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 3od9_1_C DATA FIRST_RESID 22 DATA SEQUENCE GFFKQLTLPS GQVVTVSEGR GEPASTGSYD VRLYSGANPQ FPLDQFIDGK DATA SEQUENCE VLPRDGSIKE LKLLDLNGDK QPELIVVVES AGSGSYLSAD AFTLNPQEGL DATA SEQUENCE DSFNHVEGLA PNEDVIQALK 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 22 G C 0.000 175.010 174.900 0.183 0.000 0.946 22 G CA 0.000 45.181 45.100 0.134 0.000 0.502 23 F N 2.470 122.479 119.950 0.098 0.000 2.538 23 F HA 0.668 5.195 4.527 0.001 0.000 0.371 23 F C -0.485 175.435 175.800 0.200 0.000 1.087 23 F CA -0.045 58.020 58.000 0.108 0.000 1.250 23 F CB 0.500 39.537 39.000 0.061 0.000 1.110 23 F HN 0.386 nan 8.300 nan 0.000 0.570 24 F N 7.155 126.776 119.950 -0.550 0.000 2.605 24 F HA 0.459 4.986 4.527 0.000 0.000 0.320 24 F C -1.592 173.892 175.800 -0.526 0.000 1.159 24 F CA -0.802 56.998 58.000 -0.335 0.000 0.999 24 F CB 1.144 40.063 39.000 -0.135 0.000 1.258 24 F HN 0.469 nan 8.300 nan 0.000 0.464 25 K N 4.817 124.578 120.400 -1.066 0.000 2.501 25 K HA 0.389 4.710 4.320 0.001 0.000 0.252 25 K C -1.849 174.278 176.600 -0.789 0.000 0.934 25 K CA -0.699 55.108 56.287 -0.800 0.000 0.797 25 K CB 2.164 34.408 32.500 -0.428 0.000 1.270 25 K HN 0.809 nan 8.250 nan 0.000 0.431 26 Q N 5.056 124.522 119.800 -0.556 0.000 2.331 26 Q HA 0.466 4.806 4.340 0.001 0.000 0.267 26 Q C -1.546 174.363 176.000 -0.153 0.000 1.006 26 Q CA -0.744 54.868 55.803 -0.319 0.000 0.818 26 Q CB 1.131 29.747 28.738 -0.202 0.000 1.276 26 Q HN 0.563 nan 8.270 nan 0.000 0.450 27 L N 2.537 123.708 121.223 -0.087 0.000 2.362 27 L HA 0.573 4.914 4.340 0.001 0.000 0.271 27 L C -0.541 176.320 176.870 -0.015 0.000 1.002 27 L CA -0.863 53.951 54.840 -0.043 0.000 0.818 27 L CB 2.486 44.529 42.059 -0.025 0.000 1.298 27 L HN 0.612 nan 8.230 nan 0.000 0.420 28 T N 3.111 117.657 114.554 -0.012 0.000 2.794 28 T HA 0.594 4.944 4.350 0.001 0.000 0.280 28 T C -0.192 174.509 174.700 0.003 0.000 0.987 28 T CA -0.461 61.639 62.100 0.000 0.000 0.993 28 T CB 1.332 70.197 68.868 -0.006 0.000 0.939 28 T HN 0.116 nan 8.240 nan 0.000 0.449 29 L N 4.892 126.121 121.223 0.011 0.000 2.416 29 L HA 0.387 4.727 4.340 0.001 0.000 0.262 29 L C -1.307 175.566 176.870 0.006 0.000 1.093 29 L CA -2.092 52.753 54.840 0.008 0.000 0.801 29 L CB 0.411 42.477 42.059 0.012 0.000 1.191 29 L HN 0.355 nan 8.230 nan 0.000 0.459 30 P HA -0.156 nan 4.420 nan 0.000 0.219 30 P C 1.414 178.717 177.300 0.004 0.000 1.146 30 P CA 1.313 64.414 63.100 0.001 0.000 0.808 30 P CB 0.121 31.820 31.700 -0.002 0.000 0.779 31 S N -1.893 113.811 115.700 0.006 0.000 2.442 31 S HA 0.028 4.498 4.470 0.001 0.000 0.236 31 S C 1.855 176.462 174.600 0.012 0.000 1.007 31 S CA 1.230 59.435 58.200 0.008 0.000 0.965 31 S CB -1.258 61.947 63.200 0.009 0.000 0.773 31 S HN 0.314 nan 8.310 nan 0.000 0.504 32 G N 0.078 108.886 108.800 0.015 0.000 2.238 32 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 32 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 32 G C -0.022 174.897 174.900 0.031 0.000 0.996 32 G CA -0.004 45.108 45.100 0.020 0.000 0.632 32 G HN 0.582 nan 8.290 nan 0.000 0.503 33 Q N 0.019 119.839 119.800 0.033 0.000 2.474 33 Q HA 0.494 4.834 4.340 0.001 0.000 0.256 33 Q C -0.152 175.884 176.000 0.061 0.000 1.048 33 Q CA 0.377 56.211 55.803 0.051 0.000 0.922 33 Q CB 1.685 30.445 28.738 0.037 0.000 1.288 33 Q HN 0.259 nan 8.270 nan 0.000 0.484 34 V N 1.683 121.661 119.914 0.107 0.000 2.656 34 V HA 0.485 4.605 4.120 0.001 0.000 0.307 34 V C -0.768 175.441 176.094 0.191 0.000 1.051 34 V CA -0.698 61.668 62.300 0.110 0.000 0.893 34 V CB 1.986 33.855 31.823 0.077 0.000 0.999 34 V HN 0.514 nan 8.190 nan 0.000 0.426 35 V N 4.334 124.322 119.914 0.125 0.000 2.735 35 V HA 0.861 4.981 4.120 0.001 0.000 0.310 35 V C -0.082 176.067 176.094 0.092 0.000 1.061 35 V CA 0.031 62.415 62.300 0.140 0.000 0.913 35 V CB 2.625 34.480 31.823 0.054 0.000 1.005 35 V HN 1.102 nan 8.190 nan 0.000 0.428 36 T N 3.199 117.846 114.554 0.155 0.000 2.885 36 T HA 0.829 5.179 4.350 0.001 0.000 0.285 36 T C -1.023 173.710 174.700 0.055 0.000 1.019 36 T CA -0.689 61.423 62.100 0.019 0.000 1.010 