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 3esi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPVELVRHD VKKTDETSQV ELMLQVDPDL FWFNGHFTGQ PLLPGVAQLD DATA SEQUENCE WVMHYATTVL AQGWTFLSIE NIKFQQPILP GKTLRLVLIW HAGKQSLTFS DATA SEQUENCE YSILEGDTER TASSGKIKLT PIME 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.607 176.300 0.511 0.000 1.140 1 M CA 0.000 55.449 55.300 0.249 0.000 0.988 1 M CB 0.000 32.700 32.600 0.167 0.000 1.302 2 L N 3.093 124.400 121.223 0.139 0.000 2.387 2 L HA 0.488 4.824 4.340 -0.008 0.000 0.266 2 L C -1.888 174.776 176.870 -0.343 0.000 1.059 2 L CA -1.563 53.173 54.840 -0.173 0.000 0.801 2 L CB 1.118 42.985 42.059 -0.320 0.000 1.223 2 L HN -0.022 nan 8.230 nan 0.000 0.456 3 P HA 0.144 nan 4.420 nan 0.000 0.278 3 P C -0.856 176.271 177.300 -0.287 0.000 1.258 3 P CA -0.387 62.319 63.100 -0.658 0.000 0.811 3 P CB 1.400 32.408 31.700 -1.152 0.000 1.063 4 V N 1.602 121.429 119.914 -0.145 0.000 2.488 4 V HA 0.082 4.197 4.120 -0.008 0.000 0.277 4 V C 0.925 176.975 176.094 -0.073 0.000 1.046 4 V CA -0.056 62.197 62.300 -0.077 0.000 0.986 4 V CB 0.163 31.966 31.823 -0.034 0.000 0.989 4 V HN 0.578 nan 8.190 nan 0.000 0.475 5 E N 4.198 124.368 120.200 -0.051 0.000 2.105 5 E HA 0.233 4.578 4.350 -0.008 0.000 0.285 5 E C 0.521 177.090 176.600 -0.053 0.000 1.055 5 E CA -0.260 56.105 56.400 -0.059 0.000 0.843 5 E CB 0.743 30.432 29.700 -0.019 0.000 1.067 5 E HN 0.624 nan 8.360 nan 0.000 0.398 6 L N 3.399 124.583 121.223 -0.065 0.000 2.034 6 L HA 0.096 4.431 4.340 -0.008 0.000 0.203 6 L C 0.340 177.179 176.870 -0.052 0.000 1.074 6 L CA 0.565 55.377 54.840 -0.047 0.000 0.748 6 L CB 0.069 42.103 42.059 -0.042 0.000 0.905 6 L HN 0.311 nan 8.230 nan 0.000 0.439 7 V N -0.824 119.034 119.914 -0.092 0.000 2.971 7 V HA 0.396 4.511 4.120 -0.008 0.000 0.309 7 V C -0.745 175.251 176.094 -0.164 0.000 1.130 7 V CA -0.770 61.474 62.300 -0.094 0.000 0.964 7 V CB 2.592 34.360 31.823 -0.092 0.000 1.029 7 V HN 0.199 nan 8.190 nan 0.000 0.427 8 R N 2.010 122.452 120.500 -0.097 0.000 2.422 8 R HA 0.493 4.828 4.340 -0.008 0.000 0.307 8 R C -0.508 175.807 176.300 0.025 0.000 1.004 8 R CA -0.494 55.544 56.100 -0.104 0.000 0.882 8 R CB 0.784 31.045 30.300 -0.064 0.000 1.164 8 R HN 0.961 nan 8.270 nan 0.000 0.489 9 H N 1.259 120.301 119.070 -0.047 0.000 2.660 9 H HA 0.054 4.605 4.556 -0.008 0.000 0.374 9 H C -0.112 175.202 175.328 -0.023 0.000 1.291 9 H CA -0.558 55.472 56.048 -0.030 0.000 1.437 9 H CB 0.932 30.677 29.762 -0.028 0.000 1.509 9 H HN 0.499 nan 8.280 nan 0.000 0.614 10 D N 0.655 121.121 120.400 0.110 0.000 2.344 10 D HA 0.045 4.680 4.640 -0.008 0.000 0.244 10 D C -0.152 176.177 176.300 0.048 0.000 1.134 10 D CA -0.236 53.794 54.000 0.051 0.000 0.930 10 D CB 1.269 42.080 40.800 0.018 0.000 1.175 10 D HN 0.087 nan 8.370 nan 0.000 0.437 11 V N 1.953 121.889 119.914 0.037 0.000 2.572 11 V HA -0.011 4.104 4.120 -0.008 0.000 0.291 11 V C 0.818 176.927 176.094 0.025 0.000 1.039 11 V CA 0.162 62.484 62.300 0.036 0.000 1.055 11 V CB 0.242 32.089 31.823 0.040 0.000 0.969 11 V HN 0.288 nan 8.190 nan 0.000 0.482 12 K N 5.250 125.663 120.400 0.022 0.000 2.290 12 K HA 0.307 4.622 4.320 -0.008 0.000 0.250 12 K C -0.204 176.397 176.600 0.002 0.000 1.092 12 K CA -0.331 55.960 56.287 0.007 0.000 1.006 12 K CB 0.533 33.035 32.500 0.003 0.000 1.549 12 K HN 0.562 nan 8.250 nan 0.000 0.436 13 K N 1.778 122.179 120.400 0.001 0.000 2.298 13 K HA 0.088 4.404 4.320 -0.008 0.000 0.280 13 K C 0.809 177.392 176.600 -0.027 0.000 1.032 13 K CA -0.009 56.273 56.287 -0.008 0.000 0.958 13 K CB 1.076 33.577 32.500 0.002 0.000 0.978 13 K HN 0.566 nan 8.250 nan 0.000 0.472 14 T N -1.233 113.290 114.554 -0.051 0.000 2.586 14 T HA 0.146 4.491 4.350 -0.008 0.000 0.224 14 T C 0.734 175.388 174.700 -0.077 0.000 0.878 14 T CA -0.280 61.782 62.100 -0.064 0.000 1.153 14 T CB -0.060 68.759 68.868 -0.081 0.000 1.777 14 T HN 0.386 nan 8.240 nan 0.000 0.522 15 D N 1.355 121.695 120.400 -0.100 0.000 2.081 15 D HA 0.038 4.673 4.640 -0.008 0.000 0.194 15 D C 1.781 178.003 176.300 -0.131 0.000 0.986 15 D CA 1.567 55.506 54.000 -0.102 0.000 0.837 15 D CB -0.016 40.721 40.800 -0.105 0.000 0.985 15 D HN 0.718 nan 8.370 nan 0.000 0.448 16 E N -1.021 119.046 120.200 -0.223 0.000 2.453 16 E HA 