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 2iu7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.796 125.370 120.570 0.008 0.000 2.815 2 I HA 0.124 4.296 4.170 0.004 0.000 0.291 2 I C -0.551 175.571 176.117 0.009 0.000 1.209 2 I CA 0.652 61.958 61.300 0.010 0.000 1.431 2 I CB 0.305 38.312 38.000 0.011 0.000 1.351 2 I HN 0.613 nan 8.210 nan 0.000 0.585 3 Q N 5.813 125.619 119.800 0.010 0.000 2.397 3 Q HA 0.520 4.863 4.340 0.004 0.000 0.275 3 Q C -1.109 174.895 176.000 0.008 0.000 1.090 3 Q CA -0.750 55.058 55.803 0.008 0.000 0.809 3 Q CB 2.200 30.942 28.738 0.008 0.000 1.362 3 Q HN 0.752 nan 8.270 nan 0.000 0.431 4 S N 0.516 116.219 115.700 0.005 0.000 2.595 4 S HA 0.639 5.112 4.470 0.004 0.000 0.281 4 S C -0.635 173.966 174.600 0.001 0.000 1.117 4 S CA -0.883 57.320 58.200 0.004 0.000 0.873 4 S CB 2.413 65.615 63.200 0.004 0.000 1.108 4 S HN 0.367 nan 8.310 nan 0.000 0.477 5 Q N 0.705 120.504 119.800 -0.001 0.000 2.215 5 Q HA 0.542 4.884 4.340 0.004 0.000 0.256 5 Q C 0.518 176.515 176.000 -0.004 0.000 0.972 5 Q CA -0.563 55.239 55.803 -0.003 0.000 0.889 5 Q CB 1.776 30.511 28.738 -0.005 0.000 1.281 5 Q HN 0.935 nan 8.270 nan 0.000 0.456 6 I N -2.461 118.106 120.570 -0.004 0.000 4.439 6 I HA 0.364 4.537 4.170 0.004 0.000 0.331 6 I C 0.029 176.143 176.117 -0.006 0.000 1.345 6 I CA -0.260 61.037 61.300 -0.005 0.000 1.193 6 I CB 0.722 38.720 38.000 -0.004 0.000 1.221 6 I HN 0.241 nan 8.210 nan 0.000 0.429 7 N N 2.231 120.927 118.700 -0.006 0.000 2.491 7 N HA 0.277 5.020 4.740 0.004 0.000 0.274 7 N C 0.956 176.461 175.510 -0.008 0.000 1.023 7 N CA -0.806 52.240 53.050 -0.006 0.000 0.902 7 N CB 1.441 39.925 38.487 -0.005 0.000 1.267 7 N HN 0.292 nan 8.380 nan 0.000 0.503 8 R N 2.846 123.340 120.500 -0.009 0.000 2.159 8 R HA -0.095 4.247 4.340 0.004 0.000 0.237 8 R C 0.251 176.545 176.300 -0.010 0.000 1.131 8 R CA 1.083 57.176 56.100 -0.012 0.000 0.982 8 R CB -0.335 29.956 30.300 -0.014 0.000 0.868 8 R HN 0.381 nan 8.270 nan 0.000 0.453 9 N N 1.215 119.910 118.700 -0.007 0.000 2.223 9 N HA -0.092 4.651 4.740 0.004 0.000 0.185 9 N C 1.718 177.225 175.510 -0.004 0.000 1.016 9 N CA 1.050 54.097 53.050 -0.005 0.000 0.863 9 N CB -0.125 38.360 38.487 -0.004 0.000 0.983 9 N HN 0.218 nan 8.380 nan 0.000 0.429 10 I N 1.386 121.953 120.570 -0.004 0.000 2.091 10 I HA -0.233 3.939 4.170 0.004 0.000 0.239 10 I C 2.190 178.305 176.117 -0.004 0.000 1.061 10 I CA 1.317 62.615 61.300 -0.003 0.000 1.317 10 I CB -0.795 37.203 38.000 -0.003 0.000 1.031 10 I HN 0.119 nan 8.210 nan 0.000 0.401 11 R N 0.374 120.870 120.500 -0.007 0.000 2.115 11 R HA 0.012 4.354 4.340 0.004 0.000 0.226 11 R C 2.295 178.591 176.300 -0.008 0.000 1.100 11 R CA 0.688 56.783 56.100 -0.009 0.000 0.980 11 R CB -0.576 29.714 30.300 -0.015 0.000 0.875 11 R HN 0.413 nan 8.270 nan 0.000 0.445 12 L N 0.600 121.819 121.223 -0.008 0.000 2.093 12 L HA -0.166 4.177 4.340 0.004 0.000 0.208 12 L C 1.728 178.598 176.870 0.001 0.000 1.085 12 L CA 1.154 55.990 54.840 -0.005 0.000 0.755 12 L CB -0.441 41.614 42.059 -0.007 0.000 0.904 12 L HN 0.041 nan 8.230 nan 0.000 0.435 13 D N 0.163 120.563 120.400 0.000 0.000 2.117 13 D HA -0.186 4.456 4.640 0.004 0.000 0.197 13 D C 2.059 178.362 176.300 0.005 0.000 0.987 13 D CA 1.035 55.036 54.000 0.003 0.000 0.829 13 D CB -0.148 40.653 40.800 0.001 0.000 0.961 13 D HN 0.129 nan 8.370 nan 0.000 0.460 14 L N 1.013 122.238 121.223 0.004 0.000 2.046 14 L HA -0.089 4.253 4.340 0.004 0.000 0.208 14 L C 2.107 178.984 176.870 0.011 0.000 1.077 14 L CA 1.795 56.638 54.840 0.006 0.000 0.747 14 L CB -0.849 41.212 42.059 0.003 0.000 0.896 14 L HN -0.022 nan 8.230 nan 0.000 0.432 15 A N -0.643 122.183 122.820 0.011 0.000 1.908 15 A HA -0.246 4.076 4.320 0.004 0.000 0.218 15 A C 1.996 179.598 177.584 0.030 0.000 1.181 15 A CA 2.011 54.062 52.037 0.023 0.000 0.627 15 A CB -0.898 18.112 19.000 0.016 0.000 0.818 15 A HN 0.569 nan 8.150 nan 0.000 0.445 16 D N 0.044 120.457 120.400 0.021 0.000 2.117 16 D HA -0.055 4.588 4.640 0.004 0.000 0.197 16 D C 2.223 178.533 176.300 0.016 0.000 0.987 16 D CA 1.530 55.542 54.000 0.020 0.000 0.829 16 D CB -0.480 40.328 40.800 0.014 0.000 0.961 16 D HN 0.447 nan 8.370 nan 0.000 0.460 17 A N 0.763 123.590 122.820 0.012 0.000 1.898 17 A HA -0.111 4.211 4.320 0.004 0.000 0.216 17 A C 2.384 179.972 177.584 0.007 0.000 1.181 17 A CA 0.736 52.778 52.037 0.007 0.000 0.620 17 A CB -0.685 18.318 19.000 0.006 0.000 0.819 17 A HN 0.166 nan 8.150 nan 0.000 0.442 18 I N -0.270 120.309 120.570 0.014 0.000 2.208 18 I HA -0.276 3.897 4.170 0.004 0.000 0.245 18 I C 2.332 178.452 176.117 0.007 0.000 1.097 18 I CA 1.213 62.523 61.300 0.015 0.000 1.363 18 I CB -0.256 37.764 38.000 0.034 0.000 1.051 18 I HN 0.306 nan 8.210 nan 0.000 0.413 19 L N -0.404 120.832 121.223 0.022 0.000 2.093 19 L HA -0.210 4.132 4.340 0.004 0.000 0.208 19 L C 2.501 179.364 176.870 -0.011 0.000 1.085 19 L CA 0.737 55.586 54.840 0.014 0.000 0.755 19 L CB -0.468 41.622 42.059 0.052 0.000 0.904 19 L HN 0.285 nan 8.230 nan 0.000 0.435 20 L N -0.624 120.597 121.223 -0.004 0.000 2.027 20 L HA -0.194 4.148 4.340 0.004 0.000 0.206 20 L C 2.774 179.632 176.870 -0.020 0.000 1.074 20 L CA 1.983 56.817 54.840 -0.010 0.000 0.745 20 L CB -0.605 41.452 42.059 -0.004 0.000 0.898 20 L HN 0.179 nan 8.230 nan 0.000 