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 2gue_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.206 58.200 0.011 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 5.103 126.342 121.223 0.026 0.000 2.360 2 L HA 0.799 5.139 4.340 -0.001 0.000 0.276 2 L C 0.339 177.227 176.870 0.031 0.000 1.121 2 L CA 1.414 56.280 54.840 0.044 0.000 0.845 2 L CB 0.913 43.011 42.059 0.065 0.000 1.143 2 L HN 0.843 nan 8.230 nan 0.000 0.452 3 T N 2.991 117.572 114.554 0.046 0.000 2.653 3 T HA 0.636 4.986 4.350 -0.001 0.000 0.306 3 T C -1.569 173.211 174.700 0.133 0.000 1.426 3 T CA 0.136 62.274 62.100 0.062 0.000 1.008 3 T CB 0.630 69.502 68.868 0.006 0.000 1.692 3 T HN 0.978 nan 8.240 nan 0.000 0.483 4 H N -0.458 118.592 119.070 -0.035 0.000 2.990 4 H HA 0.842 5.398 4.556 -0.001 0.000 0.336 4 H C -0.992 174.307 175.328 -0.047 0.000 1.306 4 H CA -1.084 54.946 56.048 -0.029 0.000 1.118 4 H CB 1.457 31.192 29.762 -0.044 0.000 1.856 4 H HN 0.664 nan 8.280 nan 0.000 0.538 5 R N 1.287 121.705 120.500 -0.137 0.000 2.548 5 R HA 0.332 4.671 4.340 -0.001 0.000 0.280 5 R C -1.456 174.668 176.300 -0.294 0.000 1.061 5 R CA -0.920 54.978 56.100 -0.336 0.000 0.915 5 R CB 1.663 31.780 30.300 -0.305 0.000 1.210 5 R HN 0.739 nan 8.270 nan 0.000 0.442 6 K N 3.670 123.826 120.400 -0.407 0.000 2.234 6 K HA 0.323 4.643 4.320 -0.001 0.000 0.282 6 K C -1.007 175.245 176.600 -0.580 0.000 1.039 6 K CA -0.088 56.026 56.287 -0.288 0.000 0.928 6 K CB 0.862 33.276 32.500 -0.143 0.000 1.039 6 K HN 0.236 nan 8.250 nan 0.000 0.470 7 F N 0.417 120.360 119.950 -0.013 0.000 2.561 7 F HA 0.538 5.065 4.527 -0.001 0.000 0.321 7 F C 0.979 176.778 175.800 -0.001 0.000 1.065 7 F CA -0.199 57.796 58.000 -0.008 0.000 0.934 7 F CB 2.036 41.034 39.000 -0.004 0.000 1.215 7 F HN 0.800 nan 8.300 nan 0.000 0.471 8 G N 0.620 109.513 108.800 0.155 0.000 2.615 8 G HA2 0.276 4.235 3.960 -0.001 0.000 0.218 8 G HA3 0.276 4.235 3.960 -0.001 0.000 0.218 8 G C -0.133 174.795 174.900 0.047 0.000 1.339 8 G CA -0.523 44.635 45.100 0.095 0.000 0.884 8 G HN 1.227 nan 8.290 nan 0.000 0.559 9 G N -1.929 106.895 108.800 0.040 0.000 2.857 9 G HA2 0.701 4.660 3.960 -0.001 0.000 0.217 9 G HA3 0.701 4.660 3.960 -0.001 0.000 0.217 9 G C 1.214 176.124 174.900 0.017 0.000 1.357 9 G CA 1.066 46.180 45.100 0.023 0.000 1.033 9 G HN 2.057 nan 8.290 nan 0.000 0.571 10 S N -1.414 114.294 115.700 0.014 0.000 2.539 10 S HA 0.389 4.858 4.470 -0.001 0.000 0.221 10 S C 1.070 175.679 174.600 0.015 0.000 0.987 10 S CA 0.372 58.578 58.200 0.009 0.000 0.929 10 S CB 0.228 63.430 63.200 0.004 0.000 0.832 10 S HN 0.851 nan 8.310 nan 0.000 0.492 11 G N 0.445 109.259 108.800 0.024 0.000 2.543 11 G HA2 0.614 4.574 3.960 -0.001 0.000 0.267 11 G HA3 0.614 4.574 3.960 -0.001 0.000 0.267 11 G C 0.561 175.484 174.900 0.039 0.000 1.406 11 G CA -0.235 44.883 45.100 0.029 0.000 1.048 11 G HN 1.293 nan 8.290 nan 0.000 0.548 12 G N -1.622 107.206 108.800 0.046 0.000 2.855 12 G HA2 0.181 4.141 3.960 -0.001 0.000 0.352 12 G HA3 0.181 4.141 3.960 -0.001 0.000 0.352 12 G C -0.064 174.876 174.900 0.067 0.000 1.415 12 G CA 0.065 45.204 45.100 0.065 0.000 0.871 12 G HN 1.617 nan 8.290 nan 0.000 0.543 13 S N 1.111 116.867 115.700 0.093 0.000 2.475 13 S HA 0.710 5.179 4.470 -0.001 0.000 0.298 13 S C -2.233 172.440 174.600 0.122 0.000 1.119 13 S CA -0.953 57.303 58.200 0.093 0.000 1.085 13 S CB 1.768 65.025 63.200 0.096 0.000 1.028 13 S HN 0.810 nan 8.310 nan 0.000 0.489 14 P HA 0.413 nan 4.420 nan 0.000 0.268 14 P C -0.832 176.536 177.300 0.114 0.000 1.205 14 P CA -0.340 62.770 63.100 0.017 0.000 0.771 14 P CB 0.055 31.752 31.700 -0.004 0.000 0.858 15 F N -1.091 118.875 119.950 0.027 0.000 2.603 15 F HA 0.778 5.304 4.527 -0.001 0.000 0.317 15 F C -0.510 175.295 175.800 0.007 0.000 1.066 15 F CA -1.226 56.789 58.000 0.026 0.000 0.941 15 F CB 1.395 40.412 39.000 0.028 0.000 1.291 15 F HN 0.230 nan 8.300 nan 0.000 0.472 16 S N 0.175 116.009 115.700 0.224 0.000 2.532 16 S HA 0.553 5.023 4.470 -0.001 0.000 0.301 16 S C 0.878 175.614 174.600 0.227 0.000 1.083 16 S CA -0.098 58.159 58.200 0.096 0.000 1.025 16 S CB 1.301 64.481 63.200 -0.034 0.000 1.056 16 S HN 1.202 nan 