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 3h2q_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPXXXX XXXXXXXXXR VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXX GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.033 19.000 0.056 0.000 0.831 2 T N 2.674 117.264 114.554 0.061 0.000 2.897 2 T HA 0.517 4.869 4.350 0.002 0.000 0.294 2 T C 0.045 174.799 174.700 0.089 0.000 1.004 2 T CA -0.039 62.097 62.100 0.059 0.000 1.106 2 T CB 0.836 69.730 68.868 0.042 0.000 0.949 2 T HN 0.588 nan 8.240 nan 0.000 0.520 3 K N 0.784 121.236 120.400 0.086 0.000 2.385 3 K HA 0.806 5.127 4.320 0.002 0.000 0.248 3 K C -0.804 175.850 176.600 0.090 0.000 0.955 3 K CA -0.968 55.389 56.287 0.118 0.000 0.816 3 K CB 2.504 35.075 32.500 0.119 0.000 1.250 3 K HN 0.687 nan 8.250 nan 0.000 0.434 4 A N 0.936 123.835 122.820 0.132 0.000 2.569 4 A HA 0.838 5.159 4.320 0.002 0.000 0.290 4 A C -1.682 176.021 177.584 0.200 0.000 1.136 4 A CA -0.729 51.372 52.037 0.107 0.000 0.710 4 A CB 2.055 21.044 19.000 -0.018 0.000 1.303 4 A HN 0.405 nan 8.150 nan 0.000 0.413 5 V N -0.992 119.017 119.914 0.158 0.000 3.120 5 V HA 0.685 4.806 4.120 0.002 0.000 0.303 5 V C -1.558 174.610 176.094 0.124 0.000 1.238 5 V CA -0.204 62.163 62.300 0.112 0.000 1.008 5 V CB 1.801 33.626 31.823 0.003 0.000 1.064 5 V HN 1.836 nan 8.190 nan 0.000 0.434 6 C N 5.063 124.423 119.300 0.100 0.000 2.701 6 C HA 0.779 5.240 4.460 0.002 0.000 0.336 6 C C -1.010 173.994 174.990 0.023 0.000 1.123 6 C CA -0.301 58.767 59.018 0.083 0.000 1.326 6 C CB 0.936 28.782 27.740 0.178 0.000 1.833 6 C HN 0.840 nan 8.230 nan 0.000 0.473 7 V N 7.354 127.273 119.914 0.008 0.000 2.350 7 V HA 0.375 4.496 4.120 0.002 0.000 0.276 7 V C 0.074 176.167 176.094 -0.001 0.000 1.028 7 V CA -0.209 62.088 62.300 -0.006 0.000 0.860 7 V CB 1.177 32.993 31.823 -0.012 0.000 0.990 7 V HN 0.749 nan 8.190 nan 0.000 0.453 8 L N 6.235 127.459 121.223 0.002 0.000 2.305 8 L HA 0.543 4.885 4.340 0.002 0.000 0.281 8 L C 0.128 176.990 176.870 -0.012 0.000 1.085 8 L CA -0.032 54.809 54.840 0.002 0.000 0.813 8 L CB 0.679 42.751 42.059 0.022 0.000 1.157 8 L HN 0.591 nan 8.230 nan 0.000 0.436 9 K N 1.697 122.086 120.400 -0.018 0.000 2.512 9 K HA 0.837 5.158 4.320 0.002 0.000 0.263 9 K C -0.367 176.216 176.600 -0.029 0.000 0.966 9 K CA -0.792 55.481 56.287 -0.022 0.000 0.851 9 K CB 2.522 35.010 32.500 -0.020 0.000 1.395 9 K HN 0.667 nan 8.250 nan 0.000 0.440 10 G N -0.269 108.514 108.800 -0.028 0.000 2.782 10 G HA2 0.166 4.127 3.960 0.002 0.000 0.304 10 G HA3 0.166 4.127 3.960 0.002 0.000 0.304 10 G C -0.711 174.175 174.900 -0.023 0.000 1.315 10 G CA -0.478 44.604 45.100 -0.030 0.000 0.791 10 G HN 0.513 nan 8.290 nan 0.000 0.519 11 D N -0.289 120.098 120.400 -0.021 0.000 2.317 11 D HA 0.121 4.762 4.640 0.002 0.000 0.211 11 D C 1.480 177.773 176.300 -0.012 0.000 0.966 11 D CA 1.042 55.034 54.000 -0.015 0.000 0.876 11 D CB 0.557 41.350 40.800 -0.011 0.000 0.927 11 D HN 0.404 nan 8.370 nan 0.000 0.519 12 G N 1.021 109.812 108.800 -0.015 0.000 2.890 12 G HA2 0.301 4.262 3.960 0.002 0.000 0.189 12 G HA3 0.301 4.262 3.960 0.002 0.000 0.189 12 G C -1.738 173.151 174.900 -0.018 0.000 1.342 12 G CA -0.502 44.590 45.100 -0.013 0.000 1.026 12 G HN -0.096 nan 8.290 nan 0.000 0.579 13 P HA 0.161 nan 4.420 nan 0.000 0.255 13 P C 0.057 177.337 177.300 -0.032 0.000 1.248 13 P CA -0.053 63.033 63.100 -0.022 0.000 0.807 13 P CB 0.297 31.985 31.700 -0.019 0.000 1.150 14 V N 2.730 122.620 119.914 -0.040 0.000 2.470 14 V HA 0.122 4.243 4.120 0.002 0.000 0.276 14 V C 0.518 176.587 176.094 -0.042 0.000 1.040 14 V CA 0.398 62.666 62.300 -0.054 0.000 1.008 14 V CB -0.062 31.719 31.823 -0.071 0.000 0.990 14 V HN 0.325 nan 8.190 nan 0.000 0.477 15 Q N 3.938 123.712 119.800 -0.042 0.000 2.472 15 Q HA 0.853 5.195 4.340 0.002 0.000 0.281 15 Q C -0.539 175.441 176.000 -0.034 0.000 0.997 15 Q CA -0.863 54.921 55.803 -0.032 0.000 0.828 15 Q CB 2.683 31.405 28.738 -0.027 0.000 1.443 15 Q HN 0.812 nan 8.270 nan 0.000 0.390 16 G N 0.533 109.317 108.800 -0.027 0.000 2.356 16 G HA2 0.519 4.480 3.960 0.002 0.000 0.294 16 