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 1ixr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRYLRGLVL KKEAGGFVLL AGGVGFFLQA PTPFLQALEE GKEVGVHTHL DATA SEQUENCE LLKEEGLSLY GFPDEENLAL FELLLSVSGV GPKVALALLS ALPPRLLARA DATA SEQUENCE LLEGDARLLT SASGVGRRLA ERIALELKGK VPPHL 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 I N 2.983 123.501 120.570 -0.087 0.000 2.441 2 I HA 0.347 4.521 4.170 0.006 0.000 0.287 2 I C 1.254 177.336 176.117 -0.057 0.000 1.049 2 I CA 0.416 61.656 61.300 -0.100 0.000 1.381 2 I CB 1.212 39.081 38.000 -0.218 0.000 1.409 2 I HN 0.341 nan 8.210 nan 0.000 0.523 3 R N 4.084 124.588 120.500 0.007 0.000 2.412 3 R HA 0.246 4.589 4.340 0.006 0.000 0.212 3 R C -0.939 175.465 176.300 0.173 0.000 0.878 3 R CA 0.106 56.254 56.100 0.080 0.000 1.022 3 R CB 0.424 30.773 30.300 0.082 0.000 1.265 3 R HN 0.572 nan 8.270 nan 0.000 0.620 4 Y N -0.110 120.170 120.300 -0.033 0.000 2.457 4 Y HA 0.621 5.174 4.550 0.005 0.000 0.343 4 Y C -1.976 173.872 175.900 -0.087 0.000 0.994 4 Y CA -1.533 56.529 58.100 -0.064 0.000 1.031 4 Y CB 1.644 40.072 38.460 -0.052 0.000 1.246 4 Y HN -0.092 nan 8.280 nan 0.000 0.449 5 L N 6.493 127.343 121.223 -0.621 0.000 2.438 5 L HA 0.599 4.942 4.340 0.006 0.000 0.270 5 L C -1.289 175.204 176.870 -0.627 0.000 0.972 5 L CA -0.593 53.970 54.840 -0.462 0.000 0.831 5 L CB 1.865 43.734 42.059 -0.316 0.000 1.273 5 L HN 0.734 nan 8.230 nan 0.000 0.405 6 R N 3.316 123.566 120.500 -0.417 0.000 2.473 6 R HA 0.807 5.150 4.340 0.006 0.000 0.303 6 R C -0.894 175.369 176.300 -0.063 0.000 1.002 6 R CA -0.137 55.797 56.100 -0.276 0.000 0.884 6 R CB 1.467 31.647 30.300 -0.199 0.000 1.173 6 R HN 0.821 nan 8.270 nan 0.000 0.464 7 G N 2.517 111.308 108.800 -0.016 0.000 2.489 7 G HA2 0.220 4.183 3.960 0.006 0.000 0.305 7 G HA3 0.220 4.183 3.960 0.006 0.000 0.305 7 G C -1.998 172.928 174.900 0.043 0.000 1.311 7 G CA -0.909 44.212 45.100 0.034 0.000 0.813 7 G HN 0.458 nan 8.290 nan 0.000 0.480 8 L N 0.671 121.922 121.223 0.047 0.000 2.410 8 L HA 0.522 4.865 4.340 0.006 0.000 0.273 8 L C 0.409 177.315 176.870 0.061 0.000 1.152 8 L CA -0.154 54.707 54.840 0.035 0.000 0.855 8 L CB 1.286 43.362 42.059 0.028 0.000 1.129 8 L HN 0.262 nan 8.230 nan 0.000 0.463 9 V N 7.728 127.651 119.914 0.015 0.000 2.326 9 V HA -0.002 4.121 4.120 0.006 0.000 0.249 9 V C 1.272 177.394 176.094 0.047 0.000 1.114 9 V CA 0.028 62.340 62.300 0.020 0.000 1.028 9 V CB 0.276 31.997 31.823 -0.170 0.000 1.170 9 V HN 0.851 nan 8.190 nan 0.000 0.494 10 L N 3.821 125.104 121.223 0.101 0.000 2.131 10 L HA 0.033 4.376 4.340 0.006 0.000 0.210 10 L C 1.206 178.119 176.870 0.071 0.000 1.092 10 L CA 1.769 56.653 54.840 0.072 0.000 0.759 10 L CB 0.089 42.192 42.059 0.074 0.000 0.903 10 L HN 0.625 nan 8.230 nan 0.000 0.435 11 K N -0.121 120.350 120.400 0.118 0.000 2.589 11 K HA 0.148 4.471 4.320 0.006 0.000 0.298 11 K C -0.872 175.819 176.600 0.151 0.000 1.136 11 K CA -0.492 55.853 56.287 0.097 0.000 1.020 11 K CB 0.622 33.164 32.500 0.070 0.000 1.345 11 K HN -0.189 nan 8.250 nan 0.000 0.478 12 K N 2.040 122.494 120.400 0.089 0.000 2.286 12 K HA -0.039 4.284 4.320 0.006 0.000 0.256 12 K C 0.656 177.334 176.600 0.129 0.000 0.999 12 K CA 0.856 57.212 56.287 0.114 0.000 0.908 12 K CB 0.837 33.339 32.500 0.004 0.000 0.981 12 K HN 0.847 nan 8.250 nan 0.000 0.500 13 E N -0.843 119.451 120.200 0.156 0.000 2.330 13 E HA 0.111 4.465 4.350 0.006 0.000 0.204 13 E C 0.391 177.046 176.600 0.092 0.000 1.024 13 E CA 0.369 56.835 56.400 0.110 0.000 1.545 13 E CB 0.355 30.116 29.700 0.102 0.000 3.224 13 E HN 0.490 nan 8.360 nan 0.000 1.075 14 A N 0.176 123.072 122.820 0.127 0.000 2.942 14 A HA 0.446 4.769 4.320 0.006 0.000 0.188 14 A C 1.579 179.229 177.584 0.110 0.000 1.448 14 A CA 0.353 52.447 52.037 0.096 0.000 1.639 14 A CB -0.280 18.765 19.000 0.074 0.000 1.513 14 A HN 0.458 nan 8.150 nan 0.000 0.640 15 G N -0.638 108.255 108.800 0.155 0.000 3.443 15 G HA2 0.547 4.510 3.960 0.006 0.000 0.252 15 G HA3 0.547 4.510 3.960 0.006 0.000 0.252 15 G C 0.498 175.480 174.900 0.138 0.000 1.015 15 G CA 1.224 46.403 45.100 0.132 0.000 0.891 15 G HN 1.496 nan 8.290 nan 0.000 0.510 16 G N -0.259 108.691 108.800 0.251 0.000 2.911 16 G HA2 0.741 4.705 3.960 0.006 0.000 0.299 16 G HA3 0.741 4.705 3.960 0.006 0.000 0.299 16 G C -1.361 173.797 174.900 0.430 0.000 1.283 16 G CA -0.632 44.558 45.100 0.150 0.000 0.805 16 G HN 0.778 nan 8.290 nan 0.000 0.548 17 F N -2.382 117.709 119.950 0.236 0.000 2.770 17 F HA 0.714 5.246 4.527 0.007 0.000 0.313 17 F C -1.622 174.360 175.800 0.304 0.000 1.154 17 F CA -1.408 56.733 58.000 