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 1a98_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVAIXX XXXXXXXXXX XXXXXXGDGE GFIVIDDLVD XXXTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.596 176.600 -0.007 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 4 K N 0.633 121.021 120.400 -0.020 0.000 2.123 4 K HA 0.777 5.096 4.320 -0.002 0.000 0.259 4 K C -0.520 176.079 176.600 -0.002 0.000 0.960 4 K CA -0.634 55.644 56.287 -0.016 0.000 0.872 4 K CB 1.174 33.647 32.500 -0.044 0.000 1.079 4 K HN 1.201 nan 8.250 nan 0.000 0.440 5 Y N 3.511 123.735 120.300 -0.125 0.000 2.613 5 Y HA 0.264 4.812 4.550 -0.003 0.000 0.354 5 Y C 0.076 175.871 175.900 -0.175 0.000 1.063 5 Y CA -1.154 56.864 58.100 -0.137 0.000 1.384 5 Y CB 0.076 38.434 38.460 -0.171 0.000 1.199 5 Y HN 0.463 nan 8.280 nan 0.000 0.517 6 I N 7.097 127.495 120.570 -0.287 0.000 2.496 6 I HA 0.081 4.250 4.170 -0.002 0.000 0.285 6 I C -0.276 175.666 176.117 -0.292 0.000 1.080 6 I CA -0.286 60.862 61.300 -0.255 0.000 1.404 6 I CB 0.656 38.528 38.000 -0.213 0.000 1.403 6 I HN 0.231 nan 8.210 nan 0.000 0.539 7 V N 5.854 125.630 119.914 -0.230 0.000 2.407 7 V HA 0.328 4.446 4.120 -0.002 0.000 0.291 7 V C 0.391 176.342 176.094 -0.239 0.000 1.018 7 V CA -0.696 61.511 62.300 -0.156 0.000 0.842 7 V CB 1.770 33.541 31.823 -0.088 0.000 0.996 7 V HN 0.904 nan 8.190 nan 0.000 0.426 8 T N -0.219 114.236 114.554 -0.164 0.000 2.934 8 T HA 0.325 4.673 4.350 -0.002 0.000 0.283 8 T C 0.797 175.434 174.700 -0.105 0.000 1.005 8 T CA -0.418 61.589 62.100 -0.155 0.000 1.041 8 T CB 1.129 69.967 68.868 -0.050 0.000 1.042 8 T HN 0.530 nan 8.240 nan 0.000 0.505 9 W N 0.643 121.927 121.300 -0.028 0.000 2.304 9 W HA -0.141 4.517 4.660 -0.003 0.000 0.315 9 W C 2.089 178.597 176.519 -0.018 0.000 1.233 9 W CA 1.346 58.693 57.345 0.003 0.000 1.261 9 W CB -0.414 29.061 29.460 0.025 0.000 1.150 9 W HN 0.748 nan 8.180 nan 0.000 0.494 10 D N -0.443 120.077 120.400 0.201 0.000 2.104 10 D HA -0.209 4.430 4.640 -0.002 0.000 0.194 10 D C 2.122 178.412 176.300 -0.017 0.000 0.994 10 D CA 1.657 55.706 54.000 0.081 0.000 0.830 10 D CB -0.573 40.256 40.800 0.049 0.000 0.959 10 D HN 0.084 nan 8.370 nan 0.000 0.452 11 M N 0.120 119.673 119.600 -0.077 0.000 2.132 11 M HA -0.084 4.395 4.480 -0.002 0.000 0.263 11 M C 2.367 178.350 176.300 -0.528 0.000 1.065 11 M CA 0.599 55.743 55.300 -0.261 0.000 1.122 11 M CB -0.991 31.512 32.600 -0.162 0.000 1.365 11 M HN 0.051 nan 8.290 nan 0.000 0.411 12 L N 0.712 121.809 121.223 -0.210 0.000 2.042 12 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 12 L C 2.508 179.353 176.870 -0.043 0.000 1.076 12 L CA 1.953 56.751 54.840 -0.070 0.000 0.749 12 L CB -0.841 41.269 42.059 0.085 0.000 0.893 12 L HN 0.386 nan 8.230 nan 0.000 0.432 13 Q N -0.647 119.163 119.800 0.016 0.000 2.124 13 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 13 Q C 2.249 178.243 176.000 -0.010 0.000 0.977 13 Q CA 2.135 57.966 55.803 0.048 0.000 0.850 13 Q CB -0.174 28.610 28.738 0.078 0.000 0.901 13 Q HN 0.663 nan 8.270 nan 0.000 0.429 14 I N 0.135 120.648 120.570 -0.095 0.000 2.226 14 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 14 I C 2.083 178.203 176.117 0.005 0.000 1.100 14 I CA 1.007 62.266 61.300 -0.069 0.000 1.374 14 I CB -0.412 37.522 38.000 -0.110 0.000 1.057 14 I HN 0.329 nan 8.210 nan 0.000 0.413 15 H N 0.864 119.924 119.070 -0.017 0.000 2.321 15 H HA -0.070 4.484 4.556 -0.003 0.000 0.300 15 H C 2.375 177.664 175.328 -0.065 0.000 1.087 15 H CA 1.434 57.436 56.048 -0.078 0.000 1.319 15 H CB -0.791 28.863 29.762 -0.180 0.000 1.379 15 H HN 0.335 nan 8.280 nan 0.000 0.501 16 A N 1.536 124.410 122.820 0.089 0.000 1.883 16 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 16 A C 2.519 180.123 177.584 0.034 0.000 1.186 16 A CA 1.804 53.873 52.037 0.053 0.000 0.624 16 A CB -0.482 18.561 19.000 0.071 0.000 0.822 16 A HN 0.338 nan 8.150 nan 0.000 0.444 17 R N -0.721 119.800 120.500 0.035 0.000 2.096 17 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 17 R C 2.378 178.692 176.300 0.023 0.000 1.127 17 R CA 1.592 57.709 56.100 0.027 0.000 0.968 17 R CB -0.271 30.044 30.300 0.025 0.000 0.861 17 R HN 0.610 nan 8.270 nan 0.000 0.440 18 K N 0.757 121.173 120.400 0.027 0.000 2.057 18 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 18 K