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 1wmi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTYRVKIHKQ VVKALQSLPK AHYRRFLEFR DILEYEPVPR EKFDVIKLEG DATA SEQUENCE TGDLDLYRAR LGDYRVIYSV NWKDKVIKIL KLKPRGRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.396 55.300 0.159 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 T N -1.110 113.376 114.554 -0.115 0.000 3.404 2 T HA 0.308 4.644 4.350 -0.023 0.000 0.110 2 T C -0.780 173.708 174.700 -0.354 0.000 0.732 2 T CA -0.080 61.893 62.100 -0.212 0.000 0.698 2 T CB 0.243 69.067 68.868 -0.073 0.000 1.109 2 T HN 0.513 nan 8.240 nan 0.000 0.242 3 Y N 1.126 121.319 120.300 -0.178 0.000 2.403 3 Y HA 0.696 5.230 4.550 -0.028 0.000 0.323 3 Y C 0.632 176.417 175.900 -0.193 0.000 1.226 3 Y CA -0.937 57.064 58.100 -0.164 0.000 1.235 3 Y CB 0.892 39.245 38.460 -0.178 0.000 1.248 3 Y HN -0.026 nan 8.280 nan 0.000 0.489 4 R N 1.344 121.851 120.500 0.012 0.000 2.265 4 R HA 0.557 4.884 4.340 -0.023 0.000 0.328 4 R C -1.584 174.680 176.300 -0.061 0.000 0.969 4 R CA -0.587 55.484 56.100 -0.049 0.000 0.832 4 R CB 1.004 31.279 30.300 -0.041 0.000 1.139 4 R HN 0.456 nan 8.270 nan 0.000 0.457 5 V N 4.910 124.758 119.914 -0.109 0.000 2.427 5 V HA 0.392 4.498 4.120 -0.023 0.000 0.286 5 V C -0.103 175.944 176.094 -0.080 0.000 1.034 5 V CA -0.681 61.538 62.300 -0.135 0.000 0.893 5 V CB 1.520 33.200 31.823 -0.239 0.000 0.982 5 V HN 0.593 nan 8.190 nan 0.000 0.452 6 K N 4.613 124.987 120.400 -0.043 0.000 2.385 6 K HA 0.694 5.001 4.320 -0.023 0.000 0.248 6 K C -1.059 175.569 176.600 0.047 0.000 0.955 6 K CA -0.592 55.694 56.287 -0.002 0.000 0.816 6 K CB 2.946 35.447 32.500 0.002 0.000 1.250 6 K HN 0.495 nan 8.250 nan 0.000 0.434 7 I N 1.249 121.863 120.570 0.074 0.000 2.433 7 I HA 0.208 4.364 4.170 -0.023 0.000 0.292 7 I C 0.105 176.286 176.117 0.107 0.000 1.001 7 I CA -0.964 60.418 61.300 0.138 0.000 1.119 7 I CB 1.573 39.685 38.000 0.187 0.000 1.289 7 I HN 0.554 nan 8.210 nan 0.000 0.438 8 H N 4.496 123.607 119.070 0.069 0.000 2.690 8 H HA 0.088 4.630 4.556 -0.023 0.000 0.365 8 H C 0.886 176.237 175.328 0.037 0.000 1.142 8 H CA 0.256 56.332 56.048 0.047 0.000 1.417 8 H CB 1.113 30.901 29.762 0.044 0.000 1.446 8 H HN 0.408 nan 8.280 nan 0.000 0.599 9 K N 1.665 121.989 120.400 -0.128 0.000 2.063 9 K HA -0.223 4.084 4.320 -0.023 0.000 0.208 9 K C 2.120 178.819 176.600 0.166 0.000 1.048 9 K CA 2.046 58.344 56.287 0.020 0.000 0.928 9 K CB -0.092 32.371 32.500 -0.061 0.000 0.713 9 K HN 0.829 nan 8.250 nan 0.000 0.442 10 Q N -0.523 119.509 119.800 0.387 0.000 2.226 10 Q HA -0.104 4.223 4.340 -0.023 0.000 0.204 10 Q C 1.636 177.692 176.000 0.094 0.000 0.975 10 Q CA 1.531 57.440 55.803 0.178 0.000 0.866 10 Q CB -0.279 28.512 28.738 0.090 0.000 0.915 10 Q HN 0.045 nan 8.270 nan 0.000 0.440 11 V N 0.779 120.766 119.914 0.121 0.000 2.548 11 V HA -0.172 3.935 4.120 -0.023 0.000 0.249 11 V C 2.290 178.387 176.094 0.005 0.000 1.055 11 V CA 1.058 63.393 62.300 0.057 0.000 1.065 11 V CB -0.121 31.758 