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 3fjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEALFLERLE 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 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.017 39.000 0.029 0.000 1.145 2 N N 3.161 121.867 118.700 0.010 0.000 2.430 2 N HA 0.457 5.197 4.740 0.000 0.000 0.265 2 N C -0.568 174.866 175.510 -0.126 0.000 1.100 2 N CA 0.144 53.172 53.050 -0.035 0.000 0.961 2 N CB 1.551 40.050 38.487 0.019 0.000 1.075 2 N HN 0.294 nan 8.380 nan 0.000 0.478 3 L N 3.723 124.839 121.223 -0.178 0.000 2.331 3 L HA 0.546 4.886 4.340 0.000 0.000 0.275 3 L C -1.898 174.912 176.870 -0.100 0.000 1.022 3 L CA -1.869 52.855 54.840 -0.193 0.000 0.812 3 L CB 1.620 43.512 42.059 -0.278 0.000 1.257 3 L HN 0.256 nan 8.230 nan 0.000 0.435 4 P HA 0.290 nan 4.420 nan 0.000 0.276 4 P C -2.606 174.657 177.300 -0.061 0.000 1.244 4 P CA -1.169 61.900 63.100 -0.051 0.000 0.801 4 P CB 0.086 31.766 31.700 -0.034 0.000 1.006 5 P HA 0.387 nan 4.420 nan 0.000 0.277 5 P C 0.125 177.376 177.300 -0.082 0.000 1.271 5 P CA 0.309 63.372 63.100 -0.061 0.000 0.795 5 P CB 0.199 31.875 31.700 -0.040 0.000 1.101 6 G N 0.284 109.025 108.800 -0.098 0.000 2.663 6 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 6 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 6 G C -0.929 173.820 174.900 -0.251 0.000 1.288 6 G CA -0.218 44.807 45.100 -0.125 0.000 0.836 6 G HN 1.045 nan 8.290 nan 0.000 0.584 7 N N -2.346 116.184 118.700 -0.284 0.000 3.167 7 N HA 0.726 5.466 4.740 0.000 0.000 0.323 7 N C -0.175 175.057 175.510 -0.465 0.000 1.478 7 N CA -0.873 51.880 53.050 -0.494 0.000 0.753 7 N CB 0.611 38.955 38.487 -0.238 0.000 1.721 7 N HN 0.526 nan 8.380 nan 0.000 0.618 8 Y N -1.087 119.237 120.300 0.041 0.000 2.660 8 Y HA 0.468 5.018 4.550 0.000 0.000 0.254 8 Y C 1.048 176.970 175.900 0.037 0.000 1.176 8 Y CA -0.706 57.422 58.100 0.046 0.000 1.195 8 Y CB 0.065 38.561 38.460 0.060 0.000 1.190 8 Y HN 0.422 nan 8.280 nan 0.000 0.535 9 K N 1.009 121.469 120.400 0.100 0.000 2.063 9 K HA -0.096 4.224 4.320 0.000 0.000 0.208 9 K C 0.419 177.059 176.600 0.067 0.000 1.048 9 K CA 1.323 57.654 56.287 0.073 0.000 0.928 9 K CB 0.096 32.615 32.500 0.032 0.000 0.713 9 K HN 0.228 nan 8.250 nan 0.000 0.442 10 K N 0.349 120.787 120.400 0.062 0.000 2.350 10 K HA 0.316 4.636 4.320 0.000 0.000 0.241 10 K C -2.609 174.025 176.600 0.058 0.000 0.994 10 K CA -2.289 54.027 56.287 0.047 0.000 0.839 10 K CB 1.643 34.159 32.500 0.027 0.000 1.244 10 K HN -0.147 nan 8.250 nan 0.000 0.443 11 P HA 0.098 nan 4.420 nan 0.000 0.274 11 P C -1.234 176.082 177.300 0.028 0.000 1.256 11 P CA -0.140 62.976 63.100 0.027 0.000 0.795 11 P CB 0.725 32.425 31.700 0.000 0.000 1.038 12 K N -0.542 119.873 120.400 0.027 0.000 2.614 12 K HA 0.544 4.864 4.320 0.000 0.000 0.293 12 K C -1.262 175.359 176.600 0.034 0.000 1.045 12 K CA -1.022 55.286 56.287 0.035 0.000 0.880 12 K CB 0.715 33.259 32.500 0.072 0.000 1.552 12 K HN 0.243 nan 8.250 nan 0.000 0.404 13 L N 1.383 122.646 121.223 0.067 0.000 2.325 13 L HA 0.496 4.836 4.340 0.000 0.000 0.278 13 L C -0.469 176.555 176.870 0.257 0.000 1.023 13 L CA -1.175 53.739 54.840 0.124 0.000 0.811 13 L CB 1.344 43.437 42.059 0.055 0.000 1.249 13 L HN 0.381 nan 8.230 nan 0.000 0.431 14 L N 3.310 124.704 121.223 0.286 0.000 2.264 14 L HA 0.322 4.662 4.340 0.000 0.000 0.287 14 L C -0.872 176.333 176.870 0.559 0.000 1.039 14 L CA -0.503 54.540 54.840 0.339 0.000 0.829 14 L CB 0.699 42.786 42.059 0.046 0.000 1.211 14 L HN 0.470 nan 8.230 nan 0.000 0.427 15 Y N 3.852 124.399 120.300 0.412 0.000 2.350 15 Y HA 0.211 4.761 4.550 0.000 0.000 0.340 15 Y C 0.004 175.951 175.900 0.079 0.000 1.006 15 Y CA -0.531 57.680 58.100 0.185 0.000 1.166 15 Y CB 1.138 39.670 38.460 0.119 0.000 1.168 15 Y HN 0.579 nan 8.280 nan 0.000 0.502 16 C N 7.127 126.024 119.300 -0.672 0.000 2.281 16 C HA 0.258 4.719 4.460 0.000 0.000 0.336 16 C C 1.538 175.911 174.990 -1.029 0.000 1.217 16 C CA 0.204 58.663 59.018 -0.931 0.000 1.730 16 C CB -1.382 25.865 27.740 -0.822 0.000 2.338 16 C HN 1.063 nan 8.230 nan 0.000 0.521 17 S N 4.432 119.697 115.700 -0.725 0.000 2.440 17 S HA -0.191 4.279 4.470 0.000 0.000 0.238 17 S C 1.654 176.028 174.600 -0.377 0.000 1.010 17 S CA 1.672 59.606 58.200 -0.443 0.000 0.972 17 S CB -0.465 62.626 63.200 -0.182 0.000 0.774 17 S HN 0.892 nan 8.310 nan 0.000 0.501 18 N N 2.802 121.251 118.700 -0.419 0.000 2.006 18 N HA -0.044 4.696 4.740 0.000 0.000 0.196 18 N C 1.625 177.008 175.510 -0.212 0.000 1.057 18 N CA 2.168 55.045 53.050 -0.288 0.000 0.853 18 N CB -1.056 37.259 38.487 -0.286 0.000 1.051 18 N HN 0.480 nan 8.380 nan 0.000 0.423 