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 1muq_1_C DATA FIRST_RESID 2 DATA SEQUENCE NcPLDWLPMN GLcYKIFNQL KTWEDAEMFc RKYKPGcHLA SFHRYGESLE DATA SEQUENCE IAEYISDYHK GQENVWIGLR DKKKDFSWEW TDRSCTDYLT WDKNQPDHYQ DATA SEQUENCE NKEFcVELVS LTGYRLWNDQ VcESKDAFLc QcKF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.414 175.510 -0.159 0.000 1.280 2 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 2 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 3 c N 1.848 120.311 118.600 -0.229 0.000 3.044 3 c HA 0.677 5.250 4.570 0.005 0.000 0.315 3 c C -2.092 171.733 174.090 -0.442 0.000 1.320 3 c CA -0.903 55.149 56.329 -0.463 0.000 1.582 3 c CB 1.454 43.771 42.510 -0.321 0.000 2.039 3 c HN 0.575 nan 8.230 nan 0.000 0.466 4 P HA 0.184 nan 4.420 nan 0.000 0.272 4 P C 0.445 177.682 177.300 -0.106 0.000 1.223 4 P CA -0.224 62.666 63.100 -0.349 0.000 0.784 4 P CB 0.355 31.800 31.700 -0.424 0.000 0.923 5 L N 1.533 122.733 121.223 -0.039 0.000 2.349 5 L HA -0.152 4.191 4.340 0.005 0.000 0.220 5 L C 1.320 178.197 176.870 0.012 0.000 1.130 5 L CA 1.845 56.679 54.840 -0.010 0.000 0.791 5 L CB -1.067 40.992 42.059 0.001 0.000 0.918 5 L HN 0.468 nan 8.230 nan 0.000 0.444 6 D N -3.788 116.662 120.400 0.082 0.000 2.424 6 D HA -0.028 4.615 4.640 0.005 0.000 0.220 6 D C -0.017 176.215 176.300 -0.112 0.000 1.150 6 D CA -0.315 53.684 54.000 -0.003 0.000 0.831 6 D CB -0.184 40.626 40.800 0.016 0.000 0.981 6 D HN 0.071 nan 8.370 nan 0.000 0.500 7 W N 0.422 121.573 121.300 -0.249 0.000 2.719 7 W HA 0.501 5.165 4.660 0.005 0.000 0.352 7 W C -0.514 175.783 176.519 -0.371 0.000 1.085 7 W CA -1.160 56.011 57.345 -0.290 0.000 1.187 7 W CB 1.320 30.623 29.460 -0.262 0.000 1.417 7 W HN -0.196 nan 8.180 nan 0.000 0.557 8 L N 5.138 126.198 121.223 -0.272 0.000 2.259 8 L HA 0.534 4.877 4.340 0.005 0.000 0.288 8 L C -2.500 174.329 176.870 -0.069 0.000 1.051 8 L CA -2.061 52.565 54.840 -0.358 0.000 0.824 8 L CB 0.487 42.056 42.059 -0.818 0.000 1.206 8 L HN 0.038 nan 8.230 nan 0.000 0.429 9 P HA 0.289 nan 4.420 nan 0.000 0.271 9 P C -1.052 176.264 177.300 0.026 0.000 1.226 9 P CA 0.129 63.229 63.100 -0.001 0.000 0.765 9 P CB 0.633 32.310 31.700 -0.039 0.000 0.835 10 M N 3.479 123.145 119.600 0.109 0.000 2.265 10 M HA 0.261 4.745 4.480 0.005 0.000 0.251 10 M C -0.907 175.463 176.300 0.117 0.000 1.005 10 M CA -0.385 54.966 55.300 0.085 0.000 0.998 10 M CB 0.983 33.589 32.600 0.011 0.000 2.070 10 M HN 0.195 nan 8.290 nan 0.000 0.476 11 N N 3.528 122.254 118.700 0.043 0.000 2.705 11 N HA -0.193 4.550 4.740 0.005 0.000 0.255 11 N C 0.665 176.197 175.510 0.037 0.000 1.008 11 N CA 1.842 54.911 53.050 0.032 0.000 0.742 11 N CB -1.272 37.230 38.487 0.024 0.000 0.906 11 N HN 1.247 nan 8.380 nan 0.000 0.541 12 G N -2.070 106.747 108.800 0.027 0.000 2.253 12 G HA2 -0.317 3.646 3.960 0.005 0.000 0.251 12 G HA3 -0.317 3.646 3.960 0.005 0.000 0.251 12 G C 0.061 174.966 174.900 0.008 0.000 0.998 12 G CA 0.632 45.739 45.100 0.012 0.000 0.621 12 G HN 0.434 nan 8.290 nan 0.000 0.524 13 L N -0.167 121.072 121.223 0.026 0.000 2.304 13 L HA 0.753 5.096 4.340 0.005 0.000 0.268 13 L C 0.150 176.990 176.870 -0.051 0.000 1.010 13 L CA -1.247 53.554 54.840 -0.065 0.000 0.813 13 L CB 2.161 44.088 42.059 -0.220 0.000 1.315 13 L HN 0.189 nan 8.230 nan 0.000 0.445 14 c N 0.165 118.692 118.600 -0.123 0.000 2.379 14 c HA 0.663 5.236 4.570 0.005 0.000 0.323 14 c C -0.693 173.443 174.090 0.077 0.000 1.262 14 c CA -0.875 55.513 56.329 0.099 0.000 1.581 14 c CB 0.472 43.104 42.510 0.203 0.000 2.221 14 c HN 0.423 nan 8.230 nan 0.000 0.497 15 Y N 0.988 121.428 120.300 0.233 0.000 2.524 15 Y HA 0.726 5.279 4.550 0.005 0.000 0.344 15 Y C 0.131 175.832 175.900 -0.331 0.000 1.012 15 Y CA -0.826 57.295 58.100 0.035 0.000 1.068 15 Y CB 1.417 39.795 38.460 -0.137 0.000 1.249 15 Y HN 0.568 nan 8.280 nan 0.000 0.468 16 K N 2.486 122.689 120.400 -0.327 0.000 2.561 16 K HA 0.500 4.823 4.320 0.005 0.000 0.254 16 K C -2.024 174.354 176.600 -0.369 0.000 0.942 16 K CA -0.688 55.207 56.287 -0.653 0.000 0.818 16 K CB 1.392 32.739 32.500 -1.923 0.000 1.306 16 K HN 0.626 nan 8.250 nan 0.000 0.435 17 I N 1.365 121.761 120.570 -0.291 0.000 2.472 17 I HA 0.421 4.594 4.170 0.005 0.000 0.290 17 I C -0.611 175.104 176.117 -0.670 0.000 1.016 17 I CA -0.105 60.963 61.300 -0.386 0.000 1.348 17 I CB 0.119 37.845 38.000 -0.456 0.000 1.417 17 I HN 0.283 nan 8.210 nan 0.000 0.521 18 F N 4.046 123.546 119.950 -0.751 0.000 2.426 18 F HA 0.449 4.979 4.527 0.005 0.000 0.348 18 F C 1.311 176.725 175.800 -0.644 0.000 1.124 18 F CA -0.496 57.012 58.000 -0.821 0.000 1.008 18 F CB 1.167 39.306 39.000 -1.435 