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 3jtb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHSWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTNPGHSAL MKGTLTLK 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 0.000 177.532 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 2 E N -0.435 119.726 120.200 -0.066 0.000 2.478 2 E HA 0.120 4.869 4.350 0.665 0.000 0.262 2 E C 0.480 177.018 176.600 -0.102 0.000 1.243 2 E CA 0.052 56.424 56.400 -0.048 0.000 1.039 2 E CB 0.025 29.705 29.700 -0.034 0.000 0.983 2 E HN 0.911 nan 8.360 nan 0.000 0.479 3 c N 0.855 119.431 118.600 -0.040 0.000 3.826 3 c HA -0.141 4.828 4.570 0.665 0.000 0.290 3 c C 0.485 174.155 174.090 -0.700 0.000 1.472 3 c CA 1.080 57.353 56.329 -0.093 0.000 2.031 3 c CB -3.277 39.182 42.510 -0.086 0.000 1.300 3 c HN 0.781 nan 8.230 nan 0.000 0.682 4 S N -2.772 112.465 115.700 -0.772 0.000 2.595 4 S HA 0.758 5.627 4.470 0.665 0.000 0.270 4 S C -1.249 172.982 174.600 -0.616 0.000 1.145 4 S CA -0.250 57.288 58.200 -1.103 0.000 0.825 4 S CB 1.823 64.650 63.200 -0.622 0.000 1.107 4 S HN 1.168 nan 8.310 nan 0.000 0.461 5 V N 0.795 120.391 119.914 -0.531 0.000 2.925 5 V HA 0.604 5.123 4.120 0.665 0.000 0.311 5 V C -1.836 174.099 176.094 -0.266 0.000 1.104 5 V CA -0.611 61.541 62.300 -0.248 0.000 0.954 5 V CB 2.191 33.961 31.823 -0.089 0.000 1.022 5 V HN 1.038 nan 8.190 nan 0.000 0.427 6 D N 5.691 125.983 120.400 -0.180 0.000 2.473 6 D HA 0.427 5.465 4.640 0.665 0.000 0.226 6 D C -0.536 175.693 176.300 -0.118 0.000 1.089 6 D CA 0.284 54.196 54.000 -0.147 0.000 0.883 6 D CB 1.789 42.531 40.800 -0.097 0.000 1.029 6 D HN 0.485 nan 8.370 nan 0.000 0.517 7 I N 1.472 121.953 120.570 -0.149 0.000 2.474 7 I HA 0.231 4.800 4.170 0.665 0.000 0.294 7 I C -0.919 175.215 176.117 0.027 0.000 1.005 7 I CA -0.618 60.624 61.300 -0.097 0.000 1.113 7 I CB 1.710 39.548 38.000 -0.268 0.000 1.289 7 I HN 0.041 nan 8.210 nan 0.000 0.436 8 Q N 4.313 124.187 119.800 0.124 0.000 2.342 8 Q HA 0.588 5.327 4.340 0.665 0.000 0.267 8 Q C -0.442 175.704 176.000 0.244 0.000 1.038 8 Q CA -0.678 55.224 55.803 0.166 0.000 0.832 8 Q CB 2.224 31.030 28.738 0.113 0.000 1.323 8 Q HN 0.767 nan 8.270 nan 0.000 0.448 9 G N 1.764 110.647 108.800 0.138 0.000 2.335 9 G HA2 0.445 4.804 3.960 0.665 0.000 0.316 9 G HA3 0.445 4.804 3.960 0.665 0.000 0.316 9 G C -0.683 174.077 174.900 -0.234 0.000 1.129 9 G CA -0.373 44.602 45.100 -0.207 0.000 0.899 9 G HN 0.641 nan 8.290 nan 0.000 0.448 10 N N 0.541 119.119 118.700 -0.203 0.000 2.989 10 N HA 0.289 5.428 4.740 0.665 0.000 0.338 10 N C 0.183 175.775 175.510 0.136 0.000 1.369 10 N CA -0.891 52.153 53.050 -0.009 0.000 0.794 10 N CB 0.734 39.251 38.487 0.050 0.000 1.359 10 N HN 0.122 nan 8.380 nan 0.000 0.609 11 D N -1.100 119.423 120.400 0.205 0.000 2.312 11 D HA -0.025 5.014 4.640 0.665 0.000 0.211 11 D C 0.254 176.621 176.300 0.112 0.000 0.964 11 D CA 1.128 55.252 54.000 0.207 0.000 0.877 11 D CB 0.003 40.898 40.800 0.158 0.000 0.924 11 D HN 0.551 nan 8.370 nan 0.000 0.515 12 Q N -0.494 119.343 119.800 0.062 0.000 2.189 12 Q HA 0.322 5.061 4.340 0.665 0.000 0.221 12 Q C 0.245 176.217 176.000 -0.046 0.000 0.848 12 Q CA -0.210 55.599 55.803 0.009 0.000 1.007 12 Q CB 0.633 29.374 28.738 0.005 0.000 1.116 12 Q HN 0.028 nan 8.270 nan 0.000 0.481 13 M N 0.676 120.248 119.600 -0.046 0.000 2.503 13 M HA -0.272 4.607 4.480 0.665 0.000 0.208 13 M C -1.484 174.651 176.300 -0.276 0.000 0.434 13 M CA 0.723 55.912 55.300 -0.186 0.000 0.551 13 M CB -0.695 31.753 32.600 -0.253 0.000 2.025 13 M HN 0.302 nan 8.290 nan 0.000 0.827 14 Q N -0.333 119.300 119.800 -0.278 0.000 2.359 14 Q HA 0.667 5.406 4.340 0.665 0.000 0.274 14 Q C -0.977 174.894 176.000 -0.214 0.000 1.074 14 Q CA -0.593 55.083 55.803 -0.212 0.000 0.810 14 Q CB 1.785 30.485 28.738 -0.064 0.000 1.342 14 Q HN 0.275 nan 8.270 nan 0.000 0.427 15 F N 1.422 121.358 119.950 -0.023 0.000 2.378 15 F HA 0.189 5.096 4.527 0.634 0.000 0.319 15 F C 1.500 177.341 175.800 0.067 0.000 1.155 15 F CA -0.585 57.447 58.000 0.053 0.000 1.157 15 F CB 0.604 39.732 39.000 0.214 0.000 1.252 15 F HN 0.593 nan 8.300 nan 0.000 0.550 16 N N -0.718 118.155 118.700 0.289 0.000 2.268 16 N HA 0.036 5.175 4.740 0.665 0.000 0.204 16 N C -0.210 175.396 175.510 0.160 0.000 1.124 16 N CA 0.202 53.352 53.050 0.167 0.000 0.838 16 N CB 0.563 39.118 38.487 0.113 0.000 0.994 16 N HN 0.520 