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 2vm2_1_A DATA FIRST_RESID 6 DATA SEQUENCE GAVIACHTKQ EFDTHMANGK DTGKLVIIDF TASWCGPCRV IAPVFAEYAK DATA SEQUENCE KFPGAIFLKV DVDELKDVAE AYNVEAMPTF LFIKDGEKVD SVVGGRKDDI DATA SEQUENCE HTKIVALMGS 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 6 G C 0.000 174.830 174.900 -0.116 0.000 0.946 6 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 7 A N 1.290 124.053 122.820 -0.095 0.000 2.475 7 A HA 0.870 5.178 4.320 -0.020 0.000 0.301 7 A C -0.208 177.322 177.584 -0.091 0.000 1.059 7 A CA -0.673 51.302 52.037 -0.102 0.000 0.710 7 A CB 1.889 20.854 19.000 -0.058 0.000 1.288 7 A HN 1.236 nan 8.150 nan 0.000 0.408 8 V N 2.127 121.983 119.914 -0.096 0.000 2.585 8 V HA 0.127 4.235 4.120 -0.020 0.000 0.296 8 V C -0.080 176.006 176.094 -0.013 0.000 1.035 8 V CA 0.609 62.901 62.300 -0.012 0.000 1.084 8 V CB 0.549 32.404 31.823 0.054 0.000 0.953 8 V HN 0.582 nan 8.190 nan 0.000 0.483 9 I N 4.583 125.132 120.570 -0.035 0.000 2.328 9 I HA 0.458 4.617 4.170 -0.020 0.000 0.287 9 I C 0.651 176.698 176.117 -0.118 0.000 1.012 9 I CA -0.150 61.072 61.300 -0.130 0.000 1.195 9 I CB 1.331 39.119 38.000 -0.353 0.000 1.350 9 I HN 0.672 nan 8.210 nan 0.000 0.464 10 A N 6.144 128.890 122.820 -0.124 0.000 2.444 10 A HA 0.285 4.593 4.320 -0.020 0.000 0.273 10 A C -0.118 177.244 177.584 -0.369 0.000 1.136 10 A CA -0.217 51.663 52.037 -0.262 0.000 0.799 10 A CB -0.298 18.530 19.000 -0.288 0.000 1.081 10 A HN 0.811 nan 8.150 nan 0.000 0.509 11 C N 3.842 122.975 119.300 -0.279 0.000 2.246 11 C HA 0.367 4.815 4.460 -0.020 0.000 0.329 11 C C 1.209 176.086 174.990 -0.188 0.000 1.221 11 C CA -0.516 58.428 59.018 -0.124 0.000 1.697 11 C CB -1.093 26.714 27.740 0.111 0.000 2.312 11 C HN 0.941 nan 8.230 nan 0.000 0.509 12 H N 0.911 120.026 119.070 0.075 0.000 2.563 12 H HA 0.092 4.636 4.556 -0.021 0.000 0.264 12 H C 1.144 176.507 175.328 0.058 0.000 0.957 12 H CA 0.749 56.828 56.048 0.052 0.000 1.173 12 H CB 0.482 30.270 29.762 0.044 0.000 1.420 12 H HN 0.734 nan 8.280 nan 0.000 0.551 13 T N -3.218 111.437 114.554 0.168 0.000 2.883 13 T HA 0.255 4.593 4.350 -0.020 0.000 0.296 13 T C 1.034 175.823 174.700 0.149 0.000 1.117 13 T CA -0.980 61.201 62.100 0.134 0.000 1.006 13 T CB 3.176 72.116 68.868 0.120 0.000 1.191 13 T HN -0.064 nan 8.240 nan 0.000 0.508 14 K N -0.022 120.457 120.400 0.132 0.000 2.097 14 K HA -0.184 4.124 4.320 -0.020 0.000 0.206 14 K C 1.895 178.621 176.600 0.211 0.000 1.049 14 K CA 1.592 57.986 56.287 0.178 0.000 0.933 14 K CB -0.148 32.429 32.500 0.129 0.000 0.717 14 K HN 0.543 nan 8.250 nan 0.000 0.442 15 Q N 0.720 120.605 119.800 0.141 0.000 2.084 15 Q HA -0.176 4.153 4.340 -0.020 0.000 0.202 15 Q C 1.832 177.894 176.000 0.103 0.000 0.978 15 Q CA 1.854 57.720 55.803 0.105 0.000 0.844 15 Q CB -0.138 28.643 28.738 0.072 0.000 0.898 15 Q HN 0.427 nan 8.270 nan 0.000 0.426 16 E N -0.565 119.718 120.200 0.138 0.000 2.051 16 E HA -0.193 4.145 4.350 -0.020 0.000 0.192 16 E C 1.623 178.359 176.600 0.226 0.000 0.991 16 E CA 0.842 57.339 56.400 0.162 0.000 0.799 16 E CB -0.199 29.614 29.700 0.188 0.000 0.748 16 E HN 0.328 nan 8.360 nan 0.000 0.449 17 F N 2.112 122.117 119.950 0.091 0.000 2.065 17 F HA -0.273 4.244 4.527 -0.017 0.000 0.298 17 F C 1.772 177.621 175.800 0.081 0.000 1.112 17 F CA 2.195 60.241 58.000 0.078 0.000 1.212 17 F CB -0.320 38.714 39.000 0.057 0.000 0.975 17 F HN 0.057 nan 8.300 nan 0.000 0.476 18 D N -0.792 119.642 120.400 0.057 0.000 2.144 18 D HA -0.171 4.457 4.640 -0.020 0.000 0.199 18 D C 2.356 178.585 176.300 -0.120 0.000 0.984 18 D CA 1.849 55.818 54.000 -0.052 0.000 0.834 18 D CB -0.920 39.924 40.800 0.073 0.000 0.955 18 D HN 0.345 nan 8.370 nan 0.000 0.465 19 T N -0.288 114.197 114.554 -0.114 0.000 2.777 19 T HA -0.144 4.194 4.350 -0.020 