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 3hoy_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.765 174.700 0.108 0.000 1.109 2 T CA 0.000 62.162 62.100 0.103 0.000 1.349 2 T CB 0.000 68.938 68.868 0.116 0.000 0.612 3 T N 3.754 118.368 114.554 0.100 0.000 2.429 3 T HA -0.174 4.176 4.350 -0.000 0.000 0.508 3 T C -0.241 174.496 174.700 0.062 0.000 0.811 3 T CA 1.144 63.285 62.100 0.069 0.000 2.907 3 T CB -1.616 67.276 68.868 0.041 0.000 1.522 3 T HN 0.526 nan 8.240 nan 0.000 0.389 4 F N 1.539 121.427 119.950 -0.103 0.000 2.377 4 F HA 0.735 5.262 4.527 -0.000 0.000 0.328 4 F C 0.333 176.003 175.800 -0.216 0.000 1.094 4 F CA -1.620 56.242 58.000 -0.230 0.000 1.093 4 F CB 1.004 39.799 39.000 -0.341 0.000 1.214 4 F HN 0.297 nan 8.300 nan 0.000 0.518 5 R N 2.503 122.832 120.500 -0.285 0.000 2.828 5 R HA 0.596 4.936 4.340 -0.000 0.000 0.264 5 R C -1.860 174.217 176.300 -0.371 0.000 1.022 5 R CA -0.700 55.244 56.100 -0.260 0.000 1.021 5 R CB 1.212 31.491 30.300 -0.034 0.000 1.163 5 R HN 0.723 nan 8.270 nan 0.000 0.494 6 F N 0.210 120.102 119.950 -0.097 0.000 2.556 6 F HA 0.387 4.914 4.527 -0.000 0.000 0.327 6 F C 0.289 176.029 175.800 -0.100 0.000 1.059 6 F CA -0.858 57.114 58.000 -0.048 0.000 0.953 6 F CB 1.145 40.093 39.000 -0.085 0.000 1.227 6 F HN 0.508 nan 8.300 nan 0.000 0.478 7 C N 3.272 122.597 119.300 0.041 0.000 2.585 7 C HA 0.621 5.081 4.460 -0.000 0.000 0.406 7 C C 0.597 175.361 174.990 -0.376 0.000 1.312 7 C CA -1.021 57.785 59.018 -0.353 0.000 1.924 7 C CB -0.596 27.037 27.740 -0.178 0.000 2.578 7 C HN 0.939 nan 8.230 nan 0.000 0.580 8 R N 4.585 124.704 120.500 -0.634 0.000 2.840 8 R HA 0.323 4.663 4.340 -0.000 0.000 0.282 8 R C 1.185 177.360 176.300 -0.208 0.000 1.133 8 R CA 0.352 56.273 56.100 -0.298 0.000 1.208 8 R CB 0.201 30.381 30.300 -0.201 0.000 1.160 8 R HN 0.864 nan 8.270 nan 0.000 0.576 9 D N -2.208 118.134 120.400 -0.097 0.000 2.657 9 D HA -0.348 4.292 4.640 -0.000 0.000 0.173 9 D C 0.828 177.108 176.300 -0.034 0.000 1.460 9 D CA 1.919 55.892 54.000 -0.045 0.000 1.277 9 D CB -1.357 39.437 40.800 -0.010 0.000 1.156 9 D HN 0.556 nan 8.370 nan 0.000 0.430 10 C N 0.734 120.006 119.300 -0.048 0.000 3.559 10 C HA 0.252 4.712 4.460 -0.000 0.000 0.314 10 C C 0.892 175.886 174.990 0.007 0.000 1.419 10 C CA 0.562 59.574 59.018 -0.010 0.000 1.775 10 C CB -1.224 26.521 27.740 0.010 0.000 2.430 10 C HN 0.436 nan 8.230 nan 0.000 0.686 11 N N 2.844 121.537 118.700 -0.012 0.000 2.700 11 N HA -0.200 4.540 4.740 -0.000 0.000 0.265 11 N C -0.553 175.042 175.510 0.143 0.000 0.975 11 N CA 1.019 54.083 53.050 0.023 0.000 0.800 11 N CB -1.599 36.850 38.487 -0.064 0.000 0.908 11 N HN 0.810 nan 8.380 nan 0.000 0.551 12 N N -0.648 118.188 118.700 0.227 0.000 2.815 12 N HA 0.421 5.161 4.740 -0.000 0.000 0.315 12 N C 0.131 175.859 175.510 0.364 0.000 1.320 12 N CA -0.835 52.396 53.050 0.301 0.000 0.846 12 N CB 0.949 39.551 38.487 0.191 0.000 1.344 12 N HN 0.181 nan 8.380 nan 0.000 0.593 13 M N 1.223 120.978 119.600 0.259 0.000 2.202 13 M HA 0.306 4.786 4.480 -0.000 0.000 0.316 13 M C -1.400 174.982 176.300 0.137 0.000 1.138 13 M CA 0.052 55.378 55.300 0.043 0.000 1.151 13 M CB 0.490 33.065 32.600 -0.042 0.000 1.422 13 M HN 0.344 nan 8.290 nan 0.000 0.471 14 L N 3.882 125.106 121.223 0.002 0.000 2.319 14 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 14 L C -1.470 175.472 176.870 0.119 0.000 1.005 14 L CA -0.827 54.108 54.840 0.157 0.000 0.828 14 L CB 0.955 43.066 42.059 0.088 0.000 1.227 14 L HN 0.594 nan 8.230 nan 0.000 0.415 15 Y N 3.963 124.311 120.300 0.080 0.000 2.299 15 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 15 Y C -1.922 174.169 175.900 0.318 0.000 1.164 15 Y CA -2.901 55.271 58.100 0.120 0.000 1.234 15 Y CB 0.158 38.660 38.460 0.071 0.000 1.219 15 Y HN 0.357 nan 8.280 nan 0.000 0.497 16 P HA 0.361 nan 4.420 nan 0.000 0.277 16 P C -0.787 176.596 177.300 0.138 0.000 1.240 16 P CA -0.372 62.947 63.100 0.365 0.000 0.798 16 P CB 1.549 33.454 31.700 0.342 0.000 0.979 17 R N 0.227 120.720 120.500 -0.013 0.000 2.710 17 R HA 0.364 4.704 4.340 -0.000 0.000 0.270 17 R C -0.754 175.501 176.300 -0.075 0.000 1.021 17 R CA -0.778 55.312 56.100 -0.016 0.000 0.889 17 R CB 2.128 32.434 30.300 0.010 0.000 1.243 17 R HN 0.535 nan 8.270 nan 0.000 0.464 18 E N 1.452 121.624 120.200 -0.047 0.000 2.158 18 E HA 0.083 4.433 4.350 -0.000 0.000 0.271 18 E C -1.141 175.433 176.600 -0.044 0.000 0.911 18 E CA -0.509 55.857 56.400 -0.055 0.000 0.767 18 E CB 1.372 31.050 29.700 -0.038 0.000 1.120 18 E HN 0.369 nan 8.360 nan 0.000 0.405 19 D N 5.012 125.381 120.400 -0.052 0.000 2.517 19 D HA 0.059 4.699 4.640 -0.000 0.000 0.220 19 D C 0.696 176.977 176.300 -0.032 0.000 1.158 19 D CA 0.068 54.044 54.000 -0.040 0.000 0.992 19 D CB 0.425 41.198 40.800 -0.045 0.000 1.058 19 D HN 0.447 nan 8.370 nan 0.000 0.516 20 K N 1.438 121.822 120.400 -0.026 0.000 2.034 20 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 20 K C 1.618 178.208 176.600 -0.018 0.000 1.051 20 K CA 1.072 57.347 56.287 -0.020 0.000 0.931 20 K CB 0.136 32.627 32.500 -0.015 0.000 0.715 20 K HN 0.445 nan 8.250 nan 0.000 0.446 21 E N 0.494 120.684 120.200 -0.017 0.000 2.130 21 E HA -0.168 4.181 4.350 -0.000 0.000 0.196 21 E C 1.072 177.663 176.600 -0.016 0.000 0.998 21 E CA 1.056 57.446 56.400 -0.015 0.000 0.806 21 E CB 0.136 29.827 29.700 -0.015 0.000 0.738 21 E HN 0.337 nan 8.360 nan 0.000 0.459 22 N N 0.253 118.941 118.700 -0.020 0.000 2.184 22 N HA 0.013 4.753 4.740 -0.000 0.000 0.206 22 N C -0.720 174.777 175.510 -0.021 0.000 1.151 22 N CA 0.044 53.083 53.050 -0.019 0.000 0.878 22 N CB 0.701 39.175 38.487 -0.021 0.000 1.014 22 N HN 0.006 nan 8.380 nan 0.000 0.512 23 N N 1.515 120.201 118.700 -0.024 0.000 2.663 23 N HA -0.176 4.564 4.740 -0.000 0.000 0.263 23 N C -0.926 174.564 175.510 -0.033 0.000 1.109 23 N CA 0.652 53.687 53.050 -0.026 0.000 0.701 23 N CB -0.903 37.573 38.487 -0.019 0.000 0.879 23 N HN 0.563 nan 8.380 nan 0.000 0.550 24 R N -1.631 118.842 120.500 -0.045 0.000 2.710 24 R HA 0.666 5.006 4.340 -0.000 0.000 0.270 24 R C -1.442 174.802 176.300 -0.093 0.000 1.021 24 R CA -1.211 54.854 56.100 -0.059 0.000 0.889 24 R CB 1.086 31.355 30.300 -0.051 0.000 1.243 24 R HN 0.032 nan 8.270 nan 0.000 0.464 25 L N 2.221 123.366 121.223 -0.131 0.000 2.260 25 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 25 L C -1.291 175.398 176.870 -0.303 0.000 1.057 25 L CA -0.311 54.387 54.840 -0.237 0.000 0.811 25 L CB 0.921 42.800 42.059 -0.300 0.000 1.184 25 L HN 0.568 nan 8.230 nan 0.000 0.429 26 L N 5.960 127.016 121.223 -0.278 0.000 2.313 26 L HA 0.464 4.804 4.340 -0.000 0.000 0.283 26 L C -0.678 176.058 176.870 -0.223 0.000 1.013 26 L CA -0.384 54.332 54.840 -0.206 0.000 0.816 26 L CB 1.331 43.332 42.059 -0.095 0.000 1.236 26 L HN 0.494 nan 8.230 nan 0.000 0.419 27 F N 2.054 122.038 119.950 0.056 0.000 2.397 27 F HA 0.387 4.913 4.527 -0.000 0.000 0.331 27 F C 0.579 176.447 175.800 0.113 0.000 1.090 27 F CA -0.319 57.737 58.000 0.093 0.000 1.065 27 F CB 1.639 40.703 39.000 0.107 0.000 1.184 27 F HN 0.534 nan 8.300 nan 0.000 0.499 28 E N 0.806 121.231 120.200 0.375 0.000 2.459 28 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 28 E C -1.826 174.948 176.600 0.290 0.000 0.987 28 E CA -1.115 55.452 56.400 0.278 0.000 0.828 28 E CB 1.809 31.599 29.700 0.150 0.000 1.428 28 E HN 0.580 nan 8.360 nan 0.000 0.457 29 C N 0.343 119.779 119.300 0.226 0.000 2.493 29 C HA 0.621 5.081 4.460 -0.000 0.000 0.326 29 C C -0.033 174.959 174.990 0.004 0.000 1.200 29 C CA -0.546 58.566 59.018 0.157 0.000 1.739 29 C CB 0.622 28.476 27.740 0.190 0.000 2.300 29 C HN 0.804 nan 8.230 nan 0.000 0.500 30 R N 3.293 123.719 120.500 -0.123 0.000 2.791 30 R HA 0.223 4.563 4.340 -0.000 0.000 0.357 30 R C 0.303 176.548 176.300 -0.092 0.000 1.173 30 R CA 0.002 55.984 56.100 -0.197 0.000 1.060 30 R CB 0.235 30.246 30.300 -0.483 0.000 1.406 30 R HN 0.895 nan 8.270 nan 0.000 0.580 31 T N -1.857 112.687 114.554 -0.018 0.000 3.098 31 T HA 0.055 4.405 4.350 -0.000 0.000 0.256 31 T C 0.964 175.677 174.700 0.022 0.000 0.921 31 T CA -0.010 62.094 62.100 0.006 0.000 0.916 31 T CB 0.175 69.061 68.868 0.030 0.000 