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 1yro_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 E N 2.530 122.765 120.200 0.058 0.000 2.044 2 E HA 0.393 4.742 4.350 -0.003 0.000 0.282 2 E C -0.021 176.638 176.600 0.098 0.000 1.031 2 E CA -0.346 56.105 56.400 0.086 0.000 0.824 2 E CB 0.625 30.372 29.700 0.078 0.000 1.076 2 E HN 0.365 nan 8.360 nan 0.000 0.395 3 L N 2.108 123.398 121.223 0.112 0.000 2.456 3 L HA 0.284 4.622 4.340 -0.003 0.000 0.257 3 L C 1.057 177.977 176.870 0.083 0.000 1.162 3 L CA -0.562 54.312 54.840 0.056 0.000 0.808 3 L CB 0.529 42.578 42.059 -0.015 0.000 1.136 3 L HN 0.495 nan 8.230 nan 0.000 0.466 4 T N -2.894 111.659 114.554 -0.003 0.000 2.902 4 T HA 0.186 4.534 4.350 -0.003 0.000 0.280 4 T C 0.791 175.373 174.700 -0.197 0.000 0.992 4 T CA -0.827 61.283 62.100 0.017 0.000 1.015 4 T CB 1.727 70.601 68.868 0.011 0.000 1.044 4 T HN 0.650 nan 8.240 nan 0.000 0.520 5 K N -0.209 120.130 120.400 -0.102 0.000 2.044 5 K HA -0.150 4.168 4.320 -0.003 0.000 0.210 5 K C 2.103 178.609 176.600 -0.157 0.000 1.049 5 K CA 1.810 57.970 56.287 -0.213 0.000 0.927 5 K CB -0.635 31.951 32.500 0.143 0.000 0.713 5 K HN 0.737 nan 8.250 nan 0.000 0.443 6 c N 0.956 119.522 118.600 -0.057 0.000 2.429 6 c HA -0.036 4.533 4.570 -0.003 0.000 0.277 6 c C 2.445 176.518 174.090 -0.029 0.000 1.262 6 c CA 0.762 57.078 56.329 -0.022 0.000 1.733 6 c CB -0.586 41.920 42.510 -0.006 0.000 2.010 6 c HN 0.533 nan 8.230 nan 0.000 0.483 7 K N 0.435 120.796 120.400 -0.065 0.000 2.032 7 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 7 K C 1.918 178.485 176.600 -0.055 0.000 1.048 7 K CA 1.457 57.712 56.287 -0.053 0.000 0.927 7 K CB -0.429 32.033 32.500 -0.062 0.000 0.712 7 K HN 0.342 nan 8.250 nan 0.000 0.441 8 V N 1.227 121.031 119.914 -0.183 0.000 2.255 8 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 8 V C 2.197 178.222 176.094 -0.116 0.000 1.051 8 V CA 1.977 64.147 62.300 -0.217 0.000 1.018 8 V CB -0.475 31.048 31.823 -0.500 0.000 0.641 8 V HN 0.292 nan 8.190 nan 0.000 0.445 9 S N -1.155 114.491 115.700 -0.089 0.000 2.374 9 S HA -0.285 4.183 4.470 -0.003 0.000 0.227 9 S C 1.984 176.592 174.600 0.013 0.000 1.037 9 S CA 1.834 60.028 58.200 -0.011 0.000 1.024 9 S CB -0.548 62.668 63.200 0.027 0.000 0.861 9 S HN 0.746 nan 8.310 nan 0.000 0.456 10 H N 1.409 120.452 119.070 -0.046 0.000 2.363 10 H HA 0.082 4.636 4.556 -0.003 0.000 0.301 10 H C 2.260 177.567 175.328 -0.034 0.000 1.074 10 H CA 1.513 57.543 56.048 -0.030 0.000 1.354 10 H CB -0.420 29.325 29.762 -0.028 0.000 1.397 10 H HN 0.373 nan 8.280 nan 0.000 0.516 11 A N 1.687 124.556 122.820 0.083 0.000 1.933 11 A HA -0.085 4.234 4.320 -0.003 0.000 0.218 11 A C 2.383 179.935 177.584 -0.053 0.000 1.175 11 A CA 1.509 53.566 52.037 0.033 0.000 0.628 11 A CB -0.768 18.255 19.000 0.038 0.000 0.814 11 A HN 0.616 nan 8.150 nan 0.000 0.444 12 I N -4.190 116.336 120.570 -0.074 0.000 3.861 12 I HA 0.188 4.356 4.170 -0.003 0.000 0.329 12 I C 1.178 177.230 176.117 -0.109 0.000 1.321 12 I CA 0.020 61.259 61.300 -0.101 0.000 1.126 12 I CB -0.041 37.879 38.000 -0.134 0.000 1.018 12 I HN 0.020 nan 8.210 nan 0.000 0.407 13 K N 1.590 121.923 120.400 -0.112 0.000 2.107 13 K HA -0.213 4.106 4.320 -0.003 0.000 0.211 13 K C 1.240 177.814 176.600 -0.043 0.000 1.049 13 K CA 2.228 58.463 56.287 -0.088 0.000 0.927 13 K CB -0.296 32.110 32.500 -0.157 0.000 0.714 13 K HN 0.445 nan 8.250 nan 0.000 0.452 14 D N 0.487 120.852 120.400 -0.058 0.000 2.351 14 D HA -0.109 4.530 4.640 -0.003 0.000 0.216 14 D C 1.569 177.896 176.300 0.044 0.000 0.968 14 D CA 0.756 54.753 54.000 -0.004 0.000 0.899 14 D CB 0.055 40.827 40.800 -0.046 0.000 0.907 14 D HN 0.269 nan 8.370 nan 0.000 0.514 15 I N 0.546 121.084 120.570 -0.054 0.000 3.419 15 I HA -0.095 4.074 4.170 -0.003 0.000 0.286 15 I C 0.202 176.459 176.117 0.233 0.000 1.268 15 I CA -0.069 61.183 61.300 -0.081 0.000 1.414 15 I CB 0.378 38.134 38.000 -0.406 0.000 1.074 15 I HN -0.265 nan 8.210 nan 0.000 0.457 16 D N 1.005 121.510 120.400 0.175 0.000 2.531 16 D HA 0.082 4.720 4.640 -0.003 0.000 0.239 16 D C 1.157 177.572 176.300 0.191 0.000 1.144 16 D CA 1.550 55.667 54.000 0.195 0.000 0.869 16 D CB 0.537 41.403 40.800 0.110 0.000 1.160 16 D HN 0.488 nan 8.370 nan 0.000 0.484 17 