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 3fjb_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT IDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.821 175.800 0.036 0.000 0.967 1 F CA 0.000 58.022 58.000 0.036 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 N N 3.144 121.848 118.700 0.006 0.000 2.411 2 N HA 0.431 5.171 4.740 0.000 0.000 0.259 2 N C -0.536 174.900 175.510 -0.125 0.000 1.103 2 N CA 0.171 53.204 53.050 -0.027 0.000 0.954 2 N CB 1.434 39.930 38.487 0.015 0.000 1.085 2 N HN 0.317 nan 8.380 nan 0.000 0.485 3 L N 3.963 125.088 121.223 -0.164 0.000 2.322 3 L HA 0.528 4.869 4.340 0.000 0.000 0.279 3 L C -1.813 174.997 176.870 -0.100 0.000 1.036 3 L CA -1.813 52.914 54.840 -0.187 0.000 0.807 3 L CB 1.482 43.392 42.059 -0.248 0.000 1.226 3 L HN 0.250 nan 8.230 nan 0.000 0.433 4 P HA 0.293 nan 4.420 nan 0.000 0.276 4 P C -2.620 174.638 177.300 -0.071 0.000 1.244 4 P CA -1.164 61.897 63.100 -0.065 0.000 0.801 4 P CB 0.081 31.749 31.700 -0.054 0.000 1.006 5 P HA 0.431 nan 4.420 nan 0.000 0.279 5 P C 0.048 177.292 177.300 -0.094 0.000 1.276 5 P CA 0.221 63.281 63.100 -0.067 0.000 0.801 5 P CB 0.367 32.039 31.700 -0.047 0.000 1.127 6 G N 0.319 109.054 108.800 -0.109 0.000 2.612 6 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 6 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 6 G C -1.060 173.678 174.900 -0.271 0.000 1.274 6 G CA -0.287 44.726 45.100 -0.144 0.000 0.849 6 G HN 1.027 nan 8.290 nan 0.000 0.595 7 N N -2.231 116.286 118.700 -0.305 0.000 3.167 7 N HA 0.726 5.466 4.740 0.000 0.000 0.323 7 N C -0.198 175.011 175.510 -0.502 0.000 1.478 7 N CA -0.947 51.813 53.050 -0.484 0.000 0.753 7 N CB 0.660 39.025 38.487 -0.203 0.000 1.721 7 N HN 0.527 nan 8.380 nan 0.000 0.618 8 Y N -1.043 119.283 120.300 0.044 0.000 2.636 8 Y HA 0.464 5.014 4.550 0.000 0.000 0.260 8 Y C 1.166 177.088 175.900 0.038 0.000 1.177 8 Y CA -0.661 57.468 58.100 0.048 0.000 1.209 8 Y CB 0.113 38.610 38.460 0.062 0.000 1.166 8 Y HN 0.413 nan 8.280 nan 0.000 0.531 9 K N 1.078 121.541 120.400 0.105 0.000 2.044 9 K HA -0.115 4.206 4.320 0.000 0.000 0.210 9 K C 0.402 177.044 176.600 0.070 0.000 1.049 9 K CA 1.408 57.742 56.287 0.078 0.000 0.927 9 K CB 0.068 32.591 32.500 0.037 0.000 0.713 9 K HN 0.245 nan 8.250 nan 0.000 0.443 10 K N 0.316 120.753 120.400 0.061 0.000 2.350 10 K HA 0.315 4.636 4.320 0.000 0.000 0.241 10 K C -2.606 174.028 176.600 0.057 0.000 0.994 10 K CA -2.260 54.055 56.287 0.047 0.000 0.839 10 K CB 1.591 34.107 32.500 0.027 0.000 1.244 10 K HN -0.133 nan 8.250 nan 0.000 0.443 11 P HA 0.023 nan 4.420 nan 0.000 0.273 11 P C -1.151 176.171 177.300 0.036 0.000 1.250 11 P CA 0.026 63.145 63.100 0.032 0.000 0.793 11 P CB 0.619 32.322 31.700 0.005 0.000 1.011 12 K N -0.077 120.347 120.400 0.040 0.000 2.533 12 K HA 0.528 4.849 4.320 0.000 0.000 0.284 12 K C -1.395 175.243 176.600 0.063 0.000 1.025 12 K CA -0.986 55.334 56.287 0.055 0.000 0.900 12 K CB 0.898 33.449 32.500 0.085 0.000 1.519 12 K HN 0.290 nan 8.250 nan 0.000 0.432 13 L N 1.382 122.671 121.223 0.110 0.000 2.325 13 L HA 0.487 4.827 4.340 0.000 0.000 0.278 13 L C -0.378 176.665 176.870 0.289 0.000 1.023 13 L CA -1.171 53.780 54.840 0.185 0.000 0.811 13 L CB 1.450 43.620 42.059 0.186 0.000 1.249 13 L HN 0.395 nan 8.230 nan 0.000 0.431 14 L N 3.393 124.798 121.223 0.303 0.000 2.272 14 L HA 0.305 4.645 4.340 0.000 0.000 0.284 14 L C -0.846 176.332 176.870 0.513 0.000 1.045 14 L CA -0.504 54.541 54.840 0.343 0.000 0.842 14 L CB 0.646 42.746 42.059 0.069 0.000 1.224 14 L HN 0.464 nan 8.230 nan 0.000 0.430 15 Y N 3.995 124.490 120.300 0.324 0.000 2.365 15 Y HA 0.189 4.739 4.550 0.000 0.000 0.340 15 Y C 0.088 175.971 175.900 -0.027 0.000 1.016 15 Y CA -0.485 57.633 58.100 0.030 0.000 1.196 15 Y CB 1.018 39.457 38.460 -0.034 0.000 1.167 15 Y HN 0.587 nan 8.280 nan 0.000 0.509 16 C N 7.264 126.130 119.300 -0.724 0.000 2.303 16 C HA 0.252 4.713 4.460 0.000 0.000 0.341 16 C C 1.730 176.087 174.990 -1.056 0.000 1.244 16 C CA 0.311 58.758 59.018 -0.953 0.000 1.765 16 C CB -1.286 25.960 27.740 -0.824 0.000 2.379 16 C HN 1.097 nan 8.230 nan 0.000 0.530 17 S N 5.179 120.426 115.700 -0.755 0.000 2.387 17 S HA -0.214 4.256 4.470 0.000 0.000 0.230 17 S C 1.683 176.030 174.600 -0.422 0.000 1.035 17 S CA 1.963 59.875 58.200 -0.481 0.000 1.014 17 S CB -0.552 62.406 63.200 -0.403 0.000 0.836 17 S HN 0.901 nan 8.310 nan 0.000 0.466 18 N N 2.670 121.104 118.700 -0.443 0.000 2.018 18 N HA -0.078 4.662 4.740 0.000 0.000 0.197 18 N C 1.675 177.046 175.510 -0.231 0.000 1.071 18 N CA 2.350 55.220 53.050 -0.300 0.000 0.887 18 N CB -1.311 37.003 38.487 -0.288 0.000 1.077 18 N HN 0.509 nan 