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 1r5t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVGGIEDRQ LEALKRAALK ACELSYSPYS HFRVGCSILT NNDVIFTGAN DATA SEQUENCE VENASYSNCI CAERSAMIQV LMAGHRSGWK CMVICGDSED QCVSPCGVCR DATA SEQUENCE QFINEFVVKD FPIVMLNSTG SRSKVMTMGE LLPMAFGPS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 0.241 120.636 120.400 -0.008 0.000 2.362 2 K HA 0.437 4.779 4.320 0.037 0.000 0.203 2 K C -0.331 176.260 176.600 -0.014 0.000 1.198 2 K CA 0.438 56.719 56.287 -0.010 0.000 0.908 2 K CB 1.241 33.734 32.500 -0.011 0.000 1.236 2 K HN 0.396 nan 8.250 nan 0.000 0.487 3 V N 1.955 121.858 119.914 -0.018 0.000 2.443 3 V HA 0.372 4.514 4.120 0.037 0.000 0.293 3 V C -0.080 176.002 176.094 -0.020 0.000 1.021 3 V CA -1.146 61.138 62.300 -0.026 0.000 0.848 3 V CB 1.282 33.081 31.823 -0.040 0.000 0.998 3 V HN 0.353 nan 8.190 nan 0.000 0.424 4 G N 2.584 111.374 108.800 -0.017 0.000 2.340 4 G HA2 0.449 4.431 3.960 0.037 0.000 0.245 4 G HA3 0.449 4.431 3.960 0.037 0.000 0.245 4 G C 1.107 176.002 174.900 -0.007 0.000 1.294 4 G CA 0.741 45.835 45.100 -0.009 0.000 0.896 4 G HN 1.830 nan 8.290 nan 0.000 0.522 5 G N 1.003 109.804 108.800 0.001 0.000 2.199 5 G HA2 -0.239 3.743 3.960 0.037 0.000 0.254 5 G HA3 -0.239 3.743 3.960 0.037 0.000 0.254 5 G C 0.266 175.170 174.900 0.008 0.000 0.982 5 G CA 0.446 45.552 45.100 0.009 0.000 0.632 5 G HN 0.752 nan 8.290 nan 0.000 0.529 6 I N 1.618 122.186 120.570 -0.003 0.000 2.406 6 I HA 0.375 4.567 4.170 0.037 0.000 0.290 6 I C 0.477 176.591 176.117 -0.004 0.000 0.999 6 I CA -1.323 59.974 61.300 -0.004 0.000 1.124 6 I CB 1.278 39.267 38.000 -0.018 0.000 1.289 6 I HN 0.174 nan 8.210 nan 0.000 0.441 7 E N 3.877 124.077 120.200 -0.001 0.000 2.404 7 E HA -0.022 4.350 4.350 0.037 0.000 0.261 7 E C 0.074 176.670 176.600 -0.006 0.000 1.074 7 E CA -0.150 56.249 56.400 -0.002 0.000 0.917 7 E CB 1.064 30.764 29.700 -0.000 0.000 0.965 7 E HN 0.423 nan 8.360 nan 0.000 0.433 8 D N 1.448 121.844 120.400 -0.006 0.000 2.178 8 D HA -0.134 4.528 4.640 0.037 0.000 0.201 8 D C 1.687 177.982 176.300 -0.009 0.000 0.980 8 D CA 1.214 55.209 54.000 -0.008 0.000 0.842 8 D CB 0.140 40.936 40.800 -0.006 0.000 0.948 8 D HN 0.294 nan 8.370 nan 0.000 0.472 9 R N 0.051 120.546 120.500 -0.008 0.000 2.066 9 R HA -0.060 4.302 4.340 0.037 0.000 0.232 9 R C 2.335 178.629 176.300 -0.011 0.000 1.131 9 R CA 1.005 57.099 56.100 -0.009 0.000 0.955 9 R CB -0.143 30.152 30.300 -0.008 0.000 0.851 9 R HN 0.291 nan 8.270 nan 0.000 0.432 10 Q N 0.439 120.234 119.800 -0.010 0.000 2.014 10 Q HA -0.228 4.134 4.340 0.037 0.000 0.207 10 Q C 2.177 178.169 176.000 -0.013 0.000 0.993 10 Q CA 1.675 57.471 55.803 -0.011 0.000 0.850 10 Q CB -0.304 28.431 28.738 -0.005 0.000 0.916 10 Q HN 0.159 nan 8.270 nan 0.000 0.417 11 L N 1.250 122.465 121.223 -0.013 0.000 1.990 11 L HA -0.259 4.103 4.340 0.037 0.000 0.213 11 L C 2.153 179.013 176.870 -0.016 0.000 1.072 11 L CA 2.038 56.868 54.840 -0.017 0.000 0.755 11 L CB -0.646 41.403 42.059 -0.018 0.000 0.889 11 L HN 0.252 nan 8.230 nan 0.000 0.432 12 E N -0.864 119.327 120.200 -0.015 0.000 2.086 12 E HA -0.302 4.070 4.350 0.037 0.000 0.200 12 E C 2.045 178.634 176.600 -0.017 0.000 1.012 12 E CA 1.427 57.819 56.400 -0.015 0.000 0.812 12 E CB -0.247 29.445 29.700 -0.013 0.000 0.743 12 E HN 0.664 nan 8.360 nan 0.000 0.453 13 A N 0.453 123.262 122.820 -0.019 0.000 2.019 13 A HA -0.129 4.213 4.320 0.037 0.000 0.219 13 A C 2.114 179.684 177.584 -0.024 0.000 1.164 13 A CA 0.871 52.894 52.037 -0.023 0.000 0.644 13 A CB -0.398 18.587 19.000 -0.025 0.000 0.805 13 A HN 0.252 nan 8.150 nan 0.000 0.449 14 L N -0.813 120.398 121.223 -0.021 0.000 2.072 14 L HA -0.143 4.219 4.340 0.037 0.000 0.205 14 L C 2.526 179.385 176.870 -0.018 0.000 1.079 14 L CA 1.416 56.245 54.840 -0.019 0.000 0.752 14 L CB -0.318 41.732 42.059 -0.015 0.000 0.906 14 L HN 0.334 nan 8.230 nan 0.000 0.436 15 K N -0.254 120.135 120.400 -0.018 0.000 2.097 15 K HA -0.155 4.187 4.320 0.037 0.000 0.206 15 K C 2.216 178.804 176.600 -0.019 0.000 1.049 15 K CA 1.129 57.406 56.287 -0.017 0.000 0.933 15 K CB -0.127 32.364 32.500 -0.015 0.000 0.717 15 K HN 0.269 nan 8.250 nan 0.000 0.442 16 R N 0.465 120.952 120.500 -0.021 0.000 2.075 16 R HA -0.045 4.317 4.340 0.037 0.000 0.232 16 R C 2.421 178.705 176.300 -0.026 0.000 1.126 16 R CA 1.161 57.247 56.100 -0.023 0.000 0.963 16 R CB -0.304 29.982 30.300 -0.023 0.000 0.858 16 R HN 0.176 nan 8.270 nan 0.000 0.435 17 A N 1.155 123.959 122.820 -0.028 0.000 1.930 17 A HA -0.083 4.259 4.320 0.037 0.000 0.217 17 A C 2.323 179.891 177.584 -0.027 0.000 1.175 17 A CA 1.620 53.639 52.037 -0.031 0.000 0.627 17 A CB -0.497 18.482 19.000 -0.035 0.000 0.815 17 A HN 0.392 nan 8.150 nan 0.000 0.443 18 A N -0.630 122.177 122.820 -0.023 0.000 1.898 18 A HA 0.056 4.397 4.320 0.037 0.000 0.216 18 A C 1.985 179.551 177.584 -0.030 0.000 1.181 18 A CA 1.567 53.591 52.037 -0.022 0.000 0.620 18 A CB -0.510 18.480 19.000 -0.015 0.000 0.819 18 A HN 0.380 nan 8.150 nan 0.000 0.442 19 L N -0.228 120.977 121.223 -0.030 0.000 2.083 19 L HA -0.096 4.266 4.340 0.037 0.000 0.209 19 L C 2.390 179.237 176.870 -0.038 0.000 1.083 19 L CA 2.209 57.027 54.840 -0.036 0.000 0.752 19 L CB -0.537 41.503 42.059 -0.031 0.000 0.899 19 L HN 0.432 nan 8.230 nan 0.000 0.433 20 K N -0.651 119.729 120.400 -0.033 0.000 2.155 20 K HA -0.060 4.282 4.320 0.037 0.000 0.203 20 K C 2.073 178.655 176.600 -0.031 0.000 1.052 20 K CA 0.923 57.191 56.287 -0.031 0.000 0.948 20 K CB -0.064 32.418 32.500 -0.029 0.000 0.728 20 K HN 0.258 nan 8.250 nan 0.000 0.448 21 A N 0.538 123.340 122.820 -0.030 0.000 2.076 21 A HA -0.178 4.164 4.320 0.037 0.000 0.220 21 A C 2.208 179.773 177.584 -0.031 0.000 1.160 21 A CA 1.495 53.516 52.037 -0.026 0.000 0.653 21 A CB -0.988 17.999 19.000 -0.023 0.000 0.801 21 A HN 0.536 nan 8.150 nan 0.000 0.455 22 C N -0.426 118.847 119.300 -0.045 0.000 2.411 22 C HA -0.117 4.365 4.460 0.037 0.000 0.279 22 C C 2.418 177.379 174.990 -0.048 0.000 1.288 22 C CA 1.231 60.211 59.018 -0.062 0.000 1.764 22 C CB -1.311 26.377 27.740 -0.086 0.000 1.974 22 C HN 0.690 nan 8.230 nan 0.000 0.498 23 E N 0.312 120.491 120.200 -0.035 0.000 2.338 23 E HA -0.081 4.291 4.350 0.037 0.000 0.197 23 E C 1.600 178.195 176.600 -0.008 0.000 1.007 23 E CA 0.668 57.054 56.400 -0.024 0.000 0.849 23 E CB -0.077 29.610 29.700 -0.021 0.000 0.774 23 E HN 0.676 nan 8.360 nan 0.000 0.506 24 L N 0.549 121.769 121.223 -0.004 0.000 2.591 24 L HA 0.075 4.437 4.340 0.037 0.000 0.228 24 L C 1.171 178.062 176.870 0.036 0.000 1.133 24 L CA -0.367 54.481 54.840 0.014 0.000 0.880 24 L CB 0.209 42.272 42.059 0.007 0.000 1.033 24 L HN -0.061 nan 8.230 nan 0.000 0.450 25 S N 0.056 115.769 115.700 0.021 0.000 2.549 25 S HA -0.048 4.444 4.470 0.037 0.000 0.286 25 S C -0.603 174.053 174.600 0.093 0.000 1.314 25 S CA -0.148 58.075 58.200 0.039 0.000 1.062 25 S CB 0.236 63.426 63.200 -0.016 0.000 0.865 25 S HN 0.225 nan 8.310 nan 0.000 0.498 26 Y N 4.335 124.632 120.300 -0.005 0.000 2.575 26 Y HA 0.470 5.034 4.550 0.024 0.000 0.326 26 Y C -0.071 175.833 175.900 0.008 0.000 0.979 26 Y CA -0.530 57.570 58.100 0.000 0.000 1.286 26 Y CB 0.671 39.139 38.460 0.013 0.000 1.093 26 Y HN 0.669 nan 8.280 nan 0.000 0.501 27 S N 5.891 121.378 115.700 -0.354 0.000 2.407 27 S HA 0.275 4.767 4.470 0.037 0.000 0.166 27 S C -2.572 171.786 174.600 -0.403 0.000 1.445 27 S CA -0.997 57.029 58.200 -0.290 0.000 1.260 27 S CB 0.842 63.985 63.200 -0.095 0.000 1.401 27 S HN 0.589 nan 8.310 nan 0.000 0.379 28 P HA 0.030 nan 4.420 nan 0.000 0.242 28 P C 0.121 176.904 177.300 -0.863 0.000 1.197 28 P CA 0.505 63.190 63.100 -0.691 0.000 0.765 28 P CB -0.219 30.974 31.700 -0.845 0.000 0.936 29 Y N 0.479 120.548 120.300 -0.384 0.000 2.422 29 Y HA 0.013 4.577 4.550 0.023 0.000 0.291 29 Y C 2.889 178.470 175.900 -0.531 0.000 1.144 29 Y CA 1.160 59.060 58.100 -0.333 0.000 1.208 29 Y CB -0.584 37.838 38.460 -0.062 0.000 1.195 29 Y HN -0.004 nan 8.280 nan 0.000 0.535 30 S N -2.072 113.443 115.700 -0.308 0.000 2.492 30 S HA -0.020 4.472 4.470 0.037 0.000 0.218 30 S C 0.388 174.908 174.600 -0.133 0.000 1.016 30 S CA 0.601 58.672 58.200 -0.214 0.000 0.916 30 S CB -0.272 62.869 63.200 -0.098 0.000 0.791 30 S HN 0.540 nan 8.310 nan 0.000 0.513 31 H N -0.808 118.270 119.070 0.013 0.000 3.395 31 H HA -0.167 4.408 4.556 0.031 0.000 0.222 31 H C -0.438 174.934 175.328 0.072 0.000 1.099 31 H CA 1.171 57.219 56.048 0.001 0.000 1.182 31 H CB -2.091 27.672 29.762 0.002 0.000 1.188 31 H HN 0.592 nan 8.280 nan 0.000 0.317 32 F N 2.851 122.805 119.950 0.006 0.000 2.371 32 F HA 0.385 4.932 4.527 0.034 0.000 0.363 32 F C 0.730 176.524 175.800 -0.011 0.000 1.122 32 F CA -0.585 57.415 58.000 -0.001 0.000 1.129 32 F CB 0.421 39.409 39.000 -0.019 0.000 1.173 32 F HN -0.092 nan 8.300 nan 0.000 0.489 33 R N 4.566 124.811 120.500 -0.424 0.000 2.404 33 R HA 0.712 5.074 4.340 0.037 0.000 0.291 33 R C -1.318 174.687 176.300 -0.492 0.000 1.025 33 R CA -0.903 54.998 56.100 -0.332 0.000 0.991 33 R CB 1.784 31.959 30.300 -0.209 0.000 1.053 33 R HN 0.415 nan 8.270 nan 0.000 0.479 34 V N 1.125 120.886 119.914 -0.255 0.000 2.709 34 V HA 0.622 4.764 4.120 0.037 0.000 0.308 34 V C 0.118 176.156 176.094 -0.093 0.000 1.062 34 V CA -0.905 61.284 62.300 -0.186 0.000 0.901 34 V CB 2.193 33.974 31.823 -0.071 0.000 1.003 34 V HN 0.972 nan 8.190 nan 0.000 0.425 35 G N 1.066 109.821 108.800 -0.076 0.000 2.482 35 G HA2 0.643 4.625 3.960 0.037 0.000 0.317 35 G HA3 0.643 4.625 3.960 0.037 0.000 0.317 35 G C -1.263 173.623 174.900 -0.023 0.000 1.241 35 G CA -0.578 44.495 45.100 -0.045 0.000 0.967 35 G HN 0.960 nan 8.290 nan 0.000 0.482 36 C N 1.367 120.659 119.300 -0.013 0.000 2.783 36 C HA 0.894 5.376 4.460 0.037 0.000 0.312 36 C C -0.160 174.829 174.990 -0.000 0.000 1.182 36 C CA -0.370 58.648 59.018 0.000 0.000 1.432 36 C CB 0.803 28.547 27.740 0.007 0.000 1.933 36 C HN 1.129 nan 8.230 nan 0.000 0.473 37 S N 4.903 120.607 115.700 0.007 0.000 2.536 37 S HA 0.856 5.348 4.470 0.037 0.000 0.287 37 S C -1.173 173.437 174.600 0.017 0.000 1.101 37 S CA -0.623 57.581 58.200 0.007 0.000 0.950 37 S CB 1.268 64.466 63.200 -0.003 0.000 1.056 37 S HN 0.775 nan 8.310 nan 0.000 0.481 38 I N 2.088 122.666 120.570 0.013 0.000 2.582 38 I HA 0.395 4.587 4.170 0.037 0.000 0.292 38 I C -1.455 174.675 176.117 0.022 0.000 1.066 38 I CA -0.963 60.336 61.300 -0.002 0.000 1.053 38 I CB 2.097 39.984 38.000 -0.188 0.000 1.241 38 I HN 0.541 nan 8.210 nan 0.000 0.421 39 L N 6.577 127.833 121.223 0.056 0.000 2.265 39 L HA 0.463 4.825 4.340 0.037 0.000 0.289 39 L C 0.529 177.446 176.870 0.079 0.000 1.033 39 L CA 0.146 55.022 54.840 0.059 0.000 0.814 39 L CB 1.285 43.379 42.059 0.060 0.000 1.203 39 L HN 0.764 nan 8.230 nan 0.000 0.423 40 T N 0.469 115.032 114.554 0.016 0.000 2.754 40 T HA 0.129 4.501 4.350 0.037 0.000 0.286 40 T C 1.074 175.820 174.700 0.076 0.000 0.997 40 T CA -0.353 61.742 62.100 -0.008 0.000 0.982 40 T CB 0.453 69.136 68.868 -0.309 0.000 1.027 40 T HN 0.590 nan 8.240 nan 0.000 0.529 41 N N 0.328 119.101 118.700 0.123 0.000 2.244 41 N HA -0.137 4.625 4.740 0.037 0.000 0.183 41 N C 1.531 177.085 175.510 0.074 0.000 1.016 41 N CA 0.974 54.096 53.050 0.120 0.000 0.866 41 N CB -0.634 37.936 38.487 0.139 0.000 0.980 41 N HN 0.784 nan 8.380 nan 0.000 0.430 42 N N 0.421 119.147 118.700 0.043 0.000 2.521 42 N HA -0.085 4.677 4.740 0.037 0.000 0.188 42 N C -0.627 174.897 175.510 0.023 0.000 1.146 42 N CA 0.277 53.354 53.050 0.046 0.000 0.893 42 N CB 0.176 38.705 38.487 0.071 0.000 0.975 42 N HN 0.059 nan 8.380 nan 0.000 0.451 43 D N -0.327 120.082 120.400 0.014 0.000 3.090 43 D HA -0.131 4.531 4.640 0.037 0.000 0.215 43 D C -0.680 175.609 176.300 -0.017 0.000 1.140 43 D CA 0.384 54.389 54.000 0.008 0.000 0.937 43 D CB -1.241 39.566 40.800 0.012 0.000 1.108 43 D HN 0.042 nan 8.370 nan 0.000 0.420 44 V N 1.116 121.010 119.914 -0.034 0.000 2.644 44 V HA 0.438 4.580 4.120 0.037 0.000 0.295 44 V C 1.016 177.063 176.094 -0.079 0.000 1.053 44 V CA -0.445 61.806 62.300 -0.081 0.000 0.987 44 V CB 2.104 33.881 31.823 -0.075 0.000 1.006 44 V HN 0.014 nan 8.190 nan 0.000 0.472 45 I N 3.517 123.976 120.570 -0.185 0.000 2.404 45 I HA 0.484 4.676 4.170 0.037 0.000 0.293 45 I C -0.977 174.964 176.117 -0.295 0.000 0.992 45 I CA -0.133 61.090 61.300 -0.128 0.000 1.149 45 I CB 1.449 39.391 38.000 -0.097 0.000 1.315 45 I HN 0.414 nan 8.210 nan 0.000 0.446 46 F N 2.946 122.830 119.950 -0.110 0.000 2.538 46 F HA 0.607 5.156 4.527 0.036 0.000 0.325 46 F C 0.523 176.265 175.800 -0.097 0.000 1.066 46 F CA -0.509 57.428 58.000 -0.104 0.000 0.946 46 F CB 2.337 41.253 39.000 -0.141 0.000 1.199 46 F HN 0.376 nan 8.300 nan 0.000 0.473 47 T N -1.015 113.595 114.554 0.093 0.000 2.916 47 T HA 0.955 5.327 4.350 0.037 0.000 0.292 47 T C -0.523 174.192 174.700 0.025 0.000 1.064 47 T CA -0.912 61.206 62.100 0.031 0.000 1.011 47 T CB 1.953 70.819 68.868 -0.004 0.000 1.152 47 T HN 0.983 nan 8.240 nan 0.000 0.510 48 G N -0.746 108.055 108.800 0.001 0.000 2.677 48 G HA2 0.803 4.785 3.960 0.037 0.000 0.291 48 G HA3 0.803 4.785 3.960 0.037 0.000 0.291 48 G C -1.564 173.329 174.900 -0.011 0.000 1.435 48 G CA -0.472 44.623 45.100 -0.007 0.000 0.826 48 G HN 1.181 nan 8.290 nan 0.000 0.491 49 A N 0.447 123.262 122.820 -0.007 0.000 2.527 49 A HA 0.806 5.148 4.320 0.037 0.000 0.293 49 A C -0.251 177.337 177.584 0.008 0.000 1.117 49 A CA -0.834 51.200 52.037 -0.006 0.000 0.723 49 A CB 1.453 20.452 19.000 -0.002 0.000 1.313 49 A HN 1.225 nan 8.150 nan 0.000 0.411 50 N N 0.285 118.993 118.700 0.012 0.000 2.508 50 N HA 0.328 5.090 4.740 0.037 0.000 0.264 50 N C -0.941 174.616 175.510 0.080 0.000 1.216 50 N CA 0.008 53.080 53.050 0.036 0.000 0.943 50 N CB 1.221 39.732 38.487 0.041 0.000 1.113 50 N HN 0.312 nan 8.380 nan 0.000 0.447 51 V N 1.102 121.078 119.914 0.104 0.000 2.447 51 V HA 0.252 4.394 4.120 0.037 0.000 0.292 51 V C 0.103 176.331 176.094 0.224 0.000 1.021 51 V CA -0.759 61.658 62.300 0.194 0.000 0.850 51 V CB 1.053 32.949 31.823 0.122 0.000 1.005 51 V HN 0.683 nan 8.190 nan 0.000 0.426 52 E N 3.478 123.877 120.200 0.332 0.000 2.292 52 E HA 0.497 4.869 4.350 0.037 0.000 0.258 52 E C -0.572 176.300 176.600 0.455 0.000 1.115 52 E CA -0.723 55.865 56.400 0.314 0.000 0.929 52 E CB 1.532 31.405 29.700 0.289 0.000 1.161 52 E HN 