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 2gya_1_O DATA FIRST_RESID 2 DATA SEQUENCE RVKRGVIARA RHKKILKQAK GYYGARSRVY RVAFQAVIKA GQYAYRDRRQ DATA SEQUENCE RKRQFRQLWI ARINAAARQN GISYSKFING LKKASVEIDR KILADIAVFD DATA SEQUENCE KVAFTALVEK AKAAL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.298 176.300 -0.004 0.000 0.893 2 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 2 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 3 V N 5.420 125.331 119.914 -0.004 0.000 2.493 3 V HA 0.180 4.300 4.120 -0.000 0.000 0.292 3 V C 0.295 176.387 176.094 -0.005 0.000 1.016 3 V CA -0.124 62.173 62.300 -0.004 0.000 1.097 3 V CB 0.273 32.093 31.823 -0.005 0.000 0.947 3 V HN 0.293 nan 8.190 nan 0.000 0.479 4 K N 5.777 126.174 120.400 -0.004 0.000 2.451 4 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 4 K C 1.221 177.818 176.600 -0.005 0.000 1.020 4 K CA 0.238 56.523 56.287 -0.004 0.000 1.008 4 K CB 0.792 33.290 32.500 -0.003 0.000 0.917 4 K HN 0.844 nan 8.250 nan 0.000 0.478 5 R N 3.655 124.151 120.500 -0.006 0.000 2.133 5 R HA -0.210 4.130 4.340 -0.000 0.000 0.245 5 R C 0.842 177.137 176.300 -0.008 0.000 1.137 5 R CA 2.231 58.326 56.100 -0.008 0.000 0.947 5 R CB -1.023 29.272 30.300 -0.008 0.000 0.865 5 R HN 1.092 nan 8.270 nan 0.000 0.437 6 G N -2.244 106.553 108.800 -0.006 0.000 2.632 6 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.224 6 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.224 6 G C 0.234 175.128 174.900 -0.009 0.000 1.341 6 G CA 0.363 45.459 45.100 -0.006 0.000 0.880 6 G HN 0.930 nan 8.290 nan 0.000 0.566 7 V N -0.720 119.187 119.914 -0.011 0.000 3.394 7 V HA 0.498 4.618 4.120 -0.000 0.000 0.340 7 V C 0.955 177.035 176.094 -0.023 0.000 1.174 7 V CA 1.072 63.361 62.300 -0.017 0.000 1.368 7 V CB -1.917 29.898 31.823 -0.014 0.000 1.111 7 V HN 1.381 nan 8.190 nan 0.000 0.420 8 I N -2.169 118.388 120.570 -0.022 0.000 2.656 8 I HA 0.892 5.062 4.170 -0.000 0.000 0.292 8 I C -0.117 175.985 176.117 -0.025 0.000 1.144 8 I CA -0.774 60.511 61.300 -0.025 0.000 1.038 8 I CB 1.742 39.730 38.000 -0.020 0.000 1.244 8 I HN 0.526 nan 8.210 nan 0.000 0.420 9 A N 4.018 126.820 122.820 -0.030 0.000 2.416 9 A HA -0.020 4.300 4.320 -0.000 0.000 0.679 9 A C 0.831 178.412 177.584 -0.005 0.000 0.152 9 A CA 0.626 52.650 52.037 -0.022 0.000 0.074 9 A CB -0.553 18.434 19.000 -0.023 0.000 3.935 9 A HN 1.294 nan 8.150 nan 0.000 0.542 10 R N -1.360 119.162 120.500 0.036 0.000 3.653 10 R HA -0.237 4.103 4.340 -0.000 0.000 0.485 10 R C 1.089 177.334 176.300 -0.091 0.000 0.840 10 R CA 3.114 59.314 56.100 0.166 0.000 1.409 10 R CB -2.348 28.010 30.300 0.096 0.000 2.089 10 R HN 2.409 nan 8.270 nan 0.000 0.482 11 A N -0.922 121.806 122.820 -0.154 0.000 2.551 11 A HA 0.361 4.681 4.320 -0.000 0.000 0.252 11 A C 1.465 178.943 177.584 -0.177 0.000 1.199 11 A CA -0.122 51.802 52.037 -0.188 0.000 0.972 11 A CB 0.418 19.369 19.000 -0.081 0.000 1.153 11 A HN 0.041 nan 8.150 nan 0.000 0.559 12 R N -0.486 119.930 120.500 -0.139 0.000 2.344 12 R HA 0.094 4.434 4.340 -0.000 0.000 0.209 12 R C 1.626 177.982 176.300 0.092 0.000 0.886 12 R CA 1.159 57.253 56.100 -0.009 0.000 1.040 12 R CB -0.190 30.113 30.300 0.005 0.000 1.114 12 R HN 0.847 nan 8.270 nan 0.000 0.547 13 H N 0.895 120.019 119.070 0.091 0.000 2.307 13 H HA 0.028 4.584 4.556 -0.000 0.000 0.303 13 H C 1.265 176.694 175.328 0.170 0.000 1.073 13 H CA 0.878 56.999 56.048 0.123 0.000 1.338 13 H CB -0.186 29.537 29.762 -0.066 0.000 1.389 13 H HN -0.075 nan 8.280 nan 0.000 0.503 14 K N 0.365 120.647 120.400 -0.197 0.000 2.868 14 K HA 0.123 4.443 4.320 -0.000 0.000 0.304 14 K C 0.192 176.775 176.600 -0.029 0.000 1.007 14 K CA -0.287 56.015 56.287 0.025 0.000 1.123 14 K CB 0.352 32.836 32.500 -0.027 0.000 1.408 14 K HN 0.138 nan 8.250 nan 0.000 0.522 15 K N -0.779 119.611 120.400 -0.017 0.000 3.274 15 K HA -0.159 4.161 4.320 -0.000 0.000 0.305 15 K C -0.210 176.401 176.600 0.019 0.000 1.225 15 K CA 1.103 57.389 56.287 -0.001 0.000 0.904 15 K CB -1.417 31.078 32.500 -0.009 0.000 1.227 15 K HN 0.633 nan 