8.310 nan 0.000 0.494 17 G N 2.205 111.100 108.800 0.159 0.000 2.471 17 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.219 17 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.219 17 G C 0.377 175.326 174.900 0.082 0.000 1.125 17 G CA 0.404 45.590 45.100 0.142 0.000 0.775 17 G HN 0.553 nan 8.290 nan 0.000 0.548 18 L N 1.836 123.075 121.223 0.026 0.000 2.268 18 L HA 0.503 4.843 4.340 -0.001 0.000 0.289 18 L C 1.079 177.968 176.870 0.031 0.000 1.064 18 L CA 0.232 55.070 54.840 -0.003 0.000 0.824 18 L CB 1.428 43.422 42.059 -0.108 0.000 1.202 18 L HN 0.047 nan 8.230 nan 0.000 0.433 19 S N 1.077 116.894 115.700 0.194 0.000 2.663 19 S HA 0.306 4.775 4.470 -0.001 0.000 0.247 19 S C 0.429 175.324 174.600 0.492 0.000 1.074 19 S CA 0.270 58.671 58.200 0.335 0.000 0.955 19 S CB 0.035 63.350 63.200 0.192 0.000 0.901 19 S HN 0.708 nan 8.310 nan 0.000 0.505 20 S N 0.553 116.466 115.700 0.354 0.000 2.541 20 S HA 0.787 5.256 4.470 -0.001 0.000 0.271 20 S C -1.498 173.223 174.600 0.201 0.000 1.133 20 S CA -0.870 57.476 58.200 0.244 0.000 0.876 20 S CB 1.403 64.675 63.200 0.119 0.000 1.105 20 S HN 0.343 nan 8.310 nan 0.000 0.470 21 I N 2.027 122.666 120.570 0.115 0.000 2.534 21 I HA 0.741 4.910 4.170 -0.001 0.000 0.288 21 I C -0.107 175.959 176.117 -0.085 0.000 1.077 21 I CA -0.685 60.616 61.300 0.002 0.000 1.051 21 I CB 1.869 39.837 38.000 -0.053 0.000 1.234 21 I HN 0.978 nan 8.210 nan 0.000 0.425 22 A N 5.363 128.191 122.820 0.013 0.000 2.435 22 A HA 0.988 5.308 4.320 -0.001 0.000 0.296 22 A C -0.873 176.787 177.584 0.127 0.000 1.147 22 A CA -0.673 51.429 52.037 0.108 0.000 0.775 22 A CB 2.103 21.142 19.000 0.066 0.000 1.340 22 A HN 0.697 nan 8.150 nan 0.000 0.427 23 V N -2.075 117.918 119.914 0.131 0.000 3.078 23 V HA 0.801 4.920 4.120 -0.001 0.000 0.311 23 V C -0.801 175.265 176.094 -0.047 0.000 1.138 23 V CA -1.128 61.211 62.300 0.065 0.000 1.007 23 V CB 1.848 33.772 31.823 0.168 0.000 1.045 23 V HN 0.893 nan 8.190 nan 0.000 0.432 24 R N 1.980 122.452 120.500 -0.047 0.000 2.387 24 R HA 0.824 5.163 4.340 -0.001 0.000 0.314 24 R C -0.529 175.748 176.300 -0.038 0.000 0.958 24 R CA -0.144 55.925 56.100 -0.052 0.000 0.846 24 R CB 1.848 32.130 30.300 -0.030 0.000 1.147 24 R HN 1.141 nan 8.270 nan 0.000 0.447 25 S N 0.241 115.914 115.700 -0.045 0.000 2.570 25 S HA 0.718 5.187 4.470 -0.001 0.000 0.270 25 S C -0.295 174.283 174.600 -0.036 0.000 1.149 25 S CA -0.454 57.727 58.200 -0.032 0.000 0.837 25 S CB 2.182 65.403 63.200 0.034 0.000 1.124 25 S HN 0.619 nan 8.310 nan 0.000 0.465 26 G N 0.724 109.489 108.800 -0.059 0.000 2.710 26 G HA2 0.387 4.347 3.960 -0.001 0.000 0.198 26 G HA3 0.387 4.347 3.960 -0.001 0.000 0.198 26 G C 0.666 175.574 174.900 0.013 0.000 1.797 26 G CA 0.325 45.408 45.100 -0.027 0.000 0.759 26 G HN 0.705 nan 8.290 nan 0.000 0.808 27 S N -0.277 115.442 115.700 0.031 0.000 2.486 27 S HA 0.304 4.774 4.470 -0.001 0.000 0.220 27 S C 0.050 174.795 174.600 0.241 0.000 1.011 27 S CA 0.439 58.712 58.200 0.121 0.000 0.921 27 S CB -0.122 63.166 63.200 0.147 0.000 0.785 27 S HN 0.514 nan 8.310 nan 0.000 0.517 28 Y N -1.299 118.997 120.300 -0.007 0.000 2.669 28 Y HA 0.749 5.299 4.550 -0.001 0.000 0.335 28 Y C -1.146 174.786 175.900 0.053 0.000 1.116 28 Y CA -2.140 55.968 58.100 0.013 0.000 1.081 28 Y CB -0.140 38.301 38.460 -0.032 0.000 1.297 28 Y HN -0.268 nan 8.280 nan 0.000 0.484 29 L N 2.344 123.666 121.223 0.164 0.000 2.418 29 L HA 0.224 4.564 4.340 -0.001 0.000 0.274 29 L C 0.168 177.074 176.870 0.061 0.000 1.135 29 L CA 0.688 55.586 54.840 0.095 0.000 0.870 29 L CB 0.280 42.437 42.059 0.163 0.000 1.154 29 L HN 0.742 nan 8.230 nan 0.000 0.462 30 D N 1.743 122.138 120.400 -0.008 0.000 2.213 30 D HA 0.273 4.913 4.640 -0.001 0.000 0.205 30 D C 0.266 176.579 176.300 0.021 0.000 0.961 30 D CA 0.984 54.991 54.000 0.012 0.000 0.853 30 D CB 0.298 41.060 40.800 -0.064 0.000 0.967 30 D HN 0.599 nan 8.370 nan 0.000 0.496 31 A N -0.181 122.641 122.820 0.002 0.000 2.605 31 A HA 0.609 4.929 4.320 -0.001 0.000 0.294 31 A C -1.844 175.712 177.584 -0.047 0.000 1.062 31 A CA -0.660 51.335 52.037 -0.070 0.000 0.682 31 A CB 0.971 19.795 19.000 -0.294 0.000 1.278 31 A HN 