0.433 21 S N -0.720 114.968 115.700 -0.020 0.000 2.359 21 S HA -0.301 4.172 4.470 0.004 0.000 0.224 21 S C 2.234 176.808 174.600 -0.043 0.000 1.035 21 S CA 1.843 60.027 58.200 -0.025 0.000 1.018 21 S CB -0.401 62.787 63.200 -0.019 0.000 0.876 21 S HN 0.527 nan 8.310 nan 0.000 0.448 22 K N 0.572 120.934 120.400 -0.063 0.000 2.044 22 K HA -0.111 4.211 4.320 0.004 0.000 0.210 22 K C 2.180 178.718 176.600 -0.103 0.000 1.049 22 K CA 1.474 57.695 56.287 -0.110 0.000 0.927 22 K CB -0.622 31.770 32.500 -0.181 0.000 0.713 22 K HN 0.421 nan 8.250 nan 0.000 0.443 23 A N 1.157 123.930 122.820 -0.078 0.000 1.930 23 A HA -0.152 4.171 4.320 0.004 0.000 0.217 23 A C 1.891 179.448 177.584 -0.044 0.000 1.175 23 A CA 1.660 53.661 52.037 -0.060 0.000 0.627 23 A CB -0.345 18.633 19.000 -0.038 0.000 0.815 23 A HN 0.344 nan 8.150 nan 0.000 0.443 24 K N -0.283 120.095 120.400 -0.036 0.000 2.147 24 K HA -0.105 4.218 4.320 0.004 0.000 0.205 24 K C 1.588 178.170 176.600 -0.030 0.000 1.049 24 K CA 1.568 57.838 56.287 -0.027 0.000 0.936 24 K CB -0.103 32.384 32.500 -0.021 0.000 0.722 24 K HN 0.381 nan 8.250 nan 0.000 0.446 25 K N 0.474 120.850 120.400 -0.039 0.000 2.444 25 K HA -0.038 4.284 4.320 0.004 0.000 0.193 25 K C -0.221 176.352 176.600 -0.045 0.000 1.024 25 K CA 0.240 56.503 56.287 -0.039 0.000 1.077 25 K CB 0.311 32.786 32.500 -0.041 0.000 0.833 25 K HN 0.019 nan 8.250 nan 0.000 0.517 26 D N 0.686 121.055 120.400 -0.053 0.000 2.751 26 D HA -0.170 4.473 4.640 0.004 0.000 0.233 26 D C -1.097 175.160 176.300 -0.072 0.000 1.149 26 D CA 0.386 54.352 54.000 -0.056 0.000 0.682 26 D CB -0.652 40.126 40.800 -0.037 0.000 1.068 26 D HN -0.061 nan 8.370 nan 0.000 0.429 27 L N 0.304 121.466 121.223 -0.103 0.000 2.421 27 L HA 0.522 4.865 4.340 0.004 0.000 0.263 27 L C 1.110 177.871 176.870 -0.181 0.000 1.122 27 L CA -0.364 54.404 54.840 -0.121 0.000 0.804 27 L CB 1.333 43.315 42.059 -0.128 0.000 1.150 27 L HN 0.261 nan 8.230 nan 0.000 0.457 28 S N 0.078 115.690 115.700 -0.148 0.000 2.651 28 S HA 0.450 4.922 4.470 0.004 0.000 0.291 28 S C 0.988 175.475 174.600 -0.188 0.000 1.141 28 S CA -0.525 57.578 58.200 -0.162 0.000 1.027 28 S CB 0.530 63.709 63.200 -0.034 0.000 1.043 28 S HN 0.368 nan 8.310 nan 0.000 0.530 29 F N 0.830 120.784 119.950 0.006 0.000 2.216 29 F HA 0.010 4.540 4.527 0.005 0.000 0.300 29 F C 2.792 178.598 175.800 0.010 0.000 1.085 29 F CA 1.263 59.266 58.000 0.006 0.000 1.326 29 F CB -0.651 38.351 39.000 0.004 0.000 1.027 29 F HN 0.787 nan 8.300 nan 0.000 0.497 30 A N 0.333 123.260 122.820 0.177 0.000 1.858 30 A HA -0.286 4.037 4.320 0.004 0.000 0.216 30 A C 2.102 179.727 177.584 0.068 0.000 1.190 30 A CA 2.004 54.104 52.037 0.106 0.000 0.617 30 A CB -0.978 18.068 19.000 0.078 0.000 0.827 30 A HN 0.473 nan 8.150 nan 0.000 0.443 31 E N -0.121 120.102 120.200 0.038 0.000 2.110 31 E HA -0.172 4.180 4.350 0.004 0.000 0.193 31 E C 1.793 178.406 176.600 0.022 0.000 0.988 31 E CA 1.425 57.836 56.400 0.018 0.000 0.804 31 E CB -0.340 29.357 29.700 -0.005 0.000 0.745 31 E HN 0.635 nan 8.360 nan 0.000 0.458 32 I N 1.009 121.594 120.570 0.025 0.000 2.226 32 I HA -0.240 3.933 4.170 0.004 0.000 0.245 32 I C 2.542 178.698 176.117 0.065 0.000 1.100 32 I CA 1.163 62.486 61.300 0.038 0.000 1.374 32 I CB -0.300 37.725 38.000 0.042 0.000 1.057 32 I HN 0.268 nan 8.210 nan 0.000 0.413 33 A N -0.606 122.268 122.820 0.090 0.000 2.014 33 A HA -0.100 4.223 4.320 0.004 0.000 0.218 33 A C 0.869 178.490 177.584 0.063 0.000 1.163 33 A CA 0.609 52.700 52.037 0.089 0.000 0.652 33 A CB -0.448 18.614 19.000 0.104 0.000 0.808 33 A HN 0.261 nan 8.150 nan 0.000 0.449 34 D N -0.273 120.158 120.400 0.050 0.000 2.531 34 D HA 0.310 4.952 4.640 0.004 0.000 0.239 34 D C 1.323 177.640 176.300 0.030 0.000 1.144 34 D CA 1.832 55.853 54.000 0.035 0.000 0.869 34 D CB 0.486 41.302 40.800 0.028 0.000 1.160 34 D HN 0.529 nan 8.370 nan 0.000 0.484 35 G N 2.377 111.191 108.800 0.024 0.000 2.195 35 G HA2 -0.334 3.628 3.960 0.004 0.000 0.246 35 G HA3 -0.334 3.628 3.960 0.004 0.000 0.246 35 G C 1.285 176.199 174.900 0.023 0.000 0.984 35 G CA 0.544 45.656 45.100 0.020 0.000 0.633 35 G HN 0.533 nan 8.290 nan 0.000 0.525 36 T N 0.196 114.769 114.554 0.032 0.000 3.014 36 T HA 0.360 4.713 4.350 0.004 0.000 0.263 36 T C 2.251 176.966 174.700 0.026 0.000 1.078 36 T CA 2.094 64.217 62.100 0.038 0.000 1.135 36 T CB -0.360 68.545 68.868 0.062 0.000 0.895 36 T HN 2.019 nan 8.240 nan 0.000 0.480 37 G N 1.135 109.946 108.800 0.018 0.000 2.162 37 G HA2 -0.227 3.736 3.960 0.004 0.000 0.260 37 G HA3 -0.227 3.736 3.960 0.004 0.000 0.260 37 G C -0.001 174.895 174.900 -0.006 0.000 0.976 37 G CA 0.194 45.295 45.100 0.002 0.000 0.655 37 G HN 0.511 nan 8.290 nan 0.000 0.533 38 L N -0.179 121.055 121.223 0.018 0.000 2.341 38 L HA 0.825 5.168 4.340 0.004 0.000 0.267 38 L C 0.864 177.770 176.870 0.061 0.000 1.009 38 L CA -0.884 53.968 54.840 0.021 0.000 0.819 38 L CB 1.929 44.034 42.059 0.076 0.000 1.323 38 L HN 0.235 nan 8.230 nan 0.000 0.425 39 A N 0.699 123.556 122.820 0.061 0.000 2.462 39 A HA 0.075 4.398 4.320 0.004 0.000 0.243 39 A C 1.121 178.769 177.584 0.107 0.000 1.076 39 A CA -0.038 52.040 52.037 0.068 0.000 0.773 39 A CB 0.322 19.352 19.000 0.049 0.000 1.010 39 A HN 0.969 nan 8.150 nan 0.000 0.493 40 E N 1.790 122.032 120.200 0.071 0.000 2.097 40 