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 2hz9_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYVTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG 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 0.000 175.830 175.800 0.050 0.000 0.967 1 F CA 0.000 58.030 58.000 0.050 0.000 1.383 1 F CB 0.000 39.022 39.000 0.037 0.000 1.145 2 N N 3.124 121.837 118.700 0.021 0.000 2.430 2 N HA 0.493 5.233 4.740 0.000 0.000 0.265 2 N C -0.573 174.869 175.510 -0.113 0.000 1.100 2 N CA 0.128 53.163 53.050 -0.024 0.000 0.961 2 N CB 1.646 40.149 38.487 0.027 0.000 1.075 2 N HN 0.289 nan 8.380 nan 0.000 0.478 3 L N 3.433 124.560 121.223 -0.160 0.000 2.330 3 L HA 0.595 4.936 4.340 0.000 0.000 0.271 3 L C -1.907 174.913 176.870 -0.082 0.000 1.013 3 L CA -1.786 52.950 54.840 -0.173 0.000 0.816 3 L CB 1.761 43.665 42.059 -0.258 0.000 1.287 3 L HN 0.267 nan 8.230 nan 0.000 0.435 4 P HA 0.362 nan 4.420 nan 0.000 0.279 4 P C -2.654 174.617 177.300 -0.049 0.000 1.276 4 P CA -1.807 61.270 63.100 -0.037 0.000 0.801 4 P CB -0.377 31.309 31.700 -0.024 0.000 1.127 5 P HA 0.117 nan 4.420 nan 0.000 0.261 5 P C 0.214 177.438 177.300 -0.127 0.000 1.183 5 P CA 0.606 63.667 63.100 -0.065 0.000 0.761 5 P CB -0.173 31.501 31.700 -0.043 0.000 0.785 6 G N 2.384 111.086 108.800 -0.164 0.000 2.327 6 G HA2 0.430 4.391 3.960 0.000 0.000 0.302 6 G HA3 0.430 4.391 3.960 0.000 0.000 0.302 6 G C -0.421 174.248 174.900 -0.385 0.000 1.113 6 G CA -0.098 44.807 45.100 -0.325 0.000 0.921 6 G HN 0.554 nan 8.290 nan 0.000 0.425 7 N N 1.355 119.672 118.700 -0.639 0.000 3.193 7 N HA 0.111 4.851 4.740 0.000 0.000 0.234 7 N C -1.176 174.098 175.510 -0.394 0.000 1.267 7 N CA -0.601 52.209 53.050 -0.400 0.000 0.875 7 N CB 0.435 38.815 38.487 -0.177 0.000 1.592 7 N HN 0.345 nan 8.380 nan 0.000 0.648 8 Y N 1.975 122.300 120.300 0.043 0.000 2.681 8 Y HA 0.407 4.957 4.550 0.000 0.000 0.267 8 Y C 1.570 177.493 175.900 0.039 0.000 1.166 8 Y CA -0.434 57.695 58.100 0.048 0.000 1.209 8 Y CB 0.508 39.005 38.460 0.062 0.000 1.161 8 Y HN 0.374 nan 8.280 nan 0.000 0.534 9 K N 0.922 121.387 120.400 0.109 0.000 2.001 9 K HA -0.019 4.301 4.320 0.000 0.000 0.208 9 K C 0.424 177.064 176.600 0.066 0.000 1.048 9 K CA 1.112 57.447 56.287 0.080 0.000 0.932 9 K CB 0.131 32.656 32.500 0.040 0.000 0.715 9 K HN 0.194 nan 8.250 nan 0.000 0.437 10 K N 1.209 121.640 120.400 0.052 0.000 2.123 10 K HA 0.280 4.600 4.320 0.000 0.000 0.248 10 K C -2.539 174.088 176.600 0.046 0.000 0.969 10 K CA -2.179 54.131 56.287 0.038 0.000 0.882 10 K CB 1.171 33.683 32.500 0.021 0.000 1.080 10 K HN -0.063 nan 8.250 nan 0.000 0.441 11 P HA 0.049 nan 4.420 nan 0.000 0.272 11 P C -0.625 176.688 177.300 0.021 0.000 1.230 11 P CA -0.332 62.780 63.100 0.020 0.000 0.788 11 P CB 0.850 32.547 31.700 -0.006 0.000 0.949 12 V N -0.956 118.974 119.914 0.026 0.000 3.160 12 V HA 0.601 4.721 4.120 0.000 0.000 0.310 12 V C -0.793 175.323 176.094 0.036 0.000 1.181 12 V CA -1.200 61.124 62.300 0.040 0.000 1.047 12 V CB 1.821 33.691 31.823 0.079 0.000 1.068 12 V HN 0.280 nan 8.190 nan 0.000 0.441 13 L N 1.724 122.988 121.223 0.069 0.000 2.325 13 L HA 0.574 4.915 4.340 0.000 0.000 0.278 13 L C -0.742 176.296 176.870 0.281 0.000 1.023 13 L CA -0.626 54.283 54.840 0.115 0.000 0.811 13 L CB 1.783 43.843 42.059 0.001 0.000 1.249 13 L HN 0.520 nan 8.230 nan 0.000 0.431 14 L N 3.563 124.985 121.223 0.331 0.000 2.272 14 L HA 0.292 4.633 4.340 0.000 0.000 0.284 14 L C -0.806 176.437 176.870 0.622 0.000 1.045 14 L CA -0.505 54.570 54.840 0.392 0.000 0.842 14 L CB 0.595 42.708 42.059 0.090 0.000 1.224 14 L HN 0.466 nan 8.230 nan 0.000 0.430 15 Y N 3.793 124.360 120.300 0.445 0.000 2.404 15 Y HA 0.180 4.730 4.550 0.000 0.000 0.344 15 Y C 0.127 176.061 175.900 0.057 0.000 0.995 15 Y CA -0.313 57.883 58.100 0.160 0.000 1.201 15 Y CB 0.987 39.501 38.460 0.090 0.000 1.151 15 Y HN 0.591 nan 8.280 nan 0.000 0.517 16 C N 6.731 125.682 119.300 -0.581 0.000 2.325 16 C HA 0.264 4.724 4.460 0.000 0.000 0.347 16 C C 1.608 176.038 174.990 -0.933 0.000 1.263 16 C CA 0.286 58.764 59.018 -0.901 0.000 1.806 16 C CB -0.972 26.297 27.740 -0.786 0.000 2.405 16 C HN 1.060 nan 8.230 nan 0.000 0.537 17 S N 4.379 119.669 115.700 -0.683 0.000 2.447 17 S HA -0.152 4.318 4.470 0.000 0.000 0.233 17 S C 1.639 176.007 174.600 -0.388 0.000 1.006 17 S CA 1.460 59.387 58.200 -0.454 0.000 0.957 17 S CB -0.444 62.588 63.200 -0.279 0.000 0.773 17 S HN 0.884 nan 8.310 nan 0.000 0.507 18 N N 2.751 121.202 118.700 -0.415 0.000 2.013 18 N HA -0.034 4.706 4.740 0.000 0.000 0.195 18 N C 1.564 176.946 175.510 -0.215 0.000 1.051 18 N CA 2.114 54.993 53.050 -0.285 0.000 0.851 18 N CB -0.980 37.340 