nan 8.380 nan 0.000 0.489 17 T N 0.103 114.796 114.554 0.232 0.000 2.942 17 T HA 0.228 4.976 4.350 0.665 0.000 0.327 17 T C -0.689 174.236 174.700 0.374 0.000 1.360 17 T CA -0.734 61.501 62.100 0.224 0.000 1.055 17 T CB 1.094 70.045 68.868 0.138 0.000 1.261 17 T HN 0.228 nan 8.240 nan 0.000 0.485 18 N N 1.911 120.797 118.700 0.311 0.000 2.166 18 N HA 0.273 5.412 4.740 0.665 0.000 0.213 18 N C -0.124 175.569 175.510 0.305 0.000 1.222 18 N CA -0.216 53.009 53.050 0.290 0.000 0.900 18 N CB 1.062 39.624 38.487 0.125 0.000 1.055 18 N HN 0.605 nan 8.380 nan 0.000 0.515 19 A N 1.299 124.305 122.820 0.310 0.000 2.340 19 A HA 0.668 5.387 4.320 0.665 0.000 0.297 19 A C -0.902 176.826 177.584 0.240 0.000 1.195 19 A CA -0.578 51.618 52.037 0.265 0.000 0.769 19 A CB 0.702 19.790 19.000 0.147 0.000 1.163 19 A HN 0.228 nan 8.150 nan 0.000 0.472 20 I N 1.144 121.882 120.570 0.279 0.000 2.525 20 I HA 0.549 5.118 4.170 0.665 0.000 0.301 20 I C 0.309 176.457 176.117 0.052 0.000 0.992 20 I CA -0.235 61.126 61.300 0.101 0.000 1.162 20 I CB 2.438 40.427 38.000 -0.019 0.000 1.332 20 I HN 0.571 nan 8.210 nan 0.000 0.458 21 T N 5.459 120.004 114.554 -0.015 0.000 2.841 21 T HA 0.572 5.320 4.350 0.665 0.000 0.285 21 T C -1.143 173.417 174.700 -0.232 0.000 0.991 21 T CA -0.491 61.568 62.100 -0.067 0.000 0.966 21 T CB 0.826 69.691 68.868 -0.005 0.000 0.962 21 T HN 0.197 nan 8.240 nan 0.000 0.438 22 V N 5.509 125.218 119.914 -0.342 0.000 2.347 22 V HA 0.362 4.881 4.120 0.665 0.000 0.280 22 V C 0.315 176.295 176.094 -0.190 0.000 1.021 22 V CA -1.045 60.932 62.300 -0.538 0.000 0.847 22 V CB 1.376 32.831 31.823 -0.614 0.000 0.990 22 V HN 0.864 nan 8.190 nan 0.000 0.444 23 D N 4.586 124.950 120.400 -0.060 0.000 2.382 23 D HA 0.040 5.079 4.640 0.665 0.000 0.259 23 D C 1.253 177.546 176.300 -0.010 0.000 1.224 23 D CA -0.040 53.956 54.000 -0.006 0.000 0.894 23 D CB 1.016 41.840 40.800 0.039 0.000 1.127 23 D HN 0.344 nan 8.370 nan 0.000 0.487 24 K N 2.008 122.399 120.400 -0.014 0.000 2.242 24 K HA -0.166 4.553 4.320 0.665 0.000 0.206 24 K C 1.583 178.184 176.600 0.002 0.000 1.045 24 K CA 0.846 57.129 56.287 -0.007 0.000 0.930 24 K CB -0.073 32.427 32.500 0.000 0.000 0.726 24 K HN 0.306 nan 8.250 nan 0.000 0.462 25 S N 0.007 115.711 115.700 0.006 0.000 2.423 25 S HA -0.068 4.801 4.470 0.665 0.000 0.231 25 S C 0.808 175.412 174.600 0.007 0.000 1.014 25 S CA 0.278 58.482 58.200 0.007 0.000 0.965 25 S CB -0.055 63.149 63.200 0.007 0.000 0.785 25 S HN 0.319 nan 8.310 nan 0.000 0.495 26 c N 2.559 121.168 118.600 0.015 0.000 2.648 26 c HA 0.217 5.186 4.570 0.665 0.000 0.419 26 c C 1.706 175.798 174.090 0.002 0.000 1.352 26 c CA -0.510 55.828 56.329 0.014 0.000 1.816 26 c CB 0.222 42.768 42.510 0.060 0.000 2.598 26 c HN 0.413 nan 8.230 nan 0.000 0.598 27 K N 0.658 121.052 120.400 -0.011 0.000 2.167 27 K HA 0.006 4.725 4.320 0.665 0.000 0.203 27 K C 0.816 177.404 176.600 -0.020 0.000 1.052 27 K CA 1.348 57.630 56.287 -0.009 0.000 0.956 27 K CB 0.121 32.615 32.500 -0.011 0.000 0.735 27 K HN 0.677 nan 8.250 nan 0.000 0.451 28 Q N -1.021 118.748 119.800 -0.052 0.000 2.397 28 Q HA 0.301 5.040 4.340 0.665 0.000 0.275 28 Q C -1.400 174.504 176.000 -0.161 0.000 1.090 28 Q CA -0.707 55.026 55.803 -0.116 0.000 0.809 28 Q CB 1.889 30.555 28.738 -0.121 0.000 1.362 28 Q HN 0.003 nan 8.270 nan 0.000 0.431 29 F N 0.597 120.192 119.950 -0.591 0.000 2.529 29 F HA 0.501 5.414 4.527 0.644 0.000 0.320 29 F C -0.733 174.620 175.800 -0.744 0.000 1.118 29 F CA -0.247 57.358 58.000 -0.658 0.000 0.915 29 F CB 1.925 40.499 39.000 -0.709 0.000 1.161 29 F HN 0.297 nan 8.300 nan 0.000 0.445 30 T N 5.127 119.122 114.554 -0.931 0.000 2.807 30 T HA 0.560 5.308 4.350 0.665 0.000 0.279 30 T C -1.054 173.207 174.700 -0.730 0.000 0.993 30 T CA -0.625 61.088 62.100 -0.645 0.000 0.970 30 T CB 1.675 70.272 68.868 -0.452 0.000 0.950 30 T HN 0.309 nan 8.240 nan 0.000 0.441 31 V N 4.663 124.266 119.914 -0.519 0.000 2.357 31 V HA 0.367 4.886 4.120 0.665 0.000 0.284 31 V C -0.284 175.546 176.094 -0.440 0.000 1.018 31 V CA -1.031 60.913 62.300 -0.594 0.000 0.841 31 V CB 1.059 32.274 31.823 -1.013 0.000 0.991 31 V HN 0.796 nan 8.190 nan 0.000 0.437 32 N N 5.267 123.750 118.700 -0.362 0.000 2.457 32 N HA 0.443 5.582 4.740 0.665 0.000 0.250 32 N C -0.760 174.633 175.510 -0.195 0.000 0.982 32 N CA -0.411 52.499 53.050 -0.233 0.000 0.941 32 N CB 2.602 40.983 