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_L 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 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 R N 0.611 121.118 120.500 0.011 0.000 2.438 4 R HA 0.562 4.902 4.340 -0.000 0.000 0.287 4 R C -0.583 175.726 176.300 0.015 0.000 1.077 4 R CA -0.477 55.631 56.100 0.014 0.000 1.034 4 R CB 0.218 30.529 30.300 0.018 0.000 0.993 4 R HN 0.691 nan 8.270 nan 0.000 0.459 5 T N 5.126 119.689 114.554 0.016 0.000 2.874 5 T HA 0.251 4.601 4.350 -0.000 0.000 0.321 5 T C -1.795 172.920 174.700 0.025 0.000 1.075 5 T CA -1.278 60.833 62.100 0.018 0.000 0.966 5 T CB 0.976 69.853 68.868 0.015 0.000 1.001 5 T HN 0.454 nan 8.240 nan 0.000 0.476 6 P HA 0.318 nan 4.420 nan 0.000 0.272 6 P C -0.476 176.857 177.300 0.056 0.000 1.223 6 P CA -0.676 62.454 63.100 0.050 0.000 0.784 6 P CB 0.788 32.526 31.700 0.062 0.000 0.923 7 K N 1.916 122.357 120.400 0.069 0.000 2.267 7 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 7 K C -0.197 176.533 176.600 0.217 0.000 1.078 7 K CA -0.187 56.151 56.287 0.086 0.000 0.903 7 K CB -0.515 31.939 32.500 -0.077 0.000 1.111 7 K HN 0.371 nan 8.250 nan 0.000 0.475 8 L N 3.392 124.706 121.223 0.153 0.000 2.452 8 L HA 0.299 4.639 4.340 -0.000 0.000 0.267 8 L C -0.206 176.732 176.870 0.113 0.000 1.188 8 L CA -0.869 54.041 54.840 0.116 0.000 0.821 8 L CB 0.968 43.051 42.059 0.040 0.000 1.102 8 L HN 0.264 nan 8.230 nan 0.000 0.470 9 V N 2.021 121.946 119.914 0.018 0.000 2.409 9 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 9 V C -0.096 175.930 176.094 -0.114 0.000 1.020 9 V CA -0.700 61.512 62.300 -0.146 0.000 0.848 9 V CB 1.662 33.367 31.823 -0.196 0.000 0.990 9 V HN 0.566 nan 8.190 nan 0.000 0.430 10 K N 3.728 123.922 120.400 -0.343 0.000 2.183 10 K HA 0.360 4.680 4.320 -0.000 0.000 0.274 10 K C -0.469 175.950 176.600 -0.302 0.000 1.009 10 K CA -0.266 55.780 56.287 -0.402 0.000 0.888 10 K CB 0.568 32.584 32.500 -0.807 0.000 1.078 10 K HN 0.778 nan 8.250 nan 0.000 0.459 11 H N 3.286 122.294 119.070 -0.105 0.000 2.581 11 H HA 0.348 4.904 4.556 -0.000 0.000 0.308 11 H C -1.046 174.332 175.328 0.084 0.000 1.040 11 H CA -0.474 55.589 56.048 0.025 0.000 1.231 11 H CB 0.856 30.717 29.762 0.166 0.000 1.396 11 H HN 0.568 nan 8.280 nan 0.000 0.467 12 T N 6.691 121.182 114.554 -0.104 0.000 2.770 12 T HA 0.217 4.567 4.350 -0.000 0.000 0.283 12 T C -0.489 174.170 174.700 -0.068 0.000 0.988 12 T CA -0.630 61.465 62.100 -0.009 0.000 0.957 12 T CB 0.978 69.937 68.868 0.153 0.000 0.930 12 T HN 0.405 nan 8.240 nan 0.000 0.443 13 L N 5.476 126.740 121.223 0.067 0.000 2.305 13 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 13 L C -1.387 175.660 176.870 0.295 0.000 1.013 13 L CA -0.536 54.414 54.840 0.183 0.000 0.819 13 L CB 0.700 42.988 42.059 0.383 0.000 1.227 13 L HN 0.574 nan 8.230 nan 0.000 0.417 14 L N 4.697 125.999 121.223 0.132 0.000 2.329 14 L HA 0.742 5.082 4.340 -0.000 0.000 0.279 14 L C 0.046 177.096 176.870 0.300 0.000 1.014 14 L CA -0.540 54.364 54.840 0.107 0.000 0.814 14 L CB 1.962 43.803 42.059 -0.363 0.000 1.257 14 L HN 0.757 nan 8.230 nan 0.000 0.424 15 T N -0.102 114.718 114.554 0.443 0.000 2.916 15 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 15 T C -0.678 174.136 174.700 0.189 0.000 1.055 15 T CA -0.960 61.294 62.100 0.257 0.000 1.009 15 T CB 2.596 71.409 68.868 -0.090 0.000 1.118 15 T HN 0.607 nan 8.240 nan 0.000 0.497 16 R N 1.081 121.523 120.500 -0.098 0.000 2.534 16 R HA 0.602 4.942 4.340 -0.000 0.000 0.301 16 R C -1.439 174.676 176.300 -0.307 0.000 0.961 16 R CA -0.851 55.172 56.100 -0.128 0.000 0.871 16 R CB 1.078 31.280 30.300 -0.163 0.000 1.170 16 R HN 0.623 nan 8.270 nan 0.000 0.446 17 F N 2.635 122.584 119.950 -0.002 0.000 2.385 17 F HA 0.343 4.870 4.527 0.000 0.000 0.336 17 F C 0.832 176.602 175.800 -0.052 0.000 1.100 17 F CA -0.386 57.575 58.000 -0.065 0.000 1.116 17 F CB 1.006 39.972 39.000 -0.056 0.000 1.166 17 F HN 0.245 nan 8.300 nan 0.000 0.511 18 K N 1.994 122.442 120.400 0.080 0.000 2.527 18 K HA -0.094 4.226 4.320 -0.000 0.000 0.278 18 K C 0.433 177.075 176.600 0.069 0.000 0.981 18 K CA 0.080 56.390 56.287 0.038 0.000 1.009 18 K CB 0.359 32.861 32.500 0.003 0.000 0.895 18 K HN 0.574 nan 8.250 nan 0.000 0.493 19 D N 2.352 122.778 120.400 0.043 0.000 2.190 19 D HA -0.209 4.431 4.640 -0.000 0.000 0.200 19 D C 1.636 177.960 176.300 0.040 0.000 0.992 19 D CA 1.428 55.454 54.000 0.044 0.000 0.854 19 D CB 0.151 40.966 40.800 0.025 0.000 0.936 19 D HN 0.651 nan 8.370 nan 0.000 0.462 20 E N 0.465 120.683 120.200 0.031 0.000 2.435 20 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 20 E C 0.618 177.236 176.600 0.030 0.000 1.029 20 E CA 0.060 56.475 56.400 0.025 0.000 0.865 20 E CB 0.104 29.814 29.700 0.015 0.000 0.833 20 E HN 0.168 nan 8.360 nan 0.000 0.510 21 I N 3.912 124.507 120.570 0.042 0.000 2.556 21 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 21 I C 1.021 177.146 176.117 0.013 0.000 1.114 21 I CA 0.072 61.395 61.300 0.038 0.000 1.418 21 I CB 0.519 38.556 38.000 0.061 0.000 1.394 21 I HN -0.005 nan 8.210 nan 0.000 0.552 22 T N 3.851 118.409 114.554 0.006 0.000 2.882 22 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 22 T C 1.464 176.149 174.700 -0.025 0.000 1.014 22 T CA -0.746 61.354 62.100 -0.001 0.000 1.049 22 T CB 1.113 69.983 68.868 0.003 0.000 1.001 22 T HN 0.718 nan 8.240 nan 0.000 0.525 23 R N 1.230 121.725 120.500 -0.009 0.000 2.117 23 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 23 R C 1.592 177.883 176.300 -0.016 0.000 1.143 23 R CA 1.789 57.885 56.100 -0.007 0.000 0.968 23 R CB -0.695 29.620 30.300 0.025 0.000 0.863 23 R HN 0.688 nan 8.270 nan 0.000 0.444 24 E N 1.256 121.449 120.200 -0.011 0.000 2.077 24 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 24 E C 2.215 178.791 176.600 -0.039 0.000 0.989 24 E CA 1.580 57.969 56.400 -0.017 0.000 0.800 24 E CB -0.119 29.572 29.700 -0.014 0.000 0.746 24 E HN 0.474 nan 8.360 nan 0.000 0.452 25 Q N -0.039 119.740 119.800 -0.035 0.000 2.084 25 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 25 Q C 2.261 178.275 176.000 0.024 0.000 0.978 25 Q CA 1.199 56.986 55.803 -0.027 0.000 0.844 25 Q CB -0.162 28.614 28.738 0.063 0.000 0.898 25 Q HN 0.339 nan 8.270 nan 0.000 0.426 26 I N 0.876 121.405 120.570 -0.069 0.000 2.252 26 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 26 I C 1.602 177.684 176.117 -0.060 0.000 1.102 26 I CA 0.956 62.131 61.300 -0.209 0.000 1.385 26 I CB -0.204 37.469 38.000 -0.545 0.000 1.064 26 I HN 0.141 nan 8.210 nan 0.000 0.414 27 D N 0.745 121.125 120.400 -0.032 0.000 2.144 27 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 27 D C 1.921 178.220 176.300 -0.001 0.000 0.984 27 D CA 1.064 55.069 54.000 0.008 0.000 0.834 27 D CB -0.378 40.439 40.800 0.028 0.000 0.955 27 D HN 0.291 nan 8.370 nan 0.000 0.465 28 N N -0.035 118.638 118.700 -0.044 0.000 2.106 28 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 28 N C 1.921 177.383 175.510 -0.079 0.000 1.029 28 N CA 0.677 53.666 53.050 -0.101 0.000 0.848 28 N CB -0.575 37.784 38.487 -0.213 0.000 1.007 28 N HN 0.376 nan 8.380 nan 0.000 0.423 29 Y N 1.262 121.595 120.300 0.055 0.000 2.274 29 Y HA -0.013 4.537 4.550 0.000 0.000 0.290 29 Y C 2.308 178.248 175.900 0.067 0.000 1.145 29 Y CA 0.525 58.704 58.100 0.130 0.000 1.203 29 Y CB -0.127 38.500 38.460 0.280 0.000 0.984 29 Y HN 0.020 nan 8.280 nan 0.000 0.533 30 I N -0.120 120.544 120.570 0.157 0.000 