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 3hql_1_A DATA FIRST_RESID 28 DATA SEQUENCE KVVKFSYMWT INNFSFCREE MGEVIKSSTF SSXXXDKLKW CLRVNPKGLD DATA SEQUENCE EESKDYLSLY LLLVSCPKSE VRAKFKFSIL NAKGEETKAM ESQRAYRFVQ DATA SEQUENCE GKDWGFKKFI RRGFLLDEAN GLLPDDKLTL FCEVSVV 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.631 176.600 0.051 0.000 0.988 28 K CA 0.000 56.312 56.287 0.042 0.000 0.838 28 K CB 0.000 nan 32.500 nan 0.000 1.064 29 V N 2.132 122.078 119.914 0.054 0.000 2.540 29 V HA 0.802 4.923 4.120 0.002 0.000 0.302 29 V C -1.491 174.654 176.094 0.085 0.000 1.035 29 V CA -0.596 61.743 62.300 0.064 0.000 0.873 29 V CB 1.385 33.237 31.823 0.049 0.000 0.992 29 V HN 0.546 nan 8.190 nan 0.000 0.428 30 V N 6.560 126.545 119.914 0.118 0.000 2.525 30 V HA 0.588 4.709 4.120 0.002 0.000 0.299 30 V C -0.358 175.871 176.094 0.226 0.000 1.034 30 V CA -0.720 61.683 62.300 0.172 0.000 0.863 30 V CB 1.723 33.661 31.823 0.191 0.000 0.999 30 V HN 0.972 nan 8.190 nan 0.000 0.423 31 K N 5.088 125.618 120.400 0.218 0.000 2.378 31 K HA 0.835 5.156 4.320 0.002 0.000 0.252 31 K C -1.416 175.339 176.600 0.259 0.000 0.931 31 K CA -0.498 55.873 56.287 0.139 0.000 0.794 31 K CB 1.902 34.434 32.500 0.053 0.000 1.181 31 K HN 0.615 nan 8.250 nan 0.000 0.425 32 F N -0.454 119.490 119.950 -0.010 0.000 2.745 32 F HA 0.665 5.193 4.527 0.002 0.000 0.316 32 F C -1.113 174.659 175.800 -0.047 0.000 1.155 32 F CA -0.954 57.049 58.000 0.005 0.000 0.937 32 F CB 1.256 40.279 39.000 0.037 0.000 1.361 32 F HN 0.456 nan 8.300 nan 0.000 0.472 33 S N 0.052 115.804 115.700 0.085 0.000 2.638 33 S HA 0.781 5.253 4.470 0.002 0.000 0.274 33 S C -2.208 172.313 174.600 -0.131 0.000 1.157 33 S CA -0.727 57.341 58.200 -0.219 0.000 0.826 33 S CB 2.299 65.314 63.200 -0.309 0.000 1.139 33 S HN 1.351 nan 8.310 nan 0.000 0.474 34 Y N 0.780 120.719 120.300 -0.601 0.000 2.441 34 Y HA 0.605 5.157 4.550 0.003 0.000 0.334 34 Y C -1.224 174.482 175.900 -0.324 0.000 1.061 34 Y CA -0.875 56.870 58.100 -0.591 0.000 1.032 34 Y CB 2.001 39.562 38.460 -1.498 0.000 1.266 34 Y HN 1.001 nan 8.280 nan 0.000 0.441 35 M N 6.401 125.610 119.600 -0.652 0.000 2.149 35 M HA 0.287 4.768 4.480 0.002 0.000 0.342 35 M C -1.977 173.987 176.300 -0.560 0.000 1.068 35 M CA -0.550 54.581 55.300 -0.281 0.000 0.991 35 M CB 0.830 33.431 32.600 0.002 0.000 1.596 35 M HN 0.831 nan 8.290 nan 0.000 0.439 36 W N 5.814 126.892 121.300 -0.370 0.000 2.361 36 W HA 0.466 5.127 4.660 0.002 0.000 0.314 36 W C -1.269 175.215 176.519 -0.058 0.000 1.041 36 W CA -0.572 56.678 57.345 -0.160 0.000 1.241 36 W CB 1.259 30.758 29.460 0.065 0.000 1.279 36 W HN 0.519 nan 8.180 nan 0.000 0.436 37 T N 7.790 122.402 114.554 0.097 0.000 2.749 37 T HA 0.485 4.837 4.350 0.002 0.000 0.287 37 T C -0.038 174.571 174.700 -0.151 0.000 0.970 37 T CA -0.326 61.735 62.100 -0.066 0.000 0.980 37 T CB 0.603 69.471 68.868 0.001 0.000 0.924 37 T HN 0.197 nan 8.240 nan 0.000 0.456 38 I N 4.133 124.530 120.570 -0.289 0.000 2.328 38 I HA 0.269 4.440 4.170 0.002 0.000 0.287 38 I C 0.307 176.422 176.117 -0.002 0.000 1.012 38 I CA -0.746 60.434 61.300 -0.200 0.000 1.195 38 I CB 0.717 38.521 38.000 -0.327 0.000 1.350 38 I HN 0.570 nan 8.210 nan 0.000 0.464 39 N N 5.800 124.530 118.700 0.051 0.000 2.503 39 N HA 0.191 4.932 4.740 0.002 0.000 0.267 39 N C 0.016 175.600 175.510 0.124 0.000 1.214 39 N CA -0.445 52.651 53.050 0.076 0.000 0.959 39 N CB 0.286 38.809 38.487 0.059 0.000 1.142 39 N HN 0.508 nan 8.380 nan 0.000 0.455 40 N N 0.593 119.382 118.700 0.148 0.000 2.727 40 N HA -0.243 4.498 4.740 0.002 0.000 0.249 40 N C -0.028 175.638 175.510 0.259 0.000 1.048 40 N CA 0.328 53.518 53.050 0.235 0.000 0.714 40 N CB -1.118 37.456 38.487 0.145 0.000 0.959 40 N HN 0.505 nan 8.380 nan 0.000 0.544 41 F N 2.146 122.137 119.950 0.068 0.000 2.161 41 F HA -0.219 4.309 4.527 0.002 0.000 0.300 41 F C 2.565 178.370 175.800 0.008 0.000 1.089 41 F CA 1.967 59.976 58.000 0.015 0.000 1.282 41 F CB -0.218 38.759 39.000 -0.039 0.000 1.010 41 F HN 0.335 nan 8.300 nan 0.000 0.485 42 S N -0.773 114.924 115.700 -0.005 0.000 2.442 42 S HA -0.216 4.255 4.470 0.002 0.000 0.236 42 S C 1.783 176.153 174.600 -0.383 0.000 1.007 42 S CA 1.049 59.115 58.200 -0.224 0.000 0.965 42 S CB -1.297 61.738 63.200 -0.276 0.000 0.773 42 S HN 0.328 nan 8.310 nan 0.000 0.504 43 F N 1.484 121.355 119.950 -0.131 0.000 2.743 43 F HA 0.335 4.864 4.527 0.002 0.000 0.297 43 F C 1.334 177.046 175.800 -0.146 0.000 1.131 43 F CA -1.127 56.808 58.000 -0.108 0.000 1.426 43 F CB -0.548 38.415 39.000 -0.061 0.000 1.116 43 F HN 0.142 nan 8.300 nan 0.000 