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 3fuy_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVNTSFLSPS LVTIRDFDNG QFAVLRIGRT GFPADKGDID LCLDKXKGVR DATA SEQUENCE DAQQSIGDDT EFGFKGPHIR IRCVDIDDKH TYNAXVYVDL IVGTGASEVE DATA SEQUENCE RETAEELAKE KLRAALQVDI ADEHSCVTQF EXKLREELLS SDSFHPDKDE DATA SEQUENCE YYKDFL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.750 174.600 0.250 0.000 1.055 3 S CA 0.000 58.320 58.200 0.200 0.000 1.107 3 S CB 0.000 63.270 63.200 0.116 0.000 0.593 4 V N 3.590 123.594 119.914 0.149 0.000 2.540 4 V HA 0.630 4.751 4.120 0.001 0.000 0.302 4 V C -0.878 175.248 176.094 0.055 0.000 1.035 4 V CA -0.658 61.669 62.300 0.044 0.000 0.873 4 V CB 1.705 33.524 31.823 -0.007 0.000 0.992 4 V HN 0.538 nan 8.190 nan 0.000 0.428 5 N N 2.585 121.269 118.700 -0.026 0.000 2.446 5 N HA 0.393 5.133 4.740 0.001 0.000 0.265 5 N C -0.889 174.572 175.510 -0.082 0.000 0.975 5 N CA -0.166 52.890 53.050 0.009 0.000 0.928 5 N CB 1.928 40.469 38.487 0.091 0.000 1.160 5 N HN 0.672 nan 8.380 nan 0.000 0.495 6 T N 1.705 116.232 114.554 -0.046 0.000 2.823 6 T HA 0.498 4.849 4.350 0.001 0.000 0.279 6 T C -0.675 174.006 174.700 -0.033 0.000 0.998 6 T CA -0.402 61.642 62.100 -0.093 0.000 0.994 6 T CB 1.124 69.948 68.868 -0.072 0.000 0.960 6 T HN 0.360 nan 8.240 nan 0.000 0.448 7 S N 1.643 117.292 115.700 -0.084 0.000 2.547 7 S HA 0.568 5.039 4.470 0.001 0.000 0.281 7 S C -1.143 173.428 174.600 -0.049 0.000 1.118 7 S CA -0.755 57.453 58.200 0.013 0.000 0.947 7 S CB 0.915 64.128 63.200 0.021 0.000 1.053 7 S HN 0.574 nan 8.310 nan 0.000 0.482 8 F N 2.541 122.489 119.950 -0.004 0.000 2.404 8 F HA 0.340 4.868 4.527 0.001 0.000 0.358 8 F C 1.324 177.131 175.800 0.010 0.000 1.120 8 F CA -0.463 57.539 58.000 0.002 0.000 1.144 8 F CB 0.536 39.540 39.000 0.006 0.000 1.133 8 F HN 0.511 nan 8.300 nan 0.000 0.495 9 L N 1.771 123.063 121.223 0.114 0.000 2.209 9 L HA 0.029 4.369 4.340 0.001 0.000 0.207 9 L C 0.967 177.906 176.870 0.115 0.000 1.094 9 L CA 0.542 55.438 54.840 0.093 0.000 0.790 9 L CB -0.332 41.758 42.059 0.053 0.000 0.932 9 L HN 0.666 nan 8.230 nan 0.000 0.447 10 S N -2.975 112.817 115.700 0.153 0.000 2.752 10 S HA 0.407 4.878 4.470 0.001 0.000 0.284 10 S C -2.419 172.341 174.600 0.267 0.000 1.189 10 S CA -0.984 57.311 58.200 0.159 0.000 0.835 10 S CB 1.224 64.487 63.200 0.105 0.000 1.192 10 S HN -0.308 nan 8.310 nan 0.000 0.506 11 P HA 0.007 nan 4.420 nan 0.000 0.218 11 P C 1.053 178.549 177.300 0.327 0.000 1.149 11 P CA 1.624 64.882 63.100 0.264 0.000 0.817 11 P CB -0.055 31.728 31.700 0.138 0.000 0.785 12 S N -2.619 113.201 115.700 0.200 0.000 2.593 12 S HA 0.291 4.762 4.470 0.001 0.000 0.236 12 S C 0.135 174.772 174.600 0.062 0.000 0.991 12 S CA -0.371 57.911 58.200 0.137 0.000 0.963 12 S CB -0.433 62.832 63.200 0.109 0.000 0.865 12 S HN -0.041 nan 8.310 nan 0.000 0.488 13 L N 1.780 123.029 121.223 0.044 0.000 2.446 13 L HA 0.690 5.031 4.340 0.001 0.000 0.268 13 L C -1.485 175.307 176.870 -0.129 0.000 0.975 13 L CA -0.511 54.316 54.840 -0.023 0.000 0.848 13 L CB 1.897 43.971 42.059 0.025 0.000 1.225 13 L HN 0.076 nan 8.230 nan 0.000 0.410 14 V N 2.796 122.564 119.914 -0.242 0.000 2.540 14 V HA 0.641 4.762 4.120 0.001 0.000 0.302 14 V C 0.098 176.015 176.094 -0.294 0.000 1.035 14 V CA -0.425 61.632 62.300 -0.406 0.000 0.873 14 V CB 2.246 33.676 31.823 -0.655 0.000 0.992 14 V HN 0.809 nan 8.190 nan 0.000 0.428 15 T N 2.801 117.192 114.554 -0.271 0.000 2.837 15 T HA 0.793 5.144 4.350 0.001 0.000 0.285 15 T C -0.573 173.842 174.700 -0.474 0.000 0.984 15 T CA -0.451 61.431 62.100 -0.363 0.000 1.049 15 T CB 1.106 69.870 68.868 -0.174 0.000 0.947 15 T HN 0.407 nan 8.240 nan 0.000 0.472 16 I N 2.529 122.666 120.570 -0.721 0.000 2.439 16 I HA 0.429 4.600 4.170 0.001 0.000 0.283 16 I C -0.322 175.356 176.117 -0.732 0.000 1.023 16 I CA -0.998 59.963 61.300 -0.565 0.000 1.100 16 I CB 1.895 39.657 38.000 -0.397 0.000 1.238 16 I HN 0.513 nan 8.210 nan 0.000 0.445 17 R N 5.065 125.255 120.500 -0.517 0.000 2.310 17 R HA 0.304 4.645 4.340 0.001 0.000 0.324 17 R C -0.988 175.038 176.300 -0.456 0.000 0.955 17 R CA -0.425 55.401 56.100 -0.457 0.000 0.830 17 R CB 0.688 30.750 30.300 -0.396 0.000 1.154 17 R HN 0.440 nan 8.270 nan 0.000 0.458 18 D N 5.171 125.380 120.400 -0.318 0.000 2.396 18 D HA 0.097 4.738 4.640 0.001 0.000 0.225 18 D C 0.192 176.397 176.300 -0.158 0.000 1.121 18 D CA -0.370 53.514 54.000 -0.193 0.000 0.853 18 D CB 0.293 41.039 40.800 -0.090 0.000 1.043 18 D HN 0.463 nan 8.370 nan 0.000 0.500 19 F N 1.650 121.612 119.950 0.020 0.000 2.113 19 F HA -0.095 4.432 4.527 0.000 0.000 0.297 19 F C 2.070 177.886 175.800 0.027 0.000 1.103 19 F CA 0.702 58.718 58.000 0.027 0.000 1.248 19 F CB -0.079 38.933 39.000 0.019 0.000 0.999 19 F HN 0.313 nan 8.300 nan 0.000 0.475 20 D N -0.287 120.237 120.400 0.205 0.000 2.144 20 D HA -0.131 4.510 4.640 0.001 0.000 0.199 20 D C 1.476 177.826 176.300 0.083 0.000 0.984 20 D CA 1.126 55.200 54.000 0.122 0.000 0.834 20 D CB -0.411 40.443 40.800 0.089 0.000 0.955 20 D HN 0.254 nan 8.370 nan 0.000 0.465 21 N N -0.191 118.548 118.700 0.064 