0.611 nan 8.360 nan 0.000 0.453 53 N N -1.003 117.896 118.700 0.331 0.000 2.484 53 N HA 0.173 4.935 4.740 0.037 0.000 0.269 53 N C -0.211 175.177 175.510 -0.203 0.000 1.237 53 N CA 0.000 53.193 53.050 0.238 0.000 0.838 53 N CB 1.853 40.422 38.487 0.137 0.000 1.593 53 N HN 0.442 nan 8.380 nan 0.000 0.485 54 A N 1.412 124.086 122.820 -0.244 0.000 1.940 54 A HA -0.086 4.256 4.320 0.037 0.000 0.219 54 A C 1.057 178.388 177.584 -0.422 0.000 1.176 54 A CA 1.566 53.282 52.037 -0.536 0.000 0.631 54 A CB -0.382 18.548 19.000 -0.116 0.000 0.814 54 A HN 0.483 nan 8.150 nan 0.000 0.446 55 S N -0.517 115.066 115.700 -0.196 0.000 2.473 55 S HA 0.387 4.879 4.470 0.037 0.000 0.312 55 S C 0.813 175.406 174.600 -0.011 0.000 1.087 55 S CA -0.742 57.367 58.200 -0.152 0.000 1.077 55 S CB -0.414 62.743 63.200 -0.072 0.000 1.065 55 S HN 0.337 nan 8.310 nan 0.000 0.510 56 Y N 2.893 123.098 120.300 -0.158 0.000 2.173 56 Y HA -0.181 4.390 4.550 0.034 0.000 0.282 56 Y C 2.879 178.748 175.900 -0.051 0.000 1.192 56 Y CA 1.390 59.424 58.100 -0.110 0.000 1.176 56 Y CB -1.451 36.953 38.460 -0.093 0.000 0.969 56 Y HN 0.713 nan 8.280 nan 0.000 0.519 57 S N 0.183 115.954 115.700 0.119 0.000 2.419 57 S HA -0.195 4.297 4.470 0.037 0.000 0.235 57 S C 1.729 176.365 174.600 0.060 0.000 1.019 57 S CA 1.458 59.700 58.200 0.071 0.000 0.982 57 S CB -0.291 62.933 63.200 0.039 0.000 0.789 57 S HN 0.465 nan 8.310 nan 0.000 0.490 58 N N 0.533 119.269 118.700 0.060 0.000 2.461 58 N HA 0.151 4.913 4.740 0.037 0.000 0.188 58 N C -0.101 175.448 175.510 0.064 0.000 1.134 58 N CA 0.086 53.169 53.050 0.055 0.000 0.878 58 N CB -0.632 37.884 38.487 0.049 0.000 0.972 58 N HN 0.382 nan 8.380 nan 0.000 0.456 59 C N 0.966 120.309 119.300 0.071 0.000 2.657 59 C HA 0.211 4.693 4.460 0.037 0.000 0.420 59 C C 0.871 175.887 174.990 0.043 0.000 1.323 59 C CA -0.549 58.510 59.018 0.068 0.000 1.894 59 C CB -0.729 27.040 27.740 0.049 0.000 2.681 59 C HN 0.244 nan 8.230 nan 0.000 0.613 60 I N 2.719 123.312 120.570 0.039 0.000 2.410 60 I HA 0.236 4.428 4.170 0.037 0.000 0.286 60 I C 0.189 176.306 176.117 -0.001 0.000 1.009 60 I CA -0.159 61.140 61.300 -0.001 0.000 1.111 60 I CB 0.881 38.870 38.000 -0.019 0.000 1.262 60 I HN 0.701 nan 8.210 nan 0.000 0.443 61 C N 3.737 123.028 119.300 -0.015 0.000 2.705 61 C HA 0.177 4.659 4.460 0.037 0.000 0.382 61 C C 2.097 177.076 174.990 -0.019 0.000 1.322 61 C CA -0.089 58.929 59.018 0.001 0.000 2.290 61 C CB 0.765 28.512 27.740 0.012 0.000 2.650 61 C HN 0.946 nan 8.230 nan 0.000 0.695 62 A N 0.664 123.483 122.820 -0.001 0.000 1.933 62 A HA -0.138 4.204 4.320 0.037 0.000 0.218 62 A C 1.906 179.475 177.584 -0.025 0.000 1.175 62 A CA 1.840 53.870 52.037 -0.012 0.000 0.628 62 A CB -0.491 18.506 19.000 -0.006 0.000 0.814 62 A HN 0.939 nan 8.150 nan 0.000 0.444 63 E N -0.176 120.017 120.200 -0.010 0.000 2.051 63 E HA -0.152 4.220 4.350 0.037 0.000 0.192 63 E C 2.220 178.777 176.600 -0.072 0.000 0.991 63 E CA 1.410 57.810 56.400 -0.001 0.000 0.799 63 E CB -0.213 29.519 29.700 0.054 0.000 0.748 63 E HN 0.572 nan 8.360 nan 0.000 0.449 64 R N 0.079 120.487 120.500 -0.154 0.000 2.115 64 R HA 0.030 4.392 4.340 0.037 0.000 0.230 64 R C 2.396 178.539 176.300 -0.262 0.000 1.111 64 R CA 1.140 57.022 56.100 -0.363 0.000 0.976 64 R CB -0.101 29.911 30.300 -0.480 0.000 0.870 64 R HN 0.039 nan 8.270 nan 0.000 0.445 65 S N 0.670 116.282 115.700 -0.147 0.000 2.368 65 S HA -0.119 4.373 4.470 0.037 0.000 0.224 65 S C 2.024 176.568 174.600 -0.093 0.000 1.029 65 S CA 1.258 59.399 58.200 -0.097 0.000 0.988 65 S CB -0.073 63.098 63.200 -0.049 0.000 0.838 65 S HN 0.469 nan 8.310 nan 0.000 0.462 66 A N 1.323 124.088 122.820 -0.091 0.000 1.930 66 A HA 0.016 4.358 4.320 0.037 0.000 0.217 66 A C 2.116 179.574 177.584 -0.209 0.000 1.175 66 A CA 1.216 53.193 52.037 -0.100 0.000 0.627 66 A CB -0.537 18.418 19.000 -0.075 0.000 0.815 66 A HN 0.464 nan 8.150 nan 0.000 0.443 67 M N -0.603 118.868 119.600 -0.215 0.000 2.229 67 M HA -0.072 4.430 4.480 0.037 0.000 0.264 67 M C 1.824 178.009 176.300 -0.193 0.000 1.063 67 M CA 0.968 56.111 55.300 -0.262 0.000 1.114 67 M CB -0.341 32.265 32.600 0.010 0.000 1.387 67 M HN 0.289 nan 8.290 nan 0.000 0.420 68 I N 0.475 120.962 120.570 -0.138 0.000 2.226 68 I HA -0.257 3.935 4.170 0.037 0.000 0.245 68 I C 2.538 178.582 176.117 -0.121 0.000 1.100 68 I CA 1.511 62.760 61.300 -0.084 0.000 1.374 68 I CB -1.308 36.652 38.000 -0.066 0.000 1.057 68 I HN 0.394 nan 8.210 nan 0.000 0.413 69 Q N 0.343 120.061 119.800 -0.138 0.000 2.030 69 Q HA -0.163 4.199 4.340 0.037 0.000 0.204 69 Q C 2.498 178.272 176.000 -0.376 0.000 0.986 69 Q CA 1.518 57.250 55.803 -0.119 0.000 0.843 69 Q CB -0.681 28.068 28.738 0.017 0.000 0.904 69 Q HN 0.351 nan 8.270 nan 0.000 0.420 70 V N 1.595 121.115 119.914 -0.656 0.000 2.233 70 V HA -0.281 3.861 4.120 0.037 0.000 0.247 70 V C 2.543 178.375 176.094 -0.436 0.000 1.050 70 V CA 1.737 63.459 62.300 -0.963 0.000 1.010 70 V CB -0.753 30.457 31.823 -1.021 0.000 0.637 70 V HN 0.276 nan 8.190 nan 0.000 0.444 71 L N -1.037 120.039 121.223 -0.245 0.000 2.042 71 L HA -0.215 4.147 4.340 0.037 0.000 0.210 71 L C 2.507 179.311 176.870 -0.110 0.000 1.076 71 L CA 1.353 56.126 54.840 -0.112 0.000 0.749 71 L CB -0.502 41.488 42.059 -0.115 0.000 0.893 71 L HN 0.309 nan 8.230 nan 0.000 0.432 72 M N -0.897 118.635 119.600 -0.114 0.000 2.557 72 M HA -0.026 4.476 4.480 0.037 0.000 0.259 72 M C 2.074 178.326 176.300 -0.079 0.000 1.086 72 M CA 0.971 56.229 55.300 -0.069 0.000 1.096 72 M CB -1.030 31.546 32.600 -0.039 0.000 1.424 72 M HN 0.249 nan 8.290 nan 0.000 0.488 73 A N -0.828 121.905 122.820 -0.145 0.000 2.275 73 A HA 0.467 4.809 4.320 0.037 0.000 0.212 73 A C 1.677 179.072 177.584 -0.314 0.000 1.201 73 A CA 0.851 52.811 52.037 -0.128 0.000 0.843 73 A CB -0.377 18.606 19.000 -0.029 0.000 0.873 73 A HN 0.573 nan 8.150 nan 0.000 0.492 74 G N -1.032 107.601 108.800 -0.277 0.000 2.176 74 G HA2 -0.192 3.790 3.960 0.037 0.000 0.232 74 G HA3 -0.192 3.790 3.960 0.037 0.000 0.232 74 G C -0.026 174.703 174.900 -0.286 0.000 0.986 74 G CA 0.147 45.086 45.100 -0.269 0.000 0.643 74 G HN 0.642 nan 8.290 nan 0.000 0.522 75 H N 0.259 119.341 119.070 0.019 0.000 2.914 75 H HA 0.441 5.019 4.556 0.036 0.000 0.264 75 H C 1.428 176.896 175.328 0.234 0.000 1.433 75 H CA -0.236 55.889 56.048 0.130 0.000 1.342 75 H CB 1.009 30.841 29.762 0.116 0.000 1.582 75 H HN 0.202 nan 8.280 nan 0.000 0.525 76 R N 1.505 122.114 120.500 0.181 0.000 2.307 76 R HA -0.030 4.332 4.340 0.037 0.000 0.199 76 R C -0.036 176.237 176.300 -0.046 0.000 1.000 76 R CA 0.384 56.540 56.100 0.093 0.000 1.023 76 R CB 0.356 30.689 30.300 0.055 0.000 0.908 76 R HN 0.673 nan 8.270 nan 0.000 0.473 77 S N -5.030 110.626 115.700 -0.074 0.000 2.669 77 S HA 0.445 4.937 4.470 0.037 0.000 0.266 77 S C 0.346 174.853 174.600 -0.155 0.000 1.149 77 S CA -0.557 57.430 58.200 -0.356 0.000 0.842 77 S CB 0.492 63.565 63.200 -0.212 0.000 1.160 77 S HN 0.285 nan 8.310 nan 0.000 0.487 78 G N -0.470 108.230 108.800 -0.166 0.000 2.160 78 G HA2 -0.196 3.786 3.960 0.037 0.000 0.251 78 G HA3 -0.196 3.786 3.960 0.037 0.000 0.251 78 G C -0.109 174.923 174.900 0.220 0.000 1.008 78 G CA 0.220 45.343 45.100 0.039 0.000 0.724 78 G HN 0.833 nan 8.290 nan 0.000 0.514 79 W N 0.327 121.657 121.300 0.049 0.000 2.193 79 W HA 0.481 5.163 4.660 0.037 0.000 0.338 79 W C 1.272 178.009 176.519 0.362 0.000 1.310 79 W CA -0.468 56.959 57.345 0.136 0.000 1.243 79 W CB 0.302 29.776 29.460 0.023 0.000 1.165 79 W HN 0.140 nan 8.180 nan 0.000 0.566 80 K N 1.362 122.084 120.400 0.537 0.000 2.168 80 K HA 0.127 4.469 4.320 0.037 0.000 0.201 80 K C 0.401 177.106 176.600 0.174 0.000 1.049 80 K CA 0.772 57.262 56.287 0.338 0.000 0.974 80 K CB 0.473 33.075 32.500 0.170 0.000 0.792 80 K HN 0.347 nan 8.250 nan 0.000 0.463 81 C N 0.031 119.418 119.300 0.145 0.000 3.307 81 C HA 0.577 5.059 4.460 0.037 0.000 0.333 81 C C -1.956 173.009 174.990 -0.042 0.000 1.291 81 C CA -0.940 57.925 59.018 -0.256 0.000 1.273 81 C CB 1.367 29.023 27.740 -0.140 0.000 1.580 81 C HN 0.375 nan 8.230 nan 0.000 0.481 82 M N 4.159 123.663 119.600 -0.159 0.000 2.327 82 M HA 0.756 5.258 4.480 0.037 0.000 0.298 82 M C -1.814 174.489 176.300 0.006 0.000 1.065 82 M CA -0.382 54.960 55.300 0.070 0.000 0.916 82 M CB 1.808 34.588 32.600 0.300 0.000 1.630 82 M HN 0.548 nan 8.290 nan 0.000 0.442 83 V N 6.107 126.033 119.914 0.021 0.000 2.495 83 V HA 0.580 4.722 4.120 0.037 0.000 0.298 83 V C -0.558 175.548 176.094 0.020 0.000 1.031 83 V CA -0.520 61.785 62.300 0.008 0.000 0.871 83 V CB 1.868 33.688 31.823 -0.005 0.000 0.988 83 V HN 0.776 nan 8.190 nan 0.000 0.432 84 I N 4.905 125.489 120.570 0.023 0.000 2.465 84 I HA 0.639 4.831 4.170 0.037 0.000 0.291 84 I C -0.423 175.704 176.117 0.017 0.000 1.014 84 I CA -0.472 60.844 61.300 0.027 0.000 1.093 84 I CB 1.890 39.920 38.000 0.050 0.000 1.267 84 I HN 0.789 nan 8.210 nan 0.000 0.431 85 C N 3.142 122.442 119.300 -0.000 0.000 2.535 85 C HA 0.975 5.457 4.460 0.037 0.000 0.319 85 C C 0.091 175.050 174.990 -0.052 0.000 1.171 85 C CA -0.290 58.719 59.018 -0.014 0.000 1.394 85 C CB 0.567 28.292 27.740 -0.025 0.000 1.990 85 C HN 0.952 nan 8.230 nan 0.000 0.466 86 G N 1.805 110.572 108.800 -0.055 0.000 2.788 86 G HA2 0.537 4.519 3.960 0.037 0.000 0.293 86 G HA3 0.537 4.519 3.960 0.037 0.000 0.293 86 G C -0.118 174.638 174.900 -0.240 0.000 1.305 86 G CA -0.329 44.649 45.100 -0.204 0.000 1.005 86 G HN 0.668 nan 8.290 nan 0.000 0.496 87 D N -0.284 119.782 120.400 -0.557 0.000 2.312 87 D HA -0.012 4.650 4.640 0.037 0.000 0.211 