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 1ukm_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPLGWSSFDQ HcYKVFEPVK NWTEAEEIcM QQHKGSRLAS IHSSEEEAFV DATA SEQUENCE SKLASKALKF TSMWIGLNNP WKDCKWEWSD NARFDYKAWK RRPYcTVMVV DATA SEQUENCE KPDRIFWFTR GcEKSVSFVc KFLT 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.160 174.090 0.116 0.000 1.270 1 c CA 0.000 56.374 56.329 0.076 0.000 1.963 1 c CB 0.000 42.578 42.510 0.113 0.000 2.134 2 P HA 0.366 nan 4.420 nan 0.000 0.272 2 P C -0.615 176.842 177.300 0.260 0.000 1.240 2 P CA -0.357 62.826 63.100 0.140 0.000 0.791 2 P CB 0.406 32.146 31.700 0.067 0.000 0.978 3 L N 1.006 122.357 121.223 0.213 0.000 2.615 3 L HA 0.178 4.520 4.340 0.003 0.000 0.284 3 L C 1.457 178.494 176.870 0.278 0.000 1.237 3 L CA 2.272 57.229 54.840 0.195 0.000 0.905 3 L CB -0.804 41.335 42.059 0.135 0.000 1.149 3 L HN 0.903 nan 8.230 nan 0.000 0.499 4 G N 2.186 111.088 108.800 0.169 0.000 2.241 4 G HA2 -0.296 3.666 3.960 0.003 0.000 0.244 4 G HA3 -0.296 3.666 3.960 0.003 0.000 0.244 4 G C -0.223 174.652 174.900 -0.042 0.000 0.998 4 G CA 0.144 45.267 45.100 0.039 0.000 0.621 4 G HN 0.583 nan 8.290 nan 0.000 0.519 5 W N 1.551 122.864 121.300 0.021 0.000 2.496 5 W HA 0.756 5.418 4.660 0.003 0.000 0.327 5 W C 0.339 176.893 176.519 0.059 0.000 1.086 5 W CA -0.436 56.929 57.345 0.032 0.000 1.222 5 W CB 1.656 31.137 29.460 0.036 0.000 1.304 5 W HN 0.117 nan 8.180 nan 0.000 0.547 6 S N 1.247 117.128 115.700 0.301 0.000 2.509 6 S HA 0.464 4.935 4.470 0.003 0.000 0.297 6 S C -0.395 174.460 174.600 0.426 0.000 1.118 6 S CA -0.765 57.632 58.200 0.328 0.000 1.074 6 S CB 1.646 65.035 63.200 0.315 0.000 1.038 6 S HN 0.351 nan 8.310 nan 0.000 0.498 7 S N 1.979 117.868 115.700 0.315 0.000 2.480 7 S HA 0.723 5.195 4.470 0.003 0.000 0.286 7 S C -1.234 173.446 174.600 0.133 0.000 1.180 7 S CA -0.483 57.850 58.200 0.222 0.000 1.075 7 S CB 0.027 63.293 63.200 0.111 0.000 0.996 7 S HN 0.538 nan 8.310 nan 0.000 0.487 8 F N 4.116 124.019 119.950 -0.078 0.000 2.689 8 F HA 0.285 4.814 4.527 0.003 0.000 0.332 8 F C -0.429 175.348 175.800 -0.038 0.000 1.209 8 F CA -0.567 57.210 58.000 -0.372 0.000 1.028 8 F CB 1.201 39.504 39.000 -1.161 0.000 1.291 8 F HN 0.773 nan 8.300 nan 0.000 0.500 9 D N 4.988 125.053 120.400 -0.558 0.000 2.802 9 D HA -0.266 4.376 4.640 0.003 0.000 0.229 9 D C 0.480 176.801 176.300 0.034 0.000 1.203 9 D CA 2.077 55.887 54.000 -0.316 0.000 0.712 9 D CB -0.378 40.158 40.800 -0.439 0.000 0.973 9 D HN 0.904 nan 8.370 nan 0.000 0.407 10 Q N -2.127 117.662 119.800 -0.017 0.000 2.362 10 Q HA -0.308 4.034 4.340 0.003 0.000 0.220 10 Q C -0.432 175.459 176.000 -0.182 0.000 0.713 10 Q CA 1.646 57.412 55.803 -0.061 0.000 1.345 10 Q CB -1.284 27.405 28.738 -0.081 0.000 1.570 10 Q HN 0.795 nan 8.270 nan 0.000 0.701 11 H N -1.698 117.363 119.070 -0.014 0.000 2.670 11 H HA 0.587 5.144 4.556 0.003 0.000 0.361 11 H C -0.668 174.538 175.328 -0.204 0.000 1.169 11 H CA -0.580 55.377 56.048 -0.150 0.000 1.198 11 H CB 1.465 31.121 29.762 -0.177 0.000 1.700 11 H HN 0.132 nan 8.280 nan 0.000 0.542 12 c N 2.573 120.866 118.600 -0.512 0.000 2.379 12 c HA 0.518 5.089 4.570 0.003 0.000 0.323 12 c C -1.007 172.955 174.090 -0.213 0.000 1.262 12 c CA -0.843 55.248 56.329 -0.397 0.000 1.581 12 c CB -0.953 40.948 42.510 -1.016 0.000 2.221 12 c HN 0.614 nan 8.230 nan 0.000 0.497 13 Y N 1.134 121.598 120.300 0.273 0.000 2.524 13 Y HA 0.723 5.275 4.550 0.003 0.000 0.344 13 Y C 0.087 175.907 175.900 -0.133 0.000 1.012 13 Y CA -0.934 57.279 58.100 0.188 0.000 1.068 13 Y CB 1.368 39.947 38.460 0.198 0.000 1.249 13 Y HN 0.568 nan 8.280 nan 0.000 0.468 14 K N 1.312 121.534 120.400 -0.297 0.000 2.571 14 K HA 0.614 4.936 4.320 0.003 0.000 0.252 14 K C -2.270 174.043 176.600 -0.478 0.000 0.956 14 K CA -0.514 55.345 56.287 -0.712 0.000 0.822 14 K CB 1.762 33.223 32.500 -1.731 0.000 1.286 14 K HN 0.531 nan 8.250 nan 0.000 0.439 15 V N 4.758 124.383 119.914 -0.483 0.000 2.439 15 V HA 0.464 4.586 4.120 0.003 0.000 0.282 15 V C -0.700 175.039 176.094 -0.591 0.000 1.039 15 V CA -0.405 61.673 62.300 -0.371 0.000 0.913 15 V CB 0.660 32.310 31.823 -0.287 0.000 0.983 15 V HN 0.537 nan 8.190 nan 0.000 0.460 16 F N 2.429 121.988 119.950 -0.652 0.000 2.426 16 F HA 0.402 4.931 