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_B 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 0.000 176.310 176.300 0.017 0.000 1.140 8 M CA 0.000 55.317 55.300 0.029 0.000 0.988 8 M CB 0.000 32.637 32.600 0.062 0.000 1.302 9 R N 4.208 124.719 120.500 0.017 0.000 2.310 9 R HA 0.529 4.869 4.340 0.000 0.000 0.324 9 R C -0.584 175.736 176.300 0.033 0.000 0.955 9 R CA -0.679 55.429 56.100 0.013 0.000 0.830 9 R CB 0.862 31.131 30.300 -0.051 0.000 1.154 9 R HN 0.720 nan 8.270 nan 0.000 0.458 10 I N 5.107 125.734 120.570 0.094 0.000 2.664 10 I HA -0.053 4.117 4.170 0.000 0.000 0.284 10 I C 1.223 177.375 176.117 0.059 0.000 1.154 10 I CA 0.833 62.182 61.300 0.082 0.000 1.402 10 I CB 0.785 38.772 38.000 -0.021 0.000 1.395 10 I HN 0.719 nan 8.210 nan 0.000 0.545 11 T N 2.886 117.468 114.554 0.046 0.000 3.244 11 T HA 0.209 4.559 4.350 0.000 0.000 0.254 11 T C 0.616 175.377 174.700 0.103 0.000 1.024 11 T CA -0.495 61.639 62.100 0.056 0.000 0.920 11 T CB -0.104 68.802 68.868 0.063 0.000 1.042 11 T HN 0.530 nan 8.240 nan 0.000 0.572 12 Q N 1.088 120.936 119.800 0.081 0.000 2.443 12 Q HA 0.525 4.865 4.340 0.000 0.000 0.232 12 Q C 0.534 176.578 176.000 0.073 0.000 1.026 12 Q CA 0.163 56.004 55.803 0.064 0.000 0.924 12 Q CB 0.587 29.368 28.738 0.072 0.000 1.256 12 Q HN 0.668 nan 8.270 nan 0.000 0.519 13 G N 0.029 108.845 108.800 0.026 0.000 2.907 13 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 13 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 13 G C 0.339 175.234 174.900 -0.008 0.000 1.115 13 G CA -0.364 44.754 45.100 0.030 0.000 0.760 13 G HN 0.546 nan 8.290 nan 0.000 0.620 14 T N 1.041 115.520 114.554 -0.125 0.000 2.778 14 T HA -0.112 4.238 4.350 0.000 0.000 0.269 14 T C 1.351 175.690 174.700 -0.602 0.000 1.050 14 T CA 2.513 64.340 62.100 -0.456 0.000 1.137 14 T CB -0.189 68.199 68.868 -0.801 0.000 0.860 14 T HN 0.542 nan 8.240 nan 0.000 0.468 15 F N -0.048 119.976 119.950 0.124 0.000 2.791 15 F HA 0.416 4.943 4.527 0.000 0.000 0.316 15 F C 1.568 177.448 175.800 0.134 0.000 1.134 15 F CA -0.867 57.191 58.000 0.098 0.000 1.222 15 F CB -0.070 38.945 39.000 0.025 0.000 1.034 15 F HN -0.108 nan 8.300 nan 0.000 0.516 16 S N -0.231 115.629 115.700 0.266 0.000 2.595 16 S HA -0.058 4.412 4.470 0.000 0.000 0.235 16 S C 1.469 176.138 174.600 0.115 0.000 0.974 16 S CA 0.675 58.988 58.200 0.188 0.000 0.942 16 S CB -0.483 62.801 63.200 0.139 0.000 0.766 16 S HN 0.370 nan 8.310 nan 0.000 0.536 17 F N 0.977 120.994 119.950 0.112 0.000 2.727 17 F HA 0.363 4.890 4.527 0.000 0.000 0.302 17 F C 0.594 176.442 175.800 0.081 0.000 1.097 17 F CA 0.068 58.118 58.000 0.083 0.000 1.330 17 F CB 0.275 39.314 39.000 0.065 0.000 1.084 17 F HN 0.061 nan 8.300 nan 0.000 0.578 18 L N -0.132 121.223 121.223 0.221 0.000 2.358 18 L HA 0.426 4.766 4.340 0.000 0.000 0.268 18 L C -2.057 174.863 176.870 0.085 0.000 1.032 18 L CA -2.234 52.689 54.840 0.138 0.000 0.805 18 L CB 0.464 42.595 42.059 0.120 0.000 1.253 18 L HN -0.280 nan 8.230 nan 0.000 0.452 19 P HA 0.027 nan 4.420 nan 0.000 0.270 19 P C -1.264 176.061 177.300 0.042 0.000 1.223 19 P CA -0.325 62.795 63.100 0.033 0.000 0.785 19 P CB 0.316 32.026 31.700 0.017 0.000 0.923 20 D N 0.659 121.083 120.400 0.040 0.000 2.531 20 D HA 0.004 4.644 4.640 0.000 0.000 0.239 20 D C 0.237 176.563 176.300 0.043 0.000 1.144 20 D CA 0.516 54.549 54.000 0.054 0.000 0.869 20 D CB -0.092 40.731 40.800 0.037 0.000 1.160 20 D HN 0.183 nan 8.370 nan 0.000 0.484 21 L N 1.897 123.159 121.223 0.066 0.000 2.483 21 L HA 0.114 4.454 4.340 0.000 0.000 0.276 21 L C 1.371 178.260 176.870 0.031 0.000 1.213 21 L CA -0.058 54.803 54.840 0.034 0.000 0.843 21 L CB 0.169 42.264 42.059 0.060 0.000 1.107 21 L HN 0.496 nan 8.230 nan 0.000 0.487 22 T N -2.697 111.860 114.554 0.005 0.000 2.902 22 T HA 0.157 4.508 4.350 0.000 0.000 0.280 22 T C 0.567 175.280 174.700 0.021 0.000 0.992 22 T CA -0.825 61.280 62.100 0.008 0.000 1.015 22 T CB 1.284 70.148 68.868 -0.006 0.000 1.044 22 T HN 0.502 nan 8.240 nan 0.000 0.520 23 D N -0.143 120.272 120.400 0.024 0.000 2.263 23 D HA -0.049 4.591 4.640 0.000 0.000 0.208 23 D C 1.866 178.185 176.300 0.033 0.000 0.971 23 D CA 0.685 54.708 54.000 0.037 0.000 0.867 23 D CB 0.026 40.845 40.800 0.032 0.000 0.929 23 D HN 0.573 nan 8.370 nan 0.000 0.492 24 E N 0.592 120.801 120.200 0.015 0.000 2.028 24 E HA -0.108 4.242 4.350 0.000 0.000 0.190 24 E C 1.961 178.556 176.600 -0.008 0.000 0.984 24 E CA 0.862 57.265 56.400 0.006 0.000 0.800 24 E CB -0.093 29.605 29.700 -0.004 0.000 0.758 24 E HN 0.408 nan 8.360 nan 0.000 0.448 25 Q N 0.034 119.816 119.800 -0.030 0.000 2.096 25 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 25 Q C 2.434 178.391 176.000 -0.073 0.000 0.982 25 Q CA 1.373 57.129 55.803 -0.078 0.000 0.850 25 Q CB -0.155 28.517 28.738 -0.110 0.000 0.901 25 Q HN 0.323 nan 8.270 nan 0.000 0.422 26 I N 0.819 121.390 120.570 0.001 0.000 2.179 26 I HA -0.273 3.897 4.170 0.000 0.000 0.242 26 I C 2.577 178.747 176.117 0.089 0.000 1.088 26 I CA 0.918 62.268 61.300 0.084 0.000 1.357 26 I CB -0.370 37.736 38.000 0.178 0.000 1.051 26 I HN 0.130 nan 8.210 nan 0.000 0.409 27 K N 1.743 122.184 120.400 0.070 0.000 2.089 27 K HA -0.238 4.082 4.320 0.000 0.000 0.210 27 K C 1.972 178.607 176.600 0.059 0.000 1.048 27 K CA 1.787 58.117 56.287 0.071 0.000 0.926 27 K CB -0.113 32.418 32.500 0.051 0.000 0.714 27 K HN 0.346 nan 8.250 nan 0.000 0.448 28 K N -0.025 120.388 120.400 0.022 0.000 2.062 28 K HA -0.099 4.221 4.320 0.000 0.000 0.205 28 K C 2.176 178.797 176.600 0.036 0.000 1.051 28 K CA 0.917 57.212 56.287 0.013 0.000 0.941 28 K CB -0.043 32.436 32.500 -0.036 0.000 0.719 28 K HN 0.129 nan 8.250 nan 0.000 0.440 29 Q N 0.779 120.570 119.800 -0.016 0.000 2.181 29 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 29 Q C 2.091 178.202 176.000 0.186 0.000 0.980 29 Q CA 1.229 57.029 55.803 -0.005 0.000 0.862 29 Q CB -0.206 28.350 28.738 -0.304 0.000 0.905 29 Q HN 0.431 nan 8.270 nan 0.000 0.429 30 I N 0.705 121.385 120.570 0.183 0.000 2.252 30 I HA -0.229 3.941 4.170 0.000 0.000 0.245 30 I C 1.728 177.936 176.117 0.151 0.000 1.102 30 I CA 0.953 62.372 61.300 0.199 0.000 1.385 30 I CB -0.287 37.815 38.000 0.170 0.000 1.064 30 I HN 0.078 nan 8.210 nan 0.000 0.414 31 D N 0.290 120.766 120.400 0.126 0.000 2.149 31 D HA -0.237 4.403 4.640 0.000 0.000 0.198 31 D C 1.912 178.280 176.300 0.114 0.000 0.990 31 D CA 1.407 55.467 54.000 0.100 0.000 0.839 31 D CB -0.157 40.692 40.800 0.082 0.000 0.948 31 D HN 0.372 nan 8.370 nan 0.000 0.460 32 Y N 1.262 121.586 120.300 0.041 0.000 2.114 32 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 32 Y C 2.408 178.344 175.900 0.060 0.000 1.143 32 Y CA 1.494 59.618 58.100 0.041 0.000 1.135 32 Y CB -0.410 38.071 38.460 0.035 0.000 0.980 32 Y HN -0.151 nan 8.280 nan 0.000 0.499 33 M N -0.322 119.287 119.600 0.016 0.000 2.108 33 M HA -0.242 4.238 4.480 0.000 0.000 0.261 33 M C 2.175 178.430 176.300 -0.076 0.000 1.066 33 M CA 2.007 57.273 55.300 -0.056 0.000 1.107 33 M CB -0.539 32.142 32.600 0.136 0.000 1.356 33 M HN 0.332 nan 8.290 nan 0.000 0.406 34 I N 0.092 120.657 120.570 -0.008 0.000 2.226 34 I HA -0.283 3.887 4.170 0.000 0.000 0.245 34 I C 2.690 178.783 176.117 -0.039 0.000 1.100 34 I CA 1.674 62.975 61.300 0.002 0.000 1.374 34 I CB -0.563 37.457 38.000 0.033 0.000 1.057 34 I HN 0.383 nan 8.210 nan 0.000 0.413 35 S N 0.537 116.193 115.700 -0.073 0.000 2.419 35 S HA -0.147 4.323 4.470 0.000 0.000 0.233 35 S C 1.718 176.238 174.600 -0.132 0.000 1.016 35 S CA 0.869 59.020 58.200 -0.083 0.000 0.974 35 S CB -0.314 62.848 63.200 -0.064 0.000 0.786 35 S HN 0.407 nan 8.310 nan 0.000 0.492 36 K N 0.566 120.828 120.400 -0.230 0.000 2.446 36 K HA 0.205 4.525 4.320 0.000 0.000 0.203 36 K C -0.477 176.057 176.600 -0.109 0.000 1.027 36 K CA -0.174 55.985 56.287 -0.213 0.000 1.166 36 K CB 0.128 32.407 32.500 -0.368 0.000 0.869 36 K HN 0.113 nan 8.250 nan 0.000 0.504 37 K N 0.698 121.060 120.400 -0.062 0.000 3.077 37 K HA -0.173 4.147 4.320 0.000 0.000 0.264 37 K C -0.585 176.028 176.600 0.022 0.000 1.008 37 K CA 0.558 56.841 56.287 -0.007 0.000 0.740 37 K CB -1.937 30.562 32.500 -0.002 0.000 1.273 37 K HN 0.243 nan 8.250 nan 0.000 0.477 38 L N -0.064 121.169 121.223 0.017 0.000 2.334 38 L HA 0.538 4.878 4.340 0.000 0.000 0.277 38 L C 0.862 177.807 176.870 0.125 0.000 1.075 38 L CA -0.912 53.967 54.840 0.065 0.000 0.804 38 L CB 1.340 43.422 42.059 0.039 0.000 1.174 38 L HN 0.235 nan 8.230 nan 0.000 0.438 39 A N 4.665 127.606 122.820 0.201 0.000 2.362 39 A HA 0.585 4.905 4.320 0.000 0.000 0.276 39 A C -0.261 177.369 177.584 0.076 0.000 1.153 39 A CA -0.280 51.862 52.037 0.176 0.000 0.813 39 A CB -0.076 19.101 19.000 0.295 0.000 1.081 39 A HN 0.630 nan 8.150 nan 0.000 0.507 40 I N 2.256 122.825 120.570 -0.001 0.000 2.392 40 I HA 0.600 4.770 4.170 0.000 0.000 0.295 40 I C 0.810 176.891 176.117 -0.059 0.000 0.985 40 I CA -0.232 61.072 61.300 0.006 0.000 1.221 40 I CB 2.078 40.108 38.000 0.050 0.000 1.366 40 I HN 0.711 nan 8.210 nan 0.000 0.467 41 G N 5.960 114.739 108.800 -0.036 0.000 2.642 41 G HA2 0.806 4.766 3.960 0.000 0.000 0.293 41 G HA3 0.806 4.766 3.960 0.000 0.000 0.293 41 G C -1.253 173.648 