19 G N -2.838 105.848 108.800 -0.189 0.000 3.159 19 G HA2 0.347 4.307 3.960 0.000 0.000 0.232 19 G HA3 0.347 4.307 3.960 0.000 0.000 0.232 19 G C 0.572 175.234 174.900 -0.395 0.000 1.116 19 G CA 0.276 45.297 45.100 -0.132 0.000 0.767 19 G HN 0.731 nan 8.290 nan 0.000 0.547 20 G N 0.078 108.578 108.800 -0.500 0.000 2.182 20 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 20 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 20 G C -0.133 174.347 174.900 -0.701 0.000 1.042 20 G CA 0.131 44.868 45.100 -0.604 0.000 0.775 20 G HN 0.723 nan 8.290 nan 0.000 0.501 21 H N -1.312 117.439 119.070 -0.532 0.000 2.479 21 H HA 0.662 5.218 4.556 0.000 0.000 0.335 21 H C -0.026 175.070 175.328 -0.387 0.000 1.142 21 H CA -0.627 55.204 56.048 -0.362 0.000 1.234 21 H CB 0.809 30.472 29.762 -0.165 0.000 1.503 21 H HN 0.124 nan 8.280 nan 0.000 0.510 22 F N 1.632 121.718 119.950 0.226 0.000 2.410 22 F HA 0.131 4.659 4.527 0.000 0.000 0.348 22 F C 0.161 176.062 175.800 0.168 0.000 1.106 22 F CA -0.871 57.257 58.000 0.213 0.000 1.163 22 F CB 0.504 39.614 39.000 0.183 0.000 1.129 22 F HN 0.303 nan 8.300 nan 0.000 0.516 23 L N 4.776 126.192 121.223 0.322 0.000 2.499 23 L HA 0.201 4.541 4.340 0.000 0.000 0.273 23 L C 0.016 176.961 176.870 0.126 0.000 1.195 23 L CA 0.427 55.370 54.840 0.172 0.000 0.882 23 L CB 0.004 42.086 42.059 0.038 0.000 1.133 23 L HN 0.709 nan 8.230 nan 0.000 0.483 24 R N 5.217 125.768 120.500 0.085 0.000 2.686 24 R HA 0.653 4.993 4.340 0.000 0.000 0.286 24 R C -1.454 174.862 176.300 0.026 0.000 0.969 24 R CA -0.688 55.459 56.100 0.079 0.000 0.898 24 R CB 1.143 31.509 30.300 0.111 0.000 1.183 24 R HN 0.742 nan 8.270 nan 0.000 0.456 25 I N 6.240 126.824 120.570 0.023 0.000 2.437 25 I HA 0.237 4.407 4.170 0.000 0.000 0.279 25 I C -0.212 175.862 176.117 -0.072 0.000 1.028 25 I CA -0.627 60.660 61.300 -0.023 0.000 1.142 25 I CB 1.447 39.423 38.000 -0.040 0.000 1.266 25 I HN 0.447 nan 8.210 nan 0.000 0.461 26 L N 7.245 128.391 121.223 -0.128 0.000 2.464 26 L HA 0.215 4.556 4.340 0.000 0.000 0.264 26 L C -1.244 175.464 176.870 -0.269 0.000 1.199 26 L CA -1.316 53.344 54.840 -0.299 0.000 0.818 26 L CB 0.336 42.282 42.059 -0.188 0.000 1.102 26 L HN 0.292 nan 8.230 nan 0.000 0.473 27 P HA -0.187 nan 4.420 nan 0.000 0.216 27 P C 0.584 177.832 177.300 -0.086 0.000 1.150 27 P CA 1.199 64.192 63.100 -0.179 0.000 0.843 27 P CB 0.005 31.611 31.700 -0.155 0.000 0.787 28 D N -1.928 118.424 120.400 -0.080 0.000 2.363 28 D HA 0.054 4.695 4.640 0.000 0.000 0.226 28 D C 1.402 177.697 176.300 -0.007 0.000 1.020 28 D CA 0.719 54.699 54.000 -0.034 0.000 0.892 28 D CB -1.008 39.773 40.800 -0.031 0.000 0.900 28 D HN 0.247 nan 8.370 nan 0.000 0.531 29 G N -0.727 108.066 108.800 -0.012 0.000 2.175 29 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 29 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 29 G C 0.438 175.366 174.900 0.047 0.000 0.982 29 G CA 0.265 45.388 45.100 0.038 0.000 0.641 29 G HN 0.470 nan 8.290 nan 0.000 0.527 30 T N 0.737 115.295 114.554 0.007 0.000 2.930 30 T HA 0.474 4.824 4.350 0.000 0.000 0.306 30 T C 0.319 175.019 174.700 -0.000 0.000 1.045 30 T CA 0.328 62.432 62.100 0.008 0.000 1.134 30 T CB 2.191 71.050 68.868 -0.015 0.000 0.961 30 T HN 0.534 nan 8.240 nan 0.000 0.545 31 V N 4.505 124.426 119.914 0.010 0.000 2.540 31 V HA 0.617 4.737 4.120 0.000 0.000 0.302 31 V C -0.364 175.723 176.094 -0.011 0.000 1.035 31 V CA -0.716 61.582 62.300 -0.003 0.000 0.873 31 V CB 1.835 33.658 31.823 -0.001 0.000 0.992 31 V HN 1.115 nan 8.190 nan 0.000 0.428 32 D N 2.986 123.379 120.400 -0.013 0.000 3.145 32 D HA 0.592 5.233 4.640 0.000 0.000 0.345 32 D C -0.306 175.984 176.300 -0.017 0.000 1.391 32 D CA -0.177 53.804 54.000 -0.032 0.000 0.930 32 D CB 1.472 42.247 40.800 -0.041 0.000 1.451 32 D HN 0.746 nan 8.370 nan 0.000 0.555 33 G N -1.609 107.149 108.800 -0.070 0.000 2.571 33 G HA2 0.556 4.517 3.960 0.000 0.000 0.304 33 G HA3 0.556 4.517 3.960 0.000 0.000 0.304 33 G C -1.375 173.559 174.900 0.056 0.000 1.314 33 G CA -0.478 44.614 45.100 -0.014 0.000 0.975 33 G HN 0.535 nan 8.290 nan 0.000 0.485 34 T N -0.466 114.239 114.554 0.251 0.000 2.909 34 T HA 0.424 4.774 4.350 0.000 0.000 0.299 34 T C 0.727 175.648 174.700 0.369 0.000 1.073 34 T CA -0.705 61.584 62.100 0.315 0.000 0.999 34 T CB 1.548 70.554 68.868 0.229 0.000 1.098 34 T HN 0.394 nan 8.240 nan 0.000 0.477 35 R N 1.303 121.965 120.500 0.271 0.000 2.297 35 R HA 0.103 4.443 4.340 0.000 0.000 0.197 35 R C -0.145 176.342 176.300 0.313 0.000 0.943 35 R CA -0.096 56.106 56.100 0.171 0.000 1.038 35 R CB 0.080 30.381 30.300 0.003 0.000 0.957 35 R HN 0.528 nan 8.270 nan 0.000 0.484 36 