4.527 0.003 0.000 0.348 16 F C 1.176 176.664 175.800 -0.520 0.000 1.124 16 F CA -0.545 57.036 58.000 -0.698 0.000 1.008 16 F CB 1.689 39.955 39.000 -1.222 0.000 1.139 16 F HN 0.586 nan 8.300 nan 0.000 0.452 17 E N 3.264 123.371 120.200 -0.155 0.000 2.051 17 E HA 0.038 4.390 4.350 0.003 0.000 0.189 17 E C -1.555 175.059 176.600 0.024 0.000 0.979 17 E CA 0.076 56.436 56.400 -0.067 0.000 0.803 17 E CB -0.490 29.176 29.700 -0.057 0.000 0.761 17 E HN 0.315 nan 8.360 nan 0.000 0.451 18 P HA -0.077 nan 4.420 nan 0.000 0.257 18 P C -0.779 176.643 177.300 0.204 0.000 1.189 18 P CA 0.145 63.319 63.100 0.123 0.000 0.780 18 P CB 0.565 32.347 31.700 0.138 0.000 0.772 19 V N 2.104 122.109 119.914 0.152 0.000 2.788 19 V HA 0.236 4.358 4.120 0.003 0.000 0.307 19 V C 0.185 176.395 176.094 0.194 0.000 1.069 19 V CA 0.233 62.635 62.300 0.171 0.000 1.173 19 V CB 0.116 31.985 31.823 0.078 0.000 0.925 19 V HN 0.349 nan 8.190 nan 0.000 0.492 20 K N 2.583 123.121 120.400 0.230 0.000 2.556 20 K HA 0.376 4.698 4.320 0.003 0.000 0.274 20 K C -0.882 175.880 176.600 0.270 0.000 0.966 20 K CA -0.639 55.738 56.287 0.149 0.000 0.865 20 K CB 1.915 34.411 32.500 -0.007 0.000 1.444 20 K HN 1.006 nan 8.250 nan 0.000 0.433 21 N N -0.840 117.960 118.700 0.166 0.000 2.381 21 N HA 0.043 4.785 4.740 0.003 0.000 0.254 21 N C 0.937 176.415 175.510 -0.053 0.000 1.264 21 N CA -0.361 52.829 53.050 0.233 0.000 0.942 21 N CB 0.369 38.912 38.487 0.094 0.000 1.190 21 N HN 0.738 nan 8.380 nan 0.000 0.495 22 W N 0.194 121.088 121.300 -0.677 0.000 2.318 22 W HA -0.249 4.413 4.660 0.003 0.000 0.313 22 W C 2.140 178.285 176.519 -0.624 0.000 1.221 22 W CA 3.086 59.734 57.345 -1.161 0.000 1.266 22 W CB -0.647 27.989 29.460 -1.373 0.000 1.150 22 W HN 0.762 nan 8.180 nan 0.000 0.496 23 T N -1.401 113.102 114.554 -0.085 0.000 2.821 23 T HA -0.257 4.094 4.350 0.003 0.000 0.267 23 T C 1.491 176.031 174.700 -0.266 0.000 1.046 23 T CA 1.544 63.590 62.100 -0.089 0.000 1.139 23 T CB -0.843 68.031 68.868 0.009 0.000 0.871 23 T HN 0.564 nan 8.240 nan 0.000 0.454 24 E N 1.971 122.016 120.200 -0.257 0.000 2.208 24 E HA 0.093 4.445 4.350 0.003 0.000 0.193 24 E C 2.414 178.737 176.600 -0.461 0.000 0.988 24 E CA 0.778 57.019 56.400 -0.266 0.000 0.828 24 E CB -0.480 29.120 29.700 -0.167 0.000 0.763 24 E HN 0.611 nan 8.360 nan 0.000 0.478 25 A N 1.672 124.073 122.820 -0.699 0.000 1.898 25 A HA -0.216 4.106 4.320 0.003 0.000 0.216 25 A C 2.141 179.145 177.584 -0.967 0.000 1.181 25 A CA 1.613 52.899 52.037 -1.253 0.000 0.620 25 A CB -0.463 17.696 19.000 -1.401 0.000 0.819 25 A HN 0.302 nan 8.150 nan 0.000 0.442 26 E N 0.442 120.119 120.200 -0.872 0.000 2.077 26 E HA -0.183 4.169 4.350 0.003 0.000 0.193 26 E C 1.854 178.218 176.600 -0.394 0.000 0.989 26 E CA 1.774 57.753 56.400 -0.702 0.000 0.800 26 E CB -0.256 28.933 29.700 -0.851 0.000 0.746 26 E HN 0.709 nan 8.360 nan 0.000 0.452 27 E N 0.067 120.065 120.200 -0.336 0.000 2.051 27 E HA -0.165 4.187 4.350 0.003 0.000 0.192 27 E C 2.265 178.758 176.600 -0.179 0.000 0.991 27 E CA 1.349 57.626 56.400 -0.204 0.000 0.799 27 E CB -0.217 29.384 29.700 -0.164 0.000 0.748 27 E HN 0.385 nan 8.360 nan 0.000 0.449 28 I N 0.865 121.290 120.570 -0.242 0.000 2.264 28 I HA -0.329 3.843 4.170 0.003 0.000 0.248 28 I C 2.454 178.490 176.117 -0.135 0.000 1.111 28 I CA 0.690 61.880 61.300 -0.184 0.000 1.382 28 I CB -0.315 37.548 38.000 -0.230 0.000 1.060 28 I HN 0.265 nan 8.210 nan 0.000 0.418 29 c N 0.343 118.851 118.600 -0.154 0.000 2.453 29 c HA -0.151 4.421 4.570 0.003 0.000 0.277 29 c C 2.907 177.035 174.090 0.064 0.000 1.262 29 c CA 0.783 57.116 56.329 0.007 0.000 1.718 29 c CB -0.717 41.799 42.510 0.010 0.000 2.031 29 c HN 0.473 nan 8.230 nan 0.000 0.480 30 M N 0.109 119.697 119.600 -0.020 0.000 2.213 30 M HA -0.222 4.259 4.480 0.003 0.000 0.263 30 M C 2.225 178.523 176.300 -0.004 0.000 1.062 30 M CA 1.643 56.937 55.300 -0.010 0.000 1.105 30 M CB -0.557 32.016 32.600 -0.045 0.000 1.385 30 M HN 0.512 nan 8.290 nan 0.000 0.417 31 Q N -0.246 119.552 119.800 -0.003 0.000 2.172 31 Q HA -0.133 4.208 4.340 0.003 0.000 0.200 31 Q C 2.114 178.145 176.000 0.051 0.000 0.964 31 Q CA 0.827 56.634 55.803 0.006 0.000 0.855 31 Q CB 0.003 28.743 28.738 0.002 0.000 0.918 31 Q HN 0.483 nan 8.270 nan 