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 1zsz_1_B DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYLLR SLYDWLVDNS FTPYLVVDAT YLGVNVPVEY VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNAR FKGVSRELYI PMGAALAIYA RENGDGAMFE DATA SEQUENCE PEEIYD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.572 174.600 -0.046 0.000 1.055 5 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 5 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 6 S N 0.640 116.317 115.700 -0.038 0.000 2.596 6 S HA 0.618 5.089 4.470 0.001 0.000 0.260 6 S C -2.603 171.973 174.600 -0.040 0.000 1.336 6 S CA -0.655 57.530 58.200 -0.025 0.000 0.993 6 S CB -1.004 62.213 63.200 0.028 0.000 0.923 6 S HN 0.662 nan 8.310 nan 0.000 0.567 7 P HA 0.289 nan 4.420 nan 0.000 0.271 7 P C -0.062 177.280 177.300 0.071 0.000 1.218 7 P CA -0.480 62.586 63.100 -0.055 0.000 0.780 7 P CB 0.436 32.045 31.700 -0.152 0.000 0.901 8 K N 1.631 122.067 120.400 0.060 0.000 2.314 8 K HA 0.000 4.321 4.320 0.001 0.000 0.198 8 K C 1.954 178.650 176.600 0.160 0.000 1.045 8 K CA 0.231 56.580 56.287 0.103 0.000 0.988 8 K CB 0.028 32.554 32.500 0.044 0.000 0.783 8 K HN 0.312 nan 8.250 nan 0.000 0.484 9 R N 1.609 122.173 120.500 0.106 0.000 2.113 9 R HA -0.161 4.179 4.340 0.001 0.000 0.244 9 R C -1.006 175.180 176.300 -0.190 0.000 1.142 9 R CA 1.901 57.959 56.100 -0.071 0.000 0.953 9 R CB -0.930 29.335 30.300 -0.060 0.000 0.860 9 R HN 0.074 nan 8.270 nan 0.000 0.438 10 P HA -0.118 nan 4.420 nan 0.000 0.217 10 P C 0.482 177.650 177.300 -0.220 0.000 1.150 10 P CA 1.331 64.305 63.100 -0.210 0.000 0.832 10 P CB -0.110 31.449 31.700 -0.236 0.000 0.787 11 Y N -0.725 119.541 120.300 -0.056 0.000 2.220 11 Y HA -0.059 4.492 4.550 0.001 0.000 0.291 11 Y C 2.321 178.232 175.900 0.018 0.000 1.129 11 Y CA 0.937 59.027 58.100 -0.016 0.000 1.161 11 Y CB -1.281 37.175 38.460 -0.006 0.000 0.997 11 Y HN -0.175 nan 8.280 nan 0.000 0.522 12 L N -1.061 120.268 121.223 0.176 0.000 2.141 12 L HA -0.184 4.156 4.340 0.001 0.000 0.209 12 L C 2.270 179.272 176.870 0.222 0.000 1.094 12 L CA 0.565 55.518 54.840 0.189 0.000 0.763 12 L CB -0.500 41.695 42.059 0.227 0.000 0.908 12 L HN 0.257 nan 8.230 nan 0.000 0.437 13 L N 0.126 121.405 121.223 0.093 0.000 2.027 13 L HA -0.159 4.181 4.340 0.001 0.000 0.206 13 L C 2.700 179.665 176.870 0.159 0.000 1.074 13 L CA 1.732 56.657 54.840 0.142 0.000 0.745 13 L CB -0.545 41.433 42.059 -0.135 0.000 0.898 13 L HN 0.075 nan 8.230 nan 0.000 0.433 14 R N -1.087 119.442 120.500 0.049 0.000 2.096 14 R HA -0.100 4.240 4.340 0.001 0.000 0.235 14 R C 2.248 178.652 176.300 0.174 0.000 1.127 14 R CA 1.376 57.514 56.100 0.064 0.000 0.968 14 R CB -0.372 29.898 30.300 -0.050 0.000 0.861 14 R HN 0.398 nan 8.270 nan 0.000 0.440 15 S N 1.161 116.962 115.700 0.169 0.000 2.356 15 S HA -0.090 4.380 4.470 0.001 0.000 0.223 15 S C 1.930 176.679 174.600 0.247 0.000 1.032 15 S CA 1.059 59.372 58.200 0.187 0.000 1.005 15 S CB -0.127 63.167 63.200 0.156 0.000 0.867 15 S HN 0.208 nan 8.310 nan 0.000 0.449 16 L N -0.357 121.026 121.223 0.266 0.000 2.156 16 L HA -0.061 4.280 4.340 0.001 0.000 0.208 16 L C 2.277 179.373 176.870 0.377 0.000 1.095 16 L CA 1.123 56.154 54.840 0.318 0.000 0.770 16 L CB -0.456 41.764 42.059 0.268 0.000 0.914 16 L HN 0.320 nan 8.230 nan 0.000 0.439 17 Y N 1.138 121.559 120.300 0.203 0.000 2.145 17 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 17 Y C 2.280 178.257 175.900 0.128 0.000 1.145 17 Y CA 1.884 60.070 58.100 0.143 0.000 1.148 17 Y CB -0.097 38.409 38.460 0.078 0.000 0.981 17 Y HN 0.208 nan 8.280 nan 0.000 0.507 18 D N -0.820 119.738 120.400 