38.487 -0.277 0.000 1.044 18 N HN 0.530 nan 8.380 nan 0.000 0.422 19 G N -2.888 105.791 108.800 -0.202 0.000 3.228 19 G HA2 0.359 4.319 3.960 0.000 0.000 0.245 19 G HA3 0.359 4.319 3.960 0.000 0.000 0.245 19 G C 0.599 175.274 174.900 -0.375 0.000 1.051 19 G CA 0.293 45.309 45.100 -0.139 0.000 0.809 19 G HN 0.655 nan 8.290 nan 0.000 0.531 20 G N 0.071 108.545 108.800 -0.544 0.000 2.176 20 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 20 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 20 G C 0.043 174.450 174.900 -0.822 0.000 1.024 20 G CA 0.307 44.925 45.100 -0.803 0.000 0.755 20 G HN 0.711 nan 8.290 nan 0.000 0.507 21 H N -1.328 117.404 119.070 -0.563 0.000 2.488 21 H HA 0.672 5.228 4.556 0.000 0.000 0.347 21 H C 0.024 175.098 175.328 -0.425 0.000 1.174 21 H CA -0.288 55.529 56.048 -0.385 0.000 1.307 21 H CB 0.654 30.310 29.762 -0.176 0.000 1.517 21 H HN 0.121 nan 8.280 nan 0.000 0.554 22 F N 1.141 121.202 119.950 0.184 0.000 2.404 22 F HA 0.176 4.703 4.527 0.000 0.000 0.339 22 F C -0.016 175.882 175.800 0.164 0.000 1.105 22 F CA -0.905 57.207 58.000 0.187 0.000 1.087 22 F CB 0.690 39.788 39.000 0.163 0.000 1.143 22 F HN 0.269 nan 8.300 nan 0.000 0.491 23 L N 4.296 125.722 121.223 0.338 0.000 2.490 23 L HA 0.263 4.604 4.340 0.000 0.000 0.274 23 L C -0.050 176.903 176.870 0.138 0.000 1.201 23 L CA 0.355 55.307 54.840 0.186 0.000 0.869 23 L CB 0.174 42.266 42.059 0.055 0.000 1.123 23 L HN 0.723 nan 8.230 nan 0.000 0.484 24 R N 5.099 125.653 120.500 0.091 0.000 2.628 24 R HA 0.619 4.959 4.340 0.000 0.000 0.288 24 R C -1.565 174.755 176.300 0.032 0.000 0.980 24 R CA -0.619 55.530 56.100 0.083 0.000 0.891 24 R CB 1.105 31.471 30.300 0.109 0.000 1.188 24 R HN 0.729 nan 8.270 nan 0.000 0.450 25 I N 6.483 127.069 120.570 0.027 0.000 2.405 25 I HA 0.240 4.410 4.170 0.000 0.000 0.280 25 I C -0.210 175.866 176.117 -0.068 0.000 1.027 25 I CA -0.673 60.617 61.300 -0.017 0.000 1.161 25 I CB 1.419 39.403 38.000 -0.027 0.000 1.300 25 I HN 0.460 nan 8.210 nan 0.000 0.463 26 L N 7.482 128.626 121.223 -0.131 0.000 2.453 26 L HA 0.228 4.568 4.340 0.000 0.000 0.261 26 L C -1.269 175.442 176.870 -0.265 0.000 1.179 26 L CA -1.329 53.324 54.840 -0.311 0.000 0.813 26 L CB 0.365 42.307 42.059 -0.195 0.000 1.110 26 L HN 0.295 nan 8.230 nan 0.000 0.466 27 P HA -0.189 nan 4.420 nan 0.000 0.217 27 P C 0.628 177.883 177.300 -0.076 0.000 1.148 27 P CA 1.194 64.198 63.100 -0.161 0.000 0.828 27 P CB 0.007 31.629 31.700 -0.131 0.000 0.783 28 D N -1.830 118.526 120.400 -0.074 0.000 2.363 28 D HA 0.030 4.670 4.640 0.000 0.000 0.226 28 D C 1.417 177.716 176.300 -0.002 0.000 1.020 28 D CA 0.833 54.816 54.000 -0.029 0.000 0.892 28 D CB -0.984 39.798 40.800 -0.029 0.000 0.900 28 D HN 0.255 nan 8.370 nan 0.000 0.531 29 G N -0.787 108.012 108.800 -0.002 0.000 2.175 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 29 G C 0.443 175.381 174.900 0.062 0.000 0.982 29 G CA 0.260 45.392 45.100 0.053 0.000 0.641 29 G HN 0.477 nan 8.290 nan 0.000 0.527 30 T N 0.649 115.213 114.554 0.017 0.000 2.918 30 T HA 0.495 4.845 4.350 0.000 0.000 0.302 30 T C 0.273 174.979 174.700 0.009 0.000 1.045 30 T CA 0.329 62.439 62.100 0.017 0.000 1.114 30 T CB 2.157 71.019 68.868 -0.010 0.000 0.965 30 T HN 0.529 nan 8.240 nan 0.000 0.540 31 V N 4.196 124.122 119.914 0.020 0.000 2.604 31 V HA 0.623 4.744 4.120 0.000 0.000 0.305 31 V C -0.441 175.652 176.094 -0.001 0.000 1.043 31 V CA -0.704 61.600 62.300 0.008 0.000 0.888 31 V CB 1.949 33.781 31.823 0.014 0.000 0.995 31 V HN 1.120 nan 8.190 nan 0.000 0.429 32 D N 2.825 123.223 120.400 -0.003 0.000 3.376 32 D HA 0.590 5.231 4.640 0.000 0.000 0.344 32 D C -0.313 175.985 176.300 -0.005 0.000 1.428 32 D CA -0.111 53.876 54.000 -0.022 0.000 0.949 32 D CB 1.428 42.207 40.800 -0.034 0.000 1.451 32 D HN 0.777 nan 8.370 nan 0.000 0.578 33 G N -1.637 107.133 108.800 -0.050 0.000 2.612 33 G HA2 0.559 4.519 3.960 0.000 0.000 0.298 33 G HA3 0.559 4.519 3.960 0.000 0.000 0.298 33 G C -1.423 173.523 174.900 0.077 0.000 1.336 33 G CA -0.455 44.652 45.100 0.012 0.000 0.953 33 G HN 0.538 nan 8.290 nan 0.000 0.482 34 T N -0.634 114.075 114.554 0.259 0.000 2.909 34 T HA 0.430 4.780 4.350 0.000 0.000 0.299 34 T C 0.767 175.682 174.700 0.360 0.000 1.073 34 T CA -0.642 61.652 62.100 0.323 0.000 0.999 34 T CB 1.746 70.750 68.868 0.228 0.000 1.098 34 T HN 0.399 nan 8.240 nan 0.000 0.477 35 R N 1.040 121.689 120.500 0.248 0.000 2.297 35 R HA 0.109 4.449 4.340 0.000 0.000 0.197 35 R C -0.056 176.423 176.300 0.298 0.000 0.943 35 R CA -0.031 56.141 56.100 0.119 0.000 1.038 35 R CB 0.133 30.394 30.300 -0.066 0.000 0.957 35 R HN 0.511 nan 8.270 nan 0.000 0.484 36 D N 1.604 