38.487 -0.177 0.000 1.120 32 N HN 0.570 nan 8.380 nan 0.000 0.505 33 L N 1.625 122.771 121.223 -0.128 0.000 2.325 33 L HA 0.635 5.374 4.340 0.665 0.000 0.278 33 L C 0.032 176.933 176.870 0.052 0.000 1.023 33 L CA -0.200 54.623 54.840 -0.028 0.000 0.811 33 L CB 1.498 43.582 42.059 0.042 0.000 1.249 33 L HN 0.573 nan 8.230 nan 0.000 0.431 34 S N 2.084 117.844 115.700 0.099 0.000 2.661 34 S HA 0.569 5.438 4.470 0.665 0.000 0.285 34 S C -1.120 173.617 174.600 0.228 0.000 1.138 34 S CA -0.663 57.619 58.200 0.137 0.000 0.855 34 S CB 1.361 64.614 63.200 0.088 0.000 1.136 34 S HN 0.907 nan 8.310 nan 0.000 0.484 35 H N 1.388 120.527 119.070 0.116 0.000 2.854 35 H HA 0.567 5.521 4.556 0.663 0.000 0.275 35 H C -3.190 172.199 175.328 0.102 0.000 1.198 35 H CA -2.015 54.121 56.048 0.147 0.000 1.489 35 H CB 0.905 30.760 29.762 0.156 0.000 1.519 35 H HN 0.401 nan 8.280 nan 0.000 0.503 36 P HA 0.433 nan 4.420 nan 0.000 0.272 36 P C 0.306 177.779 177.300 0.289 0.000 1.223 36 P CA 0.687 63.921 63.100 0.223 0.000 0.784 36 P CB 1.146 32.933 31.700 0.146 0.000 0.923 37 G N 1.975 110.865 108.800 0.151 0.000 2.331 37 G HA2 -0.062 4.297 3.960 0.665 0.000 0.479 37 G HA3 -0.062 4.297 3.960 0.665 0.000 0.479 37 G C -0.475 174.440 174.900 0.024 0.000 1.262 37 G CA -0.055 45.116 45.100 0.118 0.000 1.029 37 G HN 0.626 nan 8.290 nan 0.000 0.487 38 N N -1.339 117.364 118.700 0.005 0.000 2.082 38 N HA 0.329 5.468 4.740 0.665 0.000 0.228 38 N C 0.232 175.713 175.510 -0.049 0.000 1.341 38 N CA -0.419 52.614 53.050 -0.029 0.000 0.873 38 N CB 0.774 39.259 38.487 -0.004 0.000 1.137 38 N HN 0.502 nan 8.380 nan 0.000 0.505 39 L N 2.107 123.301 121.223 -0.047 0.000 2.305 39 L HA 0.529 5.268 4.340 0.665 0.000 0.281 39 L C -2.107 174.693 176.870 -0.117 0.000 1.085 39 L CA -1.858 52.960 54.840 -0.037 0.000 0.813 39 L CB 1.014 43.097 42.059 0.040 0.000 1.157 39 L HN -0.005 nan 8.230 nan 0.000 0.436 40 P HA 0.136 nan 4.420 nan 0.000 0.281 40 P C 0.120 177.388 177.300 -0.052 0.000 1.281 40 P CA -0.696 62.354 63.100 -0.083 0.000 0.811 40 P CB 1.182 32.857 31.700 -0.043 0.000 1.154 41 K N 0.621 120.998 120.400 -0.039 0.000 2.059 41 K HA -0.207 4.512 4.320 0.665 0.000 0.212 41 K C 1.583 178.194 176.600 0.020 0.000 1.050 41 K CA 2.210 58.495 56.287 -0.002 0.000 0.927 41 K CB -0.445 32.060 32.500 0.008 0.000 0.714 41 K HN 0.535 nan 8.250 nan 0.000 0.447 42 N N -0.106 118.607 118.700 0.021 0.000 2.521 42 N HA -0.073 5.066 4.740 0.665 0.000 0.188 42 N C 1.233 176.768 175.510 0.042 0.000 1.146 42 N CA 0.693 53.769 53.050 0.044 0.000 0.893 42 N CB 0.371 38.879 38.487 0.035 0.000 0.975 42 N HN 0.037 nan 8.380 nan 0.000 0.451 43 V N -0.605 119.326 119.914 0.028 0.000 3.090 43 V HA 0.279 4.798 4.120 0.665 0.000 0.237 43 V C 0.459 176.589 176.094 0.060 0.000 1.209 43 V CA 0.481 62.804 62.300 0.040 0.000 1.209 43 V CB 0.083 31.923 31.823 0.028 0.000 0.971 43 V HN 0.230 nan 8.190 nan 0.000 0.477 44 M N 1.408 121.033 119.600 0.041 0.000 3.269 44 M HA 0.572 5.451 4.480 0.665 0.000 0.340 44 M C -0.079 176.137 176.300 -0.140 0.000 1.662 44 M CA -0.592 54.733 55.300 0.043 0.000 0.547 44 M CB 0.395 33.072 32.600 0.127 0.000 1.449 44 M HN 0.153 nan 8.290 nan 0.000 0.459 45 G N 1.328 110.023 108.800 -0.174 0.000 2.372 45 G HA2 0.558 4.917 3.960 0.665 0.000 0.283 45 G HA3 0.558 4.917 3.960 0.665 0.000 0.283 45 G C -0.925 173.794 174.900 -0.302 0.000 1.177 45 G CA -0.151 44.852 45.100 -0.161 0.000 0.842 45 G HN 0.613 nan 8.290 nan 0.000 0.503 46 H N -0.161 119.003 119.070 0.157 0.000 2.690 46 H HA 0.691 5.638 4.556 0.651 0.000 0.368 46 H C -0.094 175.349 175.328 0.192 0.000 1.150 46 H CA -0.730 55.384 56.048 0.110 0.000 1.174 46 H CB 2.134 31.907 29.762 0.018 0.000 1.684 46 H HN 0.690 nan 8.280 nan 0.000 0.538 47 S N 0.703 116.628 115.700 0.375 0.000 2.595 47 S HA 0.462 5.331 4.470 0.665 0.000 0.281 47 S C -1.552 173.346 174.600 0.498 0.000 1.117 47 S CA -1.014 57.410 58.200 0.374 0.000 0.873 47 S CB 2.323 65.685 63.200 0.271 0.000 1.108 47 S HN 0.621 nan 8.310 nan 0.000 0.477 48 W N 2.477 123.918 121.300 0.234 0.000 2.361 48 W HA 0.675 5.396 4.660 0.102 0.000 0.314 48 W C -1.563 174.966 176.519 0.017 0.000 1.041 48 W CA -0.402 57.033 57.345 0.150 0.000 1.241 48 W CB 1.303 30.789 29.460 0.044 0.000 1.279 48 W HN 0.691 nan 8.180 nan 0.000 0.436 49 V N 6.942 126.508 119.914 -0.580 0.000 2.864 49 V HA 0.558 5.076 4.120 0.665 0.000 0.314 