0.583 44 C N 1.573 120.797 119.300 -0.127 0.000 2.437 44 C HA -0.077 4.384 4.460 0.002 0.000 0.399 44 C C 1.854 176.776 174.990 -0.114 0.000 1.478 44 C CA 0.139 59.051 59.018 -0.178 0.000 1.538 44 C CB -0.787 26.695 27.740 -0.431 0.000 2.506 44 C HN 0.457 nan 8.230 nan 0.000 0.603 45 R N 0.905 121.378 120.500 -0.045 0.000 2.393 45 R HA 0.066 4.407 4.340 0.002 0.000 0.244 45 R C 0.121 176.409 176.300 -0.020 0.000 0.920 45 R CA -0.158 55.927 56.100 -0.025 0.000 1.076 45 R CB 0.093 30.396 30.300 0.005 0.000 1.119 45 R HN 0.693 nan 8.270 nan 0.000 0.524 46 E N 2.099 122.284 120.200 -0.026 0.000 2.480 46 E HA -0.062 4.289 4.350 0.002 0.000 0.258 46 E C 0.094 176.697 176.600 0.005 0.000 0.984 46 E CA 0.690 57.091 56.400 0.002 0.000 0.930 46 E CB 0.359 30.069 29.700 0.017 0.000 0.936 46 E HN 0.004 nan 8.360 nan 0.000 0.466 47 E N 1.622 121.833 120.200 0.017 0.000 2.330 47 E HA 0.147 4.498 4.350 0.002 0.000 0.256 47 E C 0.310 176.934 176.600 0.039 0.000 1.146 47 E CA -0.872 55.541 56.400 0.022 0.000 0.945 47 E CB 0.537 30.248 29.700 0.019 0.000 1.182 47 E HN 0.535 nan 8.360 nan 0.000 0.480 48 M N 0.504 120.130 119.600 0.044 0.000 2.286 48 M HA -0.014 4.467 4.480 0.002 0.000 0.365 48 M C 0.817 177.152 176.300 0.057 0.000 1.443 48 M CA 1.888 57.224 55.300 0.060 0.000 0.951 48 M CB -0.355 32.280 32.600 0.058 0.000 1.961 48 M HN 0.763 nan 8.290 nan 0.000 0.468 49 G N 3.315 112.157 108.800 0.071 0.000 2.241 49 G HA2 -0.220 3.741 3.960 0.002 0.000 0.244 49 G HA3 -0.220 3.741 3.960 0.002 0.000 0.244 49 G C -0.156 174.777 174.900 0.055 0.000 0.998 49 G CA 0.261 45.396 45.100 0.059 0.000 0.621 49 G HN 0.713 nan 8.290 nan 0.000 0.519 50 E N -0.036 120.199 120.200 0.058 0.000 2.343 50 E HA 0.552 4.903 4.350 0.002 0.000 0.269 50 E C -0.480 176.169 176.600 0.082 0.000 1.047 50 E CA -0.254 56.180 56.400 0.057 0.000 0.874 50 E CB 2.642 32.369 29.700 0.046 0.000 1.033 50 E HN 0.273 nan 8.360 nan 0.000 0.409 51 V N 4.035 123.999 119.914 0.084 0.000 2.769 51 V HA 0.479 4.600 4.120 0.002 0.000 0.312 51 V C -1.051 175.127 176.094 0.140 0.000 1.061 51 V CA -0.624 61.747 62.300 0.119 0.000 0.931 51 V CB 1.540 33.420 31.823 0.094 0.000 1.010 51 V HN 0.506 nan 8.190 nan 0.000 0.433 52 I N 6.426 127.123 120.570 0.212 0.000 2.406 52 I HA 0.489 4.660 4.170 0.002 0.000 0.290 52 I C -0.174 176.154 176.117 0.352 0.000 0.999 52 I CA -0.646 60.819 61.300 0.275 0.000 1.124 52 I CB 1.742 39.938 38.000 0.326 0.000 1.289 52 I HN 0.653 nan 8.210 nan 0.000 0.441 53 K N 4.338 124.873 120.400 0.225 0.000 2.118 53 K HA 0.658 4.979 4.320 0.002 0.000 0.254 53 K C -0.141 176.432 176.600 -0.046 0.000 0.961 53 K CA -0.654 55.671 56.287 0.062 0.000 0.876 53 K CB 1.783 34.275 32.500 -0.014 0.000 1.077 53 K HN 0.615 nan 8.250 nan 0.000 0.440 54 S N 1.300 116.643 115.700 -0.596 0.000 2.681 54 S HA 0.240 4.712 4.470 0.002 0.000 0.270 54 S C 0.001 174.394 174.600 -0.345 0.000 1.209 54 S CA -0.817 56.881 58.200 -0.837 0.000 0.988 54 S CB 1.038 63.228 63.200 -1.684 0.000 1.006 54 S HN 0.611 nan 8.310 nan 0.000 0.558 55 S N 1.417 116.989 115.700 -0.213 0.000 2.576 55 S HA 0.331 4.802 4.470 0.002 0.000 0.272 55 S C 0.689 175.177 174.600 -0.187 0.000 1.352 55 S CA -0.192 57.943 58.200 -0.108 0.000 1.021 55 S CB 0.090 63.305 63.200 0.025 0.000 0.887 55 S HN 0.981 nan 8.310 nan 0.000 0.542 56 T N 0.416 114.891 114.554 -0.133 0.000 2.899 56 T HA 0.611 4.962 4.350 0.002 0.000 0.295 56 T C -0.365 174.281 174.700 -0.089 0.000 1.033 56 T CA -0.605 61.391 62.100 -0.174 0.000 1.084 56 T CB -0.042 68.724 68.868 -0.170 0.000 0.979 56 T HN 0.521 nan 8.240 nan 0.000 0.532 57 F N -0.941 118.873 119.950 -0.227 0.000 2.685 57 F HA 0.846 5.375 4.527 0.003 0.000 0.315 57 F C -0.389 175.426 175.800 0.026 0.000 1.126 57 F CA -0.985 56.926 58.000 -0.148 0.000 0.950 57 F CB 1.333 40.134 39.000 -0.332 0.000 1.360 57 F HN 0.934 nan 8.300 nan 0.000 0.469 58 S N -0.110 115.698 115.700 0.180 0.000 2.776 58 S HA 0.753 5.225 4.470 0.002 0.000 0.292 58 S C -0.762 173.682 174.600 -0.261 0.000 1.187 58 S CA -0.247 57.921 58.200 -0.054 0.000 0.834 58 S CB 0.788 63.937 63.200 -0.086 0.000 1.199 58 S HN 1.362 nan 8.310 nan 0.000 0.514 64 K N -1.627 118.724 120.400 -0.081 0.000 9.996 64 K HA 0.076 4.398 4.320 0.002 0.000 0.474 64 K C 0.343 176.862 176.600 -0.135 0.000 0.771 64 K CA 1.450 57.685 56.287 -0.088 0.000 1.797 64 K CB -2.251 nan 32.500 nan 0.000 0.688 64 K HN 1.366 nan 8.250 nan 0.000 1.063 65 L N 2.527 123.658 121.223 -0.154 0.000 2.334 65 L HA 0.597 4.938 4.340 0.002 0.000 0.277 65 L C 0.392 177.065 176.870 -0.328 0.000 1.075 65 L CA -0.265 54.408 54.840 -0.277 0.000 0.804 65 L CB 1.814 43.732 42.059 -0.235 0.000 1.174 65 L HN 0.536 nan 8.230 nan 0.000 0.438 66 K N 2.564 122.667 120.400 -0.496 0.000 2.397 66 K HA 0.503 4.824 4.320 0.002 0.000 0.253 66 K C -1.602 174.589 176.600 -0.681 0.000 0.932 66 K CA -0.596 55.431 56.287 -0.433 0.000 0.795 66 K CB 2.143 34.468 32.500 -0.292 0.000 1.159 66 K HN 0.377 nan 8.250 nan 0.000 0.424 67 W N 1.672 122.587 121.300 -0.642 0.000 2.799 67 W HA 0.562 5.224 4.660 0.002 0.000 0.349 67 W C -0.054 175.917 176.519 -0.913 0.000 1.100 67 W CA -0.444 56.417 57.345 -0.807 0.000 1.174 67 W CB 1.320 30.098 29.460 -1.136 0.000 1.427 67 W HN 0.708 nan 8.180 nan 0.000 0.547 68 C N 0.050 119.166 119.300 -0.307 0.000 3.291 68 C HA 0.858 5.320 4.460 0.002 0.000 0.316 68 C C -0.997 173.977 174.990 -0.028 0.000 1.391 68 C CA -1.211 57.690 59.018 -0.195 0.000 1.394 68 C CB 0.416 28.028 27.740 -0.213 0.000 1.744 68 C HN 0.679 nan 8.230 nan 0.000 0.461 69 L N 1.969 123.115 121.223 -0.129 0.000 2.352 69 L HA 0.754 5.096 4.340 0.002 0.000 0.269 69 L C 0.182 176.936 176.870 -0.193 0.000 1.034 69 L CA -0.543 54.199 54.840 -0.162 0.000 0.806 69 L CB 1.208 43.144 42.059 -0.205 0.000 1.244 69 L HN 0.907 nan 8.230 nan 0.000 0.447 70 R N 1.578 122.113 120.500 0.059 0.000 2.564 70 R HA 0.669 5.011 4.340 0.002 0.000 0.284 70 R C -2.354 174.146 176.300 0.333 0.000 1.031 70 R CA -0.413 55.802 56.100 0.191 0.000 0.904 70 R CB 2.399 32.775 30.300 0.126 0.000 1.199 70 R HN 0.466 nan 8.270 nan 0.000 0.443 71 V N 3.996 124.159 119.914 0.416 0.000 2.735 71 V HA 0.491 4.612 4.120 0.002 0.000 0.310 71 V C -1.090 175.171 176.094 0.279 0.000 1.061 71 V CA -0.869 61.625 62.300 0.323 0.000 0.913 71 V CB 2.290 34.269 31.823 0.259 0.000 1.005 71 V HN 0.857 nan 8.190 nan 0.000 0.428 72 N N 6.979 125.837 118.700 0.264 0.000 2.546 72 N HA 0.311 5.052 4.740 0.002 0.000 0.238 72 N C -2.222 173.419 175.510 0.219 0.000 0.984 72 N CA -1.189 51.993 53.050 0.220 0.000 0.935 72 N CB 2.112 40.732 38.487 0.222 0.000 1.122 72 N HN 0.480 nan 8.380 nan 0.000 0.510 73 P HA -0.096 nan 4.420 nan 0.000 0.219 73 P C 0.340 177.731 177.300 0.153 0.000 1.146 73 P CA 1.404 64.620 63.100 0.192 0.000 0.808 73 P CB 0.380 32.089 31.700 0.015 0.000 0.779 74 K N -0.730 119.742 120.400 0.120 0.000 2.726 74 K HA 0.408 4.729 4.320 0.002 0.000 0.209 74 K C 0.325 177.008 176.600 0.138 0.000 1.082 74 K CA -0.079 56.272 56.287 0.107 0.000 1.081 74 K CB 0.386 32.921 32.500 0.059 0.000 0.830 74 K HN 0.097 nan 8.250 nan 0.000 0.470 75 G N 0.871 109.782 108.800 0.186 0.000 2.814 75 G HA2 -0.262 3.699 3.960 0.002 0.000 0.677 75 G HA3 -0.262 3.699 3.960 0.002 0.000 0.677 75 G C 0.034 175.041 174.900 0.178 0.000 1.429 75 G CA -0.572 44.654 45.100 0.210 0.000 0.868 75 G HN 0.192 nan 8.290 nan 0.000 0.553 76 L N 0.623 121.962 121.223 0.192 0.000 2.209 76 L HA 0.344 4.686 4.340 0.002 0.000 0.207 76 L C 1.164 178.097 176.870 0.105 0.000 1.094 76 L CA 2.785 57.718 54.840 0.155 0.000 0.790 76 L CB -0.358 41.815 42.059 0.189 0.000 0.932 76 L HN 1.089 nan 8.230 nan 0.000 0.447 77 D N -4.300 116.166 120.400 0.110 0.000 2.768 77 D HA 0.096 4.738 4.640 0.002 0.000 0.327 77 D C 0.604 176.958 176.300 0.090 0.000 1.302 77 D CA -0.390 53.660 54.000 0.083 0.000 0.897 77 D CB 0.299 41.140 40.800 0.068 0.000 1.420 77 D HN -0.196 nan 8.370 nan 0.000 0.494 78 E N -0.018 120.225 120.200 0.072 0.000 2.085 78 E HA -0.254 4.098 4.350 0.002 0.000 0.194 78 E C 1.511 178.165 176.600 0.090 0.000 0.994 78 E CA 1.998 58.441 56.400 0.072 0.000 0.801 78 E CB -0.027 29.706 29.700 0.055 0.000 0.743 78 E HN 0.572 nan 8.360 nan 0.000 0.453 79 E N -0.477 119.776 120.200 0.088 0.000 2.204 79 E HA -0.137 4.214 4.350 0.002 0.000 0.195 79 E C 0.845 177.530 176.600 0.142 0.000 0.990 79 E CA 1.386 57.845 56.400 0.098 0.000 0.821 79 E CB -0.031 29.713 29.700 0.074 0.000 0.750 79 E HN 0.314 nan 8.360 nan 0.000 0.477 80 S N -1.651 114.146 115.700 0.162 0.000 2.602 80 S HA 0.272 4.743 4.470 0.002 0.000 0.240 80 S C 1.494 176.271 174.600 0.294 0.000 0.992 80 S CA 0.182 58.530 58.200 0.246 0.000 0.971 80 S CB 0.869 64.178 63.200 0.182 0.000 0.855 80 S HN 0.269 nan 8.310 nan 0.000 0.481 81 K N 1.673 122.196 120.400 0.205 0.000 2.211 81 K HA -0.072 4.249 4.320 0.002 0.000 0.204 81 K C 1.257 177.934 176.600 0.127 0.000 1.047 81 K CA 1.684 58.059 56.287 0.146 0.000 0.935 81 K CB -0.989 31.570 32.500 0.098 0.000 0.728 81 K HN 0.528 nan 8.250 nan 0.000 0.452 82 D N -1.513 118.969 120.400 0.136 0.000 2.328 82 D HA 0.162 4.804 4.640 0.002 0.000 0.221 82 D C -0.718 175.430 176.300 -0.252 0.000 1.072 82 D CA 0.221 54.183 