1.246 31 T HN 0.471 nan 8.240 nan 0.000 0.511 32 C N 0.265 119.591 119.300 0.044 0.000 3.188 32 C HA 0.866 5.326 4.460 -0.000 0.000 0.379 32 C C 0.927 175.959 174.990 0.071 0.000 2.263 32 C CA -0.593 58.461 59.018 0.061 0.000 1.616 32 C CB 0.965 28.755 27.740 0.084 0.000 2.632 32 C HN 0.127 nan 8.230 nan 0.000 0.488 33 S N -0.716 115.039 115.700 0.092 0.000 2.664 33 S HA 0.239 4.709 4.470 -0.000 0.000 0.245 33 S C -0.333 174.333 174.600 0.111 0.000 1.019 33 S CA -0.200 58.046 58.200 0.077 0.000 0.996 33 S CB -0.710 62.516 63.200 0.043 0.000 0.878 33 S HN 0.654 nan 8.310 nan 0.000 0.493 34 Y N 2.012 122.333 120.300 0.036 0.000 2.511 34 Y HA 0.338 4.888 4.550 -0.000 0.000 0.347 34 Y C 0.019 175.954 175.900 0.059 0.000 1.257 34 Y CA 0.610 58.740 58.100 0.050 0.000 1.469 34 Y CB 0.421 38.919 38.460 0.064 0.000 1.353 34 Y HN 0.022 nan 8.280 nan 0.000 0.617 35 V N 2.647 122.144 119.914 -0.694 0.000 3.264 35 V HA 0.415 4.535 4.120 -0.000 0.000 0.294 35 V C -1.550 174.218 176.094 -0.543 0.000 1.429 35 V CA -0.914 61.171 62.300 -0.358 0.000 1.053 35 V CB 2.242 33.950 31.823 -0.191 0.000 1.128 35 V HN 0.803 nan 8.190 nan 0.000 0.452 36 E N 0.353 120.461 120.200 -0.154 0.000 2.649 36 E HA 0.310 4.660 4.350 -0.000 0.000 0.308 36 E C -1.090 175.527 176.600 0.028 0.000 1.017 36 E CA -0.934 55.425 56.400 -0.067 0.000 0.848 36 E CB 1.364 31.094 29.700 0.050 0.000 1.240 36 E HN 0.804 nan 8.360 nan 0.000 0.421 37 E N 2.252 122.452 120.200 0.000 0.000 2.502 37 E HA 0.261 4.611 4.350 -0.000 0.000 0.261 37 E C -0.036 176.589 176.600 0.042 0.000 0.974 37 E CA -0.008 56.388 56.400 -0.007 0.000 0.936 37 E CB 0.486 30.182 29.700 -0.006 0.000 0.926 37 E HN 0.587 nan 8.360 nan 0.000 0.459 38 A N 3.619 126.422 122.820 -0.029 0.000 2.511 38 A HA 0.265 4.585 4.320 -0.000 0.000 0.242 38 A C 1.260 178.910 177.584 0.111 0.000 1.069 38 A CA 0.235 52.295 52.037 0.039 0.000 0.763 38 A CB 0.609 19.475 19.000 -0.223 0.000 1.001 38 A HN 0.836 nan 8.150 nan 0.000 0.498 39 G N 1.103 110.023 108.800 0.200 0.000 2.505 39 G HA2 0.121 4.081 3.960 -0.000 0.000 0.214 39 G HA3 0.121 4.081 3.960 -0.000 0.000 0.214 39 G C 1.005 175.971 174.900 0.110 0.000 1.237 39 G CA 1.256 46.438 45.100 0.138 0.000 0.802 39 G HN 0.970 nan 8.290 nan 0.000 0.549 40 S N 0.142 115.927 115.700 0.141 0.000 2.638 40 S HA 0.524 4.994 4.470 -0.000 0.000 0.298 40 S C -1.343 173.319 174.600 0.103 0.000 1.111 40 S CA -1.254 57.009 58.200 0.105 0.000 1.027 40 S CB 2.012 65.273 63.200 0.103 0.000 1.064 40 S HN 0.082 nan 8.310 nan 0.000 0.525 41 P HA 0.079 nan 4.420 nan 0.000 0.233 41 P C 0.279 177.621 177.300 0.071 0.000 1.167 41 P CA 0.127 63.254 63.100 0.045 0.000 0.770 41 P CB -0.126 31.588 31.700 0.025 0.000 0.837 42 L N 1.154 122.434 121.223 0.095 0.000 2.454 42 L HA 0.061 4.401 4.340 -0.000 0.000 0.284 42 L C 1.237 178.213 176.870 0.177 0.000 1.139 42 L CA 0.209 55.111 54.840 0.104 0.000 0.911 42 L CB 0.062 42.170 42.059 0.083 0.000 1.262 42 L HN -0.316 nan 8.230 nan 0.000 0.453 43 V N 5.452 125.484 119.914 0.196 0.000 2.548 43 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 43 V C 0.080 176.346 176.094 0.287 0.000 1.055 43 V CA 1.214 63.692 62.300 0.296 0.000 1.065 43 V CB -1.024 30.956 31.823 0.261 0.000 0.681 43 V HN 0.834 nan 8.190 nan 0.000 0.462 44 Y N 0.678 121.018 120.300 0.068 0.000 2.521 44 Y HA 0.567 5.117 4.550 -0.000 0.000 0.326 44 Y C -0.871 175.057 175.900 0.046 0.000 1.176 44 Y CA -2.113 56.008 58.100 0.036 0.000 1.079 44 Y CB 0.821 39.291 38.460 0.016 0.000 1.341 44 Y HN 0.224 nan 8.280 nan 0.000 0.456 45 R N 3.771 124.245 120.500 -0.044 0.000 2.750 45 R HA 0.512 4.852 4.340 -0.000 0.000 0.281 45 R C -1.056 175.193 176.300 -0.085 0.000 0.972 45 R CA -0.553 55.408 56.100 -0.232 0.000 0.912 45 R CB 1.745 32.019 30.300 -0.043 0.000 1.187 45 R HN 0.981 nan 8.270 nan 0.000 0.464 46 H N 1.404 120.344 119.070 -0.216 0.000 2.379 46 H HA 0.152 4.708 4.556 -0.000 0.000 0.308 46 H C -0.665 174.677 175.328 0.023 0.000 1.047 46 H CA 1.266 57.314 56.048 -0.000 0.000 1.371 46 H CB 0.358 30.093 29.762 -0.045 0.000 1.449 46 H HN 0.837 nan 