31.823 0.093 0.000 0.681 11 V HN 0.249 nan 8.190 nan 0.000 0.462 12 V N 0.378 120.307 119.914 0.025 0.000 2.453 12 V HA -0.344 3.762 4.120 -0.023 0.000 0.252 12 V C 2.475 178.547 176.094 -0.037 0.000 1.068 12 V CA 2.460 64.756 62.300 -0.005 0.000 1.070 12 V CB -0.654 31.177 31.823 0.014 0.000 0.664 12 V HN 0.610 nan 8.190 nan 0.000 0.461 13 K N 0.325 120.711 120.400 -0.023 0.000 2.009 13 K HA -0.216 4.090 4.320 -0.023 0.000 0.210 13 K C 2.196 178.756 176.600 -0.066 0.000 1.049 13 K CA 1.810 58.074 56.287 -0.038 0.000 0.929 13 K CB -0.391 32.097 32.500 -0.020 0.000 0.714 13 K HN 0.420 nan 8.250 nan 0.000 0.440 14 A N 1.330 124.111 122.820 -0.065 0.000 1.972 14 A HA -0.117 4.190 4.320 -0.023 0.000 0.219 14 A C 2.151 179.647 177.584 -0.146 0.000 1.169 14 A CA 1.272 53.252 52.037 -0.093 0.000 0.635 14 A CB -0.558 18.400 19.000 -0.070 0.000 0.810 14 A HN 0.358 nan 8.150 nan 0.000 0.446 15 L N -0.215 120.916 121.223 -0.152 0.000 2.046 15 L HA -0.251 4.076 4.340 -0.023 0.000 0.208 15 L C 2.743 179.497 176.870 -0.193 0.000 1.077 15 L CA 1.678 56.410 54.840 -0.180 0.000 0.747 15 L CB -0.641 41.324 42.059 -0.156 0.000 0.896 15 L HN 0.654 nan 8.230 nan 0.000 0.432 16 Q N -0.517 119.173 119.800 -0.183 0.000 2.515 16 Q HA -0.073 4.254 4.340 -0.023 0.000 0.212 16 Q C 1.406 177.301 176.000 -0.175 0.000 0.970 16 Q CA 1.117 56.795 55.803 -0.208 0.000 0.941 16 Q CB -0.236 28.409 28.738 -0.156 0.000 0.998 16 Q HN 0.478 nan 8.270 nan 0.000 0.518 17 S N -0.675 114.926 115.700 -0.165 0.000 2.593 17 S HA 0.264 4.720 4.470 -0.023 0.000 0.236 17 S C -0.058 174.429 174.600 -0.188 0.000 0.991 17 S CA -0.605 57.505 58.200 -0.151 0.000 0.963 17 S CB 0.253 63.377 63.200 -0.128 0.000 0.865 17 S HN 0.150 nan 8.310 nan 0.000 0.488 18 L N 3.129 124.228 121.223 -0.206 0.000 2.289 18 L HA 0.618 4.944 4.340 -0.023 0.000 0.285 18 L C -2.497 174.294 176.870 -0.133 0.000 1.049 18 L CA -2.024 52.677 54.840 -0.232 0.000 0.804 18 L CB 0.650 42.588 42.059 -0.202 0.000 1.195 18 L HN 0.015 nan 8.230 nan 0.000 0.428 19 P HA 0.040 nan 4.420 nan 0.000 0.267 19 P C 0.426 177.822 177.300 0.161 0.000 1.200 19 P CA -0.099 63.006 63.100 0.009 0.000 0.772 19 P CB 0.541 32.262 31.700 0.034 0.000 0.855 20 K N 2.185 122.664 120.400 0.133 0.000 2.127 20 K HA -0.276 4.030 4.320 -0.023 0.000 0.208 20 K C 1.754 178.503 176.600 0.248 0.000 1.047 20 K CA 1.995 58.391 56.287 0.181 0.000 0.927 20 K CB -0.496 32.075 32.500 0.119 0.000 0.716 20 K HN 0.527 nan 8.250 nan 0.000 0.450 21 A N 0.403 123.357 122.820 0.224 0.000 1.898 21 A HA -0.156 4.150 4.320 -0.023 0.000 0.216 21 A C 1.753 179.425 177.584 0.147 0.000 1.181 21 A CA 1.332 53.454 52.037 0.141 0.000 0.620 21 A CB -0.687 18.339 19.000 0.044 0.000 0.819 21 A HN 0.416 nan 8.150 nan 0.000 0.442 22 H N -3.004 116.171 119.070 0.174 0.000 2.423 22 H HA -0.134 4.408 4.556 -0.023 0.000 0.297 22 H C 2.008 177.525 175.328 0.314 0.000 1.075 22 H CA 1.787 57.985 56.048 0.249 0.000 1.342 22 H CB -0.226 29.612 29.762 0.125 0.000 1.395 22 H