0.263 0.000 2.144 18 D HA -0.216 4.424 4.640 0.001 0.000 0.199 18 D C 1.741 178.095 176.300 0.089 0.000 0.984 18 D CA 1.368 55.455 54.000 0.146 0.000 0.834 18 D CB -0.875 40.033 40.800 0.180 0.000 0.955 18 D HN 0.597 nan 8.370 nan 0.000 0.465 19 W N 1.599 122.912 121.300 0.021 0.000 2.355 19 W HA -0.113 4.548 4.660 0.001 0.000 0.309 19 W C 2.020 178.536 176.519 -0.005 0.000 1.206 19 W CA 1.129 58.484 57.345 0.017 0.000 1.284 19 W CB -0.537 28.957 29.460 0.057 0.000 1.145 19 W HN -0.102 nan 8.180 nan 0.000 0.502 20 L N -0.196 121.051 121.223 0.039 0.000 1.989 20 L HA -0.300 4.040 4.340 0.001 0.000 0.211 20 L C 2.376 179.052 176.870 -0.322 0.000 1.071 20 L CA 1.743 56.502 54.840 -0.135 0.000 0.749 20 L CB -1.513 40.573 42.059 0.046 0.000 0.890 20 L HN -0.130 nan 8.230 nan 0.000 0.431 21 V N -0.238 119.475 119.914 -0.335 0.000 2.287 21 V HA -0.317 3.803 4.120 0.001 0.000 0.248 21 V C 2.014 177.921 176.094 -0.312 0.000 1.053 21 V CA 2.020 64.119 62.300 -0.335 0.000 1.027 21 V CB -0.588 31.022 31.823 -0.356 0.000 0.646 21 V HN 0.447 nan 8.190 nan 0.000 0.447 22 D N 0.056 120.278 120.400 -0.297 0.000 2.263 22 D HA -0.100 4.541 4.640 0.001 0.000 0.208 22 D C 1.618 177.666 176.300 -0.419 0.000 0.971 22 D CA 0.859 54.689 54.000 -0.284 0.000 0.867 22 D CB -0.311 40.368 40.800 -0.202 0.000 0.929 22 D HN 0.434 nan 8.370 nan 0.000 0.492 23 N N -0.073 118.236 118.700 -0.653 0.000 2.251 23 N HA 0.012 4.753 4.740 0.001 0.000 0.217 23 N C -0.309 174.611 175.510 -0.983 0.000 1.124 23 N CA 0.079 52.581 53.050 -0.912 0.000 0.843 23 N CB 0.698 38.348 38.487 -1.394 0.000 1.024 23 N HN -0.183 nan 8.380 nan 0.000 0.501 24 S N 0.084 115.427 115.700 -0.595 0.000 3.635 24 S HA -0.180 4.290 4.470 0.001 0.000 0.328 24 S C 0.020 174.426 174.600 -0.323 0.000 1.135 24 S CA 0.597 58.551 58.200 -0.409 0.000 0.942 24 S CB -2.011 60.983 63.200 -0.343 0.000 0.930 24 S HN 0.386 nan 8.310 nan 0.000 0.512 25 F N 0.729 120.518 119.950 -0.267 0.000 2.399 25 F HA 0.383 4.910 4.527 0.001 0.000 0.328 25 F C 1.129 176.787 175.800 -0.236 0.000 1.084 25 F CA -1.053 56.801 58.000 -0.243 0.000 1.053 25 F CB 1.186 40.026 39.000 -0.267 0.000 1.209 25 F HN -0.113 nan 8.300 nan 0.000 0.502 26 T N 3.633 118.178 114.554 -0.016 0.000 2.728 26 T HA 0.224 4.574 4.350 0.001 0.000 0.296 26 T C -2.601 172.011 174.700 -0.147 0.000 0.940 26 T CA -1.478 60.556 62.100 -0.110 0.000 1.013 26 T CB 0.727 69.499 68.868 -0.160 0.000 0.912 26 T HN 0.119 nan 8.240 nan 0.000 0.484 27 P HA 0.186 nan 4.420 nan 0.000 0.270 27 P C -1.037 176.342 177.300 0.132 0.000 1.242 27 P CA -0.293 62.789 63.100 -0.030 0.000 0.768 27 P CB 0.103 31.750 31.700 -0.089 0.000 0.820 28 Y N 3.183 123.293 120.300 -0.316 0.000 2.335 28 Y HA 0.472 5.022 4.550 0.001 0.000 0.338 28 Y C 0.007 175.691 175.900 -0.360 0.000 0.977 28 Y CA -1.395 56.449 58.100 -0.427 0.000 1.114 28 Y CB 1.504 39.475 38.460 -0.815 0.000 1.182 28 Y HN 0.207 nan 8.280 nan 0.000 0.463 29 L N 4.511 125.704 121.223 -0.051 0.000 2.313 29 L HA 0.649 4.990 4.340 0.001 0.000 0.283 29 L C -1.104 175.801 176.870 0.058 0.000 1.013 29 L CA -0.601 54.263 54.840 0.041 0.000 0.816 29 L CB 1.245 43.360 42.059 0.094 0.000 1.236 29 L HN 0.337 nan 8.230 nan 0.000 0.419 30 V N 6.025 126.011 119.914 0.121 0.000 2.461 30 V HA 0.447 4.567 4.120 0.001 0.000 0.275 30 V C -0.147 176.008 176.094 0.102 0.000 1.047 30 V CA -0.453 61.926 62.300 0.131 0.000 0.955 30 V CB 1.320 33.242 31.823 0.165 0.000 0.988 30 V HN 0.538 nan 8.190 nan 0.000 0.471 31 V N 3.596 123.557 119.914 0.078 0.000 2.588 31 V HA 0.346 4.466 4.120 0.001 0.000 0.304 31 V C -0.367 175.757 176.094 0.049 0.000 1.042 