G N 2.876 111.783 108.800 0.178 0.000 2.253 17 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.251 17 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.251 17 G C 0.233 175.161 174.900 0.046 0.000 0.998 17 G CA 0.239 45.381 45.100 0.070 0.000 0.621 17 G HN 0.538 nan 8.290 nan 0.000 0.524 18 Y N 0.451 120.796 120.300 0.076 0.000 2.526 18 Y HA 0.369 4.917 4.550 -0.003 0.000 0.330 18 Y C 1.513 177.454 175.900 0.070 0.000 1.156 18 Y CA 1.420 59.557 58.100 0.062 0.000 1.419 18 Y CB 0.865 39.356 38.460 0.053 0.000 1.250 18 Y HN 0.394 nan 8.280 nan 0.000 0.540 19 Q N 2.562 122.456 119.800 0.157 0.000 2.452 19 Q HA -0.242 4.097 4.340 -0.003 0.000 0.248 19 Q C 0.986 177.017 176.000 0.051 0.000 0.874 19 Q CA 1.541 57.406 55.803 0.102 0.000 1.208 19 Q CB -1.516 27.303 28.738 0.134 0.000 1.569 19 Q HN 1.290 nan 8.270 nan 0.000 0.579 20 G N -1.534 107.292 108.800 0.044 0.000 2.148 20 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.254 20 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.254 20 G C 0.004 174.915 174.900 0.018 0.000 0.981 20 G CA 0.107 45.222 45.100 0.025 0.000 0.670 20 G HN 0.435 nan 8.290 nan 0.000 0.528 21 I N 2.115 122.699 120.570 0.023 0.000 2.331 21 I HA 0.458 4.627 4.170 -0.003 0.000 0.292 21 I C 1.168 177.330 176.117 0.076 0.000 0.998 21 I CA -0.608 60.655 61.300 -0.062 0.000 1.267 21 I CB 0.878 38.704 38.000 -0.290 0.000 1.386 21 I HN 0.371 nan 8.210 nan 0.000 0.476 22 S N 6.149 121.880 115.700 0.052 0.000 2.707 22 S HA 0.491 4.960 4.470 -0.003 0.000 0.276 22 S C 1.146 175.866 174.600 0.200 0.000 1.179 22 S CA -0.774 57.501 58.200 0.125 0.000 0.992 22 S CB 1.433 64.686 63.200 0.088 0.000 1.030 22 S HN 0.536 nan 8.310 nan 0.000 0.554 23 L N 0.329 121.670 121.223 0.198 0.000 2.131 23 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 23 L C 2.283 179.267 176.870 0.191 0.000 1.092 23 L CA 0.945 55.915 54.840 0.216 0.000 0.759 23 L CB -0.713 41.429 42.059 0.139 0.000 0.903 23 L HN 0.690 nan 8.230 nan 0.000 0.435 24 L N -0.538 120.778 121.223 0.155 0.000 2.017 24 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 24 L C 2.472 179.393 176.870 0.085 0.000 1.073 24 L CA 1.414 56.361 54.840 0.178 0.000 0.745 24 L CB -0.565 41.602 42.059 0.180 0.000 0.894 24 L HN 0.294 nan 8.230 nan 0.000 0.432 25 E N -0.597 119.618 120.200 0.025 0.000 2.077 25 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 25 E C 2.079 178.563 176.600 -0.193 0.000 0.989 25 E CA 1.573 57.917 56.400 -0.094 0.000 0.800 25 E CB -0.188 29.471 29.700 -0.069 0.000 0.746 25 E HN 0.476 nan 8.360 nan 0.000 0.452 26 W N 0.785 122.038 121.300 -0.079 0.000 2.381 26 W HA -0.135 4.525 4.660 -0.001 0.000 0.301 26 W C 2.602 179.040 176.519 -0.134 0.000 1.205 26 W CA 0.865 58.125 57.345 -0.142 0.000 1.285 26 W CB -0.115 29.276 29.460 -0.116 0.000 1.133 26 W HN 0.085 nan 8.180 nan 0.000 0.521 27 A N -0.832 122.093 122.820 0.174 0.000 1.940 27 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 27 A C 1.887 179.433 177.584 -0.062 0.000 1.176 27 A CA 1.787 53.950 52.037 0.209 0.000 0.631 27 A CB -1.477 17.716 19.000 0.322 0.000 0.814 27 A HN 0.476 nan 8.150 nan 0.000 0.446 28 c N -1.278 116.928 118.600 -0.657 0.000 2.489 28 c HA -0.006 4.563 4.570 -0.003 0.000 0.279 28 c C 2.664 176.445 174.090 -0.515 0.000 1.266 28 c CA 1.204 56.604 56.329 -1.549 0.000 1.707 28 c CB -1.333 40.183 42.510 -1.657 0.000 2.059 28 c HN 0.403 nan 8.230 nan 0.000 0.481 29 V N 1.591 121.357 119.914 -0.247 0.000 2.287 29 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 29 V C 2.502 178.606 176.094 0.017 0.000 1.053 29 V CA 2.436 64.699 62.300 -0.061 0.000 1.027 29 V CB -0.729 30.969 31.823 -0.208 0.000 0.646 29 V HN 0.608 nan 8.190 nan 0.000 0.447 30 L N -1.300 119.949 121.223 0.044 0.000 2.131 30 L HA -0.178 4.161 4.340 -0.003 0.000 0.210 30 L C 2.363 179.181 176.870 -0.086 0.000 1.092 30 L CA 1.651 56.516 54.840 0.042 0.000 0.759 30 L CB -0.631 41.474 42.059 0.077 0.000 0.903 30 L HN 0.378 nan 8.230 nan 0.000 0.435 31 F N 0.666 120.403 119.950 -0.355 0.000 2.102 31 F HA -0.222 4.304 4.527 -0.003 0.000 0.298 31 F C 2.432 177.937 175.800 -0.492 0.000 1.105 31 F CA 1.805 59.339 58.000 -0.776 0.000 1.239 31 F CB -0.247 38.346 39.000 -0.679 0.000 0.991 31 F HN 0.074 nan 8.300 nan 0.000 