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 1xsr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLQVLPLSQE AFSAYGDVIE TQQRDFFHIN NGLVERYHDL ALVEILEQDR DATA SEQUENCE TLISINRAQP ANLPLTIHEL ERHPLGTQAF IPXKGEVFVV VVALGDDKPD DATA SEQUENCE LSTLRAFITN GEQGVNYHRN VWHHPLFAWQ RVTDFLTIDR GGSXXCDVES DATA SEQUENCE IPEQELCFA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.545 176.600 -0.091 0.000 0.988 2 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 3 L N 2.892 124.040 121.223 -0.126 0.000 2.415 3 L HA 0.280 4.763 4.340 0.237 0.000 0.268 3 L C -0.750 175.984 176.870 -0.226 0.000 0.984 3 L CA -0.236 54.509 54.840 -0.159 0.000 0.853 3 L CB 1.534 43.499 42.059 -0.158 0.000 1.215 3 L HN 0.423 nan 8.230 nan 0.000 0.419 4 Q N 3.212 122.887 119.800 -0.208 0.000 2.330 4 Q HA 0.246 4.728 4.340 0.237 0.000 0.279 4 Q C -0.610 175.194 176.000 -0.327 0.000 1.024 4 Q CA 0.032 55.688 55.803 -0.244 0.000 0.900 4 Q CB 1.552 30.192 28.738 -0.162 0.000 1.221 4 Q HN 0.498 nan 8.270 nan 0.000 0.396 5 V N 4.954 124.617 119.914 -0.419 0.000 2.350 5 V HA 0.258 4.520 4.120 0.237 0.000 0.276 5 V C 0.093 176.046 176.094 -0.235 0.000 1.028 5 V CA -0.553 61.496 62.300 -0.418 0.000 0.860 5 V CB 0.693 32.146 31.823 -0.616 0.000 0.990 5 V HN 0.502 nan 8.190 nan 0.000 0.453 6 L N 6.743 127.821 121.223 -0.242 0.000 2.387 6 L HA 0.612 5.095 4.340 0.237 0.000 0.266 6 L C -2.410 174.511 176.870 0.085 0.000 1.059 6 L CA -1.975 52.822 54.840 -0.072 0.000 0.801 6 L CB 0.175 42.195 42.059 -0.064 0.000 1.223 6 L HN 0.353 nan 8.230 nan 0.000 0.456 7 P HA 0.116 nan 4.420 nan 0.000 0.271 7 P C -0.858 176.538 177.300 0.159 0.000 1.218 7 P CA -0.389 62.767 63.100 0.093 0.000 0.780 7 P CB 0.579 32.309 31.700 0.050 0.000 0.901 8 L N 3.193 124.419 121.223 0.004 0.000 2.349 8 L HA 0.492 4.975 4.340 0.237 0.000 0.275 8 L C -0.097 176.652 176.870 -0.202 0.000 1.115 8 L CA 0.765 55.475 54.840 -0.217 0.000 0.820 8 L CB 0.050 41.857 42.059 -0.420 0.000 1.135 8 L HN 0.547 nan 8.230 nan 0.000 0.445 9 S N 2.804 118.361 115.700 -0.238 0.000 2.579 9 S HA 0.366 4.979 4.470 0.237 0.000 0.272 9 S C 0.183 174.715 174.600 -0.112 0.000 1.141 9 S CA -0.800 57.324 58.200 -0.126 0.000 0.843 9 S CB 1.464 64.645 63.200 -0.033 0.000 1.122 9 S HN 0.596 nan 8.310 nan 0.000 0.468 10 Q N 0.910 120.675 119.800 -0.058 0.000 2.119 10 Q HA -0.068 4.415 4.340 0.237 0.000 0.201 10 Q C 1.633 177.653 176.000 0.034 0.000 0.972 10 Q CA 1.658 57.458 55.803 -0.005 0.000 0.847 10 Q CB -0.322 28.410 28.738 -0.009 0.000 0.903 10 Q HN 0.899 nan 8.270 nan 0.000 0.433 11 E N -0.089 120.127 120.200 0.026 0.000 2.023 11 E HA -0.164 4.328 4.350 0.237 0.000 0.196 11 E C 1.739 178.385 176.600 0.077 0.000 1.003 11 E CA 1.131 57.557 56.400 0.045 0.000 0.809 11 E CB -0.018 29.707 29.700 0.042 0.000 0.755 11 E HN 0.317 nan 8.360 nan 0.000 0.449 12 A N -0.197 122.685 122.820 0.104 0.000 2.121 12 A HA -0.119 4.344 4.320 0.237 0.000 0.218 12 A C 1.643 179.383 177.584 0.260 0.000 1.154 12 A CA 0.698 52.858 52.037 0.205 0.000 0.679 12 A CB -0.291 18.894 19.000 0.308 0.000 0.795 12 A HN 0.354 nan 8.150 nan 0.000 0.458 13 F N 0.554 120.445 119.950 -0.099 0.000 2.695 13 F HA 0.075 4.743 4.527 0.235 0.000 0.303 13 F C 2.273 178.087 175.800 0.022 0.000 1.091 13 F CA 0.557 58.513 58.000 -0.073 0.000 1.300 13 F CB 0.027 38.788 39.000 -0.399 0.000 1.071 13 F HN 0.274 nan 8.300 nan 0.000 0.578 14 S N 0.352 116.066 115.700 0.024 0.000 2.387 14 S HA -0.265 4.348 4.470 0.237 0.000 0.230 14 S C 2.207 176.727 174.600 -0.133 0.000 1.035 14 S CA 1.186 59.365 58.200 -0.036 0.000 1.014 14 S CB -0.954 62.247 63.200 0.002 0.000 0.836 14 S HN 0.321 nan 8.310 nan 0.000 0.466 15 A N -0.274 122.373 122.820 -0.288 0.000 2.167 15 A HA 0.283 4.746 4.320 0.237 0.000 0.214 15 A C 1.571 178.812 177.584 -0.570 0.000 1.151 15 A CA 0.548 52.325 52.037 -0.434 0.000 0.735 15 A CB -0.534 18.114 19.000 -0.586 0.000 0.802 15 A HN 0.680 nan 8.150 nan 0.000 0.467 16 Y N -1.378 118.673 120.300 -0.415 0.000 2.498 16 Y HA 0.451 5.142 4.550 0.236 0.000 0.259 16 Y C 1.453 176.853 175.900 -0.834 0.000 1.086 16 Y CA 0.114 57.883 58.100 -0.552 0.000 1.287 16 Y CB 0.360 38.333 38.460 -0.811 0.000 1.146 16 Y HN 0.387 nan 8.280 nan 0.000 0.523 17 G N -0.927 107.249 108.800 -1.039 0.000 2.360 17 G HA2 0.151 4.253 3.960 0.237 0.000 0.276 17 G HA3 0.151 4.253 3.960 0.237 0.000 0.276 17 G C -2.121 172.541 174.900 -0.397 0.000 1.256 17 G CA -0.937 43.434 45.100 -1.214 0.000 0.890 17 G HN -0.148 nan 8.290 nan 0.000 0.486 18 D N -0.166 120.190 120.400 -0.073 0.000 2.252 18 D HA 0.538 5.321 4.640 0.237 0.000 0.245 18 D C -0.415 175.924 176.300 0.064 0.000 1.009 18 D CA -0.291 53.749 54.000 0.066 0.000 0.870 18 D CB 2.544 43.371 40.800 0.044 0.000 1.251 18 D HN 0.262 nan 8.370 nan 0.000 0.460 19 V N 2.081 121.990 119.914 -0.008 0.000 2.370 19 V HA 0.227 4.490 4.120 0.237 0.000 0.279 19 V C 0.149 176.179 176.094 -0.107 0.000 1.029 19 V CA -0.760 61.455 62.300 -0.143 0.000 0.870 19 V CB 1.115 32.816 31.823 -0.203 0.000 0.984 19 V HN 0.351 nan 8.190 nan 0.000 0.451 20 I N 6.261 126.766 120.570 -0.108 0.000 2.294 20 I HA 0.382 4.694 4.170 0.237 0.000 0.295 20 I C 0.436 176.488 176.117 -0.109 0.000 1.098 20 I CA 0.502 61.748 61.300 -0.089 0.000 