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_D 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 0.000 177.185 177.300 -0.192 0.000 1.155 8 P CA 0.000 62.996 63.100 -0.173 0.000 0.800 8 P CB 0.000 31.577 31.700 -0.206 0.000 0.726 9 V N 1.537 121.278 119.914 -0.288 0.000 2.495 9 V HA 0.476 4.598 4.120 0.004 0.000 0.298 9 V C -0.766 175.136 176.094 -0.319 0.000 1.031 9 V CA -0.298 61.898 62.300 -0.173 0.000 0.871 9 V CB 1.833 33.613 31.823 -0.072 0.000 0.988 9 V HN 0.532 nan 8.190 nan 0.000 0.432 10 W N 1.992 123.294 121.300 0.004 0.000 2.391 10 W HA 0.428 5.090 4.660 0.004 0.000 0.311 10 W C 0.248 176.776 176.519 0.015 0.000 1.087 10 W CA -0.644 56.705 57.345 0.006 0.000 1.209 10 W CB 0.626 30.088 29.460 0.004 0.000 1.273 10 W HN 0.449 nan 8.180 nan 0.000 0.482 11 D N 3.136 123.652 120.400 0.193 0.000 2.359 11 D HA 0.065 4.708 4.640 0.004 0.000 0.250 11 D C 0.860 177.273 176.300 0.187 0.000 1.264 11 D CA 0.219 54.308 54.000 0.149 0.000 0.911 11 D CB 0.629 41.492 40.800 0.104 0.000 1.056 11 D HN 0.431 nan 8.370 nan 0.000 0.499 12 R N 1.425 122.017 120.500 0.154 0.000 2.317 12 R HA 0.020 4.363 4.340 0.004 0.000 0.208 12 R C 1.462 177.830 176.300 0.113 0.000 0.914 12 R CA 0.498 56.675 56.100 0.128 0.000 1.060 12 R CB 0.416 30.772 30.300 0.094 0.000 1.015 12 R HN 0.418 nan 8.270 nan 0.000 0.498 13 T N -4.056 110.571 114.554 0.122 0.000 2.985 13 T HA -0.008 4.345 4.350 0.004 0.000 0.254 13 T C 1.476 176.239 174.700 0.104 0.000 1.021 13 T CA -0.024 62.130 62.100 0.091 0.000 0.957 13 T CB -0.014 68.892 68.868 0.064 0.000 1.047 13 T HN 0.189 nan 8.240 nan 0.000 0.511 14 H N 1.640 120.753 119.070 0.072 0.000 2.265 14 H HA -0.197 4.362 4.556 0.004 0.000 0.295 14 H C 2.217 177.591 175.328 0.078 0.000 1.084 14 H CA 2.623 58.715 56.048 0.073 0.000 1.261 14 H CB -0.766 29.054 29.762 0.096 0.000 1.360 14 H HN 0.539 nan 8.280 nan 0.000 0.487 15 H N -0.214 118.791 119.070 -0.108 0.000 2.290 15 H HA -0.099 4.459 4.556 0.004 0.000 0.298 15 H C 2.255 177.479 175.328 -0.174 0.000 1.087 15 H CA 2.282 58.230 56.048 -0.167 0.000 1.291 15 H CB -0.765 28.991 29.762 -0.009 0.000 1.369 15 H HN 0.484 nan 8.280 nan 0.000 0.492 16 A N 0.742 123.503 122.820 -0.100 0.000 1.908 16 A HA -0.201 4.122 4.320 0.004 0.000 0.218 16 A C 2.292 179.764 177.584 -0.187 0.000 1.181 16 A CA 1.895 53.845 52.037 -0.145 0.000 0.627 16 A CB -0.438 18.538 19.000 -0.039 0.000 0.818 16 A HN 0.510 nan 8.150 nan 0.000 0.445 17 K N -0.747 119.556 120.400 -0.162 0.000 2.097 17 K HA -0.153 4.169 4.320 0.004 0.000 0.206 17 K C 2.163 178.636 176.600 -0.212 0.000 1.049 17 K CA 1.871 58.068 56.287 -0.150 0.000 0.933 17 K CB -0.300 32.142 32.500 -0.096 0.000 0.717 17 K HN 0.829 nan 8.250 nan 0.000 0.442 18 M N -1.926 117.476 119.600 -0.330 0.000 2.476 18 M HA 0.185 4.668 4.480 0.004 0.000 0.262 18 M C 1.820 177.895 176.300 -0.375 0.000 1.111 18 M CA 1.235 56.330 55.300 -0.342 0.000 1.127 18 M CB 0.345 32.697 32.600 -0.414 0.000 1.376 18 M HN -0.043 nan 8.290 nan 0.000 0.465 19 A N 0.444 122.994 122.820 -0.450 0.000 2.115 19 A HA 0.246 4.568 4.320 0.004 0.000 0.211 19 A C 0.920 178.336 177.584 -0.281 0.000 1.169 19 A CA 0.196 51.975 52.037 -0.431 0.000 0.787 19 A CB -0.482 18.144 19.000 -0.624 0.000 0.858 19 A HN 0.457 nan 8.150 nan 0.000 0.474 20 T N 0.724 115.139 114.554 -0.231 0.000 2.908 20 T HA 0.382 4.735 4.350 0.004 0.000 0.301 20 T C 1.403 176.027 174.700 -0.127 0.000 1.019 20 T CA 1.224 63.233 62.100 -0.152 0.000 1.152 20 T CB 0.478 69.276 68.868 -0.118 0.000 0.966 20 T HN 1.350 nan 8.240 nan 0.000 0.540 21 G N 2.636 111.375 108.800 -0.102 0.000 2.189 21 G HA2 -0.237 3.726 3.960 0.004 0.000 0.267 21 G HA3 -0.237 3.726 3.960 0.004 0.000 0.267 21 G C 0.665 175.510 174.900 -0.092 0.000 0.975 21 G CA 0.290 45.340 45.100 -0.084 0.000 0.644 21 G HN 0.635 nan 8.290 nan 0.000 0.537 22 I N -0.495 120.003 120.570 -0.121 0.000 4.046 22 I HA 0.444 4.616 4.170 0.004 0.000 0.285 22 I C 1.538 177.574 176.117 -0.135 0.000 1.183 22 I CA 1.684 62.907 61.300 -0.128 0.000 1.337 22 I CB -0.600 37.301 38.000 -0.164 