0.474 32 H N -1.369 117.625 119.070 -0.126 0.000 2.462 32 H HA -0.044 4.510 4.556 -0.003 0.000 0.292 32 H C 2.120 177.375 175.328 -0.122 0.000 1.049 32 H CA 1.682 57.669 56.048 -0.103 0.000 1.334 32 H CB -0.234 29.549 29.762 0.034 0.000 1.404 32 H HN 0.213 nan 8.280 nan 0.000 0.544 33 T N -1.087 113.477 114.554 0.016 0.000 2.809 33 T HA -0.090 4.258 4.350 -0.003 0.000 0.260 33 T C 1.843 176.535 174.700 -0.013 0.000 1.039 33 T CA 1.537 63.683 62.100 0.077 0.000 1.141 33 T CB -0.037 68.967 68.868 0.227 0.000 0.869 33 T HN 0.459 nan 8.240 nan 0.000 0.437 34 S N -0.938 114.698 115.700 -0.107 0.000 2.787 34 S HA 0.451 4.919 4.470 -0.003 0.000 0.255 34 S C 1.515 175.979 174.600 -0.225 0.000 1.051 34 S CA 0.529 58.663 58.200 -0.110 0.000 1.124 34 S CB 0.413 63.603 63.200 -0.016 0.000 1.104 34 S HN 0.659 nan 8.310 nan 0.000 0.623 35 G N 1.282 109.783 108.800 -0.497 0.000 2.179 35 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.257 35 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.257 35 G C 0.344 175.040 174.900 -0.340 0.000 1.010 35 G CA 0.265 44.947 45.100 -0.697 0.000 0.736 35 G HN 0.860 nan 8.290 nan 0.000 0.513 36 Y N -2.136 118.094 120.300 -0.116 0.000 4.668 36 Y HA -0.178 4.370 4.550 -0.003 0.000 0.234 36 Y C 0.863 176.744 175.900 -0.032 0.000 1.056 36 Y CA 0.388 58.462 58.100 -0.043 0.000 2.025 36 Y CB -2.201 36.280 38.460 0.036 0.000 1.613 36 Y HN 0.554 nan 8.280 nan 0.000 0.653 37 D N 1.036 121.479 120.400 0.072 0.000 2.393 37 D HA 0.218 4.856 4.640 -0.003 0.000 0.232 37 D C 1.315 177.650 176.300 0.059 0.000 1.192 37 D CA 0.751 54.782 54.000 0.052 0.000 0.882 37 D CB 0.801 41.607 40.800 0.010 0.000 1.038 37 D HN 0.352 nan 8.370 nan 0.000 0.499 38 T N 0.806 115.400 114.554 0.068 0.000 3.025 38 T HA -0.164 4.184 4.350 -0.003 0.000 0.270 38 T C 1.057 175.809 174.700 0.087 0.000 1.126 38 T CA 1.027 63.173 62.100 0.076 0.000 1.105 38 T CB -0.046 68.863 68.868 0.068 0.000 0.884 38 T HN 0.450 nan 8.240 nan 0.000 0.522 39 Q N 0.496 120.339 119.800 0.072 0.000 2.188 39 Q HA 0.514 4.852 4.340 -0.003 0.000 0.212 39 Q C 0.446 176.484 176.000 0.064 0.000 0.846 39 Q CA -0.413 55.436 55.803 0.078 0.000 0.989 39 Q CB 0.692 29.467 28.738 0.061 0.000 1.114 39 Q HN 0.655 nan 8.270 nan 0.000 0.488 40 A N 1.033 123.885 122.820 0.053 0.000 2.520 40 A HA 0.276 4.594 4.320 -0.003 0.000 0.245 40 A C -0.071 177.507 177.584 -0.010 0.000 1.072 40 A CA 0.218 52.265 52.037 0.017 0.000 0.761 40 A CB 0.406 19.412 19.000 0.010 0.000 1.004 40 A HN 0.132 nan 8.150 nan 0.000 0.499 41 V N 4.279 124.156 119.914 -0.063 0.000 2.447 41 V HA 0.426 4.544 4.120 -0.003 0.000 0.292 41 V C -0.599 175.399 176.094 -0.159 0.000 1.021 41 V CA -0.364 61.825 62.300 -0.185 0.000 0.850 41 V CB 1.567 33.301 31.823 -0.149 0.000 1.005 41 V HN 0.682 nan 8.190 nan 0.000 0.426 42 V N 4.622 124.423 119.914 -0.189 0.000 2.577 42 V HA 0.509 4.628 4.120 -0.003 0.000 0.303 42 V C -0.211 175.816 176.094 -0.111 0.000 1.042 42 V CA -0.948 61.284 62.300 -0.114 0.000 0.872 42 V CB 2.279 34.061 31.823 -0.069 0.000 0.998 42 V HN 0.797 nan 8.190 nan 0.000 0.423 43 N N 3.075 121.732 118.700 -0.072 0.000 2.525 43 N HA 0.285 5.023 4.740 -0.003 0.000 0.271 43 N C -0.489 175.005 175.510 -0.027 0.000 1.194 43 N CA -0.080 52.945 53.050 -0.042 0.000 0.964 43 N CB 1.144 39.618 38.487 -0.022 0.000 1.126 43 N HN 0.776 nan 8.380 nan 0.000 0.452 44 D N 1.685 122.079 120.400 -0.010 0.000 2.586 44 D HA 0.059 4.697 4.640 -0.003 0.000 0.254 44 D C -1.068 175.235 176.300 0.004 0.000 1.248 44 D CA -0.398 53.595 54.000 -0.011 0.000 0.843 44 D CB -0.435 40.350 40.800 -0.025 0.000 1.332 44 D HN 0.335 nan 8.370 nan 0.000 0.523 45 N N 1.702 120.408 118.700 0.010 0.000 2.537 45 N HA -0.173 4.565 4.740 -0.003 0.000 0.286 45 N C 1.108 176.647 175.510 0.048 0.000 1.245 45 N CA 1.541 54.603 53.050 0.021 0.000 0.704 45 N CB -1.316 37.179 38.487 0.013 0.000 0.910 45 N HN 0.806 nan 8.380 nan 0.000 0.542 46 G N -1.450 107.388 108.800 0.065 0.000 2.267 46 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.257 46 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.257 46 G C 0.227 175.281 174.900 0.256 0.000 0.998 46 G CA 1.376 46.549 45.100 0.121 0.000 0.620 46 G HN 1.670 nan 8.290 nan 0.000 0.529 47 S N -1.279 114.531 115.700 