G HA3 0.519 4.480 3.960 0.002 0.000 0.294 16 G C -1.861 173.018 174.900 -0.035 0.000 1.423 16 G CA -0.867 44.213 45.100 -0.034 0.000 0.806 16 G HN 0.558 nan 8.290 nan 0.000 0.527 17 I N 0.847 121.382 120.570 -0.059 0.000 2.466 17 I HA 0.449 4.620 4.170 0.002 0.000 0.289 17 I C -0.794 175.231 176.117 -0.153 0.000 1.026 17 I CA -0.856 60.393 61.300 -0.086 0.000 1.078 17 I CB 1.986 39.933 38.000 -0.087 0.000 1.249 17 I HN 0.172 nan 8.210 nan 0.000 0.429 18 I N 5.628 126.090 120.570 -0.180 0.000 2.436 18 I HA 0.374 4.546 4.170 0.002 0.000 0.289 18 I C -0.464 175.320 176.117 -0.555 0.000 1.010 18 I CA -0.607 60.485 61.300 -0.347 0.000 1.098 18 I CB 1.636 39.513 38.000 -0.205 0.000 1.266 18 I HN 0.544 nan 8.210 nan 0.000 0.434 19 N N 5.944 124.079 118.700 -0.942 0.000 2.456 19 N HA 0.597 5.338 4.740 0.002 0.000 0.296 19 N C -1.198 173.636 175.510 -1.126 0.000 1.102 19 N CA -0.274 52.139 53.050 -1.061 0.000 0.924 19 N CB 2.222 39.655 38.487 -1.756 0.000 1.186 19 N HN 0.252 nan 8.380 nan 0.000 0.492 20 F N 0.105 119.857 119.950 -0.330 0.000 2.551 20 F HA 0.380 4.908 4.527 0.002 0.000 0.316 20 F C 0.403 176.278 175.800 0.124 0.000 1.089 20 F CA -0.750 57.227 58.000 -0.038 0.000 0.915 20 F CB 2.202 41.190 39.000 -0.019 0.000 1.186 20 F HN 0.329 nan 8.300 nan 0.000 0.456 21 E N 2.192 122.663 120.200 0.453 0.000 2.290 21 E HA 0.283 4.635 4.350 0.002 0.000 0.274 21 E C -1.782 174.962 176.600 0.239 0.000 0.889 21 E CA -0.700 55.907 56.400 0.345 0.000 0.760 21 E CB 1.998 31.937 29.700 0.399 0.000 1.206 21 E HN 0.707 nan 8.360 nan 0.000 0.419 22 Q N 4.395 124.295 119.800 0.166 0.000 2.337 22 Q HA 0.266 4.607 4.340 0.002 0.000 0.264 22 Q C -0.207 175.843 176.000 0.084 0.000 1.007 22 Q CA -0.344 55.529 55.803 0.117 0.000 0.727 22 Q CB 1.114 29.913 28.738 0.101 0.000 1.256 22 Q HN 0.555 nan 8.270 nan 0.000 0.467 23 K N 1.551 121.992 120.400 0.068 0.000 2.103 23 K HA 0.015 4.336 4.320 0.002 0.000 0.204 23 K C -0.155 176.468 176.600 0.037 0.000 1.052 23 K CA 0.927 57.243 56.287 0.048 0.000 0.945 23 K CB 0.402 32.923 32.500 0.036 0.000 0.722 23 K HN 0.534 nan 8.250 nan 0.000 0.443 24 E N 0.061 120.283 120.200 0.036 0.000 2.183 24 E HA 0.078 4.429 4.350 0.002 0.000 0.271 24 E C 0.078 176.694 176.600 0.026 0.000 0.919 24 E CA -0.241 56.175 56.400 0.026 0.000 0.781 24 E CB 1.955 31.667 29.700 0.020 0.000 1.140 24 E HN -0.097 nan 8.360 nan 0.000 0.402 25 S N 2.591 118.303 115.700 0.019 0.000 2.392 25 S HA -0.207 4.264 4.470 0.002 0.000 0.232 25 S C 1.214 175.821 174.600 0.012 0.000 1.041 25 S CA 1.853 60.062 58.200 0.016 0.000 1.026 25 S CB 0.004 63.210 63.200 0.010 0.000 0.845 25 S HN 0.418 nan 8.310 nan 0.000 0.465 26 N N 0.342 119.046 118.700 0.007 0.000 2.356 26 N HA 0.233 4.975 4.740 0.002 0.000 0.178 26 N C 0.785 176.299 175.510 0.007 0.000 1.075 26 N CA 0.612 53.660 53.050 -0.002 0.000 0.889 26 N CB -0.069 38.411 38.487 -0.011 0.000 0.999 26 N HN 0.439 nan 8.380 nan 0.000 0.464 27 G N 1.120 109.932 108.800 0.019 0.000 2.611 27 G HA2 0.251 4.212 3.960 0.002 0.000 0.273 27 G HA3 0.251 4.212 3.960 0.002 0.000 0.273 27 G C -2.435 172.491 174.900 0.043 0.000 1.305 27 G CA -0.601 44.516 45.100 0.027 0.000 1.010 27 G HN 0.012 nan 8.290 nan 0.000 0.509 28 P HA 0.222 nan 4.420 nan 0.000 0.269 28 P C -0.514 176.842 177.300 0.093 0.000 1.209 28 P CA -0.247 62.893 63.100 0.067 0.000 0.776 28 P CB 0.995 32.727 31.700 0.055 0.000 0.876 29 V N 4.078 124.067 119.914 0.125 0.000 2.384 29 V HA 0.228 4.349 4.120 0.002 0.000 0.287 29 V C 0.466 176.684 176.094 0.207 0.000 1.020 29 V CA -0.577 61.831 62.300 0.180 0.000 0.850 29 V CB 1.050 33.001 31.823 0.213 0.000 0.987 29 V HN 0.415 nan 8.190 nan 0.000 0.436 30 K N 3.557 124.096 120.400 0.232 0.000 2.249 30 K HA 0.610 4.931 4.320 0.002 0.000 0.280 30 K C -0.975 175.855 176.600 0.383 0.000 1.033 30 K CA -0.430 56.012 56.287 0.258 0.000 0.946 30 K CB 1.831 34.435 32.500 0.174 0.000 1.005 30 K HN 0.450 nan 8.250 nan 0.000 0.469 31 V N 3.888 123.983 119.914 0.302 0.000 2.443 31 V HA 0.480 4.602 4.120 0.002 0.000 0.293 31 V C -0.974 175.254 176.094 0.223 0.000 1.021 31 V CA -0.884 