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 2dxc_1_A DATA FIRST_RESID 8 DATA SEQUENCE PVWDRTHHAK MATGIGDPQC FKGMAGKSKF NVGDRVRIKD LPDLFYTRTM DATA SEQUENCE TYTRGATGTI VRLVYESPAA EDEAFGNEEN VEWFYSIVFA QKDLWPEYSD DATA SEQUENCE TFANDTLETE IPERYLEKA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.194 177.300 -0.177 0.000 1.155 8 P CA 0.000 63.006 63.100 -0.156 0.000 0.800 8 P CB 0.000 31.622 31.700 -0.129 0.000 0.726 9 V N -1.206 118.558 119.914 -0.251 0.000 2.513 9 V HA 0.853 4.972 4.120 -0.002 0.000 0.299 9 V C -1.053 174.862 176.094 -0.298 0.000 1.035 9 V CA -0.692 61.515 62.300 -0.154 0.000 0.889 9 V CB 1.743 33.528 31.823 -0.064 0.000 0.988 9 V HN 0.472 nan 8.190 nan 0.000 0.440 10 W N 1.981 123.285 121.300 0.005 0.000 2.391 10 W HA 0.496 5.155 4.660 -0.002 0.000 0.311 10 W C 0.150 176.679 176.519 0.017 0.000 1.087 10 W CA -0.305 57.045 57.345 0.008 0.000 1.209 10 W CB 1.137 30.600 29.460 0.005 0.000 1.273 10 W HN 0.667 nan 8.180 nan 0.000 0.482 11 D N 3.311 123.832 120.400 0.202 0.000 2.342 11 D HA 0.067 4.706 4.640 -0.002 0.000 0.260 11 D C 0.785 177.201 176.300 0.193 0.000 1.278 11 D CA 0.229 54.322 54.000 0.154 0.000 0.910 11 D CB 0.748 41.615 40.800 0.113 0.000 1.079 11 D HN 0.440 nan 8.370 nan 0.000 0.496 12 R N 1.940 122.533 120.500 0.155 0.000 2.359 12 R HA 0.049 4.388 4.340 -0.002 0.000 0.231 12 R C 1.198 177.565 176.300 0.112 0.000 0.913 12 R CA 0.230 56.407 56.100 0.130 0.000 1.075 12 R CB 0.358 30.716 30.300 0.097 0.000 1.087 12 R HN 0.418 nan 8.270 nan 0.000 0.515 13 T N -4.041 110.586 114.554 0.121 0.000 2.975 13 T HA -0.013 4.335 4.350 -0.002 0.000 0.257 13 T C 1.498 176.257 174.700 0.097 0.000 1.003 13 T CA -0.041 62.111 62.100 0.088 0.000 0.932 13 T CB -0.054 68.850 68.868 0.061 0.000 1.087 13 T HN 0.191 nan 8.240 nan 0.000 0.512 14 H N 1.681 120.794 119.070 0.072 0.000 2.265 14 H HA -0.191 4.364 4.556 -0.002 0.000 0.295 14 H C 2.213 177.586 175.328 0.074 0.000 1.084 14 H CA 2.615 58.706 56.048 0.072 0.000 1.261 14 H CB -0.721 29.100 29.762 0.098 0.000 1.360 14 H HN 0.546 nan 8.280 nan 0.000 0.487 15 H N -0.175 118.808 119.070 -0.144 0.000 2.319 15 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 15 H C 2.238 177.452 175.328 -0.190 0.000 1.092 15 H CA 2.181 58.111 56.048 -0.196 0.000 1.302 15 H CB -0.695 29.057 29.762 -0.016 0.000 1.373 15 H HN 0.477 nan 8.280 nan 0.000 0.497 16 A N 0.918 123.666 122.820 -0.120 0.000 1.865 16 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 16 A C 2.269 179.734 177.584 -0.198 0.000 1.191 16 A CA 1.987 53.930 52.037 -0.156 0.000 0.623 16 A CB -0.472 18.501 19.000 -0.044 0.000 0.826 16 A HN 0.529 nan 8.150 nan 0.000 0.444 17 K N -0.986 119.320 120.400 -0.157 0.000 2.152 17 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 17 K C 2.122 178.598 176.600 -0.206 0.000 1.048 17 K CA 1.755 57.957 56.287 -0.142 0.000 0.933 17 K CB -0.290 32.158 32.500 -0.088 0.000 0.721 17 K HN 0.721 nan 8.250 nan 0.000 0.447 18 M N -0.319 119.088 119.600 -0.323 0.000 2.287 18 M HA 0.011 4.490 4.480 -0.002 0.000 0.266 18 M C 1.808 177.876 176.300 -0.387 0.000 1.079 18 M CA 1.530 56.611 55.300 -0.364 0.000 1.146 18 M CB 0.203 32.500 32.600 -0.504 0.000 1.374 18 M HN 0.069 nan 8.290 nan 0.000 0.435 19 A N -0.188 122.349 122.820 -0.471 0.000 2.252 19 A HA 0.223 4.542 4.320 -0.002 0.000 0.213 19 A C 0.780 178.192 177.584 -0.285 0.000 1.188 19 A CA 0.059 51.833 52.037 -0.438 0.000 0.863 19 A CB -0.489 18.141 19.000 -0.617 0.000 0.893 19 A HN 0.432 nan 8.150 nan 0.000 0.495 20 T N 0.672 115.086 114.554 -0.233 0.000 2.908 20 T HA 0.381 4.729 4.350 -0.002 0.000 0.301 20 T C 1.447 176.071 174.700 -0.127 0.000 1.019 20 T CA 1.282 63.289 62.100 -0.154 0.000 1.152 20 T CB 0.492 69.288 68.868 -0.119 0.000 0.966 20 T HN 1.329 nan 8.240 nan 0.000 0.540 21 G N 2.709 111.447 108.800 -0.103 0.000 2.184 21 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.264 21 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.264 21 G C 0.715 175.561 174.900 -0.091 0.000 0.975 21 G CA 0.315 45.365 45.100 -0.083 0.000 0.642 21 G HN 0.629 nan 8.290 nan 0.000 0.536 22 I N -0.203 120.295 120.570 -0.120 0.000 