0.000 2.280 21 N HA 0.109 4.850 4.740 0.001 0.000 0.192 21 N C 0.683 176.224 175.510 0.053 0.000 1.109 21 N CA 0.469 53.546 53.050 0.044 0.000 0.855 21 N CB 1.022 39.524 38.487 0.025 0.000 0.974 21 N HN 0.086 nan 8.380 nan 0.000 0.482 22 G N 1.677 110.520 108.800 0.072 0.000 2.372 22 G HA2 -0.280 3.681 3.960 0.001 0.000 0.297 22 G HA3 -0.280 3.681 3.960 0.001 0.000 0.297 22 G C -0.277 174.677 174.900 0.091 0.000 1.005 22 G CA 0.388 45.543 45.100 0.091 0.000 1.173 22 G HN 0.376 nan 8.290 nan 0.000 0.511 23 Q N -1.631 118.202 119.800 0.055 0.000 2.484 23 Q HA 0.809 5.149 4.340 0.001 0.000 0.285 23 Q C -1.139 174.916 176.000 0.091 0.000 1.097 23 Q CA -0.989 54.864 55.803 0.084 0.000 0.802 23 Q CB 2.441 31.202 28.738 0.038 0.000 1.444 23 Q HN 0.423 nan 8.270 nan 0.000 0.429 24 F N 0.373 120.309 119.950 -0.023 0.000 2.581 24 F HA 0.756 5.284 4.527 0.001 0.000 0.311 24 F C -1.709 174.074 175.800 -0.029 0.000 1.113 24 F CA -0.383 57.539 58.000 -0.130 0.000 0.935 24 F CB 1.646 40.466 39.000 -0.299 0.000 1.232 24 F HN 0.612 nan 8.300 nan 0.000 0.445 25 A N 4.232 126.769 122.820 -0.471 0.000 2.515 25 A HA 0.756 5.077 4.320 0.001 0.000 0.298 25 A C -2.018 175.333 177.584 -0.388 0.000 1.059 25 A CA -0.743 51.181 52.037 -0.189 0.000 0.698 25 A CB 1.663 20.580 19.000 -0.138 0.000 1.289 25 A HN 0.557 nan 8.150 nan 0.000 0.404 26 V N 2.227 122.067 119.914 -0.123 0.000 2.407 26 V HA 0.414 4.535 4.120 0.001 0.000 0.278 26 V C -0.384 175.626 176.094 -0.140 0.000 1.037 26 V CA -0.373 61.858 62.300 -0.115 0.000 0.900 26 V CB 1.065 32.922 31.823 0.056 0.000 0.983 26 V HN 0.774 nan 8.190 nan 0.000 0.459 27 L N 7.448 128.572 121.223 -0.165 0.000 2.282 27 L HA 0.699 5.040 4.340 0.001 0.000 0.288 27 L C -0.002 176.812 176.870 -0.092 0.000 1.033 27 L CA -0.055 54.703 54.840 -0.136 0.000 0.807 27 L CB 0.962 42.916 42.059 -0.175 0.000 1.209 27 L HN 0.826 nan 8.230 nan 0.000 0.423 28 R N 5.067 125.541 120.500 -0.045 0.000 2.628 28 R HA 0.596 4.937 4.340 0.001 0.000 0.288 28 R C -1.432 174.870 176.300 0.004 0.000 0.980 28 R CA -0.890 55.204 56.100 -0.009 0.000 0.891 28 R CB 1.310 31.623 30.300 0.023 0.000 1.188 28 R HN 0.485 nan 8.270 nan 0.000 0.450 29 I N 4.166 124.747 120.570 0.019 0.000 2.257 29 I HA 0.192 4.363 4.170 0.001 0.000 0.290 29 I C 1.243 177.355 176.117 -0.009 0.000 1.137 29 I CA -0.199 61.112 61.300 0.018 0.000 1.255 29 I CB -0.056 37.984 38.000 0.067 0.000 1.485 29 I HN 1.097 nan 8.210 nan 0.000 0.534 30 G N 4.730 113.524 108.800 -0.009 0.000 2.414 30 G HA2 -0.204 3.756 3.960 0.001 0.000 0.215 30 G HA3 -0.204 3.756 3.960 0.001 0.000 0.215 30 G C 1.673 176.544 174.900 -0.048 0.000 1.188 30 G CA 0.274 45.370 45.100 -0.007 0.000 0.783 30 G HN 0.477 nan 8.290 nan 0.000 0.537 31 R N 0.143 120.597 120.500 -0.077 0.000 2.073 31 R HA -0.085 4.255 4.340 0.001 0.000 0.234 31 R C 2.809 178.985 176.300 -0.207 0.000 1.134 31 R CA 2.182 58.215 56.100 -0.113 0.000 0.952 31 R CB -0.382 29.852 30.300 -0.110 0.000 0.850 31 R HN 0.505 nan 8.270 nan 0.000 0.433 32 T N -4.233 110.109 114.554 -0.352 0.000 3.044 32 T HA 0.189 4.540 4.350 0.001 0.000 0.255 32 T C 1.398 175.832 174.700 -0.442 0.000 1.073 32 T CA 0.558 62.243 62.100 -0.690 0.000 1.125 32 T CB 0.440 68.342 68.868 -1.610 0.000 0.908 32 T HN 0.427 nan 8.240 nan 0.000 0.480 33 G N 1.393 110.080 108.800 -0.189 0.000 2.155 33 G HA2 -0.213 3.748 3.960 0.001 0.000 0.257 33 G HA3 -0.213 3.748 3.960 0.001 0.000 0.257 33 G C -0.100 174.915 174.900 0.191 0.000 0.983 33 G CA 0.020 45.126 45.100 0.011 0.000 0.676 33 G HN 0.492 nan 8.290 nan 0.000 0.528 34 F N 0.974 120.950 119.950 0.043 0.000 2.450 34 F HA 0.423 4.951 4.527 0.001 0.000 0.339 34 F C -1.353 174.491 175.800 0.074 0.000 1.146 34 F CA -2.852 55.177 58.000 0.048 0.000 1.267 34 F CB -0.036 38.990 39.000 0.044 0.000 1.178 34 F HN -0.114 nan 8.300 nan 0.000 0.585 35 P HA 0.183 nan 4.420 nan 0.000 0.271 35 P C -0.924 176.525 177.300 0.249 0.000 1.216 35 P CA -0.350 62.883 63.100 0.220 0.000 0.771 35 P CB 0.387 32.156 31.700 0.115 0.000 0.864 36 A N 3.030 126.044 122.820 0.323 0.000 2.488 36 A HA 0.333 4.654 4.320 0.001 0.000 0.249 36 A C 0.404 178.163 177.584 0.291 0.000 1.083 36 A CA -0.025 52.168 52.037 0.260 0.000 0.768 36 A CB -0.465 18.614 19.000 0.132 0.000 1.017 36 A HN 0.621 nan 8.150 nan 0.000 0.496 37 D N 1.576 122.089 120.400 0.189 0.000 2.494 37 D HA 0.313 4.954 4.640 0.001 0.000 0.259 37 D C 0.650 177.028 176.300 0.130 0.000 1.109 37 D CA -0.650 53.439 54.000 0.148 0.000 1.040 37 D CB 0.525 41.380 40.800 0.092 0.000 1.175 37 D HN 0.351 nan 8.370 nan 0.000 0.584 38 K N -0.592 119.869 120.400 0.102 0.000 2.097 38 K HA -0.028 4.293 4.320 0.001 0.000 0.206 38 K C 1.978 178.628 176.600 0.083 0.000 1.049 38 K CA 1.393 57.732 56.287 0.088 0.000 0.933 38 K CB -0.455 32.087 32.500 0.071 0.000 0.717 38 K HN 0.582 nan 8.250 nan 0.000 0.442 39 G N 1.704 110.559 108.800 0.092 0.000 2.418 39 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 39 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 39 G C 1.022 175.976 174.900 0.090 0.000 1.158 39 G CA 1.035 46.208 45.100 0.120 0.000 0.771 39 G