8.380 nan 0.000 0.469 19 G N -2.647 106.043 108.800 -0.184 0.000 3.042 19 G HA2 0.323 4.283 3.960 0.000 0.000 0.212 19 G HA3 0.323 4.283 3.960 0.000 0.000 0.212 19 G C 0.686 175.355 174.900 -0.384 0.000 1.166 19 G CA 0.501 45.519 45.100 -0.136 0.000 0.767 19 G HN 0.856 nan 8.290 nan 0.000 0.546 20 G N -0.315 108.166 108.800 -0.532 0.000 2.137 20 G HA2 -0.236 3.725 3.960 0.000 0.000 0.237 20 G HA3 -0.236 3.725 3.960 0.000 0.000 0.237 20 G C 0.001 174.450 174.900 -0.752 0.000 1.002 20 G CA 0.167 44.861 45.100 -0.677 0.000 0.702 20 G HN 0.717 nan 8.290 nan 0.000 0.515 21 H N -1.109 117.638 119.070 -0.538 0.000 2.482 21 H HA 0.646 5.202 4.556 0.000 0.000 0.344 21 H C 0.056 175.134 175.328 -0.416 0.000 1.151 21 H CA -0.331 55.509 56.048 -0.345 0.000 1.300 21 H CB 0.654 30.324 29.762 -0.154 0.000 1.494 21 H HN 0.135 nan 8.280 nan 0.000 0.542 22 F N 1.505 121.571 119.950 0.194 0.000 2.404 22 F HA 0.142 4.669 4.527 0.000 0.000 0.345 22 F C 0.110 176.006 175.800 0.160 0.000 1.110 22 F CA -0.932 57.183 58.000 0.192 0.000 1.130 22 F CB 0.620 39.722 39.000 0.170 0.000 1.129 22 F HN 0.303 nan 8.300 nan 0.000 0.500 23 L N 4.661 126.069 121.223 0.308 0.000 2.540 23 L HA 0.175 4.515 4.340 0.000 0.000 0.276 23 L C -0.003 176.944 176.870 0.128 0.000 1.212 23 L CA 0.450 55.392 54.840 0.171 0.000 0.893 23 L CB 0.061 42.145 42.059 0.041 0.000 1.138 23 L HN 0.717 nan 8.230 nan 0.000 0.491 24 R N 5.306 125.858 120.500 0.085 0.000 2.621 24 R HA 0.622 4.962 4.340 0.000 0.000 0.292 24 R C -1.435 174.879 176.300 0.024 0.000 0.969 24 R CA -0.652 55.494 56.100 0.078 0.000 0.887 24 R CB 1.044 31.406 30.300 0.104 0.000 1.180 24 R HN 0.753 nan 8.270 nan 0.000 0.450 25 I N 6.369 126.951 120.570 0.020 0.000 2.359 25 I HA 0.243 4.414 4.170 0.000 0.000 0.284 25 I C -0.232 175.838 176.117 -0.078 0.000 1.018 25 I CA -0.623 60.661 61.300 -0.026 0.000 1.173 25 I CB 1.369 39.346 38.000 -0.039 0.000 1.326 25 I HN 0.440 nan 8.210 nan 0.000 0.462 26 L N 7.681 128.825 121.223 -0.132 0.000 2.418 26 L HA 0.265 4.605 4.340 0.000 0.000 0.265 26 L C -1.278 175.434 176.870 -0.264 0.000 1.143 26 L CA -1.416 53.248 54.840 -0.293 0.000 0.809 26 L CB 0.529 42.479 42.059 -0.181 0.000 1.124 26 L HN 0.297 nan 8.230 nan 0.000 0.456 27 P HA -0.214 nan 4.420 nan 0.000 0.216 27 P C 0.616 177.867 177.300 -0.082 0.000 1.154 27 P CA 1.390 64.385 63.100 -0.176 0.000 0.865 27 P CB -0.001 31.608 31.700 -0.151 0.000 0.789 28 D N -2.180 118.176 120.400 -0.074 0.000 2.352 28 D HA 0.024 4.664 4.640 0.000 0.000 0.232 28 D C 1.296 177.593 176.300 -0.005 0.000 1.055 28 D CA 0.846 54.828 54.000 -0.030 0.000 0.891 28 D CB -0.686 40.098 40.800 -0.027 0.000 0.897 28 D HN 0.266 nan 8.370 nan 0.000 0.529 29 G N 0.599 109.394 108.800 -0.009 0.000 2.176 29 G HA2 -0.285 3.676 3.960 0.000 0.000 0.253 29 G HA3 -0.285 3.676 3.960 0.000 0.000 0.253 29 G C 0.422 175.348 174.900 0.045 0.000 0.979 29 G CA 0.460 45.583 45.100 0.038 0.000 0.641 29 G HN 0.659 nan 8.290 nan 0.000 0.530 30 T N 0.944 115.502 114.554 0.006 0.000 2.907 30 T HA 0.558 4.909 4.350 0.000 0.000 0.298 30 T C 0.409 175.106 174.700 -0.005 0.000 1.017 30 T CA -0.369 61.736 62.100 0.008 0.000 1.118 30 T CB 0.253 69.114 68.868 -0.012 0.000 0.948 30 T HN 0.340 nan 8.240 nan 0.000 0.531 31 I N 5.571 126.143 120.570 0.004 0.000 2.433 31 I HA 0.527 4.697 4.170 0.000 0.000 0.292 31 I C -0.079 176.029 176.117 -0.016 0.000 1.001 31 I CA -0.532 60.762 61.300 -0.010 0.000 1.119 31 I CB 1.405 39.399 38.000 -0.009 0.000 1.289 31 I HN 0.900 nan 8.210 nan 0.000 0.438 32 D N 3.995 124.386 120.400 -0.016 0.000 3.145 32 D HA 0.594 5.234 4.640 0.000 0.000 0.345 32 D C -0.686 175.609 176.300 -0.010 0.000 1.391 32 D CA -0.455 53.527 54.000 -0.030 0.000 0.930 32 D CB 1.335 42.111 40.800 -0.040 0.000 1.451 32 D HN 0.535 nan 8.370 nan 0.000 0.555 33 G N -1.690 107.080 108.800 -0.050 0.000 2.563 33 G HA2 0.570 4.531 3.960 0.000 0.000 0.302 33 G HA3 0.570 4.531 3.960 0.000 0.000 0.302 33 G C -1.415 173.540 174.900 0.092 0.000 1.301 33 G CA -0.461 44.652 45.100 0.022 0.000 0.965 33 G HN 0.568 nan 8.290 nan 0.000 0.480 34 T N -0.818 113.903 114.554 0.278 0.000 2.916 34 T HA 0.427 4.777 4.350 0.000 0.000 0.305 34 T C 0.654 175.606 174.700 0.421 0.000 1.119 34 T CA -0.656 61.647 62.100 0.339 0.000 1.008 34 T CB 1.646 70.651 68.868 0.228 0.000 1.129 34 T HN 0.410 nan 8.240 nan 0.000 0.480 35 R N 1.177 121.866 120.500 0.316 0.000 2.297 35 R HA 0.126 4.467 4.340 0.000 0.000 0.197 35 R C -0.146 176.353 176.300 0.333 0.000 0.943 35 R CA -0.122 56.133 56.100 0.258 0.000 1.038 35 R CB 0.119 30.448 30.300 0.049 0.000 0.957 35 R HN 0.512 nan 8.270 nan 0.000 0.484 36 D N 1.399 121.944 120.400 0.242 0.000 