0.102 nan 8.150 nan 0.000 0.410 32 I N 1.047 121.601 120.570 -0.026 0.000 2.569 32 I HA 0.725 4.894 4.170 -0.001 0.000 0.296 32 I C -1.736 174.374 176.117 -0.012 0.000 1.028 32 I CA -1.209 60.112 61.300 0.036 0.000 1.082 32 I CB 1.567 39.637 38.000 0.117 0.000 1.264 32 I HN 0.480 nan 8.210 nan 0.000 0.429 33 I N 8.291 128.856 120.570 -0.008 0.000 2.382 33 I HA 0.412 4.582 4.170 -0.001 0.000 0.285 33 I C -0.561 175.597 176.117 0.068 0.000 1.007 33 I CA -0.052 61.235 61.300 -0.022 0.000 1.142 33 I CB 1.279 39.249 38.000 -0.050 0.000 1.289 33 I HN 0.315 nan 8.210 nan 0.000 0.453 34 I N 5.402 126.047 120.570 0.126 0.000 2.389 34 I HA 0.309 4.478 4.170 -0.001 0.000 0.288 34 I C -0.364 175.828 176.117 0.125 0.000 0.999 34 I CA -0.699 60.689 61.300 0.147 0.000 1.129 34 I CB 1.276 39.387 38.000 0.185 0.000 1.288 34 I HN 0.522 nan 8.210 nan 0.000 0.444 35 D N 5.733 126.203 120.400 0.116 0.000 2.706 35 D HA -0.225 4.414 4.640 -0.001 0.000 0.230 35 D C 1.169 177.508 176.300 0.065 0.000 1.184 35 D CA 1.628 55.685 54.000 0.096 0.000 0.628 35 D CB -0.971 39.884 40.800 0.093 0.000 1.019 35 D HN 1.133 nan 8.370 nan 0.000 0.415 36 G N -2.626 106.205 108.800 0.052 0.000 2.268 36 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.240 36 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.240 36 G C 0.379 175.286 174.900 0.011 0.000 1.010 36 G CA 0.087 45.205 45.100 0.031 0.000 0.618 36 G HN 0.646 nan 8.290 nan 0.000 0.516 37 V N 1.481 121.392 119.914 -0.004 0.000 2.461 37 V HA 0.493 4.613 4.120 -0.001 0.000 0.275 37 V C 0.487 176.397 176.094 -0.305 0.000 1.047 37 V CA -0.410 61.826 62.300 -0.108 0.000 0.955 37 V CB 1.257 33.041 31.823 -0.064 0.000 0.988 37 V HN 0.470 nan 8.190 nan 0.000 0.471 38 H N 4.884 123.730 119.070 -0.373 0.000 2.668 38 H HA 0.366 4.921 4.556 -0.001 0.000 0.303 38 H C -0.438 174.614 175.328 -0.461 0.000 1.074 38 H CA -0.305 55.567 56.048 -0.294 0.000 1.406 38 H CB 0.296 29.968 29.762 -0.150 0.000 1.442 38 H HN 0.730 nan 8.280 nan 0.000 0.482 39 H N 4.350 123.374 119.070 -0.076 0.000 2.860 39 H HA 0.423 4.978 4.556 -0.001 0.000 0.312 39 H C 0.444 175.777 175.328 0.008 0.000 0.995 39 H CA 0.052 56.123 56.048 0.038 0.000 1.311 39 H CB 1.166 30.948 29.762 0.034 0.000 1.478 39 H HN 1.075 nan 8.280 nan 0.000 0.508 40 G N 1.617 110.539 108.800 0.203 0.000 2.318 40 G HA2 0.038 3.998 3.960 -0.001 0.000 0.367 40 G HA3 0.038 3.998 3.960 -0.001 0.000 0.367 40 G C -0.072 174.931 174.900 0.171 0.000 1.260 40 G CA -0.498 44.684 45.100 0.136 0.000 1.055 40 G HN 0.751 nan 8.290 nan 0.000 0.484 41 G N -1.152 107.671 108.800 0.037 0.000 2.563 41 G HA2 0.582 4.542 3.960 -0.001 0.000 0.283 41 G HA3 0.582 4.542 3.960 -0.001 0.000 0.283 41 G C 1.307 176.237 174.900 0.051 0.000 1.309 41 G CA 1.116 46.183 45.100 -0.056 0.000 1.022 41 G HN 1.808 nan 8.290 nan 0.000 0.501 42 S N -1.113 114.551 115.700 -0.062 0.000 2.548 42 S HA 0.239 4.709 4.470 -0.001 0.000 0.215 42 S C 1.294 175.868 174.600 -0.042 0.000 0.976 42 S CA 0.131 58.304 58.200 -0.046 0.000 0.908 42 S CB 0.142 63.294 63.200 -0.079 0.000 0.781 42 S HN 0.854 nan 8.310 nan 0.000 0.519 43 G N 0.688 109.439 108.800 -0.082 0.000 2.651 43 G HA2 0.507 4.467 3.960 -0.001 0.000 0.260 43 G HA3 0.507 4.467 3.960 -0.001 0.000 0.260 43 G C 0.679 175.551 174.900 -0.047 0.000 1.216 43 G CA -0.066 44.994 45.100 -0.067 0.000 0.913 43 G HN 1.031 nan 8.290 nan 0.000 0.535 44 G N -0.103 108.670 108.800 -0.045 0.000 2.601 44 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.252 44 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.252 44 G C -0.220 174.660 174.900 -0.033 0.000 1.294 44 G CA 0.018 45.089 45.100 -0.049 0.000 0.912 44 G HN 0.925 nan 8.290 nan 0.000 0.574 45 N N -0.356 118.323 118.700 -0.036 0.000 2.321 45 N HA 0.490 5.229 4.740 -0.001 0.000 0.299 45 N C -0.717 174.756 175.510 -0.063 0.000 1.048 45 N CA -0.632 52.396 53.050 -0.036 0.000 0.836 45 N CB 2.140 40.611 38.487 -0.026 0.000 1.269 45 N HN 0.582 nan 8.380 nan 0.000 0.486 46 L N 2.246 123.434 121.223 -0.057 0.000 2.315 46 L HA 0.190 4.529 4.340 -0.001 0.000 0.283 46 L C 0.774 177.562 176.870 -0.135 0.000 1.089 46 L CA -0.048 54.747 54.840 -0.075 0.000 0.833 