174.900 0.002 0.000 1.341 41 G CA -0.548 44.529 45.100 -0.038 0.000 0.916 41 G HN 0.451 nan 8.290 nan 0.000 0.474 42 I N 0.278 120.895 120.570 0.078 0.000 2.509 42 I HA 0.482 4.652 4.170 0.000 0.000 0.293 42 I C -0.513 175.723 176.117 0.198 0.000 1.020 42 I CA -0.598 60.778 61.300 0.127 0.000 1.088 42 I CB 2.454 40.586 38.000 0.221 0.000 1.267 42 I HN 0.444 nan 8.210 nan 0.000 0.430 43 E N 4.842 125.151 120.200 0.183 0.000 2.393 43 E HA 0.636 4.986 4.350 0.000 0.000 0.273 43 E C -1.857 175.051 176.600 0.513 0.000 0.918 43 E CA -0.848 55.701 56.400 0.249 0.000 0.773 43 E CB 3.197 32.962 29.700 0.107 0.000 1.275 43 E HN 0.517 nan 8.360 nan 0.000 0.451 44 Y N -2.013 118.590 120.300 0.505 0.000 2.624 44 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 44 Y C -1.028 174.988 175.900 0.193 0.000 1.155 44 Y CA -0.850 57.488 58.100 0.397 0.000 1.046 44 Y CB 1.442 39.982 38.460 0.133 0.000 1.316 44 Y HN 0.568 nan 8.280 nan 0.000 0.457 45 T N -0.889 113.723 114.554 0.097 0.000 2.775 45 T HA 0.364 4.714 4.350 0.000 0.000 0.320 45 T C -1.297 173.399 174.700 -0.006 0.000 1.597 45 T CA -0.763 61.315 62.100 -0.038 0.000 1.022 45 T CB 1.293 69.768 68.868 -0.656 0.000 1.485 45 T HN 1.059 nan 8.240 nan 0.000 0.494 46 N N -0.700 117.969 118.700 -0.053 0.000 2.351 46 N HA 0.282 5.023 4.740 0.000 0.000 0.254 46 N C -0.904 174.619 175.510 0.022 0.000 1.241 46 N CA -0.437 52.572 53.050 -0.069 0.000 0.883 46 N CB 0.600 38.880 38.487 -0.345 0.000 1.202 46 N HN 0.713 nan 8.380 nan 0.000 0.512 47 D N 0.884 121.211 120.400 -0.122 0.000 2.443 47 D HA 0.161 4.801 4.640 0.000 0.000 0.281 47 D C 0.154 176.341 176.300 -0.189 0.000 1.210 47 D CA -0.667 53.251 54.000 -0.137 0.000 0.875 47 D CB 0.203 40.927 40.800 -0.126 0.000 1.125 47 D HN 0.170 nan 8.370 nan 0.000 0.503 48 I N 0.125 120.582 120.570 -0.188 0.000 3.551 48 I HA 0.110 4.280 4.170 0.000 0.000 0.307 48 I C 1.047 177.231 176.117 0.112 0.000 1.215 48 I CA -0.336 60.834 61.300 -0.216 0.000 1.195 48 I CB -1.493 36.219 38.000 -0.481 0.000 0.998 48 I HN 0.315 nan 8.210 nan 0.000 0.510 49 H N 5.129 124.240 119.070 0.068 0.000 3.070 49 H HA 0.037 4.593 4.556 0.000 0.000 0.313 49 H C -1.319 174.043 175.328 0.056 0.000 0.997 49 H CA -1.457 54.665 56.048 0.122 0.000 1.438 49 H CB 1.195 30.953 29.762 -0.006 0.000 1.455 49 H HN 0.090 nan 8.280 nan 0.000 0.575 50 P HA -0.133 nan 4.420 nan 0.000 0.221 50 P C 0.477 177.898 177.300 0.201 0.000 1.145 50 P CA 1.088 64.235 63.100 0.078 0.000 0.795 50 P CB 0.489 32.111 31.700 -0.129 0.000 0.775 65 A N 1.098 123.868 122.820 -0.083 0.000 2.121 65 A HA 0.058 4.378 4.320 0.000 0.000 0.218 65 A C -0.172 177.071 177.584 -0.569 0.000 1.154 65 A CA 1.145 52.949 52.037 -0.388 0.000 0.679 65 A CB -0.287 18.324 19.000 -0.648 0.000 0.795 65 A HN 0.470 nan 8.150 nan 0.000 0.458 66 Y N -1.199 119.197 120.300 0.160 0.000 2.805 66 Y HA 0.374 4.924 4.550 0.000 0.000 0.339 66 Y C -0.595 175.450 175.900 0.242 0.000 1.012 66 Y CA -1.742 56.443 58.100 0.140 0.000 1.262 66 Y CB -0.057 38.440 38.460 0.061 0.000 1.100 66 Y HN 0.270 nan 8.280 nan 0.000 0.559 67 W N 1.813 123.131 121.300 0.029 0.000 2.126 67 W HA 0.242 4.902 4.660 0.000 0.000 0.346 67 W C 0.616 177.062 176.519 -0.121 0.000 1.279 67 W CA -0.927 56.393 57.345 -0.041 0.000 1.259 67 W CB 0.551 29.979 29.460 -0.054 0.000 1.133 67 W HN 0.288 nan 8.180 nan 0.000 0.592 68 E N 2.148 122.289 120.200 -0.099 0.000 2.413 68 E HA 0.068 4.418 4.350 0.000 0.000 0.263 68 E C 0.119 176.521 176.600 -0.329 0.000 1.015 68 E CA -0.102 56.098 56.400 -0.333 0.000 0.916 68 E CB 0.216 29.469 29.700 -0.744 0.000 0.947 68 E HN 0.386 nan 8.360 nan 0.000 0.440 69 I N -0.761 119.746 120.570 -0.105 0.000 2.396 69 I HA 0.261 4.431 4.170 0.000 0.000 0.292 69 I C 0.184 176.406 176.117 0.175 0.000 0.999 69 I CA -0.801 60.514 61.300 0.025 0.000 1.310 69 I CB 1.066 39.072 38.000 0.010 0.000 1.404 69 I HN 0.414 nan 8.210 nan 0.000 0.496 70 W N 8.653 130.017 121.300 0.106 0.000 2.247 70 W HA 0.441 5.101 4.660 0.000 0.000 0.394 70 W C 0.463 177.017 176.519 0.060 0.000 0.939 70 W CA 0.566 58.016 57.345 0.175 0.000 1.548 70 W CB 0.123 29.692 29.460 0.182 0.000 1.610 70 W HN 1.095 nan 8.180 nan 0.000 0.336 71 G N 3.149 111.755 108.800 -0.323 0.000 2.697 71 G HA2 -0.330 3.630 3.960 0.000 0.000 0.240 71 G HA3 -0.330 3.630 3.960 0.000 0.000 0.240 71 G C -1.155 173.654 174.900 -0.151 0.000 1.346 71 G CA -0.435 44.471 45.100 -0.323 0.000 0.887 71 G HN 0.564 nan 8.290 nan 0.000 0.569 72 L N 2.667 123.808 121.223 -0.136 0.000 2.456 72 L HA 0.634 4.974 4.340 0.000 0.000 0.257 72 L C -1.093 175.676 176.870 -0.167 0.000 