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 2j3w_1_C DATA FIRST_RESID -1 DATA SEQUENCE LEMSGSFYFV IVGHHDNPVF EMEFLPPGKX XXXXXXRHLN QFIAHAALDL DATA SEQUENCE VDENMWLSNN MYLKTVDKFN EWFVSAFVTA GHMRFIMLHD VRQEDGIKNF DATA SEQUENCE FTDVYDLYIK FAMNPFYEPN SPIRSSAFDR KVQFLGKKHL LS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.868 176.870 -0.003 0.000 1.165 -1 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 -1 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 0 E N 0.594 120.794 120.200 -0.001 0.000 2.280 0 E HA 0.712 5.062 4.350 -0.000 0.000 0.261 0 E C -1.258 175.344 176.600 0.003 0.000 1.088 0 E CA -0.569 55.831 56.400 -0.000 0.000 0.915 0 E CB 1.545 31.245 29.700 0.001 0.000 1.141 0 E HN 0.326 nan 8.360 nan 0.000 0.433 1 M N 0.642 120.245 119.600 0.004 0.000 2.433 1 M HA 0.258 4.738 4.480 -0.000 0.000 0.290 1 M C -0.984 175.329 176.300 0.021 0.000 1.173 1 M CA -0.908 54.398 55.300 0.009 0.000 0.905 1 M CB 2.257 34.855 32.600 -0.002 0.000 1.692 1 M HN 0.390 nan 8.290 nan 0.000 0.462 2 S N 0.642 116.366 115.700 0.039 0.000 2.489 2 S HA 0.777 5.247 4.470 -0.000 0.000 0.291 2 S C 0.242 174.895 174.600 0.090 0.000 1.151 2 S CA -0.723 57.520 58.200 0.073 0.000 1.082 2 S CB 1.407 64.659 63.200 0.087 0.000 1.019 2 S HN 0.887 nan 8.310 nan 0.000 0.492 3 G N 0.906 109.779 108.800 0.121 0.000 2.667 3 G HA2 0.407 4.367 3.960 -0.000 0.000 0.250 3 G HA3 0.407 4.367 3.960 -0.000 0.000 0.250 3 G C -0.407 174.536 174.900 0.071 0.000 1.212 3 G CA -0.574 44.530 45.100 0.007 0.000 0.874 3 G HN 0.815 nan 8.290 nan 0.000 0.561 4 S N -0.532 115.094 115.700 -0.123 0.000 2.478 4 S HA 0.696 5.166 4.470 -0.000 0.000 0.312 4 S C -1.206 173.421 174.600 0.045 0.000 1.094 4 S CA -0.679 57.614 58.200 0.154 0.000 1.081 4 S CB 0.170 63.568 63.200 0.330 0.000 1.007 4 S HN 0.315 nan 8.310 nan 0.000 0.475 5 F N 3.750 123.906 119.950 0.343 0.000 2.520 5 F HA 0.460 4.987 4.527 -0.000 0.000 0.322 5 F C -0.539 175.506 175.800 0.408 0.000 1.103 5 F CA -0.998 57.215 58.000 0.355 0.000 0.926 5 F CB 1.278 40.374 39.000 0.159 0.000 1.154 5 F HN 0.587 nan 8.300 nan 0.000 0.453 6 Y N 4.242 124.803 120.300 0.435 0.000 2.326 6 Y HA 0.576 5.126 4.550 -0.000 0.000 0.331 6 Y C -1.816 174.342 175.900 0.430 0.000 0.962 6 Y CA -1.405 56.883 58.100 0.313 0.000 1.167 6 Y CB 0.949 39.480 38.460 0.119 0.000 1.148 6 Y HN 0.533 nan 8.280 nan 0.000 0.463 7 F N 7.177 126.917 119.950 -0.348 0.000 2.469 7 F HA 0.747 5.274 4.527 -0.000 0.000 0.332 7 F C -1.883 173.700 175.800 -0.362 0.000 1.103 7 F CA -1.079 56.840 58.000 -0.136 0.000 0.979 7 F CB 1.390 40.547 39.000 0.262 0.000 1.137 7 F HN 0.333 nan 8.300 nan 0.000 0.463 8 V N 7.651 127.089 119.914 -0.794 0.000 2.851 8 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 8 V C -1.227 174.473 176.094 -0.656 0.000 1.129 8 V CA -0.717 61.158 62.300 -0.707 0.000 0.932 8 V CB 2.196 33.851 31.823 -0.280 0.000 1.024 8 V HN 0.692 nan 8.190 nan 0.000 0.426 9 I N 6.498 126.774 120.570 -0.490 0.000 2.312 9 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 9 I C -0.469 175.627 176.117 -0.034 0.000 1.008 9 I CA -0.731 60.425 61.300 -0.241 0.000 1.226 9 I CB 1.762 39.635 38.000 -0.212 0.000 1.371 9 I HN 0.303 nan 8.210 nan 0.000 0.468 10 V N 5.771 125.709 119.914 0.039 0.000 2.427 10 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 10 V C 0.874 177.015 176.094 0.079 0.000 1.034 10 V CA -0.547 61.788 62.300 0.057 0.000 0.893 10 V CB 1.342 33.194 31.823 0.049 0.000 0.982 10 V HN 0.876 nan 8.190 nan 0.000 0.452 11 G N 1.428 110.274 108.800 0.077 0.000 2.616 11 G HA2 0.202 4.162 3.960 -0.000 0.000 0.268 11 G HA3 0.202 4.162 3.960 -0.000 0.000 0.268 11 G C 0.614 175.565 174.900 0.085 0.000 1.213 11 G CA -0.259 44.874 45.100 0.056 0.000 0.926 11 G HN 0.900 nan 8.290 nan 0.000 0.523 12 H N -0.914 118.068 119.070 -0.147 0.000 2.492 12 H HA -0.096 4.460 4.556 -0.000 0.000 0.296 12 H C 0.767 175.937 175.328 -0.263 0.000 1.095 12 H CA 0.904 56.809 56.048 -0.239 0.000 1.281 12 H CB 0.286 29.838 29.762 -0.350 0.000 1.374 12 H HN 0.378 nan 8.280 nan 0.000 0.545 13 H N 0.513 119.693 119.070 0.183 0.000 2.550 13 H HA 0.053 4.609 4.556 -0.000 0.000 0.304 13 H C -0.015 175.369 175.328 0.092 0.000 1.086 13 H CA -0.110 56.010 56.048 0.119 0.000 1.089 13 H CB 0.019 29.841 29.762 0.100 0.000 1.528 13 H HN 0.343 nan 8.280 nan 0.000 0.539 14 D N 0.857 121.335 120.400 0.131 0.000 3.059 14 D HA -0.181 4.459 4.640 -0.000 0.000 0.220 14 D C -0.013 176.347 176.300 0.100 0.000 1.169 14 D CA 0.670 54.709 54.000 0.066 0.000 0.902 14 D CB -1.619 39.200 40.800 0.031 0.000 1.116 14 D HN 0.631 nan 8.370 nan 0.000 0.417 15 N N 0.341 119.118 118.700 0.129 0.000 2.419 15 N HA 0.296 5.036 