46 L CB 0.174 42.217 42.059 -0.028 0.000 1.170 46 L HN 0.610 nan 8.230 nan 0.000 0.442 47 S N 5.619 121.169 115.700 -0.250 0.000 2.608 47 S HA 0.565 5.035 4.470 -0.001 0.000 0.261 47 S C -2.353 172.154 174.600 -0.156 0.000 1.314 47 S CA -1.032 56.905 58.200 -0.439 0.000 0.992 47 S CB 0.135 62.739 63.200 -0.993 0.000 0.935 47 S HN 0.579 nan 8.310 nan 0.000 0.564 48 P HA 0.230 nan 4.420 nan 0.000 0.270 48 P C -0.521 176.865 177.300 0.142 0.000 1.223 48 P CA -0.247 62.882 63.100 0.048 0.000 0.785 48 P CB 0.053 31.809 31.700 0.094 0.000 0.923 49 T N 2.319 116.937 114.554 0.107 0.000 2.832 49 T HA 0.247 4.597 4.350 -0.001 0.000 0.296 49 T C -0.264 174.512 174.700 0.127 0.000 0.968 49 T CA 0.119 62.288 62.100 0.116 0.000 1.107 49 T CB -0.310 68.585 68.868 0.044 0.000 0.916 49 T HN 0.162 nan 8.240 nan 0.000 0.517 50 F N 3.356 123.297 119.950 -0.014 0.000 2.411 50 F HA 0.392 4.919 4.527 -0.001 0.000 0.350 50 F C 0.323 175.981 175.800 -0.237 0.000 1.114 50 F CA -0.337 57.593 58.000 -0.118 0.000 1.135 50 F CB 0.744 39.624 39.000 -0.200 0.000 1.120 50 F HN 0.384 nan 8.300 nan 0.000 0.495 51 T N 7.213 121.363 114.554 -0.674 0.000 2.809 51 T HA 0.383 4.733 4.350 -0.001 0.000 0.284 51 T C -0.732 173.687 174.700 -0.468 0.000 0.992 51 T CA -0.281 61.606 62.100 -0.355 0.000 0.957 51 T CB 0.331 69.094 68.868 -0.176 0.000 0.942 51 T HN 0.243 nan 8.240 nan 0.000 0.439 52 F N 2.024 121.979 119.950 0.009 0.000 2.443 52 F HA 0.497 5.024 4.527 -0.001 0.000 0.353 52 F C 1.470 177.291 175.800 0.036 0.000 1.101 52 F CA -0.196 57.874 58.000 0.116 0.000 1.226 52 F CB 0.591 39.718 39.000 0.212 0.000 1.140 52 F HN 0.656 nan 8.300 nan 0.000 0.557 53 G N 1.325 110.239 108.800 0.191 0.000 2.599 53 G HA2 0.237 4.196 3.960 -0.001 0.000 0.264 53 G HA3 0.237 4.196 3.960 -0.001 0.000 0.264 53 G C -0.429 174.571 174.900 0.167 0.000 1.200 53 G CA -0.762 44.410 45.100 0.121 0.000 0.896 53 G HN 0.603 nan 8.290 nan 0.000 0.536 54 S N -0.566 115.207 115.700 0.122 0.000 2.593 54 S HA 0.321 4.790 4.470 -0.001 0.000 0.300 54 S C 1.588 176.266 174.600 0.131 0.000 1.267 54 S CA 1.061 59.336 58.200 0.124 0.000 1.065 54 S CB 0.450 63.706 63.200 0.093 0.000 0.807 54 S HN 1.964 nan 8.310 nan 0.000 0.499 55 G N 2.227 111.115 108.800 0.147 0.000 2.180 55 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.263 55 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.263 55 G C -0.094 174.920 174.900 0.189 0.000 0.989 55 G CA 0.731 45.929 45.100 0.165 0.000 0.692 55 G HN 0.749 nan 8.290 nan 0.000 0.526 56 E N -0.225 120.092 120.200 0.195 0.000 2.204 56 E HA 0.694 5.043 4.350 -0.001 0.000 0.276 56 E C -0.015 176.713 176.600 0.213 0.000 0.974 56 E CA -1.203 55.291 56.400 0.157 0.000 0.815 56 E CB 0.768 30.643 29.700 0.292 0.000 1.119 56 E HN 0.599 nan 8.360 nan 0.000 0.393 57 Y N 0.667 121.056 120.300 0.148 0.000 2.670 57 Y HA 0.483 5.032 4.550 -0.001 0.000 0.334 57 Y C -0.937 174.972 175.900 0.015 0.000 1.185 57 Y CA -1.356 56.681 58.100 -0.104 0.000 1.053 57 Y CB 0.456 38.846 38.460 -0.116 0.000 1.298 57 Y HN 0.288 nan 8.280 nan 0.000 0.459 58 I N 2.453 123.048 120.570 0.042 0.000 2.452 58 I HA 0.134 4.303 4.170 -0.001 0.000 0.287 58 I C 0.677 176.903 176.117 0.181 0.000 1.079 58 I CA 0.211 61.525 61.300 0.023 0.000 1.387 58 I CB 1.333 39.181 38.000 -0.253 0.000 1.404 58 I HN 0.849 nan 8.210 nan 0.000 0.522 59 S N 3.605 119.399 115.700 0.156 0.000 2.492 59 S HA 0.221 4.690 4.470 -0.001 0.000 0.218 59 S C 0.345 175.023 174.600 0.131 0.000 1.016 59 S CA -0.237 58.085 58.200 0.203 0.000 0.916 59 S CB -0.062 63.231 63.200 0.154 0.000 0.791 59 S HN 0.726 nan 8.310 nan 0.000 0.513 60 N N -0.080 118.682 118.700 0.103 0.000 2.331 60 N HA 0.680 5.419 4.740 -0.001 0.000 0.280 60 N C -1.646 173.926 175.510 0.103 0.000 1.155 60 N CA -0.372 52.723 53.050 0.075 0.000 0.822 60 N CB 2.175 40.708 38.487 0.076 0.000 1.619 60 N HN 0.193 nan 8.380 nan 0.000 0.476 61 M N 1.157 120.796 119.600 0.064 0.000 2.294 61 M HA 0.345 4.824 4.480 -0.001 0.000 0.280 61 M C -1.879 174.454 176.300 0.055 0.000 1.085 61 M CA -0.246 55.118 55.300 0.106 0.000 0.969 61 M CB 1.851 34.479 32.600 0.046 0.000 1.770 61 M HN 0.491 nan 8.290 nan 0.000 