0.000 0.266 19 T C 1.681 176.219 174.700 -0.270 0.000 1.040 19 T CA 1.020 63.004 62.100 -0.194 0.000 1.141 19 T CB -0.097 68.635 68.868 -0.227 0.000 0.868 19 T HN 0.223 nan 8.240 nan 0.000 0.444 20 H N 0.242 119.238 119.070 -0.124 0.000 2.395 20 H HA 0.076 4.621 4.556 -0.019 0.000 0.299 20 H C 2.416 177.622 175.328 -0.203 0.000 1.070 20 H CA 1.182 57.146 56.048 -0.140 0.000 1.356 20 H CB -0.211 29.477 29.762 -0.122 0.000 1.401 20 H HN 0.358 nan 8.280 nan 0.000 0.524 21 M N 0.435 119.893 119.600 -0.236 0.000 2.108 21 M HA -0.117 4.351 4.480 -0.020 0.000 0.261 21 M C 2.636 178.849 176.300 -0.145 0.000 1.066 21 M CA 1.189 56.316 55.300 -0.288 0.000 1.107 21 M CB -0.928 31.364 32.600 -0.513 0.000 1.356 21 M HN 0.219 nan 8.290 nan 0.000 0.406 22 A N 0.428 123.176 122.820 -0.121 0.000 1.877 22 A HA -0.224 4.085 4.320 -0.020 0.000 0.216 22 A C 1.956 179.505 177.584 -0.058 0.000 1.186 22 A CA 2.236 54.228 52.037 -0.074 0.000 0.620 22 A CB -1.084 17.875 19.000 -0.068 0.000 0.822 22 A HN 0.560 nan 8.150 nan 0.000 0.443 23 N N 0.043 118.705 118.700 -0.063 0.000 2.061 23 N HA -0.106 4.622 4.740 -0.020 0.000 0.193 23 N C 1.752 177.250 175.510 -0.021 0.000 1.030 23 N CA 2.390 55.419 53.050 -0.034 0.000 0.856 23 N CB -0.706 37.772 38.487 -0.015 0.000 1.023 23 N HN 0.309 nan 8.380 nan 0.000 0.424 24 G N 0.334 109.116 108.800 -0.029 0.000 2.421 24 G HA2 -0.294 3.654 3.960 -0.020 0.000 0.216 24 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.216 24 G C 1.528 176.412 174.900 -0.028 0.000 1.171 24 G CA 0.999 46.080 45.100 -0.031 0.000 0.775 24 G HN 0.442 nan 8.290 nan 0.000 0.543 25 K N 0.297 120.678 120.400 -0.032 0.000 2.032 25 K HA -0.172 4.136 4.320 -0.020 0.000 0.209 25 K C 2.157 178.749 176.600 -0.014 0.000 1.048 25 K CA 1.873 58.149 56.287 -0.019 0.000 0.927 25 K CB -0.300 32.190 32.500 -0.017 0.000 0.712 25 K HN 0.277 nan 8.250 nan 0.000 0.441 26 D N -0.521 119.869 120.400 -0.016 0.000 2.117 26 D HA -0.137 4.491 4.640 -0.020 0.000 0.197 26 D C 1.636 177.932 176.300 -0.008 0.000 0.987 26 D CA 2.021 56.013 54.000 -0.012 0.000 0.829 26 D CB -0.019 40.772 40.800 -0.015 0.000 0.961 26 D HN 0.429 nan 8.370 nan 0.000 0.460 27 T N -3.978 110.571 114.554 -0.007 0.000 3.107 27 T HA 0.293 4.631 4.350 -0.020 0.000 0.249 27 T C 1.620 176.318 174.700 -0.002 0.000 1.096 27 T CA 0.491 62.590 62.100 -0.002 0.000 1.012 27 T CB 0.140 69.010 68.868 0.002 0.000 0.977 27 T HN 0.274 nan 8.240 nan 0.000 0.527 28 G N 1.529 110.326 108.800 -0.005 0.000 2.160 28 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.251 28 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.251 28 G C -0.143 174.752 174.900 -0.008 0.000 1.008 28 G CA 0.107 45.204 45.100 -0.005 0.000 0.724 28 G HN 0.655 nan 8.290 nan 0.000 0.514 29 K N -0.488 119.905 120.400 -0.011 0.000 2.143 29 K HA 0.566 4.875 4.320 -0.020 0.000 0.272 29 K C 0.452 177.030 176.600 -0.037 0.000 1.001 29 K CA -1.065 55.212 56.287 -0.017 0.000 0.915 29 K CB 1.681 34.175 32.500 -0.010 0.000 1.047 29 K HN 0.147 nan 8.250 nan 0.000 0.458 30 L N 3.092 124.285 121.223 -0.050 0.000 2.499 30 L HA 0.031 4.359 4.340 -0.020 0.000 0.273 30 L C -0.923 175.863 176.870 -0.140 0.000 1.195 30 L CA 0.391 55.185 54.840 -0.076 0.000 0.882 30 L CB 0.601 42.605 42.059 -0.090 0.000 1.133 30 L HN 0.272 nan 8.230 nan 0.000 0.483 31 V N 6.789 126.618 119.914 -0.141 0.000 2.459 31 V HA 0.450 4.558 4.120 -0.020 0.000 0.295 31 V C -0.219 175.702 176.094 -0.287 0.000 1.029 31 V CA -0.463 61.712 62.300 -0.209 0.000 0.874 31 V CB 1.554 33.287 31.823 -0.150 0.000 0.985 31 V HN 0.589 nan 8.190 nan 0.000 0.438 32 I N 5.900 126.206 120.570 -0.441 0.000 2.382 32 I HA 0.487 4.645 4.170 -0.020 0.000 0.286 32 I C -0.297 175.700 176.117 -0.200 0.000 1.002 32 I CA -0.061 60.941 61.300 -0.496 0.000 1.135 32 I CB 1.471 39.040 