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 1unp_1_A DATA FIRST_RESID 3 DATA SEQUENCE DVAIVKEGWL HKRGEYIKTW RPRYFLLKND GTFIGYKERP QDVDQREAPL DATA SEQUENCE NNFSVAQcQL MKTERPRPNT FIIRcLQWTT VIERTFHVET PEEREEWTTA DATA SEQUENCE IQTVADGLKK QEEEEMDFR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.303 176.300 0.004 0.000 2.045 3 D CA 0.000 54.002 54.000 0.004 0.000 0.868 3 D CB 0.000 40.802 40.800 0.003 0.000 0.688 4 V N 0.875 120.794 119.914 0.007 0.000 2.555 4 V HA 0.736 4.892 4.120 0.060 0.000 0.286 4 V C 0.808 176.907 176.094 0.008 0.000 1.044 4 V CA 0.252 62.557 62.300 0.009 0.000 1.026 4 V CB 0.831 32.662 31.823 0.014 0.000 0.981 4 V HN 0.573 nan 8.190 nan 0.000 0.480 5 A N 5.126 127.950 122.820 0.007 0.000 2.515 5 A HA 0.813 5.169 4.320 0.060 0.000 0.296 5 A C -0.715 176.874 177.584 0.008 0.000 1.094 5 A CA -0.830 51.209 52.037 0.005 0.000 0.718 5 A CB 1.101 20.099 19.000 -0.003 0.000 1.307 5 A HN 0.718 nan 8.150 nan 0.000 0.408 6 I N 1.924 122.500 120.570 0.010 0.000 2.533 6 I HA 0.088 4.294 4.170 0.060 0.000 0.284 6 I C 0.931 177.043 176.117 -0.009 0.000 1.109 6 I CA -0.023 61.286 61.300 0.016 0.000 1.412 6 I CB 1.236 39.249 38.000 0.023 0.000 1.396 6 I HN 0.443 nan 8.210 nan 0.000 0.543 7 V N 5.521 125.425 119.914 -0.016 0.000 2.575 7 V HA 0.056 4.212 4.120 0.060 0.000 0.242 7 V C 0.587 176.616 176.094 -0.109 0.000 1.045 7 V CA 1.061 63.326 62.300 -0.058 0.000 1.065 7 V CB -0.186 31.601 31.823 -0.061 0.000 0.717 7 V HN 0.759 nan 8.190 nan 0.000 0.467 8 K N 0.564 120.896 120.400 -0.113 0.000 2.578 8 K HA 0.411 4.767 4.320 0.060 0.000 0.269 8 K C -1.800 174.719 176.600 -0.134 0.000 0.941 8 K CA -0.571 55.570 56.287 -0.244 0.000 0.847 8 K CB 2.128 34.309 32.500 -0.531 0.000 1.397 8 K HN 0.421 nan 8.250 nan 0.000 0.422 9 E N 1.645 121.758 120.200 -0.144 0.000 2.390 9 E HA 0.789 5.175 4.350 0.060 0.000 0.277 9 E C -0.577 175.967 176.600 -0.092 0.000 0.939 9 E CA -1.295 55.083 56.400 -0.037 0.000 0.769 9 E CB 2.294 31.990 29.700 -0.008 0.000 1.251 9 E HN 0.770 nan 8.360 nan 0.000 0.450 10 G N 0.605 109.232 108.800 -0.288 0.000 2.313 10 G HA2 0.246 4.242 3.960 0.060 0.000 0.296 10 G HA3 0.246 4.242 3.960 0.060 0.000 0.296 10 G C -2.064 172.664 174.900 -0.287 0.000 1.356 10 G CA -1.181 43.813 45.100 -0.176 0.000 0.833 10 G HN 0.399 nan 8.290 nan 0.000 0.552 11 W N -0.144 121.228 121.300 0.120 0.000 2.261 11 W HA 0.718 5.412 4.660 0.056 0.000 0.323 11 W C 0.376 176.904 176.519 0.014 0.000 1.243 11 W CA -0.318 57.089 57.345 0.103 0.000 1.210 11 W CB 1.151 30.689 29.460 0.130 0.000 1.149 11 W HN 0.313 nan 8.180 nan 0.000 0.562 12 L N 3.212 124.565 121.223 0.217 0.000 2.409 12 L HA 0.321 4.697 4.340 0.060 0.000 0.262 12 L C -0.498 176.446 176.870 0.124 0.000 0.992 12 L CA -1.256 53.610 54.840 0.043 0.000 0.817 12 L CB 2.009 43.944 42.059 -0.207 0.000 1.350 12 L HN 0.304 nan 8.230 nan 0.000 0.411 13 H N 2.695 121.961 119.070 0.326 0.000 2.705 13 H HA 0.232 4.822 4.556 0.057 0.000 0.291 13 H C -0.633 174.983 175.328 0.480 0.000 1.085 13 H CA -0.215 56.083 56.048 0.417 0.000 1.357 13 H CB 1.552 31.570 29.762 0.425 0.000 1.419 13 H HN 0.324 nan 8.280 nan 0.000 0.462 14 K N 3.682 124.336 120.400 0.423 0.000 2.185 14 K HA 0.262 4.618 4.320 0.060 0.000 0.269 14 K C -0.099 176.387 176.600 -0.191 0.000 0.987 14 K CA -0.783 55.540 56.287 0.061 0.000 0.865 14 K CB 1.681 34.231 32.500 0.083 0.000 1.090 14 K HN 0.503 nan 8.250 nan 0.000 0.450 15 R N 2.218 122.278 120.500 -0.733 0.000 2.357 15 R HA 0.220 4.596 4.340 0.060 0.000 0.296 15 R C -0.009 175.904 176.300 -0.645 0.000 1.052 15 R CA -0.235 55.200 56.100 -1.109 0.000 0.988 15 R CB 0.937 30.200 30.300 -1.728 0.000 1.025 15 R HN 0.862 nan 8.270 nan 0.000 0.469 16 G N 1.933 110.445 108.800 -0.480 0.000 2.594 16 G HA2 -0.032 3.964 3.960 0.060 0.000 0.243 16 G HA3 -0.032 3.964 3.960 0.060 0.000 0.243 16 G C 0.076 174.746 174.900 -0.382 0.000 1.229 16 G CA -0.373 44.532 45.100 -0.326 0.000 0.843 16 G HN 0.736 nan 8.290 nan 0.000 0.578 17 E N 0.180 120.133 120.200 -0.412 0.000 2.122 17 E HA 0.042 4.428 4.350 0.060 