HN 0.670 nan 8.280 nan 0.000 0.530 23 Y N 2.243 122.693 120.300 0.251 0.000 2.200 23 Y HA -0.160 4.376 4.550 -0.022 0.000 0.290 23 Y C 2.584 178.656 175.900 0.287 0.000 1.137 23 Y CA 1.110 59.343 58.100 0.221 0.000 1.163 23 Y CB -0.197 38.332 38.460 0.116 0.000 0.988 23 Y HN -0.116 nan 8.280 nan 0.000 0.518 24 R N -0.301 120.309 120.500 0.183 0.000 2.096 24 R HA -0.142 4.185 4.340 -0.023 0.000 0.235 24 R C 2.477 178.826 176.300 0.081 0.000 1.127 24 R CA 1.559 57.700 56.100 0.068 0.000 0.968 24 R CB -0.218 30.146 30.300 0.107 0.000 0.861 24 R HN 0.283 nan 8.270 nan 0.000 0.440 25 R N -0.734 119.863 120.500 0.162 0.000 2.096 25 R HA -0.145 4.181 4.340 -0.023 0.000 0.235 25 R C 1.995 178.425 176.300 0.217 0.000 1.127 25 R CA 1.478 57.691 56.100 0.188 0.000 0.968 25 R CB -0.259 30.163 30.300 0.204 0.000 0.861 25 R HN 0.192 nan 8.270 nan 0.000 0.440 26 F N 1.031 121.045 119.950 0.108 0.000 2.186 26 F HA -0.109 4.404 4.527 -0.022 0.000 0.299 26 F C 1.636 177.428 175.800 -0.014 0.000 1.090 26 F CA 1.284 59.340 58.000 0.094 0.000 1.307 26 F CB -0.035 39.034 39.000 0.115 0.000 1.019 26 F HN -0.080 nan 8.300 nan 0.000 0.489 27 L N -0.102 121.013 121.223 -0.181 0.000 2.156 27 L HA -0.142 4.184 4.340 -0.023 0.000 0.208 27 L C 2.487 179.232 176.870 -0.208 0.000 1.095 27 L CA 1.426 56.099 54.840 -0.279 0.000 0.770 27 L CB -0.758 41.172 42.059 -0.215 0.000 0.914 27 L HN 0.226 nan 8.230 nan 0.000 0.439 28 E N 0.241 120.395 120.200 -0.077 0.000 2.072 28 E HA -0.233 4.103 4.350 -0.023 0.000 0.190 28 E C 2.156 178.747 176.600 -0.014 0.000 0.982 28 E CA 0.941 57.346 56.400 0.008 0.000 0.803 28 E CB -0.026 29.745 29.700 0.118 0.000 0.755 28 E HN 0.332 nan 8.360 nan 0.000 0.453 29 F N 2.636 122.413 119.950 -0.288 0.000 2.091 29 F HA -0.239 4.273 4.527 -0.025 0.000 0.299 29 F C 2.467 177.897 175.800 -0.618 0.000 1.103 29 F CA 2.099 59.699 58.000 -0.667 0.000 1.228 29 F CB -0.549 37.948 39.000 -0.837 0.000 0.984 29 F HN -0.091 nan 8.300 nan 0.000 0.477 30 R N 0.363 120.414 120.500 -0.749 0.000 2.096 30 R HA -0.204 4.122 4.340 -0.023 0.000 0.240 30 R C 1.880 177.884 176.300 -0.493 0.000 1.139 30 R CA 2.278 57.933 56.100 -0.741 0.000 0.952 30 R CB -0.818 29.106 30.300 -0.627 0.000 0.854 30 R HN 0.281 nan 8.270 nan 0.000 0.436 31 D N 0.391 120.602 120.400 -0.314 0.000 2.144 31 D HA -0.111 4.516 4.640 -0.023 0.000 0.200 31 D C 2.003 178.227 176.300 -0.126 0.000 0.978 31 D CA 1.196 55.087 54.000 -0.180 0.000 0.833 31 D CB -0.102 40.656 40.800 -0.071 0.000 0.961 31 D HN 0.379 nan 8.370 nan 0.000 0.470 32 I N 0.306 120.803 120.570 -0.122 0.000 2.353 32 I HA -0.203 3.953 4.170 -0.023 0.000 0.248 32 I C 1.977 177.998 176.117 -0.161 0.000 1.119 32 I CA 0.232 61.522 61.300 -0.017 0.000 1.417 32 I CB 0.045 38.114 38.000 0.115 0.000 1.078 32 I HN -0.028 nan 8.210 nan 0.000 0.421 33 L N 0.737 121.690 121.223 -0.449 0.000 2.187 33 L HA -0.206 4.120 4.340 -0.023 0.000 0.213 33 L C 2.311 178.960 176.870 -0.369 0.000 1.100 33 L CA 1.688 56.185 54.840 -0.572 0.000 