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 1iwa_1_L DATA FIRST_RESID 8 DATA SEQUENCE MRITQGTFSF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.312 176.300 0.020 0.000 1.140 8 M CA 0.000 55.315 55.300 0.024 0.000 0.988 8 M CB 0.000 32.637 32.600 0.061 0.000 1.302 9 R N 1.070 121.583 120.500 0.021 0.000 2.439 9 R HA 0.698 5.039 4.340 0.003 0.000 0.310 9 R C -1.300 175.034 176.300 0.057 0.000 0.955 9 R CA -0.730 55.385 56.100 0.026 0.000 0.853 9 R CB 1.030 31.306 30.300 -0.041 0.000 1.171 9 R HN 0.786 nan 8.270 nan 0.000 0.449 10 I N 4.629 125.272 120.570 0.122 0.000 2.517 10 I HA 0.014 4.186 4.170 0.003 0.000 0.285 10 I C 1.174 177.358 176.117 0.111 0.000 1.106 10 I CA 0.494 61.869 61.300 0.124 0.000 1.402 10 I CB 1.128 39.166 38.000 0.063 0.000 1.399 10 I HN 0.706 nan 8.210 nan 0.000 0.535 11 T N 2.907 117.525 114.554 0.106 0.000 3.258 11 T HA 0.289 4.640 4.350 0.003 0.000 0.263 11 T C 0.504 175.288 174.700 0.140 0.000 0.983 11 T CA -0.563 61.623 62.100 0.144 0.000 0.907 11 T CB -0.071 68.934 68.868 0.229 0.000 1.096 11 T HN 0.522 nan 8.240 nan 0.000 0.556 12 Q N 0.993 120.854 119.800 0.102 0.000 2.396 12 Q HA 0.562 4.903 4.340 0.003 0.000 0.221 12 Q C 0.579 176.619 176.000 0.065 0.000 1.025 12 Q CA -0.003 55.835 55.803 0.059 0.000 0.946 12 Q CB 0.660 29.431 28.738 0.055 0.000 1.224 12 Q HN 0.703 nan 8.270 nan 0.000 0.539 13 G N -0.337 108.465 108.800 0.003 0.000 2.719 13 G HA2 -0.193 3.768 3.960 0.003 0.000 0.686 13 G HA3 -0.193 3.768 3.960 0.003 0.000 0.686 13 G C 0.235 175.106 174.900 -0.048 0.000 1.201 13 G CA -0.321 44.784 45.100 0.009 0.000 0.768 13 G HN 0.535 nan 8.290 nan 0.000 0.629 14 T N 0.719 115.158 114.554 -0.192 0.000 2.915 14 T HA 0.063 4.415 4.350 0.003 0.000 0.269 14 T C 1.203 175.510 174.700 -0.654 0.000 1.071 14 T CA 2.271 64.045 62.100 -0.544 0.000 1.132 14 T CB -0.183 68.105 68.868 -0.967 0.000 0.878 14 T HN 0.496 nan 8.240 nan 0.000 0.479 15 F N 0.028 120.041 119.950 0.105 0.000 2.814 15 F HA 0.416 4.945 4.527 0.003 0.000 0.326 15 F C 1.524 177.406 175.800 0.137 0.000 1.159 15 F CA -0.810 57.241 58.000 0.086 0.000 1.234 15 F CB -0.149 38.861 39.000 0.016 0.000 1.016 15 F HN -0.119 nan 8.300 nan 0.000 0.510 16 S N -0.301 115.567 115.700 0.280 0.000 2.603 16 S HA -0.041 4.430 4.470 0.003 0.000 0.229 16 S C 1.545 176.269 174.600 0.206 0.000 0.972 16 S CA 0.715 59.056 58.200 0.235 0.000 0.935 16 S CB -0.412 62.906 63.200 0.197 0.000 0.769 16 S HN 0.409 nan 8.310 nan 0.000 0.536 17 F N 0.954 120.966 119.950 0.103 0.000 2.754 17 F HA 0.337 4.865 4.527 0.003 0.000 0.297 17 F C 0.732 176.577 175.800 0.075 0.000 1.122 17 F CA 0.022 58.068 58.000 0.077 0.000 1.400 17 F CB 0.254 39.290 39.000 0.059 0.000 1.117 17 F HN 0.058 nan 8.300 nan 0.000 0.587 18 L N -0.127 121.241 121.223 0.242 0.000 2.416 18 L HA 0.372 4.713 4.340 0.003 0.000 0.263 18 L C -2.070 174.857 176.870 0.094 0.000 1.065 18 L CA -2.218 52.709 54.840 0.146 0.000 0.798 18 L CB 0.026 42.159 42.059 0.124 0.000 1.267 18 L HN -0.285 nan 8.230 nan 0.000 0.467 19 P HA 0.042 nan 4.420 nan 0.000 0.272 19 P C -1.255 176.072 177.300 0.044 0.000 1.223 19 P CA -0.384 62.737 63.100 0.035 0.000 0.784 19 P CB 0.314 32.023 31.700 0.015 0.000 0.923 20 D N 1.271 121.696 120.400 0.043 0.000 2.531 20 D HA -0.017 4.625 4.640 0.003 0.000 0.239 20 D C 0.312 176.637 176.300 0.041 0.000 1.144 20 D CA 0.565 54.599 54.000 0.056 0.000 0.869 20 D CB 0.062 40.884 40.800 0.037 0.000 1.160 20 D HN 0.204 nan 8.370 nan 0.000 0.484 21 L N 2.144 123.403 121.223 0.059 0.000 2.485 21 L HA 0.069 4.411 4.340 0.003 0.000 0.275 21 L C 1.522 178.405 176.870 0.022 0.000 1.207 21 L CA -0.103 54.750 54.840 0.022 0.000 0.855 21 L CB 0.069 42.147 42.059 0.032 0.000 1.114 21 L HN 0.433 nan 8.230 nan 0.000 0.485 22 T N -2.341 112.211 114.554 -0.003 0.000 2.847 22 T HA 0.123 4.474 4.350 0.003 0.000 0.279 22 T C 0.653 175.360 174.700 0.011 0.000 0.984 22 T CA -0.767 61.334 62.100 0.001 0.000 0.988 22 T CB 1.235 70.097 68.868 -0.010 0.000 1.040 22 T HN 0.514 nan 8.240 nan 0.000 0.528 23 D N -0.138 120.271 120.400 0.016 0.000 2.178 23 D HA -0.065 4.576 4.640 0.003 0.000 0.201 23 D C 1.960 178.275 176.300 0.024 0.000 0.980 23 D CA 0.778 54.795 54.000 0.028 0.000 0.842 23 D CB -0.077 40.738 40.800 0.025 0.000 0.948 23 D HN 0.604 nan 8.370 nan 0.000 0.472 24 E N 0.619 120.823 120.200 0.008 0.000 2.077 24 E HA -0.157 4.194 4.350 0.003 0.000 0.193 24 E C 1.955 178.546 176.600 -0.014 0.000 0.989 24 E CA 1.001 57.402 56.400 0.000 0.000 0.800 24 E CB -0.082 29.613 29.700 -0.009 0.000 0.746 24 E HN 0.440 nan 8.360 nan 0.000 0.452 