0.000 0.190 17 E C 1.412 177.639 176.600 -0.622 0.000 0.977 17 E CA 1.175 57.225 56.400 -0.584 0.000 0.820 17 E CB 0.002 29.233 29.700 -0.782 0.000 0.770 17 E HN 0.669 nan 8.360 nan 0.000 0.462 18 Y N -0.505 119.716 120.300 -0.132 0.000 2.351 18 Y HA 0.315 4.905 4.550 0.066 0.000 0.291 18 Y C 0.749 176.588 175.900 -0.103 0.000 1.153 18 Y CA -0.171 57.867 58.100 -0.102 0.000 1.193 18 Y CB 0.216 38.629 38.460 -0.078 0.000 1.187 18 Y HN -0.171 nan 8.280 nan 0.000 0.524 19 I N 2.244 122.844 120.570 0.049 0.000 2.294 19 I HA 0.090 4.295 4.170 0.060 0.000 0.295 19 I C 0.386 176.437 176.117 -0.109 0.000 1.098 19 I CA -0.266 61.025 61.300 -0.014 0.000 1.277 19 I CB 0.899 38.900 38.000 0.001 0.000 1.434 19 I HN -0.070 nan 8.210 nan 0.000 0.498 20 K N 3.948 124.268 120.400 -0.133 0.000 2.773 20 K HA -0.014 4.342 4.320 0.060 0.000 0.222 20 K C 0.686 177.117 176.600 -0.281 0.000 0.985 20 K CA 0.075 56.218 56.287 -0.239 0.000 1.126 20 K CB -0.799 31.594 32.500 -0.178 0.000 0.919 20 K HN 0.704 nan 8.250 nan 0.000 0.487 21 T N -2.981 111.461 114.554 -0.186 0.000 2.816 21 T HA 0.376 4.762 4.350 0.060 0.000 0.282 21 T C -0.144 174.437 174.700 -0.198 0.000 0.993 21 T CA -0.805 61.251 62.100 -0.073 0.000 0.994 21 T CB 0.668 69.551 68.868 0.025 0.000 1.025 21 T HN 0.123 nan 8.240 nan 0.000 0.529 22 W N 0.510 121.804 121.300 -0.009 0.000 2.478 22 W HA 0.663 5.347 4.660 0.040 0.000 0.318 22 W C 0.367 176.937 176.519 0.085 0.000 1.062 22 W CA -0.934 56.426 57.345 0.026 0.000 1.210 22 W CB 1.198 30.665 29.460 0.012 0.000 1.325 22 W HN 0.363 nan 8.180 nan 0.000 0.496 23 R N 3.048 123.741 120.500 0.320 0.000 2.686 23 R HA 0.435 4.811 4.340 0.060 0.000 0.283 23 R C -2.714 173.793 176.300 0.345 0.000 0.978 23 R CA -2.227 54.041 56.100 0.279 0.000 0.897 23 R CB 1.756 32.162 30.300 0.177 0.000 1.192 23 R HN 0.200 nan 8.270 nan 0.000 0.457 24 P HA 0.243 nan 4.420 nan 0.000 0.276 24 P C -0.670 176.927 177.300 0.495 0.000 1.235 24 P CA -0.297 62.998 63.100 0.326 0.000 0.772 24 P CB 1.002 32.785 31.700 0.139 0.000 0.871 25 R N 2.638 123.483 120.500 0.575 0.000 2.673 25 R HA 0.306 4.682 4.340 0.060 0.000 0.281 25 R C -1.081 175.383 176.300 0.274 0.000 0.991 25 R CA -0.899 55.468 56.100 0.444 0.000 0.896 25 R CB 1.560 32.105 30.300 0.409 0.000 1.201 25 R HN 0.507 nan 8.270 nan 0.000 0.457 26 Y N 2.554 122.647 120.300 -0.345 0.000 2.404 26 Y HA 0.367 4.955 4.550 0.063 0.000 0.344 26 Y C -0.954 174.737 175.900 -0.349 0.000 0.970 26 Y CA -0.390 57.285 58.100 -0.708 0.000 1.180 26 Y CB 0.375 38.133 38.460 -1.171 0.000 1.138 26 Y HN 0.425 nan 8.280 nan 0.000 0.510 27 F N 5.506 125.077 119.950 -0.631 0.000 2.470 27 F HA 0.631 5.201 4.527 0.072 0.000 0.329 27 F C -1.022 174.609 175.800 -0.281 0.000 1.072 27 F CA -0.768 56.941 58.000 -0.485 0.000 0.989 27 F CB 1.417 39.958 39.000 -0.765 0.000 1.193 27 F HN 0.234 nan 8.300 nan 0.000 0.481 28 L N 3.893 125.146 121.223 0.051 0.000 2.409 28 L HA 0.489 4.865 4.340 0.060 0.000 0.272 28 L C -1.313 175.757 176.870 0.332 0.000 0.980 28 L CA -0.584 54.361 54.840 0.175 0.000 0.826 28 L CB 1.843 43.978 42.059 0.126 0.000 1.268 28 L HN 0.388 nan 8.230 nan 0.000 0.407 29 L N 3.891 125.357 121.223 0.405 0.000 2.287 29 L HA 0.575 4.951 4.340 0.060 0.000 0.287 29 L C -0.610 176.349 176.870 0.148 0.000 1.022 29 L CA 0.003 55.067 54.840 0.374 0.000 0.814 29 L CB 0.809 43.038 42.059 0.284 0.000 1.217 29 L HN 0.473 nan 8.230 nan 0.000 0.420 30 K N 2.577 123.041 120.400 0.108 0.000 2.166 30 K HA 0.342 4.698 4.320 0.060 0.000 0.245 30 K C 0.538 177.151 176.600 0.021 0.000 0.967 30 K CA -0.431 55.887 56.287 0.052 0.000 0.863 30 K CB 1.101 33.631 32.500 0.051 0.000 1.107 30 K HN 0.696 nan 8.250 nan 0.000 0.436 31 N N 0.478 119.182 118.700 0.007 0.000 2.571 31 N HA -0.156 4.620 4.740 0.060 0.000 0.189 31 N C 0.408 175.918 175.510 -0.000 0.000 1.154 31 N CA 0.763 53.809 53.050 -0.006 0.000 0.907 31 N CB -0.068 38.412 38.487 -0.010 0.000 0.977 31 N HN 0.562 nan 8.380 nan 0.000 0.449 32 D N -1.830 118.576 120.400 0.009 0.000 2.339 32 D HA 0.172 4.848 4.640 0.060 0.000 0.217 32 D C 