31 V CA -0.746 61.584 62.300 0.050 0.000 0.877 31 V CB 2.169 34.018 31.823 0.044 0.000 0.996 31 V HN 0.927 nan 8.190 nan 0.000 0.425 32 D N 3.860 124.281 120.400 0.035 0.000 2.374 32 D HA 0.321 4.962 4.640 0.001 0.000 0.240 32 D C 0.979 177.331 176.300 0.086 0.000 1.229 32 D CA 0.149 54.189 54.000 0.067 0.000 0.895 32 D CB 1.585 42.437 40.800 0.086 0.000 1.046 32 D HN 0.630 nan 8.370 nan 0.000 0.498 33 A N 2.985 125.850 122.820 0.074 0.000 2.172 33 A HA -0.093 4.227 4.320 0.001 0.000 0.216 33 A C 1.927 179.560 177.584 0.082 0.000 1.154 33 A CA 1.493 53.571 52.037 0.069 0.000 0.701 33 A CB -0.544 18.486 19.000 0.050 0.000 0.789 33 A HN 0.626 nan 8.150 nan 0.000 0.465 34 T N -4.378 110.233 114.554 0.095 0.000 3.100 34 T HA 0.085 4.435 4.350 0.001 0.000 0.253 34 T C 0.555 175.318 174.700 0.106 0.000 1.118 34 T CA -0.185 61.963 62.100 0.081 0.000 1.058 34 T CB -0.531 68.376 68.868 0.064 0.000 0.953 34 T HN 0.314 nan 8.240 nan 0.000 0.515 35 Y N 1.819 122.129 120.300 0.017 0.000 2.480 35 Y HA 0.378 4.929 4.550 0.001 0.000 0.338 35 Y C 0.413 176.326 175.900 0.023 0.000 1.220 35 Y CA -1.677 56.434 58.100 0.018 0.000 1.430 35 Y CB 0.413 38.877 38.460 0.007 0.000 1.311 35 Y HN 0.176 nan 8.280 nan 0.000 0.575 36 L N 5.920 126.964 121.223 -0.300 0.000 2.559 36 L HA 0.245 4.586 4.340 0.001 0.000 0.274 36 L C 1.012 177.933 176.870 0.086 0.000 1.205 36 L CA 1.481 56.239 54.840 -0.135 0.000 0.907 36 L CB -0.043 41.864 42.059 -0.252 0.000 1.153 36 L HN 0.936 nan 8.230 nan 0.000 0.490 37 G N 2.991 111.848 108.800 0.095 0.000 2.175 37 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 37 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 37 G C 0.167 175.200 174.900 0.223 0.000 0.982 37 G CA -0.031 45.164 45.100 0.160 0.000 0.641 37 G HN 0.729 nan 8.290 nan 0.000 0.527 38 V N 1.670 121.692 119.914 0.178 0.000 2.521 38 V HA 0.413 4.533 4.120 0.001 0.000 0.286 38 V C 0.409 176.556 176.094 0.089 0.000 1.034 38 V CA -0.117 62.265 62.300 0.137 0.000 1.045 38 V CB 1.532 33.421 31.823 0.110 0.000 0.974 38 V HN 0.411 nan 8.190 nan 0.000 0.480 39 N N 5.005 123.756 118.700 0.085 0.000 2.626 39 N HA 0.496 5.237 4.740 0.001 0.000 0.249 39 N C -0.929 174.551 175.510 -0.050 0.000 1.021 39 N CA -0.201 52.858 53.050 0.015 0.000 0.886 39 N CB 1.615 40.111 38.487 0.016 0.000 1.149 39 N HN 0.558 nan 8.380 nan 0.000 0.517 40 V N 1.268 121.137 119.914 -0.075 0.000 3.160 40 V HA 0.768 4.889 4.120 0.001 0.000 0.310 40 V C -2.667 173.317 176.094 -0.183 0.000 1.181 40 V CA -2.282 59.931 62.300 -0.145 0.000 1.047 40 V CB 1.442 33.212 31.823 -0.089 0.000 1.068 40 V HN 0.267 nan 8.190 nan 0.000 0.441 41 P HA 0.211 nan 4.420 nan 0.000 0.268 41 P C 1.051 178.315 177.300 -0.061 0.000 1.282 41 P CA 0.233 63.163 63.100 -0.284 0.000 0.880 41 P CB 0.800 32.072 31.700 -0.713 0.000 0.971 42 V N 2.075 121.966 119.914 -0.038 0.000 2.568 42 V HA -0.296 3.825 4.120 0.001 0.000 0.253 42 V C 1.332 177.423 176.094 -0.004 0.000 1.072 42 V CA 1.767 64.061 62.300 -0.010 0.000 1.084 42 V CB -1.148 30.663 31.823 -0.020 0.000 0.676 42 V HN 0.297 nan 8.190 nan 0.000 0.469 43 E N -0.139 120.052 120.200 -0.014 0.000 2.338 43 E HA -0.086 4.264 4.350 0.001 0.000 0.197 43 E C 1.471 177.905 176.600 -0.276 0.000 1.007 43 E CA 1.389 57.701 56.400 -0.147 0.000 0.849 43 E CB -0.507 29.055 29.700 -0.230 0.000 0.774 43 E HN 0.854 nan 8.360 nan 0.000 0.506 44 Y N -0.374 119.905 120.300 -0.034 0.000 2.458 44 Y HA 0.210 4.761 4.550 0.001 0.000 0.256 44 Y C 0.261 176.171 175.900 0.016 0.000 1.159 44 Y CA -0.462 57.648 58.100 0.016 0.000 1.261 44 Y CB 0.633 39.131 38.460 0.063 0.000 1.119 44 Y HN -0.190 nan 8.280 nan 0.000 0.524 45 V N 2.100 122.072 119.914 0.096 0.000 2.530 45 V HA 0.143 4.263 4.120 0.001 0.000 0.282 45 V C -0.010 176.110 176.094 0.044 0.000 1.048 45 V CA -0.689 61.652 62.300 0.068 0.000 0.997 45 V CB 1.046 32.894 31.823 0.042 0.000 0.987 45 V HN 0.112 nan 8.190 nan 0.000 0.477 46 K N 3.533 123.965 120.400 0.053 0.000 2.450 46 K HA 0.323 4.644 4.320 0.001 0.000 0.257 46 K C -0.572 176.051 176.600 0.038 0.000 0.953 46 K CA -0.597 55.713 56.287 0.039 0.000 0.844 46 K CB 1.165 33.693 32.500 0.047 0.000 1.103 46 K HN 0.718 nan 8.250 nan 0.000 0.429 47 D N 2.115 122.532 120.400 0.028 0.000 2.772 47 D HA -0.174 4.467 4.640 0.001 0.000 0.233 47 D C 0.673 176.994 176.300 0.034 0.000 1.143 47 D CA 1.671 55.687 54.000 0.028 0.000 0.700 47 D CB -0.838 39.979 40.800 0.029 0.000 1.076 47 D HN 1.130 nan 8.370 nan 0.000 0.430 48 G N 0.045 108.867 108.800 0.035 0.000 2.153 48 G HA2 -0.339 3.621 3.960 0.001 0.000 0.252 48 G HA3 -0.339 3.621 3.960 0.001 0.000 0.252 48 G C 0.087 175.018 174.900 0.052 0.000 0.994 48 G CA 0.985 46.110 45.100 0.042 0.000 0.698 48 G HN 0.653 nan 8.290 nan 0.000 0.521 49 Q N -0.922 118.910 119.800 0.055 0.000 2.421 49 Q HA 0.812 5.152 4.340 0.001 0.000 0.280 49 Q C -1.284 174.759 176.000 0.071 0.000 1.085 49 Q CA -1.087 54.754 55.803 0.063 0.000 0.807 49 Q CB 2.203 30.979 28.738 0.063 0.000 1.405 49 Q HN 0.576 nan 8.270 nan 0.000 0.419 50 I N 2.155 122.770 120.570 0.075 0.000 2.752 50 I HA 0.481 4.651 4.170 0.001 0.000 0.295 50 I C -1.645 174.517 176.117 0.075 0.000 1.219 50 I CA -0.953 60.399 61.300 0.086 0.000 1.030 50 I CB 2.224 40.279 38.000 0.091 0.000 1.259 50 I HN 0.477 nan 8.210 nan 0.000 0.423 51 V N 7.528 127.474 119.914 0.053 0.000 2.398 51 V HA 0.474 4.594 4.120 0.001 0.000 0.286 51 V C -0.199 175.819 176.094 -0.125 0.000 1.026 51 V CA -0.460 61.825 62.300 -0.025 0.000 0.868 51 V CB 1.450 33.255 31.823 -0.030 0.000 0.982 51 V HN 0.472 nan 8.190 nan 0.000 0.443 52 L N 4.001 125.145 121.223 -0.131 0.000 2.329 52 L HA 0.549 4.889 4.340 0.001 0.000 0.279 52 L C 0.089 176.793 176.870 -0.278 0.000 1.014 52 L CA -0.621 54.157 54.840 -0.103 0.000 0.814 52 L CB 1.803 43.958 42.059 0.159 0.000 1.257 52 L HN 0.540 nan 8.230 nan 0.000 0.424 53 N N 3.492 122.005 118.700 -0.311 0.000 2.401 53 N HA 0.194 4.934 4.740 0.001 0.000 0.255 53 N C -0.031 175.392 175.510 -0.146 0.000 1.110 53 N CA -0.022 52.917 53.050 -0.186 0.000 0.949 53 N CB 0.940 39.363 38.487 -0.106 0.000 1.110 53 N HN 0.603 nan 8.380 nan 0.000 0.490 54 L N 1.924 123.106 121.223 -0.069 0.000 2.741 54 L HA 0.132 4.472 4.340 0.001 0.000 0.237 54 L C 0.999 177.884 176.870 0.024 0.000 1.178 54 L CA -0.317 54.441 54.840 -0.136 0.000 0.973 54 L CB -0.482 41.584 42.059 0.012 0.000 1.255 54 L HN 0.462 nan 8.230 nan 0.000 0.498 55 S N -0.243 115.456 115.700 -0.002 0.000 2.576 55 S HA 0.242 4.713 4.470 0.001 0.000 0.272 55 S C 1.475 176.074 174.600 -0.002 0.000 1.352 55 S CA 0.026 58.225 58.200 -0.001 0.000 1.021 55 S CB 1.739 64.926 63.200 -0.021 0.000 0.887 55 S HN 0.225 nan 8.310 nan 0.000 0.542 56 A N 1.767 124.596 122.820 0.016 0.000 1.972 56 A HA -0.030 4.290 4.320 0.001 0.000 0.219 56 A C 2.454 180.032 177.584 -0.010 0.000 1.169 56 A CA 1.738 53.783 52.037 0.014 0.000 0.635 56 A CB -1.500 17.512 19.000 0.021 0.000 0.810 56 A HN 1.329 nan 8.150 nan 0.000 0.446 57 S N -0.503 115.185 115.700 -0.019 0.000 2.428 57 S HA 0.238 4.708 4.470 0.001 0.000 0.230 57 S C 1.763 176.346 174.600 -0.028 0.000 1.014 57 S CA 0.967 59.155 58.200 -0.020 0.000 0.957 57 S CB -0.281 62.906 63.200 -0.022 0.000 0.784 57 S HN 0.835 nan 8.310 nan 0.000 0.499 