2.252 30 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 30 I C 1.726 177.842 176.117 -0.003 0.000 1.102 30 I CA 0.947 62.260 61.300 0.023 0.000 1.385 30 I CB -0.378 37.499 38.000 -0.206 0.000 1.064 30 I HN 0.292 nan 8.210 nan 0.000 0.414 31 N N 1.007 119.715 118.700 0.014 0.000 2.120 31 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 31 N C 1.412 176.900 175.510 -0.038 0.000 1.024 31 N CA 1.412 54.467 53.050 0.008 0.000 0.852 31 N CB -0.475 38.020 38.487 0.013 0.000 1.003 31 N HN 0.322 nan 8.380 nan 0.000 0.424 32 D N -0.200 120.192 120.400 -0.014 0.000 2.144 32 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 32 D C 1.747 177.848 176.300 -0.331 0.000 0.978 32 D CA 0.591 54.560 54.000 -0.051 0.000 0.833 32 D CB -0.337 40.571 40.800 0.181 0.000 0.961 32 D HN 0.433 nan 8.370 nan 0.000 0.470 33 Y N 1.234 121.181 120.300 -0.589 0.000 2.133 33 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 33 Y C 2.369 177.720 175.900 -0.915 0.000 1.134 33 Y CA 1.211 58.706 58.100 -1.010 0.000 1.133 33 Y CB 0.099 38.098 38.460 -0.768 0.000 0.987 33 Y HN -0.063 nan 8.280 nan 0.000 0.502 34 T N 0.478 114.715 114.554 -0.529 0.000 2.699 34 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 34 T C 1.414 175.909 174.700 -0.342 0.000 1.036 34 T CA 1.781 63.598 62.100 -0.471 0.000 1.147 34 T CB -0.609 68.260 68.868 0.002 0.000 0.862 34 T HN 0.350 nan 8.240 nan 0.000 0.446 35 N N 0.733 119.286 118.700 -0.246 0.000 2.443 35 N HA 0.000 4.740 4.740 -0.000 0.000 0.184 35 N C 1.583 176.974 175.510 -0.198 0.000 1.037 35 N CA 0.588 53.535 53.050 -0.172 0.000 0.896 35 N CB -0.477 37.936 38.487 -0.123 0.000 0.959 35 N HN 0.391 nan 8.380 nan 0.000 0.442 36 L N -0.200 120.843 121.223 -0.300 0.000 2.191 36 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 36 L C 2.242 179.028 176.870 -0.139 0.000 1.103 36 L CA 0.543 55.255 54.840 -0.213 0.000 0.769 36 L CB -0.423 41.506 42.059 -0.217 0.000 0.908 36 L HN 0.343 nan 8.230 nan 0.000 0.438 37 L N 0.165 121.262 121.223 -0.211 0.000 2.043 37 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 37 L C 2.165 178.990 176.870 -0.076 0.000 1.075 37 L CA 2.041 56.799 54.840 -0.137 0.000 0.752 37 L CB -0.233 41.758 42.059 -0.114 0.000 0.891 37 L HN 0.353 nan 8.230 nan 0.000 0.432 38 D N -0.489 119.869 120.400 -0.071 0.000 2.144 38 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 38 D C 2.206 178.488 176.300 -0.029 0.000 0.978 38 D CA 1.034 55.008 54.000 -0.043 0.000 0.833 38 D CB 0.028 40.804 40.800 -0.040 0.000 0.961 38 D HN 0.302 nan 8.370 nan 0.000 0.470 39 L N -0.036 121.166 121.223 -0.035 0.000 2.418 39 L HA 0.116 4.456 4.340 -0.000 0.000 0.218 39 L C 0.366 177.242 176.870 0.011 0.000 1.125 39 L CA 0.250 55.080 54.840 -0.017 0.000 0.835 39 L CB 0.173 42.213 42.059 -0.032 0.000 0.953 39 L HN 0.088 nan 8.230 nan 0.000 0.454 40 I N 0.750 121.340 120.570 0.033 0.000 2.464 40 I HA 0.193 4.363 4.170 -0.000 0.000 0.277 40 I C -1.625 174.539 176.117 0.078 0.000 1.040 40 I CA -1.523 59.833 61.300 0.094 0.000 1.153 40 I CB 1.205 39.338 38.000 0.222 0.000 1.274 40 I HN -0.192 nan 8.210 nan 0.000 0.469 41 P HA -0.152 nan 4.420 nan 0.000 0.218 41 P C 1.601 178.937 177.300 0.059 0.000 1.148 41 P CA 1.240 64.366 63.100 0.044 0.000 0.822 41 P CB 0.197 31.919 31.700 0.038 0.000 0.784 42 S N -2.049 113.724 115.700 0.121 0.000 2.481 42 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 42 S C 1.012 175.693 174.600 0.135 0.000 0.996 42 S CA 0.021 58.328 58.200 0.177 0.000 0.942 42 S CB -0.986 62.372 63.200 0.263 0.000 0.768 42 S HN 0.083 nan 8.310 nan 0.000 0.520 43 M N 1.803 121.398 119.600 -0.008 0.000 2.200 43 M HA 0.213 4.693 4.480 -0.000 0.000 0.355 43 M C 0.464 176.580 176.300 -0.306 