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 1viu_1_D DATA FIRST_RESID 3 DATA SEQUENCE QQITLIKDKI LSDNYFTLHN ITYDLTRKDG EVIRHKREVY DRGNGATILL DATA SEQUENCE YNTKKKTVVL IRQFRVATWV NGNESGQLIE SCAGLLDNDE PEVCIRKEAI DATA SEQUENCE EETGYEVGEV RKLFELYXSP GGVTELIHFF IAEYSDNQRA XXXXXXXXXD DATA SEQUENCE IEVLELPFSQ ALEXIKTGEI RDGKTVLLLN YLQTSHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.007 176.000 0.012 0.000 1.003 3 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 3 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 4 Q N 1.336 121.147 119.800 0.019 0.000 2.386 4 Q HA 0.736 5.076 4.340 0.000 0.000 0.282 4 Q C 0.213 176.235 176.000 0.036 0.000 1.050 4 Q CA 0.736 56.552 55.803 0.021 0.000 0.918 4 Q CB 0.859 29.611 28.738 0.023 0.000 1.266 4 Q HN 1.657 nan 8.270 nan 0.000 0.423 5 I N 1.172 121.759 120.570 0.030 0.000 2.607 5 I HA 0.580 4.750 4.170 0.000 0.000 0.290 5 I C -1.329 174.818 176.117 0.049 0.000 1.129 5 I CA -0.233 61.097 61.300 0.051 0.000 1.042 5 I CB 2.290 40.287 38.000 -0.006 0.000 1.242 5 I HN 0.686 nan 8.210 nan 0.000 0.421 6 T N 7.772 122.382 114.554 0.093 0.000 2.840 6 T HA 0.363 4.713 4.350 0.000 0.000 0.287 6 T C -0.446 174.321 174.700 0.112 0.000 0.991 6 T CA -0.417 61.730 62.100 0.077 0.000 0.964 6 T CB 1.563 70.470 68.868 0.065 0.000 0.954 6 T HN 0.473 nan 8.240 nan 0.000 0.438 7 L N 4.940 126.209 121.223 0.077 0.000 2.410 7 L HA 0.288 4.628 4.340 0.000 0.000 0.273 7 L C 0.507 177.429 176.870 0.087 0.000 1.152 7 L CA 0.273 55.169 54.840 0.093 0.000 0.855 7 L CB -0.024 42.065 42.059 0.049 0.000 1.129 7 L HN 0.600 nan 8.230 nan 0.000 0.463 8 I N 3.410 124.042 120.570 0.102 0.000 3.039 8 I HA 0.162 4.332 4.170 0.000 0.000 0.270 8 I C 0.369 176.522 176.117 0.060 0.000 1.150 8 I CA 0.662 62.003 61.300 0.069 0.000 1.448 8 I CB -0.673 37.361 38.000 0.057 0.000 1.197 8 I HN 0.787 nan 8.210 nan 0.000 0.450 9 K N 0.509 120.954 120.400 0.074 0.000 2.598 9 K HA 0.291 4.611 4.320 0.000 0.000 0.271 9 K C -1.699 174.954 176.600 0.089 0.000 0.947 9 K CA -0.701 55.627 56.287 0.069 0.000 0.854 9 K CB 2.197 34.728 32.500 0.053 0.000 1.401 9 K HN -0.226 nan 8.250 nan 0.000 0.415 10 D N 2.351 122.807 120.400 0.094 0.000 2.453 10 D HA 0.221 4.861 4.640 0.000 0.000 0.238 10 D C -1.329 175.049 176.300 0.129 0.000 1.088 10 D CA -0.301 53.780 54.000 0.136 0.000 0.854 10 D CB 1.390 42.280 40.800 0.150 0.000 1.076 10 D HN 0.522 nan 8.370 nan 0.000 0.533 11 K N 4.935 125.408 120.400 0.121 0.000 2.206 11 K HA 0.305 4.625 4.320 0.000 0.000 0.264 11 K C -0.246 176.385 176.600 0.051 0.000 0.967 11 K CA -0.755 55.577 56.287 0.076 0.000 0.844 11 K CB 1.115 33.650 32.500 0.058 0.000 1.099 11 K HN 0.393 nan 8.250 nan 0.000 0.441 12 I N 6.996 127.563 120.570 -0.006 0.000 2.379 12 I HA 0.017 4.187 4.170 0.000 0.000 0.290 12 I C 1.181 177.277 176.117 -0.036 0.000 1.063 12 I CA 0.172 61.420 61.300 -0.088 0.000 1.351 12 I CB 0.687 38.629 38.000 -0.097 0.000 1.410 12 I HN 0.722 nan 8.210 nan 0.000 0.505 13 L N 3.962 125.171 121.223 -0.024 0.000 2.354 13 L HA 0.124 4.464 4.340 0.000 0.000 0.212 13 L C 0.861 177.739 176.870 0.013 0.000 1.091 13 L CA 0.650 55.497 54.840 0.011 0.000 0.828 13 L CB 0.059 42.139 42.059 0.034 0.000 0.973 13 L HN 0.641 nan 8.230 nan 0.000 0.461 14 S N -1.097 114.608 115.700 0.008 0.000 2.542 14 S HA 0.293 4.763 4.470 0.000 0.000 0.276 14 S C -1.501 173.118 174.600 0.032 0.000 1.148 14 S CA -0.596 57.625 58.200 0.035 0.000 0.886 14 S CB 1.587 64.832 63.200 0.075 0.000 1.109 14 S HN 0.135 nan 8.310 nan 0.000 0.458 15 D N 2.610 123.029 120.400 0.031 0.000 2.940 15 D HA 0.246 4.886 4.640 0.000 0.000 0.366 15 D C 0.684 177.002 176.300 0.029 0.000 1.446 15 D CA -0.194 53.817 54.000 0.019 0.000 0.780 15 D CB 0.087 40.875 40.800 -0.020 0.000 1.206 15 D HN 0.511 nan 8.370 nan 0.000 0.454 16 N N -0.575 118.168 118.700 0.072 0.000 2.080 16 N HA -0.150 4.590 4.740 0.000 0.000 0.189 16 N C 0.840 176.413 175.510 0.105 0.000 1.036 16 N CA 1.679 54.779 53.050 0.084 0.000 0.846 16 N CB 0.207 38.758 38.487 0.107 0.000 1.015 16 N HN 0.298 nan 8.380 nan 0.000 0.423 17 Y N -2.033 118.217 120.300 -0.083 0.000 3.260 17 Y HA 0.387 4.938 4.550 0.000 0.000 0.202 17 Y C -0.574 175.118 175.900 -0.347 0.000 0.962 17 Y CA -0.505 57.426 58.100 -0.282 0.000 1.582 17 Y CB 0.322 38.530 38.460 -0.419 0.000 1.478 17 Y HN -0.143 nan 8.280 nan 0.000 0.384 18 F N 0.920 120.997 119.950 0.212 0.000 2.403 18 F HA 0.482 5.009 4.527 0.000 0.000 0.326 18 F C 0.220 176.069 175.800 0.083 0.000 1.081 18 F CA -0.741 57.291 58.000 0.055 0.000 1.041 18 F CB 1.483 40.464 39.000 -0.032 0.000 1.234 18 F HN -0.293 nan 8.300 nan 0.000 0.503 19 T N 3.290 117.972 114.554 0.215 0.000 2.767 19 T HA 0.419 4.769 4.350 0.000 0.000 0.284 19 T C -1.009 173.825 174.700 0.224 0.000 0.973 19 T CA -0.420 61.756 62.100 0.128 0.000 0.996 19 T CB 1.143 70.019 68.868 0.013 0.000 0.927 19 T HN 0.290 nan 8.240 nan 0.000 0.456 20 L N 5.258 126.602 121.223 0.201 0.000 2.280 20 L HA 0.431 4.771 4.340 0.000 0.000 0.287 20 L C -0.377 176.544 176.870 0.086 0.000 1.023 20 L CA -0.220 54.798 54.840 0.297 0.000 0.819 20 L CB 0.353 42.566 42.059 0.256 0.000 1.212 20 L HN 0.677 nan 8.230 nan 0.000 0.420 21 H N 3.558 122.713 119.070 0.140 0.000 2.615 21 H HA 0.352 4.908 4.556 0.000 0.000 0.346 21 H C -0.835 174.547 175.328 0.090 0.000 1.200 21 H CA -0.854 55.254 56.048 0.099 0.000 1.264 21 H CB 1.923 31.735 29.762 0.084 0.000 1.699 21 H HN 0.603 nan 8.280 nan 0.000 0.567 22 N N 1.578 120.407 118.700 0.215 0.000 2.576 22 N HA 0.251 4.991 4.740 0.000 0.000 0.269 22 N C -1.263 174.337 175.510 0.150 0.000 1.058 22 N CA -0.258 52.879 53.050 0.146 0.000 0.860 22 N CB 0.889 39.433 38.487 0.095 0.000 1.249 22 N HN 0.364 nan 8.380 nan 0.000 0.525 23 I N 2.374 123.040 120.570 0.160 0.000 2.331 23 I HA 0.210 4.380 4.170 0.000 0.000 0.292 23 I C 0.072 176.306 176.117 0.195 0.000 0.998 23 I CA -0.312 61.091 61.300 0.171 0.000 1.267 23 I CB 