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 1dqi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 I N 1.711 122.262 120.570 -0.032 0.000 2.567 2 I HA -0.222 3.914 4.170 -0.058 0.000 0.257 2 I C 2.162 178.258 176.117 -0.037 0.000 1.184 2 I CA 2.272 63.554 61.300 -0.030 0.000 1.451 2 I CB 0.323 38.304 38.000 -0.031 0.000 1.089 2 I HN 0.942 nan 8.210 nan 0.000 0.441 3 S N 0.614 116.288 115.700 -0.043 0.000 2.442 3 S HA -0.254 4.181 4.470 -0.058 0.000 0.236 3 S C 1.738 176.309 174.600 -0.049 0.000 1.007 3 S CA 1.194 59.365 58.200 -0.048 0.000 0.965 3 S CB -0.697 62.475 63.200 -0.046 0.000 0.773 3 S HN 0.776 nan 8.310 nan 0.000 0.504 4 E N 1.673 121.848 120.200 -0.042 0.000 2.472 4 E HA -0.130 4.186 4.350 -0.058 0.000 0.200 4 E C 1.475 178.042 176.600 -0.054 0.000 1.046 4 E CA 1.357 57.732 56.400 -0.042 0.000 0.871 4 E CB -0.643 29.038 29.700 -0.031 0.000 0.806 4 E HN 0.777 nan 8.360 nan 0.000 0.533 5 T N -1.460 113.060 114.554 -0.058 0.000 3.054 5 T HA 0.294 4.609 4.350 -0.058 0.000 0.255 5 T C 0.705 175.331 174.700 -0.124 0.000 1.035 5 T CA -0.475 61.584 62.100 -0.068 0.000 0.941 5 T CB -0.178 68.673 68.868 -0.028 0.000 1.026 5 T HN 0.062 nan 8.240 nan 0.000 0.533 6 I N 2.287 122.780 120.570 -0.127 0.000 2.321 6 I HA 0.453 4.589 4.170 -0.058 0.000 0.291 6 I C 0.199 176.168 176.117 -0.247 0.000 0.998 6 I CA -1.005 60.190 61.300 -0.175 0.000 1.227 6 I CB 1.342 39.295 38.000 -0.078 0.000 1.368 6 I HN -0.059 nan 8.210 nan 0.000 0.466 7 R N 3.307 123.510 120.500 -0.495 0.000 2.486 7 R HA 0.373 4.678 4.340 -0.058 0.000 0.286 7 R C 0.635 176.835 176.300 -0.168 0.000 0.999 7 R CA -0.306 55.494 56.100 -0.501 0.000 0.993 7 R CB 1.506 31.113 30.300 -1.155 0.000 1.084 7 R HN 0.761 nan 8.270 nan 0.000 0.487 8 S N -0.636 115.075 115.700 0.017 0.000 2.666 8 S HA 0.219 4.655 4.470 -0.058 0.000 0.239 8 S C 0.428 175.159 174.600 0.218 0.000 1.031 8 S CA -0.390 57.902 58.200 0.153 0.000 1.015 8 S CB 1.135 64.393 63.200 0.098 0.000 0.981 8 S HN 0.663 nan 8.310 nan 0.000 0.547 9 G N 0.809 109.763 108.800 0.257 0.000 2.666 9 G HA2 0.545 4.470 3.960 -0.058 0.000 0.303 9 G HA3 0.545 4.470 3.960 -0.058 0.000 0.303 9 G C -1.443 173.696 174.900 0.398 0.000 1.412 9 G CA -0.475 44.780 45.100 0.259 0.000 0.979 9 G HN 0.058 nan 8.290 nan 0.000 0.507 10 D N 0.742 121.289 120.400 0.245 0.000 2.357 10 D HA 0.312 4.918 4.640 -0.058 0.000 0.242 10 D C 0.005 176.407 176.300 0.170 0.000 1.153 10 D CA 0.362 54.408 54.000 0.076 0.000 0.918 10 D CB 1.278 41.983 40.800 -0.158 0.000 1.181 10 D HN 0.485 nan 8.370 nan 0.000 0.435 11 W N 0.040 121.432 121.300 0.154 0.000 2.570 11 W HA 0.435 5.063 4.660 -0.054 0.000 0.337 11 W C -0.121 176.423 176.519 0.042 0.000 1.067 11 W CA -1.172 56.233 57.345 0.099 0.000 1.229 11 W CB 0.266 29.789 29.460 0.106 0.000 1.355 11 W HN -0.062 nan 8.180 nan 0.000 0.555 12 K N 2.064 122.649 120.400 0.308 0.000 2.447 12 K HA 0.348 4.633 4.320 -0.058 0.000 0.281 12 K C 0.850 177.603 176.600 0.256 0.000 1.031 12 K CA 1.294 57.687 56.287 0.177 0.000 1.019 12 K CB 0.384 32.961 32.500 0.128 0.000 0.918 12 K HN 1.058 nan 8.250 nan 0.000 0.476 13 G N 2.466 111.327 108.800 0.101 0.000 2.545 13 G HA2 -0.195 3.730 3.960 -0.058 0.000 0.195 13 G HA3 -0.195 3.730 3.960 -0.058 0.000 0.195 13 G C -0.155 174.739 174.900 -0.009 0.000 1.009 13 G CA -0.260 44.907 45.100 0.112 0.000 0.703 13 G HN 0.569 nan 8.290 nan 0.000 0.479 14 E N 0.503 120.570 120.200 -0.221 0.000 2.304 14 E HA 0.511 4.827 4.350 -0.058 0.000 0.277 14 E C -0.951 175.225 176.600 -0.706 0.000 0.898 14 E CA -0.829 55.300 56.400 -0.451 0.000 0.764 14 E CB 1.065 30.508 29.700 -0.427 0.000 1.216 14 E HN 0.011 nan 8.360 nan 0.000 0.419 15 K N 2.848 122.899 120.400 -0.581 0.000 2.248 15 K HA 0.251 4.537 4.320 -0.058 0.000 0.281 15 K C -0.280 175.865 176.600 -0.758 0.000 1.054 15 K CA -0.146 55.815 56.287 -0.543 0.000 0.903 15 K CB 1.048 33.359 32.500 -0.316 0.000 1.077 15 K HN 0.662 nan 8.250 nan 0.000 0.474 16 H N -0.466 118.142 119.070 -0.771 0.000 2.824 16 H HA 0.102 4.623 4.556 -0.058 0.000 0.238 16 H C 0.066 174.962 175.328 -0.720 0.000 0.931 16 H CA -0.154 55.230 56.048 -1.107 0.000 1.090 16 H CB 0.820 29.057 29.762 -2.541 0.000 1.433 16 H HN 0.167 nan 8.280 