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 1tr0_1_P DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 R N 1.324 121.832 120.500 0.013 0.000 2.694 4 R HA 0.528 4.868 4.340 0.000 0.000 0.268 4 R C -0.306 176.004 176.300 0.016 0.000 1.061 4 R CA -0.387 55.722 56.100 0.015 0.000 1.133 4 R CB 0.383 30.695 30.300 0.019 0.000 1.020 4 R HN 0.531 nan 8.270 nan 0.000 0.475 5 T N 4.085 118.650 114.554 0.017 0.000 2.912 5 T HA 0.253 4.603 4.350 0.000 0.000 0.326 5 T C -1.969 172.748 174.700 0.027 0.000 1.080 5 T CA -1.326 60.786 62.100 0.020 0.000 1.000 5 T CB 1.206 70.084 68.868 0.017 0.000 1.008 5 T HN 0.455 nan 8.240 nan 0.000 0.473 6 P HA 0.325 nan 4.420 nan 0.000 0.269 6 P C -0.514 176.823 177.300 0.062 0.000 1.215 6 P CA -0.648 62.486 63.100 0.055 0.000 0.780 6 P CB 0.814 32.553 31.700 0.065 0.000 0.898 7 K N 1.960 122.407 120.400 0.078 0.000 2.262 7 K HA 0.311 4.631 4.320 0.000 0.000 0.282 7 K C -0.221 176.519 176.600 0.232 0.000 1.066 7 K CA -0.236 56.111 56.287 0.098 0.000 0.901 7 K CB -0.356 32.110 32.500 -0.057 0.000 1.089 7 K HN 0.371 nan 8.250 nan 0.000 0.476 8 L N 3.573 124.893 121.223 0.162 0.000 2.452 8 L HA 0.283 4.623 4.340 0.000 0.000 0.267 8 L C -0.235 176.698 176.870 0.105 0.000 1.188 8 L CA -0.843 54.068 54.840 0.117 0.000 0.821 8 L CB 0.962 43.045 42.059 0.039 0.000 1.102 8 L HN 0.276 nan 8.230 nan 0.000 0.470 9 V N 2.192 122.106 119.914 0.000 0.000 2.384 9 V HA 0.308 4.428 4.120 0.000 0.000 0.287 9 V C -0.062 175.957 176.094 -0.125 0.000 1.020 9 V CA -0.701 61.497 62.300 -0.170 0.000 0.850 9 V CB 1.644 33.327 31.823 -0.234 0.000 0.987 9 V HN 0.561 nan 8.190 nan 0.000 0.436 10 K N 3.554 123.749 120.400 -0.342 0.000 2.185 10 K HA 0.355 4.675 4.320 0.000 0.000 0.269 10 K C -0.473 175.923 176.600 -0.340 0.000 0.987 10 K CA -0.285 55.758 56.287 -0.408 0.000 0.865 10 K CB 0.577 32.605 32.500 -0.786 0.000 1.090 10 K HN 0.789 nan 8.250 nan 0.000 0.450 11 H N 3.252 122.241 119.070 -0.135 0.000 2.581 11 H HA 0.334 4.890 4.556 0.000 0.000 0.308 11 H C -0.997 174.371 175.328 0.067 0.000 1.040 11 H CA -0.479 55.567 56.048 -0.002 0.000 1.231 11 H CB 0.833 30.676 29.762 0.135 0.000 1.396 11 H HN 0.543 nan 8.280 nan 0.000 0.467 12 T N 6.879 121.388 114.554 -0.075 0.000 2.772 12 T HA 0.175 4.525 4.350 0.000 0.000 0.288 12 T C -0.431 174.232 174.700 -0.061 0.000 0.994 12 T CA -0.618 61.477 62.100 -0.007 0.000 0.951 12 T CB 0.761 69.721 68.868 0.154 0.000 0.933 12 T HN 0.397 nan 8.240 nan 0.000 0.447 13 L N 5.734 126.976 121.223 0.031 0.000 2.287 13 L HA 0.608 4.948 4.340 0.000 0.000 0.287 13 L C -1.161 175.866 176.870 0.262 0.000 1.022 13 L CA -0.471 54.462 54.840 0.154 0.000 0.814 13 L CB 0.516 42.781 42.059 0.344 0.000 1.217 13 L HN 0.557 nan 8.230 nan 0.000 0.420 14 L N 4.882 126.163 121.223 0.097 0.000 2.295 14 L HA 0.669 5.009 4.340 0.000 0.000 0.285 14 L C 0.180 177.194 176.870 0.240 0.000 1.035 14 L CA -0.548 54.327 54.840 0.058 0.000 0.806 14 L CB 1.739 43.556 42.059 -0.403 0.000 1.214 14 L HN 0.757 nan 8.230 nan 0.000 0.426 15 T N 0.304 115.090 114.554 0.386 0.000 2.916 15 T HA 0.632 4.982 4.350 0.000 0.000 0.292 15 T C -0.621 174.161 174.700 0.137 0.000 1.055 15 T CA -0.955 61.279 62.100 0.222 0.000 1.009 15 T CB 2.712 71.510 68.868 -0.117 0.000 1.118 15 T HN 0.626 nan 8.240 nan 0.000 0.497 16 R N 1.024 121.436 120.500 -0.145 0.000 2.628 16 R HA 0.593 4.933 4.340 0.000 0.000 0.288 16 R C -1.541 174.532 176.300 -0.379 0.000 0.980 16 R CA -0.863 55.122 56.100 -0.192 0.000 0.891 16 R CB 1.316 31.510 30.300 -0.178 0.000 1.188 16 R HN 0.646 nan 8.270 nan 0.000 0.450 17 F N 2.657 122.598 119.950 -0.016 0.000 2.385 17 