E HA -0.242 4.110 4.350 0.004 0.000 0.196 40 E C 2.013 178.632 176.600 0.033 0.000 1.000 40 E CA 1.571 58.011 56.400 0.067 0.000 0.804 40 E CB -0.134 29.600 29.700 0.057 0.000 0.740 40 E HN 0.822 nan 8.360 nan 0.000 0.454 41 A N 0.338 123.172 122.820 0.023 0.000 1.933 41 A HA -0.169 4.153 4.320 0.004 0.000 0.218 41 A C 1.951 179.538 177.584 0.005 0.000 1.175 41 A CA 1.210 53.236 52.037 -0.018 0.000 0.628 41 A CB -0.760 18.233 19.000 -0.012 0.000 0.814 41 A HN 0.485 nan 8.150 nan 0.000 0.444 42 F N 0.429 120.356 119.950 -0.038 0.000 2.128 42 F HA -0.106 4.425 4.527 0.005 0.000 0.295 42 F C 2.238 178.027 175.800 -0.017 0.000 1.100 42 F CA 1.879 59.865 58.000 -0.024 0.000 1.260 42 F CB -0.152 38.839 39.000 -0.015 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 V N -0.222 119.764 119.914 0.120 0.000 2.358 43 V HA -0.289 3.834 4.120 0.004 0.000 0.246 43 V C 2.289 178.353 176.094 -0.050 0.000 1.047 43 V CA 2.324 64.655 62.300 0.051 0.000 1.035 43 V CB -1.131 30.770 31.823 0.130 0.000 0.658 43 V HN 0.414 nan 8.190 nan 0.000 0.452 44 T N 0.645 115.157 114.554 -0.070 0.000 2.684 44 T HA -0.207 4.146 4.350 0.004 0.000 0.267 44 T C 2.093 176.658 174.700 -0.225 0.000 1.036 44 T CA 1.740 63.726 62.100 -0.191 0.000 1.148 44 T CB -0.490 68.122 68.868 -0.427 0.000 0.863 44 T HN 0.576 nan 8.240 nan 0.000 0.436 45 A N 1.408 124.076 122.820 -0.254 0.000 1.940 45 A HA 0.086 4.408 4.320 0.004 0.000 0.219 45 A C 2.629 180.054 177.584 -0.265 0.000 1.176 45 A CA 1.958 53.838 52.037 -0.263 0.000 0.631 45 A CB -1.077 17.750 19.000 -0.287 0.000 0.814 45 A HN 0.528 nan 8.150 nan 0.000 0.446 46 A N -0.220 122.402 122.820 -0.331 0.000 1.873 46 A HA -0.004 4.319 4.320 0.004 0.000 0.215 46 A C 2.138 179.654 177.584 -0.113 0.000 1.186 46 A CA 1.374 53.261 52.037 -0.250 0.000 0.616 46 A CB -0.618 18.229 19.000 -0.256 0.000 0.823 46 A HN 0.469 nan 8.150 nan 0.000 0.442 47 L N -0.608 120.578 121.223 -0.062 0.000 2.081 47 L HA -0.172 4.170 4.340 0.004 0.000 0.212 47 L C 1.873 178.742 176.870 -0.001 0.000 1.080 47 L CA 1.055 55.902 54.840 0.012 0.000 0.754 47 L CB -0.518 41.608 42.059 0.110 0.000 0.893 47 L HN 0.367 nan 8.230 nan 0.000 0.433 48 L N -0.498 120.698 121.223 -0.045 0.000 2.612 48 L HA 0.180 4.523 4.340 0.004 0.000 0.230 48 L C 1.286 178.123 176.870 -0.055 0.000 1.140 48 L CA 0.461 55.275 54.840 -0.045 0.000 0.896 48 L CB -0.326 41.685 42.059 -0.081 0.000 1.065 48 L HN 0.478 nan 8.230 nan 0.000 0.447 49 G N -0.193 108.569 108.800 -0.064 0.000 2.141 49 G HA2 -0.217 3.746 3.960 0.004 0.000 0.231 49 G HA3 -0.217 3.746 3.960 0.004 0.000 0.231 49 G C 0.685 175.541 174.900 -0.073 0.000 0.984 49 G CA -0.068 44.998 45.100 -0.056 0.000 0.660 49 G HN 0.349 nan 8.290 nan 0.000 0.525 50 Q N -0.927 118.807 119.800 -0.110 0.000 2.189 50 Q HA 0.266 4.609 4.340 0.004 0.000 0.223 50 Q C 0.757 176.667 176.000 -0.150 0.000 0.828 50 Q CA 0.621 56.355 55.803 -0.113 0.000 0.967 50 Q CB 0.936 29.605 28.738 -0.114 0.000 1.139 50 Q HN 0.626 nan 8.270 nan 0.000 0.497 51 Q N -0.480 119.189 119.800 -0.217 0.000 2.553 51 Q HA 0.733 5.075 4.340 0.004 0.000 0.293 51 Q C -1.299 174.599 176.000 -0.170 0.000 1.038 51 Q CA -0.675 54.965 55.803 -0.272 0.000 0.777 51 Q CB 2.096 30.352 28.738 -0.802 0.000 1.487 51 Q HN 0.058 nan 8.270 nan 0.000 0.426 52 A N 1.218 124.015 122.820 -0.039 0.000 2.305 52 A HA 0.727 5.049 4.320 0.004 0.000 0.322 52 A C -0.648 177.018 177.584 0.138 0.000 1.187 52 A CA -0.517 51.544 52.037 0.040 0.000 0.825 52 A CB 0.485 19.527 19.000 0.070 0.000 1.164 52 A HN 0.550 nan 8.150 nan 0.000 0.498 53 L N 3.113 124.398 121.223 0.103 0.000 2.312 53 L HA 0.345 4.688 4.340 0.004 0.000 0.281 53 L C -2.099 174.840 176.870 0.114 0.000 1.070 53 L CA -1.906 53.028 54.840 0.156 0.000 0.805 53 L CB 1.425 43.546 42.059 0.102 0.000 1.174 53 L HN 0.469 nan 8.230 nan 0.000 0.434 54 P HA -0.012 nan 4.420 nan 0.000 0.269 54 P C 0.168 177.499 177.300 0.051 0.000 1.217 54 P CA 0.011 63.149 63.100 0.064 0.000 0.783 54 P CB 0.786 32.514 31.700 0.045 0.000 0.898 55 A N 2.050 124.890 122.820 0.035 0.000 1.908 55 A HA -0.231 4.091 4.320 0.004 0.000 0.218 55 A C 1.762 179.362 177.584 0.027 0.000 1.181 55 A CA 2.044 54.098 52.037 0.028 0.000 0.627 55 A CB -1.259 17.753 19.000 0.020 0.000 0.818 55 A HN 0.491 nan 8.150 nan 0.000 0.445 56 D N -0.156 120.259 120.400 0.025 0.000 2.117 56 D HA -0.023 4.620 4.640 0.004 0.000 0.197 56 D C 2.267 178.584 176.300 0.029 0.000 0.987 56 D CA 1.531 55.544 54.000 0.022 0.000 0.829 56 D CB -0.434 40.376 40.800 0.017 0.000 0.961 56 D HN 0.414 nan 8.370 nan 0.000 0.460 57 A N 0.953 123.797 122.820 0.040 0.000 1.902 57 A HA -0.042 4.281 4.320 0.004 0.000 0.217 57 A C 2.306 179.921 177.584 0.050 0.000 1.181 57 A CA 2.199 54.268 52.037 0.053 0.000 0.623 57 A CB -0.764 18.284 19.000 0.080 0.000 0.818 57 A HN 0.227 nan 8.150 nan 0.000 0.443 58 A N -0.363 122.485 122.820 0.048 0.000 1.908 58 A HA -0.182 4.141 4.320 0.004 0.000 0.218 58 A C 2.268 179.870 177.584 0.029 0.000 1.181 58 A CA 1.638 53.699 52.037 0.039 0.000 0.627 58 A CB -0.444 18.577 19.000 0.035 0.000 0.818 58 A HN 0.542 nan 8.150 nan 0.000 0.445 59 R N -1.455 119.061 120.500 0.025 0.000 2.090 59 R HA -0.020 4.323 4.340 0.004 0.000 0.228 59 R C 2.096 178.407 176.300 0.018 0.000 1.110 59 R CA 1.170 57.281 56.100 0.019 0.000 0.973 59 R