0.000 1.478 22 I HN 1.420 nan 8.210 nan 0.000 0.452 23 G N 2.004 110.704 108.800 -0.166 0.000 2.663 23 G HA2 -0.102 3.860 3.960 0.004 0.000 0.686 23 G HA3 -0.102 3.860 3.960 0.004 0.000 0.686 23 G C -1.299 173.485 174.900 -0.193 0.000 1.288 23 G CA -0.466 44.543 45.100 -0.152 0.000 0.836 23 G HN 0.226 nan 8.290 nan 0.000 0.584 24 D N 0.151 120.467 120.400 -0.139 0.000 2.505 24 D HA 0.632 5.275 4.640 0.004 0.000 0.249 24 D C -0.903 175.320 176.300 -0.129 0.000 1.082 24 D CA -1.663 52.274 54.000 -0.105 0.000 0.839 24 D CB 1.942 42.755 40.800 0.023 0.000 1.317 24 D HN 0.220 nan 8.370 nan 0.000 0.497 25 P HA 0.076 nan 4.420 nan 0.000 0.257 25 P C 0.529 177.797 177.300 -0.055 0.000 1.325 25 P CA 0.146 63.217 63.100 -0.049 0.000 0.850 25 P CB 0.697 32.232 31.700 -0.275 0.000 1.324 26 Q N 0.209 119.935 119.800 -0.123 0.000 2.181 26 Q HA -0.149 4.194 4.340 0.004 0.000 0.205 26 Q C 2.260 178.155 176.000 -0.175 0.000 0.980 26 Q CA 2.093 57.831 55.803 -0.109 0.000 0.862 26 Q CB -1.322 27.356 28.738 -0.100 0.000 0.905 26 Q HN 0.534 nan 8.270 nan 0.000 0.429 27 C N -1.351 117.744 119.300 -0.342 0.000 2.430 27 C HA 0.018 4.480 4.460 0.004 0.000 0.288 27 C C 1.515 176.187 174.990 -0.530 0.000 1.448 27 C CA -0.258 58.465 59.018 -0.491 0.000 1.784 27 C CB -1.392 25.931 27.740 -0.695 0.000 1.776 27 C HN 0.259 nan 8.230 nan 0.000 0.547 28 F N 0.862 120.760 119.950 -0.087 0.000 2.695 28 F HA 0.333 4.863 4.527 0.004 0.000 0.303 28 F C 1.252 176.984 175.800 -0.114 0.000 1.091 28 F CA -0.639 57.312 58.000 -0.082 0.000 1.300 28 F CB -0.368 38.584 39.000 -0.080 0.000 1.071 28 F HN 0.079 nan 8.300 nan 0.000 0.578 29 K N 0.723 121.130 120.400 0.011 0.000 2.511 29 K HA 0.237 4.560 4.320 0.004 0.000 0.280 29 K C 1.393 177.975 176.600 -0.030 0.000 1.008 29 K CA 1.195 57.460 56.287 -0.037 0.000 1.050 29 K CB 0.034 32.522 32.500 -0.020 0.000 0.889 29 K HN 0.440 nan 8.250 nan 0.000 0.484 30 G N 3.805 112.568 108.800 -0.061 0.000 2.205 30 G HA2 -0.310 3.652 3.960 0.004 0.000 0.261 30 G HA3 -0.310 3.652 3.960 0.004 0.000 0.261 30 G C 0.696 175.596 174.900 0.000 0.000 0.980 30 G CA 0.616 45.717 45.100 0.002 0.000 0.632 30 G HN 0.661 nan 8.290 nan 0.000 0.533 31 M N 0.277 119.864 119.600 -0.023 0.000 2.558 31 M HA 0.329 4.811 4.480 0.004 0.000 0.255 31 M C 2.580 178.872 176.300 -0.015 0.000 1.113 31 M CA 1.267 56.575 55.300 0.013 0.000 1.097 31 M CB 0.165 32.809 32.600 0.074 0.000 1.426 31 M HN 0.442 nan 8.290 nan 0.000 0.488 32 A N 0.409 123.163 122.820 -0.110 0.000 2.132 32 A HA 0.470 4.793 4.320 0.004 0.000 0.213 32 A C 1.391 179.037 177.584 0.103 0.000 1.154 32 A CA 0.815 52.800 52.037 -0.087 0.000 0.753 32 A CB -0.468 18.280 19.000 -0.418 0.000 0.826 32 A HN 0.533 nan 8.150 nan 0.000 0.469 33 G N -0.206 108.681 108.800 0.146 0.000 2.553 33 G HA2 -0.271 3.692 3.960 0.004 0.000 0.242 33 G HA3 -0.271 3.692 3.960 0.004 0.000 0.242 33 G C 0.007 175.133 174.900 0.377 0.000 1.277 33 G CA 0.053 45.279 45.100 0.210 0.000 0.910 33 G HN 0.739 nan 8.290 nan 0.000 0.576 34 K N 0.730 121.276 120.400 0.242 0.000 2.350 34 K HA 0.479 4.801 4.320 0.004 0.000 0.279 34 K C 1.128 177.824 176.600 0.159 0.000 1.027 34 K CA 0.414 56.805 56.287 0.174 0.000 0.969 34 K CB 0.236 32.775 32.500 0.064 0.000 0.954 34 K HN 1.079 nan 8.250 nan 0.000 0.474 35 S N 2.995 118.632 115.700 -0.106 0.000 2.565 35 S HA 0.072 4.544 4.470 0.004 0.000 0.276 35 S C 0.870 175.398 174.600 -0.121 0.000 1.326 35 S CA -0.501 57.523 58.200 -0.292 0.000 1.045 35 S CB 1.623 64.293 63.200 -0.884 0.000 0.918 35 S HN 0.836 nan 8.310 nan 0.000 0.505 36 K N 1.049 121.402 120.400 -0.078 0.000 2.228 36 K HA 0.121 4.444 4.320 0.004 0.000 0.202 36 K C -0.709 175.458 176.600 -0.721 0.000 1.051 36 K CA 0.685 56.716 56.287 -0.427 0.000 0.960 36 K CB 0.016 32.160 32.500 -0.592 0.000 0.743 36 K HN 0.673 nan 8.250 nan 0.000 0.458 37 F N -0.416 119.528 119.950 -0.009 0.000 2.611 37 F HA 0.380 4.909 4.527 0.004 0.000 0.324 37 F C -0.467 175.326 175.800 -0.011 0.000 1.061 37 F CA -1.134 56.802 58.000 -0.107 0.000 0.954 37 F CB 1.635 40.399 39.000 -0.393 