0.114 4.459 4.350 -0.008 0.000 0.211 16 E C 0.110 176.490 176.600 -0.367 0.000 0.897 16 E CA 0.116 56.349 56.400 -0.278 0.000 1.063 16 E CB 0.208 29.731 29.700 -0.295 0.000 1.080 16 E HN 0.225 nan 8.360 nan 0.000 0.512 17 T N -0.747 113.579 114.554 -0.380 0.000 2.806 17 T HA 0.616 4.961 4.350 -0.008 0.000 0.290 17 T C 0.287 174.916 174.700 -0.118 0.000 0.966 17 T CA -0.697 61.233 62.100 -0.283 0.000 1.060 17 T CB 1.446 70.151 68.868 -0.271 0.000 0.927 17 T HN -0.158 nan 8.240 nan 0.000 0.485 18 S N 2.592 118.279 115.700 -0.021 0.000 2.638 18 S HA 0.600 5.065 4.470 -0.008 0.000 0.298 18 S C -0.499 174.140 174.600 0.065 0.000 1.111 18 S CA -0.900 57.330 58.200 0.051 0.000 1.027 18 S CB 1.389 64.674 63.200 0.142 0.000 1.064 18 S HN 0.842 nan 8.310 nan 0.000 0.525 19 Q N 0.490 120.320 119.800 0.050 0.000 2.379 19 Q HA 0.742 5.077 4.340 -0.008 0.000 0.278 19 Q C -1.765 174.261 176.000 0.043 0.000 1.068 19 Q CA -0.611 55.219 55.803 0.045 0.000 0.816 19 Q CB 2.691 31.444 28.738 0.025 0.000 1.387 19 Q HN 0.396 nan 8.270 nan 0.000 0.413 20 V N 1.084 121.018 119.914 0.034 0.000 2.851 20 V HA 0.494 4.609 4.120 -0.008 0.000 0.307 20 V C -1.782 174.303 176.094 -0.015 0.000 1.129 20 V CA -0.333 61.978 62.300 0.018 0.000 0.932 20 V CB 2.130 33.956 31.823 0.006 0.000 1.024 20 V HN 0.839 nan 8.190 nan 0.000 0.426 21 E N 4.991 125.176 120.200 -0.024 0.000 2.176 21 E HA 0.678 5.023 4.350 -0.008 0.000 0.267 21 E C -1.915 174.537 176.600 -0.247 0.000 0.893 21 E CA -0.654 55.687 56.400 -0.098 0.000 0.761 21 E CB 1.783 31.475 29.700 -0.013 0.000 1.133 21 E HN 0.595 nan 8.360 nan 0.000 0.409 22 L N 3.658 124.724 121.223 -0.263 0.000 2.341 22 L HA 0.531 4.867 4.340 -0.008 0.000 0.267 22 L C -0.380 176.342 176.870 -0.247 0.000 1.009 22 L CA -0.569 54.080 54.840 -0.318 0.000 0.819 22 L CB 1.764 43.564 42.059 -0.433 0.000 1.323 22 L HN 0.666 nan 8.230 nan 0.000 0.425 23 M N 3.526 122.991 119.600 -0.226 0.000 2.167 23 M HA 0.657 5.132 4.480 -0.008 0.000 0.333 23 M C -1.750 174.490 176.300 -0.099 0.000 1.030 23 M CA -0.289 54.933 55.300 -0.130 0.000 0.963 23 M CB 0.832 33.361 32.600 -0.119 0.000 1.589 23 M HN 0.445 nan 8.290 nan 0.000 0.431 24 L N 3.142 124.343 121.223 -0.035 0.000 2.341 24 L HA 0.626 4.961 4.340 -0.008 0.000 0.267 24 L C -0.918 175.970 176.870 0.029 0.000 1.009 24 L CA -1.017 53.810 54.840 -0.022 0.000 0.819 24 L CB 2.111 44.174 42.059 0.006 0.000 1.323 24 L HN 0.570 nan 8.230 nan 0.000 0.425 25 Q N 1.074 120.881 119.800 0.011 0.000 2.331 25 Q HA 0.422 4.757 4.340 -0.008 0.000 0.267 25 Q C -1.372 174.680 176.000 0.088 0.000 1.006 25 Q CA -0.504 55.328 55.803 0.049 0.000 0.818 25 Q CB 2.130 30.883 28.738 0.025 0.000 1.276 25 Q HN 0.416 nan 8.270 nan 0.000 0.450 26 V N 4.578 124.593 119.914 0.169 0.000 2.338 26 V HA 0.105 4.220 4.120 -0.008 0.000 0.255 26 V C -0.132 176.123 176.094 0.268 0.000 1.082 26 V CA -0.476 62.007 62.300 0.305 0.000 0.951 26 V CB 0.463 32.501 31.823 0.359 0.000 1.102 26 V HN 0.769 nan 8.190 nan 0.000 0.489 27 D N 7.577 128.132 120.400 0.258 0.000 2.401 27 D HA 0.120 4.755 4.640 -0.008 0.000 0.254 27 D C -1.382 175.104 176.300 0.309 0.000 1.192 27 D CA -1.831 52.291 54.000 0.204 0.000 0.885 27 D CB 1.789 42.667 40.800 0.130 0.000 1.147 27 D HN 0.232 nan 8.370 nan 0.000 0.478 28 P HA -0.088 nan 4.420 nan 0.000 0.223 28 P C 0.129 177.572 177.300 0.238 0.000 1.144 28 P CA 0.860 64.038 63.100 0.130 0.000 0.783 28 P CB 0.291 32.002 31.700 0.017 0.000 0.771 29 D N -1.277 119.227 120.400 0.173 0.000 2.328 29 D HA 0.080 4.716 4.640 -0.008 0.000 0.221 29 D C 0.643 176.952 176.300 0.015 0.000 1.072 29 D CA 0.142 54.193 54.000 0.085 0.000 0.850 29 D CB 0.023 40.824 40.800 0.001 0.000 0.922 29 D HN 0.233 nan 8.370 nan 0.000 0.516 30 L N 0.469 121.786 121.223 0.157 0.000 2.456 30 L HA 0.054 4.389 4.340 -0.008 0.000 0.272 30 L C 1.435 178.276 176.870 -0.048 0.000 1.189 30 L CA -0.652 54.193 54.840 0.009 0.000 0.846 30 L CB 0.351 42.550 42.059 0.234 0.000 1.111 30 L HN -0.150 nan 8.230 nan 0.000 0.475 31 F N 0.621 120.511 119.950 -0.100 0.000 2.287 31 F HA -0.175 4.349 4.527 -0.005 0.000 0.301 31 F C 1.658 177.391 175.800 -0.111 0.000 1.069 31 F CA 0.870 58.800 58.000 -0.115 0.000 1.372 31 F CB -0.703 38.168 39.000 -0.216 0.000 1.056 31 F HN 0.540 nan 8.300 