C 2.035 178.634 176.600 -0.002 0.000 1.049 18 K CA 1.056 57.352 56.287 0.015 0.000 0.931 18 K CB -0.090 32.424 32.500 0.024 0.000 0.714 18 K HN 0.010 nan 8.250 nan 0.000 0.440 19 L N 0.926 122.143 121.223 -0.009 0.000 2.046 19 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 19 L C 2.159 179.026 176.870 -0.004 0.000 1.077 19 L CA 2.011 56.837 54.840 -0.024 0.000 0.747 19 L CB -0.744 41.293 42.059 -0.038 0.000 0.896 19 L HN 0.216 nan 8.230 nan 0.000 0.432 20 A N -1.324 121.498 122.820 0.003 0.000 1.908 20 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 20 A C 2.384 179.990 177.584 0.037 0.000 1.181 20 A CA 2.110 54.156 52.037 0.014 0.000 0.627 20 A CB -1.042 17.968 19.000 0.017 0.000 0.818 20 A HN 0.542 nan 8.150 nan 0.000 0.445 21 S N -0.447 115.270 115.700 0.028 0.000 2.370 21 S HA -0.193 4.275 4.470 -0.002 0.000 0.226 21 S C 2.014 176.638 174.600 0.040 0.000 1.033 21 S CA 1.557 59.775 58.200 0.031 0.000 1.011 21 S CB -0.329 62.882 63.200 0.018 0.000 0.852 21 S HN 0.624 nan 8.310 nan 0.000 0.457 22 R N 0.578 121.099 120.500 0.035 0.000 2.148 22 R HA 0.111 4.449 4.340 -0.002 0.000 0.227 22 R C 1.398 177.758 176.300 0.101 0.000 1.103 22 R CA 0.702 56.830 56.100 0.048 0.000 0.983 22 R CB -0.311 30.005 30.300 0.026 0.000 0.874 22 R HN 0.374 nan 8.270 nan 0.000 0.451 23 L N 0.556 121.856 121.223 0.127 0.000 2.645 23 L HA 0.119 4.458 4.340 -0.002 0.000 0.235 23 L C 0.623 177.708 176.870 0.359 0.000 1.150 23 L CA -0.107 54.894 54.840 0.267 0.000 0.911 23 L CB -0.104 42.020 42.059 0.107 0.000 1.077 23 L HN 0.108 nan 8.230 nan 0.000 0.438 24 M N 0.337 120.041 119.600 0.174 0.000 2.291 24 M HA 0.353 4.832 4.480 -0.002 0.000 0.324 24 M C -1.981 174.341 176.300 0.038 0.000 1.148 24 M CA -1.500 53.866 55.300 0.110 0.000 1.104 24 M CB 0.669 33.306 32.600 0.061 0.000 1.483 24 M HN -0.206 nan 8.290 nan 0.000 0.467 25 P HA 0.178 nan 4.420 nan 0.000 0.274 25 P C 0.316 177.620 177.300 0.007 0.000 1.246 25 P CA -0.241 62.854 63.100 -0.009 0.000 0.795 25 P CB 0.394 32.063 31.700 -0.051 0.000 1.006 26 S N -0.689 115.046 115.700 0.058 0.000 2.461 26 S HA -0.098 4.371 4.470 -0.002 0.000 0.228 26 S C 1.317 175.933 174.600 0.026 0.000 1.005 26 S CA 0.384 58.671 58.200 0.145 0.000 0.942 26 S CB -0.679 62.599 63.200 0.130 0.000 0.776 26 S HN 0.380 nan 8.310 nan 0.000 0.514 27 E N 2.352 122.523 120.200 -0.049 0.000 2.273 27 E HA -0.242 4.106 4.350 -0.002 0.000 0.198 27 E C 2.173 178.673 176.600 -0.166 0.000 1.002 27 E CA 1.551 57.901 56.400 -0.084 0.000 0.828 27 E CB -0.460 29.193 29.700 -0.079 0.000 0.747 27 E HN 1.005 nan 8.360 nan 0.000 0.491 28 Q N -0.858 118.747 119.800 -0.325 0.000 2.354 28 Q HA -0.062 4.277 4.340 -0.002 0.000 0.203 28 Q C 0.392 176.070 176.000 -0.536 0.000 0.933 28 Q CA 0.133 55.633 55.803 -0.507 0.000 0.901 28 Q CB -0.287 28.001 28.738 -0.750 0.000 1.007 28 Q HN 0.155 nan 8.270 nan 0.000 0.495 29 W N 1.110 122.342 121.300 -0.113 0.000 2.316 29 W HA 0.456 5.114 4.660 -0.002 0.000 0.311 29 W C 1.165 177.549 176.519 -0.225 0.000 1.217 29 W CA -0.199 57.051 57.345 -0.159 0.000 1.199 29 W CB 1.128 30.518 29.460 -0.117 0.000 1.202 29 W HN 0.004 nan 8.180 nan 0.000 0.528 30 K N 2.376 122.686 120.400 -0.150 0.000 2.356 30 K HA 0.522 4.841 4.320 -0.002 0.000 0.195 30 K C 0.707 177.017 176.600 -0.483 0.000 1.037 30 K CA 0.848 56.901 56.287 -0.390 0.000 1.014 30 K CB 0.076 32.204 32.500 -0.619 0.000 0.815 30 K HN 0.824 nan 8.250 nan 0.000 0.507 31 G N -1.051 107.489 108.800 -0.434 0.000 2.316 31 G HA2 0.448 4.407 3.960 -0.002 0.000 0.296 31 G HA3 0.448 4.407 3.960 -0.002 0.000 0.296 31 G C -1.858 173.079 174.900 0.062 0.000 1.399 31 G CA -0.656 44.374 45.100 -0.116 0.000 0.833 31 G HN 0.175 nan 8.290 nan 0.000 0.565 32 I N 0.381 121.006 120.570 0.092 0.000 2.465 32 I HA 0.482 4.651 4.170 -0.002 0.000 0.291 32 I C -0.467 175.651 176.117 0.002 0.000 1.014 32 I CA -0.848 60.464 61.300 0.020 0.000 1.093 32 I CB 2.139 40.104 38.000 -0.059 0.000 1.267 32 I HN 0.267 nan 8.210 nan 0.000 0.431 33 I N 5.794 126.334 120.570 -0.049 0.000 2.428 33 I HA 0.395 4.564 4.170 -0.002 0.000 0.279 33 I C 0.277 176.330 176.117 -0.108 0.000 1.040 33 I CA -0.422 60.793 61.300 -0.142 0.000 1.171 33 I CB 1.396 39.186 38.000 -0.349 0.000 1.312 33 I HN 0.572 nan 8.210 nan 0.000 0.470 34 A N 6.528 129.299 122.820 -0.083 0.000 