0.485 62 T N 5.562 120.163 114.554 0.079 0.000 2.779 62 T HA 0.659 5.009 4.350 -0.001 0.000 0.280 62 T C -0.600 174.140 174.700 0.067 0.000 0.987 62 T CA -0.387 61.740 62.100 0.046 0.000 0.966 62 T CB 0.894 69.778 68.868 0.027 0.000 0.933 62 T HN 0.501 nan 8.240 nan 0.000 0.442 63 I N 3.290 123.890 120.570 0.050 0.000 2.406 63 I HA 0.440 4.610 4.170 -0.001 0.000 0.290 63 I C 0.266 176.413 176.117 0.051 0.000 0.999 63 I CA -0.918 60.421 61.300 0.066 0.000 1.124 63 I CB 1.734 39.769 38.000 0.058 0.000 1.289 63 I HN 0.334 nan 8.210 nan 0.000 0.441 64 R N 4.172 124.709 120.500 0.062 0.000 2.428 64 R HA 0.712 5.052 4.340 -0.001 0.000 0.294 64 R C -0.565 175.776 176.300 0.069 0.000 1.000 64 R CA -0.521 55.611 56.100 0.054 0.000 0.960 64 R CB 1.900 32.229 30.300 0.049 0.000 1.076 64 R HN 0.787 nan 8.270 nan 0.000 0.475 65 S N -0.221 115.511 115.700 0.052 0.000 2.565 65 S HA 0.723 5.193 4.470 -0.001 0.000 0.269 65 S C -0.376 174.240 174.600 0.026 0.000 1.153 65 S CA -0.369 57.864 58.200 0.056 0.000 0.835 65 S CB 2.142 65.374 63.200 0.053 0.000 1.122 65 S HN 0.690 nan 8.310 nan 0.000 0.462 66 G N 0.528 109.337 108.800 0.014 0.000 3.009 66 G HA2 0.366 4.325 3.960 -0.001 0.000 0.183 66 G HA3 0.366 4.325 3.960 -0.001 0.000 0.183 66 G C -0.419 174.435 174.900 -0.076 0.000 1.613 66 G CA 0.016 45.101 45.100 -0.026 0.000 0.910 66 G HN 0.584 nan 8.290 nan 0.000 0.785 67 D N -0.435 119.879 120.400 -0.143 0.000 2.289 67 D HA 0.214 4.853 4.640 -0.001 0.000 0.207 67 D C -0.206 175.782 176.300 -0.520 0.000 0.966 67 D CA 0.738 54.536 54.000 -0.338 0.000 0.868 67 D CB 0.253 40.774 40.800 -0.465 0.000 0.943 67 D HN 0.194 nan 8.370 nan 0.000 0.514 68 Y N -0.160 120.119 120.300 -0.035 0.000 2.598 68 Y HA 0.344 4.893 4.550 -0.001 0.000 0.340 68 Y C 0.487 176.431 175.900 0.074 0.000 1.038 68 Y CA -1.361 56.764 58.100 0.042 0.000 1.100 68 Y CB 1.171 39.645 38.460 0.024 0.000 1.281 68 Y HN -0.293 nan 8.280 nan 0.000 0.488 69 I N 2.520 123.269 120.570 0.299 0.000 2.533 69 I HA -0.011 4.159 4.170 -0.001 0.000 0.284 69 I C 0.172 176.446 176.117 0.262 0.000 1.109 69 I CA 0.353 61.788 61.300 0.226 0.000 1.412 69 I CB 0.576 38.696 38.000 0.199 0.000 1.396 69 I HN 0.745 nan 8.210 nan 0.000 0.543 70 D N 3.751 124.269 120.400 0.196 0.000 2.431 70 D HA 0.063 4.703 4.640 -0.001 0.000 0.227 70 D C 0.571 176.967 176.300 0.161 0.000 1.030 70 D CA 0.686 54.806 54.000 0.200 0.000 0.897 70 D CB 0.791 41.673 40.800 0.138 0.000 1.058 70 D HN 0.503 nan 8.370 nan 0.000 0.500 71 N N 0.224 119.004 118.700 0.134 0.000 2.446 71 N HA 0.309 5.048 4.740 -0.001 0.000 0.272 71 N C -1.806 173.780 175.510 0.128 0.000 1.127 71 N CA -0.295 52.823 53.050 0.114 0.000 0.896 71 N CB 2.245 40.773 38.487 0.068 0.000 1.658 71 N HN -0.177 nan 8.380 nan 0.000 0.483 72 I N 1.528 122.193 120.570 0.158 0.000 2.545 72 I HA 0.375 4.544 4.170 -0.001 0.000 0.292 72 I C -0.110 176.098 176.117 0.152 0.000 1.040 72 I CA -0.566 60.856 61.300 0.203 0.000 1.068 72 I CB 2.059 40.257 38.000 0.330 0.000 1.251 72 I HN 0.556 nan 8.210 nan 0.000 0.424 73 S N 5.381 121.155 115.700 0.123 0.000 2.569 73 S HA 0.879 5.349 4.470 -0.001 0.000 0.280 73 S C -0.938 173.763 174.600 0.169 0.000 1.111 73 S CA -0.633 57.582 58.200 0.026 0.000 0.887 73 S CB 2.244 65.397 63.200 -0.079 0.000 1.095 73 S HN 0.537 nan 8.310 nan 0.000 0.476 74 F N -0.847 119.169 119.950 0.110 0.000 2.645 74 F HA 0.916 5.443 4.527 -0.000 0.000 0.310 74 F C -0.849 174.940 175.800 -0.017 0.000 1.102 74 F CA -1.023 57.000 58.000 0.039 0.000 0.952 74 F CB 1.115 40.137 39.000 0.037 0.000 1.326 74 F HN 0.705 nan 8.300 nan 0.000 0.456 75 E N 0.781 121.159 120.200 0.297 0.000 2.227 75 E HA 0.582 4.932 4.350 -0.001 0.000 0.268 75 E C -0.773 175.974 176.600 0.245 0.000 0.907 75 E CA -0.581 55.934 56.400 0.192 0.000 0.786 75 E CB 1.914 31.673 29.700 0.099 0.000 1.191 75 E HN 0.911 nan 8.360 nan 0.000 0.411 76 T N 0.840 115.507 114.554 0.188 0.000 2.927 76 T HA 0.206 4.556 4.350 -0.001 0.000 0.281 76 T C 1.120 175.810 174.700 -0.016 0.000 0.998 76 T CA -0.434 61.739 62.100 0.122 0.000 1.019 76 T CB 0.789 69.804 68.868 0.245 0.000 1.061 76 T HN 0.563 nan 8.240 nan 0.000 0.518 77 N N 1.244 119.796 