nan 0.000 0.523 32 W N -1.601 119.672 121.300 -0.045 0.000 2.387 32 W HA -0.159 4.497 4.660 -0.007 0.000 0.272 32 W C 1.338 177.691 176.519 -0.276 0.000 1.224 32 W CA 0.429 57.587 57.345 -0.311 0.000 1.210 32 W CB -0.734 28.272 29.460 -0.757 0.000 1.125 32 W HN -0.096 nan 8.180 nan 0.000 0.572 33 F N -0.907 119.250 119.950 0.344 0.000 2.682 33 F HA 0.159 4.682 4.527 -0.007 0.000 0.308 33 F C 0.948 176.839 175.800 0.152 0.000 1.093 33 F CA -1.004 57.127 58.000 0.218 0.000 1.244 33 F CB -1.072 38.025 39.000 0.162 0.000 1.052 33 F HN -0.278 nan 8.300 nan 0.000 0.573 34 N N 1.654 120.526 118.700 0.286 0.000 2.411 34 N HA -0.062 4.674 4.740 -0.008 0.000 0.265 34 N C 1.560 177.065 175.510 -0.008 0.000 1.266 34 N CA 0.822 53.922 53.050 0.084 0.000 0.889 34 N CB 1.272 39.687 38.487 -0.120 0.000 1.069 34 N HN 0.406 nan 8.380 nan 0.000 0.476 35 G N 2.951 111.743 108.800 -0.013 0.000 2.517 35 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.222 35 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.222 35 G C 1.072 175.869 174.900 -0.171 0.000 1.109 35 G CA 0.984 46.041 45.100 -0.071 0.000 0.746 35 G HN 0.782 nan 8.290 nan 0.000 0.576 36 H N -1.408 117.494 119.070 -0.279 0.000 2.546 36 H HA 0.136 4.688 4.556 -0.008 0.000 0.277 36 H C 1.502 176.739 175.328 -0.151 0.000 1.004 36 H CA 0.938 56.801 56.048 -0.310 0.000 1.231 36 H CB 0.103 29.559 29.762 -0.511 0.000 1.382 36 H HN 0.455 nan 8.280 nan 0.000 0.580 37 F N -1.897 118.121 119.950 0.114 0.000 2.637 37 F HA 0.264 4.787 4.527 -0.007 0.000 0.284 37 F C 0.919 176.753 175.800 0.057 0.000 1.105 37 F CA 0.207 58.248 58.000 0.070 0.000 1.356 37 F CB 0.374 39.406 39.000 0.054 0.000 1.096 37 F HN -0.166 nan 8.300 nan 0.000 0.616 38 T N -1.390 113.301 114.554 0.227 0.000 2.932 38 T HA 0.535 4.880 4.350 -0.008 0.000 0.318 38 T C 0.594 175.355 174.700 0.102 0.000 1.265 38 T CA -0.051 62.143 62.100 0.156 0.000 1.036 38 T CB 1.475 70.454 68.868 0.184 0.000 1.209 38 T HN 0.134 nan 8.240 nan 0.000 0.484 39 G N 1.370 110.211 108.800 0.067 0.000 2.796 39 G HA2 0.176 4.131 3.960 -0.008 0.000 0.210 39 G HA3 0.176 4.131 3.960 -0.008 0.000 0.210 39 G C 0.282 175.208 174.900 0.042 0.000 1.146 39 G CA -0.028 45.096 45.100 0.040 0.000 0.779 39 G HN 0.644 nan 8.290 nan 0.000 0.535 40 Q N 1.781 121.615 119.800 0.057 0.000 2.788 40 Q HA 0.225 4.561 4.340 -0.008 0.000 0.285 40 Q C -2.587 173.462 176.000 0.082 0.000 1.063 40 Q CA -1.898 53.934 55.803 0.047 0.000 0.958 40 Q CB 1.761 30.518 28.738 0.032 0.000 1.211 40 Q HN 0.224 nan 8.270 nan 0.000 0.478 41 P HA 0.082 nan 4.420 nan 0.000 0.267 41 P C -0.772 176.633 177.300 0.175 0.000 1.205 41 P CA 0.174 63.407 63.100 0.223 0.000 0.765 41 P CB 0.606 32.441 31.700 0.226 0.000 0.828 42 L N 0.633 122.039 121.223 0.305 0.000 2.653 42 L HA 0.480 4.816 4.340 -0.008 0.000 0.257 42 L C -1.090 175.918 176.870 0.230 0.000 0.969 42 L CA -1.576 53.398 54.840 0.223 0.000 0.869 42 L CB 1.362 43.450 42.059 0.047 0.000 1.439 42 L HN 0.008 nan 8.230 nan 0.000 0.414 43 L N 4.726 126.019 121.223 0.117 0.000 2.600 43 L HA 0.394 4.729 4.340 -0.008 0.000 0.278 43 L C -1.874 174.740 176.870 -0.426 0.000 1.139 43 L CA -0.821 53.865 54.840 -0.256 0.000 0.933 43 L CB -0.174 41.672 42.059 -0.354 0.000 1.266 43 L HN 0.522 nan 8.230 nan 0.000 0.471 44 P HA 0.057 nan 4.420 nan 0.000 0.271 44 P C 0.719 177.670 177.300 -0.582 0.000 1.233 44 P CA -0.022 62.806 63.100 -0.454 0.000 0.789 44 P CB 0.636 32.166 31.700 -0.284 0.000 0.951 45 G N 0.596 109.067 108.800 -0.549 0.000 2.442 45 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.219 45 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.219 45 G C 1.463 176.206 174.900 -0.261 0.000 1.141 45 G CA 1.205 46.071 45.100 -0.390 0.000 0.763 45 G HN 0.484 nan 8.290 nan 0.000 0.554 46 V N -0.787 118.956 119.914 -0.285 0.000 2.407 46 V HA 0.035 4.150 4.120 -0.008 0.000 0.248 46 V C 2.908 178.757 176.094 -0.408 0.000 1.055 46 V CA 2.012 64.174 62.300 -0.230 0.000 1.049 46 V CB -1.099 30.674 31.823 -0.083 0.000 0.662 46 V HN 0.388 nan 8.190 nan 0.000 0.455 47 A N -0.248 122.055 122.820 -0.863 0.000 1.898 47 A HA -0.178 4.137 4.320 -0.008 0.000 0.216 47 A C 2.254 179.108 177.584 -1.216 0.000 1.181 47 A CA 1.790 53.001 52.037 -1.377 0.000 0.620 47 A CB -0.603 16.855 