3.673 22 I HA 0.460 4.629 4.170 -0.002 0.000 0.281 22 I C 1.576 177.614 176.117 -0.133 0.000 1.182 22 I CA 1.753 62.977 61.300 -0.127 0.000 1.391 22 I CB -0.773 37.129 38.000 -0.163 0.000 1.383 22 I HN 1.415 nan 8.210 nan 0.000 0.456 23 G N 1.852 110.554 108.800 -0.164 0.000 2.612 23 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.686 23 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.686 23 G C -1.378 173.408 174.900 -0.189 0.000 1.274 23 G CA -0.522 44.490 45.100 -0.148 0.000 0.849 23 G HN 0.223 nan 8.290 nan 0.000 0.595 24 D N 0.228 120.546 120.400 -0.136 0.000 2.629 24 D HA 0.631 5.270 4.640 -0.002 0.000 0.250 24 D C -0.797 175.425 176.300 -0.130 0.000 1.126 24 D CA -1.680 52.258 54.000 -0.104 0.000 0.852 24 D CB 1.956 42.775 40.800 0.032 0.000 1.335 24 D HN 0.213 nan 8.370 nan 0.000 0.518 25 P HA 0.045 nan 4.420 nan 0.000 0.253 25 P C 0.638 177.898 177.300 -0.066 0.000 1.260 25 P CA 0.179 63.240 63.100 -0.065 0.000 0.800 25 P CB 0.716 32.232 31.700 -0.306 0.000 1.162 26 Q N 0.310 120.035 119.800 -0.125 0.000 2.197 26 Q HA -0.166 4.172 4.340 -0.002 0.000 0.207 26 Q C 2.300 178.197 176.000 -0.171 0.000 0.984 26 Q CA 2.154 57.891 55.803 -0.110 0.000 0.869 26 Q CB -1.443 27.234 28.738 -0.102 0.000 0.906 26 Q HN 0.544 nan 8.270 nan 0.000 0.426 27 C N -1.457 117.645 119.300 -0.330 0.000 2.430 27 C HA 0.012 4.471 4.460 -0.002 0.000 0.288 27 C C 1.571 176.250 174.990 -0.519 0.000 1.448 27 C CA -0.251 58.479 59.018 -0.480 0.000 1.784 27 C CB -1.374 25.953 27.740 -0.687 0.000 1.776 27 C HN 0.260 nan 8.230 nan 0.000 0.547 28 F N 1.060 120.960 119.950 -0.083 0.000 2.695 28 F HA 0.323 4.849 4.527 -0.002 0.000 0.303 28 F C 1.273 177.010 175.800 -0.104 0.000 1.091 28 F CA -0.618 57.337 58.000 -0.075 0.000 1.300 28 F CB -0.380 38.577 39.000 -0.072 0.000 1.071 28 F HN 0.116 nan 8.300 nan 0.000 0.578 29 K N 0.761 121.170 120.400 0.015 0.000 2.511 29 K HA 0.238 4.557 4.320 -0.002 0.000 0.280 29 K C 1.373 177.963 176.600 -0.018 0.000 1.008 29 K CA 1.192 57.461 56.287 -0.029 0.000 1.050 29 K CB 0.020 32.509 32.500 -0.019 0.000 0.889 29 K HN 0.446 nan 8.250 nan 0.000 0.484 30 G N 3.944 112.719 108.800 -0.042 0.000 2.253 30 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.251 30 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.251 30 G C 0.775 175.684 174.900 0.015 0.000 0.998 30 G CA 0.518 45.627 45.100 0.015 0.000 0.621 30 G HN 0.656 nan 8.290 nan 0.000 0.524 31 M N 0.562 120.163 119.600 0.001 0.000 2.557 31 M HA 0.281 4.759 4.480 -0.002 0.000 0.259 31 M C 2.592 178.894 176.300 0.004 0.000 1.086 31 M CA 1.406 56.725 55.300 0.031 0.000 1.096 31 M CB 0.045 32.700 32.600 0.092 0.000 1.424 31 M HN 0.485 nan 8.290 nan 0.000 0.488 32 A N 0.345 123.117 122.820 -0.080 0.000 2.178 32 A HA 0.460 4.778 4.320 -0.002 0.000 0.211 32 A C 1.415 179.070 177.584 0.118 0.000 1.157 32 A CA 0.765 52.763 52.037 -0.065 0.000 0.780 32 A CB -0.491 18.274 19.000 -0.392 0.000 0.828 32 A HN 0.542 nan 8.150 nan 0.000 0.476 33 G N -0.163 108.729 108.800 0.154 0.000 2.525 33 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 33 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 33 G C -0.263 174.856 174.900 0.364 0.000 1.238 33 G CA -0.066 45.159 45.100 0.208 0.000 0.926 33 G HN 0.377 nan 8.290 nan 0.000 0.574 34 K N 1.447 121.989 120.400 0.236 0.000 2.298 34 K HA 0.461 4.779 4.320 -0.002 0.000 0.280 34 K C 1.089 177.772 176.600 0.138 0.000 1.032 34 K CA 0.534 56.921 56.287 0.167 0.000 0.958 34 K CB 0.863 33.398 32.500 0.058 0.000 0.978 34 K HN 1.036 nan 8.250 nan 0.000 0.472 35 S N 1.897 117.517 115.700 -0.132 0.000 2.564 35 S HA 0.111 4.579 4.470 -0.002 0.000 0.278 35 S C 1.025 175.534 174.600 -0.152 0.000 1.333 35 S CA -0.406 57.590 58.200 -0.340 0.000 1.048 35 S CB 1.480 64.129 63.200 -0.918 0.000 0.900 35 S HN 0.627 nan 8.310 nan 0.000 0.505 36 K N 0.851 121.180 120.400 -0.118 0.000 2.305 36 K HA 0.152 4.470 4.320 -0.002 0.000 0.199 36 K C -0.764 175.351 176.600 -0.808 0.000 1.047 36 K CA 0.596 56.594 56.287 -0.481 0.000 0.976 36 K CB 0.044 32.155 32.500 -0.650 0.000 0.765 36 K HN 0.668 nan 8.250 nan 0.000 0.474 37 F N -0.553 119.376 119.950 -0.036 0.000 2.620 37 F HA 0.381 4.907 4.527 -0.002 0.000 0.320 37 F C -0.486 175.303 175.800 -0.020 0.000 1.069 37 F CA -1.117 56.808 58.000 -0.125 0.000 0.953 37 F CB 1.649 40.402 39.000 -0.411 0.000 1.322 37 F HN -0.182 nan 8.300 nan 0.000 0.479 38 N N -1.234 117.557 118.700 0.151 0.000 2.509 38 N HA 0.595 5.333 4.740 -0.002 0.000 0.280 38 N C -1.679 173.866 175.510 0.058 0.000 1.306 38 N CA -0.936 52.156 53.050 0.069 0.000 0.782 38 N CB 1.839 40.328 38.487 0.003 0.000 1.493 38 N HN 0.210 nan 8.380 nan 0.000 0.498 39 V N 1.032 120.965 119.914 0.031 0.000 2.644 39 V HA 0.213 4.332 4.120 -0.002 0.000 0.305 39 V C 1.456 177.546 176.094 -0.006 0.000 1.053 39 V CA 1.834 64.144 62.300 0.015 0.000 1.186 39 V CB -0.001 31.825 31.823 0.005 0.000 0.895 39 V HN 1.057 nan 8.190 nan 0.000 0.490 40 G N 3.659 112.444 108.800 -0.025 0.000 2.254 40 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.225 40 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.225 40 G C -0.027 174.842 174.900 -0.052 0.000 1.003 40 G CA 0.004 45.082 45.100 -0.036 0.000 0.622 40 G HN 0.668 nan 8.290 nan 0.000 0.507 41 D N 1.289 121.658 120.400 -0.052 0.000 2.414 41 D HA 0.403 5.042 4.640 -0.002 0.000 0.242 41 D C 0.806 177.021 176.300 -0.141 0.000 1.129 41 D CA 0.174 54.133 54.000 -0.068 0.000 0.885 41 D CB 0.486 41.271 40.800 -0.024 0.000 1.198 41 D HN 0.156 nan 8.370 nan 0.000 0.437 42 R N 1.237 121.658 120.500 -0.131 0.000 2.229 42 R HA 0.371 4.709 4.340 -0.002 0.000 0.328 42 R C -0.434 175.734 176.300 -0.220 0.000 1.009 42 R CA -0.629 55.374 56.100 -0.162 0.000 0.864 42 R CB 0.888 31.125 30.300 -0.105 0.000 1.085 42 R HN 0.279 nan 8.270 nan 0.000 0.453 43 V N 0.219 119.955 119.914 -0.295 0.000 2.823 43 V HA 0.637 4.756 4.120 -0.002 0.000 0.312 43 V C -0.081 175.880 176.094 -0.221 0.000 1.072 43 V CA -1.253 60.832 62.300 -0.359 0.000 0.937 43 V CB 2.575 34.016 31.823 -0.637 0.000 1.013 43 V HN 0.679 nan 8.190 nan 0.000 0.430 44 R N 2.982 123.384 120.500 -0.164 0.000 2.532 44 R HA 0.618 4.956 4.340 -0.002 0.000 0.295 44 R C -1.046 175.223 176.300 -0.052 0.000 0.968 44 R CA -0.924 55.135 56.100 -0.067 0.000 0.916 44 R CB 1.511 31.781 30.300 -0.049 0.000 1.124 44 R HN 0.773 nan 8.270 nan 0.000 0.463 45 I N 4.706 125.281 120.570 0.009 0.000 2.337 45 I HA 0.153 4.322 4.170 -0.002 0.000 0.291 45 I C 0.447 176.582 176.117 0.030 0.000 1.046 45 I CA -0.159 61.156 61.300 0.026 0.000 1.324 45 I CB 0.764 38.773 38.000 0.016 0.000 1.409 45 I HN 0.492 nan 8.210 nan 0.000 0.494 46 K N 4.044 124.484 120.400 0.066 0.000 2.326 46 K HA 0.030 4.348 4.320 -0.002 0.000 0.275 46 K C -0.010 176.646 176.600 0.093 0.000 1.018 46 K CA -0.327 55.991 56.287 0.050 0.000 0.962 46 K CB 0.790 33.300 32.500 0.015 0.000 0.953 46 K HN 0.361 nan 8.250 nan 0.000 0.475 47 D N 4.185 124.609 120.400 0.040 0.000 2.619 47 D HA 0.106 4.745 4.640 -0.002 0.000 0.224 47 D C -0.284 176.039 176.300 0.038 0.000 1.133 47 D CA -0.188 53.837 54.000 0.041 0.000 1.017 47 D CB -0.304 40.499 40.800 0.004 0.000 1.077 47 D HN 0.297 nan 8.370 nan 0.000 0.503 48 L N 1.986 123.253 121.223 0.073 0.000 2.452 48 L HA 0.295 4.633 4.340 -0.002 0.000 0.267 48 L C -1.609 175.277 176.870 0.028 0.000 1.188 48 L CA -1.792 53.046 54.840 -0.004 0.000 0.821 48 L CB 0.044 42.010 42.059 -0.156 0.000 1.102 48 L HN 0.134 nan 8.230 nan 0.000 0.470 49 P HA -0.030 nan 4.420 nan 0.000 0.265 49 P C -0.692 176.612 177.300 0.008 0.000 1.187 49 P CA 0.257 63.344 63.100 -0.021 0.000 0.766 49 P CB 0.453 32.122 31.700 -0.052 0.000 0.820 50 D N 1.223 121.621 120.400 -0.003 0.000 2.398 50 D HA 0.068 4.707 4.640 -0.002 0.000 0.210 50 D C 0.451 176.751 176.300 -0.000 0.000 1.094 50 D CA -0.114 53.898 54.000 0.020 0.000 0.839 50 D CB -0.248 40.559 40.800 0.011 0.000 0.963 50 D HN 0.167 nan 8.370 nan 0.000 0.506 51 L N 0.838 121.999 121.223 -0.103 0.000 2.678 51 L HA -0.114 4.224 4.340 -0.002 0.000 0.285 51 L C 0.717 177.503 176.870 -0.140 0.000 1.233 51 L CA 1.056 55.723 54.840 -0.287 0.000 0.920 51 L CB -0.609 41.103 42.059 -0.579 0.000 1.176 51 L HN 0.247 nan 8.230 nan 0.000 0.495 52 F N 0.936 120.969 119.950 0.138 0.000 2.563 52 F HA -0.408 4.118 