122.165 120.400 0.267 0.000 2.367 36 D HA -0.050 4.591 4.640 0.000 0.000 0.255 36 D C 1.052 177.460 176.300 0.180 0.000 1.300 36 D CA -0.060 54.059 54.000 0.198 0.000 0.959 36 D CB 0.576 41.452 40.800 0.126 0.000 1.064 36 D HN 0.163 nan 8.370 nan 0.000 0.509 37 R N 1.429 122.025 120.500 0.160 0.000 2.293 37 R HA -0.127 4.213 4.340 0.000 0.000 0.219 37 R C 1.272 177.467 176.300 -0.176 0.000 1.091 37 R CA 1.536 57.546 56.100 -0.150 0.000 1.004 37 R CB -0.316 29.950 30.300 -0.058 0.000 0.865 37 R HN 0.270 nan 8.270 nan 0.000 0.469 38 S N -0.724 114.939 115.700 -0.061 0.000 2.556 38 S HA -0.011 4.459 4.470 0.000 0.000 0.216 38 S C 0.349 174.912 174.600 -0.062 0.000 0.970 38 S CA -0.481 57.680 58.200 -0.064 0.000 0.912 38 S CB -0.084 63.098 63.200 -0.030 0.000 0.790 38 S HN 0.348 nan 8.310 nan 0.000 0.504 39 D N 1.706 122.081 120.400 -0.041 0.000 2.488 39 D HA -0.001 4.639 4.640 0.000 0.000 0.238 39 D C 0.481 176.725 176.300 -0.094 0.000 1.138 39 D CA 0.206 54.192 54.000 -0.023 0.000 0.873 39 D CB 0.834 41.666 40.800 0.053 0.000 1.183 39 D HN 0.205 nan 8.370 nan 0.000 0.458 40 Q N 2.240 121.933 119.800 -0.179 0.000 2.444 40 Q HA -0.061 4.280 4.340 0.000 0.000 0.206 40 Q C 0.422 176.175 176.000 -0.411 0.000 0.948 40 Q CA 0.686 56.303 55.803 -0.310 0.000 0.946 40 Q CB -0.026 28.479 28.738 -0.387 0.000 1.027 40 Q HN 0.591 nan 8.270 nan 0.000 0.513 41 H N -0.460 118.599 119.070 -0.018 0.000 2.505 41 H HA 0.199 4.755 4.556 0.000 0.000 0.286 41 H C 1.490 176.810 175.328 -0.014 0.000 1.072 41 H CA -0.086 55.951 56.048 -0.018 0.000 1.141 41 H CB 0.283 30.042 29.762 -0.006 0.000 1.550 41 H HN 0.193 nan 8.280 nan 0.000 0.547 42 I N -2.437 118.156 120.570 0.038 0.000 4.057 42 I HA 0.209 4.379 4.170 0.000 0.000 0.334 42 I C -0.325 175.781 176.117 -0.018 0.000 1.308 42 I CA -0.309 61.011 61.300 0.033 0.000 1.125 42 I CB 0.359 38.379 38.000 0.033 0.000 1.034 42 I HN -0.119 nan 8.210 nan 0.000 0.401 43 Q N 3.083 122.854 119.800 -0.048 0.000 2.307 43 Q HA 0.563 4.903 4.340 0.000 0.000 0.261 43 Q C -0.956 175.019 176.000 -0.042 0.000 1.051 43 Q CA 0.608 56.378 55.803 -0.055 0.000 0.911 43 Q CB 1.209 29.904 28.738 -0.070 0.000 1.227 43 Q HN 0.459 nan 8.270 nan 0.000 0.418 44 L N 1.987 123.190 121.223 -0.034 0.000 2.346 44 L HA 0.536 4.876 4.340 0.000 0.000 0.274 44 L C -0.332 176.522 176.870 -0.027 0.000 1.007 44 L CA -1.228 53.584 54.840 -0.047 0.000 0.818 44 L CB 1.813 43.831 42.059 -0.069 0.000 1.284 44 L HN 0.404 nan 8.230 nan 0.000 0.424 45 Q N 2.560 122.339 119.800 -0.034 0.000 2.348 45 Q HA 0.534 4.874 4.340 0.000 0.000 0.265 45 Q C -1.452 174.563 176.000 0.025 0.000 0.998 45 Q CA -0.382 55.423 55.803 0.004 0.000 0.831 45 Q CB 1.516 30.246 28.738 -0.012 0.000 1.251 45 Q HN 0.420 nan 8.270 nan 0.000 0.456 46 L N 2.397 123.664 121.223 0.073 0.000 2.379 46 L HA 0.730 5.070 4.340 0.000 0.000 0.269 46 L C -0.190 176.674 176.870 -0.011 0.000 1.084 46 L CA 0.218 55.086 54.840 0.047 0.000 0.802 46 L CB 1.701 43.839 42.059 0.132 0.000 1.175 46 L HN 0.881 nan 8.230 nan 0.000 0.448 47 S N 0.568 116.185 115.700 -0.138 0.000 2.541 47 S HA 0.920 5.390 4.470 0.000 0.000 0.271 47 S C -0.892 173.528 174.600 -0.301 0.000 1.133 47 S CA -0.703 57.404 58.200 -0.155 0.000 0.876 47 S CB 1.552 64.805 63.200 0.087 0.000 1.105 47 S HN 0.802 nan 8.310 nan 0.000 0.470 48 A N 0.897 123.526 122.820 -0.318 0.000 2.295 48 A HA 0.806 5.126 4.320 0.000 0.000 0.318 48 A C 0.539 178.105 177.584 -0.031 0.000 1.134 48 A CA -0.347 51.549 52.037 -0.234 0.000 0.827 48 A CB 1.093 20.018 19.000 -0.124 0.000 1.136 48 A HN 0.988 nan 8.150 nan 0.000 0.493 49 E N 0.838 120.996 120.200 -0.070 0.000 2.933 49 E HA 0.316 4.666 4.350 0.000 0.000 0.301 49 E C 0.512 177.114 176.600 0.004 0.000 0.836 49 E CA 0.682 57.075 56.400 -0.012 0.000 1.213 49 E CB 0.131 29.750 29.700 -0.135 0.000 2.349 49 E HN 0.568 nan 8.360 nan 0.000 0.558 50 S N -0.234 115.461 115.700 -0.009 0.000 2.707 50 S HA 0.387 4.857 4.470 0.000 0.000 0.276 50 S C -0.614 174.031 174.600 0.075 0.000 1.179 50 S CA -0.650 57.572 58.200 0.036 0.000 0.992 50 S CB 1.297 64.515 63.200 0.030 0.000 1.030 50 S HN 0.254 nan 8.310 nan 0.000 0.554 51 V N 1.919 121.911 119.914 0.131 0.000 2.557 51 V HA 0.299 4.419 4.120 0.000 0.000 0.301 51 V C 1.464 177.686 176.094 0.213 0.000 1.026 51 V CA 1.452 63.866 62.300 0.191 0.000 1.137 51 V CB -0.357 31.627 31.823 0.269 0.000 0.917 51 V HN 1.255 nan 8.190 nan 0.000 0.484 52 G N 3.827 112.693 108.800 0.110 0.000 2.179 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 52 G C -0.018 174.919 174.900 0.062 0.000 0.977 52 G CA 0.247 45.364 45.100 0.027 0.000 0.641 52 G HN 0.704 nan 8.290 nan 0.000 0.533 53 E N -0.225 