0.000 1.301 37 F HN -0.182 nan 8.300 nan 0.000 0.482 38 N N -1.095 117.697 118.700 0.153 0.000 2.380 38 N HA 0.581 5.323 4.740 0.004 0.000 0.290 38 N C -1.592 173.951 175.510 0.056 0.000 1.236 38 N CA -0.892 52.200 53.050 0.069 0.000 0.780 38 N CB 1.923 40.414 38.487 0.006 0.000 1.438 38 N HN 0.216 nan 8.380 nan 0.000 0.491 39 V N 1.106 121.038 119.914 0.030 0.000 2.720 39 V HA 0.179 4.302 4.120 0.004 0.000 0.307 39 V C 1.484 177.573 176.094 -0.008 0.000 1.071 39 V CA 1.871 64.179 62.300 0.013 0.000 1.199 39 V CB 0.070 31.894 31.823 0.002 0.000 0.900 39 V HN 1.054 nan 8.190 nan 0.000 0.494 40 G N 3.592 112.376 108.800 -0.027 0.000 2.234 40 G HA2 -0.191 3.772 3.960 0.004 0.000 0.235 40 G HA3 -0.191 3.772 3.960 0.004 0.000 0.235 40 G C -0.018 174.852 174.900 -0.050 0.000 0.997 40 G CA 0.053 45.131 45.100 -0.037 0.000 0.623 40 G HN 0.676 nan 8.290 nan 0.000 0.514 41 D N 1.125 121.494 120.400 -0.051 0.000 2.399 41 D HA 0.428 5.070 4.640 0.004 0.000 0.241 41 D C 0.832 177.052 176.300 -0.134 0.000 1.133 41 D CA 0.139 54.101 54.000 -0.063 0.000 0.890 41 D CB 0.489 41.277 40.800 -0.020 0.000 1.201 41 D HN 0.154 nan 8.370 nan 0.000 0.432 42 R N 1.127 121.553 120.500 -0.123 0.000 2.265 42 R HA 0.421 4.764 4.340 0.004 0.000 0.319 42 R C -0.452 175.724 176.300 -0.206 0.000 1.006 42 R CA -0.676 55.332 56.100 -0.153 0.000 0.880 42 R CB 1.059 31.300 30.300 -0.099 0.000 1.077 42 R HN 0.290 nan 8.270 nan 0.000 0.454 43 V N 0.091 119.840 119.914 -0.276 0.000 2.962 43 V HA 0.653 4.775 4.120 0.004 0.000 0.313 43 V C -0.265 175.707 176.094 -0.203 0.000 1.099 43 V CA -1.293 60.806 62.300 -0.335 0.000 0.971 43 V CB 2.505 33.960 31.823 -0.613 0.000 1.028 43 V HN 0.724 nan 8.190 nan 0.000 0.430 44 R N 2.235 122.645 120.500 -0.151 0.000 2.532 44 R HA 0.754 5.096 4.340 0.004 0.000 0.295 44 R C -1.223 175.048 176.300 -0.048 0.000 0.968 44 R CA -0.844 55.220 56.100 -0.060 0.000 0.916 44 R CB 1.583 31.857 30.300 -0.044 0.000 1.124 44 R HN 0.801 nan 8.270 nan 0.000 0.463 45 I N 4.208 124.782 120.570 0.007 0.000 2.337 45 I HA 0.166 4.338 4.170 0.004 0.000 0.291 45 I C 0.243 176.374 176.117 0.024 0.000 1.046 45 I CA 0.017 61.329 61.300 0.020 0.000 1.324 45 I CB 1.125 39.129 38.000 0.005 0.000 1.409 45 I HN 0.366 nan 8.210 nan 0.000 0.494 46 K N 4.136 124.571 120.400 0.058 0.000 2.350 46 K HA 0.057 4.380 4.320 0.004 0.000 0.279 46 K C -0.172 176.476 176.600 0.080 0.000 1.027 46 K CA -0.365 55.946 56.287 0.040 0.000 0.969 46 K CB 0.548 33.050 32.500 0.003 0.000 0.954 46 K HN 0.440 nan 8.250 nan 0.000 0.474 47 D N 4.265 124.683 120.400 0.030 0.000 2.619 47 D HA 0.101 4.743 4.640 0.004 0.000 0.224 47 D C -0.318 175.997 176.300 0.026 0.000 1.133 47 D CA -0.175 53.844 54.000 0.032 0.000 1.017 47 D CB -0.304 40.494 40.800 -0.002 0.000 1.077 47 D HN 0.293 nan 8.370 nan 0.000 0.503 48 L N 2.159 123.414 121.223 0.052 0.000 2.452 48 L HA 0.300 4.643 4.340 0.004 0.000 0.267 48 L C -1.618 175.260 176.870 0.013 0.000 1.188 48 L CA -1.827 52.997 54.840 -0.027 0.000 0.821 48 L CB 0.122 42.058 42.059 -0.205 0.000 1.102 48 L HN 0.142 nan 8.230 nan 0.000 0.470 49 P HA -0.041 nan 4.420 nan 0.000 0.264 49 P C -0.652 176.647 177.300 -0.000 0.000 1.183 49 P CA 0.270 63.352 63.100 -0.029 0.000 0.763 49 P CB 0.426 32.090 31.700 -0.059 0.000 0.807 50 D N 1.501 121.897 120.400 -0.007 0.000 2.369 50 D HA 0.058 4.700 4.640 0.004 0.000 0.211 50 D C 0.498 176.797 176.300 -0.002 0.000 1.077 50 D CA -0.063 53.947 54.000 0.017 0.000 0.842 50 D CB -0.231 40.575 40.800 0.010 0.000 0.947 50 D HN 0.178 nan 8.370 nan 0.000 0.509 51 L N 1.010 122.170 121.223 -0.105 0.000 2.678 51 L HA -0.140 4.202 4.340 0.004 0.000 0.285 51 L C 0.465 177.251 176.870 -0.141 0.000 1.233 51 L CA 0.700 55.360 54.840 -0.300 0.000 0.920 51 L CB -0.418 41.289 42.059 -0.587 0.000 1.176 51 L HN 0.028 nan 8.230 nan 0.000 0.495 52 F N 1.971 122.007 119.950 0.144 0.000 2.586 52 F HA -0.342 4.188 4.527 0.004 0.000 0.638 52 F C 0.082 176.129 175.800 0.411 0.000 0.493 52 F CA 1.887 60.029 58.000 0.237 0.000 0.761 52 F CB -1.875 37.242 39.000 0.194 0.000 1.635 