61.471 62.300 0.092 0.000 0.848 31 V CB 0.370 32.212 31.823 0.031 0.000 0.998 31 V HN 0.947 nan 8.190 nan 0.000 0.424 32 W N 3.542 124.733 121.300 -0.183 0.000 3.137 32 W HA 0.946 5.607 4.660 0.001 0.000 0.324 32 W C -0.110 176.337 176.519 -0.120 0.000 1.253 32 W CA -0.089 57.188 57.345 -0.114 0.000 1.183 32 W CB 1.384 30.800 29.460 -0.073 0.000 1.424 32 W HN 0.998 nan 8.180 nan 0.000 0.566 33 G N 0.457 109.232 108.800 -0.041 0.000 2.368 33 G HA2 0.439 4.400 3.960 0.002 0.000 0.269 33 G HA3 0.439 4.400 3.960 0.002 0.000 0.269 33 G C -1.578 173.290 174.900 -0.054 0.000 1.291 33 G CA -0.218 44.801 45.100 -0.134 0.000 0.903 33 G HN 1.165 nan 8.290 nan 0.000 0.483 34 S N -1.027 114.628 115.700 -0.075 0.000 2.536 34 S HA 0.762 5.233 4.470 0.002 0.000 0.271 34 S C -1.263 173.293 174.600 -0.073 0.000 1.134 34 S CA -0.662 57.501 58.200 -0.063 0.000 0.897 34 S CB 1.108 64.289 63.200 -0.033 0.000 1.094 34 S HN 0.771 nan 8.310 nan 0.000 0.473 35 I N 4.257 124.776 120.570 -0.086 0.000 2.498 35 I HA 0.496 4.667 4.170 0.002 0.000 0.290 35 I C -0.271 175.800 176.117 -0.078 0.000 1.032 35 I CA -0.792 60.457 61.300 -0.085 0.000 1.073 35 I CB 2.116 40.047 38.000 -0.116 0.000 1.251 35 I HN 0.651 nan 8.210 nan 0.000 0.426 36 K N 2.942 123.303 120.400 -0.064 0.000 2.346 36 K HA 0.828 5.150 4.320 0.002 0.000 0.238 36 K C 0.561 177.124 176.600 -0.062 0.000 1.039 36 K CA -0.436 55.817 56.287 -0.056 0.000 0.861 36 K CB 1.919 34.396 32.500 -0.038 0.000 1.278 36 K HN 0.714 nan 8.250 nan 0.000 0.460 37 G N 0.070 108.840 108.800 -0.051 0.000 2.143 37 G HA2 -0.221 3.740 3.960 0.002 0.000 0.249 37 G HA3 -0.221 3.740 3.960 0.002 0.000 0.249 37 G C -0.240 174.619 174.900 -0.068 0.000 0.981 37 G CA 0.342 45.413 45.100 -0.048 0.000 0.665 37 G HN 0.350 nan 8.290 nan 0.000 0.528 38 L N 1.135 122.299 121.223 -0.099 0.000 2.399 38 L HA 0.624 4.965 4.340 0.002 0.000 0.265 38 L C 1.448 178.307 176.870 -0.020 0.000 1.089 38 L CA -0.307 54.437 54.840 -0.159 0.000 0.802 38 L CB 1.098 42.961 42.059 -0.327 0.000 1.180 38 L HN 0.320 nan 8.230 nan 0.000 0.454 39 T N -1.977 112.627 114.554 0.083 0.000 2.907 39 T HA 0.144 4.495 4.350 0.002 0.000 0.298 39 T C -0.013 174.825 174.700 0.230 0.000 1.017 39 T CA -0.802 61.392 62.100 0.156 0.000 1.118 39 T CB 1.006 69.977 68.868 0.172 0.000 0.948 39 T HN 0.634 nan 8.240 nan 0.000 0.531 40 E N 1.311 121.581 120.200 0.116 0.000 2.568 40 E HA 0.340 4.691 4.350 0.002 0.000 0.262 40 E C 0.834 177.479 176.600 0.075 0.000 0.961 40 E CA 1.019 57.471 56.400 0.086 0.000 0.945 40 E CB -0.571 29.155 29.700 0.043 0.000 0.924 40 E HN 1.163 nan 8.360 nan 0.000 0.467 41 G N 2.524 111.357 108.800 0.056 0.000 2.396 41 G HA2 -0.157 3.804 3.960 0.002 0.000 0.254 41 G HA3 -0.157 3.804 3.960 0.002 0.000 0.254 41 G C -0.917 173.940 174.900 -0.072 0.000 1.248 41 G CA -0.507 44.580 45.100 -0.022 0.000 1.033 41 G HN 0.564 nan 8.290 nan 0.000 0.502 42 L N 1.425 122.547 121.223 -0.168 0.000 2.349 42 L HA 0.543 4.884 4.340 0.002 0.000 0.275 42 L C 0.093 176.741 176.870 -0.371 0.000 1.115 42 L CA -0.620 54.131 54.840 -0.149 0.000 0.820 42 L CB 1.012 43.026 42.059 -0.074 0.000 1.135 42 L HN 0.543 nan 8.230 nan 0.000 0.445 43 H N 1.828 120.927 119.070 0.048 0.000 2.782 43 H HA 0.215 4.772 4.556 0.001 0.000 0.347 43 H C 0.043 175.468 175.328 0.162 0.000 1.038 43 H CA -0.667 55.442 56.048 0.103 0.000 1.255 43 H CB 2.005 31.816 29.762 0.081 0.000 1.623 43 H HN 0.773 nan 8.280 nan 0.000 0.525 44 G N 1.756 110.758 108.800 0.337 0.000 2.414 44 G HA2 0.141 4.102 3.960 0.002 0.000 0.236 44 G HA3 0.141 4.102 3.960 0.002 0.000 0.236 44 G C -0.927 174.294 174.900 0.533 0.000 1.293 44 G CA 0.156 45.484 45.100 0.380 0.000 0.869 44 G HN 0.370 nan 8.290 nan 0.000 0.556 45 F N 3.211 123.186 119.950 0.041 0.000 2.659 45 F HA 0.426 4.955 4.527 0.003 0.000 0.342 45 F C -0.358 175.279 175.800 -0.272 0.000 1.168 45 F CA -1.014 56.990 58.000 0.008 0.000 1.003 45 F CB 1.095 40.080 39.000 -0.024 0.000 1.267 45 F HN 0.491 nan 8.300 nan 0.000 0.463 46 H N 4.119 123.162 119.070 -0.044 0.000 2.930 46 H HA 0.479 5.036 4.556 0.002 0.000 0.371 46 H C -1.127 