0.000 1.139 18 F HN 0.433 nan 8.300 nan 0.000 0.452 19 N N 1.730 120.313 118.700 -0.195 0.000 2.520 19 N HA -0.093 4.650 4.740 0.005 0.000 0.185 19 N C 0.148 175.674 175.510 0.026 0.000 1.068 19 N CA 0.445 53.486 53.050 -0.014 0.000 0.911 19 N CB 0.039 38.542 38.487 0.026 0.000 0.961 19 N HN 0.685 nan 8.380 nan 0.000 0.446 20 Q N 0.752 120.556 119.800 0.006 0.000 2.330 20 Q HA 0.157 4.501 4.340 0.005 0.000 0.279 20 Q C -0.126 176.012 176.000 0.231 0.000 1.024 20 Q CA 0.267 56.133 55.803 0.104 0.000 0.900 20 Q CB 0.973 29.757 28.738 0.077 0.000 1.221 20 Q HN 0.200 nan 8.270 nan 0.000 0.396 21 L N 3.327 124.659 121.223 0.182 0.000 2.276 21 L HA 0.424 4.767 4.340 0.005 0.000 0.286 21 L C 0.005 176.994 176.870 0.198 0.000 1.061 21 L CA -0.075 54.887 54.840 0.204 0.000 0.807 21 L CB 0.613 42.755 42.059 0.139 0.000 1.177 21 L HN 0.527 nan 8.230 nan 0.000 0.429 22 K N 0.688 121.239 120.400 0.253 0.000 2.533 22 K HA 0.439 4.762 4.320 0.005 0.000 0.272 22 K C -0.635 176.154 176.600 0.315 0.000 0.985 22 K CA -0.896 55.484 56.287 0.154 0.000 0.876 22 K CB 2.144 34.589 32.500 -0.092 0.000 1.452 22 K HN 0.617 nan 8.250 nan 0.000 0.439 23 T N -2.473 112.186 114.554 0.174 0.000 2.813 23 T HA 0.021 4.374 4.350 0.005 0.000 0.297 23 T C 0.962 175.577 174.700 -0.143 0.000 1.036 23 T CA -0.387 61.828 62.100 0.191 0.000 1.044 23 T CB 0.526 69.452 68.868 0.095 0.000 0.993 23 T HN 0.780 nan 8.240 nan 0.000 0.535 24 W N 1.299 122.101 121.300 -0.829 0.000 2.315 24 W HA -0.185 4.478 4.660 0.005 0.000 0.323 24 W C 2.444 178.616 176.519 -0.577 0.000 1.233 24 W CA 1.998 58.545 57.345 -1.331 0.000 1.267 24 W CB -0.292 28.362 29.460 -1.342 0.000 1.160 24 W HN 1.034 nan 8.180 nan 0.000 0.474 25 E N -0.113 120.070 120.200 -0.027 0.000 2.048 25 E HA -0.320 4.034 4.350 0.005 0.000 0.202 25 E C 1.768 178.212 176.600 -0.261 0.000 1.021 25 E CA 2.109 58.468 56.400 -0.068 0.000 0.825 25 E CB -0.567 29.175 29.700 0.071 0.000 0.756 25 E HN 0.254 nan 8.360 nan 0.000 0.454 26 D N -0.360 119.918 120.400 -0.203 0.000 2.310 26 D HA -0.106 4.537 4.640 0.005 0.000 0.212 26 D C 1.598 177.679 176.300 -0.365 0.000 0.965 26 D CA 0.927 54.808 54.000 -0.199 0.000 0.879 26 D CB 0.062 40.799 40.800 -0.106 0.000 0.921 26 D HN 0.310 nan 8.370 nan 0.000 0.510 27 A N 0.986 123.459 122.820 -0.578 0.000 1.874 27 A HA -0.121 4.202 4.320 0.005 0.000 0.214 27 A C 2.151 179.336 177.584 -0.664 0.000 1.189 27 A CA 0.766 52.227 52.037 -0.959 0.000 0.615 27 A CB -0.168 18.327 19.000 -0.841 0.000 0.830 27 A HN -0.051 nan 8.150 nan 0.000 0.443 28 E N -0.329 119.463 120.200 -0.679 0.000 2.049 28 E HA -0.193 4.160 4.350 0.005 0.000 0.198 28 E C 2.034 178.445 176.600 -0.315 0.000 1.007 28 E CA 1.362 57.445 56.400 -0.528 0.000 0.809 28 E CB -0.329 28.935 29.700 -0.727 0.000 0.749 28 E HN 0.413 nan 8.360 nan 0.000 0.450 29 M N -0.466 118.968 119.600 -0.276 0.000 2.213 29 M HA -0.136 4.348 4.480 0.005 0.000 0.263 29 M C 2.231 178.445 176.300 -0.144 0.000 1.062 29 M CA 0.948 56.142 55.300 -0.178 0.000 1.105 29 M CB -1.160 31.362 32.600 -0.129 0.000 1.385 29 M HN 0.093 nan 8.290 nan 0.000 0.417 30 F N 0.142 119.922 119.950 -0.283 0.000 2.146 30 F HA -0.204 4.326 4.527 0.005 0.000 0.298 30 F C 2.360 178.079 175.800 -0.135 0.000 1.096 30 F CA 1.378 59.254 58.000 -0.207 0.000 1.275 30 F CB -0.278 38.545 39.000 -0.295 0.000 1.008 30 F HN 0.116 nan 8.300 nan 0.000 0.480 31 c N 1.167 119.757 118.600 -0.018 0.000 2.462 31 c HA -0.121 4.452 4.570 0.005 0.000 0.278 31 c C 2.789 176.795 174.090 -0.141 0.000 1.253 31 c CA 0.851 57.166 56.329 -0.022 0.000 1.713 31 c CB -1.207 41.326 42.510 0.037 0.000 2.049 31 c HN 0.409 nan 8.230 nan 0.000 0.477 32 R N 1.015 121.383 120.500 -0.221 0.000 2.139 32 R HA -0.109 4.234 4.340 0.005 0.000 0.243 32 R C 1.532 177.699 176.300 -0.222 0.000 1.145 32 R CA 1.020 56.954 56.100 -0.277 0.000 0.976 32 R CB -0.238 29.896 30.300 -0.276 0.000 0.866 32 R HN 0.490 nan 8.270 nan 0.000 0.449 33 K N -0.425 119.837 120.400 -0.230 0.000 2.387 33 K HA -0.002 4.322 4.320 0.005 0.000 0.198 33 K C 1.223 177.650 176.600 -0.289 0.000 1.022 33 K CA 0.161 56.306 56.287 -0.238 0.000 1.128 33 K CB -0.053 32.314 32.500 -0.222 0.000 0.853 33 K HN 0.265 nan 8.250 nan 0.000 0.523 34 Y N 2.439 122.489 120.300 -0.416 0.000 2.263 34 Y HA -0.147 4.406 4.550 0.005 0.000 0.292 34 Y C 0.346 176.113 175.900 -0.222 0.000 1.130 34 Y CA 1.090 58.966 58.100 -0.372 0.000 1.179 34 Y CB 0.460 38.757 38.460 -0.272 0.000 0.998 34 Y HN 0.007 nan 8.280 nan 0.000 0.532 35 K N -0.697 119.623 120.400 -0.134 0.000 2.675 35 K HA 0.268 4.591 4.320 0.005 0.000 0.280 35 K C -3.340 173.135 176.600 -0.208 0.000 