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 1ag0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAEcSVDIQG NDQMQFNTNA ITVDKScKQF TVNLSHPGNL PKNVMGHNWV DATA SEQUENCE LSTAADMQGV VTDGMASGLD KDYLKPDDSR VIAHTKLIGS GEKDSVTFDV DATA SEQUENCE SKLKEGEQYM FFDTFPGHSA LMKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 nan 52.037 nan 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 A N -0.687 122.139 122.820 0.010 0.000 0.000 2 A HA 0.793 5.113 4.320 -0.001 0.000 0.000 2 A C -1.898 nan 177.584 nan 0.000 0.000 2 A CA -0.100 51.939 52.037 0.003 0.000 0.000 2 A CB 1.030 nan 19.000 nan 0.000 0.000 2 A HN 1.388 nan 8.150 nan 0.000 0.000 3 E N -1.414 118.795 120.200 0.015 0.000 0.000 3 E HA 0.327 4.676 4.350 -0.001 0.000 0.000 3 E C -1.520 175.104 176.600 0.040 0.000 0.000 3 E CA -0.117 56.284 56.400 0.002 0.000 0.000 3 E CB 1.234 30.939 29.700 0.009 0.000 0.000 3 E HN 0.954 nan 8.360 nan 0.000 0.000 4 c N 1.609 120.173 118.600 -0.060 0.000 2.994 4 c HA 0.423 4.992 4.570 -0.001 0.000 0.250 4 c C 0.343 173.993 174.090 -0.733 0.000 1.814 4 c CA -0.367 55.891 56.329 -0.118 0.000 1.730 4 c CB -0.664 41.805 42.510 -0.068 0.000 3.258 4 c HN 0.497 nan 8.230 nan 0.000 0.472 5 S N 0.064 115.400 115.700 -0.607 0.000 2.546 5 S HA 0.852 5.321 4.470 -0.001 0.000 0.274 5 S C -1.422 172.893 174.600 -0.475 0.000 1.121 5 S CA -0.473 57.305 58.200 -0.703 0.000 0.887 5 S CB 2.210 65.168 63.200 -0.404 0.000 1.094 5 S HN 0.487 nan 8.310 nan 0.000 0.474 6 V N 1.606 121.245 119.914 -0.459 0.000 2.851 6 V HA 0.575 4.695 4.120 -0.001 0.000 0.307 6 V C -2.093 173.841 176.094 -0.267 0.000 1.129 6 V CA -0.639 61.513 62.300 -0.247 0.000 0.932 6 V CB 2.305 34.069 31.823 -0.099 0.000 1.024 6 V HN 1.034 nan 8.190 nan 0.000 0.426 7 D N 6.862 127.149 120.400 -0.187 0.000 2.467 7 D HA 0.444 5.084 4.640 -0.001 0.000 0.220 7 D C -0.115 176.092 176.300 -0.155 0.000 1.103 7 D CA -0.036 53.864 54.000 -0.167 0.000 0.886 7 D CB 0.805 41.539 40.800 -0.109 0.000 1.025 7 D HN 0.394 nan 8.370 nan 0.000 0.514 8 I N 1.859 122.295 120.570 -0.224 0.000 2.342 8 I HA 0.217 4.387 4.170 -0.001 0.000 0.291 8 I C 0.594 176.683 176.117 -0.047 0.000 1.010 8 I CA -0.381 60.793 61.300 -0.211 0.000 1.308 8 I CB 0.855 38.581 38.000 -0.456 0.000 1.400 8 I HN 0.165 nan 8.210 nan 0.000 0.488 9 Q N 3.200 123.035 119.800 0.059 0.000 2.248 9 Q HA 0.721 5.060 4.340 -0.001 0.000 0.263 9 Q C -0.250 175.878 176.000 0.213 0.000 1.007 9 Q CA -0.743 55.128 55.803 0.114 0.000 0.877 9 Q CB 2.806 31.583 28.738 0.064 0.000 1.315 9 Q HN 0.874 nan 8.270 nan 0.000 0.454 10 G N 1.909 110.730 108.800 0.036 0.000 2.707 10 G HA2 0.402 4.362 3.960 -0.001 0.000 0.299 10 G HA3 0.402 4.362 3.960 -0.001 0.000 0.299 10 G C -1.151 173.557 174.900 -0.320 0.000 1.442 10 G CA -0.521 44.416 45.100 -0.271 0.000 1.009 10 G HN 0.649 nan 8.290 nan 0.000 0.515 11 N N 0.428 118.977 118.700 -0.252 0.000 2.815 11 N HA 0.329 5.069 4.740 -0.001 0.000 0.315 11 N C -0.025 175.511 175.510 0.044 0.000 1.320 11 N CA -0.941 52.058 53.050 -0.086 0.000 0.846 11 N CB 1.023 39.499 38.487 -0.018 0.000 1.344 11 N HN 0.142 nan 8.380 nan 0.000 0.593 12 D N -0.941 119.521 120.400 0.104 0.000 2.350 12 D HA -0.059 4.581 4.640 -0.001 0.000 0.216 12 D C 0.471 176.784 176.300 0.021 0.000 0.968 12 D CA 1.014 55.075 54.000 0.103 0.000 0.894 12 D CB 0.048 40.901 40.800 0.088 0.000 0.909 12 D HN 0.441 nan 8.370 nan 0.000 0.520 13 Q N -0.389 119.405 119.800 -0.010 0.000 2.280 13 Q HA 0.245 4.584 4.340 -0.001 0.000 0.202 13 Q C 0.494 176.432 176.000 -0.105 0.000 0.903 13 Q CA -0.248 55.527 55.803 -0.046 0.000 0.948 13 Q CB -0.248 28.468 28.738 -0.035 0.000 1.058 13 Q HN 0.152 nan 8.270 nan 0.000 0.493 14 M N 0.985 120.503 119.600 -0.137 0.000 2.297 14 M HA -0.295 4.185 4.480 -0.001 0.000 0.200 14 M C -1.268 174.832 176.300 -0.333 0.000 0.414 14 M CA 0.688 55.809 55.300 -0.299 0.000 0.449 14 M CB -0.730 31.646 32.600 -0.373 0.000 1.436 14 M HN 0.366 nan 8.290 nan 0.000 0.912 15 Q N -0.447 119.161 119.800 -0.321 0.000 2.340 15 Q HA 0.574 4.914 4.340 -0.001 0.000 0.276 15 Q C -1.302 174.575 176.000 -0.204 0.000 1.048 15 Q CA -1.047 54.606 55.803 -0.250 0.000 0.832 15 Q CB 1.310 29.988 28.738 -0.101 0.000 1.373 15 Q HN 0.165 nan 8.270 nan 0.000 0.409 16 F N 2.634 122.544 119.950 -0.067 0.000 2.382 16 F HA 0.127 4.654 4.527 -0.001 0.000 0.331 16 F C 1.625 177.440 175.800 0.025 0.000 1.121 16 F CA -0.615 57.390 58.000 0.007 0.000 1.183 16 F CB 0.859 39.963 39.000 0.173 0.000 1.207 16 