25 Q N -0.173 119.606 119.800 -0.035 0.000 2.050 25 Q HA -0.089 4.252 4.340 0.003 0.000 0.202 25 Q C 2.481 178.436 176.000 -0.075 0.000 0.980 25 Q CA 1.323 57.077 55.803 -0.083 0.000 0.840 25 Q CB -0.120 28.548 28.738 -0.118 0.000 0.898 25 Q HN 0.323 nan 8.270 nan 0.000 0.424 26 I N 0.985 121.554 120.570 -0.001 0.000 2.208 26 I HA -0.294 3.878 4.170 0.003 0.000 0.245 26 I C 2.588 178.761 176.117 0.094 0.000 1.097 26 I CA 0.962 62.317 61.300 0.092 0.000 1.363 26 I CB -0.363 37.746 38.000 0.181 0.000 1.051 26 I HN 0.158 nan 8.210 nan 0.000 0.413 27 K N 1.793 122.232 120.400 0.065 0.000 2.063 27 K HA -0.217 4.105 4.320 0.003 0.000 0.208 27 K C 1.933 178.566 176.600 0.054 0.000 1.048 27 K CA 1.718 58.045 56.287 0.066 0.000 0.928 27 K CB -0.101 32.427 32.500 0.046 0.000 0.713 27 K HN 0.326 nan 8.250 nan 0.000 0.442 28 K N 0.011 120.420 120.400 0.014 0.000 2.155 28 K HA -0.071 4.251 4.320 0.003 0.000 0.203 28 K C 2.128 178.745 176.600 0.028 0.000 1.052 28 K CA 0.691 56.982 56.287 0.007 0.000 0.948 28 K CB 0.092 32.567 32.500 -0.041 0.000 0.728 28 K HN 0.142 nan 8.250 nan 0.000 0.448 29 Q N 0.653 120.448 119.800 -0.008 0.000 2.167 29 Q HA -0.045 4.296 4.340 0.003 0.000 0.202 29 Q C 2.042 178.163 176.000 0.202 0.000 0.970 29 Q CA 1.061 56.873 55.803 0.016 0.000 0.855 29 Q CB -0.059 28.528 28.738 -0.251 0.000 0.911 29 Q HN 0.414 nan 8.270 nan 0.000 0.438 30 I N 0.852 121.534 120.570 0.186 0.000 2.353 30 I HA -0.229 3.943 4.170 0.003 0.000 0.248 30 I C 1.572 177.772 176.117 0.139 0.000 1.119 30 I CA 0.892 62.304 61.300 0.187 0.000 1.417 30 I CB -0.292 37.803 38.000 0.158 0.000 1.078 30 I HN 0.079 nan 8.210 nan 0.000 0.421 31 D N 0.508 120.979 120.400 0.120 0.000 2.123 31 D HA -0.244 4.397 4.640 0.003 0.000 0.196 31 D C 1.907 178.273 176.300 0.109 0.000 0.992 31 D CA 1.473 55.530 54.000 0.095 0.000 0.833 31 D CB -0.374 40.474 40.800 0.080 0.000 0.954 31 D HN 0.346 nan 8.370 nan 0.000 0.455 32 Y N 1.495 121.815 120.300 0.035 0.000 2.070 32 Y HA -0.242 4.309 4.550 0.002 0.000 0.280 32 Y C 2.471 178.403 175.900 0.054 0.000 1.148 32 Y CA 1.657 59.779 58.100 0.036 0.000 1.125 32 Y CB -0.557 37.921 38.460 0.030 0.000 0.975 32 Y HN -0.141 nan 8.280 nan 0.000 0.492 33 M N -0.341 119.223 119.600 -0.060 0.000 2.106 33 M HA -0.273 4.208 4.480 0.003 0.000 0.259 33 M C 2.218 178.451 176.300 -0.112 0.000 1.068 33 M CA 2.089 57.315 55.300 -0.124 0.000 1.100 33 M CB -0.610 32.047 32.600 0.095 0.000 1.351 33 M HN 0.362 nan 8.290 nan 0.000 0.404 34 I N 0.065 120.616 120.570 -0.032 0.000 2.179 34 I HA -0.280 3.892 4.170 0.003 0.000 0.242 34 I C 2.730 178.817 176.117 -0.049 0.000 1.088 34 I CA 1.664 62.956 61.300 -0.014 0.000 1.357 34 I CB -0.517 37.496 38.000 0.022 0.000 1.051 34 I HN 0.393 nan 8.210 nan 0.000 0.409 35 S N 0.685 116.341 115.700 -0.074 0.000 2.419 35 S HA -0.189 4.283 4.470 0.003 0.000 0.235 35 S C 1.635 176.163 174.600 -0.119 0.000 1.019 35 S CA 1.036 59.192 58.200 -0.074 0.000 0.982 35 S CB -0.357 62.813 63.200 -0.050 0.000 0.789 35 S HN 0.424 nan 8.310 nan 0.000 0.490 36 K N 0.529 120.801 120.400 -0.212 0.000 2.570 36 K HA 0.247 4.568 4.320 0.003 0.000 0.210 36 K C -0.571 175.961 176.600 -0.112 0.000 1.048 36 K CA -0.317 55.853 56.287 -0.195 0.000 1.167 36 K CB 0.195 32.494 32.500 -0.336 0.000 0.892 36 K HN 0.088 nan 8.250 nan 0.000 0.480 37 K N 1.036 121.398 120.400 -0.064 0.000 3.311 37 K HA -0.188 4.133 4.320 0.003 0.000 0.270 37 K C -0.691 175.915 176.600 0.011 0.000 0.927 37 K CA 0.594 56.874 56.287 -0.011 0.000 0.706 37 K CB -1.595 30.906 32.500 0.002 0.000 1.418 37 K HN 0.283 nan 8.250 nan 0.000 0.459 38 L N -0.131 121.092 121.223 0.001 0.000 2.343 38 L HA 0.586 4.927 4.340 0.003 0.000 0.275 38 L C 0.788 177.709 176.870 0.085 0.000 1.056 38 L CA -1.091 53.773 54.840 0.040 0.000 0.804 38 L CB 1.509 43.573 42.059 0.008 0.000 1.203 38 L HN 0.256 nan 8.230 nan 0.000 0.440 39 A N 3.893 126.801 122.820 0.147 0.000 2.362 39 A HA 0.596 4.918 4.320 0.003 0.000 0.276 39 A C -0.307 177.268 177.584 -0.015 0.000 1.153 39 A CA -0.290 51.775 52.037 0.046 0.000 0.813 39 A CB -0.101 18.953 19.000 0.089 0.000 1.081 39 A HN 0.612 nan 8.150 nan 0.000 0.507 40 I N 2.303 122.820 120.570 -0.089 0.000 2.359 40 I HA 0.570 4.742 4.170 0.003 0.000 0.294 40 I C 0.804 176.866 176.117 -0.091 0.000 0.987 40 I CA -0.213 61.061 61.300 -0.042 0.000 1.225 40 I CB 1.975 39.981 38.000 0.010 0.000 1.366 40 I HN 0.690 nan 8.210 nan 0.000 0.466 41 G N 6.224 114.992 108.800 -0.053 0.000 2.563 41 G HA2 0.791 4.753 3.960 0.003 0.000 0.302 41 G HA3 0.791 4.753 3.960 0.003 0.000 0.302 41 G C -1.160 173.739 