8.280 nan 0.000 0.564 47 E N -0.075 120.171 120.200 0.076 0.000 4.395 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 47 E C -0.291 176.322 176.600 0.020 0.000 1.926 47 E CA 0.316 56.735 56.400 0.032 0.000 1.001 47 E CB -0.828 28.871 29.700 -0.002 0.000 1.026 47 E HN 0.591 nan 8.360 nan 0.000 0.337 48 L N 4.239 125.522 121.223 0.099 0.000 2.130 48 L HA 0.137 4.477 4.340 -0.000 0.000 0.200 48 L C 1.512 178.409 176.870 0.045 0.000 1.075 48 L CA 0.729 55.626 54.840 0.094 0.000 0.768 48 L CB 0.031 42.168 42.059 0.131 0.000 0.933 48 L HN 0.553 nan 8.230 nan 0.000 0.451 49 I N 0.411 121.006 120.570 0.042 0.000 2.204 49 I HA 0.053 4.222 4.170 -0.000 0.000 0.285 49 I C 0.497 176.631 176.117 0.028 0.000 1.112 49 I CA -0.389 60.930 61.300 0.032 0.000 1.502 49 I CB -0.319 37.700 38.000 0.033 0.000 1.499 49 I HN 0.117 nan 8.210 nan 0.000 0.661 50 T N 2.110 116.675 114.554 0.020 0.000 2.575 50 T HA -0.107 4.243 4.350 -0.000 0.000 0.380 50 T C 1.080 175.798 174.700 0.030 0.000 1.057 50 T CA 0.582 62.692 62.100 0.017 0.000 1.062 50 T CB 0.394 69.264 68.868 0.003 0.000 1.089 50 T HN 0.646 nan 8.240 nan 0.000 0.529 51 N N -1.554 117.166 118.700 0.034 0.000 1.844 51 N HA 0.052 4.792 4.740 -0.000 0.000 0.232 51 N C -0.559 174.984 175.510 0.056 0.000 1.452 51 N CA -0.112 52.971 53.050 0.055 0.000 0.701 51 N CB 0.197 38.725 38.487 0.070 0.000 1.038 51 N HN 0.633 nan 8.380 nan 0.000 0.573 52 I N -0.872 119.720 120.570 0.036 0.000 2.322 52 I HA 0.704 4.874 4.170 -0.000 0.000 0.292 52 I C 0.984 177.106 176.117 0.008 0.000 1.060 52 I CA 0.305 61.624 61.300 0.032 0.000 1.309 52 I CB 0.595 38.612 38.000 0.028 0.000 1.415 52 I HN 0.169 nan 8.210 nan 0.000 0.492 53 G N 3.843 112.644 108.800 0.001 0.000 2.485 53 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.181 53 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.181 53 G C 0.622 175.470 174.900 -0.087 0.000 0.999 53 G CA -0.128 44.948 45.100 -0.039 0.000 0.721 53 G HN 0.639 nan 8.290 nan 0.000 0.486 54 E N 0.042 120.198 120.200 -0.075 0.000 2.301 54 E HA -0.098 4.252 4.350 -0.000 0.000 0.202 54 E C 0.495 176.863 176.600 -0.386 0.000 1.017 54 E CA 1.475 57.737 56.400 -0.230 0.000 0.831 54 E CB -0.077 29.584 29.700 -0.064 0.000 0.742 54 E HN 0.371 nan 8.360 nan 0.000 0.491 55 T N -0.264 114.211 114.554 -0.132 0.000 4.205 55 T HA 0.341 4.691 4.350 -0.000 0.000 0.219 55 T C -0.417 174.264 174.700 -0.031 0.000 0.975 55 T CA -0.061 62.014 62.100 -0.040 0.000 1.484 55 T CB 0.733 69.780 68.868 0.298 0.000 0.805 55 T HN 0.196 nan 8.240 nan 0.000 0.616 56 A N 0.649 123.403 122.820 -0.109 0.000 2.364 56 A HA 0.666 4.986 4.320 -0.000 0.000 0.258 56 A C 1.295 178.828 177.584 -0.085 0.000 1.131 56 A CA 0.354 52.346 52.037 -0.076 0.000 0.800 56 A CB -0.715 18.230 19.000 -0.092 0.000 1.086 56 A HN 1.275 nan 8.150 nan 0.000 0.508 57 G N -1.915 106.851 108.800 -0.056 0.000 2.637 57 G HA2 0.082 4.042 3.960 -0.000 0.000 0.331 57 G HA3 0.082 4.042 3.960 -0.000 0.000 0.331 57 G C 0.025 174.902 174.900 -0.039 0.000 0.110 57 G CA 0.410 45.482 45.100 -0.046 0.000 1.187 57 G HN 1.546 nan 8.290 nan 0.000 0.548 58 V N 4.207 124.134 119.914 0.021 0.000 3.017 58 V HA 0.076 4.196 4.120 -0.000 0.000 0.354 58 V C 0.993 177.129 176.094 0.070 0.000 1.389 58 V CA -0.090 62.255 62.300 0.076 0.000 1.163 58 V CB 0.324 32.239 31.823 0.153 0.000 1.178 58 V HN 0.760 nan 8.190 nan 0.000 0.547 59 V N 0.838 120.775 119.914 0.038 0.000 2.839 59 V HA -0.185 3.935 4.120 -0.000 0.000 0.296 59 V C 1.832 177.955 176.094 0.048 0.000 1.239 59 V CA 0.481 62.801 62.300 0.034 0.000 1.349 59 V CB -0.043 31.790 31.823 0.017 0.000 0.852 59 V HN 0.675 nan 8.190 nan 0.000 0.504 60 Q N 2.329 122.159 119.800 0.049 0.000 2.641 60 Q HA -0.171 4.169 4.340 -0.000 0.000 0.220 60 Q C 1.143 177.173 176.000 0.050 0.000 0.977 60 Q CA 1.498 57.334 55.803 0.055 0.000 0.930 60 Q CB -0.410 28.357 28.738 0.049 0.000 0.976 60 Q HN 0.861 nan 8.270 nan 0.000 0.563 61 D N -0.837 119.588 120.400 0.042 0.000 2.349 61 D HA -0.003 4.636 4.640 -0.000 0.000 0.214 61 D C 1.386 177.711 176.300 0.042 0.000 1.063 61 D CA -0.050 53.971 54.000 0.035 0.000 0.847 61 D CB 0.041 40.854 40.800 0.022 0.000 0.933 61 D HN 0.419 nan 8.370 nan 0.000 0.513 62 I N 0.904 121.509 120.570 0.059 0.000 2.908 62 I HA -0.167 4.003 4.170 -0.000 0.000 0.271 62 I C 1.601 177.765 176.117 0.077 0.000 1.275 62 I CA 1.012 62.359 61.300 0.079 0.000 1.446 62 I CB 0.073 38.154 38.000 0.134 0.000 1.092 62 I HN -0.108 nan 8.210 nan 0.000 0.482 63 G N -0.105 108.734 108.800 0.064 0.000 2.719 63 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.211 63 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.211 63 G C 1.493 176.418 174.900 0.041 0.000 1.140 63 G CA 0.498 45.634 45.100 0.059 0.000 0.790 63 G HN 0.542 nan 8.290 nan 0.000 0.529 64 S N -0.016 115.704 115.700 0.033 0.000 2.607 64 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 64 S C 0.587 175.194 174.600 0.013 0.000 0.969 64 S CA 0.138 58.351 58.200 0.022 0.000 0.927 64 S CB 0.132 63.343 63.200 0.018 0.000 0.772 64 S HN 0.166 nan 8.310 nan 0.000 0.533 65 D N 3.433 123.841 120.400 0.013 0.000 2.468 65 D HA 0.215 4.855 4.640 -0.000 0.000 0.218 65 D C -1.234 175.063 176.300 -0.006 0.000 1.155 65 D CA -2.191 51.809 54.000 -0.001 0.000 0.924 65 D CB 1.445 42.243 40.800 -0.004 0.000 1.029 65 D HN 0.140 nan 8.370 nan 0.000 0.515 66 P HA -0.182 nan 4.420 nan 0.000 0.219 66 P C 1.301 178.587 177.300 -0.024 0.000 1.146 66 P CA 1.133 64.228 63.100 -0.009 0.000 0.808 66 P CB -0.050 31.646 31.700 -0.006 0.000 0.779 67 T N -2.454 112.081 114.554 -0.033 0.000 2.929 67 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 67 T C 1.062 175.717 174.700 -0.075 0.000 1.085 67 T CA 0.366 62.437 62.100 -0.049 0.000 1.125 67 T CB -0.985 67.853 68.868 -0.050 0.000 0.874 67 T HN -0.008 nan 8.240 nan 0.000 0.494 68 L N 3.219 124.399 121.223 -0.072 0.000 2.397 68 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 68 L C -1.708 175.063 176.870 -0.164 0.000 1.148 68 L CA -2.288 52.480 54.840 -0.121 0.000 0.825 68 L CB 0.502 42.527 42.059 -0.057 0.000 1.117 68 L HN 0.149 nan 8.230 nan 0.000 0.456 69 P HA 0.222 nan 4.420 nan 0.000 0.276 69 P C -1.278 175.950 177.300 -0.119 0.000 1.252 69 P CA -0.571 62.303 63.100 -0.376 0.000 0.802 69 P CB 0.962 32.105 31.700 -0.929 0.000 1.035 70 R N 0.572 121.209 120.500 0.229 0.000 2.561 70 R HA 0.489 4.828 4.340 -0.000 0.000 0.297 70 R C -0.041 176.533 176.300 0.457 0.000 0.969 70 R CA -0.633 55.679 56.100 0.354 0.000 0.879 70 R CB 1.599 32.006 30.300 0.179 0.000 1.178 70 R HN 0.643 nan 8.270 nan 0.000 0.445 71 S N -0.176 115.727 115.700 0.338 0.000 2.568 71 S HA 0.299 4.769 4.470 -0.000 0.000 0.302 71 S C 0.116 174.791 174.600 0.125 0.000 1.082 71 S CA -0.818 57.437 58.200 0.093 0.000 1.009 71 S CB 1.833 64.927 63.200 -0.176 0.000 1.069 71 S HN 0.570 nan 8.310 nan 0.000 0.500 72 D N 1.042 121.488 120.400 0.077 0.000 2.889 72 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 72 D C 0.207 176.538 176.300 0.051 0.000 1.270 72 D CA -0.450 53.591 54.000 0.069 0.000 0.838 72 D CB -0.140 40.690 40.800 0.049 0.000 1.040 72 D HN 0.400 nan 8.370 nan 0.000 0.480 73 R N 0.430 120.971 120.500 0.069 0.000 2.553 73 R HA 0.405 4.745 4.340 -0.000 0.000 0.263 73 R C 0.437 176.768 176.300 0.052 0.000 1.066 73 R CA -0.710 55.407 56.100 0.029 0.000 1.135 73 R CB 1.185 31.460 30.300 -0.042 0.000 1.148 73 R HN 0.314 nan 8.270 nan 0.000 0.558 74 E N 0.477 120.668 120.200 -0.014 0.000 2.199 74 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 74 E C -0.325 176.100 176.600 -0.292 0.000 0.899 74 E CA -0.984 55.379 56.400 -0.063 0.000 0.772 74 E CB 1.204 30.906 29.700 0.004 0.000 1.155 74 E HN 0.707 nan 8.360 nan 0.000 0.408 75 C N 1.899 120.884 119.300 -0.525 0.000 2.705 75 C HA 0.244 4.704 4.460 -0.000 0.000 0.365 75 C C -1.105 173.507 174.990 -0.631 0.000 1.353 75 C CA -1.006 57.363 59.018 -1.082 0.000 2.339 75 C CB -0.006 27.246 27.740 -0.814 0.000 2.576 75 C HN 0.717 nan 8.230 nan 0.000 0.716 76 P HA -0.161 nan 4.420 nan 0.000 0.214 76 P C 1.479 178.524 177.300 -0.426 0.000 1.163 76 P CA 2.291 65.187 63.100 -0.340 0.000 0.883 76 P CB -0.050 31.508 31.700 -0.237 