87 D C 1.538 177.868 176.300 0.051 0.000 0.964 87 D CA 0.613 54.449 54.000 -0.274 0.000 0.877 87 D CB 0.199 40.774 40.800 -0.375 0.000 0.924 87 D HN 0.204 nan 8.370 nan 0.000 0.515 88 S N 0.535 116.405 115.700 0.284 0.000 2.509 88 S HA -0.019 4.473 4.470 0.037 0.000 0.287 88 S C 1.153 175.830 174.600 0.128 0.000 1.248 88 S CA -0.141 58.233 58.200 0.290 0.000 1.089 88 S CB 0.545 63.938 63.200 0.322 0.000 0.900 88 S HN 0.085 nan 8.310 nan 0.000 0.496 89 E N 3.390 123.643 120.200 0.088 0.000 2.102 89 E HA -0.040 4.332 4.350 0.037 0.000 0.190 89 E C 0.538 177.164 176.600 0.043 0.000 0.971 89 E CA 0.686 57.116 56.400 0.050 0.000 0.821 89 E CB -0.071 29.651 29.700 0.036 0.000 0.777 89 E HN 0.677 nan 8.360 nan 0.000 0.460 90 D N 0.983 121.410 120.400 0.044 0.000 2.371 90 D HA -0.029 4.633 4.640 0.037 0.000 0.234 90 D C -0.009 176.310 176.300 0.032 0.000 1.049 90 D CA 0.558 54.578 54.000 0.032 0.000 0.907 90 D CB 0.027 40.842 40.800 0.026 0.000 0.891 90 D HN 0.224 nan 8.370 nan 0.000 0.531 91 Q N -2.217 117.608 119.800 0.043 0.000 2.736 91 Q HA 0.257 4.619 4.340 0.037 0.000 0.273 91 Q C -1.333 174.701 176.000 0.055 0.000 0.948 91 Q CA -0.863 54.964 55.803 0.040 0.000 0.854 91 Q CB 0.095 28.852 28.738 0.032 0.000 1.569 91 Q HN -0.087 nan 8.270 nan 0.000 0.405 92 C N 1.185 120.513 119.300 0.046 0.000 2.689 92 C HA 0.375 4.857 4.460 0.037 0.000 0.409 92 C C 0.557 175.591 174.990 0.073 0.000 1.293 92 C CA -0.407 58.642 59.018 0.053 0.000 2.136 92 C CB 0.252 28.014 27.740 0.038 0.000 2.719 92 C HN 0.542 nan 8.230 nan 0.000 0.644 93 V N 4.013 123.980 119.914 0.089 0.000 2.353 93 V HA 0.291 4.433 4.120 0.037 0.000 0.264 93 V C 0.527 176.674 176.094 0.088 0.000 1.049 93 V CA 0.134 62.505 62.300 0.119 0.000 0.896 93 V CB 0.658 32.579 31.823 0.163 0.000 1.025 93 V HN 1.052 nan 8.190 nan 0.000 0.475 94 S N 7.080 122.825 115.700 0.076 0.000 2.585 94 S HA 0.621 5.113 4.470 0.037 0.000 0.277 94 S C -2.214 172.432 174.600 0.076 0.000 1.241 94 S CA -1.342 56.899 58.200 0.068 0.000 1.041 94 S CB 1.362 64.594 63.200 0.053 0.000 0.987 94 S HN 0.596 nan 8.310 nan 0.000 0.512 95 P HA 0.179 nan 4.420 nan 0.000 0.271 95 P C 0.585 177.932 177.300 0.078 0.000 1.216 95 P CA -0.528 62.625 63.100 0.089 0.000 0.776 95 P CB 0.030 31.796 31.700 0.110 0.000 0.881 96 C N 0.872 120.216 119.300 0.072 0.000 2.639 96 C HA 0.446 4.928 4.460 0.037 0.000 0.360 96 C C 2.374 177.408 174.990 0.073 0.000 1.351 96 C CA 0.349 59.403 59.018 0.059 0.000 2.408 96 C CB -0.647 27.122 27.740 0.048 0.000 2.517 96 C HN 0.752 nan 8.230 nan 0.000 0.696 97 G N 0.638 109.476 108.800 0.064 0.000 2.450 97 G HA2 -0.114 3.868 3.960 0.037 0.000 0.220 97 G HA3 -0.114 3.868 3.960 0.037 0.000 0.220 97 G C 1.210 176.168 174.900 0.095 0.000 1.130 97 G CA 1.316 46.461 45.100 0.073 0.000 0.760 97 G HN 0.827 nan 8.290 nan 0.000 0.557 98 V N 0.518 120.488 119.914 0.093 0.000 2.295 98 V HA -0.231 3.911 4.120 0.037 0.000 0.246 98 V C 3.018 179.211 176.094 0.164 0.000 1.049 98 V CA 1.855 64.226 62.300 0.118 0.000 1.024 98 V CB -0.888 30.990 31.823 0.091 0.000 0.648 98 V HN 0.496 nan 8.190 nan 0.000 0.447 99 C N -0.111 119.271 119.300 0.137 0.000 2.440 99 C HA -0.090 4.392 4.460 0.037 0.000 0.278 99 C C 2.901 178.026 174.990 0.225 0.000 1.295 99 C CA 0.641 59.759 59.018 0.167 0.000 1.738 99 C CB -1.193 26.615 27.740 0.113 0.000 1.987 99 C HN 0.505 nan 8.230 nan 0.000 0.492 100 R N 0.559 121.165 120.500 0.176 0.000 2.091 100 R HA -0.193 4.169 4.340 0.037 0.000 0.238 100 R C 2.217 178.622 176.300 0.175 0.000 1.136 100 R CA 1.618 57.819 56.100 0.170 0.000 0.959 100 R CB -0.444 29.932 30.300 0.128 0.000 0.856 100 R HN 0.459 nan 8.270 nan 0.000 0.437 101 Q N 0.321 120.225 119.800 0.173 0.000 2.167 101 Q HA -0.123 4.239 4.340 0.037 0.000 0.202 101 Q C 1.599 177.700 176.000 0.168 0.000 0.970 101 Q CA 1.472 57.366 55.803 0.151 0.000 0.855 101 Q CB -0.226 28.603 28.738 0.151 0.000 0.911 101 Q HN 0.303 nan 8.270 nan 0.000 0.438 102 F N -0.265 119.758 119.950 0.122 0.000 2.098 102 F HA -0.057 4.493 4.527 0.038 0.000 0.294 102 F C 1.719 177.669 175.800 0.251 0.000 1.107 102 F CA 1.317 59.427 58.000 0.183 0.000 1.234 102 F CB -0.065 39.053 39.000 0.195 0.000 1.002 102 F HN 0.069 nan 8.300 nan 0.000 0.472 103 I N 0.314 121.174 120.570 0.483 0.000 2.208 103 I HA -0.371 3.821 4.170 0.037 0.000 0.245 103 I C 2.319 178.530 176.117 0.158 0.000 1.097 103 I CA 1.636 63.171 61.300 0.391 0.000 1.363 103 I CB -0.851 37.346 38.000 0.328 0.000 1.051 103 I HN 0.298 nan 8.210 nan 0.000 0.413 104 N N 1.267 120.016 118.700 0.081 0.000 2.348 104 N HA -0.253 4.509 4.740 0.037 0.000 0.185 104 N C 1.768 177.160 175.510 -0.196 0.000 1.019 104 N CA 1.345 54.374 53.050 -0.035 0.000 0.880 104 N CB 0.073 38.557 38.487 -0.005 0.000 0.965 104 N HN 0.390 nan 8.380 