F HN 0.804 nan 8.300 nan 0.000 0.555 17 N N -0.396 118.459 118.700 0.258 0.000 2.467 17 N HA -0.066 4.674 4.740 -0.001 0.000 0.184 17 N C 0.138 175.726 175.510 0.129 0.000 1.106 17 N CA 0.532 53.663 53.050 0.136 0.000 0.892 17 N CB 0.034 38.571 38.487 0.082 0.000 0.969 17 N HN 0.523 nan 8.380 nan 0.000 0.454 18 T N -0.647 114.015 114.554 0.179 0.000 2.868 18 T HA 0.438 4.788 4.350 -0.001 0.000 0.306 18 T C -0.917 173.960 174.700 0.294 0.000 1.224 18 T CA -0.707 61.492 62.100 0.165 0.000 1.012 18 T CB 1.009 69.928 68.868 0.086 0.000 1.221 18 T HN 0.367 nan 8.240 nan 0.000 0.499 19 N N 1.154 120.021 118.700 0.278 0.000 2.194 19 N HA 0.565 5.305 4.740 -0.001 0.000 0.231 19 N C -0.522 175.191 175.510 0.339 0.000 1.247 19 N CA -0.397 52.846 53.050 0.322 0.000 0.884 19 N CB 1.272 39.860 38.487 0.168 0.000 1.146 19 N HN 0.673 nan 8.380 nan 0.000 0.516 20 A N 0.388 123.424 122.820 0.359 0.000 2.540 20 A HA 0.690 5.009 4.320 -0.001 0.000 0.297 20 A C -1.766 175.958 177.584 0.232 0.000 1.056 20 A CA -0.565 51.661 52.037 0.315 0.000 0.700 20 A CB 1.055 20.162 19.000 0.177 0.000 1.280 20 A HN 0.201 nan 8.150 nan 0.000 0.398 21 I N 1.455 122.163 120.570 0.230 0.000 2.582 21 I HA 0.555 4.725 4.170 -0.001 0.000 0.292 21 I C -0.341 175.819 176.117 0.073 0.000 1.066 21 I CA -0.294 61.072 61.300 0.110 0.000 1.053 21 I CB 2.945 40.982 38.000 0.061 0.000 1.241 21 I HN 0.675 nan 8.210 nan 0.000 0.421 22 T N 3.946 118.513 114.554 0.020 0.000 2.812 22 T HA 0.616 4.965 4.350 -0.001 0.000 0.282 22 T C -0.432 174.199 174.700 -0.116 0.000 0.990 22 T CA -0.814 61.278 62.100 -0.014 0.000 0.960 22 T CB 1.410 70.290 68.868 0.020 0.000 0.948 22 T HN 0.315 nan 8.240 nan 0.000 0.438 23 V N -0.020 119.767 119.914 -0.211 0.000 2.370 23 V HA 0.465 4.584 4.120 -0.001 0.000 0.283 23 V C 0.025 176.040 176.094 -0.132 0.000 1.023 23 V CA -0.973 61.106 62.300 -0.369 0.000 0.857 23 V CB 1.395 32.824 31.823 -0.657 0.000 0.985 23 V HN 0.876 nan 8.190 nan 0.000 0.443 24 D N 3.821 124.194 120.400 -0.045 0.000 2.382 24 D HA 0.096 4.736 4.640 -0.001 0.000 0.259 24 D C 1.092 177.386 176.300 -0.009 0.000 1.224 24 D CA 0.051 54.049 54.000 -0.003 0.000 0.894 24 D CB 1.298 42.115 40.800 0.028 0.000 1.127 24 D HN 0.664 nan 8.370 nan 0.000 0.487 25 K N 1.315 121.711 120.400 -0.006 0.000 2.218 25 K HA -0.187 4.132 4.320 -0.001 0.000 0.205 25 K C 1.996 178.597 176.600 0.001 0.000 1.046 25 K CA 1.129 57.416 56.287 -0.001 0.000 0.933 25 K CB -0.028 32.477 32.500 0.009 0.000 0.728 25 K HN 0.323 nan 8.250 nan 0.000 0.454 26 S N 0.636 116.338 115.700 0.004 0.000 2.419 26 S HA -0.119 4.350 4.470 -0.001 0.000 0.233 26 S C 0.993 175.593 174.600 0.001 0.000 1.016 26 S CA 0.338 58.540 58.200 0.003 0.000 0.974 26 S CB -0.527 62.675 63.200 0.005 0.000 0.786 26 S HN 0.290 nan 8.310 nan 0.000 0.492 27 c N 4.006 122.610 118.600 0.007 0.000 2.657 27 c HA 0.291 4.860 4.570 -0.001 0.000 0.420 27 c C 2.039 176.121 174.090 -0.014 0.000 1.323 27 c CA -0.440 55.893 56.329 0.006 0.000 1.894 27 c CB 0.690 43.231 42.510 0.051 0.000 2.681 27 c HN 0.657 nan 8.230 nan 0.000 0.613 28 K N 2.568 122.952 120.400 -0.027 0.000 2.242 28 K HA 0.014 4.334 4.320 -0.001 0.000 0.200 28 K C 0.534 177.102 176.600 -0.052 0.000 1.050 28 K CA 0.828 57.096 56.287 -0.031 0.000 0.981 28 K CB 0.127 32.610 32.500 -0.028 0.000 0.795 28 K HN 0.928 nan 8.250 nan 0.000 0.477 29 Q N -1.133 118.621 119.800 -0.078 0.000 2.605 29 Q HA 0.607 4.946 4.340 -0.001 0.000 0.296 29 Q C -1.622 174.279 176.000 -0.166 0.000 1.056 29 Q CA -1.094 54.623 55.803 -0.144 0.000 0.778 29 Q CB 1.765 30.423 28.738 -0.134 0.000 1.497 29 Q HN 0.004 nan 8.270 nan 0.000 0.443 30 F N 0.874 120.478 119.950 -0.576 0.000 2.604 30 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 30 F C -1.500 173.920 175.800 -0.634 0.000 1.136 30 F CA -0.076 57.553 58.000 -0.619 0.000 0.989 30 F CB 2.414 40.949 39.000 -0.776 0.000 1.258 30 F HN 0.798 nan 8.300 nan 0.000 0.451 31 T N 4.409 118.427 114.554 -0.894 0.000 2.863 31 T HA 0.734 5.084 4.350 -0.001 0.000 0.285 31 T C -1.682 172.599 174.700 -0.699 0.000 1.009 31 T CA -0.580 61.176 62.100 -0.573 0.000 0.989 31 T CB 1.493 70.130 68.868 -0.384 0.000 1.004 31 T HN 1.045 nan 8.240 nan 0.000 0.455 32 V N 3.388 123.013 119.914 -0.482 0.000 2.604 32 V HA 0.676 4.795 4.120 -0.001 0.000 0.305 32 V C -1.203 174.632 176.094 -0.432 0.000 1.043 32 V CA -0.886 61.071 62.300 -0.572 0.000 0.888 32 V CB 1.818 33.056 31.823 -0.976 0.000 0.995 32 V HN 0.979 nan 8.190 nan 