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 1qj8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTVTGGYA QSDAQGQMNK MGGFNLKYRY EEDNSPLGVI GSFTYTEKSR DATA SEQUENCE TASSGDYNKN QYYGITAGPA YRINDWASIY GVVGVGYGKF QTTEYPTYKN DATA SEQUENCE DTSDYGFSYG AGLQFNPMEN VALDFSYEQS RIRSVDVGTW IAGVGYRF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.394 177.584 -0.316 0.000 1.274 1 A CA 0.000 51.914 52.037 -0.205 0.000 0.836 1 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 2 T N -1.421 112.790 114.554 -0.572 0.000 2.883 2 T HA 0.882 5.232 4.350 0.001 0.000 0.296 2 T C -0.298 173.920 174.700 -0.804 0.000 1.117 2 T CA -0.342 61.439 62.100 -0.531 0.000 1.006 2 T CB 1.764 70.418 68.868 -0.357 0.000 1.191 2 T HN 1.761 nan 8.240 nan 0.000 0.508 3 S N -0.441 114.769 115.700 -0.817 0.000 2.548 3 S HA 0.747 5.218 4.470 0.001 0.000 0.286 3 S C -1.189 172.919 174.600 -0.821 0.000 1.098 3 S CA -0.521 57.165 58.200 -0.857 0.000 0.930 3 S CB 1.598 64.325 63.200 -0.787 0.000 1.070 3 S HN 0.902 nan 8.310 nan 0.000 0.480 4 T N 2.939 117.151 114.554 -0.571 0.000 2.840 4 T HA 0.512 4.863 4.350 0.001 0.000 0.287 4 T C -1.172 173.423 174.700 -0.174 0.000 0.991 4 T CA -0.419 61.510 62.100 -0.284 0.000 0.964 4 T CB 1.264 70.013 68.868 -0.199 0.000 0.954 4 T HN 0.423 nan 8.240 nan 0.000 0.438 5 V N 4.539 124.493 119.914 0.067 0.000 2.357 5 V HA 0.688 4.808 4.120 0.001 0.000 0.284 5 V C 0.424 176.583 176.094 0.109 0.000 1.018 5 V CA -0.703 61.694 62.300 0.160 0.000 0.841 5 V CB 1.422 33.457 31.823 0.354 0.000 0.991 5 V HN 1.092 nan 8.190 nan 0.000 0.437 6 T N 1.356 115.951 114.554 0.070 0.000 2.916 6 T HA 0.938 5.288 4.350 0.001 0.000 0.292 6 T C -0.159 174.586 174.700 0.074 0.000 1.055 6 T CA -0.599 61.521 62.100 0.034 0.000 1.009 6 T CB 2.300 71.165 68.868 -0.005 0.000 1.118 6 T HN 1.043 nan 8.240 nan 0.000 0.497 7 G N -1.279 107.558 108.800 0.062 0.000 2.720 7 G HA2 0.760 4.721 3.960 0.001 0.000 0.295 7 G HA3 0.760 4.721 3.960 0.001 0.000 0.295 7 G C -0.650 174.307 174.900 0.095 0.000 1.437 7 G CA -0.277 44.887 45.100 0.106 0.000 0.886 7 G HN 1.294 nan 8.290 nan 0.000 0.509 8 G N -1.136 107.751 108.800 0.145 0.000 2.430 8 G HA2 0.510 4.471 3.960 0.001 0.000 0.300 8 G HA3 0.510 4.471 3.960 0.001 0.000 0.300 8 G C -1.759 173.264 174.900 0.205 0.000 1.330 8 G CA -0.789 44.407 45.100 0.160 0.000 0.813 8 G HN 1.047 nan 8.290 nan 0.000 0.487 9 Y N 1.120 121.474 120.300 0.090 0.000 2.511 9 Y HA 0.510 5.060 4.550 0.001 0.000 0.332 9 Y C 0.414 176.255 175.900 -0.098 0.000 1.177 9 Y CA 0.501 58.617 58.100 0.028 0.000 1.422 9 Y CB 0.786 39.273 38.460 0.044 0.000 1.271 9 Y HN 0.808 nan 8.280 nan 0.000 0.550 10 A N 6.290 128.560 122.820 -0.918 0.000 2.365 10 A HA 0.613 4.933 4.320 0.001 0.000 0.318 10 A C -1.318 175.439 177.584 -1.378 0.000 1.091 10 A CA -0.798 50.688 52.037 -0.918 0.000 0.763 10 A CB 1.533 20.198 19.000 -0.558 0.000 1.248 10 A HN 0.764 nan 8.150 nan 0.000 0.442 11 Q N 1.300 120.315 119.800 -1.307 0.000 2.263 11 Q HA 0.549 4.889 4.340 0.001 0.000 0.266 11 Q C -1.391 174.176 176.000 -0.723 0.000 1.002 11 Q CA -0.292 54.887 55.803 -1.040 0.000 0.790 11 Q CB 1.812 29.931 28.738 -1.031 0.000 1.272 11 Q HN 0.724 nan 8.270 nan 0.000 0.435 12 S N 2.504 117.915 115.700 -0.482 0.000 2.608 12 S HA 0.583 5.054 4.470 0.001 0.000 0.291 12 S C -1.158 173.305 174.600 -0.228 0.000 1.146 12 S CA -0.586 57.380 58.200 -0.389 0.000 1.043 12 S CB 1.404 64.330 63.200 -0.457 0.000 1.037 12 S HN 0.624 nan 8.310 nan 0.000 0.520 13 D N 0.371 120.659 120.400 -0.186 0.000 2.990 13 D HA 0.593 5.234 4.640 0.001 0.000 0.227 13 D C -1.179 175.054 176.300 -0.112 0.000 1.249 13 D CA -0.240 53.703 54.000 -0.095 0.000 0.891 13 D CB 1.813 42.615 40.800 0.004 0.000 1.647 13 D HN 0.617 nan 8.370 nan 0.000 0.530 14 A N 2.734 125.492 122.820 -0.104 0.000 2.337 14 A HA 0.644 4.965 4.320 0.001 0.000 0.331 14 A C -0.039 177.505 177.584 -0.066 0.000 1.137 14 A CA -0.673 51.301 52.037 -0.104 0.000 0.807 14 A CB 0.824 19.747 19.000 -0.129 0.000 1.250 14 A HN 0.547 nan 8.150 nan 0.000 0.468 15 Q N 0.735 120.504 119.800 -0.052 0.000 2.584 15 Q HA 0.467 4.808 4.340 0.001 0.000 0.235 15 Q C 0.592 176.561 176.000 -0.052 0.000 1.079 15 Q CA 0.168 55.950 55.803 -0.035 0.000 0.977 15 Q CB 0.057 28.782 28.738 -0.021 0.000 1.293 15 Q HN 2.203 nan 8.270 nan 0.000 0.553 16 G N 0.183 108.957 108.800 -0.044 0.000 2.850 16 G HA2 -0.257 3.703 3.960 0.001 0.000 0.686 16 G HA3 -0.257 3.703 3.960 0.001 0.000 0.686 16 G C -0.830 174.035 174.900 -0.058 0.000 1.164 16 G CA -0.681 44.386 45.100 -0.055 0.000 0.826 16 G HN 0.647 nan 8.290 nan 0.000 0.586 17 Q N 0.143 119.912 119.800 -0.051 0.000 2.442 17 Q HA 0.238 4.579 4.340 0.001 0.000 0.244 17 Q C 0.845 176.809 176.000 -0.062 0.000 1.302 17 Q CA 0.718 56.492 55.803 -0.047 0.000 0.889 17 Q CB -0.036 28.680 28.738 -0.037 0.000 1.578 17 Q HN 0.563 nan 8.270 nan 0.000 0.526 18 M N 2.945 122.506 119.600 -0.066 0.000 2.067 18 M HA 0.190 4.670 4.480 0.001 0.000 0.214 18 M C -0.746 175.517 176.300 -0.062 0.000 0.891 18 M CA -0.237 55.017 55.300 -0.078 0.000 0.697 18 M CB 0.469 33.002 32.600 -0.110 0.000 1.616 18 M