0.000 0.444 32 Q N -0.508 119.376 119.800 0.140 0.000 2.226 32 Q HA -0.062 4.280 4.340 0.003 0.000 0.204 32 Q C 0.601 176.695 176.000 0.157 0.000 0.975 32 Q CA 1.233 57.200 55.803 0.273 0.000 0.866 32 Q CB 0.142 29.251 28.738 0.618 0.000 0.915 32 Q HN 0.352 nan 8.270 nan 0.000 0.440 33 H N -1.468 117.525 119.070 -0.130 0.000 2.984 33 H HA 0.193 4.751 4.556 0.003 0.000 0.298 33 H C -1.279 173.809 175.328 -0.401 0.000 1.378 33 H CA -0.667 55.131 56.048 -0.417 0.000 1.241 33 H CB 1.081 30.274 29.762 -0.947 0.000 1.894 33 H HN -0.084 nan 8.280 nan 0.000 0.511 34 K N 0.495 120.639 120.400 -0.427 0.000 2.412 34 K HA 0.294 4.616 4.320 0.003 0.000 0.281 34 K C 0.933 177.487 176.600 -0.076 0.000 1.027 34 K CA 1.350 57.512 56.287 -0.208 0.000 0.989 34 K CB -0.020 32.321 32.500 -0.265 0.000 0.935 34 K HN 0.828 nan 8.250 nan 0.000 0.475 35 G N 2.009 110.792 108.800 -0.028 0.000 2.162 35 G HA2 -0.290 3.672 3.960 0.003 0.000 0.260 35 G HA3 -0.290 3.672 3.960 0.003 0.000 0.260 35 G C 0.007 174.982 174.900 0.126 0.000 0.976 35 G CA 0.509 45.636 45.100 0.045 0.000 0.655 35 G HN 0.676 nan 8.290 nan 0.000 0.533 36 S N -0.105 115.660 115.700 0.109 0.000 2.513 36 S HA 0.821 5.293 4.470 0.003 0.000 0.276 36 S C 0.557 175.250 174.600 0.156 0.000 1.254 36 S CA -0.070 58.273 58.200 0.239 0.000 1.053 36 S CB 0.689 64.067 63.200 0.298 0.000 0.958 36 S HN 0.613 nan 8.310 nan 0.000 0.491 37 R N 2.445 123.039 120.500 0.155 0.000 2.766 37 R HA 0.422 4.763 4.340 0.003 0.000 0.270 37 R C -1.044 175.281 176.300 0.043 0.000 1.035 37 R CA -1.030 55.098 56.100 0.046 0.000 0.911 37 R CB 0.713 31.031 30.300 0.030 0.000 1.243 37 R HN 0.523 nan 8.270 nan 0.000 0.460 38 L N 1.762 122.936 121.223 -0.082 0.000 2.514 38 L HA 0.113 4.454 4.340 0.003 0.000 0.280 38 L C 0.530 177.418 176.870 0.029 0.000 1.223 38 L CA -0.055 54.750 54.840 -0.058 0.000 0.864 38 L CB 0.458 42.353 42.059 -0.274 0.000 1.118 38 L HN 0.715 nan 8.230 nan 0.000 0.494 39 A N 3.162 126.026 122.820 0.073 0.000 2.488 39 A HA 0.325 4.647 4.320 0.003 0.000 0.249 39 A C 0.426 178.005 177.584 -0.008 0.000 1.083 39 A CA -0.315 51.761 52.037 0.065 0.000 0.768 39 A CB 0.052 19.148 19.000 0.159 0.000 1.017 39 A HN 0.753 nan 8.150 nan 0.000 0.496 40 S N 2.312 117.971 115.700 -0.068 0.000 2.610 40 S HA 0.670 5.141 4.470 0.003 0.000 0.273 40 S C -0.201 174.228 174.600 -0.286 0.000 1.274 40 S CA -0.620 57.462 58.200 -0.196 0.000 1.023 40 S CB 0.898 63.942 63.200 -0.261 0.000 0.962 40 S HN 0.457 nan 8.310 nan 0.000 0.523 41 I N 2.271 122.696 120.570 -0.241 0.000 2.420 41 I HA 0.242 4.414 4.170 0.003 0.000 0.282 41 I C 0.075 176.228 176.117 0.061 0.000 1.019 41 I CA -0.281 60.993 61.300 -0.043 0.000 1.130 41 I CB 0.555 38.633 38.000 0.131 0.000 1.262 41 I HN 0.899 nan 8.210 nan 0.000 0.454 42 H N 2.819 122.000 119.070 0.186 0.000 2.575 42 H HA 0.184 4.741 4.556 0.003 0.000 0.267 42 H C 0.535 175.951 175.328 0.147 0.000 0.966 42 H CA -0.012 56.131 56.048 0.159 0.000 1.165 42 H CB 0.757 30.586 29.762 0.112 0.000 1.433 42 H HN 0.660 nan 8.280 nan 0.000 0.544 43 S N -1.156 114.696 115.700 0.254 0.000 2.611 43 S HA 0.104 4.576 4.470 0.003 0.000 0.268 43 S C 0.991 175.682 174.600 0.152 0.000 1.156 43 S CA -0.310 57.999 58.200 0.181 0.000 0.817 43 S CB 1.282 64.583 63.200 0.169 0.000 1.122 43 S HN 0.130 nan 8.310 nan 0.000 0.466 44 S N 0.258 116.021 115.700 0.106 0.000 2.423 44 S HA -0.080 4.392 4.470 0.003 0.000 0.231 44 S C 1.195 175.846 174.600 0.086 0.000 1.014 44 S CA 1.353 59.603 58.200 0.083 0.000 0.965 44 S CB -0.730 62.500 63.200 0.050 0.000 0.785 44 S HN 0.717 nan 8.310 nan 0.000 0.495 45 E N 1.711 121.980 120.200 0.114 0.000 2.072 45 E HA -0.051 4.300 4.350 0.003 0.000 0.191 45 E C 2.052 178.705 176.600 0.088 0.000 0.985 45 E CA 1.293 57.777 56.400 0.140 0.000 0.801 45 E CB -0.309 29.521 29.700 0.216 0.000 0.750 45 E HN 0.809 nan 8.360 nan 0.000 0.452 46 E N 0.799 121.077 120.200 0.129 0.000 2.072 46 E HA -0.262 4.090 4.350 0.003 0.000 0.191 46 E C 2.051 178.598 176.600 -0.089 0.000 0.985 46 E CA 1.150 57.545 56.400 -0.009 0.000 0.801 46 E CB 0.028 29.827 29.700 0.166 0.000 0.750 46 E HN 0.305 nan 8.360 nan 0.000 0.452 47 E N -0.016 120.206 120.200 0.036 0.000 2.085 47 E HA -0.237 4.115 4.350 0.003 0.000 0.194 47 E C 1.931 178.518 