52 F HN 0.615 nan 8.300 nan 0.000 0.259 53 Y N -0.978 119.541 120.300 0.365 0.000 2.573 53 Y HA 0.490 5.042 4.550 0.004 0.000 0.328 53 Y C -0.411 175.622 175.900 0.222 0.000 1.170 53 Y CA -0.580 57.698 58.100 0.297 0.000 1.078 53 Y CB 1.765 40.471 38.460 0.409 0.000 1.341 53 Y HN 0.163 nan 8.280 nan 0.000 0.459 54 T N 4.239 118.523 114.554 -0.451 0.000 2.977 54 T HA 0.459 4.812 4.350 0.004 0.000 0.345 54 T C -0.952 173.431 174.700 -0.528 0.000 1.562 54 T CA -0.634 61.268 62.100 -0.330 0.000 1.090 54 T CB 1.145 69.961 68.868 -0.087 0.000 1.383 54 T HN 0.778 nan 8.240 nan 0.000 0.484 55 R N 1.479 121.763 120.500 -0.360 0.000 2.596 55 R HA 0.230 4.573 4.340 0.004 0.000 0.369 55 R C -0.321 175.823 176.300 -0.261 0.000 1.042 55 R CA -0.230 55.708 56.100 -0.271 0.000 1.120 55 R CB 0.948 31.166 30.300 -0.138 0.000 1.353 55 R HN 0.485 nan 8.270 nan 0.000 0.564 56 T N 2.300 116.619 114.554 -0.392 0.000 2.929 56 T HA 0.270 4.623 4.350 0.004 0.000 0.331 56 T C 0.016 174.468 174.700 -0.414 0.000 1.120 56 T CA -0.568 61.213 62.100 -0.531 0.000 0.973 56 T CB 0.469 68.679 68.868 -1.096 0.000 1.036 56 T HN -0.067 nan 8.240 nan 0.000 0.502 57 M N 1.956 121.313 119.600 -0.406 0.000 2.219 57 M HA -0.004 4.478 4.480 0.004 0.000 0.340 57 M C 1.965 178.016 176.300 -0.416 0.000 1.135 57 M CA 0.642 55.689 55.300 -0.422 0.000 0.976 57 M CB -0.274 31.903 32.600 -0.704 0.000 1.713 57 M HN 0.400 nan 8.290 nan 0.000 0.457 58 T N 1.687 116.117 114.554 -0.207 0.000 2.759 58 T HA -0.193 4.160 4.350 0.004 0.000 0.269 58 T C 1.351 175.975 174.700 -0.128 0.000 1.042 58 T CA 1.999 64.026 62.100 -0.121 0.000 1.140 58 T CB -0.569 68.291 68.868 -0.013 0.000 0.864 58 T HN 0.764 nan 8.240 nan 0.000 0.455 59 Y N 2.293 122.544 120.300 -0.082 0.000 2.569 59 Y HA -0.036 4.516 4.550 0.004 0.000 0.293 59 Y C 2.248 177.924 175.900 -0.373 0.000 1.144 59 Y CA 0.998 59.004 58.100 -0.156 0.000 1.321 59 Y CB -1.463 37.014 38.460 0.029 0.000 0.982 59 Y HN 0.252 nan 8.280 nan 0.000 0.558 60 T N -2.792 111.407 114.554 -0.591 0.000 3.037 60 T HA 0.192 4.544 4.350 0.004 0.000 0.251 60 T C 0.760 175.219 174.700 -0.402 0.000 1.079 60 T CA -0.478 61.232 62.100 -0.650 0.000 1.067 60 T CB -0.144 68.290 68.868 -0.724 0.000 0.948 60 T HN 0.013 nan 8.240 nan 0.000 0.496 61 R N 1.867 122.206 120.500 -0.268 0.000 2.504 61 R HA 0.361 4.704 4.340 0.004 0.000 0.291 61 R C 1.691 177.916 176.300 -0.125 0.000 0.974 61 R CA 0.637 56.647 56.100 -0.149 0.000 1.077 61 R CB -1.085 29.158 30.300 -0.095 0.000 0.926 61 R HN 0.612 nan 8.270 nan 0.000 0.407 62 G N 0.498 109.249 108.800 -0.081 0.000 2.179 62 G HA2 -0.319 3.643 3.960 0.004 0.000 0.260 62 G HA3 -0.319 3.643 3.960 0.004 0.000 0.260 62 G C 0.325 175.184 174.900 -0.068 0.000 0.977 62 G CA 0.343 45.405 45.100 -0.063 0.000 0.641 62 G HN 0.919 nan 8.290 nan 0.000 0.533 63 A N -0.400 122.359 122.820 -0.102 0.000 2.286 63 A HA 0.804 5.126 4.320 0.004 0.000 0.286 63 A C 0.424 178.072 177.584 0.107 0.000 1.097 63 A CA 0.832 52.828 52.037 -0.068 0.000 0.821 63 A CB 0.835 19.671 19.000 -0.274 0.000 1.076 63 A HN 0.694 nan 8.150 nan 0.000 0.490 64 T N 0.352 114.991 114.554 0.141 0.000 2.823 64 T HA 0.679 5.032 4.350 0.004 0.000 0.279 64 T C 0.310 175.074 174.700 0.106 0.000 0.998 64 T CA 0.230 62.391 62.100 0.101 0.000 0.994 64 T CB 1.660 70.530 68.868 0.004 0.000 0.960 64 T HN 1.160 nan 8.240 nan 0.000 0.448 65 G N 0.959 109.659 108.800 -0.166 0.000 2.949 65 G HA2 0.659 4.621 3.960 0.004 0.000 0.285 65 G HA3 0.659 4.621 3.960 0.004 0.000 0.285 65 G C -1.210 173.453 174.900 -0.395 0.000 1.395 65 G CA -0.645 44.145 45.100 -0.518 0.000 0.901 65 G HN 0.604 nan 8.290 nan 0.000 0.519 66 T N 0.782 115.104 114.554 -0.386 0.000 2.779 66 T HA 0.442 4.794 4.350 0.004 0.000 0.280 66 T C -0.227 174.325 174.700 -0.246 0.000 0.987 66 T CA -0.112 61.836 62.100 -0.254 0.000 0.966 66 T CB 1.335 70.104 68.868 -0.165 0.000 0.933 66 T HN 0.293 nan 8.240 nan 0.000 0.442 67 I N 3.781 124.230 120.570 -0.201 0.000 2.533 67 I HA 0.050 4.222 4.170 0.004 0.000 0.284 67 I C 1.379 177.458 176.117 -0.063 0.000 