0.765 33 L CB -0.922 40.584 42.059 -0.923 0.000 0.904 33 L HN 0.270 nan 8.230 nan 0.000 0.437 34 E N -2.110 117.892 120.200 -0.329 0.000 2.150 34 E HA -0.217 4.119 4.350 -0.023 0.000 0.193 34 E C 1.577 177.991 176.600 -0.311 0.000 0.985 34 E CA 1.276 57.459 56.400 -0.362 0.000 0.814 34 E CB 0.012 29.371 29.700 -0.568 0.000 0.752 34 E HN 0.522 nan 8.360 nan 0.000 0.466 35 Y N -0.609 119.724 120.300 0.055 0.000 2.581 35 Y HA 0.209 4.744 4.550 -0.025 0.000 0.271 35 Y C 0.607 176.594 175.900 0.145 0.000 1.100 35 Y CA 0.007 58.179 58.100 0.120 0.000 1.281 35 Y CB 0.794 39.285 38.460 0.051 0.000 1.237 35 Y HN -0.175 nan 8.280 nan 0.000 0.514 36 E N 2.161 122.458 120.200 0.162 0.000 2.255 36 E HA 0.258 4.594 4.350 -0.023 0.000 0.245 36 E C -2.154 174.371 176.600 -0.126 0.000 0.909 36 E CA -2.736 53.707 56.400 0.073 0.000 0.747 36 E CB 1.044 30.804 29.700 0.100 0.000 1.215 36 E HN -0.065 nan 8.360 nan 0.000 0.424 37 P HA -0.123 nan 4.420 nan 0.000 0.219 37 P C 0.075 177.212 177.300 -0.272 0.000 1.146 37 P CA 0.695 63.485 63.100 -0.516 0.000 0.808 37 P CB 0.435 31.602 31.700 -0.889 0.000 0.779 38 V N 2.432 122.262 119.914 -0.140 0.000 2.384 38 V HA 0.179 4.286 4.120 -0.023 0.000 0.257 38 V C -2.184 173.926 176.094 0.027 0.000 0.969 38 V CA -1.316 60.908 62.300 -0.127 0.000 0.910 38 V CB 1.202 32.881 31.823 -0.240 0.000 1.150 38 V HN 0.032 nan 8.190 nan 0.000 0.481 39 P HA 0.130 nan 4.420 nan 0.000 0.231 39 P C 0.967 178.421 177.300 0.256 0.000 1.756 39 P CA -0.101 63.141 63.100 0.236 0.000 0.990 39 P CB 0.120 32.078 31.700 0.429 0.000 1.973 40 R N 1.767 122.353 120.500 0.144 0.000 2.122 40 R HA -0.208 4.119 4.340 -0.023 0.000 0.236 40 R C 2.230 178.578 176.300 0.080 0.000 1.129 40 R CA 2.030 58.198 56.100 0.113 0.000 0.925 40 R CB -0.709 29.635 30.300 0.074 0.000 0.850 40 R HN 0.416 nan 8.270 nan 0.000 0.431 41 E N 1.066 121.292 120.200 0.044 0.000 2.118 41 E HA -0.240 4.096 4.350 -0.023 0.000 0.195 41 E C 1.772 178.330 176.600 -0.069 0.000 0.992 41 E CA 1.224 57.621 56.400 -0.005 0.000 0.804 41 E CB -0.177 29.517 29.700 -0.010 0.000 0.741 41 E HN 0.116 nan 8.360 nan 0.000 0.458 42 K N 0.430 120.772 120.400 -0.096 0.000 2.116 42 K HA 0.020 4.327 4.320 -0.023 0.000 0.203 42 K C 0.769 176.966 176.600 -0.673 0.000 1.052 42 K CA 0.771 56.818 56.287 -0.400 0.000 0.952 42 K CB 0.004 32.220 32.500 -0.473 0.000 0.729 42 K HN 0.162 nan 8.250 nan 0.000 0.446 43 F N 0.882 120.832 119.950 -0.001 0.000 2.814 43 F HA 0.265 4.777 4.527 -0.026 0.000 0.326 43 F C -0.697 175.075 175.800 -0.046 0.000 1.159 43 F CA -1.059 56.905 58.000 -0.061 0.000 1.234 43 F CB 0.119 39.041 39.000 -0.131 0.000 1.016 43 F HN -0.123 nan 8.300 nan 0.000 0.510 44 D N 1.091 121.545 120.400 0.090 0.000 2.740 44 D HA -0.154 4.473 4.640 -0.023 0.000 0.231 44 D C -0.288 176.076 176.300 0.107 0.000 1.194 44 D CA 0.473 54.515 54.000 0.071 0.000 0.673 44 D CB -0.949 39.870 40.800 0.033 0.000 0.995 44 D HN 0.043 nan 8.370 nan 0.000 0.411 45 V N 1.123 121.126 119.914 0.148 0.000 