0.236 0.000 0.923 17 F CB 1.250 40.297 39.000 0.078 0.000 1.301 17 F HN 0.457 nan 8.300 nan 0.000 0.449 18 V N 3.011 123.253 119.914 0.548 0.000 2.398 18 V HA 0.538 4.662 4.120 0.006 0.000 0.286 18 V C -0.653 175.686 176.094 0.409 0.000 1.026 18 V CA -0.661 61.861 62.300 0.369 0.000 0.868 18 V CB 1.485 33.447 31.823 0.232 0.000 0.982 18 V HN 0.862 nan 8.190 nan 0.000 0.443 19 L N 5.574 126.991 121.223 0.323 0.000 2.322 19 L HA 0.643 4.986 4.340 0.006 0.000 0.281 19 L C -0.886 176.114 176.870 0.216 0.000 1.014 19 L CA -0.787 54.252 54.840 0.330 0.000 0.815 19 L CB 1.607 43.910 42.059 0.406 0.000 1.247 19 L HN 0.578 nan 8.230 nan 0.000 0.421 20 L N 5.374 126.685 121.223 0.146 0.000 2.281 20 L HA 0.542 4.886 4.340 0.006 0.000 0.285 20 L C 0.103 177.032 176.870 0.099 0.000 1.074 20 L CA 0.339 55.225 54.840 0.078 0.000 0.817 20 L CB 1.291 43.377 42.059 0.045 0.000 1.168 20 L HN 0.724 nan 8.230 nan 0.000 0.434 21 A N 4.301 127.178 122.820 0.095 0.000 3.204 21 A HA 0.604 4.927 4.320 0.006 0.000 0.327 21 A C 0.583 178.212 177.584 0.075 0.000 0.998 21 A CA 0.015 52.141 52.037 0.148 0.000 0.891 21 A CB -0.377 18.855 19.000 0.386 0.000 1.061 21 A HN 1.238 nan 8.150 nan 0.000 0.478 22 G N -0.003 108.819 108.800 0.036 0.000 2.531 22 G HA2 0.249 4.212 3.960 0.006 0.000 0.283 22 G HA3 0.249 4.212 3.960 0.006 0.000 0.283 22 G C 1.344 176.233 174.900 -0.018 0.000 1.068 22 G CA 0.674 45.784 45.100 0.017 0.000 1.273 22 G HN 2.446 nan 8.290 nan 0.000 0.532 23 G N -2.209 106.571 108.800 -0.032 0.000 2.168 23 G HA2 0.030 3.993 3.960 0.006 0.000 0.263 23 G HA3 0.030 3.993 3.960 0.006 0.000 0.263 23 G C 0.377 175.215 174.900 -0.103 0.000 0.977 23 G CA 0.740 45.808 45.100 -0.053 0.000 0.659 23 G HN 1.916 nan 8.290 nan 0.000 0.533 24 V N 0.193 120.009 119.914 -0.163 0.000 2.524 24 V HA 0.685 4.809 4.120 0.006 0.000 0.297 24 V C 0.733 176.588 176.094 -0.398 0.000 1.035 24 V CA -0.328 61.780 62.300 -0.319 0.000 0.867 24 V CB 1.689 33.219 31.823 -0.488 0.000 1.004 24 V HN 0.821 nan 8.190 nan 0.000 0.426 25 G N 4.214 112.846 108.800 -0.280 0.000 2.439 25 G HA2 0.445 4.408 3.960 0.006 0.000 0.298 25 G HA3 0.445 4.408 3.960 0.006 0.000 0.298 25 G C -0.666 174.120 174.900 -0.190 0.000 1.044 25 G CA 0.074 45.075 45.100 -0.164 0.000 1.168 25 G HN 0.354 nan 8.290 nan 0.000 0.433 26 F N 1.764 121.724 119.950 0.017 0.000 2.384 26 F HA 0.482 5.012 4.527 0.005 0.000 0.338 26 F C 0.076 175.869 175.800 -0.012 0.000 1.103 26 F CA -1.157 56.833 58.000 -0.016 0.000 1.157 26 F CB 1.582 40.545 39.000 -0.062 0.000 1.167 26 F HN 0.404 nan 8.300 nan 0.000 0.529 27 F N 5.009 124.974 119.950 0.025 0.000 2.402 27 F HA 0.685 5.215 4.527 0.004 0.000 0.355 27 F C -1.789 173.825 175.800 -0.309 0.000 1.123 27 F CA -1.191 56.718 58.000 -0.153 0.000 1.021 27 F CB 0.568 39.500 39.000 -0.114 0.000 1.160 27 F HN 0.160 nan 8.300 nan 0.000 0.451 28 L N 5.342 125.689 121.223 -1.461 0.000 2.346 28 L HA 0.497 4.841 4.340 0.006 0.000 0.274 28 L C -0.169 175.809 176.870 -1.487 0.000 1.007 28 L CA -0.631 53.365 54.840 -1.406 0.000 0.818 28 L CB 1.883 43.280 42.059 -1.104 0.000 1.284 28 L HN 0.578 nan 8.230 nan 0.000 0.424 29 Q N 1.112 120.278 119.800 -1.055 0.000 2.260 29 Q HA 0.872 5.215 4.340 0.006 0.000 0.238 29 Q C -0.690 175.048 176.000 -0.436 0.000 0.948 29 Q CA -0.572 54.896 55.803 -0.559 0.000 0.895 29 Q CB 1.949 30.518 28.738 -0.283 0.000 1.218 29 Q HN 0.817 nan 8.270 nan 0.000 0.470 30 A N 1.470 124.135 122.820 -0.259 0.000 2.586 30 A HA 0.541 4.865 4.320 0.006 0.000 0.291 30 A C -2.806 174.689 177.584 -0.148 0.000 1.062 30 A CA -1.297 50.522 52.037 -0.364 0.000 0.666 30 A CB 0.794 19.750 19.000 -0.073 0.000 1.281 30 A HN 0.441 nan 8.150 nan 0.000 0.421 31 P HA 0.190 nan 4.420 nan 0.000 0.264 31 P C 0.981 178.358 177.300 0.128 0.000 1.193 31 P CA 0.566 63.697 63.100 0.051 0.000 0.763 31 P CB 0.590 32.370 31.700 0.134 0.000 0.810 32 T N 5.036 119.645 114.554 0.092 0.000 2.594 32 T HA -0.200 4.153 4.350 0.006 0.000 0.266 32 T C -0.849 173.900 174.700 0.081 0.000 1.070 32 T CA 2.144 64.291 62.100 0.079 0.000 1.166 32 T CB -2.087 66.818 68.868 0.061 0.000 0.862 32 T HN 0.481 nan 8.240 nan 0.000 0.436 33 P HA -0.149 nan 4.420 nan 0.000 0.208 33 P C 1.361 178.716 177.300 0.093 0.000 1.180 33 P CA 1.070 64.221 63.100 0.086 0.000 0.935 33 P CB -0.333 31.433 31.700 0.110 0.000 0.785 34 F N -0.112 119.853 119.950 0.025 0.000 2.063 34 F HA -0.315 4.216 4.527 0.006 0.000 0.297 34 F C 2.189 177.979 175.800 -0.015 0.000 1.099 34 F CA 1.542 59.550 58.000 0.014 0.000 1.220 34 F CB -1.042 37.974 39.000 0.027 0.000 0.972 34 F HN -0.209 nan 8.300 nan 