4.740 -0.000 0.000 0.264 15 N C -2.736 172.834 175.510 0.100 0.000 1.031 15 N CA -1.342 51.785 53.050 0.128 0.000 0.951 15 N CB 1.148 39.727 38.487 0.154 0.000 1.101 15 N HN -0.003 nan 8.380 nan 0.000 0.488 16 P HA 0.016 nan 4.420 nan 0.000 0.270 16 P C 0.523 177.863 177.300 0.067 0.000 1.242 16 P CA -0.278 62.860 63.100 0.063 0.000 0.768 16 P CB 1.248 32.983 31.700 0.058 0.000 0.820 17 V N 3.797 123.758 119.914 0.078 0.000 3.354 17 V HA 0.140 4.260 4.120 -0.000 0.000 0.258 17 V C 0.533 176.723 176.094 0.161 0.000 1.159 17 V CA 1.030 63.404 62.300 0.123 0.000 1.125 17 V CB -0.742 31.178 31.823 0.162 0.000 0.774 17 V HN 0.523 nan 8.190 nan 0.000 0.464 18 F N -0.196 119.697 119.950 -0.096 0.000 2.672 18 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 18 F C -1.178 174.508 175.800 -0.190 0.000 1.113 18 F CA -0.750 57.174 58.000 -0.125 0.000 0.996 18 F CB 1.524 40.443 39.000 -0.137 0.000 1.286 18 F HN -0.057 nan 8.300 nan 0.000 0.441 19 E N 5.461 125.065 120.200 -0.992 0.000 2.331 19 E HA 0.656 5.006 4.350 -0.000 0.000 0.275 19 E C -1.643 174.438 176.600 -0.865 0.000 0.895 19 E CA -1.069 54.883 56.400 -0.747 0.000 0.753 19 E CB 3.151 32.643 29.700 -0.346 0.000 1.216 19 E HN 0.701 nan 8.360 nan 0.000 0.434 20 M N 1.575 120.880 119.600 -0.492 0.000 2.373 20 M HA 0.306 4.786 4.480 -0.000 0.000 0.290 20 M C -2.091 174.036 176.300 -0.288 0.000 1.143 20 M CA -0.197 54.905 55.300 -0.330 0.000 0.949 20 M CB 2.219 34.758 32.600 -0.102 0.000 1.756 20 M HN 0.418 nan 8.290 nan 0.000 0.494 21 E N 2.971 122.954 120.200 -0.361 0.000 2.207 21 E HA 0.581 4.931 4.350 -0.000 0.000 0.270 21 E C -1.697 174.574 176.600 -0.548 0.000 0.927 21 E CA -0.544 55.728 56.400 -0.214 0.000 0.799 21 E CB 1.953 31.652 29.700 -0.001 0.000 1.172 21 E HN 0.533 nan 8.360 nan 0.000 0.404 22 F N 2.958 123.002 119.950 0.157 0.000 2.676 22 F HA 0.293 4.820 4.527 -0.000 0.000 0.371 22 F C -1.103 174.829 175.800 0.220 0.000 1.141 22 F CA -0.942 57.136 58.000 0.129 0.000 1.133 22 F CB 0.531 39.541 39.000 0.018 0.000 1.376 22 F HN 0.180 nan 8.300 nan 0.000 0.491 23 L N 1.088 122.467 121.223 0.261 0.000 2.393 23 L HA 0.842 5.182 4.340 -0.000 0.000 0.260 23 L C -2.759 174.205 176.870 0.156 0.000 1.002 23 L CA -2.569 52.409 54.840 0.230 0.000 0.818 23 L CB 0.245 42.420 42.059 0.193 0.000 1.369 23 L HN -0.003 nan 8.230 nan 0.000 0.412 24 P HA 0.217 nan 4.420 nan 0.000 0.268 24 P C -2.594 174.752 177.300 0.076 0.000 1.208 24 P CA -0.659 62.499 63.100 0.097 0.000 0.777 24 P CB -0.299 31.453 31.700 0.086 0.000 0.875 25 P HA -0.033 nan 4.420 nan 0.000 0.268 25 P C 0.950 178.274 177.300 0.040 0.000 1.208 25 P CA 0.895 64.020 63.100 0.043 0.000 0.777 25 P CB 0.058 31.778 31.700 0.034 0.000 0.875 26 G N 0.488 109.308 108.800 0.032 0.000 2.245 26 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 26 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 26 G C 0.285 175.207 174.900 0.037 0.000 0.985 26 G CA 0.880 45.997 45.100 0.029 0.000 0.625 26 G HN 0.770 nan 8.290 nan 0.000 0.536 36 H N 0.963 119.893 119.070 -0.233 0.000 2.387 36 H HA 0.047 4.603 4.556 -0.000 0.000 0.299 36 H C 2.059 177.169 175.328 -0.362 0.000 1.090 36 H CA 1.784 57.645 56.048 -0.311 0.000 1.332 36 H CB -0.037 29.539 29.762 -0.310 0.000 1.386 36 H HN 0.274 nan 8.280 nan 0.000 0.516 37 L N 1.552 122.694 121.223 -0.135 0.000 2.046 37 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 37 L C 1.617 178.410 176.870 -0.129 0.000 1.077 37 L CA 1.463 56.260 54.840 -0.073 0.000 0.747 37 L CB -0.591 41.454 42.059 -0.023 0.000 0.896 37 L HN 0.088 nan 8.230 nan 0.000 0.432 38 N N -0.375 118.123 118.700 -0.336 0.000 2.036 38 N HA -0.260 4.480 4.740 -0.000 0.000 0.195 38 N C 1.729 177.037 175.510 -0.337 0.000 1.037 38 N CA 1.918 54.647 53.050 -0.534 0.000 0.855 38 N CB -0.389 37.422 38.487 -1.127 0.000 1.033 38 N HN 0.509 nan 8.380 nan 0.000 0.423 39 Q N -0.567 119.067 119.800 -0.276 0.000 2.197 39 Q HA -0.129 4.211 4.340 -0.000 0.000 0.207 39 Q C 1.723 177.821 176.000 0.163 0.000 0.984 39 Q CA 1.085 56.871 55.803 -0.028 0.000 0.869 39 Q CB -0.261 28.446 28.738 -0.051 0.000 0.906 39 Q HN 0.483 nan 8.270 nan 0.000 0.426 40 F N 0.440 120.352 119.950 -0.063 0.000 2.074 40 F HA -0.168 4.359 4.527 -0.000 0.000 0.293 40 F C 2.204 177.973 175.800 -0.052 0.000 1.116 40 F CA 0.450 58.407 58.000 -0.071 0.000 1.212 40 F CB 0.038 38.969 39.000 -0.114 0.000 0.998 40 F HN 0.023 nan 8.300 nan 0.000 0.471 41 I N 0.108 120.751 120.570 0.123 0.000 2.264 41 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 41 I C 2.627 178.825 176.117 0.136 0.000 1.111 41 I CA 1.042 62.373 61.300 0.052 0.000 1.382 41 I CB -0.768 37.275 38.000 0.072 0.000 1.060 41 I HN 0.100 