F HA 0.363 4.890 4.527 0.000 0.000 0.336 17 F C 0.806 176.575 175.800 -0.052 0.000 1.100 17 F CA -0.431 57.528 58.000 -0.069 0.000 1.116 17 F CB 1.165 40.133 39.000 -0.053 0.000 1.166 17 F HN 0.241 nan 8.300 nan 0.000 0.511 18 K N 1.686 122.141 120.400 0.092 0.000 2.485 18 K HA -0.073 4.247 4.320 0.000 0.000 0.277 18 K C 0.330 176.973 176.600 0.071 0.000 0.990 18 K CA 0.274 56.587 56.287 0.043 0.000 0.994 18 K CB 0.379 32.884 32.500 0.007 0.000 0.906 18 K HN 0.642 nan 8.250 nan 0.000 0.488 19 D N 1.872 122.298 120.400 0.043 0.000 2.182 19 D HA -0.189 4.451 4.640 0.000 0.000 0.201 19 D C 1.563 177.886 176.300 0.040 0.000 0.986 19 D CA 1.349 55.375 54.000 0.044 0.000 0.847 19 D CB 0.258 41.074 40.800 0.027 0.000 0.942 19 D HN 0.594 nan 8.370 nan 0.000 0.467 20 E N 0.425 120.643 120.200 0.030 0.000 2.482 20 E HA -0.104 4.246 4.350 0.000 0.000 0.196 20 E C 0.379 176.996 176.600 0.027 0.000 1.047 20 E CA 0.301 56.715 56.400 0.024 0.000 0.869 20 E CB 0.121 29.829 29.700 0.015 0.000 0.836 20 E HN 0.253 nan 8.360 nan 0.000 0.520 21 I N 3.565 124.157 120.570 0.038 0.000 2.474 21 I HA 0.042 4.212 4.170 0.000 0.000 0.287 21 I C 0.964 177.086 176.117 0.008 0.000 1.048 21 I CA -0.135 61.184 61.300 0.030 0.000 1.383 21 I CB 0.953 38.981 38.000 0.047 0.000 1.412 21 I HN -0.019 nan 8.210 nan 0.000 0.531 22 T N 3.454 118.009 114.554 0.000 0.000 2.899 22 T HA 0.320 4.670 4.350 0.000 0.000 0.284 22 T C 1.439 176.121 174.700 -0.030 0.000 1.004 22 T CA -0.783 61.314 62.100 -0.005 0.000 1.043 22 T CB 1.176 70.044 68.868 0.001 0.000 1.013 22 T HN 0.718 nan 8.240 nan 0.000 0.518 23 R N 1.191 121.684 120.500 -0.011 0.000 2.133 23 R HA -0.209 4.131 4.340 0.000 0.000 0.247 23 R C 1.494 177.785 176.300 -0.015 0.000 1.151 23 R CA 1.913 58.010 56.100 -0.007 0.000 0.971 23 R CB -0.722 29.595 30.300 0.027 0.000 0.866 23 R HN 0.683 nan 8.270 nan 0.000 0.447 24 E N 1.120 121.313 120.200 -0.012 0.000 2.072 24 E HA -0.141 4.209 4.350 0.000 0.000 0.191 24 E C 2.202 178.777 176.600 -0.042 0.000 0.985 24 E CA 1.482 57.871 56.400 -0.019 0.000 0.801 24 E CB -0.090 29.600 29.700 -0.016 0.000 0.750 24 E HN 0.491 nan 8.360 nan 0.000 0.452 25 Q N -0.075 119.703 119.800 -0.037 0.000 2.084 25 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 25 Q C 2.225 178.233 176.000 0.014 0.000 0.978 25 Q CA 1.132 56.919 55.803 -0.026 0.000 0.844 25 Q CB -0.128 28.644 28.738 0.057 0.000 0.898 25 Q HN 0.337 nan 8.270 nan 0.000 0.426 26 I N 0.914 121.441 120.570 -0.072 0.000 2.252 26 I HA -0.265 3.906 4.170 0.000 0.000 0.245 26 I C 1.628 177.717 176.117 -0.045 0.000 1.102 26 I CA 0.959 62.145 61.300 -0.189 0.000 1.385 26 I CB -0.227 37.460 38.000 -0.522 0.000 1.064 26 I HN 0.128 nan 8.210 nan 0.000 0.414 27 D N 0.874 121.258 120.400 -0.027 0.000 2.123 27 D HA -0.172 4.468 4.640 0.000 0.000 0.196 27 D C 1.884 178.178 176.300 -0.010 0.000 0.992 27 D CA 1.457 55.461 54.000 0.006 0.000 0.833 27 D CB -0.513 40.302 40.800 0.025 0.000 0.954 27 D HN 0.418 nan 8.370 nan 0.000 0.455 28 N N -0.811 117.856 118.700 -0.054 0.000 2.142 28 N HA -0.122 4.619 4.740 0.000 0.000 0.186 28 N C 1.776 177.220 175.510 -0.109 0.000 1.023 28 N CA 0.597 53.578 53.050 -0.114 0.000 0.852 28 N CB -0.127 38.229 38.487 -0.217 0.000 0.998 28 N HN 0.231 nan 8.380 nan 0.000 0.424 29 Y N 0.947 121.270 120.300 0.038 0.000 2.242 29 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 29 Y C 2.042 177.969 175.900 0.044 0.000 1.137 29 Y CA 0.615 58.780 58.100 0.108 0.000 1.181 29 Y CB -0.032 38.572 38.460 0.240 0.000 0.989 29 Y HN 0.074 nan 8.280 nan 0.000 0.527 30 I N -0.061 120.582 120.570 0.123 0.000 2.315 30 I HA -0.319 