0.184 0.000 2.709 47 S HA 0.870 5.338 4.470 -0.003 0.000 0.302 47 S C -0.599 174.075 174.600 0.123 0.000 1.127 47 S CA 0.340 58.676 58.200 0.228 0.000 0.905 47 S CB 2.653 65.828 63.200 -0.040 0.000 1.151 47 S HN 0.721 nan 8.310 nan 0.000 0.510 48 T N 1.264 115.898 114.554 0.132 0.000 2.893 48 T HA 0.521 4.869 4.350 -0.003 0.000 0.293 48 T C -1.319 173.352 174.700 -0.048 0.000 1.027 48 T CA -0.664 61.427 62.100 -0.014 0.000 0.988 48 T CB 1.503 70.334 68.868 -0.061 0.000 1.043 48 T HN 0.695 nan 8.240 nan 0.000 0.461 49 E N 1.440 121.535 120.200 -0.175 0.000 2.195 49 E HA 0.487 4.835 4.350 -0.003 0.000 0.271 49 E C -1.350 175.117 176.600 -0.221 0.000 0.923 49 E CA -0.779 55.604 56.400 -0.028 0.000 0.790 49 E CB 1.750 31.478 29.700 0.047 0.000 1.155 49 E HN 0.525 nan 8.360 nan 0.000 0.402 50 Y N 0.524 120.905 120.300 0.135 0.000 2.409 50 Y HA 0.501 5.051 4.550 -0.000 0.000 0.343 50 Y C 0.875 176.864 175.900 0.149 0.000 0.973 50 Y CA -0.059 58.116 58.100 0.124 0.000 1.064 50 Y CB 2.120 40.646 38.460 0.110 0.000 1.207 50 Y HN 0.832 nan 8.280 nan 0.000 0.452 51 G N 1.371 110.325 108.800 0.257 0.000 2.697 51 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.240 51 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.240 51 G C 0.463 175.473 174.900 0.184 0.000 1.346 51 G CA 0.005 45.232 45.100 0.212 0.000 0.887 51 G HN 0.839 nan 8.290 nan 0.000 0.569 52 L N -0.851 120.464 121.223 0.154 0.000 2.021 52 L HA 0.043 4.382 4.340 -0.003 0.000 0.215 52 L C 2.533 179.401 176.870 -0.004 0.000 1.074 52 L CA 3.117 57.975 54.840 0.029 0.000 0.760 52 L CB -0.649 41.367 42.059 -0.071 0.000 0.889 52 L HN 0.547 nan 8.230 nan 0.000 0.433 53 F N -0.961 119.109 119.950 0.199 0.000 2.789 53 F HA 0.115 4.641 4.527 -0.001 0.000 0.300 53 F C 0.909 177.024 175.800 0.524 0.000 1.132 53 F CA -0.075 58.155 58.000 0.384 0.000 1.404 53 F CB -0.063 39.128 39.000 0.317 0.000 1.114 53 F HN 0.071 nan 8.300 nan 0.000 0.584 54 Q N 0.947 121.022 119.800 0.458 0.000 2.453 54 Q HA -0.206 4.132 4.340 -0.003 0.000 0.330 54 Q C -0.372 175.865 176.000 0.394 0.000 1.417 54 Q CA 0.590 56.598 55.803 0.342 0.000 0.902 54 Q CB -1.975 26.913 28.738 0.251 0.000 1.154 54 Q HN 0.460 nan 8.270 nan 0.000 0.395 55 I N 0.566 121.359 120.570 0.370 0.000 2.416 55 I HA 0.079 4.247 4.170 -0.003 0.000 0.288 55 I C 1.051 177.388 176.117 0.367 0.000 1.051 55 I CA 0.109 61.565 61.300 0.261 0.000 1.375 55 I CB 1.231 39.326 38.000 0.158 0.000 1.407 55 I HN 0.148 nan 8.210 nan 0.000 0.516 56 S N 3.966 119.913 115.700 0.413 0.000 2.537 56 S HA 0.082 4.550 4.470 -0.003 0.000 0.275 56 S C 0.867 175.646 174.600 0.298 0.000 1.272 56 S CA -0.849 57.575 58.200 0.374 0.000 1.050 56 S CB 0.762 64.174 63.200 0.352 0.000 0.961 56 S HN 0.697 nan 8.310 nan 0.000 0.496 57 D N 3.897 124.436 120.400 0.231 0.000 2.363 57 D HA -0.080 4.558 4.640 -0.003 0.000 0.226 57 D C 1.493 177.609 176.300 -0.307 0.000 1.020 57 D CA 0.326 54.385 54.000 0.099 0.000 0.892 57 D CB -0.181 40.792 40.800 0.289 0.000 0.900 57 D HN 0.614 nan 8.370 nan 0.000 0.531 58 R N -0.747 119.395 120.500 -0.596 0.000 2.090 58 R HA -0.048 4.291 4.340 -0.003 0.000 0.228 58 R C 0.678 176.353 176.300 -1.042 0.000 1.110 58 R CA 1.238 56.537 56.100 -1.334 0.000 0.973 58 R CB -0.010 29.435 30.300 -1.425 0.000 0.869 58 R HN 0.226 nan 8.270 nan 0.000 0.440 59 F N -3.762 115.957 119.950 -0.385 0.000 2.815 59 F HA 0.229 4.754 4.527 -0.004 0.000 0.328 59 F C 1.018 176.422 175.800 -0.659 0.000 0.982 59 F CA -0.766 56.879 58.000 -0.591 0.000 1.154 59 F CB -0.188 38.254 39.000 -0.930 0.000 0.980 59 F HN -0.054 nan 8.300 nan 0.000 0.603 60 W N 0.543 121.898 121.300 0.092 0.000 2.574 60 W HA 0.252 4.909 4.660 -0.005 0.000 0.282 60 W C 0.883 177.390 176.519 -0.020 0.000 1.197 60 W CA 0.243 57.596 57.345 0.013 0.000 1.376 60 W CB -0.326 29.110 29.460 -0.040 0.000 1.091 60 W HN -0.020 nan 8.180 nan 0.000 0.569 61 c N -0.419 118.278 118.600 0.161 0.000 2.848 61 c HA 0.733 5.301 4.570 -0.003 0.000 0.317 61 c C -0.317 173.778 174.090 0.009 0.000 1.260 61 c CA -1.746 54.617 56.329 0.055 0.000 1.656 61 c CB 1.246 43.762 42.510 0.010 0.000 2.174 61 c HN 0.140 nan 8.230 nan 0.000 0.479 62 K N 1.619 122.008 120.400 -0.018 0.000 2.234 62 K HA 0.578 4.896 4.320 -0.003 0.000 0.277 62 K C 0.332 