0.000 0.487 35 L N -0.045 121.210 121.223 0.052 0.000 2.010 35 L HA -0.374 3.969 4.340 0.006 0.000 0.219 35 L C 2.583 179.343 176.870 -0.183 0.000 1.077 35 L CA 2.334 57.139 54.840 -0.058 0.000 0.773 35 L CB -0.837 41.270 42.059 0.079 0.000 0.892 35 L HN 0.414 nan 8.230 nan 0.000 0.436 36 Q N -1.071 118.664 119.800 -0.108 0.000 2.046 36 Q HA -0.188 4.155 4.340 0.006 0.000 0.200 36 Q C 2.306 178.206 176.000 -0.168 0.000 0.975 36 Q CA 1.445 57.184 55.803 -0.106 0.000 0.836 36 Q CB -0.297 28.412 28.738 -0.049 0.000 0.896 36 Q HN 0.601 nan 8.270 nan 0.000 0.428 37 A N 1.543 124.250 122.820 -0.189 0.000 1.884 37 A HA -0.188 4.135 4.320 0.006 0.000 0.219 37 A C 1.218 178.621 177.584 -0.302 0.000 1.197 37 A CA 0.749 52.664 52.037 -0.205 0.000 0.637 37 A CB -1.071 17.819 19.000 -0.182 0.000 0.827 37 A HN 0.386 nan 8.150 nan 0.000 0.450 38 L N 1.580 122.483 121.223 -0.533 0.000 2.776 38 L HA -0.050 4.293 4.340 0.006 0.000 0.283 38 L C 0.456 177.114 176.870 -0.353 0.000 1.194 38 L CA 0.743 55.227 54.840 -0.593 0.000 0.947 38 L CB -0.446 41.096 42.059 -0.862 0.000 1.255 38 L HN 0.566 nan 8.230 nan 0.000 0.481 39 E N 4.836 124.874 120.200 -0.270 0.000 2.081 39 E HA 0.308 4.662 4.350 0.006 0.000 0.276 39 E C -0.772 175.728 176.600 -0.167 0.000 0.950 39 E CA -0.711 55.581 56.400 -0.179 0.000 0.776 39 E CB 0.610 30.236 29.700 -0.123 0.000 1.094 39 E HN 0.722 nan 8.360 nan 0.000 0.402 40 E N 2.598 122.712 120.200 -0.142 0.000 2.373 40 E HA 0.327 4.681 4.350 0.006 0.000 0.267 40 E C 0.640 177.199 176.600 -0.068 0.000 1.032 40 E CA -0.165 56.170 56.400 -0.108 0.000 0.889 40 E CB 0.826 30.482 29.700 -0.072 0.000 0.984 40 E HN 0.847 nan 8.360 nan 0.000 0.425 41 G N 2.365 111.135 108.800 -0.050 0.000 2.218 41 G HA2 -0.228 3.736 3.960 0.006 0.000 0.216 41 G HA3 -0.228 3.736 3.960 0.006 0.000 0.216 41 G C 0.102 174.984 174.900 -0.031 0.000 0.994 41 G CA 0.202 45.284 45.100 -0.031 0.000 0.637 41 G HN 0.509 nan 8.290 nan 0.000 0.505 42 K N 0.010 120.382 120.400 -0.046 0.000 2.307 42 K HA 0.636 4.959 4.320 0.006 0.000 0.239 42 K C -0.064 176.514 176.600 -0.035 0.000 1.083 42 K CA -0.825 55.439 56.287 -0.037 0.000 0.913 42 K CB 1.528 34.002 32.500 -0.043 0.000 1.322 42 K HN 0.164 nan 8.250 nan 0.000 0.514 43 E N 0.637 120.824 120.200 -0.023 0.000 2.312 43 E HA 0.423 4.776 4.350 0.006 0.000 0.259 43 E C -1.563 175.025 176.600 -0.022 0.000 1.122 43 E CA -0.662 55.731 56.400 -0.012 0.000 0.922 43 E CB 1.581 31.284 29.700 0.005 0.000 1.109 43 E HN 0.232 nan 8.360 nan 0.000 0.442 44 V N 0.720 120.628 119.914 -0.010 0.000 3.088 44 V HA 0.559 4.682 4.120 0.006 0.000 0.272 44 V C -1.237 174.843 176.094 -0.025 0.000 1.611 44 V CA 0.009 62.308 62.300 -0.001 0.000 0.990 44 V CB 1.661 33.471 31.823 -0.022 0.000 1.234 44 V HN 0.743 nan 8.190 nan 0.000 0.453 45 G N 2.718 111.500 108.800 -0.030 0.000 2.448 45 G HA2 0.804 4.767 3.960 0.006 0.000 0.324 45 G HA3 0.804 4.767 3.960 0.006 0.000 0.324 45 G C -1.003 173.784 174.900 -0.187 0.000 1.203 45 G CA -0.224 44.730 45.100 -0.244 0.000 0.954 45 G HN 1.874 nan 8.290 nan 0.000 0.480 46 V N 0.707 120.386 119.914 -0.392 0.000 2.697 46 V HA 0.488 4.612 4.120 0.006 0.000 0.300 46 V C -1.254 174.732 176.094 -0.180 0.000 1.115 46 V CA -1.171 61.020 62.300 -0.182 0.000 0.912 46 V CB 0.893 32.702 31.823 -0.023 0.000 1.024 46 V HN 0.857 nan 8.190 nan 0.000 0.431 47 H N 3.957 123.134 119.070 0.178 0.000 3.026 47 H HA 0.532 5.091 4.556 0.005 0.000 0.289 47 H C 1.033 176.471 175.328 0.183 0.000 1.022 47 H CA 0.965 57.151 56.048 0.229 0.000 1.477 47 H CB 0.725 30.598 29.762 0.185 0.000 1.510 47 H HN 1.021 nan 8.280 nan 0.000 0.535 48 T N 0.117 114.803 114.554 0.219 0.000 2.922 48 T HA 0.306 4.659 4.350 0.006 0.000 0.281 48 T C -0.516 174.360 174.700 0.294 0.000 1.005 48 T CA -0.895 61.328 62.100 0.204 0.000 0.982 48 T CB 1.815 70.690 68.868 0.012 0.000 1.158 48 T HN 0.755 nan 8.240 nan 0.000 0.566 49 H N 0.975 120.194 119.070 0.247 0.000 3.096 49 H HA 0.396 4.954 4.556 0.004 0.000 0.335 49 H C -1.886 173.609 175.328 0.278 0.000 0.990 49 H CA -0.853 55.371 56.048 0.292 0.000 1.393 49 H CB 1.446 31.497 29.762 0.483 0.000 1.742 49 H HN 0.592 nan 8.280 nan 0.000 0.501 50 L N 6.558 127.731 121.223 -0.083 0.000 2.281 50 L HA 0.366 4.709 4.340 0.006 0.000 0.285 50 L C -1.348 175.609 176.870 0.144 0.000 1.074 50 L CA -0.516 54.347 54.840 0.039 0.000 0.817 50 L CB 0.415 42.432 42.059 -0.070 0.000 1.168 50 L HN 0.537 nan 8.230 nan 0.000 0.434 51 L N 6.772 128.199 121.223 0.340 0.000 2.349 51 L HA 0.590 4.933 4.340 0.006 0.000 0.278 51 L C -0.922 176.071 176.870 0.205 0.000 0.996 51 L