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 3m4s_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLTVVASPLA PEAVGAYSQA IICNGMVYCS GQIGLDRKTG DFAGKTIEEQ DATA SEQUENCE SKQVMTNLKY VLEEAGSSMD KVVKTTCLLA DIKDFGVFNG IYAEAFGNHK DATA SEQUENCE PARACFAAAA LPKGALVEVE CIATL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.022 0.000 0.988 3 K CA 0.000 56.297 56.287 0.016 0.000 0.838 3 K CB 0.000 32.510 32.500 0.017 0.000 1.064 4 L N 1.431 122.666 121.223 0.020 0.000 2.342 4 L HA 0.883 5.223 4.340 -0.000 0.000 0.271 4 L C 0.266 177.153 176.870 0.028 0.000 1.008 4 L CA -1.222 53.634 54.840 0.026 0.000 0.818 4 L CB 2.481 44.549 42.059 0.015 0.000 1.296 4 L HN 0.831 nan 8.230 nan 0.000 0.427 5 T N 1.474 116.051 114.554 0.038 0.000 2.921 5 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 5 T C -0.747 173.977 174.700 0.040 0.000 1.013 5 T CA -0.344 61.776 62.100 0.033 0.000 0.990 5 T CB 1.479 70.365 68.868 0.030 0.000 1.023 5 T HN 0.203 nan 8.240 nan 0.000 0.447 6 V N 5.531 125.462 119.914 0.029 0.000 2.555 6 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 6 V C 0.270 176.381 176.094 0.028 0.000 1.044 6 V CA -0.403 61.914 62.300 0.029 0.000 1.026 6 V CB 1.415 33.245 31.823 0.012 0.000 0.981 6 V HN 0.736 nan 8.190 nan 0.000 0.480 7 V N 4.686 124.623 119.914 0.039 0.000 2.364 7 V HA 0.649 4.768 4.120 -0.000 0.000 0.272 7 V C 0.452 176.559 176.094 0.023 0.000 1.036 7 V CA -0.282 62.039 62.300 0.035 0.000 0.880 7 V CB 1.126 32.981 31.823 0.053 0.000 0.991 7 V HN 0.969 nan 8.190 nan 0.000 0.460 8 A N 3.723 126.546 122.820 0.006 0.000 2.586 8 A HA 0.618 4.938 4.320 -0.000 0.000 0.320 8 A C 0.116 177.691 177.584 -0.015 0.000 1.281 8 A CA -0.342 51.688 52.037 -0.011 0.000 0.775 8 A CB 0.982 19.966 19.000 -0.027 0.000 1.122 8 A HN 0.705 nan 8.150 nan 0.000 0.470 9 S N 3.185 118.880 115.700 -0.007 0.000 2.548 9 S HA 0.409 4.879 4.470 -0.000 0.000 0.277 9 S C -1.280 173.283 174.600 -0.061 0.000 1.315 9 S CA -1.071 57.112 58.200 -0.028 0.000 1.050 9 S CB 0.595 63.793 63.200 -0.003 0.000 0.918 9 S HN 0.519 nan 8.310 nan 0.000 0.497 10 P HA 0.105 nan 4.420 nan 0.000 0.249 10 P C 0.634 177.834 177.300 -0.167 0.000 1.241 10 P CA 0.395 63.433 63.100 -0.105 0.000 0.781 10 P CB 0.045 31.689 31.700 -0.093 0.000 1.088 11 L N -1.669 119.400 121.223 -0.257 0.000 2.537 11 L HA 0.303 4.643 4.340 -0.000 0.000 0.224 11 L C 1.362 178.040 176.870 -0.320 0.000 1.065 11 L CA -0.011 54.522 54.840 -0.511 0.000 0.860 11 L CB -0.285 41.085 42.059 -1.149 0.000 1.086 11 L HN -0.159 nan 8.230 nan 0.000 0.482 12 A N 0.208 122.985 122.820 -0.072 0.000 2.286 12 A HA 0.540 4.860 4.320 -0.000 0.000 0.286 12 A C -2.358 175.256 177.584 0.050 0.000 1.097 12 A CA -1.430 50.682 52.037 0.125 0.000 0.821 12 A CB -0.209 18.896 19.000 0.175 0.000 1.076 12 A HN -0.127 nan 8.150 nan 0.000 0.490 13 P HA -0.013 nan 4.420 nan 0.000 0.261 13 P C -0.307 177.002 177.300 0.015 0.000 1.173 13 P CA 0.383 63.504 63.100 0.034 0.000 0.760 13 P CB 0.275 32.005 31.700 0.050 0.000 0.783 14 E N 2.729 122.913 120.200 -0.026 0.000 2.366 14 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 14 E C -0.206 176.301 176.600 -0.155 0.000 1.015 14 E CA -0.562 55.792 56.400 -0.076 0.000 0.906 14 E CB 0.276 29.933 29.700 -0.072 0.000 0.979 14 E HN 0.409 nan 8.360 nan 0.000 0.443 15 A N 4.581 127.224 122.820 -0.294 0.000 2.666 15 A HA 0.318 4.638 4.320 -0.000 0.000 0.301 15 A C 0.152 177.395 177.584 -0.569 0.000 1.470 15 A CA 0.085 51.653 52.037 -0.781 0.000 1.159 15 A CB -0.324 18.186 19.000 -0.817 0.000 1.116 15 A HN 0.604 nan 8.150 nan 0.000 0.548 16 V N 2.444 122.121 119.914 -0.394 0.000 2.180 16 V HA 0.659 4.778 4.120 -0.000 0.000 0.265 16 V C 0.631 176.670 176.094 -0.091 0.000 1.214 16 V CA 0.578 62.773 62.300 -0.174 0.000 1.130 16 V CB -0.190 31.590 31.823 -0.071 0.000 1.266 16 V HN 1.163 nan 8.190 nan 0.000 0.473 17 G N 1.354 110.077 108.800 -0.128 0.000 2.619 17 G HA2 0.609 4.569 3.960 -0.000 0.000 0.146 17 G HA3 0.609 4.569 3.960 -0.000 0.000 0.146 17 G C 0.089 175.012 174.900 0.039 0.000 1.192 17 G CA 0.345 45.472 45.100 0.045 0.000 1.063 17 G HN 1.388 nan 8.290 nan 0.000 0.538 18 A N 0.286 123.183 122.820 0.129 0.000 3.163 18 A HA 0.693 5.012 4.320 -0.000 0.000 0.283 18 A C -0.156 177.550 177.584 0.203 0.000 1.412 18 A CA -0.098 52.004 52.037 0.109 0.000 1.053 18 A CB -1.453 17.598 19.000 0.085 0.000 1.082 18 A HN 1.409 nan 8.150 nan 