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 1wn6_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSQEESTLIE RATATINSIP ISEDYSVASA ALSSDGRIFT GVNVYHFTGG DATA SEQUENCE PCAELVVLGT AAAAAAGNLT CIVAIGNENR GILSPCGRCR QVLLDLHPGI DATA SEQUENCE KAIVKDSDGQ PTAVGIRELL PSGYVW 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.000 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 S N 0.568 116.268 115.700 0.001 0.000 2.563 4 S HA -0.017 4.452 4.470 -0.001 0.000 0.284 4 S C 0.881 175.480 174.600 -0.002 0.000 1.331 4 S CA 0.307 58.506 58.200 -0.000 0.000 1.047 4 S CB 1.587 64.787 63.200 0.000 0.000 0.859 4 S HN 0.271 nan 8.310 nan 0.000 0.514 5 Q N 2.509 122.307 119.800 -0.003 0.000 2.119 5 Q HA -0.062 4.278 4.340 -0.001 0.000 0.201 5 Q C 1.665 177.662 176.000 -0.006 0.000 0.972 5 Q CA 2.120 57.921 55.803 -0.005 0.000 0.847 5 Q CB -0.183 28.552 28.738 -0.006 0.000 0.903 5 Q HN 0.862 nan 8.270 nan 0.000 0.433 6 E N 0.181 120.378 120.200 -0.006 0.000 2.110 6 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 6 E C 1.807 178.403 176.600 -0.006 0.000 0.988 6 E CA 1.432 57.828 56.400 -0.007 0.000 0.804 6 E CB -0.065 29.631 29.700 -0.005 0.000 0.745 6 E HN 0.481 nan 8.360 nan 0.000 0.458 7 E N 0.155 120.353 120.200 -0.003 0.000 2.047 7 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 7 E C 2.106 178.705 176.600 -0.002 0.000 0.987 7 E CA 1.166 57.566 56.400 -0.001 0.000 0.799 7 E CB -0.171 29.530 29.700 0.001 0.000 0.752 7 E HN 0.100 nan 8.360 nan 0.000 0.449 8 S N -0.046 115.652 115.700 -0.003 0.000 2.382 8 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 8 S C 2.049 176.646 174.600 -0.006 0.000 1.027 8 S CA 1.766 59.965 58.200 -0.003 0.000 0.991 8 S CB -0.315 62.883 63.200 -0.003 0.000 0.823 8 S HN 0.219 nan 8.310 nan 0.000 0.469 9 T N 2.601 117.150 114.554 -0.009 0.000 2.777 9 T HA 0.054 4.403 4.350 -0.001 0.000 0.266 9 T C 1.751 176.443 174.700 -0.013 0.000 1.040 9 T CA 1.252 63.344 62.100 -0.013 0.000 1.141 9 T CB -0.363 68.495 68.868 -0.017 0.000 0.868 9 T HN 0.294 nan 8.240 nan 0.000 0.444 10 L N 0.242 121.459 121.223 -0.011 0.000 2.017 10 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 10 L C 2.469 179.337 176.870 -0.003 0.000 1.073 10 L CA 1.326 56.161 54.840 -0.008 0.000 0.745 10 L CB -0.497 41.560 42.059 -0.004 0.000 0.894 10 L HN 0.280 nan 8.230 nan 0.000 0.432 11 I N -0.575 119.995 120.570 -0.001 0.000 2.226 11 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 11 I C 2.726 178.844 176.117 0.001 0.000 1.100 11 I CA 1.142 62.443 61.300 0.002 0.000 1.374 11 I CB -0.338 37.663 38.000 0.003 0.000 1.057 11 I HN 0.345 nan 8.210 nan 0.000 0.413 12 E N 1.245 121.443 120.200 -0.003 0.000 2.051 12 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 12 E C 2.325 178.921 176.600 -0.006 0.000 0.991 12 E CA 1.247 57.645 56.400 -0.004 0.000 0.799 12 E CB 0.046 29.742 29.700 -0.007 0.000 0.748 12 E HN 0.305 nan 8.360 nan 0.000 0.449 13 R N 0.181 120.675 120.500 -0.010 0.000 2.081 13 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 13 R C 2.277 178.574 176.300 -0.004 0.000 1.131 13 R CA 1.185 57.278 56.100 -0.012 0.000 0.960 13 R CB -1.001 29.286 30.300 -0.022 0.000 0.856 13 R HN 0.226 nan 8.270 nan 0.000 0.436 14 A N 0.309 123.130 122.820 0.002 0.000 1.898 14 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 14 A C 2.272 179.862 177.584 0.011 0.000 1.181 14 A CA 1.898 53.940 52.037 0.010 0.000 0.620 14 A CB -0.755 18.253 19.000 0.013 0.000 0.819 14 A HN 0.300 nan 8.150 nan 0.000 0.442 15 T N 0.425 114.984 114.554 0.008 0.000 2.708 15 T HA -0.038 4.311 4.350 -0.001 0.000 0.266 15 T C 2.219 176.923 174.700 0.007 0.000 1.037 15 T CA 1.639 63.744 62.100 0.009 0.000 1.146 15 T CB -0.464 68.408 68.868 0.006 0.000 0.865 15 T HN 0.582 nan 8.240 nan 0.000 0.435 16 A N 1.153 123.975 122.820 0.003 0.000 1.972 16 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 16 A C 2.536 180.121 177.584 0.002 0.000 1.169 16 A CA 1.980 54.018 52.037 0.001 0.000 0.635 16 A CB -1.165 17.833 19.000 -0.004 0.000 0.810 16 A HN 0.471 nan 8.150 nan 0.000 0.446 17 T N -0.111 114.445 114.554 0.003 0.000 2.701 17 T HA -0.122 4.227 4.350 -0.001 0.000 0.263 17 T C 1.833 176.540 174.700 0.011 0.000 1.040 17 T CA 1.580 63.683 62.100 0.005 0.000 1.147 17 T CB -0.306 68.566 68.868 0.007 0.000 0.865 17 T HN 0.380 nan 8.240 nan 0.000 0.426 18 I N 1.961 122.541 