38.000 -0.719 0.000 1.288 32 I HN 0.395 nan 8.210 nan 0.000 0.448 33 I N 4.590 125.002 120.570 -0.264 0.000 2.336 33 I HA 0.295 4.453 4.170 -0.020 0.000 0.292 33 I C -0.302 175.524 176.117 -0.484 0.000 0.991 33 I CA -0.498 60.593 61.300 -0.348 0.000 1.227 33 I CB 1.169 38.819 38.000 -0.583 0.000 1.366 33 I HN 0.477 nan 8.210 nan 0.000 0.466 34 D N 7.112 127.150 120.400 -0.604 0.000 2.428 34 D HA 0.240 4.868 4.640 -0.020 0.000 0.221 34 D C -0.855 174.969 176.300 -0.792 0.000 1.123 34 D CA -0.312 53.121 54.000 -0.946 0.000 0.869 34 D CB 0.333 40.377 40.800 -1.261 0.000 1.032 34 D HN 0.157 nan 8.370 nan 0.000 0.506 35 F N 2.725 122.316 119.950 -0.598 0.000 2.438 35 F HA 0.269 4.783 4.527 -0.022 0.000 0.360 35 F C 1.269 176.795 175.800 -0.457 0.000 1.118 35 F CA -0.015 57.729 58.000 -0.428 0.000 1.164 35 F CB 1.322 40.128 39.000 -0.325 0.000 1.131 35 F HN 0.113 nan 8.300 nan 0.000 0.527 36 T N 2.339 116.753 114.554 -0.235 0.000 2.838 36 T HA 0.896 5.234 4.350 -0.020 0.000 0.292 36 T C -1.414 173.073 174.700 -0.355 0.000 1.113 36 T CA -0.619 61.284 62.100 -0.328 0.000 1.008 36 T CB 1.534 70.204 68.868 -0.330 0.000 1.259 36 T HN 0.688 nan 8.240 nan 0.000 0.520 37 A N 0.660 123.155 122.820 -0.541 0.000 2.572 37 A HA 0.649 4.957 4.320 -0.020 0.000 0.295 37 A C 0.791 177.986 177.584 -0.649 0.000 1.072 37 A CA -0.385 51.209 52.037 -0.739 0.000 0.691 37 A CB 1.234 19.294 19.000 -1.566 0.000 1.291 37 A HN 0.711 nan 8.150 nan 0.000 0.404 38 S N 0.542 115.988 115.700 -0.422 0.000 2.453 38 S HA -0.081 4.377 4.470 -0.020 0.000 0.231 38 S C 1.248 175.781 174.600 -0.111 0.000 1.005 38 S CA 1.465 59.550 58.200 -0.192 0.000 0.949 38 S CB -0.272 62.900 63.200 -0.047 0.000 0.774 38 S HN 0.871 nan 8.310 nan 0.000 0.510 39 W N -0.246 121.054 121.300 -0.001 0.000 3.047 39 W HA 0.385 5.045 4.660 0.000 0.000 0.250 39 W C 0.423 176.941 176.519 -0.001 0.000 1.314 39 W CA -0.682 56.663 57.345 -0.001 0.000 1.540 39 W CB -0.923 28.535 29.460 -0.002 0.000 1.127 39 W HN 0.184 nan 8.180 nan 0.000 0.679 40 C N 3.796 122.972 119.300 -0.206 0.000 2.225 40 C HA 0.552 5.000 4.460 -0.020 0.000 0.328 40 C C 2.176 177.132 174.990 -0.056 0.000 1.187 40 C CA 0.407 59.321 59.018 -0.173 0.000 1.665 40 C CB -0.294 27.056 27.740 -0.651 0.000 2.253 40 C HN 0.495 nan 8.230 nan 0.000 0.497 41 G N 6.834 115.665 108.800 0.053 0.000 2.514 41 G HA2 -0.160 3.788 3.960 -0.020 0.000 0.217 41 G HA3 -0.160 3.788 3.960 -0.020 0.000 0.217 41 G C -0.636 174.275 174.900 0.017 0.000 1.198 41 G CA 1.310 46.433 45.100 0.039 0.000 0.780 41 G HN 0.615 nan 8.290 nan 0.000 0.565 42 P HA -0.076 nan 4.420 nan 0.000 0.216 42 P C 1.962 179.266 177.300 0.006 0.000 1.150 42 P CA 1.257 64.373 63.100 0.028 0.000 0.843 42 P CB -0.200 31.526 31.700 0.043 0.000 0.787 43 C N -0.959 118.307 119.300 -0.057 0.000 2.429 43 C HA -0.080 4.368 4.460 -0.020 0.000 0.277 43 C C 2.641 177.598 174.990 -0.054 0.000 1.262 43 C CA 0.605 59.565 59.018 -0.097 0.000 1.733 43 C CB -1.498 26.107 27.740 -0.224 0.000 2.010 43 C HN 0.220 nan 8.230 nan 0.000 0.483 44 R N 0.760 121.231 120.500 -0.048 0.000 2.096 44 R HA -0.062 4.267 4.340 -0.020 0.000 0.235 44 R C 2.083 178.384 176.300 0.001 0.000 1.127 44 R CA 0.999 57.085 56.100 -0.024 0.000 0.968 44 R CB -1.194 29.096 30.300 -0.017 0.000 0.861 44 R HN 0.470 nan 8.270 nan 0.000 0.440 45 V N 1.157 121.078 119.914 0.012 0.000 2.295 45 V HA -0.201 3.907 4.120 -0.020 0.000 0.246 45 V C 2.253 178.367 176.094 0.033 0.000 1.049 45 V CA 1.529 63.842 62.300 0.023 0.000 1.024 45 V CB -0.439 31.401 31.823 0.030 0.000 0.648 45 V HN 0.119 nan 8.190 nan 0.000 0.447 46 I N 0.349 120.956 120.570 0.062 0.000 2.928 46 I HA -0.001 4.157 4.170 -0.020 0.000 0.266 46 I C 2.275 178.459 176.117 0.111 0.000 1.234 46 I CA 1.016 62.377 61.300 0.103 0.000 1.483 46 I CB -0.521 