2.362 34 A HA 0.543 4.862 4.320 -0.002 0.000 0.276 34 A C -0.029 177.532 177.584 -0.039 0.000 1.153 34 A CA -0.344 51.663 52.037 -0.050 0.000 0.813 34 A CB 0.464 19.431 19.000 -0.054 0.000 1.081 34 A HN 0.462 nan 8.150 nan 0.000 0.507 35 V N 3.689 123.598 119.914 -0.009 0.000 2.455 35 V HA 0.129 4.248 4.120 -0.002 0.000 0.273 35 V C 0.880 176.968 176.094 -0.011 0.000 1.045 35 V CA -0.154 62.146 62.300 0.000 0.000 0.976 35 V CB 0.774 32.614 31.823 0.029 0.000 0.993 35 V HN 0.932 nan 8.190 nan 0.000 0.475 36 S N 4.376 120.063 115.700 -0.023 0.000 2.568 36 S HA 0.161 4.629 4.470 -0.002 0.000 0.282 36 S C 1.121 175.703 174.600 -0.030 0.000 1.338 36 S CA -0.234 57.941 58.200 -0.041 0.000 1.045 36 S CB 0.754 63.933 63.200 -0.035 0.000 0.873 36 S HN 0.791 nan 8.310 nan 0.000 0.516 37 R N 1.297 121.763 120.500 -0.056 0.000 2.344 37 R HA 0.138 4.477 4.340 -0.002 0.000 0.209 37 R C 1.956 178.107 176.300 -0.248 0.000 0.886 37 R CA 0.453 56.476 56.100 -0.128 0.000 1.040 37 R CB -0.409 29.819 30.300 -0.121 0.000 1.114 37 R HN 0.777 nan 8.270 nan 0.000 0.547 38 G N -0.363 108.331 108.800 -0.176 0.000 2.421 38 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.217 38 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.217 38 G C 1.276 176.082 174.900 -0.157 0.000 1.143 38 G CA 0.614 45.570 45.100 -0.241 0.000 0.784 38 G HN 0.408 nan 8.290 nan 0.000 0.541 39 G N 0.625 109.404 108.800 -0.034 0.000 2.509 39 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.218 39 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.218 39 G C 1.638 176.517 174.900 -0.034 0.000 1.124 39 G CA 0.751 45.861 45.100 0.017 0.000 0.776 39 G HN 0.358 nan 8.290 nan 0.000 0.547 40 L N 0.994 122.153 121.223 -0.106 0.000 2.012 40 L HA -0.059 4.279 4.340 -0.002 0.000 0.210 40 L C 2.911 179.741 176.870 -0.067 0.000 1.073 40 L CA 1.517 56.299 54.840 -0.097 0.000 0.748 40 L CB -0.680 41.304 42.059 -0.125 0.000 0.891 40 L HN 0.098 nan 8.230 nan 0.000 0.431 41 V N 0.225 120.075 119.914 -0.106 0.000 2.261 41 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 41 V C -0.039 176.129 176.094 0.123 0.000 1.047 41 V CA 2.217 64.544 62.300 0.044 0.000 1.015 41 V CB -1.869 30.037 31.823 0.138 0.000 0.642 41 V HN 0.342 nan 8.190 nan 0.000 0.446 42 P HA -0.071 nan 4.420 nan 0.000 0.220 42 P C 1.680 179.016 177.300 0.061 0.000 1.148 42 P CA 1.660 64.839 63.100 0.131 0.000 0.803 42 P CB -0.276 31.510 31.700 0.145 0.000 0.782 43 G N 0.180 108.997 108.800 0.029 0.000 2.408 43 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.217 43 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.217 43 G C 1.613 176.510 174.900 -0.005 0.000 1.150 43 G CA 0.836 45.932 45.100 -0.006 0.000 0.776 43 G HN 0.290 nan 8.290 nan 0.000 0.542 44 A N 0.578 123.404 122.820 0.011 0.000 1.898 44 A HA 0.125 4.443 4.320 -0.002 0.000 0.216 44 A C 2.422 180.024 177.584 0.030 0.000 1.181 44 A CA 1.164 53.210 52.037 0.016 0.000 0.620 44 A CB -0.352 18.664 19.000 0.026 0.000 0.819 44 A HN 0.352 nan 8.150 nan 0.000 0.442 45 L N -0.683 120.571 121.223 0.052 0.000 2.056 45 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 45 L C 2.581 179.469 176.870 0.031 0.000 1.078 45 L CA 0.889 55.762 54.840 0.055 0.000 0.749 45 L CB -0.582 41.529 42.059 0.087 0.000 0.901 45 L HN 0.363 nan 8.230 nan 0.000 0.433 46 L N -0.212 121.020 121.223 0.016 0.000 2.017 46 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 46 L C 2.955 179.819 176.870 -0.009 0.000 1.073 46 L CA 1.289 56.124 54.840 -0.009 0.000 0.745 46 L CB -0.762 41.270 42.059 -0.043 0.000 0.894 46 L HN 0.261 nan 8.230 nan 0.000 0.432 47 A N -0.147 122.667 122.820 -0.010 0.000 1.917 47 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 47 A C 2.460 180.054 177.584 0.016 0.000 1.182 47 A CA 1.834 53.871 52.037 -0.000 0.000 0.633 47 A CB -0.621 18.377 19.000 -0.002 0.000 0.819 47 A HN 0.293 nan 8.150 nan 0.000 0.448 48 R N -0.279 120.232 120.500 0.018 0.000 2.070 48 R HA -0.125 4.213 4.340 -0.002 0.000 0.233 48 R C 1.824 178.137 176.300 0.023 0.000 1.137 48 R CA 1.821 57.935 56.100 0.022 0.000 0.945 48 R CB -0.488 29.826 30.300 0.023 0.000 0.845 48 R HN 0.532 nan 8.270 nan 0.000 0.430 49 E N 0.779 120.992 120.200 0.023 0.000 2.110 49 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 49 E C 2.072 178.691 176.600 0.031 0.000 