36 T CB 1.695 70.642 68.868 0.132 0.000 1.022 36 T HN 0.633 nan 8.240 nan 0.000 0.466 37 V N 2.111 122.019 119.914 -0.010 0.000 2.577 37 V HA 0.708 4.828 4.120 0.001 0.000 0.303 37 V C -0.382 175.883 176.094 0.284 0.000 1.042 37 V CA -0.706 61.694 62.300 0.166 0.000 0.872 37 V CB 1.996 33.932 31.823 0.187 0.000 0.998 37 V HN 1.131 nan 8.190 nan 0.000 0.423 38 S N 2.921 118.848 115.700 0.377 0.000 2.547 38 S HA 0.494 4.965 4.470 0.001 0.000 0.281 38 S C -0.650 174.188 174.600 0.395 0.000 1.118 38 S CA -0.804 57.661 58.200 0.442 0.000 0.947 38 S CB 1.919 65.356 63.200 0.395 0.000 1.053 38 S HN 0.782 nan 8.310 nan 0.000 0.482 39 E N 1.045 121.477 120.200 0.386 0.000 2.373 39 E HA 0.364 4.714 4.350 0.001 0.000 0.263 39 E C 0.711 177.437 176.600 0.210 0.000 1.073 39 E CA -0.443 56.120 56.400 0.272 0.000 0.894 39 E CB 0.558 30.393 29.700 0.224 0.000 1.008 39 E HN 0.699 nan 8.360 nan 0.000 0.420 40 G N 2.046 110.943 108.800 0.162 0.000 2.353 40 G HA2 -0.052 3.909 3.960 0.001 0.000 0.239 40 G HA3 -0.052 3.909 3.960 0.001 0.000 0.239 40 G C -0.172 174.786 174.900 0.096 0.000 1.295 40 G CA -0.306 44.862 45.100 0.113 0.000 0.884 40 G HN 0.409 nan 8.290 nan 0.000 0.537 41 R N 1.175 121.720 120.500 0.076 0.000 2.522 41 R HA 0.347 4.688 4.340 0.001 0.000 0.284 41 R C 1.449 177.777 176.300 0.046 0.000 1.032 41 R CA 1.047 57.181 56.100 0.057 0.000 1.049 41 R CB 0.532 30.853 30.300 0.036 0.000 0.956 41 R HN 1.047 nan 8.270 nan 0.000 0.422 42 G N 1.801 110.627 108.800 0.043 0.000 2.179 42 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 42 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 42 G C 0.027 174.950 174.900 0.038 0.000 0.977 42 G CA 0.103 45.224 45.100 0.035 0.000 0.641 42 G HN 0.624 nan 8.290 nan 0.000 0.533 43 E N 1.239 121.469 120.200 0.049 0.000 2.374 43 E HA 0.422 4.772 4.350 0.001 0.000 0.260 43 E C -1.906 174.722 176.600 0.048 0.000 1.101 43 E CA -1.462 54.968 56.400 0.049 0.000 0.907 43 E CB 0.439 30.176 29.700 0.061 0.000 1.014 43 E HN 0.211 nan 8.360 nan 0.000 0.427 44 P HA -0.024 nan 4.420 nan 0.000 0.269 44 P C -0.132 177.195 177.300 0.044 0.000 1.215 44 P CA 0.037 63.160 63.100 0.037 0.000 0.780 44 P CB 0.626 32.344 31.700 0.031 0.000 0.898 45 A N 1.903 124.747 122.820 0.040 0.000 1.940 45 A HA -0.180 4.140 4.320 0.001 0.000 0.219 45 A C 2.077 179.681 177.584 0.034 0.000 1.176 45 A CA 2.176 54.238 52.037 0.041 0.000 0.631 45 A CB -1.489 17.533 19.000 0.036 0.000 0.814 45 A HN 0.633 nan 8.150 nan 0.000 0.446 46 S N -2.810 112.907 115.700 0.028 0.000 2.527 46 S HA 0.219 4.689 4.470 0.001 0.000 0.222 46 S C 0.617 175.234 174.600 0.029 0.000 0.985 46 S CA 0.979 59.192 58.200 0.022 0.000 0.921 46 S CB -0.238 62.972 63.200 0.016 0.000 0.772 46 S HN 0.627 nan 8.310 nan 0.000 0.529 47 T N -1.735 112.842 114.554 0.039 0.000 2.827 47 T HA 0.572 4.923 4.350 0.001 0.000 0.328 47 T C -0.261 174.473 174.700 0.056 0.000 1.598 47 T CA 0.199 62.328 62.100 0.048 0.000 1.043 47 T CB 0.973 69.864 68.868 0.040 0.000 1.447 47 T HN 0.914 nan 8.240 nan 0.000 0.491 48 G N 2.022 110.863 108.800 0.067 0.000 2.272 48 G HA2 0.417 4.377 3.960 0.001 0.000 0.068 48 G HA3 0.417 4.377 3.960 0.001 0.000 0.068 48 G C -0.530 174.419 174.900 0.083 0.000 1.073 48 G CA 0.687 45.827 45.100 0.067 0.000 1.154 48 G HN 1.903 nan 8.290 nan 0.000 0.429 49 S N -0.819 114.941 115.700 0.100 0.000 2.661 49 S HA 0.897 5.368 4.470 0.001 0.000 0.285 49 S C -0.890 173.831 174.600 0.201 0.000 1.138 49 S CA 0.053 58.311 58.200 0.098 0.000 0.855 49 S CB 2.088 65.309 63.200 0.035 0.000 1.136 49 S HN 2.191 nan 8.310 nan 0.000 0.484 50 Y N -0.821 119.516 120.300 0.061 0.000 2.615 50 Y HA 0.816 5.366 4.550 0.001 0.000 0.341 50 Y C -1.530 174.412 175.900 0.070 0.000 1.089 50 Y CA -1.043 57.099 58.100 0.071 0.000 1.049 50 Y CB 0.735 39.224 38.460 0.050 0.000 1.296 50 Y HN 0.893 nan 8.280 nan 0.000 0.470 51 D N 0.058 120.564 120.400 0.177 0.000 2.527 51 D HA 0.637 5.277 4.640 0.001 0.000 0.233 51 D C -1.688 174.701 176.300 0.148 0.000 1.063 51 D CA -0.875 53.156 54.000 0.052 0.000 0.880 51 D CB 2.528 43.366 40.800 0.064 0.000 1.457 51 D HN 0.518 