HN 0.340 nan 8.290 nan 0.000 0.354 19 N N 1.937 120.610 118.700 -0.045 0.000 2.148 19 N HA -0.013 4.728 4.740 0.001 0.000 0.212 19 N C -0.381 175.107 175.510 -0.036 0.000 1.340 19 N CA 0.186 53.219 53.050 -0.028 0.000 0.882 19 N CB 0.683 39.161 38.487 -0.015 0.000 1.085 19 N HN 0.479 nan 8.380 nan 0.000 0.437 20 K N 1.289 121.682 120.400 -0.013 0.000 2.586 20 K HA -0.112 4.208 4.320 0.001 0.000 0.280 20 K C 0.032 176.600 176.600 -0.053 0.000 0.972 20 K CA 0.867 57.144 56.287 -0.017 0.000 1.040 20 K CB -0.068 32.459 32.500 0.045 0.000 0.870 20 K HN 0.605 nan 8.250 nan 0.000 0.497 21 M N 0.992 120.525 119.600 -0.112 0.000 2.183 21 M HA 0.339 4.820 4.480 0.001 0.000 0.277 21 M C -0.553 175.611 176.300 -0.225 0.000 0.995 21 M CA -0.367 54.842 55.300 -0.151 0.000 0.969 21 M CB 1.860 34.354 32.600 -0.177 0.000 1.659 21 M HN 0.595 nan 8.290 nan 0.000 0.462 22 G N 1.989 110.695 108.800 -0.156 0.000 2.451 22 G HA2 0.790 4.750 3.960 0.001 0.000 0.303 22 G HA3 0.790 4.750 3.960 0.001 0.000 0.303 22 G C -0.207 174.539 174.900 -0.256 0.000 1.166 22 G CA 0.053 45.037 45.100 -0.192 0.000 0.884 22 G HN 1.029 nan 8.290 nan 0.000 0.514 23 G N -0.650 107.914 108.800 -0.393 0.000 2.619 23 G HA2 0.676 4.637 3.960 0.001 0.000 0.146 23 G HA3 0.676 4.637 3.960 0.001 0.000 0.146 23 G C -1.204 173.642 174.900 -0.089 0.000 1.192 23 G CA -0.025 44.953 45.100 -0.204 0.000 1.063 23 G HN 1.409 nan 8.290 nan 0.000 0.538 24 F N -0.630 119.230 119.950 -0.150 0.000 2.711 24 F HA 0.804 5.332 4.527 0.001 0.000 0.313 24 F C -1.297 174.465 175.800 -0.065 0.000 1.141 24 F CA -1.230 56.724 58.000 -0.077 0.000 0.941 24 F CB 1.989 41.019 39.000 0.051 0.000 1.349 24 F HN 0.633 nan 8.300 nan 0.000 0.464 25 N N 1.308 120.105 118.700 0.162 0.000 2.277 25 N HA 0.643 5.383 4.740 0.001 0.000 0.286 25 N C -2.333 173.362 175.510 0.308 0.000 1.140 25 N CA -0.478 52.626 53.050 0.091 0.000 0.799 25 N CB 2.637 41.124 38.487 -0.000 0.000 1.596 25 N HN 0.855 nan 8.380 nan 0.000 0.473 26 L N 1.832 123.243 121.223 0.314 0.000 2.401 26 L HA 0.560 4.900 4.340 0.001 0.000 0.266 26 L C -0.555 176.434 176.870 0.198 0.000 0.991 26 L CA -0.716 54.290 54.840 0.276 0.000 0.818 26 L CB 2.333 44.597 42.059 0.343 0.000 1.321 26 L HN 0.447 nan 8.230 nan 0.000 0.413 27 K N 2.122 122.608 120.400 0.142 0.000 2.422 27 K HA 0.464 4.785 4.320 0.001 0.000 0.251 27 K C -1.823 174.853 176.600 0.127 0.000 0.933 27 K CA -0.870 55.472 56.287 0.092 0.000 0.798 27 K CB 3.171 35.651 32.500 -0.034 0.000 1.238 27 K HN 0.382 nan 8.250 nan 0.000 0.428 28 Y N 2.355 122.662 120.300 0.011 0.000 2.331 28 Y HA 0.379 4.929 4.550 0.001 0.000 0.334 28 Y C -0.890 175.003 175.900 -0.011 0.000 0.960 28 Y CA -0.728 57.386 58.100 0.023 0.000 1.130 28 Y CB 1.339 39.828 38.460 0.048 0.000 1.164 28 Y HN 0.535 nan 8.280 nan 0.000 0.458 29 R N 5.028 125.170 120.500 -0.597 0.000 2.711 29 R HA 0.467 4.807 4.340 0.001 0.000 0.284 29 R C -2.258 173.689 176.300 -0.589 0.000 0.968 29 R CA -0.725 55.116 56.100 -0.430 0.000 0.924 29 R CB 1.480 31.592 30.300 -0.313 0.000 1.162 29 R HN 0.779 nan 8.270 nan 0.000 0.465 30 Y N 1.449 121.510 120.300 -0.398 0.000 2.425 30 Y HA 0.375 4.925 4.550 0.001 0.000 0.344 30 Y C -1.020 174.784 175.900 -0.160 0.000 0.969 30 Y CA -0.432 57.502 58.100 -0.276 0.000 1.052 30 Y CB 2.040 40.449 38.460 -0.085 0.000 1.215 30 Y HN 0.633 nan 8.280 nan 0.000 0.451 31 E N 3.603 123.471 120.200 -0.553 0.000 2.369 31 E HA 0.304 4.654 4.350 0.001 0.000 0.270 31 E C -1.385 175.011 176.600 -0.341 0.000 0.909 31 E CA -1.162 55.054 56.400 -0.305 0.000 0.775 31 E CB 2.401 31.928 29.700 -0.288 0.000 1.270 31 E HN 0.651 nan 8.360 nan 0.000 0.445 32 E N 1.086 121.211 120.200 -0.125 0.000 2.227 32 E HA 0.226 4.576 4.350 0.001 0.000 0.268 32 E C -0.489 176.055 176.600 -0.094 0.000 0.990 32 E CA -0.652 55.706 56.400 -0.070 0.000 0.856 32 E CB 1.094 30.808 29.700 0.023 0.000 1.159 32 E HN 0.286 nan 8.360 nan 0.000 0.401 33 D N 0.718 121.075 120.400 -0.072 0.000 2.224 33 D HA -0.107 4.534 4.640 0.001 0.000 0.205 33 D C 0.401 176.672 176.300 -0.047 0.000 0.965 33 D CA 0.988 54.949 54.000 -0.066 0.000 0.852 33 D CB -0.152 40.621 40.800 -0.045 0.000 0.947 33 D HN 0.573 nan 8.370 nan 0.000 0.494 34 N N -0.265 118.417 118.700 -0.030 0.000 2.535 34 N HA 0.123 4.864 4.740 0.001 0.000 0.294 34 N C -0.597 174.904 175.510 -0.016 0.000 1.408 34 N CA -0.247 52.791 53.050 -0.021 0.000 0.927 34 N CB 1.012 39.495 38.487 -0.007 0.000 1.276 34 N HN -0.167 nan 8.380 nan 0.000 0.505 35 S N 1.138 116.820 115.700 -0.030 0.000 2.537 35 S HA 0.369 4.839 4.470 0.001 0.000 0.271 35 S C -2.343 172.218 174.600 -0.065 0.000 1.148 35 S CA -0.891 57.296 58.200 -0.022 0.000 0.868 35 S CB 1.882 65.087 63.200 0.009 0.000 1.115 35 S HN 0.029 nan 8.310 nan 0.000 0.461 36 P HA 0.189 nan 4.420 nan 0.000 0.236 36 P C 0.101 177.294 177.300 -0.179 0.000 1.177 36 P CA 0.076 63.021 63.100 -0.259 0.000 0.773 36 P CB -0.008 31.414 31.700 -0.464 0.000 0.878 37 L N 0.406 121.632 121.223 0.006 0.000 2.289 37 L HA 0.708 5.048 4.340 0.001 0.000 0.285 37 L C 0.231 177.135 176.870 0.057 0.000 1.049 37 L CA -0.167 54.732 54.840 0.099 0.000 