174.900 -0.001 0.000 1.301 41 G CA -0.532 44.545 45.100 -0.038 0.000 0.965 41 G HN 0.459 nan 8.290 nan 0.000 0.480 42 I N 0.676 121.296 120.570 0.084 0.000 2.433 42 I HA 0.451 4.623 4.170 0.003 0.000 0.292 42 I C -0.373 175.871 176.117 0.213 0.000 1.001 42 I CA -0.508 60.862 61.300 0.117 0.000 1.119 42 I CB 2.270 40.373 38.000 0.172 0.000 1.289 42 I HN 0.443 nan 8.210 nan 0.000 0.438 43 E N 5.171 125.495 120.200 0.206 0.000 2.393 43 E HA 0.613 4.964 4.350 0.003 0.000 0.273 43 E C -1.819 175.108 176.600 0.545 0.000 0.918 43 E CA -0.828 55.756 56.400 0.307 0.000 0.773 43 E CB 3.129 32.947 29.700 0.197 0.000 1.275 43 E HN 0.501 nan 8.360 nan 0.000 0.451 44 Y N -1.869 118.700 120.300 0.447 0.000 2.592 44 Y HA 0.757 5.308 4.550 0.002 0.000 0.334 44 Y C -0.948 175.014 175.900 0.102 0.000 1.136 44 Y CA -0.812 57.472 58.100 0.307 0.000 1.042 44 Y CB 1.513 40.029 38.460 0.093 0.000 1.325 44 Y HN 0.569 nan 8.280 nan 0.000 0.457 45 T N -0.971 113.585 114.554 0.003 0.000 2.749 45 T HA 0.370 4.722 4.350 0.003 0.000 0.310 45 T C -1.244 173.451 174.700 -0.008 0.000 1.496 45 T CA -0.741 61.310 62.100 -0.080 0.000 1.006 45 T CB 1.357 69.832 68.868 -0.655 0.000 1.457 45 T HN 1.026 nan 8.240 nan 0.000 0.497 46 N N -0.701 117.959 118.700 -0.067 0.000 2.299 46 N HA 0.271 5.012 4.740 0.003 0.000 0.246 46 N C -0.996 174.514 175.510 0.001 0.000 1.254 46 N CA -0.371 52.641 53.050 -0.064 0.000 0.879 46 N CB 0.594 38.868 38.487 -0.355 0.000 1.214 46 N HN 0.707 nan 8.380 nan 0.000 0.510 47 D N 1.073 121.395 120.400 -0.130 0.000 2.400 47 D HA 0.180 4.822 4.640 0.003 0.000 0.272 47 D C -0.099 176.096 176.300 -0.175 0.000 1.220 47 D CA -0.630 53.288 54.000 -0.138 0.000 0.897 47 D CB 0.366 41.091 40.800 -0.125 0.000 1.134 47 D HN 0.150 nan 8.370 nan 0.000 0.507 48 I N 0.688 121.155 120.570 -0.173 0.000 3.699 48 I HA 0.177 4.349 4.170 0.003 0.000 0.306 48 I C 0.878 177.098 176.117 0.171 0.000 1.320 48 I CA -0.601 60.599 61.300 -0.167 0.000 1.220 48 I CB -1.315 36.383 38.000 -0.502 0.000 1.075 48 I HN 0.317 nan 8.210 nan 0.000 0.437 49 H N 5.132 124.272 119.070 0.118 0.000 3.004 49 H HA 0.088 4.646 4.556 0.003 0.000 0.316 49 H C -1.395 173.977 175.328 0.074 0.000 1.014 49 H CA -1.479 54.666 56.048 0.163 0.000 1.454 49 H CB 1.368 31.149 29.762 0.031 0.000 1.472 49 H HN 0.117 nan 8.280 nan 0.000 0.571 50 P HA -0.122 nan 4.420 nan 0.000 0.223 50 P C 0.359 177.741 177.300 0.138 0.000 1.144 50 P CA 0.974 64.066 63.100 -0.014 0.000 0.783 50 P CB 0.447 32.025 31.700 -0.203 0.000 0.771 65 A N 0.839 123.601 122.820 -0.098 0.000 2.125 65 A HA 0.014 4.336 4.320 0.003 0.000 0.219 65 A C -0.100 177.149 177.584 -0.559 0.000 1.156 65 A CA 1.177 52.975 52.037 -0.399 0.000 0.671 65 A CB -0.323 18.284 19.000 -0.655 0.000 0.794 65 A HN 0.448 nan 8.150 nan 0.000 0.459 66 Y N -1.180 119.213 120.300 0.154 0.000 2.919 66 Y HA 0.370 4.921 4.550 0.002 0.000 0.341 66 Y C -0.448 175.596 175.900 0.240 0.000 1.045 66 Y CA -1.813 56.371 58.100 0.140 0.000 1.218 66 Y CB -0.176 38.325 38.460 0.067 0.000 1.137 66 Y HN 0.278 nan 8.280 nan 0.000 0.577 67 W N 1.626 122.951 121.300 0.041 0.000 2.079 67 W HA 0.211 4.873 4.660 0.004 0.000 0.354 67 W C 0.596 177.052 176.519 -0.106 0.000 1.302 67 W CA -0.772 56.558 57.345 -0.025 0.000 1.281 67 W CB 0.556 29.998 29.460 -0.031 0.000 1.165 67 W HN 0.259 nan 8.180 nan 0.000 0.603 68 E N 1.526 121.655 120.200 -0.118 0.000 2.376 68 E HA 0.118 4.469 4.350 0.003 0.000 0.266 68 E C 0.063 176.407 176.600 -0.427 0.000 1.009 68 E CA -0.017 56.130 56.400 -0.422 0.000 0.902 68 E CB 0.293 29.444 29.700 -0.914 0.000 0.972 68 E HN 0.239 nan 8.360 nan 0.000 0.439 69 I N 2.500 122.998 120.570 -0.121 0.000 2.519 69 I HA 0.060 4.232 4.170 0.003 0.000 0.287 69 I C 0.449 176.721 176.117 0.259 0.000 1.047 69 I CA -0.251 61.086 61.300 0.062 0.000 1.381 69 I CB 0.827 38.858 38.000 0.052 0.000 1.417 69 I HN 0.370 nan 8.210 nan 0.000 0.540 70 W N 7.889 129.277 121.300 0.147 0.000 2.309 70 W HA 0.434 5.096 4.660 0.002 0.000 0.332 70 W C 0.279 176.849 176.519 0.085 0.000 0.962 70 W CA -0.146 57.316 57.345 0.196 0.000 1.497 70 W CB 0.542 30.123 29.460 0.202 0.000 1.308 70 W HN 0.797 nan 8.180 nan 0.000 0.384 71 G N 3.135 111.811 108.800 -0.207 0.000 2.697 71 G HA2 -0.333 3.628 3.960 0.003 0.000 0.240 71 G HA3 -0.333 3.628 3.960 0.003 0.000 0.240 71 G C -1.166 173.695 174.900 -0.065 0.000 1.346 71 G CA -0.377 44.592 45.100 -0.219 0.000 0.887 71 G HN 0.569 nan 8.290 nan 0.000 0.569 72 L N 2.736 123.930 121.223 -0.049 0.000 2.439 72 L HA 0.614 4.956 4.340 0.003 0.000 0.261 72 L C -1.118 175.720 176.870 -0.053 0.000 