CB -0.388 29.921 30.300 0.016 0.000 0.869 59 R HN 0.496 nan 8.270 nan 0.000 0.440 60 L N 0.883 122.119 121.223 0.022 0.000 2.005 60 L HA -0.130 4.212 4.340 0.004 0.000 0.207 60 L C 2.260 179.143 176.870 0.022 0.000 1.072 60 L CA 1.610 56.463 54.840 0.021 0.000 0.744 60 L CB -0.554 41.520 42.059 0.025 0.000 0.895 60 L HN 0.052 nan 8.230 nan 0.000 0.433 61 V N -2.099 117.832 119.914 0.030 0.000 2.490 61 V HA -0.040 4.083 4.120 0.004 0.000 0.250 61 V C 2.344 178.450 176.094 0.019 0.000 1.061 61 V CA 1.625 63.943 62.300 0.029 0.000 1.064 61 V CB -2.061 29.787 31.823 0.043 0.000 0.670 61 V HN 0.438 nan 8.190 nan 0.000 0.461 62 G N 0.120 108.931 108.800 0.018 0.000 2.440 62 G HA2 -0.179 3.783 3.960 0.004 0.000 0.218 62 G HA3 -0.179 3.783 3.960 0.004 0.000 0.218 62 G C 1.733 176.638 174.900 0.008 0.000 1.154 62 G CA 1.392 46.499 45.100 0.013 0.000 0.767 62 G HN 0.918 nan 8.290 nan 0.000 0.552 63 A N 0.894 123.719 122.820 0.008 0.000 1.873 63 A HA 0.027 4.350 4.320 0.004 0.000 0.215 63 A C 2.298 179.883 177.584 0.001 0.000 1.186 63 A CA 1.891 53.931 52.037 0.005 0.000 0.616 63 A CB -0.362 18.642 19.000 0.006 0.000 0.823 63 A HN 0.369 nan 8.150 nan 0.000 0.442 64 K N -0.659 119.742 120.400 0.002 0.000 2.152 64 K HA -0.049 4.274 4.320 0.004 0.000 0.206 64 K C 1.265 177.858 176.600 -0.011 0.000 1.048 64 K CA 1.342 57.626 56.287 -0.004 0.000 0.933 64 K CB -0.263 32.235 32.500 -0.003 0.000 0.721 64 K HN 0.452 nan 8.250 nan 0.000 0.447 65 L N 0.045 121.264 121.223 -0.008 0.000 2.640 65 L HA 0.075 4.417 4.340 0.004 0.000 0.230 65 L C -0.201 176.664 176.870 -0.008 0.000 1.123 65 L CA -0.214 54.619 54.840 -0.012 0.000 0.900 65 L CB 0.128 42.182 42.059 -0.009 0.000 1.146 65 L HN 0.152 nan 8.230 nan 0.000 0.484 66 D N 1.329 121.726 120.400 -0.005 0.000 2.697 66 D HA -0.198 4.444 4.640 0.004 0.000 0.238 66 D C -0.287 176.012 176.300 -0.001 0.000 1.152 66 D CA 0.565 54.563 54.000 -0.003 0.000 0.666 66 D CB -0.832 39.965 40.800 -0.005 0.000 1.037 66 D HN 0.139 nan 8.370 nan 0.000 0.423 67 L N 0.782 122.006 121.223 0.002 0.000 2.395 67 L HA 0.324 4.666 4.340 0.004 0.000 0.269 67 L C 1.291 178.163 176.870 0.003 0.000 1.133 67 L CA -0.829 54.013 54.840 0.003 0.000 0.812 67 L CB 0.633 42.696 42.059 0.006 0.000 1.125 67 L HN 0.199 nan 8.230 nan 0.000 0.452 68 D N 0.524 120.925 120.400 0.003 0.000 2.398 68 D HA -0.001 4.642 4.640 0.004 0.000 0.247 68 D C 0.675 176.978 176.300 0.005 0.000 1.227 68 D CA -0.426 53.575 54.000 0.003 0.000 0.980 68 D CB 0.679 41.481 40.800 0.002 0.000 1.106 68 D HN 0.347 nan 8.370 nan 0.000 0.493 69 E N -0.118 120.085 120.200 0.004 0.000 2.077 69 E HA -0.151 4.201 4.350 0.004 0.000 0.193 69 E C 1.356 177.959 176.600 0.006 0.000 0.989 69 E CA 1.087 57.490 56.400 0.005 0.000 0.800 69 E CB -0.255 29.448 29.700 0.005 0.000 0.746 69 E HN 0.510 nan 8.360 nan 0.000 0.452 70 D N 0.208 120.610 120.400 0.005 0.000 2.149 70 D HA -0.080 4.562 4.640 0.004 0.000 0.198 70 D C 2.022 178.325 176.300 0.005 0.000 0.990 70 D CA 0.934 54.936 54.000 0.004 0.000 0.839 70 D CB -0.199 40.603 40.800 0.003 0.000 0.948 70 D HN -0.014 nan 8.370 nan 0.000 0.460 71 S N -0.078 115.625 115.700 0.005 0.000 2.355 71 S HA -0.035 4.437 4.470 0.004 0.000 0.222 71 S C 2.158 176.762 174.600 0.008 0.000 1.031 71 S CA 0.379 58.583 58.200 0.006 0.000 0.993 71 S CB -0.073 63.130 63.200 0.006 0.000 0.859 71 S HN 0.254 nan 8.310 nan 0.000 0.453 72 I N 1.106 121.682 120.570 0.009 0.000 2.286 72 I HA -0.182 3.990 4.170 0.004 0.000 0.248 72 I C 2.282 178.407 176.117 0.013 0.000 1.115 72 I CA 0.781 62.088 61.300 0.012 0.000 1.392 72 I CB -0.278 37.729 38.000 0.012 0.000 1.065 72 I HN 0.236 nan 8.210 nan 0.000 0.418 73 L N 0.701 121.930 121.223 0.010 0.000 2.017 73 L HA -0.180 4.163 4.340 0.004 0.000 0.208 73 L C 2.298 179.174 176.870 0.010 0.000 1.073 73 L CA 1.806 56.652 54.840 0.010 0.000 0.745 73 L CB -0.468 41.596 42.059 0.008 0.000 0.894 73 L HN 0.127 nan 8.230 nan 0.000 0.432 74 L N -1.142 120.086 121.223 0.007 0.000 2.079 74 L HA -0.250 4.092 4.340 0.004 0.000 0.210 74 L C 2.458 179.331 176.870 0.005 0.000 1.081 74 L CA 1.200 56.043 54.840 0.005 0.000 0.752 74 L CB -0.516 41.545 42.059 0.003 0.000 0.896 74 L HN 0.318 nan 8.230 nan 0.000 0.433 75 L N -0.807 120.420 121.223 0.008 0.000 2.353 75 L HA -0.209 4.134 4.340 0.004 0.000 0.220 75 L C 2.216 179.095 176.870 0.015 0.000 1.133 75 L CA 0.968 55.812 54.840 0.007 0.000 0.798 75 L CB -0.276 41.791 42.059 0.013 0.000 0.922 75 L HN 0.383 nan 8.230 nan 0.000 0.445 76 Q N -1.019 118.793 119.800 0.020 0.000 2.392 76 Q HA 0.139 4.481 4.340 0.004 0.000 0.203 76 Q C 0.430 176.444 176.000 0.024 0.000 0.917 76 Q CA -0.000 55.820 55.803 0.029 0.000 0.939 76 Q CB 0.325 29.079 28.738 0.027 0.000 1.063 76 Q HN 0.462 nan 8.270 nan 0.000 0.516 77 M N 1.131 120.740 119.600 0.015 0.000 2.242 77 M HA 0.130 4.612 4.480 0.004 0.000 0.344 77 M C -0.106 176.201 176.300 0.011 0.000 1.140 77 M CA -0.311 54.996 55.300 0.012 0.000 1.160 77 M CB 0.752 33.355 32.600 0.006 0.000 1.491 77 M HN -0.031 nan 8.290 nan 0.000 0.459 78 I N 4.723 125.300 120.570 0.013 0.000 2.517 78 I HA 0.164 4.337 4.170 0.004 0.000 0.285 78 I C -1.865 174.253 176.117 0.001 0.000 1.106 78 I CA -2.297 59.011 61.300 0.013 0.000 1.402 78 I CB -0.485 37.525 38.000 0.016 0.000 1.399 78 I HN 0.332 nan 8.210 nan 