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 1s26_1_E DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.701 174.700 0.001 0.000 1.109 5 T CA 0.000 62.102 62.100 0.003 0.000 1.349 5 T CB 0.000 68.869 68.868 0.001 0.000 0.612 6 E N 0.350 120.544 120.200 -0.011 0.000 2.207 6 E HA 0.082 4.432 4.350 0.001 0.000 0.197 6 E C 1.629 178.211 176.600 -0.030 0.000 0.914 6 E CA 0.108 56.501 56.400 -0.012 0.000 0.914 6 E CB 0.274 29.968 29.700 -0.011 0.000 0.893 6 E HN 0.791 nan 8.360 nan 0.000 0.479 7 E N 1.171 121.343 120.200 -0.047 0.000 2.110 7 E HA -0.198 4.152 4.350 0.001 0.000 0.193 7 E C 2.130 178.637 176.600 -0.155 0.000 0.988 7 E CA 0.771 57.125 56.400 -0.076 0.000 0.804 7 E CB 0.060 29.720 29.700 -0.067 0.000 0.745 7 E HN 0.160 nan 8.360 nan 0.000 0.458 8 Q N 0.521 120.222 119.800 -0.166 0.000 2.014 8 Q HA -0.197 4.143 4.340 0.001 0.000 0.207 8 Q C 2.373 178.110 176.000 -0.439 0.000 0.993 8 Q CA 1.416 57.025 55.803 -0.323 0.000 0.850 8 Q CB -0.457 28.219 28.738 -0.104 0.000 0.916 8 Q HN 0.428 nan 8.270 nan 0.000 0.417 9 I N 0.441 120.963 120.570 -0.080 0.000 2.315 9 I HA -0.221 3.950 4.170 0.001 0.000 0.248 9 I C 2.398 178.548 176.117 0.054 0.000 1.117 9 I CA 0.891 62.249 61.300 0.096 0.000 1.404 9 I CB -0.514 37.547 38.000 0.102 0.000 1.071 9 I HN 0.057 nan 8.210 nan 0.000 0.419 10 A N 0.896 123.703 122.820 -0.022 0.000 1.902 10 A HA -0.212 4.108 4.320 0.001 0.000 0.217 10 A C 2.193 179.779 177.584 0.004 0.000 1.181 10 A CA 1.661 53.702 52.037 0.006 0.000 0.623 10 A CB -0.518 18.472 19.000 -0.016 0.000 0.818 10 A HN 0.442 nan 8.150 nan 0.000 0.443 11 E N -0.732 119.388 120.200 -0.133 0.000 2.005 11 E HA -0.176 4.174 4.350 0.001 0.000 0.198 11 E C 1.726 178.339 176.600 0.022 0.000 1.010 11 E CA 1.545 57.857 56.400 -0.146 0.000 0.825 11 E CB -0.446 29.033 29.700 -0.369 0.000 0.769 11 E HN 0.593 nan 8.360 nan 0.000 0.456 12 F N 1.506 121.556 119.950 0.166 0.000 2.015 12 F HA -0.272 4.255 4.527 0.000 0.000 0.297 12 F C 2.401 178.427 175.800 0.376 0.000 1.141 12 F CA 1.556 59.726 58.000 0.284 0.000 1.192 12 F CB -1.045 38.049 39.000 0.156 0.000 0.957 12 F HN -0.041 nan 8.300 nan 0.000 0.491 13 K N 0.175 120.904 120.400 0.547 0.000 2.173 13 K HA -0.253 4.067 4.320 0.001 0.000 0.207 13 K C 2.114 179.022 176.600 0.513 0.000 1.046 13 K CA 1.641 58.289 56.287 0.601 0.000 0.929 13 K CB -0.170 32.609 32.500 0.465 0.000 0.720 13 K HN 0.184 nan 8.250 nan 0.000 0.453 14 E N 0.238 120.632 120.200 0.323 0.000 2.047 14 E HA -0.138 4.213 4.350 0.001 0.000 0.191 14 E C 1.784 178.524 176.600 0.234 0.000 0.987 14 E CA 1.361 57.899 56.400 0.230 0.000 0.799 14 E CB -0.109 29.673 29.700 0.136 0.000 0.752 14 E HN 0.459 nan 8.360 nan 0.000 0.449 15 A N -0.066 122.904 122.820 0.250 0.000 2.016 15 A HA -0.084 4.236 4.320 0.001 0.000 0.217 15 A C 1.961 179.640 177.584 0.159 0.000 1.162 15 A CA 0.381 52.533 52.037 0.192 0.000 0.662 15 A CB -0.728 18.391 19.000 0.198 0.000 0.812 15 A HN 0.282 nan 8.150 nan 0.000 0.450 16 F N 1.248 121.215 119.950 0.028 0.000 2.287 16 F HA -0.161 4.366 4.527 0.000 0.000 0.301 16 F C 1.895 177.627 175.800 -0.113 0.000 1.069 16 F CA 1.745 59.618 58.000 -0.210 0.000 1.372 16 F CB 0.164 38.870 39.000 -0.490 0.000 1.056 16 F HN 0.193 nan 8.300 nan 0.000 0.523 17 S N -0.613 115.184 115.700 0.162 0.000 2.539 17 S HA 0.165 4.636 4.470 0.001 0.000 0.221 17 S C 1.791 176.424 174.600 0.055 0.000 0.987 17 S CA -0.311 57.964 58.200 0.126 0.000 0.929 17 S CB 0.115 63.460 63.200 0.242 0.000 0.832 17 S HN 0.324 nan 8.310 nan 0.000 0.492 18 L N 0.209 121.467 121.223 0.058 0.000 2.217 18 L HA 0.209 4.549 4.340 0.001 0.000 0.211 18 L C -0.197 176.725 176.870 0.087 0.000 1.107 18 L CA 1.080 55.960 54.840 0.067 0.000 0.783 18 L CB 0.198 42.306 42.059 0.082 0.000 0.919 18 L HN 0.327 nan 8.230 nan 0.000 0.442 19 F N 0.036 119.914 119.950 -0.120 0.000 3.034 19 F HA 0.287 4.815 4.527 0.001 0.000 0.371 19 F C -1.164 174.506 175.800 -0.216 0.000 1.233 19 F CA -1.057 56.859 58.000 -0.140 0.000 1.134 19 F CB 0.749 39.668 39.000 -0.135 0.000 1.495 19 F HN -0.212 nan 8.300 nan 0.000 0.563 20 D N 4.319 124.559 120.400 -0.266 0.000 2.752 20 D HA 0.104 4.744 4.640 0.001 0.000 0.242 20 D C -0.524 175.638 176.300 -0.229 0.000 1.295 20 D CA -0.149 53.719 54.000 -0.220 0.000 0.846 20 D CB 0.607 41.281 40.800 -0.209 0.000 1.454 20 D HN 0.153 nan 8.370 nan 0.000 0.535 21 K N 1.480 121.692 120.400 -0.313 0.000 3.387 21 K HA 0.028 4.349 4.320 0.001 0.000 0.300 21 K C 0.097 176.623 176.600 -0.123 0.000 0.980 21 K CA 0.242 56.388 56.287 -0.235 0.000 1.098 21 K CB 0.072 32.410 32.500 -0.270 0.000 1.227 21 K HN 0.410 nan 8.250 nan 0.000 0.367 22 D N -1.887 118.460 120.400 -0.089 0.000 2.318 22 D HA 0.052 4.693 4.640 0.001 0.000 0.294 22 D C 1.116 177.411 176.300 -0.008 0.000 1.091 22 D CA 1.215 55.192 54.000 -0.038 0.000 0.883 22 D CB 0.528 41.313 40.800 -0.025 0.000 1.545 22 D HN 0.286 nan 8.370 nan 0.000 0.513 23 G N 1.012 109.811 