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 1a4a_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM HKGTLKLSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 Q N 0.128 119.931 119.800 0.004 0.000 2.524 2 Q HA -0.013 nan 4.340 nan 0.000 0.246 2 Q C -0.498 175.502 176.000 -0.000 0.000 1.063 2 Q CA -0.030 55.762 55.803 -0.018 0.000 0.945 2 Q CB 0.874 29.581 28.738 -0.052 0.000 1.292 2 Q HN -0.001 8.268 8.270 -0.002 0.000 0.518 3 c N 1.567 120.122 118.600 -0.074 0.000 2.306 3 c HA 0.232 nan 4.570 nan 0.000 0.341 3 c C -1.175 172.498 174.090 -0.695 0.000 1.381 3 c CA -1.266 54.985 56.329 -0.130 0.000 1.784 3 c CB -2.371 40.109 42.510 -0.051 0.000 2.555 3 c HN 0.415 8.589 8.230 -0.094 0.000 0.565 4 E N 0.037 119.866 120.200 -0.618 0.000 2.356 4 E HA 0.647 nan 4.350 nan 0.000 0.275 4 E C -1.837 174.493 176.600 -0.451 0.000 0.904 4 E CA -0.603 55.378 56.400 -0.698 0.000 0.757 4 E CB 4.228 33.763 29.700 -0.275 0.000 1.232 4 E HN -0.687 7.412 8.360 -0.328 0.064 0.442 5 A N 1.631 124.210 122.820 -0.401 0.000 2.520 5 A HA 0.347 nan 4.320 nan 0.000 0.298 5 A C -2.353 175.164 177.584 -0.111 0.000 1.051 5 A CA -0.504 51.457 52.037 -0.127 0.000 0.690 5 A CB 3.145 22.163 19.000 0.029 0.000 1.281 5 A HN 0.471 8.266 8.150 -0.591 0.000 0.402 6 T N 3.540 118.075 114.554 -0.032 0.000 2.795 6 T HA 0.703 nan 4.350 nan 0.000 0.282 6 T C -1.191 173.480 174.700 -0.048 0.000 0.980 6 T CA -0.199 61.890 62.100 -0.017 0.000 1.012 6 T CB 0.663 69.532 68.868 0.002 0.000 0.936 6 T HN 0.029 8.259 8.240 -0.017 0.000 0.457 7 I N 5.759 126.284 120.570 -0.075 0.000 2.582 7 I HA 0.392 nan 4.170 nan 0.000 0.292 7 I C -2.631 173.526 176.117 0.066 0.000 1.066 7 I CA -1.824 59.458 61.300 -0.031 0.000 1.053 7 I CB 3.689 41.577 38.000 -0.187 0.000 1.241 7 I HN 0.998 9.159 8.210 -0.083 0.000 0.421 8 E N 7.014 127.293 120.200 0.132 0.000 2.191 8 E HA 0.731 nan 4.350 nan 0.000 0.274 8 E C -1.588 175.120 176.600 0.179 0.000 0.948 8 E CA -1.685 54.797 56.400 0.136 0.000 0.802 8 E CB 3.073 32.827 29.700 0.089 0.000 1.137 8 E HN 0.436 9.225 8.360 0.134 -0.349 0.397 9 S N 2.589 118.335 115.700 0.077 0.000 2.599 9 S HA 0.834 nan 4.470 nan 0.000 0.294 9 S C -1.553 172.900 174.600 -0.246 0.000 1.094 9 S CA -1.942 56.172 58.200 -0.143 0.000 0.931 9 S CB 2.612 65.646 63.200 -0.276 0.000 1.093 9 S HN 0.823 9.184 8.310 0.086 0.000 0.488 10 N N 0.579 119.089 118.700 -0.315 0.000 3.513 10 N HA 0.158 nan 4.740 nan 0.000 0.351 10 N C -0.808 174.655 175.510 -0.079 0.000 1.624 10 N CA -1.101 51.857 53.050 -0.153 0.000 0.712 10 N CB 1.836 40.289 38.487 -0.058 0.000 2.106 10 N HN -0.205 7.920 8.380 -0.426 0.000 0.649 11 D N 0.365 120.787 120.400 0.037 0.000 2.352 11 D HA 0.023 nan 4.640 nan 0.000 0.236 11 D C -0.947 175.352 176.300 -0.003 0.000 1.148 11 D CA 0.569 54.613 54.000 0.073 0.000 