118.700 -0.247 0.000 2.430 77 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 77 N C 1.110 176.555 175.510 -0.108 0.000 1.032 77 N CA 1.124 54.010 53.050 -0.273 0.000 0.893 77 N CB -0.609 37.476 38.487 -0.669 0.000 0.957 77 N HN 0.736 nan 8.380 nan 0.000 0.442 78 M N -0.756 118.820 119.600 -0.039 0.000 2.475 78 M HA 0.270 4.750 4.480 -0.001 0.000 0.261 78 M C 0.718 177.049 176.300 0.052 0.000 1.177 78 M CA 0.203 55.514 55.300 0.019 0.000 0.979 78 M CB 0.503 33.132 32.600 0.048 0.000 1.482 78 M HN 0.273 nan 8.290 nan 0.000 0.484 79 G N 1.720 110.551 108.800 0.051 0.000 2.143 79 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 79 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 79 G C -0.059 174.889 174.900 0.081 0.000 0.991 79 G CA -0.138 44.995 45.100 0.055 0.000 0.689 79 G HN 0.473 nan 8.290 nan 0.000 0.522 80 R N -0.077 120.504 120.500 0.135 0.000 2.486 80 R HA 0.660 5.000 4.340 -0.001 0.000 0.286 80 R C 0.078 176.438 176.300 0.100 0.000 0.999 80 R CA -0.705 55.508 56.100 0.187 0.000 0.993 80 R CB 0.876 31.413 30.300 0.395 0.000 1.084 80 R HN 0.093 nan 8.270 nan 0.000 0.487 81 R N 2.185 122.710 120.500 0.043 0.000 2.494 81 R HA 0.337 4.676 4.340 -0.001 0.000 0.305 81 R C -1.041 175.137 176.300 -0.203 0.000 0.959 81 R CA -0.723 55.314 56.100 -0.105 0.000 0.864 81 R CB 1.487 31.730 30.300 -0.096 0.000 1.159 81 R HN 0.479 nan 8.270 nan 0.000 0.446 82 F N 1.304 120.809 119.950 -0.743 0.000 2.458 82 F HA 0.502 5.029 4.527 -0.000 0.000 0.336 82 F C 0.764 176.223 175.800 -0.568 0.000 1.114 82 F CA 0.575 58.102 58.000 -0.787 0.000 0.987 82 F CB 1.393 39.350 39.000 -1.739 0.000 1.130 82 F HN 0.862 nan 8.300 nan 0.000 0.458 83 G N 5.160 113.294 108.800 -1.110 0.000 2.601 83 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 83 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 83 G C -2.749 171.736 174.900 -0.692 0.000 1.294 83 G CA -0.735 43.649 45.100 -1.193 0.000 0.912 83 G HN 0.660 nan 8.290 nan 0.000 0.574 84 P HA 0.450 nan 4.420 nan 0.000 0.268 84 P C -0.940 176.001 177.300 -0.598 0.000 1.204 84 P CA 0.366 63.227 63.100 -0.398 0.000 0.768 84 P CB 0.164 31.731 31.700 -0.221 0.000 0.842 85 Y N 1.760 121.942 120.300 -0.197 0.000 2.331 85 Y HA 0.632 5.181 4.550 -0.001 0.000 0.334 85 Y C 1.051 176.921 175.900 -0.049 0.000 0.960 85 Y CA 0.253 58.260 58.100 -0.156 0.000 1.130 85 Y CB 1.997 40.327 38.460 -0.215 0.000 1.164 85 Y HN 0.782 nan 8.280 nan 0.000 0.458 86 G N 1.067 109.933 108.800 0.110 0.000 2.260 86 G HA2 0.325 4.284 3.960 -0.001 0.000 0.250 86 G HA3 0.325 4.284 3.960 -0.001 0.000 0.250 86 G C -0.397 174.544 174.900 0.067 0.000 1.340 86 G CA -0.429 44.729 45.100 0.098 0.000 1.056 86 G HN 0.883 nan 8.290 nan 0.000 0.471 87 G N -1.106 107.746 108.800 0.087 0.000 2.535 87 G HA2 0.602 4.562 3.960 -0.001 0.000 0.303 87 G HA3 0.602 4.562 3.960 -0.001 0.000 0.303 87 G C 1.080 176.009 174.900 0.048 0.000 1.237 87 G CA 1.095 46.237 45.100 0.071 0.000 0.986 87 G HN 1.795 nan 8.290 nan 0.000 0.494 88 S N -1.287 114.433 115.700 0.034 0.000 2.539 88 S HA 0.355 4.824 4.470 -0.001 0.000 0.221 88 S C 1.105 175.717 174.600 0.020 0.000 0.987 88 S CA 0.160 58.372 58.200 0.019 0.000 0.929 88 S CB 0.399 63.603 63.200 0.007 0.000 0.832 88 S HN 0.854 nan 8.310 nan 0.000 0.492 89 G N 0.711 109.527 108.800 0.028 0.000 2.509 89 G HA2 0.590 4.549 3.960 -0.001 0.000 0.269 89 G HA3 0.590 4.549 3.960 -0.001 0.000 0.269 89 G C 0.644 175.557 174.900 0.022 0.000 1.416 89 G CA -0.175 44.936 45.100 0.019 0.000 1.052 89 G HN 1.149 nan 8.290 nan 0.000 0.542 90 G N -1.334 107.473 108.800 0.012 0.000 2.749 90 G HA2 0.085 4.044 3.960 -0.001 0.000 0.242 90 G HA3 0.085 4.044 3.960 -0.001 0.000 0.242 90 G C 0.085 174.991 174.900 0.010 0.000 1.364 90 G CA 0.191 45.297 45.100 0.011 0.000 0.888 90 G HN 1.607 nan 8.290 nan 0.000 0.566 91 S N -0.306 115.400 115.700 0.009 0.000 2.549 91 S HA 0.793 5.263 4.470 -0.001 0.000 0.297 91 S C 0.428 175.035 174.600 0.013 0.000 1.115 91 S CA 0.124 58.328 58.200 0.007 0.000 1.059 91 S CB 1.930 65.131 63.200 0.002 0.000 1.046 91 S HN 1.957 nan 8.310 nan 0.000 0.506 92 A N 2.501 125.327 122.820 0.010 0.000 2.309 92 A HA 0.660 4.980 4.320 -0.001 0.000 0.298 92 A C -0.201 177.387 177.584 0.007 0.000 1.165 92 A CA -0.731 51.313 52.037 0.011 0.000 0.821 92 A CB -0.014 18.991 19.000 0.008 0.000 1.102 92 A HN 0.907 nan 8.150 nan 0.000 0.500 93 N N 0.347 119.051 118.700 0.007 0.000 2.397 93 N HA 0.487 5.227 4.740 -0.001 0.000 0.291 93 N C -1.469 174.036 175.510 -0.009 0.000 1.065 93 N CA -0.385 52.664 53.050 -0.002 0.000 0.884 93 N CB 2.285 40.770 38.487 -0.003 0.000 1.551 93 N HN 0.554 nan 8.380 nan 0.000 0.487 94 T N 2.116 116.660 114.554 -0.016 0.000 2.829 94 T HA 0.429 4.779 4.350 -0.001 0.000 0.280 94 T C -0.414 174.255 174.700 -0.052 0.000 0.999 94 T CA -0.478 61.608 62.100 -0.023 0.000 0.983 94 T CB 0.956 69.820 68.868 -0.006 0.000 0.968 94 T HN 0.149 nan 8.240 nan 0.000 0.446 95 L N 2.839 124.008 121.223 -0.091 0.000 2.282 95 L HA 0.590 4.929 4.340 -0.001 0.000 0.288 95 L C 0.112 176.941 176.870 -0.069 0.000 1.033 95 L CA -0.457 54.288 54.840 -0.158 0.000 0.807 95 L CB 1.324 43.164 42.059 -0.364 0.000 1.209 95 L HN 0.613 nan 8.230 nan 0.000 0.423 96 S N 2.127 117.812 115.700 -0.024 0.000 2.568 96 S HA 0.392 4.862 4.470 -0.001 0.000 0.293 96 S C -0.016 174.627 174.600 0.071 0.000 1.089 96 S CA -0.766 57.452 58.200 0.029 0.000 0.945 96 S CB 1.762 64.983 63.200 0.034 0.000 1.077 96 S HN 0.738 nan 8.310 nan 0.000 0.485 97 N N 0.326 119.095 118.700 0.116 0.000 2.738 97 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 97 N C -0.401 175.269 175.510 0.266 0.000 1.047 97 N CA 0.892 54.058 53.050 0.194 0.000 0.707 97 N CB -1.108 37.482 38.487 0.170 0.000 0.937 97 N HN 0.621 nan 8.380 nan 0.000 0.545 98 V N -2.421 117.629 119.914 0.227 0.000 3.166 98 V HA 0.730 4.849 4.120 -0.001 0.000 0.317 98 V C 0.142 176.406 176.094 0.283 0.000 1.136 98 V CA -0.777 61.636 62.300 0.188 0.000 1.035 98 V CB 2.634 34.491 31.823 0.057 0.000 1.110 98 V HN 0.192 nan 8.190 nan 0.000 0.450 99 K N 1.367 121.852 120.400 0.141 0.000 2.545 99 K HA 0.623 4.943 4.320 -0.001 0.000 0.252 99 K C -1.544 175.069 176.600 0.022 0.000 0.948 99 K CA -0.609 55.713 56.287 0.059 0.000 0.827 99 K CB 2.089 34.440 32.500 -0.248 0.000 1.128 99 K HN 0.705 nan 8.250 nan 0.000 0.429 100 V N 6.469 126.399 119.914 0.027 0.000 2.521 100 V HA 0.020 4.139 4.120 -0.001 0.000 0.286 100 V C 1.352 177.411 176.094 -0.060 0.000 1.034 100 V CA -0.210 62.089 62.300 -0.002 0.000 1.045 100 V CB 0.872 32.645 31.823 -0.085 0.000 0.974 100 V HN 0.800 nan 8.190 nan 0.000 0.480 101 I N 2.583 123.149 120.570 -0.007 0.000 2.729 101 I HA 0.165 4.334 4.170 -0.001 0.000 0.256 101 I C 0.725 176.824 176.117 -0.031 0.000 1.115 101 I CA 0.929 62.202 61.300 -0.045 0.000 1.446 101 I CB -0.148 37.829 38.000 -0.038 0.000 1.176 101 I HN 0.674 nan 8.210 nan 0.000 0.446 102 Q N 0.072 119.905 119.800 0.055 0.000 2.418 102 Q HA 0.565 4.905 4.340 -0.001 0.000 0.282 102 Q C -1.592 174.493 176.000 0.142 0.000 1.044 102 Q CA -0.242 55.592 55.803 0.051 0.000 0.813 102 Q CB 2.561 31.272 28.738 -0.044 0.000 1.428 102 Q HN 0.175 nan 8.270 nan 0.000 0.402 103 I N 3.428 124.052 120.570 0.090 0.000 2.411 103 I HA 0.482 4.652 4.170 -0.001 0.000 0.284 103 I C -0.548 175.617 176.117 0.080 0.000 1.012 103 I CA -0.843 60.519 61.300 0.103 0.000 1.119 103 I CB 1.355 39.391 38.000 0.059 0.000 1.261 103 I HN 0.492 nan 8.210 nan 0.000 0.448 104 N N 3.790 122.569 118.700 0.131 0.000 2.563 104 N HA 0.853 5.592 4.740 -0.001 0.000 0.288 104 N C 0.022 175.559 175.510 0.044 0.000 1.246 104 N CA -0.523 52.564 53.050 0.062 0.000 0.946 104 N CB 2.053 40.612 38.487 0.120 0.000 1.213 104 N HN 0.755 nan 8.380 nan 0.000 0.578 105 G N -1.378 107.427 108.800 0.008 0.000 2.427 105 G HA2 0.473 4.433 3.960 -0.001 0.000 0.306 105 G HA3 0.473 4.433 3.960 -0.001 0.000 0.306 105 G C -1.822 173.092 174.900 0.025 0.000 1.280 105 G CA -0.398 44.718 45.100 0.027 0.000 0.837 105 G HN 0.418 nan 8.290 nan 0.000 0.482 106 S N -1.000 114.732 115.700 0.054 0.000 2.541 106 S HA 0.889 5.359 4.470 -0.001 0.000 0.280 106 S C -0.377 174.291 174.600 0.113 0.000 1.112 106 S CA 0.042 58.284 58.200 0.069 0.000 0.925 106 S CB 1.681 64.919 63.200 0.064 0.000 1.067 106 S HN 1.841 nan 8.310 nan 0.000 0.479 107 A N 1.314 124.210 122.820 0.125 