1.162 72 L CA -1.417 53.355 54.840 -0.114 0.000 0.808 72 L CB 0.457 42.477 42.059 -0.066 0.000 1.136 72 L HN 0.643 nan 8.230 nan 0.000 0.466 73 P HA 0.144 nan 4.420 nan 0.000 0.278 73 P C -1.134 175.839 177.300 -0.546 0.000 1.238 73 P CA -0.553 62.298 63.100 -0.415 0.000 0.794 73 P CB 0.705 32.080 31.700 -0.542 0.000 0.955 74 L N 3.267 124.305 121.223 -0.308 0.000 2.407 74 L HA 0.148 4.488 4.340 0.000 0.000 0.282 74 L C 1.268 178.022 176.870 -0.192 0.000 1.110 74 L CA 0.423 55.161 54.840 -0.170 0.000 0.863 74 L CB -1.317 40.727 42.059 -0.024 0.000 1.207 74 L HN 0.283 nan 8.230 nan 0.000 0.454 75 F N 0.871 120.847 119.950 0.042 0.000 2.100 75 F HA 0.004 4.531 4.527 0.000 0.000 0.280 75 F C 1.363 177.189 175.800 0.043 0.000 1.276 75 F CA 0.485 58.510 58.000 0.043 0.000 1.109 75 F CB -0.243 38.776 39.000 0.030 0.000 0.982 75 F HN 0.435 nan 8.300 nan 0.000 0.506 76 D N 1.925 122.492 120.400 0.279 0.000 2.736 76 D HA 0.055 4.695 4.640 0.000 0.000 0.228 76 D C -0.486 175.880 176.300 0.109 0.000 1.077 76 D CA 0.306 54.395 54.000 0.150 0.000 1.096 76 D CB -0.354 40.508 40.800 0.104 0.000 1.138 76 D HN -0.137 nan 8.370 nan 0.000 0.461 77 V N 1.338 121.315 119.914 0.104 0.000 2.508 77 V HA 0.011 4.131 4.120 0.000 0.000 0.281 77 V C 1.456 177.589 176.094 0.064 0.000 1.041 77 V CA 0.346 62.693 62.300 0.080 0.000 1.016 77 V CB 1.485 33.354 31.823 0.078 0.000 0.984 77 V HN 0.319 nan 8.190 nan 0.000 0.478 78 T N 2.239 116.826 114.554 0.055 0.000 3.026 78 T HA 0.071 4.421 4.350 0.000 0.000 0.245 78 T C 0.376 175.102 174.700 0.044 0.000 1.004 78 T CA 0.145 62.271 62.100 0.045 0.000 1.069 78 T CB 0.143 69.032 68.868 0.036 0.000 1.005 78 T HN 0.742 nan 8.240 nan 0.000 0.472 79 D N 2.522 122.950 120.400 0.046 0.000 2.373 79 D HA 0.258 4.898 4.640 0.000 0.000 0.227 79 D C -1.447 174.890 176.300 0.062 0.000 1.091 79 D CA -2.489 51.539 54.000 0.046 0.000 0.840 79 D CB 1.675 42.495 40.800 0.034 0.000 1.060 79 D HN -0.029 nan 8.370 nan 0.000 0.502 80 P HA -0.231 nan 4.420 nan 0.000 0.217 80 P C 1.086 178.443 177.300 0.095 0.000 1.148 80 P CA 0.978 64.128 63.100 0.084 0.000 0.828 80 P CB 0.178 31.925 31.700 0.078 0.000 0.783 81 A N 0.665 123.535 122.820 0.083 0.000 1.978 81 A HA -0.085 4.236 4.320 0.000 0.000 0.220 81 A C 2.523 180.188 177.584 0.134 0.000 1.170 81 A CA 2.106 54.202 52.037 0.098 0.000 0.636 81 A CB -1.458 17.581 19.000 0.065 0.000 0.810 81 A HN 0.259 nan 8.150 nan 0.000 0.448 82 A N -0.633 122.250 122.820 0.106 0.000 1.933 82 A HA 0.009 4.329 4.320 0.000 0.000 0.218 82 A C 2.221 179.921 177.584 0.193 0.000 1.175 82 A CA 1.856 53.968 52.037 0.126 0.000 0.628 82 A CB -0.744 18.304 19.000 0.081 0.000 0.814 82 A HN 0.381 nan 8.150 nan 0.000 0.444 83 V N -0.259 119.748 119.914 0.155 0.000 2.302 83 V HA -0.138 3.982 4.120 0.000 0.000 0.243 83 V C 2.393 178.581 176.094 0.157 0.000 1.036 83 V CA 1.348 63.738 62.300 0.151 0.000 1.020 83 V CB -0.677 31.223 31.823 0.128 0.000 0.657 83 V HN 0.519 nan 8.190 nan 0.000 0.453 84 L N -0.529 120.785 121.223 0.151 0.000 2.187 84 L HA -0.186 4.154 4.340 0.000 0.000 0.213 84 L C 2.237 179.188 176.870 0.136 0.000 1.100 84 L CA 2.088 57.004 54.840 0.127 0.000 0.765 84 L CB -1.079 41.052 42.059 0.119 0.000 0.904 84 L HN 0.412 nan 8.230 nan 0.000 0.437 85 F N 1.129 121.111 119.950 0.055 0.000 2.051 85 F HA -0.198 4.329 4.527 0.000 0.000 0.296 85 F C 2.473 178.317 175.800 0.074 0.000 1.122 85 F CA 1.631 59.665 58.000 0.056 0.000 1.201 85 F CB -0.136 38.901 39.000 0.062 0.000 0.978 85 F HN 0.089 nan 8.300 nan 0.000 0.472 86 E N 0.725 120.979 120.200 0.090 0.000 2.118 86 E HA -0.212 4.138 4.350 0.000 0.000 0.195 86 E C 2.505 179.055 176.600 -0.083 0.000 0.992 86 E CA 1.560 58.019 56.400 0.099 0.000 0.804 86 E CB -0.635 29.258 29.700 0.322 0.000 0.741 86 E HN 0.527 nan 8.360 nan 0.000 0.458 87 I N 1.156 121.685 120.570 -0.069 0.000 2.163 87 I HA -0.322 3.848 4.170 0.000 0.000 0.243 87 I C 1.715 177.683 176.117 -0.249 0.000 1.085 87 I CA 1.377 62.590 61.300 -0.146 0.000 1.347 87 I CB -0.328 37.646 38.000 -0.043 0.000 1.044 87 I HN 0.089 nan 8.210 nan 0.000 0.408 88 N N 0.460 119.028 118.700 -0.221 0.000 2.354 88 N HA -0.032 4.708 4.740 0.000 0.000 0.179 88 N C 1.861 177.164 175.510 -0.345 0.000 1.021 88 N CA 0.969 53.874 53.050 -0.242 0.000 0.887 88 N CB -0.095 38.294 38.487 -0.165 0.000 0.974 88 N HN 0.309 nan 8.380 nan 0.000 0.437 89 A N 0.117 122.673 122.820 -0.440 0.000 1.902 89 A HA -0.177 4.143 4.320 0.000 0.000 0.217 89 A C 2.445 179.695 177.584 -0.556 0.000 1.181 89 A CA 1.178 52.977 52.037 -0.398 0.000 0.623 89 A CB -1.212 17.618 19.000 -0.283 0.000 