0.804 37 L CB 1.130 43.276 42.059 0.144 0.000 1.195 37 L HN -0.004 nan 8.230 nan 0.000 0.428 38 G N 3.508 112.346 108.800 0.064 0.000 3.021 38 G HA2 0.689 4.649 3.960 0.001 0.000 0.290 38 G HA3 0.689 4.649 3.960 0.001 0.000 0.290 38 G C -1.787 173.157 174.900 0.074 0.000 1.291 38 G CA -0.510 44.627 45.100 0.061 0.000 0.834 38 G HN 0.514 nan 8.290 nan 0.000 0.564 39 V N 0.041 120.000 119.914 0.074 0.000 2.962 39 V HA 0.730 4.850 4.120 0.001 0.000 0.313 39 V C -0.997 175.111 176.094 0.024 0.000 1.099 39 V CA -0.676 61.663 62.300 0.066 0.000 0.971 39 V CB 2.061 33.937 31.823 0.089 0.000 1.028 39 V HN 0.755 nan 8.190 nan 0.000 0.430 40 I N 1.313 121.883 120.570 0.001 0.000 2.656 40 I HA 0.815 4.986 4.170 0.001 0.000 0.292 40 I C -0.118 175.993 176.117 -0.010 0.000 1.144 40 I CA -0.131 61.125 61.300 -0.072 0.000 1.038 40 I CB 2.043 39.867 38.000 -0.292 0.000 1.244 40 I HN 0.766 nan 8.210 nan 0.000 0.420 41 G N 3.500 112.332 108.800 0.054 0.000 2.448 41 G HA2 0.632 4.592 3.960 0.001 0.000 0.324 41 G HA3 0.632 4.592 3.960 0.001 0.000 0.324 41 G C -1.688 173.259 174.900 0.079 0.000 1.203 41 G CA -0.498 44.651 45.100 0.082 0.000 0.954 41 G HN 0.518 nan 8.290 nan 0.000 0.480 42 S N 0.142 115.894 115.700 0.087 0.000 2.571 42 S HA 0.683 5.153 4.470 0.001 0.000 0.284 42 S C -1.842 172.853 174.600 0.158 0.000 1.128 42 S CA -0.649 57.610 58.200 0.097 0.000 0.970 42 S CB 1.064 64.288 63.200 0.040 0.000 1.039 42 S HN 0.647 nan 8.310 nan 0.000 0.485 43 F N 3.808 123.771 119.950 0.022 0.000 2.477 43 F HA 0.667 5.194 4.527 0.001 0.000 0.335 43 F C -0.399 175.361 175.800 -0.067 0.000 1.130 43 F CA -0.012 57.990 58.000 0.004 0.000 0.948 43 F CB 1.821 40.854 39.000 0.056 0.000 1.154 43 F HN 0.490 nan 8.300 nan 0.000 0.439 44 T N 5.951 120.003 114.554 -0.838 0.000 2.863 44 T HA 0.400 4.751 4.350 0.001 0.000 0.285 44 T C -2.081 171.983 174.700 -1.060 0.000 1.009 44 T CA -0.508 61.141 62.100 -0.752 0.000 0.989 44 T CB 1.409 70.046 68.868 -0.386 0.000 1.004 44 T HN 0.515 nan 8.240 nan 0.000 0.455 45 Y N 2.192 121.816 120.300 -1.126 0.000 2.401 45 Y HA 0.548 5.099 4.550 0.001 0.000 0.330 45 Y C -0.534 174.935 175.900 -0.719 0.000 1.071 45 Y CA -0.625 56.838 58.100 -1.062 0.000 1.049 45 Y CB 1.513 39.292 38.460 -1.135 0.000 1.239 45 Y HN 0.816 nan 8.280 nan 0.000 0.437 46 T N 2.105 115.987 114.554 -1.120 0.000 2.906 46 T HA 0.851 5.202 4.350 0.001 0.000 0.295 46 T C -1.040 173.061 174.700 -0.998 0.000 1.075 46 T CA -0.677 60.904 62.100 -0.865 0.000 1.005 46 T CB 2.528 71.100 68.868 -0.493 0.000 1.136 46 T HN 0.794 nan 8.240 nan 0.000 0.498 47 E N 0.012 119.855 120.200 -0.595 0.000 2.401 47 E HA 0.691 5.041 4.350 0.001 0.000 0.280 47 E C -1.641 174.847 176.600 -0.186 0.000 1.039 47 E CA -1.001 55.170 56.400 -0.381 0.000 0.814 47 E CB 1.711 31.218 29.700 -0.321 0.000 1.275 47 E HN 0.843 nan 8.360 nan 0.000 0.448 48 K N 0.850 121.175 120.400 -0.124 0.000 2.543 48 K HA 0.617 4.937 4.320 0.001 0.000 0.255 48 K C -1.726 174.822 176.600 -0.086 0.000 0.934 48 K CA -0.480 55.759 56.287 -0.080 0.000 0.810 48 K CB 1.774 34.226 32.500 -0.079 0.000 1.315 48 K HN 0.815 nan 8.250 nan 0.000 0.433 49 S N 2.887 118.545 115.700 -0.070 0.000 2.570 49 S HA 0.676 5.146 4.470 0.001 0.000 0.286 49 S C -1.103 173.427 174.600 -0.118 0.000 1.099 49 S CA -0.932 57.178 58.200 -0.150 0.000 0.913 49 S CB 2.096 65.247 63.200 -0.082 0.000 1.085 49 S HN 0.713 nan 8.310 nan 0.000 0.480 50 R N 0.907 121.281 120.500 -0.211 0.000 2.522 50 R HA 0.524 4.865 4.340 0.001 0.000 0.283 50 R C -1.705 174.573 176.300 -0.036 0.000 1.074 50 R CA -0.277 55.772 56.100 -0.086 0.000 0.925 50 R CB 2.011 32.264 30.300 -0.080 0.000 1.205 50 R HN 0.795 nan 8.270 nan 0.000 0.436 51 T N 2.919 117.521 114.554 0.080 0.000 2.791 51 T HA 0.508 4.859 4.350 0.001 0.000 0.288 51 T C -0.166 174.584 174.700 0.083 0.000 0.999 51 T CA -0.437 61.757 62.100 0.156 0.000 0.952 51 T CB 1.506 70.507 68.868 0.222 0.000 0.938 51 T HN 0.688 nan 8.240 nan 0.000 0.444 52 A N 2.295 125.156 122.820 0.068 0.000 2.296 52 A HA 0.539 4.859 4.320 0.001 0.000 0.264 52 A C 1.661 179.254 177.584 0.016 0.000 1.097 52 A CA -0.278 51.779 52.037 0.034 0.000 0.811 52 A CB 0.104 19.120 19.000 0.026 0.000 1.072 52 A HN 0.884 nan 8.150 nan 0.000 0.495 53 S N 0.134 115.832 115.700 -0.004 0.000 2.402 53 S HA -0.171 4.300 4.470 0.001 0.000 0.229 53 S C 1.817 176.376 174.600 -0.069 0.000 1.021 53 S CA 1.436 59.619 58.200 -0.028 0.000 0.974 53 S CB -0.856 62.331 63.200 -0.022 0.000 0.800 53 S HN 1.396 nan 8.310 nan 0.000 0.484 54 S N 1.185 116.851 115.700 -0.057 0.000 2.469 54 S HA 0.244 4.714 4.470 0.001 0.000 0.238 54 S C 1.805 176.303 174.600 -0.169 0.000 0.998 54 S CA 1.010 59.156 58.200 -0.089 0.000 0.957 54 S CB -0.876 62.310 63.200 -0.023 0.000 0.764 54 S HN 1.387 nan 8.310 nan 0.000 0.514 55 G N 0.514 109.255 108.800 -0.099 0.000 2.232 55 G HA2 -0.197 3.763 3.960 0.001 0.000 0.226 55 G HA3 -0.197 3.763 3.960 0.001 0.000 0.226 55 G C -0.371 174.664 174.900 0.225 0.000 0.996 55 G CA -0.043 45.036 45.100 -0.035 0.000 0.626 55 G HN 0.567 nan 8.290 nan 0.000 0.509 56 D N -0.256 120.245 120.400 0.168 0.000 2.419 