0.993 35 K CA -1.562 54.594 56.287 -0.218 0.000 0.863 35 K CB 1.297 33.641 32.500 -0.261 0.000 1.438 35 K HN -0.280 nan 8.250 nan 0.000 0.389 36 P HA 0.106 nan 4.420 nan 0.000 0.268 36 P C 0.424 177.600 177.300 -0.206 0.000 1.204 36 P CA 1.373 64.363 63.100 -0.184 0.000 0.768 36 P CB 0.743 32.355 31.700 -0.146 0.000 0.842 37 G N 1.259 109.958 108.800 -0.170 0.000 2.134 37 G HA2 -0.159 3.805 3.960 0.005 0.000 0.209 37 G HA3 -0.159 3.805 3.960 0.005 0.000 0.209 37 G C -0.119 174.709 174.900 -0.119 0.000 0.993 37 G CA -0.319 44.706 45.100 -0.125 0.000 0.669 37 G HN 0.689 nan 8.290 nan 0.000 0.519 38 c N -0.214 118.268 118.600 -0.196 0.000 2.493 38 c HA 0.989 5.562 4.570 0.005 0.000 0.326 38 c C 0.212 174.110 174.090 -0.319 0.000 1.200 38 c CA -0.663 55.583 56.329 -0.139 0.000 1.739 38 c CB 1.360 43.820 42.510 -0.085 0.000 2.300 38 c HN 0.586 nan 8.230 nan 0.000 0.500 39 H N -0.875 118.188 119.070 -0.011 0.000 2.933 39 H HA 0.544 5.104 4.556 0.006 0.000 0.310 39 H C -0.898 174.454 175.328 0.040 0.000 1.351 39 H CA -0.761 55.287 56.048 -0.000 0.000 1.137 39 H CB 0.556 30.331 29.762 0.021 0.000 1.853 39 H HN 0.479 nan 8.280 nan 0.000 0.539 40 L N 1.360 122.691 121.223 0.179 0.000 2.426 40 L HA 0.384 4.727 4.340 0.005 0.000 0.271 40 L C 0.562 177.566 176.870 0.224 0.000 1.169 40 L CA -0.622 54.328 54.840 0.183 0.000 0.836 40 L CB 0.542 42.660 42.059 0.100 0.000 1.112 40 L HN 0.726 nan 8.230 nan 0.000 0.465 41 A N 2.980 125.934 122.820 0.224 0.000 2.555 41 A HA 0.272 4.596 4.320 0.005 0.000 0.233 41 A C 0.330 177.870 177.584 -0.073 0.000 1.060 41 A CA 0.187 52.300 52.037 0.127 0.000 0.759 41 A CB 0.035 19.134 19.000 0.165 0.000 0.995 41 A HN 0.759 nan 8.150 nan 0.000 0.506 42 S N 0.375 115.803 115.700 -0.453 0.000 2.566 42 S HA 0.862 5.335 4.470 0.005 0.000 0.298 42 S C -0.845 173.032 174.600 -1.205 0.000 1.083 42 S CA -0.629 56.730 58.200 -1.402 0.000 0.978 42 S CB 1.132 63.568 63.200 -1.272 0.000 1.073 42 S HN 0.470 nan 8.310 nan 0.000 0.491 43 F N 0.829 119.944 119.950 -1.392 0.000 2.532 43 F HA 0.534 5.064 4.527 0.005 0.000 0.321 43 F C 1.008 176.399 175.800 -0.681 0.000 1.089 43 F CA -0.742 56.951 58.000 -0.511 0.000 0.926 43 F CB 2.001 41.183 39.000 0.303 0.000 1.168 43 F HN 0.744 nan 8.300 nan 0.000 0.459 44 H N 1.693 120.769 119.070 0.010 0.000 3.480 44 H HA 0.236 4.795 4.556 0.005 0.000 0.257 44 H C -0.395 174.727 175.328 -0.342 0.000 1.196 44 H CA -0.053 55.982 56.048 -0.021 0.000 1.100 44 H CB 0.918 30.689 29.762 0.014 0.000 1.683 44 H HN 0.590 nan 8.280 nan 0.000 0.702 45 R N -0.773 119.273 120.500 -0.756 0.000 2.634 45 R HA 0.046 4.389 4.340 0.005 0.000 0.263 45 R C -0.552 175.395 176.300 -0.588 0.000 1.060 45 R CA -0.710 55.033 56.100 -0.596 0.000 0.898 45 R CB 0.491 30.701 30.300 -0.151 0.000 1.253 45 R HN -0.147 nan 8.270 nan 0.000 0.461 46 Y N 2.304 122.453 120.300 -0.252 0.000 2.165 46 Y HA -0.081 4.472 4.550 0.005 0.000 0.286 46 Y C 2.113 178.030 175.900 0.027 0.000 1.155 46 Y CA 2.831 60.969 58.100 0.064 0.000 1.164 46 Y CB -0.581 37.965 38.460 0.143 0.000 0.978 46 Y HN 0.938 nan 8.280 nan 0.000 0.513 47 G N -0.337 108.451 108.800 -0.021 0.000 2.469 47 G HA2 -0.290 3.674 3.960 0.005 0.000 0.220 47 G HA3 -0.290 3.674 3.960 0.005 0.000 0.220 47 G C 1.532 176.364 174.900 -0.112 0.000 1.136 47 G CA 1.140 46.185 45.100 -0.092 0.000 0.759 47 G HN 0.538 nan 8.290 nan 0.000 0.562 48 E N 0.485 120.627 120.200 -0.097 0.000 2.072 48 E HA -0.068 4.286 4.350 0.005 0.000 0.191 48 E C 2.915 179.557 176.600 0.070 0.000 0.985 48 E CA 1.027 57.373 56.400 -0.090 0.000 0.801 48 E CB -0.125 29.480 29.700 -0.159 0.000 0.750 48 E HN 0.375 nan 8.360 nan 0.000 0.452 49 S N 1.315 117.129 115.700 0.189 0.000 2.359 49 S HA -0.157 4.317 4.470 0.005 0.000 0.224 49 S C 2.078 176.718 174.600 0.067 0.000 1.035 49 S CA 0.954 59.312 58.200 0.263 0.000 1.018 49 S CB -0.265 63.062 63.200 0.212 0.000 0.876 49 S HN 0.168 nan 8.310 nan 0.000 0.448 50 L N 0.945 122.086 121.223 -0.138 0.000 1.994 50 L HA -0.161 4.182 4.340 0.005 0.000 0.208 50 L C 2.730 179.583 176.870 -0.029 0.000 1.071 50 L CA 1.677 56.431 54.840 -0.143 0.000 0.745 50 L CB -0.665 41.240 42.059 -0.258 0.000 0.892 50 L HN 0.269 nan 8.230 nan 0.000 0.431 51 E N 0.692 120.869 120.200 -0.039 0.000 2.049 51 E HA -0.241 4.113 4.350 0.005 0.000 0.198 51 E C 2.103 178.730 176.600 0.046 0.000 1.007 51 E CA 1.598 57.989 56.400 -0.016 0.000 0.809 51 E CB -0.061 29.594 29.700 -0.075 0.000 0.749 51 E HN 0.245 nan 8.360 nan 0.000 0.450 52 I N 0.761 121.360 120.570 0.049 0.000 2.252 52 I HA -0.175 3.998 4.170 0.005 0.000 0.245 52 I C 2.381 178.615 176.117 0.195 0.000 1.102 52 I CA 