0.818 89 A HN 0.527 nan 8.150 nan 0.000 0.443 90 C N -0.408 118.300 119.300 -0.986 0.000 2.453 90 C HA -0.054 4.406 4.460 0.000 0.000 0.277 90 C C 2.868 177.322 174.990 -0.894 0.000 1.262 90 C CA 1.234 59.266 59.018 -1.644 0.000 1.718 90 C CB -1.337 25.355 27.740 -1.746 0.000 2.031 90 C HN 0.653 nan 8.230 nan 0.000 0.480 91 R N 0.532 120.693 120.500 -0.565 0.000 2.096 91 R HA -0.154 4.186 4.340 0.000 0.000 0.240 91 R C 2.511 178.620 176.300 -0.318 0.000 1.139 91 R CA 1.675 57.558 56.100 -0.361 0.000 0.952 91 R CB -0.438 29.718 30.300 -0.240 0.000 0.854 91 R HN 0.450 nan 8.270 nan 0.000 0.436 92 K N 0.716 120.934 120.400 -0.304 0.000 2.097 92 K HA -0.087 4.233 4.320 0.000 0.000 0.206 92 K C 1.681 178.147 176.600 -0.224 0.000 1.049 92 K CA 1.700 57.857 56.287 -0.217 0.000 0.933 92 K CB -0.032 32.360 32.500 -0.180 0.000 0.717 92 K HN 0.220 nan 8.250 nan 0.000 0.442 93 A N 0.481 123.101 122.820 -0.334 0.000 2.178 93 A HA 0.074 4.394 4.320 0.000 0.000 0.211 93 A C 0.872 178.206 177.584 -0.417 0.000 1.157 93 A CA 0.258 52.114 52.037 -0.301 0.000 0.780 93 A CB 0.232 19.088 19.000 -0.239 0.000 0.828 93 A HN 0.100 nan 8.150 nan 0.000 0.476 94 R N -0.377 119.813 120.500 -0.517 0.000 2.711 94 R HA 0.275 4.615 4.340 0.000 0.000 0.350 94 R C 0.629 176.817 176.300 -0.186 0.000 1.146 94 R CA 0.413 56.157 56.100 -0.592 0.000 1.190 94 R CB -0.692 28.936 30.300 -1.120 0.000 1.312 94 R HN 0.340 nan 8.270 nan 0.000 0.635 95 S N 2.274 117.908 115.700 -0.111 0.000 2.412 95 S HA -0.236 4.234 4.470 0.000 0.000 0.246 95 S C 1.255 175.847 174.600 -0.012 0.000 1.073 95 S CA 2.265 60.429 58.200 -0.060 0.000 1.186 95 S CB -0.234 62.944 63.200 -0.036 0.000 1.084 95 S HN 0.595 nan 8.310 nan 0.000 0.434 96 N N 1.018 119.771 118.700 0.089 0.000 2.802 96 N HA 0.279 5.019 4.740 0.000 0.000 0.288 96 N C -0.970 174.460 175.510 -0.133 0.000 1.268 96 N CA -0.024 53.011 53.050 -0.025 0.000 1.035 96 N CB -0.527 37.956 38.487 -0.006 0.000 1.353 96 N HN 0.229 nan 8.380 nan 0.000 0.522 97 F N -0.308 119.469 119.950 -0.288 0.000 2.611 97 F HA 0.429 4.956 4.527 0.000 0.000 0.324 97 F C -0.007 175.595 175.800 -0.330 0.000 1.061 97 F CA -1.323 56.520 58.000 -0.263 0.000 0.954 97 F CB 0.914 39.857 39.000 -0.095 0.000 1.301 97 F HN -0.138 nan 8.300 nan 0.000 0.482 98 Y N 2.122 122.382 120.300 -0.066 0.000 2.309 98 Y HA 0.533 5.083 4.550 0.000 0.000 0.327 98 Y C 0.099 176.112 175.900 0.187 0.000 1.172 98 Y CA 0.061 58.140 58.100 -0.035 0.000 1.280 98 Y CB 0.668 39.024 38.460 -0.173 0.000 1.234 98 Y HN 0.186 nan 8.280 nan 0.000 0.512 99 I N 4.180 124.964 120.570 0.356 0.000 2.582 99 I HA 0.430 4.600 4.170 0.000 0.000 0.292 99 I C -0.962 175.326 176.117 0.285 0.000 1.066 99 I CA -1.060 60.439 61.300 0.332 0.000 1.053 99 I CB 2.267 40.317 38.000 0.083 0.000 1.241 99 I HN 0.545 nan 8.210 nan 0.000 0.421 100 K N 4.396 124.916 120.400 0.200 0.000 2.482 100 K HA 0.827 5.147 4.320 0.000 0.000 0.257 100 K C -1.867 174.594 176.600 -0.232 0.000 0.969 100 K CA -0.817 55.422 56.287 -0.081 0.000 0.842 100 K CB 2.655 35.013 32.500 -0.236 0.000 1.359 100 K HN 0.291 nan 8.250 nan 0.000 0.441 101 V N 1.788 121.385 119.914 -0.528 0.000 2.448 101 V HA 0.384 4.504 4.120 0.000 0.000 0.295 101 V C -0.727 175.113 176.094 -0.423 0.000 1.025 101 V CA -0.839 61.149 62.300 -0.520 0.000 0.859 101 V CB 1.558 32.913 31.823 -0.780 0.000 0.988 101 V HN 0.598 nan 8.190 nan 0.000 0.431 102 V N 3.140 122.945 119.914 -0.182 0.000 2.581 102 V HA 0.790 4.910 4.120 0.000 0.000 0.303 102 V C 0.613 176.732 176.094 0.041 0.000 1.041 102 V CA -0.377 61.880 62.300 -0.072 0.000 0.907 102 V CB 2.106 33.881 31.823 -0.080 0.000 0.994 102 V HN 0.965 nan 8.190 nan 0.000 0.442 103 G N 2.844 111.709 108.800 0.108 0.000 2.468 103 G HA2 0.581 4.541 3.960 0.000 0.000 0.315 103 G HA3 0.581 4.541 3.960 0.000 0.000 0.315 103 G C -1.301 173.698 174.900 0.164 0.000 1.203 103 G CA -0.279 44.908 45.100 0.144 0.000 0.962 103 G HN 0.459 nan 8.290 nan 0.000 0.476 104 F N 2.950 122.916 119.950 0.026 0.000 2.422 104 F HA 0.703 5.230 4.527 0.000 0.000 0.333 104 F C 0.304 176.131 175.800 0.045 0.000 1.095 104 F CA -0.720 57.299 58.000 0.033 0.000 1.038 104 F CB 2.329 41.352 39.000 0.039 0.000 1.156 104 F HN 0.397 nan 8.300 nan 0.000 0.483 105 S N 3.088 118.364 115.700 -0.707 0.000 2.473 105 S HA 0.487 4.957 4.470 0.000 0.000 0.307 105 S C -0.875 173.363 174.600 -0.603 0.000 1.094 105 S CA -0.608 57.325 58.200 -0.445 0.000 1.070 105 S CB 1.001 64.025 63.200 -0.294 0.000 1.019 105 S HN 0.603 nan 8.310 nan 0.000 0.480 106 S N 4.152 119.758 115.700 -0.157 0.000 2.921 106 S HA 0.324 4.795 