0.988 49 E CA 0.915 57.330 56.400 0.025 0.000 0.804 49 E CB -0.149 29.566 29.700 0.024 0.000 0.745 49 E HN 0.397 nan 8.360 nan 0.000 0.458 50 L N -0.709 120.534 121.223 0.033 0.000 2.509 50 L HA 0.135 4.474 4.340 -0.002 0.000 0.222 50 L C 1.403 178.306 176.870 0.054 0.000 1.123 50 L CA 0.496 55.369 54.840 0.055 0.000 0.856 50 L CB -0.099 41.997 42.059 0.061 0.000 0.985 50 L HN 0.230 nan 8.230 nan 0.000 0.456 51 G N 0.901 109.725 108.800 0.039 0.000 2.143 51 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.249 51 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.249 51 G C 0.246 175.171 174.900 0.041 0.000 0.981 51 G CA -0.304 44.818 45.100 0.037 0.000 0.665 51 G HN 0.278 nan 8.290 nan 0.000 0.528 52 I N 0.870 121.466 120.570 0.042 0.000 2.436 52 I HA 0.361 4.529 4.170 -0.002 0.000 0.289 52 I C 1.966 178.115 176.117 0.053 0.000 1.083 52 I CA 0.293 61.621 61.300 0.046 0.000 1.372 52 I CB 0.688 38.708 38.000 0.034 0.000 1.408 52 I HN 0.262 nan 8.210 nan 0.000 0.516 53 R N 4.316 124.858 120.500 0.070 0.000 2.235 53 R HA -0.072 4.266 4.340 -0.002 0.000 0.213 53 R C 0.467 176.857 176.300 0.149 0.000 1.059 53 R CA 1.153 57.304 56.100 0.085 0.000 0.997 53 R CB -0.734 29.609 30.300 0.071 0.000 0.884 53 R HN 0.761 nan 8.270 nan 0.000 0.462 54 H N -1.598 117.491 119.070 0.030 0.000 2.856 54 H HA 0.583 5.137 4.556 -0.003 0.000 0.355 54 H C -1.780 173.574 175.328 0.043 0.000 1.079 54 H CA -0.993 55.076 56.048 0.036 0.000 1.240 54 H CB 2.195 31.983 29.762 0.044 0.000 1.701 54 H HN -0.049 nan 8.280 nan 0.000 0.527 55 V N 5.365 124.995 119.914 -0.473 0.000 2.417 55 V HA 0.283 4.401 4.120 -0.002 0.000 0.291 55 V C -0.091 175.630 176.094 -0.623 0.000 1.024 55 V CA -0.779 61.289 62.300 -0.386 0.000 0.861 55 V CB 1.464 33.182 31.823 -0.174 0.000 0.985 55 V HN 0.797 nan 8.190 nan 0.000 0.436 56 D N 2.764 122.931 120.400 -0.389 0.000 2.193 56 D HA 0.552 5.190 4.640 -0.002 0.000 0.249 56 D C -0.010 176.212 176.300 -0.131 0.000 1.034 56 D CA -0.026 53.834 54.000 -0.234 0.000 0.902 56 D CB 2.422 43.161 40.800 -0.103 0.000 1.182 56 D HN 0.685 nan 8.370 nan 0.000 0.436 57 T N -2.018 112.493 114.554 -0.071 0.000 2.887 57 T HA 0.592 4.940 4.350 -0.002 0.000 0.288 57 T C -0.490 174.200 174.700 -0.017 0.000 1.021 57 T CA -0.869 61.203 62.100 -0.047 0.000 1.000 57 T CB 1.918 70.764 68.868 -0.036 0.000 1.034 57 T HN 0.151 nan 8.240 nan 0.000 0.467 58 V N 0.940 120.850 119.914 -0.007 0.000 2.841 58 V HA 0.778 4.897 4.120 -0.002 0.000 0.310 58 V C -0.710 175.392 176.094 0.013 0.000 1.090 58 V CA -0.897 61.418 62.300 0.025 0.000 0.930 58 V CB 1.825 33.703 31.823 0.092 0.000 1.014 58 V HN 1.378 nan 8.190 nan 0.000 0.425 59 A N 6.276 129.101 122.820 0.008 0.000 2.774 59 A HA 0.869 5.187 4.320 -0.002 0.000 0.326 59 A C -0.091 177.491 177.584 -0.004 0.000 1.478 59 A CA 0.646 52.683 52.037 -0.001 0.000 1.099 59 A CB -0.479 18.519 19.000 -0.004 0.000 1.148 59 A HN 2.231 nan 8.150 nan 0.000 0.519 80 D N -0.614 119.849 120.400 0.105 0.000 2.301 80 D HA 0.475 5.113 4.640 -0.002 0.000 0.206 80 D C 1.811 178.225 176.300 0.190 0.000 0.979 80 D CA 1.724 55.789 54.000 0.110 0.000 0.874 80 D CB 0.040 40.899 40.800 0.097 0.000 0.968 80 D HN 1.828 nan 8.370 nan 0.000 0.510 81 G N -1.706 107.238 108.800 0.241 0.000 2.705 81 G HA2 0.289 4.248 3.960 -0.002 0.000 0.193 81 G HA3 0.289 4.248 3.960 -0.002 0.000 0.193 81 G C 0.717 175.855 174.900 0.397 0.000 1.015 81 G CA 0.849 46.129 45.100 0.300 0.000 0.743 81 G HN 1.324 nan 8.290 nan 0.000 0.476 82 E N 0.972 121.359 120.200 0.313 0.000 2.694 82 E HA 0.464 4.812 4.350 -0.002 0.000 0.250 82 E C 2.049 178.820 176.600 0.285 0.000 0.963 82 E CA 1.455 58.012 56.400 0.262 0.000 0.949 82 E CB -0.769 29.032 29.700 0.169 0.000 0.911 82 E HN 2.343 nan 8.360 nan 0.000 0.500 83 G N 1.495 110.445 108.800 0.250 0.000 2.217 83 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.246 83 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.246 83 G C 0.172 175.216 174.900 0.240 0.000 0.990 83 G CA 0.154 45.349 45.100 0.158 0.000 0.627 83 G HN 0.723 nan 8.290 nan 0.000 0.522 84 F N 0.736 120.854 119.950 0.281 0.000 2.397 84 F HA 0.712 5.239 4.527 -0.000 0.000 0.331 84 F C 0.950 176.770 175.800 0.034 0.000 1.090 84 F CA -0.868 57.212 58.000 0.133 0.000 1.065 84 F CB 1.198 40.190 39.000 -0.013 0.000 1.184 84 F