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 1uld_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.121 176.300 -0.298 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 L N 5.815 126.799 121.223 -0.399 0.000 2.289 2 L HA 0.808 5.148 4.340 0.001 0.000 0.285 2 L C -1.934 174.573 176.870 -0.604 0.000 1.049 2 L CA 0.244 54.859 54.840 -0.374 0.000 0.804 2 L CB 0.761 42.638 42.059 -0.304 0.000 1.195 2 L HN 0.714 nan 8.230 nan 0.000 0.428 3 Y N 2.568 122.718 120.300 -0.249 0.000 2.576 3 Y HA 0.488 5.039 4.550 0.001 0.000 0.346 3 Y C -0.707 175.020 175.900 -0.288 0.000 1.018 3 Y CA -0.620 57.352 58.100 -0.213 0.000 1.050 3 Y CB 1.730 40.129 38.460 -0.102 0.000 1.280 3 Y HN 0.561 nan 8.280 nan 0.000 0.474 4 H N 2.016 121.181 119.070 0.159 0.000 2.718 4 H HA 0.365 4.921 4.556 0.000 0.000 0.295 4 H C -1.289 174.073 175.328 0.057 0.000 1.051 4 H CA -0.752 55.306 56.048 0.016 0.000 1.260 4 H CB 1.175 30.931 29.762 -0.010 0.000 1.403 4 H HN 0.340 nan 8.280 nan 0.000 0.488 5 L N 4.702 125.995 121.223 0.117 0.000 2.261 5 L HA 0.324 4.665 4.340 0.001 0.000 0.289 5 L C -1.289 175.716 176.870 0.225 0.000 1.059 5 L CA -0.127 54.828 54.840 0.192 0.000 0.816 5 L CB -0.562 41.572 42.059 0.125 0.000 1.191 5 L HN 0.347 nan 8.230 nan 0.000 0.431 6 F N 3.811 123.907 119.950 0.244 0.000 2.382 6 F HA 0.318 4.845 4.527 0.001 0.000 0.331 6 F C 0.621 176.478 175.800 0.095 0.000 1.121 6 F CA -0.131 57.982 58.000 0.189 0.000 1.183 6 F CB 1.125 40.172 39.000 0.077 0.000 1.207 6 F HN 0.241 nan 8.300 nan 0.000 0.555 7 V N 4.435 124.329 119.914 -0.033 0.000 2.673 7 V HA 0.043 4.163 4.120 0.001 0.000 0.303 7 V C 0.187 176.094 176.094 -0.313 0.000 1.046 7 V CA -0.366 61.507 62.300 -0.711 0.000 1.126 7 V CB 0.053 31.456 31.823 -0.700 0.000 0.934 7 V HN 0.888 nan 8.190 nan 0.000 0.487 8 N N 3.871 122.358 118.700 -0.356 0.000 2.754 8 N HA -0.173 4.568 4.740 0.001 0.000 0.248 8 N C -0.323 175.148 175.510 -0.065 0.000 1.093 8 N CA 1.300 54.249 53.050 -0.168 0.000 0.699 8 N CB -1.273 37.127 38.487 -0.145 0.000 1.016 8 N HN 0.855 nan 8.380 nan 0.000 0.552 9 N N 0.131 118.825 118.700 -0.010 0.000 3.439 9 N HA 0.425 5.165 4.740 0.001 0.000 0.313 9 N C -1.200 174.361 175.510 0.086 0.000 1.598 9 N CA -0.098 52.983 53.050 0.051 0.000 0.830 9 N CB 1.210 39.763 38.487 0.110 0.000 1.849 9 N HN 0.291 nan 8.380 nan 0.000 0.598 10 Q N -1.032 118.824 119.800 0.093 0.000 2.685 10 Q HA 0.618 4.958 4.340 0.001 0.000 0.301 10 Q C -1.622 174.416 176.000 0.063 0.000 0.924 10 Q CA -0.949 54.894 55.803 0.065 0.000 0.755 10 Q CB 1.676 30.423 28.738 0.016 0.000 1.470 10 Q HN 0.262 nan 8.270 nan 0.000 0.434 11 V N -1.367 118.539 119.914 -0.013 0.000 2.638 11 V HA 0.719 4.839 4.120 0.001 0.000 0.306 11 V C -1.010 175.016 176.094 -0.115 0.000 1.052 11 V CA -0.860 61.424 62.300 -0.026 0.000 0.885 11 V CB 1.449 33.234 31.823 -0.062 0.000 0.999 11 V HN 0.813 nan 8.190 nan 0.000 0.424 12 K N 4.909 125.291 120.400 -0.029 0.000 2.258 12 K HA 0.564 4.884 4.320 0.001 0.000 0.284 12 K C -0.619 175.960 176.600 -0.036 0.000 1.051 12 K CA -0.356 55.916 56.287 -0.026 0.000 0.923 12 K CB 0.644 33.163 32.500 0.033 0.000 1.046 12 K HN 0.855 nan 8.250 nan 0.000 0.474 13 L N 4.547 125.712 121.223 -0.096 0.000 2.367 13 L HA 0.128 4.468 4.340 0.001 0.000 0.275 13 L C 1.313 178.260 176.870 0.128 0.000 1.129 13 L CA -0.408 54.398 54.840 -0.056 0.000 0.839 13 L CB 1.035 43.061 42.059 -0.055 0.000 1.133 13 L HN 0.755 nan 8.230 nan 0.000 0.453 14 Q N 2.473 122.428 119.800 0.260 0.000 2.224 14 Q HA -0.065 4.276 4.340 0.001 0.000 0.203 14 Q C -0.398 175.679 176.000 0.128 0.000 0.970 14 Q CA 1.501 57.409 55.803 0.175 0.000 0.865 14 Q CB 0.171 29.005 28.738 0.160 0.000 0.922 14 Q HN 0.705 nan 8.270 nan 0.000 0.445 15 N N -0.070 118.717 118.700 0.146 0.000 2.229 15 N HA 0.222 4.962 4.740 0.001 0.000 0.298 15 N C -1.827 173.763 175.510 0.134 0.000 1.114 15 N CA -0.758 52.362 53.050 0.116 0.000 0.776 15 N CB 1.455 40.004 38.487 0.104 0.000 1.501 15 N HN -0.105 nan 8.380 nan 0.000 0.474 16 D N 0.651 121.119 120.400 0.114 0.000 2.493 16 D HA -0.037 4.604 4.640 0.001 0.000 0.240 16 D C -0.757 175.653 176.300 0.184 0.000 1.142 16 D CA 0.460 54.544 54.000 0.139 0.000 0.872 16 D CB 0.203 41.062 40.800 0.098 0.000 1.173 16 D HN 0.273 nan 8.370 nan 0.000 0.467 17 F N 3.734 123.746 119.950 0.104 0.000 2.404 17 F HA 0.189 4.717 4.527 0.000 0.000 0.359 17 F C 0.659 176.540 175.800 0.136 0.000 1.134 17 F CA -0.268 57.813 58.000 0.135 0.000 1.160 17 F CB 0.035 39.160 39.000 0.208 0.000 1.186 17 F HN 0.225 nan 8.300 nan 0.000 0.526 18 K N 5.322 125.579 120.400 -0.239 0.000 2.213 18 K HA 0.669 4.989 4.320 0.001 0.000 0.254 18 K C -3.152 173.281 176.600 -0.277 0.000 1.062 18 K CA -2.451 53.740 56.287 -0.160 0.000 0.884 18 K CB 0.860 33.326 32.500 -0.057 0.000 1.437 18 K HN 0.090 nan 8.250 nan 0.000 0.464 19 P HA -0.093 nan 4.420 nan 0.000 0.261 19 P C -0.627 176.557 177.300 -0.194 0.000 1.165 19 P CA 0.979 63.969 63.100 -0.183 0.000 0.759 19 P CB 0.201 31.834 31.700 -0.111 0.000 0.772 20 E N -1.032 119.033 120.200 -0.225 