0.000 0.639 19 Y N -3.203 117.104 120.300 0.012 0.000 2.677 19 Y HA 0.828 5.377 4.550 -0.001 0.000 0.334 19 Y C -0.378 175.533 175.900 0.018 0.000 1.154 19 Y CA -1.215 56.895 58.100 0.017 0.000 1.070 19 Y CB 0.840 39.313 38.460 0.022 0.000 1.294 19 Y HN -0.075 nan 8.280 nan 0.000 0.475 20 S N 0.517 116.307 115.700 0.150 0.000 2.570 20 S HA 0.234 4.703 4.470 -0.000 0.000 0.286 20 S C 0.139 174.845 174.600 0.178 0.000 1.099 20 S CA -0.898 57.329 58.200 0.045 0.000 0.913 20 S CB 1.992 65.225 63.200 0.055 0.000 1.085 20 S HN 0.852 nan 8.310 nan 0.000 0.480 21 Q N 0.673 120.535 119.800 0.104 0.000 2.096 21 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 21 Q C 0.563 176.654 176.000 0.152 0.000 0.982 21 Q CA 1.326 57.221 55.803 0.154 0.000 0.850 21 Q CB 0.006 28.802 28.738 0.096 0.000 0.901 21 Q HN 0.727 nan 8.270 nan 0.000 0.422 22 A N -0.514 122.380 122.820 0.123 0.000 2.599 22 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 22 A C -1.688 175.970 177.584 0.124 0.000 1.101 22 A CA -0.715 51.403 52.037 0.134 0.000 0.674 22 A CB 1.513 20.585 19.000 0.120 0.000 1.277 22 A HN 0.062 nan 8.150 nan 0.000 0.419 23 I N 1.163 121.830 120.570 0.161 0.000 2.499 23 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 23 I C -0.584 175.652 176.117 0.199 0.000 1.048 23 I CA -0.553 60.832 61.300 0.142 0.000 1.062 23 I CB 1.367 39.427 38.000 0.101 0.000 1.238 23 I HN 0.566 nan 8.210 nan 0.000 0.426 24 I N 5.313 125.967 120.570 0.139 0.000 2.395 24 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 24 I C -0.043 176.161 176.117 0.145 0.000 1.023 24 I CA -0.164 61.223 61.300 0.145 0.000 1.350 24 I CB 1.373 39.424 38.000 0.086 0.000 1.409 24 I HN 0.524 nan 8.210 nan 0.000 0.507 25 C N 6.050 125.471 119.300 0.201 0.000 2.811 25 C HA 0.292 4.751 4.460 -0.000 0.000 0.352 25 C C 0.168 175.255 174.990 0.163 0.000 1.098 25 C CA -0.698 58.409 59.018 0.148 0.000 1.295 25 C CB 0.434 28.232 27.740 0.096 0.000 1.758 25 C HN 1.020 nan 8.230 nan 0.000 0.488 26 N N 3.284 122.043 118.700 0.098 0.000 2.707 26 N HA -0.207 4.533 4.740 -0.000 0.000 0.253 26 N C 0.867 176.426 175.510 0.082 0.000 0.998 26 N CA 1.196 54.295 53.050 0.083 0.000 0.751 26 N CB -0.726 37.811 38.487 0.084 0.000 0.920 26 N HN 1.827 nan 8.380 nan 0.000 0.539 27 G N -1.337 107.505 108.800 0.070 0.000 2.160 27 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 27 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 27 G C -0.038 174.882 174.900 0.034 0.000 1.008 27 G CA 0.729 45.856 45.100 0.046 0.000 0.724 27 G HN 0.349 nan 8.290 nan 0.000 0.514 28 M N -0.602 119.032 119.600 0.057 0.000 2.619 28 M HA 0.657 5.137 4.480 -0.000 0.000 0.297 28 M C -0.264 176.021 176.300 -0.025 0.000 1.229 28 M CA -1.101 54.172 55.300 -0.044 0.000 0.860 28 M CB 2.106 34.632 32.600 -0.123 0.000 1.741 28 M HN 0.013 nan 8.290 nan 0.000 0.462 29 V N 2.208 122.028 119.914 -0.157 0.000 2.444 29 V HA 0.401 4.520 4.120 -0.000 0.000 0.294 29 V C -1.486 174.502 176.094 -0.176 0.000 1.022 29 V CA -0.600 61.672 62.300 -0.046 0.000 0.850 29 V CB 1.387 33.203 31.823 -0.011 0.000 0.992 29 V HN 0.676 nan 8.190 nan 0.000 0.426 30 Y N 3.011 123.346 120.300 0.058 0.000 2.417 30 Y HA 0.443 4.993 4.550 0.001 0.000 0.336 30 Y C 0.419 176.363 175.900 0.074 0.000 0.961 30 Y CA -0.504 57.635 58.100 0.065 0.000 1.215 30 Y CB 1.282 39.776 38.460 0.057 0.000 1.120 30 Y HN 0.560 nan 8.280 nan 0.000 0.499 31 C N 2.380 121.782 119.300 0.170 0.000 2.330 31 C HA 0.424 4.884 4.460 -0.000 0.000 0.344 31 C C 0.768 175.848 174.990 0.150 0.000 1.273 31 C CA -0.862 58.244 59.018 0.148 0.000 1.879 31 C CB 0.074 27.884 27.740 0.118 0.000 2.376 31 C HN 0.877 nan 8.230 nan 0.000 0.534 32 S N 1.639 117.429 115.700 0.150 0.000 2.553 32 S HA 0.213 4.683 4.470 -0.000 0.000 0.271 32 S C 0.847 175.501 174.600 0.090 0.000 1.362 32 S CA 0.024 58.296 58.200 0.120 0.000 1.010 32 S CB 0.227 63.526 63.200 0.165 0.000 0.865 32 S HN 1.048 nan 8.310 nan 0.000 0.543 33 G N 1.683 110.505 108.800 0.037 0.000 2.444 33 G HA2 0.265 4.224 3.960 -0.000 0.000 0.303 33 G HA3 0.265 4.224 3.960 -0.000 0.000 0.303 33 G C -0.271 174.646 174.900 0.028 0.000 1.032 33 G CA -0.451 44.666 45.100 0.030 0.000 1.137 33 G HN 0.441 nan 8.290 nan 0.000 0.430 34 Q N 1.063 120.901 119.800 0.064 0.000 2.314 34 Q HA 0.319 4.659 4.340 -0.000 0.000 0.258 34 Q C 0.787 176.824 176.000 0.061 0.000 0.954 34 Q CA -0.082 55.764 55.803 0.072 0.000 