0.844 11 D CB -1.232 39.614 40.800 0.077 0.000 0.933 11 D HN 0.055 8.446 8.370 0.035 0.000 0.507 12 A N -1.554 121.218 122.820 -0.080 0.000 2.443 12 A HA 0.391 nan 4.320 nan 0.000 0.278 12 A C -0.833 176.567 177.584 -0.306 0.000 1.252 12 A CA -1.378 50.571 52.037 -0.148 0.000 0.816 12 A CB 2.897 21.817 19.000 -0.133 0.000 1.369 12 A HN -0.459 7.751 8.150 -0.119 -0.132 0.446 13 M N -0.541 118.839 119.600 -0.367 0.000 3.029 13 M HA 0.075 nan 4.480 nan 0.000 0.267 13 M C -1.340 174.567 176.300 -0.655 0.000 1.270 13 M CA -0.989 53.962 55.300 -0.582 0.000 1.101 13 M CB -2.414 29.960 32.600 -0.378 0.000 1.266 13 M HN 0.331 8.463 8.290 -0.264 0.000 0.503 14 Q N -1.804 117.594 119.800 -0.669 0.000 2.331 14 Q HA 0.198 nan 4.340 nan 0.000 0.272 14 Q C -1.572 174.303 176.000 -0.210 0.000 1.062 14 Q CA -1.451 54.172 55.803 -0.301 0.000 0.806 14 Q CB 2.917 31.584 28.738 -0.118 0.000 1.312 14 Q HN -0.755 7.009 8.270 -0.730 0.067 0.431 15 Y N 1.966 122.409 120.300 0.238 0.000 2.307 15 Y HA -0.092 nan 4.550 nan 0.000 0.324 15 Y C 0.004 175.989 175.900 0.142 0.000 1.238 15 Y CA 0.396 58.644 58.100 0.247 0.000 1.280 15 Y CB 1.225 39.897 38.460 0.353 0.000 1.248 15 Y HN 0.210 8.690 8.280 0.333 0.000 0.508 16 D N -1.053 119.513 120.400 0.275 0.000 2.269 16 D HA -0.205 nan 4.640 nan 0.000 0.208 16 D C 0.020 176.433 176.300 0.189 0.000 0.963 16 D CA 1.880 55.984 54.000 0.173 0.000 0.864 16 D CB 0.332 41.203 40.800 0.117 0.000 0.936 16 D HN 0.281 8.817 8.370 0.277 0.000 0.505 17 L N -0.113 121.260 121.223 0.249 0.000 2.287 17 L HA 0.225 nan 4.340 nan 0.000 0.287 17 L C 0.349 177.420 176.870 0.336 0.000 1.022 17 L CA -0.804 54.175 54.840 0.231 0.000 0.814 17 L CB 1.344 43.511 42.059 0.180 0.000 1.217 17 L HN -0.364 8.015 8.230 0.328 0.047 0.420 18 K N 2.487 123.039 120.400 0.253 0.000 2.361 18 K HA -0.052 nan 4.320 nan 0.000 0.196 18 K C -0.807 175.910 176.600 0.194 0.000 1.039 18 K CA 0.768 57.185 56.287 0.217 0.000 1.001 18 K CB 0.781 33.359 32.500 0.131 0.000 0.795 18 K HN 0.715 9.080 8.250 0.193 0.000 0.495 19 E N -4.082 116.265 120.200 0.245 0.000 2.366 19 E HA 0.578 nan 4.350 nan 0.000 0.278 19 E C -1.622 175.144 176.600 0.277 0.000 0.923 19 E CA -1.494 55.057 56.400 0.251 0.000 0.761 19 E CB 3.225 33.008 29.700 0.139 0.000 1.231 19 E HN -0.610 7.892 8.360 0.237 0.000 0.443 20 M N 2.133 121.919 119.600 0.310 0.000 2.457 20 M HA 0.303 nan 4.480 nan 0.000 0.300 20 M C -2.098 174.273 176.300 0.119 0.000 1.141 20 M CA -0.581 54.837 55.300 0.197 0.000 0.901 20 M CB 4.499 37.202 32.600 0.171 0.000 1.687 20 M HN 0.770 9.277 8.290 0.361 0.000 0.449 21 V N 2.024 121.968 119.914 0.049 0.000 2.487 21 V HA 0.547 nan 4.120 nan 0.000 0.298 21 V C -0.827 175.187 176.094 -0.134 0.000 1.028 21 V CA -1.232 61.062 62.300 -0.010 0.000 0.860 21 V CB 1.325 33.164 31.823 0.027 0.000 