0.000 1.283 43 M CA -0.225 54.804 55.300 -0.451 0.000 1.124 43 M CB 0.709 33.062 32.600 -0.412 0.000 1.625 43 M HN -0.049 nan 8.290 nan 0.000 0.463 44 K N 1.899 122.071 120.400 -0.380 0.000 2.276 44 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 44 K C 0.319 176.821 176.600 -0.164 0.000 1.052 44 K CA 0.567 56.733 56.287 -0.201 0.000 0.984 44 K CB 0.300 32.705 32.500 -0.158 0.000 0.836 44 K HN 0.799 nan 8.250 nan 0.000 0.490 45 S N -0.874 114.701 115.700 -0.209 0.000 2.596 45 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 45 S C -1.391 173.183 174.600 -0.042 0.000 1.155 45 S CA -0.963 57.174 58.200 -0.106 0.000 0.827 45 S CB 1.662 64.806 63.200 -0.094 0.000 1.130 45 S HN 0.081 nan 8.310 nan 0.000 0.467 46 F N 1.361 121.224 119.950 -0.145 0.000 2.588 46 F HA 0.649 5.176 4.527 -0.000 0.000 0.318 46 F C -1.493 174.295 175.800 -0.020 0.000 1.155 46 F CA -0.312 57.621 58.000 -0.113 0.000 0.967 46 F CB 1.495 40.416 39.000 -0.131 0.000 1.236 46 F HN 0.796 nan 8.300 nan 0.000 0.455 47 N N 5.664 123.946 118.700 -0.696 0.000 2.329 47 N HA 0.436 5.176 4.740 -0.000 0.000 0.282 47 N C -1.957 173.199 175.510 -0.589 0.000 1.198 47 N CA -0.421 52.311 53.050 -0.531 0.000 0.790 47 N CB 2.907 41.212 38.487 -0.303 0.000 1.579 47 N HN 0.765 nan 8.380 nan 0.000 0.475 48 W N -0.097 120.897 121.300 -0.510 0.000 3.074 48 W HA 0.757 5.417 4.660 -0.000 0.000 0.332 48 W C -1.264 175.094 176.519 -0.269 0.000 1.253 48 W CA -0.884 56.208 57.345 -0.421 0.000 1.180 48 W CB 0.901 30.161 29.460 -0.333 0.000 1.445 48 W HN 0.614 nan 8.180 nan 0.000 0.573 49 G N 0.627 109.270 108.800 -0.262 0.000 2.606 49 G HA2 0.624 4.584 3.960 -0.000 0.000 0.300 49 G HA3 0.624 4.584 3.960 -0.000 0.000 0.300 49 G C -1.437 173.374 174.900 -0.148 0.000 1.360 49 G CA -0.364 44.478 45.100 -0.429 0.000 0.783 49 G HN 0.801 nan 8.290 nan 0.000 0.484 50 T N -1.922 112.517 114.554 -0.192 0.000 2.908 50 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 50 T C -0.574 174.050 174.700 -0.126 0.000 1.034 50 T CA -0.528 61.453 62.100 -0.198 0.000 1.010 50 T CB 1.979 70.712 68.868 -0.224 0.000 1.068 50 T HN 0.611 nan 8.240 nan 0.000 0.481 51 D N 1.078 121.427 120.400 -0.084 0.000 2.662 51 D HA -0.076 4.564 4.640 -0.000 0.000 0.237 51 D C 0.918 177.195 176.300 -0.040 0.000 1.154 51 D CA 0.096 54.074 54.000 -0.037 0.000 0.861 51 D CB 0.067 40.868 40.800 0.002 0.000 1.146 51 D HN 0.577 nan 8.370 nan 0.000 0.518 52 L N 3.537 124.736 121.223 -0.041 0.000 2.465 52 L HA 0.084 4.424 4.340 -0.000 0.000 0.224 52 L C 1.981 178.838 176.870 -0.022 0.000 1.145 52 L CA 0.571 55.387 54.840 -0.039 0.000 0.834 52 L CB -0.494 41.538 42.059 -0.045 0.000 0.944 52 L HN 0.823 nan 8.230 nan 0.000 0.451 53 G N -0.292 108.501 108.800 -0.012 0.000 2.160 53 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 53 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 53 G C 0.628 175.525 174.900 -0.005 0.000 1.022 53 G CA 0.494 45.592 45.100 -0.004 0.000 0.741 53 G HN 0.354 nan 8.290 nan 0.000 0.508 54 M N -0.478 119.117 119.600 -0.008 0.000 2.382 54 M HA 0.243 4.723 4.480 -0.000 0.000 0.247 54 M C 0.772 177.069 176.300 -0.004 0.000 1.104 54 M CA 0.414 55.709 55.300 -0.008 0.000 1.030 54 M CB 0.318 32.910 32.600 -0.014 0.000 1.424 54 M HN 0.165 nan 8.290 nan 0.000 0.486 55 E N 0.433 120.633 120.200 -0.001 0.000 2.243 55 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 55 E C -0.540 176.064 176.600 0.006 0.000 0.985 55 E CA -0.327 56.074 56.400 0.002 0.000 0.858 55 E CB 1.440 31.143 29.700 0.005 0.000 1.210 55 E HN -0.099 nan 8.360 nan 0.000 0.411 56 S N 0.150 115.854 115.700 0.007 0.000 2.558 56 S HA 0.034 4.504 4.470 -0.000 0.000 0.293 56 S C 1.195 175.802 174.600 0.012 0.000 1.292 56 S CA 