D N 1.655 122.218 120.400 0.270 0.000 2.359 36 D HA -0.015 4.625 4.640 0.000 0.000 0.250 36 D C 0.927 177.328 176.300 0.168 0.000 1.264 36 D CA 0.060 54.175 54.000 0.190 0.000 0.911 36 D CB 0.577 41.450 40.800 0.122 0.000 1.056 36 D HN -0.082 nan 8.370 nan 0.000 0.499 37 R N 2.049 122.622 120.500 0.122 0.000 2.285 37 R HA -0.098 4.242 4.340 0.000 0.000 0.213 37 R C 1.435 177.637 176.300 -0.162 0.000 1.068 37 R CA 1.191 57.190 56.100 -0.167 0.000 1.004 37 R CB 0.155 30.374 30.300 -0.135 0.000 0.873 37 R HN 0.429 nan 8.270 nan 0.000 0.467 38 S N -0.936 114.728 115.700 -0.061 0.000 2.548 38 S HA -0.022 4.448 4.470 0.000 0.000 0.215 38 S C 0.473 175.034 174.600 -0.065 0.000 0.976 38 S CA -0.412 57.749 58.200 -0.064 0.000 0.908 38 S CB 0.078 63.258 63.200 -0.033 0.000 0.781 38 S HN 0.212 nan 8.310 nan 0.000 0.519 39 D N 1.779 122.155 120.400 -0.040 0.000 2.525 39 D HA -0.029 4.611 4.640 0.000 0.000 0.235 39 D C 0.450 176.684 176.300 -0.110 0.000 1.137 39 D CA 0.330 54.311 54.000 -0.030 0.000 0.868 39 D CB 0.749 41.579 40.800 0.050 0.000 1.180 39 D HN 0.230 nan 8.370 nan 0.000 0.465 40 Q N 2.265 121.934 119.800 -0.219 0.000 2.444 40 Q HA -0.053 4.288 4.340 0.000 0.000 0.206 40 Q C 0.354 176.079 176.000 -0.458 0.000 0.948 40 Q CA 0.613 56.208 55.803 -0.346 0.000 0.946 40 Q CB 0.001 28.498 28.738 -0.401 0.000 1.027 40 Q HN 0.585 nan 8.270 nan 0.000 0.513 41 H N -0.454 118.605 119.070 -0.018 0.000 2.487 41 H HA 0.201 4.757 4.556 0.000 0.000 0.290 41 H C 1.469 176.788 175.328 -0.015 0.000 1.081 41 H CA -0.074 55.962 56.048 -0.019 0.000 1.116 41 H CB 0.225 29.982 29.762 -0.009 0.000 1.560 41 H HN 0.188 nan 8.280 nan 0.000 0.548 42 I N -2.622 117.967 120.570 0.032 0.000 4.139 42 I HA 0.220 4.391 4.170 0.000 0.000 0.335 42 I C -0.342 175.767 176.117 -0.014 0.000 1.327 42 I CA -0.357 60.964 61.300 0.035 0.000 1.112 42 I CB 0.371 38.399 38.000 0.046 0.000 1.058 42 I HN -0.117 nan 8.210 nan 0.000 0.396 43 Q N 3.054 122.826 119.800 -0.047 0.000 2.296 43 Q HA 0.571 4.911 4.340 0.000 0.000 0.263 43 Q C -0.946 175.028 176.000 -0.044 0.000 1.026 43 Q CA 0.656 56.427 55.803 -0.053 0.000 0.912 43 Q CB 1.361 30.059 28.738 -0.067 0.000 1.198 43 Q HN 0.443 nan 8.270 nan 0.000 0.407 44 L N 2.174 123.375 121.223 -0.037 0.000 2.365 44 L HA 0.485 4.825 4.340 0.000 0.000 0.273 44 L C -0.400 176.451 176.870 -0.033 0.000 1.000 44 L CA -1.199 53.609 54.840 -0.053 0.000 0.819 44 L CB 1.920 43.934 42.059 -0.074 0.000 1.284 44 L HN 0.442 nan 8.230 nan 0.000 0.418 45 Q N 2.918 122.691 119.800 -0.044 0.000 2.347 45 Q HA 0.544 4.885 4.340 0.000 0.000 0.262 45 Q C -1.474 174.526 176.000 0.001 0.000 0.980 45 Q CA -0.319 55.480 55.803 -0.007 0.000 0.867 45 Q CB 1.456 30.184 28.738 -0.016 0.000 1.242 45 Q HN 0.434 nan 8.270 nan 0.000 0.453 46 L N 2.529 123.770 121.223 0.031 0.000 2.357 46 L HA 0.718 5.058 4.340 0.000 0.000 0.273 46 L C -0.225 176.568 176.870 -0.128 0.000 1.080 46 L CA 0.117 54.928 54.840 -0.048 0.000 0.803 46 L CB 1.817 43.854 42.059 -0.037 0.000 1.174 46 L HN 0.871 nan 8.230 nan 0.000 0.443 47 S N 0.585 116.153 115.700 -0.220 0.000 2.564 47 S HA 0.938 5.408 4.470 0.000 0.000 0.274 47 S C -0.843 173.583 174.600 -0.289 0.000 1.124 47 S CA -0.776 57.320 58.200 -0.173 0.000 0.869 47 S CB 1.687 64.941 63.200 0.089 0.000 1.105 47 S HN 0.772 nan 8.310 nan 0.000 0.472 48 A N 0.647 123.346 122.820 -0.201 0.000 2.306 48 A HA 0.806 5.127 4.320 0.000 0.000 0.330 48 A C 0.521 178.111 177.584 0.010 0.000 1.146 48 A CA -0.393 51.572 52.037 -0.120 0.000 0.827 48 A CB 1.154 20.192 19.000 0.064 0.000 1.178 48 A HN 0.960 nan 8.150 nan 0.000 0.490 49 E N 0.876 121.046 120.200 -0.051 0.000 2.799 49 E HA 0.300 4.650 4.350 0.000 0.000 0.298 49 E C 0.513 177.127 176.600 0.023 0.000 0.805 49 E CA 0.762 57.159 56.400 -0.004 0.000 1.265 49 E CB 0.045 29.663 29.700 -0.137 0.000 2.052 49 E HN 0.568 nan 8.360 nan 0.000 0.541 50 S N -0.192 115.514 115.700 0.009 0.000 2.707 50 S HA 0.391 4.861 4.470 0.000 0.000 0.276 50 S C -0.569 174.086 174.600 0.092 0.000 1.179 50 S CA -0.659 57.571 58.200 0.051 0.000 0.992 50 S CB 1.325 64.549 63.200 0.041 0.000 1.030 50 S HN 0.256 nan 8.310 nan 0.000 0.554 51 V N 1.827 121.826 119.914 0.142 0.000 2.644 51 V HA 0.293 4.413 4.120 0.000 0.000 0.305 51 V C 1.524 177.749 176.094 0.219 0.000 1.053 51 V CA 1.452 63.869 62.300 0.196 0.000 1.186 51 V CB -0.338 31.646 31.823 0.268 0.000 0.895 51 V HN 1.262 nan 8.190 nan 0.000 0.490 52 G N 3.629 112.493 108.800 0.107 0.000 2.179 52 G HA2 -0.224 3.737 3.960 0.000 0.000 0.260 52 G HA3 -0.224 3.737 3.960 0.000 0.000 0.260 52 G C 0.020 174.956 174.900 0.061 0.000 0.977 52 G CA 0.311 45.423 45.100 0.020 0.000 0.641 