0.991 21 V HN 0.125 8.357 8.190 0.069 0.000 0.427 22 V N 7.899 127.649 119.914 -0.274 0.000 2.385 22 V HA 0.153 nan 4.120 nan 0.000 0.269 22 V C -0.928 175.067 176.094 -0.164 0.000 1.043 22 V CA -0.963 61.038 62.300 -0.499 0.000 0.906 22 V CB 0.840 32.268 31.823 -0.658 0.000 0.995 22 V HN 0.711 8.795 8.190 -0.176 0.000 0.467 23 D N 6.494 126.867 120.400 -0.045 0.000 2.424 23 D HA -0.049 nan 4.640 nan 0.000 0.244 23 D C 0.775 177.076 176.300 0.002 0.000 1.134 23 D CA 0.869 54.873 54.000 0.008 0.000 0.881 23 D CB 1.205 42.034 40.800 0.049 0.000 1.191 23 D HN 0.348 8.728 8.370 0.017 0.000 0.445 24 K N 6.924 127.326 120.400 0.004 0.000 2.519 24 K HA -0.266 nan 4.320 nan 0.000 0.196 24 K C 0.776 177.383 176.600 0.012 0.000 1.041 24 K CA 2.211 58.502 56.287 0.007 0.000 0.954 24 K CB -0.008 32.499 32.500 0.011 0.000 0.774 24 K HN 0.303 8.558 8.250 0.007 0.000 0.480 25 S N -1.733 113.977 115.700 0.017 0.000 2.561 25 S HA -0.078 nan 4.470 nan 0.000 0.225 25 S C 0.283 174.893 174.600 0.017 0.000 0.977 25 S CA 1.146 59.355 58.200 0.016 0.000 0.926 25 S CB 0.293 63.503 63.200 0.016 0.000 0.769 25 S HN -0.427 8.167 8.310 0.021 -0.271 0.533 26 c N 2.666 121.282 118.600 0.026 0.000 2.388 26 c HA 0.152 nan 4.570 nan 0.000 0.362 26 c C 0.584 174.680 174.090 0.010 0.000 1.266 26 c CA 0.565 56.913 56.329 0.032 0.000 2.028 26 c CB 1.311 43.882 42.510 0.101 0.000 2.440 26 c HN -0.321 7.848 8.230 0.024 0.075 0.547 27 K N 3.026 123.423 120.400 -0.005 0.000 2.244 27 K HA -0.134 nan 4.320 nan 0.000 0.200 27 K C -1.171 175.410 176.600 -0.032 0.000 1.052 27 K CA 1.737 58.017 56.287 -0.012 0.000 0.980 27 K CB 0.755 33.248 32.500 -0.012 0.000 0.838 27 K HN 0.401 8.645 8.250 -0.009 0.000 0.481 28 Q N -3.888 115.878 119.800 -0.058 0.000 2.458 28 Q HA 0.441 nan 4.340 nan 0.000 0.282 28 Q C -1.136 174.774 176.000 -0.150 0.000 1.106 28 Q CA -1.370 54.359 55.803 -0.124 0.000 0.814 28 Q CB 4.000 32.664 28.738 -0.124 0.000 1.425 28 Q HN -0.699 7.542 8.270 -0.048 0.000 0.437 29 F N 1.322 120.929 119.950 -0.571 0.000 2.574 29 F HA 0.276 nan 4.527 nan 0.000 0.313 29 F C -2.349 173.061 175.800 -0.650 0.000 1.130 29 F CA -0.749 56.881 58.000 -0.617 0.000 0.936 29 F CB 4.379 42.913 39.000 -0.777 0.000 1.219 29 F HN 0.446 8.441 8.300 -0.508 0.000 0.445 30 T N 8.147 122.121 114.554 -0.967 0.000 2.823 30 T HA 0.625 nan 4.350 nan 0.000 0.279 30 T C -1.911 172.253 174.700 -0.893 0.000 0.998 30 T CA -0.612 61.034 62.100 -0.756 0.000 0.994 30 T CB 1.559 70.052 68.868 -0.625 0.000 0.960 30 T HN 0.463 7.995 8.240 -1.180 0.000 0.448 31 V N 5.254 124.758 119.914 -0.684 0.000 2.417 31 V HA 0.548 nan 4.120 nan 0.000 0.291 31 V C -1.065 174.592 176.094 -0.727 0.000 1.024 31 V CA -1.326 60.542 62.300 -0.720 0.000 0.861 31 V CB 1.709 32.927 31.823 -1.009 0.000 0.985 31 V HN 0.849 8.723 8.190 -0.527 