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 3azu_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSQPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL 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 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 Q N -0.712 119.079 119.800 -0.015 0.000 1.473 2 Q HA -0.300 4.040 4.340 0.000 0.000 0.398 2 Q C 0.382 176.383 176.000 0.001 0.000 0.949 2 Q CA 1.724 57.516 55.803 -0.019 0.000 0.671 2 Q CB -1.726 26.978 28.738 -0.056 0.000 4.486 2 Q HN 1.497 nan 8.270 nan 0.000 0.628 3 c N 2.015 120.580 118.600 -0.058 0.000 2.293 3 c HA 0.663 5.233 4.570 0.000 0.000 0.380 3 c C -0.014 173.732 174.090 -0.573 0.000 1.343 3 c CA 0.159 56.453 56.329 -0.060 0.000 1.754 3 c CB -2.189 40.301 42.510 -0.033 0.000 2.265 3 c HN 0.613 nan 8.230 nan 0.000 0.579 4 S N -1.130 114.186 115.700 -0.639 0.000 2.588 4 S HA 0.793 5.263 4.470 0.000 0.000 0.269 4 S C -1.320 172.939 174.600 -0.568 0.000 1.157 4 S CA -0.658 56.999 58.200 -0.905 0.000 0.824 4 S CB 1.772 64.654 63.200 -0.531 0.000 1.126 4 S HN 0.180 nan 8.310 nan 0.000 0.464 5 V N 0.259 119.860 119.914 -0.522 0.000 3.120 5 V HA 0.629 4.749 4.120 0.000 0.000 0.303 5 V C -2.188 173.729 176.094 -0.294 0.000 1.238 5 V CA -0.630 61.503 62.300 -0.277 0.000 1.008 5 V CB 2.388 34.135 31.823 -0.127 0.000 1.064 5 V HN 1.071 nan 8.190 nan 0.000 0.434 6 D N 4.843 125.118 120.400 -0.208 0.000 2.381 6 D HA 0.641 5.282 4.640 0.000 0.000 0.235 6 D C -0.548 175.649 176.300 -0.172 0.000 1.068 6 D CA 0.072 53.959 54.000 -0.188 0.000 0.832 6 D CB 1.549 42.272 40.800 -0.130 0.000 1.101 6 D HN 0.486 nan 8.370 nan 0.000 0.515 7 I N 2.376 122.818 120.570 -0.214 0.000 2.603 7 I HA 0.400 4.571 4.170 0.000 0.000 0.300 7 I C -0.503 175.576 176.117 -0.063 0.000 1.017 7 I CA -0.880 60.301 61.300 -0.199 0.000 1.098 7 I CB 1.770 39.514 38.000 -0.426 0.000 1.279 7 I HN 0.311 nan 8.210 nan 0.000 0.437 8 Q N 3.798 123.630 119.800 0.052 0.000 2.284 8 Q HA 0.612 4.953 4.340 0.000 0.000 0.269 8 Q C -1.112 175.033 176.000 0.242 0.000 1.026 8 Q CA -0.960 54.922 55.803 0.131 0.000 0.831 8 Q CB 2.192 30.974 28.738 0.073 0.000 1.322 8 Q HN 0.726 nan 8.270 nan 0.000 0.419 9 G N 2.099 111.033 108.800 0.223 0.000 2.400 9 G HA2 0.540 4.500 3.960 0.000 0.000 0.301 9 G HA3 0.540 4.500 3.960 0.000 0.000 0.301 9 G C -0.620 174.282 174.900 0.003 0.000 1.154 9 G CA -0.331 44.719 45.100 -0.083 0.000 0.852 9 G HN 0.793 nan 8.290 nan 0.000 0.511 10 N N -0.623 118.046 118.700 -0.051 0.000 2.761 10 N HA 0.234 4.974 4.740 0.000 0.000 0.283 10 N C 0.010 175.606 175.510 0.143 0.000 1.377 10 N CA -0.933 52.172 53.050 0.092 0.000 0.791 10 N CB 0.831 39.342 38.487 0.040 0.000 1.540 10 N HN 0.177 nan 8.380 nan 0.000 0.539 11 D N -0.478 119.968 120.400 0.076 0.000 2.354 11 D HA -0.100 4.540 4.640 0.000 0.000 0.216 11 D C 0.532 176.833 176.300 0.001 0.000 0.970 11 D CA 1.085 55.106 54.000 0.034 0.000 0.905 11 D CB 0.062 40.872 40.800 0.017 0.000 0.903 11 D HN 0.506 nan 8.370 nan 0.000 0.508 12 Q N -0.466 119.328 119.800 -0.009 0.000 2.280 12 Q HA 0.129 4.470 4.340 0.000 0.000 0.202 12 Q C 0.712 176.662 176.000 -0.084 0.000 0.903 12 Q CA -0.272 55.510 55.803 -0.036 0.000 0.948 12 Q CB 0.301 29.025 28.738 -0.023 0.000 1.058 12 Q HN 0.283 nan 8.270 nan 0.000 0.493 13 M N 0.809 120.341 119.600 -0.113 0.000 2.360 13 M HA -0.268 4.212 4.480 0.000 0.000 0.202 13 M C -1.416 174.715 176.300 -0.281 0.000 0.390 13 M CA 0.833 55.978 55.300 -0.259 0.000 0.470 13 M CB -0.701 31.683 32.600 -0.361 0.000 1.637 13 M HN 0.176 nan 8.290 nan 0.000 0.885 14 Q N -0.067 119.590 119.800 -0.238 0.000 2.423 14 Q HA 0.626 4.966 4.340 0.000 0.000 0.278 14 Q C -1.203 174.721 176.000 -0.126 0.000 1.097 14 Q CA -0.815 54.890 55.803 -0.164 0.000 0.809 14 Q CB 1.824 30.535 28.738 -0.046 0.000 1.391 14 Q HN 0.282 nan 8.270 nan 0.000 0.428 15 F N 1.995 121.928 119.950 -0.027 0.000 2.379 15 F HA 0.153 4.681 4.527 0.001 0.000 0.332 15 F C 1.509 177.346 175.800 0.062 0.000 1.096 15 F CA -1.062 56.963 58.000 0.041 0.000 1.105 15 F CB 0.822 39.942 39.000 0.200 0.000 1.189 15 F HN 0.584 nan 8.300 nan 0.000 0.515 16 N N -0.212 118.648 118.700 0.267 0.000 2.550 16 N HA -0.085 4.655 4.740 0.000 0.000 0.186 16 N C 0.188 175.785 175.510 0.145 0.000 1.110 16 N CA 0.507 53.646 53.050 0.149 0.000 0.912 16 N CB 0.085 38.624 38.487 0.087 0.000 0.968 16 N HN 0.504 nan 8.380 nan 0.000 0.448 