8.250 nan 0.000 0.453 16 I N -1.087 119.485 120.570 0.004 0.000 3.033 16 I HA 0.111 4.281 4.170 -0.000 0.000 0.306 16 I C 1.382 177.475 176.117 -0.040 0.000 1.473 16 I CA -0.611 60.638 61.300 -0.085 0.000 0.951 16 I CB 1.390 39.277 38.000 -0.189 0.000 1.338 16 I HN 0.053 nan 8.210 nan 0.000 0.518 17 L N -0.421 120.743 121.223 -0.099 0.000 5.279 17 L HA -0.271 4.069 4.340 -0.000 0.000 0.428 17 L C 0.110 176.967 176.870 -0.022 0.000 0.974 17 L CA 1.392 56.206 54.840 -0.043 0.000 1.338 17 L CB -1.406 40.688 42.059 0.059 0.000 1.740 17 L HN 0.765 nan 8.230 nan 0.000 0.657 18 K N 0.688 121.079 120.400 -0.015 0.000 2.502 18 K HA 0.627 4.947 4.320 -0.000 0.000 0.254 18 K C 0.344 176.937 176.600 -0.012 0.000 0.947 18 K CA 0.061 56.349 56.287 0.001 0.000 0.834 18 K CB 1.681 34.190 32.500 0.015 0.000 1.112 18 K HN 0.291 nan 8.250 nan 0.000 0.427 19 Q N 0.961 120.758 119.800 -0.005 0.000 7.852 19 Q HA -0.080 4.260 4.340 -0.000 0.000 0.365 19 Q C -0.707 175.284 176.000 -0.015 0.000 0.940 19 Q CA 0.382 56.178 55.803 -0.012 0.000 0.559 19 Q CB -1.367 27.355 28.738 -0.026 0.000 0.183 19 Q HN 0.593 nan 8.270 nan 0.000 0.910 20 A N 1.638 124.458 122.820 -0.001 0.000 2.990 20 A HA 0.424 4.744 4.320 -0.000 0.000 0.282 20 A C 0.533 178.185 177.584 0.114 0.000 1.688 20 A CA -0.145 51.906 52.037 0.023 0.000 1.391 20 A CB 0.121 19.148 19.000 0.046 0.000 1.112 20 A HN 0.264 nan 8.150 nan 0.000 0.588 21 K N 1.041 121.426 120.400 -0.025 0.000 2.314 21 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 21 K C 1.105 177.509 176.600 -0.325 0.000 1.045 21 K CA 1.088 57.330 56.287 -0.075 0.000 0.988 21 K CB 0.441 32.904 32.500 -0.061 0.000 0.783 21 K HN 0.518 nan 8.250 nan 0.000 0.484 22 G N 1.122 109.725 108.800 -0.329 0.000 4.106 22 G HA2 0.332 4.292 3.960 -0.000 0.000 0.344 22 G HA3 0.332 4.292 3.960 -0.000 0.000 0.344 22 G C -0.532 174.056 174.900 -0.521 0.000 1.477 22 G CA -0.604 44.231 45.100 -0.441 0.000 1.068 22 G HN 0.059 nan 8.290 nan 0.000 0.488 23 Y N 0.655 120.753 120.300 -0.337 0.000 2.771 23 Y HA 0.852 5.402 4.550 -0.000 0.000 0.389 23 Y C -0.352 175.174 175.900 -0.624 0.000 1.289 23 Y CA -2.288 55.447 58.100 -0.609 0.000 1.485 23 Y CB 0.347 38.605 38.460 -0.337 0.000 1.596 23 Y HN 0.242 nan 8.280 nan 0.000 0.721 24 Y N -2.100 118.419 120.300 0.365 0.000 2.805 24 Y HA 0.576 5.126 4.550 0.000 0.000 0.323 24 Y C 1.462 177.461 175.900 0.164 0.000 1.279 24 Y CA -1.474 56.739 58.100 0.189 0.000 1.103 24 Y CB 0.661 39.161 38.460 0.066 0.000 1.324 24 Y HN 0.683 nan 8.280 nan 0.000 0.498 25 G N 0.213 109.167 108.800 0.256 0.000 2.586 25 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 25 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 25 G C 0.811 175.737 174.900 0.043 0.000 1.216 25 G CA 1.699 46.866 45.100 0.113 0.000 0.786 25 G HN 0.820 nan 8.290 nan 0.000 0.583 26 A N -0.897 121.959 122.820 0.060 0.000 3.804 26 A HA 0.546 4.865 4.320 -0.000 0.000 0.174 26 A C 1.408 179.014 177.584 0.037 0.000 1.510 26 A CA 0.780 52.814 52.037 -0.006 0.000 1.542 26 A CB -0.083 18.904 19.000 -0.021 0.000 1.611 26 A HN 0.639 nan 8.150 nan 0.000 0.626 27 R N -0.683 119.835 120.500 0.031 0.000 3.538 27 R HA -0.199 4.141 4.340 -0.000 0.000 0.252 27 R C 0.433 176.730 176.300 -0.005 0.000 1.050 27 R CA 1.224 57.368 56.100 0.074 0.000 0.699 27 R CB -2.325 28.161 30.300 0.310 0.000 1.066 27 R HN 0.816 nan 8.270 nan 0.000 0.477 28 S N -1.444 114.198 115.700 -0.098 0.000 2.462 28 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 28 S C 1.223 175.710 174.600 -0.190 0.000 1.005 28 S CA -0.040 58.064 58.200 -0.161 0.000 1.260 28 S CB 0.444 63.485 63.200 -0.264 0.000 0.990 28 S HN 0.462 nan 8.310 nan 0.000 0.477 29 R N 0.598 120.979 120.500 -0.199 0.000 2.156 29 R HA 0.345 4.685 4.340 -0.000 0.000 0.207 29 R C 0.013 176.135 176.300 -0.298 0.000 1.040 29 R CA 0.663 56.647 56.100 -0.193 0.000 1.013 29 R CB 0.308 30.508 30.300 -0.166 0.000 0.931 29 R HN 0.198 nan 8.270 nan 0.000 0.465 30 V N 0.650 120.330 119.914 -0.389 0.000 2.769 30 V HA 0.136 4.256 4.120 -0.000 0.000 0.312 