174.137 175.328 -0.107 0.000 1.169 46 H CA -0.854 55.111 56.048 -0.138 0.000 1.157 46 H CB 2.595 32.184 29.762 -0.288 0.000 1.789 46 H HN 0.192 nan 8.280 nan 0.000 0.547 47 V N 3.892 123.798 119.914 -0.013 0.000 2.461 47 V HA 0.112 4.233 4.120 0.002 0.000 0.275 47 V C 0.523 176.637 176.094 0.034 0.000 1.047 47 V CA -0.275 62.035 62.300 0.016 0.000 0.955 47 V CB 0.515 32.329 31.823 -0.015 0.000 0.988 47 V HN 0.646 nan 8.190 nan 0.000 0.471 48 H N 2.609 121.653 119.070 -0.043 0.000 2.544 48 H HA 0.258 4.815 4.556 0.002 0.000 0.342 48 H C 0.798 176.041 175.328 -0.140 0.000 1.185 48 H CA -0.498 55.535 56.048 -0.026 0.000 1.264 48 H CB 2.317 32.081 29.762 0.004 0.000 1.607 48 H HN 0.747 nan 8.280 nan 0.000 0.550 49 E N 1.676 121.788 120.200 -0.147 0.000 2.051 49 E HA -0.104 4.247 4.350 0.002 0.000 0.192 49 E C -0.445 175.812 176.600 -0.572 0.000 0.991 49 E CA 1.086 57.197 56.400 -0.481 0.000 0.799 49 E CB 0.259 29.422 29.700 -0.896 0.000 0.748 49 E HN 0.235 nan 8.360 nan 0.000 0.449 50 F N -0.705 119.257 119.950 0.021 0.000 2.443 50 F HA 0.420 4.948 4.527 0.002 0.000 0.335 50 F C 0.968 176.746 175.800 -0.037 0.000 1.104 50 F CA -0.835 57.154 58.000 -0.018 0.000 1.013 50 F CB 1.686 40.690 39.000 0.006 0.000 1.136 50 F HN -0.143 nan 8.300 nan 0.000 0.470 51 G N 1.171 110.045 108.800 0.124 0.000 3.581 51 G HA2 0.099 4.061 3.960 0.002 0.000 0.255 51 G HA3 0.099 4.061 3.960 0.002 0.000 0.255 51 G C -0.784 174.145 174.900 0.047 0.000 1.121 51 G CA -0.110 45.013 45.100 0.038 0.000 1.739 51 G HN 0.505 nan 8.290 nan 0.000 0.646 52 D N 0.195 120.644 120.400 0.081 0.000 2.440 52 D HA 0.164 4.805 4.640 0.002 0.000 0.239 52 D C 0.062 176.378 176.300 0.026 0.000 1.084 52 D CA -0.711 53.315 54.000 0.043 0.000 0.843 52 D CB 1.317 42.140 40.800 0.039 0.000 1.097 52 D HN 0.076 nan 8.370 nan 0.000 0.531 53 N N 1.736 120.438 118.700 0.003 0.000 2.235 53 N HA -0.016 4.726 4.740 0.002 0.000 0.231 53 N C 1.300 176.804 175.510 -0.010 0.000 1.177 53 N CA 0.312 53.358 53.050 -0.007 0.000 0.874 53 N CB 0.445 38.924 38.487 -0.013 0.000 1.097 53 N HN 0.383 nan 8.380 nan 0.000 0.518 54 T N -3.043 111.505 114.554 -0.011 0.000 2.803 54 T HA -0.116 4.235 4.350 0.002 0.000 0.269 54 T C 1.165 175.858 174.700 -0.013 0.000 1.052 54 T CA 1.228 63.319 62.100 -0.014 0.000 1.136 54 T CB -0.176 68.680 68.868 -0.020 0.000 0.864 54 T HN 0.151 nan 8.240 nan 0.000 0.467 55 A N 0.598 123.412 122.820 -0.010 0.000 2.855 55 A HA 0.735 5.057 4.320 0.002 0.000 0.301 55 A C 1.167 178.744 177.584 -0.010 0.000 1.076 55 A CA 0.062 52.094 52.037 -0.009 0.000 1.004 55 A CB -0.701 18.296 19.000 -0.005 0.000 1.152 55 A HN 1.225 nan 8.150 nan 0.000 0.531 56 G N -0.840 107.951 108.800 -0.015 0.000 2.562 56 G HA2 -0.307 3.655 3.960 0.002 0.000 0.250 56 G HA3 -0.307 3.655 3.960 0.002 0.000 0.250 56 G C 0.984 175.866 174.900 -0.031 0.000 1.269 56 G CA -0.064 45.022 45.100 -0.023 0.000 0.919 56 G HN 0.820 nan 8.290 nan 0.000 0.574 57 C N 0.262 119.532 119.300 -0.050 0.000 2.448 57 C HA 0.126 4.587 4.460 0.002 0.000 0.280 57 C C 3.138 178.084 174.990 -0.074 0.000 1.398 57 C CA 1.821 60.787 59.018 -0.087 0.000 1.774 57 C CB -1.576 26.085 27.740 -0.132 0.000 1.888 57 C HN 0.857 nan 8.230 nan 0.000 0.519 58 T N 1.807 116.341 114.554 -0.032 0.000 2.759 58 T HA -0.162 4.190 4.350 0.002 0.000 0.269 58 T C 1.874 176.596 174.700 0.036 0.000 1.042 58 T CA 2.041 64.143 62.100 0.004 0.000 1.140 58 T CB -0.382 68.495 68.868 0.014 0.000 0.864 58 T HN 0.780 nan 8.240 nan 0.000 0.455 59 S N 1.431 117.148 115.700 0.029 0.000 2.561 59 S HA 0.270 4.741 4.470 0.002 0.000 0.225 59 S C 2.189 176.867 174.600 0.130 0.000 0.977 59 S CA 0.430 58.664 58.200 0.057 0.000 0.926 59 S CB -0.357 62.855 63.200 0.019 0.000 0.769 59 S HN 0.506 nan 8.310 nan 0.000 0.533 60 A N 1.596 124.480 122.820 0.105 0.000 2.121 60 A HA 0.456 4.778 4.320 0.002 0.000 0.218 60 A C 1.663 179.427 177.584 0.300 0.000 1.154 60 A CA 0.817 52.949 52.037 0.158 0.000 0.679 60 A CB -1.358 17.639 19.000 -0.005 0.000 0.795 60 A HN 1.376 nan 8.150 nan 0.000 0.458 61 G N -0.875 108.113 108.800 0.314 0.000 2.598 61 G