0.000 0.429 33 N N 5.301 123.789 118.700 -0.353 0.000 2.424 33 N HA 0.499 5.239 4.740 -0.001 0.000 0.271 33 N C -1.215 174.185 175.510 -0.184 0.000 0.985 33 N CA -0.288 52.629 53.050 -0.221 0.000 0.921 33 N CB 2.196 40.580 38.487 -0.172 0.000 1.149 33 N HN 0.708 nan 8.380 nan 0.000 0.492 34 L N 2.053 123.217 121.223 -0.098 0.000 2.313 34 L HA 0.508 4.847 4.340 -0.001 0.000 0.283 34 L C -0.135 176.773 176.870 0.064 0.000 1.013 34 L CA -0.286 54.552 54.840 -0.003 0.000 0.816 34 L CB 1.234 43.344 42.059 0.085 0.000 1.236 34 L HN 0.597 nan 8.230 nan 0.000 0.419 35 S N 2.679 118.431 115.700 0.086 0.000 2.634 35 S HA 0.565 5.035 4.470 -0.001 0.000 0.296 35 S C -0.854 173.857 174.600 0.185 0.000 1.104 35 S CA -0.695 57.578 58.200 0.121 0.000 0.920 35 S CB 1.533 64.778 63.200 0.075 0.000 1.111 35 S HN 0.733 nan 8.310 nan 0.000 0.493 36 H N 2.212 121.351 119.070 0.116 0.000 2.736 36 H HA 0.414 4.970 4.556 -0.000 0.000 0.271 36 H C -2.632 172.754 175.328 0.098 0.000 1.184 36 H CA -2.111 54.023 56.048 0.143 0.000 1.378 36 H CB 1.436 31.289 29.762 0.152 0.000 1.428 36 H HN 0.445 nan 8.280 nan 0.000 0.500 37 P HA 0.160 nan 4.420 nan 0.000 0.226 37 P C 0.620 178.051 177.300 0.219 0.000 1.758 37 P CA 0.142 63.349 63.100 0.179 0.000 0.896 37 P CB 0.027 31.785 31.700 0.096 0.000 1.784 38 G N 0.827 109.879 108.800 0.419 0.000 2.940 38 G HA2 0.287 4.247 3.960 -0.001 0.000 0.164 38 G HA3 0.287 4.247 3.960 -0.001 0.000 0.164 38 G C 0.448 175.422 174.900 0.123 0.000 1.326 38 G CA -0.186 45.103 45.100 0.314 0.000 1.020 38 G HN 0.087 nan 8.290 nan 0.000 0.586 39 N N -2.055 116.678 118.700 0.054 0.000 1.921 39 N HA 0.119 4.859 4.740 -0.001 0.000 0.237 39 N C -0.013 175.469 175.510 -0.047 0.000 1.352 39 N CA -0.183 52.864 53.050 -0.004 0.000 0.805 39 N CB 0.425 38.921 38.487 0.016 0.000 1.159 39 N HN 0.237 nan 8.380 nan 0.000 0.473 40 L N 3.728 124.921 121.223 -0.050 0.000 2.319 40 L HA 0.379 4.719 4.340 -0.001 0.000 0.280 40 L C -1.885 174.892 176.870 -0.156 0.000 1.099 40 L CA -1.427 53.370 54.840 -0.071 0.000 0.828 40 L CB 0.413 42.453 42.059 -0.033 0.000 1.150 40 L HN -0.118 nan 8.230 nan 0.000 0.442 41 P HA -0.098 nan 4.420 nan 0.000 0.271 41 P C 0.230 177.486 177.300 -0.074 0.000 1.233 41 P CA -0.204 62.844 63.100 -0.087 0.000 0.795 41 P CB 0.755 32.438 31.700 -0.028 0.000 0.936 42 K N 1.627 122.011 120.400 -0.025 0.000 2.281 42 K HA -0.188 4.132 4.320 -0.001 0.000 0.203 42 K C 1.397 178.111 176.600 0.190 0.000 1.046 42 K CA 1.985 58.310 56.287 0.062 0.000 0.938 42 K CB -0.401 32.151 32.500 0.087 0.000 0.737 42 K HN 0.515 nan 8.250 nan 0.000 0.458 43 N N -1.293 117.507 118.700 0.167 0.000 2.415 43 N HA -0.059 4.680 4.740 -0.001 0.000 0.176 43 N C 1.299 176.997 175.510 0.314 0.000 1.042 43 N CA 0.347 53.565 53.050 0.279 0.000 0.902 43 N CB 0.310 38.892 38.487 0.159 0.000 0.986 43 N HN -0.104 nan 8.380 nan 0.000 0.447 44 V N -0.015 119.963 119.914 0.107 0.000 2.398 44 V HA 0.126 4.246 4.120 -0.001 0.000 0.236 44 V C 1.090 177.034 176.094 -0.250 0.000 1.054 44 V CA 0.793 63.096 62.300 0.005 0.000 1.060 44 V CB -0.223 31.593 31.823 -0.011 0.000 0.707 44 V HN 0.309 nan 8.190 nan 0.000 0.480 45 M N 2.131 121.590 119.600 -0.235 0.000 3.428 45 M HA 0.394 4.874 4.480 -0.001 0.000 0.229 45 M C 0.455 176.483 176.300 -0.454 0.000 1.299 45 M CA -0.724 54.366 55.300 -0.350 0.000 1.405 45 M CB -0.442 32.094 32.600 -0.106 0.000 1.119 45 M HN 0.301 nan 8.290 nan 0.000 0.613 46 G N 2.515 110.914 108.800 -0.669 0.000 2.396 46 G HA2 0.284 4.244 3.960 -0.001 0.000 0.292 46 G HA3 0.284 4.244 3.960 -0.001 0.000 0.292 46 G C -0.535 174.412 174.900 0.078 0.000 1.106 46 G CA -0.170 44.905 45.100 -0.042 0.000 1.055 46 G HN 0.535 nan 8.290 nan 0.000 0.424 47 H N 2.090 121.354 119.070 0.324 0.000 2.466 47 H HA 0.391 4.947 4.556 -0.001 0.000 0.338 47 H C 0.154 175.678 175.328 0.327 0.000 1.091 47 H CA -0.813 55.405 56.048 0.284 0.000 1.207 47 H CB 2.000 31.845 29.762 0.138 0.000 1.466 47 H HN 0.707 nan 8.280 nan 0.000 0.493 48 N N 1.359 120.354 118.700 0.493 0.000 2.831 48 N HA 0.195 4.934 4.740 -0.001 0.000 0.276 48 N C -1.534 174.311 175.510 0.558 0.000 1.416 48 N CA -0.941 52.382 53.050 0.455 0.000 0.799 48 N CB 1.833 40.542 38.487 0.369 0.000 1.554 48 N HN 0.585 nan 8.380 nan 0.000 0.541 49 W N 0.918 122.380 121.300 0.270 0.000 2.647 49 W HA 0.656 5.315 4.660 -0.001 0.000 0.328 49 W C -1.875 174.685 176.519 0.069 0.000 1.018 49 W CA -0.437 57.034 57.345 0.210 0.000 1.245 49 W CB 1.133 30.635 29.460 