0.380 58.585 58.200 0.008 0.000 1.063 56 S CB 0.479 63.684 63.200 0.008 0.000 0.831 56 S HN 0.563 nan 8.310 nan 0.000 0.499 57 A N 4.123 126.951 122.820 0.012 0.000 2.024 57 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 57 A C 2.091 179.686 177.584 0.020 0.000 1.164 57 A CA 1.646 53.693 52.037 0.015 0.000 0.643 57 A CB -0.500 18.508 19.000 0.013 0.000 0.806 57 A HN 0.966 nan 8.150 nan 0.000 0.451 58 E N 0.500 120.712 120.200 0.019 0.000 2.285 58 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 58 E C 1.745 178.365 176.600 0.033 0.000 0.997 58 E CA 0.662 57.075 56.400 0.022 0.000 0.845 58 E CB -0.555 29.155 29.700 0.018 0.000 0.782 58 E HN 0.620 nan 8.360 nan 0.000 0.491 59 L N 2.248 123.490 121.223 0.032 0.000 2.201 59 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 59 L C 2.315 179.219 176.870 0.057 0.000 1.105 59 L CA 1.424 56.286 54.840 0.036 0.000 0.775 59 L CB -0.725 41.348 42.059 0.024 0.000 0.913 59 L HN 0.242 nan 8.230 nan 0.000 0.440 60 N N 0.251 118.992 118.700 0.069 0.000 2.550 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 60 N C 0.193 175.820 175.510 0.195 0.000 1.110 60 N CA 0.252 53.373 53.050 0.117 0.000 0.912 60 N CB -0.102 38.448 38.487 0.104 0.000 0.968 60 N HN 0.122 nan 8.380 nan 0.000 0.448 61 R N -0.326 120.251 120.500 0.128 0.000 3.516 61 R HA -0.169 4.171 4.340 -0.000 0.000 0.271 61 R C 1.166 177.467 176.300 0.003 0.000 1.098 61 R CA 0.911 57.079 56.100 0.113 0.000 0.732 61 R CB -2.728 27.696 30.300 0.208 0.000 1.152 61 R HN 0.659 nan 8.270 nan 0.000 0.455 62 G N -1.930 106.860 108.800 -0.017 0.000 2.205 62 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.261 62 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.261 62 G C 0.097 174.911 174.900 -0.143 0.000 0.980 62 G CA 0.542 45.575 45.100 -0.111 0.000 0.632 62 G HN 0.435 nan 8.290 nan 0.000 0.533 63 Y N 1.379 121.707 120.300 0.046 0.000 2.377 63 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 63 Y C 2.081 178.035 175.900 0.090 0.000 1.108 63 Y CA 0.828 58.968 58.100 0.067 0.000 1.308 63 Y CB 1.284 39.779 38.460 0.060 0.000 1.216 63 Y HN 0.207 nan 8.280 nan 0.000 0.518 64 T N -2.043 112.684 114.554 0.288 0.000 3.000 64 T HA 0.165 4.515 4.350 -0.000 0.000 0.248 64 T C 0.185 174.954 174.700 0.115 0.000 1.034 64 T CA 0.207 62.443 62.100 0.227 0.000 1.060 64 T CB 0.083 69.157 68.868 0.343 0.000 0.983 64 T HN 0.538 nan 8.240 nan 0.000 0.482 65 H N 0.672 119.870 119.070 0.213 0.000 2.572 65 H HA 0.733 5.289 4.556 -0.000 0.000 0.359 65 H C -1.127 174.197 175.328 -0.006 0.000 1.134 65 H CA -0.880 55.236 56.048 0.114 0.000 1.187 65 H CB 2.182 32.093 29.762 0.247 0.000 1.597 65 H HN 0.398 nan 8.280 nan 0.000 0.524 66 A N 3.284 126.034 122.820 -0.118 0.000 2.343 66 A HA 0.611 4.931 4.320 -0.000 0.000 0.308 66 A C -1.482 175.936 177.584 -0.276 0.000 1.092 66 A CA -0.594 51.391 52.037 -0.087 0.000 0.751 66 A CB 0.551 19.525 19.000 -0.043 0.000 1.203 66 A HN 0.486 nan 8.150 nan 0.000 0.452 67 F N 1.038 121.126 119.950 0.229 0.000 2.477 67 F HA 0.433 4.960 4.527 -0.000 0.000 0.335 67 F C 0.423 176.239 175.800 0.026 0.000 1.130 67 F CA -0.162 57.923 58.000 0.142 0.000 0.948 67 F CB 2.191 41.418 39.000 0.377 0.000 1.154 67 F HN 0.559 nan 8.300 nan 0.000 0.439 68 E N 2.221 122.399 120.200 -0.036 0.000 2.129 68 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 68 E C -1.030 175.548 176.600 -0.036 0.000 0.900 68 E CA -0.594 55.783 56.400 -0.037 0.000 0.755 68 E CB 1.755 31.392 29.700 -0.106 0.000 1.117 68 E HN 0.431 nan 8.360 nan 0.000 0.410 69 S N 1.965 117.732 115.700 0.112 0.000 2.449 69 S HA 0.375 4.845 4.470 -0.000 0.000 0.310 69 S C -0.233 174.263 174.600 -0.173 0.000 1.096 69 S CA -0.677 57.534 58.200 0.018 