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 1i06_1_A DATA FIRST_RESID 19 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEN DATA SEQUENCE SLVLKFHTVR DEECSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANR 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.643 176.600 0.072 0.000 1.382 19 E CA 0.000 56.471 56.400 0.118 0.000 0.976 19 E CB 0.000 29.800 29.700 0.166 0.000 0.812 20 E N -0.322 119.907 120.200 0.049 0.000 2.195 20 E HA 0.823 5.171 4.350 -0.003 0.000 0.271 20 E C -0.289 176.301 176.600 -0.016 0.000 0.923 20 E CA -0.755 55.632 56.400 -0.022 0.000 0.790 20 E CB 2.176 31.916 29.700 0.067 0.000 1.155 20 E HN 1.015 nan 8.360 nan 0.000 0.402 21 A N 1.577 124.333 122.820 -0.106 0.000 2.594 21 A HA 0.658 4.976 4.320 -0.003 0.000 0.291 21 A C -1.140 176.418 177.584 -0.043 0.000 1.105 21 A CA -0.652 51.392 52.037 0.011 0.000 0.694 21 A CB 2.156 21.273 19.000 0.195 0.000 1.291 21 A HN 0.400 nan 8.150 nan 0.000 0.410 22 S N -0.647 115.022 115.700 -0.052 0.000 2.503 22 S HA 0.495 4.963 4.470 -0.003 0.000 0.301 22 S C 1.197 175.480 174.600 -0.529 0.000 1.087 22 S CA 0.247 58.323 58.200 -0.206 0.000 1.042 22 S CB 1.399 64.540 63.200 -0.099 0.000 1.043 22 S HN 1.764 nan 8.310 nan 0.000 0.489 23 S N 2.872 118.031 115.700 -0.902 0.000 2.474 23 S HA -0.070 4.398 4.470 -0.003 0.000 0.235 23 S C 1.446 175.764 174.600 -0.469 0.000 0.997 23 S CA 1.459 58.815 58.200 -1.407 0.000 0.949 23 S CB -0.631 62.045 63.200 -0.873 0.000 0.766 23 S HN 0.698 nan 8.310 nan 0.000 0.517 24 T N 1.475 115.865 114.554 -0.272 0.000 3.043 24 T HA 0.277 4.625 4.350 -0.003 0.000 0.263 24 T C 1.033 175.703 174.700 -0.050 0.000 1.094 24 T CA 0.669 62.698 62.100 -0.118 0.000 1.127 24 T CB -0.493 68.319 68.868 -0.094 0.000 0.905 24 T HN 0.640 nan 8.240 nan 0.000 0.490 25 G N 0.187 108.967 108.800 -0.035 0.000 2.616 25 G HA2 0.298 4.256 3.960 -0.003 0.000 0.268 25 G HA3 0.298 4.256 3.960 -0.003 0.000 0.268 25 G C 0.636 175.589 174.900 0.089 0.000 1.213 25 G CA -0.472 44.649 45.100 0.035 0.000 0.926 25 G HN 0.067 nan 8.290 nan 0.000 0.523 26 R N -0.751 119.800 120.500 0.085 0.000 2.161 26 R HA -0.005 4.333 4.340 -0.003 0.000 0.213 26 R C 2.136 178.509 176.300 0.122 0.000 1.055 26 R CA 1.245 57.399 56.100 0.091 0.000 0.996 26 R CB -0.325 30.011 30.300 0.059 0.000 0.901 26 R HN 0.801 nan 8.270 nan 0.000 0.456 27 N N -1.036 117.749 118.700 0.141 0.000 2.370 27 N HA -0.052 4.686 4.740 -0.003 0.000 0.198 27 N C -0.438 175.219 175.510 0.246 0.000 1.156 27 N CA -0.377 52.766 53.050 0.154 0.000 0.839 27 N CB -0.010 38.555 38.487 0.131 0.000 0.989 27 N HN -0.057 nan 8.380 nan 0.000 0.468 28 F N 2.579 122.593 119.950 0.107 0.000 2.495 28 F HA 0.155 4.681 4.527 -0.002 0.000 0.365 28 F C 0.123 176.011 175.800 0.147 0.000 1.090 28 F CA -1.016 57.084 58.000 0.165 0.000 1.235 28 F CB 0.483 39.559 39.000 0.126 0.000 1.119 28 F HN 0.081 nan 8.300 nan 0.000 0.562 29 N N 5.548 123.989 118.700 -0.431 0.000 2.800 29 N HA 0.249 4.987 4.740 -0.003 0.000 0.240 29 N C 0.536 175.566 175.510 -0.800 0.000 1.096 29 N CA -0.457 52.295 53.050 -0.496 0.000 0.877 29 N CB 0.828 39.057 38.487 -0.430 0.000 1.138 29 N HN 0.501 nan 8.380 nan 0.000 0.509 30 V N 2.246 121.683 119.914 -0.795 0.000 2.380 30 V HA -0.261 3.857 4.120 -0.003 0.000 0.251 30 V C 2.257 178.206 176.094 -0.242 0.000 1.063 30 V CA 1.773 63.757 62.300 -0.527 0.000 1.055 30 V CB -0.701 31.090 31.823 -0.054 0.000 0.657 30 V HN 0.743 nan 8.190 nan 0.000 0.455 31 E N 0.618 120.689 120.200 -0.215 0.000 2.171 31 E HA -0.277 4.072 4.350 -0.003 0.000 0.197 31 E C 2.029 178.527 176.600 -0.169 0.000 0.997 31 E CA 1.338 57.644 56.400 -0.156 0.000 0.810 31 E CB -0.096 29.514 29.700 -0.150 0.000 0.738 31 E HN 0.616 nan 8.360 nan 0.000 0.467 32 K N 0.329 120.563 120.400 -0.276 0.000 2.555 32 K HA -0.044 4.274 4.320 -0.003 0.000 0.193 32 K C 1.813 178.434 176.600 0.034 0.000 1.032 32 K CA 0.763 56.887 56.287 -0.272 0.000 1.004 32 K CB -0.073 31.955 32.500 -0.787 0.000 0.804 32 K HN 0.450 nan 8.250 nan 0.000 0.496 33 I N -2.902 117.752 120.570 0.139 0.000 3.883 33 I HA 0.084 4.252 4.170 -0.003 0.000 0.326 33 I C 0.124 176.450 176.117 0.350 0.000 1.283 33 I CA -0.590 60.942 61.300 0.387 0.000 1.161 33 I CB -0.232 37.966 38.000 0.331 0.000 1.012 33 I HN -0.103 nan 8.210 nan 0.000 0.421 34 N N 2.054 120.818 118.700 0.106 0.000 2.407 34 N HA 0.383 5.121 4.740 -0.003 0.000 0.250 34 N C 0.475 175.975 175.510 -0.016 0.000 1.236 34 N CA 1.906 54.956 53.050 0.002 0.000 0.879 34 N CB 0.326 38.748 38.487 -0.109 0.000 1.088 34 N HN 0.645 nan 8.380 nan 0.000 0.450 35 G N 1.201 109.972 108.800 -0.048 0.000 2.466 35 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.316 35 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.316 35 G C -0.941 173.862 174.900 -0.162 0.000 1.270 35 G CA -0.673 44.352 45.100 -0.124 0.000 0.982 35 G HN 0.739 nan 8.290 nan 0.000 0.506 36 E N -0.526 119.514 120.200 -0.266 0.000 2.384 36 E HA 0.412 4.761 4.350 -0.003 0.000 0.266 36 E C -0.679 175.599 176.600 -0.538 0.000 1.012 36 E CA 0.008 56.237 56.400 -0.286 0.000 0.901 36 E CB 0.415 29.986 29.700 -0.215 0.000 0.967 36 E HN 0.428 nan 8.360 nan 0.000 0.435 37 W N 1.329 122.514 121.300 -0.192 0.000 3.042 37 W HA 0.362 5.021 4.660 -0.002 0.000 0.342 37 W C -0.568 175.756 176.519 -0.326 0.000 1.240 37 W CA -0.660 56.610 57.345 -0.126 0.000 1.166 37 W CB 1.434 30.827 29.460 -0.112 0.000 1.469 37 W HN 0.440 nan 8.180 nan 0.000 0.579 38 H N 0.191 119.526 119.070 