1.153 72 L CA -1.359 53.478 54.840 -0.005 0.000 0.808 72 L CB 0.614 42.704 42.059 0.051 0.000 1.126 72 L HN 0.624 nan 8.230 nan 0.000 0.460 73 P HA 0.166 nan 4.420 nan 0.000 0.278 73 P C -1.168 175.807 177.300 -0.542 0.000 1.238 73 P CA -0.609 62.278 63.100 -0.355 0.000 0.794 73 P CB 0.761 32.162 31.700 -0.499 0.000 0.955 74 L N 3.118 124.141 121.223 -0.333 0.000 2.369 74 L HA 0.148 4.489 4.340 0.003 0.000 0.279 74 L C 1.371 178.051 176.870 -0.315 0.000 1.108 74 L CA 0.515 55.236 54.840 -0.199 0.000 0.852 74 L CB -1.110 40.924 42.059 -0.042 0.000 1.169 74 L HN 0.322 nan 8.230 nan 0.000 0.452 75 F N 0.438 120.417 119.950 0.049 0.000 2.243 75 F HA 0.049 4.577 4.527 0.002 0.000 0.287 75 F C 1.442 177.269 175.800 0.047 0.000 1.067 75 F CA 0.818 58.847 58.000 0.048 0.000 1.304 75 F CB 0.166 39.188 39.000 0.036 0.000 1.087 75 F HN 0.478 nan 8.300 nan 0.000 0.513 76 D N 0.689 121.222 120.400 0.222 0.000 2.755 76 D HA 0.159 4.800 4.640 0.003 0.000 0.257 76 D C -0.165 176.190 176.300 0.091 0.000 1.291 76 D CA 0.174 54.256 54.000 0.136 0.000 0.836 76 D CB 0.403 41.270 40.800 0.112 0.000 1.059 76 D HN -0.138 nan 8.370 nan 0.000 0.486 77 V N 0.839 120.801 119.914 0.081 0.000 2.843 77 V HA -0.108 4.013 4.120 0.003 0.000 0.305 77 V C 1.548 177.675 176.094 0.055 0.000 1.120 77 V CA 1.156 63.494 62.300 0.064 0.000 1.254 77 V CB 1.082 32.940 31.823 0.059 0.000 0.901 77 V HN 0.263 nan 8.190 nan 0.000 0.503 78 T N 1.443 116.027 114.554 0.049 0.000 3.057 78 T HA 0.083 4.434 4.350 0.003 0.000 0.254 78 T C 0.241 174.966 174.700 0.042 0.000 0.965 78 T CA 0.060 62.184 62.100 0.041 0.000 0.978 78 T CB 0.203 69.092 68.868 0.035 0.000 1.169 78 T HN 0.750 nan 8.240 nan 0.000 0.489 79 D N 3.315 123.741 120.400 0.045 0.000 2.396 79 D HA 0.256 4.897 4.640 0.003 0.000 0.225 79 D C -1.447 174.889 176.300 0.061 0.000 1.121 79 D CA -2.471 51.556 54.000 0.046 0.000 0.853 79 D CB 1.552 42.375 40.800 0.037 0.000 1.043 79 D HN 0.020 nan 8.370 nan 0.000 0.500 80 P HA -0.185 nan 4.420 nan 0.000 0.221 80 P C 0.970 178.323 177.300 0.089 0.000 1.145 80 P CA 0.690 63.838 63.100 0.080 0.000 0.795 80 P CB 0.235 31.981 31.700 0.076 0.000 0.775 81 A N 0.476 123.343 122.820 0.079 0.000 2.015 81 A HA 0.045 4.367 4.320 0.003 0.000 0.219 81 A C 2.456 180.114 177.584 0.124 0.000 1.163 81 A CA 1.614 53.706 52.037 0.092 0.000 0.646 81 A CB -1.254 17.787 19.000 0.067 0.000 0.806 81 A HN 0.248 nan 8.150 nan 0.000 0.448 82 A N -0.574 122.308 122.820 0.104 0.000 1.930 82 A HA 0.067 4.389 4.320 0.003 0.000 0.217 82 A C 2.127 179.821 177.584 0.183 0.000 1.175 82 A CA 1.673 53.783 52.037 0.121 0.000 0.627 82 A CB -0.599 18.447 19.000 0.078 0.000 0.815 82 A HN 0.360 nan 8.150 nan 0.000 0.443 83 V N -0.142 119.860 119.914 0.147 0.000 2.488 83 V HA -0.114 4.008 4.120 0.003 0.000 0.246 83 V C 2.407 178.587 176.094 0.145 0.000 1.046 83 V CA 1.009 63.395 62.300 0.143 0.000 1.053 83 V CB -0.572 31.321 31.823 0.115 0.000 0.679 83 V HN 0.465 nan 8.190 nan 0.000 0.458 84 L N -0.610 120.699 121.223 0.143 0.000 2.083 84 L HA -0.172 4.170 4.340 0.003 0.000 0.209 84 L C 2.325 179.267 176.870 0.120 0.000 1.083 84 L CA 2.181 57.090 54.840 0.116 0.000 0.752 84 L CB -1.076 41.050 42.059 0.112 0.000 0.899 84 L HN 0.412 nan 8.230 nan 0.000 0.433 85 F N 1.363 121.344 119.950 0.052 0.000 2.046 85 F HA -0.241 4.288 4.527 0.003 0.000 0.297 85 F C 2.525 178.372 175.800 0.079 0.000 1.123 85 F CA 1.752 59.786 58.000 0.058 0.000 1.199 85 F CB -0.156 38.883 39.000 0.064 0.000 0.972 85 F HN 0.098 nan 8.300 nan 0.000 0.474 86 E N 0.600 120.883 120.200 0.138 0.000 2.153 86 E HA -0.191 4.161 4.350 0.003 0.000 0.194 86 E C 2.474 179.040 176.600 -0.056 0.000 0.988 86 E CA 1.405 57.894 56.400 0.148 0.000 0.811 86 E CB -0.469 29.448 29.700 0.361 0.000 0.746 86 E HN 0.546 nan 8.360 nan 0.000 0.466 87 I N 0.869 121.390 120.570 -0.082 0.000 2.202 87 I HA -0.273 3.898 4.170 0.003 0.000 0.242 87 I C 1.714 177.669 176.117 -0.270 0.000 1.091 87 I CA 1.127 62.324 61.300 -0.173 0.000 1.368 87 I CB -0.282 37.681 38.000 -0.063 0.000 1.058 87 I HN 0.061 nan 8.210 nan 0.000 0.410 88 N N 0.661 119.224 118.700 -0.229 0.000 2.331 88 N HA -0.059 4.682 4.740 0.003 0.000 0.180 88 N C 1.887 177.188 175.510 -0.348 0.000 1.019 88 N CA 1.032 53.934 53.050 -0.247 0.000 0.881 88 N CB -0.088 38.297 38.487 -0.170 0.000 0.972 88 N HN 0.305 nan 8.380 nan 0.000 0.435 89 A N 0.267 122.818 122.820 -0.447 0.000 1.858 89 A HA -0.211 4.110 4.320 0.003 0.000 0.216 89 A C 2.484 179.783 177.584 -0.475 0.000 1.190 89 A CA 1.395 53.206 52.037 -0.378 0.000 0.617 89 A CB -1.328 17.522 19.000 -0.249 