30 V C 0.076 175.770 176.094 -0.666 0.000 1.058 30 V CA -0.773 61.048 62.300 -0.798 0.000 0.952 30 V CB 1.578 33.108 31.823 -0.488 0.000 1.019 30 V HN 0.176 nan 8.190 nan 0.000 0.445 31 Y N 0.692 121.051 120.300 0.098 0.000 2.509 31 Y HA 0.326 4.876 4.550 -0.000 0.000 0.270 31 Y C 1.781 177.837 175.900 0.260 0.000 1.103 31 Y CA -0.295 57.925 58.100 0.200 0.000 1.278 31 Y CB -0.083 38.535 38.460 0.264 0.000 1.087 31 Y HN 0.297 nan 8.280 nan 0.000 0.542 32 R N 1.467 122.070 120.500 0.172 0.000 2.423 32 R HA 0.148 4.488 4.340 -0.000 0.000 0.248 32 R C 0.741 177.103 176.300 0.103 0.000 1.019 32 R CA 0.643 56.854 56.100 0.185 0.000 1.119 32 R CB -0.206 30.191 30.300 0.161 0.000 1.176 32 R HN 0.548 nan 8.270 nan 0.000 0.526 33 V N -4.875 115.086 119.914 0.077 0.000 3.155 33 V HA 0.415 4.535 4.120 -0.000 0.000 0.225 33 V C 0.961 177.107 176.094 0.086 0.000 1.462 33 V CA -0.026 62.310 62.300 0.061 0.000 1.270 33 V CB -0.476 31.354 31.823 0.011 0.000 1.112 33 V HN 0.009 nan 8.190 nan 0.000 0.479 34 A N 0.781 123.624 122.820 0.039 0.000 2.425 34 A HA 0.594 4.914 4.320 -0.000 0.000 0.242 34 A C -0.150 177.468 177.584 0.058 0.000 1.077 34 A CA 0.037 52.025 52.037 -0.082 0.000 0.781 34 A CB -0.789 18.072 19.000 -0.233 0.000 1.020 34 A HN 1.003 nan 8.150 nan 0.000 0.494 35 F N -0.363 119.642 119.950 0.091 0.000 2.117 35 F HA -0.205 4.322 4.527 -0.000 0.000 0.474 35 F C 1.030 176.877 175.800 0.077 0.000 1.237 35 F CA 1.703 59.753 58.000 0.084 0.000 1.530 35 F CB -1.523 37.529 39.000 0.086 0.000 2.435 35 F HN 1.330 nan 8.300 nan 0.000 0.727 36 Q N 0.484 120.428 119.800 0.240 0.000 2.589 36 Q HA -0.255 4.085 4.340 -0.000 0.000 0.154 36 Q C 0.654 176.728 176.000 0.123 0.000 0.562 36 Q CA 1.473 57.369 55.803 0.155 0.000 1.260 36 Q CB -1.624 27.196 28.738 0.137 0.000 0.984 36 Q HN 1.584 nan 8.270 nan 0.000 1.098 37 A N 0.829 123.731 122.820 0.137 0.000 1.970 37 A HA 0.421 4.741 4.320 -0.000 0.000 0.204 37 A C 1.822 179.497 177.584 0.151 0.000 1.325 37 A CA 0.950 53.076 52.037 0.148 0.000 0.767 37 A CB 0.129 19.251 19.000 0.203 0.000 0.949 37 A HN 0.852 nan 8.150 nan 0.000 0.481 38 V N -1.755 118.230 119.914 0.118 0.000 3.541 38 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 38 V C 1.876 178.061 176.094 0.152 0.000 1.213 38 V CA 0.914 63.282 62.300 0.113 0.000 1.149 38 V CB -0.586 31.257 31.823 0.035 0.000 0.822 38 V HN 0.460 nan 8.190 nan 0.000 0.462 39 I N 0.366 121.032 120.570 0.160 0.000 2.315 39 I HA -0.142 4.027 4.170 -0.000 0.000 0.248 39 I C 2.487 178.703 176.117 0.165 0.000 1.117 39 I CA 1.636 63.032 61.300 0.160 0.000 1.404 39 I CB 0.088 38.177 38.000 0.147 0.000 1.071 39 I HN 0.336 nan 8.210 nan 0.000 0.419 40 K N 1.817 122.316 120.400 0.166 0.000 2.148 40 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 40 K C 0.924 177.749 176.600 0.376 0.000 1.050 40 K CA 0.993 57.399 56.287 0.198 0.000 0.942 40 K CB -0.328 32.233 32.500 0.102 0.000 0.724 40 K HN 0.379 nan 8.250 nan 0.000 0.446 41 A N -1.090 121.932 122.820 0.336 0.000 2.310 41 A HA 0.469 4.789 4.320 -0.000 0.000 0.260 41 A C 1.462 179.207 177.584 0.269 0.000 1.112 41 A CA 0.233 52.542 52.037 0.454 0.000 0.804 41 A CB -0.769 18.395 19.000 0.273 0.000 1.081 41 A HN 0.594 nan 8.150 nan 0.000 0.499 42 G N -0.982 107.905 108.800 0.145 0.000 3.548 42 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.224 42 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.224 42 G C 0.734 175.652 174.900 0.032 0.000 1.351 42 G CA 1.437 46.576 45.100 0.066 0.000 0.905 42 G HN 1.503 nan 8.290 nan 0.000 0.561 43 Q N -1.086 118.782 119.800 0.113 0.000 2.846 43 Q HA 0.524 4.864 4.340 -0.000 0.000 0.185 43 Q C 1.515 177.582 176.000 0.112 0.000 1.105 43 Q CA 0.363 56.266 55.803 0.166 0.000 0.724 43 Q CB 0.165 29.007 28.738 0.174 0.000 4.033 43 Q HN 1.749 nan 8.270 nan 0.000 0.373 44 Y N -2.245 118.204 120.300 0.248 0.000 3.062 44 Y HA -0.401 4.149 4.550 -0.000 0.000 0.481 44 Y C 0.298 176.283 175.900 0.141 0.000 1.129 44 Y CA 1.981 60.191 58.100 0.182 0.000 2.748 44 Y CB -2.042 36.479 38.460 0.101 0.000 