49 V C -1.089 174.203 176.094 -1.337 0.000 1.073 49 V CA -1.191 60.646 62.300 -0.772 0.000 0.956 49 V CB 1.639 33.030 31.823 -0.720 0.000 1.023 49 V HN 0.368 nan 8.190 nan 0.000 0.435 50 L N 3.371 124.082 121.223 -0.853 0.000 2.385 50 L HA 0.933 5.672 4.340 0.665 0.000 0.273 50 L C -0.236 176.513 176.870 -0.202 0.000 0.990 50 L CA 0.379 54.838 54.840 -0.635 0.000 0.821 50 L CB 1.869 43.555 42.059 -0.621 0.000 1.279 50 L HN 1.009 nan 8.230 nan 0.000 0.412 51 S N 0.805 116.549 115.700 0.072 0.000 2.611 51 S HA 0.586 5.454 4.470 0.665 0.000 0.268 51 S C -0.522 174.218 174.600 0.234 0.000 1.156 51 S CA -0.269 58.059 58.200 0.215 0.000 0.817 51 S CB 0.770 64.124 63.200 0.257 0.000 1.122 51 S HN 0.963 nan 8.310 nan 0.000 0.466 52 T N -0.638 113.943 114.554 0.045 0.000 2.932 52 T HA 0.511 5.260 4.350 0.665 0.000 0.312 52 T C 1.699 176.335 174.700 -0.107 0.000 1.071 52 T CA -0.111 61.847 62.100 -0.236 0.000 1.128 52 T CB 0.455 69.139 68.868 -0.306 0.000 0.984 52 T HN 1.586 nan 8.240 nan 0.000 0.549 53 A N 2.415 125.152 122.820 -0.138 0.000 2.032 53 A HA 0.084 4.803 4.320 0.665 0.000 0.221 53 A C 2.596 180.108 177.584 -0.121 0.000 1.165 53 A CA 1.871 53.844 52.037 -0.107 0.000 0.645 53 A CB -1.365 17.574 19.000 -0.102 0.000 0.807 53 A HN 1.270 nan 8.150 nan 0.000 0.453 54 A N -0.581 122.168 122.820 -0.118 0.000 1.930 54 A HA -0.053 4.666 4.320 0.665 0.000 0.215 54 A C 1.631 179.160 177.584 -0.093 0.000 1.176 54 A CA 1.518 53.495 52.037 -0.101 0.000 0.632 54 A CB -0.268 18.678 19.000 -0.091 0.000 0.819 54 A HN 0.408 nan 8.150 nan 0.000 0.445 55 D N -0.849 119.505 120.400 -0.078 0.000 2.347 55 D HA -0.025 5.014 4.640 0.665 0.000 0.213 55 D C 1.714 177.964 176.300 -0.084 0.000 0.985 55 D CA 0.718 54.687 54.000 -0.053 0.000 0.879 55 D CB -0.164 40.632 40.800 -0.008 0.000 0.919 55 D HN 0.566 nan 8.370 nan 0.000 0.526 56 M N 0.507 120.010 119.600 -0.162 0.000 2.089 56 M HA -0.332 4.547 4.480 0.665 0.000 0.257 56 M C 2.044 178.096 176.300 -0.414 0.000 1.071 56 M CA 1.726 56.769 55.300 -0.427 0.000 1.096 56 M CB 0.109 32.352 32.600 -0.595 0.000 1.330 56 M HN -0.192 nan 8.290 nan 0.000 0.403 57 Q N 0.108 119.747 119.800 -0.268 0.000 2.167 57 Q HA -0.004 4.734 4.340 0.665 0.000 0.202 57 Q C 1.932 177.858 176.000 -0.123 0.000 0.970 57 Q CA 2.103 57.787 55.803 -0.199 0.000 0.855 57 Q CB -0.881 27.770 28.738 -0.145 0.000 0.911 57 Q HN 0.685 nan 8.270 nan 0.000 0.438 58 G N -0.836 107.910 108.800 -0.090 0.000 2.422 58 G HA2 -0.142 4.217 3.960 0.665 0.000 0.218 58 G HA3 -0.142 4.217 3.960 0.665 0.000 0.218 58 G C 1.358 176.244 174.900 -0.023 0.000 1.140 58 G CA 0.938 46.011 45.100 -0.046 0.000 0.775 58 G HN 0.303 nan 8.290 nan 0.000 0.545 59 V N 0.567 120.469 119.914 -0.020 0.000 2.379 59 V HA -0.125 4.394 4.120 0.665 0.000 0.245 59 V C 2.955 179.088 176.094 0.066 0.000 1.044 59 V CA 1.233 63.566 62.300 0.055 0.000 1.036 59 V CB -0.290 31.634 31.823 0.168 0.000 0.664 59 V HN 0.231 nan 8.190 nan 0.000 0.453 60 V N 0.222 120.124 119.914 -0.020 0.000 2.427 60 V HA -0.237 4.282 4.120 0.665 0.000 0.248 60 V C 2.562 178.659 176.094 0.006 0.000 1.051 60 V CA 2.578 64.876 62.300 -0.003 0.000 1.048 60 V CB -0.948 30.807 31.823 -0.114 0.000 0.666 60 V HN 0.618 nan 8.190 nan 0.000 0.456 61 T N -0.297 114.247 114.554 -0.016 0.000 2.770 61 T HA -0.143 4.606 4.350 0.665 0.000 0.263 61 T C 1.601 176.313 174.700 0.019 0.000 1.039 61 T CA 1.569 63.666 62.100 -0.005 0.000 1.142 61 T CB -0.335 68.521 68.868 -0.020 0.000 0.868 61 T HN 0.464 nan 8.240 nan 0.000 0.435 62 D N 0.940 121.353 120.400 0.021 0.000 2.224 62 D HA 0.038 5.077 4.640 0.665 0.000 0.205 62 D C 2.294 178.625 176.300 0.051 0.000 0.965 62 D CA 0.848 54.866 54.000 0.030 0.000 0.852 62 D CB -0.745 40.067 40.800 0.021 0.000 0.947 62 D HN 0.462 nan 8.370 nan 0.000 0.494 63 G N 0.912 109.753 108.800 0.068 0.000 2.433 63 G HA2 -0.256 4.103 3.960 0.665 0.000 0.216 63 G HA3 -0.256 4.103 3.960 0.665 0.000 0.216 63 G C 1.650 176.652 174.900 0.170 0.000 1.186 63 G CA 0.522 45.685 45.100 0.106 0.000 0.779 63 G HN 0.160 nan 8.290 nan 0.000 0.543 64 M N 0.887 120.571 119.600 0.140 0.000 2.108 64 M HA -0.150 4.729 4.480 0.665 0.000 0.257 64 M C 2.429 178.852 176.300 0.205 0.000 1.071 64 M CA 1.460 56.857 55.300 0.161 0.000 1.093 64 M CB -0.204 32.421 32.600 0.042 0.000 1.345 64 M HN 0.294 nan 8.290 nan 0.000 0.403 65 A N -0.944 121.944 122.820 0.115 0.000 2.416 