nan 0.000 0.437 105 E N -0.627 119.378 120.200 -0.324 0.000 2.274 105 E HA -0.053 4.319 4.350 0.037 0.000 0.194 105 E C 0.466 176.454 176.600 -1.019 0.000 0.996 105 E CA 1.132 57.082 56.400 -0.750 0.000 0.840 105 E CB -0.068 28.961 29.700 -1.118 0.000 0.772 105 E HN 0.438 nan 8.360 nan 0.000 0.491 106 F N -0.949 118.774 119.950 -0.379 0.000 2.746 106 F HA 0.235 4.784 4.527 0.036 0.000 0.320 106 F C 0.169 175.539 175.800 -0.715 0.000 1.097 106 F CA -0.448 57.200 58.000 -0.585 0.000 1.195 106 F CB 0.787 39.279 39.000 -0.847 0.000 1.056 106 F HN -0.136 nan 8.300 nan 0.000 0.562 107 V N -1.546 118.125 119.914 -0.406 0.000 3.046 107 V HA 0.823 4.965 4.120 0.037 0.000 0.316 107 V C 0.128 176.109 176.094 -0.188 0.000 1.104 107 V CA -1.551 60.500 62.300 -0.415 0.000 1.006 107 V CB 1.489 32.911 31.823 -0.667 0.000 1.058 107 V HN -0.050 nan 8.190 nan 0.000 0.440 108 V N 0.235 120.096 119.914 -0.088 0.000 3.003 108 V HA 0.437 4.579 4.120 0.037 0.000 0.305 108 V C 1.508 177.640 176.094 0.063 0.000 1.078 108 V CA -0.397 61.898 62.300 -0.009 0.000 1.083 108 V CB 0.339 32.177 31.823 0.025 0.000 1.039 108 V HN 0.901 nan 8.190 nan 0.000 0.481 109 K N 1.041 121.467 120.400 0.044 0.000 2.160 109 K HA -0.160 4.182 4.320 0.037 0.000 0.206 109 K C 1.220 177.879 176.600 0.099 0.000 1.047 109 K CA 2.005 58.329 56.287 0.062 0.000 0.930 109 K CB -0.301 32.219 32.500 0.033 0.000 0.720 109 K HN 0.878 nan 8.250 nan 0.000 0.450 110 D N -0.517 119.946 120.400 0.105 0.000 2.328 110 D HA -0.005 4.657 4.640 0.037 0.000 0.221 110 D C -0.062 176.324 176.300 0.143 0.000 1.072 110 D CA -0.167 53.893 54.000 0.100 0.000 0.850 110 D CB -0.253 40.588 40.800 0.067 0.000 0.922 110 D HN -0.004 nan 8.370 nan 0.000 0.516 111 F N 3.411 123.388 119.950 0.045 0.000 2.590 111 F HA 0.121 4.670 4.527 0.036 0.000 0.389 111 F C -2.063 173.782 175.800 0.075 0.000 1.049 111 F CA -2.181 55.862 58.000 0.072 0.000 1.199 111 F CB 0.416 39.473 39.000 0.095 0.000 1.058 111 F HN -0.079 nan 8.300 nan 0.000 0.556 112 P HA 0.252 nan 4.420 nan 0.000 0.287 112 P C -0.961 176.040 177.300 -0.498 0.000 1.281 112 P CA -0.099 62.774 63.100 -0.378 0.000 0.781 112 P CB 1.352 32.894 31.700 -0.263 0.000 0.903 113 I N 4.223 124.677 120.570 -0.194 0.000 2.382 113 I HA 0.176 4.368 4.170 0.037 0.000 0.285 113 I C -0.012 176.080 176.117 -0.043 0.000 1.007 113 I CA -0.738 60.512 61.300 -0.084 0.000 1.142 113 I CB 1.881 39.921 38.000 0.066 0.000 1.289 113 I HN 0.068 nan 8.210 nan 0.000 0.453 114 V N 7.415 127.302 119.914 -0.045 0.000 2.406 114 V HA 0.425 4.567 4.120 0.037 0.000 0.272 114 V C 0.200 176.296 176.094 0.003 0.000 1.043 114 V CA -0.397 61.889 62.300 -0.023 0.000 0.915 114 V CB 1.075 32.878 31.823 -0.033 0.000 0.988 114 V HN 0.608 nan 8.190 nan 0.000 0.466 115 M N 6.631 126.238 119.600 0.012 0.000 2.227 115 M HA 0.628 5.130 4.480 0.037 0.000 0.335 115 M C -0.900 175.412 176.300 0.020 0.000 1.053 115 M CA -0.102 55.213 55.300 0.025 0.000 0.973 115 M CB 1.588 34.209 32.600 0.035 0.000 1.623 115 M HN 0.415 nan 8.290 nan 0.000 0.434 116 L N 2.227 123.462 121.223 0.020 0.000 2.309 116 L HA 0.633 4.995 4.340 0.037 0.000 0.261 116 L C -0.151 176.734 176.870 0.024 0.000 1.021 116 L CA -1.230 53.620 54.840 0.016 0.000 0.823 116 L CB 1.711 43.772 42.059 0.004 0.000 1.366 116 L HN 0.721 nan 8.230 nan 0.000 0.423 117 N N -0.777 117.936 118.700 0.022 0.000 2.448 117 N HA 0.092 4.854 4.740 0.037 0.000 0.274 117 N C 0.825 176.342 175.510 0.011 0.000 1.239 117 N CA 0.039 53.108 53.050 0.030 0.000 0.982 117 N CB 0.939 39.445 38.487 0.032 0.000 1.199 117 N HN 0.702 nan 8.380 nan 0.000 0.576 118 S N -0.774 114.932 115.700 0.010 0.000 2.389 118 S HA -0.302 4.190 4.470 0.037 0.000 0.231 118 S C 1.705 176.293 174.600 -0.019 0.000 1.052 118 S CA 2.582 60.772 58.200 -0.018 0.000 1.053 118 S CB -1.497 61.697 63.200 -0.010 0.000 0.886 118 S HN 0.885 nan 8.310 nan 0.000 0.456 119 T N -2.957 111.592 114.554 -0.008 0.000 2.953 119 T HA 0.544 4.916 4.350 0.037 0.000 0.247 119 T C 1.719 176.413 174.700 -0.009 0.000 1.029 119 T CA 0.903 62.997 62.100 -0.010 0.000 1.144 119 T CB -0.222 68.643 68.868 -0.005 0.000 0.870 119 T HN 1.288 nan 8.240 nan 0.000 0.446 120 G N 0.219 109.017 108.800 -0.004 0.000 2.370 120 G HA2 -0.174 3.808 3.960 0.037 0.000 0.174 120 G HA3 -0.174 3.808 3.960 0.037 0.000 0.174 120 G C 1.019 175.919 174.900 -0.001 0.000 1.002 120 G CA 0.857 45.954 45.100 -0.004 0.000 0.730 120 G HN 0.616 nan 8.290 nan 0.000 0.497 121 S N 0.206 115.907 115.700 0.002 0.000 2.365 121 S HA 0.001 4.493 4.470 0.037 0.000 0.221 121 S C 1.475 176.078 174.600 0.005 0.000 1.037 121 S CA 1.603 59.805 58.200 0.003 0.000 1.060 121 S CB -0.121 63.082 63.200 0.005 0.000 0.974 121 S HN 0.613 nan 8.310 nan 0.000 0.427 122 R N 0.683 121.188 120.500 0.009 