17 T N -0.792 113.883 114.554 0.201 0.000 2.923 17 T HA 0.433 4.783 4.350 0.000 0.000 0.311 17 T C -1.078 173.857 174.700 0.391 0.000 1.183 17 T CA -0.730 61.496 62.100 0.211 0.000 1.020 17 T CB 1.070 70.010 68.868 0.119 0.000 1.165 17 T HN 0.081 nan 8.240 nan 0.000 0.482 18 N N 1.195 120.093 118.700 0.330 0.000 2.194 18 N HA 0.560 5.300 4.740 0.000 0.000 0.231 18 N C -0.856 174.794 175.510 0.232 0.000 1.247 18 N CA -0.250 52.962 53.050 0.270 0.000 0.884 18 N CB 1.529 40.093 38.487 0.128 0.000 1.146 18 N HN 0.714 nan 8.380 nan 0.000 0.516 19 A N 0.745 123.768 122.820 0.339 0.000 2.465 19 A HA 0.639 4.959 4.320 0.000 0.000 0.292 19 A C -1.376 176.381 177.584 0.288 0.000 1.041 19 A CA -0.421 51.786 52.037 0.284 0.000 0.718 19 A CB 0.929 20.022 19.000 0.155 0.000 1.266 19 A HN 0.085 nan 8.150 nan 0.000 0.403 20 I N 1.405 122.159 120.570 0.307 0.000 2.569 20 I HA 0.595 4.765 4.170 0.000 0.000 0.296 20 I C -0.453 175.726 176.117 0.103 0.000 1.028 20 I CA -0.534 60.879 61.300 0.188 0.000 1.082 20 I CB 2.850 40.965 38.000 0.191 0.000 1.264 20 I HN 0.597 nan 8.210 nan 0.000 0.429 21 T N 4.449 119.021 114.554 0.029 0.000 2.881 21 T HA 0.418 4.768 4.350 0.000 0.000 0.291 21 T C -0.558 174.067 174.700 -0.125 0.000 0.990 21 T CA -0.464 61.627 62.100 -0.015 0.000 0.976 21 T CB 1.892 70.775 68.868 0.025 0.000 0.970 21 T HN 0.142 nan 8.240 nan 0.000 0.438 22 V N 3.184 122.959 119.914 -0.231 0.000 2.370 22 V HA 0.306 4.427 4.120 0.000 0.000 0.279 22 V C 0.201 176.210 176.094 -0.141 0.000 1.029 22 V CA -0.768 61.293 62.300 -0.398 0.000 0.870 22 V CB 1.463 32.920 31.823 -0.610 0.000 0.984 22 V HN 0.870 nan 8.190 nan 0.000 0.451 23 D N 3.782 124.148 120.400 -0.056 0.000 2.382 23 D HA 0.117 4.757 4.640 0.000 0.000 0.245 23 D C 1.204 177.495 176.300 -0.014 0.000 1.120 23 D CA 0.060 54.052 54.000 -0.013 0.000 0.890 23 D CB 1.027 41.836 40.800 0.016 0.000 1.201 23 D HN 0.451 nan 8.370 nan 0.000 0.433 24 K N 1.015 121.412 120.400 -0.004 0.000 2.218 24 K HA -0.110 4.210 4.320 0.000 0.000 0.205 24 K C 1.325 177.927 176.600 0.003 0.000 1.046 24 K CA 1.163 57.451 56.287 0.001 0.000 0.933 24 K CB 0.017 32.522 32.500 0.009 0.000 0.728 24 K HN 0.360 nan 8.250 nan 0.000 0.454 25 S N 0.252 115.954 115.700 0.005 0.000 2.660 25 S HA 0.017 4.487 4.470 0.000 0.000 0.223 25 S C 0.533 175.136 174.600 0.004 0.000 0.963 25 S CA -0.062 58.140 58.200 0.004 0.000 0.932 25 S CB -0.233 62.970 63.200 0.005 0.000 0.775 25 S HN 0.210 nan 8.310 nan 0.000 0.531 26 c N 2.478 121.083 118.600 0.007 0.000 2.369 26 c HA 0.405 4.975 4.570 0.000 0.000 0.358 26 c C 1.741 175.826 174.090 -0.008 0.000 1.274 26 c CA -0.725 55.610 56.329 0.009 0.000 1.935 26 c CB 1.074 43.617 42.510 0.054 0.000 2.431 26 c HN 0.414 nan 8.230 nan 0.000 0.545 27 K N 1.595 121.984 120.400 -0.018 0.000 2.186 27 K HA 0.048 4.368 4.320 0.000 0.000 0.202 27 K C 0.532 177.109 176.600 -0.038 0.000 1.052 27 K CA 1.590 57.865 56.287 -0.020 0.000 0.965 27 K CB 0.157 32.645 32.500 -0.019 0.000 0.746 27 K HN 0.846 nan 8.250 nan 0.000 0.457 28 Q N -1.435 118.326 119.800 -0.064 0.000 2.484 28 Q HA 0.416 4.756 4.340 0.000 0.000 0.285 28 Q C -1.547 174.358 176.000 -0.158 0.000 1.097 28 Q CA -1.042 54.684 55.803 -0.128 0.000 0.802 28 Q CB 2.017 30.682 28.738 -0.122 0.000 1.444 28 Q HN 0.032 nan 8.270 nan 0.000 0.429 29 F N 0.100 119.694 119.950 -0.593 0.000 2.569 29 F HA 0.519 5.046 4.527 0.000 0.000 0.312 29 F C -1.136 174.299 175.800 -0.609 0.000 1.109 29 F CA -0.235 57.385 58.000 -0.633 0.000 0.919 29 F CB 2.274 40.764 39.000 -0.851 0.000 1.211 29 F HN 0.373 nan 8.300 nan 0.000 0.446 30 T N 4.755 118.769 114.554 -0.900 0.000 2.829 30 T HA 0.612 4.962 4.350 0.000 0.000 0.280 30 T C -1.211 173.065 174.700 -0.707 0.000 0.999 30 T CA -0.606 61.135 62.100 -0.599 0.000 0.983 30 T CB 1.726 70.333 68.868 -0.436 0.000 0.968 30 T HN 0.329 nan 8.240 nan 0.000 0.446 31 V N 4.640 124.245 119.914 -0.516 0.000 2.378 31 V HA 0.393 4.513 4.120 0.000 0.000 0.288 31 V C -0.480 175.346 176.094 -0.446 0.000 1.016 31 V CA -1.011 60.917 62.300 -0.620 0.000 0.840 31 V CB 1.351 32.531 31.823 -1.072 0.000 0.994 31 V HN 0.792 nan 8.190 nan 0.000 0.431 32 N N 4.894 123.374 118.700 -0.367 0.000 2.437 32 N HA 0.436 5.176 4.740 0.000 0.000 0.259 32 N C -0.843 174.541 175.510 -0.210 0.000 0.983 32 N CA -0.460 52.446 53.050 -0.240 0.000 0.937 32 N CB 2.556 40.928 38.487 -0.191 0.000 1.122 32 N