0.000 2.520 107 A HA 0.940 5.259 4.320 -0.001 0.000 0.298 107 A C 0.153 177.827 177.584 0.151 0.000 1.051 107 A CA -0.317 51.817 52.037 0.163 0.000 0.690 107 A CB 1.456 20.558 19.000 0.170 0.000 1.281 107 A HN 0.969 nan 8.150 nan 0.000 0.402 108 G N -0.390 108.508 108.800 0.163 0.000 3.259 108 G HA2 0.408 4.367 3.960 -0.001 0.000 0.193 108 G HA3 0.408 4.367 3.960 -0.001 0.000 0.193 108 G C -0.089 174.832 174.900 0.034 0.000 1.457 108 G CA 0.411 45.582 45.100 0.118 0.000 0.771 108 G HN 0.461 nan 8.290 nan 0.000 0.765 109 D N -0.424 119.950 120.400 -0.043 0.000 2.277 109 D HA 0.147 4.786 4.640 -0.001 0.000 0.208 109 D C -0.140 175.743 176.300 -0.694 0.000 0.962 109 D CA 0.981 54.743 54.000 -0.396 0.000 0.865 109 D CB 0.242 40.730 40.800 -0.521 0.000 0.939 109 D HN 0.241 nan 8.370 nan 0.000 0.510 110 Y N -0.868 119.492 120.300 0.100 0.000 2.662 110 Y HA 0.402 4.952 4.550 -0.001 0.000 0.335 110 Y C -0.306 175.708 175.900 0.191 0.000 1.066 110 Y CA -1.383 56.763 58.100 0.077 0.000 1.116 110 Y CB 0.941 39.374 38.460 -0.044 0.000 1.308 110 Y HN -0.338 nan 8.280 nan 0.000 0.502 111 L N 1.705 123.146 121.223 0.362 0.000 2.283 111 L HA 0.337 4.676 4.340 -0.001 0.000 0.287 111 L C -0.252 176.874 176.870 0.428 0.000 1.073 111 L CA 0.273 55.303 54.840 0.316 0.000 0.822 111 L CB 0.235 42.431 42.059 0.228 0.000 1.186 111 L HN 0.675 nan 8.230 nan 0.000 0.436 112 D N 1.039 121.647 120.400 0.346 0.000 2.162 112 D HA 0.065 4.705 4.640 -0.001 0.000 0.205 112 D C 0.007 176.382 176.300 0.124 0.000 0.964 112 D CA 1.265 55.416 54.000 0.252 0.000 0.847 112 D CB 0.338 41.231 40.800 0.156 0.000 0.988 112 D HN 0.621 nan 8.370 nan 0.000 0.480 113 S N -0.898 114.871 115.700 0.114 0.000 2.565 113 S HA 0.625 5.094 4.470 -0.001 0.000 0.269 113 S C -1.435 173.210 174.600 0.075 0.000 1.153 113 S CA -1.075 57.168 58.200 0.072 0.000 0.835 113 S CB 1.443 64.665 63.200 0.037 0.000 1.122 113 S HN 0.026 nan 8.310 nan 0.000 0.462 114 L N 1.324 122.583 121.223 0.060 0.000 2.401 114 L HA 0.644 4.984 4.340 -0.001 0.000 0.266 114 L C -1.478 175.411 176.870 0.033 0.000 0.991 114 L CA -0.640 54.235 54.840 0.057 0.000 0.818 114 L CB 2.163 44.263 42.059 0.069 0.000 1.321 114 L HN 0.757 nan 8.230 nan 0.000 0.413 115 D N 3.308 123.732 120.400 0.039 0.000 2.462 115 D HA 0.366 5.006 4.640 -0.001 0.000 0.245 115 D C -0.892 175.394 176.300 -0.023 0.000 1.122 115 D CA -0.330 53.655 54.000 -0.025 0.000 0.864 115 D CB 1.150 41.964 40.800 0.023 0.000 1.098 115 D HN 0.094 nan 8.370 nan 0.000 0.541 116 I N 4.098 124.626 120.570 -0.070 0.000 2.331 116 I HA 0.239 4.408 4.170 -0.001 0.000 0.292 116 I C -0.272 175.834 176.117 -0.018 0.000 0.998 116 I CA -0.685 60.636 61.300 0.035 0.000 1.267 116 I CB 0.213 38.231 38.000 0.031 0.000 1.386 116 I HN 0.262 nan 8.210 nan 0.000 0.476 117 Y N 7.327 127.703 120.300 0.127 0.000 2.330 117 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 117 Y C -0.058 175.912 175.900 0.116 0.000 1.036 117 Y CA -0.420 57.713 58.100 0.055 0.000 1.125 117 Y CB 1.230 39.678 38.460 -0.020 0.000 1.194 117 Y HN 0.523 nan 8.280 nan 0.000 0.469 118 Y N -0.785 119.510 120.300 -0.009 0.000 2.604 118 Y HA 0.518 5.068 4.550 -0.001 0.000 0.331 118 Y C -1.363 174.442 175.900 -0.157 0.000 1.158 118 Y CA -1.501 56.547 58.100 -0.088 0.000 1.056 118 Y CB 1.103 39.509 38.460 -0.090 0.000 1.330 118 Y HN 0.379 nan 8.280 nan 0.000 0.457 119 E N 2.273 122.382 120.200 -0.152 0.000 2.259 119 E HA 0.146 4.495 4.350 -0.001 0.000 0.281 119 E C -1.260 175.090 176.600 -0.417 0.000 1.027 119 E CA -0.685 55.475 56.400 -0.400 0.000 0.838 119 E CB 1.937 31.329 29.700 -0.513 0.000 1.066 119 E HN 0.645 nan 8.360 nan 0.000 0.401 120 Q N 2.982 122.528 119.800 -0.424 0.000 2.331 120 Q HA 0.223 4.563 4.340 -0.001 0.000 0.257 120 Q C -1.614 174.168 176.000 -0.363 0.000 0.957 120 Q CA -0.223 55.445 55.803 -0.224 0.000 0.923 120 Q CB 0.292 29.009 28.738 -0.034 0.000 1.212 120 Q HN 0.322 nan 8.270 nan 0.000 0.443 121 Y N 0.000 120.337 120.300 0.061 0.000 2.660 121 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 121 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 121 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758