0.443 0.000 2.894 38 H HA 0.305 4.859 4.556 -0.003 0.000 0.367 38 H C -0.969 174.581 175.328 0.369 0.000 1.144 38 H CA -0.732 55.514 56.048 0.330 0.000 1.180 38 H CB 2.179 32.080 29.762 0.231 0.000 1.758 38 H HN 0.087 nan 8.280 nan 0.000 0.541 39 T N 3.830 118.632 114.554 0.413 0.000 2.851 39 T HA 0.125 4.473 4.350 -0.003 0.000 0.298 39 T C 1.478 176.212 174.700 0.057 0.000 0.977 39 T CA -0.288 61.897 62.100 0.142 0.000 1.126 39 T CB 0.472 69.337 68.868 -0.006 0.000 0.916 39 T HN 0.354 nan 8.240 nan 0.000 0.529 40 I N 2.315 122.790 120.570 -0.159 0.000 3.136 40 I HA 0.370 4.538 4.170 -0.003 0.000 0.262 40 I C 0.693 176.707 176.117 -0.171 0.000 1.132 40 I CA 0.679 61.917 61.300 -0.103 0.000 1.450 40 I CB -0.153 37.780 38.000 -0.112 0.000 1.315 40 I HN 0.499 nan 8.210 nan 0.000 0.460 41 I N 1.563 121.922 120.570 -0.351 0.000 2.686 41 I HA 0.390 4.558 4.170 -0.003 0.000 0.295 41 I C -1.079 174.848 176.117 -0.316 0.000 1.114 41 I CA -0.448 60.687 61.300 -0.275 0.000 1.038 41 I CB 3.168 41.013 38.000 -0.258 0.000 1.238 41 I HN -0.130 nan 8.210 nan 0.000 0.420 42 L N 4.544 125.692 121.223 -0.124 0.000 2.370 42 L HA 0.915 5.253 4.340 -0.003 0.000 0.266 42 L C -0.553 176.353 176.870 0.060 0.000 1.002 42 L CA -0.604 54.198 54.840 -0.062 0.000 0.818 42 L CB 2.181 44.179 42.059 -0.101 0.000 1.325 42 L HN 0.726 nan 8.230 nan 0.000 0.418 43 A N 1.585 124.467 122.820 0.104 0.000 2.515 43 A HA 0.854 5.172 4.320 -0.003 0.000 0.298 43 A C -1.098 176.509 177.584 0.038 0.000 1.059 43 A CA -0.456 51.626 52.037 0.075 0.000 0.698 43 A CB 2.236 21.287 19.000 0.085 0.000 1.289 43 A HN 0.527 nan 8.150 nan 0.000 0.404 44 S N -0.329 115.377 115.700 0.010 0.000 2.570 44 S HA 0.452 4.920 4.470 -0.003 0.000 0.270 44 S C -0.198 174.398 174.600 -0.005 0.000 1.149 44 S CA -0.254 57.953 58.200 0.010 0.000 0.837 44 S CB 1.731 64.911 63.200 -0.034 0.000 1.124 44 S HN 0.650 nan 8.310 nan 0.000 0.465 45 D N 1.269 121.687 120.400 0.029 0.000 2.117 45 D HA 0.068 4.706 4.640 -0.003 0.000 0.198 45 D C 0.012 176.292 176.300 -0.033 0.000 0.982 45 D CA 1.269 55.285 54.000 0.027 0.000 0.828 45 D CB 0.223 41.080 40.800 0.095 0.000 0.967 45 D HN 0.417 nan 8.370 nan 0.000 0.464 46 K N 0.946 121.273 120.400 -0.122 0.000 2.419 46 K HA 0.240 4.559 4.320 -0.003 0.000 0.244 46 K C 0.784 177.240 176.600 -0.239 0.000 1.045 46 K CA -0.329 55.824 56.287 -0.224 0.000 1.004 46 K CB 1.829 34.077 32.500 -0.421 0.000 1.376 46 K HN -0.083 nan 8.250 nan 0.000 0.460 47 R N 2.344 122.764 120.500 -0.133 0.000 2.117 47 R HA -0.206 4.132 4.340 -0.003 0.000 0.243 47 R C 1.701 177.937 176.300 -0.107 0.000 1.143 47 R CA 2.121 58.161 56.100 -0.099 0.000 0.968 47 R CB 0.186 30.452 30.300 -0.057 0.000 0.863 47 R HN 0.664 nan 8.270 nan 0.000 0.444 48 E N 0.164 120.292 120.200 -0.120 0.000 2.265 48 E HA -0.232 4.116 4.350 -0.003 0.000 0.196 48 E C 1.416 177.954 176.600 -0.104 0.000 0.996 48 E CA 1.264 57.608 56.400 -0.094 0.000 0.832 48 E CB -0.079 29.569 29.700 -0.086 0.000 0.756 48 E HN 0.245 nan 8.360 nan 0.000 0.491 49 K N 0.080 120.359 120.400 -0.201 0.000 2.288 49 K HA 0.063 4.381 4.320 -0.003 0.000 0.201 49 K C 1.417 178.024 176.600 0.012 0.000 1.048 49 K CA 0.657 56.856 56.287 -0.147 0.000 0.956 49 K CB 0.288 32.470 32.500 -0.531 0.000 0.746 49 K HN 0.240 nan 8.250 nan 0.000 0.461 50 I N 0.317 120.869 120.570 -0.031 0.000 4.025 50 I HA 0.103 4.271 4.170 -0.003 0.000 0.336 50 I C 0.215 176.330 176.117 -0.003 0.000 1.390 50 I CA 0.199 61.501 61.300 0.003 0.000 1.099 50 I CB -0.023 37.971 38.000 -0.010 0.000 1.049 50 I HN 0.148 nan 8.210 nan 0.000 0.394 51 E N 1.090 121.288 120.200 -0.004 0.000 2.385 51 E HA -0.001 4.348 4.350 -0.003 0.000 0.254 51 E C 0.610 177.227 176.600 0.029 0.000 1.228 51 E CA -0.315 56.090 56.400 0.008 0.000 0.956 51 E CB 0.940 30.638 29.700 -0.003 0.000 1.116 51 E HN 0.040 nan 8.360 nan 0.000 0.507 52 D N 0.028 120.451 120.400 0.039 0.000 2.248 52 D HA -0.288 4.350 4.640 -0.003 0.000 0.189 52 D C 1.164 177.497 176.300 0.056 0.000 1.011 52 D CA 2.242 56.275 54.000 0.055 0.000 0.868 52 D CB -0.469 40.357 40.800 0.044 0.000 0.931 52 D HN 0.577 nan 8.370 nan 0.000 0.449 53 N N -0.139 118.584 118.700 0.037 0.000 2.321 53 N HA 0.416 5.154 4.740 -0.003 0.000 0.242 53 N C 0.581 176.109 175.510 0.030 0.000 1.141 53 N CA 0.356 53.426 53.050 0.035 0.000 0.864 53 N CB 0.175 38.676 38.487 0.024 0.000 1.100 53 N HN 0.265 nan 8.380 nan 0.000 0.510 54 G N 0.054 108.876 108.800 0.036 0.000 2.390 54 G HA2 0.284 4.242 3.960 -0.003 0.000 0.270 54 G HA3 0.284 4.242 3.960 -0.003 0.000 0.270 54 G C 0.696 175.628 174.900 0.053 0.000 1.211 54 G CA -0.243 44.885 45.100 0.046 0.000 0.842 54 G HN 0.723 nan 8.290 nan 0.000 0.519 55 N N 0.899 119.635 118.700 0.059 0.000 2.521 55 N HA -0.003 4.735 4.740 -0.003 0.000 0.188 55 N C 0.335 175.746 175.510 -0.164 0.000 1.146 55 N CA 0.151 53.181 53.050 -0.033 0.000 0.893 55 N CB 0.028 38.445 38.487 -0.117 0.000 0.975 55 N HN 0.394 nan 8.380 nan 0.000 0.451 56 F N 0.796 120.781 119.950 0.060 0.000 2.653 56 F HA 0.259 4.784 4.527 -0.002 0.000 0.304 56 F C 0.997 176.734 175.800 -0.105 0.000 1.092 56 F CA -0.703 57.309 58.000 0.021 0.000 1.279 56 F CB 0.402 39.468 39.000 0.110 0.000 1.044 56 F HN -0.061 nan 8.300 nan 0.000 0.564 57 R N 2.230 122.717 120.500 -0.021 0.000 2.891 57 R HA 0.333 4.671 4.340 -0.003 0.000 0.248 57 R C -1.219 174.911 176.300 -0.284 0.000 1.439 57 R CA 0.067 56.081 56.100 -0.143 0.000 1.288 57 R CB -0.525 29.746 30.300 -0.048 0.000 1.212 