1.277 20 I CB -0.046 37.917 38.000 -0.061 0.000 1.434 20 I HN 0.897 nan 8.210 nan 0.000 0.498 21 E N 2.196 122.313 120.200 -0.138 0.000 2.437 21 E HA 0.484 4.976 4.350 0.237 0.000 0.280 21 E C -0.261 176.182 176.600 -0.262 0.000 1.044 21 E CA -0.614 55.680 56.400 -0.176 0.000 0.826 21 E CB 1.161 30.771 29.700 -0.149 0.000 1.358 21 E HN 0.283 nan 8.360 nan 0.000 0.459 22 T N -2.618 111.719 114.554 -0.362 0.000 3.018 22 T HA 0.045 4.537 4.350 0.237 0.000 0.246 22 T C 0.786 175.308 174.700 -0.297 0.000 1.026 22 T CA 0.183 61.905 62.100 -0.631 0.000 1.081 22 T CB -0.087 68.112 68.868 -1.115 0.000 0.970 22 T HN 0.482 nan 8.240 nan 0.000 0.475 23 Q N 2.028 121.717 119.800 -0.185 0.000 2.436 23 Q HA -0.094 4.389 4.340 0.237 0.000 0.326 23 Q C -0.250 175.737 176.000 -0.021 0.000 1.079 23 Q CA 0.427 56.185 55.803 -0.076 0.000 1.049 23 Q CB -0.039 28.656 28.738 -0.071 0.000 1.047 23 Q HN 0.323 nan 8.270 nan 0.000 0.386 24 Q N 0.902 120.726 119.800 0.041 0.000 2.480 24 Q HA -0.237 4.245 4.340 0.237 0.000 0.265 24 Q C -1.073 174.971 176.000 0.074 0.000 1.072 24 Q CA 1.198 57.038 55.803 0.061 0.000 1.018 24 Q CB -1.140 27.613 28.738 0.026 0.000 1.433 24 Q HN 0.639 nan 8.270 nan 0.000 0.513 25 R N 0.798 121.379 120.500 0.135 0.000 2.664 25 R HA 0.447 4.929 4.340 0.237 0.000 0.286 25 R C -0.107 176.336 176.300 0.238 0.000 0.967 25 R CA -0.908 55.275 56.100 0.139 0.000 0.933 25 R CB 0.900 31.258 30.300 0.096 0.000 1.146 25 R HN -0.069 nan 8.270 nan 0.000 0.468 26 D N 2.323 122.752 120.400 0.048 0.000 2.382 26 D HA 0.273 5.056 4.640 0.237 0.000 0.245 26 D C -0.066 176.174 176.300 -0.101 0.000 1.120 26 D CA 0.480 54.447 54.000 -0.054 0.000 0.890 26 D CB 0.366 41.137 40.800 -0.048 0.000 1.201 26 D HN 0.275 nan 8.370 nan 0.000 0.433 27 F N -0.610 119.144 119.950 -0.328 0.000 2.626 27 F HA 0.676 4.698 4.527 -0.842 0.000 0.311 27 F C -1.548 173.977 175.800 -0.460 0.000 1.088 27 F CA -1.468 56.166 58.000 -0.610 0.000 0.949 27 F CB 0.784 39.060 39.000 -1.207 0.000 1.322 27 F HN -0.035 nan 8.300 nan 0.000 0.461 28 F N 0.548 120.520 119.950 0.035 0.000 2.450 28 F HA 0.503 5.315 4.527 0.475 0.000 0.332 28 F C -0.030 175.804 175.800 0.056 0.000 1.093 28 F CA -1.049 56.944 58.000 -0.013 0.000 1.003 28 F CB 0.870 39.855 39.000 -0.025 0.000 1.151 28 F HN 0.498 nan 8.300 nan 0.000 0.474 29 H N 2.802 122.043 119.070 0.285 0.000 2.580 29 H HA 0.476 5.223 4.556 0.318 0.000 0.322 29 H C -0.306 175.107 175.328 0.142 0.000 1.082 29 H CA -0.096 56.079 56.048 0.212 0.000 1.383 29 H CB 0.670 30.524 29.762 0.154 0.000 1.450 29 H HN 0.248 nan 8.280 nan 0.000 0.505 30 I N 2.682 123.376 120.570 0.206 0.000 2.569 30 I HA 0.229 4.541 4.170 0.237 0.000 0.296 30 I C 0.652 176.831 176.117 0.104 0.000 1.028 30 I CA -0.608 60.769 61.300 0.128 0.000 1.082 30 I CB 1.055 39.115 38.000 0.101 0.000 1.264 30 I HN 0.932 nan 8.210 nan 0.000 0.429 31 N N 2.433 121.176 118.700 0.071 0.000 6.506 31 N HA -0.285 4.598 4.740 0.237 0.000 0.396 31 N C 0.607 176.152 175.510 0.058 0.000 0.931 31 N CA 0.662 53.744 53.050 0.053 0.000 1.204 31 N CB -0.442 38.073 38.487 0.048 0.000 0.829 31 N HN 0.758 nan 8.380 nan 0.000 0.351 32 N N 0.590 119.316 118.700 0.043 0.000 2.417 32 N HA -0.040 4.842 4.740 0.237 0.000 0.187 32 N C 0.970 176.514 175.510 0.057 0.000 1.027 32 N CA 2.085 55.157 53.050 0.036 0.000 0.891 32 N CB -0.223 38.279 38.487 0.026 0.000 0.956 32 N HN 0.692 nan 8.380 nan 0.000 0.442 33 G N -2.269 106.586 108.800 0.092 0.000 2.456 33 G HA2 -0.118 3.984 3.960 0.237 0.000 0.208 33 G HA3 -0.118 3.984 3.960 0.237 0.000 0.208 33 G C 0.500 175.469 174.900 0.115 0.000 1.004 33 G CA 0.065 45.258 45.100 0.155 0.000 0.791 33 G HN 0.106 nan 8.290 nan 0.000 0.537 34 L N 0.300 121.568 121.223 0.075 0.000 2.131 34 L HA 0.190 4.673 4.340 0.237 0.000 0.210 34 L C 1.224 178.117 176.870 0.039 0.000 1.092 34 L CA 1.322 56.191 54.840 0.049 0.000 0.759 34 L CB -1.131 40.950 42.059 0.037 0.000 0.903 34 L HN 0.192 nan 8.230 nan 0.000 0.435 35 V N -0.594 119.349 119.914 0.048 0.000 2.735 35 V HA 0.350 4.612 4.120 0.237 0.000 0.310 35 V C -0.246 175.848 176.094 0.001 0.000 1.061 35 V CA -1.007 61.308 62.300 0.025 0.000 0.913 35 V CB 2.610 34.456 31.823 0.039 0.000 1.005 35 V HN 0.124 nan 8.190 nan 0.000 0.428 36 E N 2.855 123.001 120.200 -0.090 0.000 2.165 36 E HA 0.498 4.990 4.350 0.237 0.000 0.266 36 E C -0.726 175.762 176.600 -0.186 0.000 0.889 36 E CA -0.715 55.524 56.400 -0.268 0.000 0.756 36 E CB 2.540 31.819 29.700 -0.703 0.000 1.131 36 E HN 0.518 nan 8.360 nan 0.000 0.411 37 R N 3.523 123.974 120.500 -0.083 0.000 2.310 37 R HA 0.227 4.709 4.340 0.237 0.000 0.324 37 R C -1.291 174.969 176.300 -0.067 0.000 0.955 37 R CA -0.500 55.618 56.100 0.030 0.000 0.830 37 R CB 0.460 30.874 30.300 0.190 0.000 1.154 37 R HN 0.483 nan 8.270 nan 0.000 0.458 38 Y N 5.750 126.060 120.300 0.017 0.000 2.676 38 Y HA 0.136 5.209 4.550 0.870 0.000 0.338 38 Y C 0.616 176.448 175.900 -0.113 0.000 1.057 38 Y CA -0.715 57.346 58.100 -0.064 0.000 1.314 38 Y CB -0.026 38.379 38.460 -0.091 0.000 1.164 38 Y HN 0.535 nan 8.280 nan 0.000 0.509 39 H N -0.267 118.746 119.070 -0.095 0.000 2.836 39 H HA -0.016 4.616 4.556 0.127 0.000 0.368 39 H C 0.077 175.416 175.328 0.019 0.000 1.164 39 H CA -0.395 