HA2 -0.180 3.781 3.960 0.002 0.000 0.244 61 G HA3 -0.180 3.781 3.960 0.002 0.000 0.244 61 G C -2.527 172.580 174.900 0.344 0.000 1.302 61 G CA -0.132 45.185 45.100 0.361 0.000 0.903 61 G HN 0.537 nan 8.290 nan 0.000 0.575 62 P HA 0.288 nan 4.420 nan 0.000 0.279 62 P C -0.098 177.221 177.300 0.031 0.000 1.276 62 P CA -0.482 62.701 63.100 0.139 0.000 0.801 62 P CB 0.241 31.957 31.700 0.027 0.000 1.127 63 H N -0.660 118.207 119.070 -0.338 0.000 3.001 63 H HA -0.036 4.521 4.556 0.002 0.000 0.334 63 H C -0.004 175.217 175.328 -0.178 0.000 1.034 63 H CA -0.394 55.394 56.048 -0.433 0.000 1.420 63 H CB -0.020 29.534 29.762 -0.346 0.000 1.405 63 H HN 0.302 nan 8.280 nan 0.000 0.593 64 F N 3.809 123.644 119.950 -0.191 0.000 2.541 64 F HA 0.038 4.566 4.527 0.002 0.000 0.378 64 F C 0.025 175.738 175.800 -0.145 0.000 1.068 64 F CA -0.449 57.442 58.000 -0.182 0.000 1.199 64 F CB -0.034 38.860 39.000 -0.177 0.000 1.091 64 F HN 0.486 nan 8.300 nan 0.000 0.555 65 N N 6.379 124.755 118.700 -0.540 0.000 2.976 65 N HA 0.313 5.054 4.740 0.002 0.000 0.220 65 N C -2.835 172.390 175.510 -0.475 0.000 1.428 65 N CA -1.023 51.712 53.050 -0.524 0.000 0.748 65 N CB 0.532 38.873 38.487 -0.244 0.000 1.484 65 N HN 0.263 nan 8.380 nan 0.000 0.578 81 V N 2.747 122.555 119.914 -0.178 0.000 2.255 81 V HA -0.160 3.962 4.120 0.002 0.000 0.247 81 V C 1.981 178.035 176.094 -0.068 0.000 1.051 81 V CA 2.568 64.738 62.300 -0.216 0.000 1.018 81 V CB -0.348 31.116 31.823 -0.598 0.000 0.641 81 V HN 0.907 nan 8.190 nan 0.000 0.445 82 G N -0.600 108.180 108.800 -0.033 0.000 2.848 82 G HA2 -0.110 3.852 3.960 0.002 0.000 0.208 82 G HA3 -0.110 3.852 3.960 0.002 0.000 0.208 82 G C 0.360 175.275 174.900 0.025 0.000 1.152 82 G CA 0.192 45.337 45.100 0.076 0.000 0.789 82 G HN 0.509 nan 8.290 nan 0.000 0.531 83 D N 0.630 121.054 120.400 0.039 0.000 2.352 83 D HA 0.173 4.814 4.640 0.002 0.000 0.245 83 D C 1.062 177.311 176.300 -0.086 0.000 1.224 83 D CA -0.298 53.689 54.000 -0.021 0.000 0.879 83 D CB 0.525 41.391 40.800 0.109 0.000 1.057 83 D HN 0.051 nan 8.370 nan 0.000 0.491 84 L N 3.502 124.615 121.223 -0.184 0.000 2.741 84 L HA 0.347 4.688 4.340 0.002 0.000 0.237 84 L C 1.496 178.393 176.870 0.046 0.000 1.178 84 L CA -0.145 54.688 54.840 -0.012 0.000 0.973 84 L CB -0.588 41.490 42.059 0.033 0.000 1.255 84 L HN 0.681 nan 8.230 nan 0.000 0.498 85 G N 1.019 109.783 108.800 -0.060 0.000 2.525 85 G HA2 -0.250 3.711 3.960 0.002 0.000 0.248 85 G HA3 -0.250 3.711 3.960 0.002 0.000 0.248 85 G C -0.330 174.586 174.900 0.027 0.000 1.238 85 G CA -0.525 44.573 45.100 -0.003 0.000 0.926 85 G HN 0.303 nan 8.290 nan 0.000 0.574 86 N N 0.089 118.822 118.700 0.055 0.000 2.370 86 N HA 0.613 5.355 4.740 0.002 0.000 0.303 86 N C 0.306 175.820 175.510 0.006 0.000 1.103 86 N CA 0.225 53.314 53.050 0.066 0.000 0.848 86 N CB 2.043 40.559 38.487 0.048 0.000 1.235 86 N HN 1.254 nan 8.380 nan 0.000 0.496 87 V N -1.230 118.654 119.914 -0.050 0.000 2.834 87 V HA 0.696 4.817 4.120 0.002 0.000 0.313 87 V C 0.118 176.196 176.094 -0.028 0.000 1.060 87 V CA -0.376 61.835 62.300 -0.149 0.000 0.989 87 V CB 1.517 33.090 31.823 -0.415 0.000 1.041 87 V HN 0.554 nan 8.190 nan 0.000 0.459 88 T N 3.010 117.544 114.554 -0.034 0.000 2.791 88 T HA 0.742 5.093 4.350 0.002 0.000 0.288 88 T C 0.001 174.713 174.700 0.020 0.000 0.999 88 T CA 0.128 62.235 62.100 0.012 0.000 0.952 88 T CB 1.074 69.941 68.868 -0.003 0.000 0.938 88 T HN 1.304 nan 8.240 nan 0.000 0.444 89 A N 3.598 126.466 122.820 0.080 0.000 2.309 89 A HA 0.615 4.936 4.320 0.002 0.000 0.298 89 A C 0.427 178.035 177.584 0.039 0.000 1.165 89 A CA -0.862 51.207 52.037 0.053 0.000 0.821 89 A CB 0.239 19.290 19.000 0.085 0.000 1.102 89 A HN 0.862 nan 8.150 nan 0.000 0.500 90 D N 1.299 121.708 120.400 0.015 0.000 2.398 90 D HA 0.025 4.667 4.640 0.002 0.000 0.264 90 D C 1.038 177.347 176.300 0.016 0.000 1.263 90 D CA -0.280 53.727 54.000 0.011 0.000 1.037 90 D CB 0.342 41.144 40.800 0.002 0.000 1.101 90 D HN 0.513 nan 8.370 nan 0.000 0.551 91 K N -0.963 119.444 120.400 0.011 0.000 2.360 91 K HA -0.152 4.170 4.320 0.002 0.000 0.201 91 