57 R HN 0.232 nan 8.270 nan 0.000 0.605 58 L N 4.075 125.064 121.223 -0.391 0.000 2.329 58 L HA 0.459 4.797 4.340 -0.003 0.000 0.279 58 L C -0.702 175.924 176.870 -0.407 0.000 1.014 58 L CA -0.916 53.683 54.840 -0.402 0.000 0.814 58 L CB 1.609 43.250 42.059 -0.696 0.000 1.257 58 L HN 0.368 nan 8.230 nan 0.000 0.424 59 F N 3.496 123.402 119.950 -0.073 0.000 2.313 59 F HA 0.285 4.810 4.527 -0.002 0.000 0.369 59 F C 0.213 176.035 175.800 0.036 0.000 1.109 59 F CA -0.607 57.314 58.000 -0.132 0.000 1.132 59 F CB 1.061 39.646 39.000 -0.692 0.000 1.291 59 F HN 0.253 nan 8.300 nan 0.000 0.496 60 L N 3.593 124.979 121.223 0.272 0.000 2.490 60 L HA 0.107 4.445 4.340 -0.003 0.000 0.274 60 L C 0.655 177.498 176.870 -0.045 0.000 1.201 60 L CA 0.902 55.714 54.840 -0.047 0.000 0.869 60 L CB 0.517 42.466 42.059 -0.183 0.000 1.123 60 L HN 0.689 nan 8.230 nan 0.000 0.484 61 E N 2.494 122.602 120.200 -0.153 0.000 2.399 61 E HA 0.148 4.496 4.350 -0.003 0.000 0.206 61 E C -0.690 175.842 176.600 -0.113 0.000 0.812 61 E CA 0.054 56.394 56.400 -0.102 0.000 1.138 61 E CB 0.572 30.268 29.700 -0.007 0.000 1.140 61 E HN 0.755 nan 8.360 nan 0.000 0.536 62 Q N 0.439 120.157 119.800 -0.136 0.000 2.472 62 Q HA 0.516 4.855 4.340 -0.003 0.000 0.281 62 Q C -1.165 174.783 176.000 -0.086 0.000 0.997 62 Q CA -0.540 55.225 55.803 -0.062 0.000 0.828 62 Q CB 1.963 30.676 28.738 -0.041 0.000 1.443 62 Q HN -0.033 nan 8.270 nan 0.000 0.390 63 I N 1.104 121.690 120.570 0.026 0.000 2.465 63 I HA 0.357 4.525 4.170 -0.003 0.000 0.291 63 I C -1.185 174.957 176.117 0.042 0.000 1.014 63 I CA -0.704 60.594 61.300 -0.005 0.000 1.093 63 I CB 1.977 39.985 38.000 0.014 0.000 1.267 63 I HN 0.681 nan 8.210 nan 0.000 0.431 64 H N 5.221 124.265 119.070 -0.043 0.000 2.638 64 H HA 0.479 5.033 4.556 -0.003 0.000 0.317 64 H C -1.140 174.178 175.328 -0.017 0.000 1.006 64 H CA -0.518 55.516 56.048 -0.023 0.000 1.222 64 H CB 1.382 31.129 29.762 -0.026 0.000 1.419 64 H HN 0.275 nan 8.280 nan 0.000 0.489 65 V N 7.468 127.392 119.914 0.017 0.000 2.455 65 V HA 0.151 4.269 4.120 -0.003 0.000 0.273 65 V C 0.147 176.307 176.094 0.111 0.000 1.045 65 V CA -0.150 62.180 62.300 0.051 0.000 0.976 65 V CB 0.391 32.213 31.823 -0.002 0.000 0.993 65 V HN 0.616 nan 8.190 nan 0.000 0.475 66 L N 3.079 124.378 121.223 0.127 0.000 2.271 66 L HA 0.596 4.934 4.340 -0.003 0.000 0.265 66 L C 1.769 178.700 176.870 0.102 0.000 1.013 66 L CA -0.446 54.466 54.840 0.119 0.000 0.820 66 L CB 0.918 43.044 42.059 0.111 0.000 1.352 66 L HN 0.642 nan 8.230 nan 0.000 0.443 67 E N 0.509 120.756 120.200 0.079 0.000 2.065 67 E HA -0.211 4.138 4.350 -0.003 0.000 0.201 67 E C 1.031 177.679 176.600 0.080 0.000 1.016 67 E CA 2.217 58.657 56.400 0.066 0.000 0.818 67 E CB -0.479 nan 29.700 nan 0.000 0.749 67 E HN 0.759 nan 8.360 nan 0.000 0.453 68 N N -0.768 117.985 118.700 0.090 0.000 2.241 68 N HA 0.226 4.965 4.740 -0.003 0.000 0.238 68 N C -0.904 174.695 175.510 0.148 0.000 1.244 68 N CA 0.213 53.317 53.050 0.089 0.000 0.880 68 N CB 1.510 40.027 38.487 0.049 0.000 1.179 68 N HN 0.220 nan 8.380 nan 0.000 0.513 69 S N 0.259 116.077 115.700 0.196 0.000 2.671 69 S HA 0.597 5.065 4.470 -0.003 0.000 0.277 69 S C -1.701 173.007 174.600 0.180 0.000 1.165 69 S CA -0.473 57.861 58.200 0.224 0.000 0.822 69 S CB 2.143 65.425 63.200 0.136 0.000 1.150 69 S HN -0.023 nan 8.310 nan 0.000 0.479 70 L N 1.781 123.061 121.223 0.096 0.000 2.406 70 L HA 0.589 4.927 4.340 -0.003 0.000 0.272 70 L C -1.011 175.873 176.870 0.023 0.000 0.980 70 L CA -0.400 54.432 54.840 -0.012 0.000 0.831 70 L CB 1.719 43.643 42.059 -0.225 0.000 1.253 70 L HN 0.496 nan 8.230 nan 0.000 0.406 71 V N 5.447 125.379 119.914 0.031 0.000 2.432 71 V HA 0.450 4.568 4.120 -0.003 0.000 0.275 71 V C -0.075 175.992 176.094 -0.045 0.000 1.043 71 V CA -0.428 61.879 62.300 0.011 0.000 0.925 71 V CB 1.439 33.263 31.823 0.000 0.000 0.985 71 V HN 0.482 nan 8.190 nan 0.000 0.466 72 L N 6.069 127.239 121.223 -0.089 0.000 2.333 72 L HA 0.604 4.942 4.340 -0.003 0.000 0.280 72 L C -0.170 176.514 176.870 -0.310 0.000 1.004 72 L CA -0.588 54.079 54.840 -0.289 0.000 0.820 72 L CB 1.578 43.456 42.059 -0.303 0.000 1.247 72 L HN 0.488 nan 8.230 nan 0.000 0.416 73 K N 3.535 123.682 120.400 -0.423 0.000 2.323 73 K HA 0.714 5.032 4.320 -0.003 0.000 0.259 73 K C -1.344 175.034 176.600 -0.369 0.000 0.947 73 K CA -0.385 55.763 56.287 -0.232 0.000 0.819 73 K CB 1.856 34.298 32.500 -0.096 0.000 1.109 73 K HN 0.223 nan 8.250 nan 0.000 0.429 74 F N 0.748 120.682 119.950 -0.026 0.000 2.691 74 F HA 0.440 4.965 4.527 -0.003 0.000 0.334 74 F C 0.359 176.205 175.800 0.077 0.000 1.107 74 F CA -0.878 57.108 58.000 -0.025 0.000 0.991 74 F CB 1.465 40.404 39.000 -0.102 0.000 1.400 74 F HN 0.503 nan 8.300 nan 0.000 0.503 75 H N -1.757 117.523 119.070 0.350 0.000 2.980 75 H HA 0.592 5.147 4.556 -0.003 0.000 0.367 75 H C -1.766 173.733 175.328 0.285 0.000 1.206 75 H CA -0.773 55.412 56.048 0.229 0.000 1.126 75 H CB 1.769 31.619 29.762 0.145 0.000 1.838 75 H HN 0.615 nan 8.280 nan 0.000 0.552 76 T N 0.938 115.716 114.554 0.374 0.000 2.942 76 T HA 0.570 4.918 4.350 -0.003 0.000 0.289 76 T C -1.095 173.823 174.700 0.363 0.000 1.044 76 T CA -0.502 61.790 62.100 0.319 0.000 1.023 76 T CB 1.275 70.239 68.868 0.159 0.000 1.123 76 T HN 0.471 nan 8.240 nan 0.000 0.512 77 V N 1.544 121.638 119.914 0.301 0.000 2.709 77 V HA 0.926 5.044 4.120 -0.003 0.000 0.308 77 V C 0.088 176.254 176.094 0.120 0.000 1.062 77 V CA -1.091 61.311 62.300 