1.109 67 I CA 0.252 61.477 61.300 -0.126 0.000 1.412 67 I CB 0.940 38.883 38.000 -0.095 0.000 1.396 67 I HN 0.570 nan 8.210 nan 0.000 0.543 68 V N 3.274 123.167 119.914 -0.036 0.000 3.605 68 V HA 0.474 4.597 4.120 0.004 0.000 0.284 68 V C 0.532 176.633 176.094 0.011 0.000 1.386 68 V CA -0.156 62.133 62.300 -0.018 0.000 1.053 68 V CB -0.437 31.372 31.823 -0.024 0.000 0.857 68 V HN 0.810 nan 8.190 nan 0.000 0.436 69 R N -0.092 120.429 120.500 0.036 0.000 2.725 69 R HA 0.442 4.784 4.340 0.004 0.000 0.254 69 R C -2.429 173.896 176.300 0.041 0.000 1.076 69 R CA -0.747 55.375 56.100 0.036 0.000 0.940 69 R CB 1.529 31.849 30.300 0.033 0.000 1.260 69 R HN 0.201 nan 8.270 nan 0.000 0.466 70 L N 5.299 126.517 121.223 -0.008 0.000 2.270 70 L HA 0.203 4.546 4.340 0.004 0.000 0.286 70 L C 1.443 178.324 176.870 0.018 0.000 1.059 70 L CA 0.037 54.817 54.840 -0.100 0.000 0.839 70 L CB 1.477 43.362 42.059 -0.289 0.000 1.221 70 L HN 0.658 nan 8.230 nan 0.000 0.431 71 V N 2.389 122.264 119.914 -0.064 0.000 2.358 71 V HA 0.017 4.139 4.120 0.004 0.000 0.246 71 V C 0.281 176.391 176.094 0.027 0.000 1.047 71 V CA 1.159 63.412 62.300 -0.079 0.000 1.035 71 V CB -1.153 30.520 31.823 -0.250 0.000 0.658 71 V HN 0.715 nan 8.190 nan 0.000 0.452 72 Y N -2.383 118.030 120.300 0.188 0.000 3.035 72 Y HA 0.700 5.252 4.550 0.004 0.000 0.388 72 Y C -1.059 174.760 175.900 -0.136 0.000 1.268 72 Y CA -2.116 56.005 58.100 0.035 0.000 1.128 72 Y CB 0.206 38.636 38.460 -0.050 0.000 1.820 72 Y HN 0.088 nan 8.280 nan 0.000 0.432 73 E N 0.790 120.963 120.200 -0.044 0.000 2.212 73 E HA 0.713 5.065 4.350 0.004 0.000 0.268 73 E C -1.226 175.375 176.600 0.002 0.000 0.902 73 E CA -1.004 55.241 56.400 -0.258 0.000 0.779 73 E CB 2.193 31.513 29.700 -0.634 0.000 1.172 73 E HN 0.726 nan 8.360 nan 0.000 0.409 74 S N 2.165 117.842 115.700 -0.040 0.000 2.611 74 S HA 0.390 4.863 4.470 0.004 0.000 0.270 74 S C -2.955 171.541 174.600 -0.173 0.000 1.131 74 S CA -1.246 56.771 58.200 -0.305 0.000 0.826 74 S CB 1.221 64.167 63.200 -0.424 0.000 1.095 74 S HN 0.130 nan 8.310 nan 0.000 0.461 75 P HA 0.371 nan 4.420 nan 0.000 0.272 75 P C -0.960 176.431 177.300 0.152 0.000 1.223 75 P CA -0.110 62.900 63.100 -0.151 0.000 0.784 75 P CB 0.422 31.967 31.700 -0.258 0.000 0.923 76 A N 2.623 125.581 122.820 0.231 0.000 2.445 76 A HA 0.368 4.691 4.320 0.004 0.000 0.242 76 A C 1.654 179.424 177.584 0.309 0.000 1.075 76 A CA 0.458 52.693 52.037 0.330 0.000 0.777 76 A CB -0.448 18.670 19.000 0.196 0.000 1.013 76 A HN 0.599 nan 8.150 nan 0.000 0.493 77 A N 1.257 124.300 122.820 0.371 0.000 1.940 77 A HA -0.119 4.203 4.320 0.004 0.000 0.219 77 A C 1.667 179.507 177.584 0.427 0.000 1.176 77 A CA 2.101 54.349 52.037 0.351 0.000 0.631 77 A CB -0.581 18.621 19.000 0.338 0.000 0.814 77 A HN 0.874 nan 8.150 nan 0.000 0.446 78 E N 0.342 120.779 120.200 0.395 0.000 2.209 78 E HA -0.148 4.205 4.350 0.004 0.000 0.196 78 E C 1.218 178.087 176.600 0.447 0.000 0.993 78 E CA 1.484 58.167 56.400 0.471 0.000 0.819 78 E CB -0.084 29.808 29.700 0.320 0.000 0.745 78 E HN 0.639 nan 8.360 nan 0.000 0.477 79 D N -0.692 119.896 120.400 0.313 0.000 2.431 79 D HA -0.039 4.604 4.640 0.004 0.000 0.235 79 D C 1.678 178.113 176.300 0.225 0.000 0.980 79 D CA 0.323 54.478 54.000 0.259 0.000 0.912 79 D CB -0.145 40.752 40.800 0.162 0.000 1.056 79 D HN 0.163 nan 8.370 nan 0.000 0.494 80 E N 1.052 121.352 120.200 0.167 0.000 2.118 80 E HA -0.143 4.210 4.350 0.004 0.000 0.195 80 E C 1.771 178.392 176.600 0.035 0.000 0.992 80 E CA 0.951 57.408 56.400 0.095 0.000 0.804 80 E CB 0.074 29.814 29.700 0.067 0.000 0.741 80 E HN 0.116 nan 8.360 nan 0.000 0.458 81 A N -0.523 122.295 122.820 -0.003 0.000 2.216 81 A HA -0.076 4.246 4.320 0.004 0.000 0.214 81 A C 1.016 178.250 177.584 -0.583 0.000 1.160 81 A CA 0.663 52.497 52.037 -0.338 0.000 0.725 81 A CB -0.210 18.405 19.000 -0.641 0.000 0.784 81 A HN 0.298 nan 8.150 nan 0.000 0.472 82 F N -1.410 118.534 119.950 -0.011 0.000 2.735 82 F HA 0.399 4.928 4.527 0.004 0.000 0.308 82 F C 1.543 177.377 175.800 0.057 0.000 1.112 82 F