108.800 -0.002 0.000 2.328 23 G HA2 -0.264 3.697 3.960 0.001 0.000 0.256 23 G HA3 -0.264 3.697 3.960 0.001 0.000 0.256 23 G C 0.675 175.627 174.900 0.086 0.000 1.014 23 G CA 0.655 45.775 45.100 0.033 0.000 0.620 23 G HN 0.410 nan 8.290 nan 0.000 0.530 24 D N 1.441 121.900 120.400 0.097 0.000 2.395 24 D HA 0.371 5.011 4.640 0.001 0.000 0.226 24 D C 1.641 178.097 176.300 0.260 0.000 1.146 24 D CA 0.815 54.900 54.000 0.142 0.000 0.830 24 D CB -0.455 40.405 40.800 0.100 0.000 0.958 24 D HN 1.220 nan 8.370 nan 0.000 0.501 25 G N 2.463 111.465 108.800 0.337 0.000 2.395 25 G HA2 -0.269 3.692 3.960 0.001 0.000 0.300 25 G HA3 -0.269 3.692 3.960 0.001 0.000 0.300 25 G C 0.444 175.629 174.900 0.474 0.000 0.998 25 G CA 0.937 46.390 45.100 0.589 0.000 1.046 25 G HN 0.334 nan 8.290 nan 0.000 0.513 26 T N -2.300 112.373 114.554 0.198 0.000 3.428 26 T HA 0.565 4.916 4.350 0.001 0.000 0.301 26 T C 0.874 175.580 174.700 0.011 0.000 1.323 26 T CA -0.153 62.033 62.100 0.143 0.000 1.647 26 T CB 0.217 69.162 68.868 0.128 0.000 0.871 26 T HN 1.108 nan 8.240 nan 0.000 0.627 27 I N -0.008 120.491 120.570 -0.118 0.000 3.080 27 I HA 0.632 4.803 4.170 0.001 0.000 0.213 27 I C 0.528 176.602 176.117 -0.073 0.000 1.298 27 I CA -0.872 60.335 61.300 -0.155 0.000 0.726 27 I CB 0.046 37.848 38.000 -0.330 0.000 1.751 27 I HN 0.446 nan 8.210 nan 0.000 0.957 28 T N -2.951 111.561 114.554 -0.070 0.000 2.940 28 T HA 0.340 4.690 4.350 0.001 0.000 0.288 28 T C 0.541 175.210 174.700 -0.051 0.000 1.045 28 T CA -0.509 61.568 62.100 -0.037 0.000 1.018 28 T CB 1.380 70.237 68.868 -0.018 0.000 1.151 28 T HN 0.605 nan 8.240 nan 0.000 0.529 29 T N 0.399 114.936 114.554 -0.029 0.000 3.160 29 T HA 0.059 4.409 4.350 0.001 0.000 0.257 29 T C 1.487 176.161 174.700 -0.043 0.000 1.147 29 T CA 0.562 62.645 62.100 -0.028 0.000 1.064 29 T CB -0.228 68.635 68.868 -0.008 0.000 0.949 29 T HN 0.591 nan 8.240 nan 0.000 0.526 30 K N 1.328 121.699 120.400 -0.048 0.000 2.217 30 K HA -0.037 4.283 4.320 0.001 0.000 0.202 30 K C 2.171 178.709 176.600 -0.104 0.000 1.051 30 K CA 0.945 57.198 56.287 -0.057 0.000 0.952 30 K CB 0.114 32.592 32.500 -0.036 0.000 0.736 30 K HN 0.574 nan 8.250 nan 0.000 0.453 31 E N 0.376 120.498 120.200 -0.130 0.000 2.511 31 E HA -0.009 4.342 4.350 0.001 0.000 0.209 31 E C 1.786 178.260 176.600 -0.211 0.000 0.986 31 E CA -0.055 56.211 56.400 -0.223 0.000 0.974 31 E CB -0.101 29.444 29.700 -0.259 0.000 1.030 31 E HN 0.038 nan 8.360 nan 0.000 0.490 32 L N 2.405 123.537 121.223 -0.150 0.000 2.043 32 L HA -0.074 4.266 4.340 0.001 0.000 0.212 32 L C 2.159 178.991 176.870 -0.063 0.000 1.075 32 L CA 2.581 57.351 54.840 -0.116 0.000 0.752 32 L CB -0.751 41.292 42.059 -0.027 0.000 0.891 32 L HN 0.230 nan 8.230 nan 0.000 0.432 33 G N -2.563 106.200 108.800 -0.062 0.000 2.430 33 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 33 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 33 G C 1.405 176.264 174.900 -0.070 0.000 1.146 33 G CA 0.860 45.936 45.100 -0.040 0.000 0.793 33 G HN 0.433 nan 8.290 nan 0.000 0.537 34 T N 0.858 115.328 114.554 -0.140 0.000 2.881 34 T HA -0.074 4.276 4.350 0.001 0.000 0.270 34 T C 2.470 177.080 174.700 -0.150 0.000 1.068 34 T CA 1.125 63.111 62.100 -0.188 0.000 1.131 34 T CB -0.018 68.641 68.868 -0.349 0.000 0.871 34 T HN 0.094 nan 8.240 nan 0.000 0.479 35 V N 1.307 121.137 119.914 -0.140 0.000 2.331 35 V HA -0.020 4.100 4.120 0.001 0.000 0.242 35 V C 2.411 178.549 176.094 0.074 0.000 1.034 35 V CA 1.279 63.527 62.300 -0.086 0.000 1.027 35 V CB -0.518 31.147 31.823 -0.264 0.000 0.667 35 V HN 0.450 nan 8.190 nan 0.000 0.457 36 M N -0.542 119.135 119.600 0.129 0.000 2.346 36 M HA -0.194 4.287 4.480 0.001 0.000 0.263 36 M C 2.278 178.639 176.300 0.102 0.000 1.064 36 M CA 1.767 57.176 55.300 0.182 0.000 1.083 36 M CB -0.385 32.306 32.600 0.151 0.000 1.399 36 M HN 0.251 nan 8.290 nan 0.000 0.435 37 R N -0.433 120.096 120.500 0.048 0.000 2.128 37 R HA 0.114 4.454 4.340 0.001 0.000 0.211 37 R C 2.479 178.794 176.300 0.026 0.000 1.067 37 R CA 1.150 57.264 56.100 0.024 0.000 1.010 37 R CB -0.395 29.900 30.300 -0.009 0.000 0.922 37 R HN 0.368 nan 8.270 nan 0.000 0.457 38 S N 0.780 116.491 115.700 0.019 0.000 2.555 38 S HA -0.030 4.441 4.470 0.001 0.000 0.230 38 S C 1.711 176.347 174.600 0.060 0.000 0.978 38 S CA 0.728 58.941 58.200 0.023 0.000 0.934 38 S CB 0.052 63.253 63.200 0.003 0.000 0.766 38 S HN 0.050 nan 8.310 nan 0.000 0.533 39 L N -0.723 120.557 121.223 0.096 0.000 2.556 39 L HA 0.464 4.804 4.340 0.001 0.000 0.226 39 L C 1.337 178.273 176.870 0.110 0.000 1.089 39 L CA 1.349 56.271 54.840 0.137 0.000 0.864 39 L CB 0.596 42.801 42.059 0.244 0.000 1.067 39 L HN 0.397 nan 8.230 nan 0.000 0.477 40 G N -0.945 107.904 108.800 0.082 0.000 2.200 40 G HA2 -0.117 3.843 3.960 0.001 0.000 0.145 40 G HA3 -0.117 3.843 3.960 0.001 0.000 0.145 40 G C 0.037 174.967 174.900 0.049 0.000 1.021 40 G CA -0.232 44.903 45.100 0.058 0.000 0.720 40 G