3.851 4.170 0.000 0.000 0.248 30 I C 1.741 177.829 176.117 -0.049 0.000 1.117 30 I CA 0.976 62.259 61.300 -0.027 0.000 1.404 30 I CB -0.371 37.485 38.000 -0.240 0.000 1.071 30 I HN 0.304 nan 8.210 nan 0.000 0.419 31 N N 0.985 119.674 118.700 -0.018 0.000 2.120 31 N HA -0.183 4.557 4.740 0.000 0.000 0.188 31 N C 1.406 176.877 175.510 -0.064 0.000 1.024 31 N CA 1.413 54.453 53.050 -0.018 0.000 0.852 31 N CB -0.462 38.021 38.487 -0.005 0.000 1.003 31 N HN 0.319 nan 8.380 nan 0.000 0.424 32 D N -0.262 120.111 120.400 -0.045 0.000 2.178 32 D HA -0.138 4.502 4.640 0.000 0.000 0.201 32 D C 1.722 177.800 176.300 -0.370 0.000 0.980 32 D CA 0.579 54.533 54.000 -0.077 0.000 0.842 32 D CB -0.329 40.560 40.800 0.148 0.000 0.948 32 D HN 0.447 nan 8.370 nan 0.000 0.472 33 Y N 1.128 120.996 120.300 -0.721 0.000 2.184 33 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 33 Y C 2.310 177.599 175.900 -1.019 0.000 1.129 33 Y CA 1.085 58.431 58.100 -1.257 0.000 1.144 33 Y CB 0.186 38.032 38.460 -1.024 0.000 0.995 33 Y HN -0.071 nan 8.280 nan 0.000 0.513 34 T N 0.402 114.625 114.554 -0.553 0.000 2.759 34 T HA -0.247 4.103 4.350 0.000 0.000 0.269 34 T C 1.426 175.939 174.700 -0.312 0.000 1.042 34 T CA 1.642 63.475 62.100 -0.444 0.000 1.140 34 T CB -0.540 68.324 68.868 -0.005 0.000 0.864 34 T HN 0.342 nan 8.240 nan 0.000 0.455 35 N N 0.898 119.456 118.700 -0.238 0.000 2.272 35 N HA -0.020 4.720 4.740 0.000 0.000 0.185 35 N C 1.616 177.021 175.510 -0.174 0.000 1.014 35 N CA 0.703 53.657 53.050 -0.160 0.000 0.870 35 N CB -0.498 37.914 38.487 -0.123 0.000 0.975 35 N HN 0.380 nan 8.380 nan 0.000 0.433 36 L N -0.472 120.593 121.223 -0.264 0.000 2.127 36 L HA -0.166 4.174 4.340 0.000 0.000 0.211 36 L C 2.061 178.871 176.870 -0.099 0.000 1.089 36 L CA 0.515 55.249 54.840 -0.177 0.000 0.757 36 L CB -0.512 41.438 42.059 -0.182 0.000 0.899 36 L HN 0.285 nan 8.230 nan 0.000 0.434 37 L N 0.513 121.643 121.223 -0.155 0.000 2.079 37 L HA -0.272 4.068 4.340 0.000 0.000 0.210 37 L C 2.009 178.853 176.870 -0.042 0.000 1.081 37 L CA 2.053 56.842 54.840 -0.085 0.000 0.752 37 L CB -0.578 41.438 42.059 -0.072 0.000 0.896 37 L HN 0.231 nan 8.230 nan 0.000 0.433 38 D N -1.419 118.953 120.400 -0.046 0.000 2.183 38 D HA -0.137 4.503 4.640 0.000 0.000 0.203 38 D C 2.101 178.391 176.300 -0.015 0.000 0.969 38 D CA 1.053 55.037 54.000 -0.026 0.000 0.842 38 D CB 0.032 40.816 40.800 -0.027 0.000 0.957 38 D HN 0.407 nan 8.370 nan 0.000 0.484 39 L N -0.260 120.951 121.223 -0.020 0.000 2.446 39 L HA 0.188 4.528 4.340 0.000 0.000 0.219 39 L C 0.430 177.310 176.870 0.016 0.000 1.116 39 L CA 0.294 55.130 54.840 -0.008 0.000 0.844 39 L CB 0.259 42.304 42.059 -0.023 0.000 0.970 39 L HN 0.010 nan 8.230 nan 0.000 0.457 40 I N 0.904 121.500 120.570 0.043 0.000 2.464 40 I HA 0.176 4.346 4.170 0.000 0.000 0.277 40 I C -1.545 174.630 176.117 0.097 0.000 1.040 40 I CA -1.568 59.791 61.300 0.099 0.000 1.153 40 I CB 1.638 39.767 38.000 0.216 0.000 1.274 40 I HN -0.187 nan 8.210 nan 0.000 0.469 41 P HA -0.163 nan 4.420 nan 0.000 0.219 41 P C 1.532 178.877 177.300 0.074 0.000 1.146 41 P CA 1.165 64.298 63.100 0.055 0.000 0.808 41 P CB 0.102 31.828 31.700 0.042 0.000 0.779 42 S N -1.975 113.805 115.700 0.134 0.000 2.474 42 S HA -0.045 4.425 4.470 0.000 0.000 0.235 42 S C 1.062 175.774 174.600 0.187 0.000 0.997 42 S CA 0.179 58.496 58.200 0.194 0.000 0.949 42 S CB -0.977 62.376 63.200 0.256 0.000 0.766 42 S HN 0.084 nan 8.310 nan 0.000 0.517 43 M N 1.701 121.343 119.600 0.069 0.000 2.188 43 M HA 0.215 4.695 4.480 0.000 0.000 0.354 43 M C 0.423 176.577 176.300 -0.243 0.000 1.342 43 M CA -0.257 54.848 