55.642 56.048 -0.019 0.000 1.425 39 H CB 0.350 30.088 29.762 -0.040 0.000 1.414 39 H HN 0.688 nan 8.280 nan 0.000 0.614 40 D N 0.432 120.898 120.400 0.109 0.000 5.634 40 D HA -0.185 4.598 4.640 0.237 0.000 0.182 40 D C 0.099 176.385 176.300 -0.022 0.000 1.159 40 D CA 0.257 54.288 54.000 0.051 0.000 0.915 40 D CB -0.231 40.627 40.800 0.097 0.000 1.209 40 D HN 0.447 nan 8.370 nan 0.000 0.675 41 L N 2.260 123.474 121.223 -0.015 0.000 2.515 41 L HA 0.468 4.951 4.340 0.237 0.000 0.223 41 L C 0.998 177.864 176.870 -0.006 0.000 1.079 41 L CA 1.150 55.972 54.840 -0.030 0.000 0.857 41 L CB -0.086 41.948 42.059 -0.042 0.000 1.050 41 L HN 0.512 nan 8.230 nan 0.000 0.476 42 A N -0.545 122.281 122.820 0.010 0.000 2.455 42 A HA 0.644 5.106 4.320 0.237 0.000 0.300 42 A C -1.390 176.219 177.584 0.041 0.000 1.040 42 A CA -0.444 51.610 52.037 0.027 0.000 0.697 42 A CB 0.859 19.861 19.000 0.002 0.000 1.265 42 A HN -0.042 nan 8.150 nan 0.000 0.407 43 L N 2.669 123.936 121.223 0.074 0.000 2.385 43 L HA 0.284 4.767 4.340 0.237 0.000 0.285 43 L C 0.114 177.011 176.870 0.045 0.000 1.125 43 L CA 0.226 55.099 54.840 0.053 0.000 0.890 43 L CB 0.316 42.400 42.059 0.042 0.000 1.251 43 L HN 0.430 nan 8.230 nan 0.000 0.445 44 V N 2.939 122.866 119.914 0.021 0.000 2.614 44 V HA 0.302 4.564 4.120 0.237 0.000 0.291 44 V C 0.327 176.423 176.094 0.004 0.000 1.049 44 V CA -0.400 61.905 62.300 0.007 0.000 1.038 44 V CB 1.323 33.143 31.823 -0.006 0.000 0.980 44 V HN 0.753 nan 8.190 nan 0.000 0.481 45 E N 4.251 124.452 120.200 0.002 0.000 2.291 45 E HA 0.485 4.977 4.350 0.237 0.000 0.276 45 E C -1.946 174.653 176.600 -0.002 0.000 0.896 45 E CA -0.632 55.767 56.400 -0.002 0.000 0.774 45 E CB 1.616 31.311 29.700 -0.007 0.000 1.227 45 E HN 0.465 nan 8.360 nan 0.000 0.413 46 I N 5.242 125.810 120.570 -0.003 0.000 2.498 46 I HA 0.409 4.722 4.170 0.237 0.000 0.290 46 I C -0.398 175.719 176.117 0.000 0.000 1.032 46 I CA -0.698 60.602 61.300 -0.001 0.000 1.073 46 I CB 1.393 39.391 38.000 -0.003 0.000 1.251 46 I HN 0.556 nan 8.210 nan 0.000 0.426 47 L N 4.869 126.094 121.223 0.003 0.000 2.334 47 L HA 0.490 4.972 4.340 0.237 0.000 0.273 47 L C 0.378 177.251 176.870 0.004 0.000 1.013 47 L CA -0.749 54.092 54.840 0.002 0.000 0.816 47 L CB 1.187 43.247 42.059 0.001 0.000 1.278 47 L HN 0.629 nan 8.230 nan 0.000 0.431 48 E N 1.256 121.458 120.200 0.002 0.000 2.389 48 E HA -0.264 4.229 4.350 0.237 0.000 0.243 48 E C -0.339 176.264 176.600 0.004 0.000 1.154 48 E CA 0.439 56.841 56.400 0.003 0.000 0.723 48 E CB -0.972 28.730 29.700 0.004 0.000 1.261 48 E HN 0.580 nan 8.360 nan 0.000 0.390 49 Q N -0.078 119.724 119.800 0.003 0.000 2.887 49 Q HA 0.025 4.508 4.340 0.237 0.000 0.211 49 Q C -0.327 175.675 176.000 0.002 0.000 0.879 49 Q CA -0.277 55.528 55.803 0.004 0.000 1.210 49 Q CB 0.952 29.693 28.738 0.005 0.000 1.663 49 Q HN 0.032 nan 8.270 nan 0.000 0.582 50 D N 2.094 122.495 120.400 0.002 0.000 2.178 50 D HA -0.094 4.688 4.640 0.237 0.000 0.201 50 D C 0.181 176.481 176.300 0.001 0.000 0.980 50 D CA 1.259 55.260 54.000 0.001 0.000 0.842 50 D CB 0.559 41.360 40.800 0.002 0.000 0.948 50 D HN 0.515 nan 8.370 nan 0.000 0.472 51 R N 0.434 120.934 120.500 0.001 0.000 2.407 51 R HA 0.387 4.869 4.340 0.237 0.000 0.303 51 R C -0.521 175.777 176.300 -0.003 0.000 0.981 51 R CA -0.481 55.619 56.100 -0.001 0.000 0.905 51 R CB 0.025 30.326 30.300 0.000 0.000 1.099 51 R HN -0.224 nan 8.270 nan 0.000 0.459 52 T N 2.667 117.217 114.554 -0.006 0.000 2.899 52 T HA 0.454 4.946 4.350 0.237 0.000 0.284 52 T C -0.111 174.581 174.700 -0.015 0.000 1.004 52 T CA -0.404 61.688 62.100 -0.013 0.000 1.043 52 T CB 0.769 69.628 68.868 -0.016 0.000 1.013 52 T HN 0.344 nan 8.240 nan 0.000 0.518 53 L N 2.297 123.506 121.223 -0.023 0.000 2.362 53 L HA 0.546 5.029 4.340 0.237 0.000 0.271 53 L C -0.880 175.970 176.870 -0.033 0.000 1.002 53 L CA -0.603 54.224 54.840 -0.022 0.000 0.818 53 L CB 1.742 43.791 42.059 -0.016 0.000 1.298 53 L HN 0.483 nan 8.230 nan 0.000 0.420 54 I N 2.110 122.667 120.570 -0.023 0.000 2.389 54 I HA 0.621 4.933 4.170 0.237 0.000 0.288 54 I C 0.119 176.229 176.117 -0.013 0.000 0.999 54 I CA -0.228 61.056 61.300 -0.026 0.000 1.129 54 I CB 1.218 39.208 38.000 -0.018 0.000 1.288 54 I HN 0.707 nan 8.210 nan 0.000 0.444 55 S N 6.731 122.424 115.700 -0.012 0.000 2.794 55 S HA 0.801 5.413 4.470 0.237 0.000 0.299 55 S C -0.839 173.779 174.600 0.030 0.000 1.179 55 S CA -0.766 57.441 58.200 0.012 0.000 0.838 55 S CB 2.355 65.567 63.200 0.020 0.000 1.206 55 S HN 0.346 nan 8.310 nan 0.000 0.523 56 I N 1.497 122.099 120.570 0.052 0.000 2.439 56 I HA 0.379 4.692 4.170 0.237 0.000 0.285 56 I C -1.270 174.915 176.117 0.113 0.000 1.021 56 I CA -0.587 60.760 61.300 0.078 0.000 1.091 56 I CB 1.779 39.809 38.000 0.049 0.000 1.242 56 I HN 0.609 nan 8.210 nan 0.000 0.439 57 N N 5.083 123.895 118.700 0.186 0.000 2.457 57 N HA 0.301 5.183 4.740 0.237 0.000 0.250 57 N C -0.371 175.272 175.510 0.221 0.000 0.982 57 N CA -0.631 52.544 53.050 0.209 0.000 0.941 57 N CB 1.007 39.662 38.487 0.280 0.000 1.120 57 N HN 0.401 nan 8.380 nan 0.000 0.505 58 R N 2.452 123.041 120.500 0.148 0.000 2.296 58 R HA 0.511 4.994 4.340 0.237 0.000 0.327 58 R C -0.962 175.423 176.300 0.142 0.000 1.137 