2.344 36 D HA -0.016 4.624 4.640 0.000 0.000 0.253 36 D C 0.757 177.090 176.300 0.054 0.000 1.255 36 D CA 0.106 54.186 54.000 0.133 0.000 0.894 36 D CB 0.693 41.548 40.800 0.092 0.000 1.067 36 D HN -0.086 nan 8.370 nan 0.000 0.492 37 R N 2.031 122.515 120.500 -0.027 0.000 2.316 37 R HA -0.056 4.284 4.340 0.000 0.000 0.202 37 R C 1.520 177.709 176.300 -0.185 0.000 1.029 37 R CA 0.942 56.883 56.100 -0.265 0.000 1.018 37 R CB 0.182 30.333 30.300 -0.248 0.000 0.888 37 R HN 0.439 nan 8.270 nan 0.000 0.471 38 S N -1.042 114.604 115.700 -0.090 0.000 2.524 38 S HA -0.026 4.444 4.470 0.000 0.000 0.216 38 S C 0.545 175.100 174.600 -0.076 0.000 0.987 38 S CA -0.339 57.816 58.200 -0.076 0.000 0.909 38 S CB 0.074 63.249 63.200 -0.042 0.000 0.781 38 S HN 0.198 nan 8.310 nan 0.000 0.521 39 D N 1.905 122.270 120.400 -0.058 0.000 2.533 39 D HA -0.030 4.610 4.640 0.000 0.000 0.236 39 D C 0.382 176.616 176.300 -0.111 0.000 1.137 39 D CA 0.369 54.344 54.000 -0.042 0.000 0.867 39 D CB 0.704 41.522 40.800 0.029 0.000 1.170 39 D HN 0.273 nan 8.370 nan 0.000 0.474 40 Q N 2.346 122.019 119.800 -0.211 0.000 2.403 40 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 40 Q C 0.196 175.941 176.000 -0.426 0.000 0.932 40 Q CA 0.481 56.090 55.803 -0.324 0.000 0.945 40 Q CB 0.036 28.550 28.738 -0.373 0.000 1.045 40 Q HN 0.573 nan 8.270 nan 0.000 0.511 41 H N -0.435 118.623 119.070 -0.020 0.000 2.469 41 H HA 0.206 4.762 4.556 0.000 0.000 0.286 41 H C 1.455 176.775 175.328 -0.013 0.000 1.106 41 H CA -0.088 55.949 56.048 -0.019 0.000 1.055 41 H CB 0.211 29.968 29.762 -0.009 0.000 1.618 41 H HN 0.189 nan 8.280 nan 0.000 0.559 42 I N -2.795 117.798 120.570 0.039 0.000 4.181 42 I HA 0.215 4.385 4.170 0.000 0.000 0.331 42 I C -0.224 175.896 176.117 0.005 0.000 1.312 42 I CA -0.317 61.009 61.300 0.043 0.000 1.146 42 I CB 0.335 38.356 38.000 0.035 0.000 1.074 42 I HN -0.110 nan 8.210 nan 0.000 0.402 43 Q N 3.180 122.962 119.800 -0.030 0.000 2.281 43 Q HA 0.544 4.884 4.340 0.000 0.000 0.267 43 Q C -0.976 175.006 176.000 -0.030 0.000 1.053 43 Q CA 0.686 56.468 55.803 -0.035 0.000 0.905 43 Q CB 1.213 29.920 28.738 -0.052 0.000 1.195 43 Q HN 0.446 nan 8.270 nan 0.000 0.398 44 L N 2.185 123.394 121.223 -0.023 0.000 2.365 44 L HA 0.481 4.822 4.340 0.000 0.000 0.273 44 L C -0.430 176.424 176.870 -0.027 0.000 1.000 44 L CA -1.211 53.602 54.840 -0.044 0.000 0.819 44 L CB 1.856 43.877 42.059 -0.064 0.000 1.284 44 L HN 0.436 nan 8.230 nan 0.000 0.418 45 Q N 2.777 122.550 119.800 -0.045 0.000 2.347 45 Q HA 0.562 4.902 4.340 0.000 0.000 0.262 45 Q C -1.490 174.510 176.000 0.000 0.000 0.980 45 Q CA -0.285 55.513 55.803 -0.010 0.000 0.867 45 Q CB 1.464 30.185 28.738 -0.027 0.000 1.242 45 Q HN 0.441 nan 8.270 nan 0.000 0.453 46 L N 2.485 123.742 121.223 0.055 0.000 2.343 46 L HA 0.730 5.071 4.340 0.000 0.000 0.275 46 L C -0.282 176.528 176.870 -0.100 0.000 1.056 46 L CA 0.039 54.883 54.840 0.007 0.000 0.804 46 L CB 1.916 44.034 42.059 0.098 0.000 1.203 46 L HN 0.859 nan 8.230 nan 0.000 0.440 47 S N 0.690 116.261 115.700 -0.214 0.000 2.564 47 S HA 0.933 5.404 4.470 0.000 0.000 0.274 47 S C -0.961 173.438 174.600 -0.336 0.000 1.124 47 S CA -0.806 57.263 58.200 -0.218 0.000 0.869 47 S CB 1.799 65.044 63.200 0.075 0.000 1.105 47 S HN 0.757 nan 8.310 nan 0.000 0.472 48 A N 0.870 123.524 122.820 -0.277 0.000 2.288 48 A HA 0.733 5.054 4.320 0.000 0.000 0.320 48 A C 0.601 178.172 177.584 -0.020 0.000 1.217 48 A CA -0.514 51.416 52.037 -0.179 0.000 0.840 48 A CB 1.109 20.068 19.000 -0.068 0.000 1.179 48 A HN 0.951 nan 8.150 nan 0.000 0.504 49 E N 2.123 122.283 120.200 -0.067 0.000 2.025 49 E HA 0.115 4.465 4.350 0.000 0.000 0.198 49 E C 0.632 177.238 176.600 0.011 0.000 0.955 49 E CA 1.447 57.842 56.400 -0.009 0.000 0.862 49 E CB -0.040 29.586 29.700 -0.124 0.000 0.837 49 E HN 0.570 nan 8.360 nan 0.000 0.488 50 S N -0.473 115.226 115.700 -0.002 0.000 2.730 50 S HA 0.421 4.891 4.470 0.000 0.000 0.284 50 S C -0.687 173.963 174.600 0.083 0.000 1.153 50 S CA -0.762 57.464 58.200 0.043 0.000 0.995 50 S CB 1.592 64.814 63.200 0.036 0.000 1.058 50 S HN 0.208 nan 8.310 nan 0.000 0.552 51 V N 1.821 121.818 119.914 0.138 0.000 2.617 51 V HA 0.338 4.458 4.120 0.000 0.000 0.304 51 V C 1.507 177.737 176.094 0.228 0.000 1.040 51 V CA 1.452 63.873 62.300 0.200 0.000 1.149 51 V CB -0.168 31.819 31.823 0.273 0.000 0.914 51 V HN 1.267 nan 8.190 nan 0.000 0.487 52 G N 3.742 112.609 108.800 0.111 0.000 2.205 52 G HA2 -0.222 3.738 3.960 0.000 0.000 0.261 52 G HA3 -0.222 3.738 3.960 0.000 0.000 0.261 52 G C 0.026 174.954 174.900 0.046 0.000 0.980 52 G CA 0.295 45.394 45.100 -0.001 0.000 0.632 52 G HN 0.717 nan 8.290 nan 