0.834 44 Y HN 0.738 nan 8.280 nan 0.000 0.534 45 A N 0.098 122.488 122.820 -0.717 0.000 2.585 45 A HA 0.535 4.855 4.320 -0.000 0.000 0.281 45 A C 0.789 178.021 177.584 -0.586 0.000 0.945 45 A CA -0.117 51.448 52.037 -0.787 0.000 1.031 45 A CB -1.159 17.166 19.000 -1.124 0.000 1.221 45 A HN 0.931 nan 8.150 nan 0.000 0.496 46 Y N -0.811 119.347 120.300 -0.235 0.000 2.181 46 Y HA -0.174 4.376 4.550 -0.000 0.000 0.279 46 Y C 1.183 177.019 175.900 -0.106 0.000 1.228 46 Y CA 1.735 59.759 58.100 -0.127 0.000 1.164 46 Y CB -0.293 38.132 38.460 -0.060 0.000 0.959 46 Y HN 0.261 nan 8.280 nan 0.000 0.521 47 R N 0.194 120.319 120.500 -0.625 0.000 2.418 47 R HA 0.078 4.418 4.340 -0.000 0.000 0.218 47 R C -0.804 175.199 176.300 -0.494 0.000 1.151 47 R CA 0.094 55.962 56.100 -0.387 0.000 1.221 47 R CB -0.184 30.028 30.300 -0.146 0.000 1.366 47 R HN 0.426 nan 8.270 nan 0.000 0.767 48 D N 0.538 120.616 120.400 -0.537 0.000 2.855 48 D HA 0.037 4.677 4.640 -0.000 0.000 0.257 48 D C 1.439 177.617 176.300 -0.203 0.000 1.542 48 D CA 0.525 54.302 54.000 -0.372 0.000 1.164 48 D CB 0.155 40.727 40.800 -0.380 0.000 1.004 48 D HN 0.135 nan 8.370 nan 0.000 0.293 49 R N 0.993 121.468 120.500 -0.042 0.000 2.667 49 R HA -0.358 3.982 4.340 -0.000 0.000 0.139 49 R C 1.943 178.228 176.300 -0.025 0.000 0.581 49 R CA 2.469 58.556 56.100 -0.021 0.000 0.270 49 R CB -1.354 28.933 30.300 -0.023 0.000 0.607 49 R HN 0.096 nan 8.270 nan 0.000 0.249 50 R N 1.140 121.609 120.500 -0.052 0.000 2.140 50 R HA -0.267 4.072 4.340 -0.000 0.000 0.250 50 R C 2.154 178.440 176.300 -0.024 0.000 1.150 50 R CA 2.587 58.662 56.100 -0.043 0.000 0.966 50 R CB -0.712 29.541 30.300 -0.078 0.000 0.869 50 R HN 0.673 nan 8.270 nan 0.000 0.445 51 Q N 0.436 120.214 119.800 -0.037 0.000 2.217 51 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 51 Q C 1.954 177.966 176.000 0.020 0.000 0.988 51 Q CA 1.713 57.508 55.803 -0.012 0.000 0.878 51 Q CB -0.202 28.528 28.738 -0.014 0.000 0.909 51 Q HN 0.195 nan 8.270 nan 0.000 0.424 52 R N 0.743 121.259 120.500 0.027 0.000 2.143 52 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 52 R C 0.430 176.785 176.300 0.092 0.000 1.126 52 R CA 1.322 57.458 56.100 0.059 0.000 0.927 52 R CB -0.948 29.385 30.300 0.055 0.000 0.860 52 R HN 0.223 nan 8.270 nan 0.000 0.433 53 K N 1.457 121.905 120.400 0.080 0.000 2.414 53 K HA -0.010 4.310 4.320 -0.000 0.000 0.272 53 K C 0.710 177.349 176.600 0.065 0.000 0.993 53 K CA 0.179 56.521 56.287 0.091 0.000 0.964 53 K CB 0.278 32.822 32.500 0.073 0.000 0.925 53 K HN 0.228 nan 8.250 nan 0.000 0.487 54 R N -0.655 119.883 120.500 0.064 0.000 3.994 54 R HA -0.243 4.097 4.340 -0.000 0.000 0.403 54 R C 1.130 177.448 176.300 0.031 0.000 1.126 54 R CA 1.326 57.449 56.100 0.039 0.000 1.143 54 R CB -1.030 29.289 30.300 0.031 0.000 1.695 54 R HN 0.703 nan 8.270 nan 0.000 0.555 55 Q N -0.093 119.737 119.800 0.049 0.000 2.612 55 Q HA 0.109 4.449 4.340 -0.000 0.000 0.193 55 Q C 0.979 177.019 176.000 0.066 0.000 0.828 55 Q CA 0.498 56.334 55.803 0.055 0.000 0.851 55 Q CB -0.171 28.610 28.738 0.071 0.000 1.178 55 Q HN 0.234 nan 8.270 nan 0.000 0.634 56 F N 2.532 122.433 119.950 -0.081 0.000 2.802 56 F HA 0.211 4.738 4.527 -0.000 0.000 0.300 56 F C 1.551 177.185 175.800 -0.277 0.000 1.168 56 F CA 0.424 58.320 58.000 -0.174 0.000 1.433 56 F CB 0.173 39.091 39.000 -0.136 0.000 1.115 56 F HN 0.097 nan 8.300 nan 0.000 0.582 57 R N 0.250 120.669 120.500 -0.136 0.000 2.323 57 R HA -0.077 4.263 4.340 -0.000 0.000 0.198 57 R C 1.617 177.783 176.300 -0.222 0.000 0.988 57 R CA 0.644 56.660 56.100 -0.139 0.000 1.041 57 R CB -0.249 30.072 30.300 0.035 0.000 0.926 57 R HN 0.459 nan 8.270 nan 0.000 0.476 58 Q N -0.266 119.355 119.800 -0.298 0.000 2.488 58 Q HA -0.023 4.317 4.340 -0.000 0.000 0.211 58 Q C 0.691 176.465 176.000 -0.377 0.000 0.967 58 Q CA 0.940 56.592 55.803 -0.253 0.000 0.926 58 Q CB -0.073 28.541 28.738 -0.207 0.000 0.992 58 Q HN 0.121 nan 8.270 nan 0.000 0.506 59 L N -1.477 119.336 121.223 -0.683 0.000 2.491 59 L HA 0.417 4.757 4.340 -0.000 0.000 