HN 0.354 nan 8.290 nan 0.000 0.494 41 Q N -0.412 119.420 119.800 0.053 0.000 2.495 41 Q HA 0.660 5.000 4.340 0.001 0.000 0.283 41 Q C -0.772 175.240 176.000 0.020 0.000 1.097 41 Q CA -1.093 54.732 55.803 0.037 0.000 0.836 41 Q CB 1.339 30.107 28.738 0.049 0.000 1.426 41 Q HN 0.127 nan 8.270 nan 0.000 0.459 42 N N 1.686 120.392 118.700 0.010 0.000 2.711 42 N HA 0.212 4.953 4.740 0.001 0.000 0.263 42 N C -2.639 172.870 175.510 -0.002 0.000 1.667 42 N CA -0.716 52.334 53.050 -0.000 0.000 0.785 42 N CB 0.980 39.462 38.487 -0.008 0.000 1.231 42 N HN 0.455 nan 8.380 nan 0.000 0.503 43 P HA 0.065 nan 4.420 nan 0.000 0.271 43 P C 0.198 177.495 177.300 -0.005 0.000 1.216 43 P CA 0.143 63.244 63.100 0.001 0.000 0.776 43 P CB 1.141 32.847 31.700 0.009 0.000 0.881 44 T N 1.038 115.588 114.554 -0.006 0.000 2.913 44 T HA 0.049 4.400 4.350 0.001 0.000 0.287 44 T C 1.453 176.148 174.700 -0.008 0.000 1.008 44 T CA -0.454 61.641 62.100 -0.009 0.000 1.067 44 T CB 0.335 69.198 68.868 -0.009 0.000 0.996 44 T HN 0.288 nan 8.240 nan 0.000 0.513 45 E N 2.353 122.547 120.200 -0.010 0.000 2.219 45 E HA -0.148 4.202 4.350 0.001 0.000 0.198 45 E C 2.128 178.723 176.600 -0.007 0.000 0.998 45 E CA 1.413 57.807 56.400 -0.010 0.000 0.818 45 E CB -0.599 29.094 29.700 -0.012 0.000 0.741 45 E HN 0.730 nan 8.360 nan 0.000 0.477 46 A N 1.147 123.963 122.820 -0.007 0.000 1.897 46 A HA -0.172 4.148 4.320 0.001 0.000 0.215 46 A C 2.042 179.623 177.584 -0.004 0.000 1.181 46 A CA 1.335 53.369 52.037 -0.005 0.000 0.620 46 A CB -0.306 18.690 19.000 -0.006 0.000 0.821 46 A HN 0.209 nan 8.150 nan 0.000 0.443 47 E N -0.049 120.148 120.200 -0.004 0.000 2.107 47 E HA -0.034 4.317 4.350 0.001 0.000 0.191 47 E C 1.575 178.176 176.600 0.001 0.000 0.982 47 E CA 0.707 57.105 56.400 -0.003 0.000 0.809 47 E CB -0.250 29.448 29.700 -0.004 0.000 0.756 47 E HN 0.573 nan 8.360 nan 0.000 0.459 48 L N 1.065 122.289 121.223 0.002 0.000 2.633 48 L HA -0.159 4.181 4.340 0.001 0.000 0.235 48 L C 2.118 178.991 176.870 0.005 0.000 1.163 48 L CA 0.405 55.249 54.840 0.006 0.000 0.859 48 L CB -0.122 41.937 42.059 0.000 0.000 0.973 48 L HN 0.168 nan 8.230 nan 0.000 0.451 49 Q N -0.098 119.703 119.800 0.002 0.000 2.514 49 Q HA -0.065 4.275 4.340 0.001 0.000 0.191 49 Q C 1.685 177.686 176.000 0.003 0.000 0.968 49 Q CA 1.156 56.960 55.803 0.002 0.000 0.852 49 Q CB -0.579 28.159 28.738 -0.001 0.000 1.051 49 Q HN 0.494 nan 8.270 nan 0.000 0.604 50 D N 0.718 121.118 120.400 0.001 0.000 2.244 50 D HA -0.240 4.401 4.640 0.001 0.000 0.197 50 D C 1.732 178.032 176.300 0.001 0.000 1.006 50 D CA 1.935 55.935 54.000 -0.000 0.000 0.888 50 D CB -0.330 40.469 40.800 -0.002 0.000 0.912 50 D HN 0.216 nan 8.370 nan 0.000 0.452 51 M N -0.979 118.622 119.600 0.002 0.000 2.287 51 M HA 0.101 4.582 4.480 0.001 0.000 0.266 51 M C 1.580 177.886 176.300 0.010 0.000 1.079 51 M CA 0.302 55.603 55.300 0.002 0.000 1.146 51 M CB 0.040 32.640 32.600 -0.001 0.000 1.374 51 M HN 0.012 nan 8.290 nan 0.000 0.435 52 I N 1.283 121.862 120.570 0.015 0.000 3.528 52 I HA -0.115 4.056 4.170 0.001 0.000 0.298 52 I C 1.151 177.278 176.117 0.015 0.000 1.281 52 I CA 1.052 62.364 61.300 0.021 0.000 1.269 52 I CB -0.813 37.199 38.000 0.021 0.000 1.013 52 I HN 0.249 nan 8.210 nan 0.000 0.512 53 N N -0.905 117.802 118.700 0.011 0.000 2.380 53 N HA -0.018 4.722 4.740 0.001 0.000 0.227 53 N C 1.630 177.145 175.510 0.007 0.000 1.139 53 N CA 0.466 53.521 53.050 0.009 0.000 0.843 53 N CB 0.118 38.608 38.487 0.005 0.000 1.327 53 N HN 0.360 nan 8.380 nan 0.000 0.470 54 E N 0.134 120.338 120.200 0.005 0.000 2.004 54 E HA -0.103 4.248 4.350 0.001 0.000 0.192 54 E C 1.603 178.206 176.600 0.005 0.000 0.987 54 E CA 1.240 57.642 56.400 0.003 0.000 0.822 54 E CB -0.372 29.328 29.700 -0.000 0.000 0.779 54 E HN 0.095 nan 8.360 nan 0.000 0.458 55 V N 1.248 121.165 119.914 0.005 0.000 2.427 55 V HA -0.150 3.971 4.120 0.001 0.000 0.248 55 V C 0.890 176.993 176.094 0.015 0.000 1.051 55 V CA 2.213 64.517 62.300 0.007 0.000 1.048 55 V CB -0.154 31.671 31.823 0.002 0.000 0.666 55 V HN 0.310 nan 8.190 nan 0.000 0.456 56 D N -0.243 120.169 120.400 0.020 0.000 3.179 56 D HA 0.341 4.982 4.640 0.001 0.000 0.267 56 D C 0.983 177.295 176.300 0.020 0.000 1.348 56 D CA 0.502 54.517 54.000 0.026 0.000 0.897 56 D CB 0.366 41.187 40.800 0.035 0.000 1.062 56 D HN 0.431 nan 8.370 nan 0.000 0.494 57 A N 0.768 123.598 122.820 0.016 0.000 2.252 57 A HA -0.016 4.304 4.320 0.001 0.000 0.207 57 A C 1.735 179.328 177.584 0.014 0.000 1.194 57 A CA 0.212 52.256 52.037 0.013 0.000 0.809 57 A CB -0.205 18.800 19.000 0.010 0.000 0.814 57 A HN 0.343 nan 8.150 nan 0.000 0.482 58 D N 0.498 120.908 120.400 0.018 0.000 2.137 58 D HA -0.047 4.593 4.640 0.001 0.000 0.189 58 D C 1.399 177.709 176.300 0.016 0.000 0.998 58 D CA 2.823 56.834 54.000 0.019 0.000 0.839 58 D CB -0.172 40.643 40.800 0.025 0.000 0.962 58 D HN 0.757 nan 8.370 nan 0.000 0.446 59 G N -1.227 107.582 108.800 0.016 