52 G HN 0.712 nan 8.290 nan 0.000 0.533 53 E N -0.179 120.050 120.200 0.048 0.000 2.191 53 E HA 0.618 4.968 4.350 0.000 0.000 0.274 53 E C 0.111 176.645 176.600 -0.109 0.000 0.948 53 E CA -0.385 55.995 56.400 -0.033 0.000 0.802 53 E CB 2.661 32.307 29.700 -0.089 0.000 1.137 53 E HN 0.835 nan 8.360 nan 0.000 0.397 54 V N -0.334 119.501 119.914 -0.130 0.000 3.114 54 V HA 0.553 4.673 4.120 0.000 0.000 0.308 54 V C -1.544 174.424 176.094 -0.209 0.000 1.168 54 V CA -0.933 61.249 62.300 -0.196 0.000 1.015 54 V CB 1.166 32.931 31.823 -0.096 0.000 1.050 54 V HN 0.548 nan 8.190 nan 0.000 0.433 55 Y N 1.732 122.041 120.300 0.015 0.000 2.446 55 Y HA 0.781 5.331 4.550 0.000 0.000 0.338 55 Y C 0.116 176.056 175.900 0.067 0.000 1.055 55 Y CA -1.157 57.012 58.100 0.115 0.000 1.101 55 Y CB 2.057 40.594 38.460 0.128 0.000 1.221 55 Y HN 0.591 nan 8.280 nan 0.000 0.460 56 I N 3.459 124.180 120.570 0.251 0.000 2.420 56 I HA 0.314 4.484 4.170 0.000 0.000 0.282 56 I C -0.608 175.506 176.117 -0.005 0.000 1.019 56 I CA -0.684 60.619 61.300 0.004 0.000 1.130 56 I CB 1.239 39.104 38.000 -0.225 0.000 1.262 56 I HN 0.413 nan 8.210 nan 0.000 0.454 57 K N 4.388 124.730 120.400 -0.097 0.000 2.221 57 K HA 0.407 4.727 4.320 0.000 0.000 0.258 57 K C -0.196 176.264 176.600 -0.234 0.000 0.944 57 K CA -0.422 55.670 56.287 -0.325 0.000 0.823 57 K CB 1.875 34.050 32.500 -0.542 0.000 1.113 57 K HN 0.505 nan 8.250 nan 0.000 0.431 58 S N 2.260 117.816 115.700 -0.241 0.000 2.465 58 S HA -0.006 4.464 4.470 0.000 0.000 0.280 58 S C 1.252 175.774 174.600 -0.131 0.000 1.232 58 S CA -0.108 58.012 58.200 -0.134 0.000 1.066 58 S CB 0.497 63.644 63.200 -0.087 0.000 0.929 58 S HN 0.737 nan 8.310 nan 0.000 0.494 59 T N 2.189 116.689 114.554 -0.089 0.000 2.951 59 T HA -0.064 4.287 4.350 0.000 0.000 0.268 59 T C 1.432 176.098 174.700 -0.058 0.000 1.073 59 T CA 1.173 63.227 62.100 -0.077 0.000 1.134 59 T CB -0.300 68.533 68.868 -0.059 0.000 0.884 59 T HN 0.636 nan 8.240 nan 0.000 0.479 60 E N 1.906 122.084 120.200 -0.037 0.000 2.112 60 E HA -0.051 4.299 4.350 0.000 0.000 0.190 60 E C 2.222 178.834 176.600 0.020 0.000 0.979 60 E CA 1.677 58.070 56.400 -0.011 0.000 0.814 60 E CB -0.329 29.364 29.700 -0.012 0.000 0.762 60 E HN 0.753 nan 8.360 nan 0.000 0.460 61 T N -4.768 109.798 114.554 0.019 0.000 2.985 61 T HA 0.345 4.696 4.350 0.000 0.000 0.254 61 T C 1.544 176.214 174.700 -0.050 0.000 1.021 61 T CA 0.502 62.604 62.100 0.003 0.000 0.957 61 T CB 0.531 69.405 68.868 0.010 0.000 1.047 61 T HN 0.278 nan 8.240 nan 0.000 0.511 62 G N 1.492 110.226 108.800 -0.109 0.000 2.179 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 62 G C -0.051 174.679 174.900 -0.284 0.000 0.977 62 G CA 0.261 45.251 45.100 -0.184 0.000 0.641 62 G HN 0.711 nan 8.290 nan 0.000 0.533 63 Q N -0.682 119.000 119.800 -0.197 0.000 2.394 63 Q HA 0.551 4.892 4.340 0.000 0.000 0.248 63 Q C -0.536 175.285 176.000 -0.299 0.000 0.992 63 Q CA -0.120 55.596 55.803 -0.145 0.000 0.888 63 Q CB 0.642 29.350 28.738 -0.050 0.000 1.257 63 Q HN 0.434 nan 8.270 nan 0.000 0.462 64 Y N 0.462 120.730 120.300 -0.053 0.000 2.387 64 Y HA 0.277 4.827 4.550 0.000 0.000 0.336 64 Y C -0.094 175.761 175.900 -0.074 0.000 1.067 64 Y CA -1.034 57.040 58.100 -0.043 0.000 1.114 64 Y CB 0.896 39.340 38.460 -0.026 0.000 1.208 64 Y HN 0.498 nan 8.280 nan 0.000 0.458 65 L N 3.068 124.339 121.223 0.079 0.000 2.485 65 L HA 0.538 4.878 4.340 0.000 0.000 0.275 65 L C -0.212 176.738 176.870 0.133 0.000 1.207 65 L CA 0.383 55.220 54.840 -0.005 0.000 0.855 65 L CB -0.188 41.781 42.059 -0.151 0.000 1.114 65 L HN 0.751 nan 8.230 nan 0.000 0.485 66 A N 6.157 128.942 122.820 -0.059 0.000 2.587 66 A HA 0.728 5.048 4.320 0.000 0.000 0.293 66 A C -1.227 176.390 177.584 0.055 0.000 1.087 66 A CA -0.673 51.310 52.037 -0.090 0.000 0.692 66 A CB 1.395 19.993 19.000 -0.669 0.000 1.291 66 A HN 0.767 nan 8.150 nan 0.000 0.407 67 M N 2.300 122.045 119.600 0.241 0.000 2.197 67 M HA 0.424 4.904 4.480 0.000 0.000 0.301 67 M C -1.173 175.390 176.300 0.438 0.000 0.987 67 M CA -0.584 54.935 55.300 0.364 0.000 0.921 67 M CB 1.309 34.142 32.600 0.389 0.000 1.569 67 M HN 0.957 nan 8.290 nan 0.000 0.431 68 D N 2.146 122.811 120.400 0.442 0.000 2.433 68 D HA 0.173 4.814 4.640 0.000 0.000 0.255 68 D C 1.066 177.528 176.300 0.269 0.000 1.226 68 D CA 0.018 54.214 54.000 0.327 0.000 1.015 68 D CB 0.314 41.172 40.800 0.097 0.000 1.091 68 D HN 0.691 nan 8.370 nan 0.000 0.527 69 T N -3.971 110.733 114.554 0.250 0.000 3.025 69 T HA -0.122 4.228 4.350 0.000 0.000 0.270 69 T C 0.776 175.584 174.700 0.180 0.000 1.126 69 T CA 0.838 63.090 62.100 0.253 0.000 1.105 69 T CB -0.279 68.728 68.868 