0.000 4.202 20 E HA -0.140 4.210 4.350 0.001 0.000 0.388 20 E C -0.032 176.430 176.600 -0.230 0.000 0.580 20 E CA 0.900 57.187 56.400 -0.189 0.000 1.386 20 E CB -2.013 27.621 29.700 -0.110 0.000 1.836 20 E HN 0.441 nan 8.360 nan 0.000 0.378 21 S N 0.545 116.019 115.700 -0.376 0.000 2.572 21 S HA 0.386 4.857 4.470 0.001 0.000 0.279 21 S C 0.313 174.704 174.600 -0.349 0.000 1.341 21 S CA -0.075 57.840 58.200 -0.474 0.000 1.043 21 S CB 1.595 64.152 63.200 -1.072 0.000 0.887 21 S HN 0.133 nan 8.310 nan 0.000 0.516 22 V N 1.840 121.785 119.914 0.051 0.000 2.638 22 V HA 0.712 4.832 4.120 0.001 0.000 0.306 22 V C -0.279 176.124 176.094 0.515 0.000 1.052 22 V CA -0.839 61.613 62.300 0.253 0.000 0.885 22 V CB 1.658 33.545 31.823 0.107 0.000 0.999 22 V HN 0.940 nan 8.190 nan 0.000 0.424 23 A N 3.609 126.712 122.820 0.471 0.000 2.285 23 A HA 0.869 5.190 4.320 0.001 0.000 0.310 23 A C 0.075 177.728 177.584 0.115 0.000 1.266 23 A CA -0.299 51.900 52.037 0.270 0.000 0.832 23 A CB 1.060 20.117 19.000 0.096 0.000 1.163 23 A HN 1.345 nan 8.150 nan 0.000 0.499 24 A N 3.954 126.834 122.820 0.101 0.000 2.341 24 A HA 0.634 4.954 4.320 0.001 0.000 0.326 24 A C -0.266 177.276 177.584 -0.070 0.000 1.402 24 A CA -0.271 51.778 52.037 0.021 0.000 0.957 24 A CB -0.323 18.728 19.000 0.086 0.000 1.151 24 A HN 0.743 nan 8.150 nan 0.000 0.533 25 I N 2.653 123.119 120.570 -0.172 0.000 2.331 25 I HA 0.394 4.565 4.170 0.001 0.000 0.292 25 I C 0.359 176.315 176.117 -0.269 0.000 0.998 25 I CA -0.145 60.979 61.300 -0.294 0.000 1.267 25 I CB 1.133 38.800 38.000 -0.556 0.000 1.386 25 I HN 0.615 nan 8.210 nan 0.000 0.476 26 R N 3.846 124.214 120.500 -0.221 0.000 2.628 26 R HA 0.485 4.825 4.340 0.001 0.000 0.288 26 R C -0.997 175.209 176.300 -0.157 0.000 0.980 26 R CA -0.655 55.343 56.100 -0.171 0.000 0.891 26 R CB 2.426 32.675 30.300 -0.084 0.000 1.188 26 R HN 0.600 nan 8.270 nan 0.000 0.450 27 S N 0.209 115.823 115.700 -0.143 0.000 2.509 27 S HA 0.156 4.626 4.470 0.001 0.000 0.297 27 S C 0.906 175.531 174.600 0.042 0.000 1.118 27 S CA -0.635 57.543 58.200 -0.036 0.000 1.074 27 S CB 1.292 64.513 63.200 0.034 0.000 1.038 27 S HN 0.673 nan 8.310 nan 0.000 0.498 28 S N 2.657 118.394 115.700 0.061 0.000 2.603 28 S HA 0.564 5.035 4.470 0.001 0.000 0.220 28 S C 0.435 175.094 174.600 0.098 0.000 0.967 28 S CA 0.065 58.303 58.200 0.062 0.000 0.920 28 S CB -0.331 62.891 63.200 0.037 0.000 0.773 28 S HN 1.149 nan 8.310 nan 0.000 0.529 29 A N 0.581 123.494 122.820 0.155 0.000 2.586 29 A HA 0.687 5.008 4.320 0.001 0.000 0.290 29 A C -1.994 175.782 177.584 0.320 0.000 1.086 29 A CA -0.765 51.386 52.037 0.189 0.000 0.665 29 A CB 0.668 19.741 19.000 0.123 0.000 1.279 29 A HN 0.423 nan 8.150 nan 0.000 0.423 30 F N 1.943 121.960 119.950 0.111 0.000 2.496 30 F HA 0.475 5.003 4.527 0.000 0.000 0.341 30 F C -0.824 174.992 175.800 0.027 0.000 1.134 30 F CA -1.243 56.817 58.000 0.099 0.000 0.968 30 F CB 1.463 40.545 39.000 0.138 0.000 1.205 30 F HN 0.470 nan 8.300 nan 0.000 0.436 31 N N 5.115 123.518 118.700 -0.494 0.000 2.482 31 N HA 0.059 4.800 4.740 0.001 0.000 0.242 31 N C 0.973 176.041 175.510 -0.738 0.000 1.100 31 N CA 0.095 52.873 53.050 -0.453 0.000 0.946 31 N CB 1.408 39.716 38.487 -0.299 0.000 1.227 31 N HN 0.631 nan 8.380 nan 0.000 0.508 32 S N 2.087 117.438 115.700 -0.582 0.000 2.378 32 S HA -0.162 4.308 4.470 0.001 0.000 0.229 32 S C 1.303 175.728 174.600 -0.293 0.000 1.052 32 S CA 1.343 59.287 58.200 -0.428 0.000 1.084 32 S CB 0.083 63.214 63.200 -0.115 0.000 0.950 32 S HN 0.483 nan 8.310 nan 0.000 0.440 33 K N 1.936 122.205 120.400 -0.219 0.000 2.596 33 K HA 0.260 4.580 4.320 0.001 0.000 0.211 33 K C 0.691 177.180 176.600 -0.186 0.000 1.046 33 K CA -0.108 56.086 56.287 -0.156 0.000 1.202 33 K CB -0.363 32.075 32.500 -0.104 0.000 0.925 33 K HN 0.345 nan 8.250 nan 0.000 0.486 34 G N -0.211 108.424 108.800 -0.275 0.000 2.569 34 G HA2 0.379 4.339 3.960 0.001 0.000 0.249 34 G HA3 0.379 4.339 3.960 0.001 0.000 0.249 34 G C 0.407 175.167 174.900 -0.234 0.000 1.216 34 G CA -0.283 44.653 45.100 -0.275 0.000 0.845 34 G HN 0.218 nan 8.290 nan 0.000 0.568 35 G N -1.083 107.590 108.800 -0.212 0.000 2.736 35 G HA2 0.482 4.442 3.960 0.001 0.000 0.229 35 G HA3 0.482 4.442 3.960 0.001 0.000 0.229 35 G C 0.054 174.824 174.900 -0.217 0.000 1.380 35 G CA -0.357 44.631 45.100 -0.187 0.000 1.040 35 G HN 0.662 nan 8.290 nan 0.000 0.568 36 T N 1.084 115.527 114.554 -0.184 0.000 2.871 36 T HA 0.392 4.742 4.350 0.001 0.000 0.296 36 T C -0.082 174.508 174.700 -0.183 0.000 0.998 36 T CA 0.678 62.665 62.100 -0.188 0.000 1.162 36 T CB 0.255 69.036 68.868 -0.145 0.000 0.947 36 T HN 0.392 nan 8.240 nan 0.000 0.536 37 T N 3.492 117.932 114.554 -0.189 0.000 2.848 37 T HA 0.569 4.920 4.350 0.001 0.000 0.285 37 T C -0.452 174.158 174.700 -0.150 0.000 0.995 37 T CA -0.594 61.411 62.100 -0.157 0.000 0.970 37 T CB 1.482 70.266 68.868 -0.140 0.000 0.976 37 T HN 0.324 nan 8.240 nan 0.000 0.441 38 V N 3.329 123.118 119.914 -0.209 0.000 2.680 38 V HA 0.660 4.780 4.120 0.001 0.000 0.309 38 V C -1.214 174.659 176.094 -0.368 0.000 1.052 38 V CA -0.869 61.297 62.300 -0.223 0.000 0.908 38 V CB 1.796 33.557 31.823 -0.103 0.000 1.001 38 V HN 0.858 nan 8.190 nan 0.000 0.431 39 F N 2.836 122.782 119.950 -0.008 0.000 2.539 39 F HA 0.568 5.095 4.527 0.000 0.000 0.318 39 F C 0.190 175.986 175.800 -0.007 0.000 1.135 39 F CA -0.575 57.416 58.000 -0.015 0.000 0.915 39 F CB 2.043 41.013 39.000 -0.050 0.000 1.176 39 F HN 0.381 nan 8.300 nan 0.000 0.440 40 N N 2.993 121.781 118.700 0.147 0.000 2.284 40 N HA 0.404 5.144 4.740 0.001 0.000 0.300 40 N C -1.535 173.963 175.510 -0.020 0.000 1.047 40 N CA -0.532 52.618 53.050 0.168 0.000 0.821 40 N CB 2.030 40.644 38.487 0.211 0.000 1.337 40 N HN 0.297 nan 8.380 nan 0.000 0.482 41 F N 1.861 121.792 119.950 -0.032 0.000 2.385 41 F HA 0.451 4.978 4.527 0.001 0.000 0.360 41 F C 0.329 176.133 175.800 0.007 0.000 1.122 41 F CA -0.544 57.397 58.000 -0.099 0.000 1.090 41 F CB 0.735 39.589 39.000 -0.244 0.000 1.150 41 F HN 0.116 nan 8.300 nan 0.000 0.472 42 L N 2.863 124.147 121.223 0.101 0.000 2.331 42 L HA 0.565 4.905 4.340 0.001 0.000 0.275 42 L C 0.402 177.343 176.870 0.119 0.000 1.022 42 L CA -0.827 54.076 54.840 0.105 0.000 0.812 42 L CB 1.811 43.900 42.059 0.049 0.000 1.257 42 L HN 0.611 nan 8.230 nan 0.000 0.435 43 S N 0.930 116.702 115.700 0.120 0.000 2.645 43 S HA 0.425 4.895 4.470 0.001 0.000 0.266 43 S C 1.085 175.731 174.600 0.077 0.000 1.258 43 S CA -0.106 58.164 58.200 0.115 0.000 0.990 43 S CB 1.471 64.738 63.200 0.111 0.000 0.967 43 S HN 0.702 nan 8.310 nan 0.000 0.556 44 A N 0.791 123.653 122.820 0.070 0.000 2.019 44 A HA 0.174 4.495 4.320 0.001 0.000 0.219 44 A C 1.965 179.573 177.584 0.039 0.000 1.164 44 A CA 1.347 53.414 52.037 0.051 0.000 0.644 44 A CB -1.535 17.494 19.000 0.049 0.000 0.805 44 A HN 1.175 nan 8.150 nan 0.000 0.449 45 G N -1.528 107.297 108.800 0.042 0.000 3.026 45 G HA2 0.280 4.240 3.960 0.001 0.000 0.208 45 G HA3 0.280 4.240 3.960 0.001 0.000 0.208 45 G C 0.324 175.238 174.900 0.023 0.000 1.169 45 G CA 0.503 45.621 45.100 0.030 0.000 0.788 45 G HN 0.592 nan 8.290 nan 0.000 0.533 46 E N -0.755 119.463 120.200 0.029 0.000 2.868 46 E HA -0.150 4.200 4.350 0.001 0.000 0.278 46 E C -0.435 176.174 176.600 0.015 0.000 1.009 46 E CA 0.062 56.474 56.400 0.020 0.000 0.856 46 E CB -1.192 28.510 29.700 0.004 0.000 1.428 46 E HN 0.426 nan 8.360 nan 0.000 0.423 47 N N 0.554 119.276 118.700 0.036 0.000 2.530 47 N HA 0.262 5.003 4.740 0.001 0.000 0.277 47 N C 0.182 175.734 175.510 0.070 0.000 1.168 47 N CA -0.036 53.034 53.050 0.034 0.000 0.979 47 N CB 0.666 39.187 38.487 0.058 0.000 1.141 47 N HN 0.116 nan 8.380 nan 0.000 0.459 48 I N 3.424 124.028 120.570 0.056 0.000 2.269 48 I HA 0.045 4.215 4.170 0.001 0.000 0.293 48 I C 1.563 177.812 176.117 0.220 0.000 1.106 48 I CA -0.183 61.198 61.300 0.136 0.000 1.248 48 I CB 0.359 38.427 38.000 0.112 0.000 1.444 48 I HN 0.359 nan 8.210 nan 0.000 0.497 49 L N 5.709 127.084 121.223 0.253 0.000 2.056 49 L HA -0.009 4.331 4.340 0.001 0.000 0.207 49 L C 0.469 177.554 176.870 0.358 0.000 1.078 49 L CA 1.186 56.229 54.840 0.337 0.000 0.749 49 L CB -0.174 42.122 42.059 0.394 0.000 0.901 49 L HN 0.456 nan 8.230 nan 0.000 0.433 50 L N -0.683 120.664 121.223 0.208 0.000 2.482 50 L HA 0.394 4.735 4.340 0.001 0.000 0.269 50 L C -0.971 176.008 176.870 0.181 0.000 0.967 50 L CA -0.420 54.431 54.840 0.019 0.000 0.851 50 L CB 1.281 43.032 42.059 -0.512 0.000 1.242 50 L HN -0.017 nan 8.230 nan 0.000 0.404 51 H N 5.185 124.309 119.070 0.089 0.000 2.476 51 H HA 0.717 5.273 4.556 0.000 0.000 0.328 51 H C -1.244 174.076 175.328 -0.014 0.000 1.073 51 H CA -0.437 55.687 56.048 0.127 0.000 1.229 51 H CB 1.139 31.041 29.762 0.234 0.000 1.432 51 H HN 0.601 nan 8.280 nan 0.000 0.477 52 I N 4.591 124.905 120.570 -0.428 0.000 2.420 52 I HA 0.164 4.334 4.170 0.001 0.000 0.282 52 I C -0.398 175.378 176.117 -0.568 0.000 1.019 52 I CA -0.523 60.506 61.300 -0.451 0.000 1.130 52 I CB 1.517 39.491 38.000 -0.044 0.000 1.262 52 I HN 0.489 nan 8.210 nan 0.000 0.454 53 S N 7.737 123.042 115.700 -0.657 0.000 2.520 53 S HA 0.580 5.051 4.470 0.001 0.000 0.324 53 S C -0.436 173.986 174.600 -0.296 0.000 1.069 53 S CA -0.488 57.448 58.200 -0.439 0.000 1.121 53 S CB 0.213 63.210 63.200 -0.338 0.000 0.971 53 S HN 0.443 nan 8.310 nan 0.000 0.463 54 I N 5.849 126.301 120.570 -0.196 0.000 2.301 54 I HA 0.381 4.551 4.170 0.001 0.000 0.292 54 I C 0.386 176.320 176.117 -0.304 0.000 1.046 54 I CA -0.233 60.948 61.300 -0.197 0.000 1.282 54 I CB 0.699 38.682 38.000 -0.027 0.000 1.409 54 I HN 0.423 nan 8.210 nan 0.000 0.484 55 R N 7.218 127.508 120.500 -0.349 0.000 2.310 55 R HA 0.298 4.639 4.340 0.001 0.000 0.316 55 R C -2.137 173.931 176.300 -0.387 0.000 1.004 55 R CA -1.516 54.400 56.100 -0.307 0.000 0.900 55 R CB 1.215 31.405 30.300 -0.184 0.000 1.152 55 R HN 0.306 nan 8.270 nan 0.000 0.513 56 P HA -0.157 nan 4.420 nan 0.000 0.215 56 P C 1.429 178.685 177.300 -0.074 0.000 1.157 56 P CA 1.254 64.181 63.100 -0.288 0.000 0.863 56 P CB 0.297 31.879 31.700 -0.197 0.000 0.787 57 G N -0.035 108.712 108.800 -0.088 0.000 2.459 57 G HA2 -0.296 3.664 3.960 0.001 0.000 0.217 57 G HA3 -0.296 3.664 3.960 0.001 0.000 0.217 57 G C 1.594 176.481 174.900 -0.022 0.000 1.183 57 G CA 0.721 45.795 45.100 -0.043 0.000 0.776 57 G HN 0.292 nan 8.290 nan 0.000 0.552 58 E N 0.011 120.187 120.200 -0.041 0.000 2.347 58 E HA -0.100 4.251 4.350 0.001 0.000 0.196 58 E C 0.724 177.331 176.600 0.012 0.000 1.008 58 E CA 0.232 56.620 56.400 -0.019 0.000 0.852 58 E CB 0.001 29.679 29.700 -0.036 0.000 0.783 58 E HN 0.288 nan 8.360 nan 0.000 0.505 59 N N -0.049 118.666 118.700 0.026 0.000 2.727 59 N HA -0.169 4.571 4.740 0.001 0.000 0.251 59 N C -1.230 174.357 175.510 0.129 0.000 1.040 59 N CA 0.947 54.078 53.050 0.134 0.000 0.712 59 N CB -1.434 37.136 38.487 0.138 0.000 0.912 59 N HN 0.145 nan 8.380 nan 0.000 0.545 60 V N -2.314 117.634 119.914 0.056 0.000 3.206 60 V HA 0.777 4.897 4.120 0.001 0.000 0.305 60 V C -0.013 176.071 176.094 -0.016 0.000 1.257 60 V CA -1.116 61.217 62.300 0.055 0.000 1.057 60 V CB 2.383 34.221 31.823 0.026 0.000 1.075 60 V HN 0.042 nan 8.190 nan 0.000 0.443 61 I N 1.598 122.167 120.570 -0.003 0.000 2.439 61 I HA 0.560 4.730 4.170 0.001 0.000 0.285 61 I C -0.907 175.090 176.117 -0.200 0.000 1.021 61 I CA -0.876 60.339 61.300 -0.142 0.000 1.091 61 I CB 2.088 40.032 38.000 -0.094 0.000 1.242 61 I HN 0.492 nan 8.210 nan 0.000 0.439 62 V N 6.662 126.390 119.914 -0.309 0.000 2.394 62 V HA 0.432 4.553 4.120 0.001 0.000 0.282 62 V C -0.497 175.372 176.094 -0.374 0.000 1.031 62 V CA -0.459 61.721 62.300 -0.201 0.000 0.881 62 V CB 1.263 33.009 31.823 -0.128 0.000 0.982 62 V HN 0.355 nan 8.190 nan 0.000 0.451 63 F N 3.807 123.778 119.950 0.035 0.000 2.469 63 F HA 0.680 5.208 4.527 0.000 0.000 0.332 63 F C 0.427 176.272 175.800 0.075 0.000 1.103 63 F CA -0.263 57.710 58.000 -0.045 0.000 0.979 63 F CB 1.701 40.647 39.000 -0.090 0.000 1.137 63 F HN 0.483 nan 8.300 nan 0.000 0.463 64 N N -0.022 118.812 118.700 0.224 0.000 3.106 64 N HA 0.562 5.302 4.740 0.001 0.000 0.253 64 N C -1.720 174.096 175.510 0.509 0.000 1.506 64 N CA -0.524 52.773 53.050 0.413 0.000 0.876 64 N CB 2.274 40.920 38.487 0.266 0.000 1.452 64 N HN 0.478 nan 8.380 nan 0.000 0.542 65 S N -0.421 115.651 115.700 0.619 0.000 2.618 65 S HA 0.804 5.274 4.470 0.001 0.000 0.277 65 S C -1.324 173.497 174.600 0.370 0.000 1.138 65 S CA -0.784 57.719 58.200 0.505 0.000 0.844 65 S CB 2.637 66.120 63.200 0.472 0.000 1.127 65 S HN 0.684 nan 8.310 nan 0.000 0.474 66 R N 0.990 121.561 120.500 0.118 0.000 2.725 66 R HA 0.379 4.719 4.340 0.001 0.000 0.254 66 R C -2.039 174.190 176.300 -0.119 0.000 1.076 66 R CA -0.691 55.335 56.100 -0.123 0.000 0.940 66 R CB 0.325 30.232 30.300 -0.656 0.000 1.260 66 R HN 0.590 nan 8.270 nan 0.000 0.466 67 L N 3.846 125.011 121.223 -0.097 0.000 2.464 67 L HA 0.181 4.522 4.340 0.001 0.000 0.264 67 L C 1.953 178.753 176.870 -0.117 0.000 1.199 67 L CA -0.157 54.644 54.840 -0.065 0.000 0.818 67 L CB 0.725 42.762 42.059 -0.036 0.000 1.102 67 L HN 0.884 nan 8.230 nan 0.000 0.473 68 K N 1.903 122.258 120.400 -0.075 0.000 2.049 68 K HA -0.250 4.070 4.320 0.001 0.000 0.219 68 K C 0.753 177.287 176.600 -0.110 0.000 1.056 68 K CA 2.668 58.906 56.287 -0.082 0.000 0.946 68 K CB -0.033 32.441 32.500 -0.043 0.000 0.723 68 K HN 0.649 nan 8.250 nan 0.000 0.453 69 N N -0.380 118.266 118.700 -0.088 0.000 2.328 69 N HA 0.168 4.908 4.740 0.001 0.000 0.247 69 N C -0.314 175.136 175.510 -0.099 0.000 1.165 69 N CA -0.251 52.745 53.050 -0.089 0.000 0.873 69 N CB 1.502 39.956 38.487 -0.056 0.000 1.125 69 N HN 0.247 nan 8.380 nan 0.000 0.513 70 G N -0.423 108.298 108.800 -0.131 0.000 2.613 70 G HA2 0.751 4.711 3.960 0.001 0.000 0.303 70 G HA3 0.751 4.711 3.960 0.001 0.000 0.303 70 G C -0.660 174.126 174.900 -0.189 0.000 1.312 70 G CA -0.557 44.470 45.100 -0.121 0.000 1.036 70 G HN 0.199 nan 8.290 nan 0.000 0.513 71 A N -1.266 121.476 122.820 -0.129 0.000 2.269 71 A HA 0.651 4.971 4.320 0.001 0.000 0.319 71 A C -0.779 176.742 177.584 -0.105 0.000 1.110 71 A CA -0.724 51.238 52.037 -0.125 0.000 0.847 71 A CB 0.445 19.443 19.000 -0.004 0.000 1.161 71 A HN 0.607 nan 8.150 nan 0.000 0.497 72 W N 0.350 121.656 121.300 0.009 0.000 2.158 72 W HA 0.418 5.079 4.660 0.001 0.000 0.339 72 W C 1.103 177.654 176.519 0.052 0.000 1.294 72 W CA 0.834 58.191 57.345 0.021 0.000 1.231 72 W CB 0.644 30.104 29.460 0.000 0.000 1.143 72 W HN 0.933 nan 8.180 nan 0.000 0.571 73 G N 2.443 111.470 108.800 0.378 0.000 2.509 73 G HA2 0.441 4.402 3.960 0.001 0.000 0.269 73 G HA3 0.441 4.402 3.960 0.001 0.000 0.269 73 G C -2.374 172.670 174.900 0.240 0.000 1.416 73 G CA -1.146 44.107 45.100 0.255 0.000 1.052 73 G HN 0.278 nan 8.290 nan 0.000 0.542 74 P HA 0.163 nan 4.420 nan 0.000 0.271 74 P C -0.521 176.896 177.300 0.195 0.000 1.216 74 P CA 0.106 63.302 63.100 0.159 0.000 0.776 74 P CB 1.184 32.957 31.700 0.123 0.000 0.881 75 E N 1.698 121.994 120.200 0.160 0.000 2.343 75 E HA 0.184 4.534 4.350 0.001 0.000 0.269 75 E C -0.192 176.535 176.600 0.212 0.000 1.047 75 E CA -0.279 56.226 56.400 0.174 0.000 0.874 75 E CB 0.783 