19.000 -2.569 0.000 0.819 47 A HN 0.658 nan 8.150 nan 0.000 0.442 48 Q N -1.099 118.150 119.800 -0.919 0.000 2.084 48 Q HA -0.177 4.158 4.340 -0.008 0.000 0.202 48 Q C 2.101 177.938 176.000 -0.272 0.000 0.978 48 Q CA 1.528 56.953 55.803 -0.629 0.000 0.844 48 Q CB -0.329 28.162 28.738 -0.411 0.000 0.898 48 Q HN 0.596 nan 8.270 nan 0.000 0.426 49 L N 1.157 122.237 121.223 -0.239 0.000 2.027 49 L HA -0.173 4.162 4.340 -0.008 0.000 0.206 49 L C 1.828 178.642 176.870 -0.094 0.000 1.074 49 L CA 2.223 56.967 54.840 -0.161 0.000 0.745 49 L CB -0.644 41.356 42.059 -0.098 0.000 0.898 49 L HN 0.132 nan 8.230 nan 0.000 0.433 50 D N -1.198 119.136 120.400 -0.111 0.000 2.106 50 D HA -0.281 4.354 4.640 -0.008 0.000 0.191 50 D C 1.877 178.295 176.300 0.197 0.000 0.997 50 D CA 1.895 55.907 54.000 0.020 0.000 0.834 50 D CB -0.297 40.531 40.800 0.046 0.000 0.956 50 D HN 0.426 nan 8.370 nan 0.000 0.448 51 W N 0.469 121.757 121.300 -0.020 0.000 2.338 51 W HA -0.081 4.574 4.660 -0.009 0.000 0.304 51 W C 2.567 179.155 176.519 0.115 0.000 1.212 51 W CA 0.414 57.785 57.345 0.044 0.000 1.264 51 W CB -1.351 28.212 29.460 0.170 0.000 1.142 51 W HN -0.044 nan 8.180 nan 0.000 0.512 52 V N 0.447 120.532 119.914 0.285 0.000 2.287 52 V HA -0.351 3.764 4.120 -0.008 0.000 0.248 52 V C 2.430 178.593 176.094 0.116 0.000 1.053 52 V CA 1.863 64.228 62.300 0.108 0.000 1.027 52 V CB -0.798 30.893 31.823 -0.220 0.000 0.646 52 V HN 0.048 nan 8.190 nan 0.000 0.447 53 M N -0.868 118.789 119.600 0.095 0.000 2.175 53 M HA -0.136 4.340 4.480 -0.008 0.000 0.264 53 M C 2.213 178.552 176.300 0.065 0.000 1.063 53 M CA 1.722 57.073 55.300 0.085 0.000 1.119 53 M CB -1.554 31.095 32.600 0.081 0.000 1.377 53 M HN 0.551 nan 8.290 nan 0.000 0.415 54 H N -0.422 118.618 119.070 -0.048 0.000 2.321 54 H HA -0.190 4.361 4.556 -0.008 0.000 0.300 54 H C 1.759 176.970 175.328 -0.194 0.000 1.087 54 H CA 1.971 57.920 56.048 -0.166 0.000 1.319 54 H CB -0.076 29.508 29.762 -0.297 0.000 1.379 54 H HN 0.264 nan 8.280 nan 0.000 0.501 55 Y N 0.533 120.872 120.300 0.066 0.000 2.220 55 Y HA 0.006 4.552 4.550 -0.007 0.000 0.291 55 Y C 3.020 178.872 175.900 -0.079 0.000 1.129 55 Y CA 1.015 59.100 58.100 -0.026 0.000 1.161 55 Y CB -0.790 37.697 38.460 0.046 0.000 0.997 55 Y HN 0.315 nan 8.280 nan 0.000 0.522 56 A N -0.330 122.540 122.820 0.083 0.000 1.933 56 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 56 A C 2.197 179.694 177.584 -0.145 0.000 1.175 56 A CA 2.284 54.302 52.037 -0.031 0.000 0.628 56 A CB -1.171 17.809 19.000 -0.032 0.000 0.814 56 A HN 0.485 nan 8.150 nan 0.000 0.444 57 T N -3.788 110.689 114.554 -0.127 0.000 3.081 57 T HA 0.026 4.371 4.350 -0.008 0.000 0.250 57 T C 1.410 176.031 174.700 -0.131 0.000 1.100 57 T CA 1.340 63.354 62.100 -0.142 0.000 1.038 57 T CB -0.361 68.461 68.868 -0.077 0.000 0.962 57 T HN 0.524 nan 8.240 nan 0.000 0.516 58 T N -1.248 113.212 114.554 -0.157 0.000 3.014 58 T HA 0.290 4.635 4.350 -0.008 0.000 0.250 58 T C 1.512 176.172 174.700 -0.066 0.000 1.060 58 T CA 0.114 62.128 62.100 -0.144 0.000 1.040 58 T CB 0.072 68.778 68.868 -0.270 0.000 0.971 58 T HN 0.241 nan 8.240 nan 0.000 0.497 59 V N -0.275 119.612 119.914 -0.044 0.000 3.539 59 V HA 0.434 4.549 4.120 -0.008 0.000 0.262 59 V C 1.807 177.895 176.094 -0.011 0.000 1.381 59 V CA 0.075 62.372 62.300 -0.005 0.000 1.060 59 V CB 0.356 32.199 31.823 0.034 0.000 0.842 59 V HN 0.340 nan 8.190 nan 0.000 0.445 60 L N -0.319 120.863 121.223 -0.069 0.000 2.588 60 L HA 0.551 4.886 4.340 -0.008 0.000 0.194 60 L C 1.288 177.998 176.870 -0.268 0.000 1.070 60 L CA 0.899 55.696 54.840 -0.071 0.000 0.852 60 L CB 0.118 42.159 42.059 -0.031 0.000 1.199 60 L HN 0.174 nan 8.230 nan 0.000 0.486 61 A N -0.297 122.167 122.820 -0.593 0.000 3.047 61 A HA 0.354 4.669 4.320 -0.008 0.000 0.337 61 A C 0.531 177.982 177.584 -0.221 0.000 1.143 61 A CA -0.400 51.104 52.037 -0.888 0.000 0.905 61 A CB 0.589 18.435 19.000 -1.923 0.000 1.088 61 A HN 0.172 nan 8.150 nan 0.000 0.488 62 Q N 0.819 120.593 119.800 -0.043 0.000 2.133 62 Q HA -0.145 4.191 4.340 -0.008 0.000 0.208 62 Q C 1.740 177.801 176.000 0.101 0.000 0.991 62 Q CA 2.294 58.115 55.803 0.030 0.000 0.867 62 Q CB -0.138 28.626 28.738 0.043 0.000 0.911 62 Q HN 0.727 nan 8.270 nan 0.000 0.417 63 G N -1.891 