HN 0.454 nan 8.380 nan 0.000 0.499 33 L N 1.291 122.428 121.223 -0.143 0.000 2.307 33 L HA 0.502 4.842 4.340 0.000 0.000 0.282 33 L C 0.091 176.962 176.870 0.001 0.000 1.051 33 L CA 0.022 54.828 54.840 -0.058 0.000 0.804 33 L CB 1.481 43.555 42.059 0.026 0.000 1.197 33 L HN 0.416 nan 8.230 nan 0.000 0.431 34 S N 2.760 118.481 115.700 0.034 0.000 2.595 34 S HA 0.564 5.035 4.470 0.000 0.000 0.281 34 S C -1.420 173.236 174.600 0.094 0.000 1.117 34 S CA -0.546 57.681 58.200 0.044 0.000 0.873 34 S CB 1.442 64.650 63.200 0.014 0.000 1.108 34 S HN 0.671 nan 8.310 nan 0.000 0.477 35 Q N 2.835 122.692 119.800 0.094 0.000 2.490 35 Q HA 0.344 4.684 4.340 0.000 0.000 0.255 35 Q C -2.235 173.814 176.000 0.082 0.000 0.997 35 Q CA -1.910 53.969 55.803 0.127 0.000 0.709 35 Q CB 1.825 30.650 28.738 0.145 0.000 1.255 35 Q HN 0.513 nan 8.270 nan 0.000 0.486 36 P HA 0.028 nan 4.420 nan 0.000 0.241 36 P C 0.616 177.941 177.300 0.041 0.000 1.191 36 P CA 0.319 63.447 63.100 0.047 0.000 0.771 36 P CB 0.526 32.250 31.700 0.040 0.000 0.929 37 G N 1.438 110.269 108.800 0.051 0.000 2.510 37 G HA2 0.158 4.118 3.960 0.000 0.000 0.280 37 G HA3 0.158 4.118 3.960 0.000 0.000 0.280 37 G C 0.219 175.135 174.900 0.027 0.000 1.386 37 G CA -0.574 44.548 45.100 0.037 0.000 1.047 37 G HN 0.275 nan 8.290 nan 0.000 0.527 38 N N -0.544 118.167 118.700 0.018 0.000 2.599 38 N HA 0.194 4.935 4.740 0.000 0.000 0.309 38 N C -0.883 174.631 175.510 0.006 0.000 1.743 38 N CA -0.194 52.863 53.050 0.012 0.000 0.918 38 N CB 0.714 39.208 38.487 0.012 0.000 1.339 38 N HN 0.166 nan 8.380 nan 0.000 0.493 39 L N 1.192 122.414 121.223 -0.003 0.000 2.365 39 L HA 0.574 4.914 4.340 0.000 0.000 0.273 39 L C -2.251 174.604 176.870 -0.025 0.000 1.000 39 L CA -2.147 52.684 54.840 -0.015 0.000 0.819 39 L CB 2.618 44.658 42.059 -0.031 0.000 1.284 39 L HN -0.022 nan 8.230 nan 0.000 0.418 40 P HA 0.021 nan 4.420 nan 0.000 0.269 40 P C -0.229 177.062 177.300 -0.015 0.000 1.215 40 P CA -0.421 62.679 63.100 -0.001 0.000 0.780 40 P CB 0.702 32.413 31.700 0.019 0.000 0.898 41 K N 2.387 122.793 120.400 0.009 0.000 2.280 41 K HA -0.213 4.107 4.320 0.000 0.000 0.202 41 K C 1.339 178.016 176.600 0.128 0.000 1.047 41 K CA 2.080 58.378 56.287 0.018 0.000 0.942 41 K CB -0.725 31.813 32.500 0.063 0.000 0.739 41 K HN 0.413 nan 8.250 nan 0.000 0.457 42 N N 0.291 119.080 118.700 0.149 0.000 2.331 42 N HA -0.129 4.611 4.740 0.000 0.000 0.180 42 N C 1.345 177.050 175.510 0.324 0.000 1.019 42 N CA 1.043 54.244 53.050 0.252 0.000 0.881 42 N CB 0.084 38.657 38.487 0.143 0.000 0.972 42 N HN 0.053 nan 8.380 nan 0.000 0.435 43 V N -0.745 119.254 119.914 0.141 0.000 2.575 43 V HA 0.190 4.310 4.120 0.000 0.000 0.242 43 V C 1.091 177.109 176.094 -0.127 0.000 1.045 43 V CA 0.999 63.361 62.300 0.104 0.000 1.065 43 V CB -0.114 31.733 31.823 0.042 0.000 0.717 43 V HN 0.414 nan 8.190 nan 0.000 0.467 44 M N 0.714 120.102 119.600 -0.354 0.000 3.181 44 M HA 0.494 4.974 4.480 0.000 0.000 0.422 44 M C 0.319 176.099 176.300 -0.868 0.000 1.481 44 M CA -0.491 54.462 55.300 -0.578 0.000 0.783 44 M CB 0.230 32.667 32.600 -0.271 0.000 1.437 44 M HN 0.138 nan 8.290 nan 0.000 0.505 45 G N 0.701 108.975 108.800 -0.876 0.000 2.398 45 G HA2 0.388 4.348 3.960 0.000 0.000 0.246 45 G HA3 0.388 4.348 3.960 0.000 0.000 0.246 45 G C -0.707 173.925 174.900 -0.447 0.000 1.289 45 G CA -0.067 44.772 45.100 -0.435 0.000 0.869 45 G HN 0.566 nan 8.290 nan 0.000 0.543 46 H N 0.767 119.873 119.070 0.061 0.000 2.731 46 H HA 0.475 5.031 4.556 0.000 0.000 0.368 46 H C -0.063 175.407 175.328 0.235 0.000 1.168 46 H CA -0.700 55.433 56.048 0.142 0.000 1.181 46 H CB 2.456 32.293 29.762 0.125 0.000 1.743 46 H HN 0.709 nan 8.280 nan 0.000 0.547 47 N N -0.220 118.745 118.700 0.441 0.000 2.732 47 N HA 0.169 4.909 4.740 0.000 0.000 0.259 47 N C -1.816 174.014 175.510 0.533 0.000 1.402 47 N CA -0.971 52.328 53.050 0.416 0.000 0.829 47 N CB 1.663 40.351 38.487 0.334 0.000 1.495 47 N HN 0.647 nan 8.380 nan 0.000 0.511 48 W N 1.243 122.690 121.300 0.245 0.000 2.475 48 W HA 0.709 5.369 4.660 0.000 0.000 0.320 48 W C -1.853 174.690 176.519 0.039 0.000 1.022 48 W CA -0.531 56.918 57.345 0.174 0.000 1.240 48 W CB 1.108 30.578 29.460 0.016 0.000 1.328 48 W HN 0.385 nan 8.180 nan 0.000 0.439 49 V N 7.566 127.199 119.914 -0.467 0.000 2.604 49 V HA 0.507 4.627 4.120 0.000 0.000 0.305 49 V C -0.954 174.383 176.094 -1.263 