nan 0.000 0.437 17 V N 5.797 125.517 119.914 -0.323 0.000 2.509 17 V HA 0.003 4.089 4.120 -0.058 0.000 0.297 17 V C -2.036 174.060 176.094 0.003 0.000 1.014 17 V CA -0.946 61.360 62.300 0.010 0.000 1.127 17 V CB 0.303 32.173 31.823 0.078 0.000 0.925 17 V HN 0.170 nan 8.190 nan 0.000 0.480 18 P HA 0.159 nan 4.420 nan 0.000 0.276 18 P C -0.564 176.791 177.300 0.091 0.000 1.243 18 P CA -0.008 63.148 63.100 0.093 0.000 0.768 18 P CB 0.965 32.766 31.700 0.167 0.000 0.856 19 V N 6.029 125.982 119.914 0.065 0.000 2.432 19 V HA 0.254 4.339 4.120 -0.058 0.000 0.275 19 V C 0.765 176.914 176.094 0.091 0.000 1.043 19 V CA -0.405 61.932 62.300 0.062 0.000 0.925 19 V CB 0.695 32.535 31.823 0.029 0.000 0.985 19 V HN 0.377 nan 8.190 nan 0.000 0.466 20 I N 5.072 125.700 120.570 0.097 0.000 2.377 20 I HA 0.531 4.666 4.170 -0.058 0.000 0.293 20 I C 0.041 176.222 176.117 0.107 0.000 0.987 20 I CA -0.222 61.150 61.300 0.120 0.000 1.185 20 I CB 1.298 39.375 38.000 0.128 0.000 1.341 20 I HN 0.613 nan 8.210 nan 0.000 0.455 21 E N 5.604 125.873 120.200 0.115 0.000 2.340 21 E HA 0.573 4.888 4.350 -0.058 0.000 0.273 21 E C -1.691 174.985 176.600 0.126 0.000 0.891 21 E CA -0.828 55.606 56.400 0.057 0.000 0.757 21 E CB 2.853 32.570 29.700 0.028 0.000 1.231 21 E HN 0.529 nan 8.360 nan 0.000 0.439 22 Y N -0.966 119.332 120.300 -0.003 0.000 2.625 22 Y HA 0.643 5.198 4.550 0.010 0.000 0.338 22 Y C -1.321 174.571 175.900 -0.013 0.000 1.123 22 Y CA -1.127 56.957 58.100 -0.026 0.000 1.046 22 Y CB 1.677 40.101 38.460 -0.059 0.000 1.299 22 Y HN 0.457 nan 8.280 nan 0.000 0.464 23 E N 2.090 122.426 120.200 0.227 0.000 2.263 23 E HA 0.414 4.729 4.350 -0.058 0.000 0.268 23 E C -1.759 174.949 176.600 0.179 0.000 0.884 23 E CA -1.027 55.455 56.400 0.137 0.000 0.766 23 E CB 1.864 31.615 29.700 0.085 0.000 1.196 23 E HN 0.814 nan 8.360 nan 0.000 0.416 24 R N 3.131 123.731 120.500 0.166 0.000 2.255 24 R HA 0.216 4.521 4.340 -0.058 0.000 0.326 24 R C -0.797 175.541 176.300 0.063 0.000 0.986 24 R CA -0.213 55.950 56.100 0.106 0.000 0.847 24 R CB 1.015 31.383 30.300 0.114 0.000 1.111 24 R HN 0.399 nan 8.270 nan 0.000 0.452 25 E N 3.872 124.098 120.200 0.044 0.000 2.518 25 E HA 0.221 4.536 4.350 -0.058 0.000 0.240 25 E C -0.018 176.596 176.600 0.024 0.000 0.996 25 E CA 0.242 56.664 56.400 0.036 0.000 0.768 25 E CB 1.309 31.035 29.700 0.042 0.000 1.329 25 E HN 0.978 nan 8.360 nan 0.000 0.408 26 G N 4.529 113.342 108.800 0.021 0.000 2.557 26 G HA2 -0.392 3.534 3.960 -0.058 0.000 0.292 26 G HA3 -0.392 3.534 3.960 -0.058 0.000 0.292 26 G C 0.653 175.559 174.900 0.009 0.000 1.162 26 G CA 0.544 45.653 45.100 0.015 0.000 0.964 26 G HN 0.596 nan 8.290 nan 0.000 0.541 27 E N 0.531 120.734 120.200 0.006 0.000 2.474 27 E HA 0.396 4.711 4.350 -0.058 0.000 0.195 27 E C 0.824 177.417 176.600 -0.013 0.000 1.039 27 E CA -0.176 56.222 56.400 -0.002 0.000 0.881 27 E CB 0.181 29.881 29.700 0.001 0.000 0.970 27 E HN 0.482 nan 8.360 nan 0.000 0.486 28 L N 1.888 123.108 121.223 -0.006 0.000 2.295 28 L HA 0.399 4.704 4.340 -0.058 0.000 0.285 28 L C -0.660 176.198 176.870 -0.020 0.000 1.035 28 L CA -1.066 53.768 54.840 -0.010 0.000 0.806 28 L CB 2.102 44.168 42.059 0.013 0.000 1.214 28 L HN -0.045 nan 8.230 nan 0.000 0.426 29 V N 3.667 123.547 119.914 -0.057 0.000 2.376 29 V HA 0.265 4.350 4.120 -0.058 0.000 0.287 29 V C -0.184 175.862 176.094 -0.080 0.000 1.015 29 V CA -0.809 61.442 62.300 -0.081 0.000 0.834 29 V CB 1.558 33.255 31.823 -0.210 0.000 1.001 29 V HN 0.636 nan 8.190 nan 0.000 0.428 30 K N 3.832 124.209 120.400 -0.038 0.000 2.262 30 K HA 0.608 4.894 4.320 -0.058 0.000 0.282 30 K C -0.760 175.725 176.600 -0.192 0.000 1.066 30 K CA -0.230 55.965 56.287 -0.154 0.000 0.901 30 K CB 1.587 34.093 32.500 0.009 0.000 1.089 30 K HN 0.490 nan 8.250 nan 0.000 0.476 31 V N 3.609 123.339 119.914 -0.308 0.000 2.459 31 V HA 0.347 4.433 4.120 -0.058 0.000 0.295 31 V C -0.304 175.710 176.094 -0.134 0.000 1.029 31 V CA -0.865 61.373 62.300 -0.104 0.000 0.874 31 V CB 1.465 33.288 31.823 0.000 0.000 0.985 31 V HN 0.626 nan 8.190 nan 0.000 0.438 32 K N 3.729 124.160 120.400 0.052 0.000 2.323 32 K HA 0.767 5.052 4.320 -0.058 0.000 0.259 32 K C -1.735 174.988 176.600 0.205 0.000 0.947 