58 R CA -0.411 55.763 56.100 0.124 0.000 1.020 58 R CB 0.103 30.446 30.300 0.073 0.000 1.110 58 R HN 0.537 nan 8.270 nan 0.000 0.499 59 A N 4.000 126.942 122.820 0.204 0.000 2.290 59 A HA 0.345 4.808 4.320 0.237 0.000 0.310 59 A C -0.474 177.220 177.584 0.184 0.000 1.202 59 A CA -0.749 51.407 52.037 0.198 0.000 0.837 59 A CB 0.913 20.048 19.000 0.225 0.000 1.139 59 A HN 0.635 nan 8.150 nan 0.000 0.509 60 Q N 1.896 121.792 119.800 0.160 0.000 2.417 60 Q HA 0.323 4.805 4.340 0.237 0.000 0.241 60 Q C -2.218 173.900 176.000 0.197 0.000 1.008 60 Q CA -1.681 54.207 55.803 0.141 0.000 0.901 60 Q CB 0.424 29.228 28.738 0.110 0.000 1.259 60 Q HN 0.570 nan 8.270 nan 0.000 0.489 61 P HA 0.206 nan 4.420 nan 0.000 0.277 61 P C -1.238 176.179 177.300 0.195 0.000 1.240 61 P CA -0.234 62.987 63.100 0.202 0.000 0.798 61 P CB 0.816 32.568 31.700 0.087 0.000 0.979 62 A N 2.807 125.788 122.820 0.268 0.000 2.279 62 A HA 0.286 4.748 4.320 0.237 0.000 0.303 62 A C 0.273 177.894 177.584 0.063 0.000 1.108 62 A CA -0.777 51.334 52.037 0.124 0.000 0.830 62 A CB -0.177 18.802 19.000 -0.036 0.000 1.106 62 A HN 0.596 nan 8.150 nan 0.000 0.493 63 N N 0.358 119.071 118.700 0.020 0.000 2.497 63 N HA 0.293 5.175 4.740 0.237 0.000 0.268 63 N C -0.914 174.610 175.510 0.023 0.000 1.171 63 N CA -0.046 53.010 53.050 0.009 0.000 0.948 63 N CB 0.519 39.009 38.487 0.004 0.000 1.069 63 N HN 0.495 nan 8.380 nan 0.000 0.460 64 L N 3.823 125.054 121.223 0.012 0.000 2.312 64 L HA 0.400 4.882 4.340 0.237 0.000 0.281 64 L C -1.442 175.451 176.870 0.039 0.000 1.070 64 L CA -1.700 53.168 54.840 0.047 0.000 0.805 64 L CB 0.664 42.720 42.059 -0.004 0.000 1.174 64 L HN 0.401 nan 8.230 nan 0.000 0.434 65 P HA 0.119 nan 4.420 nan 0.000 0.275 65 P C -0.807 176.552 177.300 0.098 0.000 1.227 65 P CA -0.677 62.491 63.100 0.114 0.000 0.781 65 P CB 1.225 32.978 31.700 0.089 0.000 0.906 66 L N 2.396 123.715 121.223 0.161 0.000 2.453 66 L HA 0.204 4.686 4.340 0.237 0.000 0.272 66 L C 0.506 177.365 176.870 -0.018 0.000 1.182 66 L CA 1.231 56.110 54.840 0.065 0.000 0.858 66 L CB 0.241 42.387 42.059 0.146 0.000 1.120 66 L HN 0.694 nan 8.230 nan 0.000 0.474 67 T N 5.999 120.507 114.554 -0.077 0.000 3.262 67 T HA 0.352 4.845 4.350 0.237 0.000 0.336 67 T C -0.254 174.422 174.700 -0.040 0.000 0.911 67 T CA -0.614 61.453 62.100 -0.055 0.000 1.154 67 T CB -0.310 68.546 68.868 -0.019 0.000 1.007 67 T HN 0.452 nan 8.240 nan 0.000 0.488 68 I N 2.995 123.498 120.570 -0.112 0.000 2.886 68 I HA 0.618 4.930 4.170 0.237 0.000 0.299 68 I C 0.937 177.110 176.117 0.094 0.000 1.044 68 I CA -0.461 60.782 61.300 -0.094 0.000 1.310 68 I CB 0.884 38.680 38.000 -0.340 0.000 1.441 68 I HN 0.753 nan 8.210 nan 0.000 0.578 69 H N 0.879 119.968 119.070 0.032 0.000 3.770 69 H HA 0.299 4.997 4.556 0.238 0.000 0.264 69 H C -0.678 174.671 175.328 0.035 0.000 1.164 69 H CA -0.385 55.672 56.048 0.015 0.000 1.158 69 H CB -0.051 29.712 29.762 0.001 0.000 1.653 69 H HN 0.775 nan 8.280 nan 0.000 0.795 70 E N 1.568 121.571 120.200 -0.327 0.000 2.359 70 E HA 0.594 5.087 4.350 0.237 0.000 0.266 70 E C -1.481 175.090 176.600 -0.049 0.000 0.920 70 E CA -1.223 55.048 56.400 -0.213 0.000 0.788 70 E CB 2.939 32.436 29.700 -0.338 0.000 1.279 70 E HN 0.039 nan 8.360 nan 0.000 0.438 71 L N 0.972 122.174 121.223 -0.035 0.000 2.482 71 L HA 0.329 4.811 4.340 0.237 0.000 0.263 71 L C -0.811 176.131 176.870 0.120 0.000 0.957 71 L CA -0.359 54.512 54.840 0.052 0.000 0.836 71 L CB 1.969 44.085 42.059 0.095 0.000 1.324 71 L HN 0.826 nan 8.230 nan 0.000 0.406 72 E N 2.273 122.454 120.200 -0.030 0.000 2.320 72 E HA 0.896 5.389 4.350 0.237 0.000 0.264 72 E C -1.081 175.297 176.600 -0.370 0.000 0.923 72 E CA -1.127 55.182 56.400 -0.152 0.000 0.796 72 E CB 2.565 32.086 29.700 -0.297 0.000 1.262 72 E HN 0.491 nan 8.360 nan 0.000 0.428 73 R N 0.289 120.473 120.500 -0.528 0.000 2.584 73 R HA 0.437 4.920 4.340 0.237 0.000 0.276 73 R C -1.774 174.250 176.300 -0.460 0.000 1.046 73 R CA -0.811 54.937 56.100 -0.587 0.000 0.906 73 R CB 0.977 30.500 30.300 -1.294 0.000 1.215 73 R HN 0.590 nan 8.270 nan 0.000 0.449 74 H N 3.603 122.578 119.070 -0.158 0.000 2.700 74 H HA 0.260 4.959 4.556 0.239 0.000 0.269 74 H C -1.784 173.492 175.328 -0.087 0.000 1.222 74 H CA -2.193 53.811 56.048 -0.074 0.000 1.254 74 H CB 1.457 31.236 29.762 0.029 0.000 1.413 74 H HN 0.540 nan 8.280 nan 0.000 0.507 75 P HA -0.145 nan 4.420 nan 0.000 0.220 75 P C 0.999 178.295 177.300 -0.006 0.000 1.148 75 P CA 0.956 64.023 63.100 -0.056 0.000 0.803 75 P CB 0.725 32.376 31.700 -0.082 0.000 0.782 76 L N -1.746 119.489 121.223 0.019 0.000 2.509 76 L HA 0.285 4.768 4.340 0.237 0.000 0.222 76 L C 1.237 178.126 176.870 0.032 0.000 1.123 76 L CA 0.304 55.158 54.840 0.023 0.000 0.856 76 L CB -0.288 41.785 42.059 0.022 0.000 0.985 76 L HN 0.078 nan 8.230 nan 0.000 0.456 77 G N -1.014 107.819 108.800 0.054 0.000 2.547 77 G HA2 0.348 4.450 3.960 0.237 0.000 0.291 77 G HA3 0.348 4.450 3.960 0.237 0.000 0.291 77 G C -0.717 174.205 174.900 0.037 0.000 1.471 77 G CA -0.244 44.877 45.100 0.035 0.000 0.798 77 G HN -0.091 nan 8.290 nan 0.000 0.504 78 T N -2.061 112.503 114.554 0.017 0.000 2.754 78 T HA 0.652 5.144 4.350 0.237 0.000 0.286 78 T C 0.032 174.694 174.700 -0.063 0.000 0.997 78 T CA -0.264 61.849 62.100 0.022 0.000 0.982 78 T CB 1.854 70.748 68.868 0.044 0.000 1.027 78 T HN 0.745 nan 8.240 nan 0.000 0.529 79 Q N -0.212 119.537 119.800 -0.084 0.000 2.275 79 Q HA 0.569 5.052 4.340 0.237 0.000 0.258 79 Q C -1.578 174.231 176.000 -0.317 0.000 0.960 79 Q CA -0.774 54.880 55.803 -0.248 0.000 0.801 79 Q CB 1.575 30.131 28.738 -0.303 0.000 1.302 79 Q HN 1.089 nan 8.270 nan 0.000 0.433 80 A N 3.476 126.032 122.820 -0.440 0.000 2.320 80 A HA 0.896 5.359 4.320 0.237 0.000 0.334 80 A C -1.421 175.779 177.584 -0.640 0.000 1.147 80 A CA -0.368 51.433 52.037 -0.393 0.000 0.820 80 A CB 0.727 19.597 19.000 -0.215 0.000 1.218 80 A HN 0.659 nan 8.150 nan 0.000 0.482 81 F N 0.648 120.519 119.950 -0.132 0.000 2.557 81 F HA 0.556 5.225 4.527 0.236 0.000 0.316 81 F C -0.843 174.945 175.800 -0.020 0.000 1.141 81 F CA -0.274 57.663 58.000 -0.104 0.000 0.922 81 F CB 2.224 41.057 39.000 -0.279 0.000 1.194 81 F HN 0.263 nan 8.300 nan 0.000 0.443 82 I N 4.933 125.627 120.570 0.207 0.000 2.468 82 I HA 0.440 4.753 4.170 0.237 0.000 0.285 82 I C -2.386 173.764 176.117 0.056 0.000 1.039 82 I CA -2.152 59.219 61.300 0.119 0.000 1.074 82 I CB 1.372 39.395 38.000 0.038 0.000 1.228 82 I HN 0.251 nan 8.210 nan 0.000 0.436 86 G N 1.671 110.428 108.800 -0.073 0.000 2.176 86 G HA2 -0.307 3.796 3.960 0.237 0.000 0.252 86 G HA3 -0.307 3.796 3.960 0.237 0.000 0.252 86 G C -0.210 174.681 174.900 -0.016 0.000 1.024 86 G CA 0.644 45.721 45.100 -0.039 0.000 0.755 86 G HN 0.312 nan 8.290 nan 0.000 0.507 87 E N -0.038 120.142 120.200 -0.033 0.000 2.319 87 E HA 0.569 5.062 4.350 0.237 0.000 0.268 87 E C 0.321 177.000 176.600 0.132 0.000 1.050 87 E CA -0.893 55.520 56.400 0.021 0.000 0.878 87 E CB 1.991 31.676 29.700 -0.025 0.000 1.066 87 E HN 0.159 nan 8.360 nan 0.000 0.406 88 V N 2.479 122.500 119.914 0.178 0.000 2.775 88 V HA 0.323 4.585 4.120 0.237 0.000 0.299 88 V C 0.010 176.332 176.094 0.379 0.000 1.062 88 V CA 0.032 62.463 62.300 0.218 0.000 1.063 88 V CB -0.331 31.589 31.823 0.162 0.000 0.994 88 V HN 0.683 nan 8.190 nan 0.000 0.483 89 F N 2.444 122.411 119.950 0.029 0.000 2.686 89 F HA 0.867 5.534 4.527 0.234 0.000 0.311 89 F C -1.159 174.527 175.800 -0.189 0.000 1.128 89 F CA -1.150 56.855 58.000 0.008 0.000 0.946 89 F CB 1.569 40.679 39.000 0.183 0.000 1.336 89 F HN 0.200 nan 8.300 nan 0.000 0.457 90 V N 2.235 122.011 119.914 -0.231 0.000 2.667 90 V HA 0.794 5.057 4.120 0.237 0.000 0.308 90 V C -0.493 175.451 176.094 -0.249 0.000 1.048 90 V CA -0.696 61.396 62.300 -0.347 0.000 0.928 90 V CB 1.543 33.208 31.823 -0.264 0.000 1.004 90 V HN 0.958 nan 8.190 nan 0.000 0.444 91 V N 1.634 121.471 119.914 -0.129 0.000 2.789 91 V HA 0.872 5.135 4.120 0.237 0.000 0.311 91 V C -0.854 175.341 176.094 0.168 0.000 1.073 91 V CA -0.732 61.621 62.300 0.087 0.000 0.921 91 V CB 1.867 33.767 31.823 0.129 0.000 1.009 91 V HN 0.523 nan 8.190 nan 0.000 0.426 92 V N 4.355 124.408 119.914 0.231 0.000 2.531 92 V HA 0.822 5.085 4.120 0.237 0.000 0.301 92 V C -0.037 176.168 176.094 0.184 0.000 1.034 92 V CA -0.209 62.179 62.300 0.146 0.000 0.865 92 V CB 1.621 33.511 31.823 0.112 0.000 0.995 92 V HN 1.181 nan 8.190 nan 0.000 0.424 93 V N 1.345 121.307 119.914 0.080 0.000 3.102 93 V HA 1.122 5.384 4.120 0.237 0.000 0.312 93 V C -0.311 175.774 176.094 -0.015 0.000 1.135 93 V CA -0.819 61.499 62.300 0.030 0.000 1.022 93 V CB 1.825 33.569 31.823 -0.132 0.000 1.056 93 V HN 1.493 nan 8.190 nan 0.000 0.436 94 A N 1.430 124.378 122.820 0.212 0.000 2.599 94 A HA 0.800 5.262 4.320 0.237 0.000 0.294 94 A C -1.217 176.686 177.584 0.532 0.000 1.055 94 A CA -0.658 51.581 52.037 0.338 0.000 0.683 94 A CB 1.131 20.233 19.000 0.169 0.000 1.278 94 A HN 0.986 nan 8.150 nan 0.000 0.412 95 L N 1.011 122.508 121.223 0.457 0.000 2.994 95 L HA 0.884 5.366 4.340 0.237 0.000 0.198 95 L C 0.999 178.114 176.870 0.409 0.000 1.530 95 L CA -0.251 54.832 54.840 0.406 0.000 1.565 95 L CB 0.755 42.937 42.059 0.205 0.000 2.470 95 L HN 1.763 nan 8.230 nan 0.000 0.564 96 G N 0.076 109.055 108.800 0.298 0.000 3.226 96 G HA2 -0.112 3.991 3.960 0.237 0.000 0.685 96 G HA3 -0.112 3.991 3.960 0.237 0.000 0.685 96 G C -0.374 174.739 174.900 0.355 0.000 1.207 96 G CA -0.298 44.956 45.100 0.257 0.000 0.877 96 G HN 0.640 nan 8.290 nan 0.000 0.585 97 D N 1.470 121.994 120.400 0.207 0.000 2.117 97 D HA -0.063 4.719 4.640 0.237 0.000 0.198 97 D C 1.281 177.709 176.300 0.214 0.000 0.982 97 D CA 1.706 55.810 54.000 0.173 0.000 0.828 97 D CB 0.448 41.306 40.800 0.098 0.000 0.967 97 D HN 0.465 nan 8.370 nan 0.000 0.464 98 D N -0.417 120.102 120.400 0.197 0.000 2.652 98 D HA 0.071 4.853 4.640 0.237 0.000 0.261 98 D C 0.447 176.893 176.300 0.243 0.000 1.024 98 D CA 0.750 54.863 54.000 0.188 0.000 0.958 98 D CB 0.687 41.541 40.800 0.091 0.000 1.113 98 D HN -0.124 nan 8.370 nan 0.000 0.471 99 K N 0.456 120.889 120.400 0.054 0.000 2.352 99 K HA 0.421 4.884 4.320 0.237 0.000 0.240 99 K C -2.624 173.687 176.600 -0.481 0.000 1.017 99 K CA -2.074 54.057 56.287 -0.259 0.000 0.851 99 K CB 1.022 33.394 32.500 -0.212 0.000 1.261 99 K HN -0.074 nan 8.250 nan 0.000 0.451 100 P HA -0.021 nan 4.420 nan 0.000 0.270 100 P C -0.509 176.602 177.300 -0.315 0.000 1.242 100 P CA 0.021 