176.600 -0.022 0.000 0.994 47 E CA 1.138 57.574 56.400 0.060 0.000 0.801 47 E CB -0.177 29.622 29.700 0.166 0.000 0.743 47 E HN 0.348 nan 8.360 nan 0.000 0.453 48 A N 0.643 123.446 122.820 -0.029 0.000 1.902 48 A HA -0.182 4.139 4.320 0.003 0.000 0.217 48 A C 2.014 179.518 177.584 -0.134 0.000 1.181 48 A CA 1.421 53.426 52.037 -0.054 0.000 0.623 48 A CB -0.930 18.064 19.000 -0.010 0.000 0.818 48 A HN 0.529 nan 8.150 nan 0.000 0.443 49 F N 0.862 120.571 119.950 -0.402 0.000 2.075 49 F HA -0.162 4.367 4.527 0.003 0.000 0.297 49 F C 2.226 177.742 175.800 -0.473 0.000 1.113 49 F CA 2.116 59.781 58.000 -0.560 0.000 1.218 49 F CB -0.522 37.743 39.000 -1.224 0.000 0.984 49 F HN 0.014 nan 8.300 nan 0.000 0.472 50 V N -0.198 119.420 119.914 -0.494 0.000 2.392 50 V HA -0.315 3.806 4.120 0.003 0.000 0.249 50 V C 2.503 178.376 176.094 -0.369 0.000 1.059 50 V CA 2.085 64.100 62.300 -0.475 0.000 1.051 50 V CB -1.041 30.648 31.823 -0.223 0.000 0.658 50 V HN 0.407 nan 8.190 nan 0.000 0.455 51 S N -0.585 114.959 115.700 -0.260 0.000 2.355 51 S HA -0.193 4.279 4.470 0.003 0.000 0.222 51 S C 1.984 176.442 174.600 -0.237 0.000 1.031 51 S CA 1.444 59.528 58.200 -0.193 0.000 0.993 51 S CB -0.233 62.898 63.200 -0.115 0.000 0.859 51 S HN 0.608 nan 8.310 nan 0.000 0.453 52 K N 0.591 120.818 120.400 -0.289 0.000 2.097 52 K HA -0.020 4.302 4.320 0.003 0.000 0.205 52 K C 2.031 178.430 176.600 -0.334 0.000 1.050 52 K CA 0.771 56.895 56.287 -0.271 0.000 0.938 52 K CB -0.294 32.054 32.500 -0.253 0.000 0.718 52 K HN 0.161 nan 8.250 nan 0.000 0.442 53 L N 1.146 122.069 121.223 -0.501 0.000 2.046 53 L HA -0.129 4.212 4.340 0.003 0.000 0.208 53 L C 2.213 178.889 176.870 -0.323 0.000 1.077 53 L CA 1.729 56.278 54.840 -0.486 0.000 0.747 53 L CB -0.631 41.016 42.059 -0.686 0.000 0.896 53 L HN 0.118 nan 8.230 nan 0.000 0.432 54 A N -1.759 120.891 122.820 -0.283 0.000 1.933 54 A HA -0.172 4.149 4.320 0.003 0.000 0.218 54 A C 2.380 179.855 177.584 -0.182 0.000 1.175 54 A CA 1.819 53.730 52.037 -0.209 0.000 0.628 54 A CB -0.888 18.011 19.000 -0.168 0.000 0.814 54 A HN 0.493 nan 8.150 nan 0.000 0.444 55 S N -0.200 115.392 115.700 -0.179 0.000 2.419 55 S HA -0.149 4.322 4.470 0.003 0.000 0.235 55 S C 1.845 176.353 174.600 -0.152 0.000 1.019 55 S CA 1.626 59.734 58.200 -0.153 0.000 0.982 55 S CB -0.192 62.924 63.200 -0.141 0.000 0.789 55 S HN 0.657 nan 8.310 nan 0.000 0.490 56 K N 0.950 121.249 120.400 -0.168 0.000 2.167 56 K HA 0.152 4.474 4.320 0.003 0.000 0.203 56 K C 2.104 178.611 176.600 -0.155 0.000 1.052 56 K CA 1.019 57.214 56.287 -0.154 0.000 0.956 56 K CB -0.104 32.299 32.500 -0.161 0.000 0.735 56 K HN 0.315 nan 8.250 nan 0.000 0.451 57 A N 0.821 123.536 122.820 -0.175 0.000 2.095 57 A HA 0.189 4.511 4.320 0.003 0.000 0.212 57 A C 0.709 178.205 177.584 -0.147 0.000 1.162 57 A CA 0.130 52.061 52.037 -0.176 0.000 0.753 57 A CB 0.182 19.047 19.000 -0.225 0.000 0.840 57 A HN 0.061 nan 8.150 nan 0.000 0.468 58 L N -0.598 120.543 121.223 -0.137 0.000 2.341 58 L HA 0.365 4.706 4.340 0.003 0.000 0.278 58 L C 1.041 177.826 176.870 -0.142 0.000 1.005 58 L CA -0.577 54.199 54.840 -0.107 0.000 0.818 58 L CB 1.855 43.867 42.059 -0.078 0.000 1.259 58 L HN 0.231 nan 8.230 nan 0.000 0.418 59 K N 2.799 123.091 120.400 -0.179 0.000 2.062 59 K HA 0.039 4.360 4.320 0.003 0.000 0.205 59 K C 0.021 176.295 176.600 -0.544 0.000 1.051 59 K CA 1.210 57.265 56.287 -0.388 0.000 0.941 59 K CB 0.168 32.363 32.500 -0.509 0.000 0.719 59 K HN 0.400 nan 8.250 nan 0.000 0.440 60 F N 1.741 121.659 119.950 -0.053 0.000 2.303 60 F HA 0.189 4.718 4.527 0.003 0.000 0.368 60 F C -0.215 175.546 175.800 -0.064 0.000 1.105 60 F CA -0.717 57.254 58.000 -0.049 0.000 1.153 60 F CB 1.453 40.430 39.000 -0.037 0.000 1.362 60 F HN -0.204 nan 8.300 nan 0.000 0.511 61 T N 1.520 116.084 114.554 0.017 0.000 4.475 61 T HA 0.148 4.500 4.350 0.003 0.000 0.254 61 T C 0.174 174.857 174.700 -0.027 0.000 1.160 61 T CA 0.008 62.089 62.100 -0.031 0.000 1.091 61 T CB -0.589 68.231 68.868 -0.080 0.000 1.377 61 T HN 0.365 nan 8.240 nan 0.000 1.057 62 S N 3.393 119.093 115.700 -0.001 0.000 2.521 62 S HA 0.807 5.279 4.470 0.003 0.000 0.295 62 S C -0.236 174.329 174.600 -0.059 0.000 1.098 62 S CA -1.041 57.151 58.200 -0.013 0.000 0.999 62 S