0.070 0.000 1.356 49 W HN 0.354 nan 8.180 nan 0.000 0.443 50 V N 7.102 126.733 119.914 -0.471 0.000 2.680 50 V HA 0.491 4.610 4.120 -0.001 0.000 0.309 50 V C -0.481 174.885 176.094 -1.213 0.000 1.052 50 V CA -1.109 60.821 62.300 -0.617 0.000 0.908 50 V CB 1.744 33.249 31.823 -0.530 0.000 1.001 50 V HN 0.535 nan 8.190 nan 0.000 0.431 51 L N 3.661 124.382 121.223 -0.836 0.000 2.334 51 L HA 0.935 5.275 4.340 -0.001 0.000 0.273 51 L C -0.231 176.444 176.870 -0.325 0.000 1.013 51 L CA 0.098 54.516 54.840 -0.704 0.000 0.816 51 L CB 2.033 43.731 42.059 -0.601 0.000 1.278 51 L HN 1.030 nan 8.230 nan 0.000 0.431 52 S N 0.629 116.273 115.700 -0.094 0.000 2.688 52 S HA 0.261 4.730 4.470 -0.001 0.000 0.269 52 S C -0.619 174.141 174.600 0.267 0.000 1.060 52 S CA -0.318 57.951 58.200 0.116 0.000 0.844 52 S CB 1.024 64.353 63.200 0.216 0.000 1.095 52 S HN 0.809 nan 8.310 nan 0.000 0.466 53 T N -0.204 114.516 114.554 0.278 0.000 2.813 53 T HA 0.651 5.001 4.350 -0.001 0.000 0.297 53 T C 1.738 176.501 174.700 0.105 0.000 1.036 53 T CA -0.131 62.084 62.100 0.192 0.000 1.044 53 T CB 0.482 69.400 68.868 0.084 0.000 0.993 53 T HN 1.673 nan 8.240 nan 0.000 0.535 54 A N 1.174 124.005 122.820 0.017 0.000 1.930 54 A HA 0.212 4.531 4.320 -0.001 0.000 0.217 54 A C 2.678 180.242 177.584 -0.033 0.000 1.175 54 A CA 1.631 53.661 52.037 -0.012 0.000 0.627 54 A CB -1.554 17.420 19.000 -0.044 0.000 0.815 54 A HN 1.269 nan 8.150 nan 0.000 0.443 55 A N 0.346 123.148 122.820 -0.029 0.000 1.948 55 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 55 A C 1.505 179.075 177.584 -0.024 0.000 1.177 55 A CA 1.875 53.894 52.037 -0.029 0.000 0.636 55 A CB -0.437 18.550 19.000 -0.021 0.000 0.815 55 A HN 0.573 nan 8.150 nan 0.000 0.449 56 D N -1.183 119.218 120.400 0.002 0.000 2.369 56 D HA 0.066 4.706 4.640 -0.001 0.000 0.211 56 D C 1.601 177.885 176.300 -0.026 0.000 1.077 56 D CA 0.697 54.701 54.000 0.006 0.000 0.842 56 D CB -0.072 40.758 40.800 0.051 0.000 0.947 56 D HN 0.622 nan 8.370 nan 0.000 0.509 57 M N 1.084 120.636 119.600 -0.079 0.000 2.195 57 M HA -0.305 4.175 4.480 -0.001 0.000 0.260 57 M C 2.075 178.093 176.300 -0.469 0.000 1.066 57 M CA 1.768 56.857 55.300 -0.352 0.000 1.089 57 M CB -0.016 32.367 32.600 -0.362 0.000 1.377 57 M HN -0.115 nan 8.290 nan 0.000 0.411 58 Q N 0.056 119.705 119.800 -0.251 0.000 1.916 58 Q HA 0.049 4.389 4.340 -0.001 0.000 0.203 58 Q C 2.143 178.058 176.000 -0.141 0.000 0.983 58 Q CA 2.563 58.246 55.803 -0.199 0.000 0.846 58 Q CB -1.265 27.397 28.738 -0.127 0.000 0.909 58 Q HN 0.548 nan 8.270 nan 0.000 0.427 59 G N 0.600 109.351 108.800 -0.082 0.000 2.631 59 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.219 59 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.219 59 G C 1.543 176.427 174.900 -0.027 0.000 1.214 59 G CA 1.725 46.798 45.100 -0.044 0.000 0.785 59 G HN 0.330 nan 8.290 nan 0.000 0.596 60 V N 0.268 120.182 119.914 -0.000 0.000 2.313 60 V HA -0.251 3.869 4.120 -0.001 0.000 0.253 60 V C 3.051 179.179 176.094 0.057 0.000 1.070 60 V CA 1.888 64.227 62.300 0.064 0.000 1.057 60 V CB -0.613 31.322 31.823 0.187 0.000 0.653 60 V HN 0.267 nan 8.190 nan 0.000 0.450 61 V N -0.730 119.160 119.914 -0.039 0.000 2.358 61 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 61 V C 2.447 178.523 176.094 -0.031 0.000 1.047 61 V CA 2.540 64.810 62.300 -0.050 0.000 1.035 61 V CB -0.680 31.019 31.823 -0.206 0.000 0.658 61 V HN 0.643 nan 8.190 nan 0.000 0.452 62 T N 0.040 114.567 114.554 -0.045 0.000 2.612 62 T HA -0.183 4.167 4.350 -0.001 0.000 0.259 62 T C 1.600 176.294 174.700 -0.010 0.000 1.065 62 T CA 1.809 63.890 62.100 -0.032 0.000 1.167 62 T CB -0.499 68.348 68.868 -0.035 0.000 0.863 62 T HN 0.486 nan 8.240 nan 0.000 0.407 63 D N 0.932 121.329 120.400 -0.004 0.000 2.239 63 D HA -0.060 4.579 4.640 -0.001 0.000 0.202 63 D C 2.120 178.430 176.300 0.018 0.000 0.993 63 D CA 1.156 55.159 54.000 0.004 0.000 0.874 63 D CB -0.725 40.078 40.800 0.005 0.000 0.922 63 D HN 0.503 nan 8.370 nan 0.000 0.464 64 G N -0.384 108.436 108.800 0.033 0.000 2.448 64 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 64 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 64 G C 1.535 176.493 174.900 0.097 0.000 1.135 64 G CA 0.335 45.475 45.100 0.066 0.000 0.784 64 G HN 0.121 nan 8.290 nan 0.000 0.543 65 M N 0.972 120.596 119.600 0.039 0.000 2.156 65 M HA 0.297 4.777 4.480 -0.001 0.000 0.264 65 M C 2.813 179.148 176.300 0.057 0.000 1.067 65 M CA 1.198 56.510 55.300 0.020 