56 D HA 0.504 5.144 4.640 0.001 0.000 0.236 56 D C -0.111 176.324 176.300 0.225 0.000 1.165 56 D CA 0.680 54.794 54.000 0.190 0.000 0.882 56 D CB 0.586 41.457 40.800 0.118 0.000 1.201 56 D HN 0.442 nan 8.370 nan 0.000 0.443 57 Y N 0.668 121.005 120.300 0.063 0.000 2.504 57 Y HA 0.359 4.909 4.550 0.001 0.000 0.344 57 Y C -1.432 174.486 175.900 0.030 0.000 1.023 57 Y CA -0.747 57.382 58.100 0.048 0.000 1.020 57 Y CB 1.432 39.926 38.460 0.057 0.000 1.282 57 Y HN 0.294 nan 8.280 nan 0.000 0.454 58 N N 4.969 123.312 118.700 -0.595 0.000 2.229 58 N HA 0.398 5.139 4.740 0.001 0.000 0.298 58 N C -2.024 173.062 175.510 -0.707 0.000 1.114 58 N CA -0.984 51.791 53.050 -0.458 0.000 0.776 58 N CB 2.794 41.155 38.487 -0.211 0.000 1.501 58 N HN 0.592 nan 8.380 nan 0.000 0.474 59 K N 1.824 121.997 120.400 -0.378 0.000 2.553 59 K HA 0.347 4.667 4.320 0.001 0.000 0.250 59 K C -1.734 174.829 176.600 -0.061 0.000 0.953 59 K CA -0.610 55.539 56.287 -0.230 0.000 0.800 59 K CB 1.135 33.561 32.500 -0.122 0.000 1.243 59 K HN 0.450 nan 8.250 nan 0.000 0.435 60 N N 3.128 121.803 118.700 -0.041 0.000 2.314 60 N HA 0.337 5.077 4.740 0.001 0.000 0.294 60 N C -1.437 173.991 175.510 -0.136 0.000 1.029 60 N CA -0.553 52.504 53.050 0.012 0.000 0.845 60 N CB 2.160 40.742 38.487 0.159 0.000 1.321 60 N HN 0.541 nan 8.380 nan 0.000 0.481 61 Q N 1.131 120.771 119.800 -0.267 0.000 2.347 61 Q HA 0.394 4.734 4.340 0.001 0.000 0.271 61 Q C -1.569 174.239 176.000 -0.320 0.000 1.064 61 Q CA -0.783 54.843 55.803 -0.294 0.000 0.800 61 Q CB 2.926 31.635 28.738 -0.048 0.000 1.304 61 Q HN 0.598 nan 8.270 nan 0.000 0.438 62 Y N 1.763 121.740 120.300 -0.538 0.000 2.391 62 Y HA 0.518 5.069 4.550 0.001 0.000 0.341 62 Y C -2.044 173.590 175.900 -0.443 0.000 0.965 62 Y CA -0.782 57.081 58.100 -0.395 0.000 1.067 62 Y CB 1.169 39.414 38.460 -0.358 0.000 1.199 62 Y HN 0.557 nan 8.280 nan 0.000 0.450 63 Y N 3.610 123.297 120.300 -1.021 0.000 2.376 63 Y HA 0.703 5.254 4.550 0.001 0.000 0.340 63 Y C 0.279 175.497 175.900 -1.136 0.000 0.965 63 Y CA -1.084 56.516 58.100 -0.833 0.000 1.078 63 Y CB 2.537 40.825 38.460 -0.287 0.000 1.193 63 Y HN 0.839 nan 8.280 nan 0.000 0.452 64 G N 3.922 112.242 108.800 -0.800 0.000 2.609 64 G HA2 0.625 4.586 3.960 0.001 0.000 0.308 64 G HA3 0.625 4.586 3.960 0.001 0.000 0.308 64 G C -1.596 173.150 174.900 -0.256 0.000 1.369 64 G CA -0.470 44.358 45.100 -0.453 0.000 0.958 64 G HN 0.421 nan 8.290 nan 0.000 0.499 65 I N 3.262 123.784 120.570 -0.081 0.000 2.420 65 I HA 0.415 4.586 4.170 0.001 0.000 0.282 65 I C 0.225 176.359 176.117 0.029 0.000 1.019 65 I CA -0.348 60.975 61.300 0.039 0.000 1.130 65 I CB 1.059 39.131 38.000 0.120 0.000 1.262 65 I HN 0.617 nan 8.210 nan 0.000 0.454 66 T N 2.848 117.422 114.554 0.033 0.000 2.901 66 T HA 0.974 5.325 4.350 0.001 0.000 0.293 66 T C -0.627 174.104 174.700 0.051 0.000 1.084 66 T CA -0.847 61.271 62.100 0.029 0.000 1.008 66 T CB 2.889 71.761 68.868 0.006 0.000 1.170 66 T HN 0.654 nan 8.240 nan 0.000 0.509 67 A N -0.390 122.465 122.820 0.057 0.000 2.612 67 A HA 1.030 5.351 4.320 0.001 0.000 0.293 67 A C -0.173 177.457 177.584 0.077 0.000 1.075 67 A CA -0.271 51.803 52.037 0.062 0.000 0.680 67 A CB 1.260 20.297 19.000 0.062 0.000 1.279 67 A HN 2.050 nan 8.150 nan 0.000 0.411 68 G N -0.493 108.353 108.800 0.076 0.000 2.340 68 G HA2 0.681 4.642 3.960 0.001 0.000 0.299 68 G HA3 0.681 4.642 3.960 0.001 0.000 0.299 68 G C -3.510 171.447 174.900 0.095 0.000 1.291 68 G CA -0.360 44.798 45.100 0.097 0.000 0.841 68 G HN 0.697 nan 8.290 nan 0.000 0.500 69 P HA 0.537 nan 4.420 nan 0.000 0.278 69 P C -0.683 176.712 177.300 0.157 0.000 1.238 69 P CA -0.005 63.165 63.100 0.116 0.000 0.794 69 P CB 1.858 33.621 31.700 0.106 0.000 0.955 70 A N 2.854 125.762 122.820 0.146 0.000 2.371 70 A HA 0.568 4.889 4.320 0.001 0.000 0.311 70 A C -1.823 175.875 177.584 0.191 0.000 1.068 70 A CA -0.597 51.550 52.037 0.183 0.000 0.744 70 A CB 1.100 20.158 19.000 0.096 0.000 1.239 70 A HN 0.544 nan 8.150 nan 0.000 0.435 71 Y N 1.795 122.125 120.300 0.051 0.000 2.350 71 Y HA 0.570 5.120 4.550 0.001 0.000 0.338 71 Y C 0.273 176.161 175.900 -0.020 0.000 0.961 71 Y CA -0.651 57.454 58.100 0.008 0.000 1.100 71 Y CB 1.350 39.812 38.460 0.004 0.000 1.179 71 Y HN 0.758 nan 8.280 nan 0.000 0.454 72 R N 6.694 126.881 120.500 -0.522 0.000 2.210 72 R HA 0.326 4.667 4.340 0.001 0.000 0.338 72 R C -0.072 175.869 176.300 -0.600 0.000 1.062 72 R CA 0.117 55.964 56.100 -0.422 0.000 0.902 72 R CB 0.237 30.358 30.300 -0.297 0.000 1.050 72 R HN 1.016 nan 8.270 nan 0.000 0.461 73 I N 3.094 123.459 120.570 -0.340 0.000 2.277 73 I HA -0.100 4.070 4.170 0.001 0.000 0.243 73 I C 0.409 176.378 176.117 -0.247 0.000 1.094 73 I CA 0.770 61.936 61.300 -0.222 0.000 1.393 73 I CB -0.142 37.767 38.000 -0.152 0.000 1.078 73 I HN 0.725 nan 8.210 nan 0.000 0.417 74 N N -1.998 116.515 118.700 -0.311 0.000 3.344 74 N HA 0.112 4.852 4.740 0.001 0.000 0.296 74 N C -0.218 175.159 175.510 -0.221 0.000 1.571 74 N CA -0.599 52.291 53.050 -0.266 0.000 0.844 74 N CB 0.087 38.379 38.487 -0.325 0.000 1.718 74 N HN -0.301 nan 8.380 nan 0.000 0.589 75 D