0.890 34 Q CB 1.945 30.736 28.738 0.089 0.000 1.210 34 Q HN 0.739 nan 8.270 nan 0.000 0.410 35 I N -2.479 118.123 120.570 0.054 0.000 3.205 35 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 35 I C 0.912 177.079 176.117 0.083 0.000 1.089 35 I CA -1.154 60.197 61.300 0.086 0.000 1.023 35 I CB 1.269 39.330 38.000 0.103 0.000 1.269 35 I HN 0.501 nan 8.210 nan 0.000 0.512 36 G N 2.529 111.434 108.800 0.176 0.000 3.474 36 G HA2 0.383 4.342 3.960 -0.000 0.000 0.269 36 G HA3 0.383 4.342 3.960 -0.000 0.000 0.269 36 G C 0.103 175.055 174.900 0.086 0.000 1.339 36 G CA -0.326 44.885 45.100 0.185 0.000 1.258 36 G HN 0.372 nan 8.290 nan 0.000 0.560 37 L N -0.162 121.000 121.223 -0.101 0.000 2.439 37 L HA 0.330 4.670 4.340 -0.000 0.000 0.261 37 L C -0.115 176.733 176.870 -0.037 0.000 1.153 37 L CA -0.765 53.955 54.840 -0.201 0.000 0.808 37 L CB 1.209 43.094 42.059 -0.290 0.000 1.126 37 L HN 0.003 nan 8.230 nan 0.000 0.460 38 D N 0.886 121.271 120.400 -0.025 0.000 2.329 38 D HA 0.108 4.747 4.640 -0.000 0.000 0.232 38 D C 0.822 177.121 176.300 -0.001 0.000 1.088 38 D CA -0.507 53.506 54.000 0.021 0.000 0.835 38 D CB 1.482 42.303 40.800 0.035 0.000 1.078 38 D HN 0.345 nan 8.370 nan 0.000 0.495 39 R N 4.038 124.544 120.500 0.011 0.000 2.133 39 R HA -0.181 4.158 4.340 -0.000 0.000 0.247 39 R C 1.307 177.594 176.300 -0.022 0.000 1.151 39 R CA 1.852 57.944 56.100 -0.014 0.000 0.971 39 R CB -0.095 30.187 30.300 -0.029 0.000 0.866 39 R HN 0.377 nan 8.270 nan 0.000 0.447 40 K N -1.095 119.296 120.400 -0.014 0.000 2.283 40 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 40 K C 1.559 178.154 176.600 -0.009 0.000 1.048 40 K CA 1.617 57.895 56.287 -0.015 0.000 0.948 40 K CB 0.163 32.658 32.500 -0.009 0.000 0.742 40 K HN 0.562 nan 8.250 nan 0.000 0.458 41 T N -4.577 109.973 114.554 -0.006 0.000 2.969 41 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 41 T C 1.521 176.211 174.700 -0.016 0.000 1.021 41 T CA 0.451 62.548 62.100 -0.004 0.000 1.003 41 T CB 0.592 69.465 68.868 0.009 0.000 1.040 41 T HN 0.227 nan 8.240 nan 0.000 0.492 42 G N 1.369 110.150 108.800 -0.033 0.000 2.186 42 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.266 42 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.266 42 G C -0.193 174.655 174.900 -0.087 0.000 0.982 42 G CA 0.577 45.645 45.100 -0.053 0.000 0.670 42 G HN 0.778 nan 8.290 nan 0.000 0.533 43 D N -1.226 119.129 120.400 -0.075 0.000 2.414 43 D HA 0.626 5.266 4.640 -0.000 0.000 0.241 43 D C 0.389 176.623 176.300 -0.110 0.000 1.008 43 D CA -1.096 52.859 54.000 -0.075 0.000 1.001 43 D CB 0.498 41.322 40.800 0.040 0.000 1.277 43 D HN -0.074 nan 8.370 nan 0.000 0.538 44 F N 0.925 120.892 119.950 0.029 0.000 2.607 44 F HA 0.204 4.730 4.527 -0.001 0.000 0.374 44 F C 1.777 177.595 175.800 0.030 0.000 1.104 44 F CA 0.119 58.138 58.000 0.030 0.000 1.296 44 F CB 0.441 39.455 39.000 0.024 0.000 1.085 44 F HN 0.472 nan 8.300 nan 0.000 0.584 45 A N 2.898 125.841 122.820 0.205 0.000 2.032 45 A HA 0.265 4.585 4.320 -0.000 0.000 0.221 45 A C 1.262 178.923 177.584 0.128 0.000 1.165 45 A CA 1.703 53.821 52.037 0.135 0.000 0.645 45 A CB -0.881 18.187 19.000 0.114 0.000 0.807 45 A HN 1.066 nan 8.150 nan 0.000 0.453 46 G N -4.647 104.250 108.800 0.161 0.000 2.349 46 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 46 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 46 G C 0.123 175.052 174.900 0.047 0.000 1.380 46 G CA 0.407 45.565 45.100 0.096 0.000 0.811 46 G HN 0.609 nan 8.290 nan 0.000 0.519 47 K N -1.113 119.288 120.400 0.002 0.000 2.426 47 K HA 0.515 4.835 4.320 -0.000 0.000 0.193 47 K C 1.343 177.906 176.600 -0.062 0.000 1.028 47 K CA 1.730 57.981 56.287 -0.061 0.000 1.047 47 K CB -0.375 32.098 32.500 -0.044 0.000 0.821 47 K HN 1.562 nan 8.250 nan 0.000 0.513 48 T N -3.017 111.524 114.554 -0.022 0.000 2.934 48 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 48 T C 1.101 175.802 174.700 0.002 0.000 1.005 48 T CA -0.290 61.804 62.100 -0.011 0.000 1.041 48 T CB 1.407 70.280 68.868 0.008 0.000 1.042 48 T HN 0.070 nan 8.240 nan 0.000 0.505 49 I N 0.830 121.407 120.570 0.011 0.000 2.361 49 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 49 I C 2.109 178.271 176.117 0.075 0.000 1.133 49 I CA 1.625 62.949 61.300 0.041 0.000 1.413 49 I CB -0.521 37.509 38.000 0.050 0.000 1.073 49 I HN 0.808 nan 8.210 nan 0.000 0.424 50 E N 0.614 120.847 120.200 0.055 