120.570 0.018 0.000 2.394 18 I HA -0.077 4.092 4.170 -0.001 0.000 0.251 18 I C 1.503 177.634 176.117 0.024 0.000 1.136 18 I CA 1.206 62.523 61.300 0.027 0.000 1.425 18 I CB -0.277 37.742 38.000 0.032 0.000 1.079 18 I HN 0.060 nan 8.210 nan 0.000 0.425 19 N N -0.086 118.623 118.700 0.017 0.000 2.515 19 N HA -0.036 4.703 4.740 -0.001 0.000 0.185 19 N C 1.741 177.258 175.510 0.012 0.000 1.109 19 N CA 1.050 54.109 53.050 0.014 0.000 0.903 19 N CB -0.260 38.233 38.487 0.010 0.000 0.969 19 N HN 0.516 nan 8.380 nan 0.000 0.450 20 S N -0.322 115.384 115.700 0.010 0.000 2.548 20 S HA 0.143 4.612 4.470 -0.001 0.000 0.215 20 S C 0.817 175.421 174.600 0.008 0.000 0.976 20 S CA -0.518 57.685 58.200 0.006 0.000 0.908 20 S CB -0.386 62.815 63.200 0.000 0.000 0.781 20 S HN 0.337 nan 8.310 nan 0.000 0.519 21 I N -1.467 119.113 120.570 0.015 0.000 2.750 21 I HA 0.704 4.874 4.170 -0.001 0.000 0.308 21 I C -3.047 173.091 176.117 0.035 0.000 1.016 21 I CA -3.049 58.264 61.300 0.021 0.000 1.098 21 I CB 0.547 38.560 38.000 0.021 0.000 1.279 21 I HN -0.254 nan 8.210 nan 0.000 0.454 22 P HA 0.251 nan 4.420 nan 0.000 0.266 22 P C -0.488 176.848 177.300 0.059 0.000 1.195 22 P CA -0.004 63.123 63.100 0.046 0.000 0.768 22 P CB 0.411 32.142 31.700 0.051 0.000 0.838 23 I N 1.528 122.123 120.570 0.041 0.000 2.741 23 I HA 0.058 4.227 4.170 -0.001 0.000 0.288 23 I C 0.900 177.041 176.117 0.040 0.000 1.192 23 I CA 1.066 62.387 61.300 0.036 0.000 1.426 23 I CB -0.003 38.008 38.000 0.018 0.000 1.367 23 I HN 0.295 nan 8.210 nan 0.000 0.563 24 S N 4.594 120.320 115.700 0.043 0.000 2.541 24 S HA 0.323 4.792 4.470 -0.001 0.000 0.271 24 S C 0.269 174.848 174.600 -0.035 0.000 1.133 24 S CA -0.728 57.483 58.200 0.018 0.000 0.876 24 S CB 1.689 64.942 63.200 0.087 0.000 1.105 24 S HN 0.677 nan 8.310 nan 0.000 0.470 25 E N 1.206 121.347 120.200 -0.097 0.000 2.442 25 E HA 0.010 4.359 4.350 -0.001 0.000 0.195 25 E C 0.197 176.675 176.600 -0.204 0.000 1.030 25 E CA 0.337 56.647 56.400 -0.150 0.000 0.869 25 E CB 0.188 29.782 29.700 -0.177 0.000 0.857 25 E HN 0.572 nan 8.360 nan 0.000 0.505 26 D N -0.232 120.007 120.400 -0.267 0.000 2.216 26 D HA -0.032 4.608 4.640 -0.001 0.000 0.208 26 D C -0.025 176.033 176.300 -0.403 0.000 0.960 26 D CA 0.880 54.627 54.000 -0.420 0.000 0.861 26 D CB 0.316 40.624 40.800 -0.819 0.000 0.985 26 D HN 0.223 nan 8.370 nan 0.000 0.493 27 Y N 0.469 120.806 120.300 0.061 0.000 2.749 27 Y HA 0.248 4.797 4.550 -0.001 0.000 0.343 27 Y C 0.700 176.623 175.900 0.038 0.000 1.015 27 Y CA -0.643 57.490 58.100 0.055 0.000 1.270 27 Y CB 1.231 39.717 38.460 0.043 0.000 1.097 27 Y HN -0.186 nan 8.280 nan 0.000 0.571 28 S N -0.467 115.320 115.700 0.144 0.000 2.603 28 S HA 0.389 4.859 4.470 -0.001 0.000 0.232 28 S C -0.188 174.459 174.600 0.078 0.000 1.016 28 S CA -0.227 58.025 58.200 0.086 0.000 0.976 28 S CB 0.288 63.511 63.200 0.038 0.000 0.921 28 S HN 0.183 nan 8.310 nan 0.000 0.516 29 V N 1.229 121.201 119.914 0.095 0.000 2.888 29 V HA 0.864 4.984 4.120 -0.001 0.000 0.309 29 V C -0.342 175.795 176.094 0.071 0.000 1.114 29 V CA -0.582 61.761 62.300 0.073 0.000 0.940 29 V CB 1.550 33.415 31.823 0.071 0.000 1.021 29 V HN 0.497 nan 8.190 nan 0.000 0.426 30 A N 2.315 125.166 122.820 0.052 0.000 2.354 30 A HA 0.984 5.304 4.320 -0.001 0.000 0.321 30 A C -0.404 177.203 177.584 0.037 0.000 1.125 30 A CA -0.540 51.523 52.037 0.043 0.000 0.799 30 A CB 2.084 21.104 19.000 0.033 0.000 1.293 30 A HN 0.943 nan 8.150 nan 0.000 0.452 31 S N -0.992 114.729 115.700 0.036 0.000 2.588 31 S HA 0.819 5.288 4.470 -0.001 0.000 0.275 31 S C -1.020 173.601 174.600 0.035 0.000 1.130 31 S CA 0.176 58.396 58.200 0.033 0.000 0.855 31 S CB 1.691 64.913 63.200 0.035 0.000 1.116 31 S HN 2.203 nan 8.310 nan 0.000 0.472 32 A N 1.471 124.310 122.820 0.031 0.000 2.455 32 A HA 0.932 5.252 4.320 -0.001 0.000 0.300 32 A C -0.746 176.859 177.584 0.035 0.000 1.040 32 A CA -0.263 51.794 52.037 0.034 0.000 0.697 32 A CB 1.396 20.404 19.000 0.013 0.000 1.265 32 A HN 1.522 nan 8.150 nan 0.000 0.407 33 A N 1.077 123.933 122.820 0.060 0.000 2.435 33 A HA 0.759 5.078 4.320 -0.001 0.000 0.304 33 A C -1.350 176.277 177.584 0.071 0.000 1.064 33 A CA -0.497 51.571 52.037 0.051 0.000 0.727 33 A CB 1.336 20.359 19.000 0.039 0.000 1.284 33 A HN 1.801 nan 8.150 nan 0.000 0.415 34 L N 2.100 123.343 121.223 0.035 0.000 2.309 34 L HA 0.706 5.045 