K C 0.196 176.802 176.600 0.010 0.000 1.046 91 K CA 1.209 57.502 56.287 0.011 0.000 0.940 91 K CB -0.050 32.454 32.500 0.007 0.000 0.748 91 K HN 0.311 nan 8.250 nan 0.000 0.465 92 D N -0.551 119.853 120.400 0.006 0.000 2.349 92 D HA 0.081 4.722 4.640 0.002 0.000 0.214 92 D C 0.675 176.974 176.300 -0.000 0.000 1.063 92 D CA 0.785 54.786 54.000 0.002 0.000 0.847 92 D CB 0.866 41.665 40.800 -0.002 0.000 0.933 92 D HN 0.483 nan 8.370 nan 0.000 0.513 93 G N 0.828 109.631 108.800 0.004 0.000 2.136 93 G HA2 -0.263 3.698 3.960 0.002 0.000 0.242 93 G HA3 -0.263 3.698 3.960 0.002 0.000 0.242 93 G C 0.270 175.156 174.900 -0.024 0.000 0.989 93 G CA 0.073 45.172 45.100 -0.003 0.000 0.682 93 G HN 0.258 nan 8.290 nan 0.000 0.522 94 V N 0.701 120.603 119.914 -0.020 0.000 2.370 94 V HA 0.762 4.884 4.120 0.002 0.000 0.279 94 V C 0.594 176.666 176.094 -0.036 0.000 1.029 94 V CA -0.174 62.107 62.300 -0.033 0.000 0.870 94 V CB 1.588 33.396 31.823 -0.024 0.000 0.984 94 V HN 1.132 nan 8.190 nan 0.000 0.451 95 A N 3.521 126.303 122.820 -0.062 0.000 2.256 95 A HA 0.557 4.878 4.320 0.002 0.000 0.317 95 A C -0.292 177.238 177.584 -0.089 0.000 1.318 95 A CA -0.496 51.494 52.037 -0.077 0.000 0.894 95 A CB 0.306 19.237 19.000 -0.116 0.000 1.165 95 A HN 0.928 nan 8.150 nan 0.000 0.525 96 D N 2.591 122.954 120.400 -0.061 0.000 2.295 96 D HA 0.406 5.047 4.640 0.002 0.000 0.248 96 D C -0.493 175.773 176.300 -0.056 0.000 1.154 96 D CA -0.005 53.968 54.000 -0.044 0.000 0.857 96 D CB 0.955 41.746 40.800 -0.015 0.000 1.117 96 D HN 0.212 nan 8.370 nan 0.000 0.468 97 V N 3.329 123.208 119.914 -0.059 0.000 2.435 97 V HA 0.560 4.681 4.120 0.002 0.000 0.290 97 V C -0.018 176.108 176.094 0.053 0.000 1.030 97 V CA -0.620 61.641 62.300 -0.065 0.000 0.881 97 V CB 1.477 33.208 31.823 -0.155 0.000 0.983 97 V HN 0.636 nan 8.190 nan 0.000 0.445 98 S N 5.356 121.092 115.700 0.060 0.000 2.397 98 S HA 0.568 5.039 4.470 0.002 0.000 0.190 98 S C -0.869 173.779 174.600 0.080 0.000 1.100 98 S CA -0.517 57.748 58.200 0.108 0.000 1.150 98 S CB 0.092 63.330 63.200 0.064 0.000 1.302 98 S HN 0.735 nan 8.310 nan 0.000 0.417 99 I N 0.029 120.668 120.570 0.114 0.000 3.145 99 I HA 0.794 4.965 4.170 0.002 0.000 0.313 99 I C -0.942 175.244 176.117 0.115 0.000 1.122 99 I CA -0.889 60.470 61.300 0.098 0.000 0.987 99 I CB 2.153 40.218 38.000 0.108 0.000 1.236 99 I HN 0.406 nan 8.210 nan 0.000 0.453 100 E N 1.979 122.235 120.200 0.094 0.000 2.224 100 E HA 0.308 4.659 4.350 0.002 0.000 0.265 100 E C -1.979 174.678 176.600 0.095 0.000 0.878 100 E CA -0.587 55.870 56.400 0.095 0.000 0.759 100 E CB 1.640 31.377 29.700 0.063 0.000 1.164 100 E HN 0.741 nan 8.360 nan 0.000 0.414 101 D N 2.419 122.887 120.400 0.114 0.000 2.649 101 D HA 0.134 4.775 4.640 0.002 0.000 0.249 101 D C -0.037 176.322 176.300 0.099 0.000 1.112 101 D CA -0.323 53.740 54.000 0.105 0.000 0.850 101 D CB 1.873 42.748 40.800 0.125 0.000 1.399 101 D HN 0.461 nan 8.370 nan 0.000 0.503 102 S N 1.473 117.220 115.700 0.079 0.000 2.539 102 S HA 0.091 4.562 4.470 0.002 0.000 0.221 102 S C 1.332 175.977 174.600 0.075 0.000 0.987 102 S CA -0.116 58.125 58.200 0.067 0.000 0.929 102 S CB 0.454 63.681 63.200 0.046 0.000 0.832 102 S HN 0.281 nan 8.310 nan 0.000 0.492 103 V N 2.381 122.356 119.914 0.101 0.000 2.492 103 V HA 0.264 4.385 4.120 0.002 0.000 0.241 103 V C 1.413 177.648 176.094 0.235 0.000 1.041 103 V CA 0.484 62.876 62.300 0.154 0.000 1.057 103 V CB -0.581 31.318 31.823 0.126 0.000 0.711 103 V HN 0.694 nan 8.190 nan 0.000 0.468 104 I N -0.839 119.838 120.570 0.177 0.000 3.060 104 I HA 0.461 4.632 4.170 0.002 0.000 0.285 104 I C 0.161 176.375 176.117 0.162 0.000 1.190 104 I CA 0.555 61.970 61.300 0.190 0.000 1.363 104 I CB 0.704 38.790 38.000 0.142 0.000 1.396 104 I HN 0.154 nan 8.210 nan 0.000 0.607 105 S N 2.616 118.405 115.700 0.147 0.000 2.638 105 S HA 0.558 5.029 4.470 0.002 0.000 0.274 105 S C -0.128 174.494 174.600 0.037 0.000 1.157 105 S CA -0.914 57.341 58.200 0.093 0.000 0.826 105 S CB 1.627 64.882 63.200 0.090 0.000 1.139 105 S HN 0.694 nan 8.310 nan 0.000 0.474 106 L N 2.382 123.617 121.223 