4.470 0.000 0.000 0.244 106 S C 1.638 176.218 174.600 -0.035 0.000 1.291 106 S CA -0.210 57.986 58.200 -0.008 0.000 1.010 106 S CB 0.123 63.413 63.200 0.150 0.000 1.255 106 S HN 1.097 nan 8.310 nan 0.000 0.492 107 G N 2.638 111.420 108.800 -0.030 0.000 4.453 107 G HA2 -0.366 3.594 3.960 0.000 0.000 0.254 107 G HA3 -0.366 3.594 3.960 0.000 0.000 0.254 107 G C 0.939 175.812 174.900 -0.046 0.000 1.103 107 G CA 1.956 47.038 45.100 -0.031 0.000 0.765 107 G HN 0.610 nan 8.290 nan 0.000 0.838 108 I N -0.553 119.971 120.570 -0.075 0.000 2.522 108 I HA 0.181 4.351 4.170 0.000 0.000 0.240 108 I C 1.409 177.433 176.117 -0.155 0.000 1.078 108 I CA 0.587 61.818 61.300 -0.115 0.000 1.422 108 I CB -0.620 37.287 38.000 -0.154 0.000 1.188 108 I HN 0.276 nan 8.210 nan 0.000 0.442 109 E N 1.027 121.092 120.200 -0.224 0.000 2.202 109 E HA -0.219 4.131 4.350 0.000 0.000 0.214 109 E C -0.049 176.386 176.600 -0.275 0.000 1.303 109 E CA 0.563 56.825 56.400 -0.229 0.000 0.714 109 E CB -0.921 28.791 29.700 0.020 0.000 1.130 109 E HN 0.368 nan 8.360 nan 0.000 0.356 110 S N -1.649 113.660 115.700 -0.653 0.000 2.703 110 S HA 0.389 4.859 4.470 0.000 0.000 0.273 110 S C -0.613 173.772 174.600 -0.359 0.000 1.178 110 S CA -0.508 57.523 58.200 -0.281 0.000 0.838 110 S CB 1.899 65.062 63.200 -0.062 0.000 1.178 110 S HN 0.051 nan 8.310 nan 0.000 0.494 111 T N 2.378 116.940 114.554 0.014 0.000 2.884 111 T HA 0.397 4.747 4.350 0.000 0.000 0.298 111 T C 0.981 175.666 174.700 -0.026 0.000 0.998 111 T CA 0.152 62.279 62.100 0.045 0.000 1.124 111 T CB 0.148 69.061 68.868 0.073 0.000 0.931 111 T HN 0.613 nan 8.240 nan 0.000 0.531 112 I N 1.093 121.660 120.570 -0.006 0.000 4.147 112 I HA 0.625 4.795 4.170 0.000 0.000 0.329 112 I C -0.111 176.043 176.117 0.062 0.000 1.424 112 I CA -0.197 61.108 61.300 0.009 0.000 1.127 112 I CB 0.431 38.432 38.000 0.001 0.000 1.128 112 I HN 0.466 nan 8.210 nan 0.000 0.417 113 I N 0.334 120.948 120.570 0.075 0.000 2.739 113 I HA 0.384 4.554 4.170 0.000 0.000 0.288 113 I C -1.870 174.313 176.117 0.110 0.000 1.582 113 I CA -0.175 61.194 61.300 0.115 0.000 1.035 113 I CB 2.132 40.282 38.000 0.249 0.000 1.432 113 I HN 0.026 nan 8.210 nan 0.000 0.444 114 S N 7.142 122.896 115.700 0.090 0.000 2.614 114 S HA 0.646 5.116 4.470 0.000 0.000 0.259 114 S C -1.342 173.294 174.600 0.060 0.000 1.118 114 S CA -0.511 57.685 58.200 -0.006 0.000 1.065 114 S CB 0.483 63.611 63.200 -0.119 0.000 1.121 114 S HN 0.521 nan 8.310 nan 0.000 0.458 115 F N 3.238 123.175 119.950 -0.022 0.000 2.561 115 F HA 0.768 5.295 4.527 0.000 0.000 0.321 115 F C -0.587 175.264 175.800 0.085 0.000 1.065 115 F CA -1.562 56.462 58.000 0.042 0.000 0.934 115 F CB 0.586 39.694 39.000 0.179 0.000 1.215 115 F HN 0.195 nan 8.300 nan 0.000 0.471 116 I N 3.214 123.933 120.570 0.248 0.000 2.416 116 I HA 0.155 4.325 4.170 0.000 0.000 0.288 116 I C 0.819 177.071 176.117 0.226 0.000 1.051 116 I CA -0.368 61.056 61.300 0.208 0.000 1.375 116 I CB 1.335 39.492 38.000 0.263 0.000 1.407 116 I HN 0.810 nan 8.210 nan 0.000 0.516 117 V N 2.408 122.398 119.914 0.128 0.000 3.159 117 V HA 0.492 4.612 4.120 0.000 0.000 0.333 117 V C 0.199 176.328 176.094 0.058 0.000 1.424 117 V CA -0.243 62.125 62.300 0.114 0.000 1.125 117 V CB -0.081 31.775 31.823 0.054 0.000 1.075 117 V HN 0.860 nan 8.190 nan 0.000 0.482 118 N N 1.319 120.057 118.700 0.063 0.000 3.186 118 N HA 0.341 5.081 4.740 0.000 0.000 0.230 118 N C -1.566 173.895 175.510 -0.082 0.000 1.062 118 N CA -0.267 52.773 53.050 -0.016 0.000 1.084 118 N CB 2.435 40.892 38.487 -0.051 0.000 1.662 118 N HN 0.474 nan 8.380 nan 0.000 0.627 119 R N 1.901 122.283 120.500 -0.196 0.000 2.807 119 R HA 0.615 4.955 4.340 0.000 0.000 0.276 119 R C -2.232 173.774 176.300 -0.489 0.000 0.979 119 R CA -1.422 54.390 56.100 -0.481 0.000 0.928 119 R CB 2.094 32.229 30.300 -0.275 0.000 1.191 119 R HN 0.357 nan 8.270 nan 0.000 0.471 120 P HA 0.075 nan 4.420 nan 0.000 0.274 120 P C -0.360 176.795 177.300 -0.240 0.000 1.246 120 P CA -0.344 62.463 63.100 -0.490 0.000 0.795 120 P CB 0.900 32.123 31.700 -0.795 0.000 1.006 121 K N -0.574 119.768 120.400 -0.097 0.000 2.074 121 K HA -0.156 4.164 4.320 0.000 0.000 0.209 121 K C 1.219 177.865 176.600 0.078 0.000 1.048 121 K CA 1.444 57.726 56.287 -0.008 0.000 0.926 121 K CB -0.208 32.304 32.500 0.021 0.000 0.713 121 K HN 0.605 nan 8.250 nan 0.000 0.444 122 H N -0.144 118.925 119.070 -0.001 0.000 2.865 122 H HA 0.208 4.764 4.556 0.000 0.000 0.362 122 H C -1.766 173.642 175.328 0.133 0.000 1.114 122 H CA -0.558 55.514 56.048 0.040 0.000 1.208 122 H CB 2.245 32.025 29.762 0.030 0.000 