HN 0.197 nan 8.290 nan 0.000 0.545 40 D N 0.671 121.138 120.400 0.111 0.000 2.117 40 D HA -0.074 4.567 4.640 0.001 0.000 0.197 40 D C 2.534 178.823 176.300 -0.019 0.000 0.987 40 D CA 0.578 54.632 54.000 0.090 0.000 0.829 40 D CB -0.138 40.731 40.800 0.115 0.000 0.961 40 D HN 0.382 nan 8.370 nan 0.000 0.460 41 I N 0.719 121.284 120.570 -0.009 0.000 2.252 41 I HA -0.226 3.945 4.170 0.001 0.000 0.245 41 I C 2.102 178.182 176.117 -0.062 0.000 1.102 41 I CA 0.958 62.227 61.300 -0.052 0.000 1.385 41 I CB -0.102 37.880 38.000 -0.029 0.000 1.064 41 I HN -0.136 nan 8.210 nan 0.000 0.414 42 D N 1.087 121.469 120.400 -0.030 0.000 2.117 42 D HA -0.209 4.431 4.640 0.001 0.000 0.197 42 D C 2.222 178.415 176.300 -0.178 0.000 0.987 42 D CA 1.031 55.026 54.000 -0.009 0.000 0.829 42 D CB -0.020 40.871 40.800 0.152 0.000 0.961 42 D HN 0.250 nan 8.370 nan 0.000 0.460 43 L N -0.274 120.674 121.223 -0.459 0.000 2.013 43 L HA -0.236 4.105 4.340 0.001 0.000 0.212 43 L C 2.470 179.190 176.870 -0.251 0.000 1.073 43 L CA 1.712 56.191 54.840 -0.601 0.000 0.753 43 L CB -0.498 41.294 42.059 -0.444 0.000 0.890 43 L HN 0.293 nan 8.230 nan 0.000 0.432 44 C N 0.068 119.262 119.300 -0.176 0.000 2.413 44 C HA -0.176 4.285 4.460 0.001 0.000 0.276 44 C C 2.695 177.622 174.990 -0.105 0.000 1.236 44 C CA 1.059 59.998 59.018 -0.132 0.000 1.735 44 C CB -1.090 26.568 27.740 -0.135 0.000 2.031 44 C HN 0.604 nan 8.230 nan 0.000 0.474 45 L N 0.401 121.570 121.223 -0.089 0.000 2.127 45 L HA -0.135 4.206 4.340 0.001 0.000 0.211 45 L C 2.332 179.186 176.870 -0.027 0.000 1.089 45 L CA 1.705 56.512 54.840 -0.055 0.000 0.757 45 L CB -0.764 41.277 42.059 -0.030 0.000 0.899 45 L HN 0.377 nan 8.230 nan 0.000 0.434 46 D N -0.483 119.907 120.400 -0.017 0.000 2.183 46 D HA -0.045 4.596 4.640 0.001 0.000 0.203 46 D C 1.208 177.505 176.300 -0.005 0.000 0.969 46 D CA 0.813 54.828 54.000 0.025 0.000 0.842 46 D CB 0.185 41.053 40.800 0.112 0.000 0.957 46 D HN 0.090 nan 8.370 nan 0.000 0.484 50 G N 1.598 110.385 108.800 -0.022 0.000 2.446 50 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 50 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 50 G C 1.326 176.196 174.900 -0.050 0.000 1.168 50 G CA 1.413 46.492 45.100 -0.035 0.000 0.771 50 G HN 0.114 nan 8.290 nan 0.000 0.551 51 V N 2.062 121.945 119.914 -0.051 0.000 2.295 51 V HA -0.208 3.913 4.120 0.001 0.000 0.246 51 V C 2.975 179.050 176.094 -0.032 0.000 1.049 51 V CA 2.382 64.650 62.300 -0.054 0.000 1.024 51 V CB -0.517 31.280 31.823 -0.043 0.000 0.648 51 V HN 0.645 nan 8.190 nan 0.000 0.447 52 R N 0.163 120.652 120.500 -0.018 0.000 2.189 52 R HA -0.124 4.217 4.340 0.001 0.000 0.223 52 R C 1.585 177.873 176.300 -0.020 0.000 1.092 52 R CA 1.746 57.839 56.100 -0.012 0.000 0.989 52 R CB -0.584 29.713 30.300 -0.005 0.000 0.876 52 R HN 0.389 nan 8.270 nan 0.000 0.457 53 D N 1.642 122.028 120.400 -0.023 0.000 2.123 53 D HA -0.015 4.625 4.640 0.001 0.000 0.200 53 D C 2.056 178.339 176.300 -0.028 0.000 0.976 53 D CA 1.602 55.588 54.000 -0.023 0.000 0.831 53 D CB -0.268 40.520 40.800 -0.020 0.000 0.974 53 D HN 0.361 nan 8.370 nan 0.000 0.469 54 A N 0.923 123.720 122.820 -0.039 0.000 1.908 54 A HA -0.278 4.043 4.320 0.001 0.000 0.218 54 A C 2.166 179.734 177.584 -0.027 0.000 1.181 54 A CA 2.110 54.119 52.037 -0.046 0.000 0.627 54 A CB -0.733 18.219 19.000 -0.080 0.000 0.818 54 A HN 0.166 nan 8.150 nan 0.000 0.445 55 Q N -0.673 119.115 119.800 -0.020 0.000 2.077 55 Q HA -0.228 4.112 4.340 0.001 0.000 0.206 55 Q C 2.158 178.147 176.000 -0.018 0.000 0.989 55 Q CA 2.249 58.050 55.803 -0.005 0.000 0.853 55 Q CB -0.383 28.352 28.738 -0.005 0.000 0.907 55 Q HN 0.593 nan 8.270 nan 0.000 0.418 56 Q N -0.404 119.377 119.800 -0.031 0.000 2.226 56 Q HA -0.074 4.266 4.340 0.001 0.000 0.204 56 Q C 2.241 178.234 176.000 -0.012 0.000 0.975 56 Q CA 1.406 57.190 55.803 -0.032 0.000 0.866 56 Q CB -0.290 28.430 28.738 -0.029 0.000 0.915 56 Q HN 0.367 nan 8.270 nan 0.000 0.440 57 S N 0.553 116.248 115.700 -0.009 0.000 2.356 57 S HA -0.121 4.350 4.470 0.001 0.000 0.223 57 S C 1.759 176.365 174.600 0.011 0.000 1.032 57 S CA 0.959 59.158 58.200 -0.003 0.000 1.005 57 S CB -0.061 63.132 63.200 -0.011 0.000 0.867 57 S HN 0.231 nan 8.310 nan 0.000 0.449 58 I N 0.586 121.169 120.570 0.021 0.000 2.761 58 I HA 0.210 4.381 4.170 0.001 0.000 0.261 58 I C 1.153 177.324 176.117 0.090 0.000 1.198 58 I CA 0.320 61.646 61.300 0.043 0.000 1.482 58 I CB -0.743 37.284 38.000 0.046 0.000 1.100 58 I HN 0.328 nan 8.210 nan 0.000 0.445 59 G N 0.158 109.015 108.800 0.095 0.000 2.282 59 G HA2 -0.034 3.927 3.960 0.001 0.000 0.274 59 G HA3 -0.034 3.927 3.960 0.001 0.000 0.274 59 G C -1.209 173.691 174.900 0.001 0.000 1.718 59 G CA -0.960 44.233 45.100 0.155 0.000 0.927 59 G HN -0.120 nan 8.290 nan 0.000 0.733 60 D N 1.610 121.982 120.400 -0.047 0.000 2.383 60 D HA 0.087 4.728 4.640 0.001 0.000 0.275 60 D C 1.347 177.313 176.300 -0.555 0.000 1.344 60 D CA 0.290 54.179 54.000 -0.185 0.000 0.984 60 D CB 0.859 41.618 40.800 -0.068 0.000 1.104 60 D HN 0.465 nan 8.370 nan 0.000 0.524 61 D N 1.254 121.175 120.400 -0.799 0.000 2.371 