2.546 45 V HA 0.451 4.557 4.120 -0.023 0.000 0.284 45 V C 1.065 177.249 176.094 0.151 0.000 1.050 45 V CA -0.640 61.763 62.300 0.171 0.000 0.981 45 V CB 1.269 33.214 31.823 0.203 0.000 0.990 45 V HN 0.302 nan 8.190 nan 0.000 0.474 46 I N 1.230 121.903 120.570 0.171 0.000 2.740 46 I HA 0.651 4.807 4.170 -0.023 0.000 0.303 46 I C -0.414 175.860 176.117 0.262 0.000 1.044 46 I CA -1.113 60.289 61.300 0.170 0.000 1.064 46 I CB 1.901 39.959 38.000 0.096 0.000 1.249 46 I HN 0.484 nan 8.210 nan 0.000 0.433 47 K N 4.462 125.002 120.400 0.234 0.000 2.267 47 K HA 0.426 4.732 4.320 -0.023 0.000 0.282 47 K C 0.165 176.720 176.600 -0.076 0.000 1.078 47 K CA -0.485 55.842 56.287 0.065 0.000 0.903 47 K CB 0.973 33.546 32.500 0.122 0.000 1.111 47 K HN 0.809 nan 8.250 nan 0.000 0.475 48 L N 1.954 123.076 121.223 -0.168 0.000 2.095 48 L HA 0.041 4.367 4.340 -0.023 0.000 0.204 48 L C 0.555 177.348 176.870 -0.129 0.000 1.080 48 L CA 0.736 55.505 54.840 -0.119 0.000 0.759 48 L CB -0.080 41.908 42.059 -0.118 0.000 0.914 48 L HN 0.597 nan 8.230 nan 0.000 0.439 49 E N -0.311 119.767 120.200 -0.203 0.000 2.263 49 E HA 0.396 4.733 4.350 -0.023 0.000 0.268 49 E C -0.216 176.278 176.600 -0.177 0.000 0.884 49 E CA -0.300 56.010 56.400 -0.150 0.000 0.766 49 E CB 1.887 31.509 29.700 -0.129 0.000 1.196 49 E HN 0.048 nan 8.360 nan 0.000 0.416 50 G N 2.731 111.477 108.800 -0.090 0.000 4.098 50 G HA2 0.022 3.969 3.960 -0.023 0.000 0.300 50 G HA3 0.022 3.969 3.960 -0.023 0.000 0.300 50 G C 0.235 175.139 174.900 0.008 0.000 1.187 50 G CA 0.009 45.085 45.100 -0.041 0.000 0.964 50 G HN 0.497 nan 8.290 nan 0.000 0.559 51 T N 0.209 114.764 114.554 0.002 0.000 3.586 51 T HA 0.237 4.574 4.350 -0.023 0.000 0.225 51 T C 2.212 176.957 174.700 0.076 0.000 0.965 51 T CA 0.666 62.782 62.100 0.027 0.000 1.382 51 T CB -0.777 68.101 68.868 0.017 0.000 1.123 51 T HN 0.562 nan 8.240 nan 0.000 0.743 52 G N 4.345 113.189 108.800 0.073 0.000 4.582 52 G HA2 -0.410 3.537 3.960 -0.023 0.000 0.234 52 G HA3 -0.410 3.537 3.960 -0.023 0.000 0.234 52 G C 0.832 175.842 174.900 0.185 0.000 1.027 52 G CA 1.907 47.057 45.100 0.083 0.000 0.633 52 G HN 0.730 nan 8.290 nan 0.000 0.833 53 D N -1.094 119.431 120.400 0.207 0.000 2.355 53 D HA 0.287 4.914 4.640 -0.023 0.000 0.233 53 D C 0.692 177.181 176.300 0.316 0.000 0.997 53 D CA 0.273 54.432 54.000 0.266 0.000 0.920 53 D CB 0.257 41.142 40.800 0.141 0.000 1.063 53 D HN 0.282 nan 8.370 nan 0.000 0.465 54 L N 1.325 122.644 121.223 0.160 0.000 2.319 54 L HA 0.382 4.708 4.340 -0.023 0.000 0.281 54 L C -1.542 175.338 176.870 0.017 0.000 1.005 54 L CA -0.460 54.411 54.840 0.052 0.000 0.828 54 L CB 1.293 43.361 42.059 0.015 0.000 1.227 54 L HN -0.166 nan 8.230 nan 0.000 0.415 55 D N 4.724 125.099 120.400 -0.043 0.000 2.340 55 D HA 0.552 5.178 4.640 -0.023 0.000 0.243 55 D C -0.716 175.331 176.300 -0.422 0.000 0.988 55 D CA -0.167 53.704 54.000 -0.215 0.000 0.959 55 D CB 2.286 42.940 40.800 -0.242 0.000 1.226 55 D HN 0.411 nan 8.370 nan 0.000 0.509 