0.000 1.131 65 M CB -0.318 32.259 32.600 -0.038 0.000 1.368 65 M HN 0.233 nan 8.290 nan 0.000 0.416 66 A N -0.298 122.537 122.820 0.025 0.000 1.859 66 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 66 A C 1.571 179.159 177.584 0.007 0.000 1.209 66 A CA 2.052 54.095 52.037 0.011 0.000 0.639 66 A CB -1.461 17.538 19.000 -0.000 0.000 0.835 66 A HN 0.530 nan 8.150 nan 0.000 0.450 67 S N -1.173 114.527 115.700 0.000 0.000 2.641 67 S HA 0.475 4.944 4.470 -0.001 0.000 0.251 67 S C 0.517 175.055 174.600 -0.103 0.000 1.332 67 S CA -0.326 57.844 58.200 -0.051 0.000 0.968 67 S CB 0.307 63.473 63.200 -0.057 0.000 0.987 67 S HN 1.079 nan 8.310 nan 0.000 0.587 68 G N -1.533 107.098 108.800 -0.281 0.000 2.921 68 G HA2 0.503 4.462 3.960 -0.001 0.000 0.291 68 G HA3 0.503 4.462 3.960 -0.001 0.000 0.291 68 G C 0.125 174.418 174.900 -1.011 0.000 1.370 68 G CA -0.828 43.912 45.100 -0.601 0.000 0.847 68 G HN 0.523 nan 8.290 nan 0.000 0.532 69 L N 0.822 121.374 121.223 -1.118 0.000 2.085 69 L HA -0.173 4.167 4.340 -0.001 0.000 0.218 69 L C 2.506 179.142 176.870 -0.390 0.000 1.080 69 L CA 2.985 57.374 54.840 -0.751 0.000 0.776 69 L CB -0.436 41.439 42.059 -0.308 0.000 0.891 69 L HN 0.726 nan 8.230 nan 0.000 0.437 70 D N -1.958 118.272 120.400 -0.283 0.000 2.348 70 D HA -0.201 4.438 4.640 -0.001 0.000 0.216 70 D C 1.683 177.893 176.300 -0.150 0.000 0.970 70 D CA 0.572 54.474 54.000 -0.163 0.000 0.889 70 D CB -0.008 40.722 40.800 -0.117 0.000 0.912 70 D HN 0.282 nan 8.370 nan 0.000 0.524 71 K N 0.294 120.565 120.400 -0.216 0.000 2.358 71 K HA 0.017 4.337 4.320 -0.001 0.000 0.197 71 K C -0.384 176.136 176.600 -0.134 0.000 1.025 71 K CA -0.023 56.173 56.287 -0.152 0.000 1.104 71 K CB 0.416 32.830 32.500 -0.145 0.000 0.855 71 K HN -0.260 nan 8.250 nan 0.000 0.531 72 D N -1.153 119.146 120.400 -0.167 0.000 3.041 72 D HA -0.227 4.413 4.640 -0.001 0.000 0.220 72 D C -1.008 175.310 176.300 0.030 0.000 1.157 72 D CA 0.760 54.731 54.000 -0.047 0.000 0.876 72 D CB -1.242 39.568 40.800 0.016 0.000 1.107 72 D HN 0.323 nan 8.370 nan 0.000 0.422 73 Y N -2.206 118.045 120.300 -0.082 0.000 3.491 73 Y HA -0.260 4.290 4.550 -0.000 0.000 0.215 73 Y C 0.276 176.137 175.900 -0.065 0.000 1.219 73 Y CA 0.768 58.799 58.100 -0.115 0.000 1.485 73 Y CB -1.193 37.156 38.460 -0.184 0.000 1.450 73 Y HN 0.374 nan 8.280 nan 0.000 0.603 74 L N 0.706 121.947 121.223 0.031 0.000 2.438 74 L HA 0.306 4.645 4.340 -0.001 0.000 0.270 74 L C 0.153 177.002 176.870 -0.035 0.000 0.972 74 L CA -1.039 53.795 54.840 -0.010 0.000 0.831 74 L CB 1.753 43.751 42.059 -0.102 0.000 1.273 74 L HN 0.149 nan 8.230 nan 0.000 0.405 75 K N 5.446 125.837 120.400 -0.016 0.000 2.436 75 K HA 0.238 4.558 4.320 -0.001 0.000 0.275 75 K C -2.421 174.161 176.600 -0.030 0.000 0.999 75 K CA -0.834 55.442 56.287 -0.019 0.000 0.980 75 K CB 0.799 33.296 32.500 -0.004 0.000 0.919 75 K HN 0.196 nan 8.250 nan 0.000 0.484 76 P HA 0.116 nan 4.420 nan 0.000 0.279 76 P C -1.355 175.941 177.300 -0.006 0.000 1.239 76 P CA 0.016 63.104 63.100 -0.020 0.000 0.789 76 P CB 0.523 32.213 31.700 -0.017 0.000 0.933 77 D N -0.562 119.840 120.400 0.004 0.000 2.716 77 D HA -0.163 4.476 4.640 -0.001 0.000 0.239 77 D C -0.469 175.840 176.300 0.015 0.000 1.125 77 D CA 1.007 55.016 54.000 0.015 0.000 0.681 77 D CB -1.466 39.342 40.800 0.013 0.000 1.070 77 D HN 0.415 nan 8.370 nan 0.000 0.432 78 D N 0.380 120.788 120.400 0.013 0.000 2.411 78 D HA 0.164 4.803 4.640 -0.001 0.000 0.225 78 D C 1.229 177.549 176.300 0.034 0.000 1.156 78 D CA -0.074 53.938 54.000 0.019 0.000 0.874 78 D CB 0.648 41.455 40.800 0.011 0.000 1.034 78 D HN 0.107 nan 8.370 nan 0.000 0.502 79 S N 3.137 118.857 115.700 0.034 0.000 2.555 79 S HA -0.078 4.391 4.470 -0.001 0.000 0.230 79 S C 1.646 176.274 174.600 0.047 0.000 0.978 79 S CA 0.245 58.470 58.200 0.040 0.000 0.934 79 S CB 0.176 63.397 63.200 0.035 0.000 0.766 79 S HN 0.341 nan 8.310 nan 0.000 0.533 80 R N 1.007 121.536 120.500 0.049 0.000 2.148 80 R HA 0.183 4.522 4.340 -0.001 0.000 0.223 80 R C 0.935 177.276 176.300 0.069 0.000 1.088 80 R CA 0.692 56.828 56.100 0.061 0.000 0.985 80 R CB -0.283 30.055 30.300 0.064 0.000 0.880 80 R HN 0.464 nan 8.270 nan 0.000 0.451 81 V N 0.907 120.857 119.914 0.060 0.000 2.461 81 V HA 0.163 4.283 4.120 -0.001 0.000 0.275 81 V C 0.965 177.076 176.094 0.028 0.000 1.047 81 V CA -0.185 62.141 62.300 0.043 0.000 0.955 81 V CB 0.842 32.692 31.823 0.044 0.000 0.988 81 V HN 0.188 nan 8.190 nan 0.000 0.471 82 I N 