CA -0.640 54.424 54.840 0.373 0.000 0.825 51 L CB 1.532 43.929 42.059 0.563 0.000 1.243 51 L HN 0.700 nan 8.230 nan 0.000 0.412 52 L N 3.332 124.640 121.223 0.143 0.000 2.421 52 L HA 0.744 5.088 4.340 0.006 0.000 0.263 52 L C -0.484 176.441 176.870 0.092 0.000 1.122 52 L CA 0.070 54.966 54.840 0.094 0.000 0.804 52 L CB 0.853 42.950 42.059 0.064 0.000 1.150 52 L HN 0.713 nan 8.230 nan 0.000 0.457 53 K N 0.328 120.771 120.400 0.072 0.000 2.507 53 K HA 0.324 4.647 4.320 0.006 0.000 0.284 53 K C 0.400 177.028 176.600 0.047 0.000 1.038 53 K CA -0.817 55.508 56.287 0.064 0.000 0.903 53 K CB 1.390 33.935 32.500 0.075 0.000 1.531 53 K HN 0.543 nan 8.250 nan 0.000 0.430 54 E N 1.543 121.768 120.200 0.041 0.000 2.058 54 E HA -0.201 4.152 4.350 0.006 0.000 0.194 54 E C 1.281 177.900 176.600 0.032 0.000 0.997 54 E CA 1.976 58.395 56.400 0.032 0.000 0.801 54 E CB 0.128 29.845 29.700 0.029 0.000 0.746 54 E HN 0.448 nan 8.360 nan 0.000 0.450 55 E N 0.129 120.351 120.200 0.036 0.000 2.000 55 E HA 0.027 4.380 4.350 0.006 0.000 0.199 55 E C 1.217 177.837 176.600 0.034 0.000 1.011 55 E CA 1.345 57.766 56.400 0.034 0.000 0.836 55 E CB -0.297 29.426 29.700 0.039 0.000 0.778 55 E HN 0.292 nan 8.360 nan 0.000 0.462 56 G N -1.826 106.999 108.800 0.042 0.000 2.325 56 G HA2 0.293 4.257 3.960 0.006 0.000 0.295 56 G HA3 0.293 4.257 3.960 0.006 0.000 0.295 56 G C -1.257 173.673 174.900 0.051 0.000 1.274 56 G CA -0.854 44.271 45.100 0.042 0.000 0.857 56 G HN 0.126 nan 8.290 nan 0.000 0.499 57 L N 0.176 121.429 121.223 0.049 0.000 2.535 57 L HA 0.336 4.679 4.340 0.006 0.000 0.301 57 L C 0.321 177.211 176.870 0.034 0.000 1.275 57 L CA 0.483 55.353 54.840 0.049 0.000 0.843 57 L CB 0.149 42.235 42.059 0.045 0.000 1.094 57 L HN 0.459 nan 8.230 nan 0.000 0.532 58 S N 1.696 117.402 115.700 0.010 0.000 2.626 58 S HA 0.481 4.954 4.470 0.006 0.000 0.275 58 S C -0.863 173.594 174.600 -0.239 0.000 1.175 58 S CA -0.669 57.457 58.200 -0.124 0.000 0.982 58 S CB 1.655 64.818 63.200 -0.061 0.000 1.093 58 S HN 0.258 nan 8.310 nan 0.000 0.472 59 L N 2.646 123.624 121.223 -0.408 0.000 2.375 59 L HA 0.655 4.998 4.340 0.006 0.000 0.268 59 L C -1.319 175.135 176.870 -0.694 0.000 1.058 59 L CA -0.212 54.410 54.840 -0.364 0.000 0.803 59 L CB 0.463 42.319 42.059 -0.339 0.000 1.212 59 L HN 0.684 nan 8.230 nan 0.000 0.451 60 Y N 0.579 120.799 120.300 -0.134 0.000 2.317 60 Y HA 0.549 5.100 4.550 0.003 0.000 0.325 60 Y C 0.449 176.148 175.900 -0.335 0.000 1.066 60 Y CA -0.830 57.074 58.100 -0.327 0.000 1.203 60 Y CB 1.721 40.054 38.460 -0.213 0.000 1.127 60 Y HN 0.587 nan 8.280 nan 0.000 0.451 61 G N 2.323 110.874 108.800 -0.415 0.000 2.389 61 G HA2 0.672 4.635 3.960 0.006 0.000 0.317 61 G HA3 0.672 4.635 3.960 0.006 0.000 0.317 61 G C -1.359 173.170 174.900 -0.618 0.000 1.137 61 G CA -0.245 44.679 45.100 -0.293 0.000 0.870 61 G HN 0.362 nan 8.290 nan 0.000 0.496 62 F N 0.465 120.237 119.950 -0.296 0.000 2.643 62 F HA 0.453 4.982 4.527 0.004 0.000 0.314 62 F C -1.557 173.989 175.800 -0.424 0.000 1.096 62 F CA -1.816 55.910 58.000 -0.458 0.000 0.953 62 F CB 2.998 41.870 39.000 -0.213 0.000 1.345 62 F HN 0.298 nan 8.300 nan 0.000 0.468 63 P HA 0.045 nan 4.420 nan 0.000 0.241 63 P C -1.063 176.422 177.300 0.309 0.000 1.191 63 P CA 0.994 64.110 63.100 0.027 0.000 0.771 63 P CB 0.203 31.983 31.700 0.133 0.000 0.929 64 D N -2.837 117.723 120.400 0.268 0.000 2.694 64 D HA 0.092 4.735 4.640 0.006 0.000 0.260 64 D C 0.504 176.560 176.300 -0.406 0.000 1.250 64 D CA -0.794 53.160 54.000 -0.076 0.000 0.763 64 D CB 0.179 40.961 40.800 -0.030 0.000 1.311 64 D HN -0.287 nan 8.370 nan 0.000 0.420 65 E N -0.432 119.332 120.200 -0.726 0.000 2.219 65 E HA -0.257 4.097 4.350 0.006 0.000 0.198 65 E C 0.996 177.419 176.600 -0.295 0.000 0.998 65 E CA 1.245 57.374 56.400 -0.452 0.000 0.818 65 E CB 0.125 29.616 29.700 -0.347 0.000 0.741 65 E HN 0.474 nan 8.360 nan 0.000 0.477 66 E N 1.415 121.466 120.200 -0.249 0.000 2.000 66 E HA -0.196 4.157 4.350 0.006 0.000 0.199 66 E C 1.740 178.224 176.600 -0.195 0.000 1.011 66 E CA 1.468 57.753 56.400 -0.192 0.000 0.836 66 E CB -0.278 29.366 29.700 -0.092 0.000 0.778 66 E HN 0.130 nan 8.360 nan 0.000 0.462 67 N N 0.282 118.881 118.700 -0.168 0.000 2.069 67 N HA -0.164 4.579 4.740 0.006 0.000 0.191 67 N C 1.806 176.972 175.510 -0.574 0.000 1.031 67 N CA 1.206 54.104 53.050 -0.253 0.000 0.852 67 N CB -0.619 37.815 38.487 -0.089 0.000 1.018 67 N HN 0.184 nan 8.380 nan 0.000 0.423 68 L N 1.709 122.603 121.223 -0.549 0.000 1.978 68 L HA -0.188 4.155 4.340 0.006 0.000 0.218 68 L C 2.185 178.863 176.870 -0.321 0.000 1.075 