0.000 0.535 79 P HA 0.120 nan 4.420 nan 0.000 0.276 79 P C -0.483 176.809 177.300 -0.014 0.000 1.252 79 P CA -0.733 62.357 63.100 -0.016 0.000 0.802 79 P CB 1.385 33.066 31.700 -0.031 0.000 1.035 80 L N 3.115 124.329 121.223 -0.015 0.000 2.312 80 L HA 0.225 4.568 4.340 0.004 0.000 0.287 80 L C 0.494 177.352 176.870 -0.021 0.000 1.091 80 L CA -0.147 54.684 54.840 -0.015 0.000 0.846 80 L CB -0.885 41.167 42.059 -0.012 0.000 1.219 80 L HN 0.399 nan 8.230 nan 0.000 0.439 81 R N 3.280 123.766 120.500 -0.023 0.000 2.615 81 R HA 0.612 4.954 4.340 0.004 0.000 0.270 81 R C 0.099 176.381 176.300 -0.030 0.000 1.081 81 R CA 0.070 56.151 56.100 -0.031 0.000 1.154 81 R CB 0.809 31.088 30.300 -0.035 0.000 1.063 81 R HN 0.859 nan 8.270 nan 0.000 0.519 82 G N 0.240 109.020 108.800 -0.034 0.000 2.372 82 G HA2 -0.095 3.868 3.960 0.004 0.000 0.207 82 G HA3 -0.095 3.868 3.960 0.004 0.000 0.207 82 G C 0.145 175.027 174.900 -0.030 0.000 1.473 82 G CA -0.432 44.650 45.100 -0.030 0.000 1.183 82 G HN 0.838 nan 8.290 nan 0.000 0.607 83 C N 1.182 120.462 119.300 -0.034 0.000 2.563 83 C HA 0.543 5.005 4.460 0.004 0.000 0.268 83 C C 1.303 176.280 174.990 -0.022 0.000 1.365 83 C CA -0.386 58.612 59.018 -0.032 0.000 1.754 83 C CB -1.137 26.576 27.740 -0.044 0.000 1.932 83 C HN 0.580 nan 8.230 nan 0.000 0.536 84 I N 2.891 123.449 120.570 -0.020 0.000 2.396 84 I HA 0.153 4.325 4.170 0.004 0.000 0.289 84 I C 1.330 177.437 176.117 -0.016 0.000 1.056 84 I CA 0.290 61.580 61.300 -0.016 0.000 1.365 84 I CB 0.741 38.728 38.000 -0.021 0.000 1.407 84 I HN 0.205 nan 8.210 nan 0.000 0.509 85 D N 4.148 124.541 120.400 -0.012 0.000 2.106 85 D HA -0.243 4.400 4.640 0.004 0.000 0.191 85 D C 0.597 176.888 176.300 -0.015 0.000 0.997 85 D CA 1.713 55.706 54.000 -0.011 0.000 0.834 85 D CB 0.256 41.052 40.800 -0.006 0.000 0.956 85 D HN 0.591 nan 8.370 nan 0.000 0.448 86 D N -1.517 118.871 120.400 -0.021 0.000 2.846 86 D HA 0.224 4.866 4.640 0.004 0.000 0.279 86 D C -0.003 176.274 176.300 -0.039 0.000 1.222 86 D CA -0.325 53.661 54.000 -0.024 0.000 0.769 86 D CB -0.014 40.775 40.800 -0.019 0.000 1.299 86 D HN 0.146 nan 8.370 nan 0.000 0.537 87 R N -0.065 120.409 120.500 -0.043 0.000 1.680 87 R HA -0.207 4.135 4.340 0.004 0.000 0.092 87 R C 0.011 176.227 176.300 -0.140 0.000 0.930 87 R CA 1.177 57.242 56.100 -0.060 0.000 1.943 87 R CB -1.525 28.751 30.300 -0.040 0.000 0.490 87 R HN 0.316 nan 8.270 nan 0.000 0.707 88 I N 3.343 123.809 120.570 -0.173 0.000 2.339 88 I HA 0.336 4.508 4.170 0.004 0.000 0.290 88 I C -2.060 173.981 176.117 -0.128 0.000 0.994 88 I CA -3.206 57.899 61.300 -0.324 0.000 1.191 88 I CB 0.759 38.611 38.000 -0.247 0.000 1.343 88 I HN -0.039 nan 8.210 nan 0.000 0.458 89 P HA 0.122 nan 4.420 nan 0.000 0.268 89 P C 0.984 178.362 177.300 0.130 0.000 1.205 89 P CA 0.047 63.188 63.100 0.068 0.000 0.771 89 P CB 0.509 32.291 31.700 0.136 0.000 0.858 90 T N -1.901 112.691 114.554 0.063 0.000 3.054 90 T HA -0.004 4.349 4.350 0.004 0.000 0.259 90 T C 0.498 175.225 174.700 0.045 0.000 1.092 90 T CA 0.201 62.317 62.100 0.027 0.000 1.121 90 T CB -0.506 68.362 68.868 -0.001 0.000 0.912 90 T HN 0.314 nan 8.240 nan 0.000 0.489 91 D N 2.624 123.077 120.400 0.088 0.000 2.348 91 D HA 0.263 4.905 4.640 0.004 0.000 0.253 91 D C -1.571 174.820 176.300 0.151 0.000 1.161 91 D CA -2.219 51.836 54.000 0.093 0.000 0.876 91 D CB 1.525 42.378 40.800 0.089 0.000 1.160 91 D HN -0.050 nan 8.370 nan 0.000 0.459 92 P HA -0.175 nan 4.420 nan 0.000 0.216 92 P C 1.084 178.500 177.300 0.194 0.000 1.154 92 P CA 1.414 64.601 63.100 0.145 0.000 0.865 92 P CB 0.135 31.878 31.700 0.073 0.000 0.789 93 T N -1.124 113.526 114.554 0.160 0.000 2.708 93 T HA -0.124 4.228 4.350 0.004 0.000 0.266 93 T C 1.803 176.676 174.700 0.288 0.000 1.037 93 T CA 1.474 63.684 62.100 0.184 0.000 1.146 93 T CB -0.721 68.243 68.868 0.160 0.000 0.865 93 T HN 0.111 nan 8.240 nan 0.000 0.435 94 M N -0.055 119.704 119.600 0.265 0.000 2.200 94 M HA 0.089 4.571 4.480 0.004 0.000 0.265 94 M C 2.067 178.550 176.300 0.305 0.000 1.066 94 M CA 1.287 56.765 55.300 0.296 0.000 1.127 94 M CB -0.455 32.247 32.600 0.169 0.000 1.379 94 M HN 0.174 nan 8.290 nan 0.000 0.420 95 F N 1.513 121.555 119.950 0.154 0.000 2.161 95 F HA -0.226 4.299 4.527 -0.004 0.000 0.300 95 F C 2.381 178.273 175.800 0.154 0.000 1.089 95 F CA 1.596 59.682 58.000 0.144 0.000 1.282 95 F CB -0.145 38.903 39.000 0.080 0.000 1.010 95 F HN -0.028 nan 8.300 nan 0.000 0.485 96 R N 0.036 120.586 120.500 0.082 0.000 2.105 96 R HA -0.191 4.151 4.340 0.004 0.000 0.239 96 R C 2.173 178.286 176.300 -0.311 0.000 1.135 96 R CA 1.612 57.631 56.100 -0.134 0.000 0.967 96 R CB -1.637 28.526 30.300 -0.229 0.000 0.861 96 R HN 0.379 nan 8.270 nan 0.000 0.442 97 F N -0.732 119.191 119.950 -0.044 0.000 2.186 97 F HA -0.195 4.333 4.527 0.002 0.000 0.299 97 F C 2.379 178.117 175.800 -0.102 0.000 1.090 97 F CA 1.114 59.086 58.000 -0.047 0.000 1.307 97 F CB -0.723 38.271 39.000 -0.009 0.000 1.019 97 F HN 0.019 nan 8.300 nan 0.000 0.489 98 Y N 1.114 121.322 120.300 -0.154 0.000 2.181 98 Y HA -0.246 4.309 4.550 0.008 0.000 0.288 98 Y C 2.474 178.155 175.900 -0.365 0.000 1.146 98 Y CA 1.989 59.915 58.100 -0.290 0.000 1.164 98 Y CB -0.589 37.601 38.460 -0.449 0.000 0.982 98 Y HN 0.162 nan 8.280 nan 0.000 0.515 99 E N -0.114 119.757 