1.722 39.818 38.000 0.160 0.000 1.386 23 I HN 0.319 nan 8.210 nan 0.000 0.476 24 T N 6.399 121.045 114.554 0.154 0.000 2.771 24 T HA 0.564 4.914 4.350 0.000 0.000 0.281 24 T C -0.895 173.905 174.700 0.168 0.000 0.982 24 T CA -0.365 61.786 62.100 0.084 0.000 0.978 24 T CB 0.691 69.581 68.868 0.036 0.000 0.930 24 T HN 0.474 nan 8.240 nan 0.000 0.447 25 Y N -0.197 120.141 120.300 0.062 0.000 2.571 25 Y HA 0.762 5.312 4.550 0.000 0.000 0.341 25 Y C -1.458 174.495 175.900 0.088 0.000 1.076 25 Y CA -1.586 56.551 58.100 0.061 0.000 1.029 25 Y CB 1.002 39.492 38.460 0.050 0.000 1.308 25 Y HN 0.335 nan 8.280 nan 0.000 0.461 26 D N 2.225 122.764 120.400 0.230 0.000 2.185 26 D HA 0.654 5.294 4.640 0.000 0.000 0.247 26 D C -1.125 175.318 176.300 0.237 0.000 1.027 26 D CA -0.225 53.864 54.000 0.147 0.000 0.861 26 D CB 1.954 42.798 40.800 0.072 0.000 1.202 26 D HN 0.653 nan 8.370 nan 0.000 0.453 27 L N 1.621 122.968 121.223 0.207 0.000 2.376 27 L HA 0.414 4.754 4.340 0.000 0.000 0.275 27 L C -0.193 176.745 176.870 0.112 0.000 0.987 27 L CA -0.739 54.216 54.840 0.191 0.000 0.828 27 L CB 2.081 44.299 42.059 0.265 0.000 1.249 27 L HN 0.246 nan 8.230 nan 0.000 0.409 28 T N 2.670 117.271 114.554 0.077 0.000 2.889 28 T HA 0.469 4.819 4.350 0.000 0.000 0.291 28 T C 0.290 175.018 174.700 0.046 0.000 0.995 28 T CA -0.441 61.689 62.100 0.050 0.000 1.092 28 T CB 1.408 70.297 68.868 0.036 0.000 0.954 28 T HN 0.474 nan 8.240 nan 0.000 0.506 29 R N 0.955 121.476 120.500 0.036 0.000 2.730 29 R HA 0.573 4.913 4.340 0.000 0.000 0.228 29 R C 1.764 178.077 176.300 0.020 0.000 1.312 29 R CA -0.742 55.377 56.100 0.031 0.000 1.093 29 R CB 0.114 30.432 30.300 0.030 0.000 1.583 29 R HN 0.563 nan 8.270 nan 0.000 0.535 30 K N 0.811 121.221 120.400 0.017 0.000 2.442 30 K HA -0.093 4.227 4.320 0.000 0.000 0.198 30 K C 0.768 177.374 176.600 0.010 0.000 1.042 30 K CA 2.029 58.323 56.287 0.012 0.000 0.958 30 K CB -0.629 31.877 32.500 0.010 0.000 0.766 30 K HN 0.672 nan 8.250 nan 0.000 0.474 31 D N -3.339 117.067 120.400 0.010 0.000 2.407 31 D HA 0.218 4.858 4.640 0.000 0.000 0.208 31 D C 1.209 177.513 176.300 0.008 0.000 1.083 31 D CA 0.654 54.659 54.000 0.008 0.000 0.844 31 D CB 0.324 41.128 40.800 0.006 0.000 0.967 31 D HN 0.518 nan 8.370 nan 0.000 0.506 32 G N 0.410 109.216 108.800 0.010 0.000 2.195 32 G HA2 -0.272 3.688 3.960 0.000 0.000 0.224 32 G HA3 -0.272 3.688 3.960 0.000 0.000 0.224 32 G C -0.028 174.878 174.900 0.009 0.000 0.990 32 G CA -0.261 44.845 45.100 0.010 0.000 0.639 32 G HN 0.348 nan 8.290 nan 0.000 0.514 33 E N 0.585 120.791 120.200 0.009 0.000 2.417 33 E HA 0.345 4.696 4.350 0.000 0.000 0.261 33 E C 0.018 176.624 176.600 0.011 0.000 1.000 33 E CA 0.059 56.463 56.400 0.006 0.000 0.919 33 E CB 1.259 30.962 29.700 0.005 0.000 0.955 33 E HN 0.149 nan 8.360 nan 0.000 0.455 34 V N 6.406 126.322 119.914 0.003 0.000 2.370 34 V HA 0.339 4.459 4.120 0.000 0.000 0.279 34 V C 0.134 176.214 176.094 -0.022 0.000 1.029 34 V CA -0.378 61.925 62.300 0.004 0.000 0.870 34 V CB 0.901 32.726 31.823 0.004 0.000 0.984 34 V HN 0.513 nan 8.190 nan 0.000 0.451 35 I N 5.928 126.482 120.570 -0.026 0.000 2.465 35 I HA 0.587 4.757 4.170 0.000 0.000 0.291 35 I C 0.057 176.042 176.117 -0.221 0.000 1.014 35 I CA -0.743 60.483 61.300 -0.123 0.000 1.093 35 I CB 2.026 39.963 38.000 -0.105 0.000 1.267 35 I HN 0.686 nan 8.210 nan 0.000 0.431 36 R N 4.256 124.554 120.500 -0.337 0.000 2.668 36 R HA 0.723 5.063 4.340 0.000 0.000 0.279 36 R C -1.417 174.471 176.300 -0.686 0.000 0.976 36 R CA -0.621 55.256 56.100 -0.372 0.000 0.978 36 R CB 1.465 31.648 30.300 -0.195 0.000 1.133 36 R HN 0.549 nan 8.270 nan 0.000 0.484 37 H N 0.083 118.842 119.070 -0.519 0.000 2.834 37 H HA 0.528 5.084 4.556 0.000 0.000 0.369 37 H C -0.998 174.031 175.328 -0.499 0.000 1.174 37 H CA -1.069 54.651 56.048 -0.547 0.000 1.165 37 H CB 2.094 31.421 29.762 -0.725 0.000 1.820 37 H HN 0.456 nan 8.280 nan 0.000 0.558 38 K N 1.614 121.943 120.400 -0.118 0.000 2.482 38 K HA 0.622 4.942 4.320 0.000 0.000 0.251 38 K C -0.914 175.715 176.600 0.048 0.000 0.936 38 K CA -0.773 55.497 56.287 -0.028 0.000 0.791 38 K CB 2.709 35.199 32.500 -0.017 0.000 1.213 38 K HN 0.458 nan 8.250 nan 0.000 0.428 39 R N 1.366 121.933 120.500 0.111 0.000 2.584 39 R HA 0.179 4.519 4.340 0.000 0.000 0.276 39 R C -1.115 175.257 176.300 0.119 0.000 1.046 39 R CA -0.801 55.371 56.100 0.119 0.000 0.906 39 R CB 2.475 32.872 30.300 0.162 0.000 1.215 39 R HN 0.564 nan 8.270 nan 0.000 0.449 40 E N 1.423 121.682 120.200 0.098 0.000 2.360 40 E HA 0.236 4.586 4.350 0.000 0.000 0.269 40 E C -0.938 175.739 176.600 0.129 0.000 1.022 40 E CA -0.073 56.395 56.400 0.113 0.000 0.887 40 E CB 1.319 31.070 29.700 0.084 0.000 0.990 40 E HN 0.115 nan 8.360 nan 0.000 0.426 41 V N 4.670 124.688 119.914 0.174 0.000 2.482 41 V HA 0.108 4.228 4.120 0.000 0.000 0.295 41 V C -1.256 175.008 176.094 0.285 0.000 1.026 41 V CA -0.823 61.576 62.300 0.165 0.000 0.856 41 V CB 1.041 32.906 31.823 0.071 0.000 1.001 41 V HN 0.568 nan 8.190 nan 0.000 0.424 42 Y N 4.055 124.416 120.300 0.101 0.000 2.341 42 Y HA 0.597 5.147 4.550 0.000 0.000 0.340 42 Y C -0.198 175.760 175.900 0.096 0.000 0.997 42 Y CA -1.108 57.063 58.100 0.118 0.000 1.149 42 Y CB 1.238 39.743 38.460 0.075 0.000 1.171 42 Y HN 0.714 nan 8.280 nan 0.000 0.494 43 D N 5.969 126.296 120.400 -0.122 0.000 2.414 43 D HA 0.262 4.903 4.640 0.000 0.000 0.232 43 D C -0.016 176.074 176.300 -0.350 0.000 1.070 43 D CA -0.583 53.318 54.000 -0.165 0.000 0.839 43 D CB 0.611 41.441 40.800 0.049 0.000 1.079 43 D HN 0.777 nan 8.370 nan 0.000 0.521 44 R N 2.941 123.144 120.500 -0.496 0.000 2.629 44 R HA 0.503 4.843 4.340 0.000 0.000 0.386 44 R C 0.764 176.864 176.300 -0.332 0.000 1.071 44 R CA -0.226 55.443 56.100 -0.718 0.000 1.104 44 R CB 0.033 29.406 30.300 -1.545 0.000 1.370 44 R HN 0.446 nan 8.270 nan 0.000 0.574 45 G N 1.475 110.197 108.800 -0.129 0.000 2.828 45 G HA2 -0.254 