1.324 62.709 61.300 0.142 0.000 1.385 52 I CB -1.655 36.439 38.000 0.156 0.000 1.064 52 I HN 0.238 nan 8.210 nan 0.000 0.414 53 A N 0.417 123.346 122.820 0.182 0.000 1.883 53 A HA -0.261 4.062 4.320 0.005 0.000 0.217 53 A C 2.389 180.063 177.584 0.150 0.000 1.186 53 A CA 2.002 54.154 52.037 0.191 0.000 0.624 53 A CB -0.711 18.384 19.000 0.159 0.000 0.822 53 A HN 0.506 nan 8.150 nan 0.000 0.444 54 E N -1.603 118.670 120.200 0.121 0.000 2.072 54 E HA -0.225 4.128 4.350 0.005 0.000 0.191 54 E C 1.858 178.545 176.600 0.145 0.000 0.985 54 E CA 1.284 57.751 56.400 0.112 0.000 0.801 54 E CB -0.335 29.419 29.700 0.090 0.000 0.750 54 E HN 0.757 nan 8.360 nan 0.000 0.452 55 Y N 1.097 121.427 120.300 0.048 0.000 2.097 55 Y HA -0.255 4.298 4.550 0.006 0.000 0.282 55 Y C 2.051 178.002 175.900 0.085 0.000 1.152 55 Y CA 2.001 60.143 58.100 0.070 0.000 1.136 55 Y CB -0.153 38.280 38.460 -0.045 0.000 0.975 55 Y HN 0.015 nan 8.280 nan 0.000 0.498 56 I N -0.181 120.192 120.570 -0.329 0.000 2.208 56 I HA -0.348 3.825 4.170 0.005 0.000 0.245 56 I C 2.476 178.408 176.117 -0.308 0.000 1.097 56 I CA 1.561 62.542 61.300 -0.531 0.000 1.363 56 I CB -0.601 37.012 38.000 -0.645 0.000 1.051 56 I HN 0.227 nan 8.210 nan 0.000 0.413 57 S N 0.493 116.147 115.700 -0.076 0.000 2.370 57 S HA -0.203 4.270 4.470 0.005 0.000 0.226 57 S C 1.580 176.153 174.600 -0.046 0.000 1.033 57 S CA 1.567 59.797 58.200 0.050 0.000 1.011 57 S CB -0.315 62.952 63.200 0.112 0.000 0.852 57 S HN 0.460 nan 8.310 nan 0.000 0.457 58 D N -0.363 119.996 120.400 -0.068 0.000 2.162 58 D HA -0.001 4.643 4.640 0.005 0.000 0.203 58 D C 1.274 177.341 176.300 -0.389 0.000 0.967 58 D CA 1.105 54.995 54.000 -0.182 0.000 0.840 58 D CB -0.103 40.631 40.800 -0.110 0.000 0.972 58 D HN 0.469 nan 8.370 nan 0.000 0.482 59 Y N -0.714 119.411 120.300 -0.292 0.000 2.507 59 Y HA 0.075 4.628 4.550 0.005 0.000 0.263 59 Y C 0.705 176.430 175.900 -0.291 0.000 1.093 59 Y CA -0.343 57.567 58.100 -0.317 0.000 1.285 59 Y CB -0.083 38.114 38.460 -0.439 0.000 1.115 59 Y HN -0.069 nan 8.280 nan 0.000 0.533 60 H N 2.532 121.413 119.070 -0.316 0.000 3.082 60 H HA 0.145 4.704 4.556 0.005 0.000 0.275 60 H C -0.242 174.974 175.328 -0.188 0.000 1.032 60 H CA -0.387 55.482 56.048 -0.299 0.000 1.477 60 H CB 0.308 29.832 29.762 -0.396 0.000 1.520 60 H HN 0.060 nan 8.280 nan 0.000 0.521 61 K N 4.853 125.075 120.400 -0.298 0.000 2.502 61 K HA 0.362 4.685 4.320 0.005 0.000 0.244 61 K C 0.088 176.371 176.600 -0.529 0.000 1.249 61 K CA 0.148 56.238 56.287 -0.330 0.000 1.193 61 K CB 0.242 32.646 32.500 -0.160 0.000 1.674 61 K HN 0.860 nan 8.250 nan 0.000 0.302 62 G N 0.320 108.589 108.800 -0.886 0.000 2.348 62 G HA2 0.014 3.977 3.960 0.005 0.000 0.296 62 G HA3 0.014 3.977 3.960 0.005 0.000 0.296 62 G C -1.079 173.566 174.900 -0.425 0.000 1.258 62 G CA -0.460 44.242 45.100 -0.663 0.000 0.868 62 G HN 0.282 nan 8.290 nan 0.000 0.488 63 Q N -0.619 119.140 119.800 -0.069 0.000 2.040 63 Q HA 0.274 4.617 4.340 0.005 0.000 0.212 63 Q C -0.208 175.905 176.000 0.188 0.000 0.766 63 Q CA 0.073 55.927 55.803 0.084 0.000 0.967 63 Q CB 0.653 29.398 28.738 0.012 0.000 1.202 63 Q HN 0.518 nan 8.270 nan 0.000 0.446 64 E N 0.925 121.293 120.200 0.280 0.000 2.369 64 E HA 0.172 4.525 4.350 0.005 0.000 0.255 64 E C -0.404 176.320 176.600 0.206 0.000 1.172 64 E CA -0.262 56.248 56.400 0.183 0.000 0.932 64 E CB 0.523 30.299 29.700 0.126 0.000 1.040 64 E HN 0.173 nan 8.360 nan 0.000 0.454 65 N N -0.426 118.299 118.700 0.042 0.000 2.381 65 N HA 0.241 4.984 4.740 0.005 0.000 0.254 65 N C -0.980 174.494 175.510 -0.060 0.000 1.264 65 N CA -0.248 52.820 53.050 0.030 0.000 0.942 65 N CB 0.737 39.156 38.487 -0.114 0.000 1.190 65 N HN 0.071 nan 8.380 nan 0.000 0.495 66 V N 0.891 120.809 119.914 0.007 0.000 2.487 66 V HA 0.295 4.418 4.120 0.005 0.000 0.298 66 V C -0.440 175.726 176.094 0.119 0.000 1.028 66 V CA -0.859 61.431 62.300 -0.018 0.000 0.860 66 V CB 0.814 32.618 31.823 -0.030 0.000 0.991 66 V HN 0.542 nan 8.190 nan 0.000 0.427 67 W N 5.375 126.807 121.300 0.219 0.000 2.190 67 W HA 0.588 5.250 4.660 0.005 0.000 0.330 67 W C 0.320 176.992 176.519 0.255 0.000 1.299 67 W CA -0.382 57.123 57.345 0.268 0.000 1.215 67 W CB 0.738 30.343 29.460 0.242 0.000 1.147 67 W HN 0.564 nan 8.180 nan 0.000 0.563 68 I N -0.676 120.252 120.570 0.597 0.000 3.145 68 I HA 0.674 4.847 4.170 0.005 0.000 0.313 68 I C 0.964 177.436 176.117 0.591 0.000 1.122 68 I CA -1.223 60.368 61.300 0.486 0.000 0.987 68 I CB 1.647 39.875 38.000 0.381 0.000 1.236 68 I HN 0.556 nan 8.210 nan 0.000 0.453 69 G N 2.081 111.249 108.800 0.613 0.000 2.807 69 G HA2 0.082 4.045 3.960 0.005 