N -1.055 119.294 120.400 -0.085 0.000 2.265 75 D HA -0.072 4.569 4.640 0.001 0.000 0.208 75 D C 0.377 176.753 176.300 0.126 0.000 0.977 75 D CA 1.372 55.394 54.000 0.036 0.000 0.871 75 D CB -0.055 40.837 40.800 0.154 0.000 0.925 75 D HN 0.669 nan 8.370 nan 0.000 0.485 76 W N -0.667 120.674 121.300 0.068 0.000 2.862 76 W HA 0.692 5.352 4.660 0.001 0.000 0.376 76 W C -0.527 176.113 176.519 0.201 0.000 1.028 76 W CA -0.514 56.905 57.345 0.123 0.000 1.757 76 W CB -0.172 29.361 29.460 0.122 0.000 1.128 76 W HN -0.171 nan 8.180 nan 0.000 0.566 77 A N 1.262 123.937 122.820 -0.242 0.000 2.520 77 A HA 0.722 5.043 4.320 0.001 0.000 0.298 77 A C -0.993 176.448 177.584 -0.239 0.000 1.051 77 A CA -0.382 51.510 52.037 -0.243 0.000 0.690 77 A CB 1.550 20.235 19.000 -0.525 0.000 1.281 77 A HN 0.022 nan 8.150 nan 0.000 0.402 78 S N 0.238 115.826 115.700 -0.186 0.000 2.579 78 S HA 0.758 5.228 4.470 0.001 0.000 0.272 78 S C -1.041 173.513 174.600 -0.076 0.000 1.141 78 S CA -0.419 57.718 58.200 -0.105 0.000 0.843 78 S CB 1.700 64.875 63.200 -0.042 0.000 1.122 78 S HN 1.039 nan 8.310 nan 0.000 0.468 79 I N 2.031 122.613 120.570 0.020 0.000 2.785 79 I HA 0.813 4.984 4.170 0.001 0.000 0.302 79 I C -1.945 174.238 176.117 0.110 0.000 1.069 79 I CA -0.931 60.348 61.300 -0.034 0.000 1.045 79 I CB 1.659 39.649 38.000 -0.018 0.000 1.236 79 I HN 0.866 nan 8.210 nan 0.000 0.429 80 Y N 3.503 123.824 120.300 0.036 0.000 2.609 80 Y HA 0.881 5.432 4.550 0.001 0.000 0.336 80 Y C -0.784 175.153 175.900 0.062 0.000 1.129 80 Y CA -1.173 56.959 58.100 0.052 0.000 1.040 80 Y CB 1.115 39.599 38.460 0.041 0.000 1.310 80 Y HN 0.592 nan 8.280 nan 0.000 0.460 81 G N 0.662 109.632 108.800 0.283 0.000 2.591 81 G HA2 0.657 4.618 3.960 0.001 0.000 0.306 81 G HA3 0.657 4.618 3.960 0.001 0.000 0.306 81 G C -1.536 173.507 174.900 0.238 0.000 1.334 81 G CA -0.738 44.490 45.100 0.213 0.000 0.981 81 G HN 1.422 nan 8.290 nan 0.000 0.491 82 V N -0.665 119.383 119.914 0.224 0.000 3.040 82 V HA 0.908 5.029 4.120 0.001 0.000 0.312 82 V C -0.848 175.326 176.094 0.134 0.000 1.115 82 V CA -1.123 61.276 62.300 0.165 0.000 0.998 82 V CB 1.365 33.277 31.823 0.148 0.000 1.042 82 V HN 1.181 nan 8.190 nan 0.000 0.433 83 V N 1.779 121.746 119.914 0.089 0.000 3.114 83 V HA 1.076 5.197 4.120 0.001 0.000 0.308 83 V C 0.194 176.283 176.094 -0.008 0.000 1.168 83 V CA 0.670 62.987 62.300 0.028 0.000 1.015 83 V CB 1.782 33.700 31.823 0.159 0.000 1.050 83 V HN 2.165 nan 8.190 nan 0.000 0.433 84 G N 2.950 111.681 108.800 -0.115 0.000 2.512 84 G HA2 0.426 4.386 3.960 0.001 0.000 0.181 84 G HA3 0.426 4.386 3.960 0.001 0.000 0.181 84 G C -1.623 173.253 174.900 -0.039 0.000 1.173 84 G CA 0.269 45.358 45.100 -0.017 0.000 0.988 84 G HN 1.265 nan 8.290 nan 0.000 0.485 85 V N 0.423 120.354 119.914 0.027 0.000 2.769 85 V HA 0.847 4.968 4.120 0.001 0.000 0.312 85 V C 0.642 176.780 176.094 0.072 0.000 1.061 85 V CA 0.174 62.535 62.300 0.102 0.000 0.931 85 V CB 1.652 33.577 31.823 0.170 0.000 1.010 85 V HN 1.492 nan 8.190 nan 0.000 0.433 86 G N 1.450 110.322 108.800 0.120 0.000 2.495 86 G HA2 0.622 4.582 3.960 0.001 0.000 0.318 86 G HA3 0.622 4.582 3.960 0.001 0.000 0.318 86 G C -2.109 172.851 174.900 0.101 0.000 1.257 86 G CA -0.468 44.663 45.100 0.050 0.000 0.962 86 G HN 0.606 nan 8.290 nan 0.000 0.483 87 Y N 0.924 121.084 120.300 -0.234 0.000 2.391 87 Y HA 0.683 5.233 4.550 0.001 0.000 0.341 87 Y C 0.013 175.758 175.900 -0.259 0.000 0.965 87 Y CA -0.987 56.884 58.100 -0.382 0.000 1.067 87 Y CB 2.225 40.333 38.460 -0.587 0.000 1.199 87 Y HN 0.770 nan 8.280 nan 0.000 0.450 88 G N 5.151 113.418 108.800 -0.888 0.000 2.566 88 G HA2 0.493 4.454 3.960 0.001 0.000 0.311 88 G HA3 0.493 4.454 3.960 0.001 0.000 0.311 88 G C -2.003 172.005 174.900 -1.487 0.000 1.322 88 G CA -1.091 43.442 45.100 -0.944 0.000 0.969 88 G HN 0.629 nan 8.290 nan 0.000 0.490 89 K N 1.802 121.333 120.400 -1.448 0.000 2.535 89 K HA 0.556 4.876 4.320 0.001 0.000 0.253 89 K C -1.539 174.528 176.600 -0.888 0.000 0.953 89 K CA -0.681 55.049 56.287 -0.928 0.000 0.863 89 K CB 0.925 33.175 32.500 -0.417 0.000 1.111 89 K HN 0.263 nan 8.250 nan 0.000 0.431 90 F N 2.988 122.866 119.950 -0.121 0.000 2.427 90 F HA 0.355 4.882 4.527 0.001 0.000 0.348 90 F C 0.010 175.772 175.800 -0.062 0.000 1.125 90 F CA -0.629 57.315 58.000 -0.093 0.000 0.989 90 F CB 1.885 40.824 39.000 -0.101 0.000 1.165 90 F HN 0.323 nan 8.300 nan 0.000 0.442 91 Q N 1.572 121.422 119.800 0.084 0.000 2.293 91 Q HA 0.605 4.946 4.340 0.001 0.000 0.261 91 Q C -0.427 175.598 176.000 0.042 0.000 0.960 91 Q CA -0.699 55.142 55.803 0.065 0.000 0.882 91 Q CB 2.570 31.366 28.738 0.097 0.000 1.275 91 Q HN 0.619 nan 8.270 nan 0.000 0.445 92 T N 1.065 115.637 114.554 0.029 0.000 2.916 92 T HA 0.539 4.889 4.350 0.001 0.000 0.298 92 T C -1.251 173.457 174.700 0.014 0.000 1.031 92 T CA -0.545 61.560 62.100 0.008 0.000 0.993 92 T CB 1.315 70.157 68.868 -0.044 0.000 1.045 92 T HN 0.642 nan 8.240 nan 0.000 0.454 93 T N 1.971 116.583 114.554 0.098 0.000 2.847 93 T HA 0.549 4.899 4.350 0.001 0.000 0.291 93 T C -0.514 174.247 174.700 0.101 0.000 0.998 93 T CA -0.871 