0.000 2.181 59 G HA2 -0.192 3.769 3.960 0.001 0.000 0.152 59 G HA3 -0.192 3.769 3.960 0.001 0.000 0.152 59 G C 0.401 175.309 174.900 0.014 0.000 1.026 59 G CA 0.379 45.487 45.100 0.013 0.000 0.699 59 G HN 0.389 nan 8.290 nan 0.000 0.497 60 N N -0.895 117.814 118.700 0.016 0.000 2.372 60 N HA 0.415 5.156 4.740 0.001 0.000 0.242 60 N C 1.692 177.212 175.510 0.015 0.000 1.124 60 N CA 1.507 54.567 53.050 0.016 0.000 0.824 60 N CB 0.429 38.929 38.487 0.021 0.000 1.468 60 N HN 1.387 nan 8.380 nan 0.000 0.470 61 G N 0.597 109.408 108.800 0.018 0.000 2.141 61 G HA2 -0.255 3.705 3.960 0.001 0.000 0.231 61 G HA3 -0.255 3.705 3.960 0.001 0.000 0.231 61 G C -0.075 174.836 174.900 0.018 0.000 0.984 61 G CA 0.531 45.640 45.100 0.016 0.000 0.660 61 G HN 0.487 nan 8.290 nan 0.000 0.525 62 T N -0.597 113.974 114.554 0.029 0.000 2.744 62 T HA 0.704 5.055 4.350 0.001 0.000 0.291 62 T C -0.140 174.599 174.700 0.065 0.000 0.957 62 T CA -0.717 61.406 62.100 0.038 0.000 1.002 62 T CB 1.957 70.851 68.868 0.044 0.000 0.919 62 T HN 0.350 nan 8.240 nan 0.000 0.468 63 I N 4.259 124.874 120.570 0.076 0.000 2.330 63 I HA 0.393 4.564 4.170 0.001 0.000 0.289 63 I C -0.030 176.267 176.117 0.299 0.000 1.001 63 I CA -0.599 60.791 61.300 0.150 0.000 1.193 63 I CB 1.320 39.399 38.000 0.131 0.000 1.345 63 I HN 0.795 nan 8.210 nan 0.000 0.461 64 D N 3.946 124.502 120.400 0.259 0.000 2.449 64 D HA 0.407 5.048 4.640 0.001 0.000 0.250 64 D C 0.725 176.965 176.300 -0.100 0.000 1.050 64 D CA -0.635 53.516 54.000 0.253 0.000 1.024 64 D CB 0.536 41.473 40.800 0.228 0.000 1.218 64 D HN 0.204 nan 8.370 nan 0.000 0.566 65 F N -0.318 119.378 119.950 -0.423 0.000 2.043 65 F HA -0.023 4.504 4.527 0.001 0.000 0.297 65 F C -0.643 175.028 175.800 -0.214 0.000 1.121 65 F CA 1.188 58.849 58.000 -0.565 0.000 1.199 65 F CB -2.125 36.658 39.000 -0.361 0.000 0.968 65 F HN 0.347 nan 8.300 nan 0.000 0.478 66 P HA -0.209 nan 4.420 nan 0.000 0.218 66 P C 1.210 178.524 177.300 0.023 0.000 1.154 66 P CA 2.173 65.304 63.100 0.052 0.000 0.872 66 P CB -0.086 31.648 31.700 0.057 0.000 0.790 67 E N -1.782 118.442 120.200 0.040 0.000 2.005 67 E HA -0.160 4.191 4.350 0.001 0.000 0.191 67 E C 1.919 178.542 176.600 0.039 0.000 0.987 67 E CA 0.795 57.223 56.400 0.047 0.000 0.814 67 E CB -0.847 28.906 29.700 0.088 0.000 0.772 67 E HN 0.119 nan 8.360 nan 0.000 0.453 68 F N 2.061 121.943 119.950 -0.114 0.000 2.087 68 F HA -0.233 4.295 4.527 0.001 0.000 0.299 68 F C 2.017 177.685 175.800 -0.220 0.000 1.100 68 F CA 1.464 59.380 58.000 -0.140 0.000 1.226 68 F CB -0.313 38.597 39.000 -0.150 0.000 0.983 68 F HN -0.068 nan 8.300 nan 0.000 0.479 69 L N -0.889 120.197 121.223 -0.228 0.000 2.131 69 L HA -0.238 4.102 4.340 0.001 0.000 0.210 69 L C 2.210 178.910 176.870 -0.283 0.000 1.092 69 L CA 1.768 56.438 54.840 -0.283 0.000 0.759 69 L CB -1.144 40.895 42.059 -0.033 0.000 0.903 69 L HN 0.157 nan 8.230 nan 0.000 0.435 70 T N -0.814 113.630 114.554 -0.183 0.000 2.896 70 T HA -0.038 4.312 4.350 0.001 0.000 0.263 70 T C 1.961 176.551 174.700 -0.183 0.000 1.050 70 T CA 0.912 62.929 62.100 -0.139 0.000 1.140 70 T CB -0.033 68.793 68.868 -0.070 0.000 0.877 70 T HN 0.200 nan 8.240 nan 0.000 0.457 71 M N 0.730 120.196 119.600 -0.222 0.000 2.086 71 M HA -0.048 4.433 4.480 0.001 0.000 0.261 71 M C 2.289 178.403 176.300 -0.311 0.000 1.067 71 M CA 1.373 56.545 55.300 -0.214 0.000 1.116 71 M CB -0.470 32.030 32.600 -0.166 0.000 1.348 71 M HN 0.170 nan 8.290 nan 0.000 0.407 72 M N 0.235 119.497 119.600 -0.564 0.000 2.202 72 M HA -0.100 4.380 4.480 0.001 0.000 0.262 72 M C 2.407 178.481 176.300 -0.377 0.000 1.063 72 M CA 1.580 56.484 55.300 -0.660 0.000 1.097 72 M CB -1.785 29.944 32.600 -1.451 0.000 1.382 72 M HN 0.353 nan 8.290 nan 0.000 0.413 73 A N 0.084 122.722 122.820 -0.304 0.000 2.148 73 A HA -0.227 4.093 4.320 0.001 0.000 0.222 73 A C 2.386 179.920 177.584 -0.085 0.000 1.161 73 A CA 2.283 54.236 52.037 -0.139 0.000 0.662 73 A CB -0.629 18.308 19.000 -0.105 0.000 0.799 73 A HN 0.489 nan 8.150 nan 0.000 0.466 74 R N -1.547 118.891 120.500 -0.102 0.000 2.243 74 R HA 0.175 4.515 4.340 0.001 0.000 0.193 74 R C 1.962 178.233 176.300 -0.049 0.000 0.933 74 R CA 0.832 56.895 56.100 -0.061 0.000 1.105 74 R CB -0.286 29.976 30.300 -0.062 0.000 1.169 74 R HN 0.133 nan 8.270 nan 0.000 0.599 75 K N 0.490 120.847 120.400 -0.071 0.000 2.026 75 K HA -0.027 4.293 4.320 0.001 0.000 0.208 75 K C 0.825 177.414 176.600 -0.019 0.000 1.048 75 K CA 1.312 57.570 56.287 -0.048 0.000 0.929 75 K CB -0.176 32.283 32.500 -0.069 0.000 0.713 75 K HN 0.168 nan 8.250 nan 0.000 0.439 76 M N 1.470 121.061 119.600 -0.015 0.000 2.964 76 M HA -0.055 4.425 4.480 0.001 0.000 0.195 76 M C 0.888 177.209 176.300 0.035 0.000 1.214 76 M CA 0.449 55.775 55.300 0.042 0.000 1.151 76 M CB -0.043 32.626 32.600 0.114 0.000 1.747 76 M HN -0.057 nan 8.290 nan 0.000 0.438 77 K N -0.044 120.366 120.400 0.017 0.000 2.253 77 K HA 0.084 4.404 4.320 0.001 