0.000 2.031 50 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 50 E C 2.146 178.779 176.600 0.056 0.000 0.994 50 E CA 1.867 58.298 56.400 0.053 0.000 0.800 50 E CB -0.244 29.475 29.700 0.031 0.000 0.752 50 E HN 0.587 nan 8.360 nan 0.000 0.447 51 E N 0.389 120.620 120.200 0.052 0.000 2.047 51 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 51 E C 2.206 178.859 176.600 0.088 0.000 0.987 51 E CA 0.960 57.396 56.400 0.061 0.000 0.799 51 E CB -0.063 29.672 29.700 0.059 0.000 0.752 51 E HN 0.273 nan 8.360 nan 0.000 0.449 52 Q N 0.262 120.124 119.800 0.104 0.000 2.119 52 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 52 Q C 2.344 178.435 176.000 0.151 0.000 0.972 52 Q CA 1.230 57.121 55.803 0.148 0.000 0.847 52 Q CB 0.055 28.875 28.738 0.137 0.000 0.903 52 Q HN 0.116 nan 8.270 nan 0.000 0.433 53 S N 1.007 116.806 115.700 0.165 0.000 2.356 53 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 53 S C 1.736 176.425 174.600 0.148 0.000 1.032 53 S CA 1.169 59.519 58.200 0.249 0.000 1.005 53 S CB -0.094 63.313 63.200 0.344 0.000 0.867 53 S HN 0.286 nan 8.310 nan 0.000 0.449 54 K N 0.873 121.319 120.400 0.076 0.000 2.044 54 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 54 K C 2.439 179.041 176.600 0.003 0.000 1.049 54 K CA 1.551 57.846 56.287 0.013 0.000 0.927 54 K CB -0.213 32.288 32.500 0.001 0.000 0.713 54 K HN 0.155 nan 8.250 nan 0.000 0.443 55 Q N 1.006 120.832 119.800 0.042 0.000 2.119 55 Q HA -0.100 4.239 4.340 -0.000 0.000 0.201 55 Q C 1.887 177.905 176.000 0.030 0.000 0.972 55 Q CA 1.314 57.139 55.803 0.037 0.000 0.847 55 Q CB -0.073 28.714 28.738 0.082 0.000 0.903 55 Q HN 0.102 nan 8.270 nan 0.000 0.433 56 V N 0.100 120.061 119.914 0.078 0.000 2.343 56 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 56 V C 2.186 178.305 176.094 0.042 0.000 1.051 56 V CA 1.750 64.105 62.300 0.091 0.000 1.036 56 V CB -0.537 31.381 31.823 0.159 0.000 0.654 56 V HN 0.418 nan 8.190 nan 0.000 0.451 57 M N -0.453 119.155 119.600 0.013 0.000 2.175 57 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 57 M C 2.277 178.448 176.300 -0.216 0.000 1.063 57 M CA 1.717 56.957 55.300 -0.100 0.000 1.119 57 M CB -1.825 30.685 32.600 -0.150 0.000 1.377 57 M HN 0.362 nan 8.290 nan 0.000 0.415 58 T N 1.274 115.687 114.554 -0.235 0.000 2.708 58 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 58 T C 1.691 176.035 174.700 -0.594 0.000 1.037 58 T CA 1.464 63.289 62.100 -0.458 0.000 1.146 58 T CB -0.266 68.369 68.868 -0.388 0.000 0.865 58 T HN 0.301 nan 8.240 nan 0.000 0.435 59 N N 1.178 119.738 118.700 -0.232 0.000 2.120 59 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 59 N C 1.832 177.341 175.510 -0.002 0.000 1.024 59 N CA 0.790 53.831 53.050 -0.014 0.000 0.852 59 N CB -0.569 37.966 38.487 0.080 0.000 1.003 59 N HN 0.332 nan 8.380 nan 0.000 0.424 60 L N 0.984 122.179 121.223 -0.046 0.000 2.056 60 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 60 L C 2.451 179.287 176.870 -0.057 0.000 1.078 60 L CA 1.087 55.919 54.840 -0.012 0.000 0.749 60 L CB -0.286 41.776 42.059 0.003 0.000 0.901 60 L HN 0.204 nan 8.230 nan 0.000 0.433 61 K N -0.489 119.805 120.400 -0.178 0.000 2.032 61 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 61 K C 2.253 178.830 176.600 -0.040 0.000 1.048 61 K CA 1.745 57.922 56.287 -0.184 0.000 0.927 61 K CB -0.259 32.053 32.500 -0.313 0.000 0.712 61 K HN 0.054 nan 8.250 nan 0.000 0.441 62 Y N 0.988 121.268 120.300 -0.033 0.000 2.114 62 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 62 Y C 2.434 178.329 175.900 -0.009 0.000 1.165 62 Y CA 0.995 59.083 58.100 -0.020 0.000 1.148 62 Y CB -0.971 37.482 38.460 -0.012 0.000 0.972 62 Y HN -0.113 nan 8.280 nan 0.000 0.504 63 V N -0.107 119.918 119.914 0.185 0.000 2.261 63 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 63 V C 2.455 178.596 176.094 0.078 0.000 1.047 63 V CA 1.801 64.169 62.300 0.115 0.000 1.015 63 V CB -0.947 30.940 31.823 0.107 0.000 0.642 63 V HN 0.330 nan 8.190 nan 0.000 0.446 64 L N -0.235 121.023 121.223 0.058 0.000 2.046 64 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 64 L C 2.736 179.624 176.870 0.029 0.000 1.077 64 L CA 1.815 56.676 54.840 0.035 0.000 0.747 64 L CB -0.589 41.478 42.059 0.012 0.000 0.896 64 L HN 0.377 nan 8.230 nan 0.000 0.432 65 E N 0.305 120.528 120.200 0.037 0.000 2.106 65 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 65 E C 1.995 178.616 