0.020 0.000 2.741 106 L HA 0.376 4.717 4.340 0.002 0.000 0.237 106 L C 0.158 177.024 176.870 -0.006 0.000 1.178 106 L CA -0.098 54.730 54.840 -0.020 0.000 0.973 106 L CB -0.184 41.871 42.059 -0.006 0.000 1.255 106 L HN 0.680 nan 8.230 nan 0.000 0.498 107 S N -2.108 113.602 115.700 0.017 0.000 2.611 107 S HA 0.793 5.264 4.470 0.002 0.000 0.268 107 S C -0.041 174.583 174.600 0.039 0.000 1.156 107 S CA -0.201 58.011 58.200 0.019 0.000 0.817 107 S CB 2.002 65.211 63.200 0.015 0.000 1.122 107 S HN 0.327 nan 8.310 nan 0.000 0.466 108 G N 1.472 110.294 108.800 0.037 0.000 2.598 108 G HA2 -0.204 3.757 3.960 0.002 0.000 0.244 108 G HA3 -0.204 3.757 3.960 0.002 0.000 0.244 108 G C -0.031 174.928 174.900 0.098 0.000 1.302 108 G CA 0.662 45.791 45.100 0.048 0.000 0.903 108 G HN 0.825 nan 8.290 nan 0.000 0.575 109 D N -0.260 120.212 120.400 0.119 0.000 2.218 109 D HA -0.009 4.632 4.640 0.002 0.000 0.204 109 D C 1.749 178.280 176.300 0.385 0.000 0.976 109 D CA 1.513 55.642 54.000 0.214 0.000 0.853 109 D CB -0.199 40.725 40.800 0.206 0.000 0.939 109 D HN 0.615 nan 8.370 nan 0.000 0.481 110 H N -1.064 118.079 119.070 0.121 0.000 2.505 110 H HA 0.193 4.750 4.556 0.002 0.000 0.289 110 H C 0.211 175.684 175.328 0.242 0.000 1.052 110 H CA -0.768 55.403 56.048 0.205 0.000 1.156 110 H CB 0.266 30.083 29.762 0.093 0.000 1.507 110 H HN 0.040 nan 8.280 nan 0.000 0.548 111 C N 2.540 121.981 119.300 0.234 0.000 2.633 111 C HA 0.006 4.467 4.460 0.002 0.000 0.415 111 C C 2.065 176.982 174.990 -0.123 0.000 1.393 111 C CA -0.132 58.916 59.018 0.050 0.000 1.700 111 C CB -1.321 26.423 27.740 0.006 0.000 2.541 111 C HN 0.675 nan 8.230 nan 0.000 0.603 112 I N 4.241 124.691 120.570 -0.199 0.000 3.956 112 I HA 0.361 4.533 4.170 0.002 0.000 0.333 112 I C 0.492 176.393 176.117 -0.361 0.000 1.302 112 I CA -0.139 60.929 61.300 -0.386 0.000 1.122 112 I CB -0.312 37.477 38.000 -0.352 0.000 1.013 112 I HN 0.462 nan 8.210 nan 0.000 0.405 113 I N 3.507 123.918 120.570 -0.265 0.000 2.618 113 I HA 0.172 4.343 4.170 0.002 0.000 0.284 113 I C 1.502 177.510 176.117 -0.181 0.000 1.146 113 I CA 1.336 62.507 61.300 -0.215 0.000 1.425 113 I CB 0.644 38.559 38.000 -0.143 0.000 1.383 113 I HN 0.542 nan 8.210 nan 0.000 0.562 114 G N 5.004 113.711 108.800 -0.154 0.000 2.159 114 G HA2 -0.244 3.717 3.960 0.002 0.000 0.256 114 G HA3 -0.244 3.717 3.960 0.002 0.000 0.256 114 G C 0.432 175.252 174.900 -0.134 0.000 0.977 114 G CA -0.174 44.857 45.100 -0.114 0.000 0.652 114 G HN 0.609 nan 8.290 nan 0.000 0.531 115 R N -0.612 119.762 120.500 -0.211 0.000 2.719 115 R HA 0.699 5.040 4.340 0.002 0.000 0.233 115 R C -0.408 175.803 176.300 -0.148 0.000 1.257 115 R CA -0.287 55.678 56.100 -0.225 0.000 1.109 115 R CB 0.591 30.631 30.300 -0.433 0.000 1.447 115 R HN 0.122 nan 8.270 nan 0.000 0.537 116 T N 1.565 116.058 114.554 -0.102 0.000 2.797 116 T HA 0.319 4.670 4.350 0.002 0.000 0.279 116 T C -0.947 173.733 174.700 -0.034 0.000 0.991 116 T CA -0.600 61.469 62.100 -0.051 0.000 0.979 116 T CB 1.173 70.029 68.868 -0.020 0.000 0.943 116 T HN 0.139 nan 8.240 nan 0.000 0.444 117 L N 4.945 126.143 121.223 -0.042 0.000 2.289 117 L HA 0.730 5.071 4.340 0.002 0.000 0.285 117 L C -0.985 175.860 176.870 -0.041 0.000 1.049 117 L CA -0.219 54.592 54.840 -0.050 0.000 0.804 117 L CB 0.965 43.011 42.059 -0.022 0.000 1.195 117 L HN 0.437 nan 8.230 nan 0.000 0.428 118 V N 5.427 125.327 119.914 -0.024 0.000 2.709 118 V HA 0.502 4.623 4.120 0.002 0.000 0.308 118 V C -0.765 175.378 176.094 0.081 0.000 1.062 118 V CA -0.800 61.461 62.300 -0.065 0.000 0.901 118 V CB 2.105 33.756 31.823 -0.286 0.000 1.003 118 V HN 0.550 nan 8.190 nan 0.000 0.425 119 V N 4.733 124.688 119.914 0.068 0.000 2.435 119 V HA 0.568 4.690 4.120 0.002 0.000 0.290 119 V C -0.364 175.760 176.094 0.050 0.000 1.030 119 V CA -0.210 62.220 62.300 0.217 0.000 0.881 119 V CB 1.293 33.237 31.823 0.202 0.000 0.983 119 V HN 0.904 nan 8.190 nan 0.000 0.445 120 H N 3.702 122.924 119.070 0.254 0.000 2.496 120 H HA 0.285 4.842 4.556 0.001 0.000 0.342 120 H C 0.633 176.131 175.328 0.284 0.000 1.170 120 H CA 0.012 56.198 