54.000 -0.063 0.000 0.850 82 D CB -0.012 40.696 40.800 -0.153 0.000 0.922 82 D HN 0.601 nan 8.370 nan 0.000 0.516 83 Y N -0.522 119.842 120.300 0.108 0.000 2.576 83 Y HA 0.370 4.922 4.550 0.003 0.000 0.346 83 Y C -0.137 175.865 175.900 0.171 0.000 1.018 83 Y CA -1.249 56.931 58.100 0.134 0.000 1.050 83 Y CB 1.311 39.853 38.460 0.136 0.000 1.280 83 Y HN -0.318 nan 8.280 nan 0.000 0.474 84 L N 1.768 123.218 121.223 0.378 0.000 2.331 84 L HA 0.337 4.678 4.340 0.002 0.000 0.278 84 L C -0.108 176.988 176.870 0.378 0.000 1.106 84 L CA 0.473 55.529 54.840 0.360 0.000 0.824 84 L CB 0.784 43.065 42.059 0.369 0.000 1.142 84 L HN 0.550 nan 8.230 nan 0.000 0.443 85 S N 4.122 120.003 115.700 0.302 0.000 2.462 85 S HA 0.716 5.188 4.470 0.002 0.000 0.294 85 S C -0.812 173.860 174.600 0.119 0.000 1.144 85 S CA -0.489 57.847 58.200 0.225 0.000 1.088 85 S CB 1.454 64.847 63.200 0.322 0.000 1.009 85 S HN 0.378 nan 8.310 nan 0.000 0.484 86 L N 3.899 125.037 121.223 -0.142 0.000 2.409 86 L HA 0.643 4.984 4.340 0.002 0.000 0.272 86 L C -2.008 174.616 176.870 -0.409 0.000 0.980 86 L CA -0.420 54.285 54.840 -0.226 0.000 0.826 86 L CB 0.876 42.642 42.059 -0.489 0.000 1.268 86 L HN 0.675 nan 8.230 nan 0.000 0.407 87 Y N 4.144 124.428 120.300 -0.026 0.000 2.545 87 Y HA 0.660 5.211 4.550 0.003 0.000 0.348 87 Y C -0.821 175.069 175.900 -0.017 0.000 1.002 87 Y CA -0.980 57.142 58.100 0.036 0.000 1.039 87 Y CB 2.097 40.569 38.460 0.020 0.000 1.271 87 Y HN 0.525 nan 8.280 nan 0.000 0.467 88 L N 3.621 125.003 121.223 0.264 0.000 2.282 88 L HA 0.652 4.993 4.340 0.002 0.000 0.288 88 L C -1.527 175.542 176.870 0.331 0.000 1.033 88 L CA -0.686 54.291 54.840 0.229 0.000 0.807 88 L CB 1.018 43.158 42.059 0.135 0.000 1.209 88 L HN 0.605 nan 8.230 nan 0.000 0.423 89 L N 5.545 126.908 121.223 0.233 0.000 2.341 89 L HA 0.555 4.896 4.340 0.002 0.000 0.278 89 L C -1.289 175.625 176.870 0.073 0.000 1.005 89 L CA -0.528 54.416 54.840 0.172 0.000 0.818 89 L CB 1.678 43.755 42.059 0.031 0.000 1.259 89 L HN 0.674 nan 8.230 nan 0.000 0.418 90 L N 6.008 127.223 121.223 -0.013 0.000 2.283 90 L HA 0.334 4.675 4.340 0.002 0.000 0.287 90 L C 0.355 177.017 176.870 -0.346 0.000 1.073 90 L CA 0.392 54.931 54.840 -0.500 0.000 0.822 90 L CB 1.192 42.918 42.059 -0.555 0.000 1.186 90 L HN 0.658 nan 8.230 nan 0.000 0.436 91 V N 2.717 122.389 119.914 -0.404 0.000 2.379 91 V HA 0.145 4.266 4.120 0.002 0.000 0.243 91 V C 0.808 176.742 176.094 -0.265 0.000 1.035 91 V CA 0.994 63.128 62.300 -0.276 0.000 1.035 91 V CB -0.063 31.608 31.823 -0.253 0.000 0.673 91 V HN 0.817 nan 8.190 nan 0.000 0.457 92 S N -1.424 114.070 115.700 -0.344 0.000 2.547 92 S HA 0.609 5.081 4.470 0.002 0.000 0.281 92 S C -1.197 173.215 174.600 -0.314 0.000 1.118 92 S CA -0.483 57.555 58.200 -0.269 0.000 0.947 92 S CB 2.127 65.194 63.200 -0.222 0.000 1.053 92 S HN 0.382 nan 8.310 nan 0.000 0.482 93 C N 3.256 122.422 119.300 -0.223 0.000 2.832 93 C HA 0.731 5.192 4.460 0.002 0.000 0.383 93 C C -0.924 173.993 174.990 -0.121 0.000 1.046 93 C CA -0.432 58.464 59.018 -0.203 0.000 1.242 93 C CB 0.692 28.308 27.740 -0.206 0.000 1.693 93 C HN 0.793 nan 8.230 nan 0.000 0.497 94 P HA 0.176 nan 4.420 nan 0.000 0.218 94 P C 0.556 177.830 177.300 -0.043 0.000 1.152 94 P CA 2.369 65.431 63.100 -0.064 0.000 0.826 94 P CB 0.107 nan 31.700 nan 0.000 0.790 95 K N -1.537 118.842 120.400 -0.034 0.000 2.117 95 K HA 0.678 5.000 4.320 0.002 0.000 0.240 95 K C 1.921 178.516 176.600 -0.008 0.000 1.031 95 K CA 0.616 56.896 56.287 -0.012 0.000 0.909 95 K CB -0.935 nan 32.500 nan 0.000 1.097 95 K HN 0.300 nan 8.250 nan 0.000 0.492 96 S N -0.514 115.189 115.700 0.006 0.000 2.382 96 S HA 0.318 4.790 4.470 0.002 0.000 0.228 96 S C 0.993 175.612 174.600 0.031 0.000 1.027 96 S CA 2.375 60.583 58.200 0.013 0.000 0.991 96 S CB -0.274 62.936 63.200 0.018 0.000 0.823 96 S HN 1.525 nan 8.310 nan 0.000 0.469 97 E N -1.197 119.033 120.200 0.049 0.000 2.423 97 E HA 0.725 5.076 4.350 0.002 0.000 0.280 97 E C -1.332 175.335 176.600 0.113 0.000 1.030 97 E CA -0.140 56.315 56.400 0.092 0.000 0.812 97 E CB 1.185 30.945 29.700 0.101 0.000 1.313 97 E HN 0.759 nan 8.360 nan 0.000 0.456 98 V N 1.302 121.328 119.914 0.187 0.000 2.841 98 V HA 0.758 4.879 4.120 0.002 0.000 0.310 98 V C -1.155 175.144 176.094 0.342 0.000 1.090 98 V CA -0.653 61.782 62.300 0.225 0.000 0.930 98 V CB 1.939 33.885 31.823 0.204 0.000 1.014 98 V HN 0.791 nan 8.190 nan 0.000 0.425 99 R N 3.604 124.273 120.500 0.282 0.000 2.343 99 R HA 0.830 5.171 4.340 0.002 0.000 0.320 99 R C -0.728 175.758 176.300 0.309 0.000 0.956 99 R CA -0.332 55.944 