1.230 177.539 176.300 0.015 0.000 1.050 32 D CA 0.343 54.351 54.000 0.013 0.000 0.856 32 D CB -0.307 40.503 40.800 0.018 0.000 0.922 32 D HN 0.300 nan 8.370 nan 0.000 0.518 33 G N -0.239 108.566 108.800 0.009 0.000 2.213 33 G HA2 -0.244 3.752 3.960 0.060 0.000 0.226 33 G HA3 -0.244 3.752 3.960 0.060 0.000 0.226 33 G C 0.419 175.327 174.900 0.014 0.000 0.992 33 G CA 0.093 45.196 45.100 0.004 0.000 0.632 33 G HN 0.404 nan 8.290 nan 0.000 0.511 34 T N 1.609 116.182 114.554 0.032 0.000 2.867 34 T HA 0.409 4.795 4.350 0.060 0.000 0.297 34 T C -0.789 173.974 174.700 0.106 0.000 0.989 34 T CA 0.687 62.812 62.100 0.042 0.000 1.159 34 T CB 0.817 69.709 68.868 0.040 0.000 0.928 34 T HN 0.456 nan 8.240 nan 0.000 0.538 35 F N 6.007 125.822 119.950 -0.225 0.000 2.500 35 F HA 0.532 5.095 4.527 0.059 0.000 0.349 35 F C -0.572 175.083 175.800 -0.241 0.000 1.127 35 F CA -2.248 55.592 58.000 -0.267 0.000 0.998 35 F CB 0.575 39.223 39.000 -0.587 0.000 1.237 35 F HN 0.477 nan 8.300 nan 0.000 0.439 36 I N 2.745 123.162 120.570 -0.255 0.000 2.465 36 I HA 0.939 5.144 4.170 0.060 0.000 0.291 36 I C -0.244 175.327 176.117 -0.910 0.000 1.014 36 I CA -0.873 60.159 61.300 -0.447 0.000 1.093 36 I CB 1.961 39.797 38.000 -0.273 0.000 1.267 36 I HN 0.629 nan 8.210 nan 0.000 0.431 37 G N 4.931 112.906 108.800 -1.374 0.000 2.513 37 G HA2 0.681 4.677 3.960 0.060 0.000 0.317 37 G HA3 0.681 4.677 3.960 0.060 0.000 0.317 37 G C -1.775 172.522 174.900 -1.006 0.000 1.277 37 G CA -0.500 43.469 45.100 -1.885 0.000 0.955 37 G HN 0.576 nan 8.290 nan 0.000 0.484 38 Y N 0.147 120.145 120.300 -0.502 0.000 2.562 38 Y HA 0.439 5.026 4.550 0.060 0.000 0.343 38 Y C 1.475 177.319 175.900 -0.092 0.000 1.025 38 Y CA -1.057 56.908 58.100 -0.224 0.000 1.082 38 Y CB 2.766 41.131 38.460 -0.160 0.000 1.264 38 Y HN 0.566 nan 8.280 nan 0.000 0.478 39 K N 0.206 120.705 120.400 0.164 0.000 2.097 39 K HA -0.023 4.333 4.320 0.060 0.000 0.205 39 K C -0.311 176.463 176.600 0.291 0.000 1.050 39 K CA 1.340 57.748 56.287 0.201 0.000 0.938 39 K CB 0.313 32.900 32.500 0.145 0.000 0.718 39 K HN 0.615 nan 8.250 nan 0.000 0.442 40 E N 0.332 120.652 120.200 0.201 0.000 2.369 40 E HA 0.158 4.543 4.350 0.060 0.000 0.270 40 E C -1.222 175.322 176.600 -0.092 0.000 0.909 40 E CA -0.873 55.629 56.400 0.169 0.000 0.775 40 E CB 1.660 31.425 29.700 0.109 0.000 1.270 40 E HN 0.085 nan 8.360 nan 0.000 0.445 41 R N 1.985 122.331 120.500 -0.256 0.000 2.458 41 R HA 0.108 4.484 4.340 0.060 0.000 0.303 41 R C -2.073 173.955 176.300 -0.454 0.000 1.013 41 R CA -0.892 54.806 56.100 -0.671 0.000 1.026 41 R CB -0.145 29.701 30.300 -0.756 0.000 0.948 41 R HN 0.121 nan 8.270 nan 0.000 0.417 42 P HA -0.115 nan 4.420 nan 0.000 0.268 42 P C -1.024 176.094 177.300 -0.304 0.000 1.189 42 P CA 0.234 63.019 63.100 -0.525 0.000 0.771 42 P CB 0.590 31.896 31.700 -0.656 0.000 0.822 43 Q N 0.883 120.548 119.800 -0.225 0.000 2.297 43 Q HA 0.274 4.650 4.340 0.060 0.000 0.269 43 Q C -0.529 175.404 176.000 -0.113 0.000 1.051 43 Q CA -0.295 55.425 55.803 -0.139 0.000 0.869 43 Q CB 0.871 29.551 28.738 -0.097 0.000 1.346 43 Q HN 0.301 nan 8.270 nan 0.000 0.457 44 D N 1.553 121.905 120.400 -0.079 0.000 2.741 44 D HA 0.255 4.930 4.640 0.060 0.000 0.233 44 D C -0.941 175.334 176.300 -0.042 0.000 1.160 44 D CA 0.277 54.242 54.000 -0.059 0.000 1.003 44 D CB -0.039 40.733 40.800 -0.048 0.000 1.064 44 D HN 0.152 nan 8.370 nan 0.000 0.503 45 V N -0.815 119.075 119.914 -0.041 0.000 3.204 45 V HA 0.093 4.249 4.120 0.060 0.000 0.298 45 V C 0.545 176.628 176.094 -0.019 0.000 1.328 45 V CA -0.964 61.321 62.300 -0.026 0.000 1.035 45 V CB 2.396 34.205 31.823 -0.023 0.000 1.095 45 V HN -0.013 nan 8.190 nan 0.000 0.442 46 D N 0.444 120.838 120.400 -0.010 0.000 2.392 46 D HA -0.095 4.580 4.640 0.060 0.000 0.228 46 D C 1.488 177.789 176.300 0.001 0.000 1.003 46 D CA 1.052 55.050 54.000 -0.002 0.000 0.917 46 D CB 0.354 41.154 40.800 0.000 0.000 0.890 46 D HN 0.735 nan 8.370 nan 0.000 0.532 47 Q N 0.390 120.188 119.800 -0.004 0.000 2.354 47 Q HA -0.002 4.374 4.340 0.060 0.000 0.203 47 Q C 0.569 