0.000 0.207 69 G HA3 0.082 4.045 3.960 0.005 0.000 0.207 69 G C 0.171 175.562 174.900 0.819 0.000 1.151 69 G CA 0.124 45.646 45.100 0.704 0.000 0.800 69 G HN 0.413 nan 8.290 nan 0.000 0.523 70 L N 1.246 122.755 121.223 0.478 0.000 2.281 70 L HA 0.558 4.902 4.340 0.005 0.000 0.285 70 L C 0.189 177.125 176.870 0.110 0.000 1.074 70 L CA -0.716 54.059 54.840 -0.108 0.000 0.817 70 L CB 0.789 42.314 42.059 -0.890 0.000 1.168 70 L HN 0.192 nan 8.230 nan 0.000 0.434 71 R N 3.225 123.785 120.500 0.101 0.000 2.584 71 R HA 0.269 4.612 4.340 0.005 0.000 0.276 71 R C -1.510 174.784 176.300 -0.010 0.000 1.046 71 R CA -0.642 55.409 56.100 -0.081 0.000 0.906 71 R CB 1.452 31.256 30.300 -0.827 0.000 1.215 71 R HN 0.593 nan 8.270 nan 0.000 0.449 72 D N 3.359 123.672 120.400 -0.145 0.000 2.558 72 D HA 0.108 4.751 4.640 0.005 0.000 0.221 72 D C 1.003 177.094 176.300 -0.348 0.000 1.143 72 D CA -0.034 53.648 54.000 -0.530 0.000 1.010 72 D CB 0.809 40.909 40.800 -1.167 0.000 1.068 72 D HN 0.620 nan 8.370 nan 0.000 0.511 73 K N 1.891 122.134 120.400 -0.262 0.000 2.074 73 K HA -0.153 4.170 4.320 0.005 0.000 0.209 73 K C 0.956 177.398 176.600 -0.264 0.000 1.048 73 K CA 1.081 57.225 56.287 -0.238 0.000 0.926 73 K CB 0.222 32.645 32.500 -0.128 0.000 0.713 73 K HN 0.183 nan 8.250 nan 0.000 0.444 74 K N 0.729 120.994 120.400 -0.225 0.000 2.520 74 K HA 0.059 4.382 4.320 0.005 0.000 0.205 74 K C -0.400 176.075 176.600 -0.208 0.000 1.035 74 K CA 0.056 56.229 56.287 -0.191 0.000 1.188 74 K CB 0.297 32.727 32.500 -0.117 0.000 0.894 74 K HN 0.128 nan 8.250 nan 0.000 0.497 75 K N 1.552 121.757 120.400 -0.325 0.000 2.884 75 K HA -0.196 4.127 4.320 0.005 0.000 0.247 75 K C -0.142 176.532 176.600 0.124 0.000 0.951 75 K CA 1.451 57.580 56.287 -0.264 0.000 0.706 75 K CB -1.162 30.977 32.500 -0.602 0.000 1.240 75 K HN 0.504 nan 8.250 nan 0.000 0.484 76 D N -0.615 119.824 120.400 0.065 0.000 2.720 76 D HA 0.083 4.726 4.640 0.005 0.000 0.285 76 D C -0.159 176.277 176.300 0.228 0.000 1.359 76 D CA -0.727 53.387 54.000 0.191 0.000 0.818 76 D CB -0.153 40.687 40.800 0.066 0.000 1.108 76 D HN 0.142 nan 8.370 nan 0.000 0.474 77 F N 1.183 120.962 119.950 -0.284 0.000 3.043 77 F HA -0.231 4.300 4.527 0.006 0.000 0.290 77 F C 0.260 175.718 175.800 -0.570 0.000 0.844 77 F CA 0.709 58.392 58.000 -0.529 0.000 1.184 77 F CB -2.522 36.362 39.000 -0.193 0.000 1.246 77 F HN 0.172 nan 8.300 nan 0.000 0.536 78 S N -1.017 114.409 115.700 -0.457 0.000 2.512 78 S HA 0.531 5.004 4.470 0.005 0.000 0.291 78 S C -0.433 173.965 174.600 -0.337 0.000 1.151 78 S CA -0.646 57.411 58.200 -0.238 0.000 1.120 78 S CB -0.111 63.022 63.200 -0.112 0.000 1.029 78 S HN 0.272 nan 8.310 nan 0.000 0.485 79 W N 2.105 123.448 121.300 0.072 0.000 2.266 79 W HA 0.474 5.137 4.660 0.005 0.000 0.317 79 W C 0.559 177.024 176.519 -0.091 0.000 1.310 79 W CA -0.496 56.843 57.345 -0.009 0.000 1.207 79 W CB 0.404 29.888 29.460 0.040 0.000 1.199 79 W HN 0.539 nan 8.180 nan 0.000 0.544 80 E N 1.813 122.056 120.200 0.071 0.000 2.292 80 E HA 0.254 4.607 4.350 0.005 0.000 0.272 80 E C -1.369 175.272 176.600 0.069 0.000 0.881 80 E CA -1.038 55.390 56.400 0.048 0.000 0.754 80 E CB 1.521 31.276 29.700 0.091 0.000 1.201 80 E HN 0.361 nan 8.360 nan 0.000 0.425 81 W N 1.686 123.124 121.300 0.230 0.000 2.272 81 W HA 0.072 4.735 4.660 0.005 0.000 0.318 81 W C 1.747 178.371 176.519 0.175 0.000 1.255 81 W CA -0.219 57.254 57.345 0.213 0.000 1.200 81 W CB 1.028 30.609 29.460 0.202 0.000 1.170 81 W HN 0.668 nan 8.180 nan 0.000 0.549 82 T N -2.492 112.358 114.554 0.493 0.000 2.915 82 T HA -0.251 4.102 4.350 0.005 0.000 0.269 82 T C 0.989 175.706 174.700 0.029 0.000 1.071 82 T CA 1.499 63.795 62.100 0.326 0.000 1.132 82 T CB -0.242 68.846 68.868 0.367 0.000 0.878 82 T HN 0.514 nan 8.240 nan 0.000 0.479 83 D N 1.141 121.458 120.400 -0.139 0.000 2.323 83 D HA 0.034 4.678 4.640 0.005 0.000 0.239 83 D C 0.933 177.117 176.300 -0.193 0.000 1.129 83 D CA -0.297 53.332 54.000 -0.619 0.000 0.865 83 D CB -0.710 39.845 40.800 -0.407 0.000 0.913 83 D HN 0.438 nan 8.370 nan 0.000 0.517 84 R N -0.778 119.734 120.500 0.020 0.000 4.000 84 R HA -0.215 4.128 4.340 0.005 0.000 0.348 84 R C 0.320 176.707 176.300 0.144 0.000 1.204 84 R CA 0.985 57.145 56.100 0.099 0.000 0.987 84 R CB -2.385 27.938 30.300 0.037 0.000 1.446 84 R HN 0.538 nan 8.270 nan 0.000 0.555 85 S N -1.184 114.629 115.700 0.187 0.000 2.606 85 S HA 0.272 4.745 4.470 0.005 0.000 0.257 85 S C 0.756 175.595 174.600 0.398 0.000 1.327 85 S CA -0.803 57.506 58.200 0.182 0.000 0.984 85 S CB 1.391 64.663 63.200 0.121 0.000 0.941 85 S HN 0.284 nan 8.310 nan 0.000 0.576 86 C N 1.174 