176.913 176.600 -0.031 0.000 1.038 62 K CA 0.176 56.461 56.287 -0.003 0.000 0.888 62 K CB 0.886 33.386 32.500 -0.001 0.000 1.091 62 K HN 1.056 nan 8.250 nan 0.000 0.467 63 S N 1.550 117.267 115.700 0.028 0.000 2.786 63 S HA 0.174 4.643 4.470 -0.003 0.000 0.307 63 S C 0.889 175.520 174.600 0.051 0.000 1.121 63 S CA -0.581 57.632 58.200 0.022 0.000 0.975 63 S CB 1.401 64.683 63.200 0.137 0.000 1.220 63 S HN 0.518 nan 8.310 nan 0.000 0.550 64 S N -0.583 115.146 115.700 0.048 0.000 2.489 64 S HA 0.040 4.508 4.470 -0.003 0.000 0.228 64 S C 1.096 175.700 174.600 0.007 0.000 0.995 64 S CA 0.843 59.058 58.200 0.025 0.000 0.934 64 S CB -0.642 62.572 63.200 0.023 0.000 0.771 64 S HN 0.684 nan 8.310 nan 0.000 0.522 65 E N -0.274 119.942 120.200 0.027 0.000 2.400 65 E HA 0.273 4.621 4.350 -0.003 0.000 0.195 65 E C -0.575 175.854 176.600 -0.285 0.000 1.012 65 E CA 0.301 56.642 56.400 -0.099 0.000 0.875 65 E CB 0.151 29.809 29.700 -0.071 0.000 0.859 65 E HN 0.453 nan 8.360 nan 0.000 0.498 66 F N 0.314 120.260 119.950 -0.008 0.000 2.363 66 F HA 0.295 4.820 4.527 -0.004 0.000 0.366 66 F C -1.756 174.027 175.800 -0.028 0.000 1.083 66 F CA -2.469 55.515 58.000 -0.027 0.000 1.176 66 F CB 1.604 40.575 39.000 -0.048 0.000 1.432 66 F HN -0.051 nan 8.300 nan 0.000 0.482 67 P HA -0.232 nan 4.420 nan 0.000 0.216 67 P C 1.250 178.593 177.300 0.072 0.000 1.153 67 P CA 1.366 64.488 63.100 0.036 0.000 0.858 67 P CB 0.209 31.904 31.700 -0.009 0.000 0.789 68 E N -0.286 119.984 120.200 0.116 0.000 2.437 68 E HA 0.039 4.388 4.350 -0.003 0.000 0.189 68 E C 0.178 176.840 176.600 0.103 0.000 1.054 68 E CA -0.030 56.433 56.400 0.105 0.000 0.874 68 E CB -0.534 29.226 29.700 0.101 0.000 1.011 68 E HN 0.002 nan 8.360 nan 0.000 0.474 69 S N 0.759 116.529 115.700 0.118 0.000 2.562 69 S HA 0.030 4.498 4.470 -0.003 0.000 0.281 69 S C 0.668 175.262 174.600 -0.009 0.000 1.333 69 S CA -0.287 57.917 58.200 0.007 0.000 1.052 69 S CB 0.908 64.106 63.200 -0.004 0.000 0.884 69 S HN 0.147 nan 8.310 nan 0.000 0.506 70 E N 2.918 123.095 120.200 -0.038 0.000 2.347 70 E HA -0.043 4.305 4.350 -0.003 0.000 0.196 70 E C 0.706 177.265 176.600 -0.070 0.000 1.008 70 E CA 0.407 56.771 56.400 -0.060 0.000 0.852 70 E CB -0.351 29.285 29.700 -0.107 0.000 0.783 70 E HN 0.869 nan 8.360 nan 0.000 0.505 71 N N 0.372 119.033 118.700 -0.065 0.000 2.705 71 N HA -0.259 4.480 4.740 -0.003 0.000 0.255 71 N C 0.375 175.864 175.510 -0.034 0.000 1.008 71 N CA -0.134 52.897 53.050 -0.032 0.000 0.742 71 N CB -0.724 37.756 38.487 -0.013 0.000 0.906 71 N HN 0.219 nan 8.380 nan 0.000 0.541 72 I N -0.649 119.870 120.570 -0.085 0.000 2.248 72 I HA -0.359 3.809 4.170 -0.003 0.000 0.248 72 I C 2.212 178.361 176.117 0.053 0.000 1.107 72 I CA 1.341 62.605 61.300 -0.059 0.000 1.373 72 I CB -0.346 37.531 38.000 -0.205 0.000 1.055 72 I HN 0.541 nan 8.210 nan 0.000 0.418 73 c N 0.936 119.605 118.600 0.116 0.000 2.472 73 c HA 0.161 4.729 4.570 -0.003 0.000 0.278 73 c C 1.830 175.938 174.090 0.030 0.000 1.447 73 c CA 0.493 56.875 56.329 0.088 0.000 1.773 73 c CB -1.554 41.018 42.510 0.103 0.000 1.793 73 c HN 0.795 nan 8.230 nan 0.000 0.544 74 G N 1.138 109.950 108.800 0.019 0.000 2.295 74 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.287 74 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.287 74 G C -0.314 174.583 174.900 -0.004 0.000 1.055 74 G CA 0.634 45.735 45.100 0.001 0.000 0.922 74 G HN 0.642 nan 8.290 nan 0.000 0.503 75 I N -0.703 119.864 120.570 -0.004 0.000 2.894 75 I HA 0.627 4.795 4.170 -0.003 0.000 0.302 75 I C 0.298 176.395 176.117 -0.032 0.000 1.188 75 I CA -0.862 60.428 61.300 -0.017 0.000 1.014 75 I CB 2.006 39.995 38.000 -0.018 0.000 1.242 75 I HN 0.208 nan 8.210 nan 0.000 0.430 76 S N 4.073 119.746 115.700 -0.044 0.000 2.549 76 S HA 0.092 4.560 4.470 -0.003 0.000 0.279 76 S C 1.122 175.645 174.600 -0.129 0.000 1.321 76 S CA -0.493 57.663 58.200 -0.073 0.000 1.054 76 S CB 0.768 63.933 63.200 -0.059 0.000 0.899 76 S HN 0.800 nan 8.310 nan 0.000 0.497 77 c N 3.533 121.989 118.600 -0.240 0.000 2.410 77 c HA -0.058 4.510 4.570 -0.003 0.000 0.281 77 c C 2.083 175.941 174.090 -0.388 0.000 1.318 77 c CA 0.381 56.427 56.329 -0.472 0.000 1.776 77 c CB -1.267 40.566 42.510 -1.127 0.000 1.942 77 c HN 0.837 nan 8.230 