0.000 0.827 89 A HN 0.542 nan 8.150 nan 0.000 0.443 90 C N -0.349 118.371 119.300 -0.968 0.000 2.429 90 C HA -0.094 4.368 4.460 0.003 0.000 0.277 90 C C 2.848 177.307 174.990 -0.885 0.000 1.262 90 C CA 1.387 59.374 59.018 -1.719 0.000 1.733 90 C CB -1.446 25.121 27.740 -1.955 0.000 2.010 90 C HN 0.639 nan 8.230 nan 0.000 0.483 91 R N 0.389 120.554 120.500 -0.559 0.000 2.117 91 R HA -0.156 4.186 4.340 0.003 0.000 0.243 91 R C 2.515 178.640 176.300 -0.293 0.000 1.143 91 R CA 1.717 57.606 56.100 -0.351 0.000 0.968 91 R CB -0.372 29.786 30.300 -0.237 0.000 0.863 91 R HN 0.589 nan 8.270 nan 0.000 0.444 92 K N 0.145 120.375 120.400 -0.284 0.000 2.103 92 K HA -0.058 4.263 4.320 0.003 0.000 0.204 92 K C 1.917 178.403 176.600 -0.190 0.000 1.052 92 K CA 1.261 57.434 56.287 -0.190 0.000 0.945 92 K CB 0.036 32.447 32.500 -0.148 0.000 0.722 92 K HN 0.163 nan 8.250 nan 0.000 0.443 93 A N 0.947 123.604 122.820 -0.272 0.000 1.970 93 A HA -0.009 4.313 4.320 0.003 0.000 0.216 93 A C 1.012 178.377 177.584 -0.365 0.000 1.170 93 A CA 0.775 52.668 52.037 -0.239 0.000 0.645 93 A CB 0.151 19.073 19.000 -0.129 0.000 0.816 93 A HN 0.132 nan 8.150 nan 0.000 0.447 94 R N 0.041 120.235 120.500 -0.510 0.000 2.795 94 R HA 0.180 4.521 4.340 0.003 0.000 0.320 94 R C 0.982 177.171 176.300 -0.185 0.000 1.223 94 R CA 0.652 56.406 56.100 -0.577 0.000 1.305 94 R CB -0.536 29.074 30.300 -1.150 0.000 1.318 94 R HN 0.570 nan 8.270 nan 0.000 0.636 95 S N 1.035 116.673 115.700 -0.103 0.000 2.374 95 S HA -0.203 4.269 4.470 0.003 0.000 0.227 95 S C 1.159 175.750 174.600 -0.015 0.000 1.037 95 S CA 1.465 59.625 58.200 -0.067 0.000 1.024 95 S CB -0.302 62.863 63.200 -0.057 0.000 0.861 95 S HN 0.489 nan 8.310 nan 0.000 0.456 96 N N 1.026 119.783 118.700 0.095 0.000 2.994 96 N HA 0.329 5.071 4.740 0.003 0.000 0.306 96 N C -1.184 174.274 175.510 -0.088 0.000 1.348 96 N CA -0.441 52.598 53.050 -0.019 0.000 1.109 96 N CB -0.680 37.808 38.487 0.001 0.000 1.415 96 N HN 0.350 nan 8.380 nan 0.000 0.529 97 F N -0.272 119.518 119.950 -0.267 0.000 2.613 97 F HA 0.405 4.933 4.527 0.002 0.000 0.314 97 F C -0.251 175.377 175.800 -0.286 0.000 1.075 97 F CA -1.253 56.615 58.000 -0.220 0.000 0.945 97 F CB 1.033 39.993 39.000 -0.066 0.000 1.310 97 F HN -0.125 nan 8.300 nan 0.000 0.467 98 Y N 2.581 122.833 120.300 -0.079 0.000 2.359 98 Y HA 0.509 5.060 4.550 0.002 0.000 0.330 98 Y C 0.106 176.095 175.900 0.148 0.000 1.143 98 Y CA 0.136 58.204 58.100 -0.053 0.000 1.318 98 Y CB 0.573 38.918 38.460 -0.191 0.000 1.234 98 Y HN 0.203 nan 8.280 nan 0.000 0.522 99 I N 4.793 125.568 120.570 0.342 0.000 2.466 99 I HA 0.386 4.558 4.170 0.003 0.000 0.289 99 I C -0.897 175.397 176.117 0.296 0.000 1.026 99 I CA -0.985 60.508 61.300 0.321 0.000 1.078 99 I CB 1.916 39.955 38.000 0.064 0.000 1.249 99 I HN 0.535 nan 8.210 nan 0.000 0.429 100 K N 5.002 125.557 120.400 0.257 0.000 2.395 100 K HA 0.856 5.177 4.320 0.003 0.000 0.247 100 K C -1.679 174.802 176.600 -0.199 0.000 0.973 100 K CA -0.839 55.423 56.287 -0.041 0.000 0.828 100 K CB 2.751 35.122 32.500 -0.216 0.000 1.272 100 K HN 0.283 nan 8.250 nan 0.000 0.439 101 V N 1.660 121.278 119.914 -0.494 0.000 2.495 101 V HA 0.424 4.546 4.120 0.003 0.000 0.298 101 V C -0.815 175.007 176.094 -0.453 0.000 1.031 101 V CA -0.810 61.188 62.300 -0.504 0.000 0.871 101 V CB 1.744 33.131 31.823 -0.726 0.000 0.988 101 V HN 0.617 nan 8.190 nan 0.000 0.432 102 V N 2.736 122.531 119.914 -0.199 0.000 2.680 102 V HA 0.812 4.934 4.120 0.003 0.000 0.309 102 V C 0.448 176.556 176.094 0.023 0.000 1.052 102 V CA -0.462 61.789 62.300 -0.082 0.000 0.908 102 V CB 2.178 33.956 31.823 -0.075 0.000 1.001 102 V HN 0.969 nan 8.190 nan 0.000 0.431 103 G N 2.406 111.260 108.800 0.091 0.000 2.437 103 G HA2 0.604 4.565 3.960 0.003 0.000 0.315 103 G HA3 0.604 4.565 3.960 0.003 0.000 0.315 103 G C -1.388 173.596 174.900 0.139 0.000 1.210 103 G CA -0.321 44.849 45.100 0.117 0.000 0.943 103 G HN 0.468 nan 8.290 nan 0.000 0.471 104 F N 2.970 122.921 119.950 0.001 0.000 2.421 104 F HA 0.689 5.218 4.527 0.003 0.000 0.337 104 F C 0.294 176.111 175.800 0.028 0.000 1.105 104 F CA -0.743 57.266 58.000 0.015 0.000 1.049 104 F CB 2.284 41.298 39.000 0.023 0.000 1.139 104 F HN 0.391 nan 8.300 nan 0.000 0.479 105 S N 3.402 118.672 115.700 -0.717 0.000 2.454 105 S HA 0.479 4.951 4.470 0.003 0.000 0.306 105 S C -0.818 173.392 174.600 -0.649 0.000 1.100 105 S CA -0.586 57.332 58.200 -0.470 0.000 1.087 105 S CB 0.863 63.883 63.200 -0.299 0.000 1.019 105 S HN 0.615 nan 8.310 nan 0.000 0.480 106 S N 4.164 119.742 115.700 -0.203 0.000 2.835 106 S HA 