120.679 119.300 0.342 0.000 2.463 86 C HA 0.514 4.977 4.460 0.005 0.000 0.380 86 C C 0.963 176.374 174.990 0.702 0.000 1.264 86 C CA -0.351 58.917 59.018 0.416 0.000 2.161 86 C CB 0.335 28.216 27.740 0.235 0.000 2.515 86 C HN 0.900 nan 8.230 nan 0.000 0.565 87 T N 3.437 118.312 114.554 0.536 0.000 3.414 87 T HA 0.127 4.480 4.350 0.005 0.000 0.304 87 T C 0.399 175.362 174.700 0.439 0.000 1.241 87 T CA 0.103 62.509 62.100 0.509 0.000 1.076 87 T CB -0.475 68.555 68.868 0.269 0.000 1.134 87 T HN 0.827 nan 8.240 nan 0.000 0.759 88 D N 0.761 121.481 120.400 0.535 0.000 2.535 88 D HA 0.086 4.730 4.640 0.005 0.000 0.229 88 D C -0.232 176.347 176.300 0.467 0.000 1.238 88 D CA -0.408 53.837 54.000 0.409 0.000 0.824 88 D CB 0.035 41.040 40.800 0.342 0.000 1.045 88 D HN 0.481 nan 8.370 nan 0.000 0.500 89 Y N 0.323 120.836 120.300 0.356 0.000 2.390 89 Y HA 0.493 5.046 4.550 0.005 0.000 0.324 89 Y C -2.322 173.714 175.900 0.225 0.000 1.151 89 Y CA -0.970 57.288 58.100 0.263 0.000 1.053 89 Y CB 1.272 39.922 38.460 0.316 0.000 1.277 89 Y HN -0.090 nan 8.280 nan 0.000 0.432 90 L N 5.429 126.282 121.223 -0.617 0.000 2.470 90 L HA 0.460 4.803 4.340 0.005 0.000 0.268 90 L C -0.463 175.538 176.870 -1.448 0.000 0.964 90 L CA -0.715 53.546 54.840 -0.965 0.000 0.839 90 L CB 2.570 44.352 42.059 -0.461 0.000 1.276 90 L HN 0.710 nan 8.230 nan 0.000 0.403 91 T N 1.837 115.040 114.554 -2.251 0.000 3.444 91 T HA 0.304 4.658 4.350 0.005 0.000 0.265 91 T C -0.576 173.389 174.700 -1.225 0.000 1.537 91 T CA -0.281 60.921 62.100 -1.496 0.000 1.530 91 T CB -0.249 67.883 68.868 -1.226 0.000 0.958 91 T HN 0.365 nan 8.240 nan 0.000 0.684 92 W N 2.227 123.102 121.300 -0.709 0.000 2.193 92 W HA 0.267 4.930 4.660 0.005 0.000 0.338 92 W C 0.875 177.235 176.519 -0.266 0.000 1.310 92 W CA -0.621 56.498 57.345 -0.378 0.000 1.243 92 W CB 0.331 29.631 29.460 -0.267 0.000 1.165 92 W HN 0.447 nan 8.180 nan 0.000 0.566 93 D N 2.499 122.988 120.400 0.149 0.000 2.344 93 D HA 0.032 4.676 4.640 0.005 0.000 0.244 93 D C -0.137 176.182 176.300 0.032 0.000 1.134 93 D CA -0.379 53.651 54.000 0.049 0.000 0.930 93 D CB 0.709 41.545 40.800 0.060 0.000 1.175 93 D HN 0.219 nan 8.370 nan 0.000 0.437 94 K N 1.757 122.152 120.400 -0.009 0.000 2.543 94 K HA -0.167 4.156 4.320 0.005 0.000 0.279 94 K C 0.049 176.625 176.600 -0.041 0.000 1.001 94 K CA 0.942 57.213 56.287 -0.028 0.000 1.088 94 K CB -0.262 32.217 32.500 -0.034 0.000 0.863 94 K HN 0.696 nan 8.250 nan 0.000 0.488 95 N N 1.147 119.814 118.700 -0.055 0.000 2.936 95 N HA -0.199 4.544 4.740 0.005 0.000 0.236 95 N C -0.938 174.510 175.510 -0.103 0.000 0.930 95 N CA 0.702 53.707 53.050 -0.075 0.000 0.966 95 N CB -0.401 38.041 38.487 -0.075 0.000 1.090 95 N HN 0.597 nan 8.380 nan 0.000 0.592 96 Q N 0.174 119.904 119.800 -0.117 0.000 2.257 96 Q HA 0.501 4.844 4.340 0.005 0.000 0.262 96 Q C -2.288 173.364 176.000 -0.579 0.000 0.997 96 Q CA -1.539 54.126 55.803 -0.230 0.000 0.873 96 Q CB 1.314 30.019 28.738 -0.055 0.000 1.312 96 Q HN 0.086 nan 8.270 nan 0.000 0.450 97 P HA 0.183 nan 4.420 nan 0.000 0.278 97 P C -0.468 176.682 177.300 -0.250 0.000 1.258 97 P CA -0.137 62.492 63.100 -0.785 0.000 0.811 97 P CB 1.118 32.064 31.700 -1.256 0.000 1.063 98 D N -1.999 118.340 120.400 -0.102 0.000 2.449 98 D HA -0.028 4.615 4.640 0.005 0.000 0.255 98 D C 0.213 176.627 176.300 0.191 0.000 1.121 98 D CA 0.038 54.074 54.000 0.061 0.000 0.830 98 D CB -0.966 39.847 40.800 0.021 0.000 1.280 98 D HN 0.632 nan 8.370 nan 0.000 0.522 99 H N -0.021 119.021 119.070 -0.046 0.000 2.819 99 H HA -0.225 4.335 4.556 0.006 0.000 0.315 99 H C -0.799 174.515 175.328 -0.023 0.000 1.242 99 H CA 0.099 56.048 56.048 -0.163 0.000 1.157 99 H CB -2.048 27.662 29.762 -0.086 0.000 1.451 99 H HN 0.398 nan 8.280 nan 0.000 0.430 100 Y N 1.741 122.032 120.300 -0.015 0.000 2.865 100 Y HA -0.171 4.382 4.550 0.005 0.000 0.338 100 Y C 1.292 177.168 175.900 -0.039 0.000 1.269 100 Y CA 0.890 58.980 58.100 -0.015 0.000 1.585 100 Y CB 0.285 38.736 38.460 -0.015 0.000 1.224 100 Y HN 0.525 nan 8.280 nan 0.000 0.554 101 Q N 3.656 123.321 119.800 -0.224 0.000 2.480 101 Q HA -0.473 3.870 4.340 0.005 0.000 0.265 101 Q C 0.142 176.063 176.000 -0.133 0.000 1.072 101 Q CA 0.845 56.484 55.803 -0.272 0.000 1.018 101 Q CB -1.338 27.120 28.738 -0.466 0.000 1.433 101 Q HN 0.888 nan 8.270 nan 0.000 0.513 102 N N -0.218 118.437 118.700 -0.075 0.000 2.701 102 N HA -0.210 4.534 4.740 0.005 0.000 0.250 102 N C -0.377 175.038 175.510 -0.158 0.000 1.046 102 N CA 1.937 54.936 53.050 -0.085 0.000 0.733 102 N CB -0.316 38.205 38.487 0.057 0.000 0.973 102 N HN 0.553 nan 8.380 nan 0.000 0.541 