0.231 0.000 0.884 69 T HN 0.364 nan 8.240 nan 0.000 0.522 70 D N 0.940 121.373 120.400 0.054 0.000 2.339 70 D HA 0.221 4.861 4.640 0.000 0.000 0.217 70 D C 1.613 177.686 176.300 -0.378 0.000 1.050 70 D CA 0.765 54.734 54.000 -0.051 0.000 0.856 70 D CB 0.275 41.044 40.800 -0.051 0.000 0.922 70 D HN 0.629 nan 8.370 nan 0.000 0.518 71 G N 0.883 109.404 108.800 -0.465 0.000 2.157 71 G HA2 -0.211 3.749 3.960 0.000 0.000 0.239 71 G HA3 -0.211 3.749 3.960 0.000 0.000 0.239 71 G C 0.152 174.845 174.900 -0.345 0.000 0.982 71 G CA -0.347 44.253 45.100 -0.835 0.000 0.650 71 G HN 0.188 nan 8.290 nan 0.000 0.527 72 L N 0.973 122.116 121.223 -0.134 0.000 2.312 72 L HA 0.541 4.882 4.340 0.000 0.000 0.281 72 L C 1.230 178.181 176.870 0.135 0.000 1.070 72 L CA -0.499 54.326 54.840 -0.024 0.000 0.805 72 L CB 1.112 43.158 42.059 -0.022 0.000 1.174 72 L HN 0.093 nan 8.230 nan 0.000 0.434 73 L N 4.408 125.703 121.223 0.119 0.000 2.436 73 L HA 0.303 4.643 4.340 0.000 0.000 0.265 73 L C -0.537 176.490 176.870 0.261 0.000 1.168 73 L CA -0.260 54.682 54.840 0.169 0.000 0.815 73 L CB 0.562 42.658 42.059 0.063 0.000 1.109 73 L HN 0.568 nan 8.230 nan 0.000 0.462 74 Y N -0.436 119.899 120.300 0.058 0.000 2.641 74 Y HA 0.643 5.193 4.550 0.000 0.000 0.333 74 Y C -0.345 175.589 175.900 0.058 0.000 1.174 74 Y CA -1.515 56.610 58.100 0.041 0.000 1.057 74 Y CB 0.885 39.368 38.460 0.040 0.000 1.322 74 Y HN 0.488 nan 8.280 nan 0.000 0.457 75 G N 1.293 110.135 108.800 0.071 0.000 2.333 75 G HA2 0.435 4.396 3.960 0.000 0.000 0.290 75 G HA3 0.435 4.396 3.960 0.000 0.000 0.290 75 G C -0.841 174.080 174.900 0.035 0.000 1.150 75 G CA -0.278 44.808 45.100 -0.023 0.000 0.895 75 G HN 0.775 nan 8.290 nan 0.000 0.444 76 S N 1.388 117.047 115.700 -0.068 0.000 2.565 76 S HA 0.247 4.717 4.470 0.000 0.000 0.290 76 S C 1.120 175.809 174.600 0.148 0.000 1.150 76 S CA -0.681 57.562 58.200 0.072 0.000 1.058 76 S CB 1.491 64.669 63.200 -0.037 0.000 1.032 76 S HN 0.513 nan 8.310 nan 0.000 0.510 77 Q N 1.598 121.489 119.800 0.152 0.000 2.297 77 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 77 Q C 0.796 176.892 176.000 0.161 0.000 0.962 77 Q CA 0.827 56.709 55.803 0.133 0.000 0.879 77 Q CB -0.294 28.500 28.738 0.093 0.000 0.947 77 Q HN 0.881 nan 8.270 nan 0.000 0.462 78 T N -1.816 112.804 114.554 0.111 0.000 2.907 78 T HA 0.464 4.814 4.350 0.000 0.000 0.292 78 T C -2.764 171.764 174.700 -0.287 0.000 1.043 78 T CA -2.149 59.925 62.100 -0.043 0.000 1.003 78 T CB 2.816 71.649 68.868 -0.058 0.000 1.084 78 T HN -0.166 nan 8.240 nan 0.000 0.483 79 P HA 0.225 nan 4.420 nan 0.000 0.219 79 P C -0.772 176.266 177.300 -0.437 0.000 1.832 79 P CA -0.373 62.079 63.100 -1.080 0.000 1.014 79 P CB -0.622 29.900 31.700 -1.963 0.000 1.939 80 N N -0.009 118.589 118.700 -0.170 0.000 2.495 80 N HA 0.025 4.765 4.740 0.000 0.000 0.294 80 N C 1.336 176.855 175.510 0.016 0.000 1.276 80 N CA -0.724 52.295 53.050 -0.052 0.000 0.973 80 N CB 0.114 38.587 38.487 -0.024 0.000 1.143 80 N HN 0.093 nan 8.380 nan 0.000 0.589 81 E N -1.031 119.166 120.200 -0.006 0.000 2.209 81 E HA -0.268 4.082 4.350 0.000 0.000 0.196 81 E C 0.729 177.280 176.600 -0.082 0.000 0.993 81 E CA 1.360 57.735 56.400 -0.042 0.000 0.819 81 E CB -0.427 29.240 29.700 -0.055 0.000 0.745 81 E HN 0.694 nan 8.360 nan 0.000 0.477 82 E N 0.286 120.467 120.200 -0.031 0.000 2.482 82 E HA 0.020 4.370 4.350 0.000 0.000 0.196 82 E C 1.455 177.977 176.600 -0.131 0.000 1.047 82 E CA 0.548 56.931 56.400 -0.029 0.000 0.869 82 E CB 0.276 30.059 29.700 0.139 0.000 0.836 82 E HN 0.450 nan 8.360 nan 0.000 0.520 83 A N 0.718 123.490 122.820 -0.079 0.000 2.308 83 A HA 0.179 4.499 4.320 0.000 0.000 0.217 83 A C 0.777 178.329 177.584 -0.053 0.000 1.216 83 A CA -0.201 51.857 52.037 0.034 0.000 0.864 83 A CB 0.248 19.348 19.000 0.166 0.000 0.902 83 A HN 0.080 nan 8.150 nan 0.000 0.499 84 L N 0.911 121.923 121.223 -0.351 0.000 2.276 84 L HA 0.483 4.823 4.340 0.000 0.000 0.286 84 L C -1.155 175.320 176.870 -0.658 0.000 1.061 84 L CA -0.271 54.285 54.840 -0.474 0.000 0.807 84 L CB 0.972 42.799 42.059 -0.387 0.000 1.177 84 L HN 0.281 nan 8.230 nan 0.000 0.429 85 F N 3.372 123.252 119.950 -0.117 0.000 2.561 85 F HA 0.465 4.992 4.527 0.000 0.000 0.321 85 F C -0.121 175.679 175.800 -0.000 0.000 1.065 85 F CA -0.731 57.265 58.000 -0.007 0.000 0.934 85 F CB 1.662 40.717 39.000 0.092 0.000 1.215 85 F HN 0.138 nan 8.300 nan 0.000 0.471 86 L N 2.130 123.461 121.223 0.181 0.000 2.261 86 L HA 0.330 4.670 4.340 0.000 0.000 0.289 86 L C -0.016 176.900 176.870 0.077 0.000 1.059 86 L CA -0.301 54.597 54.840 0.097 0.000 0.816 86 L CB 0.886 42.980 42.059 0.059 0.000 1.191 86 L HN 0.645 nan 