176.600 0.035 0.000 0.984 65 E CA 1.269 57.689 56.400 0.033 0.000 0.806 65 E CB 0.186 29.916 29.700 0.051 0.000 0.750 65 E HN 0.378 nan 8.360 nan 0.000 0.458 66 E N 0.571 120.799 120.200 0.047 0.000 2.118 66 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 66 E C 1.693 178.308 176.600 0.026 0.000 0.992 66 E CA 1.491 57.909 56.400 0.031 0.000 0.804 66 E CB -0.352 29.367 29.700 0.032 0.000 0.741 66 E HN 0.279 nan 8.360 nan 0.000 0.458 67 A N -0.743 122.096 122.820 0.032 0.000 2.168 67 A HA 0.211 4.531 4.320 -0.000 0.000 0.215 67 A C 1.878 179.475 177.584 0.021 0.000 1.152 67 A CA 1.241 53.296 52.037 0.031 0.000 0.716 67 A CB -0.665 18.357 19.000 0.038 0.000 0.794 67 A HN 0.564 nan 8.150 nan 0.000 0.465 68 G N -1.561 107.248 108.800 0.015 0.000 2.157 68 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.239 68 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.239 68 G C 0.444 175.345 174.900 0.002 0.000 0.982 68 G CA 0.786 45.891 45.100 0.008 0.000 0.650 68 G HN 1.052 nan 8.290 nan 0.000 0.527 69 S N -0.873 114.829 115.700 0.002 0.000 2.713 69 S HA 0.936 5.406 4.470 -0.000 0.000 0.296 69 S C 0.429 175.019 174.600 -0.017 0.000 1.114 69 S CA 1.009 59.204 58.200 -0.009 0.000 0.997 69 S CB 1.630 64.828 63.200 -0.004 0.000 1.249 69 S HN 1.907 nan 8.310 nan 0.000 0.534 70 S N -0.251 115.431 115.700 -0.030 0.000 2.636 70 S HA 0.364 4.834 4.470 -0.000 0.000 0.268 70 S C 0.594 175.161 174.600 -0.054 0.000 1.159 70 S CA -0.804 57.368 58.200 -0.047 0.000 0.815 70 S CB 0.531 63.695 63.200 -0.061 0.000 1.130 70 S HN 0.525 nan 8.310 nan 0.000 0.471 71 M N 1.151 120.705 119.600 -0.076 0.000 2.149 71 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 71 M C 0.892 177.173 176.300 -0.033 0.000 1.064 71 M CA 1.574 56.854 55.300 -0.033 0.000 1.102 71 M CB -1.563 30.909 32.600 -0.213 0.000 1.369 71 M HN 0.724 nan 8.290 nan 0.000 0.408 72 D N 0.581 120.852 120.400 -0.216 0.000 2.309 72 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 72 D C 1.334 177.160 176.300 -0.789 0.000 0.968 72 D CA 0.968 54.624 54.000 -0.573 0.000 0.882 72 D CB -0.020 40.619 40.800 -0.267 0.000 0.918 72 D HN 0.400 nan 8.370 nan 0.000 0.503 73 K N -0.060 120.144 120.400 -0.327 0.000 2.397 73 K HA 0.152 4.471 4.320 -0.000 0.000 0.202 73 K C -0.119 176.471 176.600 -0.016 0.000 1.022 73 K CA -0.126 56.071 56.287 -0.150 0.000 1.141 73 K CB 1.553 34.007 32.500 -0.076 0.000 0.857 73 K HN -0.104 nan 8.250 nan 0.000 0.514 74 V N 2.776 122.741 119.914 0.086 0.000 2.415 74 V HA -0.050 4.070 4.120 -0.000 0.000 0.267 74 V C 1.493 177.735 176.094 0.246 0.000 1.042 74 V CA 0.009 62.433 62.300 0.206 0.000 1.000 74 V CB 0.982 33.011 31.823 0.344 0.000 1.015 74 V HN 0.150 nan 8.190 nan 0.000 0.478 75 V N 2.686 122.663 119.914 0.104 0.000 2.719 75 V HA 0.227 4.347 4.120 -0.000 0.000 0.252 75 V C 0.601 176.707 176.094 0.020 0.000 1.065 75 V CA 1.270 63.606 62.300 0.060 0.000 1.086 75 V CB -0.209 31.625 31.823 0.018 0.000 0.700 75 V HN 0.732 nan 8.190 nan 0.000 0.467 76 K N 0.929 121.347 120.400 0.030 0.000 2.580 76 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 76 K C -0.693 175.954 176.600 0.078 0.000 0.936 76 K CA 0.378 56.684 56.287 0.032 0.000 0.852 76 K CB 1.499 34.019 32.500 0.033 0.000 1.329 76 K HN 0.516 nan 8.250 nan 0.000 0.430 77 T N -0.392 114.223 114.554 0.101 0.000 2.924 77 T HA 0.760 5.109 4.350 -0.000 0.000 0.291 77 T C -0.729 174.057 174.700 0.142 0.000 1.045 77 T CA -0.607 61.597 62.100 0.173 0.000 1.015 77 T CB 1.672 70.727 68.868 0.312 0.000 1.103 77 T HN 0.385 nan 8.240 nan 0.000 0.496 78 T N 1.604 116.245 114.554 0.145 0.000 2.812 78 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 78 T C -0.612 174.123 174.700 0.058 0.000 0.990 78 T CA -0.563 61.605 62.100 0.113 0.000 0.960 78 T CB 0.409 69.362 68.868 0.142 0.000 0.948 78 T HN 0.909 nan 8.240 nan 0.000 0.438 79 C N 4.648 123.935 119.300 -0.022 0.000 2.298 79 C HA 0.715 5.175 4.460 -0.000 0.000 0.323 79 C C -0.473 174.252 174.990 -0.441 0.000 1.284 79 C CA -1.038 57.888 59.018 -0.152 0.000 1.577 79 C CB -0.822 26.904 27.740 -0.022 0.000 2.249 79 C HN 0.689 nan 8.230 nan 0.000 0.497 80 L N 4.378 125.280 121.223 -0.536 0.000 2.341 80 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 80 L C -0.188 176.370 176.870 -0.518 0.000 1.005 80 L CA -0.179 54.218 54.840 -0.739 0.000 0.818 80 L CB 0.773 42.443 42.059 -0.648 0.000 1.259 80 L HN 0.499 nan 