0.000 0.533 53 E N 0.027 120.251 120.200 0.040 0.000 2.166 53 E HA 0.592 4.942 4.350 0.000 0.000 0.275 53 E C 0.101 176.639 176.600 -0.104 0.000 0.941 53 E CA -0.421 55.962 56.400 -0.030 0.000 0.784 53 E CB 2.669 32.320 29.700 -0.082 0.000 1.115 53 E HN 0.811 nan 8.360 nan 0.000 0.399 54 V N -0.066 119.792 119.914 -0.094 0.000 3.078 54 V HA 0.558 4.679 4.120 0.000 0.000 0.311 54 V C -1.402 174.596 176.094 -0.160 0.000 1.138 54 V CA -0.922 61.285 62.300 -0.156 0.000 1.007 54 V CB 1.184 32.981 31.823 -0.044 0.000 1.045 54 V HN 0.529 nan 8.190 nan 0.000 0.432 55 Y N 1.598 121.923 120.300 0.043 0.000 2.420 55 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 55 Y C 0.164 176.109 175.900 0.076 0.000 1.094 55 Y CA -1.188 57.000 58.100 0.147 0.000 1.126 55 Y CB 1.968 40.551 38.460 0.204 0.000 1.217 55 Y HN 0.573 nan 8.280 nan 0.000 0.462 56 I N 3.501 124.219 120.570 0.247 0.000 2.466 56 I HA 0.301 4.471 4.170 0.000 0.000 0.279 56 I C -0.591 175.493 176.117 -0.055 0.000 1.033 56 I CA -0.660 60.637 61.300 -0.006 0.000 1.123 56 I CB 1.175 39.052 38.000 -0.205 0.000 1.237 56 I HN 0.415 nan 8.210 nan 0.000 0.460 57 K N 3.927 124.233 120.400 -0.157 0.000 2.164 57 K HA 0.416 4.736 4.320 0.000 0.000 0.258 57 K C -0.110 176.341 176.600 -0.247 0.000 0.951 57 K CA -0.431 55.628 56.287 -0.381 0.000 0.844 57 K CB 1.833 33.946 32.500 -0.645 0.000 1.099 57 K HN 0.475 nan 8.250 nan 0.000 0.435 58 S N 2.215 117.770 115.700 -0.241 0.000 2.422 58 S HA 0.007 4.477 4.470 0.000 0.000 0.283 58 S C 1.191 175.718 174.600 -0.123 0.000 1.163 58 S CA -0.278 57.845 58.200 -0.127 0.000 1.054 58 S CB 0.378 63.532 63.200 -0.076 0.000 0.967 58 S HN 0.736 nan 8.310 nan 0.000 0.499 59 T N 2.218 116.720 114.554 -0.088 0.000 2.881 59 T HA -0.104 4.246 4.350 0.000 0.000 0.270 59 T C 1.428 176.097 174.700 -0.051 0.000 1.068 59 T CA 1.288 63.344 62.100 -0.073 0.000 1.131 59 T CB -0.292 68.543 68.868 -0.055 0.000 0.871 59 T HN 0.623 nan 8.240 nan 0.000 0.479 60 E N 2.011 122.193 120.200 -0.030 0.000 2.033 60 E HA -0.067 4.283 4.350 0.000 0.000 0.189 60 E C 2.343 178.957 176.600 0.023 0.000 0.979 60 E CA 1.914 58.310 56.400 -0.006 0.000 0.802 60 E CB -0.505 29.197 29.700 0.002 0.000 0.763 60 E HN 0.736 nan 8.360 nan 0.000 0.449 61 T N -4.177 110.398 114.554 0.034 0.000 3.022 61 T HA 0.323 4.673 4.350 0.000 0.000 0.250 61 T C 1.499 176.186 174.700 -0.022 0.000 1.060 61 T CA 0.559 62.672 62.100 0.021 0.000 1.013 61 T CB 0.398 69.284 68.868 0.029 0.000 0.982 61 T HN 0.327 nan 8.240 nan 0.000 0.508 62 G N 1.345 110.101 108.800 -0.072 0.000 2.184 62 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 62 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 62 G C -0.096 174.706 174.900 -0.163 0.000 0.975 62 G CA 0.245 45.272 45.100 -0.121 0.000 0.642 62 G HN 0.696 nan 8.290 nan 0.000 0.536 63 Q N -0.903 118.824 119.800 -0.122 0.000 2.312 63 Q HA 0.594 4.935 4.340 0.000 0.000 0.236 63 Q C -0.579 175.299 176.000 -0.203 0.000 0.965 63 Q CA -0.277 55.492 55.803 -0.057 0.000 0.894 63 Q CB 0.743 29.474 28.738 -0.012 0.000 1.225 63 Q HN 0.394 nan 8.270 nan 0.000 0.478 64 Y N 0.379 120.654 120.300 -0.043 0.000 2.409 64 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 64 Y C -0.189 175.677 175.900 -0.057 0.000 1.033 64 Y CA -1.023 57.059 58.100 -0.031 0.000 1.094 64 Y CB 1.000 39.451 38.460 -0.015 0.000 1.210 64 Y HN 0.489 nan 8.280 nan 0.000 0.456 65 L N 3.053 124.330 121.223 0.091 0.000 2.456 65 L HA 0.605 4.945 4.340 0.000 0.000 0.272 65 L C -0.261 176.693 176.870 0.140 0.000 1.189 65 L CA 0.277 55.126 54.840 0.014 0.000 0.846 65 L CB -0.086 41.910 42.059 -0.105 0.000 1.111 65 L HN 0.735 nan 8.230 nan 0.000 0.475 66 A N 6.181 128.958 122.820 -0.070 0.000 2.587 66 A HA 0.746 5.066 4.320 0.000 0.000 0.293 66 A C -1.208 176.374 177.584 -0.002 0.000 1.087 66 A CA -0.665 51.292 52.037 -0.134 0.000 0.692 66 A CB 1.422 20.002 19.000 -0.700 0.000 1.291 66 A HN 0.793 nan 8.150 nan 0.000 0.407 67 M N 2.275 121.991 119.600 0.193 0.000 2.259 67 M HA 0.442 4.923 4.480 0.000 0.000 0.304 67 M C -1.189 175.345 176.300 0.391 0.000 1.019 67 M CA -0.577 54.913 55.300 0.317 0.000 0.922 67 M CB 1.382 34.199 32.600 0.362 0.000 1.600 67 M HN 0.952 nan 8.290 nan 0.000 0.433 68 D N 2.166 122.816 120.400 0.416 0.000 2.447 68 D HA 0.189 4.829 4.640 0.000 0.000 0.265 68 D C 1.056 177.478 176.300 0.204 0.000 1.250 68 D CA 0.108 54.297 54.000 0.314 0.000 1.046 68 D CB 0.237 41.108 40.800 0.118 0.000 1.095 68 D HN 0.697 nan 8.370 nan 0.000 0.555 69 T N -4.026 110.641 114.554 0.190 0.000 3.025 69 T HA -0.116 4.234 4.350 0.000 0.000 0.270 69 T C 0.696 175.461 174.700 0.108 0.000 1.126 69 T CA 0.844 63.048 62.100 0.173 0.000 