CA 0.228 58.234 58.000 0.010 0.000 1.235 82 F CB 0.515 39.534 39.000 0.031 0.000 1.027 82 F HN 0.266 nan 8.300 nan 0.000 0.528 83 G N 0.968 109.857 108.800 0.148 0.000 2.143 83 G HA2 -0.322 3.640 3.960 0.004 0.000 0.248 83 G HA3 -0.322 3.640 3.960 0.004 0.000 0.248 83 G C -0.227 174.761 174.900 0.147 0.000 0.991 83 G CA -0.184 45.009 45.100 0.156 0.000 0.689 83 G HN 0.476 nan 8.290 nan 0.000 0.522 84 N N 0.482 119.273 118.700 0.151 0.000 2.546 84 N HA 0.492 5.235 4.740 0.004 0.000 0.238 84 N C 0.388 175.959 175.510 0.102 0.000 0.984 84 N CA -0.470 52.651 53.050 0.118 0.000 0.935 84 N CB 0.997 39.559 38.487 0.125 0.000 1.122 84 N HN 0.388 nan 8.380 nan 0.000 0.510 85 E N 1.161 121.419 120.200 0.097 0.000 2.603 85 E HA -0.054 4.298 4.350 0.004 0.000 0.211 85 E C 0.654 177.309 176.600 0.091 0.000 0.995 85 E CA 0.014 56.469 56.400 0.093 0.000 0.990 85 E CB 0.355 30.174 29.700 0.197 0.000 1.036 85 E HN 0.672 nan 8.360 nan 0.000 0.475 86 E N 0.900 121.144 120.200 0.074 0.000 2.153 86 E HA -0.108 4.244 4.350 0.004 0.000 0.194 86 E C 0.434 177.068 176.600 0.057 0.000 0.988 86 E CA 0.736 57.175 56.400 0.066 0.000 0.811 86 E CB -0.070 29.657 29.700 0.046 0.000 0.746 86 E HN 0.013 nan 8.360 nan 0.000 0.466 87 N N 0.960 119.685 118.700 0.042 0.000 2.399 87 N HA 0.321 5.063 4.740 0.004 0.000 0.295 87 N C -1.301 174.213 175.510 0.006 0.000 1.048 87 N CA -0.467 52.603 53.050 0.033 0.000 0.886 87 N CB 2.493 41.003 38.487 0.039 0.000 1.185 87 N HN -0.099 nan 8.380 nan 0.000 0.487 88 V N 1.512 121.428 119.914 0.004 0.000 2.604 88 V HA 0.461 4.583 4.120 0.004 0.000 0.305 88 V C -0.043 176.053 176.094 0.003 0.000 1.043 88 V CA -0.708 61.572 62.300 -0.033 0.000 0.888 88 V CB 2.012 33.806 31.823 -0.047 0.000 0.995 88 V HN 0.759 nan 8.190 nan 0.000 0.429 89 E N 2.241 122.471 120.200 0.050 0.000 2.433 89 E HA 0.470 4.822 4.350 0.004 0.000 0.273 89 E C -1.662 175.010 176.600 0.120 0.000 0.950 89 E CA -1.097 55.356 56.400 0.089 0.000 0.796 89 E CB 1.547 31.328 29.700 0.134 0.000 1.330 89 E HN 0.454 nan 8.360 nan 0.000 0.455 90 W N 0.680 122.059 121.300 0.132 0.000 2.218 90 W HA 0.342 5.004 4.660 0.004 0.000 0.326 90 W C -0.571 175.915 176.519 -0.054 0.000 1.276 90 W CA -0.149 57.196 57.345 -0.000 0.000 1.210 90 W CB 0.550 29.880 29.460 -0.218 0.000 1.143 90 W HN 0.327 nan 8.180 nan 0.000 0.563 91 F N 2.482 122.345 119.950 -0.145 0.000 2.469 91 F HA 0.416 4.945 4.527 0.004 0.000 0.332 91 F C -0.545 175.026 175.800 -0.381 0.000 1.103 91 F CA -1.417 56.457 58.000 -0.210 0.000 0.979 91 F CB 0.793 39.528 39.000 -0.441 0.000 1.137 91 F HN 0.127 nan 8.300 nan 0.000 0.463 92 Y N 0.317 120.661 120.300 0.073 0.000 2.446 92 Y HA 0.432 4.984 4.550 0.004 0.000 0.345 92 Y C 0.078 175.969 175.900 -0.014 0.000 0.984 92 Y CA -1.047 57.063 58.100 0.017 0.000 1.058 92 Y CB 2.132 40.580 38.460 -0.020 0.000 1.220 92 Y HN 0.412 nan 8.280 nan 0.000 0.455 93 S N 3.634 119.406 115.700 0.120 0.000 2.452 93 S HA 0.627 5.099 4.470 0.004 0.000 0.284 93 S C -0.774 173.828 174.600 0.003 0.000 1.171 93 S CA -0.400 57.837 58.200 0.063 0.000 1.064 93 S CB -0.300 62.931 63.200 0.051 0.000 0.967 93 S HN 0.511 nan 8.310 nan 0.000 0.484 94 I N 4.608 125.141 120.570 -0.061 0.000 2.474 94 I HA 0.436 4.608 4.170 0.004 0.000 0.294 94 I C -0.708 175.209 176.117 -0.334 0.000 1.005 94 I CA -1.002 60.142 61.300 -0.260 0.000 1.113 94 I CB 2.131 39.879 38.000 -0.420 0.000 1.289 94 I HN 0.240 nan 8.210 nan 0.000 0.436 95 V N 6.297 125.982 119.914 -0.382 0.000 2.370 95 V HA 0.406 4.529 4.120 0.004 0.000 0.283 95 V C -0.530 175.315 176.094 -0.416 0.000 1.023 95 V CA -0.386 61.756 62.300 -0.265 0.000 0.857 95 V CB 1.122 32.870 31.823 -0.126 0.000 0.985 95 V HN 0.363 nan 8.190 nan 0.000 0.443 96 F N 2.522 122.446 119.950 -0.044 0.000 2.492 96 F HA 0.743 5.272 4.527 0.004 0.000 0.327 96 F C 0.641 176.391 175.800 -0.084 0.000 1.079 96 F CA -0.724 57.230 58.000 -0.075 0.000 0.967 96 F CB 1.569 40.514 39.000 -0.092 0.000 1.169 96 F HN 0.517 nan 8.300 nan 0.000 0.472 97 A N 2.564 125.440 122.820 0.094 0.000 2.366 97 A HA 0.240 4.563 