0.000 1.095 69 S CB 1.629 64.872 63.200 0.071 0.000 1.007 69 S HN 0.316 nan 8.310 nan 0.000 0.474 70 T N 3.803 118.117 114.554 -0.400 0.000 2.824 70 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 70 T C -0.753 173.498 174.700 -0.749 0.000 0.995 70 T CA -0.211 61.666 62.100 -0.372 0.000 1.009 70 T CB 0.244 68.982 68.868 -0.216 0.000 0.955 70 T HN 0.369 nan 8.240 nan 0.000 0.452 71 F N 0.181 120.061 119.950 -0.117 0.000 2.631 71 F HA 0.447 4.974 4.527 0.000 0.000 0.328 71 F C 1.446 177.214 175.800 -0.055 0.000 1.067 71 F CA -1.093 56.850 58.000 -0.095 0.000 0.969 71 F CB 1.466 40.392 39.000 -0.122 0.000 1.332 71 F HN 0.533 nan 8.300 nan 0.000 0.490 72 E N -0.081 120.222 120.200 0.172 0.000 2.474 72 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 72 E C -0.432 176.254 176.600 0.142 0.000 1.041 72 E CA 0.282 56.753 56.400 0.117 0.000 0.874 72 E CB 0.495 30.245 29.700 0.084 0.000 0.914 72 E HN 0.550 nan 8.360 nan 0.000 0.498 73 S N -1.620 114.161 115.700 0.136 0.000 2.627 73 S HA 0.248 4.718 4.470 -0.000 0.000 0.268 73 S C 0.101 174.699 174.600 -0.004 0.000 1.130 73 S CA -0.951 57.320 58.200 0.118 0.000 0.819 73 S CB 1.360 64.623 63.200 0.106 0.000 1.100 73 S HN -0.109 nan 8.310 nan 0.000 0.465 74 K N 1.111 121.492 120.400 -0.031 0.000 2.057 74 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 74 K C 2.419 178.960 176.600 -0.099 0.000 1.049 74 K CA 1.846 58.062 56.287 -0.119 0.000 0.931 74 K CB -0.457 32.005 32.500 -0.064 0.000 0.714 74 K HN 0.751 nan 8.250 nan 0.000 0.440 75 S N 0.527 116.208 115.700 -0.032 0.000 2.382 75 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 75 S C 2.273 176.843 174.600 -0.051 0.000 1.027 75 S CA 1.190 59.371 58.200 -0.031 0.000 0.991 75 S CB -0.904 62.299 63.200 0.006 0.000 0.823 75 S HN 0.390 nan 8.310 nan 0.000 0.469 76 G N 1.901 110.684 108.800 -0.027 0.000 2.418 76 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 76 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 76 G C 1.385 176.135 174.900 -0.251 0.000 1.158 76 G CA 1.022 46.128 45.100 0.010 0.000 0.771 76 G HN 0.491 nan 8.290 nan 0.000 0.545 77 L N 0.286 121.167 121.223 -0.570 0.000 2.056 77 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 77 L C 2.706 179.294 176.870 -0.471 0.000 1.078 77 L CA 2.320 56.530 54.840 -1.050 0.000 0.749 77 L CB -0.703 40.879 42.059 -0.796 0.000 0.901 77 L HN 0.273 nan 8.230 nan 0.000 0.433 78 Q N 0.141 119.785 119.800 -0.259 0.000 2.084 78 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 78 Q C 2.243 178.180 176.000 -0.106 0.000 0.978 78 Q CA 2.176 57.891 55.803 -0.147 0.000 0.844 78 Q CB -0.306 28.376 28.738 -0.093 0.000 0.898 78 Q HN 0.681 nan 8.270 nan 0.000 0.426 79 E N -1.398 118.754 120.200 -0.080 0.000 2.058 79 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 79 E C 1.815 178.413 176.600 -0.003 0.000 0.997 79 E CA 1.337 57.722 56.400 -0.026 0.000 0.801 79 E CB -0.365 29.343 29.700 0.013 0.000 0.746 79 E HN 0.561 nan 8.360 nan 0.000 0.450 80 Y N 1.033 121.241 120.300 -0.153 0.000 2.097 80 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 80 Y C 1.933 177.755 175.900 -0.129 0.000 1.152 80 Y CA 1.880 59.911 58.100 -0.115 0.000 1.136 80 Y CB -0.338 38.020 38.460 -0.170 0.000 0.975 80 Y HN 0.032 nan 8.280 nan 0.000 0.498 81 L N -0.030 121.079 121.223 -0.189 0.000 2.131 81 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 81 L C 1.423 178.182 176.870 -0.185 0.000 1.092 81 L CA 1.479 56.179 54.840 -0.234 0.000 0.759 81 L CB -0.462 41.523 42.059 -0.124 0.000 0.903 81 L HN 0.242 nan 8.230 nan 0.000 0.435 82 D N -0.650 119.672 120.400 -0.131 0.000 2.340 82 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 82 D C 1.078 177.324 176.300 -0.089 0.000 