0.304 4.775 4.470 0.003 0.000 0.286 106 S C 1.584 176.161 174.600 -0.038 0.000 1.194 106 S CA -0.226 57.952 58.200 -0.036 0.000 1.031 106 S CB 0.317 63.615 63.200 0.163 0.000 1.216 106 S HN 1.058 nan 8.310 nan 0.000 0.502 107 G N 2.584 111.368 108.800 -0.025 0.000 5.296 107 G HA2 -0.319 3.643 3.960 0.003 0.000 0.222 107 G HA3 -0.319 3.643 3.960 0.003 0.000 0.222 107 G C 0.846 175.722 174.900 -0.041 0.000 1.011 107 G CA 1.592 46.677 45.100 -0.026 0.000 0.548 107 G HN 0.604 nan 8.290 nan 0.000 0.892 108 I N -0.898 119.630 120.570 -0.070 0.000 3.025 108 I HA 0.186 4.357 4.170 0.003 0.000 0.236 108 I C 1.385 177.417 176.117 -0.142 0.000 1.063 108 I CA 0.390 61.624 61.300 -0.111 0.000 1.476 108 I CB -0.597 37.310 38.000 -0.155 0.000 1.331 108 I HN 0.232 nan 8.210 nan 0.000 0.457 109 E N 1.001 121.069 120.200 -0.220 0.000 2.269 109 E HA -0.210 4.142 4.350 0.003 0.000 0.223 109 E C -0.100 176.367 176.600 -0.221 0.000 1.244 109 E CA 0.552 56.831 56.400 -0.201 0.000 0.713 109 E CB -1.108 28.616 29.700 0.039 0.000 1.178 109 E HN 0.360 nan 8.360 nan 0.000 0.370 110 S N -1.547 113.782 115.700 -0.618 0.000 2.672 110 S HA 0.378 4.850 4.470 0.003 0.000 0.271 110 S C -0.573 173.823 174.600 -0.339 0.000 1.171 110 S CA -0.492 57.566 58.200 -0.236 0.000 0.817 110 S CB 2.104 65.275 63.200 -0.047 0.000 1.150 110 S HN 0.047 nan 8.310 nan 0.000 0.478 111 T N 2.293 116.870 114.554 0.039 0.000 2.870 111 T HA 0.373 4.724 4.350 0.003 0.000 0.300 111 T C 0.992 175.679 174.700 -0.023 0.000 0.989 111 T CA 0.236 62.372 62.100 0.061 0.000 1.139 111 T CB -0.128 68.787 68.868 0.079 0.000 0.920 111 T HN 0.568 nan 8.240 nan 0.000 0.537 112 I N 1.760 122.323 120.570 -0.012 0.000 4.081 112 I HA 0.621 4.792 4.170 0.003 0.000 0.333 112 I C -0.017 176.137 176.117 0.061 0.000 1.413 112 I CA -0.194 61.108 61.300 0.003 0.000 1.110 112 I CB 0.441 38.437 38.000 -0.008 0.000 1.082 112 I HN 0.437 nan 8.210 nan 0.000 0.402 113 I N 0.302 120.917 120.570 0.075 0.000 2.739 113 I HA 0.409 4.581 4.170 0.003 0.000 0.288 113 I C -1.819 174.362 176.117 0.108 0.000 1.582 113 I CA -0.190 61.184 61.300 0.122 0.000 1.035 113 I CB 2.132 40.294 38.000 0.270 0.000 1.432 113 I HN 0.019 nan 8.210 nan 0.000 0.444 114 S N 7.289 123.037 115.700 0.080 0.000 2.680 114 S HA 0.674 5.146 4.470 0.003 0.000 0.262 114 S C -1.392 173.232 174.600 0.040 0.000 1.138 114 S CA -0.492 57.691 58.200 -0.028 0.000 1.072 114 S CB 0.541 63.660 63.200 -0.136 0.000 1.097 114 S HN 0.519 nan 8.310 nan 0.000 0.468 115 F N 3.374 123.300 119.950 -0.039 0.000 2.563 115 F HA 0.754 5.283 4.527 0.003 0.000 0.316 115 F C -0.617 175.232 175.800 0.081 0.000 1.076 115 F CA -1.534 56.478 58.000 0.021 0.000 0.921 115 F CB 0.599 39.689 39.000 0.151 0.000 1.209 115 F HN 0.189 nan 8.300 nan 0.000 0.462 116 I N 3.520 124.248 120.570 0.264 0.000 2.556 116 I HA 0.126 4.298 4.170 0.003 0.000 0.284 116 I C 0.949 177.221 176.117 0.258 0.000 1.114 116 I CA -0.340 61.099 61.300 0.231 0.000 1.418 116 I CB 1.184 39.353 38.000 0.281 0.000 1.394 116 I HN 0.833 nan 8.210 nan 0.000 0.552 117 V N 2.329 122.335 119.914 0.154 0.000 3.346 117 V HA 0.467 4.589 4.120 0.003 0.000 0.309 117 V C 0.276 176.408 176.094 0.063 0.000 1.457 117 V CA -0.215 62.165 62.300 0.133 0.000 1.069 117 V CB 0.019 31.887 31.823 0.075 0.000 0.944 117 V HN 0.866 nan 8.190 nan 0.000 0.449 118 N N 0.997 119.732 118.700 0.059 0.000 2.815 118 N HA 0.463 5.204 4.740 0.003 0.000 0.253 118 N C -1.725 173.731 175.510 -0.090 0.000 1.202 118 N CA -0.387 52.649 53.050 -0.024 0.000 0.925 118 N CB 2.815 41.266 38.487 -0.061 0.000 1.622 118 N HN 0.376 nan 8.380 nan 0.000 0.497 119 R N 1.173 121.542 120.500 -0.218 0.000 2.740 119 R HA 0.548 4.890 4.340 0.003 0.000 0.273 119 R C -2.447 173.551 176.300 -0.504 0.000 0.998 119 R CA -1.280 54.519 56.100 -0.503 0.000 0.900 119 R CB 2.399 32.505 30.300 -0.324 0.000 1.223 119 R HN 0.400 nan 8.270 nan 0.000 0.466 120 P HA 0.110 nan 4.420 nan 0.000 0.274 120 P C -0.327 176.803 177.300 -0.283 0.000 1.237 120 P CA -0.368 62.408 63.100 -0.540 0.000 0.793 120 P CB 1.007 32.125 31.700 -0.969 0.000 0.977 121 K N -0.152 120.175 120.400 -0.122 0.000 2.034 121 K HA -0.171 4.151 4.320 0.003 0.000 0.214 121 K C 1.261 177.895 176.600 0.057 0.000 1.051 121 K CA 1.515 57.788 56.287 -0.024 0.000 0.931 121 K CB -0.250 32.260 32.500 0.016 0.000 0.715 121 K HN 0.630 nan 8.250 nan 0.000 0.446 122 H N 0.126 119.193 119.070 -0.005 0.000 2.538 122 H HA 0.211 4.769 4.556 0.002 0.000 0.353 122 H C -1.499 173.902 175.328 0.122 0.000 1.109 122 H CA -0.556 55.514 56.048 0.037 0.000 1.192 122 H CB 2.098 31.881 