0.000 0.788 77 K N -0.317 119.790 120.400 -0.488 0.000 2.183 77 K HA 0.022 4.342 4.320 -0.000 0.000 0.218 77 K C 2.096 178.293 176.600 -0.672 0.000 1.025 77 K CA 1.566 57.539 56.287 -0.524 0.000 0.944 77 K CB -1.565 30.721 32.500 -0.356 0.000 0.936 77 K HN 0.241 nan 8.250 nan 0.000 0.460 78 C N 3.076 122.138 119.300 -0.397 0.000 2.503 78 C HA 0.156 4.616 4.460 -0.000 0.000 0.302 78 C C 0.377 175.251 174.990 -0.193 0.000 1.475 78 C CA -0.425 58.440 59.018 -0.256 0.000 1.625 78 C CB -2.724 24.941 27.740 -0.125 0.000 1.564 78 C HN 0.491 nan 8.230 nan 0.000 0.603 79 H N 0.542 119.535 119.070 -0.129 0.000 2.379 79 H HA -0.153 4.403 4.556 -0.000 0.000 0.326 79 H C 0.600 175.878 175.328 -0.084 0.000 1.005 79 H CA 1.430 57.406 56.048 -0.121 0.000 1.114 79 H CB -1.658 28.051 29.762 -0.089 0.000 1.505 79 H HN 0.707 nan 8.280 nan 0.000 0.391 80 S N 0.212 115.899 115.700 -0.022 0.000 2.548 80 S HA 0.256 4.726 4.470 -0.000 0.000 0.277 80 S C 1.324 175.948 174.600 0.039 0.000 1.315 80 S CA -0.579 57.631 58.200 0.017 0.000 1.050 80 S CB 0.968 64.182 63.200 0.023 0.000 0.918 80 S HN 0.387 nan 8.310 nan 0.000 0.497 81 R N 1.784 122.318 120.500 0.055 0.000 3.039 81 R HA 0.261 4.601 4.340 -0.000 0.000 0.336 81 R C -0.389 175.966 176.300 0.092 0.000 1.258 81 R CA -0.004 56.137 56.100 0.067 0.000 1.125 81 R CB 0.302 30.630 30.300 0.046 0.000 1.427 81 R HN 0.557 nan 8.270 nan 0.000 0.588 82 E N 1.122 121.393 120.200 0.119 0.000 2.283 82 E HA 0.292 4.642 4.350 -0.000 0.000 0.258 82 E C -1.139 175.575 176.600 0.190 0.000 0.893 82 E CA -0.578 55.903 56.400 0.134 0.000 0.798 82 E CB 1.268 31.030 29.700 0.103 0.000 1.242 82 E HN 0.191 nan 8.360 nan 0.000 0.414 83 N N 1.363 120.198 118.700 0.226 0.000 2.284 83 N HA 0.316 5.056 4.740 -0.000 0.000 0.289 83 N C -1.550 174.120 175.510 0.266 0.000 1.179 83 N CA -0.543 52.675 53.050 0.279 0.000 0.774 83 N CB 2.633 41.367 38.487 0.411 0.000 1.548 83 N HN 0.201 nan 8.380 nan 0.000 0.473 84 V N 2.929 122.961 119.914 0.196 0.000 2.305 84 V HA 0.527 4.647 4.120 -0.000 0.000 0.275 84 V C -1.019 175.063 176.094 -0.020 0.000 1.020 84 V CA -0.651 61.716 62.300 0.112 0.000 0.811 84 V CB -0.677 31.189 31.823 0.073 0.000 1.031 84 V HN 0.576 nan 8.190 nan 0.000 0.439 85 F N 6.249 125.990 119.950 -0.348 0.000 2.403 85 F HA 0.968 5.495 4.527 -0.000 0.000 0.326 85 F C -0.449 175.116 175.800 -0.392 0.000 1.081 85 F CA -0.810 56.783 58.000 -0.677 0.000 1.041 85 F CB 1.026 39.364 39.000 -1.104 0.000 1.234 85 F HN 0.494 nan 8.300 nan 0.000 0.503 86 F N -1.239 118.621 119.950 -0.150 0.000 3.129 86 F HA 0.593 5.120 4.527 -0.000 0.000 0.326 86 F C -1.304 174.443 175.800 -0.088 0.000 1.202 86 F CA -1.498 56.398 58.000 -0.174 0.000 0.929 86 F CB 0.930 39.827 39.000 -0.172 0.000 1.473 86 F HN 0.646 nan 8.300 nan 0.000 0.512 87 Q N 0.026 120.002 119.800 0.294 0.000 2.359 87 Q HA 0.470 4.810 4.340 -0.000 0.000 0.275 87 Q C -0.658 175.289 176.000 -0.088 0.000 1.082 87 Q CA -1.171 54.697 55.803 0.108 0.000 0.849 87 Q CB 2.198 30.958 28.738 0.037 0.000 1.377 87 Q HN 0.866 nan 8.270 nan 0.000 0.452 88 S N 1.558 117.131 115.700 -0.212 0.000 2.887 88 S HA -0.068 4.402 4.470 -0.000 0.000 0.337 88 S C 0.680 175.118 174.600 -0.270 0.000 1.209 88 S CA 0.008 57.970 58.200 -0.396 0.000 1.186 88 S CB 0.216 63.312 63.200 -0.173 0.000 0.925 88 S HN 0.536 nan 8.310 nan 0.000 0.522 89 Q N 2.871 122.471 119.800 -0.334 0.000 2.561 89 Q HA -0.082 4.258 4.340 -0.000 0.000 0.217 89 Q C 0.698 176.593 176.000 -0.175 0.000 0.980 89 Q CA 0.563 56.206 55.803 -0.266 0.000 0.927 89 Q CB -0.237 28.311 28.738 -0.315 0.000 0.980 89 Q HN 0.802 nan 8.270 nan 0.000 0.525 90 Q N 1.688 121.400 119.800 -0.147 0.000 2.369 90 Q HA 0.035 4.375 4.340 -0.000 0.000 0.247 90 Q C -0.491 175.466 176.000 -0.071 0.000 1.083 90 Q CA -0.360 55.389 55.803 -0.090 0.000 0.905 90 Q CB 0.451 29.152 28.738 -0.061 0.000 1.305 90 Q HN -0.092 nan 8.270 nan 0.000 0.465 91 R N 3.894 124.353 120.500 -0.068 0.000 3.152 91 R HA 0.102 4.442 4.340 -0.000 0.000 0.209 91 R C -0.392 175.886 176.300 -0.036 0.000 1.649 91 R CA 0.285 56.352 56.100 -0.054 