61 D HA -0.152 4.489 4.640 0.001 0.000 0.221 61 D C 1.439 177.439 176.300 -0.499 0.000 0.986 61 D CA 0.638 53.870 54.000 -1.279 0.000 0.899 61 D CB -0.338 40.024 40.800 -0.731 0.000 0.902 61 D HN 0.392 nan 8.370 nan 0.000 0.530 62 T N -2.765 111.636 114.554 -0.255 0.000 3.081 62 T HA -0.030 4.321 4.350 0.001 0.000 0.250 62 T C 0.716 175.426 174.700 0.017 0.000 1.100 62 T CA -0.409 61.651 62.100 -0.067 0.000 1.038 62 T CB -0.226 68.621 68.868 -0.036 0.000 0.962 62 T HN 0.230 nan 8.240 nan 0.000 0.516 63 E N 0.897 121.098 120.200 0.001 0.000 2.376 63 E HA 0.122 4.473 4.350 0.001 0.000 0.266 63 E C -0.770 175.967 176.600 0.229 0.000 1.009 63 E CA -0.743 55.727 56.400 0.118 0.000 0.902 63 E CB 0.215 29.988 29.700 0.123 0.000 0.972 63 E HN 0.321 nan 8.360 nan 0.000 0.439 64 F N 3.725 123.726 119.950 0.086 0.000 2.518 64 F HA 0.295 4.823 4.527 0.000 0.000 0.359 64 F C 1.374 177.244 175.800 0.115 0.000 1.118 64 F CA 1.138 59.196 58.000 0.098 0.000 1.287 64 F CB 0.656 39.696 39.000 0.067 0.000 1.132 64 F HN 0.708 nan 8.300 nan 0.000 0.587 65 G N 4.764 113.153 108.800 -0.685 0.000 2.162 65 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 65 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 65 G C 0.332 175.141 174.900 -0.153 0.000 0.976 65 G CA 0.007 44.791 45.100 -0.527 0.000 0.655 65 G HN 0.903 nan 8.290 nan 0.000 0.533 66 F N 1.925 121.795 119.950 -0.134 0.000 2.417 66 F HA 0.198 4.726 4.527 0.002 0.000 0.412 66 F C 1.522 177.252 175.800 -0.117 0.000 0.964 66 F CA 1.005 58.955 58.000 -0.085 0.000 1.081 66 F CB 0.312 39.298 39.000 -0.024 0.000 0.909 66 F HN 0.188 nan 8.300 nan 0.000 0.522 67 K N 4.624 124.634 120.400 -0.650 0.000 2.459 67 K HA 0.336 4.657 4.320 0.001 0.000 0.193 67 K C 1.041 177.153 176.600 -0.814 0.000 1.030 67 K CA 0.421 56.368 56.287 -0.566 0.000 1.026 67 K CB -0.279 32.009 32.500 -0.354 0.000 0.809 67 K HN 0.958 nan 8.250 nan 0.000 0.504 68 G N 1.686 109.489 108.800 -1.663 0.000 2.498 68 G HA2 -0.139 3.822 3.960 0.001 0.000 0.651 68 G HA3 -0.139 3.822 3.960 0.001 0.000 0.651 68 G C -3.026 171.436 174.900 -0.730 0.000 1.284 68 G CA -1.179 43.123 45.100 -1.329 0.000 0.950 68 G HN -0.058 nan 8.290 nan 0.000 0.511 69 P HA 0.485 nan 4.420 nan 0.000 0.280 69 P C -0.753 176.501 177.300 -0.076 0.000 1.272 69 P CA -0.609 62.363 63.100 -0.214 0.000 0.819 69 P CB 0.523 32.178 31.700 -0.075 0.000 1.122 70 H N 0.361 119.533 119.070 0.170 0.000 2.467 70 H HA 0.385 4.942 4.556 0.001 0.000 0.326 70 H C -0.521 174.871 175.328 0.107 0.000 1.094 70 H CA -0.344 55.836 56.048 0.220 0.000 1.253 70 H CB 1.409 31.325 29.762 0.256 0.000 1.439 70 H HN 0.261 nan 8.280 nan 0.000 0.479 71 I N 4.597 125.280 120.570 0.189 0.000 2.355 71 I HA 0.220 4.391 4.170 0.001 0.000 0.288 71 I C -0.734 175.432 176.117 0.082 0.000 0.999 71 I CA -0.503 60.852 61.300 0.092 0.000 1.163 71 I CB 0.155 38.172 38.000 0.029 0.000 1.316 71 I HN 0.363 nan 8.210 nan 0.000 0.454 72 R N 7.316 127.852 120.500 0.061 0.000 2.561 72 R HA 0.479 4.820 4.340 0.001 0.000 0.297 72 R C -0.707 175.612 176.300 0.031 0.000 0.969 72 R CA -0.920 55.216 56.100 0.059 0.000 0.879 72 R CB 1.980 32.320 30.300 0.067 0.000 1.178 72 R HN 0.716 nan 8.270 nan 0.000 0.445 73 I N 2.956 123.552 120.570 0.044 0.000 2.634 73 I HA 0.054 4.225 4.170 0.001 0.000 0.284 73 I C 0.741 176.893 176.117 0.059 0.000 1.124 73 I CA 0.108 61.425 61.300 0.029 0.000 1.417 73 I CB 0.617 38.626 38.000 0.015 0.000 1.396 73 I HN 0.422 nan 8.210 nan 0.000 0.571 74 R N 4.730 125.210 120.500 -0.033 0.000 2.215 74 R HA 0.272 4.613 4.340 0.001 0.000 0.190 74 R C -0.338 175.864 176.300 -0.165 0.000 0.968 74 R CA 0.317 56.350 56.100 -0.112 0.000 1.122 74 R CB -0.129 29.964 30.300 -0.344 0.000 1.151 74 R HN 0.647 nan 8.270 nan 0.000 0.582 75 C N 0.687 119.770 119.300 -0.362 0.000 2.985 75 C HA 0.637 5.098 4.460 0.001 0.000 0.332 75 C C -1.219 173.705 174.990 -0.111 0.000 1.164 75 C CA -0.569 58.210 59.018 -0.397 0.000 1.347 75 C CB 1.510 28.594 27.740 -1.093 0.000 1.764 75 C HN 0.105 nan 8.230 nan 0.000 0.489 76 V N 5.092 124.958 119.914 -0.079 0.000 2.357 76 V HA 0.434 4.554 4.120 0.001 0.000 0.284 76 V C -0.566 175.526 176.094 -0.004 0.000 1.018 76 V CA 0.060 62.341 62.300 -0.032 0.000 0.841 76 V CB 1.479 33.255 31.823 -0.080 0.000 0.991 76 V HN 0.865 nan 8.190 nan 0.000 0.437 77 D N 5.277 125.716 120.400 0.066 0.000 2.414 77 D HA 0.419 5.059 4.640 0.001 0.000 0.232 77 D C -0.426 175.874 176.300 0.000 0.000 1.070 77 D CA -0.246 53.800 54.000 0.076 0.000 0.839 77 D CB 1.150 42.086 40.800 0.226 0.000 1.079 77 D HN 0.396 nan 8.370 nan 0.000 0.521 78 I N 2.653 123.202 120.570 -0.035 0.000 2.365 78 I HA 0.149 4.320 4.170 0.001 0.000 0.291 78 I C 0.140 176.223 176.117 -0.057 0.000 1.004 78 I CA -0.579 60.669 61.300 -0.088 0.000 1.311 78 I CB 1.391 39.338 38.000 -0.088 0.000 1.401 78 I HN 0.266 nan 8.210 nan 0.000 0.491 79 D N 6.512 126.867 120.400 -0.075 0.000 2.460 79 D HA 0.130 4.771 4.640 0.001 0.000 0.232 79 D C -0.399 175.901 176.300 0.000 0.000 1.079 79 D CA -0.475 53.495 54.000 -0.050 0.000 0.864 79 D CB 0.895 41.673 40.800 -0.037 0.000 1.048 79 D HN 0.504 