56 L N 1.099 121.969 121.223 -0.588 0.000 2.346 56 L HA 0.468 4.794 4.340 -0.023 0.000 0.276 56 L C -1.137 175.261 176.870 -0.787 0.000 1.006 56 L CA -0.777 53.758 54.840 -0.507 0.000 0.817 56 L CB 1.001 42.897 42.059 -0.271 0.000 1.272 56 L HN 0.282 nan 8.230 nan 0.000 0.421 57 Y N 1.598 121.642 120.300 -0.427 0.000 2.553 57 Y HA 0.573 5.105 4.550 -0.030 0.000 0.347 57 Y C -0.348 175.363 175.900 -0.315 0.000 1.019 57 Y CA -0.954 56.886 58.100 -0.433 0.000 1.032 57 Y CB 1.900 39.920 38.460 -0.734 0.000 1.284 57 Y HN 0.364 nan 8.280 nan 0.000 0.466 58 R N 1.998 122.535 120.500 0.062 0.000 2.439 58 R HA 0.856 5.183 4.340 -0.023 0.000 0.310 58 R C -1.626 174.762 176.300 0.147 0.000 0.955 58 R CA -0.481 55.673 56.100 0.091 0.000 0.853 58 R CB 1.196 31.527 30.300 0.052 0.000 1.171 58 R HN 0.870 nan 8.270 nan 0.000 0.449 59 A N 4.784 127.699 122.820 0.158 0.000 2.356 59 A HA 0.695 5.002 4.320 -0.023 0.000 0.323 59 A C -0.631 176.882 177.584 -0.119 0.000 1.119 59 A CA -0.802 51.260 52.037 0.042 0.000 0.790 59 A CB 1.198 20.138 19.000 -0.099 0.000 1.273 59 A HN 0.755 nan 8.150 nan 0.000 0.452 60 R N 1.421 121.856 120.500 -0.109 0.000 2.338 60 R HA 0.455 4.781 4.340 -0.023 0.000 0.317 60 R C -1.046 175.116 176.300 -0.229 0.000 0.968 60 R CA -0.553 55.453 56.100 -0.156 0.000 0.849 60 R CB 1.169 31.432 30.300 -0.062 0.000 1.128 60 R HN 0.503 nan 8.270 nan 0.000 0.448 61 L N 3.762 124.707 121.223 -0.465 0.000 2.935 61 L HA 0.266 4.592 4.340 -0.023 0.000 0.243 61 L C 0.827 177.508 176.870 -0.316 0.000 1.313 61 L CA 0.308 54.864 54.840 -0.473 0.000 0.969 61 L CB 0.029 41.560 42.059 -0.881 0.000 1.320 61 L HN 1.108 nan 8.230 nan 0.000 0.511 62 G N 1.073 109.804 108.800 -0.114 0.000 2.603 62 G HA2 -0.240 3.707 3.960 -0.023 0.000 0.245 62 G HA3 -0.240 3.707 3.960 -0.023 0.000 0.245 62 G C 0.186 175.138 174.900 0.087 0.000 1.195 62 G CA -0.188 44.928 45.100 0.025 0.000 0.953 62 G HN 0.355 nan 8.290 nan 0.000 0.566 63 D N 1.716 122.270 120.400 0.258 0.000 2.881 63 D HA 0.465 5.092 4.640 -0.023 0.000 0.240 63 D C -0.113 176.389 176.300 0.337 0.000 1.249 63 D CA 1.212 55.359 54.000 0.244 0.000 0.839 63 D CB -0.427 40.508 40.800 0.226 0.000 1.042 63 D HN 0.630 nan 8.370 nan 0.000 0.475 64 Y N -2.635 117.710 120.300 0.076 0.000 2.573 64 Y HA 0.429 4.967 4.550 -0.021 0.000 0.328 64 Y C -1.272 174.653 175.900 0.042 0.000 1.170 64 Y CA -1.398 56.733 58.100 0.052 0.000 1.078 64 Y CB 0.660 39.151 38.460 0.051 0.000 1.341 64 Y HN -0.321 nan 8.280 nan 0.000 0.459 65 R N 1.770 122.301 120.500 0.051 0.000 2.668 65 R HA 0.850 5.176 4.340 -0.023 0.000 0.279 65 R C -1.531 174.784 176.300 0.026 0.000 0.976 65 R CA -1.350 54.727 56.100 -0.038 0.000 0.978 65 R CB 2.387 32.700 30.300 0.022 0.000 1.133 65 R HN 0.587 nan 8.270 nan 0.000 0.484 66 V N 4.170 124.078 119.914 -0.011 0.000 2.487 66 V HA 0.411 4.517 4.120 -0.023 0.000 0.298 66 V C -0.337 175.897 176.094 0.233 0.000 1.028 66 V CA -0.623 61.753 62.300 0.127 0.000 0.860 66 V CB 1.810 33.682 31.823 0.083 