62.610 63.100 -0.852 0.000 0.768 100 P CB 0.237 31.370 31.700 -0.945 0.000 0.820 101 D N 4.634 124.957 120.400 -0.128 0.000 2.367 101 D HA -0.016 4.766 4.640 0.237 0.000 0.255 101 D C 1.351 177.631 176.300 -0.033 0.000 1.300 101 D CA -0.244 53.729 54.000 -0.045 0.000 0.959 101 D CB 0.212 41.026 40.800 0.022 0.000 1.064 101 D HN 0.034 nan 8.370 nan 0.000 0.509 102 L N 3.209 124.396 121.223 -0.061 0.000 2.263 102 L HA -0.205 4.277 4.340 0.237 0.000 0.216 102 L C 2.368 179.230 176.870 -0.014 0.000 1.111 102 L CA 1.376 56.189 54.840 -0.046 0.000 0.773 102 L CB -1.910 40.114 42.059 -0.058 0.000 0.906 102 L HN 0.494 nan 8.230 nan 0.000 0.439 103 S N -1.442 114.258 115.700 0.000 0.000 2.474 103 S HA -0.099 4.514 4.470 0.237 0.000 0.235 103 S C 1.594 176.221 174.600 0.045 0.000 0.997 103 S CA 1.055 59.263 58.200 0.014 0.000 0.949 103 S CB -0.626 62.582 63.200 0.014 0.000 0.766 103 S HN 0.591 nan 8.310 nan 0.000 0.517 104 T N -0.923 113.677 114.554 0.075 0.000 3.134 104 T HA 0.411 4.904 4.350 0.237 0.000 0.260 104 T C 0.156 174.966 174.700 0.183 0.000 1.027 104 T CA -0.620 61.576 62.100 0.160 0.000 0.913 104 T CB -0.347 68.644 68.868 0.206 0.000 1.046 104 T HN 0.254 nan 8.240 nan 0.000 0.553 105 L N 2.946 124.211 121.223 0.070 0.000 2.455 105 L HA 0.465 4.948 4.340 0.237 0.000 0.272 105 L C -0.188 176.647 176.870 -0.058 0.000 1.174 105 L CA 0.296 55.141 54.840 0.009 0.000 0.869 105 L CB 0.083 42.126 42.059 -0.028 0.000 1.130 105 L HN 0.128 nan 8.230 nan 0.000 0.474 106 R N 4.027 124.440 120.500 -0.145 0.000 2.698 106 R HA 0.798 5.281 4.340 0.237 0.000 0.275 106 R C -1.411 174.654 176.300 -0.390 0.000 1.001 106 R CA -0.733 55.175 56.100 -0.320 0.000 0.896 106 R CB 1.874 31.957 30.300 -0.360 0.000 1.218 106 R HN 0.695 nan 8.270 nan 0.000 0.462 107 A N 2.317 124.788 122.820 -0.582 0.000 2.365 107 A HA 0.872 5.334 4.320 0.237 0.000 0.318 107 A C -1.379 175.786 177.584 -0.699 0.000 1.091 107 A CA -0.464 51.308 52.037 -0.441 0.000 0.763 107 A CB 0.901 19.701 19.000 -0.333 0.000 1.248 107 A HN 0.469 nan 8.150 nan 0.000 0.442 108 F N 0.790 120.652 119.950 -0.147 0.000 2.578 108 F HA 0.578 5.251 4.527 0.243 0.000 0.311 108 F C -0.274 175.364 175.800 -0.270 0.000 1.094 108 F CA -0.520 57.367 58.000 -0.188 0.000 0.923 108 F CB 2.180 41.055 39.000 -0.209 0.000 1.230 108 F HN 0.541 nan 8.300 nan 0.000 0.450 109 I N 2.679 123.223 120.570 -0.044 0.000 2.433 109 I HA 0.469 4.782 4.170 0.237 0.000 0.292 109 I C -0.039 175.948 176.117 -0.218 0.000 1.001 109 I CA -0.265 60.925 61.300 -0.183 0.000 1.119 109 I CB 1.434 39.386 38.000 -0.079 0.000 1.289 109 I HN 0.780 nan 8.210 nan 0.000 0.438 110 T N 2.393 116.726 114.554 -0.369 0.000 2.816 110 T HA 0.205 4.698 4.350 0.237 0.000 0.282 110 T C 0.673 175.278 174.700 -0.157 0.000 0.993 110 T CA -0.549 61.356 62.100 -0.324 0.000 0.994 110 T CB 0.725 69.320 68.868 -0.455 0.000 1.025 110 T HN 0.720 nan 8.240 nan 0.000 0.529 111 N N -0.717 117.916 118.700 -0.112 0.000 2.314 111 N HA 0.270 5.152 4.740 0.237 0.000 0.200 111 N C 1.393 176.887 175.510 -0.026 0.000 1.135 111 N CA 0.137 53.154 53.050 -0.056 0.000 0.835 111 N CB -0.245 38.210 38.487 -0.054 0.000 0.989 111 N HN 1.206 nan 8.380 nan 0.000 0.478 112 G N -0.039 108.757 108.800 -0.008 0.000 2.184 112 G HA2 -0.357 3.745 3.960 0.237 0.000 0.264 112 G HA3 -0.357 3.745 3.960 0.237 0.000 0.264 112 G C 0.531 175.437 174.900 0.010 0.000 0.975 112 G CA 0.563 45.682 45.100 0.033 0.000 0.642 112 G HN 0.502 nan 8.290 nan 0.000 0.536 113 E N 0.304 120.493 120.200 -0.019 0.000 2.660 113 E HA 0.289 4.781 4.350 0.237 0.000 0.216 113 E C 0.678 177.245 176.600 -0.055 0.000 0.986 113 E CA 0.454 56.829 56.400 -0.041 0.000 1.037 113 E CB 0.156 29.820 29.700 -0.059 0.000 1.041 113 E HN 0.774 nan 8.360 nan 0.000 0.480 114 Q N -1.389 118.391 119.800 -0.033 0.000 2.359 114 Q HA 0.700 5.183 4.340 0.237 0.000 0.274 114 Q C -0.020 176.005 176.000 0.041 0.000 1.074 114 Q CA -1.243 54.528 55.803 -0.054 0.000 0.810 114 Q CB 1.799 30.458 28.738 -0.132 0.000 1.342 114 Q HN 0.059 nan 8.270 nan 0.000 0.427 115 G N 0.548 109.362 108.800 0.023 0.000 2.642 115 G HA2 0.664 4.766 3.960 0.237 0.000 0.291 115 G HA3 0.664 4.766 3.960 0.237 0.000 0.291 115 G C -1.245 173.657 174.900 0.004 0.000 1.345 115 G CA -0.710 44.465 45.100 0.125 0.000 1.043 115 G HN 0.431 nan 8.290 nan 0.000 0.528 116 V N -0.330 119.597 119.914 0.020 0.000 3.049 116 V HA 0.622 4.884 4.120 0.237 0.000 0.309 116 V C -1.445 174.519 176.094 -0.218 0.000 1.148 116 V CA -0.936 61.246 62.300 -0.197 0.000 0.990 116 V CB 2.523 34.140 31.823 -0.343 0.000 1.039 116 V HN 0.850 nan 8.190 nan 0.000 0.430 117 N N 2.698 121.277 118.700 -0.203 0.000 2.549 117 N HA 0.448 5.330 4.740 0.237 0.000 0.281 117 N C -1.616 173.809 175.510 -0.142 0.000 1.084 117 N CA -0.404 52.534 53.050 -0.185 0.000 0.862 117 N CB 0.827 39.269 38.487 -0.074 0.000 1.333 117 N HN 0.453 nan 8.380 nan 0.000 0.523 118 Y N 1.775 122.081 120.300 0.011 0.000 2.442 118 Y HA 0.149 4.844 4.550 0.242 0.000 0.330 118 Y C 1.196 177.104 175.900 0.013 0.000 1.129 118 Y CA 0.069 58.149 58.100 -0.034 0.000 1.365 118 Y CB 0.195 38.561 38.460 -0.157 0.000 1.233 118 Y HN 0.435 nan 8.280 nan 0.000 0.529 119 H N 1.934 121.099 119.070 0.160 0.000 