56.048 0.230 0.000 1.274 120 H CB 2.058 31.971 29.762 0.253 0.000 1.538 120 H HN 0.833 nan 8.280 nan 0.000 0.542 121 E N 1.424 121.829 120.200 0.341 0.000 2.077 121 E HA -0.105 4.247 4.350 0.002 0.000 0.193 121 E C -0.343 176.414 176.600 0.262 0.000 0.989 121 E CA 1.173 57.755 56.400 0.303 0.000 0.800 121 E CB 0.374 30.183 29.700 0.182 0.000 0.746 121 E HN 0.431 nan 8.360 nan 0.000 0.452 122 K N -0.421 120.092 120.400 0.187 0.000 2.306 122 K HA 0.550 4.871 4.320 0.002 0.000 0.236 122 K C -0.732 175.894 176.600 0.043 0.000 1.013 122 K CA -0.596 55.721 56.287 0.050 0.000 0.857 122 K CB 1.702 34.234 32.500 0.053 0.000 1.214 122 K HN 0.053 nan 8.250 nan 0.000 0.449 123 A N 0.878 123.683 122.820 -0.025 0.000 2.466 123 A HA 0.004 4.325 4.320 0.002 0.000 0.238 123 A C -0.141 177.477 177.584 0.057 0.000 1.074 123 A CA 0.174 52.215 52.037 0.007 0.000 0.774 123 A CB 0.097 19.084 19.000 -0.021 0.000 1.015 123 A HN 0.769 nan 8.150 nan 0.000 0.498 142 S N 0.367 116.169 115.700 0.169 0.000 2.560 142 S HA 0.301 4.772 4.470 0.002 0.000 0.276 142 S C 0.135 174.791 174.600 0.094 0.000 1.350 142 S CA 0.286 58.560 58.200 0.123 0.000 1.024 142 S CB 0.446 63.690 63.200 0.072 0.000 0.864 142 S HN 0.588 nan 8.310 nan 0.000 0.536 143 R N 2.014 122.504 120.500 -0.016 0.000 2.205 143 R HA 0.318 4.659 4.340 0.002 0.000 0.342 143 R C 0.717 176.952 176.300 -0.108 0.000 1.058 143 R CA -0.317 55.672 56.100 -0.185 0.000 0.904 143 R CB 0.277 30.430 30.300 -0.245 0.000 1.089 143 R HN 0.652 nan 8.270 nan 0.000 0.471 144 L N 1.464 122.635 121.223 -0.086 0.000 2.072 144 L HA 0.088 4.429 4.340 0.002 0.000 0.205 144 L C 0.916 177.750 176.870 -0.059 0.000 1.079 144 L CA 0.854 55.666 54.840 -0.047 0.000 0.752 144 L CB -0.075 41.964 42.059 -0.034 0.000 0.906 144 L HN 0.623 nan 8.230 nan 0.000 0.436 145 A N -1.373 121.402 122.820 -0.075 0.000 2.612 145 A HA 0.616 4.937 4.320 0.002 0.000 0.293 145 A C -1.211 176.334 177.584 -0.065 0.000 1.075 145 A CA -0.440 51.563 52.037 -0.058 0.000 0.680 145 A CB 1.287 20.265 19.000 -0.037 0.000 1.279 145 A HN 0.257 nan 8.150 nan 0.000 0.411 146 C N -1.079 118.189 119.300 -0.052 0.000 3.306 146 C HA 1.047 5.508 4.460 0.002 0.000 0.335 146 C C 0.034 175.006 174.990 -0.031 0.000 1.382 146 C CA -0.005 58.981 59.018 -0.053 0.000 1.254 146 C CB 1.188 28.869 27.740 -0.099 0.000 1.555 146 C HN 2.554 nan 8.230 nan 0.000 0.463 147 G N -0.099 108.687 108.800 -0.024 0.000 2.646 147 G HA2 0.630 4.591 3.960 0.002 0.000 0.291 147 G HA3 0.630 4.591 3.960 0.002 0.000 0.291 147 G C -1.567 173.320 174.900 -0.021 0.000 1.445 147 G CA -0.451 44.639 45.100 -0.017 0.000 0.814 147 G HN 1.369 nan 8.290 nan 0.000 0.495 148 V N 1.086 120.986 119.914 -0.024 0.000 2.583 148 V HA 0.296 4.418 4.120 0.002 0.000 0.287 148 V C 0.549 176.617 176.094 -0.043 0.000 1.051 148 V CA -0.264 62.013 62.300 -0.038 0.000 1.010 148 V CB 1.250 33.053 31.823 -0.033 0.000 0.988 148 V HN 0.530 nan 8.190 nan 0.000 0.478 149 I N 4.047 124.565 120.570 -0.086 0.000 2.352 149 I HA 0.465 4.637 4.170 0.002 0.000 0.290 149 I C 0.925 176.977 176.117 -0.108 0.000 1.036 149 I CA 0.504 61.734 61.300 -0.116 0.000 1.336 149 I CB 0.804 38.631 38.000 -0.287 0.000 1.407 149 I HN 0.755 nan 8.210 nan 0.000 0.497 150 G N 6.511 115.276 108.800 -0.058 0.000 2.454 150 G HA2 0.665 4.626 3.960 0.002 0.000 0.329 150 G HA3 0.665 4.626 3.960 0.002 0.000 0.329 150 G C -0.435 174.445 174.900 -0.033 0.000 1.177 150 G CA -0.818 44.256 45.100 -0.044 0.000 0.951 150 G HN 0.478 nan 8.290 nan 0.000 0.485 151 I N 1.159 121.712 120.570 -0.028 0.000 2.618 151 I HA 0.310 4.481 4.170 0.002 0.000 0.284 151 I C 0.905 177.025 176.117 0.005 0.000 1.146 151 I CA 0.184 61.477 61.300 -0.012 0.000 1.425 151 I CB 0.975 38.968 38.000 -0.011 0.000 1.383 151 I HN 0.481 nan 8.210 nan 0.000 0.562 152 A N 6.132 128.964 122.820 0.021 0.000 2.354 152 A HA 0.528 4.849 4.320 0.002 0.000 0.321 152 A C -0.367 177.237 177.584 0.034 0.000 1.125 152 A CA -0.582 51.471 52.037 0.027 0.000 0.799 152 A CB 1.455 20.477 19.000 0.036 0.000 1.293 152 A HN 0.725 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481