120.400 0.104 0.000 2.123 149 K HA 0.283 4.604 4.320 0.001 0.000 0.259 149 K C -2.593 174.009 176.600 0.004 0.000 0.960 149 K CA -2.109 54.197 56.287 0.033 0.000 0.872 149 K CB 0.570 33.054 32.500 -0.027 0.000 1.079 149 K HN -0.188 nan 8.250 nan 0.000 0.440 150 P HA -0.080 nan 4.420 nan 0.000 0.267 150 P C 0.216 177.507 177.300 -0.015 0.000 1.200 150 P CA 0.315 63.417 63.100 0.004 0.000 0.772 150 P CB 0.742 32.451 31.700 0.015 0.000 0.855 151 E N 1.549 121.748 120.200 -0.003 0.000 2.136 151 E HA -0.272 4.079 4.350 0.001 0.000 0.202 151 E C 1.307 177.911 176.600 0.008 0.000 1.019 151 E CA 1.935 58.335 56.400 0.000 0.000 0.819 151 E CB -0.096 29.634 29.700 0.052 0.000 0.739 151 E HN 0.570 nan 8.360 nan 0.000 0.458 152 D N -0.626 119.796 120.400 0.036 0.000 2.371 152 D HA -0.154 4.487 4.640 0.001 0.000 0.221 152 D C 0.735 177.045 176.300 0.017 0.000 0.986 152 D CA 0.736 54.766 54.000 0.051 0.000 0.899 152 D CB -0.049 40.785 40.800 0.057 0.000 0.902 152 D HN 0.312 nan 8.370 nan 0.000 0.530 153 E N -0.184 120.006 120.200 -0.017 0.000 2.603 153 E HA 0.168 4.519 4.350 0.001 0.000 0.211 153 E C -0.090 176.460 176.600 -0.084 0.000 0.995 153 E CA -0.348 56.033 56.400 -0.032 0.000 0.990 153 E CB 0.761 30.448 29.700 -0.022 0.000 1.036 153 E HN 0.137 nan 8.360 nan 0.000 0.475 154 R N 0.844 121.263 120.500 -0.134 0.000 2.349 154 R HA 0.352 4.693 4.340 0.001 0.000 0.299 154 R C -0.830 175.364 176.300 -0.176 0.000 1.027 154 R CA -0.490 55.442 56.100 -0.280 0.000 0.958 154 R CB 0.455 30.532 30.300 -0.371 0.000 1.047 154 R HN -0.039 nan 8.270 nan 0.000 0.468 155 Y N 0.000 120.239 120.300 -0.101 0.000 2.660 155 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 155 Y CA 0.000 58.045 58.100 -0.092 0.000 1.940 155 Y CB 0.000 38.364 38.460 -0.160 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758