119.995 120.200 0.034 0.000 2.183 53 E HA 0.619 4.969 4.350 0.000 0.000 0.271 53 E C 0.063 176.584 176.600 -0.132 0.000 0.919 53 E CA -0.489 55.885 56.400 -0.044 0.000 0.781 53 E CB 2.762 32.403 29.700 -0.099 0.000 1.140 53 E HN 0.801 nan 8.360 nan 0.000 0.402 54 V N -0.332 119.499 119.914 -0.138 0.000 3.078 54 V HA 0.565 4.685 4.120 0.000 0.000 0.311 54 V C -1.451 174.516 176.094 -0.212 0.000 1.138 54 V CA -0.940 61.240 62.300 -0.200 0.000 1.007 54 V CB 1.142 32.913 31.823 -0.086 0.000 1.045 54 V HN 0.550 nan 8.190 nan 0.000 0.432 55 Y N 1.528 121.834 120.300 0.010 0.000 2.420 55 Y HA 0.771 5.321 4.550 0.000 0.000 0.334 55 Y C 0.106 176.053 175.900 0.078 0.000 1.094 55 Y CA -1.018 57.146 58.100 0.107 0.000 1.126 55 Y CB 2.000 40.534 38.460 0.123 0.000 1.217 55 Y HN 0.572 nan 8.280 nan 0.000 0.462 56 I N 3.438 124.163 120.570 0.259 0.000 2.420 56 I HA 0.312 4.482 4.170 0.000 0.000 0.282 56 I C -0.587 175.549 176.117 0.032 0.000 1.019 56 I CA -0.618 60.694 61.300 0.021 0.000 1.130 56 I CB 1.152 39.021 38.000 -0.218 0.000 1.262 56 I HN 0.422 nan 8.210 nan 0.000 0.454 57 K N 4.361 124.728 120.400 -0.054 0.000 2.221 57 K HA 0.429 4.749 4.320 0.000 0.000 0.258 57 K C -0.248 176.231 176.600 -0.203 0.000 0.944 57 K CA -0.463 55.666 56.287 -0.263 0.000 0.823 57 K CB 1.852 34.073 32.500 -0.465 0.000 1.113 57 K HN 0.486 nan 8.250 nan 0.000 0.431 58 S N 2.003 117.575 115.700 -0.214 0.000 2.488 58 S HA -0.002 4.468 4.470 0.000 0.000 0.278 58 S C 1.237 175.764 174.600 -0.123 0.000 1.259 58 S CA -0.138 57.990 58.200 -0.120 0.000 1.061 58 S CB 0.557 63.712 63.200 -0.075 0.000 0.910 58 S HN 0.741 nan 8.310 nan 0.000 0.491 59 T N 2.201 116.705 114.554 -0.084 0.000 2.951 59 T HA -0.050 4.300 4.350 0.000 0.000 0.268 59 T C 1.453 176.117 174.700 -0.061 0.000 1.073 59 T CA 1.099 63.154 62.100 -0.076 0.000 1.134 59 T CB -0.294 68.539 68.868 -0.059 0.000 0.884 59 T HN 0.634 nan 8.240 nan 0.000 0.479 60 E N 2.063 122.237 120.200 -0.043 0.000 2.046 60 E HA -0.075 4.275 4.350 0.000 0.000 0.190 60 E C 2.317 178.922 176.600 0.008 0.000 0.982 60 E CA 1.928 58.313 56.400 -0.024 0.000 0.800 60 E CB -0.497 29.180 29.700 -0.037 0.000 0.756 60 E HN 0.725 nan 8.360 nan 0.000 0.449 61 T N -4.298 110.269 114.554 0.023 0.000 3.014 61 T HA 0.322 4.672 4.350 0.000 0.000 0.250 61 T C 1.556 176.228 174.700 -0.046 0.000 1.060 61 T CA 0.599 62.705 62.100 0.009 0.000 1.040 61 T CB 0.397 69.281 68.868 0.027 0.000 0.971 61 T HN 0.341 nan 8.240 nan 0.000 0.497 62 G N 1.232 109.969 108.800 -0.105 0.000 2.179 62 G HA2 -0.262 3.699 3.960 0.000 0.000 0.260 62 G HA3 -0.262 3.699 3.960 0.000 0.000 0.260 62 G C -0.053 174.678 174.900 -0.281 0.000 0.977 62 G CA 0.194 45.182 45.100 -0.186 0.000 0.641 62 G HN 0.693 nan 8.290 nan 0.000 0.533 63 Q N -0.702 118.988 119.800 -0.184 0.000 2.394 63 Q HA 0.529 4.869 4.340 0.000 0.000 0.248 63 Q C -0.511 175.337 176.000 -0.253 0.000 0.992 63 Q CA -0.060 55.669 55.803 -0.123 0.000 0.888 63 Q CB 0.605 29.321 28.738 -0.037 0.000 1.257 63 Q HN 0.442 nan 8.270 nan 0.000 0.462 64 Y N 0.544 120.818 120.300 -0.043 0.000 2.387 64 Y HA 0.268 4.818 4.550 0.000 0.000 0.336 64 Y C -0.088 175.773 175.900 -0.064 0.000 1.067 64 Y CA -0.955 57.123 58.100 -0.035 0.000 1.114 64 Y CB 0.970 39.416 38.460 -0.023 0.000 1.208 64 Y HN 0.497 nan 8.280 nan 0.000 0.458 65 L N 3.103 124.391 121.223 0.109 0.000 2.456 65 L HA 0.537 4.877 4.340 0.000 0.000 0.272 65 L C -0.250 176.698 176.870 0.129 0.000 1.189 65 L CA 0.365 55.219 54.840 0.024 0.000 0.846 65 L CB -0.076 41.927 42.059 -0.093 0.000 1.111 65 L HN 0.736 nan 8.230 nan 0.000 0.475 66 A N 6.282 129.052 122.820 -0.084 0.000 2.572 66 A HA 0.702 5.022 4.320 0.000 0.000 0.295 66 A C -1.139 176.449 177.584 0.007 0.000 1.072 66 A CA -0.664 51.269 52.037 -0.174 0.000 0.691 66 A CB 1.368 19.830 19.000 -0.896 0.000 1.291 66 A HN 0.775 nan 8.150 nan 0.000 0.404 67 M N 2.525 122.253 119.600 0.215 0.000 2.253 67 M HA 0.457 4.937 4.480 0.000 0.000 0.314 67 M C -1.037 175.524 176.300 0.435 0.000 1.019 67 M CA -0.572 54.943 55.300 0.358 0.000 0.932 67 M CB 1.195 34.044 32.600 0.414 0.000 1.606 67 M HN 0.926 nan 8.290 nan 0.000 0.430 68 D N 2.204 122.879 120.400 0.459 0.000 2.451 68 D HA 0.200 4.840 4.640 0.000 0.000 0.259 68 D C 0.984 177.460 176.300 0.293 0.000 1.201 68 D CA -0.086 54.134 54.000 0.368 0.000 1.028 68 D CB 0.376 41.274 40.800 0.163 0.000 1.095 68 D HN 0.699 nan 8.370 nan 0.000 0.539 69 T N -3.794 110.913 114.554 0.254 0.000 3.025 69 T HA -0.118 4.232 4.350 0.000 0.000 0.270 69 T C 0.691 175.502 174.700 0.184 0.000 1.126 69 T CA 0.792 63.032 62.100 0.234 0.000 1.105 69 T CB -0.277 68.717 68.868 0.211 0.000 0.884 69 T HN 0.353 