2.546 119 H HA 0.310 5.007 4.556 0.235 0.000 0.365 119 H C 0.126 175.497 175.328 0.070 0.000 1.220 119 H CA -1.073 55.016 56.048 0.069 0.000 1.386 119 H CB 0.718 30.491 29.762 0.019 0.000 1.510 119 H HN 0.481 nan 8.280 nan 0.000 0.591 120 R N 1.596 122.191 120.500 0.158 0.000 2.640 120 R HA -0.133 4.349 4.340 0.237 0.000 0.270 120 R C 0.446 176.765 176.300 0.032 0.000 1.024 120 R CA 0.208 56.352 56.100 0.074 0.000 1.085 120 R CB 0.126 30.440 30.300 0.024 0.000 0.963 120 R HN 0.807 nan 8.270 nan 0.000 0.426 121 N N -1.049 117.628 118.700 -0.038 0.000 2.936 121 N HA -0.178 4.705 4.740 0.237 0.000 0.236 121 N C -0.579 174.773 175.510 -0.264 0.000 0.930 121 N CA 1.030 53.970 53.050 -0.183 0.000 0.966 121 N CB -0.971 37.448 38.487 -0.113 0.000 1.090 121 N HN 0.225 nan 8.380 nan 0.000 0.592 122 V N 1.161 121.041 119.914 -0.056 0.000 2.614 122 V HA 0.094 4.357 4.120 0.237 0.000 0.291 122 V C 0.594 176.676 176.094 -0.021 0.000 1.049 122 V CA -0.252 62.079 62.300 0.052 0.000 1.038 122 V CB 0.258 32.216 31.823 0.224 0.000 0.980 122 V HN 0.100 nan 8.190 nan 0.000 0.481 123 W N 5.457 126.839 121.300 0.137 0.000 2.311 123 W HA 0.496 5.299 4.660 0.238 0.000 0.310 123 W C 0.510 177.049 176.519 0.034 0.000 1.274 123 W CA -0.127 57.237 57.345 0.030 0.000 1.215 123 W CB 0.256 29.727 29.460 0.018 0.000 1.227 123 W HN 0.721 nan 8.180 nan 0.000 0.523 124 H N 0.095 119.210 119.070 0.076 0.000 2.961 124 H HA 0.326 5.026 4.556 0.240 0.000 0.371 124 H C -1.395 173.956 175.328 0.038 0.000 1.190 124 H CA -1.107 54.895 56.048 -0.075 0.000 1.138 124 H CB 1.000 30.357 29.762 -0.675 0.000 1.816 124 H HN 0.533 nan 8.280 nan 0.000 0.551 125 H N 1.826 120.959 119.070 0.106 0.000 2.629 125 H HA 0.284 4.982 4.556 0.237 0.000 0.357 125 H C -2.326 173.093 175.328 0.152 0.000 1.121 125 H CA -0.973 55.136 56.048 0.101 0.000 1.406 125 H CB 0.780 30.651 29.762 0.181 0.000 1.456 125 H HN 0.385 nan 8.280 nan 0.000 0.579 126 P HA -0.056 nan 4.420 nan 0.000 0.268 126 P C -0.143 177.208 177.300 0.084 0.000 1.208 126 P CA -0.147 62.862 63.100 -0.153 0.000 0.777 126 P CB 0.524 32.072 31.700 -0.253 0.000 0.875 127 L N 3.579 124.797 121.223 -0.008 0.000 2.543 127 L HA 0.134 4.616 4.340 0.237 0.000 0.285 127 L C -0.281 176.646 176.870 0.094 0.000 1.236 127 L CA 0.720 55.435 54.840 -0.208 0.000 0.871 127 L CB -0.538 41.235 42.059 -0.476 0.000 1.121 127 L HN 0.441 nan 8.230 nan 0.000 0.501 128 F N 2.656 122.572 119.950 -0.058 0.000 2.672 128 F HA 0.685 5.356 4.527 0.240 0.000 0.311 128 F C -0.635 175.286 175.800 0.202 0.000 1.113 128 F CA -1.026 57.038 58.000 0.107 0.000 0.996 128 F CB 0.455 39.570 39.000 0.191 0.000 1.286 128 F HN 0.473 nan 8.300 nan 0.000 0.441 129 A N 3.075 126.137 122.820 0.403 0.000 2.272 129 A HA 0.555 5.018 4.320 0.237 0.000 0.275 129 A C -1.434 176.485 177.584 0.559 0.000 1.096 129 A CA -0.537 51.744 52.037 0.407 0.000 0.822 129 A CB 0.805 19.993 19.000 0.313 0.000 1.088 129 A HN 1.050 nan 8.150 nan 0.000 0.495 130 W N 0.777 122.214 121.300 0.229 0.000 2.600 130 W HA 0.364 5.167 4.660 0.238 0.000 0.325 130 W C -0.292 176.302 176.519 0.126 0.000 1.034 130 W CA -0.522 56.952 57.345 0.215 0.000 1.226 130 W CB 1.312 30.886 29.460 0.190 0.000 1.379 130 W HN 0.985 nan 8.180 nan 0.000 0.466 131 Q N 1.492 121.017 119.800 -0.458 0.000 2.645 131 Q HA -0.293 4.189 4.340 0.237 0.000 0.188 131 Q C -0.095 175.809 176.000 -0.160 0.000 2.862 131 Q CA 2.375 57.918 55.803 -0.434 0.000 0.227 131 Q CB -1.178 27.305 28.738 -0.425 0.000 0.207 131 Q HN 0.860 nan 8.270 nan 0.000 0.418 132 R N -0.439 120.028 120.500 -0.055 0.000 2.774 132 R HA 0.720 5.202 4.340 0.237 0.000 0.272 132 R C -0.174 176.141 176.300 0.025 0.000 1.000 132 R CA -0.745 55.344 56.100 -0.019 0.000 0.906 132 R CB 1.422 31.701 30.300 -0.035 0.000 1.227 132 R HN -0.069 nan 8.270 nan 0.000 0.468 133 V N 1.481 121.407 119.914 0.021 0.000 2.872 133 V HA 0.027 4.290 4.120 0.237 0.000 0.302 133 V C -0.124 175.963 176.094 -0.011 0.000 1.166 133 V CA 0.929 63.248 62.300 0.030 0.000 1.298 133 V CB 0.760 32.593 31.823 0.017 0.000 0.894 133 V HN 0.852 nan 8.190 nan 0.000 0.509 134 T N 3.552 118.093 114.554 -0.022 0.000 2.952 134 T HA 0.315 4.807 4.350 0.237 0.000 0.305 134 T C -1.061 173.493 174.700 -0.243 0.000 1.064 134 T CA -0.670 61.308 62.100 -0.203 0.000 1.008 134 T CB 1.567 70.203 68.868 -0.387 0.000 1.078 134 T HN 0.657 nan 8.240 nan 0.000 0.459 135 D N 1.495 121.708 120.400 -0.312 0.000 2.225 135 D HA 0.550 5.333 4.640 0.237 0.000 0.248 135 D C -0.922 175.163 176.300 -0.359 0.000 1.096 135 D CA 0.004 53.892 54.000 -0.187 0.000 0.863 135 D CB 0.656 41.389 40.800 -0.112 0.000 1.156 135 D HN 0.278 nan 8.370 nan 0.000 0.450 136 F N 1.474 121.405 119.950 -0.033 0.000 2.518 136 F HA 0.316 4.984 4.527 0.235 0.000 0.323 136 F C -0.021 175.800 175.800 0.035 0.000 1.129 136 F CA -1.090 56.897 58.000 -0.022 0.000 0.920 136 F CB 1.414 40.419 39.000 0.010 0.000 1.160 136 F HN 0.090 nan 8.300 nan 0.000 0.440 137 L N 3.759 125.079 121.223 0.162 0.000 2.319 137 L HA 0.482 4.964 4.340 0.237 0.000 0.280 137 L C -0.112 176.785 176.870 0.044 0.000 1.099 137 L CA 0.484 55.369 54.840 0.076 0.000 0.828 137 L CB 0.526 42.598 42.059 0.020 0.000 1.150 137 L HN 0.631 nan 8.230 nan 0.000 0.442 138 T