56.100 0.293 0.000 0.836 99 R CB 1.854 32.242 30.300 0.146 0.000 1.151 99 R HN 0.797 nan 8.270 nan 0.000 0.450 100 A N 3.299 126.381 122.820 0.437 0.000 2.422 100 A HA 0.478 4.800 4.320 0.002 0.000 0.302 100 A C -0.891 176.918 177.584 0.375 0.000 1.041 100 A CA -0.905 51.333 52.037 0.335 0.000 0.708 100 A CB 1.414 20.545 19.000 0.220 0.000 1.257 100 A HN 0.591 nan 8.150 nan 0.000 0.414 101 K N 0.695 121.194 120.400 0.166 0.000 2.098 101 K HA 0.718 5.039 4.320 0.002 0.000 0.258 101 K C -1.072 175.563 176.600 0.058 0.000 0.973 101 K CA -0.159 56.155 56.287 0.045 0.000 0.898 101 K CB 1.243 33.707 32.500 -0.059 0.000 1.057 101 K HN 0.649 nan 8.250 nan 0.000 0.447 102 F N -1.135 118.766 119.950 -0.083 0.000 2.645 102 F HA 0.607 5.135 4.527 0.001 0.000 0.310 102 F C -1.078 174.585 175.800 -0.228 0.000 1.102 102 F CA -1.232 56.650 58.000 -0.195 0.000 0.952 102 F CB 1.545 40.423 39.000 -0.203 0.000 1.326 102 F HN 0.251 nan 8.300 nan 0.000 0.456 103 K N 1.789 122.147 120.400 -0.069 0.000 2.513 103 K HA 0.621 4.942 4.320 0.002 0.000 0.251 103 K C -2.425 174.234 176.600 0.098 0.000 0.939 103 K CA -0.536 55.709 56.287 -0.069 0.000 0.793 103 K CB 1.691 34.180 32.500 -0.017 0.000 1.241 103 K HN 0.591 nan 8.250 nan 0.000 0.431 104 F N 1.216 121.333 119.950 0.279 0.000 2.508 104 F HA 0.533 5.061 4.527 0.002 0.000 0.325 104 F C 0.362 176.351 175.800 0.315 0.000 1.090 104 F CA -0.740 57.382 58.000 0.202 0.000 0.945 104 F CB 2.052 41.063 39.000 0.018 0.000 1.156 104 F HN 0.602 nan 8.300 nan 0.000 0.463 105 S N 1.435 117.448 115.700 0.522 0.000 2.671 105 S HA 0.846 5.317 4.470 0.002 0.000 0.277 105 S C -1.187 173.654 174.600 0.401 0.000 1.165 105 S CA -0.904 57.571 58.200 0.458 0.000 0.822 105 S CB 1.817 65.206 63.200 0.315 0.000 1.150 105 S HN 0.425 nan 8.310 nan 0.000 0.479 106 I N 1.359 122.097 120.570 0.281 0.000 2.404 106 I HA 0.376 4.548 4.170 0.002 0.000 0.293 106 I C -0.741 175.435 176.117 0.099 0.000 0.992 106 I CA -0.904 60.504 61.300 0.181 0.000 1.149 106 I CB 1.499 39.583 38.000 0.141 0.000 1.315 106 I HN 0.473 nan 8.210 nan 0.000 0.446 107 L N 5.906 127.161 121.223 0.053 0.000 2.312 107 L HA 0.324 4.665 4.340 0.002 0.000 0.281 107 L C 0.187 177.046 176.870 -0.018 0.000 1.070 107 L CA -0.705 54.132 54.840 -0.005 0.000 0.805 107 L CB 0.766 42.797 42.059 -0.047 0.000 1.174 107 L HN 0.681 nan 8.230 nan 0.000 0.434 108 N N 2.313 120.999 118.700 -0.023 0.000 2.431 108 N HA 0.191 4.932 4.740 0.002 0.000 0.289 108 N C 0.742 176.230 175.510 -0.036 0.000 1.277 108 N CA -0.112 52.923 53.050 -0.026 0.000 0.972 108 N CB 0.477 38.955 38.487 -0.016 0.000 1.143 108 N HN 0.568 nan 8.380 nan 0.000 0.578 109 A N -1.571 121.229 122.820 -0.034 0.000 2.125 109 A HA -0.001 4.320 4.320 0.002 0.000 0.219 109 A C 2.005 179.568 177.584 -0.035 0.000 1.156 109 A CA 2.126 54.143 52.037 -0.033 0.000 0.671 109 A CB -1.309 17.674 19.000 -0.029 0.000 0.794 109 A HN 0.884 nan 8.150 nan 0.000 0.459 110 K N -1.381 118.997 120.400 -0.036 0.000 2.374 110 K HA 0.418 4.739 4.320 0.002 0.000 0.196 110 K C 1.518 178.085 176.600 -0.054 0.000 1.023 110 K CA 1.093 57.356 56.287 -0.039 0.000 1.103 110 K CB -1.069 31.412 32.500 -0.033 0.000 0.848 110 K HN 1.806 nan 8.250 nan 0.000 0.528 111 G N -1.354 107.407 108.800 -0.065 0.000 2.159 111 G HA2 -0.059 3.902 3.960 0.002 0.000 0.256 111 G HA3 -0.059 3.902 3.960 0.002 0.000 0.256 111 G C 0.318 175.150 174.900 -0.114 0.000 0.977 111 G CA 1.000 46.041 45.100 -0.098 0.000 0.652 111 G HN 1.331 nan 8.290 nan 0.000 0.531 112 E N 0.738 120.893 120.200 -0.076 0.000 2.354 112 E HA 0.585 4.937 4.350 0.002 0.000 0.269 112 E C 0.219 176.788 176.600 -0.051 0.000 1.036 112 E CA 0.117 56.478 56.400 -0.065 0.000 0.876 112 E CB 0.335 30.012 29.700 -0.038 0.000 1.009 112 E HN 0.665 nan 8.360 nan 0.000 0.416 113 E N 0.657 120.831 120.200 -0.044 0.000 2.338 113 E HA 0.425 4.776 4.350 0.002 0.000 0.272 113 E C -0.168 176.446 176.600 0.023 0.000 1.029 113 E CA -0.037 56.367 56.400 0.008 0.000 0.872 113 E CB 1.386 31.111 29.700 0.042 0.000 1.015 113 E HN 0.515 nan 8.360 nan 0.000 0.417 114 T N 1.674 116.254 114.554 0.044 0.000 2.883 114 T HA 0.188 4.539 4.350 0.002 0.000 0.296 114 T C -1.173 173.541 174.700 0.022 0.000 1.117 114 T CA -0.725 61.391 62.100 0.026 0.000 1.006 114 T CB 0.628 69.514 68.868 0.031 0.000 1.191 114 T HN 0.417 nan 8.240 nan 0.000 0.508 115 K N -0.108 120.267 120.400 -0.041 0.000 3.096 115 K HA -0.124 4.198 4.320 0.002 0.000 0.266 115 K C -0.011 176.517 176.600 -0.120 0.000 1.043 115 K CA 0.843 57.049 56.287 -0.134 0.000 0.758 115 K CB -2.443 29.951 32.500 -0.178 0.000 1.260 