4.320 0.004 0.000 0.272 97 A C 1.096 178.638 177.584 -0.071 0.000 1.135 97 A CA -0.494 51.547 52.037 0.008 0.000 0.804 97 A CB 0.556 19.559 19.000 0.005 0.000 1.064 97 A HN 0.841 nan 8.150 nan 0.000 0.499 98 Q N 1.980 121.670 119.800 -0.183 0.000 2.152 98 Q HA -0.239 4.104 4.340 0.004 0.000 0.206 98 Q C 1.830 177.634 176.000 -0.327 0.000 0.985 98 Q CA 2.262 57.822 55.803 -0.405 0.000 0.863 98 Q CB -0.256 27.868 28.738 -1.024 0.000 0.904 98 Q HN 1.001 nan 8.270 nan 0.000 0.422 99 K N 0.092 120.407 120.400 -0.142 0.000 2.280 99 K HA -0.124 4.198 4.320 0.004 0.000 0.202 99 K C 0.767 177.351 176.600 -0.028 0.000 1.047 99 K CA 1.420 57.730 56.287 0.040 0.000 0.942 99 K CB 0.061 32.627 32.500 0.110 0.000 0.739 99 K HN -0.015 nan 8.250 nan 0.000 0.457 100 D N 0.712 121.054 120.400 -0.097 0.000 2.349 100 D HA 0.066 4.709 4.640 0.004 0.000 0.215 100 D C 1.682 177.828 176.300 -0.256 0.000 1.016 100 D CA 0.528 54.461 54.000 -0.112 0.000 0.870 100 D CB 0.292 41.064 40.800 -0.047 0.000 0.917 100 D HN 0.268 nan 8.370 nan 0.000 0.524 101 L N -1.695 119.246 121.223 -0.471 0.000 2.362 101 L HA 0.175 4.518 4.340 0.004 0.000 0.204 101 L C 0.117 176.465 176.870 -0.870 0.000 1.060 101 L CA 0.197 54.482 54.840 -0.926 0.000 0.827 101 L CB 0.240 41.356 42.059 -1.570 0.000 1.027 101 L HN -0.060 nan 8.230 nan 0.000 0.474 102 W N 0.154 121.444 121.300 -0.016 0.000 2.318 102 W HA 0.368 5.030 4.660 0.004 0.000 0.315 102 W C -1.904 174.669 176.519 0.090 0.000 1.033 102 W CA -1.767 55.606 57.345 0.047 0.000 1.275 102 W CB 0.283 29.808 29.460 0.108 0.000 1.250 102 W HN -0.243 nan 8.180 nan 0.000 0.421 103 P HA -0.306 nan 4.420 nan 0.000 0.217 103 P C 1.586 178.993 177.300 0.180 0.000 1.151 103 P CA 1.887 65.083 63.100 0.160 0.000 0.849 103 P CB 0.304 32.074 31.700 0.117 0.000 0.787 104 E N -1.246 119.080 120.200 0.211 0.000 2.502 104 E HA -0.125 4.227 4.350 0.004 0.000 0.194 104 E C 0.087 176.792 176.600 0.175 0.000 1.062 104 E CA -0.157 56.335 56.400 0.154 0.000 0.867 104 E CB -1.018 28.741 29.700 0.099 0.000 0.888 104 E HN 0.263 nan 8.360 nan 0.000 0.510 105 Y N 2.400 122.801 120.300 0.169 0.000 2.717 105 Y HA -0.051 4.500 4.550 0.003 0.000 0.330 105 Y C 0.704 176.691 175.900 0.145 0.000 1.217 105 Y CA 0.444 58.655 58.100 0.184 0.000 1.506 105 Y CB 0.612 39.217 38.460 0.240 0.000 1.268 105 Y HN -0.082 nan 8.280 nan 0.000 0.561 106 S N 3.645 119.295 115.700 -0.084 0.000 2.549 106 S HA 0.022 4.495 4.470 0.004 0.000 0.279 106 S C 0.841 175.456 174.600 0.026 0.000 1.321 106 S CA -0.791 57.387 58.200 -0.037 0.000 1.054 106 S CB 0.386 63.503 63.200 -0.139 0.000 0.899 106 S HN 0.751 nan 8.310 nan 0.000 0.497 107 D N 3.550 123.946 120.400 -0.006 0.000 2.309 107 D HA -0.064 4.578 4.640 0.004 0.000 0.212 107 D C 1.581 177.829 176.300 -0.087 0.000 0.968 107 D CA 1.039 55.042 54.000 0.005 0.000 0.882 107 D CB -0.214 40.581 40.800 -0.008 0.000 0.918 107 D HN 0.599 nan 8.370 nan 0.000 0.503 108 T N 0.283 114.669 114.554 -0.280 0.000 2.833 108 T HA -0.124 4.228 4.350 0.004 0.000 0.269 108 T C 0.682 175.084 174.700 -0.497 0.000 1.054 108 T CA 0.688 62.489 62.100 -0.498 0.000 1.135 108 T CB -0.103 68.241 68.868 -0.874 0.000 0.869 108 T HN 0.091 nan 8.240 nan 0.000 0.466 109 F N 0.645 120.626 119.950 0.051 0.000 2.701 109 F HA 0.614 5.143 4.527 0.003 0.000 0.315 109 F C 1.270 177.191 175.800 0.202 0.000 1.277 109 F CA -1.634 56.436 58.000 0.117 0.000 1.180 109 F CB -0.578 38.490 39.000 0.115 0.000 1.273 109 F HN 0.008 nan 8.300 nan 0.000 0.532 110 A N 0.182 123.133 122.820 0.218 0.000 2.125 110 A HA -0.147 4.175 4.320 0.004 0.000 0.219 110 A C 1.919 179.598 177.584 0.158 0.000 1.156 110 A CA 1.470 53.611 52.037 0.174 0.000 0.671 110 A CB -0.305 18.749 19.000 0.091 0.000 0.794 110 A HN 0.437 nan 8.150 nan 0.000 0.459 111 N N 0.500 119.301 118.700 0.168 0.000 2.280 111 N HA 0.028 4.771 4.740 0.004 0.000 0.192 111 N C -0.793 174.787 175.510 0.116 0.000 1.109 111 N CA 0.047 53.169 53.050 0.120 0.000 0.855 111 N CB 0.040 38.586 38.487 0.099 0.000 0.974 111 N HN 0.348 nan 8.380 nan 0.000 0.482 112 D N 1.377 