nan 8.370 nan 0.000 0.475 52 V N 0.875 120.789 119.914 -0.001 0.000 2.487 52 V HA 0.548 4.669 4.120 0.001 0.000 0.298 52 V C -0.269 175.813 176.094 -0.019 0.000 1.028 52 V CA -0.757 61.508 62.300 -0.058 0.000 0.860 52 V CB 1.357 32.939 31.823 -0.401 0.000 0.991 52 V HN 0.511 nan 8.190 nan 0.000 0.427 53 R N 3.518 124.061 120.500 0.071 0.000 2.513 53 R HA 0.659 5.000 4.340 0.001 0.000 0.301 53 R C -1.477 174.819 176.300 -0.007 0.000 0.968 53 R CA -0.780 55.380 56.100 0.101 0.000 0.872 53 R CB 2.224 32.696 30.300 0.287 0.000 1.177 53 R HN 0.539 nan 8.270 nan 0.000 0.444 54 L N 3.544 124.614 121.223 -0.255 0.000 2.317 54 L HA 0.517 4.857 4.340 0.001 0.000 0.281 54 L C -1.542 175.033 176.870 -0.492 0.000 1.024 54 L CA -0.371 54.333 54.840 -0.227 0.000 0.810 54 L CB 0.925 42.867 42.059 -0.196 0.000 1.240 54 L HN 0.500 nan 8.230 nan 0.000 0.427 55 Y N 1.407 121.697 120.300 -0.017 0.000 2.570 55 Y HA 0.305 4.856 4.550 0.001 0.000 0.345 55 Y C 1.299 177.196 175.900 -0.004 0.000 1.014 55 Y CA -0.090 58.016 58.100 0.009 0.000 1.063 55 Y CB 2.090 40.601 38.460 0.085 0.000 1.272 55 Y HN 0.671 nan 8.280 nan 0.000 0.477 56 S N 0.207 115.999 115.700 0.154 0.000 2.402 56 S HA 0.001 4.472 4.470 0.001 0.000 0.229 56 S C 1.733 176.391 174.600 0.096 0.000 1.021 56 S CA 0.916 59.167 58.200 0.086 0.000 0.974 56 S CB -0.753 62.486 63.200 0.065 0.000 0.800 56 S HN 1.575 nan 8.310 nan 0.000 0.484 57 G N 0.976 109.854 108.800 0.130 0.000 2.166 57 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 57 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 57 G C 1.008 175.951 174.900 0.073 0.000 0.986 57 G CA 0.557 45.711 45.100 0.091 0.000 0.683 57 G HN 1.322 nan 8.290 nan 0.000 0.527 58 A N -0.233 122.634 122.820 0.077 0.000 1.986 58 A HA -0.023 4.297 4.320 0.001 0.000 0.220 58 A C 1.457 179.083 177.584 0.069 0.000 1.171 58 A CA 1.887 53.962 52.037 0.063 0.000 0.640 58 A CB -0.116 18.920 19.000 0.060 0.000 0.811 58 A HN 0.749 nan 8.150 nan 0.000 0.451 59 N N -0.685 118.071 118.700 0.094 0.000 2.558 59 N HA 0.312 5.052 4.740 0.001 0.000 0.242 59 N C -2.449 173.117 175.510 0.094 0.000 0.979 59 N CA -2.283 50.837 53.050 0.118 0.000 0.931 59 N CB 1.428 40.029 38.487 0.191 0.000 1.122 59 N HN -0.099 nan 8.380 nan 0.000 0.508 60 P HA -0.094 nan 4.420 nan 0.000 0.219 60 P C 0.736 177.997 177.300 -0.064 0.000 1.146 60 P CA 1.266 64.365 63.100 -0.002 0.000 0.808 60 P CB 0.439 32.133 31.700 -0.009 0.000 0.779 61 Q N -1.961 117.782 119.800 -0.095 0.000 2.297 61 Q HA -0.009 4.332 4.340 0.001 0.000 0.204 61 Q C -0.030 175.544 176.000 -0.710 0.000 0.962 61 Q CA 0.836 56.418 55.803 -0.368 0.000 0.879 61 Q CB -0.113 28.408 28.738 -0.360 0.000 0.947 61 Q HN 0.315 nan 8.270 nan 0.000 0.462 62 F N 0.002 119.948 119.950 -0.007 0.000 2.710 62 F HA 0.266 4.794 4.527 0.000 0.000 0.345 62 F C -1.900 173.888 175.800 -0.020 0.000 1.362 62 F CA -2.051 55.941 58.000 -0.013 0.000 1.175 62 F CB 1.462 40.460 39.000 -0.003 0.000 1.561 62 F HN -0.096 nan 8.300 nan 0.000 0.593 63 P HA -0.097 nan 4.420 nan 0.000 0.222 63 P C 0.895 178.162 177.300 -0.054 0.000 1.147 63 P CA 1.280 64.385 63.100 0.007 0.000 0.790 63 P CB 0.518 32.196 31.700 -0.037 0.000 0.780 64 L N -0.952 120.202 121.223 -0.116 0.000 2.818 64 L HA 0.218 4.558 4.340 0.001 0.000 0.243 64 L C 1.270 178.124 176.870 -0.026 0.000 1.185 64 L CA 0.007 54.612 54.840 -0.392 0.000 0.988 64 L CB -0.371 41.396 42.059 -0.488 0.000 1.292 64 L HN -0.203 nan 8.230 nan 0.000 0.519 65 D N 0.542 121.011 120.400 0.115 0.000 2.277 65 D HA -0.061 4.579 4.640 0.001 0.000 0.208 65 D C 0.657 177.084 176.300 0.212 0.000 0.962 65 D CA 1.129 55.217 54.000 0.148 0.000 0.865 65 D CB 0.323 41.190 40.800 0.110 0.000 0.939 65 D HN 0.307 nan 8.370 nan 0.000 0.510 66 Q N 0.311 120.286 119.800 0.292 0.000 2.700 66 Q HA 0.161 4.501 4.340 0.001 0.000 0.249 66 Q C -0.910 175.283 176.000 0.322 0.000 1.033 66 Q CA -0.652 55.305 55.803 0.257 0.000 0.804 66 Q CB 1.017 29.846 28.738 0.151 0.000 1.164 66 Q HN 0.125 nan 8.270 nan 0.000 0.500 67 F N 1.821 121.880 119.950 0.181 0.000 2.572 67 F HA 0.055 4.583 4.527 0.001 0.000 0.370 67 F