4.340 -0.001 0.000 0.282 34 L C 0.454 177.356 176.870 0.053 0.000 1.036 34 L CA 0.212 55.069 54.840 0.029 0.000 0.806 34 L CB 1.584 43.645 42.059 0.004 0.000 1.220 34 L HN 0.818 nan 8.230 nan 0.000 0.429 35 S N 1.676 117.433 115.700 0.095 0.000 2.608 35 S HA 0.382 4.851 4.470 -0.001 0.000 0.291 35 S C 1.013 175.652 174.600 0.064 0.000 1.146 35 S CA -0.054 58.214 58.200 0.113 0.000 1.043 35 S CB 1.330 64.685 63.200 0.258 0.000 1.037 35 S HN 0.804 nan 8.310 nan 0.000 0.520 36 S N 0.134 115.867 115.700 0.055 0.000 2.474 36 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 36 S C 0.874 175.499 174.600 0.042 0.000 0.997 36 S CA 0.922 59.147 58.200 0.041 0.000 0.949 36 S CB -0.798 62.426 63.200 0.041 0.000 0.766 36 S HN 0.900 nan 8.310 nan 0.000 0.517 37 D N 0.583 121.018 120.400 0.058 0.000 2.325 37 D HA 0.295 4.934 4.640 -0.001 0.000 0.225 37 D C 1.089 177.410 176.300 0.036 0.000 1.096 37 D CA 0.277 54.307 54.000 0.050 0.000 0.844 37 D CB -0.655 40.183 40.800 0.064 0.000 0.925 37 D HN 0.550 nan 8.370 nan 0.000 0.513 38 G N 0.285 109.100 108.800 0.025 0.000 2.255 38 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.239 38 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.239 38 G C -0.152 174.723 174.900 -0.041 0.000 1.083 38 G CA -0.354 44.743 45.100 -0.005 0.000 0.826 38 G HN 0.472 nan 8.290 nan 0.000 0.493 39 R N -1.376 119.088 120.500 -0.060 0.000 2.836 39 R HA 0.802 5.142 4.340 -0.001 0.000 0.269 39 R C -0.648 175.466 176.300 -0.311 0.000 1.010 39 R CA -1.012 54.950 56.100 -0.230 0.000 0.930 39 R CB 1.767 31.886 30.300 -0.301 0.000 1.218 39 R HN 0.176 nan 8.270 nan 0.000 0.473 40 I N 1.803 122.061 120.570 -0.520 0.000 2.499 40 I HA 0.383 4.552 4.170 -0.001 0.000 0.288 40 I C -1.221 174.543 176.117 -0.587 0.000 1.048 40 I CA -0.510 60.570 61.300 -0.367 0.000 1.062 40 I CB 1.499 39.389 38.000 -0.183 0.000 1.238 40 I HN 0.337 nan 8.210 nan 0.000 0.426 41 F N 3.434 123.371 119.950 -0.022 0.000 2.480 41 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 41 F C 0.641 176.431 175.800 -0.017 0.000 1.091 41 F CA -0.564 57.425 58.000 -0.018 0.000 0.972 41 F CB 2.214 41.202 39.000 -0.019 0.000 1.150 41 F HN 0.365 nan 8.300 nan 0.000 0.467 42 T N -0.731 113.909 114.554 0.142 0.000 2.910 42 T HA 0.991 5.340 4.350 -0.001 0.000 0.287 42 T C -0.352 174.392 174.700 0.073 0.000 1.050 42 T CA -0.888 61.258 62.100 0.078 0.000 1.011 42 T CB 1.986 70.873 68.868 0.031 0.000 1.195 42 T HN 1.072 nan 8.240 nan 0.000 0.540 43 G N -0.555 108.273 108.800 0.046 0.000 2.387 43 G HA2 0.551 4.510 3.960 -0.001 0.000 0.294 43 G HA3 0.551 4.510 3.960 -0.001 0.000 0.294 43 G C -1.225 173.694 174.900 0.031 0.000 1.509 43 G CA -0.195 44.925 45.100 0.032 0.000 0.806 43 G HN 1.659 nan 8.290 nan 0.000 0.546 44 V N -1.127 118.803 119.914 0.026 0.000 2.960 44 V HA 0.816 4.936 4.120 -0.001 0.000 0.315 44 V C 0.199 176.350 176.094 0.094 0.000 1.087 44 V CA -1.086 61.248 62.300 0.056 0.000 0.982 44 V CB 1.812 33.664 31.823 0.048 0.000 1.039 44 V HN 1.153 nan 8.190 nan 0.000 0.437 45 N N 1.367 120.148 118.700 0.135 0.000 2.354 45 N HA 0.292 5.032 4.740 -0.001 0.000 0.246 45 N C -0.775 174.892 175.510 0.261 0.000 1.285 45 N CA -0.241 52.901 53.050 0.154 0.000 0.925 45 N CB 1.708 40.278 38.487 0.139 0.000 1.174 45 N HN 0.653 nan 8.380 nan 0.000 0.478 46 V N 1.499 121.538 119.914 0.208 0.000 2.385 46 V HA 0.127 4.246 4.120 -0.001 0.000 0.277 46 V C -0.985 175.199 176.094 0.151 0.000 1.012 46 V CA -0.833 61.618 62.300 0.252 0.000 0.832 46 V CB -0.083 31.862 31.823 0.204 0.000 1.028 46 V HN 0.650 nan 8.190 nan 0.000 0.436 47 Y N 4.750 125.066 120.300 0.027 0.000 2.442 47 Y HA 0.447 4.996 4.550 -0.001 0.000 0.330 47 Y C 0.149 176.097 175.900 0.080 0.000 1.129 47 Y CA 0.617 58.729 58.100 0.021 0.000 1.365 47 Y CB 0.224 38.665 38.460 -0.031 0.000 1.233 47 Y HN 0.693 nan 8.280 nan 0.000 0.529 48 H N 6.833 125.602 119.070 -0.502 0.000 3.123 48 H HA 0.029 4.584 4.556 -0.001 0.000 0.346 48 H C -0.030 175.057 175.328 -0.403 0.000 1.138 48 H CA -0.495 55.389 56.048 -0.274 0.000 1.273 48 H CB 0.719 30.354 29.762 -0.212 0.000 1.926 48 H HN 0.711 nan 8.280 nan 0.000 0.524 49 F N 2.225 121.849 119.950 -0.544 0.000 2.307 49 F HA -0.124 4.402 4.527 -0.001 0.000 0.301 49 F C 1.856 177.591 175.800 -0.108 0.000 1.076 49 F CA 1.385 59.216 58.000 -0.281 0.000 1.383 49 F CB -0.707 38.170 39.000 -0.205 0.000 