1.727 122 H HN -0.120 nan 8.280 nan 0.000 0.534 123 E N 5.743 125.625 120.200 -0.530 0.000 2.145 123 E HA 0.331 4.681 4.350 0.000 0.000 0.262 123 E C -2.173 174.131 176.600 -0.494 0.000 0.883 123 E CA -2.379 53.857 56.400 -0.273 0.000 0.748 123 E CB 1.811 31.501 29.700 -0.018 0.000 1.140 123 E HN 0.424 nan 8.360 nan 0.000 0.417 124 P HA 0.090 nan 4.420 nan 0.000 0.217 124 P C 0.114 177.417 177.300 0.005 0.000 1.150 124 P CA 1.294 64.320 63.100 -0.124 0.000 0.832 124 P CB 0.174 31.866 31.700 -0.013 0.000 0.787 125 G N -2.058 106.694 108.800 -0.080 0.000 2.500 125 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 125 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 125 G C -1.042 173.702 174.900 -0.261 0.000 1.283 125 G CA -0.893 44.138 45.100 -0.115 0.000 0.960 125 G HN 0.057 nan 8.290 nan 0.000 0.528 126 F N 0.436 120.423 119.950 0.062 0.000 2.575 126 F HA 0.724 5.252 4.527 0.000 0.000 0.330 126 F C 0.437 176.078 175.800 -0.266 0.000 1.056 126 F CA -0.857 57.045 58.000 -0.163 0.000 0.964 126 F CB 1.976 40.887 39.000 -0.148 0.000 1.258 126 F HN 0.648 nan 8.300 nan 0.000 0.484 127 N N 0.826 119.365 118.700 -0.268 0.000 2.417 127 N HA 0.571 5.311 4.740 0.000 0.000 0.300 127 N C -1.961 173.592 175.510 0.071 0.000 1.102 127 N CA -0.469 52.481 53.050 -0.166 0.000 0.886 127 N CB 1.484 39.824 38.487 -0.245 0.000 1.203 127 N HN 0.576 nan 8.380 nan 0.000 0.496 128 L N 3.243 124.536 121.223 0.117 0.000 2.372 128 L HA 0.540 4.880 4.340 0.000 0.000 0.273 128 L C -1.283 175.671 176.870 0.140 0.000 0.989 128 L CA -0.430 54.492 54.840 0.135 0.000 0.841 128 L CB 1.024 43.167 42.059 0.139 0.000 1.225 128 L HN 0.527 nan 8.230 nan 0.000 0.414 129 M N 4.566 124.246 119.600 0.133 0.000 2.249 129 M HA 0.440 4.920 4.480 0.000 0.000 0.351 129 M C -0.184 176.139 176.300 0.038 0.000 1.180 129 M CA 0.050 55.400 55.300 0.083 0.000 1.127 129 M CB 1.139 33.782 32.600 0.071 0.000 1.546 129 M HN 0.457 nan 8.290 nan 0.000 0.461 130 R N 1.858 122.339 120.500 -0.032 0.000 2.402 130 R HA 0.233 4.573 4.340 0.000 0.000 0.290 130 R C -0.384 175.824 176.300 -0.154 0.000 1.321 130 R CA -0.360 55.637 56.100 -0.172 0.000 1.283 130 R CB 1.257 31.483 30.300 -0.123 0.000 1.111 130 R HN 0.610 nan 8.270 nan 0.000 0.578 131 Q N 3.002 122.704 119.800 -0.163 0.000 2.307 131 Q HA 0.070 4.410 4.340 0.000 0.000 0.259 131 Q C -0.752 175.171 176.000 -0.130 0.000 0.998 131 Q CA 0.043 55.782 55.803 -0.108 0.000 0.923 131 Q CB 0.850 29.546 28.738 -0.071 0.000 1.196 131 Q HN 0.446 nan 8.270 nan 0.000 0.416 132 E N 3.763 123.907 120.200 -0.093 0.000 2.257 132 E HA 0.010 4.360 4.350 0.000 0.000 0.278 132 E C -0.780 175.786 176.600 -0.058 0.000 1.049 132 E CA -0.003 56.348 56.400 -0.081 0.000 0.876 132 E CB 0.908 30.574 29.700 -0.056 0.000 1.035 132 E HN 0.564 nan 8.360 nan 0.000 0.419 133 D N 2.075 122.442 120.400 -0.056 0.000 2.443 133 D HA 0.141 4.781 4.640 0.000 0.000 0.249 133 D C -0.570 175.716 176.300 -0.023 0.000 1.218 133 D CA -0.494 53.485 54.000 -0.035 0.000 1.108 133 D CB 0.704 41.484 40.800 -0.033 0.000 1.197 133 D HN 0.095 nan 8.370 nan 0.000 0.600 134 K N 0.445 120.836 120.400 -0.015 0.000 2.448 134 K HA 0.229 4.550 4.320 0.000 0.000 0.278 134 K C 0.637 177.233 176.600 -0.008 0.000 1.009 134 K CA 0.120 56.402 56.287 -0.008 0.000 0.995 134 K CB 0.658 33.156 32.500 -0.003 0.000 0.917 134 K HN 0.386 nan 8.250 nan 0.000 0.481 135 S N 1.681 117.377 115.700 -0.006 0.000 4.137 135 S HA -0.251 4.219 4.470 0.000 0.000 0.550 135 S C 0.977 175.573 174.600 -0.006 0.000 1.887 135 S CA 1.463 59.661 58.200 -0.004 0.000 4.230 135 S CB -0.594 62.606 63.200 0.001 0.000 0.378 135 S HN 0.725 nan 8.310 nan 0.000 0.490 136 R N 2.007 122.506 120.500 -0.001 0.000 2.362 136 R HA 0.455 4.795 4.340 0.000 0.000 0.227 136 R C 0.170 176.468 176.300 -0.003 0.000 0.905 136 R CA 0.056 56.155 56.100 -0.001 0.000 1.067 136 R CB -0.207 30.098 30.300 0.009 0.000 1.078 136 R HN 0.404 nan 8.270 nan 0.000 0.516 137 S N 0.551 116.248 115.700 -0.005 0.000 2.576 137 S HA 0.394 4.864 4.470 0.000 0.000 0.276 137 S C 0.366 174.933 174.600 -0.054 0.000 1.339 137 S CA -0.072 58.125 58.200 -0.006 0.000 1.039 137 S CB 1.023 64.225 63.200 0.004 0.000 0.902 137 S HN 0.080 nan 8.310 nan 0.000 0.516 138 I N 2.194 122.707 120.570 -0.094 0.000 2.582 138 I HA 0.350 4.520 4.170 0.000 0.000 0.292 138 I C -0.425 175.521 176.117 -0.285 0.000 1.066 138 I CA -0.848 60.283 61.300 -0.281 0.000 1.053 138 I CB 1.809 39.454 38.000 -0.590 0.000 1.241 138 I HN 0.283 nan 8.210 nan 0.000 0.421 139 K N 5.998 126.258 120.400 -0.234 0.000 2.281 139 K HA 0.408 4.728 4.320 0.000 0.000 