3.706 3.960 0.000 0.000 0.463 45 G HA3 -0.254 3.706 3.960 0.000 0.000 0.463 45 G C -1.236 173.634 174.900 -0.049 0.000 1.394 45 G CA -0.558 44.520 45.100 -0.035 0.000 0.862 45 G HN 0.353 nan 8.290 nan 0.000 0.540 46 N N -0.089 118.615 118.700 0.006 0.000 2.483 46 N HA 0.781 5.521 4.740 0.000 0.000 0.285 46 N C 0.555 176.090 175.510 0.041 0.000 1.210 46 N CA 0.306 53.368 53.050 0.021 0.000 0.931 46 N CB 1.722 40.251 38.487 0.070 0.000 1.220 46 N HN 1.257 nan 8.380 nan 0.000 0.542 47 G N -1.388 107.442 108.800 0.051 0.000 2.921 47 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 47 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 47 G C -1.798 173.159 174.900 0.096 0.000 1.370 47 G CA -0.536 44.595 45.100 0.051 0.000 0.847 47 G HN 0.662 nan 8.290 nan 0.000 0.532 48 A N -1.203 121.646 122.820 0.048 0.000 2.539 48 A HA 0.893 5.213 4.320 0.000 0.000 0.296 48 A C -0.618 176.949 177.584 -0.028 0.000 1.073 48 A CA -0.218 51.865 52.037 0.077 0.000 0.700 48 A CB 1.941 21.048 19.000 0.179 0.000 1.296 48 A HN 1.338 nan 8.150 nan 0.000 0.405 49 T N 0.369 114.873 114.554 -0.084 0.000 2.883 49 T HA 0.736 5.086 4.350 0.000 0.000 0.301 49 T C -1.562 173.142 174.700 0.007 0.000 1.158 49 T CA -0.349 61.681 62.100 -0.115 0.000 1.007 49 T CB 0.991 69.683 68.868 -0.293 0.000 1.186 49 T HN 1.168 nan 8.240 nan 0.000 0.499 50 I N 3.135 123.724 120.570 0.032 0.000 2.722 50 I HA 0.564 4.734 4.170 0.000 0.000 0.292 50 I C -1.982 174.186 176.117 0.085 0.000 1.267 50 I CA -1.090 60.271 61.300 0.101 0.000 1.036 50 I CB 1.829 39.880 38.000 0.086 0.000 1.281 50 I HN 0.612 nan 8.210 nan 0.000 0.423 51 L N 8.086 129.387 121.223 0.129 0.000 2.264 51 L HA 0.543 4.883 4.340 0.000 0.000 0.289 51 L C -1.283 175.696 176.870 0.181 0.000 1.044 51 L CA -0.123 54.800 54.840 0.139 0.000 0.807 51 L CB 1.083 43.239 42.059 0.162 0.000 1.192 51 L HN 0.455 nan 8.230 nan 0.000 0.425 52 L N 6.785 128.070 121.223 0.104 0.000 2.292 52 L HA 0.454 4.794 4.340 0.000 0.000 0.284 52 L C -0.736 176.305 176.870 0.284 0.000 1.065 52 L CA -0.701 54.202 54.840 0.104 0.000 0.806 52 L CB 0.758 42.691 42.059 -0.210 0.000 1.175 52 L HN 0.694 nan 8.230 nan 0.000 0.431 53 Y N 1.335 121.773 120.300 0.230 0.000 2.609 53 Y HA 0.590 5.141 4.550 0.000 0.000 0.342 53 Y C -1.000 174.836 175.900 -0.105 0.000 1.058 53 Y CA -1.242 56.934 58.100 0.127 0.000 1.055 53 Y CB 1.693 40.095 38.460 -0.097 0.000 1.292 53 Y HN 0.447 nan 8.280 nan 0.000 0.476 54 N N 0.741 119.349 118.700 -0.153 0.000 2.480 54 N HA 0.192 4.932 4.740 0.000 0.000 0.289 54 N C -0.397 175.037 175.510 -0.127 0.000 1.073 54 N CA -0.201 52.578 53.050 -0.452 0.000 0.885 54 N CB 2.297 40.327 38.487 -0.762 0.000 1.421 54 N HN 0.942 nan 8.380 nan 0.000 0.503 55 T N 1.951 116.453 114.554 -0.088 0.000 2.867 55 T HA -0.134 4.216 4.350 0.000 0.000 0.268 55 T C 1.674 176.360 174.700 -0.024 0.000 1.057 55 T CA 1.150 63.251 62.100 0.001 0.000 1.136 55 T CB 0.208 69.087 68.868 0.019 0.000 0.874 55 T HN 0.437 nan 8.240 nan 0.000 0.466 56 K N 2.415 122.774 120.400 -0.069 0.000 1.978 56 K HA -0.104 4.216 4.320 0.000 0.000 0.214 56 K C 1.954 178.543 176.600 -0.018 0.000 1.049 56 K CA 1.538 57.797 56.287 -0.046 0.000 0.939 56 K CB -0.165 32.294 32.500 -0.068 0.000 0.721 56 K HN 0.448 nan 8.250 nan 0.000 0.441 57 K N 0.137 120.523 120.400 -0.022 0.000 2.417 57 K HA 0.132 4.452 4.320 0.000 0.000 0.196 57 K C -0.395 176.238 176.600 0.053 0.000 1.023 57 K CA -0.108 56.192 56.287 0.020 0.000 1.122 57 K CB 0.394 32.913 32.500 0.032 0.000 0.850 57 K HN -0.089 nan 8.250 nan 0.000 0.521 58 K N 1.508 121.939 120.400 0.051 0.000 3.257 58 K HA -0.131 4.189 4.320 0.000 0.000 0.270 58 K C -0.483 176.214 176.600 0.161 0.000 0.984 58 K CA 1.526 57.875 56.287 0.104 0.000 0.739 58 K CB -2.691 29.885 32.500 0.127 0.000 1.351 58 K HN 0.785 nan 8.250 nan 0.000 0.463 59 T N -3.434 111.208 114.554 0.146 0.000 2.926 59 T HA 0.820 5.171 4.350 0.000 0.000 0.289 59 T C 0.266 175.125 174.700 0.266 0.000 1.054 59 T CA -0.389 61.839 62.100 0.213 0.000 1.015 59 T CB 2.788 71.784 68.868 0.213 0.000 1.167 59 T HN 0.328 nan 8.240 nan 0.000 0.526 60 V N -1.705 118.364 119.914 0.258 0.000 3.007 60 V HA 0.875 4.995 4.120 0.000 0.000 0.311 60 V C -0.927 175.202 176.094 0.058 0.000 1.120 60 V CA -1.073 61.362 62.300 0.224 0.000 0.980 60 V CB 1.732 33.693 31.823 0.231 0.000 1.033 60 V HN 0.861 nan 8.190 nan 0.000 0.429 61 V N 4.651 124.489 119.914 -0.127 0.000 2.370 61 V HA 0.603 4.723 4.120 0.000 0.000 0.283 61 V C -0.053 175.974 176.094 -0.111 0.000 1.023 61 V CA -0.172 61.967 62.300 -0.269 0.000 0.857 61 V CB 1.009 32.388 31.823 -0.740 0.000 0.985 61 V HN 0.817 nan 8.190 nan 0.000 0.443 62 L N 5.366 126.565 121.223 -0.040 0.000 2.230 62 L HA 0.738 5.078 4.340 0.000 0.000 0.255 62 L C -0.419 176.455 176.870 0.007 0.000 1.039 62 L CA -0.929 53.913 54.840 0.003 0.000 0.846 62 L CB 2.266 44.348 42.059 0.039 0.000 1.419 62 L HN 0.623 nan 8.230 nan 0.000 0.435 63 I N -1.342 119.239 120.570 0.019 0.000 3.108 63 I HA 0.732 4.902 4.170 0.000 0.000 0.312 63 I C -0.976 175.159 176.117 0.030 0.000 1.095 63 I CA -0.893 60.421 61.300 0.024 0.000 1.000 63 I CB 2.389 40.402 38.000 0.022 0.000 1.229 63 I HN 0.572 nan 8.210 nan 0.000 0.454 64 R N 2.422 122.941 120.500 0.033 0.000 2.564 64 R HA 0.552 4.892 4.340 0.000 0.000 0.284 64 R C -1.723 174.603 176.300 0.044 0.000 1.031 64 R CA -0.328 55.795 56.100 0.038 0.000 0.904 64 R CB 2.013 32.337 30.300 0.041 0.000 1.199 64 R HN 0.975 nan 8.270 nan 0.000 0.443 65 Q N 3.268 123.098 119.800 0.050 0.000 2.685 65 Q HA 0.280 4.620 4.340 0.000 0.000 0.301 65 Q C -1.653 174.407 176.000 0.100 0.000 0.924 65 Q CA -0.908 54.940 55.803 0.074 0.000 0.755 65 Q CB 1.266 30.039 28.738 0.059 0.000 1.470 65 Q HN 0.430 nan 8.270 nan 0.000 0.434 66 F N 1.569 121.501 119.950 -0.030 0.000 2.427 66 F HA 0.474 5.001 4.527 0.000 0.000 0.352 66 F C -0.578 175.206 175.800 -0.027 0.000 1.100 66 F CA -0.337 57.632 58.000 -0.052 0.000 1.191 66 F CB 0.840 39.773 39.000 -0.113 0.000 1.128 66 F HN 0.366 nan 8.300 nan 0.000 0.533 67 R N 6.550 126.613 120.500 -0.728 0.000 2.412 67 R HA 0.224 4.564 4.340 0.000 0.000 0.304 67 R C 0.784 176.696 176.300 -0.647 0.000 1.066 67 R CA -0.185 55.632 56.100 -0.471 0.000 0.923 67 R CB 0.938 31.108 30.300 -0.216 0.000 1.156 67 R HN 0.714 nan 8.270 nan 0.000 0.513 68 V N 0.582 120.222 119.914 -0.458 0.000 2.392 68 V HA -0.205 3.916 4.120 0.000 0.000 0.249 68 V C 2.061 178.181 176.094 0.043 0.000 1.059 68 V CA 2.016 64.247 62.300 -0.115 0.000 1.051 68 V CB -0.779 31.142 31.823 0.162 0.000 0.658 68 V HN 0.572 nan 8.190 nan 0.000 0.455 69 A N 1.623 124.443 122.820 0.001 0.000 1.940 69 A HA -0.203 4.117 4.320 0.000 0.000 0.219 69 A C 2.528 180.121 177.584 0.016 0.000 1.176 69 A CA 2.951 55.004 52.037 0.026 0.000 0.631 69 A CB -1.186 17.827 19.000 0.021 0.000 0.814 69 A HN 0.823 nan 8.150 nan 0.000 0.446 70 T N -5.409 109.136 114.554 -0.016 0.000 2.978 70 T HA -0.148 4.203 4.350 0.000 0.000 0.262 70 T C 1.619 176.350 174.700 0.053 0.000 1.063 70 T CA 1.217 63.316 62.100 -0.002 0.000 1.140 70 T CB -0.443 68.409 68.868 -0.028 0.000 0.886 70 T HN 0.541 nan 8.240 nan 0.000 0.470 71 W N 3.080 124.279 121.300 -0.169 0.000 2.338 71 W HA -0.106 4.555 4.660 0.000 0.000 0.304 71 W C 2.054 178.565 176.519 -0.014 0.000 1.212 71 W CA 1.865 59.158 57.345 -0.086 0.000 1.264 71 W CB -0.570 28.842 29.460 -0.081 0.000 1.142 71 W HN 0.243 nan 8.180 nan 0.000 0.512 72 V N 0.510 120.439 119.914 0.026 0.000 3.636 72 V HA 0.119 4.239 4.120 0.000 0.000 0.279 72 V C 0.153 176.188 176.094 -0.099 0.000 1.263 72 V CA 1.420 63.641 62.300 -0.132 0.000 1.182 72 V CB -1.130 30.678 31.823 -0.024 0.000 0.955 72 V HN 0.311 nan 8.190 nan 0.000 0.443 73 N N 0.431 119.092 118.700 -0.065 0.000 2.664 73 N HA 0.473 5.213 4.740 0.000 0.000 0.287 73 N C 0.753 176.240 175.510 -0.037 0.000 1.869 73 N CA 0.594 53.615 53.050 -0.048 0.000 0.832 73 N CB 0.738 39.211 38.487 -0.023 0.000 1.293 73 N HN 0.460 nan 8.380 nan 0.000 0.498 74 G N 0.919 109.686 108.800 -0.056 0.000 2.258 74 G HA2 -0.285 3.675 3.960 0.000 0.000 0.233 74 G HA3 -0.285 3.675 3.960 0.000 0.000 0.233 74 G C 0.123 175.020 174.900 -0.005 0.000 1.006 74 G CA -0.097 44.984 45.100 -0.032 0.000 0.620 74 G HN 0.535 nan 8.290 nan 0.000 0.511 75 N N 1.509 120.219 118.700 0.017 0.000 2.602 75 N HA 0.371 5.112 4.740 0.000 0.000 0.238 75 N C 1.147 176.743 175.510 0.143 0.000 1.084 75 N CA 0.608 53.700 53.050 0.069 0.000 0.952 75 N CB 0.601 39.130 38.487 0.069 0.000 1.244 75 N HN 0.555 nan 8.380 nan 0.000 0.512 76 E N 1.550 121.816 120.200 0.111 0.000 2.086 76 E HA -0.287 4.063 4.350 0.000 0.000 0.205 76 E C 1.074 177.871 176.600 0.327 0.000 1.027 76 E CA 1.983 58.474 56.400 0.152 0.000 0.830 76 E CB 0.113 29.871 29.700 0.098 0.000 0.751 76 E HN 0.638 nan 8.360 nan 0.000 0.456 77 S N -1.655 114.213 115.700 0.279 0.000 2.501 77 S HA 0.153 4.623 4.470 0.000 0.000 0.220 77 S C 1.678 176.519 174.600 0.402 0.000 0.997 77 S CA 0.824 59.206 58.200 0.303 0.000 0.919 77 S CB 0.485 63.794 63.200 0.182 0.000 0.778 77 S HN 0.624 nan 8.310 nan 0.000 0.523 78 G N 0.505 109.524 108.800 0.366 0.000 2.234 78 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 78 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 78 G C 0.026 174.884 174.900 -0.070 0.000 0.987 78 G CA 0.278 45.437 45.100 0.099 0.000 0.625 78 G HN 0.552 nan 8.290 nan 0.000 0.532 79 Q N -0.245 119.626 119.800 0.118 0.000 2.332 79 Q HA 0.634 4.974 4.340 0.000 0.000 0.263 79 Q C -0.333 175.688 176.000 0.035 0.000 0.979 79 Q CA 0.029 55.886 55.803 0.089 0.000 0.885 79 Q CB 1.781 30.587 28.738 0.113 0.000 1.218 79 Q HN 0.478 nan 8.270 nan 0.000 0.405 80 L N 3.190 124.424 121.223 0.018 0.000 2.436 80 L HA 0.486 4.826 4.340 0.000 0.000 0.268 80 L C -1.096 175.789 176.870 0.025 0.000 0.974 80 L CA -0.278 54.570 54.840 0.014 0.000 0.826 80 L CB 1.837 43.890 42.059 -0.010 0.000 1.291 80 L HN 0.562 nan 8.230 nan 0.000 0.406 81 I N 4.058 124.647 120.570 0.031 0.000 2.342 81 I HA 0.385 4.556 4.170 0.000 0.000 0.291 81 I C -0.207 175.932 176.117 0.037 0.000 1.010 81 I CA -0.126 61.195 61.300 0.036 0.000 1.308 81 I CB 0.914 38.938 38.000 0.040 0.000 1.400 81 I HN 0.641 nan 8.210 nan 0.000 0.488 82 E N 3.401 123.623 120.200 0.036 0.000 2.456 82 E HA 0.384 4.734 4.350 0.000 0.000 0.276 82 E C -1.112 175.511 176.600 0.039 0.000 0.981 82 E CA -0.945 55.478 56.400 0.039 0.000 0.814 82 E CB 1.886 31.602 29.700 0.027 0.000 1.382 82 E HN 0.589 nan 8.360 nan 0.000 0.459 83 S N -0.390 115.336 115.700 0.043 0.000 2.584 83 S HA 0.210 4.680 4.470 0.000 0.000 0.273 83 S C 0.506 175.114 174.600 0.014 0.000 1.311 83 S CA -1.013 57.211 58.200 0.039 0.000 1.034 83 S CB 0.967 64.203 63.200 0.060 0.000 0.939 83 S HN 0.713 nan 8.310 nan 0.000 0.513 84 C N 2.753 122.057 119.300 0.008 0.000 2.550 84 C HA 0.467 4.927 4.460 0.000 0.000 0.406 84 C C 0.539 175.523 174.990 -0.011 0.000 1.366 84 C CA 0.750 59.767 59.018 -0.000 0.000 1.712 84 C CB -1.745 25.993 27.740 -0.004 0.000 2.613 84 C HN 1.324 nan 8.230 nan 0.000 0.608 85 A N 4.035 126.848 122.820 -0.011 0.000 2.567 85 A HA 0.901 5.222 4.320 0.000 0.000 0.291 85 A C -0.441 177.139 177.584 -0.006 0.000 1.048 85 A CA 0.102 52.127 52.037 -0.021 0.000 0.661 85 A CB 0.666 19.639 19.000 -0.046 0.000 1.288 85 A HN 2.287 nan 8.150 nan 0.000 0.424 86 G N -0.640 108.158 108.800 -0.004 0.000 2.601 86 G HA2 0.589 4.549 3.960 0.000 0.000 0.291 86 G HA3 0.589 4.549 3.960 0.000 0.000 0.291 86 G C -1.424 173.489 174.900 0.021 0.000 1.456 86 G CA -0.773 44.335 45.100 0.015 0.000 0.804 86 G HN 0.858 nan 8.290 nan 0.000 0.499 87 L N 1.349 122.598 121.223 0.043 0.000 2.397 87 L HA 0.231 4.571 4.340 0.000 0.000 0.271 87 L C 1.863 178.761 176.870 0.046 0.000 1.148 87 L CA -0.680 54.190 54.840 0.050 0.000 0.825 87 L CB 1.005 43.121 42.059 0.095 0.000 1.117 87 L HN 0.523 nan 8.230 nan 0.000 0.456 88 L N 