5.528 126.076 120.570 -0.036 0.000 2.584 82 I HA 0.359 4.528 4.170 -0.001 0.000 0.255 82 I C 1.030 177.074 176.117 -0.122 0.000 1.145 82 I CA 1.108 62.357 61.300 -0.085 0.000 1.462 82 I CB -0.091 37.797 38.000 -0.188 0.000 1.102 82 I HN 0.835 nan 8.210 nan 0.000 0.433 83 A N 0.395 123.129 122.820 -0.142 0.000 2.597 83 A HA 0.668 4.987 4.320 -0.001 0.000 0.292 83 A C -1.384 176.229 177.584 0.048 0.000 1.057 83 A CA -0.473 51.499 52.037 -0.108 0.000 0.674 83 A CB 1.034 19.807 19.000 -0.379 0.000 1.278 83 A HN 0.482 nan 8.150 nan 0.000 0.416 84 H N -1.590 117.536 119.070 0.093 0.000 3.068 84 H HA 0.781 5.337 4.556 -0.001 0.000 0.342 84 H C -0.566 174.884 175.328 0.203 0.000 1.284 84 H CA 0.137 56.274 56.048 0.148 0.000 1.181 84 H CB 0.765 30.558 29.762 0.053 0.000 1.898 84 H HN 0.634 nan 8.280 nan 0.000 0.540 85 T N 0.365 115.137 114.554 0.363 0.000 2.867 85 T HA 0.371 4.721 4.350 -0.001 0.000 0.286 85 T C -0.496 174.430 174.700 0.376 0.000 1.022 85 T CA -0.685 61.577 62.100 0.270 0.000 0.933 85 T CB 0.252 69.309 68.868 0.315 0.000 1.280 85 T HN 0.770 nan 8.240 nan 0.000 0.566 86 K N 1.072 121.634 120.400 0.270 0.000 2.207 86 K HA 0.560 4.879 4.320 -0.001 0.000 0.255 86 K C -0.691 176.058 176.600 0.249 0.000 0.941 86 K CA -0.856 55.588 56.287 0.262 0.000 0.825 86 K CB 1.162 33.773 32.500 0.185 0.000 1.119 86 K HN 0.405 nan 8.250 nan 0.000 0.430 87 L N 5.094 126.462 121.223 0.242 0.000 2.584 87 L HA 0.120 4.460 4.340 -0.001 0.000 0.272 87 L C -0.489 176.525 176.870 0.240 0.000 1.195 87 L CA 0.500 55.504 54.840 0.273 0.000 0.920 87 L CB -0.048 42.178 42.059 0.279 0.000 1.173 87 L HN 0.734 nan 8.230 nan 0.000 0.489 88 I N 2.130 122.866 120.570 0.276 0.000 2.846 88 I HA 0.945 5.114 4.170 -0.001 0.000 0.307 88 I C 0.188 176.449 176.117 0.239 0.000 1.053 88 I CA -0.666 60.771 61.300 0.230 0.000 1.050 88 I CB 1.968 40.104 38.000 0.226 0.000 1.239 88 I HN 0.569 nan 8.210 nan 0.000 0.439 89 G N 1.232 110.084 108.800 0.086 0.000 2.537 89 G HA2 0.475 4.435 3.960 -0.001 0.000 0.323 89 G HA3 0.475 4.435 3.960 -0.001 0.000 0.323 89 G C -0.557 174.079 174.900 -0.440 0.000 1.207 89 G CA -0.596 44.408 45.100 -0.159 0.000 0.976 89 G HN 0.952 nan 8.290 nan 0.000 0.487 90 S N -1.018 114.047 115.700 -1.058 0.000 2.599 90 S HA 0.345 4.815 4.470 -0.001 0.000 0.303 90 S C 1.687 176.182 174.600 -0.174 0.000 1.267 90 S CA 1.454 59.237 58.200 -0.695 0.000 1.055 90 S CB 0.086 63.038 63.200 -0.412 0.000 0.790 90 S HN 2.598 nan 8.310 nan 0.000 0.500 91 G N 3.085 111.879 108.800 -0.009 0.000 2.268 91 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.240 91 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.240 91 G C -0.011 174.916 174.900 0.045 0.000 1.010 91 G CA 0.383 45.496 45.100 0.021 0.000 0.618 91 G HN 0.825 nan 8.290 nan 0.000 0.516 92 E N 0.619 120.856 120.200 0.061 0.000 2.322 92 E HA 0.671 5.020 4.350 -0.001 0.000 0.257 92 E C 0.222 176.888 176.600 0.111 0.000 1.155 92 E CA -0.243 56.205 56.400 0.079 0.000 0.936 92 E CB 0.648 30.399 29.700 0.084 0.000 1.130 92 E HN 0.465 nan 8.360 nan 0.000 0.465 93 K N 0.650 121.103 120.400 0.089 0.000 2.555 93 K HA 0.552 4.871 4.320 -0.001 0.000 0.279 93 K C -1.420 175.220 176.600 0.066 0.000 0.986 93 K CA -0.887 55.446 56.287 0.078 0.000 0.880 93 K CB 2.065 34.591 32.500 0.043 0.000 1.474 93 K HN 0.388 nan 8.250 nan 0.000 0.433 94 D N -0.493 119.937 120.400 0.049 0.000 2.694 94 D HA 0.450 5.090 4.640 -0.001 0.000 0.260 94 D C -1.914 174.380 176.300 -0.010 0.000 1.250 94 D CA -0.158 53.863 54.000 0.036 0.000 0.763 94 D CB 2.081 42.930 40.800 0.081 0.000 1.311 94 D HN 0.548 nan 8.370 nan 0.000 0.420 95 S N -0.065 115.616 115.700 -0.032 0.000 2.543 95 S HA 0.604 5.074 4.470 -0.001 0.000 0.271 95 S C -1.567 172.990 174.600 -0.071 0.000 1.148 95 S CA -0.821 57.325 58.200 -0.089 0.000 0.914 95 S CB 1.560 64.690 63.200 -0.115 0.000 1.096 95 S HN 0.565 nan 8.310 nan 0.000 0.471 96 V N 1.825 121.688 119.914 -0.085 0.000 2.604 96 V HA 0.801 4.920 4.120 -0.001 0.000 0.305 96 V C -1.008 175.099 176.094 0.021 0.000 1.043 96 V CA -0.027 62.264 62.300 -0.014 0.000 0.888 96 V CB 1.966 33.813 31.823 0.039 0.000 0.995 96 V HN 1.000 nan 8.190 nan 0.000 0.429 97 T N 8.388 122.962 114.554 0.033 0.000 2.842 97 T HA 0.583 4.933 4.350 -0.001 0.000 0.308 97 T C -0.649 174.105 174.700 0.090 0.000 1.041 97 T CA -0.071 62.017 62.100 -0.020 0.000 0.964 97 T CB 0.190 69.005 68.868 -0.089 0.000 0.972 97 T HN 0.639 nan 8.240 nan 0.000 0.460 98 F N -0.078 119.878 