0.000 1.043 49 V CA -1.076 60.823 62.300 -0.667 0.000 0.888 49 V CB 1.485 32.929 31.823 -0.632 0.000 0.995 49 V HN 0.436 nan 8.190 nan 0.000 0.429 50 L N 4.803 125.475 121.223 -0.918 0.000 2.333 50 L HA 0.891 5.231 4.340 0.000 0.000 0.280 50 L C 0.047 176.756 176.870 -0.269 0.000 1.004 50 L CA 0.549 54.954 54.840 -0.725 0.000 0.820 50 L CB 1.765 43.370 42.059 -0.757 0.000 1.247 50 L HN 0.927 nan 8.230 nan 0.000 0.416 51 S N 0.986 116.698 115.700 0.020 0.000 2.794 51 S HA 0.731 5.202 4.470 0.000 0.000 0.299 51 S C -0.318 174.436 174.600 0.258 0.000 1.179 51 S CA -0.237 58.065 58.200 0.171 0.000 0.838 51 S CB 0.980 64.335 63.200 0.259 0.000 1.206 51 S HN 0.784 nan 8.310 nan 0.000 0.523 52 T N -1.092 113.581 114.554 0.198 0.000 2.860 52 T HA 0.558 4.909 4.350 0.000 0.000 0.299 52 T C 1.575 176.295 174.700 0.033 0.000 1.045 52 T CA -0.237 61.907 62.100 0.073 0.000 1.071 52 T CB 0.440 69.303 68.868 -0.008 0.000 0.985 52 T HN 1.182 nan 8.240 nan 0.000 0.537 53 A N 1.571 124.364 122.820 -0.044 0.000 1.978 53 A HA 0.109 4.429 4.320 0.000 0.000 0.220 53 A C 2.602 180.149 177.584 -0.062 0.000 1.170 53 A CA 1.745 53.753 52.037 -0.048 0.000 0.636 53 A CB -1.449 17.506 19.000 -0.074 0.000 0.810 53 A HN 1.200 nan 8.150 nan 0.000 0.448 54 A N -0.292 122.492 122.820 -0.060 0.000 1.930 54 A HA -0.131 4.189 4.320 0.000 0.000 0.217 54 A C 1.560 179.115 177.584 -0.047 0.000 1.175 54 A CA 1.695 53.700 52.037 -0.054 0.000 0.627 54 A CB -0.359 18.613 19.000 -0.047 0.000 0.815 54 A HN 0.428 nan 8.150 nan 0.000 0.443 55 D N -1.107 119.278 120.400 -0.025 0.000 2.340 55 D HA 0.040 4.680 4.640 0.000 0.000 0.220 55 D C 1.595 177.858 176.300 -0.061 0.000 1.039 55 D CA 0.183 54.173 54.000 -0.017 0.000 0.866 55 D CB -0.064 40.755 40.800 0.031 0.000 0.913 55 D HN 0.520 nan 8.370 nan 0.000 0.523 56 M N 0.461 119.980 119.600 -0.135 0.000 2.065 56 M HA -0.241 4.239 4.480 0.000 0.000 0.259 56 M C 2.141 178.190 176.300 -0.419 0.000 1.069 56 M CA 1.601 56.663 55.300 -0.397 0.000 1.110 56 M CB 0.041 32.386 32.600 -0.425 0.000 1.328 56 M HN -0.108 nan 8.290 nan 0.000 0.405 57 Q N -0.280 119.367 119.800 -0.254 0.000 2.124 57 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 57 Q C 1.793 177.713 176.000 -0.133 0.000 0.977 57 Q CA 1.965 57.655 55.803 -0.190 0.000 0.850 57 Q CB -0.457 28.203 28.738 -0.129 0.000 0.901 57 Q HN 0.684 nan 8.270 nan 0.000 0.429 58 G N 0.520 109.263 108.800 -0.095 0.000 2.433 58 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 58 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 58 G C 1.538 176.417 174.900 -0.036 0.000 1.186 58 G CA 1.085 46.153 45.100 -0.052 0.000 0.779 58 G HN 0.287 nan 8.290 nan 0.000 0.543 59 V N 0.552 120.450 119.914 -0.026 0.000 2.287 59 V HA -0.185 3.935 4.120 0.000 0.000 0.248 59 V C 3.058 179.173 176.094 0.035 0.000 1.053 59 V CA 1.594 63.920 62.300 0.043 0.000 1.027 59 V CB -0.532 31.390 31.823 0.166 0.000 0.646 59 V HN 0.238 nan 8.190 nan 0.000 0.447 60 V N -0.161 119.714 119.914 -0.065 0.000 2.407 60 V HA -0.275 3.845 4.120 0.000 0.000 0.248 60 V C 2.542 178.616 176.094 -0.034 0.000 1.055 60 V CA 2.626 64.895 62.300 -0.052 0.000 1.049 60 V CB -0.966 30.745 31.823 -0.187 0.000 0.662 60 V HN 0.625 nan 8.190 nan 0.000 0.455 61 T N -0.313 114.212 114.554 -0.048 0.000 2.737 61 T HA -0.156 4.194 4.350 0.000 0.000 0.265 61 T C 1.567 176.259 174.700 -0.012 0.000 1.038 61 T CA 1.692 63.771 62.100 -0.035 0.000 1.144 61 T CB -0.350 68.494 68.868 -0.041 0.000 0.866 61 T HN 0.488 nan 8.240 nan 0.000 0.434 62 D N 0.656 121.054 120.400 -0.003 0.000 2.224 62 D HA 0.060 4.700 4.640 0.000 0.000 0.205 62 D C 2.193 178.511 176.300 0.029 0.000 0.965 62 D CA 0.810 54.815 54.000 0.009 0.000 0.852 62 D CB -0.560 40.244 40.800 0.007 0.000 0.947 62 D HN 0.444 nan 8.370 nan 0.000 0.494 63 G N 1.371 110.200 108.800 0.047 0.000 2.424 63 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 63 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 63 G C 1.557 176.545 174.900 0.145 0.000 1.202 63 G CA 0.878 46.032 45.100 0.091 0.000 0.793 63 G HN 0.348 nan 8.290 nan 0.000 0.534 64 M N 0.290 119.934 119.600 0.073 0.000 2.446 64 M HA 0.331 4.811 4.480 0.000 0.000 0.263 64 M C 2.273 178.639 176.300 0.111 0.000 1.066 64 M CA 1.522 56.840 55.300 0.032 0.000 1.087 64 M CB -0.121 32.385 32.600 -0.156 0.000 1.406 64 M HN 0.145 nan 8.290 nan 0.000 0.459 65 A N 0.111 122.972 122.820 