N 5.824 120.364 114.554 -0.023 0.000 2.895 138 T HA 0.619 5.111 4.350 0.237 0.000 0.283 138 T C -0.205 174.382 174.700 -0.188 0.000 1.014 138 T CA -0.289 61.683 62.100 -0.213 0.000 1.037 138 T CB 1.351 70.085 68.868 -0.223 0.000 1.006 138 T HN 0.407 nan 8.240 nan 0.000 0.468 139 I N 3.672 124.085 120.570 -0.263 0.000 2.542 139 I HA 0.340 4.652 4.170 0.237 0.000 0.278 139 I C -1.050 174.956 176.117 -0.185 0.000 1.069 139 I CA -0.601 60.598 61.300 -0.168 0.000 1.100 139 I CB 0.964 38.890 38.000 -0.123 0.000 1.204 139 I HN 0.737 nan 8.210 nan 0.000 0.470 140 D N 3.820 124.131 120.400 -0.148 0.000 2.825 140 D HA 0.265 5.048 4.640 0.237 0.000 0.327 140 D C 0.498 176.759 176.300 -0.065 0.000 1.277 140 D CA -0.814 53.110 54.000 -0.127 0.000 0.950 140 D CB 1.117 41.800 40.800 -0.195 0.000 1.438 140 D HN 0.147 nan 8.370 nan 0.000 0.526 141 R N -0.419 120.057 120.500 -0.039 0.000 2.066 141 R HA 0.181 4.663 4.340 0.237 0.000 0.224 141 R C 1.343 177.650 176.300 0.011 0.000 1.122 141 R CA 1.210 57.307 56.100 -0.005 0.000 0.974 141 R CB -0.823 29.486 30.300 0.015 0.000 0.871 141 R HN 0.737 nan 8.270 nan 0.000 0.435 142 G N 0.176 108.993 108.800 0.028 0.000 2.341 142 G HA2 -0.260 3.842 3.960 0.237 0.000 0.292 142 G HA3 -0.260 3.842 3.960 0.237 0.000 0.292 142 G C 0.233 175.169 174.900 0.060 0.000 1.021 142 G CA 0.493 45.628 45.100 0.058 0.000 0.905 142 G HN 0.649 nan 8.290 nan 0.000 0.508 143 G N -0.732 108.104 108.800 0.060 0.000 2.714 143 G HA2 0.899 5.002 3.960 0.237 0.000 0.197 143 G HA3 0.899 5.002 3.960 0.237 0.000 0.197 143 G C 0.410 175.335 174.900 0.041 0.000 1.449 143 G CA 0.850 45.975 45.100 0.042 0.000 1.065 143 G HN 1.819 nan 8.290 nan 0.000 0.575 148 D N 2.341 122.601 120.400 -0.232 0.000 2.373 148 D HA 0.494 5.277 4.640 0.237 0.000 0.227 148 D C -0.253 176.041 176.300 -0.010 0.000 1.091 148 D CA 0.261 54.200 54.000 -0.101 0.000 0.840 148 D CB 1.325 42.061 40.800 -0.106 0.000 1.060 148 D HN 0.475 nan 8.370 nan 0.000 0.502 149 V N 0.030 119.963 119.914 0.031 0.000 2.532 149 V HA 0.707 4.969 4.120 0.237 0.000 0.295 149 V C -0.130 176.026 176.094 0.102 0.000 1.041 149 V CA -0.509 61.827 62.300 0.059 0.000 0.926 149 V CB 2.330 34.145 31.823 -0.013 0.000 0.992 149 V HN 0.224 nan 8.190 nan 0.000 0.457 150 E N 2.070 122.319 120.200 0.082 0.000 2.331 150 E HA 0.463 4.956 4.350 0.237 0.000 0.275 150 E C -0.914 175.634 176.600 -0.087 0.000 0.895 150 E CA -0.410 55.967 56.400 -0.039 0.000 0.753 150 E CB 2.308 31.876 29.700 -0.219 0.000 1.216 150 E HN 0.842 nan 8.360 nan 0.000 0.434 151 S N 1.980 117.637 115.700 -0.072 0.000 2.601 151 S HA 0.730 5.342 4.470 0.237 0.000 0.271 151 S C 0.115 174.668 174.600 -0.079 0.000 1.305 151 S CA -0.505 57.669 58.200 -0.044 0.000 1.022 151 S CB 0.212 63.414 63.200 0.003 0.000 0.940 151 S HN 0.441 nan 8.310 nan 0.000 0.525 152 I N 0.206 120.750 120.570 -0.043 0.000 3.102 152 I HA 0.612 4.925 4.170 0.237 0.000 0.310 152 I C -2.778 173.330 176.117 -0.014 0.000 1.246 152 I CA -2.835 58.429 61.300 -0.059 0.000 0.979 152 I CB 2.119 40.070 38.000 -0.083 0.000 1.267 152 I HN 0.387 nan 8.210 nan 0.000 0.451 153 P HA -0.002 nan 4.420 nan 0.000 0.263 153 P C -0.279 177.020 177.300 -0.002 0.000 1.195 153 P CA 0.278 63.369 63.100 -0.015 0.000 0.762 153 P CB 0.571 32.254 31.700 -0.028 0.000 0.799 154 E N 2.528 122.736 120.200 0.013 0.000 2.829 154 E HA -0.184 4.309 4.350 0.237 0.000 0.264 154 E C -0.541 176.055 176.600 -0.007 0.000 0.922 154 E CA 0.652 57.064 56.400 0.020 0.000 0.960 154 E CB 0.286 29.984 29.700 -0.003 0.000 0.918 154 E HN 0.320 nan 8.360 nan 0.000 0.497 155 Q N 2.947 122.740 119.800 -0.011 0.000 2.340 155 Q HA 0.242 4.725 4.340 0.237 0.000 0.268 155 Q C -1.472 174.497 176.000 -0.052 0.000 1.031 155 Q CA -0.505 55.272 55.803 -0.042 0.000 0.804 155 Q CB 1.747 30.451 28.738 -0.058 0.000 1.286 155 Q HN 0.540 nan 8.270 nan 0.000 0.448 156 E N 3.816 123.980 120.200 -0.058 0.000 2.114 156 E HA 0.282 4.775 4.350 0.237 0.000 0.266 156 E C -1.056 175.490 176.600 -0.091 0.000 0.896 156 E CA -0.726 55.642 56.400 -0.055 0.000 0.750 156 E CB 0.654 30.334 29.700 -0.033 0.000 1.121 156 E HN 0.507 nan 8.360 nan 0.000 0.413 157 L N 4.123 125.278 121.223 -0.113 0.000 2.453 157 L HA 0.131 4.613 4.340 0.237 0.000 0.272 157 L C -0.475 176.233 176.870 -0.271 0.000 1.182 157 L CA 0.309 55.013 54.840 -0.227 0.000 0.858 157 L CB 0.713 42.621 42.059 -0.251 0.000 1.120 157 L HN 0.663 nan 8.230 nan 0.000 0.474 158 C N 2.948 122.001 119.300 -0.413 0.000 2.634 158 C HA 0.625 5.227 4.460 0.237 0.000 0.313 158 C C -0.544 174.100 174.990 -0.576 0.000 1.198 158 C CA -0.973 57.851 59.018 -0.323 0.000 1.605 158 C CB 1.273 28.932 27.740 -0.135 0.000 2.196 158 C HN 0.486 nan 8.230 nan 0.000 0.486 159 F N 2.134 122.086 119.950 0.003 0.000 2.449 159 F HA 0.734 5.403 4.527 0.236 0.000 0.342 159 F C 0.491 176.294 175.800 0.004 0.000 1.127 159 F CA -0.003 57.997 58.000 -0.001 0.000 0.975 159 F CB 1.133 40.153 39.000 0.033 0.000 1.146 159 F HN 0.863 nan 8.300 nan 0.000 0.444 160 A N 0.000 122.884 122.820 0.107 0.000 2.254 160 A HA 0.000 4.462 4.320 0.237 0.000 0.244 160 A CA 0.000 52.078 52.037 0.069 0.000 0.836 160 A CB 0.000 19.023 19.000 0.038 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486