32 K CA -0.437 55.955 56.287 0.175 0.000 0.819 32 K CB 1.977 34.624 32.500 0.245 0.000 1.109 32 K HN 0.514 nan 8.250 nan 0.000 0.429 33 V N 4.756 124.827 119.914 0.261 0.000 2.588 33 V HA 0.414 4.499 4.120 -0.058 0.000 0.304 33 V C -0.881 175.334 176.094 0.202 0.000 1.042 33 V CA -0.708 61.741 62.300 0.249 0.000 0.877 33 V CB 1.553 33.588 31.823 0.353 0.000 0.996 33 V HN 0.937 nan 8.190 nan 0.000 0.425 34 Q N 2.935 122.811 119.800 0.127 0.000 2.418 34 Q HA 0.823 5.129 4.340 -0.058 0.000 0.282 34 Q C -2.251 173.751 176.000 0.002 0.000 1.044 34 Q CA -0.870 54.965 55.803 0.053 0.000 0.813 34 Q CB 2.646 31.394 28.738 0.016 0.000 1.428 34 Q HN 0.374 nan 8.270 nan 0.000 0.402 35 V N 1.221 121.095 119.914 -0.066 0.000 2.417 35 V HA 0.648 4.733 4.120 -0.058 0.000 0.291 35 V C 0.753 176.758 176.094 -0.148 0.000 1.024 35 V CA 0.452 62.675 62.300 -0.128 0.000 0.861 35 V CB 1.035 32.741 31.823 -0.194 0.000 0.985 35 V HN 1.136 nan 8.190 nan 0.000 0.436 36 G N 3.854 112.564 108.800 -0.151 0.000 2.212 36 G HA2 -0.242 3.684 3.960 -0.058 0.000 0.255 36 G HA3 -0.242 3.684 3.960 -0.058 0.000 0.255 36 G C 0.923 175.761 174.900 -0.103 0.000 1.062 36 G CA 0.566 45.584 45.100 -0.137 0.000 0.815 36 G HN 0.783 nan 8.290 nan 0.000 0.497 37 K N -0.418 119.932 120.400 -0.084 0.000 1.987 37 K HA -0.166 4.119 4.320 -0.058 0.000 0.216 37 K C 2.027 178.590 176.600 -0.061 0.000 1.051 37 K CA 1.764 58.015 56.287 -0.060 0.000 0.942 37 K CB -0.127 32.348 32.500 -0.041 0.000 0.722 37 K HN 0.359 nan 8.250 nan 0.000 0.444 38 E N 0.050 120.213 120.200 -0.063 0.000 2.060 38 E HA 0.013 4.328 4.350 -0.058 0.000 0.189 38 E C 0.445 177.003 176.600 -0.069 0.000 0.974 38 E CA 0.550 56.915 56.400 -0.058 0.000 0.808 38 E CB 0.258 29.927 29.700 -0.051 0.000 0.768 38 E HN 0.277 nan 8.360 nan 0.000 0.453 39 I N 2.913 123.432 120.570 -0.086 0.000 2.390 39 I HA 0.262 4.398 4.170 -0.058 0.000 0.283 39 I C -2.415 173.630 176.117 -0.120 0.000 1.016 39 I CA -3.186 58.056 61.300 -0.098 0.000 1.151 39 I CB 0.711 38.650 38.000 -0.102 0.000 1.293 39 I HN -0.268 nan 8.210 nan 0.000 0.458 40 P HA -0.034 nan 4.420 nan 0.000 0.264 40 P C -0.081 177.132 177.300 -0.144 0.000 1.183 40 P CA 0.468 63.497 63.100 -0.117 0.000 0.763 40 P CB 0.314 31.948 31.700 -0.111 0.000 0.807 41 H N 4.654 123.573 119.070 -0.252 0.000 2.562 41 H HA 0.272 4.793 4.556 -0.058 0.000 0.352 41 H C -2.156 173.001 175.328 -0.286 0.000 1.125 41 H CA -1.977 53.873 56.048 -0.329 0.000 1.379 41 H CB 0.411 29.942 29.762 -0.385 0.000 1.464 41 H HN 0.222 nan 8.280 nan 0.000 0.563 42 P HA 0.009 nan 4.420 nan 0.000 0.268 42 P C -0.432 176.772 177.300 -0.160 0.000 1.208 42 P CA 0.109 62.947 63.100 -0.438 0.000 0.777 42 P CB 0.437 31.787 31.700 -0.584 0.000 0.875 43 N N 1.053 119.728 118.700 -0.042 0.000 2.750 43 N HA 0.175 4.881 4.740 -0.058 0.000 0.253 43 N C -1.206 174.440 175.510 0.226 0.000 1.408 43 N CA -0.255 52.885 53.050 0.151 0.000 0.780 43 N CB 0.284 38.855 38.487 0.140 0.000 1.191 43 N HN 0.400 nan 8.380 nan 0.000 0.511 44 T N -2.553 112.161 114.554 0.266 0.000 2.940 44 T HA 0.366 4.682 4.350 -0.058 0.000 0.288 44 T C 1.238 176.179 174.700 0.400 0.000 1.045 44 T CA -0.366 61.929 62.100 0.326 0.000 1.018 44 T CB 1.039 70.028 68.868 0.201 0.000 1.151 44 T HN 0.013 nan 8.240 nan 0.000 0.529 45 T N 0.857 115.607 114.554 0.326 0.000 2.803 45 T HA -0.063 4.253 4.350 -0.058 0.000 0.269 45 T C 1.443 176.333 174.700 0.317 0.000 1.052 45 T CA 1.841 64.108 62.100 0.279 0.000 1.136 45 T CB -0.321 68.653 68.868 0.177 0.000 0.864 45 T HN 0.743 nan 8.240 nan 0.000 0.467 46 E N -0.363 119.983 120.200 0.244 0.000 2.250 46 E HA 0.105 4.420 4.350 -0.058 0.000 0.192 46 E C 0.757 177.435 176.600 0.129 0.000 0.986 46 E CA 0.491 56.987 56.400 0.160 0.000 0.849 46 E CB 0.201 29.968 29.700 0.111 0.000 0.797 46 E HN 0.593 nan 8.360 nan 0.000 0.482 47 H N 0.350 119.446 119.070 0.043 0.000 3.018 47 H HA 0.209 4.731 4.556 -0.057 0.000 0.334 47 H C -1.146 174.207 175.328 0.041 0.000 0.983 47 H CA -0.816 55.191 56.048 -0.068 0.000 1.363 47 H CB 0.497 30.242 29.762 -0.028 0.000 1.668 47 H HN 0.178 nan 8.280 nan 0.000 0.513 48 H N 3.934 123.105 119.070 0.168 0.000 3.003 48 H HA 0.193 4.714 4.556 -0.058 0.000 0.327 48 H C -1.277 