0.264 59 L C -0.333 176.269 176.870 -0.447 0.000 1.053 59 L CA -0.291 54.045 54.840 -0.839 0.000 0.858 59 L CB 0.445 41.437 42.059 -1.779 0.000 1.519 59 L HN 0.477 nan 8.230 nan 0.000 0.508 60 W N 0.930 122.125 121.300 -0.174 0.000 3.207 60 W HA -0.256 4.404 4.660 0.000 0.000 0.291 60 W C -0.383 176.134 176.519 -0.003 0.000 1.105 60 W CA 0.170 57.475 57.345 -0.068 0.000 0.612 60 W CB -1.503 27.925 29.460 -0.054 0.000 2.140 60 W HN 0.385 nan 8.180 nan 0.000 1.420 61 I N -5.075 115.587 120.570 0.154 0.000 2.617 61 I HA 0.643 4.813 4.170 -0.000 0.000 0.269 61 I C -0.000 176.102 176.117 -0.025 0.000 1.315 61 I CA -0.461 60.906 61.300 0.112 0.000 1.162 61 I CB 1.211 39.280 38.000 0.114 0.000 1.451 61 I HN 0.476 nan 8.210 nan 0.000 0.454 62 A N 3.875 126.660 122.820 -0.058 0.000 3.955 62 A HA 0.273 4.593 4.320 -0.000 0.000 0.233 62 A C 0.572 178.074 177.584 -0.135 0.000 1.195 62 A CA 0.488 52.441 52.037 -0.140 0.000 0.781 62 A CB -1.183 17.715 19.000 -0.169 0.000 0.975 62 A HN 1.309 nan 8.150 nan 0.000 0.427 63 R N -0.975 119.471 120.500 -0.090 0.000 1.588 63 R HA -0.095 4.244 4.340 -0.000 0.000 0.030 63 R C 1.186 177.463 176.300 -0.039 0.000 0.818 63 R CA 1.750 57.835 56.100 -0.025 0.000 3.474 63 R CB -1.516 28.841 30.300 0.095 0.000 0.772 63 R HN 1.282 nan 8.270 nan 0.000 0.576 64 I N 1.787 122.304 120.570 -0.088 0.000 2.493 64 I HA -0.011 4.159 4.170 -0.000 0.000 0.254 64 I C 1.358 177.150 176.117 -0.541 0.000 1.160 64 I CA 2.239 63.359 61.300 -0.299 0.000 1.445 64 I CB -0.775 37.018 38.000 -0.346 0.000 1.086 64 I HN 0.247 nan 8.210 nan 0.000 0.433 65 N N 1.744 120.239 118.700 -0.342 0.000 2.405 65 N HA 0.138 4.878 4.740 -0.000 0.000 0.175 65 N C 1.601 177.038 175.510 -0.122 0.000 1.051 65 N CA 0.928 53.844 53.050 -0.224 0.000 0.899 65 N CB -0.578 37.828 38.487 -0.136 0.000 1.000 65 N HN 0.380 nan 8.380 nan 0.000 0.451 66 A N -0.199 122.558 122.820 -0.105 0.000 2.167 66 A HA 0.497 4.817 4.320 -0.000 0.000 0.214 66 A C 2.164 179.736 177.584 -0.019 0.000 1.151 66 A CA 0.893 52.898 52.037 -0.053 0.000 0.735 66 A CB -0.521 18.454 19.000 -0.043 0.000 0.802 66 A HN 0.434 nan 8.150 nan 0.000 0.467 67 A N 0.002 122.805 122.820 -0.029 0.000 1.871 67 A HA 0.579 4.899 4.320 -0.000 0.000 0.211 67 A C 1.809 179.454 177.584 0.101 0.000 1.207 67 A CA 1.075 53.147 52.037 0.059 0.000 0.620 67 A CB -0.891 18.142 19.000 0.056 0.000 0.860 67 A HN 0.789 nan 8.150 nan 0.000 0.450 68 A N -1.271 121.547 122.820 -0.003 0.000 2.495 68 A HA 0.492 4.812 4.320 -0.000 0.000 0.260 68 A C 1.068 178.675 177.584 0.038 0.000 1.608 68 A CA 0.253 52.308 52.037 0.031 0.000 0.834 68 A CB -0.202 18.791 19.000 -0.013 0.000 1.526 68 A HN 0.766 nan 8.150 nan 0.000 0.578 69 R N -0.770 119.757 120.500 0.046 0.000 3.127 69 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 69 R C 0.212 176.540 176.300 0.047 0.000 0.896 69 R CA 1.466 57.593 56.100 0.045 0.000 0.624 69 R CB -1.491 28.827 30.300 0.030 0.000 1.154 69 R HN 0.993 nan 8.270 nan 0.000 0.474 70 Q N -0.084 119.754 119.800 0.063 0.000 1.275 70 Q HA 0.039 4.379 4.340 -0.000 0.000 0.133 70 Q C -0.658 175.394 176.000 0.086 0.000 0.604 70 Q CA 0.359 56.208 55.803 0.077 0.000 0.612 70 Q CB 0.264 29.065 28.738 0.106 0.000 1.072 70 Q HN 0.641 nan 8.270 nan 0.000 0.327 71 N N 0.385 119.132 118.700 0.079 0.000 2.588 71 N HA 0.442 5.181 4.740 -0.000 0.000 0.298 71 N C -0.240 175.292 175.510 0.036 0.000 1.718 71 N CA 0.187 53.269 53.050 0.053 0.000 0.888 71 N CB 1.911 40.420 38.487 0.036 0.000 1.389 71 N HN 0.386 nan 8.380 nan 0.000 0.491 72 G N 0.888 109.712 108.800 0.040 0.000 2.341 72 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.196 72 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.196 72 G C -0.524 174.403 174.900 0.046 0.000 1.231 72 G CA -0.562 44.559 45.100 0.036 0.000 1.155 72 G HN 0.094 nan 8.290 nan 0.000 0.529 73 I N -0.183 120.416 120.570 0.048 0.000 3.394 73 I HA 0.783 4.953 4.170 -0.000 0.000 0.264 73 I C 0.811 176.978 176.117 0.083 0.000 1.184 73 I CA 0.522 61.857 61.300 0.060 0.000 0.890 73 I CB 0.403 38.425 