37.610 38.000 0.219 0.000 1.097 46 I HN 0.164 nan 8.210 nan 0.000 0.455 47 A N 2.030 124.896 122.820 0.077 0.000 1.865 47 A HA -0.127 4.181 4.320 -0.020 0.000 0.217 47 A C 0.143 177.780 177.584 0.087 0.000 1.191 47 A CA 2.142 54.233 52.037 0.090 0.000 0.623 47 A CB -2.265 16.755 19.000 0.034 0.000 0.826 47 A HN 0.404 nan 8.150 nan 0.000 0.444 48 P HA -0.082 nan 4.420 nan 0.000 0.217 48 P C 1.613 178.865 177.300 -0.081 0.000 1.150 48 P CA 1.489 64.576 63.100 -0.022 0.000 0.832 48 P CB -0.307 31.375 31.700 -0.030 0.000 0.787 49 V N -0.335 119.515 119.914 -0.106 0.000 2.287 49 V HA -0.236 3.872 4.120 -0.020 0.000 0.248 49 V C 2.465 178.299 176.094 -0.433 0.000 1.053 49 V CA 1.858 63.979 62.300 -0.298 0.000 1.027 49 V CB -1.545 30.121 31.823 -0.262 0.000 0.646 49 V HN -0.043 nan 8.190 nan 0.000 0.447 50 F N 1.407 121.197 119.950 -0.267 0.000 2.134 50 F HA -0.087 4.430 4.527 -0.017 0.000 0.299 50 F C 2.297 178.025 175.800 -0.120 0.000 1.097 50 F CA 1.148 59.101 58.000 -0.079 0.000 1.264 50 F CB -0.581 38.512 39.000 0.155 0.000 1.001 50 F HN 0.067 nan 8.300 nan 0.000 0.479 51 A N -0.063 122.715 122.820 -0.070 0.000 1.933 51 A HA -0.168 4.140 4.320 -0.020 0.000 0.218 51 A C 2.144 179.561 177.584 -0.279 0.000 1.175 51 A CA 1.784 53.712 52.037 -0.182 0.000 0.628 51 A CB -0.646 18.311 19.000 -0.073 0.000 0.814 51 A HN 0.397 nan 8.150 nan 0.000 0.444 52 E N -0.671 119.374 120.200 -0.258 0.000 2.107 52 E HA -0.136 4.202 4.350 -0.020 0.000 0.191 52 E C 1.775 178.264 176.600 -0.185 0.000 0.982 52 E CA 1.017 57.283 56.400 -0.224 0.000 0.809 52 E CB -0.503 29.074 29.700 -0.205 0.000 0.756 52 E HN 0.877 nan 8.360 nan 0.000 0.459 53 Y N 0.757 120.913 120.300 -0.241 0.000 2.224 53 Y HA -0.205 4.333 4.550 -0.019 0.000 0.289 53 Y C 2.469 177.951 175.900 -0.697 0.000 1.146 53 Y CA 0.377 58.361 58.100 -0.193 0.000 1.182 53 Y CB -0.124 38.368 38.460 0.054 0.000 0.983 53 Y HN 0.054 nan 8.280 nan 0.000 0.524 54 A N 0.620 122.763 122.820 -1.128 0.000 1.933 54 A HA -0.208 4.100 4.320 -0.020 0.000 0.218 54 A C 2.064 179.330 177.584 -0.530 0.000 1.175 54 A CA 1.698 52.897 52.037 -1.396 0.000 0.628 54 A CB -0.416 17.983 19.000 -1.002 0.000 0.814 54 A HN 0.396 nan 8.150 nan 0.000 0.444 55 K N -0.235 119.955 120.400 -0.350 0.000 2.103 55 K HA -0.073 4.235 4.320 -0.020 0.000 0.204 55 K C 1.897 178.382 176.600 -0.190 0.000 1.052 55 K CA 1.458 57.621 56.287 -0.207 0.000 0.945 55 K CB -0.128 32.272 32.500 -0.166 0.000 0.722 55 K HN 0.389 nan 8.250 nan 0.000 0.443 56 K N -0.124 120.134 120.400 -0.238 0.000 2.288 56 K HA -0.006 4.302 4.320 -0.020 0.000 0.201 56 K C 0.158 176.422 176.600 -0.560 0.000 1.048 56 K CA 0.756 56.803 56.287 -0.400 0.000 0.956 56 K CB 0.225 32.429 32.500 -0.493 0.000 0.746 56 K HN 0.035 nan 8.250 nan 0.000 0.461 57 F N 0.853 120.792 119.950 -0.020 0.000 2.542 57 F HA 0.212 4.727 4.527 -0.020 0.000 0.323 57 F C -1.826 174.037 175.800 0.105 0.000 1.411 57 F CA -1.967 56.085 58.000 0.086 0.000 1.124 57 F CB 1.317 40.469 39.000 0.254 0.000 1.331 57 F HN -0.113 nan 8.300 nan 0.000 0.560 58 P HA -0.120 nan 4.420 nan 0.000 0.225 58 P C 1.612 178.993 177.300 0.135 0.000 1.148 58 P CA 1.092 64.252 63.100 0.100 0.000 0.779 58 P CB 0.235 31.954 31.700 0.033 0.000 0.780 59 G N -0.695 108.204 108.800 0.165 0.000 2.744 59 G HA2 0.230 4.178 3.960 -0.020 0.000 0.211 59 G HA3 0.230 4.178 3.960 -0.020 0.000 0.211 59 G C 0.647 175.619 174.900 0.121 0.000 1.143 59 G CA 0.464 45.641 45.100 0.129 0.000 0.788 59 G HN 0.522 nan 8.290 nan 0.000 0.534 60 A N -0.472 122.460 122.820 0.187 0.000 2.350 60 A HA 0.795 5.104 4.320 -0.020 0.000 0.318 60 A C -0.902 176.753 177.584 0.118 0.000 1.132 60 A CA -0.758 51.324 52.037 0.074 0.000 0.811 60 A CB 1.295 20.258 19.000 -0.062 0.000 1.313 60 A HN 0.106 nan 8.150 nan 0.000 0.454 61 I N 0.721 