1.116 122.364 121.223 0.042 0.000 2.043 88 L HA -0.213 4.127 4.340 0.000 0.000 0.212 88 L C 0.367 177.252 176.870 0.026 0.000 1.075 88 L CA 0.918 55.774 54.840 0.027 0.000 0.752 88 L CB -0.439 41.638 42.059 0.030 0.000 0.891 88 L HN 0.763 nan 8.230 nan 0.000 0.432 89 D N -0.020 120.407 120.400 0.044 0.000 2.705 89 D HA -0.244 4.396 4.640 0.000 0.000 0.240 89 D C 0.698 177.010 176.300 0.021 0.000 1.137 89 D CA 1.037 55.062 54.000 0.041 0.000 0.677 89 D CB -1.230 39.596 40.800 0.043 0.000 1.049 89 D HN 0.523 nan 8.370 nan 0.000 0.427 90 N N -1.203 117.508 118.700 0.018 0.000 2.900 90 N HA -0.220 4.520 4.740 0.000 0.000 0.240 90 N C -0.624 174.885 175.510 -0.002 0.000 0.953 90 N CA 1.710 54.765 53.050 0.008 0.000 0.950 90 N CB -0.187 38.303 38.487 0.005 0.000 1.102 90 N HN 0.471 nan 8.380 nan 0.000 0.593 91 D N 0.467 120.864 120.400 -0.006 0.000 2.340 91 D HA 0.196 4.836 4.640 0.000 0.000 0.251 91 D C -0.024 176.254 176.300 -0.037 0.000 1.080 91 D CA -0.091 53.897 54.000 -0.021 0.000 0.971 91 D CB 0.661 41.447 40.800 -0.024 0.000 1.137 91 D HN 0.111 nan 8.370 nan 0.000 0.475 92 E N 1.063 121.233 120.200 -0.050 0.000 2.366 92 E HA 0.118 4.468 4.350 0.000 0.000 0.266 92 E C -1.576 174.963 176.600 -0.102 0.000 1.051 92 E CA -1.542 54.815 56.400 -0.072 0.000 0.884 92 E CB 0.787 30.451 29.700 -0.059 0.000 1.006 92 E HN 0.154 nan 8.360 nan 0.000 0.417 93 P HA -0.204 nan 4.420 nan 0.000 0.215 93 P C 0.749 177.946 177.300 -0.170 0.000 1.163 93 P CA 1.519 64.531 63.100 -0.145 0.000 0.894 93 P CB 0.363 31.899 31.700 -0.273 0.000 0.791 94 E N -0.844 119.248 120.200 -0.180 0.000 2.085 94 E HA -0.130 4.220 4.350 0.000 0.000 0.194 94 E C 2.009 178.462 176.600 -0.246 0.000 0.994 94 E CA 1.006 57.217 56.400 -0.314 0.000 0.801 94 E CB -1.342 28.261 29.700 -0.163 0.000 0.743 94 E HN 0.051 nan 8.360 nan 0.000 0.453 95 V N 0.468 120.292 119.914 -0.150 0.000 2.307 95 V HA -0.292 3.828 4.120 0.000 0.000 0.245 95 V C 2.481 178.508 176.094 -0.112 0.000 1.045 95 V CA 1.664 63.897 62.300 -0.111 0.000 1.024 95 V CB -0.641 31.138 31.823 -0.073 0.000 0.651 95 V HN 0.561 nan 8.190 nan 0.000 0.449 96 C N 0.091 119.327 119.300 -0.106 0.000 2.413 96 C HA -0.186 4.274 4.460 0.000 0.000 0.276 96 C C 2.579 177.506 174.990 -0.106 0.000 1.236 96 C CA 1.336 60.305 59.018 -0.081 0.000 1.735 96 C CB -0.955 26.752 27.740 -0.055 0.000 2.031 96 C HN 0.548 nan 8.230 nan 0.000 0.474 97 I N 1.127 121.587 120.570 -0.184 0.000 2.286 97 I HA -0.115 4.055 4.170 0.000 0.000 0.248 97 I C 2.736 178.748 176.117 -0.175 0.000 1.115 97 I CA 1.561 62.731 61.300 -0.217 0.000 1.392 97 I CB -0.675 37.035 38.000 -0.482 0.000 1.065 97 I HN 0.331 nan 8.210 nan 0.000 0.418 98 R N 0.105 120.499 120.500 -0.177 0.000 2.073 98 R HA -0.159 4.181 4.340 0.000 0.000 0.234 98 R C 2.280 178.538 176.300 -0.072 0.000 1.134 98 R CA 1.593 57.622 56.100 -0.118 0.000 0.952 98 R CB -0.296 29.939 30.300 -0.109 0.000 0.850 98 R HN 0.349 nan 8.270 nan 0.000 0.433 99 K N 0.318 120.679 120.400 -0.065 0.000 2.026 99 K HA -0.143 4.177 4.320 0.000 0.000 0.208 99 K C 2.039 178.621 176.600 -0.030 0.000 1.048 99 K CA 1.132 57.394 56.287 -0.040 0.000 0.929 99 K CB -0.026 32.453 32.500 -0.035 0.000 0.713 99 K HN 0.110 nan 8.250 nan 0.000 0.439 100 E N 0.782 120.961 120.200 -0.036 0.000 2.058 100 E HA -0.207 4.143 4.350 0.000 0.000 0.194 100 E C 2.115 178.706 176.600 -0.014 0.000 0.997 100 E CA 1.393 57.779 56.400 -0.022 0.000 0.801 100 E CB -0.331 29.353 29.700 -0.026 0.000 0.746 100 E HN 0.328 nan 8.360 nan 0.000 0.450 101 A N 1.276 124.083 122.820 -0.022 0.000 1.892 101 A HA -0.202 4.118 4.320 0.000 0.000 0.218 101 A C 2.381 179.978 177.584 0.021 0.000 1.188 101 A CA 1.533 53.569 52.037 -0.002 0.000 0.631 101 A CB -0.756 18.238 19.000 -0.010 0.000 0.822 101 A HN 0.189 nan 8.150 nan 0.000 0.447 102 I N -0.741 119.832 120.570 0.006 0.000 2.113 102 I HA -0.269 3.901 4.170 0.000 0.000 0.238 102 I C 2.572 178.688 176.117 -0.002 0.000 1.070 102 I CA 1.807 63.109 61.300 0.003 0.000 1.332 102 I CB -0.593 37.401 38.000 -0.010 0.000 1.044 102 I HN 0.424 nan 8.210 nan 0.000 0.402 103 E N 0.516 120.713 120.200 -0.005 0.000 2.097 103 E HA -0.264 4.086 4.350 0.000 0.000 0.196 103 E C 1.946 178.547 176.600 0.002 0.000 1.000 103 E CA 1.566 57.964 56.400 -0.004 0.000 0.804 103 E CB -0.045 29.653 29.700 -0.002 0.000 0.740 103 E HN 0.577 nan 8.360 nan 0.000 0.454 104 E N -1.004 119.202 120.200 0.009 0.000 2.364 104 E HA -0.024 4.326 4.350 0.000 0.000 0.196 104 E C 1.805 178.423 176.600 0.031 0.000 0.990 104 E CA 1.240 57.650 56.400 0.016 0.000 0.886 104 E CB 0.547 30.257 29.700 0.015 0.000 0.866 104 E HN 0.271 nan 8.360 nan 0.000 0.493 105 T N -3.958 110.627 114.554 0.052 0.000 2.955 105 T HA 0.309 4.659 4.350 0.000 0.000 0.251 105 T C 1.631 176.384 174.700 0.088 0.000 1.002 105 T CA 0.591 62.768 62.100 0.127 0.000 0.970 105 T CB 0.937 69.922 68.868 0.195 0.000 1.091 105 T HN 0.207 nan 8.240 nan 0.000 0.495 106 G N 0.780 109.579 108.800 -0.001 0.000 2.234 106 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 106 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 106 G C -0.113 174.667 174.900 -0.200 0.000 0.987 106 G CA 0.241 45.260 45.100 -0.135 0.000 0.625 106 G HN 0.663 nan 8.290 nan 0.000 0.532 107 Y N 0.884 121.155 120.300 -0.049 0.000 2.299 107 Y HA 0.583 5.133 4.550 0.000 0.000 0.326 107 Y C 0.743 176.633 175.900 -0.017 0.000 1.164 107 Y CA -0.398 57.686 58.100 -0.026 0.000 1.234 107 Y CB 1.120 39.547 38.460 -0.056 0.000 1.219 107 Y HN 0.185 nan 8.280 nan 0.000 0.497 108 E N 3.037 123.321 120.200 0.139 0.000 2.113 108 E HA 0.455 4.805 4.350 0.000 0.000 0.273 108 E C -1.312 175.333 176.600 0.075 0.000 0.924 108 E CA -0.832 55.610 56.400 0.071 0.000 0.764 108 E CB 0.924 30.642 29.700 0.029 0.000 1.104 108 E HN 0.543 nan 8.360 nan 0.000 0.406 109 V N 1.953 121.894 119.914 0.045 0.000 2.617 109 V HA 0.679 4.799 4.120 0.000 0.000 0.298 109 V C 0.734 176.824 176.094 -0.007 0.000 1.048 109 V CA 0.111 62.424 62.300 0.021 0.000 0.964 109 V CB 1.508 33.334 31.823 0.005 0.000 1.004 109 V HN 0.725 nan 8.190 nan 0.000 0.466 110 G N 2.519 111.311 108.800 -0.014 0.000 2.662 110 G HA2 0.178 4.138 3.960 0.000 0.000 0.207 110 G HA3 0.178 4.138 3.960 0.000 0.000 0.207 110 G C 0.249 175.137 174.900 -0.021 0.000 1.154 110 G CA -0.096 44.993 45.100 -0.019 0.000 0.837 110 G HN 0.731 nan 8.290 nan 0.000 0.580 111 E N 1.203 121.393 120.200 -0.017 0.000 2.042 111 E HA 0.408 4.758 4.350 0.000 0.000 0.260 111 E C -0.221 176.388 176.600 0.015 0.000 0.975 111 E CA -0.487 55.912 56.400 -0.001 0.000 0.799 111 E CB 1.718 31.422 29.700 0.006 0.000 1.131 111 E HN 0.257 nan 8.360 nan 0.000 0.423 112 V N 1.031 120.948 119.914 0.006 0.000 2.461 112 V HA 0.460 4.580 4.120 0.000 0.000 0.275 112 V C 0.130 176.297 176.094 0.121 0.000 1.047 112 V CA -0.788 61.532 62.300 0.032 0.000 0.955 112 V CB 1.326 33.087 31.823 -0.103 0.000 0.988 112 V HN 0.567 nan 8.190 nan 0.000 0.471 113 R N 3.978 124.591 120.500 0.189 0.000 2.532 113 R HA 0.517 4.857 4.340 0.000 0.000 0.295 113 R C -0.520 175.923 176.300 0.237 0.000 0.968 113 R CA -0.795 55.411 56.100 0.177 0.000 0.916 113 R CB 1.623 31.988 30.300 0.109 0.000 1.124 113 R HN 0.948 nan 8.270 nan 0.000 0.463 114 K N 4.525 124.992 120.400 0.111 0.000 2.156 114 K HA 0.235 4.555 4.320 0.000 0.000 0.271 114 K C 0.365 176.742 176.600 -0.373 0.000 0.995 114 K CA -0.462 55.669 56.287 -0.259 0.000 0.890 114 K CB 1.101 33.473 32.500 -0.215 0.000 1.073 114 K HN 0.627 nan 8.250 nan 0.000 0.454 115 L N 3.395 124.224 121.223 -0.656 0.000 2.349 115 L HA 0.301 4.641 4.340 0.000 0.000 0.200 115 L C -0.088 176.246 176.870 -0.893 0.000 1.064 115 L CA 0.014 54.251 54.840 -1.007 0.000 0.821 115 L CB -0.050 40.912 42.059 -1.828 0.000 1.027 115 L HN 0.645 nan 8.230 nan 0.000 0.476 116 F N -2.223 117.572 119.950 -0.259 0.000 3.031 116 F HA 0.432 4.959 4.527 0.000 0.000 0.326 116 F C -1.410 174.290 175.800 -0.167 0.000 1.143 116 F CA -1.983 55.891 58.000 -0.210 0.000 0.871 116 F CB 0.658 39.514 39.000 -0.241 0.000 1.377 116 F HN -0.237 nan 8.300 nan 0.000 0.462 117 E N 1.660 121.921 120.200 0.102 0.000 2.191 117 E HA 0.756 5.106 4.350 0.000 0.000 0.263 117 E C -1.480 174.996 176.600 -0.207 0.000 0.881 117 E CA -0.704 55.614 56.400 -0.137 0.000 0.757 117 E CB 2.522 32.032 29.700 -0.317 0.000 1.147 117 E HN 0.551 nan 8.360 nan 0.000 0.414 118 L N 2.626 123.748 121.223 -0.168 0.000 2.401 118 L HA 0.527 4.867 4.340 0.000 0.000 0.266 118 L C -0.661 176.073 176.870 -0.226 0.000 0.991 118 L CA -1.130 53.578 54.840 -0.220 0.000 0.818 118 L CB 1.020 42.958 42.059 -0.202 0.000 1.321 118 L HN 0.524 nan 8.230 nan 0.000 0.413 122 P HA -0.036 nan 4.420 nan 0.000 0.228 122 P C 1.646 178.914 177.300 -0.053 0.000 1.151 122 P CA 0.963 64.028 63.100 -0.058 0.000 0.770 122 P CB -0.182 31.453 31.700 -0.109 0.000 0.786 123 G N 0.596 109.386 108.800 -0.017 0.000 2.446 123 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 123 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 123 G C 1.309 176.213 174.900 0.007 0.000 1.168 123 G CA 1.094 46.189 45.100 -0.008 0.000 0.771 123 G HN 0.484 nan 8.290 nan 0.000 0.551 124 G N -1.510 107.307 108.800 0.028 0.000 5.070 124 G HA2 0.419 4.379 3.960 0.000 0.000 0.249 124 G HA3 0.419 4.379 3.960 0.000 0.000 0.249 124 G C -0.881 174.077 174.900 0.096 0.000 0.931 124 G CA 0.044 45.178 45.100 0.056 0.000 0.753 124 G HN 0.359 nan 8.290 nan 0.000 0.320 125 V N 1.504 121.465 119.914 0.078 0.000 2.577 125 V HA 0.335 4.455 4.120 0.000 0.000 0.303 125 V C 1.442 177.571 176.094 0.057 0.000 1.042 125 V CA 0.104 62.465 62.300 0.102 0.000 0.872 125 V CB 1.424 33.317 31.823 0.116 0.000 0.998 125 V HN 0.348 nan 8.190 nan 0.000 0.423 126 T N 0.012 114.587 114.554 0.035 0.000 2.915 126 T HA -0.087 4.263 4.350 0.000 0.000 0.269 126 T C 0.787 175.564 174.700 0.129 0.000 1.071 126 T CA 0.725 62.852 62.100 0.046 0.000 1.132 126 T CB -0.166 68.703 68.868 0.002 0.000 0.878 126 T HN 0.711 nan 8.240 nan 0.000 0.479 127 E N 1.086 121.320 120.200 0.057 0.000 3.379 127 E HA -0.060 4.290 4.350 0.000 0.000 0.257 127 E C -0.771 175.864 176.600 0.059 0.000 0.882 127 E CA -0.190 56.230 56.400 0.033 0.000 0.962 127 E CB -0.148 29.550 29.700 -0.004 0.000 0.900 127 E HN 0.435 nan 8.360 nan 0.000 0.560 128 L N 6.055 127.251 121.223 -0.045 0.000 2.329 128 L HA 0.556 4.896 4.340 0.000 0.000 0.279 128 L C -0.992 175.765 176.870 -0.188 0.000 1.014 128 L CA -0.476 54.213 54.840 -0.250 0.000 0.814 128 L CB 1.471 43.287 42.059 -0.406 0.000 1.257 128 L HN 0.486 nan 8.230 nan 0.000 0.424 129 I N 3.863 124.320 120.570 -0.189 0.000 2.436 129 I HA 0.303 4.473 4.170 0.000 0.000 0.289 129 I C -0.976 175.051 176.117 -0.151 0.000 1.010 129 I CA -0.699 60.519 61.300 -0.136 0.000 1.098 129 I CB 1.560 39.475 38.000 -0.142 0.000 1.266 129 I HN 0.640 nan 8.210 nan 0.000 0.434 130 H N 5.758 124.790 119.070 -0.063 0.000 2.620 130 H HA 0.361 4.917 4.556 0.000 0.000 0.313 130 H C -1.006 174.174 175.328 -0.245 0.000 1.075 130 H CA 0.082 56.082 56.048 -0.079 0.000 1.397 130 H CB 0.544 30.298 29.762 -0.013 0.000 1.446 130 H HN 0.252 nan 8.280 nan 0.000 0.493 131 F N 3.428 123.183 119.950 -0.324 0.000 2.404 131 F HA 0.426 4.954 4.527 0.000 0.000 0.339 131 F C -0.402 174.947 175.800 -0.752 0.000 1.105 131 F CA -0.431 57.354 58.000 -0.358 0.000 1.087 131 F CB 0.568 39.411 39.000 -0.261 0.000 1.143 131 F HN 0.392 nan 8.300 nan 0.000 0.491 132 F N 3.109 123.057 119.950 -0.004 0.000 2.626 132 F HA 0.705 5.232 4.527 0.000 0.000 0.311 132 F C -0.299 175.491 175.800 -0.016 0.000 1.088 132 F CA -1.276 56.698 58.000 -0.043 0.000 0.949 132 F CB 1.934 40.918 39.000 -0.026 0.000 1.322 132 F HN 0.283 nan 8.300 nan 0.000 0.461 133 I N -0.034 120.671 120.570 0.225 0.000 3.074 133 I HA 1.047 5.217 4.170 0.000 0.000 0.310 133 I C -1.344 174.927 176.117 0.256 0.000 1.153 133 I CA -1.014 60.425 61.300 0.231 0.000 