4.527 -0.002 0.000 0.667 52 F C 0.154 176.193 175.800 0.398 0.000 0.490 52 F CA 1.532 59.670 58.000 0.231 0.000 0.776 52 F CB -1.199 37.915 39.000 0.191 0.000 1.646 52 F HN 0.553 nan 8.300 nan 0.000 0.262 53 Y N -0.203 120.319 120.300 0.370 0.000 2.573 53 Y HA 0.531 5.079 4.550 -0.002 0.000 0.328 53 Y C -0.537 175.497 175.900 0.225 0.000 1.170 53 Y CA -0.300 57.980 58.100 0.300 0.000 1.078 53 Y CB 2.067 40.778 38.460 0.418 0.000 1.341 53 Y HN 0.058 nan 8.280 nan 0.000 0.459 54 T N 4.186 118.452 114.554 -0.479 0.000 3.003 54 T HA 0.428 4.776 4.350 -0.002 0.000 0.354 54 T C -0.994 173.385 174.700 -0.534 0.000 1.651 54 T CA -0.649 61.249 62.100 -0.337 0.000 1.103 54 T CB 1.064 69.877 68.868 -0.091 0.000 1.450 54 T HN 0.778 nan 8.240 nan 0.000 0.484 55 R N 1.593 121.879 120.500 -0.357 0.000 2.577 55 R HA 0.233 4.572 4.340 -0.002 0.000 0.344 55 R C -0.285 175.860 176.300 -0.259 0.000 1.037 55 R CA -0.230 55.712 56.100 -0.264 0.000 1.102 55 R CB 0.883 31.114 30.300 -0.114 0.000 1.313 55 R HN 0.473 nan 8.270 nan 0.000 0.561 56 T N 2.281 116.596 114.554 -0.398 0.000 2.929 56 T HA 0.270 4.619 4.350 -0.002 0.000 0.331 56 T C 0.014 174.457 174.700 -0.428 0.000 1.120 56 T CA -0.580 61.194 62.100 -0.544 0.000 0.973 56 T CB 0.488 68.669 68.868 -1.145 0.000 1.036 56 T HN -0.067 nan 8.240 nan 0.000 0.502 57 M N 1.957 121.310 119.600 -0.412 0.000 2.219 57 M HA 0.003 4.482 4.480 -0.002 0.000 0.340 57 M C 1.967 178.019 176.300 -0.412 0.000 1.135 57 M CA 0.632 55.678 55.300 -0.424 0.000 0.976 57 M CB -0.262 31.914 32.600 -0.706 0.000 1.713 57 M HN 0.402 nan 8.290 nan 0.000 0.457 58 T N 1.675 116.103 114.554 -0.210 0.000 2.759 58 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 58 T C 1.357 175.983 174.700 -0.124 0.000 1.042 58 T CA 2.014 64.041 62.100 -0.122 0.000 1.140 58 T CB -0.567 68.292 68.868 -0.015 0.000 0.864 58 T HN 0.765 nan 8.240 nan 0.000 0.455 59 Y N 2.282 122.529 120.300 -0.087 0.000 2.569 59 Y HA -0.030 4.519 4.550 -0.002 0.000 0.293 59 Y C 2.236 177.911 175.900 -0.374 0.000 1.144 59 Y CA 1.005 59.010 58.100 -0.159 0.000 1.321 59 Y CB -1.423 37.049 38.460 0.021 0.000 0.982 59 Y HN 0.251 nan 8.280 nan 0.000 0.558 60 T N -2.783 111.422 114.554 -0.582 0.000 3.037 60 T HA 0.209 4.557 4.350 -0.002 0.000 0.251 60 T C 0.737 175.206 174.700 -0.384 0.000 1.079 60 T CA -0.504 61.210 62.100 -0.643 0.000 1.067 60 T CB -0.129 68.290 68.868 -0.749 0.000 0.948 60 T HN 0.017 nan 8.240 nan 0.000 0.496 61 R N 1.796 122.140 120.500 -0.260 0.000 2.502 61 R HA 0.361 4.700 4.340 -0.002 0.000 0.292 61 R C 1.685 177.917 176.300 -0.114 0.000 0.998 61 R CA 0.703 56.717 56.100 -0.143 0.000 1.056 61 R CB -0.939 29.305 30.300 -0.093 0.000 0.939 61 R HN 0.609 nan 8.270 nan 0.000 0.411 62 G N 0.610 109.368 108.800 -0.071 0.000 2.205 62 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.261 62 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.261 62 G C 0.318 175.184 174.900 -0.055 0.000 0.980 62 G CA 0.338 45.406 45.100 -0.054 0.000 0.632 62 G HN 0.913 nan 8.290 nan 0.000 0.533 63 A N -0.319 122.453 122.820 -0.081 0.000 2.286 63 A HA 0.790 5.109 4.320 -0.002 0.000 0.286 63 A C 0.430 178.088 177.584 0.124 0.000 1.097 63 A CA 0.841 52.853 52.037 -0.042 0.000 0.821 63 A CB 0.812 19.677 19.000 -0.225 0.000 1.076 63 A HN 0.686 nan 8.150 nan 0.000 0.490 64 T N 0.536 115.173 114.554 0.139 0.000 2.823 64 T HA 0.674 5.023 4.350 -0.002 0.000 0.279 64 T C 0.349 175.084 174.700 0.058 0.000 0.998 64 T CA 0.243 62.391 62.100 0.080 0.000 0.994 64 T CB 1.635 70.499 68.868 -0.007 0.000 0.960 64 T HN 1.145 nan 8.240 nan 0.000 0.448 65 G N 1.010 109.678 108.800 -0.220 0.000 2.949 65 G HA2 0.659 4.618 3.960 -0.002 0.000 0.285 65 G HA3 0.659 4.618 3.960 -0.002 0.000 0.285 65 G C -1.197 173.460 174.900 -0.405 0.000 1.395 65 G CA -0.648 44.126 45.100 -0.544 0.000 0.901 65 G HN 0.600 nan 8.290 nan 0.000 0.519 66 T N 0.972 115.293 114.554 -0.389 0.000 2.779 66 T HA 0.456 4.805 4.350 -0.002 0.000 0.280 66 T C 0.210 174.763 174.700 -0.244 0.000 0.987 66 T CA -0.116 61.831 62.100 -0.255 0.000 0.966 66 T CB 1.174 69.943 68.868 -0.165 0.000 0.933 66 T HN 0.345 nan 8.240 nan 0.000 0.442 