CB 1.561 64.783 63.200 0.037 0.000 1.034 62 S HN 0.734 nan 8.310 nan 0.000 0.483 63 M N 0.771 120.328 119.600 -0.071 0.000 2.465 63 M HA 0.540 5.022 4.480 0.003 0.000 0.284 63 M C -2.154 174.154 176.300 0.014 0.000 1.212 63 M CA -0.726 54.545 55.300 -0.049 0.000 0.910 63 M CB 1.169 33.770 32.600 0.002 0.000 1.725 63 M HN 0.633 nan 8.290 nan 0.000 0.477 64 W N 3.479 124.823 121.300 0.073 0.000 2.181 64 W HA 0.508 5.170 4.660 0.003 0.000 0.335 64 W C 0.241 176.768 176.519 0.013 0.000 1.310 64 W CA -0.597 56.783 57.345 0.059 0.000 1.226 64 W CB 0.601 30.082 29.460 0.036 0.000 1.155 64 W HN 0.637 nan 8.180 nan 0.000 0.565 65 I N -0.421 120.315 120.570 0.276 0.000 3.237 65 I HA 0.723 4.895 4.170 0.003 0.000 0.308 65 I C 1.116 177.345 176.117 0.186 0.000 1.093 65 I CA -1.335 60.011 61.300 0.076 0.000 1.001 65 I CB 1.198 39.080 38.000 -0.197 0.000 1.245 65 I HN 0.514 nan 8.210 nan 0.000 0.485 66 G N 1.752 110.610 108.800 0.097 0.000 3.262 66 G HA2 0.178 4.140 3.960 0.003 0.000 0.222 66 G HA3 0.178 4.140 3.960 0.003 0.000 0.222 66 G C 0.088 175.132 174.900 0.239 0.000 1.269 66 G CA 0.013 45.248 45.100 0.226 0.000 1.032 66 G HN 0.463 nan 8.290 nan 0.000 0.502 67 L N 1.371 122.666 121.223 0.120 0.000 2.313 67 L HA 0.343 4.685 4.340 0.003 0.000 0.273 67 L C -0.651 176.037 176.870 -0.304 0.000 1.028 67 L CA -0.873 53.926 54.840 -0.068 0.000 0.871 67 L CB 0.867 42.863 42.059 -0.106 0.000 1.242 67 L HN 0.042 nan 8.230 nan 0.000 0.434 68 N N 4.019 122.381 118.700 -0.564 0.000 2.438 68 N HA 0.095 4.837 4.740 0.003 0.000 0.282 68 N C -0.319 174.884 175.510 -0.512 0.000 1.037 68 N CA -0.021 52.438 53.050 -0.986 0.000 0.942 68 N CB 1.006 38.517 38.487 -1.627 0.000 1.136 68 N HN 0.615 nan 8.380 nan 0.000 0.481 69 N N 3.483 121.941 118.700 -0.404 0.000 2.525 69 N HA -0.109 4.633 4.740 0.003 0.000 0.283 69 N C -1.978 173.370 175.510 -0.269 0.000 1.259 69 N CA 0.008 52.927 53.050 -0.218 0.000 0.689 69 N CB -0.072 38.346 38.487 -0.115 0.000 0.899 69 N HN 0.543 nan 8.380 nan 0.000 0.541 70 P HA -0.060 nan 4.420 nan 0.000 0.226 70 P C 0.381 177.300 177.300 -0.635 0.000 1.153 70 P CA 1.158 63.859 63.100 -0.665 0.000 0.777 70 P CB -0.023 31.084 31.700 -0.989 0.000 0.794 71 W N 1.361 122.736 121.300 0.125 0.000 2.987 71 W HA 0.335 4.997 4.660 0.002 0.000 0.441 71 W C 0.491 177.124 176.519 0.190 0.000 0.853 71 W CA -0.804 56.652 57.345 0.185 0.000 2.222 71 W CB -0.326 29.387 29.460 0.421 0.000 1.139 71 W HN -0.023 nan 8.180 nan 0.000 0.819 72 K N 1.699 122.193 120.400 0.157 0.000 2.234 72 K HA 0.101 4.423 4.320 0.003 0.000 0.282 72 K C 0.234 176.869 176.600 0.058 0.000 1.039 72 K CA 0.009 56.365 56.287 0.115 0.000 0.928 72 K CB 0.601 33.116 32.500 0.024 0.000 1.039 72 K HN -0.061 nan 8.250 nan 0.000 0.470 73 D N 1.583 122.021 120.400 0.063 0.000 2.800 73 D HA -0.165 4.476 4.640 0.003 0.000 0.232 73 D C -0.451 175.775 176.300 -0.122 0.000 1.137 73 D CA 0.567 54.560 54.000 -0.011 0.000 0.718 73 D CB -1.961 38.827 40.800 -0.021 0.000 1.084 73 D HN 0.456 nan 8.370 nan 0.000 0.432 74 C N 0.428 119.599 119.300 -0.216 0.000 2.649 74 C HA 0.339 4.800 4.460 0.003 0.000 0.377 74 C C 1.338 175.925 174.990 -0.671 0.000 1.321 74 C CA -0.407 58.248 59.018 -0.605 0.000 2.368 74 C CB 0.792 27.790 27.740 -1.237 0.000 2.597 74 C HN 0.236 nan 8.230 nan 0.000 0.678 75 K N 1.092 121.035 120.400 -0.762 0.000 2.540 75 K HA 0.246 4.568 4.320 0.003 0.000 0.218 75 K C -1.450 174.748 176.600 -0.670 0.000 1.017 75 K CA -0.192 55.776 56.287 -0.531 0.000 1.029 75 K CB 0.308 32.624 32.500 -0.306 0.000 1.348 75 K HN 0.731 nan 8.250 nan 0.000 0.508 76 W N 3.022 123.960 121.300 -0.603 0.000 2.304 76 W HA 0.192 4.853 4.660 0.002 0.000 0.313 76 W C 0.184 176.143 176.519 -0.934 0.000 1.323 76 W CA -0.478 56.302 57.345 -0.942 0.000 1.223 76 W CB 0.686 29.237 29.460 -1.514 0.000 1.237 76 W HN 0.318 nan 8.180 nan 0.000 0.535 77 E N 1.691 121.634 120.200 -0.428 0.000 2.317 77 E HA 0.279 4.630 4.350 0.003 0.000 0.270 77 E C -1.334 175.114 176.600 -0.254 0.000 0.885 77 E CA -1.100 55.125 56.400 -0.292 0.000 0.760 77 E CB 1.658 31.288 29.700 -0.117 0.000 1.227 77 E HN 0.355 nan 8.360 nan 0.000 0.434 78 W N 1.348 122.675 121.300 0.045 0.000 2.315 78 W HA 0.072 4.733 4.660 0.002 0.000 0.316 78 W C 1.665 178.203 176.519 