120.200 -0.548 0.000 2.118 99 E HA -0.268 4.084 4.350 0.004 0.000 0.195 99 E C 2.112 178.576 176.600 -0.227 0.000 0.992 99 E CA 1.729 57.899 56.400 -0.383 0.000 0.804 99 E CB -0.243 29.347 29.700 -0.184 0.000 0.741 99 E HN 0.582 nan 8.360 nan 0.000 0.458 100 M N 0.206 119.713 119.600 -0.155 0.000 2.149 100 M HA -0.210 4.272 4.480 0.004 0.000 0.261 100 M C 2.189 178.482 176.300 -0.010 0.000 1.064 100 M CA 1.347 56.640 55.300 -0.011 0.000 1.102 100 M CB -0.160 32.446 32.600 0.010 0.000 1.369 100 M HN 0.219 nan 8.290 nan 0.000 0.408 101 L N -0.911 120.223 121.223 -0.149 0.000 2.109 101 L HA -0.162 4.181 4.340 0.004 0.000 0.207 101 L C 2.649 179.369 176.870 -0.250 0.000 1.086 101 L CA 0.768 55.498 54.840 -0.182 0.000 0.760 101 L CB -0.799 41.108 42.059 -0.254 0.000 0.910 101 L HN 0.336 nan 8.230 nan 0.000 0.437 102 Q N -0.133 119.434 119.800 -0.388 0.000 2.170 102 Q HA -0.129 4.213 4.340 0.004 0.000 0.203 102 Q C 2.331 178.216 176.000 -0.190 0.000 0.976 102 Q CA 1.315 56.942 55.803 -0.293 0.000 0.858 102 Q CB -0.063 28.512 28.738 -0.272 0.000 0.907 102 Q HN 0.412 nan 8.270 nan 0.000 0.433 103 V N -1.148 118.648 119.914 -0.197 0.000 2.379 103 V HA -0.156 3.966 4.120 0.004 0.000 0.243 103 V C 1.255 177.093 176.094 -0.427 0.000 1.035 103 V CA 1.354 63.465 62.300 -0.314 0.000 1.035 103 V CB -0.375 31.231 31.823 -0.361 0.000 0.673 103 V HN 0.265 nan 8.190 nan 0.000 0.457 104 Y N 0.426 120.680 120.300 -0.076 0.000 2.467 104 Y HA 0.353 4.905 4.550 0.004 0.000 0.250 104 Y C 2.225 178.089 175.900 -0.059 0.000 1.155 104 Y CA 0.331 58.397 58.100 -0.056 0.000 1.249 104 Y CB 0.031 38.464 38.460 -0.045 0.000 1.146 104 Y HN 0.223 nan 8.280 nan 0.000 0.524 105 G N 0.351 109.162 108.800 0.020 0.000 2.440 105 G HA2 -0.313 3.649 3.960 0.004 0.000 0.218 105 G HA3 -0.313 3.649 3.960 0.004 0.000 0.218 105 G C 1.775 176.677 174.900 0.003 0.000 1.154 105 G CA 1.853 46.950 45.100 -0.006 0.000 0.767 105 G HN 0.421 nan 8.290 nan 0.000 0.552 106 T N -1.735 112.818 114.554 -0.003 0.000 2.904 106 T HA -0.055 4.298 4.350 0.004 0.000 0.267 106 T C 2.309 177.026 174.700 0.028 0.000 1.059 106 T CA 1.837 63.942 62.100 0.009 0.000 1.137 106 T CB -0.565 68.304 68.868 0.001 0.000 0.879 106 T HN 0.157 nan 8.240 nan 0.000 0.467 107 T N 2.613 117.200 114.554 0.055 0.000 2.746 107 T HA 0.096 4.448 4.350 0.004 0.000 0.267 107 T C 1.893 176.631 174.700 0.064 0.000 1.039 107 T CA 1.136 63.291 62.100 0.091 0.000 1.142 107 T CB -0.542 68.449 68.868 0.204 0.000 0.866 107 T HN 0.300 nan 8.240 nan 0.000 0.444 108 L N 0.856 122.113 121.223 0.057 0.000 2.012 108 L HA -0.157 4.186 4.340 0.004 0.000 0.210 108 L C 2.719 179.558 176.870 -0.051 0.000 1.073 108 L CA 1.550 56.395 54.840 0.008 0.000 0.748 108 L CB -0.553 41.509 42.059 0.004 0.000 0.891 108 L HN 0.232 nan 8.230 nan 0.000 0.431 109 K N 0.444 120.806 120.400 -0.063 0.000 2.032 109 K HA -0.219 4.103 4.320 0.004 0.000 0.209 109 K C 2.171 178.669 176.600 -0.170 0.000 1.048 109 K CA 1.517 57.709 56.287 -0.159 0.000 0.927 109 K CB -0.147 32.327 32.500 -0.044 0.000 0.712 109 K HN 0.257 nan 8.250 nan 0.000 0.441 110 A N 1.500 124.313 122.820 -0.011 0.000 1.883 110 A HA -0.149 4.174 4.320 0.004 0.000 0.217 110 A C 2.181 179.787 177.584 0.038 0.000 1.186 110 A CA 1.544 53.613 52.037 0.052 0.000 0.624 110 A CB -0.651 18.383 19.000 0.057 0.000 0.822 110 A HN 0.357 nan 8.150 nan 0.000 0.444 111 L N -0.734 120.500 121.223 0.018 0.000 2.109 111 L HA -0.097 4.246 4.340 0.004 0.000 0.207 111 L C 2.502 179.405 176.870 0.056 0.000 1.086 111 L CA 0.671 55.530 54.840 0.032 0.000 0.760 111 L CB -0.518 41.560 42.059 0.033 0.000 0.910 111 L HN 0.237 nan 8.230 nan 0.000 0.437 112 V N -0.496 119.429 119.914 0.018 0.000 2.343 112 V HA -0.304 3.818 4.120 0.004 0.000 0.247 112 V C 2.558 178.697 176.094 0.076 0.000 1.051 112 V CA 1.685 64.024 62.300 0.066 0.000 1.036 112 V CB -0.747 30.995 31.823 -0.134 0.000 0.654 112 V HN 0.452 nan 8.190 nan 0.000 0.451 113 H N -0.253 118.875 119.070 0.096 0.000 2.389 113 H HA -0.131 4.427 4.556 0.003 0.000 0.299 113 H C 2.319 177.667 175.328 0.033 0.000 1.081 113 H CA 1.814 57.905 56.048 0.072 0.000 1.345 113 H CB -0.147 29.653 29.762 0.063 0.000 1.393 113 H HN 0.589 nan 8.280 nan 0.000 0.520 114 E N 1.233 121.508 120.200 0.124 0.000 2.051 114 E HA -0.146 4.207 4.350 0.004 0.000 0.192 114 E C 1.886 178.458 176.600 -0.046 0.000 0.991 114 E CA 1.200 57.623 56.400 0.038 0.000 0.799 114 E CB 0.196 29.909 29.700 0.022 0.000 0.748 114 E HN 0.329 nan 8.360 nan 0.000 0.449 115 K N -1.167 119.176 120.400 -0.094 0.000 2.155 115 K HA -0.043 4.279 4.320 0.004 0.000 0.203 115 K C 1.551 177.777 176.600 -0.623 0.000 1.052 115 K CA 1.185 57.260 56.287 -0.354 0.000 0.948 115 K CB 0.097 32.333 32.500 -0.440 0.000 0.728 115 K HN 0.160 nan 8.250 nan 0.000 0.448 116 F N -0.946 118.816 119.950 -0.312 0.000 2.537 116 F HA 0.292 4.822 4.527 0.005 0.000 0.275 116 F C 1.118 176.599 175.800 -0.531 0.000 0.947 116 F CA 0.331 57.921 58.000 -0.684 0.000 1.238 116 F CB 0.809 38.998 39.000 -1.352 0.000 1.071 116 F HN 0.091 nan 8.300 nan 0.000 0.749 117 G N -0.150 108.634 108.800 -0.027 0.000 2.346 117 G HA2 0.026 3.989 3.960 0.004 0.000 0.294 117 G HA3 0.026 3.989 3.960 0.004 0.000 0.294 117 G C -1.965 173.169 174.900 0.391 0.000 1.294 117 G CA -0.991 44.222 45.100 0.188 0.000 0.962 