0.170 0.000 0.901 77 V CB 1.434 33.309 31.823 0.087 0.000 1.003 77 V HN 1.204 nan 8.190 nan 0.000 0.425 78 R N 1.182 121.723 120.500 0.069 0.000 2.502 78 R HA 0.642 4.980 4.340 -0.003 0.000 0.298 78 R C -0.249 176.069 176.300 0.030 0.000 1.018 78 R CA -0.489 55.643 56.100 0.053 0.000 0.899 78 R CB 0.429 30.756 30.300 0.045 0.000 1.181 78 R HN 0.865 nan 8.270 nan 0.000 0.444 79 D N 2.683 123.100 120.400 0.028 0.000 2.697 79 D HA -0.202 4.436 4.640 -0.003 0.000 0.235 79 D C 0.040 176.340 176.300 0.001 0.000 1.167 79 D CA 1.979 55.987 54.000 0.014 0.000 0.656 79 D CB -0.975 39.832 40.800 0.012 0.000 1.025 79 D HN 0.964 nan 8.370 nan 0.000 0.419 80 E N -2.547 117.649 120.200 -0.006 0.000 3.673 80 E HA -0.315 4.033 4.350 -0.003 0.000 0.309 80 E C 0.362 176.936 176.600 -0.043 0.000 0.819 80 E CA 1.265 57.645 56.400 -0.033 0.000 1.111 80 E CB -0.834 28.847 29.700 -0.032 0.000 1.561 80 E HN 0.700 nan 8.360 nan 0.000 0.450 81 E N 0.525 120.711 120.200 -0.023 0.000 2.227 81 E HA 0.315 4.663 4.350 -0.003 0.000 0.282 81 E C -0.721 175.862 176.600 -0.028 0.000 1.015 81 E CA -0.510 55.873 56.400 -0.028 0.000 0.823 81 E CB 0.903 30.598 29.700 -0.009 0.000 1.081 81 E HN 0.147 nan 8.360 nan 0.000 0.396 82 C N 2.762 122.020 119.300 -0.070 0.000 2.358 82 C HA 0.574 5.032 4.460 -0.003 0.000 0.342 82 C C -0.228 174.756 174.990 -0.009 0.000 1.234 82 C CA -0.474 58.495 59.018 -0.083 0.000 1.969 82 C CB 1.005 28.544 27.740 -0.334 0.000 2.346 82 C HN 0.594 nan 8.230 nan 0.000 0.525 83 S N 1.951 117.697 115.700 0.077 0.000 2.594 83 S HA 0.326 4.794 4.470 -0.003 0.000 0.296 83 S C -0.778 173.906 174.600 0.140 0.000 1.124 83 S CA -0.528 57.724 58.200 0.086 0.000 1.011 83 S CB 1.017 64.264 63.200 0.078 0.000 1.016 83 S HN 0.720 nan 8.310 nan 0.000 0.485 84 E N 2.034 122.299 120.200 0.109 0.000 2.392 84 E HA 0.262 4.611 4.350 -0.003 0.000 0.264 84 E C -0.570 176.104 176.600 0.123 0.000 1.024 84 E CA 0.018 56.493 56.400 0.126 0.000 0.903 84 E CB 0.902 30.652 29.700 0.082 0.000 0.963 84 E HN 0.512 nan 8.360 nan 0.000 0.432 85 L N 1.026 122.339 121.223 0.150 0.000 2.526 85 L HA 0.294 4.632 4.340 -0.003 0.000 0.263 85 L C -1.201 175.776 176.870 0.178 0.000 0.943 85 L CA -0.230 54.692 54.840 0.138 0.000 0.859 85 L CB 1.989 44.111 42.059 0.105 0.000 1.313 85 L HN 0.383 nan 8.230 nan 0.000 0.406 86 S N 4.814 120.593 115.700 0.131 0.000 2.568 86 S HA 0.843 5.311 4.470 -0.003 0.000 0.293 86 S C -0.861 173.809 174.600 0.117 0.000 1.089 86 S CA -0.626 57.645 58.200 0.119 0.000 0.945 86 S CB 2.205 65.441 63.200 0.060 0.000 1.077 86 S HN 0.595 nan 8.310 nan 0.000 0.485 87 M N 1.744 121.415 119.600 0.118 0.000 2.569 87 M HA 0.509 4.987 4.480 -0.003 0.000 0.279 87 M C -1.712 174.643 176.300 0.092 0.000 1.253 87 M CA -0.765 54.602 55.300 0.113 0.000 0.867 87 M CB 2.312 34.992 32.600 0.133 0.000 1.727 87 M HN 0.291 nan 8.290 nan 0.000 0.467 88 V N 1.479 121.453 119.914 0.100 0.000 2.444 88 V HA 0.765 4.883 4.120 -0.003 0.000 0.294 88 V C -0.471 175.704 176.094 0.136 0.000 1.022 88 V CA -0.731 61.627 62.300 0.096 0.000 0.850 88 V CB 1.522 33.392 31.823 0.078 0.000 0.992 88 V HN 0.910 nan 8.190 nan 0.000 0.426 89 A N 3.928 126.843 122.820 0.159 0.000 2.292 89 A HA 0.745 5.063 4.320 -0.003 0.000 0.319 89 A C -0.512 177.215 177.584 0.238 0.000 1.206 89 A CA -0.603 51.565 52.037 0.219 0.000 0.835 89 A CB 0.509 19.708 19.000 0.332 0.000 1.164 89 A HN 0.760 nan 8.150 nan 0.000 0.505 90 D N 1.668 122.195 120.400 0.212 0.000 2.228 90 D HA 0.274 4.912 4.640 -0.003 0.000 0.247 90 D C -0.365 175.993 176.300 0.096 0.000 0.995 90 D CA -0.326 53.782 54.000 0.180 0.000 0.903 90 D CB 1.380 42.250 40.800 0.117 0.000 1.205 90 D HN 0.448 nan 8.370 nan 0.000 0.459 91 K N 0.487 120.867 120.400 -0.033 0.000 2.382 91 K HA 0.171 4.489 4.320 -0.003 0.000 0.275 91 K C 0.826 177.315 176.600 -0.185 0.000 1.009 91 K CA 0.002 56.088 56.287 -0.336 0.000 0.970 91 K CB 0.693 33.019 32.500 -0.291 0.000 0.934 91 K HN 0.501 nan 8.250 nan 0.000 0.479 92 T N -1.372 113.047 114.554 -0.225 0.000 2.893 92 T HA 0.156 4.505 4.350 -0.003 0.000 0.281 92 T C 0.996 175.637 174.700 -0.098 0.000 1.027 92 T CA -0.655 61.385 62.100 -0.099 0.000 0.953 92 T CB 0.613 69.442 68.868 -0.066 0.000 1.434 92 T HN 0.550 nan 8.240 nan 0.000 0.597 93 E N 0.405 120.571 120.200 -0.056 0.000 2.358 93 E HA 0.140 4.488 4.350 -0.003 0.000 0.195 93 E C 0.845 177.409 176.600 -0.060 0.000 1.010 93 E CA 0.528 56.899 56.400 -0.049 0.000 0.856 93 E CB -0.103 29.581 29.700 -0.026 0.000 0.795 93 E HN 0.708 nan 8.360 nan 0.000 0.504 94 K N 1.467 121.823 120.400 -0.075 0.000 2.227 94 K HA 0.607 4.925 4.320 -0.003 0.000 0.280 94 K C -0.183 176.350 176.600 -0.110 0.000 1.041 94 K CA 0.031 56.273 56.287 -0.075 0.000 0.905 94 K CB 0.872 33.336 32.500 -0.061 0.000 1.068 94 K HN 0.151 nan 8.250 nan 0.000 0.470 95 A N 0.800 123.571 122.820 -0.082 0.000 2.540 95 A HA 0.495 4.813 4.320 -0.003 0.000 0.239 95 A C 1.706 179.228 177.584 -0.103 0.000 1.061 95 A CA 1.000 52.987 52.037 -0.082 0.000 0.758 95 A CB -0.771 18.210 19.000 -0.032 0.000 0.991 95 A HN 2.491 nan 8.150 nan 0.000 0.502 96 G N 0.901 109.626 108.800 -0.125 0.000 2.162 96 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.260 96 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.260 96 G C 0.076 174.880 174.900 -0.161 0.000 0.976 96 G CA 0.693 45.724 45.100 -0.115 0.000 0.655 96 G HN 1.135 nan 8.290 nan 0.000 0.533 97 E N -0.419 119.601 120.200 -0.301 0.000 2.199 97 E HA 0.688 5.036 4.350 -0.003 0.000 0.269 97 E C -0.879 175.371 176.600 -0.583 0.000 0.899 97 E CA -0.996 55.222 56.400 -0.303 0.000 0.772 97 E CB 1.077 30.667 29.700 -0.183 0.000 1.155 97 E HN 0.215 nan 8.360 nan 0.000 0.408 98 Y N 0.658 120.622 120.300 -0.561 0.000 2.562 98 Y HA 0.420 4.968 4.550 -0.003 0.000 0.343 98 Y C 0.128 175.712 175.900 -0.527 0.000 1.025 98 Y CA -0.667 57.076 58.100 -0.595 0.000 1.082 98 Y CB 2.264 40.166 38.460 -0.929 0.000 1.264 98 Y HN 0.512 nan 8.280 nan 0.000 0.478 99 S N 0.656 116.297 115.700 -0.098 0.000 2.570 99 S HA 0.885 5.353 4.470 -0.003 0.000 0.286 99 S C -1.592 173.029 174.600 0.034 0.000 1.099 99 S CA -0.735 57.396 58.200 -0.116 0.000 0.913 99 S CB 1.890 65.076 63.200 -0.024 0.000 1.085 99 S HN 0.781 nan 8.310 nan 0.000 0.480 100 V N 1.728 121.627 119.914 -0.024 0.000 3.000 100 V HA 0.683 4.801 4.120 -0.003 0.000 0.300 100 V C -0.836 175.327 176.094 0.115 0.000 1.251 100 V CA -0.121 62.251 62.300 0.121 0.000 0.972 100 V CB 2.259 34.203 31.823 0.202 0.000 1.065 100 V HN 1.362 nan 8.190 nan 0.000 0.431 101 T N 3.523 118.206 114.554 0.216 0.000 2.728 101 T HA 0.682 5.030 4.350 -0.003 0.000 0.296 101 T C -0.949 173.905 174.700 0.258 0.000 0.940 101 T CA -0.296 61.957 62.100 0.255 0.000 1.013 101 T CB 0.579 69.595 68.868 0.246 0.000 0.912 101 T HN 1.225 nan 8.240 nan 0.000 0.484 102 Y N 2.736 123.087 120.300 0.086 0.000 2.275 102 Y HA 0.332 4.880 4.550 -0.003 0.000 0.319 102 Y C -0.378 175.562 175.900 0.067 0.000 1.204 102 Y CA -0.771 57.340 58.100 0.020 0.000 1.136 102 Y CB 1.011 39.432 38.460 -0.064 0.000 1.228 102 Y HN 0.859 nan 8.280 nan 0.000 0.413 103 D N 4.091 124.279 120.400 -0.353 0.000 2.697 103 D HA 0.027 4.665 4.640 -0.003 0.000 0.235 103 D C 0.258 176.627 176.300 0.115 0.000 1.167 103 D CA 2.784 56.680 54.000 -0.172 0.000 0.656 103 D CB -0.951 39.678 40.800 -0.284 0.000 1.025 103 D HN 1.657 nan 8.370 nan 0.000 0.419 104 G N -0.700 108.168 108.800 0.114 0.000 2.409 104 G HA2 0.098 4.056 3.960 -0.003 0.000 0.421 104 G HA3 0.098 4.056 3.960 -0.003 0.000 0.421 104 G C -0.995 174.049 174.900 0.241 0.000 1.259 104 G CA -0.444 44.758 45.100 0.170 0.000 1.011 104 G HN 0.609 nan 8.290 nan 0.000 0.497 105 F N 2.507 122.500 119.950 0.071 0.000 2.427 105 F HA 0.695 5.220 4.527 -0.004 0.000 0.346 105 F C -0.046 175.794 175.800 0.065 0.000 1.120 105 F CA -1.244 56.799 58.000 0.073 0.000 1.033 105 F CB 1.163 40.190 39.000 0.045 0.000 1.126 105 F HN 0.490 nan 8.300 nan 0.000 0.462 106 N N 3.219 121.569 118.700 -0.583 0.000 2.269 106 N HA 0.432 5.170 4.740 -0.003 0.000 0.304 106 N C -1.205 173.977 175.510 -0.546 0.000 1.072 106 N CA -0.485 52.320 53.050 -0.408 0.000 0.802 106 N CB 2.193 40.645 38.487 -0.059 0.000 1.348 106 N HN 0.619 nan 8.380 nan 0.000 0.484 107 T N -1.390 112.991 114.554 -0.287 0.000 2.876 107 T HA 0.785 5.133 4.350 -0.003 0.000 0.289 107 T C -0.593 174.140 174.700 0.056 0.000 1.014 107 T CA -0.780 61.216 62.100 -0.173 0.000 0.986 107 T CB 0.878 69.669 68.868 -0.127 0.000 1.021 107 T HN 0.429 nan 8.240 nan 0.000 0.458 108 F N -0.618 119.324 119.950 -0.013 0.000 2.626 108 F HA 0.876 5.401 4.527 -0.003 0.000 0.311 108 F C -0.483 175.373 175.800 0.094 0.000 1.088 108 F CA -0.968 57.050 58.000 0.030 0.000 0.949 108 F CB 1.560 40.556 39.000 -0.007 0.000 1.322 108 F HN 0.900 nan 8.300 nan 0.000 0.461 109 T N -0.811 113.927 114.554 0.307 0.000 2.864 109 T HA 0.744 5.093 4.350 -0.003 0.000 0.289 109 T C -1.058 173.761 174.700 0.200 0.000 1.082 109 T CA -0.837 61.359 62.100 0.161 0.000 1.009 109 T CB 1.976 70.882 68.868 0.063 0.000 1.234 109 T HN 0.749 nan 8.240 nan 0.000 0.526 110 I N 2.310 122.904 120.570 0.039 0.000 2.460 110 I HA 0.300 4.468 4.170 -0.003 0.000 0.277 110 I C -1.883 174.189 176.117 -0.076 0.000 1.057 110 I CA -2.616 58.676 61.300 -0.013 0.000 1.179 110 I CB 2.051 39.992 38.000 -0.098 0.000 1.329 110 I HN 0.464 nan 8.210 nan 0.000 0.478 111 P HA -0.131 nan 4.420 nan 0.000 0.218 111 P C 0.164 177.471 177.300 0.013 0.000 1.148 111 P CA 1.312 64.417 63.100 0.009 0.000 0.822 111 P CB 0.218 31.954 31.700 0.060 0.000 0.784 112 K N -2.249 118.180 120.400 0.048 0.000 2.557 112 K HA 0.594 4.912 4.320 -0.003 0.000 0.257 112 K C -1.505 175.099 176.600 0.007 0.000 0.933 112 K CA -0.451 55.883 56.287 0.079 0.000 0.820 112 K CB 1.498 34.141 32.500 0.238 0.000 1.330 112 K HN -0.222 nan 8.250 nan 0.000 0.432 113 T N 1.120 115.530 114.554 -0.240 0.000 2.886 113 T HA 0.335 4.683 4.350 -0.003 0.000 0.330 113 T C -1.363 172.855 174.700 -0.803 0.000 1.488 113 T CA -0.440 61.284 62.100 -0.626 0.000 1.054 113 T CB 0.818 69.459 68.868 -0.379 0.000 1.348 113 T HN 0.671 nan 8.240 nan 0.000 0.489 114 D N 1.691 121.504 120.400 -0.979 0.000 2.479 114 D HA 0.133 4.771 4.640 -0.003 0.000 0.218 114 D C 0.694 176.866 176.300 -0.215 0.000 1.177 114 D CA -0.130 53.552 54.000 -0.530 0.000 0.830 114 D CB -0.244 40.379 40.800 -0.295 0.000 1.014 114 D HN 0.633 nan 8.370 nan 0.000 0.503 115 Y N 0.791 121.073 120.300 -0.031 0.000 2.760 115 Y HA -0.384 4.164 4.550 -0.003 0.000 0.484 115 Y C 1.160 177.118 175.900 0.097 0.000 1.172 115 Y CA 1.795 59.962 58.100 0.111 0.000 2.808 115 Y CB -1.849 36.636 38.460 0.041 0.000 0.948 115 Y HN 0.333 nan 8.280 nan 0.000 0.551 116 D N -0.854 119.656 120.400 0.184 0.000 2.349 116 D HA 0.237 4.875 4.640 -0.003 0.000 0.214 116 D C 0.956 177.275 176.300 0.032 0.000 1.063 116 D CA 0.922 54.952 54.000 0.051 0.000 0.847 116 D CB -0.047 40.778 40.800 0.041 0.000 0.933 116 D HN 0.629 nan 8.370 nan 