176.570 176.000 0.001 0.000 0.933 47 Q CA -0.078 55.724 55.803 -0.001 0.000 0.901 47 Q CB -0.070 28.665 28.738 -0.005 0.000 1.007 47 Q HN 0.293 nan 8.270 nan 0.000 0.495 48 R N 2.110 122.605 120.500 -0.008 0.000 2.500 48 R HA -0.074 4.302 4.340 0.060 0.000 0.281 48 R C -0.371 175.947 176.300 0.030 0.000 0.953 48 R CA 0.141 56.235 56.100 -0.011 0.000 1.108 48 R CB 0.233 30.503 30.300 -0.051 0.000 0.901 48 R HN 0.081 nan 8.270 nan 0.000 0.410 49 E N 1.909 122.134 120.200 0.042 0.000 2.436 49 E HA 0.063 4.449 4.350 0.060 0.000 0.262 49 E C -0.130 176.556 176.600 0.143 0.000 1.063 49 E CA 0.256 56.702 56.400 0.075 0.000 0.944 49 E CB 0.612 30.356 29.700 0.074 0.000 0.950 49 E HN 0.724 nan 8.360 nan 0.000 0.444 50 A N 4.513 127.387 122.820 0.091 0.000 2.366 50 A HA 0.317 4.673 4.320 0.060 0.000 0.249 50 A C -2.097 175.475 177.584 -0.019 0.000 1.084 50 A CA -1.107 50.964 52.037 0.057 0.000 0.794 50 A CB 0.008 19.011 19.000 0.005 0.000 1.034 50 A HN 0.504 nan 8.150 nan 0.000 0.491 51 P HA 0.238 nan 4.420 nan 0.000 0.276 51 P C 0.149 177.250 177.300 -0.332 0.000 1.244 51 P CA -0.274 62.415 63.100 -0.685 0.000 0.801 51 P CB 0.816 31.859 31.700 -1.096 0.000 1.006 52 L N -0.085 120.954 121.223 -0.306 0.000 2.477 52 L HA 0.156 4.532 4.340 0.060 0.000 0.220 52 L C 0.681 177.479 176.870 -0.120 0.000 1.106 52 L CA 0.624 55.377 54.840 -0.146 0.000 0.851 52 L CB -0.380 41.630 42.059 -0.081 0.000 0.994 52 L HN 0.374 nan 8.230 nan 0.000 0.462 53 N N 0.819 119.395 118.700 -0.207 0.000 2.249 53 N HA 0.310 5.086 4.740 0.060 0.000 0.296 53 N C -1.324 174.136 175.510 -0.085 0.000 1.051 53 N CA -0.341 52.694 53.050 -0.024 0.000 0.815 53 N CB 2.005 40.587 38.487 0.158 0.000 1.487 53 N HN -0.144 nan 8.380 nan 0.000 0.475 54 N N 1.766 120.543 118.700 0.128 0.000 2.699 54 N HA 0.342 5.118 4.740 0.060 0.000 0.271 54 N C -2.052 173.604 175.510 0.244 0.000 1.216 54 N CA -0.465 52.614 53.050 0.048 0.000 0.844 54 N CB 0.523 38.986 38.487 -0.039 0.000 1.462 54 N HN 0.519 nan 8.380 nan 0.000 0.555 55 F N 0.260 120.269 119.950 0.098 0.000 2.665 55 F HA 0.599 5.160 4.527 0.057 0.000 0.308 55 F C -0.415 175.478 175.800 0.155 0.000 1.112 55 F CA -1.053 57.010 58.000 0.105 0.000 0.972 55 F CB 1.039 40.102 39.000 0.106 0.000 1.295 55 F HN 0.121 nan 8.300 nan 0.000 0.440 56 S N 1.067 116.891 115.700 0.206 0.000 2.545 56 S HA 0.425 4.931 4.470 0.060 0.000 0.275 56 S C 0.694 175.402 174.600 0.181 0.000 1.299 56 S CA -0.084 58.184 58.200 0.114 0.000 1.048 56 S CB 1.260 64.511 63.200 0.085 0.000 0.938 56 S HN 1.378 nan 8.310 nan 0.000 0.496 57 V N 2.961 122.922 119.914 0.079 0.000 3.649 57 V HA 0.495 4.651 4.120 0.060 0.000 0.275 57 V C 0.948 177.075 176.094 0.055 0.000 1.281 57 V CA 0.175 62.524 62.300 0.082 0.000 1.143 57 V CB -1.374 30.413 31.823 -0.060 0.000 0.892 57 V HN 0.896 nan 8.190 nan 0.000 0.441 58 A N 0.679 123.530 122.820 0.051 0.000 2.511 58 A HA 0.348 4.704 4.320 0.060 0.000 0.242 58 A C 1.056 178.671 177.584 0.052 0.000 1.069 58 A CA 0.796 52.858 52.037 0.042 0.000 0.763 58 A CB -0.214 18.813 19.000 0.044 0.000 1.001 58 A HN 0.782 nan 8.150 nan 0.000 0.498 59 Q N -1.006 118.821 119.800 0.045 0.000 2.416 59 Q HA -0.221 4.154 4.340 0.060 0.000 0.235 59 Q C -0.076 175.955 176.000 0.050 0.000 0.773 59 Q CA 0.990 56.824 55.803 0.051 0.000 1.286 59 Q CB -2.708 26.073 28.738 0.071 0.000 1.556 59 Q HN 0.806 nan 8.270 nan 0.000 0.650 60 c N 0.485 119.116 118.600 0.052 0.000 2.335 60 c HA 0.561 5.167 4.570 0.060 0.000 0.363 60 c C 0.673 174.792 174.090 0.049 0.000 1.198 60 c CA -0.606 55.758 56.329 0.058 0.000 2.279 60 c CB 1.384 43.950 42.510 0.094 0.000 2.334 60 c HN 0.437 nan 8.230 nan 0.000 0.559 61 Q N 0.648 120.479 119.800 0.051 0.000 2.309 61 Q HA 0.683 5.059 4.340 0.060 0.000 0.264 61 Q C -1.737 174.303 176.000 0.067 0.000 1.008 61 Q CA -0.438 55.394 55.803 0.047 0.000 0.853 61 Q CB 1.014 29.775 28.738 0.039 0.000 1.314 61 Q HN 0.715 nan 8.270 nan 0.000 0.448 62 L N 4.341 125.602 121.223 0.063 0.000 2.296 62 L HA 0.539 4.915 4.340 0.060 0.000 0.286 62 L C -0.396 176.530 176.870 0.093 0.000 