117 G HN -0.027 nan 8.290 nan 0.000 0.508 118 D N 0.439 121.008 120.400 0.281 0.000 2.424 118 D HA 0.585 5.228 4.640 0.004 0.000 0.244 118 D C 0.951 177.472 176.300 0.367 0.000 1.134 118 D CA 2.281 56.394 54.000 0.189 0.000 0.881 118 D CB 0.858 41.669 40.800 0.018 0.000 1.191 118 D HN 1.808 nan 8.370 nan 0.000 0.445 119 G N 1.718 110.744 108.800 0.378 0.000 2.247 119 G HA2 0.145 4.107 3.960 0.004 0.000 0.229 119 G HA3 0.145 4.107 3.960 0.004 0.000 0.229 119 G C -0.905 174.159 174.900 0.273 0.000 1.345 119 G CA -0.161 45.091 45.100 0.252 0.000 1.100 119 G HN 0.880 nan 8.290 nan 0.000 0.473 120 I N -2.383 118.278 120.570 0.151 0.000 3.095 120 I HA 0.785 4.957 4.170 0.004 0.000 0.310 120 I C -0.813 175.334 176.117 0.051 0.000 1.196 120 I CA -1.594 59.753 61.300 0.078 0.000 0.985 120 I CB 2.143 40.148 38.000 0.009 0.000 1.250 120 I HN 0.412 nan 8.210 nan 0.000 0.446 121 I N 2.674 123.223 120.570 -0.036 0.000 2.301 121 I HA 0.202 4.375 4.170 0.004 0.000 0.292 121 I C 0.834 176.923 176.117 -0.046 0.000 1.046 121 I CA 0.163 61.419 61.300 -0.074 0.000 1.282 121 I CB 0.723 38.652 38.000 -0.119 0.000 1.409 121 I HN 0.731 nan 8.210 nan 0.000 0.484 122 S N 4.696 120.382 115.700 -0.023 0.000 2.558 122 S HA 0.202 4.674 4.470 0.004 0.000 0.288 122 S C 1.107 175.674 174.600 -0.055 0.000 1.318 122 S CA 0.093 58.279 58.200 -0.023 0.000 1.056 122 S CB 0.619 63.826 63.200 0.011 0.000 0.853 122 S HN 0.740 nan 8.310 nan 0.000 0.505 123 A N 5.160 127.878 122.820 -0.171 0.000 2.345 123 A HA 0.284 4.606 4.320 0.004 0.000 0.225 123 A C 1.278 178.768 177.584 -0.156 0.000 1.243 123 A CA -0.122 51.666 52.037 -0.415 0.000 0.875 123 A CB -0.158 18.594 19.000 -0.413 0.000 0.929 123 A HN 0.766 nan 8.150 nan 0.000 0.502 124 I N -0.953 119.620 120.570 0.006 0.000 3.345 124 I HA 0.074 4.247 4.170 0.004 0.000 0.258 124 I C 0.461 176.652 176.117 0.123 0.000 1.134 124 I CA 0.515 61.852 61.300 0.060 0.000 1.457 124 I CB -0.994 37.016 38.000 0.017 0.000 1.425 124 I HN 0.278 nan 8.210 nan 0.000 0.461 125 N N 2.166 120.927 118.700 0.102 0.000 2.739 125 N HA 0.096 4.839 4.740 0.004 0.000 0.266 125 N C -1.452 174.162 175.510 0.174 0.000 1.168 125 N CA 0.133 53.242 53.050 0.097 0.000 1.055 125 N CB -0.457 38.058 38.487 0.046 0.000 1.393 125 N HN 0.060 nan 8.380 nan 0.000 0.514 126 F N 2.100 122.045 119.950 -0.007 0.000 2.672 126 F HA 0.403 4.934 4.527 0.007 0.000 0.311 126 F C -1.658 174.145 175.800 0.005 0.000 1.113 126 F CA -0.845 57.151 58.000 -0.006 0.000 0.996 126 F CB 1.041 40.035 39.000 -0.009 0.000 1.286 126 F HN 0.295 nan 8.300 nan 0.000 0.441 127 K N 5.516 125.377 120.400 -0.898 0.000 2.536 127 K HA 0.836 5.159 4.320 0.004 0.000 0.269 127 K C -2.214 173.777 176.600 -1.015 0.000 0.965 127 K CA -1.047 54.824 56.287 -0.694 0.000 0.860 127 K CB 2.667 34.990 32.500 -0.294 0.000 1.423 127 K HN 0.673 nan 8.250 nan 0.000 0.438 128 L N -0.574 120.355 121.223 -0.490 0.000 2.350 128 L HA 0.728 5.070 4.340 0.004 0.000 0.260 128 L C -1.538 175.252 176.870 -0.133 0.000 1.015 128 L CA -0.338 54.332 54.840 -0.284 0.000 0.821 128 L CB 1.428 43.435 42.059 -0.085 0.000 1.370 128 L HN 1.061 nan 8.230 nan 0.000 0.416 129 D N 0.549 120.893 120.400 -0.092 0.000 2.609 129 D HA 0.537 5.180 4.640 0.004 0.000 0.239 129 D C -1.544 174.737 176.300 -0.032 0.000 1.229 129 D CA -0.376 53.592 54.000 -0.054 0.000 0.808 129 D CB 2.653 43.425 40.800 -0.048 0.000 1.448 129 D HN 0.434 nan 8.370 nan 0.000 0.433 130 V N 0.796 120.699 119.914 -0.018 0.000 2.444 130 V HA 0.441 4.563 4.120 0.004 0.000 0.294 130 V C -0.133 175.968 176.094 0.012 0.000 1.022 130 V CA -0.672 61.629 62.300 0.002 0.000 0.850 130 V CB 1.602 33.424 31.823 -0.001 0.000 0.992 130 V HN 0.501 nan 8.190 nan 0.000 0.426 131 K N 3.594 124.006 120.400 0.020 0.000 2.270 131 K HA 0.539 4.861 4.320 0.004 0.000 0.255 131 K C -0.742 175.875 176.600 0.029 0.000 0.936 131 K CA -0.815 55.484 56.287 0.020 0.000 0.809 131 K CB 1.964 34.471 32.500 0.012 0.000 1.131 131 K HN 0.650 nan 8.250 nan 0.000 0.427 132 K N 3.181 123.598 120.400 0.028 0.000 2.159 132 K HA 0.403 4.725 4.320 0.004 0.000 0.266 132 K C -1.025 175.588 176.600 0.023 0.000 0.975 132 K CA -0.658 55.647 56.287 0.030 0.000 0.865 132 K CB 1.176 33.695 32.500 0.032 0.000 1.087 132 K HN 0.415 nan 8.250 nan 0.000 0.446 133 V N 0.065 119.992 119.914 0.021 0.000 3.012 133 V HA 0.698 4.821 4.120 0.004 0.000 0.307 133 V C -0.473 175.631 176.094 0.015 0.000 1.166 133 V CA -1.218 61.092 62.300 0.016 0.000 0.974 133 V CB 1.213 33.044 31.823 0.013 0.000 1.040 133 V HN 0.909 nan 8.190 nan 0.000 0.428 134 A N 1.872 124.700 122.820 0.013 0.000 2.483 134 A HA 0.405 4.727 4.320 0.004 0.000 0.238 134 A C 0.168 177.758 177.584 0.010 0.000 1.070 134 A CA 0.303 52.347 52.037 0.012 0.000 0.770 134 A CB 0.082 19.088 19.000 0.010 0.000 1.008 134 A HN 1.071 nan 8.150 nan 0.000 0.497 135 D N 2.030 122.436 120.400 0.010 0.000 2.295 135 D HA 0.290 4.933 4.640 0.004 0.000 0.248 135 D C -1.619 174.685 176.300 0.007 0.000 1.154 135 D CA -1.701 52.304 54.000 0.008 0.000 0.857 135 D CB 1.315 42.120 40.800 0.009 0.000 1.117 135 D HN 0.128 nan 8.370 nan 0.000 0.468 136 P HA -0.146 nan 4.420 nan 0.000 0.217 136 P C 0.273 177.576 177.300 0.005 0.000 1.148 136 P CA 1.234 64.337 63.100 0.005 0.000 0.834 136 P CB 0.256 31.958 31.700 0.004 0.000 0.783 137 E