1.039 82 D CA 0.230 54.175 54.000 -0.092 0.000 0.866 82 D CB 0.113 40.876 40.800 -0.061 0.000 0.913 82 D HN 0.250 nan 8.370 nan 0.000 0.523 83 S N -0.203 115.425 115.700 -0.119 0.000 2.576 83 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 83 S C 1.465 176.016 174.600 -0.081 0.000 1.339 83 S CA -0.207 57.941 58.200 -0.087 0.000 1.039 83 S CB 2.045 65.195 63.200 -0.084 0.000 0.902 83 S HN 0.070 nan 8.310 nan 0.000 0.516 84 A N 2.958 125.749 122.820 -0.048 0.000 1.933 84 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 84 A C 2.396 179.963 177.584 -0.030 0.000 1.175 84 A CA 1.617 53.633 52.037 -0.035 0.000 0.628 84 A CB -1.599 17.389 19.000 -0.021 0.000 0.814 84 A HN 1.368 nan 8.150 nan 0.000 0.444 85 A N -0.386 122.414 122.820 -0.032 0.000 1.883 85 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 85 A C 2.141 179.712 177.584 -0.021 0.000 1.186 85 A CA 1.798 53.822 52.037 -0.022 0.000 0.624 85 A CB -0.665 18.318 19.000 -0.028 0.000 0.822 85 A HN 0.659 nan 8.150 nan 0.000 0.444 86 L N -0.253 120.911 121.223 -0.098 0.000 2.017 86 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 86 L C 2.733 179.594 176.870 -0.016 0.000 1.073 86 L CA 2.221 56.990 54.840 -0.118 0.000 0.745 86 L CB -0.879 40.939 42.059 -0.402 0.000 0.894 86 L HN 0.366 nan 8.230 nan 0.000 0.432 87 A N -0.421 122.368 122.820 -0.052 0.000 1.883 87 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 87 A C 2.460 180.040 177.584 -0.006 0.000 1.186 87 A CA 2.277 54.293 52.037 -0.034 0.000 0.624 87 A CB -1.333 17.642 19.000 -0.041 0.000 0.822 87 A HN 0.590 nan 8.150 nan 0.000 0.444 88 A N -1.342 121.488 122.820 0.017 0.000 1.902 88 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 88 A C 2.108 179.729 177.584 0.062 0.000 1.181 88 A CA 1.616 53.672 52.037 0.030 0.000 0.623 88 A CB -0.743 18.278 19.000 0.035 0.000 0.818 88 A HN 0.791 nan 8.150 nan 0.000 0.443 89 F N 0.992 120.911 119.950 -0.053 0.000 2.134 89 F HA -0.062 4.465 4.527 0.000 0.000 0.299 89 F C 2.439 178.224 175.800 -0.026 0.000 1.097 89 F CA 1.453 59.421 58.000 -0.053 0.000 1.264 89 F CB -0.265 38.659 39.000 -0.127 0.000 1.001 89 F HN 0.240 nan 8.300 nan 0.000 0.479 90 A N 0.203 122.910 122.820 -0.189 0.000 1.972 90 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 90 A C 2.047 179.507 177.584 -0.207 0.000 1.169 90 A CA 1.760 53.653 52.037 -0.240 0.000 0.635 90 A CB -0.896 18.058 19.000 -0.078 0.000 0.810 90 A HN 0.601 nan 8.150 nan 0.000 0.446 91 E N -0.848 119.274 120.200 -0.131 0.000 2.097 91 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 91 E C 2.036 178.569 176.600 -0.112 0.000 1.000 91 E CA 1.126 57.468 56.400 -0.096 0.000 0.804 91 E CB -0.297 29.373 29.700 -0.050 0.000 0.740 91 E HN 0.638 nan 8.360 nan 0.000 0.454 92 G N -0.288 108.440 108.800 -0.119 0.000 2.492 92 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 92 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 92 G C 1.266 176.018 174.900 -0.246 0.000 1.147 92 G CA -0.157 44.914 45.100 -0.049 0.000 0.809 92 G HN 0.213 nan 8.290 nan 0.000 0.533 93 F N 0.837 120.375 119.950 -0.686 0.000 2.219 93 F HA 0.236 4.763 4.527 0.000 0.000 0.294 93 F C 2.376 177.806 175.800 -0.618 0.000 1.086 93 F CA 0.549 57.951 58.000 -0.997 0.000 1.330 93 F CB 0.105 38.269 39.000 -1.394 0.000 1.047 93 F HN -0.035 nan 8.300 nan 0.000 0.495 94 L N 0.669 121.597 121.223 -0.491 0.000 2.083 94 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 94 L C -0.740 175.901 176.870 -0.382 0.000 1.083 94 L CA 1.119 55.697 54.840 -0.436 0.000 0.752 94 L CB -2.029 39.889 42.059 -0.234 0.000 0.899 94 L HN 0.123 nan 8.230 nan 0.000 0.433 95 P HA -0.124 nan 4.420 nan 0.000 0.228 95 P C 1.381 178.544 177.300 -0.228 0.000 1.151 95 P CA 