0.031 0.000 1.211 78 W CA -0.313 57.063 57.345 0.053 0.000 1.201 78 W CB 1.147 30.663 29.460 0.094 0.000 1.184 78 W HN 0.628 nan 8.180 nan 0.000 0.544 79 S N -0.149 115.723 115.700 0.286 0.000 2.442 79 S HA -0.261 4.210 4.470 0.003 0.000 0.236 79 S C 1.042 175.727 174.600 0.141 0.000 1.007 79 S CA 1.614 59.910 58.200 0.159 0.000 0.965 79 S CB -0.328 62.944 63.200 0.120 0.000 0.773 79 S HN 0.649 nan 8.310 nan 0.000 0.504 80 D N 0.620 121.121 120.400 0.169 0.000 2.328 80 D HA 0.092 4.734 4.640 0.003 0.000 0.221 80 D C 0.301 176.670 176.300 0.115 0.000 1.072 80 D CA -0.148 53.912 54.000 0.101 0.000 0.850 80 D CB -0.911 39.916 40.800 0.045 0.000 0.922 80 D HN 0.255 nan 8.370 nan 0.000 0.516 81 N N -0.569 118.236 118.700 0.176 0.000 2.753 81 N HA -0.176 4.566 4.740 0.003 0.000 0.251 81 N C 0.061 175.684 175.510 0.190 0.000 1.097 81 N CA 0.921 54.073 53.050 0.170 0.000 0.786 81 N CB -1.590 36.959 38.487 0.104 0.000 1.137 81 N HN 0.552 nan 8.380 nan 0.000 0.566 82 A N 0.695 123.646 122.820 0.217 0.000 2.406 82 A HA 0.259 4.581 4.320 0.003 0.000 0.243 82 A C 0.970 178.761 177.584 0.345 0.000 1.082 82 A CA -0.153 51.989 52.037 0.176 0.000 0.786 82 A CB 0.434 19.439 19.000 0.008 0.000 1.029 82 A HN 0.339 nan 8.150 nan 0.000 0.495 83 R N 0.504 121.163 120.500 0.265 0.000 2.537 83 R HA 0.165 4.507 4.340 0.003 0.000 0.280 83 R C -1.133 175.451 176.300 0.473 0.000 1.058 83 R CA -0.125 56.156 56.100 0.300 0.000 1.057 83 R CB 0.135 30.544 30.300 0.181 0.000 0.973 83 R HN 0.564 nan 8.270 nan 0.000 0.438 84 F N 4.698 124.814 119.950 0.276 0.000 2.421 84 F HA 0.164 4.694 4.527 0.005 0.000 0.358 84 F C 0.069 175.994 175.800 0.209 0.000 1.115 84 F CA -0.136 58.017 58.000 0.255 0.000 1.160 84 F CB 0.945 39.964 39.000 0.032 0.000 1.123 84 F HN 0.795 nan 8.300 nan 0.000 0.508 85 D N 4.052 124.248 120.400 -0.341 0.000 2.887 85 D HA 0.027 4.668 4.640 0.003 0.000 0.162 85 D C -0.819 175.261 176.300 -0.366 0.000 1.495 85 D CA 0.033 53.851 54.000 -0.304 0.000 1.531 85 D CB -0.532 40.250 40.800 -0.029 0.000 1.459 85 D HN 0.283 nan 8.370 nan 0.000 0.256 86 Y N 2.649 122.840 120.300 -0.183 0.000 2.712 86 Y HA 0.276 4.827 4.550 0.002 0.000 0.333 86 Y C -0.190 175.646 175.900 -0.106 0.000 1.225 86 Y CA 0.479 58.524 58.100 -0.092 0.000 1.499 86 Y CB 0.203 38.669 38.460 0.010 0.000 1.288 86 Y HN 0.093 nan 8.280 nan 0.000 0.575 87 K N 3.719 123.588 120.400 -0.885 0.000 2.542 87 K HA 0.802 5.124 4.320 0.003 0.000 0.259 87 K C -1.565 174.701 176.600 -0.557 0.000 0.932 87 K CA -0.530 55.467 56.287 -0.484 0.000 0.820 87 K CB 1.550 33.972 32.500 -0.130 0.000 1.345 87 K HN 0.465 nan 8.250 nan 0.000 0.432 88 A N 2.095 124.774 122.820 -0.235 0.000 2.594 88 A HA 0.178 4.499 4.320 0.003 0.000 0.287 88 A C -1.286 176.305 177.584 0.011 0.000 1.227 88 A CA -0.521 51.447 52.037 -0.114 0.000 0.952 88 A CB -0.297 18.712 19.000 0.014 0.000 1.161 88 A HN 0.719 nan 8.150 nan 0.000 0.524 89 W N 1.625 122.812 121.300 -0.188 0.000 2.387 89 W HA 0.523 5.184 4.660 0.002 0.000 0.310 89 W C -0.117 176.320 176.519 -0.137 0.000 1.181 89 W CA -0.494 56.720 57.345 -0.218 0.000 1.333 89 W CB 0.634 29.873 29.460 -0.368 0.000 1.286 89 W HN 0.116 nan 8.180 nan 0.000 0.455 90 K N 5.506 125.646 120.400 -0.433 0.000 2.934 90 K HA 0.125 4.447 4.320 0.003 0.000 0.210 90 K C 0.018 176.316 176.600 -0.502 0.000 1.122 90 K CA -0.768 55.258 56.287 -0.434 0.000 1.033 90 K CB 0.577 32.955 32.500 -0.203 0.000 0.779 90 K HN 0.295 nan 8.250 nan 0.000 0.459 91 R N 2.590 122.564 120.500 -0.878 0.000 2.484 91 R HA 0.032 4.373 4.340 0.003 0.000 0.293 91 R C 0.210 176.331 176.300 -0.299 0.000 1.023 91 R CA -0.203 55.582 56.100 -0.525 0.000 1.037 91 R CB 0.475 30.420 30.300 -0.592 0.000 0.951 91 R HN 0.242 nan 8.270 nan 0.000 0.418 92 R N 4.083 124.562 120.500 -0.035 0.000 2.738 92 R HA 0.341 4.683 4.340 0.003 0.000 0.275 92 R C -2.124 174.254 176.300 0.130 0.000 1.121 92 R CA -1.591 54.515 56.100 0.010 0.000 1.207 92 R CB -0.290 30.025 30.300 0.025 0.000 1.141 92 R HN 0.416 nan 8.270 nan 0.000 0.571 93 P HA -0.004 nan 4.420 nan 0.000 0.267 93 P C -1.434 175.912 177.300 0.077 0.000 1.209 93 P CA 0.488 63.615 63.100 0.045 0.000 0.763 93 P CB 0.113 31.766 31.700 -0.078 0.000 0.816 94 Y N 2.052 122.356 120.300 0.006 0.000 2.468 94 