0.069 0.000 2.169 65 A HA 0.129 4.449 4.320 0.000 0.000 0.212 65 A C 2.077 179.683 177.584 0.037 0.000 1.153 65 A CA 0.889 52.951 52.037 0.042 0.000 0.756 65 A CB -0.388 18.620 19.000 0.013 0.000 0.813 65 A HN 0.548 nan 8.150 nan 0.000 0.471 66 S N -0.697 115.030 115.700 0.046 0.000 2.527 66 S HA 0.401 4.871 4.470 0.000 0.000 0.222 66 S C 1.069 175.591 174.600 -0.129 0.000 0.985 66 S CA 0.637 58.820 58.200 -0.028 0.000 0.921 66 S CB -0.283 62.901 63.200 -0.026 0.000 0.772 66 S HN 1.605 nan 8.310 nan 0.000 0.529 67 G N 1.568 110.250 108.800 -0.196 0.000 2.733 67 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 67 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 67 G C 0.375 174.653 174.900 -1.037 0.000 1.373 67 G CA -0.301 44.521 45.100 -0.464 0.000 0.838 67 G HN 0.587 nan 8.290 nan 0.000 0.588 68 L N -1.532 119.020 121.223 -1.118 0.000 2.265 68 L HA 0.061 4.401 4.340 0.000 0.000 0.215 68 L C 2.391 179.041 176.870 -0.366 0.000 1.117 68 L CA 1.972 56.318 54.840 -0.825 0.000 0.782 68 L CB -0.575 41.299 42.059 -0.308 0.000 0.914 68 L HN 0.731 nan 8.230 nan 0.000 0.441 69 D N 1.321 121.556 120.400 -0.274 0.000 2.158 69 D HA -0.276 4.365 4.640 0.000 0.000 0.197 69 D C 1.076 177.298 176.300 -0.130 0.000 0.995 69 D CA 1.582 55.491 54.000 -0.151 0.000 0.846 69 D CB -0.239 40.492 40.800 -0.115 0.000 0.941 69 D HN 0.535 nan 8.370 nan 0.000 0.456 70 K N 0.222 120.515 120.400 -0.179 0.000 2.699 70 K HA 0.061 4.381 4.320 0.000 0.000 0.210 70 K C -0.579 175.953 176.600 -0.113 0.000 1.076 70 K CA -0.233 55.985 56.287 -0.115 0.000 1.109 70 K CB 0.706 33.149 32.500 -0.096 0.000 0.862 70 K HN -0.163 nan 8.250 nan 0.000 0.470 71 D N 0.147 120.462 120.400 -0.141 0.000 2.955 71 D HA -0.236 4.404 4.640 0.000 0.000 0.226 71 D C -0.795 175.540 176.300 0.059 0.000 1.178 71 D CA 1.068 55.048 54.000 -0.034 0.000 0.808 71 D CB -1.275 39.567 40.800 0.069 0.000 1.099 71 D HN 0.391 nan 8.370 nan 0.000 0.421 72 Y N -2.669 117.625 120.300 -0.009 0.000 3.389 72 Y HA -0.261 4.289 4.550 0.001 0.000 0.213 72 Y C 0.315 176.206 175.900 -0.015 0.000 1.272 72 Y CA 0.571 58.651 58.100 -0.033 0.000 1.444 72 Y CB -1.617 36.816 38.460 -0.046 0.000 1.445 72 Y HN 0.317 nan 8.280 nan 0.000 0.583 73 L N -0.030 121.225 121.223 0.052 0.000 2.455 73 L HA 0.353 4.693 4.340 0.000 0.000 0.264 73 L C 0.147 177.003 176.870 -0.025 0.000 0.968 73 L CA -1.217 53.624 54.840 0.001 0.000 0.827 73 L CB 2.195 44.186 42.059 -0.113 0.000 1.317 73 L HN 0.047 nan 8.230 nan 0.000 0.407 74 K N 5.216 125.609 120.400 -0.012 0.000 2.419 74 K HA 0.147 4.467 4.320 0.000 0.000 0.282 74 K C -2.111 174.473 176.600 -0.026 0.000 1.056 74 K CA -1.002 55.278 56.287 -0.013 0.000 1.035 74 K CB 0.543 33.042 32.500 -0.001 0.000 0.921 74 K HN 0.197 nan 8.250 nan 0.000 0.472 75 P HA -0.053 nan 4.420 nan 0.000 0.264 75 P C -0.659 176.643 177.300 0.004 0.000 1.183 75 P CA 0.546 63.642 63.100 -0.007 0.000 0.763 75 P CB 0.421 32.120 31.700 -0.001 0.000 0.807 76 D N -0.184 120.227 120.400 0.018 0.000 2.723 76 D HA -0.182 4.458 4.640 0.000 0.000 0.236 76 D C -0.315 175.998 176.300 0.022 0.000 1.138 76 D CA 0.753 54.770 54.000 0.028 0.000 0.676 76 D CB -1.059 39.757 40.800 0.026 0.000 1.069 76 D HN 0.340 nan 8.370 nan 0.000 0.430 77 D N -0.787 119.621 120.400 0.013 0.000 2.348 77 D HA 0.139 4.779 4.640 0.000 0.000 0.253 77 D C 1.176 177.493 176.300 0.029 0.000 1.161 77 D CA 0.468 54.477 54.000 0.015 0.000 0.876 77 D CB 0.959 41.762 40.800 0.005 0.000 1.160 77 D HN 0.235 nan 8.370 nan 0.000 0.459 78 S N 3.882 119.600 115.700 0.030 0.000 2.489 78 S HA -0.059 4.411 4.470 0.000 0.000 0.228 78 S C 1.586 176.210 174.600 0.041 0.000 0.995 78 S CA 0.258 58.479 58.200 0.036 0.000 0.934 78 S CB 0.091 63.309 63.200 0.030 0.000 0.771 78 S HN 0.509 nan 8.310 nan 0.000 0.522 79 R N 0.901 121.427 120.500 0.042 0.000 2.236 79 R HA 0.170 4.510 4.340 0.000 0.000 0.208 79 R C -0.192 176.146 176.300 0.063 0.000 1.036 79 R CA 0.276 56.408 56.100 0.053 0.000 1.001 79 R CB -0.232 30.100 30.300 0.053 0.000 0.896 79 R HN 0.249 nan 8.270 nan 0.000 0.464 80 V N 1.980 121.926 119.914 0.052 0.000 2.408 80 V HA 0.065 4.186 4.120 0.000 0.000 0.267 80 V C 1.381 177.492 176.094 0.029 0.000 1.047 80 V CA 0.076 62.400 62.300 0.039 0.000 0.937 80 V CB 1.260 33.103 31.823 0.034 0.000 0.999 80 V HN 0.200 nan 8.190 nan 0.000 0.472 81 I N 3.561 124.111 120.570 -0.033 0.000 2.584 81 I HA 0.216 