115 K HN 0.877 nan 8.250 nan 0.000 0.481 116 A N 0.673 123.472 122.820 -0.034 0.000 2.340 116 A HA 0.662 4.984 4.320 0.002 0.000 0.268 116 A C 0.462 178.010 177.584 -0.060 0.000 1.100 116 A CA -0.182 51.885 52.037 0.050 0.000 0.803 116 A CB 0.484 19.522 19.000 0.064 0.000 1.043 116 A HN 0.319 nan 8.150 nan 0.000 0.488 117 M N 1.284 120.864 119.600 -0.033 0.000 2.464 117 M HA 0.606 5.088 4.480 0.002 0.000 0.308 117 M C -0.068 176.080 176.300 -0.253 0.000 1.127 117 M CA -0.172 54.913 55.300 -0.360 0.000 0.913 117 M CB 2.156 34.154 32.600 -1.003 0.000 1.689 117 M HN 0.903 nan 8.290 nan 0.000 0.445 118 E N 1.115 121.217 120.200 -0.162 0.000 2.317 118 E HA 0.647 4.998 4.350 0.002 0.000 0.270 118 E C -0.466 176.103 176.600 -0.051 0.000 0.885 118 E CA -0.994 55.352 56.400 -0.089 0.000 0.760 118 E CB 1.803 31.442 29.700 -0.103 0.000 1.227 118 E HN 0.757 nan 8.360 nan 0.000 0.434 119 S N 0.997 116.455 115.700 -0.403 0.000 2.564 119 S HA 0.126 4.597 4.470 0.002 0.000 0.278 119 S C 0.383 174.875 174.600 -0.180 0.000 1.333 119 S CA -0.417 57.497 58.200 -0.477 0.000 1.048 119 S CB 1.219 63.733 63.200 -1.144 0.000 0.900 119 S HN 0.538 nan 8.310 nan 0.000 0.505 120 Q N 1.310 121.088 119.800 -0.038 0.000 2.424 120 Q HA 0.132 4.474 4.340 0.002 0.000 0.204 120 Q C 0.675 176.631 176.000 -0.074 0.000 0.933 120 Q CA 0.668 56.446 55.803 -0.043 0.000 0.929 120 Q CB -0.127 28.604 28.738 -0.011 0.000 1.037 120 Q HN 0.922 nan 8.270 nan 0.000 0.511 121 R N -2.333 118.112 120.500 -0.092 0.000 2.781 121 R HA 0.745 5.086 4.340 0.002 0.000 0.268 121 R C -1.166 175.032 176.300 -0.170 0.000 1.047 121 R CA -0.661 55.340 56.100 -0.166 0.000 0.925 121 R CB 0.537 30.676 30.300 -0.268 0.000 1.246 121 R HN -0.122 nan 8.270 nan 0.000 0.456 122 A N 0.748 123.464 122.820 -0.173 0.000 2.388 122 A HA 0.462 4.784 4.320 0.002 0.000 0.257 122 A C -1.193 176.210 177.584 -0.300 0.000 1.095 122 A CA -0.141 51.850 52.037 -0.077 0.000 0.791 122 A CB -0.054 18.938 19.000 -0.013 0.000 1.029 122 A HN 0.512 nan 8.150 nan 0.000 0.489 123 Y N 0.205 120.435 120.300 -0.116 0.000 2.446 123 Y HA 0.487 5.038 4.550 0.002 0.000 0.338 123 Y C 0.818 176.623 175.900 -0.159 0.000 1.055 123 Y CA -0.487 57.348 58.100 -0.442 0.000 1.101 123 Y CB 1.508 39.307 38.460 -1.100 0.000 1.221 123 Y HN 0.727 nan 8.280 nan 0.000 0.460 124 R N 3.149 123.613 120.500 -0.060 0.000 2.210 124 R HA 0.323 4.665 4.340 0.002 0.000 0.338 124 R C -1.795 174.700 176.300 0.324 0.000 1.062 124 R CA -0.194 56.018 56.100 0.187 0.000 0.902 124 R CB -0.069 30.315 30.300 0.140 0.000 1.050 124 R HN 0.509 nan 8.270 nan 0.000 0.461 125 F N 4.198 124.374 119.950 0.376 0.000 2.399 125 F HA 0.329 4.859 4.527 0.004 0.000 0.334 125 F C 0.501 176.386 175.800 0.141 0.000 1.097 125 F CA -0.535 57.657 58.000 0.321 0.000 1.076 125 F CB 1.694 40.875 39.000 0.302 0.000 1.162 125 F HN 0.221 nan 8.300 nan 0.000 0.495 126 V N -0.108 119.949 119.914 0.238 0.000 3.113 126 V HA 0.515 4.636 4.120 0.002 0.000 0.316 126 V C -0.463 175.650 176.094 0.032 0.000 1.125 126 V CA -1.348 61.012 62.300 0.099 0.000 1.026 126 V CB 1.506 33.362 31.823 0.056 0.000 1.080 126 V HN 0.779 nan 8.190 nan 0.000 0.444 127 Q N 0.822 120.599 119.800 -0.038 0.000 2.247 127 Q HA 0.386 4.727 4.340 0.002 0.000 0.288 127 Q C 1.081 177.038 176.000 -0.072 0.000 1.079 127 Q CA 1.436 57.184 55.803 -0.092 0.000 0.932 127 Q CB 0.009 28.687 28.738 -0.100 0.000 1.133 127 Q HN 2.102 nan 8.270 nan 0.000 0.377 128 G N 3.076 111.825 108.800 -0.085 0.000 2.157 128 G HA2 -0.269 3.692 3.960 0.002 0.000 0.239 128 G HA3 -0.269 3.692 3.960 0.002 0.000 0.239 128 G C -0.241 174.614 174.900 -0.075 0.000 0.982 128 G CA 0.253 45.305 45.100 -0.081 0.000 0.650 128 G HN 0.611 nan 8.290 nan 0.000 0.527 129 K N 1.331 121.714 120.400 -0.027 0.000 2.159 129 K HA 0.595 4.917 4.320 0.002 0.000 0.266 129 K C -0.123 176.474 176.600 -0.004 0.000 0.975 129 K CA -0.484 55.753 56.287 -0.084 0.000 0.865 129 K CB 1.039 33.505 32.500 -0.057 0.000 1.087 129 K HN 0.325 nan 8.250 nan 0.000 0.446 130 D N 1.333 121.597 120.400 -0.227 0.000 2.374 130 D HA 0.552 5.193 4.640 0.002 0.000 0.239 130 D C -1.078 174.943 176.300 -0.465 0.000 0.991 130 D CA -0.477 53.458 54.000 -0.109 0.000 0.960 130 D CB 0.533 41.281 40.800 -0.087 0.000 1.284 130 D HN 0.468 nan 8.370 nan 0.000 0.512 131 W N -0.470 120.819 121.300 -0.018 0.000 3.217 131 W HA 0.640 5.299 4.660 -0.002 0.000 0.323 131 W C 0.191 176.623 176.519 -0.144 0.000 1.216 131 W CA -0.502 56.743 57.345 -0.167 0.000 1.194 131 W CB 2.737 31.923 29.460 -0.457 0.000 1.397 131 W HN 0.839 nan 8.180 nan 0.000 0.537 132 G N 0.311 