0.000 1.185 91 R CB -0.815 29.451 30.300 -0.056 0.000 1.258 91 R HN 0.510 nan 8.270 nan 0.000 0.656 92 R N 0.706 121.189 120.500 -0.028 0.000 2.673 92 R HA 0.189 4.529 4.340 -0.000 0.000 0.281 92 R C 0.315 176.610 176.300 -0.009 0.000 0.991 92 R CA -0.697 55.394 56.100 -0.015 0.000 0.896 92 R CB 1.378 31.672 30.300 -0.010 0.000 1.201 92 R HN 0.020 nan 8.270 nan 0.000 0.457 93 K N 1.466 121.863 120.400 -0.005 0.000 1.977 93 K HA -0.239 4.081 4.320 -0.000 0.000 0.218 93 K C 1.171 177.774 176.600 0.005 0.000 1.051 93 K CA 2.558 58.845 56.287 -0.001 0.000 0.953 93 K CB -0.346 32.155 32.500 0.001 0.000 0.727 93 K HN 0.747 nan 8.250 nan 0.000 0.445 94 D N 0.288 120.694 120.400 0.009 0.000 2.191 94 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 94 D C 0.046 176.357 176.300 0.020 0.000 1.003 94 D CA 1.234 55.243 54.000 0.015 0.000 0.867 94 D CB -1.208 39.602 40.800 0.016 0.000 0.926 94 D HN 0.042 nan 8.370 nan 0.000 0.450 95 T N 0.665 115.229 114.554 0.018 0.000 2.828 95 T HA 0.082 4.432 4.350 -0.000 0.000 0.282 95 T C 0.672 175.394 174.700 0.036 0.000 1.031 95 T CA 0.606 62.722 62.100 0.025 0.000 1.136 95 T CB 0.280 69.154 68.868 0.010 0.000 1.057 95 T HN 0.475 nan 8.240 nan 0.000 0.499 96 S N 2.845 118.579 115.700 0.055 0.000 2.686 96 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 96 S C 0.363 175.009 174.600 0.077 0.000 1.194 96 S CA -1.060 57.177 58.200 0.063 0.000 0.990 96 S CB 0.665 63.907 63.200 0.071 0.000 1.029 96 S HN 0.638 nan 8.310 nan 0.000 0.560 97 M N 1.965 121.612 119.600 0.079 0.000 3.462 97 M HA 0.276 4.756 4.480 -0.000 0.000 0.219 97 M C -1.087 175.288 176.300 0.125 0.000 1.207 97 M CA -0.429 54.925 55.300 0.090 0.000 1.284 97 M CB 0.161 32.801 32.600 0.067 0.000 1.160 97 M HN 0.401 nan 8.290 nan 0.000 0.598 98 V N 0.819 120.844 119.914 0.186 0.000 2.732 98 V HA 0.325 4.445 4.120 -0.000 0.000 0.297 98 V C 0.154 176.433 176.094 0.309 0.000 1.060 98 V CA -0.666 61.768 62.300 0.223 0.000 1.038 98 V CB 1.370 33.353 31.823 0.267 0.000 1.003 98 V HN 0.467 nan 8.190 nan 0.000 0.481 99 L N 3.698 125.052 121.223 0.218 0.000 2.272 99 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 99 L C -0.989 175.948 176.870 0.112 0.000 1.032 99 L CA -0.143 54.780 54.840 0.139 0.000 0.810 99 L CB 1.010 43.034 42.059 -0.058 0.000 1.205 99 L HN 0.498 nan 8.230 nan 0.000 0.422 100 F N 3.811 123.599 119.950 -0.270 0.000 2.313 100 F HA 0.394 4.921 4.527 -0.000 0.000 0.369 100 F C 0.004 175.368 175.800 -0.727 0.000 1.109 100 F CA -0.697 57.096 58.000 -0.346 0.000 1.132 100 F CB 0.257 39.114 39.000 -0.239 0.000 1.291 100 F HN 0.137 nan 8.300 nan 0.000 0.496 101 F N 1.979 121.527 119.950 -0.670 0.000 2.370 101 F HA 0.647 5.174 4.527 -0.000 0.000 0.324 101 F C 0.193 175.619 175.800 -0.623 0.000 1.116 101 F CA -1.169 56.352 58.000 -0.799 0.000 1.123 101 F CB 0.836 38.962 39.000 -1.456 0.000 1.238 101 F HN -0.029 nan 8.300 nan 0.000 0.536 102 V N 1.165 121.020 119.914 -0.098 0.000 2.789 102 V HA 0.262 4.381 4.120 -0.000 0.000 0.311 102 V C -0.811 175.434 176.094 0.251 0.000 1.073 102 V CA -1.131 61.218 62.300 0.082 0.000 0.921 102 V CB 2.153 34.005 31.823 0.048 0.000 1.009 102 V HN 0.960 nan 8.190 nan 0.000 0.426 103 C N 5.320 124.800 119.300 0.299 0.000 2.514 103 C HA 0.398 4.858 4.460 -0.000 0.000 0.392 103 C C 1.645 176.733 174.990 0.162 0.000 1.294 103 C CA -0.347 58.822 59.018 0.252 0.000 1.957 103 C CB -0.712 27.152 27.740 0.207 0.000 2.541 103 C HN 0.867 nan 8.230 nan 0.000 0.569 104 L N 3.961 125.268 121.223 0.140 0.000 2.567 104 L HA 0.189 4.528 4.340 -0.000 0.000 0.225 104 L C 1.061 177.980 176.870 0.082 0.000 1.119 104 L CA 0.513 55.415 54.840 0.105 0.000 0.871 104 L CB -0.472 41.646 42.059 0.099 0.000 1.036 104 L HN 0.613 nan 8.230 nan 0.000 0.459 105 S N -0.010 115.739 115.700 0.082 0.000 2.139 105 S HA 0.328 4.798 4.470 -0.000 0.000 0.183 105 S C 0.300 174.928 174.600 0.047 0.000 1.473 105 S CA -0.061 58.172 58.200 0.055 0.000 1.263 105 S CB 0.638 63.864 63.200 0.043 0.000 1.170 105 S HN 0.593 nan 8.310 nan 0.000 0.430 106 C N -1.265 118.071 119.300 0.060 0.000 