174.052 175.328 0.001 0.000 1.353 48 H CA -1.040 55.024 56.048 0.027 0.000 1.142 48 H CB 1.035 30.640 29.762 -0.261 0.000 1.864 48 H HN 0.297 nan 8.280 nan 0.000 0.529 49 I N 2.651 123.296 120.570 0.124 0.000 2.396 49 I HA 0.136 4.271 4.170 -0.058 0.000 0.289 49 I C 1.561 177.921 176.117 0.404 0.000 1.056 49 I CA -0.210 61.130 61.300 0.067 0.000 1.365 49 I CB 1.074 39.039 38.000 -0.058 0.000 1.407 49 I HN 0.570 nan 8.210 nan 0.000 0.509 50 R N 5.464 126.172 120.500 0.347 0.000 2.100 50 R HA 0.031 4.336 4.340 -0.058 0.000 0.220 50 R C -0.357 176.230 176.300 0.478 0.000 1.091 50 R CA 1.014 57.417 56.100 0.504 0.000 0.986 50 R CB 0.083 30.723 30.300 0.567 0.000 0.888 50 R HN 0.741 nan 8.270 nan 0.000 0.444 51 Y N -2.904 117.595 120.300 0.333 0.000 2.741 51 Y HA 0.600 5.115 4.550 -0.059 0.000 0.339 51 Y C -1.361 174.657 175.900 0.196 0.000 1.226 51 Y CA -1.578 56.518 58.100 -0.008 0.000 1.072 51 Y CB 0.936 39.386 38.460 -0.016 0.000 1.331 51 Y HN -0.216 nan 8.280 nan 0.000 0.453 52 I N 1.784 122.570 120.570 0.360 0.000 2.569 52 I HA 0.400 4.535 4.170 -0.058 0.000 0.290 52 I C -1.170 175.220 176.117 0.455 0.000 1.088 52 I CA -0.712 60.858 61.300 0.449 0.000 1.047 52 I CB 2.376 40.678 38.000 0.504 0.000 1.237 52 I HN 0.692 nan 8.210 nan 0.000 0.421 53 E N 5.137 125.574 120.200 0.394 0.000 2.227 53 E HA 0.596 4.912 4.350 -0.058 0.000 0.268 53 E C -1.486 175.091 176.600 -0.040 0.000 0.907 53 E CA -0.919 55.567 56.400 0.143 0.000 0.786 53 E CB 3.277 33.063 29.700 0.143 0.000 1.191 53 E HN 0.229 nan 8.360 nan 0.000 0.411 54 L N 2.919 123.865 121.223 -0.461 0.000 2.362 54 L HA 0.478 4.783 4.340 -0.058 0.000 0.275 54 L C -1.863 174.712 176.870 -0.492 0.000 0.998 54 L CA -0.380 54.163 54.840 -0.494 0.000 0.820 54 L CB 0.734 42.131 42.059 -1.104 0.000 1.270 54 L HN 0.470 nan 8.230 nan 0.000 0.415 55 Y N 4.393 124.716 120.300 0.038 0.000 2.562 55 Y HA 0.660 5.175 4.550 -0.059 0.000 0.343 55 Y C -1.017 175.082 175.900 0.332 0.000 1.025 55 Y CA -0.534 57.664 58.100 0.162 0.000 1.082 55 Y CB 2.103 40.652 38.460 0.149 0.000 1.264 55 Y HN 0.504 nan 8.280 nan 0.000 0.478 56 F N 3.487 123.625 119.950 0.313 0.000 2.562 56 F HA 0.568 5.065 4.527 -0.049 0.000 0.319 56 F C -2.202 173.758 175.800 0.268 0.000 1.154 56 F CA -1.596 56.547 58.000 0.237 0.000 0.931 56 F CB 1.236 40.311 39.000 0.125 0.000 1.198 56 F HN 0.325 nan 8.300 nan 0.000 0.444 57 L N 9.224 130.427 121.223 -0.033 0.000 2.301 57 L HA 0.665 4.970 4.340 -0.058 0.000 0.278 57 L C -2.640 173.890 176.870 -0.568 0.000 1.022 57 L CA -2.317 52.380 54.840 -0.238 0.000 0.854 57 L CB 0.872 42.990 42.059 0.099 0.000 1.226 57 L HN 0.340 nan 8.230 nan 0.000 0.429 58 P HA 0.014 nan 4.420 nan 0.000 0.266 58 P C -0.740 176.433 177.300 -0.210 0.000 1.195 58 P CA -0.106 62.645 63.100 -0.583 0.000 0.768 58 P CB 0.420 31.905 31.700 -0.358 0.000 0.838 59 E N 2.148 122.302 120.200 -0.078 0.000 2.558 59 E HA 0.086 4.401 4.350 -0.058 0.000 0.255 59 E C 1.104 177.676 176.600 -0.047 0.000 0.968 59 E CA 0.923 57.301 56.400 -0.035 0.000 0.939 59 E CB -0.602 29.104 29.700 0.010 0.000 0.921 59 E HN 0.780 nan 8.360 nan 0.000 0.477 60 G N 3.619 112.385 108.800 -0.056 0.000 2.179 60 G HA2 -0.294 3.632 3.960 -0.058 0.000 0.260 60 G HA3 -0.294 3.632 3.960 -0.058 0.000 0.260 60 G C 0.010 174.856 174.900 -0.091 0.000 0.977 60 G CA 0.514 45.578 45.100 -0.060 0.000 0.641 60 G HN 0.610 nan 8.290 nan 0.000 0.533 61 E N -0.358 119.770 120.200 -0.120 0.000 2.250 61 E HA 0.438 4.753 4.350 -0.058 0.000 0.265 61 E C 0.433 176.875 176.600 -0.263 0.000 1.033 61 E CA -0.903 55.400 56.400 -0.162 0.000 0.888 61 E CB 0.555 30.175 29.700 -0.134 0.000 1.151 61 E HN 0.107 nan 8.360 nan 0.000 0.412 62 N N 0.244 118.687 118.700 -0.429 0.000 2.282 62 N HA 0.116 4.821 4.740 -0.058 0.000 0.185 62 N C -0.725 174.230 175.510 -0.926 0.000 1.099 62 N CA 0.397 53.013 53.050 -0.724 0.000 0.878 62 N CB 0.499 38.373 38.487 -1.021 0.000 0.993 62 N HN 0.289 nan 8.380 nan 0.000 0.481 63 F N 0.273 120.072 119.950 -0.251 0.000 2.477 63 F HA 0.349 4.841 4.527 -0.058 0.000 0.335 63 F C 0.347 175.811 175.800 -0.560 0.000 1.130 63 F CA -1.096 56.694 58.000 -0.350 0.000 0.948 63 F CB 1.748 40.550 39.000 -0.330 0.000 1.154 63 F HN -0.353 nan 