nan 8.240 nan 0.000 0.522 70 D N 0.947 121.386 120.400 0.065 0.000 2.349 70 D HA 0.232 4.873 4.640 0.000 0.000 0.214 70 D C 1.640 177.721 176.300 -0.366 0.000 1.063 70 D CA 0.726 54.692 54.000 -0.057 0.000 0.847 70 D CB 0.196 40.963 40.800 -0.055 0.000 0.933 70 D HN 0.619 nan 8.370 nan 0.000 0.513 71 G N 0.851 109.411 108.800 -0.399 0.000 2.157 71 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 71 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 71 G C 0.010 174.748 174.900 -0.270 0.000 0.979 71 G CA -0.144 44.529 45.100 -0.712 0.000 0.650 71 G HN 0.180 nan 8.290 nan 0.000 0.529 72 L N 0.521 121.694 121.223 -0.084 0.000 2.325 72 L HA 0.689 5.029 4.340 0.000 0.000 0.279 72 L C 0.957 177.923 176.870 0.161 0.000 1.054 72 L CA -0.719 54.126 54.840 0.008 0.000 0.804 72 L CB 1.390 43.448 42.059 -0.002 0.000 1.200 72 L HN 0.136 nan 8.230 nan 0.000 0.436 73 L N 3.409 124.716 121.223 0.141 0.000 2.418 73 L HA 0.465 4.806 4.340 0.000 0.000 0.265 73 L C -0.721 176.306 176.870 0.263 0.000 1.143 73 L CA -0.488 54.461 54.840 0.181 0.000 0.809 73 L CB 0.739 42.845 42.059 0.078 0.000 1.124 73 L HN 0.651 nan 8.230 nan 0.000 0.456 74 Y N -0.382 119.961 120.300 0.070 0.000 2.689 74 Y HA 0.704 5.254 4.550 0.000 0.000 0.333 74 Y C -0.394 175.547 175.900 0.068 0.000 1.208 74 Y CA -1.474 56.657 58.100 0.051 0.000 1.055 74 Y CB 1.065 39.553 38.460 0.048 0.000 1.304 74 Y HN 0.472 nan 8.280 nan 0.000 0.455 75 G N 1.037 109.895 108.800 0.096 0.000 2.322 75 G HA2 0.453 4.413 3.960 0.000 0.000 0.309 75 G HA3 0.453 4.413 3.960 0.000 0.000 0.309 75 G C -1.080 173.865 174.900 0.076 0.000 1.121 75 G CA -0.465 44.637 45.100 0.003 0.000 0.886 75 G HN 0.730 nan 8.290 nan 0.000 0.447 76 S N 1.216 116.908 115.700 -0.014 0.000 2.525 76 S HA 0.242 4.712 4.470 0.000 0.000 0.290 76 S C 1.152 175.850 174.600 0.162 0.000 1.152 76 S CA -0.683 57.586 58.200 0.116 0.000 1.072 76 S CB 1.438 64.655 63.200 0.028 0.000 1.027 76 S HN 0.525 nan 8.310 nan 0.000 0.500 77 Q N 1.637 121.531 119.800 0.157 0.000 2.291 77 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 77 Q C 0.861 176.957 176.000 0.160 0.000 0.970 77 Q CA 0.919 56.801 55.803 0.131 0.000 0.876 77 Q CB -0.369 28.425 28.738 0.093 0.000 0.935 77 Q HN 0.876 nan 8.270 nan 0.000 0.455 78 T N -1.710 112.918 114.554 0.123 0.000 2.907 78 T HA 0.487 4.837 4.350 0.000 0.000 0.292 78 T C -2.838 171.736 174.700 -0.211 0.000 1.043 78 T CA -2.200 59.903 62.100 0.005 0.000 1.003 78 T CB 2.897 71.749 68.868 -0.027 0.000 1.084 78 T HN -0.172 nan 8.240 nan 0.000 0.483 79 P HA 0.268 nan 4.420 nan 0.000 0.234 79 P C -0.998 176.062 177.300 -0.400 0.000 1.799 79 P CA -0.359 62.148 63.100 -0.988 0.000 1.118 79 P CB -0.357 30.143 31.700 -2.000 0.000 1.827 80 N N 0.837 119.448 118.700 -0.150 0.000 2.681 80 N HA 0.099 4.839 4.740 0.000 0.000 0.311 80 N C 1.231 176.746 175.510 0.007 0.000 1.303 80 N CA -0.824 52.198 53.050 -0.045 0.000 0.926 80 N CB 0.127 38.599 38.487 -0.025 0.000 1.136 80 N HN 0.123 nan 8.380 nan 0.000 0.592 81 E N -1.023 119.164 120.200 -0.020 0.000 2.209 81 E HA -0.229 4.121 4.350 0.000 0.000 0.196 81 E C 0.642 177.176 176.600 -0.111 0.000 0.993 81 E CA 1.309 57.669 56.400 -0.066 0.000 0.819 81 E CB -0.422 29.234 29.700 -0.073 0.000 0.745 81 E HN 0.653 nan 8.360 nan 0.000 0.477 82 E N -0.177 119.989 120.200 -0.056 0.000 2.482 82 E HA -0.018 4.332 4.350 0.000 0.000 0.196 82 E C 1.019 177.526 176.600 -0.156 0.000 1.047 82 E CA 0.494 56.861 56.400 -0.055 0.000 0.869 82 E CB 0.185 29.950 29.700 0.109 0.000 0.836 82 E HN 0.405 nan 8.360 nan 0.000 0.520 83 C N 0.591 119.819 119.300 -0.120 0.000 2.906 83 C HA 0.283 4.743 4.460 0.000 0.000 0.274 83 C C 0.938 175.833 174.990 -0.158 0.000 1.257 83 C CA -0.562 58.437 59.018 -0.031 0.000 1.695 83 C CB -0.585 27.249 27.740 0.157 0.000 1.958 83 C HN 0.229 nan 8.230 nan 0.000 0.619 84 L N 1.476 122.445 121.223 -0.423 0.000 2.290 84 L HA 0.462 4.803 4.340 0.000 0.000 0.284 84 L C -0.744 175.718 176.870 -0.679 0.000 1.078 84 L CA 0.180 54.704 54.840 -0.527 0.000 0.815 84 L CB 0.631 42.422 42.059 -0.445 0.000 1.162 84 L HN 0.158 nan 8.230 nan 0.000 0.435 85 F N 3.080 122.950 119.950 -0.134 0.000 2.546 85 F HA 0.465 4.992 4.527 0.000 0.000 0.320 85 F C -0.129 175.670 175.800 -0.000 0.000 1.076 85 F CA -0.732 57.256 58.000 -0.021 0.000 0.928 85 F CB 1.616 40.656 39.000 0.067 0.000 1.189 85 F HN 0.139 nan 8.300 nan 0.000 0.465 86 L N 2.295 123.628 121.223 0.183 0.000 2.283 86 L HA 0.313 4.653 4.340 0.000 0.000 0.287 86 L C 0.052 177.008 176.870 0.144 0.000 1.073 86 L CA -0.244 54.667 54.840 0.118 0.000 0.822 86 L CB 0.754 42.857 42.059 0.074 0.000 1.186 86 L HN 0.646 nan 8.230 nan 0.000 0.436 