C 0.330 176.050 175.800 -0.133 0.000 1.103 67 F CA 0.582 58.505 58.000 -0.127 0.000 1.286 67 F CB 0.522 39.466 39.000 -0.093 0.000 1.105 67 F HN 0.415 nan 8.300 nan 0.000 0.583 68 I N 1.711 121.623 120.570 -1.097 0.000 3.136 68 I HA 0.172 4.342 4.170 0.001 0.000 0.262 68 I C -0.395 175.052 176.117 -1.117 0.000 1.132 68 I CA 0.262 61.076 61.300 -0.810 0.000 1.450 68 I CB 0.183 37.916 38.000 -0.445 0.000 1.315 68 I HN 0.525 nan 8.210 nan 0.000 0.460 69 D N -0.899 118.658 120.400 -1.405 0.000 2.694 69 D HA 0.546 5.187 4.640 0.001 0.000 0.260 69 D C -1.214 174.866 176.300 -0.366 0.000 1.250 69 D CA 0.004 53.562 54.000 -0.736 0.000 0.763 69 D CB 2.045 42.650 40.800 -0.324 0.000 1.311 69 D HN 0.209 nan 8.370 nan 0.000 0.420 70 G N 0.669 109.492 108.800 0.038 0.000 2.677 70 G HA2 0.673 4.634 3.960 0.001 0.000 0.291 70 G HA3 0.673 4.634 3.960 0.001 0.000 0.291 70 G C -1.524 173.403 174.900 0.046 0.000 1.435 70 G CA -0.721 44.437 45.100 0.097 0.000 0.826 70 G HN 0.379 nan 8.290 nan 0.000 0.491 71 K N -0.346 120.049 120.400 -0.009 0.000 2.469 71 K HA 0.666 4.986 4.320 0.001 0.000 0.254 71 K C -1.231 175.329 176.600 -0.066 0.000 0.939 71 K CA -0.840 55.434 56.287 -0.021 0.000 0.812 71 K CB 3.210 35.708 32.500 -0.003 0.000 1.301 71 K HN 0.298 nan 8.250 nan 0.000 0.433 72 V N 3.316 123.188 119.914 -0.069 0.000 2.459 72 V HA 0.483 4.604 4.120 0.001 0.000 0.295 72 V C -0.822 175.169 176.094 -0.172 0.000 1.029 72 V CA -0.873 61.354 62.300 -0.121 0.000 0.874 72 V CB 1.144 32.931 31.823 -0.060 0.000 0.985 72 V HN 0.519 nan 8.190 nan 0.000 0.438 73 L N 6.666 127.681 121.223 -0.348 0.000 2.354 73 L HA 0.687 5.027 4.340 0.001 0.000 0.264 73 L C -2.424 174.311 176.870 -0.224 0.000 1.008 73 L CA -1.670 52.980 54.840 -0.317 0.000 0.819 73 L CB 2.498 44.285 42.059 -0.454 0.000 1.339 73 L HN 0.414 nan 8.230 nan 0.000 0.420 74 P HA 0.264 nan 4.420 nan 0.000 0.274 74 P C -1.515 175.872 177.300 0.144 0.000 1.231 74 P CA -0.552 62.563 63.100 0.025 0.000 0.790 74 P CB 0.549 32.262 31.700 0.022 0.000 0.951 75 R N -0.012 120.599 120.500 0.185 0.000 2.513 75 R HA 0.470 4.811 4.340 0.001 0.000 0.301 75 R C -0.928 175.451 176.300 0.131 0.000 0.968 75 R CA -0.757 55.478 56.100 0.226 0.000 0.872 75 R CB 0.806 31.261 30.300 0.258 0.000 1.177 75 R HN 0.137 nan 8.270 nan 0.000 0.444 76 D N 2.652 123.125 120.400 0.123 0.000 2.631 76 D HA 0.364 5.004 4.640 0.001 0.000 0.227 76 D C 0.203 176.542 176.300 0.064 0.000 1.146 76 D CA 0.725 54.779 54.000 0.090 0.000 1.009 76 D CB 0.331 41.193 40.800 0.103 0.000 1.057 76 D HN 0.878 nan 8.370 nan 0.000 0.509 77 G N 0.299 109.128 108.800 0.049 0.000 2.270 77 G HA2 0.131 4.092 3.960 0.001 0.000 0.268 77 G HA3 0.131 4.092 3.960 0.001 0.000 0.268 77 G C -1.127 173.777 174.900 0.008 0.000 1.312 77 G CA -0.332 44.782 45.100 0.023 0.000 1.050 77 G HN 0.392 nan 8.290 nan 0.000 0.474 78 S N -0.743 114.945 115.700 -0.021 0.000 2.501 78 S HA 0.687 5.157 4.470 0.001 0.000 0.301 78 S C 0.476 174.994 174.600 -0.136 0.000 1.096 78 S CA -0.664 57.505 58.200 -0.051 0.000 1.063 78 S CB 0.656 63.844 63.200 -0.020 0.000 1.042 78 S HN 0.736 nan 8.310 nan 0.000 0.494 79 I N 4.953 125.356 120.570 -0.279 0.000 2.742 79 I HA 0.039 4.209 4.170 0.001 0.000 0.287 79 I C 1.479 177.391 176.117 -0.342 0.000 1.186 79 I CA 0.185 61.192 61.300 -0.488 0.000 1.417 79 I CB 0.562 37.922 38.000 -1.067 0.000 1.377 79 I HN 0.817 nan 8.210 nan 0.000 0.556 80 K N 6.468 126.736 120.400 -0.220 0.000 2.141 80 K HA 0.068 4.389 4.320 0.001 0.000 0.202 80 K C 0.158 176.727 176.600 -0.053 0.000 1.045 80 K CA 0.718 56.948 56.287 -0.095 0.000 0.971 80 K CB 0.515 32.979 32.500 -0.060 0.000 0.795 80 K HN 0.811 nan 8.250 nan 0.000 0.459 81 E N -0.184 119.966 120.200 -0.083 0.000 2.401 81 E HA 0.284 4.634 4.350 0.001 0.000 0.280 81 E C -1.384 175.199 176.600 -0.028 0.000 1.039 81 E CA -0.870 55.524 56.400 -0.009 0.000 0.814 81 E CB 1.007 30.710 29.700 0.007 0.000 1.275 81 E HN -0.028 nan 8.360 nan 0.000 0.448 82 L N 1.072 122.317 121.223 0.036 0.000 2.334 82 L HA 0.626 4.967 4.340 0.001 0.000 0.276 82 L C -0.372 176.514 176.870 0.026 0.000 1.014 82 L CA -0.963 53.896 54.840 0.032 0.000 0.815 82 L CB 1.632 43.736 42.059 0.074 0.000 1.268 82 L HN 0.488 nan 8.230 nan 0.000 0.428 83 K N 3.505 123.918 120.400 0.022 0.000 2.371 83 K HA 0.652 4.973 4.320 0.001 0.000 0.251 83 K C -1.356 175.253 176.600 0.015 0.000 0.934 83 K CA -0.661 55.634 56.287 0.014 0.000 0.798 83 K CB 2.823 35.326 32.500 0.004 0.000 1.204 83 K HN 0.428 nan 8.250 nan 0.000 0.427 84 L N 4.719 125.946 121.223 0.006 0.000 2.295 84 L HA 0.525 4.866 4.340 0.001 0.000 0.281 84 L C -1.073 175.788 176.870 -0.014 0.000 1.018 84 L CA -0.583 54.257 54.840 -0.000 0.000 0.841 84 L CB 0.434 42.493 42.059 0.001 0.000 1.218 84 L HN 0.405 nan 8.230 nan 0.000 0.424 85 L N 2.218 123.424 121.223 -0.028 0.000 2.472 85 L HA 0.354 4.694 4.340 0.001 0.000 0.260 85 L C -0.837 175.990 176.870 -0.070 0.000 0.963 85 L CA -0.750 54.066 54.840 -0.040 0.000 0.829 85 L CB 2.905 44.944 42.059 -0.034 0.000 1.348 85 L HN 0.355 nan 8.230 nan 0.000 0.408 86 D N 2.419 122.779 120.400 -0.066 0.000 2.344 86 D HA 0.214 4.855 4.640 0.001 0.000 0.253 86 D C 0.469 176.704 176.300 -0.108 0.000 1.255 86 D CA 0.251 54.198 54.000 -0.088 0.000 0.894 86 D CB 1.001 41.767 40.800 -0.057 0.000 1.067 86 D HN 0.413 nan 8.370 nan 0.000 0.492 87 L N 3.159 124.263 121.223 -0.197 0.000 2.463 87 L HA 0.075 4.416 4.340 0.001 0.000 0.219 87 L C 1.400 178.194 176.870 -0.127 0.000 1.088 87 L CA 0.191 54.910 54.840 -0.202 0.000 0.849 87 L CB -0.152 41.673 42.059 -0.390 0.000 1.012 87 L HN 0.364 nan 8.230 nan 0.000 0.468 88 N N -0.714 117.896 118.700 -0.149 0.000 2.184 88 N HA 0.112 4.852 4.740 0.001 0.000 0.206 88 N C 1.085 176.597 175.510 0.003 0.000 1.151 88 N CA 0.543 53.589 53.050 -0.006 0.000 0.878 88 N CB 0.778 39.298 38.487 0.054 0.000 1.014 88 N HN 0.097 nan 8.380 nan 0.000 0.512 89 G N 1.323 110.108 108.800 -0.024 0.000 2.136 89 G HA2 -0.297 3.663 3.960 0.001 0.000 0.242 89 G HA3 -0.297 3.663 3.960 0.001 0.000 0.242 89 G C 0.132 175.026 174.900 -0.010 0.000 0.989 89 G CA 0.407 45.501 45.100 -0.011 0.000 0.682 89 G HN 0.632 nan 8.290 nan 0.000 0.522 90 D N -0.076 120.314 120.400 -0.017 0.000 2.325 90 D HA 0.203 4.843 4.640 0.001 0.000 0.225 90 D C 1.101 177.392 176.300 -0.014 0.000 1.096 90 D CA 0.133 54.127 54.000 -0.010 0.000 0.844 90 D CB -0.211 40.586 40.800 -0.006 0.000 0.925 90 D HN 0.496 nan 8.370 nan 0.000 0.513 91 K N -0.850 119.538 120.400 -0.020 0.000 3.230 91 K HA -0.210 4.111 4.320 0.001 0.000 0.285 91 K C -0.579 176.009 176.600 -0.020 0.000 1.196 91 K CA 0.644 56.920 56.287 -0.018 0.000 0.838 91 K CB -1.517 30.976 32.500 -0.011 0.000 1.262 91 K HN 0.467 nan 8.250 nan 0.000 0.492 92 Q N 0.135 119.918 119.800 -0.028 0.000 2.375 92 Q HA 0.379 4.719 4.340 0.001 0.000 0.271 92 Q C -2.574 173.402 176.000 -0.041 0.000 1.074 92 Q CA -2.227 53.560 55.803 -0.027 0.000 0.808 92 Q CB 2.565 31.291 28.738 -0.021 0.000 1.327 92 Q HN -0.082 nan 8.270 nan 0.000 0.441 93 P HA 0.125 nan 4.420 nan 0.000 0.280 93 P C -0.821 176.449 177.300 -0.050 0.000 1.244 93 P CA -0.222 62.852 63.100 -0.042 0.000 0.784 93 P CB 1.038 32.724 31.700 -0.023 0.000 0.913 94 E N 1.050 121.197 120.200 -0.088 0.000 2.318 94 E HA 0.355 4.705 4.350 0.001 0.000 0.265 94 E C -0.484 176.113 176.600 -0.005 0.000 1.069 94 E CA -0.577 55.773 56.400 -0.083 0.000 0.893 94 E CB 0.306 29.865 29.700 -0.236 0.000 1.076 94 E HN 0.298 nan 8.360 nan 0.000 0.414 95 L N 2.864 124.137 121.223 0.083 0.000 2.276 95 L HA 0.426 4.767 4.340 0.001 0.000 0.286 95 L C -1.304 175.682 176.870 0.192 0.000 1.061 95 L CA -0.010 54.914 54.840 0.141 0.000 0.807 95 L CB 0.443 42.614 42.059 0.187 0.000 1.177 95 L HN 0.406 nan 8.230 nan 0.000 0.429 96 I N 5.730 126.370 120.570 0.118 0.000 2.406 96 I HA 0.386 4.556 4.170 0.001 0.000 0.290 96 I C -0.619 175.552 176.117 0.089 0.000 0.999 96 I CA -0.409 60.952 61.300 0.102 0.000 1.124 96 I CB 1.919 39.938 38.000 0.032 0.000 1.289 96 I HN 0.232 nan 8.210 nan 0.000 0.441 97 V N 7.065 127.046 119.914 0.111 0.000 2.328 97 V HA 0.382 4.502 4.120 0.001 0.000 0.278 97 V C -0.055 175.990 176.094 -0.081 0.000 1.021 97 V CA -0.734 61.547 62.300 -0.031 0.000 0.838 97 V