38.000 0.038 0.000 1.619 73 I HN 1.692 nan 8.210 nan 0.000 0.820 74 S N -0.828 114.941 115.700 0.116 0.000 2.840 74 S HA 0.417 4.887 4.470 -0.000 0.000 0.307 74 S C 0.754 175.468 174.600 0.191 0.000 1.180 74 S CA 0.044 58.330 58.200 0.144 0.000 0.846 74 S CB 0.632 63.924 63.200 0.153 0.000 1.233 74 S HN 1.085 nan 8.310 nan 0.000 0.548 75 Y N 0.960 121.194 120.300 -0.110 0.000 2.772 75 Y HA -0.421 4.129 4.550 -0.000 0.000 0.227 75 Y C 2.055 178.153 175.900 0.329 0.000 1.411 75 Y CA 3.058 61.209 58.100 0.086 0.000 1.072 75 Y CB -2.623 35.833 38.460 -0.007 0.000 0.605 75 Y HN 1.038 nan 8.280 nan 0.000 0.582 76 S N 0.583 115.670 115.700 -1.023 0.000 2.369 76 S HA -0.324 4.146 4.470 -0.000 0.000 0.225 76 S C 1.713 176.193 174.600 -0.201 0.000 1.043 76 S CA 2.102 59.886 58.200 -0.694 0.000 1.074 76 S CB -0.555 62.148 63.200 -0.827 0.000 0.962 76 S HN 0.739 nan 8.310 nan 0.000 0.433 77 K N -0.036 120.303 120.400 -0.101 0.000 2.699 77 K HA 0.290 4.610 4.320 -0.000 0.000 0.210 77 K C 0.568 177.208 176.600 0.067 0.000 1.076 77 K CA -0.257 56.016 56.287 -0.024 0.000 1.109 77 K CB 0.127 32.605 32.500 -0.036 0.000 0.862 77 K HN 0.558 nan 8.250 nan 0.000 0.470 78 F N -1.388 118.531 119.950 -0.053 0.000 2.602 78 F HA 0.297 4.824 4.527 -0.000 0.000 0.284 78 F C 0.730 176.526 175.800 -0.007 0.000 1.111 78 F CA -0.263 57.730 58.000 -0.013 0.000 1.405 78 F CB 0.168 39.182 39.000 0.025 0.000 1.121 78 F HN -0.055 nan 8.300 nan 0.000 0.603 79 I N 1.701 121.759 120.570 -0.853 0.000 3.805 79 I HA 0.284 4.454 4.170 -0.000 0.000 0.337 79 I C -0.526 175.399 176.117 -0.320 0.000 1.539 79 I CA 0.022 60.816 61.300 -0.843 0.000 1.176 79 I CB -0.587 36.983 38.000 -0.718 0.000 1.248 79 I HN 0.310 nan 8.210 nan 0.000 0.437 80 N N 1.194 119.761 118.700 -0.223 0.000 2.824 80 N HA 0.252 4.992 4.740 -0.000 0.000 0.224 80 N C -0.024 175.426 175.510 -0.100 0.000 1.418 80 N CA 0.545 53.520 53.050 -0.125 0.000 0.743 80 N CB 1.124 39.560 38.487 -0.086 0.000 1.395 80 N HN 0.371 nan 8.380 nan 0.000 0.548 81 G N 1.248 109.984 108.800 -0.107 0.000 3.732 81 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.220 81 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.220 81 G C 0.540 175.385 174.900 -0.092 0.000 0.903 81 G CA 0.089 45.142 45.100 -0.078 0.000 0.896 81 G HN 0.364 nan 8.290 nan 0.000 0.685 82 L N 0.475 121.618 121.223 -0.135 0.000 2.298 82 L HA 0.484 4.824 4.340 -0.000 0.000 0.209 82 L C 1.345 178.152 176.870 -0.105 0.000 1.084 82 L CA 1.550 56.304 54.840 -0.143 0.000 0.816 82 L CB -0.358 41.556 42.059 -0.242 0.000 0.967 82 L HN 0.202 nan 8.230 nan 0.000 0.460 83 K N -0.167 120.172 120.400 -0.100 0.000 2.570 83 K HA 0.025 4.345 4.320 -0.000 0.000 0.210 83 K C 0.772 177.338 176.600 -0.057 0.000 1.048 83 K CA -0.187 56.057 56.287 -0.072 0.000 1.167 83 K CB 0.937 33.395 32.500 -0.071 0.000 0.892 83 K HN 0.037 nan 8.250 nan 0.000 0.480 84 K N 1.157 121.523 120.400 -0.057 0.000 2.323 84 K HA 0.260 4.580 4.320 -0.000 0.000 0.232 84 K C -0.159 176.419 176.600 -0.037 0.000 1.068 84 K CA 0.393 56.653 56.287 -0.044 0.000 0.892 84 K CB 0.202 32.675 32.500 -0.045 0.000 1.207 84 K HN 0.044 nan 8.250 nan 0.000 0.456 85 A N 0.517 123.314 122.820 -0.037 0.000 2.317 85 A HA 0.693 5.013 4.320 -0.000 0.000 0.327 85 A C -0.662 176.903 177.584 -0.032 0.000 1.178 85 A CA 0.282 52.300 52.037 -0.031 0.000 0.817 85 A CB 0.133 19.116 19.000 -0.028 0.000 1.189 85 A HN 0.927 nan 8.150 nan 0.000 0.489 86 S N -0.186 115.497 115.700 -0.027 0.000 4.122 86 S HA -0.137 4.333 4.470 -0.000 0.000 0.650 86 S C 0.681 175.266 174.600 -0.026 0.000 1.049 86 S CA 0.513 58.698 58.200 -0.026 0.000 1.216 86 S CB -1.876 61.308 63.200 -0.028 0.000 0.338 86 S HN 2.220 nan 8.310 nan 0.000 1.492 87 V N -1.322 118.579 119.914 -0.023 0.000 3.241 87 V HA 0.299 4.419 4.120 -0.000 0.000 0.269 87 V C 0.905 176.983 176.094 -0.027 0.000 1.151 87 V CA 1.841 64.128 62.300 -0.022 0.000 1.158 87 V CB -1.733 30.079 31.823 -0.018 0.000 0.764 87 V HN 1.812 nan 8.190 nan 0.000 0.508 88 E N 0.558 120.738 120.200 -0.033 0.000 5.642 88 E