67 I N 3.589 124.040 120.570 -0.198 0.000 2.533 67 I HA 0.089 4.258 4.170 -0.002 0.000 0.284 67 I C 1.392 177.475 176.117 -0.056 0.000 1.109 67 I CA -0.066 61.163 61.300 -0.119 0.000 1.412 67 I CB 0.986 38.936 38.000 -0.083 0.000 1.396 67 I HN 0.530 nan 8.210 nan 0.000 0.543 68 V N 2.932 122.829 119.914 -0.028 0.000 3.605 68 V HA 0.424 4.543 4.120 -0.002 0.000 0.284 68 V C 0.448 176.553 176.094 0.018 0.000 1.386 68 V CA -0.091 62.202 62.300 -0.011 0.000 1.053 68 V CB -0.108 31.704 31.823 -0.018 0.000 0.857 68 V HN 0.900 nan 8.190 nan 0.000 0.436 69 R N -0.118 120.408 120.500 0.043 0.000 2.858 69 R HA 0.437 4.775 4.340 -0.002 0.000 0.252 69 R C -2.443 173.888 176.300 0.052 0.000 1.063 69 R CA -0.744 55.383 56.100 0.045 0.000 0.955 69 R CB 1.489 31.813 30.300 0.041 0.000 1.259 69 R HN 0.198 nan 8.270 nan 0.000 0.477 70 L N 5.194 126.421 121.223 0.006 0.000 2.270 70 L HA 0.206 4.544 4.340 -0.002 0.000 0.286 70 L C 1.439 178.340 176.870 0.052 0.000 1.059 70 L CA 0.047 54.843 54.840 -0.074 0.000 0.839 70 L CB 1.454 43.355 42.059 -0.263 0.000 1.221 70 L HN 0.655 nan 8.230 nan 0.000 0.431 71 V N 2.411 122.296 119.914 -0.047 0.000 2.453 71 V HA 0.027 4.146 4.120 -0.002 0.000 0.247 71 V C 0.295 176.408 176.094 0.033 0.000 1.048 71 V CA 1.177 63.438 62.300 -0.065 0.000 1.049 71 V CB -1.102 30.582 31.823 -0.231 0.000 0.672 71 V HN 0.714 nan 8.190 nan 0.000 0.457 72 Y N -2.272 118.126 120.300 0.163 0.000 3.035 72 Y HA 0.714 5.263 4.550 -0.002 0.000 0.388 72 Y C -1.028 174.753 175.900 -0.198 0.000 1.268 72 Y CA -2.102 55.991 58.100 -0.011 0.000 1.128 72 Y CB 0.237 38.654 38.460 -0.072 0.000 1.820 72 Y HN 0.088 nan 8.280 nan 0.000 0.432 73 E N 0.736 120.899 120.200 -0.062 0.000 2.212 73 E HA 0.708 5.056 4.350 -0.002 0.000 0.268 73 E C -1.272 175.342 176.600 0.024 0.000 0.902 73 E CA -1.018 55.231 56.400 -0.251 0.000 0.779 73 E CB 2.215 31.564 29.700 -0.585 0.000 1.172 73 E HN 0.734 nan 8.360 nan 0.000 0.409 74 S N 1.965 117.663 115.700 -0.003 0.000 2.622 74 S HA 0.343 4.812 4.470 -0.002 0.000 0.275 74 S C -2.953 171.576 174.600 -0.120 0.000 1.112 74 S CA -1.234 56.800 58.200 -0.276 0.000 0.837 74 S CB 1.374 64.338 63.200 -0.394 0.000 1.082 74 S HN 0.245 nan 8.310 nan 0.000 0.456 75 P HA 0.376 nan 4.420 nan 0.000 0.272 75 P C -0.456 176.948 177.300 0.173 0.000 1.223 75 P CA -0.157 62.873 63.100 -0.116 0.000 0.784 75 P CB 0.377 31.940 31.700 -0.228 0.000 0.923 76 A N 2.426 125.385 122.820 0.232 0.000 2.466 76 A HA 0.341 4.660 4.320 -0.002 0.000 0.238 76 A C 1.754 179.524 177.584 0.311 0.000 1.074 76 A CA 0.359 52.588 52.037 0.320 0.000 0.774 76 A CB -0.455 18.656 19.000 0.185 0.000 1.015 76 A HN 0.595 nan 8.150 nan 0.000 0.498 77 A N 1.050 124.094 122.820 0.374 0.000 1.972 77 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 77 A C 1.658 179.509 177.584 0.445 0.000 1.169 77 A CA 2.011 54.267 52.037 0.364 0.000 0.635 77 A CB -0.539 18.683 19.000 0.370 0.000 0.810 77 A HN 0.874 nan 8.150 nan 0.000 0.446 78 E N 0.366 120.813 120.200 0.412 0.000 2.209 78 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 78 E C 1.191 178.056 176.600 0.442 0.000 0.993 78 E CA 1.438 58.129 56.400 0.484 0.000 0.819 78 E CB -0.065 29.832 29.700 0.327 0.000 0.745 78 E HN 0.619 nan 8.360 nan 0.000 0.477 79 D N -0.594 119.991 120.400 0.307 0.000 2.338 79 D HA -0.044 4.595 4.640 -0.002 0.000 0.224 79 D C 1.692 178.126 176.300 0.223 0.000 0.967 79 D CA 0.362 54.511 54.000 0.248 0.000 0.896 79 D CB -0.146 40.747 40.800 0.154 0.000 1.028 79 D HN 0.159 nan 8.370 nan 0.000 0.493 80 E N 1.025 121.327 120.200 0.170 0.000 2.085 80 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 80 E C 1.777 178.400 176.600 0.039 0.000 0.994 80 E CA 0.973 57.433 56.400 0.099 0.000 0.801 80 E CB 0.060 29.804 29.700 0.073 0.000 0.743 80 E HN 0.115 nan 8.360 nan 0.000 0.453 81 A N -0.539 122.283 122.820 0.005 0.000 2.216 81 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 81 A C 1.025 178.279 177.584 -0.549 0.000 1.160 81 A CA 0.694 52.536 52.037 -0.326 0.000 0.725 81 A CB -0.230 18.383 19.000 -0.645 0.000 0.784 81 A HN 0.304 nan 8.150 nan 0.000 0.472 82 F N -1.412 118.524 119.950 -0.024 0.000 2.735 82 F HA 0.394 4.920 4.527 -0.002 0.000 0.308 82 F C 1.528 177.357 175.800 0.049 0.000 1.112 82 F CA 0.231 58.230 58.000 -0.000 0.000 1.235 82 F CB 0.526 39.541 39.000 0.026 0.000 1.027 82 F HN 0.266 nan 8.300 nan 0.000 0.528 83 G N 1.057 109.944 108.800 0.144 0.000 2.147 83 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.244 83 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.244 83 G C -0.247 174.743 174.900 0.150 0.000 1.005 83 G CA -0.134 45.059 45.100 0.155 0.000 0.713 83 G HN 0.483 nan 8.290 nan 0.000 0.515 84 N N 0.413 119.203 118.700 0.151 0.000 2.558 84 N HA 0.482 5.220 4.740 -0.002 0.000 0.242 84 N C 0.375 175.944 175.510 0.100 0.000 0.979 84 N CA -0.478 52.642 53.050 0.118 0.000 0.931 84 N CB 1.007 39.568 38.487 0.123 0.000 1.122 84 N HN 0.383 nan 8.380 nan 0.000 0.508 85 E N 1.076 121.332 120.200 0.094 0.000 2.548 85 E HA 0.000 4.349 4.350 -0.002 0.000 0.206 85 E C 0.255 176.908 176.600 0.089 0.000 1.005 85 E CA 0.085 56.540 56.400 0.092 0.000 0.951 85 E CB 0.473 30.290 29.700 0.195 0.000 1.035 85 E HN 0.473 nan 8.360 nan 0.000 0.470 86 E N 0.870 121.112 120.200 0.070 0.000 2.153 86 E HA -0.067 4.282 4.350 -0.002 0.000 0.194 86 E C 0.260 176.893 176.600 0.055 0.000 0.988 86 E CA 0.817 57.255 56.400 0.063 0.000 0.811 86 E CB 0.046 29.772 29.700 0.043 0.000 0.746 86 E HN 0.090 nan 8.360 nan 0.000 0.466 87 N N 0.276 119.000 118.700 0.041 0.000 2.372 87 N HA 0.294 5.032 4.740 -0.002 0.000 0.291 87 N C -1.118 174.395 175.510 0.006 0.000 1.024 87 N CA -0.368 52.701 53.050 0.032 0.000 0.873 87 N CB 2.361 40.870 38.487 0.036 0.000 1.206 87 N HN -0.184 nan 8.380 nan 0.000 0.486 88 V N 1.546 121.463 119.914 0.004 0.000 2.680 88 V HA 0.479 4.598 4.120 -0.002 0.000 0.309 88 V C 0.035 176.133 176.094 0.008 0.000 1.052 88 V CA -0.699 61.581 62.300 -0.033 0.000 0.908 88 V CB 2.017 33.810 31.823 -0.049 0.000 1.001 88 V HN 0.761 nan 8.190 nan 0.000 0.431 89 E N 2.046 122.276 120.200 0.050 0.000 2.446 89 E HA 0.466 4.814 4.350 -0.002 0.000 0.276 89 E C -1.690 174.970 176.600 0.099 0.000 0.969 89 E CA -1.106 55.343 56.400 0.082 0.000 0.800 89 E CB 1.470 31.241 29.700 0.119 0.000 1.341 89 E HN 0.443 nan 8.360 nan 0.000 0.460 90 W N 0.574 121.946 121.300 0.120 0.000 2.218 90 W HA 0.357 5.016 4.660 -0.002 0.000 0.326 90 W C -0.600 175.875 176.519 -0.075 0.000 1.276 90 W CA -0.122 57.217 57.345 -0.010 0.000 1.210 90 W CB 0.564 29.889 29.460 -0.225 0.000 1.143 90 W HN 0.314 nan 8.180 nan 0.000 0.563 91 F N 2.607 122.475 119.950 -0.137 0.000 2.469 91 F HA 0.411 4.936 4.527 -0.003 0.000 0.332 91 F C -0.549 175.041 175.800 -0.351 0.000 1.103 91 F CA -1.315 56.568 58.000 -0.194 0.000 0.979 91 F CB 0.788 39.510 39.000 -0.463 0.000 1.137 91 F HN 0.125 nan 8.300 nan 0.000 0.463 92 Y N 0.423 120.774 120.300 0.085 0.000 2.446 92 Y HA 0.422 4.970 4.550 -0.002 0.000 0.345 92 Y C 0.066 175.965 175.900 -0.001 0.000 0.984 92 Y CA -1.031 57.089 58.100 0.033 0.000 1.058 92 Y CB 2.151 40.610 38.460 -0.002 0.000 1.220 92 Y HN 0.404 nan 8.280 nan 0.000 0.455 93 S N 4.046 119.823 115.700 0.130 0.000 2.452 93 S HA 0.568 5.036 4.470 -0.002 0.000 0.284 93 S C -0.790 173.816 174.600 0.010 0.000 1.171 93 S CA -0.525 57.718 58.200 0.072 0.000 1.064 93 S CB -0.250 62.985 63.200 0.058 0.000 0.967 93 S HN 0.421 nan 8.310 nan 0.000 0.484 94 I N 5.190 125.728 120.570 -0.053 0.000 2.441 94 I HA 0.437 4.605 4.170 -0.002 0.000 0.295 94 I C -0.352 175.571 176.117 -0.322 0.000 0.994 94 I CA -0.813 60.330 61.300 -0.261 0.000 1.144 94 I CB 1.737 39.466 38.000 -0.451 0.000 1.314 94 I HN 0.274 nan 8.210 nan 0.000 0.445 95 V N 6.459 126.145 119.914 -0.380 0.000 2.398 95 V HA 0.433 4.552 4.120 -0.002 0.000 0.286 95 V C -0.454 175.409 176.094 -0.384 0.000 1.026 95 V CA -0.468 61.686 62.300 -0.244 0.000 0.868 95 V CB 1.345 33.101 31.823 -0.112 0.000 0.982 95 V HN 0.378 nan 8.190 nan 0.000 0.443 96 F N 2.400 122.323 119.950 -0.045 0.000 2.492 96 F HA 0.752 5.277 4.527 -0.003 0.000 0.327 96 F C 0.647 176.395 175.800 -0.086 0.000 1.079 96 F CA -0.748 57.206 58.000 -0.077 0.000 0.967 96 F CB 1.569 40.511 39.000 -0.097 0.000 1.169 96 F HN 0.522 nan 8.300 nan 0.000 