CB 1.401 33.162 31.823 -0.103 0.000 0.999 97 V HN 0.412 nan 8.190 nan 0.000 0.447 98 V N 6.092 125.938 119.914 -0.114 0.000 2.407 98 V HA 0.465 4.585 4.120 0.001 0.000 0.278 98 V C 0.011 176.020 176.094 -0.141 0.000 1.037 98 V CA -0.441 61.801 62.300 -0.096 0.000 0.900 98 V CB 1.752 33.537 31.823 -0.063 0.000 0.983 98 V HN 0.591 nan 8.190 nan 0.000 0.459 99 V N 4.343 124.198 119.914 -0.098 0.000 2.495 99 V HA 0.443 4.563 4.120 0.001 0.000 0.298 99 V C -0.128 175.945 176.094 -0.035 0.000 1.031 99 V CA -0.639 61.608 62.300 -0.089 0.000 0.871 99 V CB 1.870 33.667 31.823 -0.043 0.000 0.988 99 V HN 0.963 nan 8.190 nan 0.000 0.432 100 E N 2.804 122.983 120.200 -0.034 0.000 2.133 100 E HA 0.419 4.769 4.350 0.001 0.000 0.274 100 E C -0.215 176.387 176.600 0.004 0.000 0.930 100 E CA -0.278 56.119 56.400 -0.005 0.000 0.770 100 E CB 1.478 31.171 29.700 -0.011 0.000 1.104 100 E HN 0.711 nan 8.360 nan 0.000 0.403 101 S N 3.034 118.747 115.700 0.022 0.000 2.568 101 S HA 0.157 4.627 4.470 0.001 0.000 0.282 101 S C 0.897 175.484 174.600 -0.021 0.000 1.338 101 S CA 0.332 58.538 58.200 0.010 0.000 1.045 101 S CB 1.099 64.311 63.200 0.021 0.000 0.873 101 S HN 0.638 nan 8.310 nan 0.000 0.516 102 A N 4.285 127.093 122.820 -0.020 0.000 2.238 102 A HA 0.365 4.685 4.320 0.001 0.000 0.208 102 A C 1.225 178.777 177.584 -0.053 0.000 1.177 102 A CA 0.417 52.437 52.037 -0.028 0.000 0.804 102 A CB -1.032 17.961 19.000 -0.012 0.000 0.823 102 A HN 1.025 nan 8.150 nan 0.000 0.482 103 G N -0.569 108.184 108.800 -0.079 0.000 2.664 103 G HA2 0.266 4.226 3.960 0.001 0.000 0.242 103 G HA3 0.266 4.226 3.960 0.001 0.000 0.242 103 G C 1.199 176.000 174.900 -0.164 0.000 1.225 103 G CA 0.366 45.393 45.100 -0.121 0.000 0.849 103 G HN 0.701 nan 8.290 nan 0.000 0.581 104 S N -0.068 115.536 115.700 -0.160 0.000 2.419 104 S HA -0.073 4.397 4.470 0.001 0.000 0.233 104 S C 2.297 176.765 174.600 -0.221 0.000 1.016 104 S CA 1.413 59.525 58.200 -0.147 0.000 0.974 104 S CB -0.388 62.751 63.200 -0.103 0.000 0.786 104 S HN 0.941 nan 8.310 nan 0.000 0.492 105 G N 0.423 108.960 108.800 -0.439 0.000 2.534 105 G HA2 0.131 4.092 3.960 0.001 0.000 0.217 105 G HA3 0.131 4.092 3.960 0.001 0.000 0.217 105 G C 0.622 175.253 174.900 -0.448 0.000 1.128 105 G CA 0.378 45.060 45.100 -0.696 0.000 0.784 105 G HN 0.714 nan 8.290 nan 0.000 0.542 106 S N -0.724 114.794 115.700 -0.305 0.000 3.614 106 S HA -0.186 4.284 4.470 0.001 0.000 0.360 106 S C 0.243 174.862 174.600 0.031 0.000 1.023 106 S CA 0.303 58.441 58.200 -0.103 0.000 1.114 106 S CB -2.156 61.021 63.200 -0.039 0.000 0.907 106 S HN 0.618 nan 8.310 nan 0.000 0.470 107 Y N 0.057 120.354 120.300 -0.005 0.000 2.480 107 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 107 Y C 1.192 177.083 175.900 -0.015 0.000 1.220 107 Y CA -0.790 57.304 58.100 -0.009 0.000 1.430 107 Y CB 0.405 38.862 38.460 -0.005 0.000 1.311 107 Y HN 0.237 nan 8.280 nan 0.000 0.575 108 L N 3.158 124.470 121.223 0.148 0.000 2.325 108 L HA 0.431 4.772 4.340 0.001 0.000 0.279 108 L C -0.121 176.753 176.870 0.007 0.000 1.054 108 L CA -0.478 54.391 54.840 0.049 0.000 0.804 108 L CB 1.467 43.535 42.059 0.014 0.000 1.200 108 L HN 0.640 nan 8.230 nan 0.000 0.436 109 S N 1.394 117.086 115.700 -0.013 0.000 2.634 109 S HA 0.968 5.439 4.470 0.001 0.000 0.296 109 S C -0.745 173.803 174.600 -0.086 0.000 1.104 109 S CA -0.740 57.414 58.200 -0.076 0.000 0.920 109 S CB 2.510 65.698 63.200 -0.019 0.000 1.111 109 S HN 0.807 nan 8.310 nan 0.000 0.493 110 A N 0.801 123.525 122.820 -0.160 0.000 2.589 110 A HA 0.710 5.030 4.320 0.001 0.000 0.296 110 A C -1.972 175.578 177.584 -0.057 0.000 1.062 110 A CA -0.808 51.182 52.037 -0.077 0.000 0.686 110 A CB 1.321 20.282 19.000 -0.067 0.000 1.282 110 A HN 0.779 nan 8.150 nan 0.000 0.404 111 D N 0.866 121.305 120.400 0.064 0.000 2.362 111 D HA 0.623 5.264 4.640 0.001 0.000 0.247 111 D C -0.260 175.954 176.300 -0.142 0.000 1.050 111 D CA 0.088 54.083 54.000 -0.008 0.000 0.839 111 D CB 2.211 43.089 40.800 0.130 0.000 1.283 111 D HN 0.795 nan 8.370 nan 0.000 0.477 112 A N 1.955 124.609 122.820 -0.278 0.000 2.340 112 A HA 