107.047 108.800 0.229 0.000 3.518 63 G HA2 0.265 4.220 3.960 -0.008 0.000 0.273 63 G HA3 0.265 4.220 3.960 -0.008 0.000 0.273 63 G C -0.940 173.968 174.900 0.014 0.000 1.199 63 G CA -0.426 44.739 45.100 0.109 0.000 0.899 63 G HN 0.026 nan 8.290 nan 0.000 0.533 64 W N -0.204 121.042 121.300 -0.089 0.000 2.850 64 W HA 0.714 5.369 4.660 -0.008 0.000 0.349 64 W C 0.255 176.742 176.519 -0.054 0.000 1.133 64 W CA -0.556 56.747 57.345 -0.070 0.000 1.117 64 W CB 1.323 30.701 29.460 -0.137 0.000 1.442 64 W HN 0.097 nan 8.180 nan 0.000 0.575 65 T N -2.147 112.554 114.554 0.245 0.000 2.792 65 T HA 0.487 4.832 4.350 -0.008 0.000 0.303 65 T C -1.147 173.695 174.700 0.236 0.000 1.310 65 T CA -0.953 61.262 62.100 0.192 0.000 1.007 65 T CB 1.420 70.372 68.868 0.141 0.000 1.335 65 T HN 0.292 nan 8.240 nan 0.000 0.504 66 F N 1.361 121.362 119.950 0.085 0.000 2.602 66 F HA 0.423 4.945 4.527 -0.008 0.000 0.367 66 F C 0.724 176.579 175.800 0.091 0.000 1.126 66 F CA -0.318 57.735 58.000 0.088 0.000 1.321 66 F CB 0.690 39.730 39.000 0.066 0.000 1.094 66 F HN 0.616 nan 8.300 nan 0.000 0.594 67 L N 3.820 124.685 121.223 -0.596 0.000 2.666 67 L HA 0.419 4.754 4.340 -0.008 0.000 0.184 67 L C -0.083 176.319 176.870 -0.780 0.000 1.092 67 L CA 1.167 55.770 54.840 -0.396 0.000 0.857 67 L CB -0.025 41.932 42.059 -0.169 0.000 1.281 67 L HN 0.720 nan 8.230 nan 0.000 0.489 68 S N -0.281 114.794 115.700 -1.041 0.000 2.587 68 S HA 0.531 4.996 4.470 -0.008 0.000 0.269 68 S C -0.956 173.394 174.600 -0.417 0.000 1.154 68 S CA -0.666 57.118 58.200 -0.694 0.000 0.824 68 S CB 0.914 63.988 63.200 -0.211 0.000 1.118 68 S HN 0.336 nan 8.310 nan 0.000 0.462 69 I N 0.244 120.808 120.570 -0.011 0.000 2.291 69 I HA 0.485 4.650 4.170 -0.008 0.000 0.290 69 I C 1.046 177.206 176.117 0.071 0.000 1.050 69 I CA -0.202 61.182 61.300 0.140 0.000 1.245 69 I CB 0.147 38.308 38.000 0.268 0.000 1.405 69 I HN 1.138 nan 8.210 nan 0.000 0.478 70 E N 5.826 126.051 120.200 0.041 0.000 2.106 70 E HA -0.142 4.203 4.350 -0.008 0.000 0.192 70 E C -0.385 176.228 176.600 0.022 0.000 0.984 70 E CA 1.146 57.557 56.400 0.019 0.000 0.806 70 E CB 0.338 30.040 29.700 0.003 0.000 0.750 70 E HN 0.943 nan 8.360 nan 0.000 0.458 71 N N -1.022 117.695 118.700 0.028 0.000 2.846 71 N HA 0.269 5.004 4.740 -0.008 0.000 0.248 71 N C -1.451 174.046 175.510 -0.021 0.000 1.097 71 N CA -0.506 52.545 53.050 0.002 0.000 1.013 71 N CB 0.575 39.044 38.487 -0.030 0.000 1.686 71 N HN -0.033 nan 8.380 nan 0.000 0.520 72 I N -0.154 120.396 120.570 -0.034 0.000 2.785 72 I HA 0.571 4.737 4.170 -0.008 0.000 0.302 72 I C -0.720 175.254 176.117 -0.238 0.000 1.069 72 I CA -0.866 60.358 61.300 -0.127 0.000 1.045 72 I CB 2.489 40.443 38.000 -0.077 0.000 1.236 72 I HN 0.595 nan 8.210 nan 0.000 0.429 73 K N 4.323 124.473 120.400 -0.417 0.000 2.656 73 K HA 0.435 4.750 4.320 -0.008 0.000 0.253 73 K C -2.060 174.301 176.600 -0.398 0.000 1.002 73 K CA -0.436 55.669 56.287 -0.302 0.000 0.880 73 K CB 1.251 33.655 32.500 -0.160 0.000 1.232 73 K HN 0.367 nan 8.250 nan 0.000 0.456 74 F N 4.124 124.105 119.950 0.052 0.000 2.371 74 F HA 0.276 4.798 4.527 -0.008 0.000 0.363 74 F C 1.355 177.172 175.800 0.029 0.000 1.122 74 F CA -0.284 57.742 58.000 0.042 0.000 1.129 74 F CB 1.707 40.717 39.000 0.018 0.000 1.173 74 F HN 0.518 nan 8.300 nan 0.000 0.489 75 Q N 1.081 120.972 119.800 0.152 0.000 2.349 75 Q HA 0.092 4.427 4.340 -0.008 0.000 0.209 75 Q C 0.102 176.159 176.000 0.096 0.000 0.920 75 Q CA 0.362 56.224 55.803 0.099 0.000 0.901 75 Q CB 0.541 29.315 28.738 0.061 0.000 1.021 75 Q HN 0.524 nan 8.270 nan 0.000 0.519 76 Q N 0.501 120.367 119.800 0.110 0.000 2.289 76 Q HA 0.351 4.686 4.340 -0.008 0.000 0.270 76 Q C -2.704 173.339 176.000 0.072 0.000 1.038 76 Q CA -2.175 53.674 55.803 0.078 0.000 0.812 76 Q CB 2.447 31.224 28.738 0.065 0.000 1.300 76 Q HN -0.134 nan 8.270 nan 0.000 0.427 77 P HA 0.225 nan 4.420 nan 0.000 0.271 77 P C -0.806 176.498 177.300 0.007 0.000 1.218 77 P CA 0.028 63.133 63.100 0.008 0.000 0.780 77 P CB 0.590 32.288 31.700 -0.003 0.000 0.901 78 I N 3.031 123.594 120.570 -0.012 0.000 2.328 78 I HA 0.236 4.401 4.170 -0.008 0.000 0.287 78 I C 0.231 176.358 176.117 0.016 0.000 1.012 78 I CA -0.528 60.773 61.300 0.001 0.000 1.195 78 I CB 0.443 38.422 38.000 -0.036 0.000 1.350 78 I HN 0.086 nan 8.210 nan 0.000 0.464 79 L N 7.330 128.540 121.223 -0.022 0.000 2.416 79 L HA 0.489 4.825 4.340 -0.008 0.000 0.262 79 L C -2.279 174.451 176.870 -0.233 0.000 1.093 79 L CA -2.010 52.758 54.840 -0.119 0.000 0.801 79 L CB 0.343 42.338 42.059 -0.108 0.000 1.191 79 L HN 0.230 nan 8.230 nan 0.000 0.459 80 P HA 0.095 nan 4.420 nan 0.000 0.268 80 P C 0.551 177.702 177.300 -0.247 0.000 1.204 80 P CA 0.573 63.236 63.100 -0.729 0.000 0.768 80 P CB 0.736 31.800 31.700 -1.059 0.000 0.842 81 G N 0.917 109.665 108.800 -0.086 0.000 2.157 81 G HA2 -0.193 3.763 3.960 -0.008 0.000 0.248 81 G HA3 -0.193 3.763 3.960 -0.008 0.000 0.248 81 G C 0.160 175.063 174.900 0.004 0.000 0.979 81 G CA -0.239 44.846 45.100 -0.025 0.000 0.650 81 G HN 0.446 nan 8.290 nan 0.000 0.529 82 K N 0.816 121.230 120.400 0.024 0.000 2.118 82 K HA 0.601 4.916 4.320 -0.008 0.000 0.264 82 K C 0.200 176.843 176.600 0.071 0.000 1.000 82 K CA -0.128 56.184 56.287 0.042 0.000 0.929 82 K CB 1.022 33.550 32.500 0.046 0.000 1.021 82 K HN 0.114 nan 8.250 nan 0.000 0.463 83 T N 2.709 117.300 114.554 0.061 0.000 2.795 83 T HA 0.528 4.874 4.350 -0.008 0.000 0.282 83 T C 0.053 174.805 174.700 0.086 0.000 0.980 83 T CA -0.596 61.543 62.100 0.064 0.000 1.012 83 T CB 0.509 69.400 68.868 0.040 0.000 0.936 83 T HN 0.226 nan 8.240 nan 0.000 0.457 84 L N 2.479 123.769 121.223 0.111 0.000 2.354 84 L HA 0.641 4.976 4.340 -0.008 0.000 0.269 84 L C 0.164 177.099 176.870 0.109 0.000 1.005 84 L CA -1.124 53.809 54.840 0.156 0.000 0.819 84 L CB 2.198 44.428 42.059 0.285 0.000 1.311 84 L HN 0.369 nan 8.230 nan 0.000 0.423 85 R N 2.192 122.753 120.500 0.103 0.000 2.338 85 R HA 0.602 4.937 4.340 -0.008 0.000 0.317 85 R C -1.619 174.696 176.300 0.025 0.000 0.968 85 R CA -0.745 55.372 56.100 0.029 0.000 0.849 85 R CB 1.575 31.887 30.300 0.020 0.000 1.128 85 R HN 0.468 nan 8.270 nan 0.000 0.448 86 L N 5.487 126.668 121.223 -0.070 0.000 2.319 86 L HA 0.403 4.738 4.340 -0.008 0.000 0.281 86 L C -1.509 175.276 176.870 -0.142 0.000 1.005 86 L CA -0.514 54.213 54.840 -0.188 0.000 0.828 86 L CB 1.934 43.836 42.059 -0.261 0.000 1.227 86 L HN 0.332 nan 8.230 nan 0.000 0.415 87 V N 6.361 126.217 119.914 -0.097 0.000 2.384 87 V HA 0.514 4.629 4.120 -0.008 0.000 0.287 87 V C -0.574 175.520 176.094 0.000 0.000 1.020 87 V CA -0.525 61.752 62.300 -0.039 0.000 0.850 87 V CB 1.499 33.315 31.823 -0.011 0.000 0.987 87 V HN 0.504 nan 8.190 nan 0.000 0.436 88 L N 6.470 127.704 121.223 0.019 0.000 2.333 88 L HA 0.625 4.960 4.340 -0.008 0.000 0.280 88 L C -0.387 176.532 176.870 0.082 0.000 1.004 88 L CA -0.149 54.735 54.840 0.072 0.000 0.820 88 L CB 1.601 43.701 42.059 0.068 0.000 1.247 88 L HN 0.477 nan 8.230 nan 0.000 0.416 89 I N 2.318 122.952 120.570 0.107 0.000 2.418 89 I HA 0.292 4.457 4.170 -0.008 0.000 0.287 89 I C -1.390 174.842 176.117 0.192 0.000 1.008 89 I CA -0.519 60.844 61.300 0.104 0.000 1.104 89 I CB 1.785 39.813 38.000 0.048 0.000 1.264 89 I HN 0.599 nan 8.210 nan 0.000 0.438 90 W N 7.222 128.501 121.300 -0.036 0.000 2.471 90 W HA 0.379 5.035 4.660 -0.007 0.000 0.318 90 W C -0.827 175.667 176.519 -0.042 0.000 1.034 90 W CA -0.833 56.478 57.345 -0.057 0.000 1.224 90 W CB 0.786 30.178 29.460 -0.113 0.000 1.335 90 W HN 0.439 nan 8.180 nan 0.000 0.452 91 H N 5.076 123.771 119.070 -0.625 0.000 2.700 91 H HA 0.439 4.990 4.556 -0.008 0.000 0.269 91 H C 1.093 175.751 175.328 -1.118 0.000 1.222 91 H CA 0.258 55.895 56.048 -0.686 0.000 1.254 91 H CB 1.092 30.655 29.762 -0.331 0.000 1.413 91 H HN 0.650 nan 8.280 nan 0.000 0.507 92 A N 3.491 125.450 122.820 -1.435 0.000 2.076 92 A HA -0.143 4.172 4.320 -0.008 0.000 0.220 92 A C 2.276 179.569 177.584 -0.485 0.000 1.160 92 A CA 1.484 52.678 52.037 -1.405 0.000 0.653 92 A CB -0.645 17.586 19.000 -1.281 0.000 0.801 92 A HN 0.852 nan 8.150 nan 0.000 0.455 93 G N 0.119 108.762 108.800 -0.262 0.000 2.575 93 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.215 93 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.215 93 G C 1.447 176.161 174.900 -0.311 0.000 1.262 93 G CA 0.888 45.860 45.100 -0.213 0.000 0.807 93 G HN 0.567 nan 8.290 nan 0.000 0.567 94 K N 0.682 120.720 120.400 -0.604 0.000 2.555 94 K HA 0.075 4.390 4.320 -0.008 0.000 0.193 94 K C 0.627 