68 L CA 2.083 56.608 54.840 -0.525 0.000 0.767 68 L CB -1.505 40.477 42.059 -0.129 0.000 0.890 68 L HN 0.163 nan 8.230 nan 0.000 0.434 69 A N -0.542 122.134 122.820 -0.241 0.000 1.892 69 A HA -0.235 4.088 4.320 0.006 0.000 0.218 69 A C 2.333 179.802 177.584 -0.193 0.000 1.188 69 A CA 2.327 54.248 52.037 -0.193 0.000 0.631 69 A CB -0.985 17.888 19.000 -0.212 0.000 0.822 69 A HN 0.569 nan 8.150 nan 0.000 0.447 70 L N -2.206 118.895 121.223 -0.204 0.000 2.093 70 L HA -0.113 4.231 4.340 0.006 0.000 0.208 70 L C 2.411 179.187 176.870 -0.157 0.000 1.085 70 L CA 1.410 56.156 54.840 -0.157 0.000 0.755 70 L CB -0.571 41.414 42.059 -0.123 0.000 0.904 70 L HN 0.488 nan 8.230 nan 0.000 0.435 71 F N 1.155 120.847 119.950 -0.431 0.000 2.069 71 F HA -0.237 4.294 4.527 0.006 0.000 0.298 71 F C 2.406 178.010 175.800 -0.328 0.000 1.113 71 F CA 1.829 59.568 58.000 -0.435 0.000 1.214 71 F CB -0.335 38.173 39.000 -0.821 0.000 0.978 71 F HN 0.071 nan 8.300 nan 0.000 0.474 72 E N -0.094 119.857 120.200 -0.414 0.000 2.077 72 E HA -0.228 4.126 4.350 0.006 0.000 0.193 72 E C 2.122 178.520 176.600 -0.336 0.000 0.989 72 E CA 1.318 57.452 56.400 -0.444 0.000 0.800 72 E CB -0.453 29.150 29.700 -0.162 0.000 0.746 72 E HN 0.382 nan 8.360 nan 0.000 0.452 73 L N 0.989 122.072 121.223 -0.234 0.000 1.994 73 L HA -0.176 4.167 4.340 0.006 0.000 0.208 73 L C 2.093 178.851 176.870 -0.187 0.000 1.071 73 L CA 1.567 56.303 54.840 -0.173 0.000 0.745 73 L CB -0.469 41.512 42.059 -0.129 0.000 0.892 73 L HN 0.151 nan 8.230 nan 0.000 0.431 74 L N -1.141 119.962 121.223 -0.199 0.000 2.079 74 L HA -0.271 4.072 4.340 0.006 0.000 0.210 74 L C 2.515 179.248 176.870 -0.228 0.000 1.081 74 L CA 1.137 55.873 54.840 -0.173 0.000 0.752 74 L CB -0.412 41.574 42.059 -0.122 0.000 0.896 74 L HN 0.355 nan 8.230 nan 0.000 0.433 75 L N -0.450 120.544 121.223 -0.382 0.000 2.187 75 L HA -0.155 4.188 4.340 0.006 0.000 0.213 75 L C 1.485 178.215 176.870 -0.234 0.000 1.100 75 L CA 1.024 55.626 54.840 -0.396 0.000 0.765 75 L CB -0.439 41.237 42.059 -0.639 0.000 0.904 75 L HN 0.384 nan 8.230 nan 0.000 0.437 76 S N -1.285 114.303 115.700 -0.186 0.000 3.681 76 S HA 0.395 4.868 4.470 0.006 0.000 0.203 76 S C 0.319 174.865 174.600 -0.090 0.000 1.408 76 S CA -0.693 57.435 58.200 -0.120 0.000 0.942 76 S CB 0.664 63.803 63.200 -0.102 0.000 1.437 76 S HN 0.033 nan 8.310 nan 0.000 0.482 77 V N 1.205 121.070 119.914 -0.081 0.000 4.763 77 V HA 0.423 4.546 4.120 0.006 0.000 0.146 77 V C 1.282 177.349 176.094 -0.046 0.000 1.198 77 V CA 0.293 62.557 62.300 -0.060 0.000 1.220 77 V CB 0.294 32.081 31.823 -0.060 0.000 1.571 77 V HN 0.604 nan 8.190 nan 0.000 0.595 78 S N -1.187 114.486 115.700 -0.044 0.000 3.556 78 S HA 0.105 4.579 4.470 0.006 0.000 0.136 78 S C 1.014 175.597 174.600 -0.029 0.000 0.816 78 S CA 0.324 58.505 58.200 -0.031 0.000 1.420 78 S CB -0.022 63.164 63.200 -0.023 0.000 1.235 78 S HN 0.699 nan 8.310 nan 0.000 0.338 79 G N 1.915 110.697 108.800 -0.030 0.000 3.161 79 G HA2 0.453 4.416 3.960 0.006 0.000 0.293 79 G HA3 0.453 4.416 3.960 0.006 0.000 0.293 79 G C 0.378 175.253 174.900 -0.041 0.000 0.893 79 G CA -0.024 45.061 45.100 -0.024 0.000 1.756 79 G HN 0.322 nan 8.290 nan 0.000 0.549 80 V N 1.913 121.798 119.914 -0.049 0.000 3.630 80 V HA 0.071 4.195 4.120 0.006 0.000 0.273 80 V C 2.070 178.117 176.094 -0.078 0.000 1.248 80 V CA 0.375 62.624 62.300 -0.086 0.000 1.170 80 V CB -0.541 31.234 31.823 -0.080 0.000 0.899 80 V HN 0.612 nan 8.190 nan 0.000 0.457 81 G N 2.557 111.337 108.800 -0.033 0.000 2.249 81 G HA2 -0.056 3.907 3.960 0.006 0.000 0.281 81 G HA3 -0.056 3.907 3.960 0.006 0.000 0.281 81 G C -1.229 173.676 174.900 0.008 0.000 0.862 81 G CA -0.411 44.688 45.100 -0.000 0.000 1.237 81 G HN 0.366 nan 8.290 nan 0.000 0.340 82 P HA -0.095 nan 4.420 nan 0.000 0.221 82 P C 1.813 179.186 177.300 0.121 0.000 1.145 82 P CA 0.874 64.007 63.100 0.055 0.000 0.795 82 P CB 0.291 31.987 31.700 -0.007 0.000 0.775 83 K N -0.036 120.424 120.400 0.100 0.000 1.965 83 K HA -0.115 4.208 4.320 0.006 0.000 0.214 83 K C 1.825 178.474 176.600 0.081 0.000 1.042 83 K CA 1.804 58.148 56.287 0.096 0.000 0.950 83 K CB -0.824 31.723 32.500 0.079 0.000 0.733 83 K HN -0.162 nan 8.250 nan 0.000 0.441 84 V N 1.704 121.652 119.914 0.057 0.000 2.277 84 V HA -0.359 3.764 4.120 0.006 0.000 0.253 84 V C 2.465 178.596 176.094 0.061 0.000 1.067 84 V CA 2.184 64.511 62.300 0.045 0.000 1.047 84 V CB -1.365 30.470 31.823 0.021 0.000 0.649 84 V HN 0.552 nan 8.190 nan 0.000 0.447 85 A N 0.494 123.359 122.820 0.075 0.000 1.852 85 A HA -0.227 4.097 4.320 0.006 0.000 0.217 85 A C 