nan 8.210 nan 0.000 0.418 42 A N 0.565 123.495 122.820 0.184 0.000 1.835 42 A HA -0.292 4.028 4.320 -0.000 0.000 0.215 42 A C 2.388 180.111 177.584 0.231 0.000 1.199 42 A CA 1.919 54.105 52.037 0.248 0.000 0.615 42 A CB -1.149 18.049 19.000 0.331 0.000 0.838 42 A HN 0.486 nan 8.150 nan 0.000 0.444 43 H N 0.485 119.639 119.070 0.140 0.000 2.353 43 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 43 H C 2.214 177.582 175.328 0.067 0.000 1.103 43 H CA 2.072 58.187 56.048 0.112 0.000 1.293 43 H CB -0.487 29.353 29.762 0.129 0.000 1.372 43 H HN 0.377 nan 8.280 nan 0.000 0.501 44 A N 0.846 123.842 122.820 0.293 0.000 1.972 44 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 44 A C 2.698 180.345 177.584 0.104 0.000 1.169 44 A CA 1.585 53.714 52.037 0.152 0.000 0.635 44 A CB -0.910 18.078 19.000 -0.019 0.000 0.810 44 A HN 0.566 nan 8.150 nan 0.000 0.446 45 A N -0.340 122.549 122.820 0.114 0.000 2.067 45 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 45 A C 2.028 179.663 177.584 0.085 0.000 1.158 45 A CA 1.013 53.116 52.037 0.109 0.000 0.661 45 A CB -0.503 18.590 19.000 0.155 0.000 0.801 45 A HN 0.483 nan 8.150 nan 0.000 0.452 46 L N -0.412 120.846 121.223 0.058 0.000 2.013 46 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 46 L C 2.102 178.986 176.870 0.023 0.000 1.073 46 L CA 2.007 56.853 54.840 0.011 0.000 0.753 46 L CB -0.880 41.123 42.059 -0.092 0.000 0.890 46 L HN 0.352 nan 8.230 nan 0.000 0.432 47 D N -0.091 120.330 120.400 0.036 0.000 2.158 47 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 47 D C 2.085 178.415 176.300 0.049 0.000 0.995 47 D CA 1.147 55.174 54.000 0.045 0.000 0.846 47 D CB -0.158 40.671 40.800 0.047 0.000 0.941 47 D HN 0.134 nan 8.370 nan 0.000 0.456 48 L N -0.109 121.144 121.223 0.051 0.000 2.027 48 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 48 L C 2.428 179.325 176.870 0.045 0.000 1.074 48 L CA 0.829 55.700 54.840 0.052 0.000 0.745 48 L CB -0.759 41.337 42.059 0.061 0.000 0.898 48 L HN -0.006 nan 8.230 nan 0.000 0.433 49 V N -0.126 119.811 119.914 0.039 0.000 2.287 49 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 49 V C 2.176 178.263 176.094 -0.011 0.000 1.053 49 V CA 2.053 64.355 62.300 0.005 0.000 1.027 49 V CB -0.717 31.105 31.823 -0.001 0.000 0.646 49 V HN 0.391 nan 8.190 nan 0.000 0.447 50 D N -0.225 120.195 120.400 0.033 0.000 2.123 50 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 50 D C 2.263 178.682 176.300 0.197 0.000 0.992 50 D CA 1.544 55.609 54.000 0.109 0.000 0.833 50 D CB -0.152 40.719 40.800 0.119 0.000 0.954 50 D HN 0.609 nan 8.370 nan 0.000 0.455 51 E N 0.072 120.348 120.200 0.128 0.000 2.028 51 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 51 E C 1.785 178.452 176.600 0.110 0.000 0.984 51 E CA 0.665 57.145 56.400 0.133 0.000 0.800 51 E CB -0.252 29.496 29.700 0.080 0.000 0.758 51 E HN 0.382 nan 8.360 nan 0.000 0.448 52 N N 1.204 119.933 118.700 0.048 0.000 2.289 52 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 52 N C 2.175 177.654 175.510 -0.051 0.000 1.016 52 N CA 1.148 54.202 53.050 0.007 0.000 0.872 52 N CB -0.205 38.279 38.487 -0.005 0.000 0.973 52 N HN 0.251 nan 8.380 nan 0.000 0.433 53 M N -1.226 118.305 119.600 -0.115 0.000 2.175 53 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 53 M C 1.054 177.130 176.300 -0.373 0.000 1.063 53 M CA 1.393 56.504 55.300 -0.316 0.000 1.119 53 M CB -0.536 31.765 32.600 -0.500 0.000 1.377 53 M HN 0.070 nan 8.290 nan 0.000 0.415 54 W N 1.158 122.423 121.300 -0.057 0.000 2.800 54 W HA 0.242 4.902 4.660 -0.000 0.000 0.249 54 W C 1.228 177.732 176.519 -0.025 0.000 1.294 54 W CA 0.182 57.509 57.345 -0.030 0.000 1.402 54 W CB -0.013 29.440 29.460 -0.013 0.000 1.126 54 W HN 0.179 nan 8.180 nan 0.000 0.652 55 L N -0.106 121.186 121.223 0.115 0.000 2.700 55 L HA 0.244 4.584 4.340 -0.000 0.000 0.234 55 L C 0.677 177.556 176.870 0.015 0.000 1.156 55 L CA 0.163 55.045 54.840 0.071 0.000 0.946 55 L CB -0.194 41.901 42.059 0.060 0.000 1.216 55 L HN -0.261 nan 8.230 nan 0.000 0.493 56 S N -1.055 114.629 115.700 -0.027 0.000 2.537 56 S HA 0.302 4.772 4.470 -0.000 0.000 0.271 56 S C -0.267 174.271 174.600 -0.103 0.000 1.148 56 S CA -0.637 57.528 58.200 -0.058 0.000 0.868 56 S CB 1.284 64.441 63.200 -0.072 0.000 1.115 56 S HN 0.194 nan 8.310 nan 0.000 0.461 57 N N 1.868 120.519 118.700 -0.082 0.000 2.270 57 N HA 0.240 4.980 4.740 -0.000 0.000 0.198 57 N C -0.461 174.975 175.510 -0.124 0.000 1.117 57 N CA -0.132 52.859 53.050 -0.100 0.000 0.845 57 N CB 0.192 38.649 38.487 -0.051 0.000 0.980 57 N HN 0.426 nan 8.380 nan 0.000 0.486 58 N N 0.506 119.127 118.700 -0.130 0.000 2.518 58 N HA 0.158 4.898 4.740 -0.000 0.000 0.283 