29.762 0.035 0.000 1.555 122 H HN -0.088 nan 8.280 nan 0.000 0.518 123 E N 5.780 125.725 120.200 -0.425 0.000 2.141 123 E HA 0.309 4.661 4.350 0.003 0.000 0.259 123 E C -2.224 174.096 176.600 -0.467 0.000 0.883 123 E CA -2.529 53.733 56.400 -0.231 0.000 0.744 123 E CB 1.725 31.423 29.700 -0.004 0.000 1.150 123 E HN 0.438 nan 8.360 nan 0.000 0.420 124 P HA 0.066 nan 4.420 nan 0.000 0.218 124 P C 0.142 177.436 177.300 -0.010 0.000 1.149 124 P CA 1.427 64.419 63.100 -0.180 0.000 0.817 124 P CB 0.163 31.833 31.700 -0.050 0.000 0.785 125 G N -2.097 106.648 108.800 -0.092 0.000 2.500 125 G HA2 -0.093 3.869 3.960 0.003 0.000 0.209 125 G HA3 -0.093 3.869 3.960 0.003 0.000 0.209 125 G C -0.979 173.746 174.900 -0.292 0.000 1.283 125 G CA -0.862 44.158 45.100 -0.133 0.000 0.960 125 G HN 0.061 nan 8.290 nan 0.000 0.528 126 F N 0.388 120.374 119.950 0.060 0.000 2.575 126 F HA 0.720 5.249 4.527 0.003 0.000 0.330 126 F C 0.420 176.052 175.800 -0.280 0.000 1.056 126 F CA -0.880 57.013 58.000 -0.178 0.000 0.964 126 F CB 1.943 40.858 39.000 -0.140 0.000 1.258 126 F HN 0.651 nan 8.300 nan 0.000 0.484 127 N N 0.843 119.374 118.700 -0.282 0.000 2.456 127 N HA 0.556 5.297 4.740 0.003 0.000 0.296 127 N C -1.935 173.626 175.510 0.085 0.000 1.102 127 N CA -0.460 52.501 53.050 -0.148 0.000 0.924 127 N CB 1.461 39.826 38.487 -0.202 0.000 1.186 127 N HN 0.575 nan 8.380 nan 0.000 0.492 128 L N 3.266 124.568 121.223 0.132 0.000 2.342 128 L HA 0.546 4.887 4.340 0.003 0.000 0.276 128 L C -1.334 175.621 176.870 0.143 0.000 0.997 128 L CA -0.427 54.500 54.840 0.145 0.000 0.838 128 L CB 1.014 43.162 42.059 0.149 0.000 1.224 128 L HN 0.517 nan 8.230 nan 0.000 0.416 129 M N 4.918 124.598 119.600 0.134 0.000 2.264 129 M HA 0.456 4.938 4.480 0.003 0.000 0.352 129 M C -0.233 176.080 176.300 0.022 0.000 1.173 129 M CA -0.030 55.317 55.300 0.078 0.000 1.075 129 M CB 1.177 33.817 32.600 0.067 0.000 1.621 129 M HN 0.447 nan 8.290 nan 0.000 0.457 130 R N 1.945 122.417 120.500 -0.048 0.000 2.396 130 R HA 0.247 4.588 4.340 0.003 0.000 0.292 130 R C -0.289 175.905 176.300 -0.177 0.000 1.240 130 R CA -0.353 55.624 56.100 -0.206 0.000 1.270 130 R CB 1.188 31.401 30.300 -0.146 0.000 1.108 130 R HN 0.621 nan 8.270 nan 0.000 0.573 131 Q N 2.934 122.623 119.800 -0.185 0.000 2.323 131 Q HA 0.053 4.395 4.340 0.003 0.000 0.257 131 Q C -0.729 175.190 176.000 -0.136 0.000 1.022 131 Q CA 0.032 55.764 55.803 -0.118 0.000 0.919 131 Q CB 0.748 29.438 28.738 -0.079 0.000 1.220 131 Q HN 0.434 nan 8.270 nan 0.000 0.427 132 E N 3.632 123.773 120.200 -0.098 0.000 2.351 132 E HA -0.040 4.312 4.350 0.003 0.000 0.266 132 E C -0.760 175.805 176.600 -0.060 0.000 1.031 132 E CA 0.121 56.471 56.400 -0.082 0.000 0.911 132 E CB 0.818 30.484 29.700 -0.056 0.000 0.986 132 E HN 0.567 nan 8.360 nan 0.000 0.446 133 D N 2.197 122.563 120.400 -0.058 0.000 2.540 133 D HA 0.149 4.791 4.640 0.003 0.000 0.229 133 D C -0.533 175.753 176.300 -0.023 0.000 1.258 133 D CA -0.410 53.568 54.000 -0.036 0.000 1.158 133 D CB 0.674 41.453 40.800 -0.034 0.000 1.178 133 D HN 0.101 nan 8.370 nan 0.000 0.541 134 K N 0.364 120.756 120.400 -0.014 0.000 2.350 134 K HA 0.278 4.600 4.320 0.003 0.000 0.279 134 K C 0.585 177.181 176.600 -0.006 0.000 1.027 134 K CA 0.007 56.289 56.287 -0.008 0.000 0.969 134 K CB 1.037 33.535 32.500 -0.003 0.000 0.954 134 K HN 0.360 nan 8.250 nan 0.000 0.474 135 S N 1.628 117.326 115.700 -0.005 0.000 4.150 135 S HA -0.253 4.219 4.470 0.003 0.000 0.541 135 S C 1.074 175.671 174.600 -0.004 0.000 1.860 135 S CA 1.552 59.751 58.200 -0.002 0.000 4.226 135 S CB -0.584 62.617 63.200 0.002 0.000 0.445 135 S HN 0.724 nan 8.310 nan 0.000 0.470 136 R N 1.642 122.142 120.500 0.001 0.000 2.365 136 R HA 0.446 4.787 4.340 0.003 0.000 0.223 136 R C 0.417 176.718 176.300 0.000 0.000 0.899 136 R CA 0.133 56.233 56.100 0.001 0.000 1.059 136 R CB -0.444 29.862 30.300 0.011 0.000 1.086 136 R HN 0.419 nan 8.270 nan 0.000 0.522 137 S N 1.048 116.749 115.700 0.002 0.000 2.563 137 S HA 0.217 4.689 4.470 0.003 0.000 0.284 137 S C 0.544 175.121 174.600 -0.038 0.000 1.331 137 S CA 0.216 58.419 58.200 0.005 0.000 1.047 137 S CB 0.654 63.860 63.200 0.011 0.000 0.859 137 S HN 0.078 nan 8.310 nan 0.000 0.514 138 I N 2.214 122.748 120.570 -0.061 0.000 2.689 138 I HA 0.388 4.560 4.170 0.003 0.000 0.299 138 I C -0.373 175.599 176.117 -0.243 0.000 1.059 138 I CA -0.925 60.226 61.300 -0.249 0.000 1.055 138 I CB 1.774 39.448 38.000 -0.544 0.000 1.243 138 I HN 0.251 nan 8.210 nan 0.000 0.425 139 K N 5.314 125.559 120.400 -0.259 0.000 2.367 139 K HA 0.422 4.743 4.320 0.003 