8.230 nan 0.000 0.418 81 L N 1.480 122.432 121.223 -0.452 0.000 2.342 81 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 81 L C 1.078 177.842 176.870 -0.177 0.000 1.008 81 L CA -0.577 54.090 54.840 -0.290 0.000 0.818 81 L CB 2.054 43.982 42.059 -0.218 0.000 1.296 81 L HN 0.802 nan 8.230 nan 0.000 0.427 82 A N 0.635 123.381 122.820 -0.123 0.000 1.968 82 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 82 A C 0.450 178.003 177.584 -0.053 0.000 1.169 82 A CA 1.192 53.184 52.037 -0.075 0.000 0.638 82 A CB -0.120 18.838 19.000 -0.070 0.000 0.812 82 A HN 0.710 nan 8.150 nan 0.000 0.446 83 D N -1.633 118.736 120.400 -0.051 0.000 2.696 83 D HA 0.348 4.988 4.640 -0.000 0.000 0.251 83 D C 0.386 176.677 176.300 -0.014 0.000 1.188 83 D CA -0.635 53.349 54.000 -0.025 0.000 0.876 83 D CB 1.242 42.033 40.800 -0.015 0.000 1.334 83 D HN -0.052 nan 8.370 nan 0.000 0.540 84 I N 4.219 124.781 120.570 -0.014 0.000 2.423 84 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 84 I C 2.325 178.469 176.117 0.046 0.000 1.151 84 I CA 2.029 63.323 61.300 -0.011 0.000 1.421 84 I CB -0.098 37.879 38.000 -0.038 0.000 1.079 84 I HN 0.534 nan 8.210 nan 0.000 0.431 85 K N -0.632 119.792 120.400 0.040 0.000 2.360 85 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 85 K C 1.516 178.170 176.600 0.089 0.000 1.046 85 K CA 1.814 58.137 56.287 0.060 0.000 0.945 85 K CB -0.990 31.530 32.500 0.034 0.000 0.750 85 K HN 0.459 nan 8.250 nan 0.000 0.464 86 D N -0.982 119.473 120.400 0.093 0.000 2.328 86 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 86 D C 1.155 177.578 176.300 0.206 0.000 1.066 86 D CA -0.300 53.767 54.000 0.113 0.000 0.861 86 D CB -0.196 40.644 40.800 0.067 0.000 0.912 86 D HN 0.403 nan 8.370 nan 0.000 0.521 87 F N 1.786 121.770 119.950 0.056 0.000 2.075 87 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 87 F C 2.253 178.129 175.800 0.126 0.000 1.113 87 F CA 1.749 59.808 58.000 0.098 0.000 1.218 87 F CB -0.539 38.489 39.000 0.047 0.000 0.984 87 F HN 0.020 nan 8.300 nan 0.000 0.472 88 G N -0.360 108.439 108.800 -0.002 0.000 2.408 88 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.217 88 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.217 88 G C 1.788 176.626 174.900 -0.105 0.000 1.150 88 G CA 1.086 46.098 45.100 -0.146 0.000 0.776 88 G HN 0.350 nan 8.290 nan 0.000 0.542 89 V N 0.368 120.279 119.914 -0.004 0.000 2.307 89 V HA -0.079 4.040 4.120 -0.000 0.000 0.245 89 V C 2.306 178.413 176.094 0.022 0.000 1.045 89 V CA 1.704 64.011 62.300 0.011 0.000 1.024 89 V CB -0.585 31.268 31.823 0.049 0.000 0.651 89 V HN 0.402 nan 8.190 nan 0.000 0.449 90 F N 1.986 121.903 119.950 -0.055 0.000 2.134 90 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 90 F C 2.184 177.946 175.800 -0.064 0.000 1.097 90 F CA 2.190 60.169 58.000 -0.035 0.000 1.264 90 F CB -0.543 38.448 39.000 -0.015 0.000 1.001 90 F HN 0.222 nan 8.300 nan 0.000 0.479 91 N N 0.423 118.905 118.700 -0.362 0.000 2.069 91 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 91 N C 2.167 177.496 175.510 -0.301 0.000 1.031 91 N CA 1.856 54.605 53.050 -0.502 0.000 0.852 91 N CB -1.013 37.103 38.487 -0.617 0.000 1.018 91 N HN 0.387 nan 8.380 nan 0.000 0.423 92 G N 0.080 108.755 108.800 -0.208 0.000 2.450 92 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 92 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 92 G C 1.565 176.392 174.900 -0.122 0.000 1.130 92 G CA 0.876 45.900 45.100 -0.127 0.000 0.760 92 G HN 0.378 nan 8.290 nan 0.000 0.557 93 I N -1.385 119.086 120.570 -0.166 0.000 2.400 93 I HA 0.013 4.183 4.170 -0.000 0.000 0.248 93 I C 2.334 178.342 176.117 -0.182 0.000 1.109 93 I CA 0.453 61.664 61.300 -0.147 0.000 1.425 93 I CB -0.233 37.703 38.000 -0.107 0.000 1.094 93 I HN 0.192 nan 8.210 nan 0.000 0.425 94 Y N 1.967 121.971 120.300 -0.494 0.000 2.114 94 Y HA -0.383 4.167 4.550 -0.000 0.000 0.282 94 Y C 2.536 178.379 175.900 -0.095 0.000 1.165 94 Y CA 1.786 59.653 58.100 -0.388 0.000 1.148 94 Y CB -0.336 37.685 38.460 -0.732 0.000 0.972 94 Y HN 0.144 nan 8.280 nan 0.000 0.504 95 A N 0.101 122.954 122.820 0.055 0.000 1.865 95 A HA -0.280 4.039 4.320 -0.000 0.000 0.217 95 A C 2.218 179.787 177.584 -0.025 0.000 1.191 95 A CA 2.040 54.103 52.037 0.043 0.000 0.623 95 A CB -1.051 17.957 19.000 0.014 0.000 0.826 95 A HN 0.649 nan 8.150 nan 0.000 0.444 96 E N -0.536 119.624 120.200 -0.067 0.000 2.085 96 