1.023 62 L CA -0.407 54.490 54.840 0.094 0.000 0.812 62 L CB 1.448 43.544 42.059 0.063 0.000 1.223 62 L HN 0.664 nan 8.230 nan 0.000 0.421 63 M N 3.158 122.835 119.600 0.128 0.000 2.530 63 M HA 0.499 5.015 4.480 0.060 0.000 0.307 63 M C -1.023 175.371 176.300 0.156 0.000 1.161 63 M CA -0.766 54.600 55.300 0.110 0.000 0.903 63 M CB 2.881 35.531 32.600 0.083 0.000 1.711 63 M HN 0.398 nan 8.290 nan 0.000 0.451 64 K N 0.762 121.239 120.400 0.128 0.000 2.259 64 K HA 0.751 5.107 4.320 0.060 0.000 0.252 64 K C -0.803 175.869 176.600 0.119 0.000 0.936 64 K CA -0.607 55.772 56.287 0.153 0.000 0.810 64 K CB 2.503 35.077 32.500 0.123 0.000 1.143 64 K HN 0.648 nan 8.250 nan 0.000 0.427 65 T N 0.244 114.878 114.554 0.133 0.000 2.843 65 T HA 0.240 4.626 4.350 0.060 0.000 0.302 65 T C -0.725 174.036 174.700 0.101 0.000 1.232 65 T CA -0.521 61.639 62.100 0.099 0.000 1.009 65 T CB 1.299 70.220 68.868 0.088 0.000 1.254 65 T HN 0.530 nan 8.240 nan 0.000 0.504 66 E N 1.135 121.378 120.200 0.071 0.000 2.562 66 E HA 0.263 4.649 4.350 0.060 0.000 0.214 66 E C -0.066 176.552 176.600 0.030 0.000 0.979 66 E CA -0.089 56.345 56.400 0.056 0.000 1.002 66 E CB 0.698 30.424 29.700 0.043 0.000 1.048 66 E HN 0.297 nan 8.360 nan 0.000 0.488 67 R N 1.068 121.590 120.500 0.037 0.000 2.686 67 R HA 0.321 4.697 4.340 0.060 0.000 0.283 67 R C -1.784 174.547 176.300 0.052 0.000 0.978 67 R CA -1.668 54.446 56.100 0.023 0.000 0.897 67 R CB 1.102 31.414 30.300 0.019 0.000 1.192 67 R HN -0.152 nan 8.270 nan 0.000 0.457 68 P HA 0.021 nan 4.420 nan 0.000 0.229 68 P C -0.392 176.852 177.300 -0.093 0.000 1.160 68 P CA 0.592 63.691 63.100 -0.001 0.000 0.777 68 P CB 0.779 32.498 31.700 0.032 0.000 0.814 69 R N 1.358 121.768 120.500 -0.150 0.000 2.514 69 R HA 0.428 4.803 4.340 0.060 0.000 0.301 69 R C -2.414 173.812 176.300 -0.123 0.000 0.962 69 R CA -2.372 53.530 56.100 -0.331 0.000 0.882 69 R CB 1.219 30.992 30.300 -0.878 0.000 1.143 69 R HN 0.092 nan 8.270 nan 0.000 0.452 70 P HA -0.071 nan 4.420 nan 0.000 0.272 70 P C -0.728 176.687 177.300 0.191 0.000 1.240 70 P CA -0.182 62.956 63.100 0.063 0.000 0.791 70 P CB 0.420 32.150 31.700 0.051 0.000 0.978 71 N N -2.116 116.686 118.700 0.170 0.000 2.740 71 N HA -0.107 4.669 4.740 0.060 0.000 0.248 71 N C -0.566 175.120 175.510 0.293 0.000 1.062 71 N CA 1.065 54.235 53.050 0.201 0.000 0.704 71 N CB -2.185 36.384 38.487 0.136 0.000 0.968 71 N HN 0.440 nan 8.380 nan 0.000 0.547 72 T N 1.072 115.792 114.554 0.277 0.000 2.875 72 T HA 0.658 5.044 4.350 0.060 0.000 0.284 72 T C 0.134 175.037 174.700 0.337 0.000 0.995 72 T CA -0.532 61.741 62.100 0.289 0.000 1.060 72 T CB 0.856 69.863 68.868 0.232 0.000 0.967 72 T HN 0.270 nan 8.240 nan 0.000 0.476 73 F N 1.092 121.173 119.950 0.219 0.000 2.565 73 F HA 0.850 5.395 4.527 0.029 0.000 0.313 73 F C -1.355 174.576 175.800 0.218 0.000 1.091 73 F CA -1.509 56.598 58.000 0.178 0.000 0.915 73 F CB 0.936 40.022 39.000 0.142 0.000 1.208 73 F HN 0.331 nan 8.300 nan 0.000 0.453 74 I N 4.044 124.785 120.570 0.285 0.000 2.509 74 I HA 0.437 4.643 4.170 0.060 0.000 0.293 74 I C -0.779 175.472 176.117 0.224 0.000 1.020 74 I CA -0.839 60.555 61.300 0.156 0.000 1.088 74 I CB 2.268 40.304 38.000 0.059 0.000 1.267 74 I HN 0.592 nan 8.210 nan 0.000 0.430 75 I N 6.048 126.750 120.570 0.221 0.000 2.330 75 I HA 0.433 4.639 4.170 0.060 0.000 0.289 75 I C -0.081 176.086 176.117 0.083 0.000 1.001 75 I CA -0.499 60.930 61.300 0.216 0.000 1.193 75 I CB 1.203 39.429 38.000 0.375 0.000 1.345 75 I HN 0.519 nan 8.210 nan 0.000 0.461 76 R N 6.335 126.870 120.500 0.058 0.000 2.437 76 R HA 0.697 5.072 4.340 0.060 0.000 0.310 76 R C -1.667 174.641 176.300 0.012 0.000 0.955 76 R CA -0.296 55.807 56.100 0.004 0.000 0.851 76 R CB 1.493 31.795 30.300 0.004 0.000 1.161 76 R HN 0.726 nan 8.270 nan 0.000 0.446 77 c N 5.512 124.100 118.600 -0.020 0.000 2.441 77 c HA 0.419 5.025 4.570 0.060 0.000 0.318 77 c C -0.094 173.976 174.090 -0.032 0.000 1.222 77 c CA -1.003 55.319 56.329 -0.012 0.000 1.474 77 c CB 0.999 43.501 42.510 -0.013 0.000 2.125 77 c HN 0.724 nan 