1.055 49 F HN 0.388 nan 8.300 nan 0.000 0.526 50 T N -2.615 111.571 114.554 -0.613 0.000 3.160 50 T HA 0.409 4.758 4.350 -0.001 0.000 0.257 50 T C 1.314 175.904 174.700 -0.183 0.000 1.147 50 T CA 0.319 62.194 62.100 -0.375 0.000 1.064 50 T CB -0.587 68.044 68.868 -0.396 0.000 0.949 50 T HN 1.130 nan 8.240 nan 0.000 0.526 51 G N 0.374 109.070 108.800 -0.173 0.000 2.427 51 G HA2 0.128 4.087 3.960 -0.001 0.000 0.193 51 G HA3 0.128 4.087 3.960 -0.001 0.000 0.193 51 G C 0.220 175.038 174.900 -0.136 0.000 1.086 51 G CA -0.530 44.482 45.100 -0.148 0.000 0.818 51 G HN 0.861 nan 8.290 nan 0.000 0.490 52 G N 0.832 109.543 108.800 -0.149 0.000 2.414 52 G HA2 0.505 4.464 3.960 -0.001 0.000 0.236 52 G HA3 0.505 4.464 3.960 -0.001 0.000 0.236 52 G C -1.056 173.799 174.900 -0.075 0.000 1.293 52 G CA -0.109 44.938 45.100 -0.089 0.000 0.869 52 G HN 0.389 nan 8.290 nan 0.000 0.556 53 P HA 0.118 nan 4.420 nan 0.000 0.268 53 P C 0.297 177.603 177.300 0.011 0.000 1.204 53 P CA -0.363 62.726 63.100 -0.019 0.000 0.768 53 P CB 0.768 32.461 31.700 -0.012 0.000 0.842 54 C N 2.278 121.583 119.300 0.008 0.000 2.649 54 C HA 0.257 4.716 4.460 -0.001 0.000 0.377 54 C C 2.544 177.558 174.990 0.040 0.000 1.321 54 C CA 0.516 59.553 59.018 0.031 0.000 2.368 54 C CB -0.099 27.655 27.740 0.023 0.000 2.597 54 C HN 0.760 nan 8.230 nan 0.000 0.678 55 A N 0.919 123.771 122.820 0.053 0.000 1.917 55 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 55 A C 1.878 179.484 177.584 0.037 0.000 1.182 55 A CA 2.159 54.226 52.037 0.051 0.000 0.633 55 A CB -0.596 18.436 19.000 0.054 0.000 0.819 55 A HN 0.947 nan 8.150 nan 0.000 0.448 56 E N 0.074 120.293 120.200 0.032 0.000 2.118 56 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 56 E C 1.851 178.464 176.600 0.021 0.000 0.992 56 E CA 1.186 57.601 56.400 0.026 0.000 0.804 56 E CB -0.307 29.407 29.700 0.024 0.000 0.741 56 E HN 0.673 nan 8.360 nan 0.000 0.458 57 L N -0.141 121.092 121.223 0.015 0.000 2.156 57 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 57 L C 2.165 179.037 176.870 0.004 0.000 1.095 57 L CA 0.474 55.317 54.840 0.006 0.000 0.770 57 L CB -0.302 41.753 42.059 -0.007 0.000 0.914 57 L HN 0.078 nan 8.230 nan 0.000 0.439 58 V N -0.586 119.336 119.914 0.012 0.000 2.427 58 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 58 V C 2.463 178.563 176.094 0.009 0.000 1.051 58 V CA 1.187 63.494 62.300 0.010 0.000 1.048 58 V CB -0.029 31.807 31.823 0.022 0.000 0.666 58 V HN 0.179 nan 8.190 nan 0.000 0.456 59 V N -0.444 119.482 119.914 0.020 0.000 2.343 59 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 59 V C 2.381 178.464 176.094 -0.017 0.000 1.051 59 V CA 1.672 63.989 62.300 0.028 0.000 1.036 59 V CB -0.511 31.339 31.823 0.045 0.000 0.654 59 V HN 0.394 nan 8.190 nan 0.000 0.451 60 L N 0.934 122.150 121.223 -0.012 0.000 2.083 60 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 60 L C 2.479 179.321 176.870 -0.048 0.000 1.083 60 L CA 2.316 57.149 54.840 -0.012 0.000 0.752 60 L CB -1.402 40.682 42.059 0.040 0.000 0.899 60 L HN 0.364 nan 8.230 nan 0.000 0.433 61 G N -2.606 106.168 108.800 -0.043 0.000 2.448 61 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.218 61 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.218 61 G C 1.537 176.387 174.900 -0.083 0.000 1.135 61 G CA 1.044 46.112 45.100 -0.054 0.000 0.784 61 G HN 0.367 nan 8.290 nan 0.000 0.543 62 T N 1.462 115.964 114.554 -0.086 0.000 2.812 62 T HA 0.115 4.465 4.350 -0.001 0.000 0.264 62 T C 2.834 177.347 174.700 -0.313 0.000 1.042 62 T CA 1.231 63.279 62.100 -0.086 0.000 1.140 62 T CB -0.228 68.656 68.868 0.027 0.000 0.870 62 T HN 0.330 nan 8.240 nan 0.000 0.445 63 A N 1.603 124.092 122.820 -0.552 0.000 1.877 63 A HA 0.184 4.504 4.320 -0.001 0.000 0.216 63 A C 2.650 179.881 177.584 -0.590 0.000 1.186 63 A CA 1.772 53.112 52.037 -1.162 0.000 0.620 63 A CB -1.153 17.370 19.000 -0.795 0.000 0.822 63 A HN 0.485 nan 8.150 nan 0.000 0.443 64 A N -0.084 122.565 122.820 -0.285 0.000 1.940 64 A HA 0.122 4.442 4.320 -0.001 0.000 0.219 64 A C 2.441 179.949 177.584 -0.127 0.000 1.176 64 A CA 2.094 54.041 52.037 -0.150 0.000 0.631 64 A CB -0.975 17.976 19.000 -0.081 0.000 0.814 64 A HN 1.137 nan 8.150 nan 0.000 0.446 65 A N -0.788 121.955 122.820 -0.127 0.000 2.070 65 A HA 0.278 4.597 4.320 -0.001 0.000 0.220 65 A C 2.021 179.575 177.584 -0.050 0.000 1.159 65 A CA 