55.300 -0.325 0.000 1.117 43 M CB 0.771 33.226 32.600 -0.241 0.000 1.670 43 M HN -0.008 nan 8.290 nan 0.000 0.466 44 K N 1.641 121.836 120.400 -0.341 0.000 2.276 44 K HA 0.192 4.512 4.320 0.000 0.000 0.198 44 K C 0.237 176.750 176.600 -0.146 0.000 1.052 44 K CA 0.504 56.680 56.287 -0.184 0.000 0.984 44 K CB 0.356 32.761 32.500 -0.158 0.000 0.836 44 K HN 0.789 nan 8.250 nan 0.000 0.490 45 S N -0.923 114.665 115.700 -0.187 0.000 2.587 45 S HA 0.642 5.112 4.470 0.000 0.000 0.269 45 S C -1.496 173.090 174.600 -0.023 0.000 1.154 45 S CA -0.996 57.152 58.200 -0.087 0.000 0.824 45 S CB 1.415 64.563 63.200 -0.086 0.000 1.118 45 S HN 0.066 nan 8.310 nan 0.000 0.462 46 F N 1.665 121.539 119.950 -0.126 0.000 2.607 46 F HA 0.644 5.171 4.527 -0.000 0.000 0.322 46 F C -1.501 174.292 175.800 -0.012 0.000 1.176 46 F CA -0.279 57.663 58.000 -0.097 0.000 0.977 46 F CB 1.414 40.347 39.000 -0.113 0.000 1.242 46 F HN 0.784 nan 8.300 nan 0.000 0.465 47 N N 5.806 124.135 118.700 -0.619 0.000 2.284 47 N HA 0.458 5.198 4.740 0.000 0.000 0.289 47 N C -1.871 173.315 175.510 -0.540 0.000 1.179 47 N CA -0.384 52.376 53.050 -0.483 0.000 0.774 47 N CB 2.829 41.144 38.487 -0.286 0.000 1.548 47 N HN 0.762 nan 8.380 nan 0.000 0.473 48 W N -0.186 120.820 121.300 -0.489 0.000 3.137 48 W HA 0.755 5.415 4.660 -0.000 0.000 0.324 48 W C -1.162 175.197 176.519 -0.268 0.000 1.253 48 W CA -0.904 56.193 57.345 -0.413 0.000 1.183 48 W CB 0.867 30.153 29.460 -0.290 0.000 1.424 48 W HN 0.617 nan 8.180 nan 0.000 0.566 49 G N 0.641 109.292 108.800 -0.250 0.000 2.554 49 G HA2 0.603 4.563 3.960 0.000 0.000 0.306 49 G HA3 0.603 4.563 3.960 0.000 0.000 0.306 49 G C -1.413 173.393 174.900 -0.157 0.000 1.320 49 G CA -0.271 44.585 45.100 -0.407 0.000 0.800 49 G HN 0.824 nan 8.290 nan 0.000 0.481 50 T N -1.912 112.518 114.554 -0.206 0.000 2.908 50 T HA 0.539 4.889 4.350 0.000 0.000 0.290 50 T C -0.595 174.026 174.700 -0.132 0.000 1.034 50 T CA -0.459 61.516 62.100 -0.210 0.000 1.010 50 T CB 1.976 70.698 68.868 -0.243 0.000 1.068 50 T HN 0.613 nan 8.240 nan 0.000 0.481 51 D N 1.162 121.509 120.400 -0.088 0.000 2.662 51 D HA -0.069 4.571 4.640 0.000 0.000 0.237 51 D C 0.885 177.159 176.300 -0.043 0.000 1.154 51 D CA 0.097 54.074 54.000 -0.040 0.000 0.861 51 D CB 0.083 40.883 40.800 0.001 0.000 1.146 51 D HN 0.579 nan 8.370 nan 0.000 0.518 52 L N 3.495 124.691 121.223 -0.045 0.000 2.465 52 L HA 0.100 4.440 4.340 0.000 0.000 0.224 52 L C 1.960 178.815 176.870 -0.025 0.000 1.145 52 L CA 0.574 55.389 54.840 -0.043 0.000 0.834 52 L CB -0.427 41.602 42.059 -0.049 0.000 0.944 52 L HN 0.832 nan 8.230 nan 0.000 0.451 53 G N -0.256 108.535 108.800 -0.014 0.000 2.147 53 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 53 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 53 G C 0.616 175.513 174.900 -0.006 0.000 1.005 53 G CA 0.511 45.608 45.100 -0.005 0.000 0.713 53 G HN 0.359 nan 8.290 nan 0.000 0.515 54 M N -0.376 119.218 119.600 -0.010 0.000 2.382 54 M HA 0.257 4.737 4.480 0.000 0.000 0.247 54 M C 0.789 177.085 176.300 -0.006 0.000 1.104 54 M CA 0.401 55.695 55.300 -0.009 0.000 1.030 54 M CB 0.300 32.891 32.600 -0.015 0.000 1.424 54 M HN 0.162 nan 8.290 nan 0.000 0.486 55 E N 0.623 120.821 120.200 -0.002 0.000 2.239 55 E HA 0.269 4.619 4.350 0.000 0.000 0.261 55 E C -0.440 176.162 176.600 0.004 0.000 1.016 55 E CA -0.349 56.051 56.400 0.001 0.000 0.882 55 E CB 1.315 31.017 29.700 0.003 0.000 1.190 55 E HN -0.092 nan 8.360 nan 0.000 0.415 56 S N 0.190 115.893 115.700 0.005 0.000 2.599 56 S HA -0.033 4.437 4.470 0.000 0.000 0.303 56 S C 1.191 175.798 174.600 0.011 0.000 1.267 56 S CA 0.413 