0.000 0.263 139 K C -1.273 175.229 176.600 -0.162 0.000 1.000 139 K CA -0.499 55.726 56.287 -0.103 0.000 0.891 139 K CB 1.212 33.685 32.500 -0.045 0.000 1.117 139 K HN 0.318 nan 8.250 nan 0.000 0.443 140 Y N 0.288 120.597 120.300 0.016 0.000 2.335 140 Y HA 0.341 4.892 4.550 0.003 0.000 0.323 140 Y C 0.844 176.763 175.900 0.032 0.000 1.224 140 Y CA -0.268 57.844 58.100 0.020 0.000 1.241 140 Y CB 1.536 40.003 38.460 0.011 0.000 1.235 140 Y HN 0.296 nan 8.280 nan 0.000 0.492 141 T N 3.681 118.358 114.554 0.206 0.000 2.971 141 T HA 0.550 4.901 4.350 0.003 0.000 0.304 141 T C -0.852 173.952 174.700 0.174 0.000 1.038 141 T CA -0.595 61.603 62.100 0.164 0.000 1.007 141 T CB 0.837 69.773 68.868 0.113 0.000 1.055 141 T HN 0.372 nan 8.240 nan 0.000 0.451 142 I N 3.152 123.837 120.570 0.191 0.000 2.406 142 I HA 0.413 4.584 4.170 0.003 0.000 0.290 142 I C -0.324 175.965 176.117 0.285 0.000 0.999 142 I CA -0.719 60.654 61.300 0.121 0.000 1.124 142 I CB 1.295 39.198 38.000 -0.161 0.000 1.289 142 I HN 0.537 nan 8.210 nan 0.000 0.441 143 H N 4.733 123.875 119.070 0.120 0.000 2.759 143 H HA 0.298 4.856 4.556 0.002 0.000 0.354 143 H C -0.636 174.676 175.328 -0.027 0.000 1.074 143 H CA -0.513 55.561 56.048 0.044 0.000 1.226 143 H CB 2.300 31.934 29.762 -0.213 0.000 1.648 143 H HN 0.659 nan 8.280 nan 0.000 0.529 144 S N 3.516 119.080 115.700 -0.226 0.000 2.562 144 S HA 0.007 4.479 4.470 0.003 0.000 0.281 144 S C 0.982 175.386 174.600 -0.327 0.000 1.333 144 S CA -0.349 57.593 58.200 -0.429 0.000 1.052 144 S CB 0.476 63.374 63.200 -0.505 0.000 0.884 144 S HN 0.605 nan 8.310 nan 0.000 0.506 145 Y N 1.148 121.407 120.300 -0.069 0.000 2.224 145 Y HA -0.080 4.471 4.550 0.002 0.000 0.289 145 Y C 2.615 178.533 175.900 0.031 0.000 1.146 145 Y CA 1.478 59.662 58.100 0.140 0.000 1.182 145 Y CB -0.099 38.394 38.460 0.054 0.000 0.983 145 Y HN 0.639 nan 8.280 nan 0.000 0.524 146 E N -0.438 119.713 120.200 -0.083 0.000 2.204 146 E HA -0.128 4.224 4.350 0.003 0.000 0.194 146 E C 2.081 178.573 176.600 -0.179 0.000 0.989 146 E CA 0.860 57.106 56.400 -0.256 0.000 0.824 146 E CB -0.296 28.963 29.700 -0.735 0.000 0.756 146 E HN 0.271 nan 8.360 nan 0.000 0.477 147 S N 0.133 115.700 115.700 -0.221 0.000 2.555 147 S HA -0.052 4.420 4.470 0.003 0.000 0.230 147 S C 1.173 175.736 174.600 -0.061 0.000 0.978 147 S CA 0.169 58.224 58.200 -0.242 0.000 0.934 147 S CB -0.220 62.637 63.200 -0.571 0.000 0.766 147 S HN 0.344 nan 8.310 nan 0.000 0.533 148 Y N 1.461 121.831 120.300 0.117 0.000 2.529 148 Y HA 0.159 4.710 4.550 0.002 0.000 0.290 148 Y C 0.806 176.740 175.900 0.056 0.000 1.177 148 Y CA 0.177 58.358 58.100 0.135 0.000 1.305 148 Y CB 0.177 38.714 38.460 0.127 0.000 1.047 148 Y HN 0.082 nan 8.280 nan 0.000 0.522 149 K N 0.831 121.305 120.400 0.124 0.000 2.221 149 K HA 0.323 4.645 4.320 0.003 0.000 0.243 149 K C -2.694 173.920 176.600 0.024 0.000 0.968 149 K CA -2.241 54.080 56.287 0.058 0.000 0.846 149 K CB 0.810 33.313 32.500 0.005 0.000 1.141 149 K HN -0.237 nan 8.250 nan 0.000 0.434 150 P HA 0.010 nan 4.420 nan 0.000 0.272 150 P C -0.157 177.147 177.300 0.007 0.000 1.223 150 P CA 0.040 63.153 63.100 0.022 0.000 0.784 150 P CB 0.738 32.456 31.700 0.030 0.000 0.923 151 E N 1.199 121.410 120.200 0.019 0.000 2.086 151 E HA -0.243 4.108 4.350 0.003 0.000 0.200 151 E C 1.157 177.776 176.600 0.032 0.000 1.012 151 E CA 1.839 58.253 56.400 0.023 0.000 0.812 151 E CB -0.336 29.416 29.700 0.085 0.000 0.743 151 E HN 0.638 nan 8.360 nan 0.000 0.453 152 D N 0.338 120.776 120.400 0.063 0.000 2.371 152 D HA -0.133 4.509 4.640 0.003 0.000 0.234 152 D C 0.688 177.012 176.300 0.039 0.000 1.049 152 D CA 0.673 54.718 54.000 0.076 0.000 0.907 152 D CB -0.120 40.727 40.800 0.079 0.000 0.891 152 D HN 0.281 nan 8.370 nan 0.000 0.531 153 E N -0.679 119.524 120.200 0.005 0.000 2.676 153 E HA 0.177 4.529 4.350 0.003 0.000 0.222 153 E C 0.024 176.590 176.600 -0.057 0.000 0.968 153 E CA -0.452 55.940 56.400 -0.012 0.000 1.090 153 E CB 0.935 30.632 29.700 -0.005 0.000 1.066 153 E HN 0.119 nan 8.360 nan 0.000 0.496 154 R N 0.579 121.020 120.500 -0.099 0.000 2.490 154 R HA 0.340 4.681 4.340 0.003 0.000 0.278 154 R C -0.569 175.651 176.300 -0.132 0.000 1.069 154 R CA -0.296 55.673 56.100 -0.217 0.000 1.080 154 R CB 0.410 30.542 30.300 -0.280 0.000 1.030 154 R HN -0.016 nan 8.270 nan 0.000 0.491 155 Y N 0.000 120.234 120.300 -0.110 0.000 2.660 155 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 155 Y CA 0.000 58.040 58.100 -0.100 0.000 1.940 155 Y CB 0.000 38.355 38.460 -0.174 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758