0.272 139 K C -1.222 175.295 176.600 -0.140 0.000 1.048 139 K CA -0.509 55.725 56.287 -0.089 0.000 0.898 139 K CB 1.101 33.580 32.500 -0.035 0.000 1.128 139 K HN 0.353 nan 8.250 nan 0.000 0.460 140 Y N 0.449 120.760 120.300 0.018 0.000 2.307 140 Y HA 0.227 4.777 4.550 0.000 0.000 0.324 140 Y C 0.843 176.765 175.900 0.035 0.000 1.238 140 Y CA -0.077 58.036 58.100 0.023 0.000 1.280 140 Y CB 1.452 39.919 38.460 0.013 0.000 1.248 140 Y HN 0.340 nan 8.280 nan 0.000 0.508 141 T N 3.661 118.340 114.554 0.208 0.000 3.011 141 T HA 0.486 4.836 4.350 0.000 0.000 0.303 141 T C -0.747 174.056 174.700 0.173 0.000 0.997 141 T CA -0.582 61.618 62.100 0.167 0.000 1.007 141 T CB 0.541 69.482 68.868 0.122 0.000 1.017 141 T HN 0.363 nan 8.240 nan 0.000 0.443 142 I N 3.365 124.042 120.570 0.179 0.000 2.392 142 I HA 0.456 4.626 4.170 0.000 0.000 0.295 142 I C -0.133 176.122 176.117 0.230 0.000 0.985 142 I CA -0.711 60.644 61.300 0.092 0.000 1.221 142 I CB 1.145 39.037 38.000 -0.181 0.000 1.366 142 I HN 0.534 nan 8.210 nan 0.000 0.467 143 H N 4.251 123.366 119.070 0.076 0.000 3.026 143 H HA 0.224 4.780 4.556 0.000 0.000 0.352 143 H C -0.836 174.455 175.328 -0.062 0.000 1.090 143 H CA -0.512 55.541 56.048 0.007 0.000 1.268 143 H CB 2.304 31.934 29.762 -0.220 0.000 1.816 143 H HN 0.655 nan 8.280 nan 0.000 0.518 144 S N 3.423 118.981 115.700 -0.236 0.000 2.564 144 S HA 0.035 4.506 4.470 0.000 0.000 0.278 144 S C 0.975 175.420 174.600 -0.257 0.000 1.333 144 S CA -0.343 57.607 58.200 -0.418 0.000 1.048 144 S CB 0.493 63.397 63.200 -0.493 0.000 0.900 144 S HN 0.589 nan 8.310 nan 0.000 0.505 145 Y N 1.161 121.446 120.300 -0.025 0.000 2.274 145 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 145 Y C 2.600 178.538 175.900 0.063 0.000 1.145 145 Y CA 1.418 59.628 58.100 0.183 0.000 1.203 145 Y CB -0.090 38.414 38.460 0.072 0.000 0.984 145 Y HN 0.645 nan 8.280 nan 0.000 0.533 146 E N -0.440 119.730 120.200 -0.049 0.000 2.204 146 E HA -0.126 4.224 4.350 0.000 0.000 0.194 146 E C 2.093 178.607 176.600 -0.143 0.000 0.989 146 E CA 0.898 57.162 56.400 -0.227 0.000 0.824 146 E CB -0.286 29.003 29.700 -0.686 0.000 0.756 146 E HN 0.287 nan 8.360 nan 0.000 0.477 147 S N 0.144 115.744 115.700 -0.167 0.000 2.555 147 S HA -0.052 4.418 4.470 0.000 0.000 0.230 147 S C 1.142 175.743 174.600 0.001 0.000 0.978 147 S CA 0.196 58.292 58.200 -0.174 0.000 0.934 147 S CB -0.219 62.695 63.200 -0.476 0.000 0.766 147 S HN 0.345 nan 8.310 nan 0.000 0.533 148 Y N 1.410 121.798 120.300 0.146 0.000 2.490 148 Y HA 0.199 4.749 4.550 0.000 0.000 0.281 148 Y C 0.667 176.599 175.900 0.053 0.000 1.174 148 Y CA 0.107 58.282 58.100 0.125 0.000 1.295 148 Y CB 0.152 38.679 38.460 0.112 0.000 1.062 148 Y HN 0.040 nan 8.280 nan 0.000 0.522 149 K N 0.864 121.342 120.400 0.129 0.000 2.328 149 K HA 0.331 4.651 4.320 0.000 0.000 0.246 149 K C -2.750 173.865 176.600 0.025 0.000 0.955 149 K CA -2.264 54.058 56.287 0.058 0.000 0.817 149 K CB 1.421 33.924 32.500 0.004 0.000 1.208 149 K HN -0.240 nan 8.250 nan 0.000 0.432 150 P HA -0.015 nan 4.420 nan 0.000 0.269 150 P C -0.065 177.239 177.300 0.007 0.000 1.215 150 P CA 0.193 63.307 63.100 0.023 0.000 0.780 150 P CB 0.737 32.455 31.700 0.029 0.000 0.898 151 E N 0.950 121.162 120.200 0.021 0.000 2.114 151 E HA -0.247 4.103 4.350 0.000 0.000 0.199 151 E C 1.322 177.938 176.600 0.026 0.000 1.008 151 E CA 1.849 58.263 56.400 0.023 0.000 0.810 151 E CB -0.155 29.597 29.700 0.087 0.000 0.739 151 E HN 0.621 nan 8.360 nan 0.000 0.456 152 D N -0.047 120.384 120.400 0.051 0.000 2.371 152 D HA -0.145 4.495 4.640 0.000 0.000 0.221 152 D C 0.803 177.119 176.300 0.025 0.000 0.986 152 D CA 0.742 54.777 54.000 0.060 0.000 0.899 152 D CB -0.082 40.757 40.800 0.064 0.000 0.902 152 D HN 0.262 nan 8.370 nan 0.000 0.530 153 E N -0.298 119.900 120.200 -0.004 0.000 2.538 153 E HA 0.161 4.511 4.350 0.000 0.000 0.207 153 E C -0.009 176.551 176.600 -0.067 0.000 1.002 153 E CA -0.387 56.000 56.400 -0.021 0.000 0.952 153 E CB 0.731 30.424 29.700 -0.013 0.000 1.031 153 E HN 0.148 nan 8.360 nan 0.000 0.476 154 R N 0.747 121.186 120.500 -0.102 0.000 2.390 154 R HA 0.286 4.626 4.340 0.000 0.000 0.291 154 R C -0.560 175.658 176.300 -0.137 0.000 1.070 154 R CA -0.340 55.629 56.100 -0.218 0.000 1.014 154 R CB 0.326 30.488 30.300 -0.230 0.000 1.007 154 R HN 0.010 nan 8.270 nan 0.000 0.466 155 Y N 0.000 120.228 120.300 -0.121 0.000 2.660 155 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 155 Y CA 0.000 58.034 58.100 -0.110 0.000 1.940 155 Y CB 0.000 38.346 38.460 -0.189 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758