58.617 58.200 0.007 0.000 1.055 56 S CB 0.368 63.572 63.200 0.007 0.000 0.790 56 S HN 0.572 nan 8.310 nan 0.000 0.500 57 A N 4.202 127.028 122.820 0.011 0.000 2.019 57 A HA -0.103 4.217 4.320 0.000 0.000 0.219 57 A C 1.697 179.291 177.584 0.017 0.000 1.164 57 A CA 1.732 53.777 52.037 0.013 0.000 0.644 57 A CB -0.490 18.517 19.000 0.011 0.000 0.805 57 A HN 0.908 nan 8.150 nan 0.000 0.449 58 E N 0.300 120.510 120.200 0.017 0.000 2.442 58 E HA 0.085 4.435 4.350 0.000 0.000 0.195 58 E C 1.442 178.060 176.600 0.030 0.000 1.030 58 E CA 0.257 56.669 56.400 0.020 0.000 0.869 58 E CB -0.797 28.912 29.700 0.015 0.000 0.857 58 E HN 0.568 nan 8.360 nan 0.000 0.505 59 L N 1.193 122.434 121.223 0.029 0.000 2.275 59 L HA -0.099 4.241 4.340 0.000 0.000 0.215 59 L C 1.620 178.523 176.870 0.055 0.000 1.119 59 L CA 1.605 56.465 54.840 0.034 0.000 0.790 59 L CB -0.671 41.401 42.059 0.022 0.000 0.919 59 L HN 0.322 nan 8.230 nan 0.000 0.443 60 N N -0.871 117.869 118.700 0.067 0.000 2.515 60 N HA -0.125 4.615 4.740 0.000 0.000 0.185 60 N C 0.329 175.953 175.510 0.190 0.000 1.109 60 N CA -0.166 52.953 53.050 0.114 0.000 0.903 60 N CB 0.125 38.671 38.487 0.100 0.000 0.969 60 N HN -0.033 nan 8.380 nan 0.000 0.450 61 R N -0.591 119.981 120.500 0.119 0.000 3.525 61 R HA -0.173 4.167 4.340 0.000 0.000 0.276 61 R C 1.090 177.369 176.300 -0.036 0.000 1.116 61 R CA 0.880 57.037 56.100 0.096 0.000 0.745 61 R CB -2.622 27.794 30.300 0.194 0.000 1.185 61 R HN 0.733 nan 8.270 nan 0.000 0.454 62 G N -1.635 107.141 108.800 -0.041 0.000 2.205 62 G HA2 -0.401 3.559 3.960 0.000 0.000 0.261 62 G HA3 -0.401 3.559 3.960 0.000 0.000 0.261 62 G C 0.042 174.847 174.900 -0.158 0.000 0.980 62 G CA 0.564 45.588 45.100 -0.127 0.000 0.632 62 G HN 0.413 nan 8.290 nan 0.000 0.533 63 Y N 1.481 121.802 120.300 0.035 0.000 2.377 63 Y HA 0.391 4.941 4.550 0.000 0.000 0.330 63 Y C 2.069 178.016 175.900 0.077 0.000 1.108 63 Y CA 0.755 58.886 58.100 0.052 0.000 1.308 63 Y CB 1.211 39.698 38.460 0.045 0.000 1.216 63 Y HN 0.210 nan 8.280 nan 0.000 0.518 64 T N -1.796 112.924 114.554 0.276 0.000 3.023 64 T HA 0.156 4.506 4.350 0.000 0.000 0.249 64 T C 0.215 175.005 174.700 0.150 0.000 1.050 64 T CA 0.293 62.540 62.100 0.245 0.000 1.088 64 T CB 0.022 69.114 68.868 0.372 0.000 0.946 64 T HN 0.567 nan 8.240 nan 0.000 0.480 65 H N 0.502 119.675 119.070 0.171 0.000 2.637 65 H HA 0.719 5.275 4.556 -0.000 0.000 0.363 65 H C -1.130 174.147 175.328 -0.085 0.000 1.131 65 H CA -0.961 55.120 56.048 0.055 0.000 1.183 65 H CB 2.219 32.080 29.762 0.166 0.000 1.637 65 H HN 0.384 nan 8.280 nan 0.000 0.531 66 A N 3.114 125.825 122.820 -0.181 0.000 2.343 66 A HA 0.651 4.971 4.320 0.000 0.000 0.316 66 A C -1.472 175.888 177.584 -0.374 0.000 1.104 66 A CA -0.573 51.366 52.037 -0.162 0.000 0.768 66 A CB 0.636 19.586 19.000 -0.084 0.000 1.213 66 A HN 0.505 nan 8.150 nan 0.000 0.456 67 F N 0.946 121.003 119.950 0.178 0.000 2.507 67 F HA 0.427 4.954 4.527 -0.000 0.000 0.328 67 F C 0.306 176.093 175.800 -0.022 0.000 1.136 67 F CA -0.152 57.893 58.000 0.075 0.000 0.930 67 F CB 2.293 41.468 39.000 0.291 0.000 1.166 67 F HN 0.569 nan 8.300 nan 0.000 0.436 68 E N 2.138 122.297 120.200 -0.068 0.000 2.165 68 E HA 0.484 4.834 4.350 0.000 0.000 0.266 68 E C -1.107 175.464 176.600 -0.047 0.000 0.889 68 E CA -0.677 55.689 56.400 -0.056 0.000 0.756 68 E CB 2.020 31.652 29.700 -0.113 0.000 1.131 68 E HN 0.406 nan 8.360 nan 0.000 0.411 69 S N 1.851 117.603 115.700 0.087 0.000 2.478 69 S HA 0.386 4.856 4.470 0.000 0.000 0.312 69 S C -0.391 174.079 174.600 -0.218 0.000 1.094 69 S CA -0.673 57.533 58.200 0.010 0.000 1.081 69 S CB 1.690 