119.950 0.009 0.000 2.509 98 F HA 0.802 5.329 4.527 -0.001 0.000 0.334 98 F C -0.231 175.590 175.800 0.035 0.000 1.060 98 F CA -1.813 56.202 58.000 0.025 0.000 0.997 98 F CB 0.451 39.478 39.000 0.046 0.000 1.271 98 F HN 0.125 nan 8.300 nan 0.000 0.488 99 D N 1.081 121.557 120.400 0.126 0.000 2.277 99 D HA 0.197 4.837 4.640 -0.001 0.000 0.249 99 D C 1.168 177.505 176.300 0.061 0.000 1.134 99 D CA -0.231 53.783 54.000 0.024 0.000 0.863 99 D CB 1.887 42.717 40.800 0.051 0.000 1.143 99 D HN 0.628 nan 8.370 nan 0.000 0.458 100 V N 0.910 120.799 119.914 -0.041 0.000 3.383 100 V HA -0.131 3.989 4.120 -0.001 0.000 0.272 100 V C 1.148 177.262 176.094 0.033 0.000 1.181 100 V CA 1.152 63.447 62.300 -0.008 0.000 1.171 100 V CB -0.631 31.156 31.823 -0.061 0.000 0.800 100 V HN 0.356 nan 8.190 nan 0.000 0.515 101 S N -0.147 115.578 115.700 0.041 0.000 2.527 101 S HA 0.086 4.556 4.470 -0.001 0.000 0.222 101 S C 1.691 176.324 174.600 0.055 0.000 0.985 101 S CA 0.666 58.892 58.200 0.043 0.000 0.921 101 S CB -0.190 63.031 63.200 0.035 0.000 0.772 101 S HN 0.700 nan 8.310 nan 0.000 0.529 102 K N 0.122 120.565 120.400 0.072 0.000 2.296 102 K HA 0.146 4.465 4.320 -0.001 0.000 0.200 102 K C -0.116 176.483 176.600 -0.001 0.000 1.048 102 K CA 0.281 56.600 56.287 0.054 0.000 0.966 102 K CB -0.049 32.494 32.500 0.073 0.000 0.754 102 K HN 0.190 nan 8.250 nan 0.000 0.466 103 L N 1.006 122.210 121.223 -0.031 0.000 2.456 103 L HA 0.249 4.589 4.340 -0.001 0.000 0.257 103 L C 0.000 176.949 176.870 0.131 0.000 1.162 103 L CA 0.208 54.967 54.840 -0.134 0.000 0.808 103 L CB 0.687 42.656 42.059 -0.150 0.000 1.136 103 L HN -0.126 nan 8.230 nan 0.000 0.466 104 K N 0.428 121.048 120.400 0.367 0.000 2.464 104 K HA 0.360 4.680 4.320 -0.001 0.000 0.253 104 K C -1.106 175.626 176.600 0.221 0.000 0.933 104 K CA -0.814 55.625 56.287 0.253 0.000 0.801 104 K CB 2.097 34.727 32.500 0.217 0.000 1.271 104 K HN 0.494 nan 8.250 nan 0.000 0.430 105 E N -0.276 119.996 120.200 0.120 0.000 2.373 105 E HA 0.274 4.623 4.350 -0.001 0.000 0.267 105 E C 0.917 177.544 176.600 0.044 0.000 1.032 105 E CA 1.191 57.639 56.400 0.080 0.000 0.889 105 E CB 0.789 30.520 29.700 0.053 0.000 0.984 105 E HN 0.834 nan 8.360 nan 0.000 0.425 106 G N 2.567 111.379 108.800 0.021 0.000 2.420 106 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.221 106 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.221 106 G C 0.337 175.201 174.900 -0.060 0.000 1.117 106 G CA 0.146 45.240 45.100 -0.011 0.000 0.657 106 G HN 0.535 nan 8.290 nan 0.000 0.512 107 E N 1.051 121.190 120.200 -0.101 0.000 2.354 107 E HA 0.507 4.856 4.350 -0.001 0.000 0.269 107 E C 0.057 176.398 176.600 -0.432 0.000 1.036 107 E CA -0.257 55.980 56.400 -0.272 0.000 0.876 107 E CB 0.461 29.951 29.700 -0.352 0.000 1.009 107 E HN 0.172 nan 8.360 nan 0.000 0.416 108 Q N 2.945 122.497 119.800 -0.413 0.000 2.314 108 Q HA 0.217 4.557 4.340 -0.001 0.000 0.259 108 Q C -1.535 174.217 176.000 -0.413 0.000 0.951 108 Q CA -0.308 55.308 55.803 -0.312 0.000 0.909 108 Q CB 0.687 29.341 28.738 -0.141 0.000 1.236 108 Q HN 0.476 nan 8.270 nan 0.000 0.444 109 Y N 1.555 121.878 120.300 0.039 0.000 2.568 109 Y HA 0.603 5.153 4.550 -0.000 0.000 0.327 109 Y C 0.536 176.472 175.900 0.060 0.000 1.163 109 Y CA -0.729 57.398 58.100 0.045 0.000 1.219 109 Y CB 1.470 39.956 38.460 0.042 0.000 1.308 109 Y HN 0.369 nan 8.280 nan 0.000 0.503 110 M N 2.220 121.965 119.600 0.242 0.000 2.421 110 M HA 0.342 4.821 4.480 -0.001 0.000 0.287 110 M C -1.654 174.719 176.300 0.122 0.000 1.183 110 M CA -0.665 54.729 55.300 0.157 0.000 0.916 110 M CB 2.638 35.311 32.600 0.122 0.000 1.701 110 M HN 0.654 nan 8.290 nan 0.000 0.470 111 F N 1.449 121.343 119.950 -0.093 0.000 2.507 111 F HA 0.981 5.508 4.527 -0.000 0.000 0.327 111 F C -1.090 174.580 175.800 -0.216 0.000 1.068 111 F CA -0.762 56.871 58.000 -0.611 0.000 0.965 111 F CB 1.033 39.459 39.000 -0.957 0.000 1.192 111 F HN 0.536 nan 8.300 nan 0.000 0.476 112 F N -1.397 118.482 119.950 -0.119 0.000 3.169 112 F HA 0.488 5.015 4.527 -0.001 0.000 0.325 112 F C -1.937 173.997 175.800 0.224 0.000 1.175 112 F CA -1.326 56.722 58.000 0.081 0.000 0.887 112 F CB 0.728 39.703 39.000 -0.041 0.000 1.457 112 F HN 0.565 nan 8.300 nan 0.000 0.496 113 D N 0.154 120.833 120.400 0.464 0.000 2.502 113 D HA 0.290 4.930 4.640 -0.001 0.000 0.249 113 D C 0.265 176.783 176.300 0.363 0.000 1.092 113 D CA -0.094 54.119 54.000 0.354 0.000 0.839 113 D CB 2.374 43.292 40.800 0.197 0.000 1.264 