8.300 nan 0.000 0.439 64 V N 4.827 124.605 119.914 -0.227 0.000 2.811 64 V HA 0.183 4.269 4.120 -0.058 0.000 0.302 64 V C -0.949 174.996 176.094 -0.249 0.000 1.063 64 V CA -0.134 62.029 62.300 -0.229 0.000 1.088 64 V CB 0.745 32.480 31.823 -0.146 0.000 0.982 64 V HN 0.626 nan 8.190 nan 0.000 0.485 65 Y N 4.102 124.483 120.300 0.134 0.000 2.377 65 Y HA 0.418 4.933 4.550 -0.059 0.000 0.339 65 Y C 0.263 176.277 175.900 0.190 0.000 1.011 65 Y CA -0.496 57.690 58.100 0.143 0.000 1.093 65 Y CB 1.582 40.109 38.460 0.111 0.000 1.201 65 Y HN 0.588 nan 8.280 nan 0.000 0.455 66 Q N 2.208 122.174 119.800 0.276 0.000 2.295 66 Q HA 0.226 4.531 4.340 -0.058 0.000 0.259 66 Q C -0.189 175.779 176.000 -0.054 0.000 0.976 66 Q CA -0.194 55.579 55.803 -0.049 0.000 0.923 66 Q CB 1.164 29.840 28.738 -0.105 0.000 1.185 66 Q HN 0.814 nan 8.270 nan 0.000 0.410 67 V N 3.156 122.972 119.914 -0.163 0.000 2.446 67 V HA 0.251 4.336 4.120 -0.058 0.000 0.244 67 V C 0.860 176.877 176.094 -0.128 0.000 1.039 67 V CA 1.337 63.561 62.300 -0.126 0.000 1.045 67 V CB 0.269 31.967 31.823 -0.207 0.000 0.681 67 V HN 0.910 nan 8.190 nan 0.000 0.459 68 G N -0.573 108.083 108.800 -0.240 0.000 2.451 68 G HA2 0.570 4.495 3.960 -0.058 0.000 0.292 68 G HA3 0.570 4.495 3.960 -0.058 0.000 0.292 68 G C -1.563 173.369 174.900 0.052 0.000 1.427 68 G CA -0.730 44.384 45.100 0.022 0.000 0.792 68 G HN 0.185 nan 8.290 nan 0.000 0.498 69 R N -0.439 120.187 120.500 0.210 0.000 2.564 69 R HA 0.654 4.960 4.340 -0.058 0.000 0.284 69 R C -1.959 174.408 176.300 0.113 0.000 1.031 69 R CA -0.573 55.609 56.100 0.137 0.000 0.904 69 R CB 2.282 32.557 30.300 -0.042 0.000 1.199 69 R HN 0.486 nan 8.270 nan 0.000 0.443 70 V N 3.754 123.703 119.914 0.059 0.000 2.444 70 V HA 0.353 4.438 4.120 -0.058 0.000 0.294 70 V C -0.560 175.264 176.094 -0.451 0.000 1.022 70 V CA -0.731 61.456 62.300 -0.188 0.000 0.850 70 V CB 1.717 33.396 31.823 -0.240 0.000 0.992 70 V HN 0.795 nan 8.190 nan 0.000 0.426 71 E N 4.443 124.432 120.200 -0.352 0.000 2.156 71 E HA 0.480 4.796 4.350 -0.058 0.000 0.279 71 E C -1.371 175.050 176.600 -0.299 0.000 0.965 71 E CA -0.371 55.853 56.400 -0.293 0.000 0.789 71 E CB 1.678 31.339 29.700 -0.065 0.000 1.098 71 E HN 0.581 nan 8.360 nan 0.000 0.397 72 F N 1.748 121.817 119.950 0.198 0.000 2.335 72 F HA 0.153 4.644 4.527 -0.060 0.000 0.365 72 F C 1.529 177.391 175.800 0.103 0.000 1.122 72 F CA -0.620 57.456 58.000 0.127 0.000 1.151 72 F CB 0.912 40.026 39.000 0.189 0.000 1.282 72 F HN 0.437 nan 8.300 nan 0.000 0.513 73 T N -0.795 113.801 114.554 0.069 0.000 3.040 73 T HA 0.444 4.760 4.350 -0.058 0.000 0.250 73 T C 0.533 175.045 174.700 -0.313 0.000 1.058 73 T CA -0.077 62.003 62.100 -0.033 0.000 0.988 73 T CB 0.229 69.104 68.868 0.011 0.000 0.993 73 T HN 0.460 nan 8.240 nan 0.000 0.519 74 A N 1.516 124.025 122.820 -0.518 0.000 2.288 74 A HA 0.632 4.917 4.320 -0.058 0.000 0.320 74 A C -0.243 176.819 177.584 -0.870 0.000 1.217 74 A CA -0.764 50.962 52.037 -0.518 0.000 0.840 74 A CB 0.449 19.277 19.000 -0.287 0.000 1.179 74 A HN 0.565 nan 8.150 nan 0.000 0.504 75 H N 2.148 121.073 119.070 -0.242 0.000 2.767 75 H HA 0.281 4.802 4.556 -0.058 0.000 0.235 75 H C 1.268 176.387 175.328 -0.349 0.000 1.256 75 H CA 0.260 56.177 56.048 -0.219 0.000 0.957 75 H CB 0.605 30.181 29.762 -0.310 0.000 2.117 75 H HN 1.306 nan 8.280 nan 0.000 0.602 76 G N 1.791 110.123 108.800 -0.780 0.000 2.234 76 G HA2 -0.313 3.613 3.960 -0.058 0.000 0.260 76 G HA3 -0.313 3.613 3.960 -0.058 0.000 0.260 76 G C 0.528 175.293 174.900 -0.224 0.000 0.987 76 G CA 0.458 45.130 45.100 -0.713 0.000 0.625 76 G HN 0.517 nan 8.290 nan 0.000 0.532 77 E N 0.994 121.119 120.200 -0.125 0.000 2.442 77 E HA 0.461 4.776 4.350 -0.058 0.000 0.262 77 E C 0.179 176.745 176.600 -0.056 0.000 1.004 77 E CA 0.725 57.101 56.400 -0.041 0.000 0.928 77 E CB 1.354 31.053 29.700 -0.002 0.000 0.937 77 E HN 1.342 nan 8.360 nan 0.000 0.446 78 S N 0.170 115.856 115.700 -0.023 0.000 2.611 78 S HA 0.176 4.611 4.470 -0.058 0.000 0.268 78 S C 0.647 175.245 174.600 -0.003 0.000 1.156 78 S CA -0.312 57.875 58.200 -0.021 0.000 0.817 78 S CB 0.726 63.909 63.200 -0.028 0.000 1.122 78 S HN 0.725 nan 8.310 nan 0.000 0.466 79 V N -0.072 119.840 