1.666 53.661 52.037 -0.069 0.000 0.656 65 A CB -0.523 18.450 19.000 -0.045 0.000 0.800 65 A HN 1.123 nan 8.150 nan 0.000 0.453 66 A N -1.975 120.787 122.820 -0.096 0.000 2.423 66 A HA 0.573 4.892 4.320 -0.001 0.000 0.246 66 A C 1.233 178.814 177.584 -0.004 0.000 1.278 66 A CA 0.916 52.954 52.037 0.002 0.000 0.903 66 A CB -0.776 18.320 19.000 0.161 0.000 0.997 66 A HN 1.920 nan 8.150 nan 0.000 0.510 67 A N -1.498 121.290 122.820 -0.053 0.000 2.791 67 A HA -0.085 4.234 4.320 -0.001 0.000 0.292 67 A C 1.670 179.248 177.584 -0.011 0.000 1.487 67 A CA 1.265 53.286 52.037 -0.025 0.000 0.760 67 A CB -2.083 16.920 19.000 0.006 0.000 1.031 67 A HN 1.900 nan 8.150 nan 0.000 0.503 68 A N -1.078 121.693 122.820 -0.082 0.000 1.972 68 A HA 0.390 4.709 4.320 -0.001 0.000 0.219 68 A C 2.653 180.258 177.584 0.035 0.000 1.169 68 A CA 2.298 54.320 52.037 -0.025 0.000 0.635 68 A CB -0.782 18.032 19.000 -0.309 0.000 0.810 68 A HN 2.952 nan 8.150 nan 0.000 0.446 69 G N -0.339 108.477 108.800 0.026 0.000 2.527 69 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.262 69 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.262 69 G C 0.091 175.084 174.900 0.155 0.000 1.153 69 G CA 0.118 45.262 45.100 0.072 0.000 0.954 69 G HN 0.886 nan 8.290 nan 0.000 0.552 70 N N 1.362 120.143 118.700 0.134 0.000 2.470 70 N HA 0.367 5.106 4.740 -0.001 0.000 0.268 70 N C -0.023 175.509 175.510 0.038 0.000 1.136 70 N CA 0.012 53.161 53.050 0.166 0.000 0.961 70 N CB 0.182 38.739 38.487 0.117 0.000 1.067 70 N HN 0.498 nan 8.380 nan 0.000 0.468 71 L N 2.674 123.799 121.223 -0.163 0.000 2.295 71 L HA 0.267 4.607 4.340 -0.001 0.000 0.285 71 L C 1.734 178.533 176.870 -0.119 0.000 1.035 71 L CA -0.464 54.223 54.840 -0.255 0.000 0.806 71 L CB 1.745 43.449 42.059 -0.591 0.000 1.214 71 L HN 0.655 nan 8.230 nan 0.000 0.426 72 T N -2.443 112.083 114.554 -0.047 0.000 3.015 72 T HA 0.097 4.446 4.350 -0.001 0.000 0.250 72 T C 0.350 175.043 174.700 -0.012 0.000 1.057 72 T CA -0.182 61.910 62.100 -0.012 0.000 1.066 72 T CB 0.261 69.132 68.868 0.005 0.000 0.959 72 T HN 0.517 nan 8.240 nan 0.000 0.488 73 C N 0.214 119.502 119.300 -0.019 0.000 3.171 73 C HA 0.823 5.282 4.460 -0.001 0.000 0.336 73 C C -1.702 173.281 174.990 -0.010 0.000 1.198 73 C CA -1.154 57.858 59.018 -0.009 0.000 1.319 73 C CB 0.971 28.711 27.740 -0.001 0.000 1.682 73 C HN 0.690 nan 8.230 nan 0.000 0.497 74 I N 4.340 124.908 120.570 -0.004 0.000 2.827 74 I HA 0.824 4.993 4.170 -0.001 0.000 0.298 74 I C -1.436 174.687 176.117 0.009 0.000 1.235 74 I CA -0.367 60.934 61.300 0.002 0.000 1.021 74 I CB 2.004 40.002 38.000 -0.004 0.000 1.259 74 I HN 0.617 nan 8.210 nan 0.000 0.427 75 V N 5.983 125.905 119.914 0.013 0.000 3.114 75 V HA 0.956 5.075 4.120 -0.001 0.000 0.308 75 V C -1.250 174.856 176.094 0.019 0.000 1.168 75 V CA -0.114 62.195 62.300 0.015 0.000 1.015 75 V CB 2.109 33.939 31.823 0.012 0.000 1.050 75 V HN 0.925 nan 8.190 nan 0.000 0.433 76 A N 5.724 128.556 122.820 0.021 0.000 2.371 76 A HA 0.909 5.229 4.320 -0.001 0.000 0.311 76 A C -1.399 176.199 177.584 0.024 0.000 1.068 76 A CA -0.576 51.477 52.037 0.026 0.000 0.744 76 A CB 1.355 20.372 19.000 0.029 0.000 1.239 76 A HN 0.643 nan 8.150 nan 0.000 0.435 77 I N 2.161 122.747 120.570 0.026 0.000 2.466 77 I HA 0.431 4.600 4.170 -0.001 0.000 0.289 77 I C 0.830 176.964 176.117 0.028 0.000 1.026 77 I CA -0.306 61.008 61.300 0.023 0.000 1.078 77 I CB 1.107 39.118 38.000 0.019 0.000 1.249 77 I HN 0.784 nan 8.210 nan 0.000 0.429 78 G N 5.005 113.821 108.800 0.026 0.000 2.507 78 G HA2 0.312 4.272 3.960 -0.001 0.000 0.271 78 G HA3 0.312 4.272 3.960 -0.001 0.000 0.271 78 G C 0.250 175.165 174.900 0.025 0.000 1.189 78 G CA -0.409 44.708 45.100 0.028 0.000 0.859 78 G HN 0.729 nan 8.290 nan 0.000 0.542 79 N N -0.667 118.050 118.700 0.028 0.000 2.285 79 N HA 0.033 4.773 4.740 -0.001 0.000 0.262 79 N C 0.275 175.795 175.510 0.016 0.000 1.299 79 N CA 0.026 53.091 53.050 0.025 0.000 0.930 79 N CB -0.008 38.497 38.487 0.030 0.000 1.157 79 N HN 0.746 nan 8.380 nan 0.000 0.532 80 E N -1.360 118.848 120.200 0.014 0.000 2.328 80 E HA -0.285 4.064 4.350 -0.001 0.000 0.233 80 E C -0.784 175.821 176.600 0.008 0.000 1.219 80 E CA 0.592 56.997 56.400 0.009 0.000 0.717 80 E CB -1.792 27.911 29.700 0.005 0.000 1.210 80 E HN 0.672 nan 8.360 nan 0.000 0.381 81 N N -1.254 117.452 118.700 0.010 0.000 2.735 81 N HA -0.249 4.490 4.740 -0.001 0.000 0.248 81 N C 0.541 176.056 175.510 0.008 0.000 1.083 81 N CA 1.496 54.551 53.050 0.008 0.000 0.703 81 N CB -0.831 37.659 38.487 0.006 0.000 1.005 81 N HN 0.504 nan 8.380 nan 0.000 0.550 82 R N 0.506 121.012 120.500 0.010 0.000 2.236 82 R HA 0.107 4.447 4.340 -0.001 0.000 0.208 82 R C 1.654 177.960 176.300 0.011 0.000 1.036 82 R CA 0.823 56.929 56.100 0.010 0.000 1.001 82 R CB 0.027 30.334 30.300 0.012 0.000 0.896 82 R HN 0.489 nan 8.270 nan 0.000 0.464 83 G N 1.397 110.204 108.800 0.012 0.000 2.593 83 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.237 83 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.237 83 G C -0.110 174.798 174.900 0.014 0.000 1.312 83 G CA -0.559 44.548 45.100 0.011 0.000 0.896 83 G HN 0.165 nan 8.290 nan 0.000 0.574 84 I N 0.961 121.538 120.570 0.013 0.000 2.668 84 I HA 0.222 4.392 4.170 -0.001 0.000 0.285 84 I C 0.745 176.871 176.117 0.016 0.000 1.168 84 I CA 0.410 61.719 61.300 0.014 0.000 1.424 84 I CB 0.073 38.081 38.000 0.012 0.000 1.377 84 I HN 0.339 nan 8.210 nan 0.000 0.560 85 L N 5.963 127.197 121.223 0.019 0.000 2.341 85 L HA 0.346 4.685 4.340 -0.001 0.000 0.278 85 L C 0.298 177.180 176.870 0.021 0.000 1.005 85 L CA -0.475 54.377 54.840 0.021 0.000 0.818 85 L CB 1.816 43.891 42.059 0.026 0.000 1.259 85 L HN 0.557 nan 8.230 nan 0.000 0.418 86 S N 4.289 120.001 115.700 0.020 0.000 2.549 86 S HA 0.296 4.766 4.470 -0.001 0.000 0.279 86 S C -2.039 172.574 174.600 0.022 0.000 1.321 86 S CA -1.029 57.183 58.200 0.020 0.000 1.054 86 S CB 0.526 63.737 63.200 0.018 0.000 0.899 86 S HN 0.387 nan 8.310 nan 0.000 0.497 87 P HA 0.139 nan 4.420 nan 0.000 0.268 87 P C 0.483 177.796 177.300 0.021 0.000 1.204 87 P CA -0.507 62.607 63.100 0.022 0.000 0.768 87 P CB -0.201 31.512 31.700 0.022 0.000 0.842 88 C N 1.288 120.600 119.300 0.020 0.000 2.633 88 C HA 0.432 4.891 4.460 -0.001 0.000 0.345 88 C C 2.364 177.362 174.990 0.013 0.000 1.384 88 C CA 0.423 59.451 59.018 0.017 0.000 2.418 88 C CB -0.647 27.102 27.740 0.016 0.000 2.425 88 C HN 0.747 nan 8.230 nan 0.000 0.705 89 G N 0.111 108.917 108.800 0.010 0.000 2.422 89 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 89 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 89 G C 1.783 176.684 174.900 0.002 0.000 1.146 89 G CA 0.908 46.013 45.100 0.008 0.000 0.769 89 G HN 0.962 nan 8.290 nan 0.000 0.547 90 R N -0.544 119.951 120.500 -0.007 0.000 2.075 90 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 90 R C 2.538 178.830 176.300 -0.012 0.000 1.126 90 R CA 1.508 57.596 56.100 -0.019 0.000 0.963 90 R CB -0.632 29.648 30.300 -0.033 0.000 0.858 90 R HN 0.333 nan 8.270 nan 0.000 0.435 91 C N 0.465 119.764 119.300 -0.002 0.000 2.413 91 C HA -0.035 4.424 4.460 -0.001 0.000 0.277 91 C C 2.607 177.607 174.990 0.016 0.000 1.265 91 C CA 0.822 59.844 59.018 0.007 0.000 1.752 91 C CB -0.944 26.804 27.740 0.014 0.000 1.998 91 C HN 0.535 nan 8.230 nan 0.000 0.489 92 R N 0.223 120.734 120.500 0.019 0.000 2.081 92 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 92 R C 2.248 178.567 176.300 0.033 0.000 1.131 92 R CA 1.588 57.705 56.100 0.028 0.000 0.960 92 R CB -0.432 29.884 30.300 0.028 0.000 0.856 92 R HN 0.472 nan 8.270 nan 0.000 0.436 93 Q N 0.794 120.610 119.800 0.027 0.000 2.050 93 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 93 Q C 2.008 178.019 176.000 0.019 0.000 0.980 93 Q CA 1.634 57.458 55.803 0.035 0.000 0.840 93 Q CB -0.084 28.669 28.738 0.025 0.000 0.898 93 Q HN 0.141 nan 8.270 nan 0.000 0.424 94 V N 0.426 120.338 119.914 -0.003 0.000 2.343 94 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 94 V C 2.298 178.405 176.094 0.022 0.000 1.051 94 V CA 1.637 63.928 62.300 -0.015 0.000 1.036 94 V CB -0.616 31.192 31.823 -0.026 0.000 0.654 94 V HN 0.362 nan 8.190 nan 0.000 0.451 95 L N -0.735 120.515 121.223 0.046 0.000 2.046 95 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 95 L C 2.464 179.383 176.870 0.082 0.000 1.077 95 L CA 1.287 56.177 54.840 0.084 0.000 0.747 95 L CB -0.573 41.528 42.059 0.070 0.000 0.896 95 L HN 0.348 nan 8.230 nan 0.000 0.432 96 L N -0.182 121.076 121.223 0.059 0.000 2.046 96 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 96 L C 2.014 178.914 176.870 0.049 0.000 1.077 96 L CA 1.924 56.798 54.840 0.056 0.000 0.747 96 L CB -0.633 41.459 42.059 0.054 0.000 0.896 96 L HN 0.199 nan 8.230 nan 