58 N C 0.826 176.177 175.510 -0.264 0.000 1.119 58 N CA 0.002 52.971 53.050 -0.136 0.000 0.983 58 N CB 1.261 39.708 38.487 -0.068 0.000 1.139 58 N HN 0.052 nan 8.380 nan 0.000 0.465 59 M N 0.392 119.776 119.600 -0.359 0.000 2.156 59 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 59 M C 0.187 175.994 176.300 -0.823 0.000 1.067 59 M CA 1.093 55.906 55.300 -0.812 0.000 1.131 59 M CB -0.046 31.859 32.600 -1.158 0.000 1.368 59 M HN 0.451 nan 8.290 nan 0.000 0.416 60 Y N 1.735 121.765 120.300 -0.450 0.000 2.486 60 Y HA 0.163 4.713 4.550 -0.000 0.000 0.348 60 Y C 0.382 176.280 175.900 -0.002 0.000 1.000 60 Y CA -0.415 57.688 58.100 0.006 0.000 1.253 60 Y CB 0.187 38.810 38.460 0.271 0.000 1.140 60 Y HN 0.088 nan 8.280 nan 0.000 0.526 61 L N 5.837 127.027 121.223 -0.054 0.000 2.611 61 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 61 L C 1.039 177.749 176.870 -0.266 0.000 1.137 61 L CA 0.007 54.754 54.840 -0.156 0.000 0.901 61 L CB -0.519 41.499 42.059 -0.068 0.000 1.098 61 L HN 0.700 nan 8.230 nan 0.000 0.456 62 K N -0.188 119.772 120.400 -0.733 0.000 2.147 62 K HA -0.234 4.086 4.320 -0.000 0.000 0.260 62 K C 0.491 177.064 176.600 -0.045 0.000 1.616 62 K CA 1.664 57.598 56.287 -0.588 0.000 0.716 62 K CB -1.280 30.972 32.500 -0.413 0.000 0.803 62 K HN 0.368 nan 8.250 nan 0.000 0.884 63 T N -0.550 114.045 114.554 0.068 0.000 2.834 63 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 63 T C 1.035 175.825 174.700 0.151 0.000 0.966 63 T CA -0.170 62.059 62.100 0.216 0.000 1.141 63 T CB 1.029 70.075 68.868 0.296 0.000 0.905 63 T HN 0.592 nan 8.240 nan 0.000 0.535 64 V N -1.103 118.916 119.914 0.176 0.000 3.570 64 V HA 0.436 4.556 4.120 -0.000 0.000 0.257 64 V C 0.095 176.262 176.094 0.122 0.000 1.272 64 V CA 0.319 62.692 62.300 0.121 0.000 1.079 64 V CB -0.250 31.639 31.823 0.109 0.000 0.829 64 V HN 0.900 nan 8.190 nan 0.000 0.454 65 D N -0.391 120.104 120.400 0.157 0.000 2.643 65 D HA 0.538 5.178 4.640 -0.000 0.000 0.283 65 D C -1.331 175.040 176.300 0.117 0.000 1.242 65 D CA -0.533 53.543 54.000 0.128 0.000 0.863 65 D CB 2.197 43.076 40.800 0.132 0.000 1.382 65 D HN 0.205 nan 8.370 nan 0.000 0.444 66 K N 1.657 122.100 120.400 0.071 0.000 2.635 66 K HA 0.302 4.622 4.320 -0.000 0.000 0.266 66 K C -2.004 174.648 176.600 0.086 0.000 1.033 66 K CA -0.647 55.625 56.287 -0.024 0.000 0.919 66 K CB 0.684 33.016 32.500 -0.281 0.000 1.289 66 K HN 0.309 nan 8.250 nan 0.000 0.463 67 F N 6.694 126.648 119.950 0.007 0.000 2.308 67 F HA 0.408 4.935 4.527 -0.000 0.000 0.370 67 F C 0.520 176.360 175.800 0.066 0.000 1.100 67 F CA -0.071 57.960 58.000 0.052 0.000 1.108 67 F CB -0.152 38.915 39.000 0.111 0.000 1.293 67 F HN 0.825 nan 8.300 nan 0.000 0.478 68 N N 3.049 121.513 118.700 -0.394 0.000 1.504 68 N HA -0.332 4.408 4.740 -0.000 0.000 0.155 68 N C 1.425 176.693 175.510 -0.403 0.000 0.736 68 N CA 1.950 54.726 53.050 -0.456 0.000 1.095 68 N CB -0.770 37.327 38.487 -0.651 0.000 1.315 68 N HN 0.765 nan 8.380 nan 0.000 0.467 69 E N 0.349 120.258 120.200 -0.485 0.000 2.371 69 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 69 E C -0.016 176.174 176.600 -0.683 0.000 1.012 69 E CA 0.453 56.488 56.400 -0.609 0.000 0.860 69 E CB -0.236 29.019 29.700 -0.742 0.000 0.811 69 E HN 0.524 nan 8.360 nan 0.000 0.502 70 W N 1.582 122.766 121.300 -0.194 0.000 2.481 70 W HA 0.328 4.988 4.660 -0.000 0.000 0.320 70 W C -0.353 176.091 176.519 -0.125 0.000 1.209 70 W CA -0.995 56.301 57.345 -0.082 0.000 1.400 70 W CB -0.048 29.437 29.460 0.041 0.000 1.361 70 W HN -0.133 nan 8.180 nan 0.000 0.456 71 F N 2.105 121.984 119.950 -0.118 0.000 2.450 71 F HA 0.343 4.870 4.527 -0.000 0.000 0.339 71 F C 0.556 176.326 175.800 -0.051 0.000 1.146 71 F CA -0.482 57.366 58.000 -0.252 0.000 1.267 71 F CB 0.553 39.105 39.000 -0.747 0.000 1.178 71 F HN -0.158 nan 8.300 nan 0.000 0.585 72 V N 2.387 122.513 119.914 0.353 0.000 2.409 72 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 72 V C -0.515 175.896 176.094 0.527 0.000 1.017 72 V CA -0.621 61.953 62.300 0.457 0.000 0.841 72 V CB 1.303 33.327 31.823 0.335 0.000 1.003 72 V HN 0.762 nan 8.190 nan 0.000 0.426 73 S N 3.049 119.156 115.700 0.679 0.000 2.593 73 S HA 0.928 5.398 4.470 -0.000 0.000 0.297 73 S C 0.000 174.970 174.600 0.617 0.000 1.112 73 S CA -0.355 58.204 58.200 0.600 0.000 1.043 73 S CB 1.962 65.503 63.200 0.568 0.000 1.054 73 S HN 1.069 nan 8.310 nan 0.000 0.516 74 A N 1.587 124.714 122.820 0.512 0.000 2.515 74 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 74 A C -1.761 175.986 177.584 0.271 0.000 1.094 74 A CA -0.576 51.668 52.037 0.345 0.000 0.718 74 A CB 1.149 20.253 19.000 0.173 0.000 1.307 74 A HN 0.718 nan 8.150 