61.278 62.100 0.080 0.000 0.967 93 T CB 1.213 70.162 68.868 0.135 0.000 0.954 93 T HN 0.585 nan 8.240 nan 0.000 0.441 94 E N 2.947 123.192 120.200 0.074 0.000 2.052 94 E HA 0.123 4.473 4.350 0.001 0.000 0.283 94 E C -0.637 176.097 176.600 0.224 0.000 1.071 94 E CA -0.584 55.921 56.400 0.175 0.000 0.851 94 E CB 0.573 30.436 29.700 0.271 0.000 1.066 94 E HN 0.673 nan 8.360 nan 0.000 0.396 95 Y N 6.048 126.408 120.300 0.100 0.000 2.903 95 Y HA -0.095 4.456 4.550 0.001 0.000 0.338 95 Y C -1.180 174.769 175.900 0.081 0.000 1.265 95 Y CA -0.634 57.514 58.100 0.080 0.000 1.532 95 Y CB 0.633 39.130 38.460 0.062 0.000 1.293 95 Y HN 0.497 nan 8.280 nan 0.000 0.609 96 P HA -0.035 nan 4.420 nan 0.000 0.217 96 P C 0.441 177.522 177.300 -0.364 0.000 1.153 96 P CA 1.786 64.421 63.100 -0.776 0.000 0.843 96 P CB 0.373 31.735 31.700 -0.563 0.000 0.794 97 T N -6.277 108.210 114.554 -0.112 0.000 3.209 97 T HA 0.120 4.470 4.350 0.001 0.000 0.295 97 T C -0.156 174.605 174.700 0.102 0.000 0.977 97 T CA -0.465 61.615 62.100 -0.032 0.000 0.922 97 T CB -0.883 67.962 68.868 -0.039 0.000 1.152 97 T HN -0.142 nan 8.240 nan 0.000 0.527 98 Y N 3.600 123.892 120.300 -0.014 0.000 2.539 98 Y HA 0.538 5.089 4.550 0.001 0.000 0.352 98 Y C -0.043 175.876 175.900 0.032 0.000 1.004 98 Y CA -1.646 56.462 58.100 0.013 0.000 1.278 98 Y CB 0.115 38.590 38.460 0.024 0.000 1.136 98 Y HN 0.114 nan 8.280 nan 0.000 0.528 99 K N 4.631 125.030 120.400 -0.002 0.000 2.118 99 K HA 0.395 4.716 4.320 0.001 0.000 0.254 99 K C -0.767 175.686 176.600 -0.244 0.000 0.961 99 K CA -1.096 55.116 56.287 -0.125 0.000 0.876 99 K CB 1.190 33.687 32.500 -0.005 0.000 1.077 99 K HN 0.516 nan 8.250 nan 0.000 0.440 100 N N 1.964 120.537 118.700 -0.212 0.000 2.503 100 N HA 0.180 4.921 4.740 0.001 0.000 0.287 100 N C -2.039 173.441 175.510 -0.050 0.000 1.096 100 N CA -0.454 52.508 53.050 -0.148 0.000 0.936 100 N CB 1.419 39.781 38.487 -0.208 0.000 1.570 100 N HN 0.456 nan 8.380 nan 0.000 0.504 101 D N 1.106 121.505 120.400 -0.003 0.000 2.256 101 D HA 0.558 5.198 4.640 0.001 0.000 0.246 101 D C -0.313 176.013 176.300 0.044 0.000 1.042 101 D CA 0.162 54.179 54.000 0.028 0.000 0.841 101 D CB 1.823 42.642 40.800 0.033 0.000 1.223 101 D HN 0.519 nan 8.370 nan 0.000 0.470 102 T N -1.872 112.725 114.554 0.072 0.000 2.909 102 T HA 0.785 5.136 4.350 0.001 0.000 0.299 102 T C -0.557 174.175 174.700 0.052 0.000 1.073 102 T CA -0.899 61.253 62.100 0.087 0.000 0.999 102 T CB 1.548 70.482 68.868 0.110 0.000 1.098 102 T HN 0.282 nan 8.240 nan 0.000 0.477 103 S N 1.043 116.752 115.700 0.015 0.000 2.537 103 S HA 0.829 5.299 4.470 0.001 0.000 0.270 103 S C -2.028 172.553 174.600 -0.033 0.000 1.142 103 S CA -0.662 57.455 58.200 -0.139 0.000 0.870 103 S CB 2.502 65.622 63.200 -0.134 0.000 1.112 103 S HN 1.004 nan 8.310 nan 0.000 0.466 104 D N -0.407 119.901 120.400 -0.152 0.000 2.728 104 D HA 0.388 5.028 4.640 0.001 0.000 0.249 104 D C -1.896 174.404 176.300 0.001 0.000 1.225 104 D CA -0.308 53.729 54.000 0.061 0.000 0.748 104 D CB 1.063 41.933 40.800 0.116 0.000 1.326 104 D HN 0.511 nan 8.370 nan 0.000 0.426 105 Y N 0.038 120.445 120.300 0.179 0.000 2.432 105 Y HA 0.735 5.286 4.550 0.001 0.000 0.322 105 Y C 1.278 177.271 175.900 0.155 0.000 1.246 105 Y CA 0.260 58.475 58.100 0.192 0.000 1.268 105 Y CB 2.073 40.631 38.460 0.163 0.000 1.276 105 Y HN 0.413 nan 8.280 nan 0.000 0.499 106 G N 0.057 109.056 108.800 0.332 0.000 2.649 106 G HA2 0.390 4.351 3.960 0.001 0.000 0.290 106 G HA3 0.390 4.351 3.960 0.001 0.000 0.290 106 G C -2.247 172.844 174.900 0.317 0.000 1.426 106 G CA -0.857 44.412 45.100 0.282 0.000 0.794 106 G HN 0.377 nan 8.290 nan 0.000 0.483 107 F N 1.220 121.269 119.950 0.166 0.000 2.429 107 F HA 0.683 5.210 4.527 0.001 0.000 0.348 107 F C 0.517 176.438 175.800 0.201 0.000 1.109 107 F CA -0.240 57.863 58.000 0.172 0.000 1.232 107 F CB 1.703 40.801 39.000 0.162 0.000 1.157 107 F HN 0.440 nan 8.300 nan 0.000 0.564 108 S N 5.116 120.497 115.700 -0.532 0.000 2.548 108 S HA 0.767 5.237 4.470 0.001 0.000 0.286 108 S C -1.572 172.711 174.600 -0.528 0.000 1.098 108 S CA -0.388 57.589 58.200 -0.371 0.000 0.930 108 S CB 0.967 64.079 63.200 -0.146 0.000 1.070 108 S HN 0.724 nan 8.310 nan 0.000 0.480 109 Y N 0.092 120.187 120.300 -0.342 0.000 2.609 109 Y HA 0.876 5.426 4.550 0.001 0.000 0.336 109 Y C -0.293 175.581 175.900 -0.043 0.000 1.129 109 Y CA -0.633 57.336 58.100 -0.218 0.000 1.040 109 Y CB 0.827 39.186 38.460 -0.168 0.000 1.310 109 Y HN 0.919 nan 8.280 nan 0.000 0.460 110 G N 0.048 108.931 108.800 0.137 0.000 2.559 110 G HA2 0.816 4.776 3.960 0.001 0.000 0.291 110 G HA3 0.816 4.776 3.960 0.001 0.000 0.291 110 G C -2.191 172.820 174.900 0.185 0.000 1.424 110 G CA -0.498 44.656 45.100 0.089 0.000 0.786 110 G HN 1.496 nan 8.290 nan 0.000 0.485 111 A N -1.367 121.540 122.820 0.146 0.000 2.594 111 A HA 1.040 5.361 4.320 0.001 0.000 0.295 111 A C -0.108 177.393 177.584 -0.138 0.000 1.071 111 A CA 0.200 52.258 52.037 0.034 0.000 0.685 111 A CB 1.747 20.779 19.000 0.053 0.000 1.285 111 A HN 2.370 nan 8.150 nan 0.000 0.405 112 G N -0.613 107.793 108.800 -0.657 0.000 2.600 