109.176 108.800 0.108 0.000 2.392 132 G HA2 0.453 4.414 3.960 0.002 0.000 0.260 132 G HA3 0.453 4.414 3.960 0.002 0.000 0.260 132 G C -2.341 172.137 174.900 -0.702 0.000 1.226 132 G CA -0.954 43.940 45.100 -0.343 0.000 0.913 132 G HN 0.176 nan 8.290 nan 0.000 0.483 133 F N 1.257 121.097 119.950 -0.183 0.000 2.445 133 F HA 0.575 5.104 4.527 0.004 0.000 0.348 133 F C 1.220 176.915 175.800 -0.174 0.000 1.125 133 F CA -0.777 57.201 58.000 -0.036 0.000 0.983 133 F CB 2.416 41.555 39.000 0.231 0.000 1.198 133 F HN 0.510 nan 8.300 nan 0.000 0.436 134 K N 1.968 122.416 120.400 0.080 0.000 2.148 134 K HA 0.003 4.324 4.320 0.002 0.000 0.204 134 K C 0.214 176.877 176.600 0.104 0.000 1.050 134 K CA 1.265 57.628 56.287 0.126 0.000 0.942 134 K CB 0.226 32.825 32.500 0.165 0.000 0.724 134 K HN 0.509 nan 8.250 nan 0.000 0.446 135 K N 0.444 120.862 120.400 0.030 0.000 2.961 135 K HA 0.071 4.392 4.320 0.002 0.000 0.187 135 K C -0.129 176.498 176.600 0.046 0.000 1.110 135 K CA -0.354 55.776 56.287 -0.261 0.000 0.968 135 K CB 0.429 32.427 32.500 -0.836 0.000 1.287 135 K HN 0.010 nan 8.250 nan 0.000 0.578 136 F N 1.405 121.435 119.950 0.132 0.000 2.128 136 F HA 0.081 4.609 4.527 0.002 0.000 0.295 136 F C 0.400 176.293 175.800 0.155 0.000 1.100 136 F CA 0.671 58.755 58.000 0.139 0.000 1.260 136 F CB 0.375 39.494 39.000 0.198 0.000 1.009 136 F HN 0.209 nan 8.300 nan 0.000 0.476 137 I N -0.368 120.319 120.570 0.195 0.000 2.787 137 I HA 0.270 4.442 4.170 0.002 0.000 0.294 137 I C -0.679 175.569 176.117 0.218 0.000 1.365 137 I CA -0.868 60.470 61.300 0.063 0.000 1.029 137 I CB 1.632 39.575 38.000 -0.095 0.000 1.313 137 I HN -0.130 nan 8.210 nan 0.000 0.431 138 R N 5.258 125.785 120.500 0.045 0.000 2.449 138 R HA 0.265 4.607 4.340 0.002 0.000 0.296 138 R C 0.950 177.235 176.300 -0.026 0.000 1.047 138 R CA 0.087 56.050 56.100 -0.230 0.000 1.018 138 R CB 0.591 30.778 30.300 -0.189 0.000 0.962 138 R HN 0.644 nan 8.270 nan 0.000 0.428 139 R N 2.470 122.928 120.500 -0.069 0.000 2.105 139 R HA -0.149 4.193 4.340 0.002 0.000 0.239 139 R C 1.947 178.257 176.300 0.016 0.000 1.135 139 R CA 1.676 57.794 56.100 0.030 0.000 0.967 139 R CB -0.244 30.069 30.300 0.021 0.000 0.861 139 R HN 0.817 nan 8.270 nan 0.000 0.442 140 G N -0.036 108.753 108.800 -0.018 0.000 2.509 140 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 140 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 140 G C 1.108 176.029 174.900 0.035 0.000 1.124 140 G CA 0.109 45.206 45.100 -0.006 0.000 0.776 140 G HN 0.279 nan 8.290 nan 0.000 0.547 141 F N 0.523 120.431 119.950 -0.070 0.000 2.188 141 F HA 0.236 4.765 4.527 0.002 0.000 0.289 141 F C 2.155 177.930 175.800 -0.042 0.000 1.082 141 F CA 0.582 58.548 58.000 -0.057 0.000 1.282 141 F CB -0.292 38.666 39.000 -0.069 0.000 1.060 141 F HN 0.058 nan 8.300 nan 0.000 0.493 142 L N 0.705 121.868 121.223 -0.100 0.000 2.046 142 L HA -0.088 4.254 4.340 0.002 0.000 0.208 142 L C 1.789 178.550 176.870 -0.182 0.000 1.077 142 L CA 1.848 56.574 54.840 -0.190 0.000 0.747 142 L CB -0.835 41.237 42.059 0.022 0.000 0.896 142 L HN 0.257 nan 8.230 nan 0.000 0.432 143 L N -0.720 120.456 121.223 -0.079 0.000 2.552 143 L HA 0.011 4.352 4.340 0.002 0.000 0.227 143 L C 0.426 177.234 176.870 -0.102 0.000 1.146 143 L CA 0.054 54.868 54.840 -0.044 0.000 0.858 143 L CB -0.449 41.607 42.059 -0.005 0.000 0.969 143 L HN 0.210 nan 8.230 nan 0.000 0.451 144 D N 1.052 121.351 120.400 -0.167 0.000 2.365 144 D HA 0.101 4.743 4.640 0.002 0.000 0.237 144 D C 1.200 177.390 176.300 -0.185 0.000 1.190 144 D CA 0.532 54.437 54.000 -0.158 0.000 0.867 144 D CB 1.433 42.141 40.800 -0.154 0.000 1.050 144 D HN 0.232 nan 8.370 nan 0.000 0.491 145 E N 3.070 123.195 120.200 -0.125 0.000 2.265 145 E HA -0.133 4.218 4.350 0.002 0.000 0.196 145 E C 1.885 178.418 176.600 -0.112 0.000 0.996 145 E CA 1.281 57.614 56.400 -0.112 0.000 0.832 145 E CB -0.429 nan 29.700 nan 0.000 0.756 145 E HN 0.643 nan 8.360 nan 0.000 0.491 146 A N 1.418 124.176 122.820 -0.104 0.000 2.024 146 A HA -0.199 4.122 4.320 0.002 0.000 0.220 146 A C 1.949 179.472 177.584 -0.102 0.000 1.164 146 A CA 1.477 53.464 52.037 -0.084 0.000 0.643 146 A CB -0.319 18.642 19.000 -0.064 0.000 0.806 146 A HN 0.480 nan 8.150 nan 0.000 0.451 147 N N -0.484 118.107 118.700 -0.181 0.000 2.550 147 N HA 0.021 4.763 4.740 0.002 0.000 0.186 147 N C 1.209 176.620 175.510 -0.166 0.000 1.110 147 N CA 1.105 54.020 53.050 -0.225 0.000 0.912 147 N CB -0.146 37.974 38.487 -0.611 0.000 0.968 147 N HN 0.680 nan 8.380 nan 0.000 0.448 148 G N 0.648 109.363 108.800 -0.142 0.000 2.176 148 G HA2 -0.245 