nan 0.000 0.408 75 F N 1.470 121.265 119.950 -0.259 0.000 2.585 75 F HA 0.562 5.089 4.527 -0.000 0.000 0.319 75 F C -1.173 174.312 175.800 -0.526 0.000 1.165 75 F CA -0.461 57.281 58.000 -0.430 0.000 0.949 75 F CB 2.016 40.452 39.000 -0.941 0.000 1.218 75 F HN 0.377 nan 8.300 nan 0.000 0.453 76 V N 5.120 124.568 119.914 -0.777 0.000 2.347 76 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 76 V C 0.350 175.917 176.094 -0.879 0.000 1.021 76 V CA -0.511 61.367 62.300 -0.703 0.000 0.847 76 V CB 1.265 32.706 31.823 -0.637 0.000 0.990 76 V HN 0.865 nan 8.190 nan 0.000 0.444 77 T N 2.574 116.673 114.554 -0.758 0.000 2.726 77 T HA 0.400 4.750 4.350 -0.000 0.000 0.294 77 T C 1.539 176.062 174.700 -0.294 0.000 1.013 77 T CA 0.225 61.895 62.100 -0.717 0.000 0.996 77 T CB 1.205 69.653 68.868 -0.700 0.000 1.016 77 T HN 0.752 nan 8.240 nan 0.000 0.529 78 A N 0.649 123.442 122.820 -0.044 0.000 1.940 78 A HA 0.173 4.493 4.320 -0.000 0.000 0.219 78 A C 2.215 179.895 177.584 0.159 0.000 1.176 78 A CA 1.451 53.540 52.037 0.085 0.000 0.631 78 A CB -1.408 17.697 19.000 0.174 0.000 0.814 78 A HN 1.161 nan 8.150 nan 0.000 0.446 79 G N -2.441 106.477 108.800 0.197 0.000 3.440 79 G HA2 0.307 4.267 3.960 -0.000 0.000 0.263 79 G HA3 0.307 4.267 3.960 -0.000 0.000 0.263 79 G C 0.269 175.382 174.900 0.354 0.000 1.236 79 G CA 0.286 45.533 45.100 0.245 0.000 0.927 79 G HN 0.750 nan 8.290 nan 0.000 0.530 80 H N -1.152 117.923 119.070 0.009 0.000 2.776 80 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 80 H C 0.361 175.714 175.328 0.042 0.000 1.161 80 H CA 0.162 56.181 56.048 -0.048 0.000 1.147 80 H CB -0.799 28.891 29.762 -0.121 0.000 1.366 80 H HN 0.299 nan 8.280 nan 0.000 0.397 81 M N 0.721 120.343 119.600 0.037 0.000 2.233 81 M HA 0.182 4.662 4.480 -0.000 0.000 0.350 81 M C 0.899 177.132 176.300 -0.112 0.000 1.176 81 M CA 0.480 55.769 55.300 -0.017 0.000 1.150 81 M CB 0.637 33.133 32.600 -0.173 0.000 1.530 81 M HN 0.145 nan 8.290 nan 0.000 0.459 82 R N 2.551 123.064 120.500 0.021 0.000 2.246 82 R HA 0.456 4.796 4.340 -0.000 0.000 0.332 82 R C -0.994 175.445 176.300 0.231 0.000 0.974 82 R CA -0.124 55.988 56.100 0.021 0.000 0.837 82 R CB 0.827 31.129 30.300 0.004 0.000 1.145 82 R HN 0.547 nan 8.270 nan 0.000 0.467 83 F N 4.578 124.461 119.950 -0.112 0.000 2.421 83 F HA 0.304 4.831 4.527 -0.000 0.000 0.358 83 F C 0.468 176.285 175.800 0.029 0.000 1.115 83 F CA -0.796 57.157 58.000 -0.080 0.000 1.160 83 F CB 0.823 39.634 39.000 -0.315 0.000 1.123 83 F HN 0.160 nan 8.300 nan 0.000 0.508 84 I N 4.990 125.749 120.570 0.316 0.000 2.404 84 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 84 I C -0.382 176.089 176.117 0.590 0.000 0.992 84 I CA -0.848 60.691 61.300 0.398 0.000 1.149 84 I CB 1.702 39.862 38.000 0.266 0.000 1.315 84 I HN 0.582 nan 8.210 nan 0.000 0.446 85 M N 7.643 127.662 119.600 0.697 0.000 2.151 85 M HA 0.472 4.952 4.480 -0.000 0.000 0.290 85 M C -1.810 174.894 176.300 0.673 0.000 0.965 85 M CA -0.182 55.521 55.300 0.670 0.000 0.930 85 M CB 1.573 34.522 32.600 0.581 0.000 1.560 85 M HN 0.345 nan 8.290 nan 0.000 0.438 86 L N 6.557 128.168 121.223 0.646 0.000 2.255 86 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 86 L C -0.708 176.574 176.870 0.688 0.000 1.046 86 L CA -0.524 54.693 54.840 0.629 0.000 0.816 86 L CB 0.110 42.429 42.059 0.433 0.000 1.197 86 L HN 0.793 nan 8.230 nan 0.000 0.427 87 H N -1.252 118.088 119.070 0.451 0.000 2.572 87 H HA 0.314 4.870 4.556 -0.000 0.000 0.359 87 H C -0.203 175.225 175.328 0.168 0.000 1.134 87 H CA -1.048 55.105 56.048 0.176 0.000 1.187 87 H CB 2.061 31.800 29.762 -0.037 0.000 1.597 87 H HN 0.329 nan 8.280 nan 0.000 0.524 88 D N 1.861 122.193 120.400 -0.113 0.000 2.234 88 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 88 D C 0.083 176.239 176.300 -0.240 0.000 0.962 88 D CA 0.730 54.488 54.000 -0.404 0.000 0.855 88 D CB 0.515 41.063 40.800 -0.419 0.000 0.951 88 D HN 0.304 nan 8.370 nan 0.000 0.500 89 V N 0.612 120.392 119.914 -0.223 0.000 2.735 89 V HA 0.337 4.457 4.120 -0.000 0.000 0.310 89 V C 0.329 176.344 176.094 -0.132 0.000 1.061 89 V CA -0.924 61.288 62.300 -0.146 0.000 0.913 89 V CB 2.159 33.924 31.823 -0.098 0.000 1.005 89 V HN -0.197 nan 8.190 nan 0.000 0.428 90 R N 2.189 122.509 120.500 -0.299 0.000 2.488 90 R HA 0.095 4.435 4.340 -0.000 0.000 0.306 90 R C 0.143 176.384 176.300 -0.098 0.000 1.271 90 R CA 0.086 55.962 56.100 -0.375 0.000 1.022 90 R CB -0.099 29.914 30.300 -0.478 0.000 1.054 90 R HN 0.624 nan 8.270 nan 0.000 0.500 91 Q N 1.919 121.733 119.800 0.024 0.000 2.715 91 Q HA 0.018 4.358 4.340 -0.000 0.000 0.399 91 Q C 0.707 176.699 176.000 -0.013 0.000 1.017 91 Q CA -0.050 55.768 55.803 