HA -0.246 4.104 4.350 -0.000 0.000 0.186 88 E C -0.588 175.990 176.600 -0.038 0.000 1.588 88 E CA 0.300 56.674 56.400 -0.042 0.000 1.263 88 E CB -0.811 28.862 29.700 -0.044 0.000 1.005 88 E HN 0.538 nan 8.360 nan 0.000 0.322 89 I N 5.360 125.907 120.570 -0.038 0.000 2.471 89 I HA 0.027 4.197 4.170 -0.000 0.000 0.286 89 I C 0.943 177.041 176.117 -0.033 0.000 1.079 89 I CA 0.015 61.297 61.300 -0.030 0.000 1.398 89 I CB 0.383 38.368 38.000 -0.024 0.000 1.403 89 I HN 0.545 nan 8.210 nan 0.000 0.530 90 D N 8.240 128.626 120.400 -0.023 0.000 2.419 90 D HA -0.087 4.553 4.640 -0.000 0.000 0.236 90 D C -0.031 176.261 176.300 -0.013 0.000 1.165 90 D CA -0.215 53.774 54.000 -0.018 0.000 0.882 90 D CB 0.772 41.566 40.800 -0.010 0.000 1.201 90 D HN 0.484 nan 8.370 nan 0.000 0.443 91 R N 1.541 122.038 120.500 -0.004 0.000 2.280 91 R HA 0.100 4.440 4.340 -0.000 0.000 0.326 91 R C -0.274 176.043 176.300 0.028 0.000 1.080 91 R CA -0.517 55.593 56.100 0.018 0.000 1.002 91 R CB 0.304 30.629 30.300 0.042 0.000 1.136 91 R HN 0.337 nan 8.270 nan 0.000 0.509 92 K N 3.215 123.613 120.400 -0.004 0.000 2.868 92 K HA 0.074 4.394 4.320 -0.000 0.000 0.217 92 K C 1.802 178.340 176.600 -0.103 0.000 1.712 92 K CA 0.573 56.849 56.287 -0.018 0.000 1.134 92 K CB -0.520 31.978 32.500 -0.002 0.000 2.040 92 K HN 0.501 nan 8.250 nan 0.000 0.487 93 I N 0.645 121.161 120.570 -0.090 0.000 2.394 93 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 93 I C 1.257 177.276 176.117 -0.163 0.000 1.136 93 I CA 0.341 61.562 61.300 -0.131 0.000 1.425 93 I CB -0.158 37.797 38.000 -0.075 0.000 1.079 93 I HN -0.045 nan 8.210 nan 0.000 0.425 94 L N 2.379 123.548 121.223 -0.091 0.000 2.476 94 L HA 0.191 4.531 4.340 -0.000 0.000 0.264 94 L C 0.980 177.796 176.870 -0.089 0.000 1.224 94 L CA 1.150 55.961 54.840 -0.047 0.000 0.821 94 L CB 0.382 42.449 42.059 0.014 0.000 1.101 94 L HN 0.596 nan 8.230 nan 0.000 0.488 95 A N 2.596 125.406 122.820 -0.016 0.000 2.800 95 A HA -0.188 4.132 4.320 -0.000 0.000 0.292 95 A C 0.544 177.888 177.584 -0.400 0.000 1.474 95 A CA 1.262 53.305 52.037 0.010 0.000 0.744 95 A CB -1.896 17.208 19.000 0.175 0.000 1.044 95 A HN 1.024 nan 8.150 nan 0.000 0.489 96 D N -3.075 117.058 120.400 -0.444 0.000 3.681 96 D HA -0.058 4.582 4.640 -0.000 0.000 0.467 96 D C 0.687 176.771 176.300 -0.360 0.000 0.526 96 D CA 0.868 54.411 54.000 -0.761 0.000 0.914 96 D CB -0.774 39.343 40.800 -1.139 0.000 1.556 96 D HN 0.938 nan 8.370 nan 0.000 0.221 97 I N -0.741 119.717 120.570 -0.188 0.000 2.927 97 I HA 0.540 4.710 4.170 -0.000 0.000 0.268 97 I C 1.613 177.731 176.117 0.002 0.000 1.153 97 I CA 0.637 61.896 61.300 -0.068 0.000 1.459 97 I CB -0.301 37.685 38.000 -0.024 0.000 1.149 97 I HN 0.042 nan 8.210 nan 0.000 0.443 98 A N 0.721 123.561 122.820 0.033 0.000 2.958 98 A HA 0.564 4.884 4.320 -0.000 0.000 0.247 98 A C 1.189 178.776 177.584 0.005 0.000 1.679 98 A CA 0.797 52.899 52.037 0.109 0.000 1.345 98 A CB -0.716 18.397 19.000 0.188 0.000 1.013 98 A HN 0.464 nan 8.150 nan 0.000 0.641 99 V N -1.982 117.906 119.914 -0.043 0.000 3.742 99 V HA 0.229 4.349 4.120 -0.000 0.000 0.178 99 V C 0.535 176.634 176.094 0.008 0.000 1.450 99 V CA 0.333 62.599 62.300 -0.057 0.000 1.165 99 V CB -0.402 31.369 31.823 -0.086 0.000 1.156 99 V HN 0.533 nan 8.190 nan 0.000 0.565 100 F N 2.629 122.554 119.950 -0.041 0.000 2.663 100 F HA 0.358 4.885 4.527 -0.000 0.000 0.299 100 F C -0.105 175.670 175.800 -0.043 0.000 1.143 100 F CA 0.206 58.185 58.000 -0.036 0.000 1.387 100 F CB 0.228 39.214 39.000 -0.023 0.000 1.019 100 F HN 0.568 nan 8.300 nan 0.000 0.523 101 D N -1.394 119.024 120.400 0.030 0.000 2.484 101 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 101 D C -0.146 176.103 176.300 -0.085 0.000 1.322 101 D CA -0.855 53.144 54.000 -0.001 0.000 0.913 101 D CB 0.486 41.313 40.800 0.045 0.000 1.559 101 D HN -0.145 nan 8.370 nan 0.000 0.565 102 K N 1.321 121.641 120.400 -0.133 0.000 2.773 102 K HA 0.174 4.494 4.320 -0.000 0.000 0.222 102 K C 0.108 176.743 176.600 0.057 0.000 0.985 102 K CA 0.031 56.145 