Y HA 0.489 5.040 4.550 0.003 0.000 0.342 94 Y C 0.361 176.167 175.900 -0.158 0.000 1.021 94 Y CA -0.255 57.867 58.100 0.037 0.000 1.079 94 Y CB 1.410 40.036 38.460 0.276 0.000 1.226 94 Y HN 0.367 nan 8.280 nan 0.000 0.460 95 c N 0.540 119.103 118.600 -0.061 0.000 2.848 95 c HA 0.637 5.209 4.570 0.003 0.000 0.317 95 c C -0.454 173.694 174.090 0.096 0.000 1.260 95 c CA -0.803 55.359 56.329 -0.278 0.000 1.656 95 c CB 1.950 43.946 42.510 -0.858 0.000 2.174 95 c HN 0.802 nan 8.230 nan 0.000 0.479 96 T N 1.747 116.341 114.554 0.066 0.000 2.767 96 T HA 0.503 4.854 4.350 0.003 0.000 0.288 96 T C -0.411 174.425 174.700 0.227 0.000 0.963 96 T CA -0.234 61.935 62.100 0.114 0.000 1.019 96 T CB 0.858 69.703 68.868 -0.038 0.000 0.923 96 T HN 0.423 nan 8.240 nan 0.000 0.468 97 V N 4.618 124.533 119.914 0.003 0.000 2.459 97 V HA 0.457 4.579 4.120 0.003 0.000 0.295 97 V C -0.038 176.067 176.094 0.019 0.000 1.029 97 V CA -0.905 61.341 62.300 -0.090 0.000 0.874 97 V CB 1.694 33.251 31.823 -0.444 0.000 0.985 97 V HN 0.890 nan 8.190 nan 0.000 0.438 98 M N 5.812 125.391 119.600 -0.035 0.000 2.157 98 M HA 0.621 5.103 4.480 0.003 0.000 0.354 98 M C -1.387 174.911 176.300 -0.004 0.000 1.170 98 M CA -0.257 55.043 55.300 0.001 0.000 1.060 98 M CB 1.314 33.843 32.600 -0.119 0.000 1.615 98 M HN 0.455 nan 8.290 nan 0.000 0.460 99 V N 5.663 125.506 119.914 -0.118 0.000 2.459 99 V HA 0.483 4.605 4.120 0.003 0.000 0.295 99 V C -0.619 175.244 176.094 -0.385 0.000 1.029 99 V CA -0.811 61.286 62.300 -0.338 0.000 0.874 99 V CB 1.805 33.180 31.823 -0.747 0.000 0.985 99 V HN 0.658 nan 8.190 nan 0.000 0.438 100 V N 5.432 125.210 119.914 -0.226 0.000 2.347 100 V HA 0.518 4.640 4.120 0.003 0.000 0.280 100 V C 0.102 176.120 176.094 -0.127 0.000 1.021 100 V CA -0.740 61.465 62.300 -0.158 0.000 0.847 100 V CB 1.320 33.076 31.823 -0.112 0.000 0.990 100 V HN 0.737 nan 8.190 nan 0.000 0.444 101 K N 5.092 125.437 120.400 -0.092 0.000 2.211 101 K HA 0.544 4.865 4.320 0.003 0.000 0.237 101 K C -1.787 174.803 176.600 -0.016 0.000 1.002 101 K CA -2.260 54.012 56.287 -0.024 0.000 0.885 101 K CB 1.505 34.040 32.500 0.057 0.000 1.136 101 K HN 0.134 nan 8.250 nan 0.000 0.448 102 P HA -0.108 nan 4.420 nan 0.000 0.221 102 P C 0.363 177.662 177.300 -0.000 0.000 1.150 102 P CA 1.202 64.295 63.100 -0.011 0.000 0.800 102 P CB 0.300 31.994 31.700 -0.010 0.000 0.787 103 D N -1.321 119.089 120.400 0.018 0.000 2.398 103 D HA 0.053 4.695 4.640 0.003 0.000 0.210 103 D C 0.667 176.989 176.300 0.037 0.000 1.094 103 D CA 0.076 54.090 54.000 0.024 0.000 0.839 103 D CB 0.439 41.256 40.800 0.028 0.000 0.963 103 D HN 0.258 nan 8.370 nan 0.000 0.506 104 R N -1.317 119.212 120.500 0.048 0.000 2.829 104 R HA 0.562 4.904 4.340 0.003 0.000 0.284 104 R C -1.864 174.469 176.300 0.055 0.000 1.006 104 R CA -0.870 55.270 56.100 0.066 0.000 0.844 104 R CB 0.176 30.544 30.300 0.113 0.000 1.309 104 R HN -0.095 nan 8.270 nan 0.000 0.494 105 I N 1.291 121.901 120.570 0.067 0.000 2.608 105 I HA 0.674 4.846 4.170 0.003 0.000 0.295 105 I C -1.052 175.146 176.117 0.134 0.000 1.049 105 I CA -0.913 60.398 61.300 0.019 0.000 1.063 105 I CB 1.877 39.904 38.000 0.045 0.000 1.248 105 I HN 0.648 nan 8.210 nan 0.000 0.424 106 F N 2.800 122.853 119.950 0.172 0.000 2.686 106 F HA 0.746 5.274 4.527 0.003 0.000 0.311 106 F C -2.260 173.815 175.800 0.459 0.000 1.128 106 F CA -1.208 56.892 58.000 0.167 0.000 0.946 106 F CB 1.012 40.071 39.000 0.098 0.000 1.336 106 F HN 0.187 nan 8.300 nan 0.000 0.457 107 W N 2.369 123.975 121.300 0.509 0.000 2.689 107 W HA 0.728 5.390 4.660 0.003 0.000 0.340 107 W C -1.060 175.836 176.519 0.628 0.000 1.060 107 W CA -1.602 56.004 57.345 0.435 0.000 1.218 107 W CB 1.437 31.043 29.460 0.243 0.000 1.410 107 W HN 0.682 nan 8.180 nan 0.000 0.528 108 F N -1.023 119.250 119.950 0.538 0.000 2.685 108 F HA 0.817 5.346 4.527 0.003 0.000 0.315 108 F C -0.446 175.570 175.800 0.360 0.000 1.126 108 F CA -1.628 56.622 58.000 0.416 0.000 0.950 108 F CB 0.877 40.116 39.000 0.398 0.000 1.360 108 F HN 0.191 nan 8.300 nan 0.000 0.469 109 T N 0.074 114.735 114.554 0.178 0.000 2.918 109 T HA 0.829 5.181 4.350 0.003 0.000 0.286 109 T C -0.707 174.096 174.700 0.172 0.000 1.026 109 T CA -0.903 61.287 62.100 0.149 0.000 1.031 109 T CB 1.971 