0.024 0.000 1.077 91 Q CB 0.483 29.296 28.738 0.125 0.000 1.350 91 Q HN 0.576 nan 8.270 nan 0.000 0.421 92 E N 0.276 120.487 120.200 0.018 0.000 2.065 92 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 92 E C 0.397 177.059 176.600 0.104 0.000 1.016 92 E CA 1.991 58.455 56.400 0.107 0.000 0.818 92 E CB 0.364 30.122 29.700 0.096 0.000 0.749 92 E HN 0.575 nan 8.360 nan 0.000 0.453 93 D N -1.090 119.324 120.400 0.024 0.000 2.137 93 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 93 D C 1.776 178.005 176.300 -0.117 0.000 0.970 93 D CA 1.145 55.129 54.000 -0.028 0.000 0.837 93 D CB -0.663 40.130 40.800 -0.012 0.000 0.981 93 D HN 0.342 nan 8.370 nan 0.000 0.475 94 G N 0.995 109.728 108.800 -0.112 0.000 2.446 94 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 94 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 94 G C 1.767 176.485 174.900 -0.302 0.000 1.168 94 G CA 0.476 45.479 45.100 -0.161 0.000 0.771 94 G HN 0.262 nan 8.290 nan 0.000 0.551 95 I N 0.443 120.809 120.570 -0.340 0.000 2.226 95 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 95 I C 2.691 178.364 176.117 -0.739 0.000 1.100 95 I CA 1.398 62.351 61.300 -0.578 0.000 1.374 95 I CB -0.168 37.524 38.000 -0.513 0.000 1.057 95 I HN 0.136 nan 8.210 nan 0.000 0.413 96 K N 1.045 121.085 120.400 -0.599 0.000 2.032 96 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 96 K C 1.882 178.168 176.600 -0.524 0.000 1.048 96 K CA 1.777 57.575 56.287 -0.815 0.000 0.927 96 K CB -0.046 32.036 32.500 -0.697 0.000 0.712 96 K HN 0.306 nan 8.250 nan 0.000 0.441 97 N N 0.376 118.790 118.700 -0.476 0.000 2.216 97 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 97 N C 1.620 176.631 175.510 -0.831 0.000 1.017 97 N CA 0.902 53.607 53.050 -0.574 0.000 0.861 97 N CB -0.484 37.678 38.487 -0.541 0.000 0.986 97 N HN 0.181 nan 8.380 nan 0.000 0.428 98 F N 1.428 120.798 119.950 -0.966 0.000 2.069 98 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 98 F C 2.074 177.581 175.800 -0.489 0.000 1.113 98 F CA 1.352 58.891 58.000 -0.770 0.000 1.214 98 F CB -0.646 37.909 39.000 -0.740 0.000 0.978 98 F HN -0.080 nan 8.300 nan 0.000 0.474 99 F N 0.546 120.193 119.950 -0.505 0.000 2.065 99 F HA -0.338 4.189 4.527 -0.000 0.000 0.298 99 F C 2.759 178.174 175.800 -0.641 0.000 1.112 99 F CA 1.566 59.227 58.000 -0.564 0.000 1.212 99 F CB -1.005 37.584 39.000 -0.685 0.000 0.975 99 F HN 0.138 nan 8.300 nan 0.000 0.476 100 T N -3.135 111.180 114.554 -0.398 0.000 2.867 100 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 100 T C 1.364 175.987 174.700 -0.130 0.000 1.057 100 T CA 1.444 63.417 62.100 -0.212 0.000 1.136 100 T CB -0.416 68.383 68.868 -0.114 0.000 0.874 100 T HN 0.086 nan 8.240 nan 0.000 0.466 101 D N 1.013 121.259 120.400 -0.256 0.000 2.123 101 D HA 0.014 4.654 4.640 -0.000 0.000 0.200 101 D C 2.296 178.467 176.300 -0.214 0.000 0.976 101 D CA 0.630 54.506 54.000 -0.208 0.000 0.831 101 D CB -0.287 40.390 40.800 -0.205 0.000 0.974 101 D HN 0.310 nan 8.370 nan 0.000 0.469 102 V N 0.874 120.576 119.914 -0.353 0.000 2.427 102 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 102 V C 2.190 178.378 176.094 0.158 0.000 1.051 102 V CA 1.017 63.146 62.300 -0.285 0.000 1.048 102 V CB -0.597 30.876 31.823 -0.584 0.000 0.666 102 V HN 0.175 nan 8.190 nan 0.000 0.456 103 Y N 1.698 122.076 120.300 0.131 0.000 2.165 103 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 103 Y C 2.182 178.212 175.900 0.217 0.000 1.155 103 Y CA 1.834 60.090 58.100 0.260 0.000 1.164 103 Y CB -0.754 37.718 38.460 0.020 0.000 0.978 103 Y HN 0.387 nan 8.280 nan 0.000 0.513 104 D N -0.197 120.225 120.400 0.038 0.000 2.097 104 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 104 D C 2.473 178.777 176.300 0.006 0.000 0.989 104 D CA 1.356 55.309 54.000 -0.080 0.000 0.827 104 D CB -0.386 40.367 40.800 -0.078 0.000 0.966 104 D HN 0.378 nan 8.370 nan 0.000 0.456 105 L N -0.345 120.894 121.223 0.027 0.000 2.012 105 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 105 L C 2.201 179.224 176.870 0.255 0.000 1.073 105 L CA 1.390 56.252 54.840 0.037 0.000 0.748 105 L CB -0.354 41.582 42.059 -0.205 0.000 0.891 105 L HN 0.237 nan 8.230 nan 0.000 0.431 106 Y N 0.604 121.066 120.300 0.270 0.000 2.128 106 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 106 Y C 2.334 178.360 175.900 0.210 0.000 1.154 106 Y CA 1.984 60.276 58.100 0.318 0.000 1.149 106 Y CB -0.300 38.414 38.460 0.423 0.000 0.976 106 Y HN 0.119 nan 8.280 nan 0.000 0.505 107 I N 0.280 120.915 120.570 0.110 0.000 2.163 107 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 107 I C 2.357 178.414 176.117 -0.101 0.000 1.085 107 I CA 1.912 63.179 61.300 -0.054 0.000 