56.287 -0.287 0.000 1.126 102 K CB -0.893 31.506 32.500 -0.169 0.000 0.919 102 K HN 0.539 nan 8.250 nan 0.000 0.487 103 V N -6.578 113.486 119.914 0.250 0.000 3.182 103 V HA 0.762 4.882 4.120 -0.000 0.000 0.308 103 V C 0.807 177.142 176.094 0.401 0.000 1.240 103 V CA -0.601 61.940 62.300 0.403 0.000 1.063 103 V CB 1.196 33.126 31.823 0.179 0.000 1.076 103 V HN 0.107 nan 8.190 nan 0.000 0.446 104 A N 0.888 123.839 122.820 0.218 0.000 4.320 104 A HA -0.306 4.014 4.320 -0.000 0.000 0.253 104 A C 1.199 178.862 177.584 0.132 0.000 0.699 104 A CA 2.860 54.972 52.037 0.125 0.000 1.188 104 A CB -2.688 16.379 19.000 0.111 0.000 1.126 104 A HN 2.404 nan 8.150 nan 0.000 0.699 105 F N -0.220 119.745 119.950 0.024 0.000 2.146 105 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 105 F C 2.131 177.957 175.800 0.043 0.000 1.096 105 F CA 2.325 60.345 58.000 0.034 0.000 1.275 105 F CB -1.496 37.519 39.000 0.026 0.000 1.008 105 F HN 0.260 nan 8.300 nan 0.000 0.480 106 T N 0.005 113.807 114.554 -1.252 0.000 3.055 106 T HA 0.228 4.578 4.350 -0.000 0.000 0.265 106 T C 1.531 176.012 174.700 -0.366 0.000 1.111 106 T CA 0.649 62.173 62.100 -0.959 0.000 1.118 106 T CB -0.774 67.486 68.868 -1.013 0.000 0.909 106 T HN 0.421 nan 8.240 nan 0.000 0.501 107 A N 1.263 123.950 122.820 -0.222 0.000 2.426 107 A HA 0.465 4.785 4.320 -0.000 0.000 0.247 107 A C 0.984 178.533 177.584 -0.057 0.000 1.389 107 A CA 0.045 52.024 52.037 -0.097 0.000 1.129 107 A CB -0.515 18.460 19.000 -0.041 0.000 0.928 107 A HN 0.526 nan 8.150 nan 0.000 0.557 108 L N -0.577 120.607 121.223 -0.065 0.000 4.496 108 L HA 0.058 4.398 4.340 -0.000 0.000 0.451 108 L C 0.781 177.657 176.870 0.009 0.000 1.083 108 L CA 0.856 55.690 54.840 -0.012 0.000 1.633 108 L CB 0.128 42.211 42.059 0.039 0.000 1.550 108 L HN 0.345 nan 8.230 nan 0.000 0.593 109 V N -2.866 117.023 119.914 -0.043 0.000 3.359 109 V HA 0.228 4.348 4.120 -0.000 0.000 0.245 109 V C 1.619 177.692 176.094 -0.035 0.000 1.247 109 V CA 0.799 63.086 62.300 -0.022 0.000 1.145 109 V CB 0.323 32.104 31.823 -0.070 0.000 0.906 109 V HN 0.360 nan 8.190 nan 0.000 0.464 110 E N 0.625 120.788 120.200 -0.062 0.000 2.489 110 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 110 E C 1.647 178.224 176.600 -0.037 0.000 1.057 110 E CA 0.055 56.426 56.400 -0.049 0.000 0.866 110 E CB 0.160 29.824 29.700 -0.060 0.000 0.916 110 E HN 0.500 nan 8.360 nan 0.000 0.500 111 K N 1.770 122.148 120.400 -0.036 0.000 2.099 111 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 111 K C 1.057 177.639 176.600 -0.030 0.000 1.047 111 K CA 0.784 57.051 56.287 -0.033 0.000 0.963 111 K CB 0.065 32.544 32.500 -0.035 0.000 0.759 111 K HN 0.119 nan 8.250 nan 0.000 0.451 112 A N 1.116 123.922 122.820 -0.024 0.000 2.250 112 A HA 0.321 4.641 4.320 -0.000 0.000 0.283 112 A C 0.075 177.653 177.584 -0.010 0.000 1.206 112 A CA 0.332 52.358 52.037 -0.019 0.000 0.840 112 A CB 0.174 19.174 19.000 -0.001 0.000 1.220 112 A HN 0.308 nan 8.150 nan 0.000 0.505 113 K N -3.392 117.005 120.400 -0.005 0.000 3.495 113 K HA -0.195 4.125 4.320 -0.000 0.000 0.315 113 K C 0.091 176.684 176.600 -0.011 0.000 1.301 113 K CA 1.732 58.017 56.287 -0.004 0.000 0.985 113 K CB -2.349 30.152 32.500 0.002 0.000 1.244 113 K HN 1.528 nan 8.250 nan 0.000 0.433 114 A N -1.026 121.784 122.820 -0.016 0.000 2.454 114 A HA 0.817 5.137 4.320 -0.000 0.000 0.302 114 A C 0.751 178.323 177.584 -0.021 0.000 1.079 114 A CA -0.064 51.963 52.037 -0.017 0.000 0.731 114 A CB 1.589 20.577 19.000 -0.019 0.000 1.299 114 A HN 1.197 nan 8.150 nan 0.000 0.413 115 A N -0.080 122.728 122.820 -0.019 0.000 2.816 115 A HA -0.157 4.162 4.320 -0.000 0.000 0.270 115 A C 0.549 178.120 177.584 -0.023 0.000 1.413 115 A CA 1.441 53.465 52.037 -0.021 0.000 0.866 115 A CB -2.851 16.134 19.000 -0.024 0.000 1.032 115 A HN 2.132 nan 8.150 nan 0.000 0.642 116 L N 0.000 121.211 121.223 -0.020 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 116 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 116 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502