HN -0.068 nan 8.300 nan 0.000 0.499 85 I N 3.337 123.928 120.570 0.035 0.000 2.330 85 I HA 0.271 4.439 4.170 -0.002 0.000 0.289 85 I C -0.983 175.100 176.117 -0.057 0.000 1.001 85 I CA -0.725 60.476 61.300 -0.166 0.000 1.193 85 I CB 1.240 38.978 38.000 -0.438 0.000 1.345 85 I HN 0.145 nan 8.210 nan 0.000 0.461 86 V N 7.929 127.845 119.914 0.003 0.000 2.364 86 V HA 0.396 4.514 4.120 -0.002 0.000 0.272 86 V C 0.000 176.196 176.094 0.170 0.000 1.036 86 V CA -0.383 61.923 62.300 0.010 0.000 0.880 86 V CB 1.657 33.454 31.823 -0.043 0.000 0.991 86 V HN 0.538 nan 8.190 nan 0.000 0.460 87 I N 3.960 124.588 120.570 0.097 0.000 2.569 87 I HA 0.686 4.854 4.170 -0.002 0.000 0.296 87 I C -1.178 175.030 176.117 0.152 0.000 1.028 87 I CA -0.216 61.156 61.300 0.120 0.000 1.082 87 I CB 2.198 40.212 38.000 0.023 0.000 1.264 87 I HN 0.621 nan 8.210 nan 0.000 0.429 88 D N 3.685 124.198 120.400 0.188 0.000 2.581 88 D HA 0.218 4.856 4.640 -0.002 0.000 0.232 88 D C 0.161 176.555 176.300 0.155 0.000 1.143 88 D CA -0.327 53.782 54.000 0.182 0.000 0.881 88 D CB 1.881 42.846 40.800 0.274 0.000 1.500 88 D HN 0.614 nan 8.370 nan 0.000 0.458 89 D N 1.113 121.633 120.400 0.200 0.000 2.103 89 D HA -0.041 4.598 4.640 -0.002 0.000 0.199 89 D C 0.622 177.095 176.300 0.288 0.000 0.978 89 D CA 0.626 54.801 54.000 0.293 0.000 0.829 89 D CB 0.295 41.364 40.800 0.449 0.000 0.981 89 D HN 0.216 nan 8.370 nan 0.000 0.464 90 L N -0.519 120.829 121.223 0.208 0.000 2.376 90 L HA 0.592 4.930 4.340 -0.002 0.000 0.258 90 L C -1.666 175.251 176.870 0.079 0.000 1.013 90 L CA -1.039 53.890 54.840 0.148 0.000 0.822 90 L CB 2.640 44.761 42.059 0.105 0.000 1.388 90 L HN -0.138 nan 8.230 nan 0.000 0.413 91 V N 2.536 122.458 119.914 0.013 0.000 2.686 91 V HA 0.776 4.895 4.120 -0.002 0.000 0.306 91 V C -1.437 174.635 176.094 -0.035 0.000 1.065 91 V CA -0.130 62.170 62.300 0.001 0.000 0.894 91 V CB 1.922 33.712 31.823 -0.056 0.000 1.004 91 V HN 1.038 nan 8.190 nan 0.000 0.424 97 A N 1.417 124.275 122.820 0.065 0.000 2.131 97 A HA 0.181 4.499 4.320 -0.002 0.000 0.220 97 A C 2.523 180.090 177.584 -0.028 0.000 1.158 97 A CA 2.232 54.304 52.037 0.058 0.000 0.665 97 A CB -1.228 17.972 19.000 0.334 0.000 0.795 97 A HN 1.274 nan 8.150 nan 0.000 0.460 98 V N -0.985 118.930 119.914 0.002 0.000 2.469 98 V HA -0.052 4.066 4.120 -0.002 0.000 0.251 98 V C 2.721 178.786 176.094 -0.047 0.000 1.064 98 V CA 2.970 65.263 62.300 -0.012 0.000 1.066 98 V CB -1.167 30.655 31.823 -0.002 0.000 0.667 98 V HN 0.589 nan 8.190 nan 0.000 0.461 99 A N -0.070 122.714 122.820 -0.059 0.000 1.897 99 A HA 0.127 4.445 4.320 -0.002 0.000 0.215 99 A C 2.463 179.977 177.584 -0.115 0.000 1.181 99 A CA 2.652 54.643 52.037 -0.077 0.000 0.620 99 A CB -0.721 18.242 19.000 -0.062 0.000 0.821 99 A HN 1.317 nan 8.150 nan 0.000 0.443 100 I N -0.412 120.061 120.570 -0.161 0.000 2.179 100 I HA -0.035 4.133 4.170 -0.002 0.000 0.242 100 I C 2.876 178.887 176.117 -0.177 0.000 1.088 100 I CA 2.721 63.888 61.300 -0.222 0.000 1.357 100 I CB -2.175 35.514 38.000 -0.520 0.000 1.051 100 I HN 0.628 nan 8.210 nan 0.000 0.409 101 R N 0.688 121.083 120.500 -0.175 0.000 2.120 101 R HA -0.057 4.281 4.340 -0.002 0.000 0.234 101 R C 2.325 178.596 176.300 -0.048 0.000 1.123 101 R CA 2.616 58.673 56.100 -0.071 0.000 0.975 101 R CB -1.948 28.341 30.300 -0.017 0.000 0.866 101 R HN 1.019 nan 8.270 nan 0.000 0.446 102 E N -0.817 119.336 120.200 -0.077 0.000 2.107 102 E HA 0.134 4.482 4.350 -0.002 0.000 0.191 102 E C 2.522 179.034 176.600 -0.148 0.000 0.982 102 E CA 2.280 58.629 56.400 -0.085 0.000 0.809 102 E CB -0.850 28.803 29.700 -0.079 0.000 0.756 102 E HN 0.829 nan 8.360 nan 0.000 0.459 103 M N -0.830 118.633 119.600 -0.229 0.000 2.200 103 M HA 0.337 4.816 4.480 -0.002 0.000 0.265 103 M C 0.822 176.705 176.300 -0.694 0.000 1.066 103 M CA 1.176 56.188 55.300 -0.480 0.000 1.127 103 M CB -0.478 31.779 32.600 -0.572 0.000 1.379 103 M HN 0.478 nan 8.290 nan 0.000 0.420 104 Y N -0.830 119.421 120.300 -0.083 0.000 2.681 104 Y HA 0.442 4.991 4.550 -0.002 0.000 0.347 104 Y C -2.154 173.736 175.900 -0.017 0.000 1.029 104 Y CA -2.676 55.392 58.100 -0.054 0.000 1.279 104 Y CB 0.744 39.162 38.460 -0.070 0.000 1.096 104 Y HN 0.143 nan 8.280 nan 0.000 0.580 105 P HA -0.111 nan 4.420 nan 0.000 0.217 105 P C 1.460 178.836 177.300 0.127 