113 D HN 0.766 nan 8.370 nan 0.000 0.511 114 T N 1.232 115.974 114.554 0.313 0.000 3.081 114 T HA 0.072 4.422 4.350 -0.001 0.000 0.255 114 T C 1.086 175.811 174.700 0.042 0.000 1.113 114 T CA -0.385 61.845 62.100 0.216 0.000 1.082 114 T CB -0.269 68.725 68.868 0.210 0.000 0.939 114 T HN 0.269 nan 8.240 nan 0.000 0.506 115 F N 4.274 124.132 119.950 -0.153 0.000 2.607 115 F HA 0.283 4.810 4.527 -0.001 0.000 0.374 115 F C -2.319 173.126 175.800 -0.590 0.000 1.104 115 F CA -2.622 55.015 58.000 -0.604 0.000 1.296 115 F CB 0.266 38.828 39.000 -0.729 0.000 1.085 115 F HN -0.046 nan 8.300 nan 0.000 0.584 116 P HA 0.120 nan 4.420 nan 0.000 0.262 116 P C 0.387 177.736 177.300 0.081 0.000 1.182 116 P CA 1.633 64.599 63.100 -0.223 0.000 0.761 116 P CB 0.301 31.792 31.700 -0.349 0.000 0.795 117 G N 1.985 110.833 108.800 0.080 0.000 2.189 117 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.267 117 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.267 117 G C 0.921 175.978 174.900 0.261 0.000 0.975 117 G CA 0.316 45.505 45.100 0.148 0.000 0.644 117 G HN 0.712 nan 8.290 nan 0.000 0.537 118 H N -0.107 118.992 119.070 0.049 0.000 2.516 118 H HA 0.090 4.645 4.556 -0.001 0.000 0.284 118 H C 2.773 178.089 175.328 -0.020 0.000 0.999 118 H CA 0.842 56.896 56.048 0.011 0.000 1.303 118 H CB 0.256 30.052 29.762 0.058 0.000 1.452 118 H HN 0.582 nan 8.280 nan 0.000 0.530 119 S N 0.952 116.735 115.700 0.139 0.000 2.537 119 S HA -0.045 4.425 4.470 -0.001 0.000 0.240 119 S C 1.949 176.546 174.600 -0.006 0.000 0.981 119 S CA 0.619 58.856 58.200 0.062 0.000 0.948 119 S CB -0.052 63.154 63.200 0.009 0.000 0.759 119 S HN 0.404 nan 8.310 nan 0.000 0.531 120 A N 0.677 123.495 122.820 -0.005 0.000 1.943 120 A HA 0.469 4.789 4.320 -0.001 0.000 0.213 120 A C 1.797 179.361 177.584 -0.034 0.000 1.181 120 A CA 0.486 52.507 52.037 -0.027 0.000 0.653 120 A CB -0.346 18.643 19.000 -0.019 0.000 0.833 120 A HN 0.522 nan 8.150 nan 0.000 0.451 121 L N -0.913 120.283 121.223 -0.046 0.000 2.700 121 L HA 0.458 4.798 4.340 -0.001 0.000 0.234 121 L C 0.027 176.837 176.870 -0.100 0.000 1.156 121 L CA 0.464 55.262 54.840 -0.069 0.000 0.946 121 L CB 0.165 42.168 42.059 -0.094 0.000 1.216 121 L HN 0.286 nan 8.230 nan 0.000 0.493 122 M N 0.958 120.508 119.600 -0.084 0.000 2.032 122 M HA 0.280 4.760 4.480 -0.001 0.000 0.221 122 M C -1.067 175.289 176.300 0.094 0.000 0.941 122 M CA -0.187 55.037 55.300 -0.127 0.000 0.895 122 M CB 0.893 33.209 32.600 -0.472 0.000 2.146 122 M HN -0.050 nan 8.290 nan 0.000 0.366 123 K N -0.108 120.347 120.400 0.093 0.000 2.507 123 K HA 1.010 5.330 4.320 -0.001 0.000 0.284 123 K C -0.580 175.763 176.600 -0.428 0.000 1.038 123 K CA -1.202 55.028 56.287 -0.095 0.000 0.903 123 K CB 2.387 34.843 32.500 -0.073 0.000 1.531 123 K HN 0.381 nan 8.250 nan 0.000 0.430 124 G N -0.187 108.101 108.800 -0.852 0.000 2.428 124 G HA2 0.429 4.388 3.960 -0.001 0.000 0.304 124 G HA3 0.429 4.388 3.960 -0.001 0.000 0.304 124 G C -1.615 173.002 174.900 -0.473 0.000 1.303 124 G CA -0.225 44.416 45.100 -0.764 0.000 0.825 124 G HN 0.844 nan 8.290 nan 0.000 0.484 125 T N -1.832 112.720 114.554 -0.004 0.000 2.863 125 T HA 0.715 5.065 4.350 -0.001 0.000 0.285 125 T C -0.850 174.062 174.700 0.354 0.000 1.009 125 T CA -0.596 61.593 62.100 0.148 0.000 0.989 125 T CB 1.751 70.676 68.868 0.095 0.000 1.004 125 T HN 0.958 nan 8.240 nan 0.000 0.455 126 L N 2.814 124.241 121.223 0.339 0.000 2.313 126 L HA 0.702 5.042 4.340 -0.001 0.000 0.283 126 L C -0.546 176.458 176.870 0.223 0.000 1.013 126 L CA -0.182 54.840 54.840 0.303 0.000 0.816 126 L CB 1.854 44.104 42.059 0.318 0.000 1.236 126 L HN 0.915 nan 8.230 nan 0.000 0.419 127 T N 5.713 120.351 114.554 0.139 0.000 2.792 127 T HA 0.386 4.736 4.350 -0.001 0.000 0.280 127 T C -0.677 174.061 174.700 0.063 0.000 0.990 127 T CA -0.260 61.905 62.100 0.109 0.000 0.960 127 T CB 1.415 70.329 68.868 0.078 0.000 0.939 127 T HN 0.463 nan 8.240 nan 0.000 0.439 128 L N 5.747 127.027 121.223 0.095 0.000 2.315 128 L HA 0.599 4.939 4.340 -0.001 0.000 0.278 128 L C -0.134 176.760 176.870 0.040 0.000 1.088 128 L CA 0.189 55.062 54.840 0.055 0.000 0.899 128 L CB -0.726 41.401 42.059 0.113 0.000 1.277 128 L HN 0.801 nan 8.230 nan 0.000 0.431 129 K N 0.000 120.409 120.400 0.016 0.000 2.780 129 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 129 K CA 0.000 56.297 56.287 0.017 0.000 0.838 129 K CB 0.000 32.514 32.500 0.024 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543