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 3mxq_1_C DATA FIRST_RESID -4 DATA SEQUENCE FQSNAXAKSR LLLSELLDQL SFALCIVRND YVIVKVNEYF ESRVIFDGET DATA SEQUENCE XQGKNILELF PESADYLKRK IDTALVIESS SFSSWEQKPH LLPFKXXXXX DATA SEQUENCE XXXXXQXYQN LEVIPIHSED GTIEHVCLCV YDVTI 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 -4 F HA 0.000 nan 4.527 nan 0.000 0.279 -4 F C 0.000 175.802 175.800 0.003 0.000 0.967 -4 F CA 0.000 58.002 58.000 0.003 0.000 1.383 -4 F CB 0.000 39.001 39.000 0.002 0.000 1.145 -3 Q N 0.550 120.351 119.800 0.003 0.000 2.230 -3 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 -3 Q C 2.150 178.152 176.000 0.004 0.000 0.963 -3 Q CA 2.303 58.108 55.803 0.003 0.000 0.866 -3 Q CB -1.176 27.564 28.738 0.003 0.000 0.931 -3 Q HN 0.974 nan 8.270 nan 0.000 0.452 -2 S N 1.349 117.051 115.700 0.003 0.000 2.348 -2 S HA -0.160 4.310 4.470 0.000 0.000 0.221 -2 S C 1.925 176.528 174.600 0.004 0.000 1.033 -2 S CA 1.361 59.563 58.200 0.004 0.000 1.010 -2 S CB -0.242 62.960 63.200 0.003 0.000 0.891 -2 S HN 0.801 nan 8.310 nan 0.000 0.442 -1 N N 1.721 120.424 118.700 0.004 0.000 2.289 -1 N HA 0.095 4.836 4.740 0.000 0.000 0.184 -1 N C 0.654 176.166 175.510 0.004 0.000 1.016 -1 N CA 0.767 53.819 53.050 0.004 0.000 0.872 -1 N CB -0.511 37.978 38.487 0.003 0.000 0.973 -1 N HN 0.423 nan 8.380 nan 0.000 0.433 3 K N 1.251 121.655 120.400 0.007 0.000 2.147 3 K HA -0.012 4.308 4.320 0.000 0.000 0.205 3 K C 2.117 178.722 176.600 0.008 0.000 1.049 3 K CA 1.728 58.019 56.287 0.007 0.000 0.936 3 K CB -0.324 32.179 32.500 0.006 0.000 0.722 3 K HN 0.474 nan 8.250 nan 0.000 0.446 4 S N 0.098 115.803 115.700 0.009 0.000 2.355 4 S HA -0.091 4.379 4.470 0.000 0.000 0.222 4 S C 1.863 176.470 174.600 0.012 0.000 1.031 4 S CA 0.898 59.104 58.200 0.010 0.000 0.993 4 S CB -0.009 63.197 63.200 0.010 0.000 0.859 4 S HN 0.172 nan 8.310 nan 0.000 0.453 5 R N 0.514 121.020 120.500 0.011 0.000 2.092 5 R HA 0.067 4.408 4.340 0.000 0.000 0.231 5 R C 2.139 178.448 176.300 0.014 0.000 1.119 5 R CA 0.547 56.655 56.100 0.013 0.000 0.970 5 R CB -1.285 29.022 30.300 0.012 0.000 0.864 5 R HN 0.370 nan 8.270 nan 0.000 0.440 6 L N 1.066 122.296 121.223 0.012 0.000 2.046 6 L HA -0.122 4.219 4.340 0.000 0.000 0.208 6 L C 2.154 179.032 176.870 0.013 0.000 1.077 6 L CA 1.372 56.219 54.840 0.011 0.000 0.747 6 L CB -1.015 41.049 42.059 0.009 0.000 0.896 6 L HN 0.099 nan 8.230 nan 0.000 0.432 7 L N -1.117 120.114 121.223 0.013 0.000 2.027 7 L HA -0.143 4.197 4.340 0.000 0.000 0.206 7 L C 2.339 179.219 176.870 0.017 0.000 1.074 7 L CA 1.567 56.416 54.840 0.013 0.000 0.745 7 L CB -1.078 40.988 42.059 0.012 0.000 0.898 7 L HN 0.272 nan 8.230 nan 0.000 0.433 8 L N -0.651 120.583 121.223 0.019 0.000 2.013 8 L HA -0.220 4.121 4.340 0.000 0.000 0.212 8 L C 2.728 179.615 176.870 0.028 0.000 1.073 8 L CA 2.288 57.143 54.840 0.024 0.000 0.753 8 L CB -1.404 40.669 42.059 0.024 0.000 0.890 8 L HN 0.511 nan 8.230 nan 0.000 0.432 9 S N -1.215 114.500 115.700 0.026 0.000 2.383 9 S HA -0.254 4.217 4.470 0.000 0.000 0.229 9 S C 2.006 176.622 174.600 0.026 0.000 1.030 9 S CA 1.739 59.956 58.200 0.028 0.000 1.002 9 S CB -0.262 62.952 63.200 0.023 0.000 0.829 9 S HN 0.635 nan 8.310 nan 0.000 0.467 10 E N -0.005 120.207 120.200 0.020 0.000 2.170 10 E HA 0.119 4.470 4.350 0.000 0.000 0.191 10 E C 1.987 178.597 176.600 0.017 0.000 0.981 10 E CA 0.551 56.961 56.400 0.015 0.000 0.830 10 E CB -0.046 29.661 29.700 0.012 0.000 0.775 10 E HN 0.506 nan 8.360 nan 0.000 0.470 11 L N 0.191 121.427 121.223 0.022 0.000 2.056 11 L HA -0.159 4.181 4.340 0.000 0.000 0.207 11 L C 2.217 179.106 176.870 0.031 0.000 1.078 11 L CA 0.863 55.718 54.840 0.026 0.000 0.749 11 L CB -0.349 41.728 42.059 0.029 0.000 0.901 11 L HN 0.205 nan 8.230 nan 0.000 0.433 12 L N -0.554 120.692 121.223 0.038 0.000 2.131 12 L HA -0.207 4.134 4.340 0.000 0.000 0.210 12 L C 2.006 178.884 176.870 0.012 0.000 1.092 12 L CA 1.027 55.896 54.840 0.048 0.000 0.759 12 L CB -0.655 41.450 42.059 0.076 0.000 0.903 12 L HN 0.239 nan 8.230 nan 0.000 0.435 13 D N -0.272 120.134 120.400 0.010 0.000 2.117 13 D HA -0.186 4.454 4.640 0.000 0.000 0.198 13 D C 2.312 178.591 176.300 -0.034 0.000 0.982 13 D CA 1.038 55.029 54.000 -0.016 0.000 0.828 13 D CB -0.006 40.795 40.800 0.002 0.000 0.967 13 D HN 0.288 nan 8.370 nan 0.000 0.464 14 Q N -0.595 119.201 119.800 -0.007 0.000 2.245 14 Q HA 0.087 4.427 4.340 0.000 0.000 0.201 14 Q C 1.713 177.728 176.000 0.025 0.000 0.955 14 Q CA 0.479 56.284 55.803 0.004 0.000 0.870 14 Q CB 0.216 28.959 28.738 0.010 0.000 0.945 14 Q HN 0.293 nan 8.270 nan 0.000 0.461 15 L N 0.532 121.776 121.223 0.035 0.000 2.558 15 L HA 0.078 4.419 4.340 0.000 0.000 0.225 15 L C 0.728 177.671 176.870 0.122 0.000 1.128 15 L CA -0.378 54.520 54.840 0.097 0.000 0.868 15 L CB 0.176 42.301 42.059 0.110 0.000 1.006 15 L HN 0.032 nan 8.230 nan 0.000 0.454 16 S N 0.941 116.580 115.700 -0.102 0.000 2.576 16 S HA 0.441 4.912 4.470 0.000 0.000 0.276 16 S C -0.379 174.080 174.600 -0.237 0.000 1.339 16 S CA -0.594 57.306 58.200 -0.500 0.000 1.039 16 S CB 0.628 63.105 63.200 -1.205 0.000 0.902 16 S HN 0.206 nan 8.310 nan 0.000 0.516 17 F N -1.772 117.917 119.950 -0.435 0.000 2.686 17 F HA 0.842 5.369 4.527 0.000 0.000 0.311 17 F C -0.595 175.161 175.800 -0.074 0.000 1.128 17 F CA -1.594 56.243 58.000 -0.272 0.000 0.946 17 F CB 0.837 39.580 39.000 -0.429 0.000 1.336 17 F HN 0.766 nan 8.300 nan 0.000 0.457 18 A N 2.112 124.967 122.820 0.059 0.000 2.327 18 A HA 0.759 5.080 4.320 0.000 0.000 0.283 18 A C -1.308 176.417 177.584 0.234 0.000 1.127 18 A CA -0.637 51.507 52.037 0.179 0.000 0.810 18 A CB 0.953 20.101 19.000 0.247 0.000 1.066 18 A HN 1.159 nan 8.150 nan 0.000 0.492 19 L N 2.391 123.719 121.223 0.175 0.000 2.455 19 L HA 0.701 5.042 4.340 0.000 0.000 0.264 19 L C -1.198 175.639 176.870 -0.054 0.000 0.968 19 L CA -0.386 54.523 54.840 0.115 0.000 0.827 19 L CB 1.781 43.883 42.059 0.072 0.000 1.317 19 L HN 0.919 nan 8.230 nan 0.000 0.407 20 C N 5.938 125.187 119.300 -0.086 0.000 2.783 20 C HA 0.704 5.165 4.460 0.000 0.000 0.312 20 C C -1.265 173.685 174.990 -0.067 0.000 1.182 20 C CA -0.592 58.284 59.018 -0.237 0.000 1.432 20 C CB 1.473 28.916 27.740 -0.494 0.000 1.933 20 C HN 0.696 nan 8.230 nan 0.000 0.473 21 I N 6.203 126.744 120.570 -0.048 0.000 2.433 21 I HA 0.600 4.771 4.170 0.000 0.000 0.292 21 I C 0.098 176.241 176.117 0.044 0.000 1.001 21 I CA -0.300 61.016 61.300 0.027 0.000 1.119 21 I CB 1.433 39.458 38.000 0.042 0.000 1.289 21 I HN 0.667 nan 8.210 nan 0.000 0.438 22 V N 3.921 123.873 119.914 0.063 0.000 2.914 22 V HA 0.669 4.789 4.120 0.000 0.000 0.314 22 V C 0.111 176.181 176.094 -0.041 0.000 1.084 22 V CA -1.069 61.252 62.300 0.035 0.000 0.963 22 V CB 2.191 34.051 31.823 0.062 0.000 1.025 22 V HN 0.731 nan 8.190 nan 0.000 0.432 23 R N 1.683 122.097 120.500 -0.144 0.000 2.747 23 R HA 0.335 4.675 4.340 0.000 0.000 0.278 23 R C 1.305 177.407 176.300 -0.329 0.000 1.153 23 R CA -0.065 55.834 56.100 -0.336 0.000 1.206 23 R CB 0.096 30.215 30.300 -0.300 0.000 1.161 23 R HN 0.879 nan 8.270 nan 0.000 0.589 24 N N 1.204 119.684 118.700 -0.367 0.000 2.137 24 N HA -0.159 4.582 4.740 0.000 0.000 0.190 24 N C 0.307 175.423 175.510 -0.657 0.000 1.017 24 N CA 1.452 54.250 53.050 -0.420 0.000 0.859 24 N CB -0.180 38.130 38.487 -0.294 0.000 1.002 24 N HN 0.492 nan 8.380 nan 0.000 0.428 25 D N -0.755 119.373 120.400 -0.453 0.000 2.328 25 D HA -0.022 4.618 4.640 0.000 0.000 0.226 25 D C -0.109 176.071 176.300 -0.199 0.000 1.066 25 D CA -0.145 53.649 54.000 -0.343 0.000 0.861 25 D CB -0.283 40.443 40.800 -0.124 0.000 0.912 25 D HN 0.294 nan 8.370 nan 0.000 0.521 26 Y N -1.483 118.793 120.300 -0.039 0.000 4.729 26 Y HA -0.241 4.309 4.550 0.000 0.000 0.239 26 Y C 0.173 176.065 175.900 -0.012 0.000 1.043 26 Y CA -0.144 57.947 58.100 -0.015 0.000 2.045 26 Y CB -2.507 35.956 38.460 0.004 0.000 1.599 26 Y HN -0.083 nan 8.280 nan 0.000 0.655 27 V N 2.777 