58 A N 1.347 124.142 122.820 -0.043 0.000 2.238 58 A HA 0.384 4.705 4.320 0.001 0.000 0.210 58 A C 1.195 178.740 177.584 -0.065 0.000 1.179 58 A CA 0.582 52.581 52.037 -0.064 0.000 0.827 58 A CB -0.337 18.615 19.000 -0.079 0.000 0.856 58 A HN 0.672 nan 8.150 nan 0.000 0.488 59 T N -3.721 110.793 114.554 -0.066 0.000 2.930 59 T HA 0.661 5.011 4.350 0.001 0.000 0.290 59 T C -0.109 174.614 174.700 0.038 0.000 1.052 59 T CA -0.202 61.875 62.100 -0.038 0.000 1.017 59 T CB 1.816 70.502 68.868 -0.303 0.000 1.137 59 T HN 0.589 nan 8.240 nan 0.000 0.511 60 G N 0.433 109.313 108.800 0.132 0.000 2.566 60 G HA2 0.518 4.478 3.960 0.001 0.000 0.311 60 G HA3 0.518 4.478 3.960 0.001 0.000 0.311 60 G C -0.265 174.720 174.900 0.141 0.000 1.322 60 G CA -1.006 44.158 45.100 0.108 0.000 0.969 60 G HN 0.853 nan 8.290 nan 0.000 0.490 61 N N -0.694 118.063 118.700 0.095 0.000 2.714 61 N HA -0.167 4.573 4.740 0.001 0.000 0.252 61 N C 0.030 175.620 175.510 0.133 0.000 1.014 61 N CA 0.394 53.503 53.050 0.098 0.000 0.735 61 N CB -0.679 37.867 38.487 0.099 0.000 0.924 61 N HN 0.541 nan 8.380 nan 0.000 0.540 62 L N 0.903 122.182 121.223 0.094 0.000 2.462 62 L HA 0.067 4.407 4.340 0.001 0.000 0.272 62 L C 0.396 177.283 176.870 0.028 0.000 1.166 62 L CA 0.786 55.669 54.840 0.070 0.000 0.880 62 L CB 0.442 42.451 42.059 -0.084 0.000 1.142 62 L HN 0.127 nan 8.230 nan 0.000 0.473 63 Q N 6.071 125.914 119.800 0.072 0.000 2.310 63 Q HA 0.489 4.829 4.340 0.001 0.000 0.270 63 Q C -1.281 174.673 176.000 -0.077 0.000 1.025 63 Q CA -0.457 55.348 55.803 0.004 0.000 0.772 63 Q CB 2.092 30.886 28.738 0.094 0.000 1.253 63 Q HN 0.628 nan 8.270 nan 0.000 0.450 64 L N 3.126 124.236 121.223 -0.188 0.000 2.435 64 L HA 0.353 4.693 4.340 0.001 0.000 0.253 64 L C 0.297 176.983 176.870 -0.305 0.000 1.087 64 L CA -0.490 54.200 54.840 -0.249 0.000 0.950 64 L CB 0.496 42.375 42.059 -0.299 0.000 1.304 64 L HN 0.658 nan 8.230 nan 0.000 0.453 65 T N -3.242 111.059 114.554 -0.422 0.000 2.897 65 T HA 0.272 4.622 4.350 0.001 0.000 0.278 65 T C 1.061 175.506 174.700 -0.426 0.000 0.981 65 T CA -0.657 61.155 62.100 -0.480 0.000 0.973 65 T CB 1.444 69.869 68.868 -0.738 0.000 1.092 65 T HN 0.233 nan 8.240 nan 0.000 0.543 66 N N 0.770 119.260 118.700 -0.349 0.000 2.166 66 N HA -0.069 4.672 4.740 0.001 0.000 0.186 66 N C 1.197 176.617 175.510 -0.150 0.000 1.019 66 N CA 1.292 54.200 53.050 -0.237 0.000 0.856 66 N CB -0.301 38.105 38.487 -0.135 0.000 0.993 66 N HN 0.626 nan 8.380 nan 0.000 0.426 67 D N -0.979 119.309 120.400 -0.187 0.000 2.346 67 D HA 0.086 4.726 4.640 0.001 0.000 0.206 67 D C 0.117 176.446 176.300 0.048 0.000 1.001 67 D CA 0.334 54.332 54.000 -0.002 0.000 0.871 67 D CB 0.465 41.362 40.800 0.161 0.000 0.943 67 D HN 0.296 nan 8.370 nan 0.000 0.518 68 F N -1.136 118.740 119.950 -0.123 0.000 2.770 68 F HA 0.499 5.026 4.527 0.001 0.000 0.313 68 F C -1.929 173.742 175.800 -0.216 0.000 1.154 68 F CA -1.572 56.275 58.000 -0.254 0.000 0.923 68 F CB 0.499 39.242 39.000 -0.427 0.000 1.301 68 F HN -0.413 nan 8.300 nan 0.000 0.449 69 I N 2.007 122.611 120.570 0.055 0.000 2.404 69 I HA 0.592 4.762 4.170 0.001 0.000 0.293 69 I C -0.674 175.571 176.117 0.213 0.000 0.992 69 I CA -0.285 61.070 61.300 0.091 0.000 1.149 69 I CB 1.847 39.883 38.000 0.061 0.000 1.315 69 I HN 0.752 nan 8.210 nan 0.000 0.446 70 Q N 6.656 126.657 119.800 0.335 0.000 2.345 70 Q HA 0.785 5.126 4.340 0.001 0.000 0.275 70 Q C -1.775 174.443 176.000 0.364 0.000 1.063 70 Q CA -0.608 55.358 55.803 0.273 0.000 0.819 70 Q CB 2.488 31.451 28.738 0.375 0.000 1.356 70 Q HN 0.564 nan 8.270 nan 0.000 0.418 71 F N -0.128 119.876 119.950 