119.914 -0.003 0.000 3.026 79 V HA 0.116 4.201 4.120 -0.058 0.000 0.265 79 V C 1.064 177.163 176.094 0.007 0.000 1.121 79 V CA 1.670 63.972 62.300 0.004 0.000 1.142 79 V CB -1.188 30.636 31.823 0.002 0.000 0.730 79 V HN 0.738 nan 8.190 nan 0.000 0.503 80 N N 1.464 120.168 118.700 0.007 0.000 2.276 80 N HA 0.428 5.134 4.740 -0.058 0.000 0.212 80 N C 0.747 176.267 175.510 0.017 0.000 1.127 80 N CA 1.039 54.096 53.050 0.011 0.000 0.834 80 N CB 0.792 39.285 38.487 0.010 0.000 1.014 80 N HN 0.860 nan 8.380 nan 0.000 0.491 81 G N 0.901 109.712 108.800 0.019 0.000 2.479 81 G HA2 -0.129 3.797 3.960 -0.058 0.000 0.686 81 G HA3 -0.129 3.797 3.960 -0.058 0.000 0.686 81 G C -3.188 171.733 174.900 0.035 0.000 1.295 81 G CA -1.131 43.986 45.100 0.028 0.000 0.922 81 G HN -0.062 nan 8.290 nan 0.000 0.582 82 P HA 0.256 nan 4.420 nan 0.000 0.271 82 P C 0.309 177.659 177.300 0.084 0.000 1.216 82 P CA 0.379 63.520 63.100 0.068 0.000 0.776 82 P CB 0.093 31.841 31.700 0.080 0.000 0.881 83 N N -0.295 118.470 118.700 0.108 0.000 2.740 83 N HA -0.164 4.542 4.740 -0.058 0.000 0.248 83 N C 0.325 175.921 175.510 0.144 0.000 1.062 83 N CA 1.205 54.368 53.050 0.188 0.000 0.704 83 N CB -1.987 36.623 38.487 0.206 0.000 0.968 83 N HN 0.658 nan 8.380 nan 0.000 0.547 84 T N -5.891 108.701 114.554 0.062 0.000 3.016 84 T HA 0.140 4.456 4.350 -0.058 0.000 0.271 84 T C 1.551 176.257 174.700 0.011 0.000 0.968 84 T CA 0.306 62.434 62.100 0.047 0.000 0.891 84 T CB 0.168 69.055 68.868 0.031 0.000 1.149 84 T HN 0.248 nan 8.240 nan 0.000 0.524 85 S N 1.813 117.480 115.700 -0.055 0.000 2.461 85 S HA 0.022 4.457 4.470 -0.058 0.000 0.228 85 S C 1.038 175.599 174.600 -0.065 0.000 1.005 85 S CA 0.997 59.145 58.200 -0.086 0.000 0.942 85 S CB -0.686 62.418 63.200 -0.159 0.000 0.776 85 S HN 0.496 nan 8.310 nan 0.000 0.514 86 D N -0.520 119.871 120.400 -0.014 0.000 2.945 86 D HA -0.145 4.460 4.640 -0.058 0.000 0.225 86 D C -1.006 175.329 176.300 0.059 0.000 1.158 86 D CA 0.851 54.931 54.000 0.133 0.000 0.805 86 D CB -1.657 39.197 40.800 0.090 0.000 1.098 86 D HN 0.374 nan 8.370 nan 0.000 0.426 87 V N 1.749 121.539 119.914 -0.207 0.000 2.409 87 V HA 0.536 4.621 4.120 -0.058 0.000 0.290 87 V C -0.521 175.317 176.094 -0.427 0.000 1.017 87 V CA -0.646 61.544 62.300 -0.184 0.000 0.841 87 V CB 1.127 32.849 31.823 -0.169 0.000 1.003 87 V HN 0.099 nan 8.190 nan 0.000 0.426 88 Y N 1.335 121.601 120.300 -0.056 0.000 2.442 88 Y HA 0.585 5.100 4.550 -0.058 0.000 0.344 88 Y C 0.517 176.368 175.900 -0.082 0.000 0.976 88 Y CA -0.835 57.220 58.100 -0.074 0.000 1.040 88 Y CB 2.430 40.876 38.460 -0.024 0.000 1.228 88 Y HN 0.460 nan 8.280 nan 0.000 0.451 89 T N 3.572 118.134 114.554 0.014 0.000 2.743 89 T HA 0.241 4.557 4.350 -0.058 0.000 0.292 89 T C -0.323 174.372 174.700 -0.007 0.000 0.972 89 T CA -0.915 61.197 62.100 0.021 0.000 0.967 89 T CB 0.396 69.295 68.868 0.052 0.000 0.926 89 T HN 0.356 nan 8.240 nan 0.000 0.459 90 E N 4.405 124.559 120.200 -0.078 0.000 2.373 90 E HA 0.134 4.449 4.350 -0.058 0.000 0.267 90 E C -1.998 174.246 176.600 -0.592 0.000 1.032 90 E CA -2.431 53.844 56.400 -0.209 0.000 0.889 90 E CB 0.718 30.334 29.700 -0.140 0.000 0.984 90 E HN 0.345 nan 8.360 nan 0.000 0.425 91 P HA 0.194 nan 4.420 nan 0.000 0.231 91 P C -0.413 176.478 177.300 -0.681 0.000 1.756 91 P CA 0.313 62.584 63.100 -1.382 0.000 0.990 91 P CB -0.428 30.875 31.700 -0.662 0.000 1.973 92 I N 1.078 121.362 120.570 -0.477 0.000 2.447 92 I HA 0.538 4.673 4.170 -0.058 0.000 0.287 92 I C -0.028 176.193 176.117 0.173 0.000 1.023 92 I CA -0.912 60.354 61.300 -0.056 0.000 1.083 92 I CB 2.195 40.167 38.000 -0.046 0.000 1.245 92 I HN 0.062 nan 8.210 nan 0.000 0.434 93 A N 6.021 128.990 122.820 0.248 0.000 2.331 93 A HA 0.707 4.993 4.320 -0.058 0.000 0.320 93 A C -1.743 175.840 177.584 -0.002 0.000 1.138 93 A CA -0.394 51.723 52.037 0.133 0.000 0.790 93 A CB 0.990 20.112 19.000 0.202 0.000 1.206 93 A HN 0.619 nan 8.150 nan 0.000 0.470 94 Y N 1.403 121.479 120.300 -0.373 0.000 2.376 94 Y HA 0.701 5.210 4.550 -0.068 0.000 0.340 94 Y C -1.510 174.088 175.900 -0.502 0.000 0.965 94 Y CA -1.034 56.916 58.100 -0.251 0.000 1.078 94 Y CB 1.554 39.949 38.460 -0.108 0.000 1.193 94 Y HN 0.575 nan 8.280 nan 