103 K N 0.008 120.224 120.400 -0.306 0.000 2.644 103 K HA 0.191 4.514 4.320 0.005 0.000 0.198 103 K C -0.660 175.739 176.600 -0.335 0.000 1.113 103 K CA -0.043 56.134 56.287 -0.183 0.000 1.073 103 K CB 0.860 33.331 32.500 -0.049 0.000 0.811 103 K HN 0.171 nan 8.250 nan 0.000 0.508 104 E N 0.330 120.050 120.200 -0.800 0.000 2.235 104 E HA 0.252 4.605 4.350 0.005 0.000 0.252 104 E C -0.760 175.337 176.600 -0.838 0.000 0.886 104 E CA -0.307 55.797 56.400 -0.494 0.000 0.767 104 E CB 0.710 30.326 29.700 -0.140 0.000 1.205 104 E HN 0.105 nan 8.360 nan 0.000 0.421 105 F N -0.158 119.754 119.950 -0.063 0.000 2.798 105 F HA 0.236 4.766 4.527 0.005 0.000 0.328 105 F C 0.383 176.167 175.800 -0.028 0.000 1.098 105 F CA -0.320 57.622 58.000 -0.096 0.000 1.172 105 F CB 0.826 39.637 39.000 -0.315 0.000 1.072 105 F HN 0.277 nan 8.300 nan 0.000 0.555 106 c N 1.743 120.365 118.600 0.037 0.000 2.329 106 c HA 0.707 5.280 4.570 0.005 0.000 0.329 106 c C 0.581 174.820 174.090 0.248 0.000 1.275 106 c CA -1.170 55.013 56.329 -0.243 0.000 1.726 106 c CB 1.072 43.082 42.510 -0.834 0.000 2.291 106 c HN -0.018 nan 8.230 nan 0.000 0.514 107 V N 3.915 123.981 119.914 0.253 0.000 2.732 107 V HA 0.437 4.561 4.120 0.005 0.000 0.297 107 V C 0.191 176.601 176.094 0.527 0.000 1.060 107 V CA -0.058 62.430 62.300 0.313 0.000 1.038 107 V CB 1.225 33.016 31.823 -0.053 0.000 1.003 107 V HN 1.019 nan 8.190 nan 0.000 0.481 108 E N 3.679 124.079 120.200 0.333 0.000 2.416 108 E HA 0.647 5.000 4.350 0.005 0.000 0.273 108 E C -1.587 175.085 176.600 0.119 0.000 0.935 108 E CA -1.066 55.468 56.400 0.224 0.000 0.784 108 E CB 2.024 31.692 29.700 -0.053 0.000 1.301 108 E HN 0.417 nan 8.360 nan 0.000 0.454 109 L N 1.825 123.124 121.223 0.126 0.000 2.276 109 L HA 0.304 4.647 4.340 0.005 0.000 0.286 109 L C -0.406 176.556 176.870 0.155 0.000 1.061 109 L CA -1.206 53.754 54.840 0.199 0.000 0.807 109 L CB 1.428 43.665 42.059 0.298 0.000 1.177 109 L HN 0.427 nan 8.230 nan 0.000 0.429 110 V N 3.115 123.079 119.914 0.084 0.000 2.439 110 V HA -0.040 4.083 4.120 0.005 0.000 0.271 110 V C 1.289 177.216 176.094 -0.278 0.000 1.040 110 V CA 0.380 62.652 62.300 -0.048 0.000 1.002 110 V CB 1.148 32.961 31.823 -0.017 0.000 1.000 110 V HN 0.993 nan 8.190 nan 0.000 0.477 111 S N 4.793 120.249 115.700 -0.408 0.000 2.365 111 S HA -0.154 4.319 4.470 0.005 0.000 0.225 111 S C 1.698 175.990 174.600 -0.513 0.000 1.039 111 S CA 1.777 59.497 58.200 -0.800 0.000 1.033 111 S CB -0.260 62.729 63.200 -0.352 0.000 0.887 111 S HN 0.694 nan 8.310 nan 0.000 0.447 112 L N 1.095 122.162 121.223 -0.260 0.000 2.261 112 L HA -0.063 4.281 4.340 0.005 0.000 0.216 112 L C 2.361 179.143 176.870 -0.146 0.000 1.114 112 L CA 1.528 56.269 54.840 -0.165 0.000 0.777 112 L CB -0.942 41.055 42.059 -0.103 0.000 0.910 112 L HN 0.545 nan 8.230 nan 0.000 0.440 113 T N -3.834 110.622 114.554 -0.165 0.000 3.144 113 T HA 0.266 4.619 4.350 0.005 0.000 0.249 113 T C 1.334 175.973 174.700 -0.102 0.000 1.089 113 T CA 0.303 62.343 62.100 -0.100 0.000 0.989 113 T CB 0.390 69.223 68.868 -0.059 0.000 0.992 113 T HN 0.435 nan 8.240 nan 0.000 0.540 114 G N 1.411 110.090 108.800 -0.202 0.000 2.176 114 G HA2 -0.317 3.647 3.960 0.005 0.000 0.252 114 G HA3 -0.317 3.647 3.960 0.005 0.000 0.252 114 G C 0.307 175.219 174.900 0.020 0.000 1.024 114 G CA -0.057 44.974 45.100 -0.116 0.000 0.755 114 G HN 0.724 nan 8.290 nan 0.000 0.507 115 Y N -2.867 117.458 120.300 0.041 0.000 3.929 115 Y HA -0.310 4.243 4.550 0.005 0.000 0.225 115 Y C 1.879 177.827 175.900 0.080 0.000 1.200 115 Y CA 1.438 59.574 58.100 0.060 0.000 1.791 115 Y CB -1.618 36.874 38.460 0.053 0.000 1.561 115 Y HN 0.560 nan 8.280 nan 0.000 0.657 116 R N -0.440 120.140 120.500 0.133 0.000 2.221 116 R HA 0.345 4.688 4.340 0.005 0.000 0.195 116 R C 0.323 176.645 176.300 0.038 0.000 0.956 116 R CA 0.248 56.408 56.100 0.100 0.000 1.064 116 R CB 0.640 30.977 30.300 0.062 0.000 1.049 116 R HN 0.203 nan 8.270 nan 0.000 0.534 117 L N 0.663 121.903 121.223 0.028 0.000 2.322 117 L HA 0.428 4.771 4.340 0.005 0.000 0.269 117 L C -0.632 176.337 176.870 0.166 0.000 1.012 117 L CA -1.099 53.702 54.840 -0.064 0.000 0.815 117 L CB 1.154 43.176 42.059 -0.061 0.000 1.295 117 L HN -0.093 nan 8.230 nan 0.000 0.438 118 W N 0.682 121.912 121.300 -0.116 0.000 2.485 118 W HA 0.531 5.195 4.660 0.006 0.000 0.364 118 W C -0.145 176.465 176.519 0.152 0.000 1.171 118 W CA -1.020 56.267 57.345 -0.096 0.000 1.304 118 W CB 0.587 29.771 29.460 -0.460 0.000 1.335 118 W HN 0.403 nan 8.180 nan 0.000 0.643 119 N N 0.675 119.651 118.700 0.461 0.000 2.446 119 N HA 0.085 4.828 4.740 0.005 0.000 0.272 119 N C -1.591 