0.000 0.225 77 K C 1.588 178.201 176.600 0.021 0.000 1.037 77 K CA 0.898 57.194 56.287 0.016 0.000 0.928 77 K CB -0.290 32.212 32.500 0.004 0.000 1.057 77 K HN 0.193 nan 8.250 nan 0.000 0.462 78 D N -0.462 119.948 120.400 0.017 0.000 2.183 78 D HA -0.123 4.518 4.640 0.001 0.000 0.203 78 D C 1.487 177.804 176.300 0.028 0.000 0.969 78 D CA 1.220 55.233 54.000 0.021 0.000 0.842 78 D CB 0.131 40.940 40.800 0.015 0.000 0.957 78 D HN 0.296 nan 8.370 nan 0.000 0.484 79 T N -0.080 114.490 114.554 0.027 0.000 2.849 79 T HA -0.230 4.121 4.350 0.001 0.000 0.270 79 T C 1.320 176.047 174.700 0.046 0.000 1.066 79 T CA 1.640 63.760 62.100 0.033 0.000 1.130 79 T CB -0.499 68.387 68.868 0.030 0.000 0.864 79 T HN 0.037 nan 8.240 nan 0.000 0.481 80 D N 0.326 120.755 120.400 0.047 0.000 2.411 80 D HA -0.016 4.624 4.640 0.001 0.000 0.226 80 D C 1.654 177.989 176.300 0.058 0.000 0.988 80 D CA 0.395 54.427 54.000 0.054 0.000 0.938 80 D CB -0.362 40.467 40.800 0.048 0.000 0.883 80 D HN 0.323 nan 8.370 nan 0.000 0.525 81 S N 0.026 115.762 115.700 0.059 0.000 2.626 81 S HA -0.156 4.314 4.470 0.001 0.000 0.245 81 S C 1.598 176.255 174.600 0.095 0.000 0.973 81 S CA 0.181 58.423 58.200 0.070 0.000 0.959 81 S CB -0.294 62.946 63.200 0.067 0.000 0.762 81 S HN 0.437 nan 8.310 nan 0.000 0.539 82 E N 1.815 122.073 120.200 0.097 0.000 2.147 82 E HA -0.260 4.091 4.350 0.001 0.000 0.199 82 E C 1.375 178.064 176.600 0.149 0.000 1.005 82 E CA 1.197 57.678 56.400 0.135 0.000 0.810 82 E CB -0.005 29.768 29.700 0.122 0.000 0.736 82 E HN 0.504 nan 8.360 nan 0.000 0.460 83 E N 0.566 120.825 120.200 0.100 0.000 2.038 83 E HA -0.211 4.140 4.350 0.001 0.000 0.195 83 E C 2.054 178.709 176.600 0.091 0.000 1.000 83 E CA 1.445 57.890 56.400 0.075 0.000 0.803 83 E CB -0.282 29.448 29.700 0.049 0.000 0.750 83 E HN 0.345 nan 8.360 nan 0.000 0.448 84 E N 0.770 121.031 120.200 0.103 0.000 2.077 84 E HA -0.088 4.263 4.350 0.001 0.000 0.193 84 E C 2.225 178.933 176.600 0.179 0.000 0.989 84 E CA 0.517 56.986 56.400 0.116 0.000 0.800 84 E CB -0.278 29.485 29.700 0.106 0.000 0.746 84 E HN 0.259 nan 8.360 nan 0.000 0.452 85 I N 0.519 121.227 120.570 0.231 0.000 2.151 85 I HA -0.345 3.826 4.170 0.001 0.000 0.243 85 I C 2.625 178.995 176.117 0.422 0.000 1.080 85 I CA 1.348 62.871 61.300 0.371 0.000 1.339 85 I CB -0.291 37.924 38.000 0.358 0.000 1.039 85 I HN 0.078 nan 8.210 nan 0.000 0.409 86 R N 1.132 121.837 120.500 0.342 0.000 2.081 86 R HA -0.195 4.146 4.340 0.001 0.000 0.235 86 R C 2.082 178.433 176.300 0.086 0.000 1.131 86 R CA 1.695 57.899 56.100 0.173 0.000 0.960 86 R CB -0.087 30.146 30.300 -0.110 0.000 0.856 86 R HN 0.445 nan 8.270 nan 0.000 0.436 87 E N -0.255 119.998 120.200 0.089 0.000 2.150 87 E HA -0.133 4.217 4.350 0.001 0.000 0.193 87 E C 1.906 178.558 176.600 0.088 0.000 0.985 87 E CA 0.880 57.316 56.400 0.060 0.000 0.814 87 E CB -0.027 29.701 29.700 0.046 0.000 0.752 87 E HN 0.432 nan 8.360 nan 0.000 0.466 88 A N 1.353 124.269 122.820 0.159 0.000 1.858 88 A HA -0.196 4.124 4.320 0.001 0.000 0.216 88 A C 1.993 179.659 177.584 0.138 0.000 1.190 88 A CA 1.129 53.295 52.037 0.215 0.000 0.617 88 A CB -0.855 18.387 19.000 0.403 0.000 0.827 88 A HN 0.350 nan 8.150 nan 0.000 0.443 89 F N 0.959 120.745 119.950 -0.272 0.000 2.087 89 F HA -0.258 4.269 4.527 0.000 0.000 0.299 89 F C 2.410 178.103 175.800 -0.179 0.000 1.100 89 F CA 2.211 59.837 58.000 -0.622 0.000 1.226 89 F CB -0.153 38.523 39.000 -0.541 0.000 0.983 89 F HN 0.126 nan 8.300 nan 0.000 0.479 90 R N -0.203 120.321 120.500 0.041 0.000 2.152 90 R HA -0.111 4.230 4.340 0.001 0.000 0.232 90 R C 2.079 178.319 176.300 -0.100 0.000 1.117 90 R CA 1.367 57.453 56.100 -0.023 0.000 0.981 90 R CB -0.683 29.631 30.300 0.024 0.000 0.870 90 R HN 0.304 nan 8.270 nan 0.000 0.451 91 V N 0.417 120.279 119.914 -0.087 0.000 2.358 91 V HA -0.214 3.906 4.120 0.001 0.000 0.246 91 V C 1.876 177.831 176.094 -0.232 0.000 1.047 91 V CA 1.693 63.900 62.300 -0.156 0.000 1.035 91 V CB -0.521 31.185 31.823 -0.195 0.000 0.658 91 V HN 0.118 nan 8.190 nan 0.000 0.452 92 F N 0.407 120.220 119.950 -0.228 0.000 2.084 92 F HA -0.070 4.457 4.527 -0.000 0.000 0.296 92 F C 1.629 177.274 175.800 -0.258 0.000 1.111 92 F CA 1.518 59.386 58.000 -0.220 0.000 1.224 92 F CB -0.374 38.473 39.000 -0.256 0.000 0.991 92 F HN 0.127 nan 8.300 nan 0.000 0.471 93 D N 1.382 121.656 120.400 -0.210 0.000 2.685 93 D HA -0.080 4.560 4.640 0.001 0.000 0.230 93 D C 1.158 177.386 176.300 -0.120 0.000 1.098 93 D CA 0.296 54.169 54.000 -0.212 0.000 1.246 93 D CB -0.263 40.331 40.800 -0.343 0.000 1.136 93 D HN 0.209 nan 8.370 nan 0.000 0.472 94 K N 0.767 121.106 120.400 -0.102 0.000 2.160 94 K HA -0.164 4.156 4.320 0.001 0.000 0.206 94 K C 1.130 177.683 176.600 -0.079 0.000 1.047 94 K CA 1.348 57.572 56.287 -0.106 0.000 0.930 94 K CB 0.042 32.450 32.500 -0.153 0.000 0.720 94 K HN 0.503 nan 8.250 nan 0.000 0.450 95 D N -0.483 119.882 120.400 -0.058 0.000 2.339 95 