8.230 nan 0.000 0.431 87 E N 5.169 125.390 120.200 0.035 0.000 2.152 87 E HA 0.277 4.627 4.350 0.000 0.000 0.285 87 E C -0.793 175.720 176.600 -0.146 0.000 1.043 87 E CA -0.651 55.662 56.400 -0.145 0.000 0.839 87 E CB 0.648 30.364 29.700 0.026 0.000 1.069 87 E HN 0.435 nan 8.360 nan 0.000 0.399 88 R N 3.235 123.629 120.500 -0.177 0.000 2.807 88 R HA 0.377 4.718 4.340 0.000 0.000 0.276 88 R C -0.704 175.574 176.300 -0.037 0.000 0.979 88 R CA -1.160 54.898 56.100 -0.070 0.000 0.928 88 R CB 1.160 31.488 30.300 0.046 0.000 1.191 88 R HN 0.515 nan 8.270 nan 0.000 0.471 89 L N 1.249 122.468 121.223 -0.008 0.000 2.417 89 L HA 0.315 4.655 4.340 0.000 0.000 0.268 89 L C -0.275 176.656 176.870 0.103 0.000 1.158 89 L CA 0.345 55.204 54.840 0.031 0.000 0.819 89 L CB 0.632 42.698 42.059 0.012 0.000 1.112 89 L HN 0.596 nan 8.230 nan 0.000 0.458 90 E N 2.192 122.483 120.200 0.153 0.000 2.331 90 E HA 0.320 4.670 4.350 0.000 0.000 0.275 90 E C -0.740 176.007 176.600 0.245 0.000 0.895 90 E CA -0.289 56.236 56.400 0.208 0.000 0.753 90 E CB 1.194 31.040 29.700 0.242 0.000 1.216 90 E HN 0.601 nan 8.360 nan 0.000 0.434 91 E N 2.608 122.927 120.200 0.199 0.000 2.539 91 E HA -0.339 4.012 4.350 0.000 0.000 0.253 91 E C -0.615 176.074 176.600 0.148 0.000 1.145 91 E CA 0.826 57.340 56.400 0.190 0.000 0.738 91 E CB -1.530 28.347 29.700 0.295 0.000 1.308 91 E HN 0.794 nan 8.360 nan 0.000 0.409 92 N N -2.336 116.431 118.700 0.112 0.000 2.708 92 N HA -0.283 4.457 4.740 0.000 0.000 0.251 92 N C 0.325 175.896 175.510 0.102 0.000 1.123 92 N CA 1.665 54.762 53.050 0.078 0.000 0.739 92 N CB -0.801 37.715 38.487 0.048 0.000 1.113 92 N HN 0.634 nan 8.380 nan 0.000 0.561 93 H N -2.561 116.472 119.070 -0.061 0.000 1.829 93 H HA 0.252 4.808 4.556 0.000 0.000 0.154 93 H C -0.315 174.893 175.328 -0.200 0.000 0.995 93 H CA 0.222 56.147 56.048 -0.206 0.000 0.966 93 H CB 0.214 29.707 29.762 -0.448 0.000 0.844 93 H HN 0.136 nan 8.280 nan 0.000 0.340 94 Y N 1.061 121.358 120.300 -0.004 0.000 2.295 94 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 94 Y C 0.222 176.118 175.900 -0.006 0.000 1.311 94 Y CA -0.376 57.695 58.100 -0.049 0.000 1.430 94 Y CB 0.350 38.835 38.460 0.042 0.000 1.339 94 Y HN 0.200 nan 8.280 nan 0.000 0.552 95 N N -0.161 118.679 118.700 0.233 0.000 2.400 95 N HA 0.424 5.165 4.740 0.000 0.000 0.288 95 N C -0.947 174.611 175.510 0.080 0.000 1.024 95 N CA -0.620 52.477 53.050 0.079 0.000 0.894 95 N CB 1.471 40.027 38.487 0.115 0.000 1.173 95 N HN 0.645 nan 8.380 nan 0.000 0.487 96 T N -1.338 113.145 114.554 -0.117 0.000 2.924 96 T HA 0.630 4.981 4.350 0.000 0.000 0.291 96 T C -1.157 173.314 174.700 -0.382 0.000 1.045 96 T CA -0.609 61.512 62.100 0.035 0.000 1.015 96 T CB 0.989 70.015 68.868 0.265 0.000 1.103 96 T HN 0.274 nan 8.240 nan 0.000 0.496 97 Y N 0.326 120.766 120.300 0.233 0.000 2.349 97 Y HA 0.558 5.108 4.550 0.000 0.000 0.324 97 Y C -0.251 175.747 175.900 0.164 0.000 1.005 97 Y CA -1.105 57.064 58.100 0.116 0.000 1.240 97 Y CB 1.177 39.544 38.460 -0.154 0.000 1.117 97 Y HN 0.584 nan 8.280 nan 0.000 0.463 98 I N 2.080 122.746 120.570 0.160 0.000 2.392 98 I HA 0.241 4.412 4.170 0.000 0.000 0.295 98 I C 0.434 176.659 176.117 0.180 0.000 0.985 98 I CA -0.787 60.481 61.300 -0.054 0.000 1.221 98 I CB 1.653 39.476 38.000 -0.295 0.000 1.366 98 I HN 0.532 nan 8.210 nan 0.000 0.467 99 S N 5.711 121.519 115.700 0.179 0.000 2.515 99 S HA -0.017 4.453 4.470 0.000 0.000 0.285 99 S C 1.194 175.723 174.600 -0.118 0.000 1.265 99 S CA -0.108 58.088 58.200 -0.008 0.000 1.079 99 S CB 0.377 63.708 63.200 0.217 0.000 0.877 99 S HN 0.762 nan 8.310 nan 0.000 0.493 100 K N 4.603 124.854 120.400 -0.248 0.000 2.026 100 K HA -0.142 4.178 4.320 0.000 0.000 0.208 100 K C 2.108 178.586 176.600 -0.203 0.000 1.048 100 K CA 1.581 57.758 56.287 -0.185 0.000 0.929 100 K CB -0.257 32.122 32.500 -0.200 0.000 0.713 100 K HN 0.740 nan 8.250 nan 0.000 0.439 101 K N -0.331 119.907 120.400 -0.270 0.000 2.103 101 K HA -0.168 4.152 4.320 0.000 0.000 0.207 101 K C 0.792 177.070 176.600 -0.537 0.000 1.048 101 K CA 1.457 57.508 56.287 -0.393 0.000 0.930 101 K CB 0.008 32.230 32.500 -0.464 0.000 0.716 101 K HN 0.364 nan 8.250 nan 0.000 0.444 102 H N -1.013 117.970 119.070 -0.145 0.000 2.469 102 H HA 0.243 4.799 4.556 0.000 0.000 0.286 102 H C 1.044 176.208 175.328 -0.273 0.000 1.106 102 H CA 0.377 56.257 56.048 -0.280 0.000 1.055 102 H CB 0.798 30.377 29.762 -0.305 0.000 1.618 102 H HN 0.274 nan 8.280 nan 0.000 0.559 103 A N 1.532 124.273 122.820 -0.130 0.000 1.940 103 A HA -0.198 4.122 4.320 0.000 0.000 0.219 103 A C 2.342 179.858 177.584 -0.114 0.000 1.176 103 A CA 1.674 53.642 52.037 -0.114 