121.879 120.400 0.171 0.000 2.443 112 D HA 0.088 4.731 4.640 0.004 0.000 0.239 112 D C 0.979 177.291 176.300 0.020 0.000 1.136 112 D CA 0.724 54.796 54.000 0.120 0.000 0.879 112 D CB 0.911 41.847 40.800 0.227 0.000 1.195 112 D HN 0.206 nan 8.370 nan 0.000 0.443 113 T N -1.363 113.205 114.554 0.023 0.000 2.838 113 T HA 0.702 5.055 4.350 0.004 0.000 0.292 113 T C -0.782 173.953 174.700 0.058 0.000 1.113 113 T CA -1.065 61.050 62.100 0.025 0.000 1.008 113 T CB 1.176 70.066 68.868 0.035 0.000 1.259 113 T HN 0.287 nan 8.240 nan 0.000 0.520 114 L N 0.204 121.495 121.223 0.113 0.000 2.438 114 L HA 0.704 5.046 4.340 0.004 0.000 0.270 114 L C -0.995 176.005 176.870 0.218 0.000 0.972 114 L CA -0.491 54.452 54.840 0.172 0.000 0.831 114 L CB 1.890 44.076 42.059 0.212 0.000 1.273 114 L HN 0.961 nan 8.230 nan 0.000 0.405 115 E N 3.095 123.396 120.200 0.169 0.000 2.187 115 E HA 0.570 4.923 4.350 0.004 0.000 0.268 115 E C -1.477 175.224 176.600 0.169 0.000 0.896 115 E CA -0.313 56.169 56.400 0.136 0.000 0.766 115 E CB 2.073 31.819 29.700 0.076 0.000 1.142 115 E HN 0.640 nan 8.360 nan 0.000 0.408 116 T N 2.459 117.118 114.554 0.175 0.000 2.792 116 T HA 0.281 4.633 4.350 0.004 0.000 0.303 116 T C -1.608 173.171 174.700 0.132 0.000 1.310 116 T CA -0.647 61.553 62.100 0.167 0.000 1.007 116 T CB 1.413 70.398 68.868 0.195 0.000 1.335 116 T HN 0.469 nan 8.240 nan 0.000 0.504 117 E N 1.691 121.970 120.200 0.132 0.000 2.179 117 E HA 0.590 4.942 4.350 0.004 0.000 0.275 117 E C -0.779 175.881 176.600 0.101 0.000 0.945 117 E CA -0.881 55.606 56.400 0.146 0.000 0.792 117 E CB 1.401 31.237 29.700 0.227 0.000 1.125 117 E HN 0.299 nan 8.360 nan 0.000 0.397 118 I N 3.591 124.196 120.570 0.059 0.000 2.569 118 I HA 0.285 4.458 4.170 0.004 0.000 0.290 118 I C -2.452 173.583 176.117 -0.136 0.000 1.088 118 I CA -2.762 58.495 61.300 -0.072 0.000 1.047 118 I CB 1.728 39.684 38.000 -0.074 0.000 1.237 118 I HN 0.295 nan 8.210 nan 0.000 0.421 119 P HA 0.141 nan 4.420 nan 0.000 0.274 119 P C 0.640 177.952 177.300 0.021 0.000 1.231 119 P CA -0.099 62.655 63.100 -0.576 0.000 0.790 119 P CB 1.438 32.645 31.700 -0.822 0.000 0.951 120 E N 2.374 122.695 120.200 0.201 0.000 2.147 120 E HA -0.272 4.080 4.350 0.004 0.000 0.199 120 E C 1.936 178.662 176.600 0.210 0.000 1.005 120 E CA 1.514 58.137 56.400 0.371 0.000 0.810 120 E CB -0.083 29.930 29.700 0.520 0.000 0.736 120 E HN 0.409 nan 8.360 nan 0.000 0.460 121 R N -0.749 119.811 120.500 0.101 0.000 2.170 121 R HA -0.192 4.150 4.340 0.004 0.000 0.242 121 R C 1.331 177.555 176.300 -0.127 0.000 1.145 121 R CA 1.797 57.877 56.100 -0.034 0.000 0.984 121 R CB -0.641 29.570 30.300 -0.149 0.000 0.869 121 R HN 0.282 nan 8.270 nan 0.000 0.455 122 Y N 1.109 121.393 120.300 -0.027 0.000 2.511 122 Y HA 0.301 4.854 4.550 0.005 0.000 0.279 122 Y C 0.600 176.453 175.900 -0.077 0.000 1.157 122 Y CA -0.210 57.858 58.100 -0.052 0.000 1.300 122 Y CB 0.403 38.817 38.460 -0.075 0.000 1.052 122 Y HN -0.073 nan 8.280 nan 0.000 0.529 123 L N 1.655 122.898 121.223 0.033 0.000 2.325 123 L HA 0.419 4.761 4.340 0.004 0.000 0.279 123 L C -0.228 176.600 176.870 -0.070 0.000 1.054 123 L CA -0.678 54.059 54.840 -0.171 0.000 0.804 123 L CB 1.461 43.178 42.059 -0.569 0.000 1.200 123 L HN 0.131 nan 8.230 nan 0.000 0.436 124 E N 1.223 121.330 120.200 -0.154 0.000 2.331 124 E HA 0.336 4.688 4.350 0.004 0.000 0.275 124 E C -1.253 175.309 176.600 -0.064 0.000 0.895 124 E CA -1.235 55.178 56.400 0.023 0.000 0.753 124 E CB 2.034 31.748 29.700 0.023 0.000 1.216 124 E HN 0.258 nan 8.360 nan 0.000 0.434 125 K N 1.878 122.341 120.400 0.105 0.000 2.511 125 K HA 0.151 4.473 4.320 0.004 0.000 0.280 125 K C -0.400 176.188 176.600 -0.019 0.000 1.008 125 K CA 0.640 56.962 56.287 0.059 0.000 1.050 125 K CB 0.427 33.000 32.500 0.121 0.000 0.889 125 K HN 0.631 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.786 122.820 -0.057 0.000 2.254 126 A HA 0.000 4.322 4.320 0.004 0.000 0.244 126 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 126 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486