121.251 120.570 -0.067 0.000 2.354 61 I HA 0.344 4.502 4.170 -0.020 0.000 0.292 61 I C -1.435 174.583 176.117 -0.166 0.000 0.989 61 I CA -0.059 61.233 61.300 -0.013 0.000 1.188 61 I CB 1.161 39.137 38.000 -0.041 0.000 1.342 61 I HN 0.458 nan 8.210 nan 0.000 0.457 62 F N 6.958 126.844 119.950 -0.107 0.000 2.375 62 F HA 0.493 5.008 4.527 -0.021 0.000 0.361 62 F C -0.164 175.629 175.800 -0.012 0.000 1.117 62 F CA -0.441 57.494 58.000 -0.109 0.000 1.037 62 F CB 0.995 39.762 39.000 -0.389 0.000 1.192 62 F HN 0.124 nan 8.300 nan 0.000 0.452 63 L N 3.812 125.141 121.223 0.177 0.000 2.325 63 L HA 0.548 4.876 4.340 -0.020 0.000 0.278 63 L C -0.247 176.671 176.870 0.080 0.000 1.023 63 L CA -0.952 53.925 54.840 0.062 0.000 0.811 63 L CB 2.096 44.134 42.059 -0.035 0.000 1.249 63 L HN 0.474 nan 8.230 nan 0.000 0.431 64 K N 2.281 122.675 120.400 -0.009 0.000 2.244 64 K HA 0.649 4.957 4.320 -0.020 0.000 0.260 64 K C -1.660 174.803 176.600 -0.228 0.000 0.951 64 K CA -0.528 55.679 56.287 -0.134 0.000 0.826 64 K CB 2.031 34.499 32.500 -0.053 0.000 1.108 64 K HN 0.378 nan 8.250 nan 0.000 0.433 65 V N 4.222 123.928 119.914 -0.347 0.000 2.409 65 V HA 0.111 4.219 4.120 -0.020 0.000 0.290 65 V C -0.647 175.340 176.094 -0.179 0.000 1.017 65 V CA -0.955 61.168 62.300 -0.295 0.000 0.841 65 V CB 1.437 32.971 31.823 -0.481 0.000 1.003 65 V HN 0.846 nan 8.190 nan 0.000 0.426 66 D N 3.804 124.140 120.400 -0.107 0.000 2.339 66 D HA 0.078 4.706 4.640 -0.020 0.000 0.256 66 D C 1.247 177.545 176.300 -0.004 0.000 1.214 66 D CA -0.106 53.853 54.000 -0.067 0.000 0.877 66 D CB 2.161 42.946 40.800 -0.026 0.000 1.111 66 D HN 0.454 nan 8.370 nan 0.000 0.478 67 V N 1.607 121.527 119.914 0.009 0.000 2.720 67 V HA -0.122 3.987 4.120 -0.020 0.000 0.256 67 V C 1.128 177.269 176.094 0.079 0.000 1.082 67 V CA 1.279 63.618 62.300 0.065 0.000 1.101 67 V CB -0.167 31.693 31.823 0.062 0.000 0.693 67 V HN 0.407 nan 8.190 nan 0.000 0.479 68 D N -0.014 120.442 120.400 0.093 0.000 2.348 68 D HA -0.006 4.623 4.640 -0.020 0.000 0.211 68 D C 1.939 178.286 176.300 0.079 0.000 0.998 68 D CA 1.065 55.135 54.000 0.115 0.000 0.873 68 D CB 0.692 41.601 40.800 0.181 0.000 0.925 68 D HN 0.748 nan 8.370 nan 0.000 0.524 69 E N 0.147 120.386 120.200 0.066 0.000 2.127 69 E HA 0.070 4.408 4.350 -0.020 0.000 0.191 69 E C 0.513 177.145 176.600 0.054 0.000 0.964 69 E CA 0.214 56.655 56.400 0.067 0.000 0.832 69 E CB 0.472 30.227 29.700 0.091 0.000 0.790 69 E HN 0.073 nan 8.360 nan 0.000 0.465 70 L N 2.090 123.336 121.223 0.039 0.000 2.603 70 L HA 0.313 4.642 4.340 -0.020 0.000 0.242 70 L C 0.651 177.533 176.870 0.019 0.000 1.169 70 L CA -0.258 54.594 54.840 0.019 0.000 1.029 70 L CB 0.856 42.902 42.059 -0.021 0.000 1.361 70 L HN 0.014 nan 8.230 nan 0.000 0.439 71 K N 0.493 120.907 120.400 0.023 0.000 2.148 71 K HA -0.156 4.152 4.320 -0.020 0.000 0.204 71 K C 1.569 178.167 176.600 -0.003 0.000 1.050 71 K CA 1.583 57.879 56.287 0.016 0.000 0.942 71 K CB 0.119 32.631 32.500 0.020 0.000 0.724 71 K HN 0.590 nan 8.250 nan 0.000 0.446 72 D N 0.765 121.165 120.400 -0.001 0.000 2.149 72 D HA -0.122 4.506 4.640 -0.020 0.000 0.201 72 D C 1.892 178.181 176.300 -0.018 0.000 0.972 72 D CA 0.930 54.924 54.000 -0.009 0.000 0.835 72 D CB -0.530 40.272 40.800 0.003 0.000 0.966 72 D HN -0.007 nan 8.370 nan 0.000 0.476 73 V N 1.736 121.640 119.914 -0.017 0.000 2.307 73 V HA -0.171 3.938 4.120 -0.020 0.000 0.245 73 V C 2.982 179.102 176.094 0.045 0.000 1.045 73 V CA 1.795 64.091 62.300 -0.006 0.000 1.024 73 V CB -1.052 30.645 31.823 -0.210 0.000 0.651 73 V HN 0.359 nan 8.190 nan 0.000 0.449 74 A N 0.283 123.085 122.820 -0.029 0.000 1.892 74 A HA -0.321 3.987 4.320 -0.020 0.000 0.218 74 A C 2.205 179.665 177.584 -0.208 0.000 1.188 74 A CA 2.412 54.304 52.037 -0.241 0.000 0.631 74 A CB -0.595 18.322 