0.000 0.513 117 N N -1.344 117.426 118.700 0.117 0.000 2.802 117 N HA 0.225 4.963 4.740 -0.003 0.000 0.254 117 N C -0.617 175.141 175.510 0.413 0.000 1.012 117 N CA -0.292 52.883 53.050 0.209 0.000 0.986 117 N CB 0.981 39.634 38.487 0.277 0.000 1.711 117 N HN 0.159 nan 8.380 nan 0.000 0.581 118 F N 0.145 120.298 119.950 0.339 0.000 2.640 118 F HA 0.770 5.295 4.527 -0.004 0.000 0.324 118 F C -1.472 174.482 175.800 0.257 0.000 1.077 118 F CA -1.221 56.988 58.000 0.348 0.000 0.965 118 F CB 1.345 40.439 39.000 0.157 0.000 1.351 118 F HN -0.177 nan 8.300 nan 0.000 0.487 119 L N 2.572 123.903 121.223 0.180 0.000 2.526 119 L HA 0.592 4.931 4.340 -0.003 0.000 0.263 119 L C -1.877 175.066 176.870 0.121 0.000 0.943 119 L CA -0.609 54.149 54.840 -0.138 0.000 0.859 119 L CB 2.101 43.688 42.059 -0.787 0.000 1.313 119 L HN 0.860 nan 8.230 nan 0.000 0.406 120 M N 4.531 124.231 119.600 0.166 0.000 2.294 120 M HA 0.738 5.216 4.480 -0.003 0.000 0.335 120 M C -0.405 176.003 176.300 0.179 0.000 1.079 120 M CA -0.441 54.992 55.300 0.221 0.000 0.982 120 M CB 1.996 34.801 32.600 0.341 0.000 1.651 120 M HN 0.679 nan 8.290 nan 0.000 0.437 121 A N 1.855 124.811 122.820 0.228 0.000 2.356 121 A HA 0.726 5.044 4.320 -0.003 0.000 0.323 121 A C -1.491 176.210 177.584 0.195 0.000 1.119 121 A CA -0.538 51.606 52.037 0.179 0.000 0.790 121 A CB 1.127 20.184 19.000 0.096 0.000 1.273 121 A HN 0.892 nan 8.150 nan 0.000 0.452 122 H N 1.921 121.042 119.070 0.085 0.000 2.744 122 H HA 0.610 5.164 4.556 -0.003 0.000 0.339 122 H C -2.183 173.192 175.328 0.078 0.000 1.004 122 H CA -0.329 55.733 56.048 0.023 0.000 1.257 122 H CB 1.312 31.045 29.762 -0.048 0.000 1.552 122 H HN 0.698 nan 8.280 nan 0.000 0.522 123 L N 6.251 127.213 121.223 -0.435 0.000 2.370 123 L HA 0.604 4.942 4.340 -0.003 0.000 0.266 123 L C -1.416 175.207 176.870 -0.411 0.000 1.002 123 L CA -0.787 53.908 54.840 -0.242 0.000 0.818 123 L CB 1.838 43.820 42.059 -0.130 0.000 1.325 123 L HN 0.586 nan 8.230 nan 0.000 0.418 124 I N 4.351 124.769 120.570 -0.253 0.000 2.418 124 I HA 0.372 4.540 4.170 -0.003 0.000 0.287 124 I C -0.748 175.162 176.117 -0.346 0.000 1.008 124 I CA -0.516 60.617 61.300 -0.278 0.000 1.104 124 I CB 1.694 39.641 38.000 -0.088 0.000 1.264 124 I HN 0.608 nan 8.210 nan 0.000 0.438 125 N N 5.968 124.307 118.700 -0.602 0.000 2.399 125 N HA 0.389 5.127 4.740 -0.003 0.000 0.295 125 N C -1.174 174.154 175.510 -0.303 0.000 1.048 125 N CA -0.256 52.453 53.050 -0.569 0.000 0.886 125 N CB 1.949 39.708 38.487 -1.214 0.000 1.185 125 N HN 0.614 nan 8.380 nan 0.000 0.487 126 E N 1.328 121.483 120.200 -0.074 0.000 2.263 126 E HA 0.326 4.674 4.350 -0.003 0.000 0.268 126 E C -1.400 175.257 176.600 0.096 0.000 0.884 126 E CA -0.735 55.687 56.400 0.035 0.000 0.766 126 E CB 1.579 31.341 29.700 0.104 0.000 1.196 126 E HN 0.584 nan 8.360 nan 0.000 0.416 127 K N 1.451 121.903 120.400 0.087 0.000 2.565 127 K HA 0.357 4.675 4.320 -0.003 0.000 0.251 127 K C -1.335 175.309 176.600 0.073 0.000 0.956 127 K CA -0.877 55.466 56.287 0.094 0.000 0.809 127 K CB 1.157 33.724 32.500 0.112 0.000 1.267 127 K HN 0.224 nan 8.250 nan 0.000 0.438 128 D N 2.831 123.266 120.400 0.057 0.000 2.735 128 D HA -0.181 4.457 4.640 -0.003 0.000 0.235 128 D C 0.930 177.254 176.300 0.040 0.000 1.175 128 D CA 2.112 56.138 54.000 0.042 0.000 0.683 128 D CB -1.276 39.548 40.800 0.040 0.000 1.008 128 D HN 1.270 nan 8.370 nan 0.000 0.416 129 G N 0.075 108.898 108.800 0.038 0.000 2.196 129 G HA2 -0.377 3.582 3.960 -0.003 0.000 0.268 129 G HA3 -0.377 3.582 3.960 -0.003 0.000 0.268 129 G C 0.174 175.098 174.900 0.040 0.000 0.975 129 G CA 0.937 46.058 45.100 0.034 0.000 0.648 129 G HN 0.696 nan 8.290 nan 0.000 0.538 130 E N 0.154 120.385 120.200 0.052 0.000 2.195 130 E HA 0.677 5.025 4.350 -0.003 0.000 0.271 130 E C -0.597 176.044 176.600 0.068 0.000 0.923 130 E CA -0.376 56.062 56.400 0.063 0.000 0.790 130 E CB 1.360 31.105 29.700 0.076 0.000 1.155 130 E HN 0.097 nan 8.360 nan 0.000 0.402 131 T N 3.431 118.026 114.554 0.069 0.000 2.906 131 T HA 0.596 4.944 4.350 -0.003 0.000 0.295 131 T C -1.265 173.497 174.700 0.103 0.000 1.061 131 T CA -0.600 61.518 62.100 0.029 0.000 1.000 131 T CB 0.712 69.583 68.868 0.004 0.000 1.103 131 T HN 0.463 nan 8.240 nan 0.000 0.486 132 F N 0.083 119.989 119.950 -0.073 0.000 2.668 132 F HA 0.711 5.236 4.527 -0.003 0.000 0.309 132 F C -1.301 174.415 175.800 -0.140 0.000 1.117 132 F CA -1.258 56.680 58.000 -0.104 0.000 0.951 132 F CB 1.438 40.355 39.000 -0.139 0.000 1.323 132 F HN 0.596 nan 8.300 nan 0.000 0.451 133 Q N 3.110 122.956 119.800 0.076 0.000 2.348 133 Q HA 0.802 5.140 4.340 -0.003 0.000 0.271 133 Q C -1.985 174.017 176.000 0.002 0.000 1.067 133 Q CA -1.134 54.599 55.803 -0.117 0.000 0.839 133 Q CB 3.188 31.892 28.738 -0.057 0.000 1.354 133 Q HN 1.025 nan 8.270 nan 0.000 0.447 134 L N 2.040 123.158 121.223 -0.174 0.000 2.431 134 L HA 0.651 4.989 4.340 -0.003 0.000 0.266 134 L C -1.641 175.158 176.870 -0.118 0.000 0.978 134 L CA -0.716 54.090 54.840 -0.056 0.000 0.822 134 L CB 2.328 44.389 42.059 0.004 0.000 1.310 134 L HN 0.818 nan 8.230 nan 0.000 0.409 135 M N 3.492 123.094 119.600 0.004 0.000 2.464 135 M HA 0.679 5.157 4.480 -0.003 0.000 0.308 135 M C -0.335 176.116 176.300 0.253 0.000 1.127 135 M CA -0.581 54.784 55.300 0.109 0.000 0.913 135 M CB 2.252 34.891 32.600 0.065 0.000 1.689 135 M HN 0.693 nan 8.290 nan 0.000 0.445 136 G N 1.654 110.572 108.800 0.196 0.000 2.612 136 G HA2 0.756 4.714 3.960 -0.003 0.000 