0.000 0.631 103 A CB -0.072 18.875 19.000 -0.088 0.000 0.814 103 A HN 0.468 nan 8.150 nan 0.000 0.446 104 E N 0.833 120.956 120.200 -0.129 0.000 2.265 104 E HA -0.197 4.153 4.350 0.000 0.000 0.196 104 E C 1.235 177.755 176.600 -0.132 0.000 0.996 104 E CA 1.485 57.823 56.400 -0.104 0.000 0.832 104 E CB -0.363 29.273 29.700 -0.106 0.000 0.756 104 E HN 0.677 nan 8.360 nan 0.000 0.491 105 K N 0.266 120.507 120.400 -0.265 0.000 2.444 105 K HA 0.060 4.380 4.320 0.000 0.000 0.193 105 K C -0.169 176.349 176.600 -0.137 0.000 1.024 105 K CA 0.212 56.275 56.287 -0.374 0.000 1.077 105 K CB 0.009 31.844 32.500 -1.108 0.000 0.833 105 K HN -0.025 nan 8.250 nan 0.000 0.517 106 N N 0.440 119.098 118.700 -0.071 0.000 2.738 106 N HA -0.155 4.585 4.740 0.000 0.000 0.249 106 N C -1.666 173.947 175.510 0.173 0.000 1.047 106 N CA 0.700 53.746 53.050 -0.006 0.000 0.707 106 N CB -1.176 37.437 38.487 0.210 0.000 0.937 106 N HN 0.251 nan 8.380 nan 0.000 0.545 107 W N 0.744 121.961 121.300 -0.139 0.000 2.332 107 W HA 0.472 5.132 4.660 0.000 0.000 0.306 107 W C 0.301 176.747 176.519 -0.121 0.000 1.149 107 W CA -0.593 56.742 57.345 -0.017 0.000 1.271 107 W CB -0.332 29.145 29.460 0.028 0.000 1.243 107 W HN -0.008 nan 8.180 nan 0.000 0.459 108 F N 1.448 121.527 119.950 0.215 0.000 2.483 108 F HA 0.469 4.996 4.527 0.000 0.000 0.329 108 F C 0.446 176.335 175.800 0.148 0.000 1.064 108 F CA -1.345 56.752 58.000 0.162 0.000 0.986 108 F CB 0.534 39.570 39.000 0.060 0.000 1.218 108 F HN -0.275 nan 8.300 nan 0.000 0.484 109 V N 1.496 121.623 119.914 0.355 0.000 2.555 109 V HA 0.635 4.755 4.120 0.000 0.000 0.286 109 V C 0.367 176.664 176.094 0.339 0.000 1.044 109 V CA 0.024 62.428 62.300 0.173 0.000 1.026 109 V CB 0.572 32.316 31.823 -0.132 0.000 0.981 109 V HN 0.895 nan 8.190 nan 0.000 0.480 110 G N 4.421 113.372 108.800 0.251 0.000 2.742 110 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 110 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 110 G C -1.749 173.214 174.900 0.105 0.000 1.436 110 G CA -0.713 44.520 45.100 0.220 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.183 122.406 121.223 0.001 0.000 2.346 111 L HA 0.509 4.849 4.340 0.000 0.000 0.276 111 L C 0.462 177.253 176.870 -0.133 0.000 1.006 111 L CA -0.961 53.838 54.840 -0.068 0.000 0.817 111 L CB 2.334 44.353 42.059 -0.066 0.000 1.272 111 L HN 0.423 nan 8.230 nan 0.000 0.421 112 K N 1.331 121.653 120.400 -0.130 0.000 2.118 112 K HA 0.204 4.524 4.320 0.000 0.000 0.240 112 K C 0.638 177.180 176.600 -0.097 0.000 1.035 112 K CA -0.447 55.770 56.287 -0.116 0.000 0.899 112 K CB 0.886 33.325 32.500 -0.101 0.000 1.085 112 K HN 0.430 nan 8.250 nan 0.000 0.498 113 K N 0.823 121.190 120.400 -0.054 0.000 2.288 113 K HA -0.116 4.204 4.320 0.000 0.000 0.201 113 K C 1.234 177.894 176.600 0.100 0.000 1.048 113 K CA 1.343 57.642 56.287 0.020 0.000 0.956 113 K CB -0.108 32.383 32.500 -0.014 0.000 0.746 113 K HN 0.481 nan 8.250 nan 0.000 0.461 114 N N -0.346 118.345 118.700 -0.014 0.000 2.461 114 N HA 0.006 4.747 4.740 0.000 0.000 0.188 114 N C 0.971 176.369 175.510 -0.186 0.000 1.134 114 N CA 0.877 53.911 53.050 -0.026 0.000 0.878 114 N CB 0.548 39.011 38.487 -0.041 0.000 0.972 114 N HN 0.190 nan 8.380 nan 0.000 0.456 115 G N -0.732 107.757 108.800 -0.519 0.000 2.176 115 G HA2 -0.281 3.679 3.960 0.000 0.000 0.232 115 G HA3 -0.281 3.679 3.960 0.000 0.000 0.232 115 G C 0.032 174.690 174.900 -0.402 0.000 0.986 115 G CA 0.296 44.830 45.100 -0.943 0.000 0.643 115 G HN 0.818 nan 8.290 nan 0.000 0.522 116 S N -0.083 115.476 115.700 -0.235 0.000 2.610 116 S HA 0.603 5.073 4.470 0.000 0.000 0.273 116 S C 1.007 175.538 174.600 -0.115 0.000 1.274 116 S CA -0.211 57.906 58.200 -0.137 0.000 1.023 116 S CB 1.540 64.683 63.200 -0.095 0.000 0.962 116 S HN 1.714 nan 8.310 nan 0.000 0.523 117 C N 2.117 121.372 119.300 -0.075 0.000 2.657 117 C HA 0.530 4.990 4.460 0.000 0.000 0.404 117 C C 0.380 175.339 174.990 -0.052 0.000 1.291 117 C CA -1.043 57.947 59.018 -0.047 0.000 2.218 117 C CB -0.684 27.043 27.740 -0.022 0.000 2.687 117 C HN 0.883 nan 8.230 nan 0.000 0.634 118 K N 1.537 121.911 120.400 -0.043 0.000 2.090 118 K HA 0.395 4.716 4.320 0.000 0.000 0.250 118 K C 0.035 176.590 176.600 -0.076 0.000 1.004 118 K CA -0.304 55.946 56.287 -0.061 0.000 0.919 118 K CB 0.708 33.171 32.500 -0.061 0.000 1.045 118 K HN 0.702 nan 8.250 nan 0.000 0.471 119 R N 0.119 120.550 120.500 -0.116 0.000 2.368 119 R HA 0.111 4.451 4.340 0.000 0.000 0.302 119 R C 1.415 177.538 176.300 -0.296 0.000 1.002 119 R CA -0.245 55.736 56.100 -0.199 0.000 0.929 119 R CB 1.143 31.324 30.300 -0.199 0.000 1.073 119 R HN 0.920 nan 8.270 nan 0.000 0.464 120 G