nan 8.370 nan 0.000 0.523 80 D N 2.746 123.159 120.400 0.023 0.000 2.670 80 D HA 0.056 4.697 4.640 0.001 0.000 0.255 80 D C 1.017 177.345 176.300 0.047 0.000 1.286 80 D CA -0.364 53.733 54.000 0.162 0.000 0.830 80 D CB 0.495 41.484 40.800 0.315 0.000 1.065 80 D HN 0.329 nan 8.370 nan 0.000 0.486 81 K N 0.048 120.387 120.400 -0.102 0.000 1.980 81 K HA -0.121 4.200 4.320 0.001 0.000 0.208 81 K C 1.311 177.755 176.600 -0.259 0.000 1.043 81 K CA 1.165 57.291 56.287 -0.268 0.000 0.938 81 K CB 0.151 32.383 32.500 -0.447 0.000 0.724 81 K HN 0.130 nan 8.250 nan 0.000 0.438 82 H N -1.715 117.393 119.070 0.064 0.000 2.460 82 H HA 0.124 4.681 4.556 0.001 0.000 0.297 82 H C 0.834 176.211 175.328 0.080 0.000 1.023 82 H CA 0.858 56.946 56.048 0.067 0.000 1.321 82 H CB 0.656 30.445 29.762 0.046 0.000 1.455 82 H HN 0.215 nan 8.280 nan 0.000 0.539 83 T N -1.155 113.524 114.554 0.208 0.000 2.693 83 T HA 0.333 4.684 4.350 0.001 0.000 0.278 83 T C -1.802 173.036 174.700 0.228 0.000 0.994 83 T CA -0.582 61.627 62.100 0.182 0.000 1.033 83 T CB 1.266 70.223 68.868 0.149 0.000 1.342 83 T HN 0.008 nan 8.240 nan 0.000 0.538 84 Y N 2.483 122.815 120.300 0.054 0.000 2.402 84 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 84 Y C -0.577 175.345 175.900 0.036 0.000 0.960 84 Y CA -1.203 56.924 58.100 0.045 0.000 1.228 84 Y CB 0.048 38.541 38.460 0.055 0.000 1.120 84 Y HN 0.652 nan 8.280 nan 0.000 0.491 85 N N 3.062 121.685 118.700 -0.129 0.000 2.321 85 N HA 0.888 5.629 4.740 0.001 0.000 0.290 85 N C -1.373 173.996 175.510 -0.235 0.000 1.212 85 N CA -0.847 52.112 53.050 -0.152 0.000 0.767 85 N CB 2.065 40.521 38.487 -0.051 0.000 1.494 85 N HN 0.538 nan 8.380 nan 0.000 0.479 89 Y N 4.010 124.284 120.300 -0.043 0.000 2.350 89 Y HA 0.676 5.227 4.550 0.001 0.000 0.340 89 Y C 0.462 176.339 175.900 -0.038 0.000 1.006 89 Y CA -0.628 57.466 58.100 -0.010 0.000 1.166 89 Y CB 1.798 40.221 38.460 -0.061 0.000 1.168 89 Y HN 0.598 nan 8.280 nan 0.000 0.502 90 V N -0.562 119.442 119.914 0.149 0.000 3.001 90 V HA 0.694 4.815 4.120 0.001 0.000 0.314 90 V C -1.038 175.101 176.094 0.076 0.000 1.099 90 V CA -0.970 61.375 62.300 0.074 0.000 0.989 90 V CB 2.372 34.212 31.823 0.027 0.000 1.040 90 V HN 0.476 nan 8.190 nan 0.000 0.434 91 D N 2.170 122.580 120.400 0.016 0.000 2.278 91 D HA 0.623 5.263 4.640 0.001 0.000 0.245 91 D C -0.922 175.380 176.300 0.005 0.000 1.052 91 D CA 0.006 53.995 54.000 -0.019 0.000 0.834 91 D CB 1.933 42.651 40.800 -0.136 0.000 1.194 91 D HN 0.691 nan 8.370 nan 0.000 0.481 92 L N 3.578 124.810 121.223 0.015 0.000 2.265 92 L HA 0.498 4.838 4.340 0.001 0.000 0.289 92 L C -1.097 175.788 176.870 0.024 0.000 1.033 92 L CA -0.255 54.604 54.840 0.032 0.000 0.814 92 L CB 0.529 42.607 42.059 0.033 0.000 1.203 92 L HN 0.335 nan 8.230 nan 0.000 0.423 93 I N 6.634 127.247 120.570 0.072 0.000 2.382 93 I HA 0.402 4.573 4.170 0.001 0.000 0.286 93 I C -0.290 175.860 176.117 0.054 0.000 1.002 93 I CA -0.966 60.381 61.300 0.078 0.000 1.135 93 I CB 1.607 39.715 38.000 0.179 0.000 1.288 93 I HN 0.416 nan 8.210 nan 0.000 0.448 94 V N 2.335 122.240 119.914 -0.014 0.000 2.732 94 V HA 0.769 4.890 4.120 0.001 0.000 0.310 94 V C 0.744 176.774 176.094 -0.107 0.000 1.053 94 V CA -0.702 61.556 62.300 -0.070 0.000 0.957 94 V CB 1.320 33.105 31.823 -0.064 0.000 1.018 94 V HN 0.801 nan 8.190 nan 0.000 0.452 95 G N 0.998 109.704 108.800 -0.156 0.000 2.265 95 G HA2 0.190 4.151 3.960 0.001 0.000 0.240 95 G HA3 0.190 4.151 3.960 0.001 0.000 0.240 95 G C 0.801 175.630 174.900 -0.118 0.000 1.270 95 G CA 0.643 45.643 45.100 -0.167 0.000 0.901 95 G HN 1.233 nan 8.290 nan 0.000 0.507 96 T N 1.257 115.745 114.554 -0.110 0.000 3.077 96 T HA 0.001 4.352 4.350 0.001 0.000 0.269 96 T C 1.861 176.525 174.700 -0.061 0.000 1.146 96 T CA 1.614 63.670 62.100 -0.073 0.000 1.091 96 T CB -0.317 68.514 68.868 -0.061 0.000 0.892 96 T HN 0.631 nan 8.240 nan 0.000 0.533 97 G N 0.268 109.024 108.800 -0.072 0.000 4.098 97 G HA2 0.612 4.573 3.960 0.001 0.000 0.300 97 G HA3 0.612 4.573 3.960 0.001 0.000 0.300 97 G C -0.009 174.854 174.900 -0.061 0.000 1.187 97 G CA 0.079 45.142 45.100 -0.060 0.000 0.964 97 G HN 0.580 nan 8.290 nan 0.000 0.559 98 A N 0.718 123.501 122.820 -0.062 0.000 2.312 98 A HA 0.756 5.077 4.320 0.001 0.000 0.326 98 A C 0.758 178.315 177.584 -0.045 0.000 1.172 98 A CA -0.203 51.797 52.037 -0.060 0.000 0.821 98 A CB 0.857 19.814 19.000 -0.071 0.000 1.166 98 A HN 0.818 nan 8.150 nan 0.000 0.493 99 S N 0.831 116.506 115.700 -0.041 0.000 2.584 99 S HA 0.117 4.588 4.470 0.001 0.000 0.270 99 S C 1.001 175.584 174.600 -0.028 0.000 1.346 99 S CA 0.387 58.568 58.200 -0.032 0.000 1.018 99 S CB 0.557 63.739 63.200 -0.030 0.000 0.899 99 S HN 0.901 nan 8.310 nan 0.000 0.542 100 E N 0.659 120.846 120.200 -0.022 0.000 2.097 100 E HA -0.188 4.163 4.350 0.001 0.000 0.196 100 E C 1.463 178.052 176.600 -0.018 0.000 1.000 100 E CA 1.635 58.024 56.400 -0.018 0.000 0.804 100 E CB -0.626 29.065 29.700 -0.015 0.000 0.740 100 E HN 0.459 nan 8.360 nan 0.000 0.454 101 V N 1.312 121.215 119.914 -0.019 0.000 2.548 101 V HA -0.163 3.957 4.120 0.001 0.000 