0.298 136 G HA3 0.756 4.714 3.960 -0.003 0.000 0.298 136 G C -2.479 172.014 174.900 -0.678 0.000 1.336 136 G CA -0.535 44.417 45.100 -0.248 0.000 0.953 136 G HN 0.568 nan 8.290 nan 0.000 0.482 137 L N 0.858 121.329 121.223 -1.253 0.000 2.349 137 L HA 0.783 5.121 4.340 -0.003 0.000 0.278 137 L C -1.621 174.723 176.870 -0.877 0.000 0.996 137 L CA -1.079 53.142 54.840 -1.031 0.000 0.825 137 L CB 1.014 42.301 42.059 -1.287 0.000 1.243 137 L HN 0.516 nan 8.230 nan 0.000 0.412 138 Y N 2.915 123.140 120.300 -0.124 0.000 2.485 138 Y HA 0.848 5.396 4.550 -0.003 0.000 0.345 138 Y C 0.658 176.748 175.900 0.316 0.000 0.998 138 Y CA -0.608 57.520 58.100 0.047 0.000 1.059 138 Y CB 2.400 40.794 38.460 -0.110 0.000 1.234 138 Y HN 0.697 nan 8.280 nan 0.000 0.461 139 G N 0.985 110.151 108.800 0.611 0.000 2.574 139 G HA2 0.394 4.352 3.960 -0.003 0.000 0.299 139 G HA3 0.394 4.352 3.960 -0.003 0.000 0.299 139 G C -0.041 175.159 174.900 0.500 0.000 1.298 139 G CA -0.835 44.608 45.100 0.572 0.000 0.952 139 G HN 0.482 nan 8.290 nan 0.000 0.477 140 R N -0.196 120.390 120.500 0.143 0.000 2.148 140 R HA 0.071 4.409 4.340 -0.003 0.000 0.223 140 R C 0.582 176.940 176.300 0.096 0.000 1.088 140 R CA 0.789 56.787 56.100 -0.170 0.000 0.985 140 R CB 0.072 30.185 30.300 -0.311 0.000 0.880 140 R HN 0.601 nan 8.270 nan 0.000 0.451 141 E N -0.182 120.073 120.200 0.092 0.000 2.232 141 E HA 0.207 4.555 4.350 -0.003 0.000 0.264 141 E C -2.012 174.464 176.600 -0.208 0.000 0.973 141 E CA -2.056 54.315 56.400 -0.049 0.000 0.849 141 E CB 1.256 30.932 29.700 -0.040 0.000 1.198 141 E HN -0.179 nan 8.360 nan 0.000 0.407 142 P HA 0.003 nan 4.420 nan 0.000 0.239 142 P C -0.404 176.825 177.300 -0.118 0.000 1.184 142 P CA 1.072 63.890 63.100 -0.469 0.000 0.760 142 P CB 0.350 31.795 31.700 -0.425 0.000 0.884 143 D N -1.601 118.761 120.400 -0.063 0.000 2.609 143 D HA 0.462 5.100 4.640 -0.003 0.000 0.239 143 D C -1.203 175.105 176.300 0.013 0.000 1.229 143 D CA -0.485 53.507 54.000 -0.013 0.000 0.808 143 D CB 1.384 42.173 40.800 -0.018 0.000 1.448 143 D HN -0.223 nan 8.370 nan 0.000 0.433 144 L N 0.509 121.742 121.223 0.016 0.000 2.303 144 L HA 0.521 4.859 4.340 -0.003 0.000 0.256 144 L C 0.503 177.377 176.870 0.007 0.000 1.034 144 L CA -0.985 53.871 54.840 0.027 0.000 0.832 144 L CB 1.940 44.018 42.059 0.031 0.000 1.403 144 L HN 0.490 nan 8.230 nan 0.000 0.419 145 S N -0.867 114.837 115.700 0.006 0.000 2.589 145 S HA 0.040 4.508 4.470 -0.003 0.000 0.265 145 S C 1.145 175.738 174.600 -0.013 0.000 1.342 145 S CA 0.003 58.201 58.200 -0.002 0.000 1.005 145 S CB 1.280 64.480 63.200 0.001 0.000 0.909 145 S HN 0.753 nan 8.310 nan 0.000 0.555 146 S N 0.513 116.208 115.700 -0.008 0.000 2.402 146 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 146 S C 1.141 175.732 174.600 -0.015 0.000 1.021 146 S CA 1.141 59.337 58.200 -0.008 0.000 0.974 146 S CB -0.769 62.430 63.200 -0.002 0.000 0.800 146 S HN 0.765 nan 8.310 nan 0.000 0.484 147 D N 1.823 122.210 120.400 -0.021 0.000 2.117 147 D HA 0.017 4.655 4.640 -0.003 0.000 0.197 147 D C 1.916 178.180 176.300 -0.060 0.000 0.987 147 D CA 1.161 55.142 54.000 -0.031 0.000 0.829 147 D CB -0.286 40.498 40.800 -0.026 0.000 0.961 147 D HN 0.474 nan 8.370 nan 0.000 0.460 148 I N 0.742 121.257 120.570 -0.091 0.000 2.353 148 I HA -0.199 3.970 4.170 -0.003 0.000 0.248 148 I C 2.262 178.320 176.117 -0.100 0.000 1.119 148 I CA 0.853 62.045 61.300 -0.181 0.000 1.417 148 I CB -0.071 37.774 38.000 -0.258 0.000 1.078 148 I HN -0.087 nan 8.210 nan 0.000 0.421 149 K N 0.507 120.881 120.400 -0.042 0.000 2.097 149 K HA -0.241 4.077 4.320 -0.003 0.000 0.206 149 K C 2.044 178.688 176.600 0.073 0.000 1.049 149 K CA 1.507 57.807 56.287 0.021 0.000 0.933 149 K CB -0.109 32.398 32.500 0.011 0.000 0.717 149 K HN 0.117 nan 8.250 nan 0.000 0.442 150 E N 1.327 121.541 120.200 0.024 0.000 2.152 150 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 150 E C 1.891 178.495 176.600 0.008 0.000 0.983 150 E CA 1.105 57.515 56.400 0.017 0.000 0.818 150 E CB 0.025 29.725 29.700 -0.001 0.000 0.758 150 E HN 0.123 nan 8.360 nan 0.000 0.467 151 R N -1.006 119.491 120.500 -0.005 0.000 2.092 151 R HA -0.122 4.216 4.340 -0.003 0.000 0.231 151 R C 2.072 178.383 176.300 0.017 0.000 1.119 151 R CA 1.344 57.432 56.100 -0.019 0.000 0.970 151 R CB -0.443 29.814 30.300 -0.072 0.000 0.864 151 R HN 0.300 nan 8.270 nan 0.000 0.440 152 F N 0.912 120.807 119.950 -0.092 0.000 2.146 152 F HA 0.007 4.533 4.527 -0.003 0.000 0.298 152 F C 2.040 177.818 175.800 -0.036 0.000 1.096 152 F CA 1.237 59.198 58.000 -0.066 0.000 1.275 152 F CB -0.465 38.487 39.000 -0.081 0.000 1.008 152 F HN 0.077 nan 8.300 nan 0.000 0.480 153 A N 0.032 122.802 122.820 -0.082 0.000 1.933 153 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 153 A C 2.134 179.624 177.584 -0.157 0.000 1.175 153 A CA 1.570 53.518 52.037 -0.148 0.000 0.628 153 A CB -0.657 18.327 19.000 -0.027 0.000 0.814 153 A HN 0.490 nan 8.150 nan 0.000 0.444 154 Q N -1.036 118.703 119.800 -0.101 0.000 2.119 154 Q HA -0.113 4.225 4.340 -0.003 0.000 0.201 154 Q C 2.067 178.019 176.000 -0.080 0.000 0.972 154 Q CA 1.226 56.986 55.803 -0.071 0.000 0.847 154 Q CB -0.532 28.182 28.738 -0.040 0.000 0.903 154 Q HN 0.594 nan 8.270 nan 0.000 0.433 155 L N 0.179 121.331 121.223 -0.118 0.000 2.093 155 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 155 L C 2.224 179.055 176.870 -0.065 0.000 1.085 155 L CA 1.452 56.251 54.840 -0.067 0.000 0.755 155 L CB -0.679 