D HA 0.001 4.642 4.640 0.001 0.000 0.217 95 D C 0.916 177.206 176.300 -0.016 0.000 1.050 95 D CA 0.547 54.528 54.000 -0.032 0.000 0.856 95 D CB -0.062 40.729 40.800 -0.014 0.000 0.922 95 D HN 0.185 nan 8.370 nan 0.000 0.518 96 G N 2.593 111.378 108.800 -0.024 0.000 2.323 96 G HA2 -0.357 3.604 3.960 0.001 0.000 0.292 96 G HA3 -0.357 3.604 3.960 0.001 0.000 0.292 96 G C 0.708 175.612 174.900 0.008 0.000 1.040 96 G CA 0.589 45.682 45.100 -0.012 0.000 0.942 96 G HN 0.584 nan 8.290 nan 0.000 0.506 97 N N -0.157 118.562 118.700 0.030 0.000 2.373 97 N HA 0.246 4.986 4.740 0.001 0.000 0.181 97 N C 1.683 177.189 175.510 -0.006 0.000 1.082 97 N CA 1.041 54.129 53.050 0.063 0.000 0.885 97 N CB 0.093 38.667 38.487 0.146 0.000 0.977 97 N HN 1.546 nan 8.380 nan 0.000 0.462 98 G N -0.467 108.324 108.800 -0.014 0.000 2.176 98 G HA2 -0.233 3.727 3.960 0.001 0.000 0.232 98 G HA3 -0.233 3.727 3.960 0.001 0.000 0.232 98 G C -0.570 174.262 174.900 -0.113 0.000 0.986 98 G CA 0.154 45.196 45.100 -0.096 0.000 0.643 98 G HN 0.445 nan 8.290 nan 0.000 0.522 99 Y N -0.440 120.010 120.300 0.251 0.000 2.477 99 Y HA 0.676 5.226 4.550 0.000 0.000 0.347 99 Y C 0.584 176.512 175.900 0.046 0.000 0.981 99 Y CA -1.274 56.968 58.100 0.236 0.000 1.033 99 Y CB 1.610 40.155 38.460 0.142 0.000 1.245 99 Y HN 0.051 nan 8.280 nan 0.000 0.455 100 I N 3.151 123.832 120.570 0.186 0.000 2.304 100 I HA 0.242 4.413 4.170 0.001 0.000 0.291 100 I C 0.064 176.234 176.117 0.088 0.000 1.018 100 I CA -0.297 61.009 61.300 0.010 0.000 1.260 100 I CB 0.852 38.801 38.000 -0.084 0.000 1.390 100 I HN 0.633 nan 8.210 nan 0.000 0.475 101 S N 4.894 120.636 115.700 0.072 0.000 2.687 101 S HA 0.556 5.027 4.470 0.001 0.000 0.283 101 S C 1.095 175.737 174.600 0.070 0.000 1.170 101 S CA -0.180 58.060 58.200 0.067 0.000 1.008 101 S CB 1.988 65.222 63.200 0.057 0.000 1.026 101 S HN 0.679 nan 8.310 nan 0.000 0.541 102 A N 2.161 125.017 122.820 0.060 0.000 1.892 102 A HA 0.066 4.386 4.320 0.001 0.000 0.218 102 A C 2.432 180.070 177.584 0.090 0.000 1.188 102 A CA 2.203 54.279 52.037 0.065 0.000 0.631 102 A CB -1.815 17.213 19.000 0.047 0.000 0.822 102 A HN 1.484 nan 8.150 nan 0.000 0.447 103 A N -0.129 122.744 122.820 0.089 0.000 1.892 103 A HA -0.242 4.078 4.320 0.001 0.000 0.218 103 A C 1.918 179.618 177.584 0.193 0.000 1.188 103 A CA 1.852 53.965 52.037 0.128 0.000 0.631 103 A CB -0.673 18.387 19.000 0.100 0.000 0.822 103 A HN 0.682 nan 8.150 nan 0.000 0.447 104 E N -0.489 119.786 120.200 0.125 0.000 2.110 104 E HA -0.143 4.208 4.350 0.001 0.000 0.193 104 E C 2.007 178.742 176.600 0.224 0.000 0.988 104 E CA 0.962 57.431 56.400 0.115 0.000 0.804 104 E CB -0.294 29.444 29.700 0.062 0.000 0.745 104 E HN 0.628 nan 8.360 nan 0.000 0.458 105 L N 1.022 122.379 121.223 0.224 0.000 2.083 105 L HA -0.214 4.127 4.340 0.001 0.000 0.209 105 L C 2.775 179.780 176.870 0.224 0.000 1.083 105 L CA 1.128 56.133 54.840 0.275 0.000 0.752 105 L CB -0.129 42.028 42.059 0.162 0.000 0.899 105 L HN 0.079 nan 8.230 nan 0.000 0.433 106 R N -1.184 119.418 120.500 0.171 0.000 2.080 106 R HA -0.242 4.098 4.340 0.001 0.000 0.236 106 R C 2.188 178.541 176.300 0.089 0.000 1.137 106 R CA 2.035 58.198 56.100 0.106 0.000 0.943 106 R CB -0.350 29.991 30.300 0.069 0.000 0.846 106 R HN 0.407 nan 8.270 nan 0.000 0.431 107 H N -0.400 118.695 119.070 0.042 0.000 2.251 107 H HA -0.159 4.397 4.556 0.001 0.000 0.294 107 H C 2.093 177.417 175.328 -0.007 0.000 1.078 107 H CA 2.340 58.395 56.048 0.012 0.000 1.246 107 H CB -0.466 29.296 29.762 -0.001 0.000 1.358 107 H HN -0.016 nan 8.280 nan 0.000 0.488 108 V N 0.291 120.282 119.914 0.128 0.000 2.317 108 V HA -0.354 3.766 4.120 0.001 0.000 0.251 108 V C 2.395 178.500 176.094 0.019 0.000 1.065 108 V CA 1.852 64.130 62.300 -0.037 0.000 1.049 108 V CB -0.460 31.219 31.823 -0.239 0.000 0.651 108 V HN 0.398 nan 8.190 nan 0.000 0.450 109 M N 0.496 120.153 119.600 0.095 0.000 2.077 109 M HA -0.118 4.362 4.480 0.001 0.000 0.261 109 M C 2.635 178.954 176.300 0.032 0.000 1.070 109 M CA 2.605 57.953 55.300 0.080 0.000 1.125 109 M CB -1.839 30.819 32.600 0.097 0.000 1.339 109 M HN 0.696 nan 8.290 nan 0.000 0.409 110 T N -0.926 113.633 114.554 0.008 0.000 2.720 110 T HA -0.137 4.213 4.350 0.001 0.000 0.268 110 T C 1.638 176.327 174.700 -0.019 0.000 1.037 110 T CA 1.561 63.649 62.100 -0.020 0.000 1.144 110 T CB -0.620 68.209 68.868 -0.065 0.000 0.864 110 T HN 0.289 nan 8.240 nan 0.000 0.444 111 N N 1.288 119.978 118.700 -0.017 0.000 2.364 111 N HA 0.054 4.794 4.740 0.001 0.000 0.183 111 N C 1.569 177.071 175.510 -0.013 0.000 1.022 111 N CA 0.772 53.813 53.050 -0.015 0.000 0.883 111 N CB -0.230 38.252 38.487 -0.009 0.000 0.965 111 N HN 0.471 nan 8.380 nan 0.000 0.438 112 L N -0.713 120.506 121.223 -0.007 0.000 2.592 112 L HA 0.168 4.509 4.340 0.001 0.000 0.227 112 L C 1.592 178.465 176.870 0.005 0.000 1.127 112 L CA 0.196 55.036 54.840 -0.001 0.000 0.884 112 L CB 0.147 42.211 42.059 0.008 