0.000 0.452 95 F N 4.285 124.074 119.950 -0.269 0.000 2.547 95 F HA 0.581 5.069 4.527 -0.064 0.000 0.316 95 F C -0.949 174.693 175.800 -0.265 0.000 1.121 95 F CA -1.230 56.672 58.000 -0.163 0.000 0.911 95 F CB 1.742 40.671 39.000 -0.118 0.000 1.179 95 F HN 0.064 nan 8.300 nan 0.000 0.443 96 V N 4.714 124.663 119.914 0.058 0.000 2.311 96 V HA 0.370 4.455 4.120 -0.058 0.000 0.275 96 V C -0.713 175.389 176.094 0.014 0.000 1.022 96 V CA -0.545 61.763 62.300 0.013 0.000 0.830 96 V CB 1.265 33.132 31.823 0.074 0.000 1.012 96 V HN 0.551 nan 8.190 nan 0.000 0.452 97 L N 5.405 126.604 121.223 -0.039 0.000 2.296 97 L HA 0.575 4.880 4.340 -0.058 0.000 0.286 97 L C -0.135 176.693 176.870 -0.070 0.000 1.023 97 L CA -0.167 54.632 54.840 -0.069 0.000 0.812 97 L CB 1.275 43.241 42.059 -0.155 0.000 1.223 97 L HN 0.595 nan 8.230 nan 0.000 0.421 98 K N 3.886 124.259 120.400 -0.046 0.000 2.292 98 K HA 0.592 4.877 4.320 -0.058 0.000 0.270 98 K C -0.999 175.579 176.600 -0.036 0.000 1.062 98 K CA -0.165 56.101 56.287 -0.034 0.000 0.916 98 K CB 0.672 33.163 32.500 -0.015 0.000 1.166 98 K HN 0.809 nan 8.250 nan 0.000 0.458 99 T N 2.478 117.005 114.554 -0.044 0.000 2.893 99 T HA 0.259 4.574 4.350 -0.058 0.000 0.337 99 T C -0.616 174.075 174.700 -0.014 0.000 1.587 99 T CA -0.682 61.409 62.100 -0.015 0.000 1.066 99 T CB 1.195 70.061 68.868 -0.004 0.000 1.414 99 T HN 0.665 nan 8.240 nan 0.000 0.488 100 K N 1.157 121.571 120.400 0.024 0.000 2.374 100 K HA 0.287 4.572 4.320 -0.058 0.000 0.202 100 K C 0.459 177.090 176.600 0.053 0.000 1.040 100 K CA -0.208 56.094 56.287 0.024 0.000 1.085 100 K CB 0.616 33.131 32.500 0.026 0.000 0.873 100 K HN 0.331 nan 8.250 nan 0.000 0.539 101 K N 1.323 121.787 120.400 0.106 0.000 2.102 101 K HA 0.233 4.519 4.320 -0.058 0.000 0.244 101 K C -0.065 176.661 176.600 0.210 0.000 1.021 101 K CA -0.015 56.381 56.287 0.181 0.000 0.913 101 K CB 0.861 33.531 32.500 0.284 0.000 1.062 101 K HN -0.135 nan 8.250 nan 0.000 0.485 102 K N -0.491 120.044 120.400 0.226 0.000 2.352 102 K HA 0.647 4.932 4.320 -0.058 0.000 0.240 102 K C -0.169 176.616 176.600 0.308 0.000 1.017 102 K CA -0.870 55.534 56.287 0.195 0.000 0.851 102 K CB 2.046 34.603 32.500 0.095 0.000 1.261 102 K HN 0.810 nan 8.250 nan 0.000 0.451 103 G N 0.572 109.540 108.800 0.280 0.000 2.491 103 G HA2 0.088 4.013 3.960 -0.058 0.000 0.183 103 G HA3 0.088 4.013 3.960 -0.058 0.000 0.183 103 G C -1.836 173.177 174.900 0.189 0.000 1.221 103 G CA -0.656 44.584 45.100 0.232 0.000 0.996 103 G HN 0.408 nan 8.290 nan 0.000 0.474 104 K N 0.018 120.514 120.400 0.160 0.000 2.324 104 K HA 0.774 5.059 4.320 -0.058 0.000 0.253 104 K C -1.012 175.588 176.600 -0.000 0.000 0.932 104 K CA -0.631 55.629 56.287 -0.046 0.000 0.799 104 K CB 1.562 33.901 32.500 -0.269 0.000 1.154 104 K HN 0.412 nan 8.250 nan 0.000 0.425 105 L N 4.934 126.081 121.223 -0.127 0.000 2.307 105 L HA 0.491 4.797 4.340 -0.058 0.000 0.284 105 L C -1.100 175.682 176.870 -0.146 0.000 1.023 105 L CA -0.941 53.888 54.840 -0.020 0.000 0.810 105 L CB 0.869 42.889 42.059 -0.064 0.000 1.231 105 L HN 0.637 nan 8.230 nan 0.000 0.423 106 Y N 1.401 121.802 120.300 0.167 0.000 2.485 106 Y HA 0.749 5.268 4.550 -0.052 0.000 0.345 106 Y C 0.141 176.169 175.900 0.213 0.000 0.998 106 Y CA -0.938 57.264 58.100 0.169 0.000 1.059 106 Y CB 2.037 40.583 38.460 0.144 0.000 1.234 106 Y HN 0.532 nan 8.280 nan 0.000 0.461 107 A N 2.593 125.627 122.820 0.356 0.000 2.371 107 A HA 0.791 5.076 4.320 -0.058 0.000 0.311 107 A C -2.071 175.713 177.584 0.335 0.000 1.068 107 A CA -0.650 51.572 52.037 0.309 0.000 0.744 107 A CB 1.292 20.432 19.000 0.233 0.000 1.239 107 A HN 0.630 nan 8.150 nan 0.000 0.435 108 L N 2.470 123.919 121.223 0.377 0.000 2.381 108 L HA 0.750 5.055 4.340 -0.058 0.000 0.274 108 L C 0.041 177.128 176.870 0.362 0.000 0.988 108 L CA 0.192 55.251 54.840 0.365 0.000 0.824 108 L CB 1.857 44.167 42.059 0.418 0.000 1.263 108 L HN 0.884 nan 8.230 nan 0.000 0.410 109 S N 3.457 119.329 115.700 0.287 0.000 2.634 109 S HA 0.760 5.195 4.470 -0.058 0.000 0.296 109 S C -1.274 173.385 174.600 0.099 0.000 1.104 109 S CA -0.661 57.629 58.200 0.149 0.000 0.920 109 S CB 1.867 65.170 63.200 0.172 0.000 1.111 109 S HN 0.554 nan 8.310 nan 