112 G HA2 0.644 4.605 3.960 0.001 0.000 0.293 112 G HA3 0.644 4.605 3.960 0.001 0.000 0.293 112 G C -2.359 172.007 174.900 -0.889 0.000 1.408 112 G CA -0.516 44.154 45.100 -0.715 0.000 0.782 112 G HN 0.886 nan 8.290 nan 0.000 0.482 113 L N -0.200 120.757 121.223 -0.444 0.000 2.370 113 L HA 0.726 5.066 4.340 0.001 0.000 0.266 113 L C -0.296 176.451 176.870 -0.205 0.000 1.002 113 L CA -0.747 53.881 54.840 -0.353 0.000 0.818 113 L CB 2.224 44.068 42.059 -0.359 0.000 1.325 113 L HN 0.686 nan 8.230 nan 0.000 0.418 114 Q N 1.653 121.308 119.800 -0.242 0.000 2.304 114 Q HA 0.612 4.953 4.340 0.001 0.000 0.270 114 Q C -1.826 174.024 176.000 -0.249 0.000 1.035 114 Q CA -0.426 55.305 55.803 -0.120 0.000 0.781 114 Q CB 1.545 30.330 28.738 0.078 0.000 1.261 114 Q HN 0.432 nan 8.270 nan 0.000 0.444 115 F N 1.710 121.788 119.950 0.212 0.000 2.492 115 F HA 0.455 4.983 4.527 0.001 0.000 0.327 115 F C -0.133 175.779 175.800 0.186 0.000 1.079 115 F CA -0.850 57.299 58.000 0.248 0.000 0.967 115 F CB 1.636 40.837 39.000 0.336 0.000 1.169 115 F HN 0.482 nan 8.300 nan 0.000 0.472 116 N N 3.339 122.287 118.700 0.414 0.000 2.626 116 N HA 0.278 5.019 4.740 0.001 0.000 0.242 116 N C -2.150 173.521 175.510 0.270 0.000 1.005 116 N CA -1.296 51.913 53.050 0.266 0.000 0.905 116 N CB 1.368 39.969 38.487 0.189 0.000 1.128 116 N HN 0.274 nan 8.380 nan 0.000 0.512 117 P HA -0.068 nan 4.420 nan 0.000 0.225 117 P C -0.232 177.121 177.300 0.089 0.000 1.156 117 P CA 1.130 64.299 63.100 0.116 0.000 0.787 117 P CB 0.685 32.437 31.700 0.087 0.000 0.802 118 M N -1.361 118.301 119.600 0.104 0.000 2.550 118 M HA 0.215 4.696 4.480 0.001 0.000 0.292 118 M C 1.161 177.524 176.300 0.105 0.000 1.221 118 M CA -0.594 54.760 55.300 0.091 0.000 0.873 118 M CB 2.898 35.548 32.600 0.083 0.000 1.727 118 M HN -0.291 nan 8.290 nan 0.000 0.459 119 E N 1.220 121.475 120.200 0.093 0.000 2.267 119 E HA -0.198 4.152 4.350 0.001 0.000 0.197 119 E C 0.861 177.516 176.600 0.092 0.000 0.998 119 E CA 1.531 57.983 56.400 0.086 0.000 0.830 119 E CB 0.240 29.980 29.700 0.066 0.000 0.751 119 E HN 0.655 nan 8.360 nan 0.000 0.491 120 N N 0.010 118.782 118.700 0.119 0.000 2.203 120 N HA -0.015 4.726 4.740 0.001 0.000 0.207 120 N C -0.106 175.537 175.510 0.222 0.000 1.130 120 N CA -0.061 53.090 53.050 0.169 0.000 0.861 120 N CB 0.920 39.512 38.487 0.175 0.000 1.005 120 N HN -0.016 nan 8.380 nan 0.000 0.507 121 V N 0.263 120.266 119.914 0.148 0.000 2.715 121 V HA 0.848 4.968 4.120 0.001 0.000 0.310 121 V C -1.110 175.013 176.094 0.048 0.000 1.054 121 V CA -0.740 61.606 62.300 0.078 0.000 0.928 121 V CB 1.536 33.399 31.823 0.067 0.000 1.007 121 V HN 0.379 nan 8.190 nan 0.000 0.437 122 A N 6.507 129.317 122.820 -0.018 0.000 2.414 122 A HA 0.876 5.197 4.320 0.001 0.000 0.306 122 A C -1.427 176.158 177.584 0.001 0.000 1.054 122 A CA -0.682 51.367 52.037 0.020 0.000 0.724 122 A CB 1.526 20.523 19.000 -0.004 0.000 1.267 122 A HN 0.860 nan 8.150 nan 0.000 0.418 123 L N 1.835 123.103 121.223 0.075 0.000 2.325 123 L HA 0.486 4.827 4.340 0.001 0.000 0.281 123 L C -0.984 175.827 176.870 -0.099 0.000 1.004 123 L CA -0.558 54.285 54.840 0.006 0.000 0.823 123 L CB 1.856 44.057 42.059 0.237 0.000 1.236 123 L HN 0.842 nan 8.230 nan 0.000 0.415 124 D N 2.420 122.626 120.400 -0.322 0.000 2.375 124 D HA 0.618 5.259 4.640 0.001 0.000 0.247 124 D C -1.461 174.591 176.300 -0.412 0.000 1.061 124 D CA -0.126 53.758 54.000 -0.194 0.000 0.834 124 D CB 1.327 42.105 40.800 -0.037 0.000 1.247 124 D HN 0.119 nan 8.370 nan 0.000 0.489 125 F N 2.210 122.246 119.950 0.144 0.000 2.536 125 F HA 0.494 5.021 4.527 0.001 0.000 0.322 125 F C 0.087 175.962 175.800 0.125 0.000 1.144 125 F CA -0.608 57.488 58.000 0.160 0.000 0.924 125 F CB 2.042 41.130 39.000 0.146 0.000 1.181 125 F HN 0.328 nan 8.300 nan 0.000 0.438 126 S N 2.214 118.110 115.700 0.327 0.000 2.638 126 S HA 0.762 5.232 4.470 0.001 0.000 0.274 126 S C -2.042 172.737 174.600 0.298 0.000 1.157 126 S CA -0.789 57.560 58.200 0.249 0.000 0.826 126 S CB 2.348 65.707 63.200 0.264 0.000 1.139 126 S HN 0.567 nan 8.310 nan 0.000 0.474 127 Y N 0.385 120.745 120.300 0.099 0.000 2.499 127 Y HA 0.719 5.270 4.550 0.001 0.000 0.347 127 Y C -0.676 175.225 175.900 0.001 0.000 0.987 127 Y CA -0.483 57.659 58.100 0.070 0.000 1.044 127 Y CB 1.948 40.446 38.460 0.063 0.000 1.245 127 Y HN 1.030 nan 8.280 nan 0.000 0.461 128 E N 3.407 123.261 120.200 -0.576 0.000 2.314 128 E HA 0.411 4.761 4.350 0.001 0.000 0.272 128 E C -2.004 174.227 176.600 -0.615 0.000 0.884 128 E CA -0.897 55.255 56.400 -0.413 0.000 0.753 128 E CB 2.000 31.543 29.700 -0.262 0.000 1.213 128 E HN 0.587 nan 8.360 nan 0.000 0.432 129 Q N 1.866 121.329 119.800 -0.561 0.000 2.323 129 Q HA 0.503 4.843 4.340 0.001 0.000 0.271 129 Q C -1.877 173.871 176.000 -0.421 0.000 1.048 129 Q CA -0.473 55.014 55.803 -0.527 0.000 0.792 129 Q CB 2.261 30.555 28.738 -0.740 0.000 1.280 129 Q HN 0.356 nan 8.270 nan 0.000 0.441 130 S N 2.998 118.572 115.700 -0.209 0.000 2.570 130 S HA 0.731 5.201 4.470 0.001 0.000 0.286 130 S C -1.596 173.037 174.600 0.054 0.000 1.099 130 S CA -0.781 57.405 58.200 -0.024 0.000 