64.961 63.200 0.118 0.000 1.007 69 S HN 0.326 nan 8.310 nan 0.000 0.475 70 T N 3.814 118.094 114.554 -0.457 0.000 2.824 70 T HA 0.671 5.021 4.350 0.000 0.000 0.280 70 T C -0.779 173.414 174.700 -0.845 0.000 0.995 70 T CA -0.204 61.636 62.100 -0.433 0.000 1.009 70 T CB 0.243 68.970 68.868 -0.236 0.000 0.955 70 T HN 0.366 nan 8.240 nan 0.000 0.452 71 F N 0.268 120.147 119.950 -0.118 0.000 2.631 71 F HA 0.439 4.966 4.527 0.000 0.000 0.328 71 F C 1.432 177.198 175.800 -0.058 0.000 1.067 71 F CA -1.050 56.891 58.000 -0.098 0.000 0.969 71 F CB 1.586 40.505 39.000 -0.133 0.000 1.332 71 F HN 0.541 nan 8.300 nan 0.000 0.490 72 E N -0.043 120.248 120.200 0.151 0.000 2.447 72 E HA 0.135 4.485 4.350 0.000 0.000 0.195 72 E C -0.356 176.327 176.600 0.137 0.000 1.028 72 E CA 0.258 56.723 56.400 0.109 0.000 0.876 72 E CB 0.511 30.259 29.700 0.079 0.000 0.885 72 E HN 0.549 nan 8.360 nan 0.000 0.500 73 S N -1.457 114.320 115.700 0.129 0.000 2.611 73 S HA 0.280 4.751 4.470 0.000 0.000 0.268 73 S C 0.145 174.737 174.600 -0.015 0.000 1.156 73 S CA -0.955 57.309 58.200 0.107 0.000 0.817 73 S CB 1.532 64.793 63.200 0.101 0.000 1.122 73 S HN -0.120 nan 8.310 nan 0.000 0.466 74 K N 1.077 121.449 120.400 -0.046 0.000 2.057 74 K HA -0.105 4.215 4.320 0.000 0.000 0.207 74 K C 2.421 178.963 176.600 -0.097 0.000 1.049 74 K CA 1.857 58.068 56.287 -0.126 0.000 0.931 74 K CB -0.439 32.018 32.500 -0.072 0.000 0.714 74 K HN 0.741 nan 8.250 nan 0.000 0.440 75 S N 0.475 116.156 115.700 -0.032 0.000 2.368 75 S HA -0.116 4.354 4.470 0.000 0.000 0.225 75 S C 2.285 176.858 174.600 -0.047 0.000 1.030 75 S CA 1.181 59.364 58.200 -0.030 0.000 0.999 75 S CB -0.915 62.288 63.200 0.005 0.000 0.844 75 S HN 0.380 nan 8.310 nan 0.000 0.459 76 G N 1.990 110.778 108.800 -0.021 0.000 2.440 76 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 76 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 76 G C 1.395 176.156 174.900 -0.231 0.000 1.154 76 G CA 1.068 46.175 45.100 0.011 0.000 0.767 76 G HN 0.499 nan 8.290 nan 0.000 0.552 77 L N 0.298 121.212 121.223 -0.515 0.000 2.046 77 L HA -0.017 4.323 4.340 0.000 0.000 0.208 77 L C 2.719 179.326 176.870 -0.439 0.000 1.077 77 L CA 2.425 56.697 54.840 -0.946 0.000 0.747 77 L CB -0.683 40.910 42.059 -0.775 0.000 0.896 77 L HN 0.283 nan 8.230 nan 0.000 0.432 78 Q N 0.147 119.800 119.800 -0.244 0.000 2.084 78 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 78 Q C 2.242 178.180 176.000 -0.103 0.000 0.978 78 Q CA 2.167 57.885 55.803 -0.142 0.000 0.844 78 Q CB -0.345 28.338 28.738 -0.093 0.000 0.898 78 Q HN 0.680 nan 8.270 nan 0.000 0.426 79 E N -1.360 118.793 120.200 -0.078 0.000 2.097 79 E HA -0.272 4.078 4.350 0.000 0.000 0.196 79 E C 1.817 178.411 176.600 -0.010 0.000 1.000 79 E CA 1.405 57.788 56.400 -0.029 0.000 0.804 79 E CB -0.373 29.331 29.700 0.007 0.000 0.740 79 E HN 0.564 nan 8.360 nan 0.000 0.454 80 Y N 0.984 121.185 120.300 -0.165 0.000 2.097 80 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 80 Y C 1.960 177.778 175.900 -0.136 0.000 1.152 80 Y CA 1.866 59.886 58.100 -0.133 0.000 1.136 80 Y CB -0.327 37.985 38.460 -0.247 0.000 0.975 80 Y HN 0.032 nan 8.280 nan 0.000 0.498 81 L N -0.044 121.075 121.223 -0.174 0.000 2.131 81 L HA -0.211 4.129 4.340 0.000 0.000 0.210 81 L C 1.287 178.050 176.870 -0.178 0.000 1.092 81 L CA 1.507 56.221 54.840 -0.209 0.000 0.759 81 L CB -0.455 41.534 42.059 -0.117 0.000 0.903 81 L HN 0.243 nan 8.230 nan 0.000 0.435 82 D N -0.576 119.746 120.400 -0.130 0.000 2.328 82 D HA 0.020 4.660 4.640 0.000 0.000 0.221 82 D C 0.947 177.189 176.300 -0.096 0.000 1.072 82 D CA 0.192 54.134 54.000 -0.096 0.000 0.850 82 D CB 0.135 40.897 40.800 -0.065 0.000 0.922 82 D HN 0.249 nan 8.370 nan 0.000 0.516 83 S N -0.352 115.269 115.700 -0.133 0.000 2.580 83 S HA 0.465 4.935 4.470 0.000 0.000 0.274 83 S C 1.481 176.026 174.600 -0.093 0.000 1.329 83 S CA -0.312 57.827 58.200 -0.101 0.000 1.036 83 S CB 2.198 65.335 63.200 -0.105 0.000 0.919 83 S HN 0.054 nan 8.310 nan 0.000 0.515 84 A N 2.843 125.628 122.820 -0.058 0.000 1.902 84 A HA 0.113 4.433 4.320 0.000 0.000 0.217 84 A C 2.386 179.945 177.584 -0.042 0.000 1.181 84 A CA 1.788 53.798 52.037 -0.044 0.000 0.623 84 A CB -1.632 17.352 19.000 -0.028 0.000 0.818 84 A HN 1.362 nan 8.150 nan 0.000 0.443 85 A N -0.423 122.370 122.820 -0.046 0.000 1.883 85 A HA -0.074 4.246 4.320 0.000 0.000 0.217 85 A C 2.152 179.709 177.584 -0.044 0.000 1.186 85 A CA 1.806 53.820 52.037 -0.038 0.000 0.624 85 A CB -0.708 18.269 19.000 -0.039 0.000 0.822 85 A HN 0.730 nan 8.150 nan 0.000 0.444 86 L N -0.165 120.985 121.223 -0.122 0.000 2.012 86 L HA -0.109 4.231 4.340 0.000 0.000 0.210 86 L C 2.699 179.541 176.870 -0.045 0.000 1.073 86 L CA 2.312 57.063 54.840 -0.148 0.000 0.748 86 L CB -0.823 40.983 42.059 -0.421 0.000 0.891 86 L HN 0.363 nan 8.230 nan 0.000 0.431 87 A N -0.504 122.276 122.820 -0.067 0.000 1.908 87 A HA -0.173 4.147 4.320 0.000 0.000 0.218 87 A C 2.444 180.017 177.584 -0.018 0.000 1.181 87 A CA 2.068 54.077 52.037 -0.046 0.000 0.627 87 A CB -1.225 17.746 19.000 -0.048 0.000 0.818 87 A HN 0.602 nan 8.150 nan 0.000 0.445 88 A N -1.503 121.322 122.820 0.008 0.000 1.930 88 A HA 0.018 4.338 4.320 0.000 0.000 0.217 88 A C 2.073 179.699 177.584 0.070 0.000 1.175 88 A CA 1.414 53.468 52.037 0.028 0.000 0.627 88 A CB -0.631 18.388 19.000 0.031 0.000 0.815 88 A HN 0.708 nan 8.150 nan 0.000 0.443 89 F N 0.788 120.696 119.950 -0.071 0.000 2.084 89 F HA 0.007 4.534 4.527 0.000 0.000 0.296 89 F C 2.513 178.275 175.800 -0.063 0.000 1.111 89 F CA 1.396 59.346 58.000 -0.083 0.000 1.224 89 F CB -0.227 38.660 39.000 -0.187 0.000 0.991 89 F HN 0.245 nan 8.300 nan 0.000 0.471 90 A N 0.129 122.802 122.820 -0.244 0.000 1.978 90 A HA -0.271 4.049 4.320 0.000 0.000 0.220 90 A C 2.078 179.524 177.584 -0.228 0.000 1.170 90 A CA 1.845 53.706 52.037 -0.292 0.000 0.636 90 A CB -1.121 17.810 19.000 -0.115 0.000 0.810 90 A HN 0.647 nan 8.150 nan 0.000 0.448 91 E N -0.593 119.523 120.200 -0.140 0.000 2.065 91 E HA -0.194 4.156 4.350 0.000 0.000 0.201 91 E C 1.918 178.450 176.600 -0.113 0.000 1.016 91 E CA 1.694 58.035 56.400 -0.099 0.000 0.818 91 E CB -0.468 29.204 29.700 -0.048 0.000 0.749 91 E HN 0.497 nan 8.360 nan 0.000 0.453 92 G N -0.933 107.802 108.800 -0.107 0.000 2.492 92 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 92 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 92 G C 1.297 175.976 174.900 -0.368 0.000 1.147 92 G CA 0.188 45.255 45.100 -0.055 0.000 0.809 92 G HN 0.362 nan 8.290 nan 0.000 0.533 93 F N 0.864 120.317 119.950 -0.829 0.000 2.149 93 F HA 0.196 4.723 4.527 0.000 0.000 0.294 93 F C 2.412 177.823 175.800 -0.648 0.000 1.095 93 F CA 0.612 57.933 58.000 -1.131 0.000 1.276 93 F CB 0.097 38.197 39.000 -1.500 0.000 1.023 93 F HN -0.032 nan 8.300 nan 0.000 0.480 94 L N 0.605 121.554 121.223 -0.457 0.000 2.042 94 L HA -0.160 4.180 4.340 0.000 0.000 0.210 94 L C -0.715 175.945 176.870 -0.349 0.000 1.076 94 L CA 1.145 55.746 54.840 -0.398 0.000 0.749 94 L CB -2.115 39.809 42.059 -0.224 0.000 0.893 94 L HN 0.122 nan 8.230 nan 0.000 0.432 95 P HA -0.144 nan 4.420 nan 0.000 0.223 95 P C 1.451 178.627 177.300 -0.207 0.000 1.144 95 P CA 1.375 64.356 63.100 -0.197 0.000 0.783 95 P CB -0.225 31.391 