0.090 0.000 3.032 71 F HA 0.454 4.982 4.527 0.001 0.000 0.331 71 F C -2.108 173.734 175.800 0.069 0.000 1.125 71 F CA -1.210 56.829 58.000 0.066 0.000 0.873 71 F CB 0.605 39.630 39.000 0.042 0.000 1.374 71 F HN 0.600 nan 8.300 nan 0.000 0.452 72 N N 1.783 120.644 118.700 0.269 0.000 2.335 72 N HA 0.853 5.593 4.740 0.001 0.000 0.304 72 N C -1.492 174.215 175.510 0.328 0.000 1.135 72 N CA -0.498 52.646 53.050 0.156 0.000 0.817 72 N CB 2.644 41.191 38.487 0.099 0.000 1.294 72 N HN 1.304 nan 8.380 nan 0.000 0.497 73 A N 0.892 123.862 122.820 0.251 0.000 2.610 73 A HA 0.550 4.870 4.320 0.001 0.000 0.291 73 A C -1.167 176.480 177.584 0.106 0.000 1.086 73 A CA -0.879 51.270 52.037 0.187 0.000 0.677 73 A CB 1.457 20.610 19.000 0.256 0.000 1.278 73 A HN 0.664 nan 8.150 nan 0.000 0.414 74 R N -0.037 120.429 120.500 -0.057 0.000 2.312 74 R HA 0.561 4.902 4.340 0.001 0.000 0.311 74 R C -1.785 174.360 176.300 -0.259 0.000 1.004 74 R CA -0.029 56.046 56.100 -0.043 0.000 0.902 74 R CB 0.878 31.157 30.300 -0.034 0.000 1.073 74 R HN 0.489 nan 8.270 nan 0.000 0.457 75 F N 2.378 122.277 119.950 -0.085 0.000 2.382 75 F HA 0.270 4.797 4.527 0.001 0.000 0.361 75 F C 0.337 176.130 175.800 -0.012 0.000 1.109 75 F CA -0.853 57.046 58.000 -0.169 0.000 1.031 75 F CB 1.413 40.192 39.000 -0.369 0.000 1.234 75 F HN 0.467 nan 8.300 nan 0.000 0.445 76 K N 2.282 122.750 120.400 0.114 0.000 3.077 76 K HA -0.240 4.080 4.320 0.001 0.000 0.264 76 K C 1.014 177.672 176.600 0.097 0.000 1.008 76 K CA 0.664 57.031 56.287 0.133 0.000 0.740 76 K CB -1.398 31.233 32.500 0.218 0.000 1.273 76 K HN 1.177 nan 8.250 nan 0.000 0.477 77 G N -1.494 107.341 108.800 0.059 0.000 2.358 77 G HA2 -0.322 3.639 3.960 0.001 0.000 0.224 77 G HA3 -0.322 3.639 3.960 0.001 0.000 0.224 77 G C 0.177 175.114 174.900 0.061 0.000 1.073 77 G CA -0.082 45.048 45.100 0.050 0.000 0.635 77 G HN 0.270 nan 8.290 nan 0.000 0.509 78 V N 2.199 122.169 119.914 0.093 0.000 2.508 78 V HA 0.560 4.680 4.120 0.001 0.000 0.281 78 V C 1.055 177.219 176.094 0.116 0.000 1.041 78 V CA 0.544 62.901 62.300 0.094 0.000 1.016 78 V CB 1.472 33.355 31.823 0.100 0.000 0.984 78 V HN 0.606 nan 8.190 nan 0.000 0.478 79 S N 6.691 122.442 115.700 0.084 0.000 2.430 79 S HA 0.300 4.770 4.470 0.001 0.000 0.282 79 S C 0.061 174.716 174.600 0.092 0.000 1.186 79 S CA -0.698 57.556 58.200 0.091 0.000 1.060 79 S CB -0.322 62.914 63.200 0.060 0.000 0.966 79 S HN 0.629 nan 8.310 nan 0.000 0.501 80 R N 3.054 123.639 120.500 0.142 0.000 2.668 80 R HA 0.447 4.788 4.340 0.001 0.000 0.279 80 R C -0.466 175.844 176.300 0.017 0.000 0.976 80 R CA -0.865 55.273 56.100 0.063 0.000 0.978 80 R CB 0.923 31.230 30.300 0.013 0.000 1.133 80 R HN 0.610 nan 8.270 nan 0.000 0.484 81 E N 1.539 121.706 120.200 -0.054 0.000 2.156 81 E HA 0.367 4.718 4.350 0.001 0.000 0.279 81 E C -1.215 175.278 176.600 -0.178 0.000 0.965 81 E CA -0.554 55.788 56.400 -0.097 0.000 0.789 81 E CB 0.709 30.367 29.700 -0.070 0.000 1.098 81 E HN 0.274 nan 8.360 nan 0.000 0.397 82 L N 4.555 125.579 121.223 -0.332 0.000 2.346 82 L HA 0.511 4.852 4.340 0.001 0.000 0.274 82 L C -1.189 175.532 176.870 -0.249 0.000 1.007 82 L CA -0.886 53.718 54.840 -0.393 0.000 0.818 82 L CB 1.421 43.033 42.059 -0.746 0.000 1.284 82 L HN 0.553 nan 8.230 nan 0.000 0.424 83 Y N 3.388 123.539 120.300 -0.248 0.000 2.332 83 Y HA 0.710 5.260 4.550 0.001 0.000 0.325 83 Y C -1.439 174.408 175.900 -0.089 0.000 1.054 83 Y CA -0.854 57.142 58.100 -0.173 0.000 1.119 83 Y CB 1.219 39.554 38.460 -0.208 0.000 1.168 83 Y HN 0.453 nan 8.280 nan 0.000 0.439 84 I N 9.190 129.470 120.570 -0.484 0.000 2.411 84 I HA 