122.710 119.914 0.033 0.000 2.508 27 V HA 0.107 4.227 4.120 0.000 0.000 0.281 27 V C 1.048 177.150 176.094 0.013 0.000 1.041 27 V CA -0.637 61.672 62.300 0.015 0.000 1.016 27 V CB 0.803 32.610 31.823 -0.026 0.000 0.984 27 V HN 0.194 nan 8.190 nan 0.000 0.478 28 I N 5.474 126.058 120.570 0.023 0.000 2.598 28 I HA 0.033 4.203 4.170 0.000 0.000 0.284 28 I C 1.109 177.231 176.117 0.008 0.000 1.140 28 I CA 0.348 61.655 61.300 0.012 0.000 1.420 28 I CB 1.074 39.077 38.000 0.005 0.000 1.387 28 I HN 0.654 nan 8.210 nan 0.000 0.553 29 V N 2.626 122.554 119.914 0.023 0.000 3.570 29 V HA 0.327 4.447 4.120 0.000 0.000 0.257 29 V C 0.266 176.367 176.094 0.012 0.000 1.272 29 V CA 0.400 62.721 62.300 0.035 0.000 1.079 29 V CB 0.068 31.950 31.823 0.099 0.000 0.829 29 V HN 0.771 nan 8.190 nan 0.000 0.454 30 K N -0.511 119.883 120.400 -0.010 0.000 2.551 30 K HA 0.764 5.084 4.320 0.000 0.000 0.269 30 K C -1.973 174.578 176.600 -0.082 0.000 0.949 30 K CA -0.385 55.883 56.287 -0.032 0.000 0.849 30 K CB 2.848 35.334 32.500 -0.023 0.000 1.411 30 K HN -0.038 nan 8.250 nan 0.000 0.432 31 V N 3.009 122.875 119.914 -0.080 0.000 3.000 31 V HA 0.441 4.561 4.120 0.000 0.000 0.300 31 V C -1.403 174.660 176.094 -0.051 0.000 1.251 31 V CA -0.840 61.382 62.300 -0.130 0.000 0.972 31 V CB 2.245 33.992 31.823 -0.126 0.000 1.065 31 V HN 1.053 nan 8.190 nan 0.000 0.431 32 N N 2.505 121.190 118.700 -0.025 0.000 2.476 32 N HA 0.342 5.083 4.740 0.000 0.000 0.276 32 N C 0.622 176.113 175.510 -0.032 0.000 1.204 32 N CA -0.456 52.570 53.050 -0.039 0.000 0.974 32 N CB 1.000 39.437 38.487 -0.084 0.000 1.204 32 N HN 0.657 nan 8.380 nan 0.000 0.543 33 E N -0.630 119.464 120.200 -0.177 0.000 2.097 33 E HA -0.225 4.126 4.350 0.000 0.000 0.196 33 E C 0.891 177.340 176.600 -0.251 0.000 1.000 33 E CA 1.649 57.892 56.400 -0.261 0.000 0.804 33 E CB -0.359 29.081 29.700 -0.433 0.000 0.740 33 E HN 0.572 nan 8.360 nan 0.000 0.454 34 Y N -0.744 119.535 120.300 -0.034 0.000 2.293 34 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 34 Y C 1.987 177.880 175.900 -0.012 0.000 1.137 34 Y CA 0.876 58.948 58.100 -0.047 0.000 1.202 34 Y CB -0.473 37.924 38.460 -0.104 0.000 0.990 34 Y HN 0.076 nan 8.280 nan 0.000 0.537 35 F N 0.839 120.812 119.950 0.038 0.000 2.084 35 F HA -0.172 4.355 4.527 0.000 0.000 0.296 35 F C 2.332 178.149 175.800 0.029 0.000 1.111 35 F CA 1.692 59.708 58.000 0.026 0.000 1.224 35 F CB -0.292 38.728 39.000 0.033 0.000 0.991 35 F HN -0.019 nan 8.300 nan 0.000 0.471 36 E N -0.334 120.025 120.200 0.266 0.000 2.114 36 E HA -0.273 4.078 4.350 0.000 0.000 0.199 36 E C 2.085 178.715 176.600 0.051 0.000 1.008 36 E CA 1.744 58.246 56.400 0.169 0.000 0.810 36 E CB -0.244 29.515 29.700 0.099 0.000 0.739 36 E HN 0.455 nan 8.360 nan 0.000 0.456 37 S N -0.492 115.211 115.700 0.005 0.000 2.603 37 S HA 0.053 4.523 4.470 0.000 0.000 0.220 37 S C 1.404 175.967 174.600 -0.061 0.000 0.967 37 S CA 0.117 58.303 58.200 -0.023 0.000 0.920 37 S CB 0.212 63.403 63.200 -0.015 0.000 0.773 37 S HN 0.132 nan 8.310 nan 0.000 0.529 38 R N 0.642 121.071 120.500 -0.119 0.000 2.535 38 R HA 0.329 4.669 4.340 0.000 0.000 0.323 38 R C -0.304 175.842 176.300 -0.257 0.000 0.979 38 R CA 0.092 56.076 56.100 -0.193 0.000 1.120 38 R CB 1.384 31.541 30.300 -0.238 0.000 1.306 38 R HN 0.473 nan 8.270 nan 0.000 0.540 39 V N -2.300 117.492 119.914 -0.203 0.000 3.001 39 V HA 0.391 4.511 4.120 0.000 0.000 0.314 39 V C 1.284 177.237 176.094 -0.235 0.000 1.099 39 V CA -1.013 61.172 62.300 -0.192 0.000 0.989 39 V CB 1.667 33.488 31.823 -0.004 0.000 1.040 39 V HN 0.083 nan 8.190 nan 0.000 0.434 40 I N -1.036 119.250 120.570 -0.473 0.000 2.756 40 I HA 0.087 4.257 4.170 0.000 0.000 0.262 40 I C 0.501 176.393 176.117 -0.376 0.000 1.225 40 I CA 0.956 61.967 61.300 -0.482 0.000 1.472 40 I CB -0.794 36.854 38.000 -0.587 0.000 1.094 40 I HN 0.457 nan 8.210 nan 0.000 0.454 41 F N 2.620 122.619 119.950 0.080 0.000 2.399 41 F HA 0.319 4.846 4.527 0.000 0.000 0.328 41 