0.000 2.532 122 R HA 0.592 4.954 4.340 0.037 0.000 0.272 122 R C -0.491 175.815 176.300 0.010 0.000 1.032 122 R CA 0.017 56.123 56.100 0.010 0.000 1.089 122 R CB 1.523 31.833 30.300 0.015 0.000 1.098 122 R HN 0.525 nan 8.270 nan 0.000 0.526 123 S N 0.537 116.242 115.700 0.009 0.000 2.567 123 S HA 0.552 5.044 4.470 0.037 0.000 0.270 123 S C -1.341 173.264 174.600 0.008 0.000 1.152 123 S CA -1.195 57.010 58.200 0.008 0.000 0.835 123 S CB 2.234 65.436 63.200 0.002 0.000 1.115 123 S HN 0.575 nan 8.310 nan 0.000 0.459 124 K N 0.989 121.393 120.400 0.008 0.000 2.557 124 K HA 0.591 4.933 4.320 0.037 0.000 0.257 124 K C -1.843 174.759 176.600 0.003 0.000 0.933 124 K CA -0.787 55.505 56.287 0.008 0.000 0.820 124 K CB 2.510 35.018 32.500 0.014 0.000 1.330 124 K HN 0.525 nan 8.250 nan 0.000 0.432 125 V N 3.849 123.762 119.914 -0.002 0.000 2.417 125 V HA 0.566 4.708 4.120 0.037 0.000 0.291 125 V C -0.353 175.739 176.094 -0.003 0.000 1.024 125 V CA -0.539 61.754 62.300 -0.011 0.000 0.861 125 V CB 1.349 33.160 31.823 -0.021 0.000 0.985 125 V HN 0.735 nan 8.190 nan 0.000 0.436 126 M N 3.143 122.743 119.600 -0.001 0.000 2.531 126 M HA 0.501 5.003 4.480 0.037 0.000 0.286 126 M C -0.176 176.134 176.300 0.017 0.000 1.232 126 M CA -0.492 54.817 55.300 0.015 0.000 0.877 126 M CB 3.081 35.699 32.600 0.030 0.000 1.726 126 M HN 0.774 nan 8.290 nan 0.000 0.463 127 T N -1.504 113.071 114.554 0.034 0.000 2.902 127 T HA 0.373 4.745 4.350 0.037 0.000 0.280 127 T C 0.672 175.435 174.700 0.105 0.000 0.992 127 T CA -0.785 61.350 62.100 0.059 0.000 1.015 127 T CB 1.190 70.092 68.868 0.057 0.000 1.044 127 T HN 0.764 nan 8.240 nan 0.000 0.520 128 M N 1.849 121.553 119.600 0.172 0.000 2.149 128 M HA 0.090 4.592 4.480 0.037 0.000 0.261 128 M C 2.169 178.536 176.300 0.112 0.000 1.064 128 M CA 2.375 57.785 55.300 0.184 0.000 1.102 128 M CB -1.282 31.458 32.600 0.234 0.000 1.369 128 M HN 0.883 nan 8.290 nan 0.000 0.408 129 G N -0.756 108.098 108.800 0.090 0.000 2.422 129 G HA2 -0.192 3.790 3.960 0.037 0.000 0.218 129 G HA3 -0.192 3.790 3.960 0.037 0.000 0.218 129 G C 1.368 176.300 174.900 0.054 0.000 1.146 129 G CA 0.993 46.130 45.100 0.061 0.000 0.769 129 G HN 0.643 nan 8.290 nan 0.000 0.547 130 E N -0.084 120.149 120.200 0.055 0.000 2.158 130 E HA 0.094 4.466 4.350 0.037 0.000 0.191 130 E C 2.411 179.041 176.600 0.051 0.000 0.982 130 E CA 0.170 56.598 56.400 0.046 0.000 0.823 130 E CB -0.095 29.629 29.700 0.040 0.000 0.766 130 E HN 0.355 nan 8.360 nan 0.000 0.468 131 L N 0.171 121.433 121.223 0.065 0.000 2.313 131 L HA -0.001 4.361 4.340 0.037 0.000 0.214 131 L C 0.604 177.516 176.870 0.069 0.000 1.119 131 L CA 0.322 55.204 54.840 0.070 0.000 0.809 131 L CB 0.376 42.489 42.059 0.091 0.000 0.933 131 L HN 0.096 nan 8.230 nan 0.000 0.449 132 L N 0.218 121.482 121.223 0.069 0.000 2.457 132 L HA 0.446 4.808 4.340 0.037 0.000 0.259 132 L C -2.602 174.300 176.870 0.054 0.000 1.377 132 L CA -1.395 53.484 54.840 0.065 0.000 0.887 132 L CB 0.862 42.967 42.059 0.076 0.000 1.085 132 L HN -0.237 nan 8.230 nan 0.000 0.509 133 P HA 0.288 nan 4.420 nan 0.000 0.274 133 P C 0.313 177.638 177.300 0.040 0.000 1.246 133 P CA -0.275 62.848 63.100 0.038 0.000 0.795 133 P CB 0.464 32.184 31.700 0.033 0.000 1.006 134 M N -2.335 117.286 119.600 0.035 0.000 2.333 134 M HA -0.244 4.258 4.480 0.037 0.000 0.199 134 M C -0.089 176.247 176.300 0.061 0.000 0.376 134 M CA 0.520 55.845 55.300 0.041 0.000 0.440 134 M CB -2.352 30.272 32.600 0.040 0.000 1.506 134 M HN 0.475 nan 8.290 nan 0.000 0.889 135 A N 0.455 123.306 122.820 0.052 0.000 2.546 135 A HA 0.231 4.573 4.320 0.037 0.000 0.243 135 A C 0.069 177.707 177.584 0.089 0.000 1.063 135 A CA -0.006 52.072 52.037 0.068 0.000 0.757 135 A CB -0.078 18.941 19.000 0.031 0.000 0.991 135 A HN 0.436 nan 8.150 nan 0.000 0.503 136 F N 4.033 123.969 119.950 -0.024 0.000 2.619 136 F HA 0.500 5.049 4.527 0.036 0.000 0.350 136 F C 0.754 176.522 175.800 -0.054 0.000 1.259 136 F CA 0.048 58.028 58.000 -0.033 0.000 1.204 136 F CB -0.380 38.605 39.000 -0.024 0.000 1.556 136 F HN 0.574 nan 8.300 nan 0.000 0.650 137 G N 4.424 113.046 108.800 -0.296 0.000 3.013 137 G HA2 0.403 4.385 3.960 0.037 0.000 0.278 137 G HA3 0.403 4.385 3.960 0.037 0.000 0.278 137 G C -1.814 172.849 174.900 -0.395 0.000 1.353 137 G CA -1.385 43.521 45.100 -0.323 0.000 1.043 137 G HN 0.255 nan 8.290 nan 0.000 0.523 138 P HA -0.087 nan 4.420 nan 0.000 0.217 138 P C 1.227 178.379 177.300 -0.246 0.000 1.158 138 P CA 0.989 63.905 63.100 -0.306 0.000 0.887 138 P CB 0.080 31.602 31.700 -0.297 0.000 0.792 139 S N 0.000 115.576 115.700 -0.206 0.000 2.498 139 S HA 0.000 4.492 4.470 0.037 0.000 0.327 139 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 139 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517