0.430 4.600 4.170 0.001 0.000 0.284 84 I C -2.508 173.369 176.117 -0.400 0.000 1.012 84 I CA -2.393 58.717 61.300 -0.318 0.000 1.119 84 I CB 1.576 39.499 38.000 -0.128 0.000 1.261 84 I HN 0.472 nan 8.210 nan 0.000 0.448 85 P HA 0.097 nan 4.420 nan 0.000 0.268 85 P C 0.874 178.008 177.300 -0.277 0.000 1.205 85 P CA -0.321 62.681 63.100 -0.163 0.000 0.771 85 P CB 0.587 32.345 31.700 0.096 0.000 0.858 86 M N 3.916 123.373 119.600 -0.238 0.000 2.195 86 M HA -0.110 4.371 4.480 0.001 0.000 0.260 86 M C 1.813 177.607 176.300 -0.843 0.000 1.066 86 M CA 2.131 57.183 55.300 -0.412 0.000 1.089 86 M CB -1.460 30.990 32.600 -0.249 0.000 1.377 86 M HN 0.478 nan 8.290 nan 0.000 0.411 87 G N -1.408 106.769 108.800 -1.039 0.000 2.509 87 G HA2 0.043 4.003 3.960 0.001 0.000 0.218 87 G HA3 0.043 4.003 3.960 0.001 0.000 0.218 87 G C 1.362 175.453 174.900 -1.348 0.000 1.124 87 G CA 0.721 44.960 45.100 -1.435 0.000 0.776 87 G HN 0.649 nan 8.290 nan 0.000 0.547 88 A N -0.059 122.063 122.820 -1.164 0.000 2.178 88 A HA 0.687 5.007 4.320 0.001 0.000 0.211 88 A C 1.563 178.965 177.584 -0.302 0.000 1.157 88 A CA 0.788 52.403 52.037 -0.703 0.000 0.780 88 A CB -0.010 18.750 19.000 -0.400 0.000 0.828 88 A HN 0.612 nan 8.150 nan 0.000 0.476 89 A N 0.319 122.966 122.820 -0.288 0.000 2.350 89 A HA 0.566 4.887 4.320 0.001 0.000 0.293 89 A C 0.877 178.549 177.584 0.147 0.000 1.231 89 A CA -0.343 51.665 52.037 -0.049 0.000 0.883 89 A CB -0.135 18.808 19.000 -0.094 0.000 1.133 89 A HN 0.409 nan 8.150 nan 0.000 0.533 90 L N 1.464 122.805 121.223 0.198 0.000 2.253 90 L HA 0.381 4.721 4.340 0.001 0.000 0.205 90 L C 1.114 178.059 176.870 0.125 0.000 1.078 90 L CA 1.020 55.988 54.840 0.213 0.000 0.805 90 L CB -0.301 41.815 42.059 0.094 0.000 0.963 90 L HN 0.770 nan 8.230 nan 0.000 0.459 91 A N -0.288 122.543 122.820 0.018 0.000 2.586 91 A HA 0.700 5.021 4.320 0.001 0.000 0.290 91 A C -1.771 175.769 177.584 -0.073 0.000 1.086 91 A CA -0.353 51.473 52.037 -0.351 0.000 0.665 91 A CB 1.962 20.875 19.000 -0.146 0.000 1.279 91 A HN -0.007 nan 8.150 nan 0.000 0.423 92 I N 0.501 121.006 120.570 -0.109 0.000 2.656 92 I HA 0.761 4.932 4.170 0.001 0.000 0.292 92 I C -1.626 174.585 176.117 0.158 0.000 1.144 92 I CA -0.694 60.653 61.300 0.079 0.000 1.038 92 I CB 1.997 40.114 38.000 0.195 0.000 1.244 92 I HN 1.025 nan 8.210 nan 0.000 0.420 93 Y N 5.078 125.420 120.300 0.071 0.000 2.725 93 Y HA 0.832 5.383 4.550 0.001 0.000 0.333 93 Y C -1.111 174.782 175.900 -0.011 0.000 1.242 93 Y CA -1.244 56.874 58.100 0.031 0.000 1.059 93 Y CB 0.691 39.139 38.460 -0.019 0.000 1.306 93 Y HN 0.581 nan 8.280 nan 0.000 0.454 94 A N 2.591 125.463 122.820 0.085 0.000 2.362 94 A HA 0.377 4.697 4.320 0.001 0.000 0.276 94 A C 1.306 178.767 177.584 -0.206 0.000 1.153 94 A CA -0.489 51.423 52.037 -0.208 0.000 0.813 94 A CB 0.655 19.254 19.000 -0.668 0.000 1.081 94 A HN 0.879 nan 8.150 nan 0.000 0.507 95 R N 1.403 121.599 120.500 -0.506 0.000 2.091 95 R HA -0.180 4.160 4.340 0.001 0.000 0.238 95 R C 1.153 177.277 176.300 -0.293 0.000 1.136 95 R CA 2.343 58.047 56.100 -0.661 0.000 0.959 95 R CB -0.212 29.415 30.300 -1.122 0.000 0.856 95 R HN 0.893 nan 8.270 nan 0.000 0.437 96 E N 0.752 120.785 120.200 -0.280 0.000 2.023 96 E HA -0.193 4.158 4.350 0.001 0.000 0.196 96 E C 1.453 177.938 176.600 -0.192 0.000 1.003 96 E CA 2.173 58.456 56.400 -0.195 0.000 0.809 96 E CB -0.206 29.411 29.700 -0.138 0.000 0.755 96 E HN 0.689 nan 8.360 nan 0.000 0.449 97 N N -2.316 116.202 118.700 -0.303 0.000 2.171 97 N HA 0.180 4.920 4.740 0.001 0.000 0.212 97 N C 0.922 176.335 175.510 -0.161 0.000 1.184 97 N CA 0.557 53.481 53.050 -0.211 0.000 0.888 97 N CB 0.981 39.333 38.487 -0.226 0.000 1.038 97 N HN 0.209 nan 8.380 nan 0.000 0.517 98 G N -0.180 108.548 108.800 -0.120 0.000 2.184 98 G HA2 -0.307 3.654 3.960 0.001 0.000 0.264 98 G HA3 -0.307 3.654 3.960 0.001 0.000 0.264 98 G C -0.473 174.381 174.900 -0.076 0.000 0.975 98 G CA 0.309 45.350 45.100 -0.098 0.000 0.642 98 G HN 0.592 nan 8.290 nan 0.000 0.536 99 D N 0.603 120.968 120.400 -0.059 0.000 2.382 99 D HA 0.571 5.211 4.640 0.001 0.000 0.245 99 D C 0.979 177.358 176.300 0.131 0.000 1.120 99 D CA 1.684 55.697 54.000 0.022 0.000 0.890 99 D CB 0.739 41.596 40.800 0.094 0.000 1.201 99 D HN 0.954 nan 8.370 nan 0.000 0.433 100 G N 0.935 109.768 108.800 0.055 0.000 2.600 100 G HA2 0.579 4.539 3.960 0.001 0.000 0.103 100 G HA3 0.579 4.539 3.960 0.001 0.000 0.103 100 G C -1.609 173.250 174.900 -0.069 0.000 1.090 100 G CA 0.205 45.341 45.100 0.060 0.000 1.090 100 G HN 0.908 nan 8.290 nan 0.000 0.500 101 A N -0.810 121.951 122.820 -0.099 0.000 2.605 101 A HA 0.747 5.068 4.320 0.001 0.000 0.294 101 A C -1.068 176.302 177.584 -0.357 0.000 1.062 101 A CA 0.124 52.046 52.037 -0.191 0.000 0.682 101 A CB 1.471 20.372 19.000 -0.166 0.000 1.278 101 A HN 1.480 nan 8.150 nan 0.000 0.410 102 M N 2.093 121.517 119.600 -0.293 0.000 2.268 102 M HA 0.664 5.145 4.480 0.001 0.000 0.344 102 M C -1.555 174.579 176.300 -0.277 0.000 1.106 102 M CA -0.501 54.606 55.300 -0.321 0.000 1.010 102 M CB 0.392 32.910 32.600 -0.137 0.000 1.649 102 M HN 0.609 nan 8.290 nan 0.000 0.443 103 F N 2.870 122.844 119.950 0.039 0.000 2.471 103 F HA 0.189 4.716 4.527 0.001 0.000 0.353 103 F C 1.013 176.842 175.800 0.048 0.000 1.113 103 F CA -0.525 57.501 58.000 0.043 0.000 1.262 103 F CB 0.403 39.425 39.000 0.038 0.000 1.146 103 F HN 0.464 nan 8.300 nan 0.000 0.578 104 E N 3.894 124.244 120.200 0.251 0.000 2.366 104 E HA 0.155 4.506 4.350 0.001 0.000 0.266 104 E C -2.092 174.617 176.600 0.181 0.000 1.051 104 E CA -1.785 54.712 56.400 0.161 0.000 0.884 104 E CB 0.278 30.051 29.700 0.121 0.000 1.006 104 E HN 0.262 nan 8.360 nan 0.000 0.417 105 P HA 0.114 nan 4.420 nan 0.000 0.271 105 P C -0.756 176.634 177.300 0.150 0.000 1.218 105 P CA 0.137 63.334 63.100 0.162 0.000 0.780 105 P CB 0.858 32.631 31.700 0.122 0.000 0.901 106 E N 1.431 121.744 120.200 0.188 0.000 2.218 106 E HA 0.064 4.415 4.350 0.001 0.000 0.263 106 E C 0.672 177.281 176.600 0.017 0.000 0.879 106 E CA -0.622 55.815 56.400 0.062 0.000 0.762 106 E CB 1.316 30.997 29.700 -0.032 0.000 1.166 106 E HN 0.351 nan 8.360 nan 0.000 0.415 107 E N 2.042 122.240 120.200 -0.002 0.000 2.164 107 E HA -0.267 4.083 4.350 0.001 0.000 0.206 107 E C 1.651 178.240 176.600 -0.019 0.000 1.032 107 E CA 1.256 57.658 56.400 0.003 0.000 0.832 107 E CB -0.087 29.608 29.700 -0.009 0.000 0.742 107 E HN 0.663 nan 8.360 nan 0.000 0.460 108 I N -0.157 120.335 120.570 -0.129 0.000 2.567 108 I HA -0.276 3.894 4.170 0.001 0.000 0.257 108 I C 1.551 177.632 176.117 -0.060 0.000 1.184 108 I CA 1.200 62.406 61.300 -0.157 0.000 1.451 108 I CB -0.039 37.783 38.000 -0.296 0.000 1.089 108 I HN 0.101 nan 8.210 nan 0.000 0.441 109 Y N 0.430 120.790 120.300 0.099 0.000 2.523 109 Y HA 0.038 4.589 4.550 0.001 0.000 0.279 109 Y C 1.101 177.132 175.900 0.218 0.000 1.139 109 Y CA -0.839 57.363 58.100 0.170 0.000 1.296 109 Y CB 0.089 38.618 38.460 0.115 0.000 1.045 109 Y HN 0.183 nan 8.280 nan 0.000 0.538 110 D N 0.000 120.556 120.400 0.260 0.000 6.856 110 D HA 0.000 4.640 4.640 0.001 0.000 0.175 110 D CA 0.000 54.109 54.000 0.181 0.000 0.868 110 D CB 0.000 40.876 40.800 0.126 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683