65 A HA 0.182 4.901 4.320 0.665 0.000 0.252 65 A C 0.944 178.563 177.584 0.058 0.000 1.353 65 A CA 0.274 52.357 52.037 0.077 0.000 0.996 65 A CB -0.314 18.713 19.000 0.044 0.000 0.961 65 A HN 0.366 nan 8.150 nan 0.000 0.523 66 S N -0.266 115.480 115.700 0.077 0.000 2.952 66 S HA 0.452 5.321 4.470 0.665 0.000 0.251 66 S C 0.845 175.384 174.600 -0.102 0.000 1.021 66 S CA 0.009 58.212 58.200 0.004 0.000 1.067 66 S CB 0.110 63.319 63.200 0.016 0.000 1.002 66 S HN 1.463 nan 8.310 nan 0.000 0.574 67 G N 1.788 110.507 108.800 -0.136 0.000 3.233 67 G HA2 -0.235 4.124 3.960 0.665 0.000 0.734 67 G HA3 -0.235 4.124 3.960 0.665 0.000 0.734 67 G C 0.502 174.866 174.900 -0.893 0.000 1.583 67 G CA 0.031 44.904 45.100 -0.379 0.000 1.133 67 G HN 0.535 nan 8.290 nan 0.000 0.570 68 L N 0.137 120.705 121.223 -1.092 0.000 2.349 68 L HA 0.033 4.771 4.340 0.665 0.000 0.220 68 L C 2.148 178.786 176.870 -0.387 0.000 1.130 68 L CA 2.893 57.199 54.840 -0.892 0.000 0.791 68 L CB -0.432 41.411 42.059 -0.361 0.000 0.918 68 L HN 0.683 nan 8.230 nan 0.000 0.444 69 D N -1.644 118.584 120.400 -0.285 0.000 2.348 69 D HA -0.073 4.966 4.640 0.665 0.000 0.211 69 D C 1.338 177.563 176.300 -0.125 0.000 0.998 69 D CA 0.708 54.617 54.000 -0.152 0.000 0.873 69 D CB -0.082 40.651 40.800 -0.110 0.000 0.925 69 D HN 0.340 nan 8.370 nan 0.000 0.524 70 K N -0.095 120.205 120.400 -0.167 0.000 2.469 70 K HA 0.100 4.818 4.320 0.665 0.000 0.204 70 K C -0.568 175.978 176.600 -0.089 0.000 1.047 70 K CA -0.167 56.058 56.287 -0.103 0.000 1.072 70 K CB 0.873 33.322 32.500 -0.085 0.000 0.863 70 K HN -0.228 nan 8.250 nan 0.000 0.530 71 D N 0.091 120.415 120.400 -0.127 0.000 2.947 71 D HA -0.189 4.850 4.640 0.665 0.000 0.224 71 D C -1.076 175.266 176.300 0.070 0.000 1.132 71 D CA 0.732 54.716 54.000 -0.026 0.000 0.801 71 D CB -1.416 39.408 40.800 0.041 0.000 1.097 71 D HN 0.311 nan 8.370 nan 0.000 0.431 72 Y N -1.854 118.444 120.300 -0.004 0.000 3.168 72 Y HA -0.241 4.700 4.550 0.651 0.000 0.207 72 Y C 0.217 176.114 175.900 -0.003 0.000 1.280 72 Y CA 0.727 58.825 58.100 -0.004 0.000 1.235 72 Y CB -0.992 37.464 38.460 -0.006 0.000 1.370 72 Y HN 0.422 nan 8.280 nan 0.000 0.537 73 L N 0.679 121.945 121.223 0.072 0.000 2.562 73 L HA 0.242 4.981 4.340 0.665 0.000 0.266 73 L C -0.033 176.822 176.870 -0.024 0.000 0.949 73 L CA -1.010 53.838 54.840 0.013 0.000 0.879 73 L CB 1.704 43.718 42.059 -0.074 0.000 1.278 73 L HN 0.132 nan 8.230 nan 0.000 0.404 74 K N 5.800 126.197 120.400 -0.005 0.000 2.367 74 K HA 0.075 4.794 4.320 0.665 0.000 0.275 74 K C -2.207 174.374 176.600 -0.033 0.000 1.125 74 K CA -0.919 55.362 56.287 -0.010 0.000 1.133 74 K CB 0.378 32.881 32.500 0.005 0.000 0.875 74 K HN 0.214 nan 8.250 nan 0.000 0.467 75 P HA -0.063 nan 4.420 nan 0.000 0.265 75 P C -0.859 176.441 177.300 -0.001 0.000 1.187 75 P CA 0.441 63.527 63.100 -0.023 0.000 0.766 75 P CB 0.341 32.038 31.700 -0.006 0.000 0.820 76 D N -0.908 119.504 120.400 0.020 0.000 2.882 76 D HA -0.205 4.834 4.640 0.665 0.000 0.229 76 D C 0.050 176.369 176.300 0.032 0.000 1.167 76 D CA 1.142 55.166 54.000 0.041 0.000 0.759 76 D CB -1.745 39.077 40.800 0.037 0.000 1.088 76 D HN 0.456 nan 8.370 nan 0.000 0.425 77 D N 0.032 120.441 120.400 0.016 0.000 2.502 77 D HA 0.012 5.050 4.640 0.665 0.000 0.249 77 D C 1.254 177.577 176.300 0.038 0.000 1.188 77 D CA 0.911 54.924 54.000 0.021 0.000 0.890 77 D CB 0.699 41.505 40.800 0.011 0.000 1.140 77 D HN 0.221 nan 8.370 nan 0.000 0.505 78 S N 4.111 119.832 115.700 0.036 0.000 2.419 78 S HA -0.181 4.688 4.470 0.665 0.000 0.233 78 S C 1.471 176.099 174.600 0.047 0.000 1.016 78 S CA 0.620 58.844 58.200 0.041 0.000 0.974 78 S CB -0.031 63.188 63.200 0.033 0.000 0.786 78 S HN 0.572 nan 8.310 nan 0.000 0.492 79 R N 0.685 121.213 120.500 0.047 0.000 2.310 79 R HA 0.306 5.045 4.340 0.665 0.000 0.202 79 R C -0.405 175.939 176.300 0.073 0.000 0.933 79 R CA 0.017 56.150 56.100 0.055 0.000 1.054 79 R CB -0.067 30.261 30.300 0.046 0.000 0.985 79 R HN 0.252 nan 8.270 nan 0.000 0.489 80 V N 2.195 122.150 119.914 0.068 0.000 2.389 80 V HA 0.068 4.587 4.120 0.665 0.000 0.264 80 V C 1.496 177.623 176.094 0.055 0.000 1.049 80 V CA -0.017 62.322 62.300 0.066 0.000 0.932 80 V CB 1.034 32.901 31.823 0.073 0.000 1.011 80 V HN 0.267 nan 8.190 nan 0.000 0.475 81 I N 3.414 123.981 120.570 -0.006 0.000 2.500 81 I HA 0.145 4.714 4.170 0.665 0.000 0.252 81 I C 