30.541 29.700 0.096 0.000 1.033 75 E HN 0.441 nan 8.360 nan 0.000 0.409 76 E N 2.622 123.004 120.200 0.303 0.000 2.207 76 E HA 0.195 4.546 4.350 0.001 0.000 0.250 76 E C -0.832 175.998 176.600 0.383 0.000 0.890 76 E CA -0.418 56.179 56.400 0.329 0.000 0.749 76 E CB 1.092 31.047 29.700 0.424 0.000 1.193 76 E HN 0.336 nan 8.360 nan 0.000 0.423 77 R N 2.865 123.525 120.500 0.266 0.000 2.828 77 R HA 0.787 5.127 4.340 0.001 0.000 0.264 77 R C 0.062 176.506 176.300 0.240 0.000 1.022 77 R CA -0.908 55.343 56.100 0.252 0.000 1.021 77 R CB 1.381 31.762 30.300 0.136 0.000 1.163 77 R HN 0.386 nan 8.270 nan 0.000 0.494 78 I N -3.013 117.702 120.570 0.242 0.000 3.102 78 I HA 0.565 4.735 4.170 0.001 0.000 0.310 78 I C -2.783 173.426 176.117 0.154 0.000 1.246 78 I CA -3.169 58.253 61.300 0.203 0.000 0.979 78 I CB 2.780 40.940 38.000 0.266 0.000 1.267 78 I HN 0.439 nan 8.210 nan 0.000 0.451 79 P HA 0.001 nan 4.420 nan 0.000 0.275 79 P C -0.410 176.960 177.300 0.117 0.000 1.228 79 P CA 0.145 63.305 63.100 0.101 0.000 0.786 79 P CB 0.895 32.633 31.700 0.064 0.000 0.927 80 Y N 4.184 124.472 120.300 -0.021 0.000 2.220 80 Y HA 0.041 4.591 4.550 0.000 0.000 0.291 80 Y C 1.610 177.463 175.900 -0.078 0.000 1.129 80 Y CA 1.038 59.100 58.100 -0.063 0.000 1.161 80 Y CB -1.215 37.231 38.460 -0.023 0.000 0.997 80 Y HN 0.574 nan 8.280 nan 0.000 0.522 81 A N 2.003 124.719 122.820 -0.172 0.000 2.089 81 A HA -0.311 4.009 4.320 0.001 0.000 0.265 81 A C 0.563 177.908 177.584 -0.398 0.000 1.315 81 A CA 1.333 53.221 52.037 -0.248 0.000 0.768 81 A CB -2.284 16.645 19.000 -0.118 0.000 1.112 81 A HN 0.682 nan 8.150 nan 0.000 0.336 82 E N -1.815 118.007 120.200 -0.629 0.000 2.240 82 E HA -0.236 4.114 4.350 0.001 0.000 0.194 82 E C 0.826 177.205 176.600 -0.369 0.000 1.385 82 E CA 0.817 56.942 56.400 -0.457 0.000 0.686 82 E CB -0.236 29.302 29.700 -0.270 0.000 1.125 82 E HN 0.697 nan 8.360 nan 0.000 0.359 83 K N -0.200 119.843 120.400 -0.595 0.000 2.361 83 K HA 0.085 4.405 4.320 0.001 0.000 0.196 83 K C 0.313 176.540 176.600 -0.621 0.000 1.039 83 K CA 0.704 56.617 56.287 -0.623 0.000 1.001 83 K CB 0.331 32.130 32.500 -1.169 0.000 0.795 83 K HN 0.160 nan 8.250 nan 0.000 0.495 84 F N 0.979 120.901 119.950 -0.046 0.000 2.443 84 F HA 0.378 4.906 4.527 0.001 0.000 0.335 84 F C 0.741 176.428 175.800 -0.187 0.000 1.104 84 F CA -1.135 56.796 58.000 -0.115 0.000 1.013 84 F CB 1.274 40.211 39.000 -0.106 0.000 1.136 84 F HN -0.312 nan 8.300 nan 0.000 0.470 85 R N 5.280 125.790 120.500 0.017 0.000 2.204 85 R HA 0.352 4.693 4.340 0.001 0.000 0.341 85 R C -2.744 173.545 176.300 -0.019 0.000 1.035 85 R CA -1.767 54.354 56.100 0.034 0.000 0.887 85 R CB 0.659 30.922 30.300 -0.062 0.000 1.114 85 R HN 0.305 nan 8.270 nan 0.000 0.473 86 P HA 0.128 nan 4.420 nan 0.000 0.274 86 P C -2.245 175.108 177.300 0.088 0.000 1.237 86 P CA -1.081 62.054 63.100 0.059 0.000 0.793 86 P CB 0.972 32.763 31.700 0.153 0.000 0.977 87 P HA 0.128 nan 4.420 nan 0.000 0.261 87 P C -0.297 177.095 177.300 0.153 0.000 1.268 87 P CA 0.383 63.578 63.100 0.158 0.000 0.833 87 P CB 0.258 32.033 31.700 0.124 0.000 1.231 88 N N 2.150 120.911 118.700 0.102 0.000 2.918 88 N HA 0.225 4.965 4.740 0.001 0.000 0.270 88 N C -2.598 172.946 175.510 0.055 0.000 1.536 88 N CA -1.510 51.586 53.050 0.076 0.000 0.877 88 N CB 1.124 39.636 38.487 0.041 0.000 1.190 88 N HN 0.213 nan 8.380 nan 0.000 0.492 89 P HA 0.078 nan 4.420 nan 0.000 0.274 89 P C -0.529 176.761 177.300 -0.017 0.000 1.231 89 P CA -0.055 63.108 63.100 0.107 0.000 0.790 89 P CB 1.326 33.181 31.700 0.257 0.000 0.951 90 S N 0.917 116.651 115.700 0.057 0.000 2.595 90 S HA 0.775 5.246 4.470 0.001 0.000 0.281 90 S C -0.732 173.903 174.600 0.059 0.000 1.117 90 S CA -0.850 57.323 58.200 -0.046 0.000 0.873 90 S CB 1.209 64.374 63.200 -0.058 0.000 1.108 90 S HN 0.331 nan 8.310 nan 0.000 0.477 91 I N 1.489 122.000 120.570 -0.099 0.000 2.512 91 I HA 0.386 4.556 4.170 0.001 0.000 0.287 91 I C -0.934 175.074 176.117 -0.182 0.000 1.069 91 I CA -0.400 60.840 61.300 -0.100 0.000 1.056 91 I CB 2.544 40.448 38.000 -0.159 0.000 1.229 91 I HN 0.660 nan 8.210 nan 0.000 0.429 92 T N 5.438 119.877 114.554 -0.191 0.000 2.812 92 T HA 0.550 4.900 4.350 0.001 0.000 0.282 92 T C -0.409 174.202 174.700 -0.149 0.000 0.990 92 T CA -0.499 61.522 62.100 -0.132 0.000 0.960 92 T CB 2.026 70.834 68.868 -0.101 0.000 0.948 92 T HN 0.155 nan 8.240 nan 0.000 0.438 93 V N 5.019 124.890 119.914 -0.073 0.000 2.495 93 V HA 0.577 4.697 4.120 0.001 0.000 0.298 93 V C -0.393 175.761 176.094 0.100 0.000 1.031 93 V CA -0.794 61.449 62.300 -0.094 0.000 0.871 93 V CB 1.562 33.183 31.823 -0.336 0.000 0.988 93 V HN 0.796 nan 8.190 nan 0.000 0.432 94 I N 3.230 123.843 120.570 0.070 0.000 2.465 94 I HA 0.395 4.565 4.170 0.001 0.000 0.291 94 I C -0.732 175.367 176.117 -0.029 0.000 1.014 94 I CA -0.536 60.757 61.300 -0.011 0.000 1.093 94 I CB 2.184 40.078 38.000 -0.177 0.000 1.267 94 I HN 0.507 nan 8.210 nan 0.000 0.431 95 D N 5.427 125.726 120.400 -0.169 0.000 2.339 95 D HA 0.121 4.761 4.640 0.001 0.000 0.241 95 D C 0.257 