0.000 0.432 97 D N -0.778 119.650 120.400 0.047 0.000 2.183 97 D HA -0.080 4.559 4.640 -0.001 0.000 0.203 97 D C 2.193 178.498 176.300 0.008 0.000 0.969 97 D CA 1.359 55.392 54.000 0.055 0.000 0.842 97 D CB 0.149 40.999 40.800 0.084 0.000 0.957 97 D HN 0.402 nan 8.370 nan 0.000 0.484 98 L N -0.786 120.411 121.223 -0.045 0.000 2.515 98 L HA 0.095 4.434 4.340 -0.001 0.000 0.223 98 L C 0.435 177.044 176.870 -0.436 0.000 1.079 98 L CA 0.465 55.182 54.840 -0.205 0.000 0.857 98 L CB 0.469 42.405 42.059 -0.205 0.000 1.050 98 L HN 0.009 nan 8.230 nan 0.000 0.476 99 H N -0.077 119.002 119.070 0.016 0.000 2.514 99 H HA 0.182 4.737 4.556 -0.001 0.000 0.226 99 H C -1.824 173.514 175.328 0.017 0.000 1.421 99 H CA -1.212 54.845 56.048 0.014 0.000 1.394 99 H CB 0.825 30.593 29.762 0.010 0.000 1.701 99 H HN -0.026 nan 8.280 nan 0.000 0.515 100 P HA -0.114 nan 4.420 nan 0.000 0.220 100 P C 1.450 178.788 177.300 0.063 0.000 1.144 100 P CA 1.147 64.285 63.100 0.062 0.000 0.800 100 P CB 0.127 31.849 31.700 0.036 0.000 0.772 101 G N -0.835 108.011 108.800 0.076 0.000 3.042 101 G HA2 0.106 4.065 3.960 -0.001 0.000 0.212 101 G HA3 0.106 4.065 3.960 -0.001 0.000 0.212 101 G C 0.608 175.541 174.900 0.055 0.000 1.166 101 G CA -0.272 44.863 45.100 0.059 0.000 0.767 101 G HN 0.283 nan 8.290 nan 0.000 0.546 102 I N 0.286 120.897 120.570 0.068 0.000 2.823 102 I HA 0.357 4.526 4.170 -0.001 0.000 0.290 102 I C -0.224 175.911 176.117 0.030 0.000 1.091 102 I CA -0.425 60.898 61.300 0.040 0.000 1.365 102 I CB 0.943 38.964 38.000 0.036 0.000 1.427 102 I HN -0.104 nan 8.210 nan 0.000 0.583 103 K N 4.938 125.348 120.400 0.017 0.000 2.318 103 K HA 0.739 5.058 4.320 -0.001 0.000 0.249 103 K C -1.330 175.278 176.600 0.013 0.000 0.942 103 K CA -0.855 55.442 56.287 0.016 0.000 0.808 103 K CB 1.998 34.506 32.500 0.013 0.000 1.189 103 K HN 0.607 nan 8.250 nan 0.000 0.428 104 A N 2.797 125.627 122.820 0.015 0.000 2.355 104 A HA 0.534 4.854 4.320 -0.001 0.000 0.317 104 A C -0.661 176.930 177.584 0.013 0.000 1.094 104 A CA -0.788 51.258 52.037 0.014 0.000 0.764 104 A CB 0.618 19.628 19.000 0.018 0.000 1.230 104 A HN 0.544 nan 8.150 nan 0.000 0.448 105 I N 3.566 124.143 120.570 0.012 0.000 2.352 105 I HA 0.371 4.540 4.170 -0.001 0.000 0.290 105 I C 0.338 176.462 176.117 0.012 0.000 1.036 105 I CA 0.195 61.501 61.300 0.011 0.000 1.336 105 I CB 0.454 38.460 38.000 0.009 0.000 1.407 105 I HN 0.544 nan 8.210 nan 0.000 0.497 106 V N 4.449 124.370 119.914 0.012 0.000 3.158 106 V HA 0.622 4.741 4.120 -0.001 0.000 0.311 106 V C -0.382 175.719 176.094 0.011 0.000 1.181 106 V CA -1.216 61.092 62.300 0.012 0.000 1.054 106 V CB 2.331 34.162 31.823 0.013 0.000 1.085 106 V HN 0.572 nan 8.190 nan 0.000 0.446 107 K N 1.655 122.062 120.400 0.011 0.000 2.156 107 K HA 0.458 4.777 4.320 -0.001 0.000 0.271 107 K C -0.819 175.786 176.600 0.009 0.000 0.995 107 K CA -0.536 55.756 56.287 0.009 0.000 0.890 107 K CB 1.275 33.780 32.500 0.009 0.000 1.073 107 K HN 0.989 nan 8.250 nan 0.000 0.454 108 D N 0.498 120.902 120.400 0.008 0.000 2.469 108 D HA -0.026 4.614 4.640 -0.001 0.000 0.278 108 D C 1.089 177.393 176.300 0.007 0.000 1.231 108 D CA -0.440 53.565 54.000 0.008 0.000 1.075 108 D CB 0.025 40.830 40.800 0.007 0.000 1.121 108 D HN 0.377 nan 8.370 nan 0.000 0.571 109 S N -0.790 114.914 115.700 0.007 0.000 2.374 109 S HA -0.260 4.209 4.470 -0.001 0.000 0.227 109 S C 0.985 175.589 174.600 0.006 0.000 1.037 109 S CA 1.554 59.757 58.200 0.006 0.000 1.024 109 S CB -0.763 62.440 63.200 0.006 0.000 0.861 109 S HN 0.495 nan 8.310 nan 0.000 0.456 110 D N 1.425 121.829 120.400 0.005 0.000 2.336 110 D HA 0.362 5.002 4.640 -0.001 0.000 0.229 110 D C 1.276 177.579 176.300 0.005 0.000 1.061 110 D CA 0.778 54.781 54.000 0.005 0.000 0.875 110 D CB -0.361 40.441 40.800 0.004 0.000 0.904 110 D HN 0.615 nan 8.370 nan 0.000 0.525 111 G N 0.529 109.332 108.800 0.006 0.000 2.179 111 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.257 111 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.257 111 G C 0.119 175.023 174.900 0.006 0.000 1.010 111 G CA -0.092 45.012 45.100 0.006 0.000 0.736 111 G HN 0.193 nan 8.290 nan 0.000 0.513 112 Q N -0.178 119.625 119.800 0.006 0.000 2.230 112 Q HA 0.416 4.755 4.340 -0.001 0.000 0.253 112 Q C -2.370 173.634 176.000 0.006 0.000 0.919 112 Q CA -2.098 53.708 55.803 0.005 0.000 0.908 112 Q CB 1.376 30.117 