0.472 97 A N 2.464 125.337 122.820 0.088 0.000 2.366 97 A HA 0.231 4.550 4.320 -0.002 0.000 0.272 97 A C 1.100 178.635 177.584 -0.081 0.000 1.135 97 A CA -0.502 51.535 52.037 0.001 0.000 0.804 97 A CB 0.562 19.561 19.000 -0.002 0.000 1.064 97 A HN 0.849 nan 8.150 nan 0.000 0.499 98 Q N 2.005 121.692 119.800 -0.189 0.000 2.152 98 Q HA -0.247 4.092 4.340 -0.002 0.000 0.206 98 Q C 1.844 177.640 176.000 -0.340 0.000 0.985 98 Q CA 2.319 57.881 55.803 -0.402 0.000 0.863 98 Q CB -0.270 27.888 28.738 -0.967 0.000 0.904 98 Q HN 1.007 nan 8.270 nan 0.000 0.422 99 K N 0.125 120.423 120.400 -0.170 0.000 2.280 99 K HA -0.127 4.192 4.320 -0.002 0.000 0.202 99 K C 0.891 177.467 176.600 -0.040 0.000 1.047 99 K CA 1.501 57.798 56.287 0.016 0.000 0.942 99 K CB 0.049 32.604 32.500 0.091 0.000 0.739 99 K HN -0.019 nan 8.250 nan 0.000 0.457 100 D N 0.667 121.004 120.400 -0.105 0.000 2.347 100 D HA 0.054 4.693 4.640 -0.002 0.000 0.213 100 D C 1.698 177.848 176.300 -0.248 0.000 0.985 100 D CA 0.585 54.518 54.000 -0.112 0.000 0.879 100 D CB 0.274 41.046 40.800 -0.047 0.000 0.919 100 D HN 0.279 nan 8.370 nan 0.000 0.526 101 L N -1.659 119.283 121.223 -0.468 0.000 2.349 101 L HA 0.165 4.504 4.340 -0.002 0.000 0.200 101 L C 0.191 176.564 176.870 -0.828 0.000 1.064 101 L CA 0.204 54.500 54.840 -0.907 0.000 0.821 101 L CB 0.126 41.238 42.059 -1.579 0.000 1.027 101 L HN -0.062 nan 8.230 nan 0.000 0.476 102 W N 0.241 121.526 121.300 -0.025 0.000 2.318 102 W HA 0.367 5.025 4.660 -0.004 0.000 0.315 102 W C -1.885 174.682 176.519 0.080 0.000 1.033 102 W CA -1.803 55.563 57.345 0.035 0.000 1.275 102 W CB 0.214 29.727 29.460 0.088 0.000 1.250 102 W HN -0.235 nan 8.180 nan 0.000 0.421 103 P HA -0.303 nan 4.420 nan 0.000 0.217 103 P C 1.552 178.959 177.300 0.179 0.000 1.148 103 P CA 1.840 65.036 63.100 0.160 0.000 0.834 103 P CB 0.302 32.072 31.700 0.118 0.000 0.783 104 E N -1.343 118.985 120.200 0.213 0.000 2.489 104 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 104 E C 0.058 176.771 176.600 0.188 0.000 1.057 104 E CA -0.238 56.258 56.400 0.160 0.000 0.866 104 E CB -0.956 28.806 29.700 0.103 0.000 0.916 104 E HN 0.255 nan 8.360 nan 0.000 0.500 105 Y N 2.401 122.800 120.300 0.164 0.000 2.717 105 Y HA -0.052 4.497 4.550 -0.003 0.000 0.330 105 Y C 0.745 176.730 175.900 0.142 0.000 1.217 105 Y CA 0.459 58.666 58.100 0.177 0.000 1.506 105 Y CB 0.638 39.236 38.460 0.230 0.000 1.268 105 Y HN -0.072 nan 8.280 nan 0.000 0.561 106 S N 3.445 119.110 115.700 -0.058 0.000 2.549 106 S HA 0.021 4.490 4.470 -0.002 0.000 0.279 106 S C 0.828 175.455 174.600 0.044 0.000 1.321 106 S CA -0.781 57.408 58.200 -0.018 0.000 1.054 106 S CB 0.405 63.544 63.200 -0.101 0.000 0.899 106 S HN 0.747 nan 8.310 nan 0.000 0.497 107 D N 3.486 123.889 120.400 0.006 0.000 2.310 107 D HA -0.053 4.585 4.640 -0.002 0.000 0.212 107 D C 1.590 177.845 176.300 -0.075 0.000 0.965 107 D CA 1.001 55.009 54.000 0.013 0.000 0.879 107 D CB -0.190 40.609 40.800 -0.002 0.000 0.921 107 D HN 0.609 nan 8.370 nan 0.000 0.510 108 T N 0.157 114.558 114.554 -0.254 0.000 2.833 108 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 108 T C 0.750 175.154 174.700 -0.493 0.000 1.054 108 T CA 0.690 62.501 62.100 -0.482 0.000 1.135 108 T CB -0.094 68.264 68.868 -0.849 0.000 0.869 108 T HN 0.098 nan 8.240 nan 0.000 0.466 109 F N 0.646 120.626 119.950 0.050 0.000 2.942 109 F HA 0.598 5.126 4.527 0.002 0.000 0.324 109 F C 1.325 177.257 175.800 0.221 0.000 1.265 109 F CA -1.504 56.568 58.000 0.119 0.000 1.255 109 F CB -0.547 38.515 39.000 0.103 0.000 1.048 109 F HN 0.018 nan 8.300 nan 0.000 0.512 110 A N -0.183 122.778 122.820 0.233 0.000 2.216 110 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 110 A C 1.703 179.383 177.584 0.160 0.000 1.160 110 A CA 1.351 53.503 52.037 0.191 0.000 0.725 110 A CB -0.688 18.374 19.000 0.102 0.000 0.784 110 A HN 0.597 nan 8.150 nan 0.000 0.472 111 N N -0.181 118.623 118.700 0.174 0.000 2.299 111 N HA 0.029 4.768 4.740 -0.002 0.000 0.187 111 N C -0.763 174.818 175.510 0.119 0.000 1.099 111 N CA -0.267 52.856 53.050 0.122 0.000 0.867 111 N CB 0.245 38.795 38.487 0.105 0.000 0.974 111 N HN 