2.241 179.939 177.584 0.190 0.000 1.215 85 A CA 2.499 54.619 52.037 0.138 0.000 0.641 85 A CB -0.822 18.310 19.000 0.220 0.000 0.838 85 A HN 0.515 nan 8.150 nan 0.000 0.450 86 L N -0.931 120.405 121.223 0.188 0.000 2.079 86 L HA -0.239 4.105 4.340 0.006 0.000 0.210 86 L C 3.113 180.043 176.870 0.099 0.000 1.081 86 L CA 1.031 55.945 54.840 0.124 0.000 0.752 86 L CB -0.873 41.221 42.059 0.057 0.000 0.896 86 L HN 0.521 nan 8.230 nan 0.000 0.433 87 A N 0.829 123.699 122.820 0.085 0.000 1.859 87 A HA -0.238 4.085 4.320 0.006 0.000 0.217 87 A C 2.256 179.878 177.584 0.064 0.000 1.198 87 A CA 1.914 53.991 52.037 0.066 0.000 0.629 87 A CB -0.912 18.120 19.000 0.053 0.000 0.830 87 A HN 0.344 nan 8.150 nan 0.000 0.446 88 L N -1.138 120.123 121.223 0.063 0.000 1.970 88 L HA -0.196 4.147 4.340 0.006 0.000 0.212 88 L C 2.586 179.495 176.870 0.065 0.000 1.071 88 L CA 1.449 56.321 54.840 0.054 0.000 0.751 88 L CB -0.592 41.492 42.059 0.042 0.000 0.889 88 L HN 0.374 nan 8.230 nan 0.000 0.432 89 L N -0.870 120.409 121.223 0.092 0.000 2.349 89 L HA -0.211 4.133 4.340 0.006 0.000 0.220 89 L C 2.379 179.314 176.870 0.108 0.000 1.130 89 L CA 0.812 55.718 54.840 0.109 0.000 0.791 89 L CB -0.136 42.031 42.059 0.179 0.000 0.918 89 L HN 0.212 nan 8.230 nan 0.000 0.444 90 S N -1.449 114.307 115.700 0.093 0.000 2.470 90 S HA 0.109 4.583 4.470 0.006 0.000 0.222 90 S C 1.955 176.594 174.600 0.066 0.000 1.024 90 S CA 0.663 58.913 58.200 0.083 0.000 0.931 90 S CB 0.295 63.539 63.200 0.074 0.000 0.791 90 S HN 0.508 nan 8.310 nan 0.000 0.513 91 A N 0.870 123.724 122.820 0.057 0.000 1.903 91 A HA 0.381 4.705 4.320 0.006 0.000 0.213 91 A C 0.658 178.267 177.584 0.041 0.000 1.185 91 A CA 0.534 52.597 52.037 0.044 0.000 0.628 91 A CB -0.080 18.943 19.000 0.038 0.000 0.830 91 A HN 0.383 nan 8.150 nan 0.000 0.446 92 L N 0.057 121.306 121.223 0.043 0.000 2.346 92 L HA 0.425 4.768 4.340 0.006 0.000 0.276 92 L C -2.760 174.135 176.870 0.042 0.000 1.006 92 L CA -2.343 52.519 54.840 0.037 0.000 0.817 92 L CB 1.863 43.939 42.059 0.028 0.000 1.272 92 L HN -0.055 nan 8.230 nan 0.000 0.421 93 P HA 0.089 nan 4.420 nan 0.000 0.272 93 P C -1.886 175.434 177.300 0.034 0.000 1.223 93 P CA -1.069 62.057 63.100 0.044 0.000 0.784 93 P CB 0.197 31.921 31.700 0.040 0.000 0.923 94 P HA -0.274 nan 4.420 nan 0.000 0.218 94 P C 1.205 178.512 177.300 0.012 0.000 1.154 94 P CA 1.928 65.036 63.100 0.014 0.000 0.872 94 P CB -0.088 31.616 31.700 0.007 0.000 0.790 95 R N 0.005 120.518 120.500 0.021 0.000 2.088 95 R HA -0.115 4.228 4.340 0.006 0.000 0.232 95 R C 2.449 178.758 176.300 0.016 0.000 1.136 95 R CA 1.253 57.366 56.100 0.021 0.000 0.926 95 R CB -2.141 28.173 30.300 0.024 0.000 0.837 95 R HN 0.196 nan 8.270 nan 0.000 0.429 96 L N 1.395 122.628 121.223 0.017 0.000 2.012 96 L HA -0.088 4.256 4.340 0.006 0.000 0.210 96 L C 2.729 179.605 176.870 0.011 0.000 1.073 96 L CA 1.392 56.240 54.840 0.014 0.000 0.748 96 L CB -0.934 41.135 42.059 0.017 0.000 0.891 96 L HN 0.148 nan 8.230 nan 0.000 0.431 97 L N -0.912 120.317 121.223 0.011 0.000 1.933 97 L HA -0.320 4.023 4.340 0.006 0.000 0.220 97 L C 2.676 179.545 176.870 -0.002 0.000 1.078 97 L CA 1.793 56.636 54.840 0.005 0.000 0.773 97 L CB -0.658 41.404 42.059 0.004 0.000 0.890 97 L HN 0.341 nan 8.230 nan 0.000 0.434 98 A N -0.133 122.684 122.820 -0.006 0.000 1.915 98 A HA -0.354 3.970 4.320 0.006 0.000 0.220 98 A C 2.329 179.911 177.584 -0.003 0.000 1.198 98 A CA 2.563 54.594 52.037 -0.009 0.000 0.647 98 A CB -0.850 18.148 19.000 -0.005 0.000 0.825 98 A HN 0.545 nan 8.150 nan 0.000 0.456 99 R N -0.702 119.800 120.500 0.003 0.000 2.096 99 R HA -0.049 4.295 4.340 0.006 0.000 0.235 99 R C 2.296 178.597 176.300 0.001 0.000 1.127 99 R CA 1.479 57.581 56.100 0.003 0.000 0.968 99 R CB -0.400 29.904 30.300 0.006 0.000 0.861 99 R HN 0.478 nan 8.270 nan 0.000 0.440 100 A N 1.066 123.886 122.820 0.001 0.000 1.840 100 A HA -0.085 4.238 4.320 0.006 0.000 0.214 100 A C 2.102 179.683 177.584 -0.005 0.000 1.198 100 A CA 1.122 53.158 52.037 -0.000 0.000 0.608 100 A CB -0.666 18.335 19.000 0.002 0.000 0.839 100 A HN 0.291 nan 8.150 nan 0.000 0.443 101 L N -0.594 120.624 121.223 -0.008 0.000 1.957 101 L HA -0.284 4.060 4.340 0.006 0.000 0.228 101 L C 2.605 179.467 176.870 -0.013 0.000 1.086 101 L CA 2.051 56.882 54.840 -0.014 0.000 0.796 101 L CB -0.914 41.132 42.059 -0.021 0.000 0.900 101 L HN 0.576 nan 8.230 nan 0.000 0.439 102 L N -0.306 120.909 121.223 -0.012 0.000 1.976 102 L HA -0.280 4.064 4.340 0.006 0.000 0.223 102 L C 2.280 179.145 176.870 -0.008 0.000 1.081 102 L CA 1.723 56.557 54.840 -0.010 