nan 0.000 0.508 78 D N 0.705 120.964 120.400 -0.234 0.000 2.264 78 D HA -0.081 4.557 4.640 -0.003 0.000 0.208 78 D C 1.995 178.277 176.300 -0.031 0.000 0.966 78 D CA 0.868 54.814 54.000 -0.090 0.000 0.864 78 D CB -0.325 40.450 40.800 -0.042 0.000 0.933 78 D HN 0.428 nan 8.370 nan 0.000 0.499 79 K N 0.356 120.730 120.400 -0.043 0.000 2.504 79 K HA 0.065 4.384 4.320 -0.003 0.000 0.195 79 K C 1.628 178.237 176.600 0.015 0.000 1.036 79 K CA 0.081 56.361 56.287 -0.011 0.000 0.984 79 K CB 0.094 32.582 32.500 -0.020 0.000 0.788 79 K HN 0.295 nan 8.250 nan 0.000 0.488 80 L N 0.176 121.415 121.223 0.026 0.000 2.628 80 L HA 0.163 4.502 4.340 -0.003 0.000 0.229 80 L C 1.187 178.139 176.870 0.137 0.000 1.137 80 L CA 0.080 54.976 54.840 0.093 0.000 0.909 80 L CB 0.090 42.224 42.059 0.125 0.000 1.137 80 L HN -0.042 nan 8.230 nan 0.000 0.470 81 L N -0.248 121.041 121.223 0.109 0.000 2.857 81 L HA 0.167 4.505 4.340 -0.003 0.000 0.249 81 L C 0.094 177.014 176.870 0.084 0.000 1.172 81 L CA -0.313 54.601 54.840 0.123 0.000 0.980 81 L CB -0.002 42.143 42.059 0.144 0.000 1.299 81 L HN 0.262 nan 8.230 nan 0.000 0.535 82 D N -2.844 117.596 120.400 0.067 0.000 2.588 82 D HA 0.142 4.781 4.640 -0.003 0.000 0.268 82 D C 0.119 176.449 176.300 0.051 0.000 1.176 82 D CA -0.582 53.449 54.000 0.050 0.000 1.080 82 D CB 0.590 41.411 40.800 0.036 0.000 1.186 82 D HN -0.261 nan 8.370 nan 0.000 0.619 83 D N -1.535 118.888 120.400 0.039 0.000 2.328 83 D HA 0.091 4.729 4.640 -0.003 0.000 0.221 83 D C -0.450 175.870 176.300 0.033 0.000 1.072 83 D CA 0.163 54.185 54.000 0.036 0.000 0.850 83 D CB 0.036 40.853 40.800 0.029 0.000 0.922 83 D HN 0.253 nan 8.370 nan 0.000 0.516 84 E N 0.501 120.720 120.200 0.031 0.000 2.044 84 E HA 0.139 4.487 4.350 -0.003 0.000 0.282 84 E C 0.387 177.004 176.600 0.028 0.000 1.031 84 E CA -0.195 56.219 56.400 0.023 0.000 0.824 84 E CB 0.671 30.380 29.700 0.015 0.000 1.076 84 E HN -0.112 nan 8.360 nan 0.000 0.395 85 L N 3.345 124.587 121.223 0.030 0.000 2.558 85 L HA 0.047 4.386 4.340 -0.003 0.000 0.225 85 L C 0.964 177.833 176.870 -0.002 0.000 1.128 85 L CA 0.693 55.559 54.840 0.044 0.000 0.868 85 L CB -0.293 41.806 42.059 0.067 0.000 1.006 85 L HN 0.494 nan 8.230 nan 0.000 0.454 86 D N 0.549 120.935 120.400 -0.024 0.000 2.144 86 D HA -0.201 4.438 4.640 -0.003 0.000 0.199 86 D C 1.493 177.741 176.300 -0.087 0.000 0.984 86 D CA 1.579 55.542 54.000 -0.060 0.000 0.834 86 D CB 0.051 40.823 40.800 -0.046 0.000 0.955 86 D HN 0.476 nan 8.370 nan 0.000 0.465 87 D N 0.601 120.963 120.400 -0.062 0.000 2.194 87 D HA -0.131 4.507 4.640 -0.003 0.000 0.204 87 D C 1.251 177.484 176.300 -0.112 0.000 0.964 87 D CA 0.712 54.666 54.000 -0.076 0.000 0.846 87 D CB -0.625 40.148 40.800 -0.044 0.000 0.962 87 D HN 0.067 nan 8.370 nan 0.000 0.490 88 D N 0.631 120.978 120.400 -0.089 0.000 2.097 88 D HA -0.084 4.555 4.640 -0.003 0.000 0.195 88 D C 2.117 178.149 176.300 -0.447 0.000 0.989 88 D CA 0.821 54.742 54.000 -0.132 0.000 0.827 88 D CB -0.252 40.605 40.800 0.096 0.000 0.966 88 D HN 0.273 nan 8.370 nan 0.000 0.456 89 I N 0.908 121.230 120.570 -0.412 0.000 2.226 89 I HA -0.264 3.905 4.170 -0.003 0.000 0.245 89 I C 2.402 178.217 176.117 -0.504 0.000 1.100 89 I CA 1.046 61.986 61.300 -0.599 0.000 1.374 89 I CB -0.262 37.529 38.000 -0.349 0.000 1.057 89 I HN -0.024 nan 8.210 nan 0.000 0.413 90 A N -0.392 122.234 122.820 -0.323 0.000 1.940 90 A HA -0.298 4.020 4.320 -0.003 0.000 0.219 90 A C 2.519 179.953 177.584 -0.250 0.000 1.176 90 A CA 2.006 53.889 52.037 -0.257 0.000 0.631 90 A CB -1.331 17.573 19.000 -0.160 0.000 0.814 90 A HN 0.629 nan 8.150 nan 0.000 0.446 91 c N -0.865 117.585 118.600 -0.251 0.000 2.466 91 c HA 0.182 4.751 4.570 -0.003 0.000 0.278 91 c C 3.159 177.058 174.090 -0.318 0.000 1.288 91 c CA 1.024 57.230 56.329 -0.205 0.000 1.722 91 c CB -1.314 41.110 42.510 -0.143 0.000 2.017 91 c HN 0.681 nan 8.230 nan 0.000 0.488 92 A N 0.414 122.942 122.820 -0.487 0.000 1.940 92 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 92 A C 2.207 179.619 177.584 -0.286 0.000 1.176 92 A CA 1.891 53.654 52.037 -0.457 0.000 0.631 92 A CB -0.577 17.722 19.000 -1.168 0.000 0.814 92 A HN 0.774 nan 8.150 nan 0.000 0.446 93 K N -0.239 119.942 120.400 -0.366 0.000 2.097 93 