177.109 176.600 -0.197 0.000 1.032 94 K CA 0.282 56.338 56.287 -0.385 0.000 1.004 94 K CB 0.075 32.291 32.500 -0.474 0.000 0.804 94 K HN 0.393 nan 8.250 nan 0.000 0.496 95 Q N 0.235 119.913 119.800 -0.203 0.000 2.457 95 Q HA -0.165 4.170 4.340 -0.008 0.000 0.283 95 Q C -1.004 175.036 176.000 0.067 0.000 1.234 95 Q CA 0.269 56.060 55.803 -0.021 0.000 0.877 95 Q CB -1.663 27.201 28.738 0.210 0.000 1.250 95 Q HN 0.128 nan 8.270 nan 0.000 0.481 96 S N 0.605 116.298 115.700 -0.011 0.000 2.454 96 S HA 0.600 5.065 4.470 -0.008 0.000 0.306 96 S C -0.675 174.055 174.600 0.217 0.000 1.100 96 S CA -0.800 57.447 58.200 0.078 0.000 1.087 96 S CB 1.664 64.863 63.200 -0.002 0.000 1.019 96 S HN 0.323 nan 8.310 nan 0.000 0.480 97 L N 4.042 125.417 121.223 0.254 0.000 2.305 97 L HA 0.561 4.896 4.340 -0.008 0.000 0.284 97 L C -0.627 176.365 176.870 0.204 0.000 1.013 97 L CA -0.008 55.007 54.840 0.293 0.000 0.819 97 L CB 0.982 43.180 42.059 0.230 0.000 1.227 97 L HN 0.554 nan 8.230 nan 0.000 0.417 98 T N 6.538 121.186 114.554 0.158 0.000 2.824 98 T HA 0.614 4.960 4.350 -0.008 0.000 0.280 98 T C -0.514 174.251 174.700 0.108 0.000 0.995 98 T CA -0.132 62.001 62.100 0.055 0.000 1.009 98 T CB 0.774 69.641 68.868 -0.003 0.000 0.955 98 T HN 0.461 nan 8.240 nan 0.000 0.452 99 F N 0.393 120.348 119.950 0.008 0.000 2.603 99 F HA 0.888 5.411 4.527 -0.008 0.000 0.317 99 F C -0.427 175.343 175.800 -0.050 0.000 1.066 99 F CA -1.235 56.743 58.000 -0.037 0.000 0.941 99 F CB 1.681 40.659 39.000 -0.037 0.000 1.291 99 F HN 0.444 nan 8.300 nan 0.000 0.472 100 S N 1.497 117.287 115.700 0.151 0.000 2.603 100 S HA 0.571 5.036 4.470 -0.008 0.000 0.274 100 S C -2.230 172.420 174.600 0.084 0.000 1.168 100 S CA -0.395 57.857 58.200 0.086 0.000 0.963 100 S CB 0.470 63.667 63.200 -0.005 0.000 1.078 100 S HN 0.628 nan 8.310 nan 0.000 0.477 101 Y N 2.607 123.038 120.300 0.218 0.000 2.341 101 Y HA 0.612 5.157 4.550 -0.008 0.000 0.337 101 Y C 0.585 176.553 175.900 0.114 0.000 1.014 101 Y CA -0.238 57.966 58.100 0.173 0.000 1.111 101 Y CB 2.037 40.614 38.460 0.196 0.000 1.194 101 Y HN 0.695 nan 8.280 nan 0.000 0.462 102 S N 3.310 119.163 115.700 0.254 0.000 2.541 102 S HA 0.712 5.177 4.470 -0.008 0.000 0.280 102 S C -1.096 173.591 174.600 0.145 0.000 1.112 102 S CA -0.864 57.433 58.200 0.161 0.000 0.925 102 S CB 1.115 64.375 63.200 0.100 0.000 1.067 102 S HN 0.530 nan 8.310 nan 0.000 0.479 103 I N 2.950 123.587 120.570 0.111 0.000 2.342 103 I HA 0.273 4.439 4.170 -0.008 0.000 0.291 103 I C -0.862 175.294 176.117 0.064 0.000 1.010 103 I CA -0.895 60.458 61.300 0.089 0.000 1.308 103 I CB 1.051 39.093 38.000 0.071 0.000 1.400 103 I HN 0.416 nan 8.210 nan 0.000 0.488 104 L N 7.143 128.400 121.223 0.057 0.000 2.265 104 L HA 0.497 4.832 4.340 -0.008 0.000 0.289 104 L C -0.132 176.758 176.870 0.033 0.000 1.033 104 L CA -0.299 54.566 54.840 0.042 0.000 0.814 104 L CB 0.462 42.543 42.059 0.037 0.000 1.203 104 L HN 0.623 nan 8.230 nan 0.000 0.423 105 E N 1.477 121.693 120.200 0.027 0.000 2.278 105 E HA 0.544 4.889 4.350 -0.008 0.000 0.272 105 E C 0.366 176.976 176.600 0.017 0.000 0.890 105 E CA -0.294 56.118 56.400 0.021 0.000 0.770 105 E CB 2.412 32.123 29.700 0.019 0.000 1.212 105 E HN 0.710 nan 8.360 nan 0.000 0.415 106 G N 3.660 112.469 108.800 0.014 0.000 2.634 106 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.309 106 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.309 106 G C 0.309 175.218 174.900 0.014 0.000 1.265 106 G CA 0.857 45.965 45.100 0.013 0.000 0.998 106 G HN 0.674 nan 8.290 nan 0.000 0.551 107 D N 0.899 121.307 120.400 0.013 0.000 2.349 107 D HA 0.347 4.983 4.640 -0.008 0.000 0.214 107 D C 1.440 177.750 176.300 0.016 0.000 1.063 107 D CA 1.074 55.082 54.000 0.014 0.000 0.847 107 D CB 0.353 41.160 40.800 0.012 0.000 0.933 107 D HN 0.681 nan 8.370 nan 0.000 0.513 108 T N -1.425 113.140 114.554 0.018 0.000 2.902 108 T HA 0.445 4.790 4.350 -0.008 0.000 0.280 108 T C -0.143 174.572 174.700 0.026 0.000 0.992 108 T CA -0.807 61.305 62.100 0.020 0.000 1.015 108 T CB 1.943 70.823 68.868 0.020 0.000 1.044 108 T HN -0.009 nan 8.240 nan 0.000 0.520 109 E N 1.156 121.373 120.200 0.028 0.000 2.448 109 E HA 0.305 4.650 4.350 -0.008 0.000 0.288 109 E C -0.911 175.712 176.600 0.039 0.000 0.936 109 