F C 0.763 176.609 175.800 0.078 0.000 1.084 41 F CA -1.415 56.627 58.000 0.069 0.000 1.053 41 F CB 0.551 39.594 39.000 0.071 0.000 1.209 41 F HN -0.003 nan 8.300 nan 0.000 0.502 42 D N 0.662 121.216 120.400 0.256 0.000 2.329 42 D HA 0.132 4.772 4.640 0.000 0.000 0.246 42 D C 0.992 177.392 176.300 0.167 0.000 1.111 42 D CA -0.407 53.688 54.000 0.158 0.000 0.941 42 D CB 1.401 42.262 40.800 0.101 0.000 1.169 42 D HN 0.714 nan 8.370 nan 0.000 0.441 43 G N 0.397 109.271 108.800 0.123 0.000 2.471 43 G HA2 -0.253 3.708 3.960 0.000 0.000 0.219 43 G HA3 -0.253 3.708 3.960 0.000 0.000 0.219 43 G C 1.290 176.225 174.900 0.059 0.000 1.125 43 G CA 0.500 45.658 45.100 0.098 0.000 0.775 43 G HN 0.457 nan 8.290 nan 0.000 0.548 44 E N 0.392 120.622 120.200 0.049 0.000 2.047 44 E HA 0.016 4.366 4.350 0.000 0.000 0.191 44 E C 2.163 178.772 176.600 0.015 0.000 0.987 44 E CA 1.107 57.523 56.400 0.026 0.000 0.799 44 E CB -0.292 29.422 29.700 0.022 0.000 0.752 44 E HN 0.507 nan 8.360 nan 0.000 0.449 48 G N 1.941 110.731 108.800 -0.017 0.000 2.155 48 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 48 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 48 G C 0.112 174.993 174.900 -0.033 0.000 0.983 48 G CA 0.906 45.993 45.100 -0.021 0.000 0.676 48 G HN 0.291 nan 8.290 nan 0.000 0.528 49 K N 0.058 120.432 120.400 -0.043 0.000 2.095 49 K HA 0.546 4.867 4.320 0.000 0.000 0.252 49 K C 0.174 176.759 176.600 -0.026 0.000 0.977 49 K CA -0.933 55.317 56.287 -0.063 0.000 0.900 49 K CB 0.654 33.076 32.500 -0.129 0.000 1.060 49 K HN 0.151 nan 8.250 nan 0.000 0.449 50 N N 2.276 120.964 118.700 -0.019 0.000 2.422 50 N HA 0.048 4.788 4.740 0.000 0.000 0.264 50 N C 0.682 176.215 175.510 0.038 0.000 1.063 50 N CA 0.137 53.210 53.050 0.039 0.000 0.959 50 N CB 0.379 38.892 38.487 0.044 0.000 1.087 50 N HN 0.712 nan 8.380 nan 0.000 0.483 51 I N 3.889 124.530 120.570 0.118 0.000 2.335 51 I HA -0.250 3.920 4.170 0.000 0.000 0.251 51 I C 1.416 177.649 176.117 0.193 0.000 1.129 51 I CA 1.052 62.473 61.300 0.201 0.000 1.402 51 I CB 0.233 38.403 38.000 0.283 0.000 1.069 51 I HN 0.608 nan 8.210 nan 0.000 0.424 52 L N -0.073 121.201 121.223 0.086 0.000 2.072 52 L HA -0.189 4.151 4.340 0.000 0.000 0.205 52 L C 2.366 179.255 176.870 0.031 0.000 1.079 52 L CA 1.318 56.176 54.840 0.031 0.000 0.752 52 L CB -0.698 41.290 42.059 -0.118 0.000 0.906 52 L HN 0.158 nan 8.230 nan 0.000 0.436 53 E N 0.324 120.520 120.200 -0.008 0.000 2.077 53 E HA -0.179 4.172 4.350 0.000 0.000 0.193 53 E C 2.345 178.881 176.600 -0.107 0.000 0.989 53 E CA 0.978 57.352 56.400 -0.043 0.000 0.800 53 E CB -0.028 29.640 29.700 -0.052 0.000 0.746 53 E HN 0.358 nan 8.360 nan 0.000 0.452 54 L N -0.565 120.539 121.223 -0.198 0.000 2.201 54 L HA -0.056 4.284 4.340 0.000 0.000 0.212 54 L C 0.194 176.685 176.870 -0.631 0.000 1.105 54 L CA 0.745 55.281 54.840 -0.507 0.000 0.775 54 L CB 0.130 41.755 42.059 -0.722 0.000 0.913 54 L HN 0.111 nan 8.230 nan 0.000 0.440 55 F N -0.584 119.447 119.950 0.135 0.000 2.622 55 F HA 0.285 4.812 4.527 0.001 0.000 0.338 55 F C -1.590 174.275 175.800 0.109 0.000 1.334 55 F CA -1.495 56.597 58.000 0.154 0.000 1.179 55 F CB 0.533 39.648 39.000 0.192 0.000 1.471 55 F HN -0.167 nan 8.300 nan 0.000 0.576 56 P HA -0.144 nan 4.420 nan 0.000 0.221 56 P C 0.884 178.266 177.300 0.136 0.000 1.150 56 P CA 1.339 64.515 63.100 0.127 0.000 0.800 56 P CB 0.396 32.143 31.700 0.078 0.000 0.787 57 E N -0.075 120.224 120.200 0.164 0.000 2.418 57 E HA 0.009 4.359 4.350 0.000 0.000 0.197 57 E C 1.121 177.817 176.600 0.160 0.000 1.026 57 E CA 0.782 57.264 56.400 0.137 0.000 0.862 57 E CB -0.236 29.538 29.700 0.123 0.000 0.799 57 E HN 0.315 nan 8.360 nan 0.000 0.518 58 S N 0.041 115.871 115.700 0.217 0.000 2.603 58 S HA 0.314 4.784 4.470 0.000 0.000 0.232 58 S C 1.651 176.387 174.600 0.227 0.000 1.016 58 S CA 0.212 58.575 58.200 0.272 0.000 0.976 58 S CB 0.862 64.280 63.200 0.364 0.000 0.921 58 S HN 0.278 nan 8.310 nan 0.000 0.516 59 A