0.783 5.104 4.320 0.001 0.000 0.331 112 A C -1.227 176.099 177.584 -0.429 0.000 1.140 112 A CA -0.571 51.370 52.037 -0.161 0.000 0.801 112 A CB 0.748 19.800 19.000 0.087 0.000 1.234 112 A HN 0.445 nan 8.150 nan 0.000 0.469 113 F N 0.217 120.242 119.950 0.125 0.000 2.565 113 F HA 0.510 5.037 4.527 0.000 0.000 0.313 113 F C 0.784 176.611 175.800 0.045 0.000 1.091 113 F CA -0.418 57.652 58.000 0.117 0.000 0.915 113 F CB 2.536 41.594 39.000 0.097 0.000 1.208 113 F HN 0.599 nan 8.300 nan 0.000 0.453 114 T N 1.449 116.141 114.554 0.230 0.000 2.889 114 T HA 0.822 5.172 4.350 0.001 0.000 0.291 114 T C -0.779 173.990 174.700 0.115 0.000 0.995 114 T CA -0.650 61.516 62.100 0.110 0.000 1.092 114 T CB 0.857 69.787 68.868 0.102 0.000 0.954 114 T HN 0.532 nan 8.240 nan 0.000 0.506 115 L N 2.797 124.056 121.223 0.060 0.000 2.516 115 L HA 0.659 5.000 4.340 0.001 0.000 0.267 115 L C -1.001 175.879 176.870 0.017 0.000 0.957 115 L CA -1.067 53.796 54.840 0.038 0.000 0.860 115 L CB 1.557 43.636 42.059 0.034 0.000 1.265 115 L HN 0.988 nan 8.230 nan 0.000 0.403 116 N N 1.284 119.989 118.700 0.008 0.000 2.961 116 N HA 0.499 5.239 4.740 0.001 0.000 0.245 116 N C -2.838 172.669 175.510 -0.005 0.000 1.404 116 N CA -1.459 51.593 53.050 0.003 0.000 0.880 116 N CB 1.658 40.148 38.487 0.006 0.000 1.461 116 N HN 0.011 nan 8.380 nan 0.000 0.510 117 P HA -0.039 nan 4.420 nan 0.000 0.223 117 P C 0.701 177.995 177.300 -0.009 0.000 1.151 117 P CA 1.202 64.298 63.100 -0.007 0.000 0.787 117 P CB 0.291 31.991 31.700 -0.000 0.000 0.788 118 Q N -0.516 119.282 119.800 -0.003 0.000 2.049 118 Q HA -0.084 4.257 4.340 0.001 0.000 0.198 118 Q C 1.724 177.722 176.000 -0.003 0.000 0.971 118 Q CA 1.304 57.106 55.803 -0.001 0.000 0.833 118 Q CB -0.401 28.339 28.738 0.004 0.000 0.896 118 Q HN 0.229 nan 8.270 nan 0.000 0.434 119 E N -1.254 118.946 120.200 -0.001 0.000 2.511 119 E HA 0.246 4.597 4.350 0.001 0.000 0.209 119 E C 0.798 177.393 176.600 -0.009 0.000 0.986 119 E CA 0.567 56.968 56.400 0.002 0.000 0.974 119 E CB 1.022 30.732 29.700 0.017 0.000 1.030 119 E HN 0.273 nan 8.360 nan 0.000 0.490 120 G N 1.948 110.736 108.800 -0.021 0.000 2.527 120 G HA2 -0.310 3.650 3.960 0.001 0.000 0.268 120 G HA3 -0.310 3.650 3.960 0.001 0.000 0.268 120 G C -0.512 174.376 174.900 -0.020 0.000 1.175 120 G CA 0.058 45.131 45.100 -0.045 0.000 0.962 120 G HN 0.216 nan 8.290 nan 0.000 0.560 121 L N 1.731 122.937 121.223 -0.028 0.000 2.296 121 L HA 0.813 5.153 4.340 0.001 0.000 0.286 121 L C -0.844 176.073 176.870 0.080 0.000 1.023 121 L CA -0.556 54.293 54.840 0.016 0.000 0.812 121 L CB 1.579 43.609 42.059 -0.047 0.000 1.223 121 L HN 0.644 nan 8.230 nan 0.000 0.421 122 D N 2.500 122.998 120.400 0.164 0.000 2.857 122 D HA 0.295 4.935 4.640 0.001 0.000 0.227 122 D C -0.968 175.504 176.300 0.286 0.000 1.192 122 D CA -0.316 53.795 54.000 0.186 0.000 0.857 122 D CB 2.218 43.095 40.800 0.128 0.000 1.645 122 D HN 0.626 nan 8.370 nan 0.000 0.482 123 S N 0.516 116.351 115.700 0.226 0.000 2.564 123 S HA 0.181 4.651 4.470 0.001 0.000 0.278 123 S C 0.364 175.005 174.600 0.068 0.000 1.333 123 S CA -0.385 57.859 58.200 0.075 0.000 1.048 123 S CB 1.031 64.233 63.200 0.003 0.000 0.900 123 S HN 0.540 nan 8.310 nan 0.000 0.505 124 F N 2.574 122.429 119.950 -0.159 0.000 2.514 124 F HA 0.446 4.974 4.527 0.001 0.000 0.281 124 F C 0.391 176.135 175.800 -0.092 0.000 1.060 124 F CA 0.193 58.139 58.000 -0.090 0.000 1.397 124 F CB 0.362 39.320 39.000 -0.069 0.000 1.129 124 F HN 0.701 nan 8.300 nan 0.000 0.620 125 N N -0.959 117.690 118.700 -0.085 0.000 3.185 125 N HA 0.185 4.925 4.740 0.001 0.000 0.238 125 N C -2.259 173.241 175.510 -0.017 0.000 1.451 125 N CA -0.529 52.447 53.050 -0.124 0.000 0.888 125 N CB 1.070 39.461 38.487 -0.160 0.000 1.413 125 N HN 0.230 nan 8.380 nan 0.000 0.511 126 H N -0.418 118.594 119.070 -0.096 0.000 2.865 126 H HA 0.704 5.261 4.556 0.001 0.000 0.362 126 H C -1.280 174.024 175.328 -0.040 0.000 1.114 126 H CA -0.510 55.500 56.048 -0.063 0.000 1.208 126 H CB 1.053 30.782 29.762 -0.056 0.000 1.727 126 H HN 0.395 nan 8.280 nan 0.000 0.534 127 V N 1.933 121.490 119.914 -0.595 0.000 3.102 127 V HA 0.797 4.917 4.120 0.001 0.000 0.312 127 V C -0.935 174.824 176.094 -0.559 0.000 1.135 127 V CA -0.790 61.257 62.300 -0.422 0.000 1.022 127 V CB 1.901 33.605 31.823 -0.198 0.000 1.056 127 V HN 1.054 nan 8.190 nan 0.000 0.436 128 E N 0.483 120.530 120.200 -0.255 0.000 2.401 128 E HA 0.616 4.967 4.350 0.001 0.000 0.280 128 E C 0.190 176.743 176.600 -0.079 0.000 1.039 128 E CA -0.683 55.638 56.400 -0.131 0.000 0.814 128 E CB 1.317 31.026 29.700 0.015 0.000 1.275 128 E HN 2.217 nan 8.360 nan 0.000 0.448 129 G N 0.671 109.441 108.800 -0.050 0.000 2.147 129 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 129 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 129 G C -0.350 174.354 174.900 -0.326 0.000 1.005 129 G CA 0.270 45.282 45.100 -0.148 0.000 0.713 129 G HN 0.251 nan 8.290 nan 0.000 0.515 130 L N 0.962 122.073 121.223 -0.188 0.000 2.380 130 L HA 0.691 5.032 4.340 0.001 0.000 0.273 130 L C 1.241 178.011 176.870 -0.166 0.000 1.138 130 L CA 0.315 55.050 54.840 -0.174 0.000 0.832 130 L CB 0.774 42.779 42.059 -0.089 0.000 1.124 130 L HN 0.525 nan 8.230 nan 0.000 0.454 131 A N 5.315 128.036 122.820 -0.166 0.000 2.466 131 A HA 0.340 4.660 4.320 0.001 0.000 0.238 131 A C -1.442 176.175 177.584 0.055 0.000 1.074 131 A CA -0.709 51.319 52.037 -0.015 0.000 0.774 131 A CB -0.417 18.571 19.000 -0.020 0.000 1.015 131 A HN 0.743 nan 8.150 nan 0.000 0.498 132 P HA -0.140 nan 4.420 nan 0.000 0.221 132 P C 0.665 177.986 177.300 0.034 0.000 1.145 132 P CA 1.622 64.765 63.100 0.072 0.000 0.795 132 P CB 0.028 31.770 31.700 0.070 0.000 0.775 133 N N -1.603 117.113 118.700 0.025 0.000 2.230 133 N HA 0.002 4.742 4.740 0.001 0.000 0.202 133 N C 0.136 175.646 175.510 -0.000 0.000 1.119 133 N CA 0.091 53.148 53.050 0.011 0.000 0.851 133 N CB -0.352 38.142 38.487 0.012 0.000 0.990 133 N HN 0.131 nan 8.380 nan 0.000 0.497 134 E N 0.654 120.850 120.200 -0.007 0.000 2.373 134 E HA -0.000 4.350 4.350 0.001 0.000 0.263 134 E C -0.866 175.724 176.600 -0.018 0.000 1.073 134 E CA -0.368 56.020 56.400 -0.020 0.000 0.894 134 E CB 0.803 30.480 29.700 -0.038 0.000 1.008 134 E HN 0.116 nan 8.360 nan 0.000 0.420 135 D N 2.685 123.074 120.400 -0.019 0.000 2.383 135 D HA 0.009 4.649 4.640 0.001 0.000 0.245 135 D C 0.719 177.007 176.300 -0.020 0.000 1.263 135 D CA 0.007 53.997 54.000 -0.015 0.000 0.936 135 D CB 0.696 41.489 40.800 -0.012 0.000 1.053 135 D HN 0.119 nan 8.370 nan 0.000 0.507 136 V N 4.985 124.887 119.914 -0.021 0.000 2.407 136 V HA -0.225 3.895 4.120 0.001 0.000 0.248 136 V C 2.342 178.425 176.094 -0.017 0.000 1.055 136 V CA 0.794 63.078 62.300 -0.027 0.000 1.049 136 V CB -0.264 31.542 31.823 -0.029 0.000 0.662 136 V HN 0.617 nan 8.190 nan 0.000 0.455 137 I N -0.146 120.418 120.570 -0.010 0.000 2.179 137 I HA -0.244 3.926 4.170 0.001 0.000 0.242 137 I C 2.539 178.661 176.117 0.008 0.000 1.088 137 I CA 1.710 63.009 61.300 -0.001 0.000 1.357 137 I CB -1.228 36.768 38.000 -0.005 0.000 1.051 137 I HN 0.357 nan 8.210 nan 0.000 0.409 138 Q N 0.847 120.648 119.800 0.001 0.000 2.124 138 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 138 Q C 2.280 178.283 176.000 0.004 0.000 0.977 138 Q CA 2.006 57.812 55.803 0.005 0.000 0.850 138 Q CB -0.344 28.392 28.738 -0.002 0.000 0.901 138 Q HN 0.490 nan 8.270 nan 0.000 0.429 139 A N -0.196 122.619 122.820 -0.008 0.000 1.933 139 A HA -0.141 4.180 4.320 0.001 0.000 0.218 139 A C 1.987 179.566 177.584 -0.008 0.000 1.175 139 A CA 1.265 53.290 52.037 -0.019 0.000 0.628 139 A CB -0.679 18.297 19.000 -0.040 0.000 0.814 139 A HN 0.433 nan 8.150 nan 0.000 0.444 140 L N -0.791 120.442 121.223 0.015 0.000 2.275 140 L HA -0.077 4.264 4.340 0.001 0.000 0.215 140 L C 1.176 178.122 176.870 0.127 0.000 1.119 140 L CA 0.695 55.572 54.840 0.063 0.000 0.790 140 L CB -0.284 41.831 42.059 0.094 0.000 0.919 140 L HN 0.293 nan 8.230 nan 0.000 0.443 141 K N 0.000 120.461 120.400 0.101 0.000 2.780 141 K HA 0.000 4.320 4.320 0.001 0.000 0.191 141 K CA 0.000 56.358 56.287 0.118 0.000 0.838 141 K CB 0.000 32.549 32.500 0.082 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543