176.346 176.300 -0.353 0.000 1.183 95 D CA 0.070 53.961 54.000 -0.182 0.000 0.859 95 D CB 0.591 41.207 40.800 -0.306 0.000 1.067 95 D HN 0.464 nan 8.370 nan 0.000 0.484 96 H N 2.929 121.937 119.070 -0.104 0.000 2.524 96 H HA 0.215 4.771 4.556 0.001 0.000 0.299 96 H C 1.553 176.810 175.328 -0.118 0.000 1.074 96 H CA 0.479 56.478 56.048 -0.081 0.000 1.115 96 H CB 0.748 30.501 29.762 -0.014 0.000 1.522 96 H HN 0.756 nan 8.280 nan 0.000 0.543 97 G N 2.226 110.966 108.800 -0.100 0.000 5.045 97 G HA2 -0.406 3.554 3.960 0.001 0.000 0.229 97 G HA3 -0.406 3.554 3.960 0.001 0.000 0.229 97 G C 1.113 175.936 174.900 -0.129 0.000 1.440 97 G CA 0.629 45.667 45.100 -0.103 0.000 0.936 97 G HN 0.516 nan 8.290 nan 0.000 0.690 98 D N 1.421 121.765 120.400 -0.093 0.000 2.360 98 D HA 0.249 4.889 4.640 0.001 0.000 0.210 98 D C 1.159 177.387 176.300 -0.121 0.000 1.047 98 D CA 1.101 55.042 54.000 -0.099 0.000 0.854 98 D CB 0.028 40.787 40.800 -0.069 0.000 0.936 98 D HN 1.081 nan 8.370 nan 0.000 0.514 99 R N -1.788 118.633 120.500 -0.131 0.000 2.712 99 R HA 0.508 4.848 4.340 0.001 0.000 0.272 99 R C -1.642 174.607 176.300 -0.086 0.000 1.032 99 R CA -0.923 55.122 56.100 -0.092 0.000 0.874 99 R CB 0.253 30.580 30.300 0.045 0.000 1.256 99 R HN -0.129 nan 8.270 nan 0.000 0.468 100 F N 0.560 120.623 119.950 0.189 0.000 2.425 100 F HA 0.393 4.921 4.527 0.000 0.000 0.331 100 F C 0.364 176.233 175.800 0.115 0.000 1.085 100 F CA -0.645 57.432 58.000 0.128 0.000 1.028 100 F CB 2.163 41.193 39.000 0.051 0.000 1.177 100 F HN 0.448 nan 8.300 nan 0.000 0.487 101 Q N 2.979 122.949 119.800 0.282 0.000 2.316 101 Q HA 0.624 4.964 4.340 0.001 0.000 0.264 101 Q C -1.761 174.144 176.000 -0.158 0.000 0.987 101 Q CA -0.771 55.005 55.803 -0.044 0.000 0.852 101 Q CB 1.443 30.264 28.738 0.139 0.000 1.287 101 Q HN 0.623 nan 8.270 nan 0.000 0.448 102 I N 3.475 123.838 120.570 -0.346 0.000 2.436 102 I HA 0.485 4.655 4.170 0.001 0.000 0.289 102 I C -0.512 175.289 176.117 -0.526 0.000 1.010 102 I CA -0.505 60.560 61.300 -0.393 0.000 1.098 102 I CB 1.697 39.490 38.000 -0.346 0.000 1.266 102 I HN 0.456 nan 8.210 nan 0.000 0.434 103 R N 5.269 125.462 120.500 -0.512 0.000 2.534 103 R HA 0.632 4.973 4.340 0.001 0.000 0.301 103 R C -1.001 174.989 176.300 -0.518 0.000 0.961 103 R CA -0.646 55.194 56.100 -0.433 0.000 0.871 103 R CB 1.790 31.954 30.300 -0.226 0.000 1.170 103 R HN 0.421 nan 8.270 nan 0.000 0.446 104 F N 0.306 120.200 119.950 -0.093 0.000 2.590 104 F HA 0.270 4.798 4.527 0.000 0.000 0.379 104 F C 1.822 177.499 175.800 -0.205 0.000 1.154 104 F CA -0.601 57.313 58.000 -0.143 0.000 1.136 104 F CB 0.647 39.462 39.000 -0.308 0.000 1.601 104 F HN 0.373 nan 8.300 nan 0.000 0.504 105 D N -1.193 119.158 120.400 -0.082 0.000 2.194 105 D HA -0.033 4.607 4.640 0.001 0.000 0.204 105 D C -0.307 175.616 176.300 -0.628 0.000 0.964 105 D CA 1.581 55.334 54.000 -0.411 0.000 0.846 105 D CB 0.136 40.590 40.800 -0.575 0.000 0.962 105 D HN 0.248 nan 8.370 nan 0.000 0.490 106 Y N -0.725 119.547 120.300 -0.048 0.000 2.693 106 Y HA 0.474 5.025 4.550 0.001 0.000 0.331 106 Y C 1.155 177.041 175.900 -0.024 0.000 1.092 106 Y CA -0.694 57.373 58.100 -0.055 0.000 1.131 106 Y CB 1.651 40.048 38.460 -0.104 0.000 1.318 106 Y HN 0.047 nan 8.280 nan 0.000 0.510 107 G N 0.380 109.284 108.800 0.173 0.000 2.782 107 G HA2 -0.059 3.902 3.960 0.001 0.000 0.228 107 G HA3 -0.059 3.902 3.960 0.001 0.000 0.228 107 G C -0.351 174.603 174.900 0.089 0.000 1.372 107 G CA -0.520 44.642 45.100 0.103 0.000 0.862 107 G HN 1.024 nan 8.290 nan 0.000 0.547 108 T N -1.935 112.667 114.554 0.079 0.000 2.881 108 T HA 0.701 5.051 4.350 0.001 0.000 0.278 108 T C 0.874 175.586 174.700 0.019 0.000 0.982 108 T CA 0.473 62.608 62.100 0.057 0.000 0.989 108 T CB 1.446 70.356 68.868 0.070 0.000 1.058 108 T HN 1.348 nan 8.240 nan 0.000 0.529 109 S N 0.396 116.073 115.700 -0.039 0.000 2.579 109 S HA 0.377 4.847 4.470 0.001 0.000 0.275 109 S C -0.128 174.285 174.600 -0.311 0.000 1.345 109 S CA -0.455 57.603 58.200 -0.237 0.000 1.031 109 S CB -0.285 62.700 63.200 -0.359 0.000 0.892 109 S HN 0.522 nan 8.310 nan 0.000 0.529 110 I N 2.508 122.808 120.570 -0.451 0.000 2.404 110 I HA 0.365 4.535 4.170 0.001 0.000 0.293 110 I C -0.897 174.861 176.117 -0.598 0.000 0.992 110 I CA -0.303 60.770 61.300 -0.378 0.000 1.149 110 I CB 0.911 38.706 38.000 -0.342 0.000 1.315 110 I HN 0.491 nan 8.210 nan 0.000 0.446 111 Y N 5.552 125.795 120.300 -0.095 0.000 2.352 111 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 111 Y C -0.856 175.052 175.900 0.014 0.000 0.992 111 Y CA -0.630 57.452 58.100 -0.030 0.000 1.100 111 Y CB 1.496 39.935 38.460 -0.035 0.000 1.192 111 Y HN 0.446 nan 8.280 nan 0.000 0.458 112 Y N 3.945 124.282 120.300 0.062 0.000 2.332 112 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 112 Y C -0.749 175.236 175.900 0.142 0.000 0.978 112 Y CA -1.264 56.880 58.100 0.074 0.000 1.205 112 Y CB 0.607 39.106 38.460 0.065 0.000 1.131 112 Y HN 0.612 nan 8.280 nan 0.000 0.462 113 N N 5.679 124.239 118.700 -0.233 0.000 2.458 113 N HA 0.043 4.783 4.740 