N 2.564 125.480 122.820 0.161 0.000 1.883 59 A HA -0.188 4.133 4.320 0.000 0.000 0.217 59 A C 1.948 179.545 177.584 0.021 0.000 1.186 59 A CA 1.840 53.922 52.037 0.077 0.000 0.624 59 A CB -0.657 18.370 19.000 0.044 0.000 0.822 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 D N -1.725 118.703 120.400 0.047 0.000 2.092 60 D HA -0.198 4.442 4.640 0.000 0.000 0.193 60 D C 1.761 178.080 176.300 0.032 0.000 0.994 60 D CA 1.730 55.747 54.000 0.028 0.000 0.828 60 D CB -0.353 40.475 40.800 0.048 0.000 0.963 60 D HN 0.597 nan 8.370 nan 0.000 0.450 61 Y N 0.046 120.303 120.300 -0.071 0.000 2.163 61 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 61 Y C 2.221 178.011 175.900 -0.183 0.000 1.136 61 Y CA 0.863 58.873 58.100 -0.149 0.000 1.147 61 Y CB -0.178 38.159 38.460 -0.204 0.000 0.987 61 Y HN -0.041 nan 8.280 nan 0.000 0.509 62 L N 1.199 122.331 121.223 -0.153 0.000 2.046 62 L HA -0.185 4.155 4.340 0.000 0.000 0.208 62 L C 2.438 179.189 176.870 -0.199 0.000 1.077 62 L CA 1.810 56.530 54.840 -0.200 0.000 0.747 62 L CB -0.863 41.206 42.059 0.018 0.000 0.896 62 L HN 0.181 nan 8.230 nan 0.000 0.432 63 K N -0.737 119.550 120.400 -0.189 0.000 2.026 63 K HA -0.247 4.074 4.320 0.000 0.000 0.208 63 K C 2.394 178.913 176.600 -0.136 0.000 1.048 63 K CA 1.617 57.770 56.287 -0.223 0.000 0.929 63 K CB -0.137 32.209 32.500 -0.256 0.000 0.713 63 K HN 0.180 nan 8.250 nan 0.000 0.439 64 R N 0.551 120.953 120.500 -0.164 0.000 2.091 64 R HA -0.129 4.211 4.340 0.000 0.000 0.238 64 R C 2.076 178.262 176.300 -0.189 0.000 1.136 64 R CA 1.511 57.519 56.100 -0.153 0.000 0.959 64 R CB 0.067 30.270 30.300 -0.161 0.000 0.856 64 R HN 0.025 nan 8.270 nan 0.000 0.437 65 K N 0.504 120.714 120.400 -0.316 0.000 2.025 65 K HA -0.111 4.210 4.320 0.000 0.000 0.207 65 K C 2.128 178.645 176.600 -0.139 0.000 1.049 65 K CA 1.421 57.523 56.287 -0.307 0.000 0.933 65 K CB -0.320 31.877 32.500 -0.505 0.000 0.714 65 K HN 0.296 nan 8.250 nan 0.000 0.438 66 I N 1.539 122.065 120.570 -0.073 0.000 2.179 66 I HA -0.280 3.890 4.170 0.000 0.000 0.242 66 I C 1.765 177.909 176.117 0.044 0.000 1.088 66 I CA 1.304 62.626 61.300 0.037 0.000 1.357 66 I CB -0.341 37.768 38.000 0.182 0.000 1.051 66 I HN 0.066 nan 8.210 nan 0.000 0.409 67 D N 0.493 120.926 120.400 0.055 0.000 2.144 67 D HA -0.144 4.496 4.640 0.000 0.000 0.199 67 D C 2.227 178.527 176.300 0.001 0.000 0.984 67 D CA 1.539 55.566 54.000 0.045 0.000 0.834 67 D CB -0.447 40.383 40.800 0.050 0.000 0.955 67 D HN 0.285 nan 8.370 nan 0.000 0.465 68 T N 0.738 115.276 114.554 -0.027 0.000 2.635 68 T HA -0.187 4.164 4.350 0.000 0.000 0.267 68 T C 2.032 176.723 174.700 -0.016 0.000 1.040 68 T CA 1.861 63.943 62.100 -0.030 0.000 1.156 68 T CB -0.402 68.434 68.868 -0.054 0.000 0.863 68 T HN 0.227 nan 8.240 nan 0.000 0.430 69 A N 0.981 123.791 122.820 -0.017 0.000 1.933 69 A HA 0.025 4.346 4.320 0.000 0.000 0.218 69 A C 2.324 179.896 177.584 -0.020 0.000 1.175 69 A CA 1.176 53.207 52.037 -0.010 0.000 0.628 69 A CB -0.829 18.168 19.000 -0.005 0.000 0.814 69 A HN 0.490 nan 8.150 nan 0.000 0.444 70 L N -0.145 121.064 121.223 -0.024 0.000 2.083 70 L HA -0.165 4.175 4.340 0.000 0.000 0.209 70 L C 2.655 179.511 176.870 -0.024 0.000 1.083 70 L CA 1.522 56.338 54.840 -0.040 0.000 0.752 70 L CB -0.623 41.410 42.059 -0.043 0.000 0.899 70 L HN 0.468 nan 8.230 nan 0.000 0.433 71 V N -1.618 118.290 119.914 -0.009 0.000 2.331 71 V HA -0.128 3.993 4.120 0.000 0.000 0.242 71 V C 2.143 178.242 176.094 0.008 0.000 1.034 71 V CA 1.271 63.570 62.300 -0.001 0.000 1.027 71 V CB -0.746 31.077 31.823 -0.000 0.000 0.667 71 V HN 0.463 nan 8.190 nan 0.000 0.457 72 I N -0.935 119.640 120.570 0.009 0.000 3.291 72 I HA 0.117 4.288 4.170 0.000 0.000 0.279 72 I C 0.885 177.023 176.117 0.035 0.000 1.294 72 I CA 0.815 62.126 61.300 0.018 0.000 1.428 72 I CB -1.045 36.964 38.000 0.015 0.000 1.070 72 I HN 0.506 nan 8.210 nan 0.000 0.478 73 E N 2.087 122.308 120.200 0.035 0.000 2.297 73 E HA -0.217 4.133 4.350 