0.993 133 I CB 2.301 40.422 38.000 0.203 0.000 1.237 133 I HN 0.737 nan 8.210 nan 0.000 0.443 134 A N 2.592 125.581 122.820 0.280 0.000 2.597 134 A HA 0.588 4.908 4.320 0.000 0.000 0.292 134 A C -1.401 176.026 177.584 -0.262 0.000 1.057 134 A CA -0.744 51.337 52.037 0.075 0.000 0.674 134 A CB 1.529 20.547 19.000 0.031 0.000 1.278 134 A HN 0.822 nan 8.150 nan 0.000 0.416 135 E N -0.149 119.785 120.200 -0.445 0.000 2.283 135 E HA 0.574 4.924 4.350 0.000 0.000 0.267 135 E C -1.238 175.208 176.600 -0.257 0.000 1.045 135 E CA -0.373 55.611 56.400 -0.694 0.000 0.884 135 E CB 1.396 30.745 29.700 -0.584 0.000 1.106 135 E HN 0.655 nan 8.360 nan 0.000 0.408 136 Y N -1.781 118.333 120.300 -0.310 0.000 2.553 136 Y HA 0.631 5.181 4.550 0.000 0.000 0.347 136 Y C -0.690 175.163 175.900 -0.077 0.000 1.019 136 Y CA -1.168 56.837 58.100 -0.158 0.000 1.032 136 Y CB 1.614 39.926 38.460 -0.247 0.000 1.284 136 Y HN 0.357 nan 8.280 nan 0.000 0.466 137 S N 0.849 116.621 115.700 0.120 0.000 2.532 137 S HA 0.318 4.788 4.470 0.000 0.000 0.301 137 S C -0.163 174.592 174.600 0.258 0.000 1.083 137 S CA -0.614 57.622 58.200 0.061 0.000 1.025 137 S CB 1.062 64.275 63.200 0.021 0.000 1.056 137 S HN 0.789 nan 8.310 nan 0.000 0.494 138 D N 2.173 122.688 120.400 0.192 0.000 2.350 138 D HA 0.005 4.645 4.640 0.000 0.000 0.216 138 D C 0.992 177.354 176.300 0.103 0.000 0.968 138 D CA 0.717 54.847 54.000 0.216 0.000 0.894 138 D CB 0.030 40.922 40.800 0.155 0.000 0.909 138 D HN 0.480 nan 8.370 nan 0.000 0.520 139 N N -0.063 118.681 118.700 0.073 0.000 2.236 139 N HA -0.043 4.697 4.740 0.000 0.000 0.196 139 N C -0.466 175.061 175.510 0.029 0.000 1.114 139 N CA 0.155 53.225 53.050 0.033 0.000 0.859 139 N CB 0.493 38.992 38.487 0.019 0.000 0.982 139 N HN -0.096 nan 8.380 nan 0.000 0.493 140 Q N 1.238 121.075 119.800 0.062 0.000 2.636 140 Q HA 0.379 4.719 4.340 0.000 0.000 0.233 140 Q C -0.441 175.583 176.000 0.040 0.000 1.143 140 Q CA -0.499 55.337 55.803 0.055 0.000 0.969 140 Q CB 0.931 29.718 28.738 0.082 0.000 1.185 140 Q HN 0.175 nan 8.270 nan 0.000 0.546 141 R N 0.081 120.569 120.500 -0.020 0.000 2.888 141 R HA 0.908 5.248 4.340 0.000 0.000 0.266 141 R C -0.464 175.799 176.300 -0.062 0.000 1.020 141 R CA -0.607 55.443 56.100 -0.084 0.000 0.963 141 R CB 1.987 32.201 30.300 -0.142 0.000 1.197 141 R HN 0.535 nan 8.270 nan 0.000 0.481 153 I N 1.276 121.857 120.570 0.018 0.000 2.465 153 I HA 0.356 4.526 4.170 0.000 0.000 0.291 153 I C -0.515 175.615 176.117 0.022 0.000 1.014 153 I CA -0.807 60.508 61.300 0.025 0.000 1.093 153 I CB 2.729 40.743 38.000 0.023 0.000 1.267 153 I HN -0.084 nan 8.210 nan 0.000 0.431 154 E N 5.696 125.913 120.200 0.027 0.000 2.133 154 E HA 0.426 4.776 4.350 0.000 0.000 0.274 154 E C -1.378 175.240 176.600 0.030 0.000 0.930 154 E CA -0.643 55.773 56.400 0.027 0.000 0.770 154 E CB 1.840 31.557 29.700 0.029 0.000 1.104 154 E HN 0.340 nan 8.360 nan 0.000 0.403 155 V N 6.126 126.060 119.914 0.033 0.000 2.498 155 V HA 0.250 4.370 4.120 0.000 0.000 0.279 155 V C 0.092 176.212 176.094 0.043 0.000 1.048 155 V CA -0.329 61.997 62.300 0.043 0.000 0.967 155 V CB 0.927 32.790 31.823 0.066 0.000 0.988 155 V HN 0.614 nan 8.190 nan 0.000 0.473 156 L N 4.869 126.112 121.223 0.034 0.000 2.343 156 L HA 0.579 4.919 4.340 0.000 0.000 0.278 156 L C -0.180 176.705 176.870 0.025 0.000 0.996 156 L CA -0.309 54.553 54.840 0.036 0.000 0.831 156 L CB 1.842 43.923 42.059 0.037 0.000 1.232 156 L HN 0.700 nan 8.230 nan 0.000 0.413 157 E N 5.896 126.122 120.200 0.042 0.000 2.145 157 E HA 0.716 5.066 4.350 0.000 0.000 0.270 157 E C -1.437 175.209 176.600 0.075 0.000 0.906 157 E CA -0.610 55.815 56.400 0.043 0.000 0.761 157 E CB 1.396 31.141 29.700 0.075 0.000 1.116 157 E HN 0.578 nan 8.360 nan 0.000 0.408 158 L N 1.261 122.539 121.223 0.092 0.000 2.540 158 L HA 0.732 5.072 4.340 0.000 0.000 0.256 158 L C -2.764 174.187 176.870 0.135 0.000 1.001 158 L CA -2.666 52.234 54.840 0.100 0.000 0.843 158 L CB 2.065 44.172 42.059 0.080 0.000 1.436 158 L HN 0.300 nan 8.230 nan 0.000 0.410 159 P HA -0.034 nan 4.420 nan 0.000 0.263 159 P C 0.492 177.905 177.300 0.189 0.000 1.195 159 P CA 0.089 63.277 63.100 0.148 0.000 0.762 159 P CB 0.453 32.213 31.700 0.100 0.000 0.799 160 F N 4.518 124.507 119.950 0.064 0.000 2.147 160 F HA -0.278 4.249 4.527 0.000 0.000 0.301 160 F C 2.269 178.092 175.800 0.039 0.000 1.084 160 F CA 2.445 60.479 58.000 0.057 0.000 1.268 160 F CB -0.933 38.102 39.000 0.057 0.000 1.009 160 F HN 0.361 nan 8.300 nan 0.000 0.486 161 S N -0.710 114.961 115.700 -0.048 0.000 2.382 161 S HA -0.283 4.187 4.470 0.000 0.000 0.228 161 S C 2.089 176.611 174.600 -0.128 0.000 1.027 161 S CA 1.245 59.348 58.200 -0.162 0.000 0.991 161 S CB -0.920 62.253 63.200 -0.045 0.000 0.823 161 S HN 0.712 nan 8.310 nan 0.000 0.469 162 Q N 1.021 120.795 119.800 -0.043 0.000 2.123 162 Q HA 0.033 4.373 4.340 0.000 0.000 0.199 162 Q C 2.307 178.288 176.000 -0.032 0.000 0.966 162 Q CA 1.099 56.888 55.803 -0.023 0.000 0.845 162 Q CB -0.500 28.248 28.738 0.016 0.000 0.907 162 Q HN 0.730 nan 8.270 nan 0.000 0.439 163 A N 0.958 123.763 122.820 -0.026 0.000 1.877 163 A HA -0.177 4.143 4.320 0.000 0.000 0.216 163 A C 2.039 179.582 177.584 -0.069 0.000 1.186 163 A CA 1.233 53.266 52.037 -0.006 0.000 0.620 163 A CB -0.776 18.270 19.000 0.077 0.000 0.822 163 A HN 0.429 nan 8.150 nan 0.000 0.443 164 L N -0.494 120.611 121.223 -0.196 0.000 2.012 164 L HA -0.139 4.201 4.340 0.000 0.000 0.210 164 L C 1.731 178.535 176.870 -0.111 0.000 1.073 164 L CA 1.135 55.855 54.840 -0.200 0.000 0.748 164 L CB -0.741 41.108 42.059 -0.350 0.000 0.891 164 L HN 0.501 nan 8.230 nan 0.000 0.431 168 K N 1.369 121.761 120.400 -0.014 0.000 2.148 168 K HA -0.099 4.221 4.320 0.000 0.000 0.204 168 K C 1.894 178.491 176.600 -0.005 0.000 1.050 168 K CA 2.132 58.412 56.287 -0.012 0.000 0.942 168 K CB -0.189 32.300 32.500 -0.018 0.000 0.724 168 K HN 0.581 nan 8.250 nan 0.000 0.446 