0.000 1.065 112 L HN 0.208 nan 8.230 nan 0.000 0.457 113 G N 0.194 108.995 108.800 0.002 0.000 3.102 113 G HA2 -0.295 3.666 3.960 0.001 0.000 0.200 113 G HA3 -0.295 3.666 3.960 0.001 0.000 0.200 113 G C 0.294 175.197 174.900 0.005 0.000 1.685 113 G CA -0.125 44.976 45.100 0.002 0.000 1.299 113 G HN 0.278 nan 8.290 nan 0.000 0.576 114 E N 2.838 123.046 120.200 0.013 0.000 2.734 114 E HA 0.293 4.643 4.350 0.001 0.000 0.235 114 E C 0.356 176.964 176.600 0.013 0.000 1.107 114 E CA 0.260 56.669 56.400 0.016 0.000 0.951 114 E CB 0.122 29.838 29.700 0.026 0.000 0.955 114 E HN 0.240 nan 8.360 nan 0.000 0.515 115 K N 4.567 124.970 120.400 0.005 0.000 2.276 115 K HA 0.334 4.655 4.320 0.001 0.000 0.283 115 K C -0.324 176.278 176.600 0.005 0.000 1.044 115 K CA -0.347 55.939 56.287 -0.001 0.000 0.944 115 K CB 0.489 32.985 32.500 -0.007 0.000 1.012 115 K HN 0.557 nan 8.250 nan 0.000 0.472 116 L N 1.446 122.672 121.223 0.006 0.000 2.333 116 L HA 0.426 4.766 4.340 0.001 0.000 0.263 116 L C 0.493 177.366 176.870 0.006 0.000 1.014 116 L CA -1.121 53.726 54.840 0.010 0.000 0.820 116 L CB 2.126 44.198 42.059 0.022 0.000 1.352 116 L HN 0.631 nan 8.230 nan 0.000 0.421 117 T N -4.002 110.557 114.554 0.008 0.000 2.909 117 T HA 0.150 4.501 4.350 0.001 0.000 0.289 117 T C 0.512 175.219 174.700 0.010 0.000 1.005 117 T CA -0.722 61.382 62.100 0.006 0.000 1.084 117 T CB 1.233 70.104 68.868 0.005 0.000 0.975 117 T HN 0.499 nan 8.240 nan 0.000 0.509 118 D N 0.931 121.337 120.400 0.010 0.000 2.239 118 D HA -0.133 4.508 4.640 0.001 0.000 0.202 118 D C 1.833 178.141 176.300 0.014 0.000 0.993 118 D CA 1.129 55.137 54.000 0.014 0.000 0.874 118 D CB 0.073 40.881 40.800 0.013 0.000 0.922 118 D HN 0.649 nan 8.370 nan 0.000 0.464 119 E N 0.771 120.978 120.200 0.010 0.000 2.006 119 E HA -0.139 4.211 4.350 0.001 0.000 0.192 119 E C 2.115 178.721 176.600 0.010 0.000 0.993 119 E CA 0.719 57.124 56.400 0.009 0.000 0.808 119 E CB -0.288 29.415 29.700 0.006 0.000 0.764 119 E HN 0.456 nan 8.360 nan 0.000 0.449 120 E N 0.622 120.828 120.200 0.010 0.000 2.070 120 E HA -0.168 4.183 4.350 0.001 0.000 0.197 120 E C 2.296 178.905 176.600 0.016 0.000 1.004 120 E CA 1.400 57.807 56.400 0.012 0.000 0.805 120 E CB -0.142 29.566 29.700 0.012 0.000 0.744 120 E HN -0.015 nan 8.360 nan 0.000 0.451 121 V N 2.094 122.021 119.914 0.022 0.000 2.220 121 V HA -0.316 3.804 4.120 0.001 0.000 0.250 121 V C 1.822 177.932 176.094 0.025 0.000 1.056 121 V CA 2.203 64.522 62.300 0.031 0.000 1.016 121 V CB -0.502 31.344 31.823 0.039 0.000 0.639 121 V HN 0.293 nan 8.190 nan 0.000 0.446 122 D N -0.811 119.602 120.400 0.021 0.000 2.354 122 D HA -0.155 4.485 4.640 0.001 0.000 0.216 122 D C 2.150 178.457 176.300 0.011 0.000 0.970 122 D CA 0.773 54.783 54.000 0.017 0.000 0.905 122 D CB -0.015 40.794 40.800 0.014 0.000 0.903 122 D HN 0.457 nan 8.370 nan 0.000 0.508 123 E N 0.024 120.230 120.200 0.009 0.000 2.122 123 E HA 0.000 4.351 4.350 0.001 0.000 0.190 123 E C 2.215 178.815 176.600 0.001 0.000 0.977 123 E CA 0.249 56.651 56.400 0.004 0.000 0.820 123 E CB 0.072 29.773 29.700 0.003 0.000 0.770 123 E HN 0.386 nan 8.360 nan 0.000 0.462 124 M N 0.082 119.685 119.600 0.003 0.000 2.099 124 M HA -0.124 4.356 4.480 0.001 0.000 0.262 124 M C 2.170 178.465 176.300 -0.008 0.000 1.067 124 M CA 1.002 56.300 55.300 -0.004 0.000 1.124 124 M CB -0.229 32.373 32.600 0.003 0.000 1.353 124 M HN 0.043 nan 8.290 nan 0.000 0.410 125 I N 0.348 120.920 120.570 0.004 0.000 2.163 125 I HA -0.275 3.895 4.170 0.001 0.000 0.243 125 I C 2.569 178.689 176.117 0.005 0.000 1.085 125 I CA 1.658 62.964 61.300 0.010 0.000 1.347 125 I CB -1.213 36.800 38.000 0.021 0.000 1.044 125 I HN 0.282 nan 8.210 nan 0.000 0.408 126 R N 1.271 121.773 120.500 0.003 0.000 2.091 126 R HA -0.166 4.174 4.340 0.001 0.000 0.238 126 R C 2.161 178.457 176.300 -0.006 0.000 1.136 126 R CA 1.372 57.471 56.100 -0.001 0.000 0.959 126 R CB -0.340 29.959 30.300 -0.001 0.000 0.856 126 R HN 0.341 nan 8.270 nan 0.000 0.437 127 E N -0.234 119.959 120.200 -0.011 0.000 2.051 127 E HA -0.150 4.200 4.350 0.001 0.000 0.192 127 E C 1.859 178.444 176.600 -0.026 0.000 0.991 127 E CA 1.559 57.947 56.400 -0.019 0.000 0.799 127 E CB -0.387 29.299 29.700 -0.024 0.000 0.748 127 E HN 0.434 nan 8.360 nan 0.000 0.449 128 A N 1.546 124.349 122.820 -0.029 0.000 1.968 128 A HA -0.106 4.215 4.320 0.001 0.000 0.217 128 A C 1.235 178.815 177.584 -0.007 0.000 1.169 128 A CA 0.403 52.419 52.037 -0.035 0.000 0.638 128 A CB -0.232 18.740 19.000 -0.047 0.000 0.812 128 A HN 0.099 nan 8.150 nan 0.000 0.446 129 D N -0.244 120.159 120.400 0.005 0.000 2.493 129 D HA 0.138 4.778 4.640 0.001 0.000 0.240 129 D C 0.695 176.998 176.300 0.005 0.000 1.142 129 D CA 0.412 54.421 54.000 0.015 0.000 0.872 129 D CB 0.466 41.272 40.800 0.010 0.000 1.173 129 D HN 0.342 nan 8.370 nan 0.000 0.467 130 I N 1.659 122.235 120.570 0.011 0.000 4.124 130 I HA -0.047 4.124 4.170 0.001 0.000 0.311 130 I C 