0.000 0.000 0.228 73 E C -0.116 176.547 176.600 0.105 0.000 1.213 73 E CA 0.618 57.061 56.400 0.071 0.000 0.712 73 E CB -1.899 27.878 29.700 0.129 0.000 1.202 73 E HN 0.881 nan 8.360 nan 0.000 0.376 74 S N -1.725 114.016 115.700 0.068 0.000 2.587 74 S HA 0.527 4.997 4.470 0.000 0.000 0.269 74 S C -0.125 174.511 174.600 0.060 0.000 1.154 74 S CA -0.393 57.855 58.200 0.079 0.000 0.824 74 S CB 1.985 65.225 63.200 0.066 0.000 1.118 74 S HN 0.462 nan 8.310 nan 0.000 0.462 75 S N 1.098 116.840 115.700 0.070 0.000 2.584 75 S HA 0.660 5.130 4.470 0.000 0.000 0.270 75 S C 0.187 174.834 174.600 0.079 0.000 1.346 75 S CA 0.246 58.491 58.200 0.074 0.000 1.018 75 S CB 0.353 63.603 63.200 0.083 0.000 0.899 75 S HN 2.102 nan 8.310 nan 0.000 0.542 76 S N 1.492 117.251 115.700 0.098 0.000 2.564 76 S HA 0.766 5.236 4.470 0.000 0.000 0.274 76 S C -1.329 173.389 174.600 0.197 0.000 1.124 76 S CA -0.909 57.356 58.200 0.109 0.000 0.869 76 S CB 1.302 64.527 63.200 0.043 0.000 1.105 76 S HN 1.013 nan 8.310 nan 0.000 0.472 77 F N 2.185 122.152 119.950 0.028 0.000 2.573 77 F HA 0.736 5.263 4.527 0.001 0.000 0.316 77 F C -0.648 175.185 175.800 0.055 0.000 1.148 77 F CA 0.322 58.351 58.000 0.048 0.000 0.940 77 F CB 1.873 40.889 39.000 0.028 0.000 1.214 77 F HN 1.149 nan 8.300 nan 0.000 0.448 78 S N 2.259 117.610 115.700 -0.582 0.000 2.611 78 S HA 0.603 5.073 4.470 0.000 0.000 0.268 78 S C -0.786 173.622 174.600 -0.321 0.000 1.156 78 S CA -0.615 57.380 58.200 -0.342 0.000 0.817 78 S CB 0.893 64.027 63.200 -0.111 0.000 1.122 78 S HN 1.053 nan 8.310 nan 0.000 0.466 79 S N 1.120 116.762 115.700 -0.096 0.000 2.600 79 S HA 0.317 4.788 4.470 0.000 0.000 0.265 79 S C -0.252 174.448 174.600 0.166 0.000 1.325 79 S CA -0.590 57.671 58.200 0.102 0.000 1.002 79 S CB 0.152 63.409 63.200 0.094 0.000 0.921 79 S HN 0.842 nan 8.310 nan 0.000 0.554 80 W N 2.411 123.769 121.300 0.097 0.000 2.507 80 W HA 0.230 4.890 4.660 0.000 0.000 0.334 80 W C 0.262 176.668 176.519 -0.189 0.000 1.165 80 W CA -0.471 56.882 57.345 0.013 0.000 1.460 80 W CB 0.162 29.619 29.460 -0.004 0.000 1.404 80 W HN 0.961 nan 8.180 nan 0.000 0.435 81 E N 2.524 122.536 120.200 -0.315 0.000 2.085 81 E HA -0.234 4.116 4.350 0.000 0.000 0.194 81 E C 0.484 176.842 176.600 -0.403 0.000 0.994 81 E CA 1.453 57.661 56.400 -0.321 0.000 0.801 81 E CB 0.025 29.593 29.700 -0.220 0.000 0.743 81 E HN 0.347 nan 8.360 nan 0.000 0.453 82 Q N -0.847 118.467 119.800 -0.809 0.000 2.243 82 Q HA 0.344 4.684 4.340 0.000 0.000 0.252 82 Q C 0.830 176.724 176.000 -0.177 0.000 0.909 82 Q CA 0.457 55.983 55.803 -0.462 0.000 0.922 82 Q CB 1.429 29.809 28.738 -0.597 0.000 1.215 82 Q HN 0.090 nan 8.270 nan 0.000 0.427 83 K N 3.251 123.599 120.400 -0.087 0.000 2.147 83 K HA -0.012 4.309 4.320 0.000 0.000 0.205 83 K C -1.425 175.181 176.600 0.011 0.000 1.049 83 K CA 1.130 57.412 56.287 -0.009 0.000 0.936 83 K CB -1.632 30.888 32.500 0.033 0.000 0.722 83 K HN 0.603 nan 8.250 nan 0.000 0.446 84 P HA 0.174 nan 4.420 nan 0.000 0.277 84 P C -0.919 176.352 177.300 -0.047 0.000 1.354 84 P CA -0.348 62.767 63.100 0.026 0.000 0.891 84 P CB 0.025 31.763 31.700 0.063 0.000 1.058 85 H N 2.077 120.997 119.070 -0.250 0.000 2.732 85 H HA 0.009 4.565 4.556 0.000 0.000 0.351 85 H C 1.121 176.092 175.328 -0.595 0.000 1.090 85 H CA -0.424 55.190 56.048 -0.723 0.000 1.431 85 H CB 1.578 30.819 29.762 -0.869 0.000 1.447 85 H HN 0.296 nan 8.280 nan 0.000 0.582 86 L N 3.512 124.294 121.223 -0.734 0.000 2.056 86 L HA -0.017 4.323 4.340 0.000 0.000 0.207 86 L C 0.291 176.803 176.870 -0.596 0.000 1.078 86 L CA 1.704 56.226 54.840 -0.530 0.000 0.749 86 L CB -0.110 41.702 42.059 -0.411 0.000 0.901 86 L HN 0.398 nan 8.230 nan 0.000 0.433 87 L N 0.633 121.467 121.223 -0.647 0.000 2.346 87 L HA 0.471 4.811 4.340 0.000 0.000 0.274 87 L C -2.080 174.443 176.870 -0.578 0.000 1.007 87 L CA -2.187 52.312 54.840 -0.568 0.000 0.818 87 L CB 1.125 42.854 42.059 -0.551 0.000 1.284 87 L HN -0.087 nan 8.230 nan 0.000 