71.089 68.868 0.417 0.000 1.046 109 T HN 0.850 nan 8.240 nan 0.000 0.479 110 R N 0.164 120.774 120.500 0.183 0.000 2.774 110 R HA 0.566 4.908 4.340 0.003 0.000 0.272 110 R C 0.222 176.376 176.300 -0.245 0.000 1.000 110 R CA -0.975 55.167 56.100 0.070 0.000 0.906 110 R CB 2.023 32.282 30.300 -0.068 0.000 1.227 110 R HN 1.013 nan 8.270 nan 0.000 0.468 111 G N 0.202 108.606 108.800 -0.661 0.000 2.321 111 G HA2 -0.024 3.937 3.960 0.003 0.000 0.237 111 G HA3 -0.024 3.937 3.960 0.003 0.000 0.237 111 G C 0.897 175.694 174.900 -0.171 0.000 1.282 111 G CA -0.423 44.236 45.100 -0.735 0.000 0.886 111 G HN 0.710 nan 8.290 nan 0.000 0.528 112 c N 1.369 119.839 118.600 -0.216 0.000 2.422 112 c HA -0.038 4.533 4.570 0.003 0.000 0.286 112 c C 2.531 176.599 174.090 -0.036 0.000 1.412 112 c CA 0.872 57.076 56.329 -0.208 0.000 1.786 112 c CB -0.661 41.657 42.510 -0.320 0.000 1.835 112 c HN 0.897 nan 8.230 nan 0.000 0.533 113 E N 1.094 121.289 120.200 -0.010 0.000 2.435 113 E HA -0.035 4.317 4.350 0.003 0.000 0.195 113 E C 0.423 177.093 176.600 0.116 0.000 1.029 113 E CA 0.675 57.095 56.400 0.033 0.000 0.865 113 E CB -0.199 29.496 29.700 -0.008 0.000 0.833 113 E HN 0.434 nan 8.360 nan 0.000 0.510 114 K N 1.218 121.734 120.400 0.193 0.000 2.230 114 K HA 0.229 4.551 4.320 0.003 0.000 0.253 114 K C -0.077 176.697 176.600 0.289 0.000 1.008 114 K CA -0.146 56.253 56.287 0.186 0.000 0.910 114 K CB 0.716 33.291 32.500 0.125 0.000 0.994 114 K HN -0.083 nan 8.250 nan 0.000 0.495 115 S N 0.682 116.463 115.700 0.136 0.000 2.433 115 S HA 0.480 4.952 4.470 0.003 0.000 0.310 115 S C -0.519 174.066 174.600 -0.024 0.000 1.097 115 S CA -0.793 57.488 58.200 0.136 0.000 1.103 115 S CB 1.021 64.272 63.200 0.086 0.000 0.992 115 S HN 0.275 nan 8.310 nan 0.000 0.469 116 V N 2.004 121.867 119.914 -0.085 0.000 3.007 116 V HA 0.502 4.623 4.120 0.003 0.000 0.311 116 V C 0.244 176.314 176.094 -0.040 0.000 1.120 116 V CA -0.937 61.152 62.300 -0.352 0.000 0.980 116 V CB 2.335 33.421 31.823 -1.228 0.000 1.033 116 V HN 0.787 nan 8.190 nan 0.000 0.429 117 S N 1.943 117.643 115.700 -0.001 0.000 2.606 117 S HA 0.723 5.195 4.470 0.003 0.000 0.257 117 S C -0.516 174.251 174.600 0.279 0.000 1.327 117 S CA -0.058 58.228 58.200 0.142 0.000 0.984 117 S CB 0.406 63.612 63.200 0.010 0.000 0.941 117 S HN 0.701 nan 8.310 nan 0.000 0.576 118 F N -1.846 118.150 119.950 0.077 0.000 2.745 118 F HA 0.818 5.347 4.527 0.003 0.000 0.316 118 F C -1.020 174.848 175.800 0.113 0.000 1.155 118 F CA -1.329 56.733 58.000 0.103 0.000 0.937 118 F CB 0.927 39.999 39.000 0.120 0.000 1.361 118 F HN 0.362 nan 8.300 nan 0.000 0.472 119 V N 1.010 121.076 119.914 0.252 0.000 2.686 119 V HA 0.702 4.824 4.120 0.003 0.000 0.306 119 V C -1.182 175.055 176.094 0.238 0.000 1.065 119 V CA -0.685 61.707 62.300 0.153 0.000 0.894 119 V CB 1.316 33.188 31.823 0.082 0.000 1.004 119 V HN 1.148 nan 8.190 nan 0.000 0.424 120 c N 5.721 124.472 118.600 0.253 0.000 2.399 120 c HA 0.821 5.392 4.570 0.003 0.000 0.348 120 c C -0.195 174.072 174.090 0.295 0.000 1.183 120 c CA -0.715 55.796 56.329 0.303 0.000 2.023 120 c CB 1.300 44.085 42.510 0.458 0.000 2.361 120 c HN 0.990 nan 8.230 nan 0.000 0.521 121 K N 1.251 121.810 120.400 0.265 0.000 2.542 121 K HA 0.715 5.037 4.320 0.003 0.000 0.259 121 K C -1.742 174.953 176.600 0.157 0.000 0.932 121 K CA -0.318 55.976 56.287 0.012 0.000 0.820 121 K CB 1.711 34.096 32.500 -0.191 0.000 1.345 121 K HN 0.762 nan 8.250 nan 0.000 0.432 122 F N 1.169 121.106 119.950 -0.022 0.000 2.654 122 F HA 0.470 4.999 4.527 0.003 0.000 0.308 122 F C -1.981 173.755 175.800 -0.106 0.000 1.108 122 F CA -1.406 56.569 58.000 -0.042 0.000 0.957 122 F CB 0.650 39.556 39.000 -0.156 0.000 1.309 122 F HN 0.285 nan 8.300 nan 0.000 0.446 123 L N 2.910 124.222 121.223 0.149 0.000 2.361 123 L HA 0.399 4.741 4.340 0.003 0.000 0.278 123 L C 0.742 177.612 176.870 0.000 0.000 1.113 123 L CA 0.734 55.426 54.840 -0.247 0.000 0.849 123 L CB 0.464 42.421 42.059 -0.170 0.000 1.155 123 L HN 1.017 nan 8.230 nan 0.000 0.452 124 T N 0.000 114.470 114.554 -0.141 0.000 3.816 124 T HA 0.000 4.352 4.350 0.003 0.000 0.228 124 T CA 0.000 62.103 62.100 0.005 0.000 1.349 124 T CB 0.000 68.829 68.868 -0.066 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658