8.230 nan 0.000 0.479 78 L N 3.067 124.291 121.223 0.002 0.000 2.315 78 L HA 0.331 4.707 4.340 0.060 0.000 0.278 78 L C 0.130 177.022 176.870 0.037 0.000 1.088 78 L CA 0.296 55.149 54.840 0.023 0.000 0.899 78 L CB -0.014 42.080 42.059 0.058 0.000 1.277 78 L HN 0.740 nan 8.230 nan 0.000 0.431 79 Q N 3.439 123.197 119.800 -0.071 0.000 2.509 79 Q HA 0.186 4.562 4.340 0.060 0.000 0.230 79 Q C -0.537 175.449 176.000 -0.023 0.000 1.089 79 Q CA -0.229 55.396 55.803 -0.297 0.000 0.901 79 Q CB 0.618 29.000 28.738 -0.593 0.000 1.208 79 Q HN 0.596 nan 8.270 nan 0.000 0.529 80 W N -0.489 120.814 121.300 0.006 0.000 2.251 80 W HA -0.435 4.261 4.660 0.060 0.000 0.290 80 W C 1.674 178.194 176.519 0.000 0.000 1.848 80 W CA 0.982 58.330 57.345 0.004 0.000 2.012 80 W CB -1.442 28.021 29.460 0.005 0.000 0.939 80 W HN 0.592 nan 8.180 nan 0.000 0.450 81 T N -2.501 112.227 114.554 0.291 0.000 3.023 81 T HA 0.237 4.623 4.350 0.060 0.000 0.253 81 T C 0.235 174.983 174.700 0.080 0.000 1.038 81 T CA 0.915 63.100 62.100 0.142 0.000 0.962 81 T CB 0.155 69.089 68.868 0.110 0.000 1.018 81 T HN 0.128 nan 8.240 nan 0.000 0.521 82 T N 2.573 117.162 114.554 0.059 0.000 2.837 82 T HA 0.584 4.969 4.350 0.060 0.000 0.285 82 T C -0.505 174.171 174.700 -0.040 0.000 0.984 82 T CA -0.431 61.662 62.100 -0.012 0.000 1.049 82 T CB 1.689 70.523 68.868 -0.056 0.000 0.947 82 T HN 0.078 nan 8.240 nan 0.000 0.472 83 V N 5.307 125.192 119.914 -0.048 0.000 2.347 83 V HA 0.349 4.505 4.120 0.060 0.000 0.280 83 V C -0.135 175.898 176.094 -0.102 0.000 1.021 83 V CA -0.892 61.372 62.300 -0.060 0.000 0.847 83 V CB 0.915 32.712 31.823 -0.042 0.000 0.990 83 V HN 0.712 nan 8.190 nan 0.000 0.444 84 I N 4.440 124.935 120.570 -0.125 0.000 2.353 84 I HA 0.489 4.695 4.170 0.060 0.000 0.293 84 I C 0.163 176.169 176.117 -0.185 0.000 0.992 84 I CA -0.176 61.014 61.300 -0.182 0.000 1.268 84 I CB 1.388 39.262 38.000 -0.211 0.000 1.387 84 I HN 0.751 nan 8.210 nan 0.000 0.478 85 E N 6.323 126.383 120.200 -0.233 0.000 2.260 85 E HA 0.444 4.830 4.350 0.060 0.000 0.266 85 E C -1.140 175.266 176.600 -0.322 0.000 0.887 85 E CA -0.750 55.520 56.400 -0.218 0.000 0.777 85 E CB 1.476 31.073 29.700 -0.172 0.000 1.205 85 E HN 0.361 nan 8.360 nan 0.000 0.414 86 R N 2.725 123.035 120.500 -0.316 0.000 2.480 86 R HA 0.425 4.800 4.340 0.060 0.000 0.306 86 R C -1.059 174.919 176.300 -0.535 0.000 0.958 86 R CA -0.668 55.151 56.100 -0.469 0.000 0.861 86 R CB 1.954 32.020 30.300 -0.390 0.000 1.171 86 R HN 0.484 nan 8.270 nan 0.000 0.445 87 T N 3.955 118.005 114.554 -0.840 0.000 2.797 87 T HA 0.655 5.041 4.350 0.060 0.000 0.279 87 T C -0.526 173.556 174.700 -1.030 0.000 0.991 87 T CA -0.292 61.379 62.100 -0.714 0.000 0.979 87 T CB 0.601 69.178 68.868 -0.485 0.000 0.943 87 T HN 0.243 nan 8.240 nan 0.000 0.444 88 F N 1.059 120.764 119.950 -0.407 0.000 2.603 88 F HA 0.608 5.162 4.527 0.045 0.000 0.317 88 F C 0.037 175.769 175.800 -0.114 0.000 1.066 88 F CA -1.136 56.623 58.000 -0.402 0.000 0.941 88 F CB 1.805 40.135 39.000 -1.116 0.000 1.291 88 F HN 0.617 nan 8.300 nan 0.000 0.472 89 H N 0.784 120.010 119.070 0.261 0.000 2.806 89 H HA 0.803 5.390 4.556 0.053 0.000 0.367 89 H C -1.778 173.713 175.328 0.271 0.000 1.136 89 H CA -0.914 55.233 56.048 0.165 0.000 1.178 89 H CB 1.823 31.482 29.762 -0.171 0.000 1.718 89 H HN 0.544 nan 8.280 nan 0.000 0.540 90 V N 1.747 121.378 119.914 -0.472 0.000 3.040 90 V HA 0.398 4.554 4.120 0.060 0.000 0.312 90 V C 1.030 176.806 176.094 -0.530 0.000 1.115 90 V CA -0.783 61.357 62.300 -0.267 0.000 0.998 90 V CB 1.959 33.849 31.823 0.112 0.000 1.042 90 V HN 1.009 nan 8.190 nan 0.000 0.433 91 E N 1.100 121.192 120.200 -0.180 0.000 2.204 91 E HA -0.030 4.356 4.350 0.060 0.000 0.194 91 E C 0.777 177.380 176.600 0.005 0.000 0.989 91 E CA 1.464 57.827 56.400 -0.062 0.000 0.824 91 E CB 0.203 29.930 29.700 0.045 0.000 0.756 91 E HN 1.016 nan 8.360 nan 0.000 0.477 92 T N -3.352 111.217 114.554 0.025 0.000 2.907 92 T HA 0.312 4.698 4.350 0.060 0.000 0.292 92 T C -2.175 172.560 174.700 0.059 0.000 1.043 92 T CA -1.868 60.260 62.100 0.046 