0.424 88 P HA 0.042 nan 4.420 nan 0.000 0.272 88 P C 0.148 177.169 177.300 -0.465 0.000 1.248 88 P CA 0.004 62.864 63.100 -0.401 0.000 0.799 88 P CB 0.653 32.228 31.700 -0.208 0.000 0.997 89 F N -0.702 119.122 119.950 -0.211 0.000 2.262 89 F HA 0.072 4.599 4.527 0.000 0.000 0.292 89 F C 2.125 177.844 175.800 -0.136 0.000 1.081 89 F CA 1.325 59.211 58.000 -0.190 0.000 1.355 89 F CB -1.173 37.715 39.000 -0.186 0.000 1.069 89 F HN 0.216 nan 8.300 nan 0.000 0.506 104 Q N 1.556 121.639 119.800 0.471 0.000 2.323 104 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 104 Q C -1.546 174.707 176.000 0.422 0.000 1.048 104 Q CA -1.218 54.763 55.803 0.297 0.000 0.792 104 Q CB 2.309 31.156 28.738 0.181 0.000 1.280 104 Q HN 0.560 nan 8.270 nan 0.000 0.441 105 N N 1.764 120.643 118.700 0.299 0.000 2.492 105 N HA 0.481 5.221 4.740 0.000 0.000 0.289 105 N C -1.191 174.479 175.510 0.266 0.000 1.133 105 N CA -0.475 52.677 53.050 0.169 0.000 0.961 105 N CB 1.454 39.939 38.487 -0.003 0.000 1.186 105 N HN 0.374 nan 8.380 nan 0.000 0.493 106 L N 0.365 121.644 121.223 0.094 0.000 2.381 106 L HA 0.445 4.785 4.340 0.000 0.000 0.274 106 L C -0.405 176.521 176.870 0.093 0.000 0.988 106 L CA -0.421 54.544 54.840 0.208 0.000 0.824 106 L CB 1.528 43.705 42.059 0.195 0.000 1.263 106 L HN 0.535 nan 8.230 nan 0.000 0.410 107 E N 3.539 123.922 120.200 0.304 0.000 2.171 107 E HA 0.663 5.013 4.350 0.000 0.000 0.271 107 E C -1.770 174.964 176.600 0.224 0.000 0.916 107 E CA -0.761 55.856 56.400 0.362 0.000 0.774 107 E CB 1.856 31.913 29.700 0.594 0.000 1.128 107 E HN 0.540 nan 8.360 nan 0.000 0.403 108 V N 6.246 126.254 119.914 0.157 0.000 2.444 108 V HA 0.443 4.563 4.120 0.000 0.000 0.294 108 V C -0.439 175.714 176.094 0.098 0.000 1.022 108 V CA -0.590 61.770 62.300 0.101 0.000 0.850 108 V CB 1.334 33.178 31.823 0.035 0.000 0.992 108 V HN 0.614 nan 8.190 nan 0.000 0.426 109 I N 6.834 127.459 120.570 0.092 0.000 2.447 109 I HA 0.447 4.617 4.170 0.000 0.000 0.287 109 I C -2.659 173.487 176.117 0.048 0.000 1.023 109 I CA -2.098 59.249 61.300 0.079 0.000 1.083 109 I CB 2.595 40.651 38.000 0.094 0.000 1.245 109 I HN 0.408 nan 8.210 nan 0.000 0.434 110 P HA 0.304 nan 4.420 nan 0.000 0.276 110 P C -0.753 176.515 177.300 -0.054 0.000 1.230 110 P CA -0.024 63.039 63.100 -0.061 0.000 0.776 110 P CB 0.601 32.219 31.700 -0.135 0.000 0.888 111 I N 3.669 124.202 120.570 -0.062 0.000 2.330 111 I HA 0.243 4.414 4.170 0.000 0.000 0.289 111 I C 0.703 176.788 176.117 -0.054 0.000 1.001 111 I CA -0.668 60.630 61.300 -0.002 0.000 1.193 111 I CB 0.654 38.679 38.000 0.041 0.000 1.345 111 I HN 0.288 nan 8.210 nan 0.000 0.461 112 H N 4.558 123.650 119.070 0.037 0.000 2.580 112 H HA 0.272 4.829 4.556 0.001 0.000 0.322 112 H C 0.074 175.421 175.328 0.032 0.000 1.082 112 H CA -0.254 55.813 56.048 0.031 0.000 1.383 112 H CB 1.590 31.364 29.762 0.020 0.000 1.450 112 H HN 0.504 nan 8.280 nan 0.000 0.505 113 S N 1.326 117.108 115.700 0.136 0.000 2.608 113 S HA -0.058 4.412 4.470 0.000 0.000 0.261 113 S C 1.684 176.333 174.600 0.081 0.000 1.314 113 S CA -0.483 57.773 58.200 0.093 0.000 0.992 113 S CB 1.034 64.276 63.200 0.070 0.000 0.935 113 S HN 0.741 nan 8.310 nan 0.000 0.564 114 E N 0.944 121.175 120.200 0.052 0.000 2.086 114 E HA -0.286 4.064 4.350 0.000 0.000 0.200 114 E C 1.463 178.083 176.600 0.033 0.000 1.012 114 E CA 2.058 58.479 56.400 0.035 0.000 0.812 114 E CB -0.138 29.577 29.700 0.024 0.000 0.743 114 E HN 0.763 nan 8.360 nan 0.000 0.453 115 D N -1.971 118.450 120.400 0.036 0.000 2.218 115 D HA -0.095 4.545 4.640 0.000 0.000 0.204 115 D C 1.327 177.652 176.300 0.041 0.000 0.976 115 D CA 1.899 55.917 54.000 0.031 0.000 0.853 115 D CB 0.120 40.936 40.800 0.025 0.000 0.939 115 D HN 0.352 nan 8.370 nan 0.000 0.481 116 G N -1.054 107.788 108.800 0.070 0.000 2.480 116 G HA2 -0.187 3.774 3.960 0.000 0.000 0.193 116 G HA3 -0.187 3.774 3.960 0.000 0.000 0.193 116 G C 0.453 175.469 174.900 0.193 0.000 1.004 116 G CA 0.162 