1.105 69 T CB -0.287 68.697 68.868 0.194 0.000 0.884 69 T HN 0.353 nan 8.240 nan 0.000 0.522 70 D N 0.997 121.392 120.400 -0.008 0.000 2.349 70 D HA 0.241 4.881 4.640 0.000 0.000 0.214 70 D C 1.524 177.534 176.300 -0.483 0.000 1.063 70 D CA 0.632 54.566 54.000 -0.111 0.000 0.847 70 D CB 0.217 40.966 40.800 -0.085 0.000 0.933 70 D HN 0.613 nan 8.370 nan 0.000 0.513 71 G N 1.141 109.585 108.800 -0.593 0.000 2.137 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 71 G C 0.104 174.755 174.900 -0.415 0.000 1.002 71 G CA -0.277 44.257 45.100 -0.944 0.000 0.702 71 G HN 0.210 nan 8.290 nan 0.000 0.515 72 L N 0.437 121.558 121.223 -0.170 0.000 2.309 72 L HA 0.579 4.919 4.340 0.000 0.000 0.282 72 L C 1.093 178.034 176.870 0.119 0.000 1.036 72 L CA -0.606 54.206 54.840 -0.047 0.000 0.806 72 L CB 1.322 43.358 42.059 -0.039 0.000 1.220 72 L HN 0.088 nan 8.230 nan 0.000 0.429 73 L N 4.237 125.524 121.223 0.106 0.000 2.395 73 L HA 0.386 4.726 4.340 0.000 0.000 0.269 73 L C -0.585 176.430 176.870 0.241 0.000 1.133 73 L CA -0.446 54.486 54.840 0.154 0.000 0.812 73 L CB 0.820 42.912 42.059 0.054 0.000 1.125 73 L HN 0.554 nan 8.230 nan 0.000 0.452 74 Y N -0.310 120.021 120.300 0.053 0.000 2.656 74 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 74 Y C -0.333 175.601 175.900 0.057 0.000 1.179 74 Y CA -1.531 56.591 58.100 0.037 0.000 1.050 74 Y CB 1.011 39.491 38.460 0.033 0.000 1.308 74 Y HN 0.476 nan 8.280 nan 0.000 0.456 75 G N 1.162 109.999 108.800 0.062 0.000 2.320 75 G HA2 0.437 4.398 3.960 0.000 0.000 0.300 75 G HA3 0.437 4.398 3.960 0.000 0.000 0.300 75 G C -0.935 173.997 174.900 0.053 0.000 1.126 75 G CA -0.414 44.675 45.100 -0.018 0.000 0.896 75 G HN 0.717 nan 8.290 nan 0.000 0.436 76 S N 1.313 116.991 115.700 -0.036 0.000 2.541 76 S HA 0.225 4.695 4.470 0.000 0.000 0.283 76 S C 1.174 175.866 174.600 0.154 0.000 1.196 76 S CA -0.672 57.587 58.200 0.099 0.000 1.062 76 S CB 1.367 64.580 63.200 0.023 0.000 1.009 76 S HN 0.545 nan 8.310 nan 0.000 0.502 77 Q N 1.683 121.571 119.800 0.146 0.000 2.230 77 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 77 Q C 0.818 176.895 176.000 0.128 0.000 0.963 77 Q CA 0.864 56.740 55.803 0.122 0.000 0.866 77 Q CB -0.221 28.569 28.738 0.087 0.000 0.931 77 Q HN 0.881 nan 8.270 nan 0.000 0.452 78 T N -1.414 113.187 114.554 0.078 0.000 2.907 78 T HA 0.529 4.880 4.350 0.000 0.000 0.292 78 T C -2.872 171.664 174.700 -0.273 0.000 1.043 78 T CA -2.211 59.853 62.100 -0.061 0.000 1.003 78 T CB 2.850 71.680 68.868 -0.063 0.000 1.084 78 T HN -0.173 nan 8.240 nan 0.000 0.483 79 P HA 0.335 nan 4.420 nan 0.000 0.291 79 P C -1.274 175.799 177.300 -0.377 0.000 1.340 79 P CA -0.323 62.199 63.100 -0.963 0.000 0.799 79 P CB 0.460 31.029 31.700 -1.884 0.000 0.917 80 N N 1.518 120.144 118.700 -0.124 0.000 3.283 80 N HA 0.155 4.895 4.740 0.000 0.000 0.338 80 N C 1.057 176.582 175.510 0.026 0.000 1.517 80 N CA -0.881 52.151 53.050 -0.030 0.000 0.733 80 N CB 0.195 38.669 38.487 -0.022 0.000 1.797 80 N HN 0.239 nan 8.380 nan 0.000 0.637 81 E N -0.635 119.561 120.200 -0.006 0.000 2.209 81 E HA -0.201 4.149 4.350 0.000 0.000 0.196 81 E C 0.452 176.997 176.600 -0.090 0.000 0.993 81 E CA 1.266 57.636 56.400 -0.050 0.000 0.819 81 E CB -0.391 29.275 29.700 -0.057 0.000 0.745 81 E HN 0.638 nan 8.360 nan 0.000 0.477 82 E N -0.104 120.076 120.200 -0.034 0.000 2.482 82 E HA -0.037 4.313 4.350 0.000 0.000 0.196 82 E C 1.219 177.739 176.600 -0.133 0.000 1.047 82 E CA 0.544 56.929 56.400 -0.025 0.000 0.869 82 E CB 0.136 29.915 29.700 0.132 0.000 0.836 82 E HN 0.400 nan 8.360 nan 0.000 0.520 83 C N 0.522 119.760 119.300 -0.103 0.000 2.926 83 C HA 0.260 4.721 4.460 0.000 0.000 0.272 83 C C 1.006 175.903 174.990 -0.155 0.000 1.249 83 C CA -0.517 58.496 59.018 -0.007 0.000 1.691 83 C CB -0.464 27.395 27.740 0.197 0.000 1.983 83 C HN 0.226 nan 8.230 nan 0.000 0.615 84 L N 1.330 122.309 121.223 -0.405 0.000 2.305 84 L HA 0.465 4.806 4.340 0.000 0.000 0.281 84 L C -0.760 175.712 176.870 -0.662 0.000 1.085 84 L CA 0.154 54.704 54.840 -0.482 0.000 0.813 84 L CB 0.645 42.461 42.059 -0.404 0.000 1.157 84 L HN 0.145 nan 8.230 nan 0.000 0.436 85 F N 2.899 122.802 119.950 -0.079 0.000 2.546 85 F HA 0.465 4.992 4.527 0.000 0.000 0.320 85 F C -0.148 175.668 175.800 0.026 0.000 1.076 85 F CA -0.757 57.256 58.000 0.021 0.000 0.928 85 F CB 1.608 40.681 39.000 0.123 0.000 1.189 85 F HN 0.136 nan 8.300 nan 0.000 0.465 86 L N 2.281 123.620 121.223 0.193 0.000 2.295 86 L HA 0.306 4.646 4.340 0.000 0.000 0.288 86 L C 0.062 176.978 176.870 0.078 0.000 1.079 86 L CA -0.237 54.662 54.840 0.098 0.000 0.830 86 L CB 0.709 42.802 42.059 0.057 0.000 1.200 86 L HN 0.660 nan 