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 96 E C 2.202 178.727 176.600 -0.125 0.000 0.994 96 E CA 1.042 57.394 56.400 -0.080 0.000 0.801 96 E CB -0.236 29.414 29.700 -0.082 0.000 0.743 96 E HN 0.581 nan 8.360 nan 0.000 0.453 97 A N -0.236 122.461 122.820 -0.205 0.000 2.019 97 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 97 A C 1.665 178.977 177.584 -0.455 0.000 1.164 97 A CA 1.039 52.868 52.037 -0.347 0.000 0.644 97 A CB -0.399 18.331 19.000 -0.451 0.000 0.805 97 A HN 0.272 nan 8.150 nan 0.000 0.449 98 F N -1.163 118.640 119.950 -0.245 0.000 2.714 98 F HA 0.340 4.867 4.527 -0.001 0.000 0.294 98 F C 1.980 177.734 175.800 -0.077 0.000 1.120 98 F CA 0.370 58.262 58.000 -0.180 0.000 1.398 98 F CB -0.128 38.700 39.000 -0.288 0.000 1.120 98 F HN 0.439 nan 8.300 nan 0.000 0.589 99 G N 1.021 109.861 108.800 0.066 0.000 2.596 99 G HA2 -0.507 3.453 3.960 -0.000 0.000 0.304 99 G HA3 -0.507 3.453 3.960 -0.000 0.000 0.304 99 G C 1.132 176.075 174.900 0.070 0.000 1.189 99 G CA 0.732 45.857 45.100 0.041 0.000 0.986 99 G HN 0.523 nan 8.290 nan 0.000 0.548 100 N N -0.017 118.729 118.700 0.077 0.000 2.463 100 N HA 0.242 4.982 4.740 -0.000 0.000 0.181 100 N C 1.048 176.618 175.510 0.099 0.000 1.078 100 N CA 1.826 54.917 53.050 0.069 0.000 0.902 100 N CB -0.147 38.372 38.487 0.054 0.000 0.970 100 N HN 1.147 nan 8.380 nan 0.000 0.451 101 H N 0.662 119.757 119.070 0.042 0.000 2.580 101 H HA 0.466 5.021 4.556 -0.000 0.000 0.322 101 H C -0.608 174.684 175.328 -0.059 0.000 1.082 101 H CA 0.205 56.266 56.048 0.022 0.000 1.383 101 H CB 0.707 30.525 29.762 0.094 0.000 1.450 101 H HN 0.201 nan 8.280 nan 0.000 0.505 102 K N 6.912 126.952 120.400 -0.600 0.000 2.646 102 K HA 0.257 4.577 4.320 -0.000 0.000 0.210 102 K C -2.588 173.667 176.600 -0.576 0.000 1.020 102 K CA -1.778 54.237 56.287 -0.453 0.000 1.040 102 K CB 1.245 33.623 32.500 -0.202 0.000 1.253 102 K HN 0.548 nan 8.250 nan 0.000 0.532 103 P HA 0.101 nan 4.420 nan 0.000 0.274 103 P C -0.336 176.839 177.300 -0.209 0.000 1.246 103 P CA -0.529 62.311 63.100 -0.433 0.000 0.795 103 P CB 0.626 32.087 31.700 -0.399 0.000 1.006 104 A N 1.633 124.387 122.820 -0.111 0.000 2.429 104 A HA 0.420 4.739 4.320 -0.000 0.000 0.242 104 A C 0.347 177.919 177.584 -0.019 0.000 1.088 104 A CA 0.241 52.248 52.037 -0.049 0.000 0.784 104 A CB -0.185 18.804 19.000 -0.019 0.000 1.038 104 A HN 0.655 nan 8.150 nan 0.000 0.501 105 R N -0.395 120.109 120.500 0.006 0.000 2.594 105 R HA 0.575 4.915 4.340 -0.000 0.000 0.265 105 R C -1.418 174.910 176.300 0.047 0.000 1.070 105 R CA -0.079 56.039 56.100 0.030 0.000 0.909 105 R CB 1.715 32.013 30.300 -0.002 0.000 1.243 105 R HN 1.191 nan 8.270 nan 0.000 0.455 106 A N 2.416 125.281 122.820 0.074 0.000 2.371 106 A HA 0.698 5.018 4.320 -0.000 0.000 0.311 106 A C -1.399 176.254 177.584 0.115 0.000 1.068 106 A CA -0.625 51.474 52.037 0.102 0.000 0.744 106 A CB 1.568 20.647 19.000 0.132 0.000 1.239 106 A HN 0.780 nan 8.150 nan 0.000 0.435 107 C N 3.257 122.627 119.300 0.117 0.000 2.609 107 C HA 0.976 5.436 4.460 -0.000 0.000 0.313 107 C C -1.280 173.768 174.990 0.097 0.000 1.175 107 C CA -0.870 58.175 59.018 0.044 0.000 1.434 107 C CB 0.021 27.797 27.740 0.060 0.000 2.005 107 C HN 1.285 nan 8.230 nan 0.000 0.471 108 F N 2.903 122.786 119.950 -0.113 0.000 2.741 108 F HA 0.826 5.353 4.527 -0.000 0.000 0.313 108 F C -0.599 175.131 175.800 -0.116 0.000 1.153 108 F CA -0.702 57.220 58.000 -0.131 0.000 0.931 108 F CB 0.786 39.730 39.000 -0.092 0.000 1.335 108 F HN 0.787 nan 8.300 nan 0.000 0.460 109 A N 1.422 124.294 122.820 0.087 0.000 2.274 109 A HA 0.857 5.177 4.320 -0.000 0.000 0.309 109 A C -0.177 177.533 177.584 0.210 0.000 1.226 109 A CA -0.132 51.908 52.037 0.006 0.000 0.853 109 A CB 0.255 19.249 19.000 -0.009 0.000 1.146 109 A HN 1.516 nan 8.150 nan 0.000 0.518 110 A N 1.499 124.375 122.820 0.094 0.000 2.271 110 A HA 0.640 4.960 4.320 -0.000 0.000 0.288 110 A C 1.458 179.092 177.584 0.083 0.000 1.094 110 A CA 0.159 52.309 52.037 0.189 0.000 0.828 110 A CB 0.077 19.155 19.000 0.129 0.000 1.091 110 A HN 1.892 nan 8.150 nan 0.000 0.493 111 A N 0.208 123.072 122.820 0.073 0.000 1.877 111 A HA 0.407 4.727 4.320 -0.000 0.000 0.216 111 A C 1.201 178.796 177.584 0.019 0.000 1.186 111 A CA 2.171 54.229 52.037 0.035 0.000 0.620 111 A CB -0.528 18.488 19.000 0.027 0.000 0.822 111 A HN 2.317 nan 8.150 nan 0.000 0.443 112 A N -2.404 120.429 