0.299 nan 8.380 nan 0.000 0.477 112 D N 1.278 121.782 120.400 0.173 0.000 2.443 112 D HA 0.047 4.685 4.640 -0.002 0.000 0.239 112 D C 0.706 177.019 176.300 0.022 0.000 1.136 112 D CA 0.752 54.825 54.000 0.123 0.000 0.879 112 D CB 0.975 41.912 40.800 0.228 0.000 1.195 112 D HN 0.173 nan 8.370 nan 0.000 0.443 113 T N -1.436 113.136 114.554 0.029 0.000 2.838 113 T HA 0.711 5.059 4.350 -0.002 0.000 0.292 113 T C -0.757 173.982 174.700 0.065 0.000 1.113 113 T CA -1.052 61.066 62.100 0.031 0.000 1.008 113 T CB 1.223 70.115 68.868 0.041 0.000 1.259 113 T HN 0.283 nan 8.240 nan 0.000 0.520 114 L N 0.238 121.533 121.223 0.120 0.000 2.438 114 L HA 0.699 5.038 4.340 -0.002 0.000 0.270 114 L C -1.020 175.990 176.870 0.233 0.000 0.972 114 L CA -0.492 54.454 54.840 0.177 0.000 0.831 114 L CB 1.911 44.095 42.059 0.208 0.000 1.273 114 L HN 0.979 nan 8.230 nan 0.000 0.405 115 E N 3.076 123.385 120.200 0.182 0.000 2.199 115 E HA 0.616 4.965 4.350 -0.002 0.000 0.269 115 E C -1.467 175.242 176.600 0.181 0.000 0.899 115 E CA -0.315 56.177 56.400 0.153 0.000 0.772 115 E CB 2.106 31.858 29.700 0.087 0.000 1.155 115 E HN 0.620 nan 8.360 nan 0.000 0.408 116 T N 2.349 117.016 114.554 0.188 0.000 2.769 116 T HA 0.255 4.603 4.350 -0.002 0.000 0.306 116 T C -1.668 173.119 174.700 0.145 0.000 1.400 116 T CA -0.665 61.539 62.100 0.174 0.000 1.007 116 T CB 1.367 70.350 68.868 0.192 0.000 1.392 116 T HN 0.491 nan 8.240 nan 0.000 0.500 117 E N 1.458 121.744 120.200 0.142 0.000 2.204 117 E HA 0.671 5.019 4.350 -0.002 0.000 0.276 117 E C -0.790 175.882 176.600 0.120 0.000 0.974 117 E CA -0.677 55.817 56.400 0.157 0.000 0.815 117 E CB 1.921 31.758 29.700 0.229 0.000 1.119 117 E HN 0.417 nan 8.360 nan 0.000 0.393 118 I N 3.325 123.946 120.570 0.086 0.000 2.569 118 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 118 I C -2.415 173.650 176.117 -0.087 0.000 1.088 118 I CA -2.501 58.782 61.300 -0.028 0.000 1.047 118 I CB 2.526 40.505 38.000 -0.034 0.000 1.237 118 I HN 0.291 nan 8.210 nan 0.000 0.421 119 P HA 0.067 nan 4.420 nan 0.000 0.274 119 P C 0.337 177.660 177.300 0.039 0.000 1.231 119 P CA -0.051 62.749 63.100 -0.500 0.000 0.790 119 P CB 1.172 32.483 31.700 -0.649 0.000 0.951 120 E N 2.386 122.702 120.200 0.194 0.000 2.147 120 E HA -0.267 4.081 4.350 -0.002 0.000 0.199 120 E C 1.945 178.658 176.600 0.189 0.000 1.005 120 E CA 1.474 58.084 56.400 0.350 0.000 0.810 120 E CB -0.067 29.931 29.700 0.497 0.000 0.736 120 E HN 0.415 nan 8.360 nan 0.000 0.460 121 R N -0.783 119.762 120.500 0.074 0.000 2.159 121 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 121 R C 1.271 177.475 176.300 -0.160 0.000 1.131 121 R CA 1.729 57.789 56.100 -0.066 0.000 0.982 121 R CB -0.595 29.591 30.300 -0.190 0.000 0.868 121 R HN 0.280 nan 8.270 nan 0.000 0.453 122 Y N 1.069 121.354 120.300 -0.024 0.000 2.466 122 Y HA 0.313 4.862 4.550 -0.002 0.000 0.272 122 Y C 0.548 176.404 175.900 -0.073 0.000 1.169 122 Y CA -0.248 57.823 58.100 -0.049 0.000 1.285 122 Y CB 0.468 38.887 38.460 -0.068 0.000 1.078 122 Y HN -0.072 nan 8.280 nan 0.000 0.523 123 L N 1.496 122.739 121.223 0.034 0.000 2.334 123 L HA 0.453 4.792 4.340 -0.002 0.000 0.275 123 L C -0.435 176.395 176.870 -0.068 0.000 1.036 123 L CA -0.759 53.985 54.840 -0.159 0.000 0.807 123 L CB 1.655 43.399 42.059 -0.525 0.000 1.231 123 L HN 0.130 nan 8.230 nan 0.000 0.438 124 E N 1.185 121.287 120.200 -0.165 0.000 2.343 124 E HA 0.333 4.682 4.350 -0.002 0.000 0.278 124 E C -1.482 175.065 176.600 -0.088 0.000 0.910 124 E CA -1.257 55.149 56.400 0.009 0.000 0.757 124 E CB 1.713 31.424 29.700 0.018 0.000 1.218 124 E HN 0.522 nan 8.360 nan 0.000 0.435 125 K N 1.614 122.061 120.400 0.079 0.000 2.530 125 K HA 0.265 4.584 4.320 -0.002 0.000 0.280 125 K C 0.126 176.704 176.600 -0.035 0.000 1.004 125 K CA 0.117 56.424 56.287 0.034 0.000 1.071 125 K CB 0.398 32.963 32.500 0.107 0.000 0.876 125 K HN 0.554 nan 8.250 nan 0.000 0.487 126 A N 0.000 122.776 122.820 -0.073 0.000 2.254 126 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 126 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 126 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486