0.913 130 S CB 1.099 64.375 63.200 0.126 0.000 1.085 130 S HN 0.638 nan 8.310 nan 0.000 0.480 131 R N 3.709 124.301 120.500 0.154 0.000 2.371 131 R HA 0.574 4.915 4.340 0.001 0.000 0.312 131 R C -1.617 174.777 176.300 0.157 0.000 0.980 131 R CA -0.401 55.787 56.100 0.147 0.000 0.867 131 R CB 0.359 30.771 30.300 0.186 0.000 1.163 131 R HN 0.649 nan 8.270 nan 0.000 0.492 132 I N 5.659 126.306 120.570 0.128 0.000 2.354 132 I HA 0.345 4.515 4.170 0.001 0.000 0.286 132 I C 0.769 176.948 176.117 0.104 0.000 1.007 132 I CA -0.468 60.918 61.300 0.143 0.000 1.167 132 I CB 1.313 39.417 38.000 0.174 0.000 1.320 132 I HN 0.845 nan 8.210 nan 0.000 0.458 133 R N 2.806 123.368 120.500 0.103 0.000 3.993 133 R HA -0.268 4.072 4.340 0.001 0.000 0.314 133 R C 1.025 177.354 176.300 0.049 0.000 0.247 133 R CA 1.834 57.976 56.100 0.070 0.000 1.056 133 R CB -1.396 28.936 30.300 0.052 0.000 0.989 133 R HN 0.573 nan 8.270 nan 0.000 0.564 134 S N -0.225 115.484 115.700 0.016 0.000 2.523 134 S HA 0.187 4.657 4.470 0.001 0.000 0.217 134 S C 0.082 174.677 174.600 -0.008 0.000 0.996 134 S CA 0.071 58.276 58.200 0.008 0.000 0.921 134 S CB 1.015 64.213 63.200 -0.004 0.000 0.829 134 S HN 0.283 nan 8.310 nan 0.000 0.495 135 V N 2.839 122.736 119.914 -0.029 0.000 2.583 135 V HA 0.281 4.402 4.120 0.001 0.000 0.287 135 V C -0.841 175.241 176.094 -0.020 0.000 1.051 135 V CA -0.339 61.928 62.300 -0.055 0.000 1.010 135 V CB 1.175 32.919 31.823 -0.132 0.000 0.988 135 V HN 0.149 nan 8.190 nan 0.000 0.478 136 D N 5.132 125.515 120.400 -0.029 0.000 2.329 136 D HA 0.333 4.973 4.640 0.001 0.000 0.232 136 D C -0.766 175.485 176.300 -0.082 0.000 1.088 136 D CA -0.025 53.962 54.000 -0.021 0.000 0.835 136 D CB 1.926 42.734 40.800 0.013 0.000 1.078 136 D HN 0.396 nan 8.370 nan 0.000 0.495 137 V N 2.309 122.135 119.914 -0.147 0.000 2.370 137 V HA 0.549 4.670 4.120 0.001 0.000 0.279 137 V C 0.809 176.695 176.094 -0.347 0.000 1.029 137 V CA -0.665 61.457 62.300 -0.296 0.000 0.870 137 V CB 1.720 33.236 31.823 -0.511 0.000 0.984 137 V HN 0.539 nan 8.190 nan 0.000 0.451 138 G N 2.640 111.271 108.800 -0.282 0.000 2.415 138 G HA2 0.646 4.606 3.960 0.001 0.000 0.327 138 G HA3 0.646 4.606 3.960 0.001 0.000 0.327 138 G C -0.595 174.016 174.900 -0.481 0.000 1.182 138 G CA -0.376 44.524 45.100 -0.333 0.000 0.924 138 G HN 0.583 nan 8.290 nan 0.000 0.470 139 T N 3.181 117.272 114.554 -0.773 0.000 2.879 139 T HA 0.467 4.817 4.350 0.001 0.000 0.290 139 T C -0.412 173.998 174.700 -0.483 0.000 0.993 139 T CA -0.529 61.222 62.100 -0.580 0.000 0.975 139 T CB 1.001 69.555 68.868 -0.522 0.000 0.981 139 T HN 0.625 nan 8.240 nan 0.000 0.439 140 W N 3.746 124.926 121.300 -0.200 0.000 2.512 140 W HA 0.837 5.498 4.660 0.001 0.000 0.335 140 W C -1.722 174.795 176.519 -0.005 0.000 1.088 140 W CA -1.312 56.049 57.345 0.026 0.000 1.236 140 W CB 0.270 29.855 29.460 0.208 0.000 1.307 140 W HN 0.430 nan 8.180 nan 0.000 0.567 141 I N 2.719 123.532 120.570 0.405 0.000 2.582 141 I HA 0.559 4.729 4.170 0.001 0.000 0.292 141 I C -0.542 175.831 176.117 0.426 0.000 1.066 141 I CA -0.919 60.529 61.300 0.245 0.000 1.053 141 I CB 2.164 40.226 38.000 0.102 0.000 1.241 141 I HN 0.616 nan 8.210 nan 0.000 0.421 142 A N 4.245 127.289 122.820 0.373 0.000 2.375 142 A HA 0.878 5.198 4.320 0.001 0.000 0.291 142 A C -0.398 177.225 177.584 0.064 0.000 1.160 142 A CA -0.391 51.782 52.037 0.227 0.000 0.747 142 A CB 1.153 20.414 19.000 0.434 0.000 1.170 142 A HN 0.829 nan 8.150 nan 0.000 0.458 143 G N 0.090 108.828 108.800 -0.102 0.000 2.714 143 G HA2 0.738 4.699 3.960 0.001 0.000 0.292 143 G HA3 0.738 4.699 3.960 0.001 0.000 0.292 143 G C -1.161 173.671 174.900 -0.113 0.000 1.308 143 G CA -0.698 44.377 45.100 -0.042 0.000 0.964 143 G HN 1.227 nan 8.290 nan 0.000 0.484 144 V N -1.261 118.611 119.914 -0.070 0.000 3.147 144 V HA 1.010 5.130 4.120 0.001 0.000 0.306 144 V C 0.474 176.482 176.094 -0.145 0.000 1.209 144 V CA 0.095 62.331 62.300 -0.108 0.000 1.023 144 V CB 1.416 33.179 31.823 -0.099 0.000 1.059 144 V HN 1.713 nan 8.190 nan 0.000 0.435 145 G N 0.196 108.842 108.800 -0.257 0.000 2.341 145 G HA2 0.562 4.522 3.960 0.001 0.000 0.299 145 G HA3 0.562 4.522 3.960 0.001 0.000 0.299 145 G C -2.530 172.025 174.900 -0.575 0.000 1.274 145 G CA -0.542 44.333 45.100 -0.376 0.000 0.853 145 G HN 0.463 nan 8.290 nan 0.000 0.493 146 Y N -0.243 120.132 120.300 0.126 0.000 2.509 146 Y HA 0.791 5.341 4.550 0.001 0.000 0.341 146 Y C 0.633 176.649 175.900 0.193 0.000 1.038 146 Y CA -0.802 57.394 58.100 0.159 0.000 1.089 146 Y CB 2.074 40.645 38.460 0.186 0.000 1.241 146 Y HN 0.568 nan 8.280 nan 0.000 0.468 147 R N 3.118 123.791 120.500 0.288 0.000 2.445 147 R HA 0.661 5.002 4.340 0.001 0.000 0.308 147 R C -1.696 174.733 176.300 0.214 0.000 0.961 147 R CA -0.373 55.782 56.100 0.092 0.000 0.862 147 R CB 0.616 30.921 30.300 0.008 0.000 1.144 147 R HN 0.676 nan 8.270 nan 0.000 0.447 148 F N 0.000 119.964 119.950 0.023 0.000 2.286 148 F HA 0.000 4.527 4.527 0.001 0.000 0.279 148 F CA 0.000 58.011 58.000 0.018 0.000 1.383 148 F CB 0.000 39.022 39.000 0.037 0.000 1.145 148 F HN 0.000 nan 8.300 nan 0.000 0.574