1.347 107 I CB -0.494 37.443 38.000 -0.105 0.000 1.044 107 I HN 0.214 nan 8.210 nan 0.000 0.408 108 K N 0.190 120.569 120.400 -0.035 0.000 2.057 108 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 108 K C 2.129 178.706 176.600 -0.038 0.000 1.049 108 K CA 1.646 57.919 56.287 -0.023 0.000 0.931 108 K CB -0.341 32.169 32.500 0.017 0.000 0.714 108 K HN 0.130 nan 8.250 nan 0.000 0.440 109 F N 1.475 121.316 119.950 -0.181 0.000 2.102 109 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 109 F C 2.120 177.645 175.800 -0.457 0.000 1.105 109 F CA 1.594 59.423 58.000 -0.284 0.000 1.239 109 F CB -0.295 38.498 39.000 -0.346 0.000 0.991 109 F HN -0.020 nan 8.300 nan 0.000 0.474 110 A N -0.353 122.165 122.820 -0.503 0.000 2.119 110 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 110 A C 2.162 179.650 177.584 -0.159 0.000 1.153 110 A CA 1.177 52.935 52.037 -0.465 0.000 0.692 110 A CB -0.790 17.878 19.000 -0.555 0.000 0.799 110 A HN 0.501 nan 8.150 nan 0.000 0.458 111 M N -0.159 119.345 119.600 -0.159 0.000 2.562 111 M HA -0.030 4.450 4.480 -0.000 0.000 0.257 111 M C 0.606 176.857 176.300 -0.082 0.000 1.099 111 M CA 0.079 55.327 55.300 -0.085 0.000 1.099 111 M CB -0.338 32.221 32.600 -0.069 0.000 1.427 111 M HN 0.409 nan 8.290 nan 0.000 0.489 112 N N 2.456 121.081 118.700 -0.125 0.000 2.429 112 N HA -0.004 4.735 4.740 -0.000 0.000 0.271 112 N C -1.655 173.827 175.510 -0.047 0.000 1.272 112 N CA -1.298 51.704 53.050 -0.081 0.000 0.921 112 N CB 0.676 39.067 38.487 -0.160 0.000 1.128 112 N HN 0.014 nan 8.380 nan 0.000 0.481 113 P HA -0.181 nan 4.420 nan 0.000 0.218 113 P C 0.620 177.748 177.300 -0.287 0.000 1.146 113 P CA 1.378 64.335 63.100 -0.239 0.000 0.820 113 P CB -0.093 31.380 31.700 -0.377 0.000 0.778 114 F N -2.544 117.380 119.950 -0.044 0.000 2.811 114 F HA 0.064 4.591 4.527 -0.000 0.000 0.301 114 F C 1.329 177.109 175.800 -0.033 0.000 1.151 114 F CA -0.303 57.672 58.000 -0.042 0.000 1.412 114 F CB -0.711 38.261 39.000 -0.046 0.000 1.113 114 F HN -0.127 nan 8.300 nan 0.000 0.579 115 Y N 2.351 122.627 120.300 -0.041 0.000 2.316 115 Y HA 0.267 4.817 4.550 -0.000 0.000 0.331 115 Y C 0.235 176.117 175.900 -0.029 0.000 1.083 115 Y CA -1.567 56.480 58.100 -0.089 0.000 1.206 115 Y CB 0.320 38.638 38.460 -0.236 0.000 1.195 115 Y HN 0.055 nan 8.280 nan 0.000 0.497 116 E N 8.825 128.505 120.200 -0.867 0.000 2.223 116 E HA 0.107 4.457 4.350 -0.000 0.000 0.282 116 E C -1.735 174.346 176.600 -0.866 0.000 1.046 116 E CA -1.723 54.289 56.400 -0.647 0.000 0.857 116 E CB 0.764 30.260 29.700 -0.341 0.000 1.055 116 E HN 0.563 nan 8.360 nan 0.000 0.409 117 P HA -0.295 nan 4.420 nan 0.000 0.226 117 P C 0.202 177.442 177.300 -0.100 0.000 1.154 117 P CA 1.702 64.706 63.100 -0.160 0.000 0.901 117 P CB 0.246 31.897 31.700 -0.081 0.000 0.788 118 N N -1.503 117.126 118.700 -0.117 0.000 2.305 118 N HA 0.067 4.807 4.740 -0.000 0.000 0.248 118 N C -0.021 175.512 175.510 0.039 0.000 1.290 118 N CA 0.035 53.072 53.050 -0.021 0.000 0.873 118 N CB 0.742 39.198 38.487 -0.053 0.000 1.261 118 N HN 0.228 nan 8.380 nan 0.000 0.504 119 S N 1.336 117.009 115.700 -0.046 0.000 2.603 119 S HA 0.423 4.893 4.470 -0.000 0.000 0.268 119 S C -2.430 172.284 174.600 0.189 0.000 1.317 119 S CA -0.952 57.263 58.200 0.025 0.000 1.012 119 S CB 1.101 64.245 63.200 -0.094 0.000 0.926 119 S HN 0.040 nan 8.310 nan 0.000 0.539 120 P HA 0.232 nan 4.420 nan 0.000 0.271 120 P C -0.749 176.686 177.300 0.224 0.000 1.216 120 P CA -0.268 62.936 63.100 0.174 0.000 0.771 120 P CB 0.271 32.042 31.700 0.118 0.000 0.864 121 I N 2.362 123.018 120.570 0.143 0.000 2.347 121 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 121 I C 1.405 177.521 176.117 -0.003 0.000 1.090 121 I CA 0.035 61.297 61.300 -0.063 0.000 1.314 121 I CB 0.065 37.645 38.000 -0.700 0.000 1.423 121 I HN 0.343 nan 8.210 nan 0.000 0.503 122 R N 4.294 124.865 120.500 0.118 0.000 2.272 122 R HA 0.697 5.037 4.340 -0.000 0.000 0.323 122 R C -0.562 175.837 176.300 0.166 0.000 1.002 122 R CA -0.516 55.665 56.100 0.134 0.000 0.900 122 R CB 1.419 31.800 30.300 0.135 0.000 1.151 122 R HN 0.591 nan 8.270 nan 0.000 0.507 123 S N 0.618 116.407 115.700 0.148 0.000 2.605 123 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 123 S C 0.624 175.341 174.600 0.195 0.000 1.166 123 S CA 0.034 58.350 58.200 0.194 0.000 0.975 123 S CB 1.734 65.102 63.200 0.279 0.000 1.111 123 S HN 0.536 nan 8.310 nan 0.000 0.465 124 S N 3.276 119.067 115.700 0.153 0.000 2.370 124 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 124 S C 2.224 176.903 174.600 0.132 0.000 1.033 124 S CA 1.579 59.857 58.200 0.130 0.000 1.011 124 S CB -0.456 62.799 63.200 0.092 0.000 0.852 124 S HN 