0.000 0.784 102 L CB -0.392 41.663 42.059 -0.007 0.000 0.896 102 L HN 0.370 nan 8.230 nan 0.000 0.438 103 E N 0.762 120.959 120.200 -0.005 0.000 2.485 103 E HA 0.046 4.400 4.350 0.006 0.000 0.194 103 E C 0.980 177.578 176.600 -0.005 0.000 1.098 103 E CA 0.699 57.097 56.400 -0.004 0.000 0.878 103 E CB -0.640 29.059 29.700 -0.002 0.000 0.939 103 E HN 0.662 nan 8.360 nan 0.000 0.503 104 G N 3.148 111.945 108.800 -0.006 0.000 2.369 104 G HA2 -0.273 3.691 3.960 0.006 0.000 0.286 104 G HA3 -0.273 3.691 3.960 0.006 0.000 0.286 104 G C -0.324 174.574 174.900 -0.004 0.000 0.938 104 G CA 0.554 45.650 45.100 -0.007 0.000 1.271 104 G HN 0.205 nan 8.290 nan 0.000 0.488 105 D N 0.586 120.984 120.400 -0.003 0.000 2.468 105 D HA 0.574 5.217 4.640 0.006 0.000 0.218 105 D C 1.308 177.608 176.300 0.000 0.000 1.155 105 D CA 0.193 54.193 54.000 -0.001 0.000 0.924 105 D CB 0.448 41.248 40.800 0.001 0.000 1.029 105 D HN 0.345 nan 8.370 nan 0.000 0.515 106 A N 4.322 127.141 122.820 -0.000 0.000 2.016 106 A HA -0.077 4.247 4.320 0.006 0.000 0.217 106 A C 1.755 179.341 177.584 0.003 0.000 1.162 106 A CA 0.443 52.480 52.037 0.001 0.000 0.662 106 A CB -0.104 18.896 19.000 -0.001 0.000 0.812 106 A HN 0.539 nan 8.150 nan 0.000 0.450 107 R N -0.709 119.793 120.500 0.003 0.000 2.400 107 R HA 0.210 4.554 4.340 0.006 0.000 0.207 107 R C 0.885 177.188 176.300 0.005 0.000 1.192 107 R CA 0.389 56.491 56.100 0.004 0.000 1.181 107 R CB -0.315 29.987 30.300 0.003 0.000 0.947 107 R HN 0.574 nan 8.270 nan 0.000 0.479 108 L N -1.739 119.488 121.223 0.006 0.000 2.511 108 L HA 0.092 4.435 4.340 0.006 0.000 0.173 108 L C 1.429 178.305 176.870 0.010 0.000 1.160 108 L CA 0.085 54.930 54.840 0.008 0.000 0.964 108 L CB -0.207 41.856 42.059 0.008 0.000 1.892 108 L HN 0.075 nan 8.230 nan 0.000 0.497 109 L N 0.911 122.139 121.223 0.008 0.000 2.119 109 L HA -0.366 3.977 4.340 0.006 0.000 0.226 109 L C 2.234 179.112 176.870 0.012 0.000 1.093 109 L CA 2.405 57.251 54.840 0.010 0.000 0.806 109 L CB -1.387 40.675 42.059 0.005 0.000 0.902 109 L HN 0.474 nan 8.230 nan 0.000 0.444 110 T N -1.269 113.291 114.554 0.010 0.000 2.848 110 T HA -0.223 4.131 4.350 0.006 0.000 0.269 110 T C 1.886 176.595 174.700 0.014 0.000 1.081 110 T CA 1.363 63.469 62.100 0.011 0.000 1.125 110 T CB -0.552 68.321 68.868 0.009 0.000 0.848 110 T HN 0.567 nan 8.240 nan 0.000 0.503 111 S N 2.540 118.249 115.700 0.016 0.000 2.359 111 S HA 0.039 4.512 4.470 0.006 0.000 0.223 111 S C 1.572 176.185 174.600 0.022 0.000 1.039 111 S CA 0.532 58.743 58.200 0.018 0.000 1.042 111 S CB -0.885 62.326 63.200 0.020 0.000 0.915 111 S HN 0.845 nan 8.310 nan 0.000 0.439 112 A N 2.595 125.430 122.820 0.024 0.000 2.587 112 A HA 0.372 4.695 4.320 0.006 0.000 0.233 112 A C 0.759 178.359 177.584 0.027 0.000 1.049 112 A CA 0.152 52.206 52.037 0.029 0.000 0.754 112 A CB -0.177 18.842 19.000 0.031 0.000 0.977 112 A HN 0.697 nan 8.150 nan 0.000 0.509 113 S N 1.610 117.328 115.700 0.030 0.000 2.523 113 S HA 0.551 5.024 4.470 0.006 0.000 0.275 113 S C 1.105 175.721 174.600 0.028 0.000 1.281 113 S CA 0.192 58.409 58.200 0.028 0.000 1.050 113 S CB 1.011 64.228 63.200 0.030 0.000 0.937 113 S HN 2.552 nan 8.310 nan 0.000 0.492 114 G N 1.377 110.190 108.800 0.023 0.000 2.213 114 G HA2 -0.244 3.719 3.960 0.006 0.000 0.236 114 G HA3 -0.244 3.719 3.960 0.006 0.000 0.236 114 G C 0.020 174.930 174.900 0.018 0.000 0.991 114 G CA -0.129 44.984 45.100 0.022 0.000 0.629 114 G HN 1.431 nan 8.290 nan 0.000 0.517 115 V N 2.579 122.503 119.914 0.017 0.000 2.267 115 V HA 0.632 4.755 4.120 0.006 0.000 0.254 115 V C 1.486 177.586 176.094 0.010 0.000 1.144 115 V CA -0.187 62.121 62.300 0.012 0.000 0.992 115 V CB 0.160 31.990 31.823 0.013 0.000 1.199 115 V HN 0.695 nan 8.190 nan 0.000 0.493 116 G N 2.964 111.769 108.800 0.009 0.000 2.583 116 G HA2 0.178 4.142 3.960 0.006 0.000 0.275 116 G HA3 0.178 4.142 3.960 0.006 0.000 0.275 116 G C 0.869 175.772 174.900 0.005 0.000 1.342 116 G CA -0.100 45.004 45.100 0.007 0.000 1.030 116 G HN 0.626 nan 8.290 nan 0.000 0.520 117 R N -0.273 120.230 120.500 0.005 0.000 2.088 117 R HA -0.090 4.254 4.340 0.006 0.000 0.232 117 R C 2.786 179.087 176.300 0.001 0.000 1.136 117 R CA 1.746 57.848 56.100 0.003 0.000 0.926 117 R CB -0.731 29.570 30.300 0.003 0.000 0.837 117 R HN 0.505 nan 8.270 nan 0.000 0.429 118 R N 0.604 121.105 120.500 0.001 0.000 2.196 118 R HA -0.211 4.133 4.340 0.006 0.000 0.234 118 R C 2.173 178.471 176.300 -0.002 0.000 1.113 118 R CA 1.912 58.012 56.100 -0.000 0.000 0.899 118 R CB -1.647 28.653 30.300 0.000 0.000 0.863 118 R HN 0.284 nan 8.270 nan 0.000 0.430 