28.738 0.005 0.000 1.245 112 Q HN 0.163 nan 8.270 nan 0.000 0.437 113 P HA 0.026 nan 4.420 nan 0.000 0.265 113 P C -0.558 176.746 177.300 0.006 0.000 1.193 113 P CA 0.444 63.547 63.100 0.006 0.000 0.765 113 P CB 0.602 32.306 31.700 0.005 0.000 0.823 114 T N 1.783 116.341 114.554 0.007 0.000 3.041 114 T HA 0.631 4.981 4.350 -0.001 0.000 0.321 114 T C -1.359 173.346 174.700 0.009 0.000 1.184 114 T CA -0.608 61.497 62.100 0.008 0.000 1.050 114 T CB 0.542 69.415 68.868 0.008 0.000 1.159 114 T HN 0.249 nan 8.240 nan 0.000 0.469 115 A N 3.994 126.819 122.820 0.008 0.000 2.320 115 A HA 0.724 5.043 4.320 -0.001 0.000 0.287 115 A C -0.343 177.248 177.584 0.011 0.000 1.181 115 A CA -0.377 51.665 52.037 0.009 0.000 0.831 115 A CB 0.318 19.323 19.000 0.008 0.000 1.102 115 A HN 0.803 nan 8.150 nan 0.000 0.513 116 V N 2.049 121.970 119.914 0.013 0.000 2.680 116 V HA 0.655 4.774 4.120 -0.001 0.000 0.309 116 V C 0.996 177.100 176.094 0.017 0.000 1.052 116 V CA -0.442 61.867 62.300 0.014 0.000 0.908 116 V CB 1.788 33.620 31.823 0.015 0.000 1.001 116 V HN 1.138 nan 8.190 nan 0.000 0.431 117 G N 1.907 110.718 108.800 0.018 0.000 2.441 117 G HA2 0.278 4.238 3.960 -0.001 0.000 0.243 117 G HA3 0.278 4.238 3.960 -0.001 0.000 0.243 117 G C 0.960 175.875 174.900 0.024 0.000 1.281 117 G CA -0.309 44.803 45.100 0.021 0.000 0.854 117 G HN 0.694 nan 8.290 nan 0.000 0.560 118 I N 1.946 122.533 120.570 0.029 0.000 2.248 118 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 118 I C 2.501 178.637 176.117 0.032 0.000 1.107 118 I CA 1.402 62.722 61.300 0.033 0.000 1.373 118 I CB -0.300 37.726 38.000 0.043 0.000 1.055 118 I HN 0.630 nan 8.210 nan 0.000 0.418 119 R N 0.292 120.810 120.500 0.030 0.000 2.120 119 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 119 R C 1.875 178.190 176.300 0.026 0.000 1.123 119 R CA 1.468 57.585 56.100 0.028 0.000 0.975 119 R CB -0.208 30.107 30.300 0.025 0.000 0.866 119 R HN 0.370 nan 8.270 nan 0.000 0.446 120 E N 0.554 120.768 120.200 0.023 0.000 2.268 120 E HA -0.078 4.272 4.350 -0.001 0.000 0.195 120 E C 1.568 178.181 176.600 0.022 0.000 0.995 120 E CA 0.745 57.157 56.400 0.021 0.000 0.836 120 E CB 0.051 29.762 29.700 0.018 0.000 0.763 120 E HN 0.288 nan 8.360 nan 0.000 0.491 121 L N -0.505 120.732 121.223 0.024 0.000 2.558 121 L HA 0.103 4.443 4.340 -0.001 0.000 0.225 121 L C 0.296 177.182 176.870 0.027 0.000 1.128 121 L CA 0.001 54.855 54.840 0.024 0.000 0.868 121 L CB 0.392 42.465 42.059 0.024 0.000 1.006 121 L HN 0.073 nan 8.230 nan 0.000 0.454 122 L N 0.579 121.821 121.223 0.031 0.000 2.511 122 L HA 0.459 4.798 4.340 -0.001 0.000 0.252 122 L C -2.510 174.383 176.870 0.038 0.000 1.542 122 L CA -1.560 53.302 54.840 0.037 0.000 0.822 122 L CB 0.588 42.673 42.059 0.044 0.000 1.050 122 L HN -0.217 nan 8.230 nan 0.000 0.516 123 P HA 0.186 nan 4.420 nan 0.000 0.266 123 P C 0.367 177.689 177.300 0.037 0.000 1.195 123 P CA 0.402 63.520 63.100 0.030 0.000 0.768 123 P CB 0.553 32.268 31.700 0.025 0.000 0.838 124 S N 0.292 116.012 115.700 0.034 0.000 3.549 124 S HA -0.158 4.311 4.470 -0.001 0.000 0.366 124 S C 0.956 175.591 174.600 0.059 0.000 1.012 124 S CA 0.646 58.870 58.200 0.040 0.000 1.141 124 S CB -1.925 61.298 63.200 0.039 0.000 0.910 124 S HN 0.932 nan 8.310 nan 0.000 0.471 125 G N 0.178 109.014 108.800 0.059 0.000 2.491 125 G HA2 0.319 4.279 3.960 -0.001 0.000 0.238 125 G HA3 0.319 4.279 3.960 -0.001 0.000 0.238 125 G C -0.297 174.672 174.900 0.115 0.000 1.277 125 G CA -0.420 44.733 45.100 0.089 0.000 0.851 125 G HN 0.497 nan 8.290 nan 0.000 0.573 126 Y N 2.187 122.513 120.300 0.043 0.000 2.526 126 Y HA 0.300 4.850 4.550 -0.001 0.000 0.330 126 Y C 0.085 176.035 175.900 0.083 0.000 1.156 126 Y CA -0.177 57.958 58.100 0.060 0.000 1.419 126 Y CB 0.803 39.302 38.460 0.064 0.000 1.250 126 Y HN 0.246 nan 8.280 nan 0.000 0.540 127 V N 8.827 128.397 119.914 -0.573 0.000 2.304 127 V HA 0.040 4.159 4.120 -0.001 0.000 0.269 127 V C -0.033 175.681 176.094 -0.633 0.000 1.036 127 V CA -0.862 61.186 62.300 -0.421 0.000 0.840 127 V CB -0.570 31.113 31.823 -0.233 0.000 1.036 127 V HN 0.885 nan 8.190 nan 0.000 0.466 128 W N 0.000 120.977 121.300 -0.539 0.000 2.388 128 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 128 W CA 0.000 57.177 57.345 -0.280 0.000 1.226 128 W CB 0.000 29.473 29.460 0.022 0.000 1.126 128 W HN 0.000 nan 8.180 nan 0.000 0.535