0.000 1.151 105 P CA 1.796 64.947 63.100 0.085 0.000 0.828 105 P CB 0.423 32.153 31.700 0.050 0.000 0.788 106 K N -1.059 119.434 120.400 0.156 0.000 2.446 106 K HA 0.572 4.890 4.320 -0.002 0.000 0.203 106 K C 0.826 177.569 176.600 0.238 0.000 1.027 106 K CA 0.374 56.768 56.287 0.177 0.000 1.166 106 K CB -0.827 31.768 32.500 0.158 0.000 0.869 106 K HN 0.263 nan 8.250 nan 0.000 0.504 107 A N 0.240 123.209 122.820 0.249 0.000 2.293 107 A HA 0.560 4.878 4.320 -0.002 0.000 0.302 107 A C -0.447 177.320 177.584 0.305 0.000 1.119 107 A CA -0.446 51.758 52.037 0.278 0.000 0.823 107 A CB 0.224 19.336 19.000 0.187 0.000 1.097 107 A HN 0.575 nan 8.150 nan 0.000 0.491 108 H N 1.288 120.485 119.070 0.213 0.000 2.872 108 H HA 0.378 4.932 4.556 -0.002 0.000 0.273 108 H C -1.014 174.406 175.328 0.153 0.000 1.205 108 H CA -0.516 55.639 56.048 0.179 0.000 1.342 108 H CB -0.207 29.646 29.762 0.152 0.000 1.469 108 H HN 0.425 nan 8.280 nan 0.000 0.487 109 F N 7.117 126.967 119.950 -0.167 0.000 2.471 109 F HA 0.323 4.850 4.527 -0.001 0.000 0.365 109 F C -0.591 175.073 175.800 -0.226 0.000 1.095 109 F CA -0.703 57.211 58.000 -0.144 0.000 1.174 109 F CB -0.361 38.603 39.000 -0.060 0.000 1.105 109 F HN 0.301 nan 8.300 nan 0.000 0.535 110 V N 2.743 122.518 119.914 -0.233 0.000 3.102 110 V HA 0.965 5.084 4.120 -0.002 0.000 0.312 110 V C -0.585 175.321 176.094 -0.313 0.000 1.135 110 V CA -0.330 61.766 62.300 -0.341 0.000 1.022 110 V CB 1.601 33.317 31.823 -0.178 0.000 1.056 110 V HN 0.902 nan 8.190 nan 0.000 0.436 111 T N -0.661 113.752 114.554 -0.235 0.000 2.816 111 T HA 0.626 4.974 4.350 -0.002 0.000 0.299 111 T C 0.349 175.004 174.700 -0.075 0.000 1.230 111 T CA -0.626 61.398 62.100 -0.128 0.000 1.007 111 T CB 1.716 70.487 68.868 -0.162 0.000 1.289 111 T HN 0.498 nan 8.240 nan 0.000 0.508 112 I N -0.754 119.775 120.570 -0.068 0.000 2.364 112 I HA 0.279 4.447 4.170 -0.002 0.000 0.241 112 I C 0.526 176.390 176.117 -0.422 0.000 1.082 112 I CA 0.759 61.904 61.300 -0.260 0.000 1.401 112 I CB -0.697 37.125 38.000 -0.297 0.000 1.126 112 I HN 0.525 nan 8.210 nan 0.000 0.429 113 F N 0.242 120.178 119.950 -0.024 0.000 2.497 113 F HA 0.679 5.204 4.527 -0.003 0.000 0.331 113 F C 0.173 175.873 175.800 -0.165 0.000 1.060 113 F CA -0.826 57.116 58.000 -0.097 0.000 0.989 113 F CB 1.314 40.236 39.000 -0.131 0.000 1.245 113 F HN -0.042 nan 8.300 nan 0.000 0.486 114 A N 1.515 124.283 122.820 -0.086 0.000 2.532 114 A HA 0.559 4.877 4.320 -0.002 0.000 0.296 114 A C -1.127 176.277 177.584 -0.301 0.000 1.058 114 A CA -1.058 50.788 52.037 -0.317 0.000 0.729 114 A CB 1.283 19.814 19.000 -0.783 0.000 1.285 114 A HN 0.695 nan 8.150 nan 0.000 0.396 115 K N 2.124 122.393 120.400 -0.218 0.000 2.148 115 K HA 0.444 4.763 4.320 -0.002 0.000 0.239 115 K C -1.834 174.660 176.600 -0.176 0.000 1.018 115 K CA -1.875 54.310 56.287 -0.170 0.000 0.923 115 K CB 0.780 33.211 32.500 -0.116 0.000 1.117 115 K HN 0.299 nan 8.250 nan 0.000 0.477 116 P HA -0.211 nan 4.420 nan 0.000 0.210 116 P C 1.015 178.264 177.300 -0.086 0.000 1.189 116 P CA 1.560 64.600 63.100 -0.099 0.000 0.920 116 P CB -0.016 31.645 31.700 -0.065 0.000 0.782 117 A N -0.533 122.248 122.820 -0.064 0.000 2.032 117 A HA -0.126 4.193 4.320 -0.002 0.000 0.221 117 A C 2.371 179.926 177.584 -0.049 0.000 1.165 117 A CA 2.198 54.208 52.037 -0.045 0.000 0.645 117 A CB -1.815 17.165 19.000 -0.033 0.000 0.807 117 A HN 0.356 nan 8.150 nan 0.000 0.453 118 G N -1.527 107.227 108.800 -0.076 0.000 2.744 118 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.211 118 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.211 118 G C 1.498 176.322 174.900 -0.127 0.000 1.146 118 G CA 0.602 45.657 45.100 -0.076 0.000 0.787 118 G HN 0.535 nan 8.290 nan 0.000 0.534 119 R N 1.049 121.438 120.500 -0.185 0.000 2.094 119 R HA -0.104 4.234 4.340 -0.002 0.000 0.239 119 R C -0.422 175.818 176.300 -0.100 0.000 1.137 119 R CA 1.754 57.703 56.100 -0.251 0.000 0.943 119 R CB -0.849 29.300 30.300 -0.252 0.000 0.850 119 R HN 0.240 nan 8.270 nan 0.000 0.433 120 P HA -0.088 nan 4.420 nan 0.000 0.231 120 P C 0.554 177.865 177.300 0.019 0.000 1.158 120 P CA 1.098 64.199 63.100 0.001 0.000 0.763 120 P CB 0.037 31.740 31.700 0.004 0.000 0.805 121 L N -2.001 119.231 121.223 0.015 0.000 2.513 121 L HA 0.097 4.436 4.340 -0.002 0.000 