169 T N -3.074 111.478 114.554 -0.003 0.000 3.014 169 T HA 0.111 4.461 4.350 0.000 0.000 0.263 169 T C 1.581 176.284 174.700 0.006 0.000 1.078 169 T CA 0.946 63.047 62.100 0.002 0.000 1.135 169 T CB 0.287 69.157 68.868 0.003 0.000 0.895 169 T HN 0.361 nan 8.240 nan 0.000 0.480 170 G N 0.889 109.694 108.800 0.008 0.000 2.201 170 G HA2 -0.224 3.736 3.960 0.000 0.000 0.212 170 G HA3 -0.224 3.736 3.960 0.000 0.000 0.212 170 G C 0.698 175.609 174.900 0.018 0.000 0.994 170 G CA 0.331 45.438 45.100 0.012 0.000 0.644 170 G HN 0.525 nan 8.290 nan 0.000 0.508 171 E N -0.314 119.897 120.200 0.018 0.000 2.160 171 E HA 0.005 4.356 4.350 0.000 0.000 0.195 171 E C 0.832 177.448 176.600 0.027 0.000 0.991 171 E CA 0.823 57.237 56.400 0.024 0.000 0.810 171 E CB 0.139 29.852 29.700 0.022 0.000 0.742 171 E HN 0.617 nan 8.360 nan 0.000 0.466 172 I N 1.351 121.937 120.570 0.026 0.000 2.354 172 I HA 0.207 4.377 4.170 0.000 0.000 0.286 172 I C -0.054 176.081 176.117 0.030 0.000 1.007 172 I CA -0.369 60.950 61.300 0.032 0.000 1.167 172 I CB 1.166 39.188 38.000 0.037 0.000 1.320 172 I HN -0.033 nan 8.210 nan 0.000 0.458 173 R N 2.783 123.302 120.500 0.031 0.000 2.711 173 R HA 0.402 4.742 4.340 0.000 0.000 0.350 173 R C -1.076 175.243 176.300 0.032 0.000 1.146 173 R CA -0.682 55.435 56.100 0.028 0.000 1.190 173 R CB 0.217 30.531 30.300 0.022 0.000 1.312 173 R HN 0.350 nan 8.270 nan 0.000 0.635 174 D N -0.165 120.260 120.400 0.042 0.000 2.278 174 D HA 0.330 4.970 4.640 0.000 0.000 0.245 174 D C 1.147 177.487 176.300 0.067 0.000 1.052 174 D CA -0.386 53.643 54.000 0.048 0.000 0.834 174 D CB 1.778 42.608 40.800 0.049 0.000 1.194 174 D HN 0.151 nan 8.370 nan 0.000 0.481 175 G N 3.627 112.469 108.800 0.069 0.000 2.459 175 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 175 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 175 G C 1.258 176.246 174.900 0.146 0.000 1.183 175 G CA 1.330 46.482 45.100 0.087 0.000 0.776 175 G HN 0.648 nan 8.290 nan 0.000 0.552 176 K N -0.311 120.203 120.400 0.190 0.000 2.097 176 K HA -0.022 4.298 4.320 0.000 0.000 0.206 176 K C 2.254 179.037 176.600 0.304 0.000 1.049 176 K CA 1.771 58.264 56.287 0.343 0.000 0.933 176 K CB -0.721 31.889 32.500 0.184 0.000 0.717 176 K HN 0.210 nan 8.250 nan 0.000 0.442 177 T N 1.535 116.195 114.554 0.175 0.000 2.701 177 T HA -0.075 4.275 4.350 0.000 0.000 0.263 177 T C 2.067 176.863 174.700 0.160 0.000 1.040 177 T CA 1.458 63.650 62.100 0.152 0.000 1.147 177 T CB -0.259 68.670 68.868 0.102 0.000 0.865 177 T HN 0.038 nan 8.240 nan 0.000 0.426 178 V N 1.500 121.490 119.914 0.127 0.000 2.490 178 V HA -0.092 4.028 4.120 0.000 0.000 0.250 178 V C 2.375 178.543 176.094 0.123 0.000 1.061 178 V CA 1.048 63.411 62.300 0.104 0.000 1.064 178 V CB -0.630 31.234 31.823 0.069 0.000 0.670 178 V HN 0.278 nan 8.190 nan 0.000 0.461 179 L N -0.636 120.676 121.223 0.149 0.000 2.027 179 L HA -0.073 4.267 4.340 0.000 0.000 0.206 179 L C 2.150 179.147 176.870 0.213 0.000 1.074 179 L CA 1.803 56.725 54.840 0.137 0.000 0.745 179 L CB -0.542 41.573 42.059 0.093 0.000 0.898 179 L HN 0.188 nan 8.230 nan 0.000 0.433 180 L N -1.601 119.789 121.223 0.279 0.000 2.027 180 L HA -0.229 4.111 4.340 0.000 0.000 0.206 180 L C 2.451 179.486 176.870 0.276 0.000 1.074 180 L CA 1.122 56.133 54.840 0.286 0.000 0.745 180 L CB -0.478 41.751 42.059 0.282 0.000 0.898 180 L HN 0.251 nan 8.230 nan 0.000 0.433 181 L N -0.448 120.927 121.223 0.253 0.000 1.970 181 L HA -0.259 4.081 4.340 0.000 0.000 0.212 181 L C 2.411 179.451 176.870 0.284 0.000 1.071 181 L CA 1.297 56.325 54.840 0.314 0.000 0.751 181 L CB -0.764 41.438 42.059 0.238 0.000 0.889 181 L HN 0.331 nan 8.230 nan 0.000 0.432 182 N N -0.686 118.119 118.700 0.175 0.000 2.137 182 N HA -0.263 4.477 4.740 0.000 0.000 0.190 182 N C 1.716 177.286 175.510 0.101 0.000 1.017 182 N CA 1.429 54.544 53.050 0.108 0.000 0.859 182 N CB -0.466 38.062 38.487 0.068 0.000 1.002 182 N HN 0.383 nan 8.380 nan 0.000 0.428 183 Y N 1.006 121.339 120.300 0.056 0.000 2.181 183 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 183 Y C 2.219 178.094 175.900 -0.041 0.000 1.146 183 Y CA 1.079 59.187 58.100 0.014 0.000 1.164 183 Y CB -0.430 38.044 38.460 0.025 0.000 0.982 183 Y HN -0.007 nan 8.280 nan 0.000 0.515 184 L N 0.891 122.147 121.223 0.056 0.000 2.083 184 L HA -0.198 4.142 4.340 0.000 0.000 0.209 184 L C 2.493 179.278 176.870 -0.141 0.000 1.083 184 L CA 2.048 56.795 54.840 -0.153 0.000 0.752 184 L CB -1.086 40.827 42.059 -0.244 0.000 0.899 184 L HN 0.452 nan 8.230 nan 0.000 0.433 185 Q N -0.988 118.891 119.800 0.132 0.000 2.061 185 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 185 Q C 1.769 177.639 176.000 -0.216 0.000 0.984 185 Q CA 2.461 58.337 55.803 0.122 0.000 0.846 185 Q CB -0.146 28.641 28.738 0.082 0.000 0.902 185 Q HN 0.688 nan 8.270 nan 0.000 0.421 186 T N -2.316 112.039 114.554 -0.332 0.000 3.148 186 T HA 0.034 4.384 4.350 0.000 0.000 0.253 186 T C 1.598 175.884 174.700 -0.691 0.000 1.134 186 T CA 0.680 62.475 62.100 -0.510 0.000 1.051 186 T CB 0.040 68.718 68.868 -0.317 0.000 0.959 186 T HN 0.301 nan 8.240 nan 0.000 0.525 187 S N 0.510 115.824 115.700 -0.643 0.000 2.501 187 S HA 0.003 4.473 4.470 0.000 0.000 0.220 187 S C 0.914 175.349 174.600 -0.274 0.000 0.997 187 S CA 0.172 58.075 58.200 -0.495 0.000 0.919 187 S CB -0.657 62.234 63.200 -0.515 0.000 0.778 187 S HN 0.626 nan 8.310 nan 0.000 0.523 188 H N 0.126 119.113 119.070 -0.139 0.000 3.211 188 H HA -0.113 4.443 4.556 0.000 0.000 0.240 188 H C 0.214 175.491 175.328 -0.084 0.000 1.148 188 H CA 0.973 56.974 56.048 -0.078 0.000 1.160 188 H CB -2.355 27.372 29.762 -0.057 0.000 1.232 188 H HN 0.438 nan 8.280 nan 0.000 0.321 189 L N 0.000 121.173 121.223 -0.083 0.000 2.949 189 L HA 0.000 4.340 4.340 0.000 0.000 0.249 189 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 189 L CB 0.000 41.910 42.059 -0.249 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502