0.001 0.000 0.258 113 N C -0.561 174.816 175.510 -0.221 0.000 1.219 113 N CA 0.153 53.091 53.050 -0.187 0.000 0.902 113 N CB 0.786 39.168 38.487 -0.175 0.000 1.076 113 N HN 0.616 nan 8.380 nan 0.000 0.455 114 K N 1.968 122.315 120.400 -0.088 0.000 2.436 114 K HA 0.050 4.370 4.320 0.001 0.000 0.275 114 K C 0.972 177.586 176.600 0.022 0.000 0.999 114 K CA 0.288 56.580 56.287 0.009 0.000 0.980 114 K CB 1.150 33.585 32.500 -0.108 0.000 0.919 114 K HN 0.430 nan 8.250 nan 0.000 0.484 115 R N 1.583 122.164 120.500 0.134 0.000 2.344 115 R HA 0.264 4.604 4.340 0.001 0.000 0.209 115 R C 0.177 176.546 176.300 0.116 0.000 0.886 115 R CA 0.187 56.352 56.100 0.109 0.000 1.040 115 R CB 0.483 30.882 30.300 0.165 0.000 1.114 115 R HN 0.471 nan 8.270 nan 0.000 0.547 116 I N 1.880 122.538 120.570 0.146 0.000 2.499 116 I HA 0.213 4.383 4.170 0.001 0.000 0.288 116 I C -0.463 175.716 176.117 0.103 0.000 1.048 116 I CA -0.998 60.376 61.300 0.123 0.000 1.062 116 I CB 2.098 40.189 38.000 0.151 0.000 1.238 116 I HN -0.276 nan 8.210 nan 0.000 0.426 117 K N 6.271 126.712 120.400 0.067 0.000 2.480 117 K HA 0.342 4.662 4.320 0.001 0.000 0.241 117 K C -0.451 176.185 176.600 0.061 0.000 1.261 117 K CA 0.062 56.378 56.287 0.047 0.000 1.193 117 K CB -0.429 32.086 32.500 0.026 0.000 1.598 117 K HN 0.610 nan 8.250 nan 0.000 0.278 118 E N 0.588 120.844 120.200 0.093 0.000 2.393 118 E HA 0.329 4.679 4.350 0.001 0.000 0.273 118 E C -0.678 176.008 176.600 0.144 0.000 0.918 118 E CA -0.997 55.465 56.400 0.104 0.000 0.773 118 E CB 1.497 31.264 29.700 0.112 0.000 1.275 118 E HN 0.119 nan 8.360 nan 0.000 0.451 119 N N 0.296 119.080 118.700 0.140 0.000 2.489 119 N HA 0.443 5.183 4.740 0.001 0.000 0.284 119 N C -0.858 174.794 175.510 0.237 0.000 1.158 119 N CA -0.405 52.758 53.050 0.188 0.000 0.965 119 N CB 1.480 40.048 38.487 0.135 0.000 1.195 119 N HN 0.515 nan 8.380 nan 0.000 0.506 120 A N 0.034 123.061 122.820 0.345 0.000 2.354 120 A HA 0.594 4.915 4.320 0.001 0.000 0.269 120 A C 0.559 178.278 177.584 0.226 0.000 1.109 120 A CA -0.192 52.034 52.037 0.316 0.000 0.800 120 A CB 0.333 19.599 19.000 0.442 0.000 1.045 120 A HN 0.733 nan 8.150 nan 0.000 0.489 121 A N 1.114 124.012 122.820 0.130 0.000 2.419 121 A HA 0.672 4.992 4.320 0.001 0.000 0.233 121 A C 0.696 178.285 177.584 0.008 0.000 1.217 121 A CA 0.908 52.992 52.037 0.078 0.000 0.944 121 A CB -0.041 19.000 19.000 0.068 0.000 1.025 121 A HN 2.175 nan 8.150 nan 0.000 0.524 122 A N -0.418 122.385 122.820 -0.029 0.000 2.604 122 A HA 0.716 5.036 4.320 0.001 0.000 0.295 122 A C -1.442 176.012 177.584 -0.217 0.000 1.067 122 A CA -0.367 51.601 52.037 -0.114 0.000 0.683 122 A CB 0.767 19.732 19.000 -0.058 0.000 1.281 122 A HN 0.237 nan 8.150 nan 0.000 0.407 123 I N 1.117 121.498 120.570 -0.314 0.000 2.436 123 I HA 0.620 4.790 4.170 0.001 0.000 0.289 123 I C 0.369 176.362 176.117 -0.207 0.000 1.010 123 I CA -0.545 60.475 61.300 -0.467 0.000 1.098 123 I CB 1.987 39.562 38.000 -0.708 0.000 1.266 123 I HN 0.818 nan 8.210 nan 0.000 0.434 124 A N 5.670 128.420 122.820 -0.116 0.000 2.337 124 A HA 0.755 5.076 4.320 0.001 0.000 0.331 124 A C -1.690 175.960 177.584 0.110 0.000 1.137 124 A CA -0.388 51.660 52.037 0.019 0.000 0.807 124 A CB 1.420 20.436 19.000 0.026 0.000 1.250 124 A HN 0.606 nan 8.150 nan 0.000 0.468 125 Y N 2.546 122.798 120.300 -0.081 0.000 2.331 125 Y HA 0.490 5.041 4.550 0.000 0.000 0.326 125 Y C -1.383 174.382 175.900 -0.223 0.000 1.020 125 Y CA -2.061 55.878 58.100 -0.268 0.000 1.136 125 Y CB 1.321 39.713 38.460 -0.114 0.000 1.157 125 Y HN 0.665 nan 8.280 nan 0.000 0.444 126 N N 4.277 122.876 118.700 -0.168 0.000 2.258 126 N HA 0.861 5.601 4.740 0.001 0.000 0.299 126 N C -1.612 173.747 175.510 -0.252 0.000 1.047 126 N CA -0.415 52.506 53.050 -0.215 0.000 0.814 126 N CB 2.156 40.594 38.487 -0.082 0.000 1.413 126 N HN 0.758 nan 8.380 nan 0.000 0.478 127 A N 0.671 123.328 122.820 -0.271 0.000 2.580 127 A HA 0.273 4.593 4.320 0.001 0.000 0.301 127 A C 0.301 177.770 177.584 -0.192 0.000 1.054 127 A CA -0.433 51.471 52.037 -0.222 0.000 0.751 127 A CB 1.063 19.919 19.000 -0.240 0.000 1.275 127 A HN 0.565 nan 8.150 nan 0.000 0.403 128 E N 1.394 121.507 120.200 -0.145 0.000 2.122 128 E HA 0.017 4.367 4.350 0.001 0.000 0.190 128 E C 0.393 176.920 176.600 -0.122 0.000 0.977 128 E CA 1.758 58.086 56.400 -0.119 0.000 0.820 128 E CB 0.160 29.803 29.700 -0.094 0.000 0.770 128 E HN 0.580 nan 8.360 nan 0.000 0.462 129 N N 0.025 118.644 118.700 -0.136 0.000 2.727 129 N HA 0.154 4.894 4.740 0.001 0.000 0.252 129 N C -1.746 173.661 175.510 -0.173 0.000 1.283 129 N CA -0.124 52.843 53.050 -0.138 0.000 0.782 129 N CB 0.964 39.375 38.487 -0.127 0.000 1.199 129 N HN 0.007 nan 8.380 nan 0.000 0.520 130 S N 1.798 117.397 115.700 -0.168 0.000 2.560 130 S HA 0.064 4.534 4.470 0.001 0.000 0.284 130 S C 1.252 175.694 174.600 -0.263 0.000 1.327 130 S CA -0.336 57.761 58.200 -0.171 0.000 1.055 130 S CB 0.337 63.501 63.200 -0.059 0.000 0.868 130 S HN 0.503 nan 8.310 nan 0.000 0.506 131 L N 4.580 125.522 121.223 -0.469 0.000 2.313 131 L HA 