1.233 64.204 63.100 -0.215 0.000 0.770 95 P CB -0.190 31.420 31.700 -0.149 0.000 0.786 96 T N -4.246 110.103 114.554 -0.343 0.000 3.100 96 T HA 0.116 4.466 4.350 -0.000 0.000 0.253 96 T C 0.564 175.129 174.700 -0.224 0.000 1.118 96 T CA 0.127 62.084 62.100 -0.237 0.000 1.058 96 T CB -0.582 68.140 68.868 -0.244 0.000 0.953 96 T HN -0.031 nan 8.240 nan 0.000 0.515 97 L N 2.462 123.458 121.223 -0.378 0.000 2.289 97 L HA 0.432 4.772 4.340 -0.000 0.000 0.285 97 L C 1.501 178.227 176.870 -0.240 0.000 1.049 97 L CA -0.666 53.929 54.840 -0.409 0.000 0.804 97 L CB 1.628 43.382 42.059 -0.508 0.000 1.195 97 L HN 0.214 nan 8.230 nan 0.000 0.428 98 S N 1.435 117.017 115.700 -0.196 0.000 2.458 98 S HA 0.082 4.552 4.470 -0.000 0.000 0.223 98 S C 0.530 175.036 174.600 -0.156 0.000 1.019 98 S CA -0.072 58.043 58.200 -0.142 0.000 0.937 98 S CB 0.171 63.309 63.200 -0.103 0.000 0.788 98 S HN 0.724 nan 8.310 nan 0.000 0.511 99 Q N 0.258 119.943 119.800 -0.191 0.000 2.372 99 Q HA 0.642 4.982 4.340 -0.000 0.000 0.273 99 Q C -1.189 174.816 176.000 0.009 0.000 1.078 99 Q CA -0.666 55.044 55.803 -0.156 0.000 0.806 99 Q CB 2.544 30.994 28.738 -0.479 0.000 1.332 99 Q HN 0.325 nan 8.270 nan 0.000 0.435 100 R N 2.208 122.796 120.500 0.146 0.000 2.510 100 R HA 0.578 4.918 4.340 -0.000 0.000 0.287 100 R C -2.186 174.232 176.300 0.197 0.000 1.084 100 R CA -0.411 55.787 56.100 0.164 0.000 0.934 100 R CB 1.176 31.488 30.300 0.020 0.000 1.201 100 R HN 0.737 nan 8.270 nan 0.000 0.431 101 L N 5.111 126.409 121.223 0.125 0.000 2.385 101 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 101 L C -1.597 175.260 176.870 -0.021 0.000 0.990 101 L CA -0.856 53.972 54.840 -0.019 0.000 0.821 101 L CB 2.187 44.075 42.059 -0.284 0.000 1.279 101 L HN 0.456 nan 8.230 nan 0.000 0.412 102 V N 6.099 126.017 119.914 0.008 0.000 2.588 102 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 102 V C -0.552 175.562 176.094 0.032 0.000 1.042 102 V CA -0.511 61.794 62.300 0.009 0.000 0.877 102 V CB 1.913 33.773 31.823 0.063 0.000 0.996 102 V HN 0.668 nan 8.190 nan 0.000 0.425 103 I N 3.037 123.639 120.570 0.054 0.000 2.571 103 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 103 I C -1.581 174.686 176.117 0.250 0.000 1.115 103 I CA -0.287 61.096 61.300 0.138 0.000 1.045 103 I CB 2.100 40.162 38.000 0.102 0.000 1.238 103 I HN 0.592 nan 8.210 nan 0.000 0.424 104 D N 7.702 128.237 120.400 0.225 0.000 2.185 104 D HA 0.560 5.200 4.640 -0.000 0.000 0.247 104 D C -1.457 174.961 176.300 0.197 0.000 1.027 104 D CA 0.301 54.379 54.000 0.130 0.000 0.861 104 D CB 1.782 42.617 40.800 0.057 0.000 1.202 104 D HN 0.468 nan 8.370 nan 0.000 0.453 105 Y N -1.821 118.421 120.300 -0.096 0.000 2.592 105 Y HA 0.495 5.045 4.550 0.000 0.000 0.334 105 Y C -1.025 174.739 175.900 -0.227 0.000 1.136 105 Y CA -1.544 56.472 58.100 -0.140 0.000 1.042 105 Y CB 0.535 38.965 38.460 -0.050 0.000 1.325 105 Y HN 0.106 nan 8.280 nan 0.000 0.457 106 F N 2.032 121.891 119.950 -0.152 0.000 2.459 106 F HA 0.307 4.834 4.527 -0.000 0.000 0.346 106 F C 0.463 176.073 175.800 -0.316 0.000 1.128 106 F CA -0.384 57.384 58.000 -0.386 0.000 1.268 106 F CB 0.707 39.222 39.000 -0.807 0.000 1.161 106 F HN 0.357 nan 8.300 nan 0.000 0.583 107 L N 4.816 126.044 121.223 0.009 0.000 2.389 107 L HA 0.174 4.514 4.340 -0.000 0.000 0.265 107 L C -0.541 176.387 176.870 0.095 0.000 1.167 107 L CA -0.426 54.458 54.840 0.073 0.000 1.045 107 L CB -0.814 41.282 42.059 0.061 0.000 1.351 107 L HN 0.525 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.403 120.300 0.172 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 0.097 0.000 1.940 108 Y CB 0.000 38.514 38.460 0.089 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758