3.717 3.960 0.002 0.000 0.252 148 G HA3 -0.245 3.717 3.960 0.002 0.000 0.252 148 G C 0.522 175.368 174.900 -0.090 0.000 1.024 148 G CA 0.141 45.186 45.100 -0.091 0.000 0.755 148 G HN 0.386 nan 8.290 nan 0.000 0.507 149 L N -0.937 120.204 121.223 -0.137 0.000 2.693 149 L HA 0.417 4.759 4.340 0.002 0.000 0.235 149 L C 1.147 177.949 176.870 -0.113 0.000 1.127 149 L CA 0.172 54.946 54.840 -0.110 0.000 0.914 149 L CB 0.352 42.344 42.059 -0.111 0.000 1.193 149 L HN 0.223 nan 8.230 nan 0.000 0.502 150 L N 2.085 123.247 121.223 -0.102 0.000 2.839 150 L HA 0.313 4.655 4.340 0.002 0.000 0.259 150 L C -2.275 174.572 176.870 -0.039 0.000 1.369 150 L CA -1.349 53.450 54.840 -0.069 0.000 0.845 150 L CB 0.630 42.664 42.059 -0.042 0.000 1.181 150 L HN -0.099 nan 8.230 nan 0.000 0.529 151 P HA 0.105 nan 4.420 nan 0.000 0.267 151 P C 0.517 177.812 177.300 -0.008 0.000 1.205 151 P CA 1.054 64.139 63.100 -0.025 0.000 0.765 151 P CB 0.622 32.305 31.700 -0.028 0.000 0.828 152 D N 1.328 121.729 120.400 0.003 0.000 2.911 152 D HA -0.236 4.406 4.640 0.002 0.000 0.227 152 D C 0.582 176.907 176.300 0.042 0.000 1.164 152 D CA 1.266 55.278 54.000 0.020 0.000 0.782 152 D CB -2.501 38.308 40.800 0.014 0.000 1.094 152 D HN 0.593 nan 8.370 nan 0.000 0.425 153 D N -1.836 118.591 120.400 0.045 0.000 2.981 153 D HA -0.167 4.474 4.640 0.002 0.000 0.223 153 D C -0.120 176.237 176.300 0.095 0.000 1.151 153 D CA 1.820 55.870 54.000 0.084 0.000 0.827 153 D CB -1.101 39.782 40.800 0.139 0.000 1.101 153 D HN 1.020 nan 8.370 nan 0.000 0.426 154 K N 0.119 120.542 120.400 0.038 0.000 2.244 154 K HA 0.521 4.843 4.320 0.002 0.000 0.260 154 K C -0.302 176.260 176.600 -0.065 0.000 0.951 154 K CA -1.120 55.173 56.287 0.010 0.000 0.826 154 K CB 2.080 34.577 32.500 -0.005 0.000 1.108 154 K HN 0.029 nan 8.250 nan 0.000 0.433 155 L N 2.135 123.271 121.223 -0.145 0.000 2.272 155 L HA 0.323 4.664 4.340 0.002 0.000 0.289 155 L C -0.885 175.842 176.870 -0.238 0.000 1.032 155 L CA 0.367 55.026 54.840 -0.302 0.000 0.810 155 L CB 1.512 43.151 42.059 -0.701 0.000 1.205 155 L HN 0.526 nan 8.230 nan 0.000 0.422 156 T N 6.680 121.143 114.554 -0.152 0.000 2.772 156 T HA 0.544 4.895 4.350 0.002 0.000 0.288 156 T C -0.172 174.512 174.700 -0.027 0.000 0.994 156 T CA -0.298 61.749 62.100 -0.087 0.000 0.951 156 T CB 0.486 69.326 68.868 -0.047 0.000 0.933 156 T HN 0.424 nan 8.240 nan 0.000 0.447 157 L N 3.147 124.370 121.223 -0.000 0.000 2.334 157 L HA 0.712 5.053 4.340 0.002 0.000 0.275 157 L C -0.748 176.255 176.870 0.222 0.000 1.036 157 L CA -1.046 53.855 54.840 0.103 0.000 0.807 157 L CB 1.237 43.327 42.059 0.052 0.000 1.231 157 L HN 0.525 nan 8.230 nan 0.000 0.438 158 F N 2.312 122.305 119.950 0.070 0.000 2.539 158 F HA 0.529 5.058 4.527 0.003 0.000 0.318 158 F C -0.710 175.172 175.800 0.137 0.000 1.135 158 F CA -1.012 57.021 58.000 0.054 0.000 0.915 158 F CB 1.458 40.482 39.000 0.039 0.000 1.176 158 F HN 0.460 nan 8.300 nan 0.000 0.440 159 C N 6.128 125.152 119.300 -0.460 0.000 2.408 159 C HA 0.732 5.193 4.460 0.002 0.000 0.321 159 C C -1.099 173.577 174.990 -0.524 0.000 1.245 159 C CA -0.172 58.745 59.018 -0.167 0.000 1.523 159 C CB 0.752 28.499 27.740 0.012 0.000 2.178 159 C HN 0.932 nan 8.230 nan 0.000 0.488 160 E N 3.708 123.730 120.200 -0.295 0.000 2.210 160 E HA 0.652 5.003 4.350 0.002 0.000 0.266 160 E C -1.255 175.161 176.600 -0.306 0.000 0.883 160 E CA -0.593 55.599 56.400 -0.345 0.000 0.761 160 E CB 2.219 31.807 29.700 -0.186 0.000 1.156 160 E HN 0.537 nan 8.360 nan 0.000 0.412 161 V N 1.824 121.387 119.914 -0.585 0.000 2.656 161 V HA 0.494 4.616 4.120 0.002 0.000 0.307 161 V C -0.545 175.187 176.094 -0.603 0.000 1.051 161 V CA -0.811 61.071 62.300 -0.697 0.000 0.893 161 V CB 1.913 32.958 31.823 -1.298 0.000 0.999 161 V HN 0.774 nan 8.190 nan 0.000 0.426 162 S N 3.241 118.772 115.700 -0.281 0.000 2.605 162 S HA 0.776 5.247 4.470 0.002 0.000 0.308 162 S C -1.057 173.542 174.600 -0.001 0.000 1.113 162 S CA -0.649 57.487 58.200 -0.108 0.000 1.049 162 S CB 1.649 64.817 63.200 -0.054 0.000 1.001 162 S HN 0.453 nan 8.310 nan 0.000 0.480 163 V N 3.687 123.660 119.914 0.098 0.000 2.370 163 V HA 0.831 4.953 4.120 0.002 0.000 0.283 163 V C 0.647 176.813 176.094 0.121 0.000 1.023 163 V CA -0.146 62.247 62.300 0.156 0.000 0.857 163 V CB 0.610 32.588 31.823 0.258 0.000 0.985 163 V HN 1.052 nan 8.190 nan 0.000 0.443 164 V N 0.000 119.972 119.914 0.097 0.000 2.409 164 V HA 0.000 4.121 4.120 0.002 0.000 0.244 164 V CA 0.000 62.343 62.300 0.072 0.000 1.235 164 V CB 0.000 nan 31.823 nan 0.000 1.184 164 V HN 0.000 nan 8.190 nan 0.000 0.556