87 E N 5.190 125.461 120.200 0.119 0.000 2.194 87 E HA 0.310 4.660 4.350 0.000 0.000 0.284 87 E C -0.844 175.730 176.600 -0.044 0.000 1.035 87 E CA -0.675 55.746 56.400 0.034 0.000 0.836 87 E CB 0.691 30.485 29.700 0.158 0.000 1.070 87 E HN 0.425 nan 8.360 nan 0.000 0.401 88 R N 3.413 123.859 120.500 -0.090 0.000 2.725 88 R HA 0.332 4.672 4.340 0.000 0.000 0.277 88 R C -0.791 175.500 176.300 -0.016 0.000 0.987 88 R CA -1.130 54.953 56.100 -0.030 0.000 0.901 88 R CB 1.196 31.538 30.300 0.070 0.000 1.207 88 R HN 0.548 nan 8.270 nan 0.000 0.463 89 L N 1.456 122.679 121.223 -0.000 0.000 2.467 89 L HA 0.230 4.570 4.340 0.000 0.000 0.270 89 L C -0.144 176.784 176.870 0.097 0.000 1.205 89 L CA 0.610 55.469 54.840 0.031 0.000 0.828 89 L CB 0.402 42.474 42.059 0.021 0.000 1.101 89 L HN 0.603 nan 8.230 nan 0.000 0.479 90 E N 2.095 122.377 120.200 0.136 0.000 2.331 90 E HA 0.307 4.658 4.350 0.000 0.000 0.275 90 E C -0.865 175.866 176.600 0.218 0.000 0.895 90 E CA -0.301 56.211 56.400 0.186 0.000 0.753 90 E CB 1.116 30.943 29.700 0.211 0.000 1.216 90 E HN 0.588 nan 8.360 nan 0.000 0.434 91 E N 2.712 123.021 120.200 0.182 0.000 2.440 91 E HA -0.338 4.012 4.350 0.000 0.000 0.246 91 E C -0.602 176.078 176.600 0.133 0.000 1.165 91 E CA 0.786 57.292 56.400 0.176 0.000 0.726 91 E CB -1.602 28.268 29.700 0.283 0.000 1.271 91 E HN 0.787 nan 8.360 nan 0.000 0.397 92 N N -2.116 116.645 118.700 0.101 0.000 2.708 92 N HA -0.285 4.455 4.740 0.000 0.000 0.251 92 N C 0.401 175.972 175.510 0.101 0.000 1.123 92 N CA 1.759 54.853 53.050 0.073 0.000 0.739 92 N CB -0.820 37.691 38.487 0.041 0.000 1.113 92 N HN 0.670 nan 8.380 nan 0.000 0.561 93 H N -2.911 116.122 119.070 -0.062 0.000 2.359 93 H HA 0.223 4.779 4.556 0.000 0.000 0.166 93 H C -0.309 174.926 175.328 -0.154 0.000 0.898 93 H CA 0.148 56.093 56.048 -0.173 0.000 0.819 93 H CB 0.138 29.687 29.762 -0.355 0.000 0.888 93 H HN 0.135 nan 8.280 nan 0.000 0.441 94 Y N 0.711 120.970 120.300 -0.067 0.000 2.260 94 Y HA 0.457 5.008 4.550 0.000 0.000 0.339 94 Y C 0.312 176.174 175.900 -0.063 0.000 1.317 94 Y CA -0.136 57.892 58.100 -0.120 0.000 1.514 94 Y CB 0.811 39.257 38.460 -0.023 0.000 1.382 94 Y HN -0.126 nan 8.280 nan 0.000 0.581 95 V N 0.620 120.630 119.914 0.160 0.000 2.604 95 V HA 0.510 4.631 4.120 0.000 0.000 0.305 95 V C -0.331 175.712 176.094 -0.085 0.000 1.043 95 V CA -0.939 61.343 62.300 -0.030 0.000 0.888 95 V CB 1.706 33.459 31.823 -0.116 0.000 0.995 95 V HN 0.877 nan 8.190 nan 0.000 0.429 96 T N 0.701 115.145 114.554 -0.183 0.000 2.912 96 T HA 0.762 5.112 4.350 0.000 0.000 0.288 96 T C -1.252 173.240 174.700 -0.346 0.000 1.030 96 T CA -0.635 61.438 62.100 -0.045 0.000 1.020 96 T CB 1.572 70.586 68.868 0.244 0.000 1.056 96 T HN 0.361 nan 8.240 nan 0.000 0.480 97 Y N 0.858 121.300 120.300 0.236 0.000 2.363 97 Y HA 0.542 5.092 4.550 0.000 0.000 0.325 97 Y C -0.037 175.998 175.900 0.225 0.000 0.984 97 Y CA -1.248 56.931 58.100 0.131 0.000 1.248 97 Y CB 1.033 39.390 38.460 -0.171 0.000 1.116 97 Y HN 0.565 nan 8.280 nan 0.000 0.470 98 I N 2.203 122.914 120.570 0.235 0.000 2.353 98 I HA 0.188 4.358 4.170 0.000 0.000 0.293 98 I C 0.517 176.747 176.117 0.188 0.000 0.992 98 I CA -0.745 60.547 61.300 -0.013 0.000 1.268 98 I CB 1.545 39.380 38.000 -0.275 0.000 1.387 98 I HN 0.530 nan 8.210 nan 0.000 0.478 99 S N 5.831 121.643 115.700 0.187 0.000 2.546 99 S HA -0.044 4.426 4.470 0.000 0.000 0.290 99 S C 1.214 175.727 174.600 -0.146 0.000 1.262 99 S CA -0.024 58.162 58.200 -0.023 0.000 1.083 99 S CB 0.332 63.648 63.200 0.194 0.000 0.859 99 S HN 0.759 nan 8.310 nan 0.000 0.495 100 K N 4.606 124.837 120.400 -0.282 0.000 2.025 100 K HA -0.123 4.197 4.320 0.000 0.000 0.207 100 K C 2.114 178.569 176.600 -0.242 0.000 1.049 100 K CA 1.522 57.679 56.287 -0.216 0.000 0.933 100 K CB -0.248 32.116 32.500 -0.226 0.000 0.714 100 K HN 0.736 nan 8.250 nan 0.000 0.438 101 K N -0.294 119.914 120.400 -0.321 0.000 2.103 101 K HA -0.165 4.155 4.320 0.000 0.000 0.207 101 K C 0.680 176.911 176.600 -0.614 0.000 1.048 101 K CA 1.422 57.440 56.287 -0.449 0.000 0.930 101 K CB 0.009 32.196 32.500 -0.523 0.000 0.716 101 K HN 0.343 nan 8.250 nan 0.000 0.444 102 H N -0.881 118.076 119.070 -0.187 0.000 2.472 102 H HA 0.256 4.812 4.556 0.000 0.000 0.287 102 H C 0.920 176.060 175.328 -0.314 0.000 1.112 102 H CA 0.362 56.210 56.048 -0.334 0.000 1.021 102 H CB 0.839 30.341 29.762 -0.434 0.000 1.635 102 H HN 0.284 nan 8.280 nan 0.000 0.559 103 A N 0.686 123.405 122.820 -0.168 0.000 1.972 103 A HA -0.177 4.144 4.320 0.000 0.000 0.219 103 A C 2.197 179.699 177.584 -0.137 0.000 1.169 103 A CA 1.388 53.340 52.037 -0.142 0.000 0.635 103 A CB -0.136 18.799 19.000 -0.109 0.000 0.810 103 A HN 0.399 nan 8.150 nan 0.000 0.446 104 E N -0.257 119.854 120.200 -0.148 0.000 2.347 104 E HA -0.099 4.251 4.350 0.000 0.000 0.196 104 E C 1.385 177.902 176.600 -0.137 0.000 1.008 104 E CA 0.795 57.127 56.400 -0.113 0.000 0.852 104 E CB -0.002 29.634 29.700 -0.107 0.000 0.783 104 E HN 0.616 nan 8.360 nan 0.000 0.505 105 K N 0.109 120.348 120.400 -0.268 0.000 2.404 105 K HA 0.058 4.378 4.320 0.000 0.000 0.194 105 K C 0.014 176.544 176.600 -0.117 0.000 1.023 105 K CA 0.120 56.196 56.287 -0.352 0.000 1.094 105 K CB 0.291 32.150 32.500 -1.068 0.000 0.841 105 K HN -0.001 nan 8.250 nan 0.000 0.523 106 N N 0.398 119.046 118.700 -0.087 0.000 2.738 106 N HA -0.151 4.589 4.740 0.000 0.000 0.249 106 N C -1.653 173.938 175.510 0.136 0.000 1.047 106 N CA 0.699 53.721 53.050 -0.046 0.000 0.707 106 N CB -1.164 37.424 38.487 0.167 0.000 0.937 106 N HN 0.244 nan 8.380 nan 0.000 0.545 107 W N 0.621 121.829 121.300 -0.153 0.000 2.332 107 W HA 0.494 5.154 4.660 0.000 0.000 0.306 107 W C 0.370 176.831 176.519 -0.098 0.000 1.149 107 W CA -0.542 56.791 57.345 -0.019 0.000 1.271 107 W CB -0.291 29.189 29.460 0.034 0.000 1.243 107 W HN -0.016 nan 8.180 nan 0.000 0.459 108 F N 1.288 121.378 119.950 0.234 0.000 2.523 108 F HA 0.479 5.006 4.527 0.000 0.000 0.329 108 F C 0.393 176.293 175.800 0.166 0.000 1.061 108 F CA -1.361 56.745 58.000 0.178 0.000 0.967 108 F CB 0.670 39.711 39.000 0.068 0.000 1.218 108 F HN -0.275 nan 8.300 nan 0.000 0.480 109 V N 1.621 121.766 119.914 0.386 0.000 2.572 109 V HA 0.599 4.719 4.120 0.000 0.000 0.291 109 V C 0.380 176.679 176.094 0.341 0.000 1.039 109 V CA 0.154 62.576 62.300 0.203 0.000 1.055 109 V CB 0.446 32.226 31.823 -0.071 0.000 0.969 109 V HN 0.893 nan 8.190 nan 0.000 0.482 110 G N 4.424 113.372 108.800 0.247 0.000 2.703 110 G HA2 0.642 4.602 3.960 0.000 0.000 0.294 110 G HA3 0.642 4.602 3.960 0.000 0.000 0.294 110 G C -1.783 173.172 174.900 0.092 0.000 1.451 110 G CA -0.736 44.487 45.100 0.205 0.000 0.869 110 G HN 0.569 nan 8.290 nan 0.000 0.516 111 L N 1.016 122.229 121.223 -0.015 0.000 2.365 111 L HA 0.503 4.843 4.340 0.000 0.000 0.273 111 L C 0.367 177.153 176.870 -0.140 0.000 1.000 111 L CA -1.001 53.793 54.840 -0.076 0.000 0.819 111 L CB 2.390 44.403 42.059 -0.076 0.000 1.284 111 L HN 0.419 nan 8.230 nan 0.000 0.418 112 K N 1.445 121.766 120.400 -0.133 0.000 2.149 112 K HA 0.187 4.507 4.320 0.000 0.000 0.245 112 K C 0.656 177.185 176.600 -0.118 0.000 1.024 112 K CA -0.484 55.729 56.287 -0.124 0.000 0.899 112 K CB 0.970 33.407 32.500 -0.105 0.000 1.038 112 K HN 0.448 nan 8.250 nan 0.000 0.496 113 K N 0.999 121.353 120.400 -0.077 0.000 2.209 113 K HA -0.167 4.153 4.320 0.000 0.000 0.204 113 K C 1.243 177.875 176.600 0.053 0.000 1.048 113 K CA 1.709 57.986 56.287 -0.016 0.000 0.940 113 K CB -0.189 32.294 32.500 -0.029 0.000 0.729 113 K HN 0.521 nan 8.250 nan 0.000 0.451 114 N N -0.349 118.326 118.700 -0.042 0.000 2.449 114 N HA 0.003 4.743 4.740 0.000 0.000 0.191 114 N C 0.894 176.251 175.510 -0.256 0.000 1.161 114 N CA 0.870 53.887 53.050 -0.055 0.000 0.863 114 N CB 0.506 38.961 38.487 -0.053 0.000 0.980 114 N HN 0.219 nan 8.380 nan 0.000 0.458 115 G N -0.774 107.664 108.800 -0.603 0.000 2.199 115 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 115 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 115 G C 0.103 174.766 174.900 -0.395 0.000 0.982 115 G CA 0.422 44.935 45.100 -0.979 0.000 0.632 115 G HN 0.883 nan 8.290 nan 0.000 0.529 116 S N -0.383 115.174 115.700 -0.237 0.000 2.610 116 S HA 0.729 5.199 4.470 0.000 0.000 0.273 116 S C 0.487 175.022 174.600 -0.109 0.000 1.274 116 S CA -0.263 57.855 58.200 -0.136 0.000 1.023 116 S CB 2.440 65.581 63.200 -0.098 0.000 0.962 116 S HN 0.996 nan 8.310 nan 0.000 0.523 117 V N 2.180 122.053 119.914 -0.069 0.000 2.740 117 V HA 0.190 4.311 4.120 0.000 0.000 0.303 117 V C 0.635 176.696 176.094 -0.054 0.000 1.054 117 V CA -0.015 62.259 62.300 -0.043 0.000 1.106 117 V CB 0.802 32.614 31.823 -0.019 0.000 0.957 117 V HN 0.939 nan 8.190 nan 0.000 0.486 118 K N 5.589 125.960 120.400 -0.049 0.000 2.281 118 K HA 0.359 4.679 4.320 0.000 0.000 0.272 118 K C 0.426 176.981 176.600 -0.075 0.000 1.048 118 K CA -0.684 55.562 56.287 -0.068 0.000 0.898 118 K CB 0.500 32.953 32.500 -0.079 0.000 1.128 118 K HN 0.766 nan 8.250 nan 0.000 0.460 119 R N 2.905 123.338 120.500 -0.111 0.000 2.698 119 R HA 0.044 4.385 4.340 0.000 0.000 0.266 119 R C 1.032 177.166 176.300 -0.276 0.000 1.026 119 R CA 0.306 56.295 56.100 -0.186 0.000 1.102 119 R CB 0.110 30.279 30.300 -0.218 0.000 0.978 119 R HN 0.741 nan 8.270 nan 0.000 0.436 120 G N 2.864 111.401 108.800 -0.437 0.000 2.599 120 