19.000 -0.137 0.000 0.822 74 A HN 0.595 nan 8.150 nan 0.000 0.447 75 E N 0.285 120.420 120.200 -0.108 0.000 2.051 75 E HA -0.068 4.270 4.350 -0.020 0.000 0.192 75 E C 1.981 178.511 176.600 -0.117 0.000 0.991 75 E CA 1.755 58.098 56.400 -0.095 0.000 0.799 75 E CB -0.585 29.078 29.700 -0.061 0.000 0.748 75 E HN 0.468 nan 8.360 nan 0.000 0.449 76 A N -0.648 122.096 122.820 -0.127 0.000 1.978 76 A HA -0.167 4.141 4.320 -0.020 0.000 0.220 76 A C 1.638 178.992 177.584 -0.384 0.000 1.170 76 A CA 1.532 53.430 52.037 -0.232 0.000 0.636 76 A CB -0.781 18.070 19.000 -0.248 0.000 0.810 76 A HN 0.474 nan 8.150 nan 0.000 0.448 77 Y N -0.703 119.494 120.300 -0.173 0.000 2.468 77 Y HA 0.151 4.689 4.550 -0.021 0.000 0.268 77 Y C 0.376 176.138 175.900 -0.230 0.000 1.177 77 Y CA 0.126 58.104 58.100 -0.203 0.000 1.265 77 Y CB -0.436 37.838 38.460 -0.310 0.000 1.103 77 Y HN 0.511 nan 8.280 nan 0.000 0.522 78 N N -0.838 117.794 118.700 -0.114 0.000 2.725 78 N HA -0.172 4.557 4.740 -0.020 0.000 0.251 78 N C -1.185 174.253 175.510 -0.121 0.000 1.031 78 N CA 0.175 53.167 53.050 -0.097 0.000 0.720 78 N CB -1.519 36.935 38.487 -0.056 0.000 0.930 78 N HN -0.042 nan 8.380 nan 0.000 0.543 79 V N 0.710 120.496 119.914 -0.213 0.000 2.415 79 V HA 0.023 4.131 4.120 -0.020 0.000 0.267 79 V C 1.215 177.240 176.094 -0.116 0.000 1.042 79 V CA 0.687 62.840 62.300 -0.244 0.000 1.000 79 V CB 1.085 32.620 31.823 -0.479 0.000 1.015 79 V HN 0.337 nan 8.190 nan 0.000 0.478 80 E N 3.176 123.337 120.200 -0.064 0.000 2.676 80 E HA 0.526 4.864 4.350 -0.020 0.000 0.222 80 E C 0.150 176.756 176.600 0.010 0.000 0.968 80 E CA 0.092 56.480 56.400 -0.021 0.000 1.090 80 E CB 1.398 31.088 29.700 -0.017 0.000 1.066 80 E HN 0.770 nan 8.360 nan 0.000 0.496 81 A N 0.932 123.757 122.820 0.009 0.000 2.574 81 A HA 0.731 5.040 4.320 -0.020 0.000 0.297 81 A C -1.444 176.151 177.584 0.017 0.000 1.062 81 A CA -0.724 51.336 52.037 0.037 0.000 0.686 81 A CB 1.189 20.213 19.000 0.040 0.000 1.285 81 A HN 0.051 nan 8.150 nan 0.000 0.403 82 M N 3.024 122.646 119.600 0.037 0.000 2.321 82 M HA 0.529 4.998 4.480 -0.020 0.000 0.315 82 M C -2.499 173.769 176.300 -0.053 0.000 1.052 82 M CA -1.678 53.593 55.300 -0.050 0.000 0.936 82 M CB 2.170 34.708 32.600 -0.103 0.000 1.639 82 M HN 0.532 nan 8.290 nan 0.000 0.433 83 P HA 0.415 nan 4.420 nan 0.000 0.279 83 P C -1.045 176.109 177.300 -0.243 0.000 1.252 83 P CA -0.410 62.525 63.100 -0.276 0.000 0.811 83 P CB 1.035 32.481 31.700 -0.424 0.000 1.035 84 T N 1.569 115.924 114.554 -0.331 0.000 2.841 84 T HA 0.507 4.846 4.350 -0.020 0.000 0.285 84 T C -0.743 173.750 174.700 -0.346 0.000 0.991 84 T CA -0.066 61.931 62.100 -0.172 0.000 0.966 84 T CB 0.186 69.029 68.868 -0.041 0.000 0.962 84 T HN 0.107 nan 8.240 nan 0.000 0.438 85 F N 3.240 123.215 119.950 0.042 0.000 2.404 85 F HA 0.535 5.051 4.527 -0.018 0.000 0.354 85 F C 0.185 175.975 175.800 -0.017 0.000 1.122 85 F CA -1.007 56.947 58.000 -0.077 0.000 1.080 85 F CB 0.854 39.789 39.000 -0.107 0.000 1.131 85 F HN 0.149 nan 8.300 nan 0.000 0.471 86 L N 3.853 125.095 121.223 0.032 0.000 2.325 86 L HA 0.516 4.844 4.340 -0.020 0.000 0.278 86 L C -1.012 175.759 176.870 -0.165 0.000 1.023 86 L CA -0.803 54.088 54.840 0.084 0.000 0.811 86 L CB 1.603 43.744 42.059 0.137 0.000 1.249 86 L HN 0.420 nan 8.230 nan 0.000 0.431 87 F N 3.334 123.316 119.950 0.053 0.000 2.411 87 F HA 0.483 4.998 4.527 -0.019 0.000 0.352 87 F C 0.146 175.949 175.800 0.004 0.000 1.123 87 F CA -0.638 57.359 58.000 -0.005 0.000 1.044 87 F CB 1.345 40.329 39.000 -0.027 0.000 1.135 87 F HN 0.089 nan 8.300 nan 0.000 0.461 88 I N 3.299 123.925 120.570 0.093 0.000 2.433 88 I HA 0.464 4.622 4.170 -0.020 0.000 0.292 88 I C -0.535 175.608 176.117 0.043 0.000 1.001 88 I CA -1.001 60.343 61.300 0.075 0.000 1.119 88 I CB 1.694 