N -1.130 119.073 120.200 0.005 0.000 2.489 137 E HA 0.331 4.684 4.350 0.004 0.000 0.193 137 E C 0.712 177.316 176.600 0.006 0.000 1.057 137 E CA 0.089 56.492 56.400 0.006 0.000 0.866 137 E CB -0.103 29.600 29.700 0.006 0.000 0.916 137 E HN 0.147 nan 8.360 nan 0.000 0.500 138 G N -0.042 108.762 108.800 0.007 0.000 2.674 138 G HA2 0.238 4.200 3.960 0.004 0.000 0.686 138 G HA3 0.238 4.200 3.960 0.004 0.000 0.686 138 G C 0.222 175.127 174.900 0.009 0.000 1.195 138 G CA -0.633 44.472 45.100 0.008 0.000 0.776 138 G HN 0.596 nan 8.290 nan 0.000 0.654 139 G N 0.603 109.409 108.800 0.010 0.000 2.593 139 G HA2 0.362 4.324 3.960 0.004 0.000 0.237 139 G HA3 0.362 4.324 3.960 0.004 0.000 0.237 139 G C -0.329 174.579 174.900 0.013 0.000 1.312 139 G CA 0.706 45.813 45.100 0.012 0.000 0.896 139 G HN 1.831 nan 8.290 nan 0.000 0.574 140 E N 0.239 120.449 120.200 0.015 0.000 2.367 140 E HA 0.699 5.052 4.350 0.004 0.000 0.273 140 E C -0.127 176.485 176.600 0.019 0.000 0.903 140 E CA -0.807 55.603 56.400 0.018 0.000 0.764 140 E CB 2.124 31.837 29.700 0.022 0.000 1.252 140 E HN 0.716 nan 8.360 nan 0.000 0.446 141 R N 0.214 120.726 120.500 0.021 0.000 2.807 141 R HA 0.762 5.105 4.340 0.004 0.000 0.276 141 R C -0.839 175.480 176.300 0.032 0.000 0.979 141 R CA -1.070 55.044 56.100 0.022 0.000 0.928 141 R CB 2.267 32.577 30.300 0.016 0.000 1.191 141 R HN 0.565 nan 8.270 nan 0.000 0.471 142 A N 1.761 124.606 122.820 0.042 0.000 2.292 142 A HA 0.522 4.845 4.320 0.004 0.000 0.319 142 A C -0.455 177.162 177.584 0.055 0.000 1.206 142 A CA -0.595 51.478 52.037 0.060 0.000 0.835 142 A CB 1.072 20.131 19.000 0.099 0.000 1.164 142 A HN 0.384 nan 8.150 nan 0.000 0.505 143 V N 4.217 124.159 119.914 0.047 0.000 2.328 143 V HA 0.314 4.436 4.120 0.004 0.000 0.278 143 V C -0.678 175.443 176.094 0.046 0.000 1.021 143 V CA -0.067 62.257 62.300 0.038 0.000 0.838 143 V CB 0.616 32.451 31.823 0.020 0.000 0.999 143 V HN 0.695 nan 8.190 nan 0.000 0.447 144 I N 4.059 124.669 120.570 0.068 0.000 2.339 144 I HA 0.410 4.582 4.170 0.004 0.000 0.290 144 I C 0.478 176.619 176.117 0.039 0.000 0.994 144 I CA 0.281 61.618 61.300 0.063 0.000 1.191 144 I CB 1.958 40.031 38.000 0.123 0.000 1.343 144 I HN 0.485 nan 8.210 nan 0.000 0.458 145 T N 7.368 121.923 114.554 0.002 0.000 2.756 145 T HA 0.560 4.913 4.350 0.004 0.000 0.290 145 T C -0.106 174.563 174.700 -0.052 0.000 0.985 145 T CA -0.481 61.607 62.100 -0.020 0.000 0.955 145 T CB 0.329 69.174 68.868 -0.039 0.000 0.930 145 T HN 0.239 nan 8.240 nan 0.000 0.451 146 L N 3.607 124.829 121.223 -0.002 0.000 2.275 146 L HA 0.561 4.903 4.340 0.004 0.000 0.288 146 L C -0.038 176.808 176.870 -0.040 0.000 1.046 146 L CA -0.725 54.136 54.840 0.034 0.000 0.805 146 L CB 0.929 43.135 42.059 0.246 0.000 1.193 146 L HN 0.534 nan 8.230 nan 0.000 0.426 147 D N 2.920 123.153 120.400 -0.278 0.000 2.402 147 D HA 0.528 5.171 4.640 0.004 0.000 0.252 147 D C -0.525 175.704 176.300 -0.117 0.000 1.294 147 D CA -0.132 53.763 54.000 -0.175 0.000 0.948 147 D CB 1.732 42.407 40.800 -0.210 0.000 1.202 147 D HN 0.614 nan 8.370 nan 0.000 0.561 148 G N 1.930 110.786 108.800 0.093 0.000 2.571 148 G HA2 0.455 4.417 3.960 0.004 0.000 0.304 148 G HA3 0.455 4.417 3.960 0.004 0.000 0.304 148 G C -0.739 174.199 174.900 0.065 0.000 1.314 148 G CA -0.871 44.342 45.100 0.189 0.000 0.975 148 G HN 0.293 nan 8.290 nan 0.000 0.485 149 K N 0.347 120.784 120.400 0.062 0.000 2.401 149 K HA 0.233 4.556 4.320 0.004 0.000 0.278 149 K C -0.626 175.979 176.600 0.009 0.000 1.018 149 K CA -0.459 55.850 56.287 0.037 0.000 0.981 149 K CB 0.272 32.788 32.500 0.027 0.000 0.933 149 K HN 0.447 nan 8.250 nan 0.000 0.477 150 Y N 4.973 125.195 120.300 -0.130 0.000 2.402 150 Y HA 0.353 4.905 4.550 0.003 0.000 0.333 150 Y C -1.285 174.590 175.900 -0.041 0.000 1.076 150 Y CA -0.543 57.451 58.100 -0.176 0.000 1.299 150 Y CB 0.371 38.707 38.460 -0.207 0.000 1.197 150 Y HN 0.482 nan 8.280 nan 0.000 0.517 151 L N 10.081 130.961 121.223 -0.573 0.000 2.319 151 L HA 0.499 4.841 4.340 0.004 0.000 0.281 151 L C -2.213 174.173 176.870 -0.808 0.000 1.005 151 L CA -1.879 52.620 54.840 -0.570 0.000 0.828 151 L CB 1.648 43.560 42.059 -0.245 0.000 1.227 151 L HN 0.584 nan 8.230 nan 0.000 0.415 152 P HA 0.134 nan 4.420 nan 0.000 0.274 152 P C -0.673 176.561 177.300 -0.109 0.000 1.231 152 P CA -0.363 62.484 63.100 -0.421 0.000 0.790 152 P CB 0.876 32.472 31.700 -0.173 0.000 0.951 153 T N 3.236 117.806 114.554 0.028 0.000 2.743 153 T HA 0.307 4.660 4.350 0.004 0.000 0.292 153 T C 0.031 174.777 174.700 0.077 0.000 0.972 153 T CA -0.279 61.855 62.100 0.057 0.000 0.967 153 T CB 0.273 69.185 68.868 0.074 0.000 0.926 153 T HN 0.270 nan 8.240 nan 0.000 0.459 154 K N 3.377 123.831 120.400 0.089 0.000 2.318 154 K HA 0.581 4.903 4.320 0.004 0.000 0.249 154 K C -2.360 174.319 176.600 0.132 0.000 0.942 154 K CA -1.917 54.427 56.287 0.095 0.000 0.808 154 K CB 1.151 33.702 32.500 0.085 0.000 1.189 154 K HN 0.318 nan 8.250 nan 0.000 0.428 155 P HA 0.075 nan 4.420 nan 0.000 0.269 155 P C -1.060 176.315 177.300 0.125 0.000 1.217 155 P CA -0.122 62.987 63.100 0.015 0.000 0.783 155 P CB 0.265 31.947 31.700 -0.031 0.000 0.898 156 F N 0.000 119.950 119.950 0.000 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 156 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574