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 120 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 120 G C -0.729 173.667 174.900 -0.839 0.000 1.193 120 G CA 0.652 45.353 45.100 -0.666 0.000 0.778 120 G HN 0.693 nan 8.290 nan 0.000 0.589 121 P HA -0.048 nan 4.420 nan 0.000 0.225 121 P C 1.355 178.623 177.300 -0.053 0.000 1.148 121 P CA 0.913 63.811 63.100 -0.336 0.000 0.779 121 P CB 0.012 31.585 31.700 -0.212 0.000 0.780 122 R N -0.344 120.094 120.500 -0.104 0.000 2.334 122 R HA 0.109 4.449 4.340 0.000 0.000 0.216 122 R C 0.899 177.199 176.300 0.001 0.000 0.905 122 R CA 0.310 56.403 56.100 -0.012 0.000 1.064 122 R CB 0.013 30.280 30.300 -0.055 0.000 1.046 122 R HN 0.289 nan 8.270 nan 0.000 0.508 123 T N -0.506 114.055 114.554 0.013 0.000 2.934 123 T HA 0.345 4.695 4.350 0.000 0.000 0.283 123 T C -0.216 174.536 174.700 0.087 0.000 1.005 123 T CA -0.626 61.449 62.100 -0.041 0.000 1.041 123 T CB 1.550 70.487 68.868 0.115 0.000 1.042 123 T HN 0.319 nan 8.240 nan 0.000 0.505 124 H N -1.188 117.877 119.070 -0.008 0.000 3.005 124 H HA 0.201 4.757 4.556 0.000 0.000 0.311 124 H C -1.688 173.532 175.328 -0.180 0.000 1.366 124 H CA -1.004 55.077 56.048 0.055 0.000 1.210 124 H CB -0.139 29.701 29.762 0.130 0.000 1.894 124 H HN 0.541 nan 8.280 nan 0.000 0.520 125 Y N 0.667 121.056 120.300 0.148 0.000 2.805 125 Y HA 0.223 4.773 4.550 0.000 0.000 0.337 125 Y C 1.872 177.823 175.900 0.085 0.000 1.252 125 Y CA 2.872 60.982 58.100 0.015 0.000 1.515 125 Y CB 0.212 38.773 38.460 0.169 0.000 1.305 125 Y HN 1.060 nan 8.280 nan 0.000 0.600 126 G N 1.430 110.331 108.800 0.168 0.000 2.213 126 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 126 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 126 G C 0.100 174.994 174.900 -0.010 0.000 0.991 126 G CA -0.110 45.054 45.100 0.106 0.000 0.629 126 G HN 0.554 nan 8.290 nan 0.000 0.517 127 Q N -0.178 119.524 119.800 -0.162 0.000 2.260 127 Q HA 0.545 4.885 4.340 0.000 0.000 0.238 127 Q C 0.895 176.734 176.000 -0.268 0.000 0.948 127 Q CA -0.699 54.952 55.803 -0.254 0.000 0.895 127 Q CB 0.887 29.364 28.738 -0.434 0.000 1.218 127 Q HN 0.047 nan 8.270 nan 0.000 0.470 128 K N 0.490 120.736 120.400 -0.256 0.000 2.314 128 K HA 0.045 4.365 4.320 0.000 0.000 0.198 128 K C 1.649 178.028 176.600 -0.369 0.000 1.045 128 K CA 0.702 56.802 56.287 -0.311 0.000 0.988 128 K CB 0.001 32.350 32.500 -0.252 0.000 0.783 128 K HN 0.658 nan 8.250 nan 0.000 0.484 129 A N 2.135 124.763 122.820 -0.319 0.000 2.024 129 A HA -0.119 4.201 4.320 0.000 0.000 0.220 129 A C 2.004 179.390 177.584 -0.330 0.000 1.164 129 A CA 1.222 53.074 52.037 -0.309 0.000 0.643 129 A CB -0.703 18.159 19.000 -0.230 0.000 0.806 129 A HN 0.447 nan 8.150 nan 0.000 0.451 130 I N -3.240 117.134 120.570 -0.326 0.000 3.793 130 I HA 0.297 4.467 4.170 0.000 0.000 0.315 130 I C -0.286 175.741 176.117 -0.150 0.000 1.275 130 I CA -0.138 61.050 61.300 -0.186 0.000 1.214 130 I CB -0.094 37.640 38.000 -0.443 0.000 1.018 130 I HN -0.006 nan 8.210 nan 0.000 0.439 131 L N 2.140 123.108 121.223 -0.425 0.000 2.260 131 L HA 0.467 4.807 4.340 0.000 0.000 0.289 131 L C -0.917 175.662 176.870 -0.486 0.000 1.057 131 L CA -0.238 54.352 54.840 -0.417 0.000 0.811 131 L CB 0.586 42.152 42.059 -0.822 0.000 1.184 131 L HN 0.012 nan 8.230 nan 0.000 0.429 132 F N 3.445 123.408 119.950 0.022 0.000 2.556 132 F HA 0.639 5.166 4.527 0.000 0.000 0.327 132 F C -0.101 175.845 175.800 0.242 0.000 1.059 132 F CA -0.712 57.377 58.000 0.148 0.000 0.953 132 F CB 1.842 40.992 39.000 0.251 0.000 1.227 132 F HN 0.170 nan 8.300 nan 0.000 0.478 133 L N 3.319 124.834 121.223 0.487 0.000 2.406 133 L HA 0.435 4.775 4.340 0.000 0.000 0.270 133 L C -2.715 174.354 176.870 0.333 0.000 0.982 133 L CA -1.938 53.096 54.840 0.322 0.000 0.843 133 L CB 2.082 44.318 42.059 0.295 0.000 1.225 133 L HN 0.257 nan 8.230 nan 0.000 0.412 134 P HA 0.273 nan 4.420 nan 0.000 0.276 134 P C -1.058 176.343 177.300 0.168 0.000 1.230 134 P CA 0.025 63.263 63.100 0.229 0.000 0.776 134 P CB 0.738 32.553 31.700 0.190 0.000 0.888 135 L N 5.287 126.613 121.223 0.172 0.000 2.362 135 L HA 0.489 4.830 4.340 0.000 0.000 0.275 135 L C -2.189 174.723 176.870 0.070 0.000 0.998 135 L CA -2.674 52.234 54.840 0.114 0.000 0.820 135 L CB 2.190 44.334 42.059 0.141 0.000 1.270 135 L HN 0.183 nan 8.230 nan 0.000 0.415 136 P HA 0.041 nan 4.420 nan 0.000 0.268 136 P C -0.132 177.168 177.300 -0.000 0.000 1.205 136 P CA -0.119 62.993 63.100 0.021 0.000 0.771 136 P CB 1.247 32.955 31.700 0.013 0.000 0.858 137 V N 0.000 119.907 119.914 -0.011 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 137 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556