0.000 0.991 66 V HN 0.595 nan 8.190 nan 0.000 0.427 67 I N 6.595 127.308 120.570 0.239 0.000 2.339 67 I HA 0.566 4.722 4.170 -0.023 0.000 0.290 67 I C -0.658 175.638 176.117 0.298 0.000 0.994 67 I CA -0.502 60.921 61.300 0.205 0.000 1.191 67 I CB 1.098 39.154 38.000 0.094 0.000 1.343 67 I HN 0.775 nan 8.210 nan 0.000 0.458 68 Y N 3.743 124.126 120.300 0.138 0.000 2.644 68 Y HA 0.777 5.312 4.550 -0.024 0.000 0.338 68 Y C -0.649 175.305 175.900 0.091 0.000 1.119 68 Y CA -1.152 57.016 58.100 0.113 0.000 1.060 68 Y CB 1.244 39.777 38.460 0.121 0.000 1.294 68 Y HN 0.477 nan 8.280 nan 0.000 0.472 69 S N 0.687 116.465 115.700 0.130 0.000 2.607 69 S HA 0.863 5.319 4.470 -0.023 0.000 0.303 69 S C -1.550 173.076 174.600 0.043 0.000 1.086 69 S CA -0.714 57.480 58.200 -0.010 0.000 0.995 69 S CB 1.772 64.954 63.200 -0.030 0.000 1.084 69 S HN 0.773 nan 8.310 nan 0.000 0.507 70 V N 2.671 122.528 119.914 -0.095 0.000 2.487 70 V HA 0.503 4.609 4.120 -0.023 0.000 0.298 70 V C -0.633 175.193 176.094 -0.448 0.000 1.028 70 V CA -0.806 61.293 62.300 -0.336 0.000 0.860 70 V CB 1.609 33.040 31.823 -0.653 0.000 0.991 70 V HN 0.974 nan 8.190 nan 0.000 0.427 71 N N 3.352 121.863 118.700 -0.314 0.000 2.546 71 N HA 0.209 4.936 4.740 -0.023 0.000 0.238 71 N C 0.505 175.951 175.510 -0.106 0.000 0.984 71 N CA -0.423 52.529 53.050 -0.163 0.000 0.935 71 N CB 0.881 39.346 38.487 -0.037 0.000 1.122 71 N HN 0.711 nan 8.380 nan 0.000 0.510 72 W N 3.040 124.421 121.300 0.136 0.000 2.342 72 W HA -0.076 4.595 4.660 0.018 0.000 0.297 72 W C 1.922 178.507 176.519 0.110 0.000 1.213 72 W CA 0.477 57.916 57.345 0.156 0.000 1.251 72 W CB 0.226 29.761 29.460 0.125 0.000 1.136 72 W HN 0.434 nan 8.180 nan 0.000 0.526 73 K N -0.238 120.322 120.400 0.267 0.000 2.062 73 K HA -0.116 4.190 4.320 -0.023 0.000 0.205 73 K C 1.318 177.980 176.600 0.104 0.000 1.051 73 K CA 1.498 57.882 56.287 0.162 0.000 0.941 73 K CB -0.262 32.312 32.500 0.122 0.000 0.719 73 K HN 0.015 nan 8.250 nan 0.000 0.440 74 D N 0.321 120.770 120.400 0.082 0.000 2.333 74 D HA -0.007 4.619 4.640 -0.023 0.000 0.208 74 D C -0.083 176.242 176.300 0.042 0.000 0.984 74 D CA 0.438 54.466 54.000 0.047 0.000 0.873 74 D CB 0.320 41.139 40.800 0.031 0.000 0.935 74 D HN 0.047 nan 8.370 nan 0.000 0.521 75 K N -0.458 119.990 120.400 0.081 0.000 3.192 75 K HA -0.125 4.181 4.320 -0.023 0.000 0.278 75 K C -0.825 175.855 176.600 0.133 0.000 1.164 75 K CA 0.045 56.396 56.287 0.107 0.000 0.816 75 K CB -1.583 30.872 32.500 -0.076 0.000 1.256 75 K HN 0.042 nan 8.250 nan 0.000 0.497 76 V N 1.472 121.426 119.914 0.068 0.000 2.581 76 V HA 0.545 4.651 4.120 -0.023 0.000 0.303 76 V C 0.298 176.375 176.094 -0.027 0.000 1.041 76 V CA -0.693 61.620 62.300 0.022 0.000 0.907 76 V CB 1.949 33.775 31.823 0.004 0.000 0.994 76 V HN 0.141 nan 8.190 nan 0.000 0.442 77 I N 4.280 124.821 120.570 -0.048 0.000 2.436 77 I HA 0.497 4.654 4.170 -0.023 0.000 0.289 77 I C -0.402 175.699 176.117 -0.027 0.000 1.010 77 I CA -0.665 60.590 61.300 -0.075 