39.716 38.000 0.038 0.000 1.289 88 I HN 0.421 nan 8.210 nan 0.000 0.438 89 K N 4.753 125.183 120.400 0.050 0.000 2.513 89 K HA 0.361 4.669 4.320 -0.020 0.000 0.251 89 K C -0.737 175.878 176.600 0.024 0.000 0.939 89 K CA -0.226 56.075 56.287 0.024 0.000 0.793 89 K CB 0.999 33.510 32.500 0.019 0.000 1.241 89 K HN 0.553 nan 8.250 nan 0.000 0.431 90 D N 3.729 124.136 120.400 0.012 0.000 2.689 90 D HA -0.217 4.412 4.640 -0.020 0.000 0.237 90 D C 0.569 176.883 176.300 0.023 0.000 1.148 90 D CA 1.809 55.817 54.000 0.013 0.000 0.656 90 D CB -1.038 39.768 40.800 0.011 0.000 1.050 90 D HN 1.064 nan 8.370 nan 0.000 0.426 91 G N -0.864 107.953 108.800 0.029 0.000 2.199 91 G HA2 -0.309 3.639 3.960 -0.020 0.000 0.254 91 G HA3 -0.309 3.639 3.960 -0.020 0.000 0.254 91 G C 0.068 175.016 174.900 0.080 0.000 0.982 91 G CA 0.586 45.713 45.100 0.046 0.000 0.632 91 G HN 0.412 nan 8.290 nan 0.000 0.529 92 E N 0.033 120.282 120.200 0.081 0.000 2.256 92 E HA 0.441 4.780 4.350 -0.020 0.000 0.267 92 E C -0.020 176.658 176.600 0.131 0.000 0.892 92 E CA -0.969 55.492 56.400 0.102 0.000 0.775 92 E CB 1.732 31.473 29.700 0.068 0.000 1.207 92 E HN 0.376 nan 8.360 nan 0.000 0.420 93 K N 1.054 121.560 120.400 0.176 0.000 2.451 93 K HA 0.066 4.374 4.320 -0.020 0.000 0.280 93 K C 0.725 177.404 176.600 0.131 0.000 1.020 93 K CA 0.186 56.588 56.287 0.191 0.000 1.008 93 K CB 0.344 32.985 32.500 0.235 0.000 0.917 93 K HN 0.358 nan 8.250 nan 0.000 0.478 94 V N -0.820 119.174 119.914 0.133 0.000 3.562 94 V HA 0.350 4.459 4.120 -0.020 0.000 0.270 94 V C 0.006 176.136 176.094 0.060 0.000 1.418 94 V CA 0.042 62.390 62.300 0.079 0.000 1.033 94 V CB 0.353 32.206 31.823 0.050 0.000 0.820 94 V HN 0.811 nan 8.190 nan 0.000 0.441 95 D N -0.261 120.219 120.400 0.133 0.000 2.725 95 D HA 0.609 5.237 4.640 -0.020 0.000 0.292 95 D C -1.397 175.087 176.300 0.305 0.000 1.288 95 D CA 0.756 54.803 54.000 0.078 0.000 0.784 95 D CB 2.265 42.926 40.800 -0.231 0.000 1.308 95 D HN 0.531 nan 8.370 nan 0.000 0.429 96 S N -0.672 115.180 115.700 0.253 0.000 2.547 96 S HA 0.733 5.191 4.470 -0.020 0.000 0.270 96 S C -1.732 173.066 174.600 0.331 0.000 1.150 96 S CA -0.657 57.777 58.200 0.389 0.000 0.850 96 S CB 1.535 64.881 63.200 0.244 0.000 1.118 96 S HN 0.239 nan 8.310 nan 0.000 0.461 97 V N 1.857 122.037 119.914 0.444 0.000 2.531 97 V HA 0.563 4.671 4.120 -0.020 0.000 0.301 97 V C -0.772 175.526 176.094 0.341 0.000 1.034 97 V CA -0.633 61.882 62.300 0.358 0.000 0.865 97 V CB 1.772 33.836 31.823 0.401 0.000 0.995 97 V HN 0.867 nan 8.190 nan 0.000 0.424 98 V N 4.452 124.500 119.914 0.222 0.000 2.370 98 V HA 0.926 5.035 4.120 -0.020 0.000 0.279 98 V C 0.654 176.852 176.094 0.174 0.000 1.029 98 V CA 0.556 62.958 62.300 0.170 0.000 0.870 98 V CB 0.730 32.617 31.823 0.106 0.000 0.984 98 V HN 1.360 nan 8.190 nan 0.000 0.451 99 G N 3.876 112.784 108.800 0.181 0.000 2.663 99 G HA2 0.131 4.080 3.960 -0.020 0.000 0.686 99 G HA3 0.131 4.080 3.960 -0.020 0.000 0.686 99 G C 0.224 175.307 174.900 0.305 0.000 1.288 99 G CA -0.521 44.690 45.100 0.184 0.000 0.836 99 G HN 1.361 nan 8.290 nan 0.000 0.584 100 G N 0.093 109.037 108.800 0.241 0.000 3.316 100 G HA2 0.453 4.402 3.960 -0.020 0.000 0.255 100 G HA3 0.453 4.402 3.960 -0.020 0.000 0.255 100 G C 0.579 175.570 174.900 0.152 0.000 0.880 100 G CA -0.229 45.020 45.100 0.248 0.000 1.956 100 G HN 0.647 nan 8.290 nan 0.000 0.634 101 R N 1.123 121.710 120.500 0.146 0.000 2.593 101 R HA 0.163 4.491 4.340 -0.020 0.000 0.282 101 R C 0.992 177.350 176.300 0.097 0.000 1.300 101 R CA -0.313 55.852 56.100 0.108 0.000 1.221 101 R CB 0.763 31.129 30.300 0.111 0.000 1.157 101 R HN 0.368 nan 8.270 nan 0.000 0.555 102 K N 0.953 121.418 120.400 0.107 0.000 2.020 102 K HA -0.242 4.066 4.320 -0.020 0.000 0.212 102 K C 1.271 178.006 176.600 0.225 0.000 