41.333 42.059 -0.079 0.000 0.904 155 L HN 0.150 nan 8.230 nan 0.000 0.435 156 C N -0.346 118.778 119.300 -0.293 0.000 2.429 156 C HA -0.169 4.289 4.460 -0.003 0.000 0.277 156 C C 2.714 177.669 174.990 -0.058 0.000 1.262 156 C CA 1.105 59.977 59.018 -0.243 0.000 1.733 156 C CB -0.830 26.683 27.740 -0.378 0.000 2.010 156 C HN 0.661 nan 8.230 nan 0.000 0.483 157 E N 0.860 121.017 120.200 -0.070 0.000 2.085 157 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 157 E C 2.030 178.622 176.600 -0.013 0.000 0.994 157 E CA 1.352 57.732 56.400 -0.034 0.000 0.801 157 E CB -0.225 29.450 29.700 -0.042 0.000 0.743 157 E HN 0.684 nan 8.360 nan 0.000 0.453 158 E N -0.592 119.603 120.200 -0.007 0.000 2.209 158 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 158 E C 1.431 177.950 176.600 -0.135 0.000 0.993 158 E CA 0.939 57.304 56.400 -0.058 0.000 0.819 158 E CB 0.042 29.707 29.700 -0.059 0.000 0.745 158 E HN 0.440 nan 8.360 nan 0.000 0.477 159 H N -1.727 117.314 119.070 -0.048 0.000 2.539 159 H HA 0.154 4.709 4.556 -0.002 0.000 0.269 159 H C 1.015 176.339 175.328 -0.007 0.000 0.980 159 H CA 0.604 56.641 56.048 -0.017 0.000 1.152 159 H CB 1.096 30.871 29.762 0.021 0.000 1.407 159 H HN 0.365 nan 8.280 nan 0.000 0.564 160 G N 1.591 110.423 108.800 0.052 0.000 2.132 160 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.234 160 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.234 160 G C 0.108 175.024 174.900 0.027 0.000 0.989 160 G CA -0.057 45.059 45.100 0.028 0.000 0.676 160 G HN 0.307 nan 8.290 nan 0.000 0.522 161 I N 1.174 121.758 120.570 0.023 0.000 2.312 161 I HA 0.462 4.630 4.170 -0.003 0.000 0.290 161 I C 0.733 176.837 176.117 -0.022 0.000 1.008 161 I CA -0.988 60.311 61.300 -0.001 0.000 1.226 161 I CB 1.054 39.044 38.000 -0.016 0.000 1.371 161 I HN -0.032 nan 8.210 nan 0.000 0.468 162 L N 6.016 127.229 121.223 -0.017 0.000 2.454 162 L HA 0.410 4.748 4.340 -0.003 0.000 0.256 162 L C 1.658 178.517 176.870 -0.020 0.000 1.136 162 L CA -0.405 54.424 54.840 -0.019 0.000 0.804 162 L CB 0.196 42.247 42.059 -0.013 0.000 1.181 162 L HN 0.465 nan 8.230 nan 0.000 0.469 163 R N 0.605 121.094 120.500 -0.017 0.000 2.139 163 R HA -0.199 4.139 4.340 -0.003 0.000 0.243 163 R C 2.084 178.382 176.300 -0.003 0.000 1.145 163 R CA 1.533 57.627 56.100 -0.010 0.000 0.976 163 R CB -0.428 29.868 30.300 -0.007 0.000 0.866 163 R HN 0.864 nan 8.270 nan 0.000 0.449 164 E N 1.152 121.349 120.200 -0.005 0.000 2.338 164 E HA -0.130 4.218 4.350 -0.003 0.000 0.197 164 E C 1.037 177.635 176.600 -0.004 0.000 1.007 164 E CA 1.340 57.738 56.400 -0.004 0.000 0.849 164 E CB -0.722 28.975 29.700 -0.006 0.000 0.774 164 E HN 0.641 nan 8.360 nan 0.000 0.506 165 N N -0.865 117.831 118.700 -0.006 0.000 2.251 165 N HA 0.282 5.020 4.740 -0.003 0.000 0.217 165 N C -0.497 175.015 175.510 0.004 0.000 1.124 165 N CA -0.229 52.816 53.050 -0.008 0.000 0.843 165 N CB 0.671 39.149 38.487 -0.014 0.000 1.024 165 N HN 0.324 nan 8.380 nan 0.000 0.501 166 I N 1.742 122.321 120.570 0.014 0.000 2.362 166 I HA 0.353 4.521 4.170 -0.003 0.000 0.289 166 I C -0.601 175.540 176.117 0.039 0.000 0.994 166 I CA -0.581 60.745 61.300 0.044 0.000 1.158 166 I CB 1.664 39.696 38.000 0.053 0.000 1.315 166 I HN -0.137 nan 8.210 nan 0.000 0.451 167 I N 5.218 125.810 120.570 0.037 0.000 2.382 167 I HA 0.208 4.377 4.170 -0.003 0.000 0.286 167 I C -0.338 175.789 176.117 0.017 0.000 1.002 167 I CA -0.561 60.753 61.300 0.023 0.000 1.135 167 I CB 1.567 39.574 38.000 0.012 0.000 1.288 167 I HN 0.496 nan 8.210 nan 0.000 0.448 168 D N 7.350 127.764 120.400 0.023 0.000 2.325 168 D HA 0.127 4.765 4.640 -0.003 0.000 0.251 168 D C 0.163 176.483 176.300 0.034 0.000 1.196 168 D CA -0.139 53.870 54.000 0.016 0.000 0.866 168 D CB 1.403 42.215 40.800 0.020 0.000 1.101 168 D HN 0.308 nan 8.370 nan 0.000 0.476 169 L N 3.551 124.797 121.223 0.039 0.000 2.769 169 L HA 0.013 4.351 4.340 -0.003 0.000 0.240 169 L C 2.139 179.097 176.870 0.147 0.000 1.163 169 L CA 0.230 55.144 54.840 0.123 0.000 0.962 169 L CB -0.898 41.264 42.059 0.171 0.000 1.258 169 L HN 0.418 nan 8.230 nan 0.000 0.513 170 S N -1.147 114.600 115.700 0.079 0.000 2.493 170 S HA -0.161 4.307 4.470 -0.003 0.000 0.243 170 S C 1.363 175.998 174.600 0.058 0.000 0.991 170 S CA 1.393 59.633 58.200 0.066 0.000 0.957 170 S CB -0.918 62.298 63.200 0.027 0.000 0.756 170 S HN 0.581 nan 8.310 nan 0.000 0.521 171 N N -0.051 118.685 118.700 0.060 0.000 2.204 171 N HA 0.710 5.448 4.740 -0.003 0.000 0.219 171 N C 1.035 176.570 175.510 0.042 0.000 1.151 171 N CA 0.265 53.338 53.050 0.039 0.000 0.867 171 N CB 0.102 38.605 38.487 0.028 0.000 1.043 171 N HN 0.706 nan 8.380 nan 0.000 0.516 172 A N 0.224 123.091 122.820 0.079 0.000 2.551 172 A HA 0.157 4.475 4.320 -0.003 0.000 0.252 172 A C 1.146 178.686 177.584 -0.073 0.000 1.199 172 A CA 0.401 52.465 52.037 0.046 0.000 0.972 172 A CB -0.582 18.503 19.000 0.143 0.000 1.153 172 A HN 0.638 nan 8.150 nan 0.000 0.559 173 N N -0.874 117.861 118.700 0.058 0.000 2.383 173 N HA 0.092 4.830 4.740 -0.003 0.000 0.192 173 N C 0.594 176.138 175.510 0.057 0.000 1.141 173 N CA -0.273 52.814 53.050 0.062 0.000 0.851 173 N CB 0.315 39.040 38.487 0.397 0.000 0.976 173 N HN 0.293 nan 8.380 nan 0.000 0.465 174 R N 0.000 120.491 120.500 -0.016 0.000 2.786 174 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 174 R CA 0.000 56.103 56.100 0.006 0.000 0.921 174 R CB 0.000 30.302 30.300 0.003 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535