1.028 177.070 176.117 -0.126 0.000 1.142 81 I CA 1.170 62.424 61.300 -0.076 0.000 1.451 81 I CB 0.118 38.020 38.000 -0.164 0.000 1.093 81 I HN 0.734 nan 8.210 nan 0.000 0.430 82 A N 0.255 123.007 122.820 -0.114 0.000 2.597 82 A HA 0.627 5.346 4.320 0.665 0.000 0.292 82 A C -1.390 176.269 177.584 0.125 0.000 1.057 82 A CA -0.496 51.525 52.037 -0.027 0.000 0.674 82 A CB 1.101 20.023 19.000 -0.129 0.000 1.278 82 A HN 0.502 nan 8.150 nan 0.000 0.416 83 H N -1.662 117.509 119.070 0.168 0.000 3.094 83 H HA 0.735 5.648 4.556 0.596 0.000 0.346 83 H C -0.249 175.221 175.328 0.238 0.000 1.238 83 H CA -0.124 56.034 56.048 0.183 0.000 1.209 83 H CB 0.644 30.445 29.762 0.066 0.000 1.911 83 H HN 1.045 nan 8.280 nan 0.000 0.540 84 T N -0.475 114.318 114.554 0.399 0.000 2.867 84 T HA 0.580 5.329 4.350 0.665 0.000 0.286 84 T C 0.071 174.966 174.700 0.325 0.000 1.022 84 T CA -0.987 61.277 62.100 0.274 0.000 0.933 84 T CB 0.941 69.951 68.868 0.237 0.000 1.280 84 T HN 0.521 nan 8.240 nan 0.000 0.566 85 K N -0.196 120.341 120.400 0.228 0.000 2.090 85 K HA 0.611 5.330 4.320 0.665 0.000 0.249 85 K C -0.493 176.224 176.600 0.194 0.000 0.995 85 K CA -0.838 55.569 56.287 0.201 0.000 0.914 85 K CB 0.641 33.225 32.500 0.141 0.000 1.057 85 K HN 0.611 nan 8.250 nan 0.000 0.462 86 L N 2.969 124.290 121.223 0.164 0.000 2.326 86 L HA 0.511 5.250 4.340 0.665 0.000 0.278 86 L C -0.757 176.202 176.870 0.148 0.000 1.092 86 L CA -0.030 54.914 54.840 0.173 0.000 0.810 86 L CB 0.163 42.322 42.059 0.167 0.000 1.153 86 L HN 0.647 nan 8.230 nan 0.000 0.439 87 I N 1.655 122.332 120.570 0.179 0.000 2.934 87 I HA 0.950 5.519 4.170 0.665 0.000 0.306 87 I C -0.008 176.221 176.117 0.187 0.000 1.110 87 I CA -0.660 60.738 61.300 0.164 0.000 1.019 87 I CB 1.945 40.059 38.000 0.190 0.000 1.227 87 I HN 0.631 nan 8.210 nan 0.000 0.434 88 G N 1.398 110.239 108.800 0.067 0.000 2.820 88 G HA2 0.570 4.929 3.960 0.665 0.000 0.291 88 G HA3 0.570 4.929 3.960 0.665 0.000 0.291 88 G C -0.592 174.043 174.900 -0.442 0.000 1.323 88 G CA -0.573 44.455 45.100 -0.120 0.000 1.055 88 G HN 0.952 nan 8.290 nan 0.000 0.520 89 S N -1.418 113.816 115.700 -0.776 0.000 2.563 89 S HA 0.396 5.265 4.470 0.665 0.000 0.284 89 S C 1.480 175.951 174.600 -0.215 0.000 1.331 89 S CA 0.831 58.659 58.200 -0.621 0.000 1.047 89 S CB 0.858 63.822 63.200 -0.393 0.000 0.859 89 S HN 2.526 nan 8.310 nan 0.000 0.514 90 G N 1.729 110.471 108.800 -0.096 0.000 2.253 90 G HA2 -0.241 4.118 3.960 0.665 0.000 0.251 90 G HA3 -0.241 4.118 3.960 0.665 0.000 0.251 90 G C -0.151 174.750 174.900 0.001 0.000 0.998 90 G CA 0.369 45.452 45.100 -0.028 0.000 0.621 90 G HN 0.861 nan 8.290 nan 0.000 0.524 91 E N 0.158 120.363 120.200 0.008 0.000 2.254 91 E HA 0.648 5.397 4.350 0.665 0.000 0.261 91 E C 0.032 176.675 176.600 0.073 0.000 1.051 91 E CA -0.494 55.927 56.400 0.035 0.000 0.902 91 E CB 1.210 30.930 29.700 0.033 0.000 1.168 91 E HN 0.366 nan 8.360 nan 0.000 0.423 92 K N 0.526 120.962 120.400 0.059 0.000 2.482 92 K HA 0.533 5.252 4.320 0.665 0.000 0.257 92 K C -1.886 174.747 176.600 0.055 0.000 0.969 92 K CA -0.586 55.737 56.287 0.060 0.000 0.842 92 K CB 2.177 34.695 32.500 0.030 0.000 1.359 92 K HN 0.404 nan 8.250 nan 0.000 0.441 93 D N -0.271 120.158 120.400 0.049 0.000 2.599 93 D HA 0.612 5.651 4.640 0.665 0.000 0.252 93 D C -1.541 174.754 176.300 -0.008 0.000 1.232 93 D CA -0.301 53.721 54.000 0.037 0.000 0.819 93 D CB 2.285 43.132 40.800 0.078 0.000 1.401 93 D HN 0.534 nan 8.370 nan 0.000 0.429 94 S N -0.113 115.572 115.700 -0.024 0.000 2.588 94 S HA 0.793 5.662 4.470 0.665 0.000 0.275 94 S C -1.778 172.785 174.600 -0.062 0.000 1.130 94 S CA -0.661 57.493 58.200 -0.077 0.000 0.855 94 S CB 1.933 65.075 63.200 -0.097 0.000 1.116 94 S HN 0.419 nan 8.310 nan 0.000 0.472 95 V N 1.829 121.686 119.914 -0.094 0.000 2.969 95 V HA 0.742 5.261 4.120 0.665 0.000 0.304 95 V C -1.407 174.650 176.094 -0.062 0.000 1.192 95 V CA -0.098 62.176 62.300 -0.042 0.000 0.962 95 V CB 2.395 34.241 31.823 0.038 0.000 1.045 95 V HN 0.927 nan 8.190 nan 0.000 0.428 96 T N 6.908 121.440 114.554 -0.037 0.000 2.861 96 T HA 0.795 5.544 4.350 0.665 0.000 0.287 96 T C -0.967 173.758 174.700 0.042 0.000 1.003 96 T CA -0.180 61.859 62.100 -0.101 0.000 0.977 96 T CB 1.197 69.978 68.868 -0.145 0.000 0.996 96 T HN 0.750 nan 8.240 nan 0.000 0.448 97 F N -0.398 119.560 119.950 0.014 0.000 2.629 97 F HA 0.730 5.640 