122.820 0.021 0.000 2.599 112 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 112 A C -1.138 176.453 177.584 0.012 0.000 1.101 112 A CA -0.576 51.466 52.037 0.008 0.000 0.674 112 A CB 0.560 19.564 19.000 0.007 0.000 1.277 112 A HN 0.341 nan 8.150 nan 0.000 0.419 113 L N 0.226 121.453 121.223 0.006 0.000 2.301 113 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 113 L C -2.395 174.499 176.870 0.040 0.000 1.016 113 L CA -2.349 52.499 54.840 0.014 0.000 0.821 113 L CB 2.087 44.146 42.059 -0.000 0.000 1.346 113 L HN 0.426 nan 8.230 nan 0.000 0.429 114 P HA 0.019 nan 4.420 nan 0.000 0.264 114 P C -0.604 176.776 177.300 0.134 0.000 1.183 114 P CA 0.138 63.274 63.100 0.060 0.000 0.763 114 P CB 0.237 31.952 31.700 0.025 0.000 0.807 115 K N 1.994 122.474 120.400 0.133 0.000 3.160 115 K HA -0.207 4.113 4.320 -0.000 0.000 0.280 115 K C 0.919 177.660 176.600 0.236 0.000 1.154 115 K CA 0.672 57.091 56.287 0.220 0.000 0.822 115 K CB -2.359 30.307 32.500 0.276 0.000 1.239 115 K HN 0.998 nan 8.250 nan 0.000 0.489 116 G N -0.295 108.563 108.800 0.097 0.000 2.203 116 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 116 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 116 G C 0.269 175.104 174.900 -0.108 0.000 1.012 116 G CA 0.553 45.646 45.100 -0.011 0.000 0.749 116 G HN 0.917 nan 8.290 nan 0.000 0.512 117 A N -0.610 122.232 122.820 0.036 0.000 2.511 117 A HA 0.610 4.930 4.320 -0.000 0.000 0.242 117 A C 1.535 179.076 177.584 -0.071 0.000 1.069 117 A CA 0.453 52.498 52.037 0.014 0.000 0.763 117 A CB 0.259 19.446 19.000 0.311 0.000 1.001 117 A HN 0.748 nan 8.150 nan 0.000 0.498 118 L N 2.070 123.217 121.223 -0.127 0.000 2.313 118 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 118 L C 0.567 177.382 176.870 -0.092 0.000 1.119 118 L CA 0.733 55.513 54.840 -0.101 0.000 0.809 118 L CB -0.263 41.736 42.059 -0.100 0.000 0.933 118 L HN 0.549 nan 8.230 nan 0.000 0.449 119 V N -0.671 119.208 119.914 -0.059 0.000 3.077 119 V HA 0.426 4.545 4.120 -0.000 0.000 0.299 119 V C -1.815 174.237 176.094 -0.071 0.000 1.276 119 V CA -0.552 61.665 62.300 -0.139 0.000 0.993 119 V CB 2.661 34.368 31.823 -0.194 0.000 1.076 119 V HN 0.176 nan 8.190 nan 0.000 0.434 120 E N 3.599 123.713 120.200 -0.143 0.000 2.275 120 E HA 0.739 5.088 4.350 -0.000 0.000 0.270 120 E C -2.138 174.415 176.600 -0.078 0.000 0.882 120 E CA -0.578 55.782 56.400 -0.067 0.000 0.758 120 E CB 2.441 32.103 29.700 -0.064 0.000 1.195 120 E HN 0.609 nan 8.360 nan 0.000 0.419 121 V N 4.338 124.274 119.914 0.036 0.000 2.531 121 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 121 V C -0.367 175.801 176.094 0.123 0.000 1.034 121 V CA -0.720 61.649 62.300 0.115 0.000 0.865 121 V CB 1.567 33.559 31.823 0.281 0.000 0.995 121 V HN 0.754 nan 8.190 nan 0.000 0.424 122 E N 3.858 124.132 120.200 0.122 0.000 2.264 122 E HA 0.869 5.218 4.350 -0.000 0.000 0.260 122 E C -0.702 175.994 176.600 0.160 0.000 0.961 122 E CA -0.730 55.747 56.400 0.129 0.000 0.834 122 E CB 2.350 32.116 29.700 0.110 0.000 1.230 122 E HN 0.797 nan 8.360 nan 0.000 0.412 123 C N -0.512 118.876 119.300 0.146 0.000 3.321 123 C HA 0.740 5.200 4.460 -0.000 0.000 0.329 123 C C -1.049 173.989 174.990 0.079 0.000 1.394 123 C CA -0.955 58.144 59.018 0.136 0.000 1.291 123 C CB -0.167 27.682 27.740 0.181 0.000 1.606 123 C HN 0.827 nan 8.230 nan 0.000 0.463 124 I N 1.976 122.561 120.570 0.025 0.000 2.433 124 I HA 0.725 4.895 4.170 -0.000 0.000 0.292 124 I C 0.447 176.515 176.117 -0.081 0.000 1.001 124 I CA -0.193 61.032 61.300 -0.126 0.000 1.119 124 I CB 1.688 39.576 38.000 -0.186 0.000 1.289 124 I HN 1.129 nan 8.210 nan 0.000 0.438 125 A N 3.815 126.562 122.820 -0.121 0.000 2.485 125 A HA 0.847 5.167 4.320 -0.000 0.000 0.292 125 A C -0.632 176.898 177.584 -0.090 0.000 1.147 125 A CA -0.589 51.416 52.037 -0.053 0.000 0.750 125 A CB 2.069 21.068 19.000 -0.002 0.000 1.331 125 A HN 0.536 nan 8.150 nan 0.000 0.419 126 T N 0.139 114.666 114.554 -0.046 0.000 2.945 126 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 126 T C 0.001 174.686 174.700 -0.024 0.000 1.025 126 T CA -0.419 61.658 62.100 -0.039 0.000 1.039 126 T CB 0.216 69.071 68.868 -0.021 0.000 1.068 126 T HN 0.474 nan 8.240 nan 0.000 0.497 127 L N 0.000 121.215 121.223 -0.013 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 127 L CB 0.000 42.063 42.059 0.006 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502