1.297 177.416 176.117 0.004 0.000 1.259 130 I CA -0.037 61.265 61.300 0.003 0.000 1.315 130 I CB 0.296 38.297 38.000 0.001 0.000 1.223 130 I HN 0.394 nan 8.210 nan 0.000 0.441 131 D N 0.900 121.306 120.400 0.009 0.000 2.368 131 D HA 0.067 4.708 4.640 0.001 0.000 0.218 131 D C 1.343 177.640 176.300 -0.004 0.000 1.112 131 D CA 0.416 54.419 54.000 0.005 0.000 0.834 131 D CB 0.246 41.053 40.800 0.013 0.000 0.953 131 D HN 0.265 nan 8.370 nan 0.000 0.505 132 G N 2.754 111.551 108.800 -0.005 0.000 2.283 132 G HA2 -0.312 3.649 3.960 0.001 0.000 0.280 132 G HA3 -0.312 3.649 3.960 0.001 0.000 0.280 132 G C 0.433 175.320 174.900 -0.022 0.000 1.029 132 G CA 0.595 45.689 45.100 -0.011 0.000 0.840 132 G HN 0.566 nan 8.290 nan 0.000 0.505 133 D N -0.578 119.801 120.400 -0.035 0.000 2.328 133 D HA 0.290 4.930 4.640 0.001 0.000 0.226 133 D C 1.758 178.017 176.300 -0.070 0.000 1.066 133 D CA 0.476 54.437 54.000 -0.065 0.000 0.861 133 D CB -0.499 40.235 40.800 -0.111 0.000 0.912 133 D HN 1.462 nan 8.370 nan 0.000 0.521 134 G N 0.802 109.579 108.800 -0.039 0.000 2.184 134 G HA2 -0.301 3.659 3.960 0.001 0.000 0.264 134 G HA3 -0.301 3.659 3.960 0.001 0.000 0.264 134 G C 0.080 174.968 174.900 -0.020 0.000 0.975 134 G CA 0.725 45.809 45.100 -0.027 0.000 0.642 134 G HN 0.642 nan 8.290 nan 0.000 0.536 135 Q N -1.178 118.603 119.800 -0.031 0.000 2.495 135 Q HA 0.765 5.105 4.340 0.001 0.000 0.287 135 Q C -1.080 174.972 176.000 0.086 0.000 1.078 135 Q CA -1.266 54.544 55.803 0.011 0.000 0.793 135 Q CB 2.619 31.324 28.738 -0.055 0.000 1.459 135 Q HN 0.341 nan 8.270 nan 0.000 0.422 136 V N 2.362 122.391 119.914 0.193 0.000 2.384 136 V HA 0.342 4.462 4.120 0.001 0.000 0.287 136 V C -0.621 175.779 176.094 0.510 0.000 1.020 136 V CA -0.758 61.711 62.300 0.281 0.000 0.850 136 V CB 0.905 32.877 31.823 0.248 0.000 0.987 136 V HN 0.880 nan 8.190 nan 0.000 0.436 137 N N 2.961 121.949 118.700 0.479 0.000 2.476 137 N HA 0.198 4.939 4.740 0.001 0.000 0.276 137 N C 0.785 176.391 175.510 0.160 0.000 1.204 137 N CA -0.737 52.572 53.050 0.432 0.000 0.974 137 N CB 0.584 39.293 38.487 0.370 0.000 1.204 137 N HN 0.497 nan 8.380 nan 0.000 0.543 138 Y N 0.111 120.086 120.300 -0.541 0.000 2.151 138 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 138 Y C 1.645 177.429 175.900 -0.194 0.000 1.166 138 Y CA 2.174 59.780 58.100 -0.824 0.000 1.163 138 Y CB -0.317 37.514 38.460 -1.049 0.000 0.974 138 Y HN 0.704 nan 8.280 nan 0.000 0.511 139 E N 0.486 120.531 120.200 -0.259 0.000 2.049 139 E HA -0.232 4.119 4.350 0.001 0.000 0.198 139 E C 2.118 178.615 176.600 -0.171 0.000 1.007 139 E CA 2.127 58.393 56.400 -0.223 0.000 0.809 139 E CB -0.287 29.376 29.700 -0.060 0.000 0.749 139 E HN 0.688 nan 8.360 nan 0.000 0.450 140 E N -0.422 119.750 120.200 -0.047 0.000 2.007 140 E HA -0.187 4.163 4.350 0.001 0.000 0.194 140 E C 2.014 178.606 176.600 -0.013 0.000 0.999 140 E CA 0.961 57.359 56.400 -0.003 0.000 0.811 140 E CB -0.421 29.322 29.700 0.073 0.000 0.762 140 E HN 0.211 nan 8.360 nan 0.000 0.450 141 F N 1.753 121.659 119.950 -0.075 0.000 2.141 141 F HA -0.307 4.221 4.527 0.001 0.000 0.300 141 F C 2.108 177.820 175.800 -0.146 0.000 1.079 141 F CA 1.295 59.272 58.000 -0.038 0.000 1.264 141 F CB -0.062 39.054 39.000 0.193 0.000 1.011 141 F HN -0.169 nan 8.300 nan 0.000 0.487 142 V N -0.004 119.820 119.914 -0.150 0.000 2.307 142 V HA -0.289 3.832 4.120 0.001 0.000 0.245 142 V C 2.403 178.402 176.094 -0.159 0.000 1.045 142 V CA 1.859 64.029 62.300 -0.215 0.000 1.024 142 V CB -0.786 30.797 31.823 -0.401 0.000 0.651 142 V HN 0.306 nan 8.190 nan 0.000 0.449 143 Q N -0.522 119.192 119.800 -0.144 0.000 1.985 143 Q HA -0.246 4.094 4.340 0.001 0.000 0.207 143 Q C 2.287 178.210 176.000 -0.128 0.000 0.996 143 Q CA 1.825 57.564 55.803 -0.107 0.000 0.851 143 Q CB -0.810 27.878 28.738 -0.082 0.000 0.921 143 Q HN 0.491 nan 8.270 nan 0.000 0.418 144 M N -0.575 118.927 119.600 -0.164 0.000 2.331 144 M HA -0.193 4.287 4.480 0.001 0.000 0.260 144 M C 1.597 177.753 176.300 -0.241 0.000 1.072 144 M CA 1.425 56.602 55.300 -0.204 0.000 1.065 144 M CB -0.115 32.329 32.600 -0.261 0.000 1.392 144 M HN 0.215 nan 8.290 nan 0.000 0.427 145 M N -1.313 118.132 119.600 -0.258 0.000 2.730 145 M HA 0.061 4.541 4.480 0.001 0.000 0.258 145 M C 1.783 178.024 176.300 -0.098 0.000 1.279 145 M CA 0.986 56.162 55.300 -0.207 0.000 1.183 145 M CB -0.303 32.155 32.600 -0.237 0.000 1.291 145 M HN 0.093 nan 8.290 nan 0.000 0.518 146 T N 1.199 115.704 114.554 -0.083 0.000 2.555 146 T HA -0.017 4.333 4.350 0.001 0.000 0.264 146 T C 0.930 175.606 174.700 -0.040 0.000 1.083 146 T CA 1.441 63.515 62.100 -0.044 0.000 1.179 146 T CB -0.619 68.223 68.868 -0.044 0.000 0.863 146 T HN 0.475 nan 8.240 nan 0.000 0.412 147 A N 0.000 122.790 122.820 -0.051 0.000 2.254 147 A HA 0.000 4.320 4.320 0.001 0.000 0.244 147 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 147 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486