0.222 121 L C 0.997 177.927 176.870 0.101 0.000 1.096 121 L CA -0.047 54.837 54.840 0.073 0.000 0.857 121 L CB -0.103 42.019 42.059 0.104 0.000 1.026 121 L HN -0.138 nan 8.230 nan 0.000 0.469 122 V N -4.094 115.802 119.914 -0.031 0.000 2.743 122 V HA 0.276 4.394 4.120 -0.002 0.000 0.301 122 V C 0.605 176.642 176.094 -0.094 0.000 1.057 122 V CA -0.603 61.579 62.300 -0.196 0.000 1.006 122 V CB 1.574 33.132 31.823 -0.441 0.000 1.024 122 V HN 0.047 nan 8.190 nan 0.000 0.473 123 D N 0.894 121.192 120.400 -0.169 0.000 2.249 123 D HA 0.116 4.754 4.640 -0.002 0.000 0.205 123 D C 0.026 176.239 176.300 -0.145 0.000 0.962 123 D CA 1.463 55.365 54.000 -0.163 0.000 0.860 123 D CB 0.472 41.038 40.800 -0.392 0.000 0.955 123 D HN 0.853 nan 8.370 nan 0.000 0.505 124 D N -1.630 118.664 120.400 -0.176 0.000 2.722 124 D HA 0.184 4.822 4.640 -0.002 0.000 0.231 124 D C -1.496 174.759 176.300 -0.075 0.000 1.218 124 D CA -0.649 53.286 54.000 -0.108 0.000 0.753 124 D CB 0.858 41.623 40.800 -0.058 0.000 1.471 124 D HN -0.054 nan 8.370 nan 0.000 0.455 125 Y N -0.129 120.072 120.300 -0.165 0.000 2.829 125 Y HA 0.708 5.257 4.550 -0.002 0.000 0.322 125 Y C -0.675 175.125 175.900 -0.168 0.000 1.357 125 Y CA -0.796 57.191 58.100 -0.188 0.000 1.081 125 Y CB 0.282 38.627 38.460 -0.193 0.000 1.339 125 Y HN 0.069 nan 8.280 nan 0.000 0.469 126 V N -0.506 119.347 119.914 -0.101 0.000 2.950 126 V HA 0.240 4.359 4.120 -0.002 0.000 0.231 126 V C -0.214 175.775 176.094 -0.175 0.000 1.205 126 V CA 0.335 62.492 62.300 -0.238 0.000 1.239 126 V CB 0.860 32.519 31.823 -0.274 0.000 1.050 126 V HN 0.548 nan 8.190 nan 0.000 0.498 127 V N 1.421 121.240 119.914 -0.159 0.000 2.513 127 V HA 0.428 4.546 4.120 -0.002 0.000 0.299 127 V C -0.930 175.215 176.094 0.084 0.000 1.035 127 V CA -0.760 61.480 62.300 -0.099 0.000 0.889 127 V CB 1.713 33.367 31.823 -0.283 0.000 0.988 127 V HN 0.364 nan 8.190 nan 0.000 0.440 128 D N 4.487 124.935 120.400 0.081 0.000 2.277 128 D HA 0.375 5.014 4.640 -0.002 0.000 0.249 128 D C -0.697 175.541 176.300 -0.104 0.000 1.134 128 D CA -0.084 53.919 54.000 0.005 0.000 0.863 128 D CB 1.899 42.729 40.800 0.051 0.000 1.143 128 D HN 0.169 nan 8.370 nan 0.000 0.458 129 I N 3.553 124.029 120.570 -0.157 0.000 2.433 129 I HA 0.266 4.434 4.170 -0.002 0.000 0.292 129 I C -2.278 173.745 176.117 -0.156 0.000 1.001 129 I CA -2.594 58.568 61.300 -0.230 0.000 1.119 129 I CB 1.506 39.330 38.000 -0.293 0.000 1.289 129 I HN -0.075 nan 8.210 nan 0.000 0.438 130 P HA 0.086 nan 4.420 nan 0.000 0.268 130 P C 0.600 177.850 177.300 -0.084 0.000 1.205 130 P CA -0.060 62.992 63.100 -0.081 0.000 0.771 130 P CB 0.740 32.409 31.700 -0.052 0.000 0.858 131 Q N 3.086 122.845 119.800 -0.069 0.000 2.217 131 Q HA -0.228 4.110 4.340 -0.002 0.000 0.209 131 Q C 1.630 177.598 176.000 -0.054 0.000 0.988 131 Q CA 2.669 58.435 55.803 -0.062 0.000 0.878 131 Q CB -1.024 27.684 28.738 -0.049 0.000 0.909 131 Q HN 0.639 nan 8.270 nan 0.000 0.424 132 D N -1.761 118.611 120.400 -0.046 0.000 2.339 132 D HA 0.092 4.730 4.640 -0.002 0.000 0.217 132 D C 0.274 176.549 176.300 -0.041 0.000 1.050 132 D CA 0.567 54.544 54.000 -0.038 0.000 0.856 132 D CB -0.118 40.666 40.800 -0.028 0.000 0.922 132 D HN 0.251 nan 8.370 nan 0.000 0.518 133 T N -0.159 114.362 114.554 -0.054 0.000 2.851 133 T HA 0.427 4.776 4.350 -0.002 0.000 0.298 133 T C 0.136 174.794 174.700 -0.069 0.000 0.977 133 T CA 0.067 62.135 62.100 -0.053 0.000 1.126 133 T CB 0.564 69.392 68.868 -0.066 0.000 0.916 133 T HN 0.523 nan 8.240 nan 0.000 0.529 134 W N 4.479 125.747 121.300 -0.052 0.000 2.316 134 W HA 0.665 5.323 4.660 -0.002 0.000 0.308 134 W C -0.433 176.037 176.519 -0.082 0.000 1.106 134 W CA -1.600 55.705 57.345 -0.066 0.000 1.262 134 W CB -0.534 28.895 29.460 -0.050 0.000 1.233 134 W HN 0.773 nan 8.180 nan 0.000 0.447 135 I N 2.866 123.353 120.570 -0.139 0.000 2.371 135 I HA 0.246 4.414 4.170 -0.002 0.000 0.290 135 I C -0.056 175.934 176.117 -0.211 0.000 1.028 135 I CA -0.612 60.566 61.300 -0.203 0.000 1.345 135 I CB 1.613 39.375 38.000 -0.396 0.000 1.407 135 I HN 0.613 nan 8.210 nan 0.000 0.501 136 E N 6.136 126.206 120.200 -0.217 0.000 2.073 136 E HA 0.162 4.511 4.350 -0.002 0.000 0.269 136 E C -0.815 175.549 176.600 -0.394 0.000 0.917 136 E CA -0.558 55.692 56.400 -0.252 0.000 0.757 136 E CB 0.622 30.208 