0.000 1.003 92 T CB 1.931 70.827 68.868 0.047 0.000 1.084 92 T HN -0.252 nan 8.240 nan 0.000 0.483 93 P HA -0.035 nan 4.420 nan 0.000 0.221 93 P C 0.823 178.151 177.300 0.047 0.000 1.150 93 P CA 1.046 64.181 63.100 0.059 0.000 0.800 93 P CB 0.269 31.997 31.700 0.048 0.000 0.787 94 E N 0.783 121.006 120.200 0.038 0.000 2.077 94 E HA -0.162 4.224 4.350 0.060 0.000 0.193 94 E C 2.101 178.718 176.600 0.029 0.000 0.989 94 E CA 1.229 57.643 56.400 0.023 0.000 0.800 94 E CB -0.792 28.919 29.700 0.018 0.000 0.746 94 E HN 0.442 nan 8.360 nan 0.000 0.452 95 E N 0.249 120.488 120.200 0.065 0.000 2.110 95 E HA -0.179 4.207 4.350 0.060 0.000 0.193 95 E C 2.170 178.869 176.600 0.165 0.000 0.988 95 E CA 0.805 57.275 56.400 0.117 0.000 0.804 95 E CB -0.094 29.709 29.700 0.172 0.000 0.745 95 E HN 0.102 nan 8.360 nan 0.000 0.458 96 R N 1.149 121.728 120.500 0.132 0.000 2.081 96 R HA -0.194 4.182 4.340 0.060 0.000 0.235 96 R C 2.111 178.381 176.300 -0.050 0.000 1.131 96 R CA 1.527 57.678 56.100 0.086 0.000 0.960 96 R CB 0.024 30.412 30.300 0.147 0.000 0.856 96 R HN -0.034 nan 8.270 nan 0.000 0.436 97 E N 0.722 120.909 120.200 -0.022 0.000 2.110 97 E HA -0.207 4.178 4.350 0.060 0.000 0.193 97 E C 1.655 178.197 176.600 -0.096 0.000 0.988 97 E CA 1.591 57.957 56.400 -0.057 0.000 0.804 97 E CB -0.014 29.667 29.700 -0.032 0.000 0.745 97 E HN 0.430 nan 8.360 nan 0.000 0.458 98 E N -1.084 119.060 120.200 -0.094 0.000 2.038 98 E HA -0.208 4.178 4.350 0.060 0.000 0.195 98 E C 1.740 178.179 176.600 -0.270 0.000 1.000 98 E CA 1.556 57.847 56.400 -0.183 0.000 0.803 98 E CB -0.263 29.317 29.700 -0.200 0.000 0.750 98 E HN 0.385 nan 8.360 nan 0.000 0.448 99 W N 0.471 121.604 121.300 -0.280 0.000 2.379 99 W HA -0.147 4.548 4.660 0.058 0.000 0.307 99 W C 2.860 179.071 176.519 -0.514 0.000 1.200 99 W CA 1.927 59.023 57.345 -0.416 0.000 1.297 99 W CB -0.625 28.480 29.460 -0.593 0.000 1.140 99 W HN 0.239 nan 8.180 nan 0.000 0.507 100 T N -3.484 110.871 114.554 -0.331 0.000 2.788 100 T HA -0.192 4.194 4.350 0.060 0.000 0.268 100 T C 1.574 176.174 174.700 -0.167 0.000 1.044 100 T CA 1.926 63.852 62.100 -0.291 0.000 1.139 100 T CB -1.055 67.672 68.868 -0.235 0.000 0.867 100 T HN -0.025 nan 8.240 nan 0.000 0.454 101 T N 2.042 116.508 114.554 -0.147 0.000 2.746 101 T HA 0.116 4.502 4.350 0.060 0.000 0.267 101 T C 2.483 177.106 174.700 -0.128 0.000 1.039 101 T CA 1.274 63.303 62.100 -0.118 0.000 1.142 101 T CB -0.831 67.971 68.868 -0.109 0.000 0.866 101 T HN 0.612 nan 8.240 nan 0.000 0.444 102 A N 1.206 123.926 122.820 -0.166 0.000 1.877 102 A HA -0.037 4.319 4.320 0.060 0.000 0.216 102 A C 2.283 179.780 177.584 -0.144 0.000 1.186 102 A CA 1.328 53.262 52.037 -0.172 0.000 0.620 102 A CB -0.819 18.028 19.000 -0.255 0.000 0.822 102 A HN 0.517 nan 8.150 nan 0.000 0.443 103 I N -0.917 119.560 120.570 -0.155 0.000 2.179 103 I HA -0.284 3.922 4.170 0.060 0.000 0.242 103 I C 2.769 178.815 176.117 -0.119 0.000 1.088 103 I CA 1.815 63.009 61.300 -0.176 0.000 1.357 103 I CB -0.306 37.556 38.000 -0.230 0.000 1.051 103 I HN 0.382 nan 8.210 nan 0.000 0.409 104 Q N 0.707 120.448 119.800 -0.098 0.000 2.124 104 Q HA -0.168 4.207 4.340 0.060 0.000 0.202 104 Q C 2.099 178.065 176.000 -0.057 0.000 0.977 104 Q CA 2.235 57.999 55.803 -0.064 0.000 0.850 104 Q CB -0.383 28.321 28.738 -0.055 0.000 0.901 104 Q HN 0.402 nan 8.270 nan 0.000 0.429 105 T N -0.568 113.945 114.554 -0.068 0.000 2.777 105 T HA -0.088 4.298 4.350 0.060 0.000 0.266 105 T C 1.745 176.414 174.700 -0.051 0.000 1.040 105 T CA 1.333 63.398 62.100 -0.057 0.000 1.141 105 T CB -0.289 68.539 68.868 -0.066 0.000 0.868 105 T HN 0.095 nan 8.240 nan 0.000 0.444 106 V N 1.684 121.561 119.914 -0.062 0.000 2.307 106 V HA -0.147 4.009 4.120 0.060 0.000 0.245 106 V C 2.889 178.961 176.094 -0.037 0.000 1.045 106 V CA 1.683 63.953 62.300 -0.051 0.000 1.024 106 V CB -1.186 30.598 31.823 -0.065 0.000 0.651 106 V HN 0.518 nan 8.190 nan 0.000 0.449 107 A N -0.069 122.727 122.820 -0.041 0.000 1.902 107 A HA -0.254 4.102 4.320 0.060 0.000 0.217 107 A C 1.981 179.557 177.584 -0.013 0.000 1.181 107 A CA 2.068 54.092 52.037 -0.021 0.000 0.623 107 A CB -0.647 18.341 19.000 -0.019 0.000 0.818 107 A HN 0.535 nan 8.150 nan 0.000 0.443 108 D N -0.293 120.096 120.400 -0.019 0.000 2.144 108 D HA -0.073 4.603 4.640 0.060 0.000 0.199 108 D C 2.079 178.373 176.300 -0.011 0.000 0.984 108 D CA 1.430 55.422 54.000 -0.013 0.000 0.834 108 D CB -0.738 40.052 40.800 -0.018 0.000 0.955 108 D HN 0.431 nan 8.370 nan 0.000 0.465 109 G N 0.679 109.470 108.800 -0.015 0.000 2.418 109 G HA2 -0.199 3.797 3.960 0.060 0.000 0.217 109 G HA3 -0.199 3.797 3.960 0.060 0.000 0.217 109 G C 1.746 176.643 174.900 -0.005 0.000 1.158 109 G CA 0.337 45.430 45.100 -0.011 0.000 0.771 109 G HN 0.265 nan 8.290 nan 0.000 0.545 110 L N -0.022 121.200 121.223 -0.003 0.000 2.141 110 L HA 0.028 4.403 4.340 0.060 0.000 0.209 110 L C 2.764 179.639 176.870 0.008 0.000 1.094 110 L CA 1.221 56.064 54.840 0.005 0.000 0.763 110 L CB -0.285 41.779 42.059 0.009 0.000 0.908 110 L HN 0.205 nan 8.230 nan 0.000 0.437 111 K N 0.690 121.093 120.400 0.005 0.000 2.097 111 K HA -0.238 4.118 4.320 0.060 0.000 0.205 111 K C 2.217 178.817 176.600 -0.000 0.000 1.050 111 K CA 1.288 57.578 56.287 0.005 0.000 0.938 111 K CB 0.138 32.640 32.500 0.003 0.000 0.718 111 K HN -0.068 nan 8.250 nan 0.000 0.442 112 K N 1.392 121.791 120.400 -0.001 0.000 2.057 112 K HA -0.195 4.161 4.320 0.060 0.000 0.207 112 K C 2.085 178.684 176.600 -0.001 0.000 1.049 112 K CA 1.710 57.996 56.287 -0.002 0.000 0.931 112 K CB -0.205 32.294 32.500 -0.001 0.000 0.714 112 K HN 0.250 nan 8.250 nan 0.000 0.440 113 Q N 0.219 120.021 119.800 0.002 0.000 2.124 113 Q HA -0.217 4.159 4.340 0.060 0.000 0.202 113 Q C 2.018 178.019 176.000 0.003 0.000 0.977 113 Q CA 1.880 57.686 55.803 0.004 0.000 0.850 113 Q CB -0.129 28.614 28.738 0.007 0.000 0.901 113 Q HN 0.532 nan 8.270 nan 0.000 0.429 114 E N 0.249 120.451 120.200 0.003 0.000 2.051 114 E HA -0.236 4.150 4.350 0.060 0.000 0.192 114 E C 1.692 178.283 176.600 -0.015 0.000 0.991 114 E CA 1.493 57.894 56.400 0.001 0.000 0.799 114 E CB 0.023 29.728 29.700 0.008 0.000 0.748 114 E HN 0.469 nan 8.360 nan 0.000 0.449 115 E N 0.423 120.610 120.200 -0.022 0.000 2.085 115 E HA -0.213 4.173 4.350 0.060 0.000 0.194 115 E C 2.045 178.619 176.600 -0.044 0.000 0.994 115 E CA 1.285 57.658 56.400 -0.045 0.000 0.801 115 E CB -0.109 29.567 29.700 -0.039 0.000 0.743 115 E HN 0.401 nan 8.360 nan 0.000 0.453 116 E N 0.453 120.642 120.200 -0.017 0.000 2.268 116 E HA -0.180 4.206 4.350 0.060 0.000 0.195 116 E C 1.963 178.562 176.600 -0.002 0.000 0.995 116 E CA 0.607 57.006 56.400 -0.003 0.000 0.836 116 E CB 0.077 29.781 29.700 0.008 0.000 0.763 116 E HN 0.282 nan 8.360 nan 0.000 0.491 117 E N -0.056 120.138 120.200 -0.010 0.000 2.166 117 E HA -0.057 4.328 4.350 0.060 0.000 0.192 117 E C 1.742 178.330 176.600 -0.019 0.000 0.967 117 E CA 0.339 56.735 56.400 -0.006 0.000 0.840 117 E CB 0.319 30.019 29.700 -0.000 0.000 0.795 117 E HN 0.127 nan 8.360 nan 0.000 0.470 118 M N 1.140 120.715 119.600 -0.041 0.000 2.501 118 M HA 0.122 4.638 4.480 0.060 0.000 0.261 118 M C -0.136 176.092 176.300 -0.121 0.000 1.129 118 M CA 0.494 55.756 55.300 -0.064 0.000 1.126 118 M CB -0.407 32.156 32.600 -0.062 0.000 1.359 118 M HN -0.144 nan 8.290 nan 0.000 0.471 119 D N 0.961 121.258 120.400 -0.172 0.000 2.308 119 D HA 0.228 4.904 4.640 0.060 0.000 0.251 119 D C 0.025 176.175 176.300 -0.250 0.000 1.127 119 D CA -0.071 53.695 54.000 -0.390 0.000 0.876 119 D CB 0.233 40.742 40.800 -0.485 0.000 1.176 119 D HN 0.142 nan 8.370 nan 0.000 0.446 120 F N 0.073 120.025 119.950 0.003 0.000 2.907 120 F HA -0.338 4.225 4.527 0.061 0.000 0.244 120 F C 1.176 176.977 175.800 0.002 0.000 1.007 120 F CA 0.199 58.200 58.000 0.002 0.000 0.872 120 F CB -1.208 37.793 39.000 0.002 0.000 0.767 120 F HN 0.183 nan 8.300 nan 0.000 0.837 121 R N 0.000 120.564 120.500 0.106 0.000 2.786 121 R HA 0.000 4.376 4.340 0.060 0.000 0.208 121 R CA 0.000 56.140 56.100 0.067 0.000 0.921 121 R CB 0.000 30.316 30.300 0.026 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535