45.325 45.100 0.106 0.000 0.696 116 G HN 0.679 nan 8.290 nan 0.000 0.478 117 T N 0.941 115.559 114.554 0.108 0.000 2.910 117 T HA 0.630 4.980 4.350 0.000 0.000 0.293 117 T C 0.603 175.304 174.700 0.002 0.000 1.015 117 T CA -0.621 61.515 62.100 0.060 0.000 1.094 117 T CB 1.550 70.428 68.868 0.017 0.000 0.968 117 T HN 0.383 nan 8.240 nan 0.000 0.521 118 I N 2.757 123.268 120.570 -0.100 0.000 2.505 118 I HA 0.167 4.337 4.170 0.000 0.000 0.287 118 I C 1.067 177.121 176.117 -0.104 0.000 1.104 118 I CA 0.308 61.498 61.300 -0.184 0.000 1.387 118 I CB -0.137 37.726 38.000 -0.229 0.000 1.404 118 I HN 0.912 nan 8.210 nan 0.000 0.528 119 E N 3.987 124.157 120.200 -0.049 0.000 2.485 119 E HA 0.112 4.463 4.350 0.000 0.000 0.213 119 E C -0.474 175.967 176.600 -0.265 0.000 0.923 119 E CA 0.061 56.401 56.400 -0.098 0.000 1.054 119 E CB 0.685 30.382 29.700 -0.005 0.000 1.077 119 E HN 0.650 nan 8.360 nan 0.000 0.509 120 H N -0.969 118.054 119.070 -0.079 0.000 2.895 120 H HA 0.460 5.016 4.556 0.001 0.000 0.373 120 H C -1.051 174.238 175.328 -0.065 0.000 1.174 120 H CA -0.848 55.162 56.048 -0.064 0.000 1.144 120 H CB 2.396 32.135 29.762 -0.038 0.000 1.793 120 H HN -0.094 nan 8.280 nan 0.000 0.551 121 V N 0.299 120.256 119.914 0.072 0.000 2.876 121 V HA 0.548 4.668 4.120 0.000 0.000 0.312 121 V C -0.966 175.171 176.094 0.072 0.000 1.085 121 V CA -0.751 61.578 62.300 0.047 0.000 0.945 121 V CB 1.794 33.624 31.823 0.011 0.000 1.017 121 V HN 0.987 nan 8.190 nan 0.000 0.428 122 C N 7.245 126.590 119.300 0.075 0.000 2.281 122 C HA 0.761 5.221 4.460 0.000 0.000 0.325 122 C C -0.398 174.657 174.990 0.108 0.000 1.282 122 C CA -0.646 58.425 59.018 0.088 0.000 1.640 122 C CB -0.789 27.007 27.740 0.094 0.000 2.288 122 C HN 0.928 nan 8.230 nan 0.000 0.507 123 L N 6.064 127.355 121.223 0.113 0.000 2.307 123 L HA 0.641 4.981 4.340 0.000 0.000 0.284 123 L C -0.409 176.576 176.870 0.192 0.000 1.023 123 L CA -0.318 54.613 54.840 0.151 0.000 0.810 123 L CB 1.200 43.352 42.059 0.155 0.000 1.231 123 L HN 0.585 nan 8.230 nan 0.000 0.423 124 C N 2.839 122.271 119.300 0.221 0.000 2.396 124 C HA 0.644 5.104 4.460 0.000 0.000 0.321 124 C C 0.143 175.208 174.990 0.126 0.000 1.233 124 C CA -0.796 58.330 59.018 0.180 0.000 1.440 124 C CB 1.617 29.415 27.740 0.097 0.000 2.110 124 C HN 0.523 nan 8.230 nan 0.000 0.473 125 V N 3.544 123.502 119.914 0.073 0.000 2.398 125 V HA 0.481 4.602 4.120 0.000 0.000 0.286 125 V C -0.818 175.221 176.094 -0.092 0.000 1.026 125 V CA -0.443 61.918 62.300 0.101 0.000 0.868 125 V CB 0.907 32.804 31.823 0.124 0.000 0.982 125 V HN 0.817 nan 8.190 nan 0.000 0.443 126 Y N 1.572 121.974 120.300 0.170 0.000 2.528 126 Y HA 0.595 5.145 4.550 0.001 0.000 0.335 126 Y C -0.165 175.756 175.900 0.036 0.000 1.093 126 Y CA -0.999 57.170 58.100 0.115 0.000 1.134 126 Y CB 1.645 40.173 38.460 0.114 0.000 1.253 126 Y HN 0.580 nan 8.280 nan 0.000 0.478 127 D N 1.004 121.493 120.400 0.149 0.000 2.391 127 D HA 0.576 5.216 4.640 0.000 0.000 0.245 127 D C -1.357 174.915 176.300 -0.046 0.000 1.069 127 D CA -0.299 53.721 54.000 0.032 0.000 0.831 127 D CB 1.852 42.664 40.800 0.020 0.000 1.204 127 D HN 0.161 nan 8.370 nan 0.000 0.503 128 V N 1.704 121.485 119.914 -0.221 0.000 2.628 128 V HA 0.611 4.731 4.120 0.000 0.000 0.306 128 V C 0.022 175.960 176.094 -0.261 0.000 1.045 128 V CA -0.695 61.409 62.300 -0.328 0.000 0.905 128 V CB 2.072 33.486 31.823 -0.682 0.000 0.997 128 V HN 0.529 nan 8.190 nan 0.000 0.436 129 T N 3.918 118.393 114.554 -0.132 0.000 2.809 129 T HA 0.795 5.146 4.350 0.000 0.000 0.284 129 T C -0.020 174.667 174.700 -0.022 0.000 0.992 129 T CA 0.046 62.103 62.100 -0.072 0.000 0.957 129 T CB 1.166 70.002 68.868 -0.054 0.000 0.942 129 T HN 0.850 nan 8.240 nan 0.000 0.439 130 I N 0.000 120.582 120.570 0.019 0.000 2.984 130 I HA 0.000 4.170 4.170 0.000 0.000 0.288 130 I CA 0.000 61.330 61.300 0.050 0.000 1.566 130 I CB 0.000 38.074 38.000 0.123 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494