0.000 0.493 110 Y N 0.276 120.363 120.300 -0.355 0.000 2.386 110 Y HA 0.580 5.095 4.550 -0.059 0.000 0.334 110 Y C -0.703 175.145 175.900 -0.086 0.000 1.002 110 Y CA -1.191 56.771 58.100 -0.230 0.000 1.068 110 Y CB 1.433 39.577 38.460 -0.526 0.000 1.203 110 Y HN 1.165 nan 8.280 nan 0.000 0.443 111 C N 7.499 126.540 119.300 -0.432 0.000 2.350 111 C HA 0.291 4.716 4.460 -0.058 0.000 0.348 111 C C 1.387 175.907 174.990 -0.782 0.000 1.260 111 C CA -0.215 58.599 59.018 -0.341 0.000 1.966 111 C CB -0.154 27.625 27.740 0.066 0.000 2.380 111 C HN 1.039 nan 8.230 nan 0.000 0.535 112 N N 4.245 122.626 118.700 -0.533 0.000 2.443 112 N HA -0.167 4.539 4.740 -0.058 0.000 0.184 112 N C 0.965 176.272 175.510 -0.338 0.000 1.037 112 N CA 2.256 55.025 53.050 -0.468 0.000 0.896 112 N CB -0.330 37.895 38.487 -0.436 0.000 0.959 112 N HN 0.929 nan 8.380 nan 0.000 0.442 113 I N -5.112 115.251 120.570 -0.345 0.000 4.439 113 I HA 0.317 4.453 4.170 -0.058 0.000 0.331 113 I C 0.178 176.094 176.117 -0.336 0.000 1.345 113 I CA -0.380 60.703 61.300 -0.361 0.000 1.193 113 I CB -0.012 37.669 38.000 -0.532 0.000 1.221 113 I HN -0.131 nan 8.210 nan 0.000 0.429 114 H N 1.901 120.963 119.070 -0.013 0.000 2.512 114 H HA 0.540 5.062 4.556 -0.058 0.000 0.276 114 H C 1.209 176.611 175.328 0.123 0.000 1.126 114 H CA 0.196 56.321 56.048 0.127 0.000 1.060 114 H CB 0.592 30.458 29.762 0.173 0.000 1.646 114 H HN 0.529 nan 8.280 nan 0.000 0.571 115 G N 0.939 109.777 108.800 0.062 0.000 2.601 115 G HA2 -0.316 3.610 3.960 -0.058 0.000 0.261 115 G HA3 -0.316 3.610 3.960 -0.058 0.000 0.261 115 G C -0.363 174.639 174.900 0.169 0.000 1.289 115 G CA -0.470 44.695 45.100 0.108 0.000 0.920 115 G HN 0.212 nan 8.290 nan 0.000 0.571 116 L N -0.772 120.509 121.223 0.096 0.000 2.375 116 L HA 0.693 4.998 4.340 -0.058 0.000 0.271 116 L C -0.156 176.548 176.870 -0.276 0.000 1.107 116 L CA -0.434 54.470 54.840 0.106 0.000 0.806 116 L CB 1.150 43.275 42.059 0.110 0.000 1.146 116 L HN 0.600 nan 8.230 nan 0.000 0.447 117 W N 1.034 122.376 121.300 0.070 0.000 3.033 117 W HA 0.548 5.173 4.660 -0.058 0.000 0.336 117 W C -0.546 176.027 176.519 0.090 0.000 1.173 117 W CA -0.467 56.910 57.345 0.054 0.000 1.185 117 W CB 1.629 31.103 29.460 0.024 0.000 1.425 117 W HN 0.448 nan 8.180 nan 0.000 0.536 118 E N 1.348 121.729 120.200 0.301 0.000 2.446 118 E HA 0.762 5.078 4.350 -0.058 0.000 0.276 118 E C -1.452 175.285 176.600 0.228 0.000 0.969 118 E CA -1.029 55.516 56.400 0.241 0.000 0.800 118 E CB 2.643 32.445 29.700 0.170 0.000 1.341 118 E HN 0.232 nan 8.360 nan 0.000 0.460 119 N N -0.226 118.603 118.700 0.214 0.000 3.185 119 N HA 0.253 4.959 4.740 -0.058 0.000 0.238 119 N C -2.128 173.477 175.510 0.159 0.000 1.451 119 N CA -0.358 52.793 53.050 0.170 0.000 0.888 119 N CB 2.050 40.626 38.487 0.149 0.000 1.413 119 N HN 0.767 nan 8.380 nan 0.000 0.511 120 E N -0.394 119.858 120.200 0.086 0.000 2.407 120 E HA 0.661 4.976 4.350 -0.058 0.000 0.279 120 E C -1.725 174.862 176.600 -0.022 0.000 1.012 120 E CA -0.869 55.520 56.400 -0.019 0.000 0.800 120 E CB 2.087 31.701 29.700 -0.142 0.000 1.276 120 E HN 0.223 nan 8.360 nan 0.000 0.452 121 V N 0.643 120.526 119.914 -0.053 0.000 3.087 121 V HA 0.455 4.541 4.120 -0.058 0.000 0.306 121 V C -1.139 174.951 176.094 -0.005 0.000 1.187 121 V CA -0.350 61.961 62.300 0.017 0.000 0.999 121 V CB 2.566 34.456 31.823 0.111 0.000 1.049 121 V HN 0.890 nan 8.190 nan 0.000 0.431 122 T N 5.821 120.401 114.554 0.045 0.000 2.794 122 T HA 0.390 4.706 4.350 -0.058 0.000 0.296 122 T C -0.403 174.343 174.700 0.075 0.000 0.949 122 T CA 0.131 62.253 62.100 0.037 0.000 1.101 122 T CB 0.725 69.622 68.868 0.048 0.000 0.905 122 T HN 0.572 nan 8.240 nan 0.000 0.516 123 L N 4.680 125.874 121.223 -0.049 0.000 2.282 123 L HA 0.442 4.748 4.340 -0.058 0.000 0.287 123 L C 0.235 177.068 176.870 -0.061 0.000 1.075 123 L CA -0.109 54.568 54.840 -0.272 0.000 0.839 123 L CB -0.101 41.703 42.059 -0.425 0.000 1.219 123 L HN 0.569 nan 8.230 nan 0.000 0.434 124 E N 0.000 120.246 120.200 0.077 0.000 2.725 124 E HA 0.000 4.315 4.350 -0.058 0.000 0.291 124 E CA 0.000 56.455 56.400 0.091 0.000 0.976 124 E CB 0.000 29.780 29.700 0.133 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440