119 L N 0.256 121.479 121.223 -0.001 0.000 1.965 119 L HA -0.252 4.091 4.340 0.006 0.000 0.226 119 L C 2.204 179.071 176.870 -0.005 0.000 1.083 119 L CA 2.544 57.382 54.840 -0.003 0.000 0.790 119 L CB -1.315 40.744 42.059 -0.001 0.000 0.898 119 L HN 0.345 nan 8.230 nan 0.000 0.439 120 A N -1.088 121.731 122.820 -0.002 0.000 1.903 120 A HA -0.335 3.988 4.320 0.006 0.000 0.219 120 A C 2.240 179.821 177.584 -0.005 0.000 1.191 120 A CA 2.142 54.178 52.037 -0.003 0.000 0.638 120 A CB -0.968 18.032 19.000 0.001 0.000 0.823 120 A HN 0.635 nan 8.150 nan 0.000 0.451 121 E N 0.433 120.631 120.200 -0.003 0.000 2.070 121 E HA -0.227 4.126 4.350 0.006 0.000 0.197 121 E C 1.690 178.286 176.600 -0.007 0.000 1.004 121 E CA 1.851 58.248 56.400 -0.004 0.000 0.805 121 E CB -0.226 29.472 29.700 -0.003 0.000 0.744 121 E HN 0.751 nan 8.360 nan 0.000 0.451 122 R N -0.329 120.166 120.500 -0.008 0.000 2.978 122 R HA 0.307 4.651 4.340 0.006 0.000 0.298 122 R C 0.964 177.256 176.300 -0.014 0.000 1.296 122 R CA 0.131 56.225 56.100 -0.010 0.000 1.181 122 R CB -0.036 30.259 30.300 -0.009 0.000 1.348 122 R HN 0.228 nan 8.270 nan 0.000 0.585 123 I N -0.814 119.747 120.570 -0.015 0.000 4.197 123 I HA 0.163 4.337 4.170 0.006 0.000 0.307 123 I C 1.936 178.041 176.117 -0.020 0.000 1.236 123 I CA 0.448 61.736 61.300 -0.020 0.000 1.321 123 I CB 0.243 38.232 38.000 -0.019 0.000 1.309 123 I HN 0.395 nan 8.210 nan 0.000 0.450 124 A N 1.391 124.202 122.820 -0.015 0.000 1.873 124 A HA -0.179 4.145 4.320 0.006 0.000 0.215 124 A C 2.259 179.834 177.584 -0.015 0.000 1.186 124 A CA 1.337 53.365 52.037 -0.015 0.000 0.616 124 A CB -0.825 18.169 19.000 -0.010 0.000 0.823 124 A HN 0.420 nan 8.150 nan 0.000 0.442 125 L N -0.644 120.571 121.223 -0.014 0.000 2.013 125 L HA -0.244 4.099 4.340 0.006 0.000 0.212 125 L C 2.428 179.288 176.870 -0.017 0.000 1.073 125 L CA 2.652 57.484 54.840 -0.013 0.000 0.753 125 L CB -0.385 41.667 42.059 -0.011 0.000 0.890 125 L HN 0.451 nan 8.230 nan 0.000 0.432 126 E N -0.006 120.182 120.200 -0.019 0.000 2.160 126 E HA -0.181 4.173 4.350 0.006 0.000 0.195 126 E C 1.802 178.386 176.600 -0.027 0.000 0.991 126 E CA 1.237 57.622 56.400 -0.024 0.000 0.810 126 E CB -0.087 29.596 29.700 -0.028 0.000 0.742 126 E HN 0.568 nan 8.360 nan 0.000 0.466 127 L N 0.217 121.423 121.223 -0.027 0.000 2.667 127 L HA 0.174 4.517 4.340 0.006 0.000 0.232 127 L C 0.061 176.917 176.870 -0.024 0.000 1.138 127 L CA -0.285 54.537 54.840 -0.030 0.000 0.921 127 L CB 0.148 42.186 42.059 -0.035 0.000 1.180 127 L HN -0.138 nan 8.230 nan 0.000 0.487 128 K N 1.857 122.245 120.400 -0.020 0.000 2.404 128 K HA -0.017 4.306 4.320 0.006 0.000 0.271 128 K C 1.009 177.599 176.600 -0.016 0.000 1.130 128 K CA 0.818 57.096 56.287 -0.016 0.000 1.181 128 K CB -0.120 32.372 32.500 -0.013 0.000 0.840 128 K HN 0.360 nan 8.250 nan 0.000 0.483 129 G N 3.319 112.110 108.800 -0.015 0.000 2.359 129 G HA2 -0.265 3.698 3.960 0.006 0.000 0.298 129 G HA3 -0.265 3.698 3.960 0.006 0.000 0.298 129 G C 0.386 175.275 174.900 -0.018 0.000 1.030 129 G CA 0.082 45.174 45.100 -0.014 0.000 1.149 129 G HN 0.613 nan 8.290 nan 0.000 0.512 130 K N -1.325 119.061 120.400 -0.022 0.000 2.529 130 K HA 0.168 4.491 4.320 0.006 0.000 0.215 130 K C 0.899 177.480 176.600 -0.032 0.000 1.286 130 K CA 0.156 56.426 56.287 -0.028 0.000 0.997 130 K CB 1.027 33.506 32.500 -0.034 0.000 1.063 130 K HN 0.357 nan 8.250 nan 0.000 0.590 131 V N 5.107 125.005 119.914 -0.028 0.000 2.387 131 V HA 0.145 4.268 4.120 0.006 0.000 0.260 131 V C -2.357 173.727 176.094 -0.017 0.000 1.054 131 V CA -1.400 60.883 62.300 -0.028 0.000 0.967 131 V CB 0.055 31.864 31.823 -0.022 0.000 1.036 131 V HN -0.017 nan 8.190 nan 0.000 0.481 132 P HA 0.166 nan 4.420 nan 0.000 0.267 132 P C -1.746 175.572 177.300 0.030 0.000 1.209 132 P CA -0.942 62.159 63.100 0.001 0.000 0.763 132 P CB 0.242 31.935 31.700 -0.011 0.000 0.816 133 P HA -0.277 nan 4.420 nan 0.000 0.222 133 P C 0.717 178.064 177.300 0.078 0.000 1.159 133 P CA 1.413 64.536 63.100 0.039 0.000 0.920 133 P CB -0.541 31.174 31.700 0.024 0.000 0.793 134 H N 0.660 119.715 119.070 -0.024 0.000 5.490 134 H HA -0.039 4.521 4.556 0.006 0.000 0.135 134 H C 0.105 175.417 175.328 -0.027 0.000 0.520 134 H CA 0.265 56.297 56.048 -0.026 0.000 1.297 134 H CB -1.394 28.348 29.762 -0.032 0.000 1.441 134 H HN -0.086 nan 8.280 nan 0.000 1.013 135 L N 0.000 121.313 121.223 0.150 0.000 2.949 135 L HA 0.000 4.343 4.340 0.006 0.000 0.249 135 L CA 0.000 54.907 54.840 0.112 0.000 0.813 135 L CB 0.000 42.091 42.059 0.053 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502