8.230 nan 0.000 0.438 87 E N 5.271 125.491 120.200 0.033 0.000 2.152 87 E HA 0.271 4.621 4.350 0.000 0.000 0.285 87 E C -0.754 175.744 176.600 -0.169 0.000 1.043 87 E CA -0.659 55.643 56.400 -0.164 0.000 0.839 87 E CB 0.643 30.361 29.700 0.031 0.000 1.069 87 E HN 0.437 nan 8.360 nan 0.000 0.399 88 R N 3.225 123.609 120.500 -0.194 0.000 2.854 88 R HA 0.387 4.727 4.340 0.000 0.000 0.271 88 R C -0.662 175.604 176.300 -0.056 0.000 0.994 88 R CA -1.158 54.885 56.100 -0.095 0.000 0.945 88 R CB 1.126 31.436 30.300 0.016 0.000 1.194 88 R HN 0.544 nan 8.270 nan 0.000 0.476 89 L N 1.129 122.336 121.223 -0.027 0.000 2.417 89 L HA 0.305 4.645 4.340 0.000 0.000 0.268 89 L C -0.288 176.632 176.870 0.083 0.000 1.158 89 L CA 0.353 55.200 54.840 0.013 0.000 0.819 89 L CB 0.607 42.664 42.059 -0.003 0.000 1.112 89 L HN 0.575 nan 8.230 nan 0.000 0.458 90 E N 2.119 122.397 120.200 0.131 0.000 2.308 90 E HA 0.313 4.663 4.350 0.000 0.000 0.275 90 E C -0.767 175.962 176.600 0.214 0.000 0.890 90 E CA -0.292 56.220 56.400 0.187 0.000 0.754 90 E CB 1.197 31.037 29.700 0.234 0.000 1.207 90 E HN 0.597 nan 8.360 nan 0.000 0.426 91 E N 2.655 122.957 120.200 0.171 0.000 2.539 91 E HA -0.336 4.014 4.350 0.000 0.000 0.253 91 E C -0.662 176.009 176.600 0.119 0.000 1.145 91 E CA 0.815 57.310 56.400 0.158 0.000 0.738 91 E CB -1.517 28.335 29.700 0.254 0.000 1.308 91 E HN 0.793 nan 8.360 nan 0.000 0.409 92 N N -2.129 116.624 118.700 0.089 0.000 2.714 92 N HA -0.279 4.462 4.740 0.000 0.000 0.250 92 N C 0.280 175.839 175.510 0.083 0.000 1.117 92 N CA 1.626 54.712 53.050 0.060 0.000 0.719 92 N CB -0.821 37.688 38.487 0.036 0.000 1.081 92 N HN 0.651 nan 8.380 nan 0.000 0.557 93 H N -2.822 116.199 119.070 -0.081 0.000 2.040 93 H HA 0.233 4.789 4.556 0.000 0.000 0.152 93 H C -0.377 174.818 175.328 -0.222 0.000 0.955 93 H CA 0.207 56.118 56.048 -0.228 0.000 0.849 93 H CB 0.217 29.699 29.762 -0.467 0.000 0.800 93 H HN 0.131 nan 8.280 nan 0.000 0.375 94 Y N 1.072 121.354 120.300 -0.030 0.000 2.334 94 Y HA 0.393 4.943 4.550 0.000 0.000 0.325 94 Y C 0.164 176.054 175.900 -0.016 0.000 1.308 94 Y CA -0.529 57.535 58.100 -0.059 0.000 1.389 94 Y CB 0.430 38.916 38.460 0.043 0.000 1.328 94 Y HN 0.199 nan 8.280 nan 0.000 0.532 95 N N -0.213 118.620 118.700 0.221 0.000 2.372 95 N HA 0.439 5.180 4.740 0.000 0.000 0.291 95 N C -0.951 174.604 175.510 0.075 0.000 1.024 95 N CA -0.638 52.448 53.050 0.059 0.000 0.873 95 N CB 1.506 40.039 38.487 0.077 0.000 1.206 95 N HN 0.632 nan 8.380 nan 0.000 0.486 96 T N -1.443 113.050 114.554 -0.101 0.000 2.924 96 T HA 0.624 4.974 4.350 0.000 0.000 0.291 96 T C -1.141 173.373 174.700 -0.309 0.000 1.045 96 T CA -0.609 61.534 62.100 0.070 0.000 1.015 96 T CB 0.984 70.018 68.868 0.278 0.000 1.103 96 T HN 0.275 nan 8.240 nan 0.000 0.496 97 Y N 0.372 120.821 120.300 0.248 0.000 2.349 97 Y HA 0.560 5.110 4.550 0.000 0.000 0.324 97 Y C -0.220 175.804 175.900 0.208 0.000 1.005 97 Y CA -1.083 57.097 58.100 0.133 0.000 1.240 97 Y CB 1.183 39.549 38.460 -0.156 0.000 1.117 97 Y HN 0.584 nan 8.280 nan 0.000 0.463 98 I N 2.033 122.734 120.570 0.218 0.000 2.392 98 I HA 0.234 4.404 4.170 0.000 0.000 0.295 98 I C 0.420 176.672 176.117 0.224 0.000 0.985 98 I CA -0.806 60.505 61.300 0.019 0.000 1.221 98 I CB 1.662 39.501 38.000 -0.269 0.000 1.366 98 I HN 0.521 nan 8.210 nan 0.000 0.467 99 S N 5.704 121.538 115.700 0.223 0.000 2.546 99 S HA -0.032 4.438 4.470 0.000 0.000 0.290 99 S C 1.186 175.732 174.600 -0.091 0.000 1.262 99 S CA -0.034 58.191 58.200 0.042 0.000 1.083 99 S CB 0.343 63.696 63.200 0.255 0.000 0.859 99 S HN 0.757 nan 8.310 nan 0.000 0.495 100 K N 4.600 124.864 120.400 -0.226 0.000 2.026 100 K HA -0.134 4.186 4.320 0.000 0.000 0.208 100 K C 2.099 178.576 176.600 -0.205 0.000 1.048 100 K CA 1.584 57.764 56.287 -0.178 0.000 0.929 100 K CB -0.269 32.112 32.500 -0.198 0.000 0.713 100 K HN 0.735 nan 8.250 nan 0.000 0.439 101 K N -0.401 119.834 120.400 -0.275 0.000 2.152 101 K HA -0.159 4.161 4.320 0.000 0.000 0.206 101 K C 0.712 176.948 176.600 -0.607 0.000 1.048 101 K CA 1.373 57.412 56.287 -0.414 0.000 0.933 101 K CB 0.038 32.258 32.500 -0.466 0.000 0.721 101 K HN 0.353 nan 8.250 nan 0.000 0.447 102 H N -0.998 118.001 119.070 -0.118 0.000 2.469 102 H HA 0.252 4.808 4.556 0.000 0.000 0.286 102 H C 1.044 176.217 175.328 -0.259 0.000 1.106 102 H CA 0.374 56.279 56.048 -0.237 0.000 1.055 102 H CB 0.830 30.472 29.762 -0.200 0.000 1.618 102 H HN 0.265 nan 8.280 nan 0.000 0.559 103 A N 1.564 124.298 122.820 -0.142 0.000 1.948 103 A HA -0.207 4.113 4.320 0.000 0.000 0.220 103 A C 2.313 179.815 177.584 -0.137 0.000 1.177 103 A CA 1.778 53.739 52.037 -0.126 0.000 0.636 103 A CB -0.063 18.881 19.000 -0.093 0.000 0.815 103 A HN 0.438 nan 8.150 nan 0.000 0.449 104 E N 0.776 120.886 120.200 -0.149 0.000 2.338 104 E HA -0.168 4.183 4.350 0.000 0.000 0.197 104 E C 1.176 177.673 176.600 -0.172 0.000 1.007 104 E CA 1.402 57.726 56.400 -0.127 0.000 0.849 104 E CB -0.339 29.292 29.700 -0.115 0.000 0.774 104 E HN 0.685 nan 8.360 nan 0.000 0.506 105 K N 0.265 120.476 120.400 -0.315 0.000 2.374 105 K HA 0.086 4.406 4.320 0.000 0.000 0.196 105 K C -0.201 176.254 176.600 -0.242 0.000 1.023 105 K CA 0.150 56.167 56.287 -0.450 0.000 1.103 105 K CB 0.088 31.872 32.500 -1.194 0.000 0.848 105 K HN -0.057 nan 8.250 nan 0.000 0.528 106 N N 0.594 119.191 118.700 -0.172 0.000 2.727 106 N HA -0.157 4.583 4.740 0.000 0.000 0.251 106 N C -1.680 173.832 175.510 0.003 0.000 1.040 106 N CA 0.713 53.658 53.050 -0.174 0.000 0.712 106 N CB -1.115 37.399 38.487 0.045 0.000 0.912 106 N HN 0.254 nan 8.380 nan 0.000 0.545 107 W N 0.781 121.964 121.300 -0.196 0.000 2.316 107 W HA 0.470 5.130 4.660 0.000 0.000 0.308 107 W C 0.379 176.831 176.519 -0.111 0.000 1.106 107 W CA -0.640 56.683 57.345 -0.037 0.000 1.262 107 W CB -0.318 29.159 29.460 0.028 0.000 1.233 107 W HN -0.008 nan 8.180 nan 0.000 0.447 108 F N 1.269 121.353 119.950 0.223 0.000 2.450 108 F HA 0.484 5.011 4.527 0.000 0.000 0.328 108 F C 0.463 176.350 175.800 0.145 0.000 1.068 108 F CA -1.335 56.765 58.000 0.167 0.000 1.007 108 F CB 0.388 39.430 39.000 0.069 0.000 1.251 108 F HN -0.271 nan 8.300 nan 0.000 0.492 109 V N 1.215 121.343 119.914 0.356 0.000 2.530 109 V HA 0.679 4.799 4.120 0.000 0.000 0.282 109 V C 0.333 176.619 176.094 0.320 0.000 1.048 109 V CA -0.039 62.356 62.300 0.159 0.000 0.997 109 V CB 0.661 32.389 31.823 -0.159 0.000 0.987 109 V HN 0.897 nan 8.190 nan 0.000 0.477 110 G N 4.339 113.281 108.800 0.236 0.000 2.720 110 G HA2 0.646 4.606 3.960 0.000 0.000 0.295 110 G HA3 0.646 4.606 3.960 0.000 0.000 0.295 110 G C -1.784 173.169 174.900 0.089 0.000 1.437 110 G CA -0.698 44.519 45.100 0.195 0.000 0.886 110 G HN 0.571 nan 8.290 nan 0.000 0.509 111 L N 0.930 122.142 121.223 -0.019 0.000 2.362 111 L HA 0.526 4.866 4.340 0.000 0.000 0.271 111 L C 0.361 177.146 176.870 -0.142 0.000 1.002 111 L CA -0.985 53.807 54.840 -0.079 0.000 0.818 111 L CB 2.410 44.419 42.059 -0.083 0.000 1.298 111 L HN 0.403 nan 8.230 nan 0.000 0.420 112 K N 1.226 121.543 120.400 -0.139 0.000 2.102 112 K HA 0.222 4.542 4.320 0.000 0.000 0.244 112 K C 0.624 177.150 176.600 -0.122 0.000 1.021 112 K CA -0.514 55.696 56.287 -0.127 0.000 0.913 112 K CB 1.093 33.528 32.500 -0.109 0.000 1.062 112 K HN 0.424 nan 8.250 nan 0.000 0.485 113 K N 0.903 121.258 120.400 -0.075 0.000 2.147 113 K HA -0.160 4.161 4.320 0.000 0.000 0.205 113 K C 1.244 177.880 176.600 0.060 0.000 1.049 113 K CA 1.690 57.974 56.287 -0.005 0.000 0.936 113 K CB -0.144 32.344 32.500 -0.021 0.000 0.722 113 K HN 0.503 nan 8.250 nan 0.000 0.446 114 N N -0.324 118.348 118.700 -0.046 0.000 2.449 114 N HA 0.006 4.746 4.740 0.000 0.000 0.191 114 N C 0.893 176.244 175.510 -0.266 0.000 1.161 114 N CA 0.878 53.893 53.050 -0.059 0.000 0.863 114 N CB 0.429 38.884 38.487 -0.053 0.000 0.980 114 N HN 0.220 nan 8.380 nan 0.000 0.458 115 G N -0.664 107.765 108.800 -0.618 0.000 2.176 115 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 115 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 115 G C 0.045 174.707 174.900 -0.397 0.000 0.979 115 G CA 0.418 44.919 45.100 -0.998 0.000 0.641 115 G HN 0.855 nan 8.290 nan 0.000 0.530 116 S N -0.237 115.319 115.700 -0.240 0.000 2.586 116 S HA 0.592 5.063 4.470 0.000 0.000 0.274 116 S C 1.079 175.610 174.600 -0.115 0.000 1.281 116 S CA -0.193 57.924 58.200 -0.138 0.000 1.035 116 S CB 1.560 64.701 63.200 -0.098 0.000 0.962 116 S HN 1.763 nan 8.310 nan 0.000 0.512 117 C N 2.196 121.451 119.300 -0.075 0.000 2.657 117 C HA 0.547 5.007 4.460 0.000 0.000 0.404 117 C C 0.384 175.342 174.990 -0.053 0.000 1.291 117 C CA -0.851 58.137 59.018 -0.049 0.000 2.218 117 C CB -0.776 26.948 27.740 -0.026 0.000 2.687 117 C HN 1.002 nan 8.230 nan 0.000 0.634 118 K N 1.304 121.678 120.400 -0.043 0.000 2.098 118 K HA 0.410 4.730 4.320 0.000 0.000 0.261 118 K C 0.116 176.676 176.600 -0.067 0.000 0.987 118 K CA -0.412 55.840 56.287 -0.058 0.000 0.916 118 K CB 0.654 33.117 32.500 -0.062 0.000 1.039 118 K HN 0.778 nan 8.250 nan 0.000 0.455 119 R N 1.172 121.614 120.500 -0.096 0.000 2.357 119 R HA 0.090 4.430 4.340 0.000 0.000 0.296 119 R C 1.244 177.410 176.300 -0.225 0.000 1.052 119 R CA -0.096 55.909 56.100 -0.158 0.000 0.988 119 R CB 1.019 31.223 30.300 -0.161 0.000 1.025 119 R HN 0.953 nan 8.270 nan 0.000 0.469 120 G N 4.135 112.709 108.800 -0.376 0.000 2.574 120 G HA2 -0.249 3.712 3.960 0.000 0.000 0.220 120 G HA3 -0.249 3.712 3.960 0.000 0.000 0.220 120 G C -0.962 173.585 174.900 -0.587 0.000 1.173 120 G CA 0.710 45.483 45.100 -0.545 0.000 0.772 120 G HN 0.488 nan 8.290 nan 0.000 0.585 121 P HA -0.043 nan 4.420 nan 0.000 0.223 121 P C 1.583 178.904 177.300 0.035 0.000 1.144 121 P CA 0.787 63.796 63.100 -0.152 0.000 0.783 121 P CB 0.153 31.785 31.700 -0.114 0.000 0.771 122 R N -1.040 119.440 120.500 -0.033 0.000 2.359 122 R HA 0.169 4.509 4.340 0.000 0.000 0.231 122 R C 0.851 177.161 176.300 0.017 0.000 0.913 122 R CA 0.417 56.531 56.100 0.024 0.000 1.075 122 R CB -0.867 29.418 30.300 -0.025 0.000 1.087 122 R HN 0.281 nan 8.270 nan 0.000 0.515 123 T N -0.561 114.022 114.554 0.050 0.000 2.943 123 T HA 0.586 4.936 4.350 0.000 0.000 0.284 123 T C -0.302 174.466 174.700 0.114 0.000 1.015 123 T CA -0.598 61.492 62.100 -0.016 0.000 1.042 123 T CB 1.657 70.613 68.868 0.146 0.000 1.055 123 T HN 0.489 nan 8.240 nan 0.000 0.500 124 H N -2.188 116.872 119.070 -0.016 0.000 3.005 124 H HA 0.402 4.959 4.556 0.000 0.000 0.311 124 H C -1.862 173.306 175.328 -0.268 0.000 1.366 124 H CA -1.234 54.826 56.048 0.021 0.000 1.210 124 H CB -0.535 29.296 29.762 0.115 0.000 1.894 124 H HN 0.557 nan 8.280 nan 0.000 0.520 125 Y N 0.971 121.336 120.300 0.108 0.000 2.788 125 Y HA 0.271 4.822 4.550 0.000 0.000 0.341 125 Y C 2.028 177.971 175.900 0.073 0.000 1.258 125 Y CA 2.562 60.651 58.100 -0.018 0.000 1.503 125 Y CB 0.326 38.876 38.460 0.150 0.000 1.325 125 Y HN 1.202 nan 8.280 nan 0.000 0.614 126 G N 1.191 110.087 108.800 0.159 0.000 2.234 126 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 126 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 126 G C 0.119 175.016 174.900 -0.005 0.000 0.997 126 G CA -0.121 45.042 45.100 0.106 0.000 0.623 126 G HN 0.553 nan 8.290 nan 0.000 0.514 127 Q N 0.118 119.830 119.800 -0.147 0.000 2.306 127 Q HA 0.501 4.841 4.340 0.000 0.000 0.241 127 Q C 0.971 176.822 176.000 -0.248 0.000 0.948 127 Q CA -0.548 55.115 55.803 -0.233 0.000 0.886 127 Q CB 0.879 29.371 28.738 -0.410 0.000 1.227 127 Q HN 0.061 nan 8.270 nan 0.000 0.457 128 K N 0.759 121.018 120.400 -0.234 0.000 2.305 128 K HA -0.004 4.316 4.320 0.000 0.000 0.199 128 K C 1.644 178.030 176.600 -0.357 0.000 1.047 128 K CA 0.777 56.891 56.287 -0.290 0.000 0.976 128 K CB -0.024 32.335 32.500 -0.235 0.000 0.765 128 K HN 0.669 nan 8.250 nan 0.000 0.474 129 A N 1.963 124.597 122.820 -0.311 0.000 2.019 129 A HA -0.109 4.212 4.320 0.000 0.000 0.219 129 A C 1.996 179.376 177.584 -0.340 0.000 1.164 129 A CA 1.127 52.976 52.037 -0.314 0.000 0.644 129 A CB -0.645 18.219 19.000 -0.226 0.000 0.805 129 A HN 0.444 nan 8.150 nan 0.000 0.449 130 I N -3.230 117.151 120.570 -0.314 0.000 3.793 130 I HA 0.294 4.464 4.170 0.000 0.000 0.315 130 I C -0.232 175.811 176.117 -0.124 0.000 1.275 130 I CA -0.122 61.081 61.300 -0.163 0.000 1.214 130 I CB -0.067 37.700 38.000 -0.389 0.000 1.018 130 I HN -0.015 nan 8.210 nan 0.000 0.439 131 L N 2.237 123.223 121.223 -0.396 0.000 2.260 131 L HA 0.440 4.780 4.340 0.000 0.000 0.289 131 L C -0.937 175.624 176.870 -0.514 0.000 1.057 131 L CA -0.170 54.434 54.840 -0.392 0.000 0.811 131 L CB 0.538 42.161 42.059 -0.728 0.000 1.184 131 L HN 0.038 nan 8.230 nan 0.000 0.429 132 F N 3.538 123.516 119.950 0.045 0.000 2.538 132 F HA 0.590 5.117 4.527 0.000 0.000 0.325 132 F C -0.295 175.660 175.800 0.258 0.000 1.066 132 F CA -0.812 57.273 58.000 0.142 0.000 0.946 132 F CB 1.928 41.070 39.000 0.236 0.000 1.199 132 F HN 0.156 nan 8.300 nan 0.000 0.473 133 L N 4.600 126.102 121.223 0.464 0.000 2.376 133 L HA 0.553 4.893 4.340 0.000 0.000 0.275 133 L C -2.555 174.513 176.870 0.331 0.000 0.987 133 L CA -2.330 52.721 54.840 0.352 0.000 0.828 133 L CB 2.105 44.384 42.059 0.366 0.000 1.249 133 L HN 0.209 nan 8.230 nan 0.000 0.409 134 P HA 0.241 nan 4.420 nan 0.000 0.284 134 P C -1.048 176.345 177.300 0.155 0.000 1.343 134 P CA -0.156 63.068 63.100 0.208 0.000 0.826 134 P CB 0.449 32.253 31.700 0.173 0.000 0.956 135 L N 6.316 127.650 121.223 0.185 0.000 2.334 135 L HA 0.502 4.843 4.340 0.000 0.000 0.275 135 L C -1.787 175.137 176.870 0.091 0.000 1.036 135 L CA -2.708 52.212 54.840 0.132 0.000 0.807 135 L CB 1.485 43.648 42.059 0.174 0.000 1.231 135 L HN 0.161 nan 8.230 nan 0.000 0.438 136 P HA 0.070 nan 4.420 nan 0.000 0.272 136 P C -0.277 177.026 177.300 0.005 0.000 1.223 136 P CA -0.253 62.862 63.100 0.025 0.000 0.784 136 P CB 1.111 32.819 31.700 0.013 0.000 0.923 137 V N 0.000 119.908 119.914 -0.010 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 137 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556