31.700 -0.140 0.000 0.771 96 T N -4.282 110.090 114.554 -0.303 0.000 3.113 96 T HA 0.094 4.444 4.350 0.000 0.000 0.256 96 T C 0.577 175.171 174.700 -0.177 0.000 1.131 96 T CA 0.197 62.180 62.100 -0.195 0.000 1.074 96 T CB -0.607 68.160 68.868 -0.168 0.000 0.944 96 T HN -0.032 nan 8.240 nan 0.000 0.516 97 L N 2.282 123.310 121.223 -0.326 0.000 2.295 97 L HA 0.444 4.784 4.340 0.000 0.000 0.285 97 L C 1.432 178.172 176.870 -0.216 0.000 1.035 97 L CA -0.671 53.950 54.840 -0.364 0.000 0.806 97 L CB 1.747 43.522 42.059 -0.473 0.000 1.214 97 L HN 0.203 nan 8.230 nan 0.000 0.426 98 S N 1.147 116.739 115.700 -0.180 0.000 2.486 98 S HA 0.122 4.592 4.470 0.000 0.000 0.220 98 S C 0.485 174.999 174.600 -0.144 0.000 1.011 98 S CA -0.161 57.960 58.200 -0.132 0.000 0.921 98 S CB 0.221 63.361 63.200 -0.100 0.000 0.785 98 S HN 0.720 nan 8.310 nan 0.000 0.517 99 Q N 0.333 120.028 119.800 -0.175 0.000 2.359 99 Q HA 0.633 4.973 4.340 0.000 0.000 0.274 99 Q C -1.238 174.781 176.000 0.031 0.000 1.074 99 Q CA -0.627 55.098 55.803 -0.130 0.000 0.810 99 Q CB 2.594 31.073 28.738 -0.432 0.000 1.342 99 Q HN 0.341 nan 8.270 nan 0.000 0.427 100 R N 2.300 122.898 120.500 0.164 0.000 2.510 100 R HA 0.592 4.932 4.340 0.000 0.000 0.287 100 R C -2.244 174.164 176.300 0.181 0.000 1.084 100 R CA -0.415 55.781 56.100 0.160 0.000 0.934 100 R CB 1.221 31.535 30.300 0.023 0.000 1.201 100 R HN 0.725 nan 8.270 nan 0.000 0.431 101 L N 5.044 126.324 121.223 0.095 0.000 2.410 101 L HA 0.697 5.037 4.340 0.000 0.000 0.270 101 L C -1.622 175.235 176.870 -0.021 0.000 0.983 101 L CA -0.848 53.974 54.840 -0.031 0.000 0.822 101 L CB 2.220 44.089 42.059 -0.317 0.000 1.285 101 L HN 0.469 nan 8.230 nan 0.000 0.409 102 V N 5.991 125.916 119.914 0.019 0.000 2.588 102 V HA 0.572 4.693 4.120 0.000 0.000 0.304 102 V C -0.578 175.553 176.094 0.061 0.000 1.042 102 V CA -0.514 61.807 62.300 0.035 0.000 0.877 102 V CB 1.952 33.836 31.823 0.101 0.000 0.996 102 V HN 0.675 nan 8.190 nan 0.000 0.425 103 I N 2.880 123.505 120.570 0.090 0.000 2.607 103 I HA 0.572 4.742 4.170 0.000 0.000 0.290 103 I C -1.608 174.673 176.117 0.273 0.000 1.129 103 I CA -0.263 61.138 61.300 0.169 0.000 1.042 103 I CB 2.222 40.301 38.000 0.131 0.000 1.242 103 I HN 0.585 nan 8.210 nan 0.000 0.421 104 D N 7.359 127.904 120.400 0.242 0.000 2.248 104 D HA 0.553 5.193 4.640 0.000 0.000 0.246 104 D C -1.571 174.830 176.300 0.168 0.000 1.027 104 D CA 0.251 54.316 54.000 0.109 0.000 0.853 104 D CB 1.870 42.693 40.800 0.039 0.000 1.243 104 D HN 0.472 nan 8.370 nan 0.000 0.462 105 Y N -1.754 118.490 120.300 -0.094 0.000 2.592 105 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 105 Y C -0.964 174.794 175.900 -0.236 0.000 1.136 105 Y CA -1.533 56.484 58.100 -0.139 0.000 1.042 105 Y CB 0.481 38.911 38.460 -0.050 0.000 1.325 105 Y HN 0.111 nan 8.280 nan 0.000 0.457 106 F N 2.097 121.950 119.950 -0.161 0.000 2.496 106 F HA 0.270 4.797 4.527 0.000 0.000 0.344 106 F C 0.475 176.095 175.800 -0.300 0.000 1.155 106 F CA -0.222 57.547 58.000 -0.386 0.000 1.302 106 F CB 0.628 39.116 39.000 -0.854 0.000 1.159 106 F HN 0.376 nan 8.300 nan 0.000 0.595 107 L N 4.759 125.994 121.223 0.019 0.000 2.358 107 L HA 0.189 4.529 4.340 0.000 0.000 0.274 107 L C -0.550 176.372 176.870 0.087 0.000 1.136 107 L CA -0.491 54.395 54.840 0.077 0.000 0.970 107 L CB -0.739 41.362 42.059 0.070 0.000 1.314 107 L HN 0.504 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.405 120.300 0.176 0.000 2.660 108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 108 Y CA 0.000 58.158 58.100 0.096 0.000 1.940 108 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758