6.262 106 C HA -0.039 4.421 4.460 -0.000 0.000 0.199 106 C C 0.643 175.686 174.990 0.089 0.000 0.952 106 C CA 0.449 59.501 59.018 0.057 0.000 1.588 106 C CB -1.111 26.650 27.740 0.036 0.000 1.968 106 C HN 0.783 nan 8.230 nan 0.000 0.599 107 S N 0.481 116.254 115.700 0.121 0.000 3.149 107 S HA -0.146 4.324 4.470 -0.000 0.000 0.276 107 S C -0.202 174.505 174.600 0.178 0.000 1.312 107 S CA 1.345 59.626 58.200 0.135 0.000 0.994 107 S CB -2.242 61.020 63.200 0.103 0.000 1.217 107 S HN 1.740 nan 8.310 nan 0.000 0.681 108 H N 1.249 120.385 119.070 0.110 0.000 2.551 108 H HA 0.620 5.176 4.556 -0.000 0.000 0.358 108 H C 0.132 175.603 175.328 0.238 0.000 1.151 108 H CA -0.099 56.026 56.048 0.127 0.000 1.374 108 H CB 0.379 30.177 29.762 0.059 0.000 1.473 108 H HN 0.372 nan 8.280 nan 0.000 0.574 109 I N 7.584 127.839 120.570 -0.525 0.000 2.479 109 I HA 0.147 4.317 4.170 -0.000 0.000 0.279 109 I C -0.477 175.399 176.117 -0.401 0.000 1.102 109 I CA -0.449 60.670 61.300 -0.302 0.000 1.196 109 I CB -0.475 37.493 38.000 -0.052 0.000 1.427 109 I HN 0.402 nan 8.210 nan 0.000 0.503 110 F N 2.364 122.007 119.950 -0.512 0.000 2.368 110 F HA 0.749 5.276 4.527 -0.000 0.000 0.315 110 F C 0.402 176.100 175.800 -0.171 0.000 1.145 110 F CA -0.490 57.343 58.000 -0.280 0.000 1.095 110 F CB 0.505 39.418 39.000 -0.145 0.000 1.286 110 F HN 0.028 nan 8.300 nan 0.000 0.530 111 T N -0.669 113.794 114.554 -0.151 0.000 2.807 111 T HA 0.327 4.677 4.350 -0.000 0.000 0.277 111 T C 0.363 174.982 174.700 -0.134 0.000 1.006 111 T CA -0.151 61.814 62.100 -0.226 0.000 1.006 111 T CB 1.486 70.124 68.868 -0.383 0.000 1.274 111 T HN 0.735 nan 8.240 nan 0.000 0.569 112 S N -0.778 114.920 115.700 -0.002 0.000 2.629 112 S HA 0.187 4.657 4.470 -0.000 0.000 0.236 112 S C 0.043 174.646 174.600 0.005 0.000 1.010 112 S CA -0.424 57.792 58.200 0.027 0.000 0.981 112 S CB -0.038 63.300 63.200 0.231 0.000 0.919 112 S HN 0.596 nan 8.310 nan 0.000 0.514 113 D N 2.438 122.820 120.400 -0.030 0.000 2.458 113 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 113 D C -0.210 176.081 176.300 -0.014 0.000 1.146 113 D CA 0.659 54.646 54.000 -0.021 0.000 0.877 113 D CB 0.692 41.462 40.800 -0.051 0.000 1.176 113 D HN 0.400 nan 8.370 nan 0.000 0.461 114 Q N 2.965 122.765 119.800 -0.001 0.000 2.462 114 Q HA 0.209 4.549 4.340 -0.000 0.000 0.395 114 Q C 0.218 176.220 176.000 0.003 0.000 0.911 114 Q CA -0.249 55.553 55.803 -0.002 0.000 1.112 114 Q CB 0.951 29.689 28.738 0.000 0.000 1.350 114 Q HN 0.374 nan 8.270 nan 0.000 0.407 115 K N -0.780 119.622 120.400 0.003 0.000 3.001 115 K HA 0.170 4.490 4.320 -0.000 0.000 0.241 115 K C -0.166 176.437 176.600 0.006 0.000 2.102 115 K CA -0.295 55.996 56.287 0.007 0.000 1.314 115 K CB 0.521 33.029 32.500 0.013 0.000 2.395 115 K HN 0.137 nan 8.250 nan 0.000 0.470 116 N N 2.705 121.409 118.700 0.007 0.000 2.515 116 N HA 0.162 4.902 4.740 -0.000 0.000 0.279 116 N C -0.895 174.614 175.510 -0.001 0.000 1.164 116 N CA -0.038 53.016 53.050 0.007 0.000 0.982 116 N CB 1.032 39.528 38.487 0.015 0.000 1.170 116 N HN 0.059 nan 8.380 nan 0.000 0.474 117 K N 1.705 122.107 120.400 0.004 0.000 2.281 117 K HA 0.317 4.637 4.320 -0.000 0.000 0.272 117 K C -0.218 176.387 176.600 0.007 0.000 1.048 117 K CA -0.355 55.934 56.287 0.003 0.000 0.898 117 K CB 1.397 33.901 32.500 0.008 0.000 1.128 117 K HN 0.245 nan 8.250 nan 0.000 0.460 118 R N 1.031 121.529 120.500 -0.004 0.000 2.393 118 R HA 0.237 4.577 4.340 -0.000 0.000 0.310 118 R C 0.130 176.450 176.300 0.032 0.000 0.968 118 R CA -0.181 55.920 56.100 0.002 0.000 0.867 118 R CB 1.351 31.618 30.300 -0.054 0.000 1.124 118 R HN 0.518 nan 8.270 nan 0.000 0.450 119 T N 1.420 116.005 114.554 0.053 0.000 3.043 119 T HA 0.146 4.496 4.350 -0.000 0.000 0.272 119 T C 0.058 174.813 174.700 0.092 0.000 0.990 119 T CA -0.099 62.050 62.100 0.081 0.000 0.897 119 T CB 0.450 69.356 68.868 0.064 0.000 1.111 119 T HN 0.461 nan 8.240 nan 0.000 0.529 120 Q N 0.000 119.851 119.800 0.084 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 120 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481