1.050 102 K CA 1.915 58.302 56.287 0.166 0.000 0.929 102 K CB -0.012 32.565 32.500 0.128 0.000 0.714 102 K HN 0.346 nan 8.250 nan 0.000 0.443 103 D N 0.813 121.303 120.400 0.151 0.000 2.117 103 D HA -0.140 4.489 4.640 -0.020 0.000 0.198 103 D C 1.418 177.795 176.300 0.128 0.000 0.982 103 D CA 1.259 55.345 54.000 0.144 0.000 0.828 103 D CB -0.132 40.723 40.800 0.093 0.000 0.967 103 D HN 0.068 nan 8.370 nan 0.000 0.464 104 D N -0.349 120.105 120.400 0.090 0.000 2.133 104 D HA -0.152 4.476 4.640 -0.020 0.000 0.195 104 D C 2.137 178.459 176.300 0.036 0.000 0.997 104 D CA 0.773 54.803 54.000 0.049 0.000 0.840 104 D CB -0.241 40.593 40.800 0.057 0.000 0.947 104 D HN 0.347 nan 8.370 nan 0.000 0.452 105 I N 0.063 120.687 120.570 0.090 0.000 2.179 105 I HA -0.277 3.881 4.170 -0.020 0.000 0.242 105 I C 2.482 178.589 176.117 -0.017 0.000 1.088 105 I CA 1.193 62.565 61.300 0.122 0.000 1.357 105 I CB -0.369 37.685 38.000 0.089 0.000 1.051 105 I HN 0.212 nan 8.210 nan 0.000 0.409 106 H N 1.036 119.997 119.070 -0.182 0.000 2.290 106 H HA -0.170 4.374 4.556 -0.020 0.000 0.298 106 H C 2.187 177.409 175.328 -0.177 0.000 1.087 106 H CA 2.267 58.113 56.048 -0.337 0.000 1.291 106 H CB -0.030 29.619 29.762 -0.188 0.000 1.369 106 H HN 0.231 nan 8.280 nan 0.000 0.492 107 T N 1.207 115.708 114.554 -0.087 0.000 2.665 107 T HA -0.156 4.183 4.350 -0.020 0.000 0.268 107 T C 2.070 176.626 174.700 -0.240 0.000 1.035 107 T CA 1.908 63.930 62.100 -0.129 0.000 1.151 107 T CB -0.082 68.764 68.868 -0.036 0.000 0.862 107 T HN 0.416 nan 8.240 nan 0.000 0.438 108 K N 0.311 120.543 120.400 -0.280 0.000 2.103 108 K HA 0.106 4.415 4.320 -0.020 0.000 0.204 108 K C 2.261 178.613 176.600 -0.415 0.000 1.052 108 K CA 0.858 56.883 56.287 -0.437 0.000 0.945 108 K CB -0.265 31.754 32.500 -0.802 0.000 0.722 108 K HN 0.332 nan 8.250 nan 0.000 0.443 109 I N 0.672 121.035 120.570 -0.346 0.000 2.163 109 I HA -0.302 3.856 4.170 -0.020 0.000 0.243 109 I C 2.218 178.037 176.117 -0.497 0.000 1.085 109 I CA 1.199 62.234 61.300 -0.440 0.000 1.347 109 I CB -0.332 37.183 38.000 -0.808 0.000 1.044 109 I HN -0.067 nan 8.210 nan 0.000 0.408 110 V N 0.907 120.526 119.914 -0.491 0.000 2.307 110 V HA -0.275 3.834 4.120 -0.020 0.000 0.245 110 V C 2.688 178.669 176.094 -0.188 0.000 1.045 110 V CA 2.000 64.125 62.300 -0.292 0.000 1.024 110 V CB -0.951 30.724 31.823 -0.246 0.000 0.651 110 V HN 0.496 nan 8.190 nan 0.000 0.449 111 A N -0.357 122.343 122.820 -0.199 0.000 1.877 111 A HA -0.138 4.171 4.320 -0.020 0.000 0.216 111 A C 2.179 179.681 177.584 -0.137 0.000 1.186 111 A CA 1.761 53.710 52.037 -0.147 0.000 0.620 111 A CB -0.506 18.402 19.000 -0.153 0.000 0.822 111 A HN 0.503 nan 8.150 nan 0.000 0.443 112 L N -1.287 119.833 121.223 -0.173 0.000 2.240 112 L HA -0.061 4.268 4.340 -0.020 0.000 0.211 112 L C 2.727 179.538 176.870 -0.097 0.000 1.106 112 L CA 0.765 55.526 54.840 -0.132 0.000 0.793 112 L CB -0.351 41.623 42.059 -0.142 0.000 0.927 112 L HN 0.397 nan 8.230 nan 0.000 0.446 113 M N -0.445 119.085 119.600 -0.117 0.000 2.229 113 M HA -0.011 4.457 4.480 -0.020 0.000 0.264 113 M C 1.193 177.468 176.300 -0.041 0.000 1.063 113 M CA 1.206 56.460 55.300 -0.077 0.000 1.114 113 M CB -0.370 32.181 32.600 -0.082 0.000 1.387 113 M HN 0.410 nan 8.290 nan 0.000 0.420 114 G N 1.363 110.137 108.800 -0.044 0.000 2.351 114 G HA2 -0.084 3.864 3.960 -0.020 0.000 0.297 114 G HA3 -0.084 3.864 3.960 -0.020 0.000 0.297 114 G C -0.136 174.760 174.900 -0.007 0.000 1.054 114 G CA 0.367 45.451 45.100 -0.026 0.000 1.123 114 G HN 0.852 nan 8.290 nan 0.000 0.512 115 S N 0.000 115.702 115.700 0.003 0.000 2.498 115 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 115 S CA 0.000 nan 58.200 nan 0.000 1.107 115 S CB 0.000 nan 63.200 nan 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517