4.527 0.639 0.000 0.316 97 F C -0.623 175.200 175.800 0.039 0.000 1.081 97 F CA -1.452 56.568 58.000 0.032 0.000 0.954 97 F CB 0.920 39.957 39.000 0.061 0.000 1.337 97 F HN 0.284 nan 8.300 nan 0.000 0.474 98 D N 1.569 122.128 120.400 0.266 0.000 2.338 98 D HA 0.147 5.186 4.640 0.665 0.000 0.255 98 D C 1.040 177.474 176.300 0.224 0.000 1.237 98 D CA 0.081 54.176 54.000 0.160 0.000 0.883 98 D CB 1.649 42.521 40.800 0.121 0.000 1.087 98 D HN 0.467 nan 8.370 nan 0.000 0.485 99 V N 3.579 123.562 119.914 0.115 0.000 2.469 99 V HA -0.276 4.243 4.120 0.665 0.000 0.251 99 V C 2.480 178.623 176.094 0.083 0.000 1.064 99 V CA 2.124 64.490 62.300 0.109 0.000 1.066 99 V CB -0.747 31.096 31.823 0.033 0.000 0.667 99 V HN 0.743 nan 8.190 nan 0.000 0.461 100 S N -0.139 115.602 115.700 0.068 0.000 2.420 100 S HA -0.326 4.542 4.470 0.665 0.000 0.237 100 S C 1.899 176.534 174.600 0.059 0.000 1.023 100 S CA 1.817 60.049 58.200 0.054 0.000 0.991 100 S CB -0.466 62.763 63.200 0.048 0.000 0.792 100 S HN 0.579 nan 8.310 nan 0.000 0.488 101 K N 0.788 121.231 120.400 0.072 0.000 2.097 101 K HA 0.159 4.878 4.320 0.665 0.000 0.206 101 K C 0.473 177.086 176.600 0.020 0.000 1.049 101 K CA 0.562 56.882 56.287 0.054 0.000 0.933 101 K CB -0.434 32.094 32.500 0.047 0.000 0.717 101 K HN 0.408 nan 8.250 nan 0.000 0.442 102 L N 2.801 123.986 121.223 -0.062 0.000 2.742 102 L HA -0.056 4.683 4.340 0.665 0.000 0.275 102 L C 0.646 177.562 176.870 0.076 0.000 1.141 102 L CA 0.394 55.131 54.840 -0.171 0.000 0.987 102 L CB -0.083 41.852 42.059 -0.206 0.000 1.319 102 L HN 0.177 nan 8.230 nan 0.000 0.478 103 K N 2.568 123.121 120.400 0.255 0.000 2.177 103 K HA 0.338 5.057 4.320 0.665 0.000 0.238 103 K C -0.333 176.378 176.600 0.185 0.000 1.015 103 K CA -0.788 55.609 56.287 0.184 0.000 0.922 103 K CB 1.325 33.915 32.500 0.150 0.000 1.127 103 K HN 0.350 nan 8.250 nan 0.000 0.469 104 E N -0.964 119.298 120.200 0.105 0.000 2.266 104 E HA 0.348 5.097 4.350 0.665 0.000 0.277 104 E C 0.572 177.203 176.600 0.052 0.000 1.018 104 E CA 0.656 57.102 56.400 0.077 0.000 0.840 104 E CB 1.018 30.749 29.700 0.051 0.000 1.082 104 E HN 0.773 nan 8.360 nan 0.000 0.395 105 G N 1.869 110.693 108.800 0.040 0.000 2.225 105 G HA2 -0.322 4.037 3.960 0.665 0.000 0.254 105 G HA3 -0.322 4.037 3.960 0.665 0.000 0.254 105 G C 0.379 175.268 174.900 -0.017 0.000 0.988 105 G CA 0.381 45.488 45.100 0.011 0.000 0.625 105 G HN 0.446 nan 8.290 nan 0.000 0.527 106 E N 0.542 120.734 120.200 -0.014 0.000 2.349 106 E HA 0.634 5.382 4.350 0.665 0.000 0.265 106 E C 0.325 176.830 176.600 -0.158 0.000 1.064 106 E CA -0.109 56.197 56.400 -0.157 0.000 0.886 106 E CB 0.510 30.051 29.700 -0.265 0.000 1.036 106 E HN 0.393 nan 8.360 nan 0.000 0.413 107 Q N 2.054 121.676 119.800 -0.296 0.000 2.325 107 Q HA 0.344 5.083 4.340 0.665 0.000 0.262 107 Q C -1.409 174.405 176.000 -0.310 0.000 0.968 107 Q CA -0.566 55.129 55.803 -0.179 0.000 0.877 107 Q CB 0.960 29.624 28.738 -0.124 0.000 1.253 107 Q HN 0.521 nan 8.270 nan 0.000 0.448 108 Y N 1.677 121.985 120.300 0.014 0.000 2.468 108 Y HA 0.534 5.482 4.550 0.662 0.000 0.342 108 Y C -0.019 175.901 175.900 0.034 0.000 1.021 108 Y CA -0.835 57.278 58.100 0.021 0.000 1.079 108 Y CB 1.608 40.079 38.460 0.018 0.000 1.226 108 Y HN 0.387 nan 8.280 nan 0.000 0.460 109 M N 3.700 123.422 119.600 0.204 0.000 2.591 109 M HA 0.451 5.329 4.480 0.665 0.000 0.306 109 M C -1.162 175.213 176.300 0.125 0.000 1.190 109 M CA -0.785 54.592 55.300 0.128 0.000 0.889 109 M CB 2.051 34.708 32.600 0.094 0.000 1.728 109 M HN 0.630 nan 8.290 nan 0.000 0.458 110 F N 1.015 120.932 119.950 -0.054 0.000 2.538 110 F HA 0.967 5.883 4.527 0.647 0.000 0.325 110 F C -1.174 174.523 175.800 -0.172 0.000 1.066 110 F CA -1.205 56.470 58.000 -0.542 0.000 0.946 110 F CB 1.278 39.762 39.000 -0.859 0.000 1.199 110 F HN 0.503 nan 8.300 nan 0.000 0.473 111 F N 0.157 120.018 119.950 -0.149 0.000 2.725 111 F HA 0.514 5.497 4.527 0.759 0.000 0.309 111 F C -1.423 174.504 175.800 0.213 0.000 1.132 111 F CA -1.933 56.116 58.000 0.080 0.000 0.957 111 F CB 0.275 39.254 39.000 -0.035 0.000 1.286 111 F HN 0.875 nan 8.300 nan 0.000 0.440 112 C N 2.116 121.701 119.300 0.475 0.000 2.347 112 C HA 0.618 5.477 4.460 0.665 0.000 0.353 112 C C 1.443 176.605 174.990 0.285 0.000 1.273 112 C CA 0.641 59.863 59.018 0.341 0.000 1.861 112 C CB 0.254 28.125 27.740 0.219 0.000 2.420 112 C HN 1.068 