4.387 4.170 0.000 0.000 0.255 81 I C 1.037 177.080 176.117 -0.124 0.000 1.145 81 I CA 1.046 62.295 61.300 -0.085 0.000 1.462 81 I CB 0.203 38.105 38.000 -0.165 0.000 1.102 81 I HN 0.728 nan 8.210 nan 0.000 0.433 82 A N -0.040 122.705 122.820 -0.125 0.000 2.597 82 A HA 0.660 4.980 4.320 0.000 0.000 0.292 82 A C -1.395 176.255 177.584 0.110 0.000 1.057 82 A CA -0.489 51.518 52.037 -0.051 0.000 0.674 82 A CB 0.931 19.774 19.000 -0.262 0.000 1.278 82 A HN 0.454 nan 8.150 nan 0.000 0.416 83 H N -1.685 117.459 119.070 0.124 0.000 3.037 83 H HA 0.774 5.331 4.556 0.000 0.000 0.336 83 H C -0.214 175.243 175.328 0.214 0.000 1.323 83 H CA -0.182 55.969 56.048 0.172 0.000 1.159 83 H CB 0.789 30.591 29.762 0.067 0.000 1.882 83 H HN 0.973 nan 8.280 nan 0.000 0.535 84 T N -1.032 113.715 114.554 0.322 0.000 2.880 84 T HA 0.476 4.826 4.350 0.000 0.000 0.279 84 T C 0.162 175.027 174.700 0.274 0.000 0.990 84 T CA -1.134 61.082 62.100 0.194 0.000 0.938 84 T CB 1.111 70.103 68.868 0.207 0.000 1.206 84 T HN 0.644 nan 8.240 nan 0.000 0.573 85 K N -0.466 120.048 120.400 0.189 0.000 2.117 85 K HA 0.505 4.825 4.320 0.000 0.000 0.240 85 K C -0.556 176.167 176.600 0.205 0.000 1.031 85 K CA -0.846 55.559 56.287 0.197 0.000 0.909 85 K CB 0.386 32.959 32.500 0.123 0.000 1.097 85 K HN 0.404 nan 8.250 nan 0.000 0.492 86 L N 2.863 124.197 121.223 0.185 0.000 2.281 86 L HA 0.339 4.679 4.340 0.000 0.000 0.285 86 L C -0.580 176.382 176.870 0.153 0.000 1.074 86 L CA 0.117 55.078 54.840 0.202 0.000 0.817 86 L CB 0.169 42.355 42.059 0.211 0.000 1.168 86 L HN 0.460 nan 8.230 nan 0.000 0.434 87 I N 1.595 122.255 120.570 0.151 0.000 2.797 87 I HA 0.953 5.124 4.170 0.000 0.000 0.307 87 I C 0.259 176.420 176.117 0.073 0.000 1.033 87 I CA -0.718 60.647 61.300 0.107 0.000 1.071 87 I CB 1.872 39.938 38.000 0.110 0.000 1.255 87 I HN 0.592 nan 8.210 nan 0.000 0.445 88 G N 1.337 110.166 108.800 0.049 0.000 2.887 88 G HA2 0.500 4.460 3.960 0.000 0.000 0.277 88 G HA3 0.500 4.460 3.960 0.000 0.000 0.277 88 G C -0.659 174.259 174.900 0.030 0.000 1.346 88 G CA -0.723 44.387 45.100 0.017 0.000 1.058 88 G HN 0.890 nan 8.290 nan 0.000 0.535 89 S N -1.011 114.700 115.700 0.017 0.000 2.626 89 S HA 0.343 4.813 4.470 0.000 0.000 0.303 89 S C 1.479 176.096 174.600 0.028 0.000 1.256 89 S CA 0.623 58.839 58.200 0.026 0.000 1.069 89 S CB 0.521 63.730 63.200 0.016 0.000 0.807 89 S HN 2.447 nan 8.310 nan 0.000 0.500 90 G N 1.905 110.725 108.800 0.032 0.000 2.179 90 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 90 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 90 G C -0.170 174.746 174.900 0.027 0.000 0.977 90 G CA 0.438 45.554 45.100 0.026 0.000 0.641 90 G HN 0.787 nan 8.290 nan 0.000 0.533 91 E N -0.080 120.142 120.200 0.036 0.000 2.280 91 E HA 0.742 5.092 4.350 0.000 0.000 0.261 91 E C 0.107 176.730 176.600 0.040 0.000 1.088 91 E CA -0.424 55.998 56.400 0.036 0.000 0.915 91 E CB 0.921 30.647 29.700 0.044 0.000 1.141 91 E HN 0.287 nan 8.360 nan 0.000 0.433 92 K N 0.659 121.077 120.400 0.030 0.000 2.527 92 K HA 0.415 4.735 4.320 0.000 0.000 0.260 92 K C -1.709 174.900 176.600 0.016 0.000 0.937 92 K CA -0.720 55.579 56.287 0.020 0.000 0.826 92 K CB 2.102 34.601 32.500 -0.000 0.000 1.359 92 K HN 0.366 nan 8.250 nan 0.000 0.434 93 D N -0.047 120.358 120.400 0.009 0.000 2.661 93 D HA 0.456 5.096 4.640 0.000 0.000 0.228 93 D C -1.518 174.759 176.300 -0.039 0.000 1.210 93 D CA -0.252 53.748 54.000 -0.000 0.000 0.826 93 D CB 2.068 42.889 40.800 0.034 0.000 1.542 93 D HN 0.337 nan 8.370 nan 0.000 0.447 94 S N 0.541 116.207 115.700 -0.057 0.000 2.542 94 S HA 0.718 5.188 4.470 0.000 0.000 0.293 94 S C -1.342 173.208 174.600 -0.084 0.000 1.089 94 S CA -0.751 57.388 58.200 -0.103 0.000 0.961 94 S CB 1.893 65.025 63.200 -0.113 0.000 1.062 94 S HN 0.389 nan 8.310 nan 0.000 0.483 95 V N 2.401 122.254 119.914 -0.101 0.000 2.656 95 V HA 0.756 4.876 4.120 0.000 0.000 0.307 95 V C -0.996 175.092 176.094 -0.010 0.000 1.051 95 V CA -0.068 62.217 62.300 -0.025 0.000 0.893 95 V CB 2.195 34.044 31.823 0.044 0.000 0.999 95 V HN 0.941 nan 8.190 nan 0.000 0.426 96 T N 7.489 122.059 114.554 0.027 0.000 2.824 96 T HA 0.743 5.093 4.350 0.000 0.000 0.282 96 T C -0.931 173.851 174.700 0.137 0.000 0.993 96 T CA -0.113 61.975 62.100 -0.021 0.000 0.967 96 T CB 1.011 69.825 68.868 -0.091 0.000 0.960 96 T HN 0.644 nan 8.240 nan 0.000 0.441 97 F N -0.443 