0.936 nan 8.310 nan 0.000 0.457 125 A N 0.525 123.426 122.820 0.135 0.000 1.933 125 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 125 A C 1.886 179.535 177.584 0.109 0.000 1.175 125 A CA 1.259 53.361 52.037 0.109 0.000 0.628 125 A CB -0.760 18.309 19.000 0.115 0.000 0.814 125 A HN 0.498 nan 8.150 nan 0.000 0.444 126 F N 1.114 121.061 119.950 -0.004 0.000 2.084 126 F HA -0.160 4.367 4.527 -0.000 0.000 0.296 126 F C 1.927 177.705 175.800 -0.037 0.000 1.111 126 F CA 2.068 60.003 58.000 -0.109 0.000 1.224 126 F CB -0.124 38.679 39.000 -0.329 0.000 0.991 126 F HN 0.230 nan 8.300 nan 0.000 0.471 127 D N 0.032 120.601 120.400 0.280 0.000 2.104 127 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 127 D C 2.351 178.748 176.300 0.162 0.000 0.994 127 D CA 1.284 55.465 54.000 0.302 0.000 0.830 127 D CB -0.591 40.381 40.800 0.286 0.000 0.959 127 D HN 0.286 nan 8.370 nan 0.000 0.452 128 R N 1.277 121.841 120.500 0.107 0.000 2.091 128 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 128 R C 1.887 178.228 176.300 0.069 0.000 1.136 128 R CA 1.339 57.490 56.100 0.084 0.000 0.959 128 R CB 0.038 30.371 30.300 0.056 0.000 0.856 128 R HN 0.121 nan 8.270 nan 0.000 0.437 129 K N -0.118 120.268 120.400 -0.023 0.000 2.057 129 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 129 K C 2.076 178.658 176.600 -0.028 0.000 1.050 129 K CA 1.446 57.694 56.287 -0.064 0.000 0.935 129 K CB 0.001 32.382 32.500 -0.198 0.000 0.715 129 K HN 0.036 nan 8.250 nan 0.000 0.439 130 V N 1.385 121.219 119.914 -0.134 0.000 2.358 130 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 130 V C 2.429 178.701 176.094 0.296 0.000 1.047 130 V CA 1.756 64.048 62.300 -0.014 0.000 1.035 130 V CB -0.493 31.338 31.823 0.015 0.000 0.658 130 V HN 0.291 nan 8.190 nan 0.000 0.452 131 Q N 0.175 120.155 119.800 0.301 0.000 2.077 131 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 131 Q C 1.949 178.125 176.000 0.293 0.000 0.989 131 Q CA 2.394 58.410 55.803 0.355 0.000 0.853 131 Q CB -0.669 28.201 28.738 0.220 0.000 0.907 131 Q HN 0.629 nan 8.270 nan 0.000 0.418 132 F N -0.064 119.934 119.950 0.080 0.000 2.069 132 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 132 F C 1.637 177.422 175.800 -0.025 0.000 1.113 132 F CA 1.633 59.639 58.000 0.009 0.000 1.214 132 F CB -0.295 38.684 39.000 -0.034 0.000 0.978 132 F HN 0.126 nan 8.300 nan 0.000 0.474 133 L N 0.332 121.556 121.223 0.001 0.000 2.081 133 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 133 L C 2.792 179.603 176.870 -0.099 0.000 1.080 133 L CA 1.371 56.161 54.840 -0.084 0.000 0.754 133 L CB -1.658 40.410 42.059 0.016 0.000 0.893 133 L HN 0.425 nan 8.230 nan 0.000 0.433 134 G N -0.041 108.706 108.800 -0.088 0.000 2.422 134 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 134 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 134 G C 1.701 176.210 174.900 -0.651 0.000 1.146 134 G CA 0.556 45.177 45.100 -0.798 0.000 0.769 134 G HN 0.342 nan 8.290 nan 0.000 0.547 135 K N 0.659 120.833 120.400 -0.376 0.000 2.103 135 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 135 K C 2.471 178.797 176.600 -0.458 0.000 1.052 135 K CA 1.417 57.496 56.287 -0.347 0.000 0.945 135 K CB -0.064 32.292 32.500 -0.241 0.000 0.722 135 K HN 0.478 nan 8.250 nan 0.000 0.443 136 K N -0.321 119.686 120.400 -0.655 0.000 2.305 136 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 136 K C 1.422 177.636 176.600 -0.643 0.000 1.047 136 K CA 1.046 56.924 56.287 -0.682 0.000 0.976 136 K CB 0.088 32.046 32.500 -0.903 0.000 0.765 136 K HN 0.159 nan 8.250 nan 0.000 0.474 137 H N 0.155 118.995 119.070 -0.384 0.000 2.506 137 H HA 0.226 4.782 4.556 -0.000 0.000 0.289 137 H C 1.945 176.977 175.328 -0.494 0.000 1.009 137 H CA 0.606 56.440 56.048 -0.357 0.000 1.303 137 H CB 0.430 30.031 29.762 -0.267 0.000 1.453 137 H HN 0.105 nan 8.280 nan 0.000 0.526 138 L N 0.145 120.984 121.223 -0.640 0.000 2.276 138 L HA 0.090 4.430 4.340 -0.000 0.000 0.194 138 L C 1.817 178.287 176.870 -0.667 0.000 1.099 138 L CA 0.363 54.575 54.840 -1.046 0.000 0.800 138 L CB -0.448 40.463 42.059 -1.913 0.000 0.994 138 L HN 0.017 nan 8.230 nan 0.000 0.475 139 L N 0.203 121.117 121.223 -0.514 0.000 2.786 139 L HA 0.005 4.345 4.340 -0.000 0.000 0.250 139 L C 0.563 177.346 176.870 -0.144 0.000 1.151 139 L CA -0.051 54.669 54.840 -0.200 0.000 0.910 139 L CB -0.684 41.296 42.059 -0.132 0.000 1.082 139 L HN 0.170 nan 8.230 nan 0.000 0.433 140 S N 0.000 115.589 115.700 -0.185 0.000 2.498 140 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 140 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 140 S CB 0.000 63.092 63.200 -0.179 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517