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 93 K C 2.023 178.536 176.600 -0.145 0.000 1.050 93 K CA 1.498 57.614 56.287 -0.285 0.000 0.938 93 K CB -0.150 32.095 32.500 -0.425 0.000 0.718 93 K HN 0.430 nan 8.250 nan 0.000 0.442 94 K N 0.735 121.053 120.400 -0.138 0.000 2.097 94 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 94 K C 2.090 178.644 176.600 -0.077 0.000 1.049 94 K CA 1.098 57.366 56.287 -0.031 0.000 0.933 94 K CB -0.110 32.425 32.500 0.060 0.000 0.717 94 K HN 0.117 nan 8.250 nan 0.000 0.442 95 I N 1.215 121.566 120.570 -0.365 0.000 2.226 95 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 95 I C 2.228 178.230 176.117 -0.192 0.000 1.100 95 I CA 1.167 62.033 61.300 -0.724 0.000 1.374 95 I CB -0.250 37.003 38.000 -1.245 0.000 1.057 95 I HN 0.125 nan 8.210 nan 0.000 0.413 96 L N 0.489 121.723 121.223 0.019 0.000 2.042 96 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 96 L C 2.804 179.730 176.870 0.094 0.000 1.076 96 L CA 1.498 56.426 54.840 0.147 0.000 0.749 96 L CB -0.657 41.509 42.059 0.178 0.000 0.893 96 L HN 0.267 nan 8.230 nan 0.000 0.432 97 A N -0.330 122.530 122.820 0.067 0.000 1.969 97 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 97 A C 2.125 179.757 177.584 0.081 0.000 1.169 97 A CA 1.365 53.449 52.037 0.078 0.000 0.635 97 A CB -0.362 18.680 19.000 0.070 0.000 0.810 97 A HN 0.387 nan 8.150 nan 0.000 0.445 98 I N -1.742 118.888 120.570 0.101 0.000 2.729 98 I HA 0.007 4.176 4.170 -0.003 0.000 0.256 98 I C 2.304 178.496 176.117 0.125 0.000 1.115 98 I CA 1.463 62.843 61.300 0.133 0.000 1.446 98 I CB 0.100 38.250 38.000 0.250 0.000 1.176 98 I HN 0.246 nan 8.210 nan 0.000 0.446 99 K N 0.971 121.448 120.400 0.129 0.000 2.287 99 K HA 0.329 4.648 4.320 -0.003 0.000 0.199 99 K C 0.568 177.223 176.600 0.091 0.000 1.061 99 K CA 1.017 57.373 56.287 0.115 0.000 0.976 99 K CB 0.442 33.035 32.500 0.155 0.000 0.898 99 K HN 0.316 nan 8.250 nan 0.000 0.492 100 G N 0.151 109.007 108.800 0.094 0.000 2.592 100 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.684 100 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.684 100 G C 0.221 175.233 174.900 0.187 0.000 1.291 100 G CA -0.329 44.840 45.100 0.116 0.000 0.891 100 G HN 0.208 nan 8.290 nan 0.000 0.544 101 I N 0.240 120.882 120.570 0.121 0.000 2.423 101 I HA -0.015 4.154 4.170 -0.003 0.000 0.254 101 I C 1.909 178.146 176.117 0.201 0.000 1.151 101 I CA 2.229 63.587 61.300 0.096 0.000 1.421 101 I CB -0.127 37.604 38.000 -0.447 0.000 1.079 101 I HN 0.488 nan 8.210 nan 0.000 0.431 102 D N -0.853 119.632 120.400 0.141 0.000 2.392 102 D HA -0.204 4.435 4.640 -0.003 0.000 0.228 102 D C 1.711 178.058 176.300 0.078 0.000 1.003 102 D CA 0.526 54.609 54.000 0.139 0.000 0.917 102 D CB -0.226 40.638 40.800 0.106 0.000 0.890 102 D HN 0.519 nan 8.370 nan 0.000 0.532 103 Y N 0.453 120.703 120.300 -0.083 0.000 2.207 103 Y HA -0.173 4.377 4.550 -0.001 0.000 0.287 103 Y C 0.629 176.293 175.900 -0.393 0.000 1.156 103 Y CA 0.945 58.832 58.100 -0.354 0.000 1.182 103 Y CB -0.013 37.951 38.460 -0.827 0.000 0.979 103 Y HN -0.053 nan 8.280 nan 0.000 0.521 104 W N 3.357 124.701 121.300 0.073 0.000 2.422 104 W HA 0.162 4.819 4.660 -0.005 0.000 0.349 104 W C 0.833 177.350 176.519 -0.003 0.000 1.062 104 W CA -0.625 56.738 57.345 0.030 0.000 1.497 104 W CB 0.468 29.998 29.460 0.116 0.000 1.407 104 W HN 0.214 nan 8.180 nan 0.000 0.393 105 K N 2.012 122.429 120.400 0.028 0.000 2.281 105 K HA -0.157 4.161 4.320 -0.003 0.000 0.203 105 K C 1.971 178.612 176.600 0.068 0.000 1.046 105 K CA 1.319 57.621 56.287 0.025 0.000 0.938 105 K CB 0.161 32.634 32.500 -0.044 0.000 0.737 105 K HN 0.359 nan 8.250 nan 0.000 0.458 106 A N 0.373 123.265 122.820 0.119 0.000 2.067 106 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 106 A C 1.851 179.461 177.584 0.043 0.000 1.156 106 A CA 0.528 52.602 52.037 0.060 0.000 0.683 106 A CB -0.439 18.629 19.000 0.113 0.000 0.808 106 A HN 0.373 nan 8.150 nan 0.000 0.455 107 Y N 0.941 121.232 120.300 -0.015 0.000 2.070 107 Y HA -0.264 4.285 4.550 -0.002 0.000 0.280 107 Y C 2.328 178.182 175.900 -0.077 0.000 1.148 107 Y CA 2.469 60.523 58.100 -0.076 0.000 1.125 107 Y CB -0.318 38.099 38.460 -0.071 0.000 0.975 107 Y HN 0.281 nan 8.280 nan 0.000 0.492 108 K N 0.043 120.380 120.400 -0.105 0.000 1.985 108 K HA -0.150 4.169 4.320 -0.003 0.000 0.210 108 K C -0.549 175.928 176.600 -0.205 0.000 1.047 108 K CA 1.767 57.924 56.287 -0.218 0.000 0.932 108 K CB -1.219 31.253 32.500 -0.046 0.000 0.716 108 K HN 0.307 nan 8.250 nan 0.000 0.439 109 P HA -0.126 nan 4.420 nan 0.000 0.219 109 P C 0.997 178.202 177.300 -0.158 0.000 1.150 109 P CA 1.391 64.417 63.100 -0.123 0.000 0.814 109 P CB 0.140 31.785 31.700 -0.091 0.000 0.787 110 M N -1.954 117.517 119.600 -0.214 0.000 2.421 110 M HA 0.140 4.619 4.480 -0.003 0.000 0.258 110 M C 1.007 177.210 176.300 -0.160 0.000 1.122 110 M CA 0.378 55.528 55.300 -0.251 0.000 1.078 110 M CB -0.739 31.487 32.600 -0.623 0.000 1.380 110 M HN -0.044 nan 8.290 nan 0.000 0.499 111 c N 0.196 118.650 118.600 -0.243 0.000 2.969 111 c HA 0.331 4.900 4.570 -0.003 0.000 0.260 111 c C 1.871 175.753 174.090 -0.346 0.000 1.618 111 c CA -0.278 55.902 56.329 -0.248 0.000 1.774 111 c CB -0.997 41.363 42.510 -0.250 0.000 3.063 111 c HN 0.390 nan 8.230 nan 0.000 0.506 112 S N 1.519 117.041 115.700 -0.296 0.000 2.548 112 S HA 0.053 4.522 4.470 -0.003 0.000 0.215 112 S C 0.622 175.155 174.600 -0.112 0.000 0.976 112 S CA 0.300 58.342 58.200 -0.263 0.000 0.908 112 S CB 0.020 63.082 63.200 -0.231 0.000 0.781 112 S HN 0.934 nan 8.310 nan 0.000 0.519 113 E N -0.340 119.832 120.200 -0.046 0.000 2.449 113 E HA 0.479 4.827 4.350 -0.003 0.000 0.278 113 E C -1.333 175.313 176.600 0.077 0.000 1.059 113 E CA -1.221 55.184 56.400 0.009 0.000 0.854 113 E CB 0.406 30.106 29.700 0.000 0.000 1.465 113 E HN -0.167 nan 8.360 nan 0.000 0.462 114 K N 0.776 121.220 120.400 0.074 0.000 3.451 114 K HA -0.194 4.124 4.320 -0.003 0.000 0.273 114 K C 0.483 177.205 176.600 0.204 0.000 0.944 114 K CA 0.575 56.919 56.287 0.096 0.000 0.734 114 K CB -1.530 31.014 32.500 0.074 0.000 1.437 114 K HN 0.528 nan 8.250 nan 0.000 0.454 115 L N -0.294 121.051 121.223 0.204 0.000 2.307 115 L HA -0.087 4.251 4.340 -0.003 0.000 0.211 115 L C 2.363 179.392 176.870 0.263 0.000 1.099 115 L CA 0.649 55.688 54.840 0.332 0.000 0.816 115 L CB -0.151 42.023 42.059 0.191 0.000 0.952 115 L HN 0.277 nan 8.230 nan 0.000 0.455 116 E N 1.280 121.551 120.200 0.119 0.000 2.160 116 E HA -0.276 4.072 4.350 -0.003 0.000 0.195 116 E C 2.133 178.737 176.600 0.006 0.000 0.991 116 E CA 1.469 57.907 56.400 0.064 0.000 0.810 116 E CB -0.087 29.628 29.700 0.026 0.000 0.742 116 E HN 0.600 nan 8.360 nan 0.000 0.466 117 Q N -1.184 118.555 119.800 -0.102 0.000 2.364 117 Q HA -0.156 4.182 4.340 -0.003 0.000 0.209 117 Q C 1.165 176.948 176.000 -0.361 0.000 0.977 117 Q CA 1.257 56.889 55.803 -0.285 0.000 0.885 117 Q CB -0.614 27.848 28.738 -0.460 0.000 0.941 117 Q HN 0.410 nan 8.270 nan 0.000 0.464 118 W N 1.606 122.914 121.300 0.013 0.000 3.256 118 W HA 0.244 4.902 4.660 -0.002 0.000 0.269 118 W C 0.818 177.363 176.519 0.042 0.000 1.310 118 W CA -0.779 56.587 57.345 0.035 0.000 1.673 118 W CB 0.442 29.940 29.460 0.064 0.000 1.115 118 W HN 0.001 nan 8.180 nan 0.000 0.686 119 R N 1.095 121.695 120.500 0.167 0.000 2.539 119 R HA 0.207 4.546 4.340 -0.003 0.000 0.275 119 R C 0.134 176.483 176.300 0.081 0.000 1.077 119 R CA -0.512 55.659 56.100 0.120 0.000 1.097 119 R CB 0.595 30.940 30.300 0.076 0.000 1.018 119 R HN 0.034 nan 8.270 nan 0.000 0.483 120 c N 5.753 124.398 118.600 0.076 0.000 2.629 120 c HA 0.095 4.663 4.570 -0.003 0.000 0.410 120 c C 0.821 174.928 174.090 0.029 0.000 1.339 120 c CA -0.641 55.719 56.329 0.051 0.000 1.810 120 c CB -0.257 42.282 42.510 0.048 0.000 2.549 120 c HN 0.876 nan 8.230 nan 0.000 0.589 121 E N 4.725 124.933 120.200 0.014 0.000 2.443 121 E HA -0.002 4.346 4.350 -0.003 0.000 0.310 121 E C 0.165 176.768 176.600 0.006 0.000 1.202 121 E CA 0.053 56.454 56.400 0.002 0.000 1.301 121 E CB -0.250 29.445 29.700 -0.008 0.000 1.104 121 E HN 0.611 nan 8.360 nan 0.000 0.487 122 K N 2.452 122.860 120.400 0.014 0.000 2.599 122 K HA -0.069 4.249 4.320 -0.003 0.000 0.275 122 K C -1.483 175.123 176.600 0.011 0.000 0.983 122 K CA 0.014 56.311 56.287 0.017 0.000 1.076 122 K CB -0.067 32.446 32.500 0.021 0.000 0.822 122 K HN 0.365 nan 8.250 nan 0.000 0.485 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.105 63.100 0.009 0.000 0.800 123 P CB 0.000 31.707 31.700 0.012 0.000 0.726