N 3.957 112.450 108.800 -0.512 0.000 2.624 120 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 120 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 120 G C -1.001 173.442 174.900 -0.760 0.000 1.169 120 G CA 0.801 45.423 45.100 -0.796 0.000 0.771 120 G HN 0.487 nan 8.290 nan 0.000 0.598 121 P HA -0.043 nan 4.420 nan 0.000 0.221 121 P C 1.598 178.913 177.300 0.025 0.000 1.145 121 P CA 0.826 63.857 63.100 -0.115 0.000 0.795 121 P CB 0.148 31.801 31.700 -0.078 0.000 0.775 122 R N -0.872 119.596 120.500 -0.053 0.000 2.359 122 R HA 0.179 4.519 4.340 0.000 0.000 0.231 122 R C 0.772 177.082 176.300 0.017 0.000 0.913 122 R CA 0.417 56.526 56.100 0.016 0.000 1.075 122 R CB -0.817 29.463 30.300 -0.033 0.000 1.087 122 R HN 0.286 nan 8.270 nan 0.000 0.515 123 T N -0.752 113.830 114.554 0.046 0.000 2.945 123 T HA 0.627 4.977 4.350 0.000 0.000 0.286 123 T C -0.369 174.411 174.700 0.133 0.000 1.025 123 T CA -0.663 61.431 62.100 -0.010 0.000 1.039 123 T CB 1.793 70.744 68.868 0.138 0.000 1.068 123 T HN 0.487 nan 8.240 nan 0.000 0.497 124 H N -2.290 116.756 119.070 -0.041 0.000 2.984 124 H HA 0.396 4.952 4.556 0.000 0.000 0.298 124 H C -1.843 173.314 175.328 -0.285 0.000 1.378 124 H CA -1.237 54.806 56.048 -0.008 0.000 1.241 124 H CB -0.541 29.282 29.762 0.102 0.000 1.894 124 H HN 0.565 nan 8.280 nan 0.000 0.511 125 Y N 1.089 121.420 120.300 0.052 0.000 2.788 125 Y HA 0.251 4.801 4.550 0.000 0.000 0.341 125 Y C 2.031 177.945 175.900 0.024 0.000 1.258 125 Y CA 2.620 60.684 58.100 -0.060 0.000 1.503 125 Y CB 0.286 38.819 38.460 0.123 0.000 1.325 125 Y HN 1.212 nan 8.280 nan 0.000 0.614 126 G N 1.190 110.064 108.800 0.123 0.000 2.234 126 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 126 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 126 G C 0.142 175.013 174.900 -0.048 0.000 0.997 126 G CA -0.089 45.054 45.100 0.072 0.000 0.623 126 G HN 0.556 nan 8.290 nan 0.000 0.514 127 Q N 0.056 119.736 119.800 -0.201 0.000 2.306 127 Q HA 0.470 4.810 4.340 0.000 0.000 0.241 127 Q C 0.950 176.782 176.000 -0.279 0.000 0.948 127 Q CA -0.482 55.152 55.803 -0.282 0.000 0.886 127 Q CB 0.800 29.259 28.738 -0.464 0.000 1.227 127 Q HN 0.066 nan 8.270 nan 0.000 0.457 128 K N 0.766 121.011 120.400 -0.257 0.000 2.305 128 K HA 0.018 4.339 4.320 0.000 0.000 0.199 128 K C 1.598 177.982 176.600 -0.360 0.000 1.047 128 K CA 0.682 56.787 56.287 -0.304 0.000 0.976 128 K CB 0.020 32.376 32.500 -0.241 0.000 0.765 128 K HN 0.650 nan 8.250 nan 0.000 0.474 129 A N 1.952 124.584 122.820 -0.314 0.000 2.019 129 A HA -0.105 4.215 4.320 0.000 0.000 0.219 129 A C 2.009 179.396 177.584 -0.328 0.000 1.164 129 A CA 1.126 52.980 52.037 -0.305 0.000 0.644 129 A CB -0.642 18.224 19.000 -0.223 0.000 0.805 129 A HN 0.430 nan 8.150 nan 0.000 0.449 130 I N -3.170 117.216 120.570 -0.306 0.000 3.684 130 I HA 0.277 4.448 4.170 0.000 0.000 0.304 130 I C -0.176 175.870 176.117 -0.119 0.000 1.278 130 I CA -0.116 61.096 61.300 -0.146 0.000 1.272 130 I CB -0.109 37.679 38.000 -0.354 0.000 1.029 130 I HN -0.014 nan 8.210 nan 0.000 0.458 131 L N 2.225 123.206 121.223 -0.402 0.000 2.278 131 L HA 0.426 4.766 4.340 0.000 0.000 0.287 131 L C -0.928 175.643 176.870 -0.498 0.000 1.072 131 L CA -0.111 54.486 54.840 -0.404 0.000 0.819 131 L CB 0.470 42.053 42.059 -0.794 0.000 1.176 131 L HN 0.035 nan 8.230 nan 0.000 0.435 132 F N 3.675 123.671 119.950 0.076 0.000 2.561 132 F HA 0.604 5.131 4.527 0.000 0.000 0.321 132 F C -0.327 175.638 175.800 0.275 0.000 1.065 132 F CA -0.827 57.274 58.000 0.168 0.000 0.934 132 F CB 2.007 41.155 39.000 0.248 0.000 1.215 132 F HN 0.163 nan 8.300 nan 0.000 0.471 133 L N 5.170 126.677 121.223 0.473 0.000 2.406 133 L HA 0.614 4.954 4.340 0.000 0.000 0.272 133 L C -2.633 174.441 176.870 0.340 0.000 0.980 133 L CA -2.379 52.667 54.840 0.342 0.000 0.831 133 L CB 1.908 44.166 42.059 0.331 0.000 1.253 133 L HN 0.202 nan 8.230 nan 0.000 0.406 134 P HA 0.285 nan 4.420 nan 0.000 0.276 134 P C -1.302 176.100 177.300 0.169 0.000 1.230 134 P CA -0.130 63.101 63.100 0.217 0.000 0.776 134 P CB 1.132 32.938 31.700 0.178 0.000 0.888 135 L N 4.531 125.858 121.223 0.172 0.000 2.388 135 L HA 0.511 4.851 4.340 0.000 0.000 0.264 135 L C -2.238 174.672 176.870 0.066 0.000 0.998 135 L CA -2.831 52.079 54.840 0.117 0.000 0.817 135 L CB 2.726 44.878 42.059 0.156 0.000 1.338 135 L HN 0.191 nan 8.230 nan 0.000 0.414 136 P HA 0.060 nan 4.420 nan 0.000 0.269 136 P C -0.190 177.096 177.300 -0.024 0.000 1.215 136 P CA -0.184 62.920 63.100 0.006 0.000 0.780 136 P CB 1.021 32.721 31.700 0.000 0.000 0.898 137 V N 0.000 119.893 119.914 -0.034 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556