29.700 -0.191 0.000 1.111 136 E HN 0.311 nan 8.360 nan 0.000 0.410 137 Q N 4.289 123.753 119.800 -0.560 0.000 2.340 137 Q HA 0.130 4.469 4.340 -0.002 0.000 0.249 137 Q C -1.729 173.633 176.000 -1.062 0.000 0.957 137 Q CA -1.832 53.366 55.803 -1.008 0.000 0.882 137 Q CB 0.644 28.423 28.738 -1.598 0.000 1.235 137 Q HN 0.414 nan 8.270 nan 0.000 0.439 138 P HA -0.195 nan 4.420 nan 0.000 0.216 138 P C 0.882 177.715 177.300 -0.777 0.000 1.154 138 P CA 1.735 64.123 63.100 -1.186 0.000 0.865 138 P CB -0.179 30.283 31.700 -2.062 0.000 0.789 139 W N -0.506 120.496 121.300 -0.496 0.000 2.525 139 W HA -0.005 4.655 4.660 -0.001 0.000 0.259 139 W C 0.724 177.248 176.519 0.008 0.000 1.253 139 W CA 0.788 58.104 57.345 -0.048 0.000 1.262 139 W CB -1.641 27.839 29.460 0.033 0.000 1.122 139 W HN -0.095 nan 8.180 nan 0.000 0.607 140 D N 0.254 120.634 120.400 -0.033 0.000 2.349 140 D HA 0.126 4.765 4.640 -0.002 0.000 0.214 140 D C 0.743 177.033 176.300 -0.016 0.000 1.063 140 D CA 0.519 54.536 54.000 0.029 0.000 0.847 140 D CB -0.014 40.769 40.800 -0.028 0.000 0.933 140 D HN 0.246 nan 8.370 nan 0.000 0.513 141 M N -0.589 118.981 119.600 -0.051 0.000 2.852 141 M HA 0.616 5.095 4.480 -0.002 0.000 0.301 141 M C 0.258 176.595 176.300 0.061 0.000 1.229 141 M CA -0.734 54.549 55.300 -0.028 0.000 0.832 141 M CB 2.749 35.288 32.600 -0.102 0.000 1.726 141 M HN -0.154 nan 8.290 nan 0.000 0.497 142 G N -0.292 108.544 108.800 0.060 0.000 2.632 142 G HA2 0.531 4.489 3.960 -0.002 0.000 0.292 142 G HA3 0.531 4.489 3.960 -0.002 0.000 0.292 142 G C -1.884 173.059 174.900 0.072 0.000 1.465 142 G CA -0.656 44.503 45.100 0.098 0.000 0.824 142 G HN 0.498 nan 8.290 nan 0.000 0.509 143 V N 1.347 121.310 119.914 0.081 0.000 2.405 143 V HA 0.520 4.638 4.120 -0.002 0.000 0.264 143 V C 0.709 176.841 176.094 0.063 0.000 1.048 143 V CA -0.140 62.197 62.300 0.061 0.000 0.966 143 V CB 0.116 31.976 31.823 0.062 0.000 1.015 143 V HN 1.075 nan 8.190 nan 0.000 0.477 144 V N 2.419 122.368 119.914 0.058 0.000 3.167 144 V HA 0.661 4.779 4.120 -0.002 0.000 0.310 144 V C -0.563 175.595 176.094 0.107 0.000 1.207 144 V CA -1.280 61.075 62.300 0.091 0.000 1.059 144 V CB 1.946 33.823 31.823 0.091 0.000 1.079 144 V HN 0.498 nan 8.190 nan 0.000 0.446 145 F N 1.489 121.444 119.950 0.009 0.000 2.572 145 F HA 0.589 5.115 4.527 -0.003 0.000 0.370 145 F C -0.110 175.692 175.800 0.003 0.000 1.103 145 F CA 0.361 58.364 58.000 0.006 0.000 1.286 145 F CB 0.802 39.805 39.000 0.005 0.000 1.105 145 F HN 0.410 nan 8.300 nan 0.000 0.583 146 V N 7.638 127.148 119.914 -0.674 0.000 2.443 146 V HA 0.299 4.417 4.120 -0.002 0.000 0.293 146 V C -2.062 173.616 176.094 -0.692 0.000 1.021 146 V CA -1.706 60.330 62.300 -0.440 0.000 0.848 146 V CB 1.355 33.026 31.823 -0.252 0.000 0.998 146 V HN 0.683 nan 8.190 nan 0.000 0.424 147 P HA 0.241 nan 4.420 nan 0.000 0.267 147 P C -2.529 174.694 177.300 -0.129 0.000 1.200 147 P CA -0.719 62.313 63.100 -0.113 0.000 0.772 147 P CB -0.113 31.648 31.700 0.101 0.000 0.855 148 P HA 0.055 nan 4.420 nan 0.000 0.268 148 P C 1.106 178.386 177.300 -0.032 0.000 1.205 148 P CA -0.099 62.967 63.100 -0.057 0.000 0.771 148 P CB 0.204 31.894 31.700 -0.018 0.000 0.858 149 I N 0.307 120.855 120.570 -0.037 0.000 2.335 149 I HA -0.233 3.935 4.170 -0.002 0.000 0.251 149 I C 1.354 177.464 176.117 -0.012 0.000 1.129 149 I CA 1.979 63.264 61.300 -0.025 0.000 1.402 149 I CB -0.828 37.156 38.000 -0.027 0.000 1.069 149 I HN 0.199 nan 8.210 nan 0.000 0.424 150 S N 0.473 116.167 115.700 -0.009 0.000 2.607 150 S HA 0.319 4.788 4.470 -0.002 0.000 0.224 150 S C 1.818 176.422 174.600 0.006 0.000 0.969 150 S CA 0.281 58.480 58.200 -0.002 0.000 0.927 150 S CB -0.128 63.071 63.200 -0.002 0.000 0.772 150 S HN 0.875 nan 8.310 nan 0.000 0.533 151 G N 0.716 109.523 108.800 0.011 0.000 2.284 151 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.261 151 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.261 151 G C 0.351 175.269 174.900 0.030 0.000 0.997 151 G CA 0.590 45.704 45.100 0.023 0.000 0.621 151 G HN 1.071 nan 8.290 nan 0.000 0.534 152 R N 0.000 120.514 120.500 0.023 0.000 2.786 152 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 152 R CA 0.000 56.115 56.100 0.025 0.000 0.921 152 R CB 0.000 30.311 30.300 0.017 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535