119.521 119.950 0.023 0.000 2.620 97 F HA 0.695 5.222 4.527 0.000 0.000 0.320 97 F C -0.499 175.327 175.800 0.044 0.000 1.069 97 F CA -1.570 56.455 58.000 0.041 0.000 0.953 97 F CB 0.910 39.953 39.000 0.072 0.000 1.322 97 F HN 0.256 nan 8.300 nan 0.000 0.479 98 D N 1.270 121.775 120.400 0.175 0.000 2.225 98 D HA 0.207 4.847 4.640 0.000 0.000 0.248 98 D C 1.049 177.417 176.300 0.114 0.000 1.096 98 D CA -0.257 53.785 54.000 0.070 0.000 0.863 98 D CB 2.732 43.571 40.800 0.065 0.000 1.156 98 D HN 0.449 nan 8.370 nan 0.000 0.450 99 V N 2.430 122.358 119.914 0.025 0.000 2.720 99 V HA -0.248 3.873 4.120 0.000 0.000 0.256 99 V C 2.278 178.404 176.094 0.052 0.000 1.082 99 V CA 1.727 64.045 62.300 0.029 0.000 1.101 99 V CB -0.612 31.198 31.823 -0.021 0.000 0.693 99 V HN 0.573 nan 8.190 nan 0.000 0.479 100 S N 0.059 115.790 115.700 0.052 0.000 2.465 100 S HA -0.173 4.297 4.470 0.000 0.000 0.241 100 S C 1.582 176.220 174.600 0.064 0.000 1.000 100 S CA 0.872 59.103 58.200 0.051 0.000 0.964 100 S CB -0.320 62.907 63.200 0.044 0.000 0.763 100 S HN 0.548 nan 8.310 nan 0.000 0.512 101 K N 1.015 121.464 120.400 0.083 0.000 2.444 101 K HA 0.334 4.654 4.320 0.000 0.000 0.193 101 K C 0.041 176.670 176.600 0.049 0.000 1.024 101 K CA 0.137 56.470 56.287 0.076 0.000 1.077 101 K CB -0.251 32.305 32.500 0.093 0.000 0.833 101 K HN 0.458 nan 8.250 nan 0.000 0.517 102 L N 1.658 122.904 121.223 0.039 0.000 2.365 102 L HA 0.376 4.716 4.340 0.000 0.000 0.273 102 L C -0.184 176.764 176.870 0.130 0.000 1.000 102 L CA -0.994 53.855 54.840 0.015 0.000 0.819 102 L CB 1.924 43.895 42.059 -0.147 0.000 1.284 102 L HN -0.052 nan 8.230 nan 0.000 0.418 103 K N 1.371 121.922 120.400 0.252 0.000 2.207 103 K HA 0.445 4.765 4.320 0.000 0.000 0.255 103 K C -0.631 176.081 176.600 0.187 0.000 0.941 103 K CA -0.794 55.597 56.287 0.172 0.000 0.825 103 K CB 2.602 35.180 32.500 0.130 0.000 1.119 103 K HN 0.517 nan 8.250 nan 0.000 0.430 104 E N 1.234 121.502 120.200 0.114 0.000 2.344 104 E HA 0.126 4.476 4.350 0.000 0.000 0.270 104 E C 0.334 176.970 176.600 0.060 0.000 1.021 104 E CA 0.929 57.381 56.400 0.088 0.000 0.887 104 E CB 0.231 29.965 29.700 0.057 0.000 0.997 104 E HN 0.935 nan 8.360 nan 0.000 0.429 105 G N 3.852 112.678 108.800 0.044 0.000 2.218 105 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 105 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 105 G C 0.196 175.077 174.900 -0.032 0.000 0.994 105 G CA 0.181 45.286 45.100 0.009 0.000 0.637 105 G HN 0.592 nan 8.290 nan 0.000 0.505 106 E N 0.318 120.483 120.200 -0.059 0.000 2.227 106 E HA 0.636 4.986 4.350 0.000 0.000 0.268 106 E C -0.293 176.077 176.600 -0.384 0.000 0.990 106 E CA -0.701 55.559 56.400 -0.233 0.000 0.856 106 E CB 0.932 30.456 29.700 -0.294 0.000 1.159 106 E HN 0.219 nan 8.360 nan 0.000 0.401 107 Q N 2.531 122.059 119.800 -0.453 0.000 2.322 107 Q HA 0.261 4.601 4.340 0.000 0.000 0.265 107 Q C -1.672 174.017 176.000 -0.517 0.000 0.985 107 Q CA -0.597 54.999 55.803 -0.345 0.000 0.849 107 Q CB 0.825 29.467 28.738 -0.159 0.000 1.274 107 Q HN 0.495 nan 8.270 nan 0.000 0.449 108 Y N 1.650 121.970 120.300 0.033 0.000 2.567 108 Y HA 0.577 5.128 4.550 0.000 0.000 0.333 108 Y C 0.150 176.079 175.900 0.048 0.000 1.106 108 Y CA -0.953 57.170 58.100 0.040 0.000 1.157 108 Y CB 1.577 40.062 38.460 0.042 0.000 1.277 108 Y HN 0.445 nan 8.280 nan 0.000 0.490 109 M N 2.505 122.239 119.600 0.222 0.000 2.446 109 M HA 0.352 4.832 4.480 0.000 0.000 0.294 109 M C -1.328 175.069 176.300 0.162 0.000 1.158 109 M CA -0.922 54.471 55.300 0.155 0.000 0.899 109 M CB 1.884 34.576 32.600 0.154 0.000 1.687 109 M HN 0.638 nan 8.290 nan 0.000 0.455 110 F N 1.684 121.616 119.950 -0.030 0.000 2.492 110 F HA 0.977 5.504 4.527 0.000 0.000 0.327 110 F C -1.076 174.639 175.800 -0.142 0.000 1.079 110 F CA -1.143 56.550 58.000 -0.513 0.000 0.967 110 F CB 1.091 39.674 39.000 -0.694 0.000 1.169 110 F HN 0.506 nan 8.300 nan 0.000 0.472 111 F N 0.039 120.039 119.950 0.084 0.000 2.817 111 F HA 0.554 5.081 4.527 0.000 0.000 0.317 111 F C -1.616 174.369 175.800 0.309 0.000 1.168 111 F CA -1.969 56.170 58.000 0.232 0.000 0.911 111 F CB 0.527 39.557 39.000 0.050 0.000 1.337 111 F HN 0.828 nan 8.300 nan 0.000 0.464 112 C N 1.700 121.270 119.300 0.451 0.000 2.303 112 C HA 0.613 5.073 4.460 0.000 0.000 0.326 112 C C 1.334 176.544 174.990 0.366 0.000 1.285 112 C CA 0.583 59.813 59.018 0.354 0.000 