0.249 101 V C 2.178 178.259 176.094 -0.022 0.000 1.055 101 V CA 1.958 64.247 62.300 -0.018 0.000 1.065 101 V CB -0.474 31.339 31.823 -0.017 0.000 0.681 101 V HN 0.265 nan 8.190 nan 0.000 0.462 102 E N 0.028 120.211 120.200 -0.029 0.000 2.106 102 E HA -0.175 4.176 4.350 0.001 0.000 0.192 102 E C 2.477 179.055 176.600 -0.037 0.000 0.984 102 E CA 0.904 57.282 56.400 -0.037 0.000 0.806 102 E CB -0.069 29.602 29.700 -0.048 0.000 0.750 102 E HN 0.560 nan 8.360 nan 0.000 0.458 103 R N 0.868 121.348 120.500 -0.033 0.000 2.062 103 R HA -0.129 4.212 4.340 0.001 0.000 0.231 103 R C 2.252 178.541 176.300 -0.017 0.000 1.136 103 R CA 1.411 57.494 56.100 -0.027 0.000 0.948 103 R CB -0.217 30.069 30.300 -0.023 0.000 0.845 103 R HN 0.180 nan 8.270 nan 0.000 0.430 104 E N -0.084 120.108 120.200 -0.014 0.000 2.070 104 E HA -0.195 4.156 4.350 0.001 0.000 0.197 104 E C 1.968 178.564 176.600 -0.006 0.000 1.004 104 E CA 1.880 58.276 56.400 -0.007 0.000 0.805 104 E CB -0.167 29.529 29.700 -0.007 0.000 0.744 104 E HN 0.317 nan 8.360 nan 0.000 0.451 105 T N 0.751 115.298 114.554 -0.012 0.000 2.746 105 T HA -0.145 4.206 4.350 0.001 0.000 0.267 105 T C 1.984 176.677 174.700 -0.012 0.000 1.039 105 T CA 1.211 63.304 62.100 -0.012 0.000 1.142 105 T CB -0.215 68.642 68.868 -0.018 0.000 0.866 105 T HN 0.278 nan 8.240 nan 0.000 0.444 106 A N 1.732 124.541 122.820 -0.018 0.000 1.898 106 A HA -0.119 4.201 4.320 0.001 0.000 0.216 106 A C 2.202 179.784 177.584 -0.003 0.000 1.181 106 A CA 1.475 53.500 52.037 -0.019 0.000 0.620 106 A CB -0.481 18.499 19.000 -0.033 0.000 0.819 106 A HN 0.578 nan 8.150 nan 0.000 0.442 107 E N -0.365 119.837 120.200 0.003 0.000 2.110 107 E HA -0.173 4.177 4.350 0.001 0.000 0.193 107 E C 1.804 178.422 176.600 0.031 0.000 0.988 107 E CA 1.149 57.561 56.400 0.020 0.000 0.804 107 E CB -0.126 29.587 29.700 0.021 0.000 0.745 107 E HN 0.513 nan 8.360 nan 0.000 0.458 108 E N 0.602 120.814 120.200 0.021 0.000 2.158 108 E HA -0.090 4.261 4.350 0.001 0.000 0.191 108 E C 2.040 178.653 176.600 0.022 0.000 0.982 108 E CA 0.316 56.732 56.400 0.027 0.000 0.823 108 E CB -0.112 29.599 29.700 0.018 0.000 0.766 108 E HN 0.148 nan 8.360 nan 0.000 0.468 109 L N 0.744 121.973 121.223 0.009 0.000 2.109 109 L HA 0.043 4.383 4.340 0.001 0.000 0.207 109 L C 2.061 178.927 176.870 -0.007 0.000 1.086 109 L CA 1.646 56.486 54.840 0.001 0.000 0.760 109 L CB -0.582 41.475 42.059 -0.003 0.000 0.910 109 L HN 0.028 nan 8.230 nan 0.000 0.437 110 A N -0.808 122.007 122.820 -0.007 0.000 1.897 110 A HA -0.209 4.112 4.320 0.001 0.000 0.215 110 A C 2.418 179.962 177.584 -0.066 0.000 1.181 110 A CA 1.655 53.672 52.037 -0.034 0.000 0.620 110 A CB -0.508 18.481 19.000 -0.019 0.000 0.821 110 A HN 0.427 nan 8.150 nan 0.000 0.443 111 K N -0.296 120.109 120.400 0.010 0.000 2.097 111 K HA -0.185 4.136 4.320 0.001 0.000 0.206 111 K C 2.098 178.731 176.600 0.055 0.000 1.049 111 K CA 1.591 57.937 56.287 0.099 0.000 0.933 111 K CB -0.075 32.544 32.500 0.199 0.000 0.717 111 K HN 0.669 nan 8.250 nan 0.000 0.442 112 E N 0.276 120.490 120.200 0.023 0.000 2.076 112 E HA -0.162 4.189 4.350 0.001 0.000 0.190 112 E C 1.466 178.052 176.600 -0.024 0.000 0.979 112 E CA 0.799 57.208 56.400 0.015 0.000 0.807 112 E CB 0.232 29.940 29.700 0.014 0.000 0.761 112 E HN 0.081 nan 8.360 nan 0.000 0.454 113 K N 0.677 121.048 120.400 -0.049 0.000 2.097 113 K HA -0.087 4.233 4.320 0.001 0.000 0.206 113 K C 2.296 178.826 176.600 -0.116 0.000 1.049 113 K CA 0.674 56.922 56.287 -0.065 0.000 0.933 113 K CB -0.327 32.140 32.500 -0.056 0.000 0.717 113 K HN 0.280 nan 8.250 nan 0.000 0.442 114 L N 0.296 121.391 121.223 -0.214 0.000 2.072 114 L HA -0.079 4.262 4.340 0.001 0.000 0.205 114 L C 2.601 179.300 176.870 -0.285 0.000 1.079 114 L CA 0.943 55.555 54.840 -0.380 0.000 0.752 114 L CB -0.295 41.266 42.059 -0.830 0.000 0.906 114 L HN 0.120 nan 8.230 nan 0.000 0.436 115 R N -0.161 120.256 120.500 -0.140 0.000 2.117 115 R HA -0.215 4.126 4.340 0.001 0.000 0.243 115 R C 2.274 178.580 176.300 0.010 0.000 1.143 115 R CA 1.567 57.700 56.100 0.054 0.000 0.968 115 R CB -0.414 29.959 30.300 0.122 0.000 0.863 115 R HN 0.403 nan 8.270 nan 0.000 0.444 116 A N 0.521 123.328 122.820 -0.022 0.000 1.878 116 A HA 0.087 4.408 4.320 0.001 0.000 0.213 116 A C 2.264 179.832 177.584 -0.026 0.000 1.192 116 A CA 1.078 53.106 52.037 -0.015 0.000 0.619 116 A CB -0.444 18.547 19.000 -0.015 0.000 0.837 116 A HN 0.353 nan 8.150 nan 0.000 0.446 117 A N -0.508 122.280 122.820 -0.053 0.000 1.969 117 A HA 0.120 4.441 4.320 0.001 0.000 0.218 117 A C 1.890 179.446 177.584 -0.046 0.000 1.169 117 A CA 1.226 53.233 52.037 -0.051 0.000 0.635 117 A CB -0.422 18.536 19.000 -0.069 0.000 0.810 117 A HN 0.432 nan 8.150 nan 0.000 0.445 118 L N -1.303 119.883 121.223 -0.062 0.000 2.607 118 L HA 0.084 4.424 4.340 0.001 0.000 0.228 118 L C 0.121 176.992 176.870 0.001 0.000 1.123 118 L CA 0.013 54.830 54.840 -0.039 0.000 0.890 118 L CB -0.203 41.817 42.059 -0.065 0.000 1.103 118 L HN 0.452 nan 8.230 nan 0.000 0.468 119 Q N 0.247 120.052 119.800 0.007 0.000 2.460 119 Q HA -0.162 4.179 4.340 0.001 0.000 0.311 