E CA -0.673 55.749 56.400 0.036 0.000 0.809 109 E CB 0.960 30.680 29.700 0.034 0.000 1.408 109 E HN 0.665 nan 8.360 nan 0.000 0.393 110 R N 1.734 122.261 120.500 0.045 0.000 2.486 110 R HA 0.423 4.758 4.340 -0.008 0.000 0.286 110 R C -0.388 175.950 176.300 0.064 0.000 0.999 110 R CA -0.676 55.452 56.100 0.047 0.000 0.993 110 R CB 1.679 32.005 30.300 0.044 0.000 1.084 110 R HN 0.331 nan 8.270 nan 0.000 0.487 111 T N 1.475 116.066 114.554 0.060 0.000 2.851 111 T HA 0.178 4.523 4.350 -0.008 0.000 0.298 111 T C 0.935 175.693 174.700 0.096 0.000 0.977 111 T CA -0.187 61.960 62.100 0.079 0.000 1.126 111 T CB 1.556 70.454 68.868 0.051 0.000 0.916 111 T HN 0.760 nan 8.240 nan 0.000 0.529 112 A N 3.144 126.050 122.820 0.143 0.000 1.993 112 A HA 0.481 4.796 4.320 -0.008 0.000 0.207 112 A C 1.028 178.716 177.584 0.174 0.000 1.224 112 A CA 0.341 52.466 52.037 0.145 0.000 0.749 112 A CB 0.181 19.266 19.000 0.142 0.000 0.884 112 A HN 0.900 nan 8.150 nan 0.000 0.467 113 S N -1.470 114.359 115.700 0.215 0.000 2.578 113 S HA 0.629 5.095 4.470 -0.008 0.000 0.272 113 S C -0.748 173.968 174.600 0.193 0.000 1.145 113 S CA 0.185 58.484 58.200 0.165 0.000 0.835 113 S CB 1.138 64.475 63.200 0.228 0.000 1.104 113 S HN 1.389 nan 8.310 nan 0.000 0.458 114 S N -0.086 115.574 115.700 -0.068 0.000 2.615 114 S HA 1.017 5.482 4.470 -0.008 0.000 0.269 114 S C -0.164 173.902 174.600 -0.890 0.000 1.161 114 S CA -0.437 57.479 58.200 -0.472 0.000 0.817 114 S CB 0.962 63.985 63.200 -0.294 0.000 1.131 114 S HN 2.398 nan 8.310 nan 0.000 0.467 115 G N -0.015 107.900 108.800 -1.475 0.000 2.356 115 G HA2 0.516 4.471 3.960 -0.008 0.000 0.294 115 G HA3 0.516 4.471 3.960 -0.008 0.000 0.294 115 G C -2.283 172.267 174.900 -0.584 0.000 1.423 115 G CA -0.835 43.751 45.100 -0.857 0.000 0.806 115 G HN 0.796 nan 8.290 nan 0.000 0.527 116 K N -0.082 120.219 120.400 -0.164 0.000 2.345 116 K HA 0.781 5.096 4.320 -0.008 0.000 0.255 116 K C -0.976 175.683 176.600 0.098 0.000 0.934 116 K CA -0.782 55.493 56.287 -0.020 0.000 0.801 116 K CB 1.463 33.941 32.500 -0.037 0.000 1.137 116 K HN 0.430 nan 8.250 nan 0.000 0.424 117 I N 3.481 124.144 120.570 0.154 0.000 2.569 117 I HA 0.365 4.530 4.170 -0.008 0.000 0.296 117 I C -0.462 175.695 176.117 0.066 0.000 1.028 117 I CA -1.199 60.183 61.300 0.138 0.000 1.082 117 I CB 1.979 40.129 38.000 0.250 0.000 1.264 117 I HN 0.408 nan 8.210 nan 0.000 0.429 118 K N 6.406 126.785 120.400 -0.035 0.000 2.156 118 K HA 0.670 4.985 4.320 -0.008 0.000 0.271 118 K C -0.821 175.762 176.600 -0.029 0.000 0.995 118 K CA -0.502 55.776 56.287 -0.014 0.000 0.890 118 K CB 1.876 34.347 32.500 -0.048 0.000 1.073 118 K HN 0.485 nan 8.250 nan 0.000 0.454 119 L N 0.883 122.186 121.223 0.133 0.000 2.303 119 L HA 0.596 4.931 4.340 -0.008 0.000 0.266 119 L C 0.059 177.180 176.870 0.419 0.000 1.011 119 L CA -0.871 54.110 54.840 0.236 0.000 0.818 119 L CB 2.220 44.447 42.059 0.280 0.000 1.326 119 L HN 0.524 nan 8.230 nan 0.000 0.435 120 T N -0.079 114.708 114.554 0.389 0.000 2.903 120 T HA 0.407 4.752 4.350 -0.008 0.000 0.299 120 T C -2.716 171.936 174.700 -0.080 0.000 1.093 120 T CA -1.334 60.892 62.100 0.211 0.000 1.002 120 T CB 2.300 71.205 68.868 0.061 0.000 1.127 120 T HN 0.234 nan 8.240 nan 0.000 0.488 121 P HA 0.167 nan 4.420 nan 0.000 0.267 121 P C -0.487 176.607 177.300 -0.342 0.000 1.200 121 P CA -0.146 62.480 63.100 -0.791 0.000 0.772 121 P CB 0.270 31.562 31.700 -0.681 0.000 0.855 122 I N 4.639 125.036 120.570 -0.287 0.000 2.379 122 I HA 0.091 4.256 4.170 -0.008 0.000 0.290 122 I C 1.001 177.051 176.117 -0.112 0.000 1.063 122 I CA 0.210 61.431 61.300 -0.130 0.000 1.351 122 I CB -0.458 37.493 38.000 -0.081 0.000 1.410 122 I HN 0.545 nan 8.210 nan 0.000 0.505 123 M N 2.675 122.230 119.600 -0.076 0.000 2.818 123 M HA -0.215 4.261 4.480 -0.008 0.000 0.204 123 M C 0.706 176.960 176.300 -0.077 0.000 0.552 123 M CA 0.936 56.200 55.300 -0.059 0.000 0.687 123 M CB -2.316 30.255 32.600 -0.048 0.000 2.512 123 M HN 0.822 nan 8.290 nan 0.000 0.563 124 E N 0.000 120.137 120.200 -0.105 0.000 2.725 124 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 124 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 124 E CB 0.000 29.617 29.700 -0.139 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440