0.353 4.693 4.340 0.001 0.000 0.214 131 L C 0.013 176.413 176.870 -0.783 0.000 1.119 131 L CA 1.281 55.639 54.840 -0.804 0.000 0.809 131 L CB -0.777 40.576 42.059 -1.178 0.000 0.933 131 L HN 0.643 nan 8.230 nan 0.000 0.449 132 F N -2.177 117.791 119.950 0.031 0.000 2.631 132 F HA 0.446 4.973 4.527 0.000 0.000 0.350 132 F C 1.066 176.939 175.800 0.121 0.000 1.080 132 F CA -1.112 56.941 58.000 0.089 0.000 1.026 132 F CB 0.542 39.603 39.000 0.101 0.000 1.347 132 F HN -0.284 nan 8.300 nan 0.000 0.501 133 S N -0.425 115.473 115.700 0.329 0.000 2.614 133 S HA 0.420 4.890 4.470 0.001 0.000 0.265 133 S C -0.367 174.375 174.600 0.237 0.000 1.303 133 S CA -0.623 57.694 58.200 0.195 0.000 1.000 133 S CB 1.392 64.662 63.200 0.116 0.000 0.935 133 S HN 0.590 nan 8.310 nan 0.000 0.551 134 S N 2.254 118.030 115.700 0.127 0.000 2.659 134 S HA 0.596 5.066 4.470 0.001 0.000 0.312 134 S C -2.383 172.151 174.600 -0.110 0.000 1.114 134 S CA -1.333 56.922 58.200 0.092 0.000 1.063 134 S CB 0.610 63.872 63.200 0.103 0.000 0.996 134 S HN 0.773 nan 8.310 nan 0.000 0.478 135 P HA 0.500 nan 4.420 nan 0.000 0.293 135 P C -0.697 176.538 177.300 -0.107 0.000 1.304 135 P CA -0.583 62.255 63.100 -0.436 0.000 0.767 135 P CB 0.575 31.589 31.700 -1.144 0.000 1.247 136 V N -4.223 115.668 119.914 -0.038 0.000 2.667 136 V HA 0.518 4.638 4.120 0.001 0.000 0.308 136 V C 0.094 176.163 176.094 -0.042 0.000 1.048 136 V CA -0.572 61.688 62.300 -0.068 0.000 0.928 136 V CB 0.976 32.679 31.823 -0.199 0.000 1.004 136 V HN 0.464 nan 8.190 nan 0.000 0.444 137 T N 3.407 117.944 114.554 -0.028 0.000 2.794 137 T HA 0.550 4.901 4.350 0.001 0.000 0.296 137 T C -0.254 174.406 174.700 -0.068 0.000 0.949 137 T CA -0.035 62.072 62.100 0.010 0.000 1.101 137 T CB 0.926 69.810 68.868 0.027 0.000 0.905 137 T HN 0.722 nan 8.240 nan 0.000 0.516 138 V N 4.693 124.574 119.914 -0.054 0.000 2.443 138 V HA 0.362 4.482 4.120 0.001 0.000 0.293 138 V C -0.460 175.643 176.094 0.016 0.000 1.021 138 V CA -0.999 61.272 62.300 -0.048 0.000 0.848 138 V CB 1.851 33.635 31.823 -0.066 0.000 0.998 138 V HN 0.812 nan 8.190 nan 0.000 0.424 139 D N 3.645 124.044 120.400 -0.003 0.000 2.349 139 D HA 0.467 5.108 4.640 0.001 0.000 0.232 139 D C -0.693 175.585 176.300 -0.036 0.000 1.071 139 D CA -0.075 53.897 54.000 -0.048 0.000 0.832 139 D CB 2.624 43.399 40.800 -0.041 0.000 1.086 139 D HN 0.294 nan 8.370 nan 0.000 0.504 140 V N 4.297 124.189 119.914 -0.036 0.000 2.398 140 V HA 0.243 4.363 4.120 0.001 0.000 0.286 140 V C 0.114 176.151 176.094 -0.095 0.000 1.026 140 V CA -0.694 61.662 62.300 0.093 0.000 0.868 140 V CB 1.530 33.514 31.823 0.269 0.000 0.982 140 V HN 0.479 nan 8.190 nan 0.000 0.443 141 H N 3.093 122.253 119.070 0.151 0.000 2.529 141 H HA 0.352 4.908 4.556 0.001 0.000 0.348 141 H C 0.979 176.332 175.328 0.042 0.000 1.152 141 H CA -0.173 55.921 56.048 0.077 0.000 1.202 141 H CB 2.375 32.161 29.762 0.041 0.000 1.562 141 H HN 0.721 nan 8.280 nan 0.000 0.515 142 G N 1.890 110.766 108.800 0.126 0.000 2.551 142 G HA2 0.120 4.081 3.960 0.001 0.000 0.216 142 G HA3 0.120 4.081 3.960 0.001 0.000 0.216 142 G C 0.479 175.383 174.900 0.007 0.000 1.137 142 G CA 0.341 45.466 45.100 0.042 0.000 0.798 142 G HN 0.542 nan 8.290 nan 0.000 0.536 143 L N -3.057 118.192 121.223 0.043 0.000 2.622 143 L HA 0.691 5.032 4.340 0.001 0.000 0.258 143 L C -1.183 175.680 176.870 -0.012 0.000 0.996 143 L CA -1.424 53.413 54.840 -0.004 0.000 0.858 143 L CB 1.510 43.565 42.059 -0.007 0.000 1.449 143 L HN -0.135 nan 8.230 nan 0.000 0.411 144 L N 4.008 125.197 121.223 -0.057 0.000 2.534 144 L HA 0.355 4.695 4.340 0.001 0.000 0.271 144 L C -1.885 174.928 176.870 -0.096 0.000 1.178 144 L CA -0.350 54.427 54.840 -0.106 0.000 0.907 144 L CB -0.043 41.972 42.059 -0.073 0.000 1.164 144 L HN 0.564 nan 8.230 nan 0.000 0.482 145 P HA 0.311 nan 4.420 nan 0.000 0.276 145 P C -2.668 174.594 177.300 -0.064 0.000 1.252 145 P CA -1.461 61.588 63.100 -0.086 0.000 0.802 145 P CB -0.226 31.408 31.700 -0.110 0.000 1.035 146 P HA 0.134 nan 4.420 nan 0.000 0.266 146 P C -0.527 176.754 177.300 -0.030 0.000 1.195 146 P CA 0.479 63.565 63.100 -0.023 0.000 0.768 146 P CB 0.236 31.930 31.700 -0.010 0.000 0.838 147 L N 4.498 125.705 121.223 -0.027 0.000 2.322 147 L HA 0.513 4.854 4.340 0.001 0.000 0.279 147 L C -1.561 175.298 176.870 -0.018 0.000 1.036 147 L CA -2.045 52.778 54.840 -0.028 0.000 0.807 147 L CB 0.680 42.722 42.059 -0.029 0.000 1.226 147 L HN 0.326 nan 8.230 nan 0.000 0.433 148 P HA 0.208 nan 4.420 nan 0.000 0.274 148 P C -2.131 175.163 177.300 -0.010 0.000 1.237 148 P CA -1.206 61.888 63.100 -0.010 0.000 0.793 148 P CB 0.289 31.984 31.700 -0.009 0.000 0.977 149 P HA -0.000 nan 4.420 nan 0.000 0.228 149 P C -0.508 176.789 177.300 -0.006 0.000 1.151 149 P CA 1.126 64.222 63.100 -0.006 0.000 0.770 149 P CB 0.262 31.959 31.700 -0.004 0.000 0.786 150 A N 0.000 122.816 122.820 -0.006 0.000 2.254 150 A HA 0.000 4.320 4.320 0.001 0.000 0.244 150 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 150 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486