174.135 175.510 0.362 0.000 1.127 119 N CA -0.432 52.844 53.050 0.377 0.000 0.896 119 N CB 1.314 39.910 38.487 0.181 0.000 1.658 119 N HN 0.345 nan 8.380 nan 0.000 0.483 120 D N 1.222 121.771 120.400 0.247 0.000 2.345 120 D HA 0.293 4.936 4.640 0.005 0.000 0.247 120 D C -0.450 175.973 176.300 0.205 0.000 1.108 120 D CA 0.116 54.255 54.000 0.232 0.000 0.894 120 D CB 1.724 42.627 40.800 0.172 0.000 1.203 120 D HN 0.523 nan 8.370 nan 0.000 0.430 121 Q N 0.934 120.898 119.800 0.273 0.000 2.511 121 Q HA 0.341 4.684 4.340 0.005 0.000 0.289 121 Q C -1.569 174.610 176.000 0.299 0.000 1.021 121 Q CA -0.981 54.989 55.803 0.279 0.000 0.785 121 Q CB 1.913 30.836 28.738 0.308 0.000 1.472 121 Q HN 0.311 nan 8.270 nan 0.000 0.411 122 V N 3.004 123.073 119.914 0.259 0.000 2.420 122 V HA -0.085 4.039 4.120 0.005 0.000 0.274 122 V C 1.129 177.435 176.094 0.354 0.000 1.003 122 V CA 0.318 62.751 62.300 0.222 0.000 1.092 122 V CB -0.417 31.511 31.823 0.175 0.000 1.002 122 V HN 0.997 nan 8.190 nan 0.000 0.473 123 c N 3.407 122.126 118.600 0.198 0.000 2.398 123 c HA -0.132 4.442 4.570 0.005 0.000 0.282 123 c C 2.297 176.485 174.090 0.164 0.000 1.275 123 c CA 0.586 56.941 56.329 0.044 0.000 1.797 123 c CB -0.934 41.545 42.510 -0.050 0.000 1.991 123 c HN 0.886 nan 8.230 nan 0.000 0.505 124 E N 1.192 121.514 120.200 0.204 0.000 2.418 124 E HA 0.018 4.371 4.350 0.005 0.000 0.197 124 E C 1.122 177.889 176.600 0.279 0.000 1.026 124 E CA 0.264 56.781 56.400 0.195 0.000 0.862 124 E CB -0.301 29.481 29.700 0.137 0.000 0.799 124 E HN 0.591 nan 8.360 nan 0.000 0.518 125 S N 1.750 117.698 115.700 0.412 0.000 2.580 125 S HA 0.095 4.568 4.470 0.005 0.000 0.266 125 S C 0.491 175.378 174.600 0.478 0.000 1.354 125 S CA 0.021 58.456 58.200 0.391 0.000 1.008 125 S CB 0.600 64.011 63.200 0.353 0.000 0.898 125 S HN -0.039 nan 8.310 nan 0.000 0.555 126 K N 2.799 123.367 120.400 0.281 0.000 2.425 126 K HA 0.497 4.820 4.320 0.005 0.000 0.259 126 K C -1.006 175.667 176.600 0.121 0.000 0.978 126 K CA -0.504 55.947 56.287 0.273 0.000 0.883 126 K CB 0.991 33.599 32.500 0.179 0.000 1.110 126 K HN 0.473 nan 8.250 nan 0.000 0.436 127 D N 0.476 120.915 120.400 0.065 0.000 2.553 127 D HA 0.537 5.180 4.640 0.005 0.000 0.249 127 D C -0.162 176.181 176.300 0.072 0.000 1.062 127 D CA -0.627 53.243 54.000 -0.216 0.000 1.085 127 D CB 1.792 42.010 40.800 -0.969 0.000 1.350 127 D HN 0.435 nan 8.370 nan 0.000 0.575 128 A N -0.316 122.509 122.820 0.009 0.000 2.240 128 A HA 0.725 5.048 4.320 0.005 0.000 0.292 128 A C -0.752 176.965 177.584 0.220 0.000 1.121 128 A CA -0.164 51.907 52.037 0.056 0.000 0.851 128 A CB 0.186 19.027 19.000 -0.265 0.000 1.167 128 A HN 0.472 nan 8.150 nan 0.000 0.503 129 F N -2.734 117.228 119.950 0.020 0.000 2.645 129 F HA 0.632 5.162 4.527 0.005 0.000 0.310 129 F C -1.256 174.622 175.800 0.130 0.000 1.102 129 F CA -1.283 56.792 58.000 0.124 0.000 0.952 129 F CB 1.365 40.483 39.000 0.197 0.000 1.326 129 F HN 0.423 nan 8.300 nan 0.000 0.456 130 L N 3.004 124.404 121.223 0.295 0.000 2.276 130 L HA 0.504 4.847 4.340 0.005 0.000 0.286 130 L C -0.954 176.109 176.870 0.321 0.000 1.024 130 L CA -0.446 54.531 54.840 0.228 0.000 0.826 130 L CB 0.816 43.024 42.059 0.249 0.000 1.211 130 L HN 0.889 nan 8.230 nan 0.000 0.422 131 c N 3.258 122.040 118.600 0.304 0.000 2.398 131 c HA 0.428 5.001 4.570 0.005 0.000 0.364 131 c C 0.244 174.485 174.090 0.252 0.000 1.219 131 c CA -0.418 56.096 56.329 0.308 0.000 2.312 131 c CB 1.477 44.201 42.510 0.357 0.000 2.428 131 c HN 0.713 nan 8.230 nan 0.000 0.564 132 Q N 1.231 121.134 119.800 0.172 0.000 2.323 132 Q HA 0.649 4.992 4.340 0.005 0.000 0.271 132 Q C -1.638 174.358 176.000 -0.008 0.000 1.048 132 Q CA -0.229 55.503 55.803 -0.117 0.000 0.792 132 Q CB 1.572 30.158 28.738 -0.253 0.000 1.280 132 Q HN 0.902 nan 8.270 nan 0.000 0.441 133 c N 2.560 121.133 118.600 -0.045 0.000 2.994 133 c HA 0.601 5.174 4.570 0.005 0.000 0.304 133 c C -1.108 172.872 174.090 -0.184 0.000 1.273 133 c CA -0.883 55.340 56.329 -0.177 0.000 1.537 133 c CB 2.251 44.471 42.510 -0.484 0.000 2.001 133 c HN 0.839 nan 8.230 nan 0.000 0.471 134 K N 0.825 121.071 120.400 -0.256 0.000 2.206 134 K HA 0.727 5.050 4.320 0.005 0.000 0.264 134 K C -1.182 175.249 176.600 -0.280 0.000 0.967 134 K CA 0.001 56.200 56.287 -0.147 0.000 0.844 134 K CB 1.093 33.523 32.500 -0.116 0.000 1.099 134 K HN 0.419 nan 8.250 nan 0.000 0.441 135 F N 0.000 119.849 119.950 -0.169 0.000 2.286 135 F HA 0.000 4.530 4.527 0.005 0.000 0.279 135 F CA 0.000 57.897 58.000 -0.172 0.000 1.383 135 F CB 0.000 38.869 39.000 -0.219 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574