1.675 112 C CB 0.315 28.189 27.740 0.223 0.000 2.289 112 C HN 1.016 nan 8.230 nan 0.000 0.512 113 T N 2.188 116.938 114.554 0.327 0.000 3.081 113 T HA 0.120 4.470 4.350 0.000 0.000 0.250 113 T C 0.368 175.093 174.700 0.042 0.000 1.100 113 T CA -0.132 62.109 62.100 0.234 0.000 1.038 113 T CB -0.301 68.720 68.868 0.256 0.000 0.962 113 T HN 0.634 nan 8.240 nan 0.000 0.516 114 F N 4.183 124.028 119.950 -0.175 0.000 2.602 114 F HA 0.295 4.822 4.527 -0.000 0.000 0.385 114 F C -2.273 173.153 175.800 -0.622 0.000 1.063 114 F CA -2.694 54.928 58.000 -0.630 0.000 1.233 114 F CB 0.106 38.711 39.000 -0.657 0.000 1.067 114 F HN -0.045 nan 8.300 nan 0.000 0.564 115 P HA -0.050 nan 4.420 nan 0.000 0.252 115 P C 0.566 177.863 177.300 -0.005 0.000 1.126 115 P CA 2.157 65.019 63.100 -0.397 0.000 0.777 115 P CB -0.309 31.050 31.700 -0.569 0.000 0.711 116 G N 2.498 111.321 108.800 0.039 0.000 2.284 116 G HA2 -0.351 3.609 3.960 0.000 0.000 0.247 116 G HA3 -0.351 3.609 3.960 0.000 0.000 0.247 116 G C 1.150 176.176 174.900 0.211 0.000 1.012 116 G CA 0.327 45.500 45.100 0.122 0.000 0.618 116 G HN 0.646 nan 8.290 nan 0.000 0.521 117 H N 1.233 120.348 119.070 0.075 0.000 2.421 117 H HA -0.061 4.495 4.556 0.000 0.000 0.298 117 H C 2.914 178.248 175.328 0.009 0.000 1.087 117 H CA 1.440 57.517 56.048 0.049 0.000 1.330 117 H CB 0.086 29.905 29.762 0.094 0.000 1.388 117 H HN 0.665 nan 8.280 nan 0.000 0.526 118 S N 0.804 116.593 115.700 0.147 0.000 2.469 118 S HA -0.082 4.389 4.470 0.000 0.000 0.238 118 S C 2.302 176.915 174.600 0.021 0.000 0.998 118 S CA 0.541 58.793 58.200 0.087 0.000 0.957 118 S CB -0.143 63.080 63.200 0.038 0.000 0.764 118 S HN 0.438 nan 8.310 nan 0.000 0.514 119 A N 1.981 124.808 122.820 0.012 0.000 1.902 119 A HA 0.112 4.432 4.320 0.000 0.000 0.217 119 A C 2.216 179.789 177.584 -0.018 0.000 1.181 119 A CA 1.525 53.555 52.037 -0.011 0.000 0.623 119 A CB -0.530 18.466 19.000 -0.006 0.000 0.818 119 A HN 0.582 nan 8.150 nan 0.000 0.443 120 L N -2.179 119.026 121.223 -0.030 0.000 2.500 120 L HA 0.245 4.586 4.340 0.000 0.000 0.219 120 L C 0.807 177.660 176.870 -0.029 0.000 1.057 120 L CA -0.002 54.816 54.840 -0.038 0.000 0.854 120 L CB -0.175 41.844 42.059 -0.067 0.000 1.078 120 L HN 0.240 nan 8.230 nan 0.000 0.480 121 M N 2.891 122.446 119.600 -0.074 0.000 3.176 121 M HA 0.217 4.698 4.480 0.000 0.000 0.284 121 M C -0.574 175.810 176.300 0.140 0.000 1.392 121 M CA 0.391 55.610 55.300 -0.135 0.000 1.520 121 M CB -0.326 31.958 32.600 -0.527 0.000 1.100 121 M HN 0.150 nan 8.290 nan 0.000 0.555 122 K N 0.090 120.585 120.400 0.158 0.000 2.522 122 K HA 0.984 5.304 4.320 0.000 0.000 0.275 122 K C -0.657 175.752 176.600 -0.318 0.000 1.006 122 K CA -1.177 55.117 56.287 0.012 0.000 0.890 122 K CB 2.244 34.739 32.500 -0.009 0.000 1.475 122 K HN 0.362 nan 8.250 nan 0.000 0.441 123 G N 0.055 108.400 108.800 -0.757 0.000 2.356 123 G HA2 0.387 4.347 3.960 0.000 0.000 0.294 123 G HA3 0.387 4.347 3.960 0.000 0.000 0.294 123 G C -1.426 173.102 174.900 -0.620 0.000 1.423 123 G CA -0.753 43.847 45.100 -0.832 0.000 0.806 123 G HN 0.697 nan 8.290 nan 0.000 0.527 124 T N -1.060 113.388 114.554 -0.178 0.000 2.909 124 T HA 0.696 5.047 4.350 0.000 0.000 0.286 124 T C -0.236 174.624 174.700 0.266 0.000 1.002 124 T CA -0.494 61.635 62.100 0.048 0.000 1.074 124 T CB 1.965 70.867 68.868 0.056 0.000 0.984 124 T HN 0.865 nan 8.240 nan 0.000 0.495 125 L N 2.169 123.562 121.223 0.284 0.000 2.436 125 L HA 0.712 5.052 4.340 0.000 0.000 0.268 125 L C -0.901 176.139 176.870 0.283 0.000 0.974 125 L CA -0.304 54.720 54.840 0.307 0.000 0.826 125 L CB 2.185 44.448 42.059 0.340 0.000 1.291 125 L HN 1.059 nan 8.230 nan 0.000 0.406 126 T N 2.349 117.016 114.554 0.188 0.000 2.916 126 T HA 0.478 4.828 4.350 0.000 0.000 0.305 126 T C -1.158 173.598 174.700 0.093 0.000 1.119 126 T CA -0.614 61.594 62.100 0.181 0.000 1.008 126 T CB 1.800 70.737 68.868 0.115 0.000 1.129 126 T HN 0.440 nan 8.240 nan 0.000 0.480 127 L N 2.411 123.701 121.223 0.112 0.000 2.257 127 L HA 0.648 4.989 4.340 0.000 0.000 0.290 127 L C -0.339 176.556 176.870 0.042 0.000 1.044 127 L CA 0.190 55.056 54.840 0.043 0.000 0.810 127 L CB -0.056 42.042 42.059 0.065 0.000 1.193 127 L HN 0.693 nan 8.230 nan 0.000 0.425 128 K N 0.000 120.410 120.400 0.016 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.512 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543