0.000 1.098 77 I CB 1.888 39.767 38.000 -0.202 0.000 1.266 77 I HN 0.490 nan 8.210 nan 0.000 0.434 78 K N 6.592 127.022 120.400 0.051 0.000 2.323 78 K HA 0.530 4.837 4.320 -0.023 0.000 0.259 78 K C -0.964 175.735 176.600 0.164 0.000 0.947 78 K CA -0.850 55.488 56.287 0.085 0.000 0.819 78 K CB 2.400 34.952 32.500 0.087 0.000 1.109 78 K HN 0.371 nan 8.250 nan 0.000 0.429 79 I N 5.064 125.731 120.570 0.163 0.000 2.363 79 I HA -0.022 4.134 4.170 -0.023 0.000 0.292 79 I C 0.905 177.156 176.117 0.224 0.000 1.075 79 I CA -0.068 61.380 61.300 0.245 0.000 1.333 79 I CB 0.375 38.556 38.000 0.302 0.000 1.415 79 I HN 0.578 nan 8.210 nan 0.000 0.502 80 L N 5.776 127.121 121.223 0.203 0.000 2.189 80 L HA 0.239 4.565 4.340 -0.023 0.000 0.199 80 L C 0.900 177.818 176.870 0.080 0.000 1.074 80 L CA 1.257 56.168 54.840 0.119 0.000 0.783 80 L CB -0.544 41.560 42.059 0.075 0.000 0.955 80 L HN 0.563 nan 8.230 nan 0.000 0.460 81 K N -0.921 119.544 120.400 0.107 0.000 2.551 81 K HA 0.453 4.760 4.320 -0.023 0.000 0.269 81 K C -1.936 174.732 176.600 0.114 0.000 0.949 81 K CA -0.699 55.635 56.287 0.078 0.000 0.849 81 K CB 1.913 34.435 32.500 0.037 0.000 1.411 81 K HN -0.192 nan 8.250 nan 0.000 0.432 82 L N 2.670 123.948 121.223 0.092 0.000 2.334 82 L HA 0.554 4.881 4.340 -0.023 0.000 0.276 82 L C -0.831 176.101 176.870 0.104 0.000 1.014 82 L CA -0.099 54.820 54.840 0.130 0.000 0.815 82 L CB 1.631 43.749 42.059 0.099 0.000 1.268 82 L HN 0.593 nan 8.230 nan 0.000 0.428 83 K N 3.576 124.058 120.400 0.137 0.000 2.477 83 K HA 0.576 4.882 4.320 -0.023 0.000 0.255 83 K C -2.487 174.190 176.600 0.129 0.000 0.952 83 K CA -1.685 54.661 56.287 0.098 0.000 0.826 83 K CB 2.062 34.604 32.500 0.071 0.000 1.331 83 K HN 0.253 nan 8.250 nan 0.000 0.437 84 P HA -0.058 nan 4.420 nan 0.000 0.293 84 P C 0.294 177.649 177.300 0.093 0.000 1.285 84 P CA -0.094 63.056 63.100 0.084 0.000 0.775 84 P CB 0.411 32.137 31.700 0.044 0.000 1.351 85 R N -0.164 120.381 120.500 0.075 0.000 2.081 85 R HA -0.015 4.311 4.340 -0.023 0.000 0.235 85 R C 1.337 177.665 176.300 0.047 0.000 1.131 85 R CA 2.286 58.425 56.100 0.065 0.000 0.960 85 R CB -1.140 29.192 30.300 0.053 0.000 0.856 85 R HN 0.637 nan 8.270 nan 0.000 0.436 86 G N -0.545 108.279 108.800 0.040 0.000 2.296 86 G HA2 -0.200 3.746 3.960 -0.023 0.000 0.188 86 G HA3 -0.200 3.746 3.960 -0.023 0.000 0.188 86 G C 0.148 175.061 174.900 0.022 0.000 1.000 86 G CA 0.009 45.127 45.100 0.031 0.000 0.672 86 G HN 0.308 nan 8.290 nan 0.000 0.483 87 R N 0.671 121.183 120.500 0.020 0.000 2.811 87 R HA 0.699 5.025 4.340 -0.023 0.000 0.237 87 R C 1.381 177.689 176.300 0.013 0.000 1.231 87 R CA 0.002 56.111 56.100 0.015 0.000 1.070 87 R CB -0.036 30.273 30.300 0.014 0.000 1.126 87 R HN 0.464 nan 8.270 nan 0.000 0.540 88 A N 0.000 122.826 122.820 0.010 0.000 2.254 88 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 88 A CA 0.000 52.042 52.037 0.008 0.000 0.836 88 A CB 0.000 19.003 19.000 0.006 0.000 0.831 88 A HN 0.000 nan 8.150 nan 0.000 0.486