119 Q C -0.224 175.799 176.000 0.038 0.000 1.396 119 Q CA -0.098 55.719 55.803 0.024 0.000 0.838 119 Q CB -1.693 27.061 28.738 0.026 0.000 1.140 119 Q HN 0.200 nan 8.270 nan 0.000 0.415 120 V N 1.350 121.301 119.914 0.060 0.000 2.763 120 V HA -0.097 4.023 4.120 0.001 0.000 0.306 120 V C 1.415 177.539 176.094 0.049 0.000 1.059 120 V CA 1.185 63.536 62.300 0.084 0.000 1.138 120 V CB 0.961 32.885 31.823 0.167 0.000 0.940 120 V HN 0.698 nan 8.190 nan 0.000 0.489 121 D N 0.887 121.306 120.400 0.032 0.000 3.006 121 D HA -0.207 4.434 4.640 0.001 0.000 0.208 121 D C -0.038 176.275 176.300 0.021 0.000 1.116 121 D CA 1.814 55.825 54.000 0.019 0.000 0.998 121 D CB -0.564 40.245 40.800 0.015 0.000 1.124 121 D HN 0.718 nan 8.370 nan 0.000 0.413 122 I N -3.574 117.013 120.570 0.027 0.000 2.892 122 I HA 0.707 4.877 4.170 0.001 0.000 0.306 122 I C -0.148 175.990 176.117 0.036 0.000 1.078 122 I CA -1.238 60.080 61.300 0.029 0.000 1.032 122 I CB 2.111 40.127 38.000 0.027 0.000 1.229 122 I HN -0.131 nan 8.210 nan 0.000 0.435 123 A N 3.174 126.020 122.820 0.043 0.000 2.404 123 A HA 0.412 4.732 4.320 0.001 0.000 0.273 123 A C -0.279 177.342 177.584 0.061 0.000 1.144 123 A CA -0.272 51.801 52.037 0.060 0.000 0.806 123 A CB -0.263 18.775 19.000 0.063 0.000 1.080 123 A HN 0.877 nan 8.150 nan 0.000 0.509 124 D N 1.842 122.290 120.400 0.081 0.000 2.496 124 D HA 0.217 4.858 4.640 0.001 0.000 0.283 124 D C 0.491 176.837 176.300 0.077 0.000 1.214 124 D CA -0.323 53.725 54.000 0.080 0.000 1.089 124 D CB 0.013 40.873 40.800 0.099 0.000 1.141 124 D HN 0.361 nan 8.370 nan 0.000 0.580 125 E N -1.980 118.252 120.200 0.054 0.000 2.409 125 E HA -0.081 4.270 4.350 0.001 0.000 0.198 125 E C 0.460 176.974 176.600 -0.144 0.000 1.024 125 E CA 0.978 57.348 56.400 -0.050 0.000 0.861 125 E CB -0.261 29.374 29.700 -0.109 0.000 0.788 125 E HN 0.445 nan 8.360 nan 0.000 0.521 126 H N -1.225 117.901 119.070 0.094 0.000 2.505 126 H HA 0.311 4.868 4.556 0.002 0.000 0.286 126 H C -0.105 175.342 175.328 0.199 0.000 1.072 126 H CA 0.048 56.184 56.048 0.148 0.000 1.141 126 H CB 0.435 30.335 29.762 0.229 0.000 1.550 126 H HN -0.089 nan 8.280 nan 0.000 0.547 127 S N -0.005 115.821 115.700 0.210 0.000 3.581 127 S HA -0.226 4.245 4.470 0.001 0.000 0.354 127 S C 0.338 175.121 174.600 0.304 0.000 1.059 127 S CA 0.740 59.056 58.200 0.193 0.000 1.060 127 S CB -1.937 61.339 63.200 0.127 0.000 0.908 127 S HN 0.673 nan 8.310 nan 0.000 0.475 128 C N 1.438 120.908 119.300 0.284 0.000 2.376 128 C HA 0.722 5.183 4.460 0.001 0.000 0.335 128 C C 0.269 175.290 174.990 0.053 0.000 1.229 128 C CA -0.370 58.738 59.018 0.150 0.000 1.867 128 C CB 0.874 28.569 27.740 -0.075 0.000 2.319 128 C HN 0.390 nan 8.230 nan 0.000 0.515 129 V N 6.072 125.993 119.914 0.012 0.000 2.370 129 V HA 0.424 4.545 4.120 0.001 0.000 0.279 129 V C 0.451 176.529 176.094 -0.027 0.000 1.029 129 V CA 0.049 62.354 62.300 0.008 0.000 0.870 129 V CB 1.622 33.458 31.823 0.021 0.000 0.984 129 V HN 1.033 nan 8.190 nan 0.000 0.451 130 T N 5.407 119.954 114.554 -0.012 0.000 2.859 130 T HA 0.584 4.934 4.350 0.001 0.000 0.281 130 T C -0.545 174.158 174.700 0.005 0.000 1.005 130 T CA -0.633 61.456 62.100 -0.018 0.000 1.025 130 T CB 1.603 70.469 68.868 -0.003 0.000 0.977 130 T HN 0.581 nan 8.240 nan 0.000 0.458 131 Q N 1.397 121.188 119.800 -0.015 0.000 2.458 131 Q HA 0.674 5.014 4.340 0.001 0.000 0.282 131 Q C -1.054 174.956 176.000 0.016 0.000 1.106 131 Q CA -0.835 54.952 55.803 -0.026 0.000 0.814 131 Q CB 2.655 31.325 28.738 -0.112 0.000 1.425 131 Q HN 0.771 nan 8.270 nan 0.000 0.437 132 F N -1.936 117.931 119.950 -0.138 0.000 2.620 132 F HA 0.827 5.356 4.527 0.002 0.000 0.320 132 F C -0.388 175.297 175.800 -0.192 0.000 1.069 132 F CA -0.893 56.999 58.000 -0.179 0.000 0.953 132 F CB 1.938 40.867 39.000 -0.118 0.000 1.322 132 F HN 0.534 nan 8.300 nan 0.000 0.479 136 L N 4.410 125.647 121.223 0.023 0.000 2.289 136 L HA 0.598 4.939 4.340 0.001 0.000 0.285 136 L C 0.105 176.970 176.870 -0.007 0.000 1.049 136 L CA -0.683 54.162 54.840 0.009 0.000 0.804 136 L CB 1.290 43.356 42.059 0.012 0.000 1.195 136 L HN 0.503 nan 8.230 nan 0.000 0.428 137 R N 2.118 122.606 120.500 -0.020 0.000 2.795 137 R HA 0.528 4.868 4.340 0.001 0.000 0.275 137 R C -1.199 175.095 176.300 -0.009 0.000 0.981 137 R CA -0.910 55.177 56.100 -0.023 0.000 0.917 137 R CB 2.892 33.141 30.300 -0.085 0.000 1.202 137 R HN 0.713 nan 8.270 nan 0.000 0.469 138 E N 1.492 121.693 120.200 0.002 0.000 2.272 138 E HA 0.444 4.795 4.350 0.001 0.000 0.269 138 E C -1.075 175.522 176.600 -0.004 0.000 0.877 138 E CA -0.945 55.446 56.400 -0.016 0.000 0.755 138 E CB 2.443 32.127 29.700 -0.025 0.000 1.192 138 E HN 0.281 nan 8.360 nan 0.000 0.422 139 E N 1.924 122.081 120.200 -0.072 0.000 2.413 139 E HA 0.188 4.538 4.350 0.001 0.000 0.277 139 E C -1.212 175.261 176.600 -0.212 0.000 0.958 139 E CA -1.112 55.232 56.400 -0.094 0.000 0.779 139 E CB 2.164 31.815 29.700 -0.082 0.000 1.278 139 E HN 0.525 nan 8.360 nan 0.000 0.456 140 L N 2.932 124.070 121.223 -0.143 0.000 2.515 140 L HA 0.107 4.448 4.340 0.001 0.000 0.281 140 L C 0.802 177.511 176.870 -0.268 0.000 1.131 140 L CA 0.561 55.313 54.840 -0.148 0.000 0.905 140 L CB -0.615 41.414 42.059 -0.050 0.000 1.246 140 L HN 0.611 nan 8.230 nan 0.000 0.463 141 L N 2.764 123.766 121.223 -0.368 0.000 2.450 141 L HA -0.116 4.224 4.340 0.001 0.000 0.224 141 L C 1.862 178.658 176.870 -0.123 0.000 1.149 141 L CA 1.164 55.717 54.840 -0.478 0.000 0.816 141 L CB -0.465 41.405 42.059 -0.314 0.000 0.932 141 L HN 0.924 nan 8.230 nan 0.000 0.449 142 S N -2.844 112.818 115.700 -0.063 0.000 2.511 142 S HA 0.016 4.487 4.470 0.001 0.000 0.214 142 S C 1.027 175.674 174.600 0.078 0.000 0.997 142 S CA -0.308 57.903 58.200 0.018 0.000 0.908 142 S CB 0.131 63.317 63.200 -0.023 0.000 0.803 142 S HN 0.236 nan 8.310 nan 0.000 0.504 143 S N 1.715 117.464 115.700 0.081 0.000 2.546 143 S HA 0.072 4.543 4.470 0.001 0.000 0.290 143 S C 0.610 175.315 174.600 0.175 0.000 1.290 143 S CA -0.261 58.010 58.200 0.117 0.000 1.069 143 S CB 0.165 63.435 63.200 0.117 0.000 0.846 143 S HN 0.284 nan 8.310 nan 0.000 0.495 144 D N 2.679 123.158 120.400 0.131 0.000 2.309 144 D HA -0.064 4.577 4.640 0.001 0.000 0.212 144 D C 1.872 178.246 176.300 0.124 0.000 0.968 144 D CA 1.421 55.497 54.000 0.127 0.000 0.882 144 D CB -0.132 40.723 40.800 0.091 0.000 0.918 144 D HN 0.647 nan 8.370 nan 0.000 0.503 145 S N -0.867 114.912 115.700 0.131 0.000 2.593 145 S HA -0.000 4.470 4.470 0.001 0.000 0.217 145 S C 0.449 175.144 174.600 0.158 0.000 0.966 145 S CA -0.656 57.610 58.200 0.110 0.000 0.914 145 S CB -0.352 62.901 63.200 0.089 0.000 0.776 145 S HN 0.121 nan 8.310 nan 0.000 0.523 146 F N 3.135 123.129 119.950 0.074 0.000 2.408 146 F HA 0.590 5.117 4.527 0.001 0.000 0.344 146 F C -0.179 175.698 175.800 0.130 0.000 1.112 146 F CA -0.872 57.185 58.000 0.096 0.000 1.096 146 F CB 0.971 40.024 39.000 0.089 0.000 1.129 146 F HN 0.223 nan 8.300 nan 0.000 0.486 147 H N 7.082 125.503 119.070 -1.081 0.000 2.947 147 H HA 0.306 4.862 4.556 0.001 0.000 0.354 147 H C -2.450 172.267 175.328 -1.020 0.000 1.085 147 H CA -1.885 53.597 56.048 -0.943 0.000 1.253 147 H CB 2.697 32.233 29.762 -0.377 0.000 1.757 147 H HN 0.326 nan 8.280 nan 0.000 0.523 148 P HA -0.062 nan 4.420 nan 0.000 0.221 148 P C 0.066 177.474 177.300 0.180 0.000 1.145 148 P CA 1.187 64.081 63.100 -0.343 0.000 0.795 148 P CB 0.429 31.895 31.700 -0.390 0.000 0.775 149 D N -1.458 119.202 120.400 0.433 0.000 2.593 149 D HA 0.069 4.709 4.640 0.001 0.000 0.241 149 D C 0.325 176.773 176.300 0.247 0.000 1.257 149 D CA -0.245 54.024 54.000 0.448 0.000 0.828 149 D CB -0.330 40.696 40.800 0.376 0.000 1.049 149 D HN 0.109 nan 8.370 nan 0.000 0.490 150 K N 1.458 121.871 120.400 0.022 0.000 2.559 150 K HA -0.100 4.221 4.320 0.001 0.000 0.279 150 K C 1.167 177.637 176.600 -0.217 0.000 0.967 150 K CA 0.223 56.316 56.287 -0.323 0.000 1.000 150 K CB 0.821 32.910 32.500 -0.685 0.000 0.890 150 K HN -0.076 nan 8.250 nan 0.000 0.501 151 D N 2.798 123.070 120.400 -0.213 0.000 2.178 151 D HA -0.245 4.396 4.640 0.001 0.000 0.201 151 D C 1.349 177.639 176.300 -0.017 0.000 0.980 151 D CA 1.340 55.270 54.000 -0.116 0.000 0.842 151 D CB -0.221 40.463 40.800 -0.194 0.000 0.948 151 D HN 0.777 nan 8.370 nan 0.000 0.472 152 E N -0.501 119.604 120.200 -0.159 0.000 2.130 152 E HA -0.241 4.110 4.350 0.001 0.000 0.196 152 E C 1.310 177.930 176.600 0.033 0.000 0.998 152 E CA 0.883 57.217 56.400 -0.110 0.000 0.806 152 E CB -0.191 29.384 29.700 -0.208 0.000 0.738 152 E HN 0.333 nan 8.360 nan 0.000 0.459 153 Y N -1.205 119.124 120.300 0.050 0.000 2.574 153 Y HA -0.127 4.424 4.550 0.001 0.000 0.294 153 Y C 0.984 176.806 175.900 -0.129 0.000 1.142 153 Y CA 0.601 58.666 58.100 -0.058 0.000 1.314 153 Y CB -0.428 37.946 38.460 -0.143 0.000 0.991 153 Y HN 0.200 nan 8.280 nan 0.000 0.555 154 Y N -1.207 119.225 120.300 0.220 0.000 2.467 154 Y HA 0.168 4.718 4.550 0.001 0.000 0.250 154 Y C 1.999 177.993 175.900 0.158 0.000 1.155 154 Y CA -0.527 57.750 58.100 0.295 0.000 1.249 154 Y CB 0.094 38.684 38.460 0.215 0.000 1.146 154 Y HN -0.096 nan 8.280 nan 0.000 0.524 155 K N 0.809 121.293 120.400 0.140 0.000 2.113 155 K HA -0.223 4.098 4.320 0.001 0.000 0.208 155 K C 1.008 177.544 176.600 -0.107 0.000 1.047 155 K CA 2.103 58.401 56.287 0.020 0.000 0.928 155 K CB -0.014 32.481 32.500 -0.008 0.000 0.716 155 K HN 0.183 nan 8.250 nan 0.000 0.446 156 D N -0.807 119.399 120.400 -0.324 0.000 2.310 156 D HA -0.118 4.523 4.640 0.001 0.000 0.212 156 D C 0.771 176.646 176.300 -0.708 0.000 0.965 156 D CA 0.979 54.584 54.000 -0.657 0.000 0.879 156 D CB 0.100 40.213 40.800 -1.146 0.000 0.921 156 D HN 0.275 nan 8.370 nan 0.000 0.510 157 F N -0.766 119.182 119.950 -0.005 0.000 2.706 157 F HA 0.320 4.848 4.527 0.002 0.000 0.308 157 F C 0.898 176.720 175.800 0.036 0.000 1.095 157 F CA -0.178 57.819 58.000 -0.004 0.000 1.244 157 F CB 0.420 39.440 39.000 0.032 0.000 1.063 157 F HN -0.221 nan 8.300 nan 0.000 0.582 158 L N 0.000 121.323 121.223 0.167 0.000 2.949 158 L HA 0.000 4.341 4.340 0.001 0.000 0.249 158 L CA 0.000 54.912 54.840 0.120 0.000 0.813 158 L CB 0.000 42.138 42.059 0.131 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502