nan 8.230 nan 0.000 0.542 113 T N 1.731 116.417 114.554 0.220 0.000 3.122 113 T HA 0.079 4.828 4.350 0.665 0.000 0.250 113 T C 0.605 175.290 174.700 -0.026 0.000 1.067 113 T CA -0.151 62.050 62.100 0.169 0.000 0.966 113 T CB -0.555 68.434 68.868 0.201 0.000 1.002 113 T HN 0.796 nan 8.240 nan 0.000 0.542 114 N N 3.136 121.741 118.700 -0.159 0.000 2.458 114 N HA 0.104 5.243 4.740 0.665 0.000 0.258 114 N C -2.781 172.445 175.510 -0.474 0.000 1.219 114 N CA -1.201 51.497 53.050 -0.586 0.000 0.902 114 N CB 0.855 38.820 38.487 -0.871 0.000 1.076 114 N HN 0.075 nan 8.380 nan 0.000 0.455 115 P HA 0.045 nan 4.420 nan 0.000 0.264 115 P C 0.597 177.914 177.300 0.030 0.000 1.183 115 P CA 0.700 63.657 63.100 -0.239 0.000 0.763 115 P CB 0.296 31.832 31.700 -0.274 0.000 0.807 116 G N 1.769 110.606 108.800 0.061 0.000 2.245 116 G HA2 -0.333 4.026 3.960 0.665 0.000 0.264 116 G HA3 -0.333 4.026 3.960 0.665 0.000 0.264 116 G C 1.112 176.067 174.900 0.092 0.000 0.985 116 G CA 0.264 45.413 45.100 0.081 0.000 0.625 116 G HN 0.678 nan 8.290 nan 0.000 0.536 117 H N 0.403 119.442 119.070 -0.052 0.000 2.399 117 H HA 0.025 4.979 4.556 0.664 0.000 0.300 117 H C 2.978 178.289 175.328 -0.029 0.000 1.048 117 H CA 1.466 57.493 56.048 -0.033 0.000 1.370 117 H CB -0.021 29.739 29.762 -0.004 0.000 1.428 117 H HN 0.616 nan 8.280 nan 0.000 0.534 118 S N 1.413 117.187 115.700 0.124 0.000 2.402 118 S HA -0.185 4.684 4.470 0.665 0.000 0.233 118 S C 2.354 176.958 174.600 0.007 0.000 1.030 118 S CA 0.952 59.203 58.200 0.084 0.000 1.003 118 S CB -0.327 62.894 63.200 0.036 0.000 0.813 118 S HN 0.419 nan 8.310 nan 0.000 0.477 119 A N 1.748 124.555 122.820 -0.022 0.000 1.873 119 A HA 0.004 4.723 4.320 0.665 0.000 0.218 119 A C 2.304 179.863 177.584 -0.041 0.000 1.193 119 A CA 1.852 53.862 52.037 -0.044 0.000 0.629 119 A CB -1.037 17.936 19.000 -0.046 0.000 0.826 119 A HN 0.582 nan 8.150 nan 0.000 0.447 120 L N -0.502 120.693 121.223 -0.048 0.000 2.049 120 L HA 0.135 4.874 4.340 0.665 0.000 0.203 120 L C 1.270 178.120 176.870 -0.033 0.000 1.074 120 L CA 1.218 56.025 54.840 -0.054 0.000 0.749 120 L CB -0.371 41.631 42.059 -0.094 0.000 0.907 120 L HN 0.400 nan 8.230 nan 0.000 0.439 121 M N 2.616 122.187 119.600 -0.047 0.000 2.775 121 M HA 0.231 5.109 4.480 0.665 0.000 0.313 121 M C -0.551 175.886 176.300 0.229 0.000 1.429 121 M CA 0.243 55.532 55.300 -0.018 0.000 1.494 121 M CB -0.655 31.757 32.600 -0.313 0.000 1.274 121 M HN 0.159 nan 8.290 nan 0.000 0.491 122 K N 1.185 121.692 120.400 0.178 0.000 2.578 122 K HA 0.834 5.553 4.320 0.665 0.000 0.269 122 K C -1.431 174.952 176.600 -0.362 0.000 0.941 122 K CA -0.754 55.496 56.287 -0.062 0.000 0.847 122 K CB 2.198 34.667 32.500 -0.052 0.000 1.397 122 K HN 0.550 nan 8.250 nan 0.000 0.422 123 G N 0.486 108.674 108.800 -1.020 0.000 2.649 123 G HA2 0.522 4.881 3.960 0.665 0.000 0.290 123 G HA3 0.522 4.881 3.960 0.665 0.000 0.290 123 G C -1.076 173.433 174.900 -0.652 0.000 1.426 123 G CA -0.472 44.133 45.100 -0.824 0.000 0.794 123 G HN 0.804 nan 8.290 nan 0.000 0.483 124 T N -1.915 112.572 114.554 -0.112 0.000 2.918 124 T HA 0.693 5.442 4.350 0.665 0.000 0.283 124 T C -0.295 174.597 174.700 0.320 0.000 1.001 124 T CA -0.576 61.567 62.100 0.072 0.000 1.041 124 T CB 1.654 70.564 68.868 0.071 0.000 1.028 124 T HN 0.841 nan 8.240 nan 0.000 0.511 125 L N 1.769 123.174 121.223 0.303 0.000 2.349 125 L HA 0.647 5.385 4.340 0.665 0.000 0.278 125 L C -0.887 176.085 176.870 0.169 0.000 0.996 125 L CA -0.328 54.675 54.840 0.273 0.000 0.825 125 L CB 1.914 44.149 42.059 0.292 0.000 1.243 125 L HN 0.953 nan 8.230 nan 0.000 0.412 126 T N 5.268 119.877 114.554 0.091 0.000 2.848 126 T HA 0.354 5.103 4.350 0.665 0.000 0.285 126 T C -0.358 174.344 174.700 0.003 0.000 0.995 126 T CA -0.442 61.701 62.100 0.072 0.000 0.970 126 T CB 1.811 70.719 68.868 0.068 0.000 0.976 126 T HN 0.476 nan 8.240 nan 0.000 0.441 127 L N 4.543 125.772 121.223 0.011 0.000 2.385 127 L HA 0.289 5.028 4.340 0.665 0.000 0.285 127 L C 0.474 177.341 176.870 -0.006 0.000 1.125 127 L CA -0.473 54.351 54.840 -0.027 0.000 0.890 127 L CB -0.096 41.954 42.059 -0.015 0.000 1.251 127 L HN 0.688 nan 8.230 nan 0.000 0.445 128 K N 0.000 120.388 120.400 -0.020 0.000 2.780 128 K HA 0.000 4.719 4.320 0.665 0.000 0.191 128 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 128 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543