0.000 0.436 32 H N 6.815 125.683 119.070 -0.337 0.000 2.581 32 H HA 0.623 nan 4.556 nan 0.000 0.308 32 H C -1.821 173.388 175.328 -0.198 0.000 1.040 32 H CA -1.583 54.334 56.048 -0.219 0.000 1.231 32 H CB 0.989 30.652 29.762 -0.165 0.000 1.396 32 H HN 0.656 8.697 8.280 -0.399 0.000 0.467 33 L N 6.112 127.300 121.223 -0.058 0.000 2.276 33 L HA 0.437 nan 4.340 nan 0.000 0.286 33 L C -2.203 174.722 176.870 0.091 0.000 1.061 33 L CA -1.217 53.626 54.840 0.005 0.000 0.807 33 L CB 1.584 43.685 42.059 0.069 0.000 1.177 33 L HN 0.744 8.949 8.230 -0.042 0.000 0.429 34 K N 6.033 126.499 120.400 0.110 0.000 2.270 34 K HA 0.601 nan 4.320 nan 0.000 0.255 34 K C -2.057 174.657 176.600 0.191 0.000 0.936 34 K CA -1.687 54.676 56.287 0.128 0.000 0.809 34 K CB 2.667 35.218 32.500 0.085 0.000 1.131 34 K HN 0.645 8.958 8.250 0.106 0.000 0.427 35 H N 4.366 123.502 119.070 0.109 0.000 2.581 35 H HA 0.502 nan 4.556 nan 0.000 0.308 35 H C -0.231 175.147 175.328 0.084 0.000 1.040 35 H CA -0.762 55.363 56.048 0.128 0.000 1.231 35 H CB 1.251 31.105 29.762 0.152 0.000 1.396 35 H HN 0.572 9.004 8.280 0.253 0.000 0.467 36 V N 1.018 121.093 119.914 0.268 0.000 3.647 36 V HA 0.434 nan 4.120 nan 0.000 0.279 36 V C -0.236 175.977 176.094 0.197 0.000 1.314 36 V CA -1.205 61.204 62.300 0.182 0.000 1.125 36 V CB -0.685 31.196 31.823 0.098 0.000 0.907 36 V HN 0.182 8.471 8.190 0.165 0.000 0.434 37 G N 0.336 109.354 108.800 0.362 0.000 2.588 37 G HA2 0.127 nan 3.960 nan 0.000 0.278 37 G HA3 0.127 nan 3.960 nan 0.000 0.278 37 G C -1.189 173.806 174.900 0.158 0.000 1.307 37 G CA -0.401 44.858 45.100 0.265 0.000 1.016 37 G HN -0.749 7.801 8.290 0.499 0.039 0.503 38 K N -3.075 117.380 120.400 0.091 0.000 2.413 38 K HA 0.229 nan 4.320 nan 0.000 0.204 38 K C -0.155 176.438 176.600 -0.013 0.000 1.041 38 K CA -0.529 55.769 56.287 0.018 0.000 1.082 38 K CB 0.761 33.274 32.500 0.021 0.000 0.871 38 K HN -0.056 8.569 8.250 0.100 -0.314 0.535 39 M N 1.775 121.374 119.600 -0.001 0.000 2.255 39 M HA 0.001 nan 4.480 nan 0.000 0.336 39 M C 0.047 176.283 176.300 -0.107 0.000 1.135 39 M CA -0.106 55.178 55.300 -0.026 0.000 1.145 39 M CB 0.610 33.217 32.600 0.012 0.000 1.473 39 M HN -0.619 8.099 8.290 0.074 -0.383 0.462 40 A N 1.549 124.328 122.820 -0.069 0.000 2.366 40 A HA 0.042 nan 4.320 nan 0.000 0.249 40 A C 0.822 178.362 177.584 -0.073 0.000 1.084 40 A CA -0.424 51.571 52.037 -0.069 0.000 0.794 40 A CB 0.561 19.549 19.000 -0.019 0.000 1.034 40 A HN 0.319 8.447 8.150 -0.035 0.000 0.491 41 K N -0.225 120.145 120.400 -0.050 0.000 2.365 41 K HA -0.279 nan 4.320 nan 0.000 0.199 41 K C 1.157 177.814 176.600 0.095 0.000 1.045 41 K CA 2.777 59.046 56.287 -0.031 0.000 0.962 41 K CB -0.240 32.288 32.500 0.046 0.000 0.759 41 K HN 0.448 8.681 8.250 -0.029 0.000 0.469 42 S N -0.547 115.227 115.700 0.124 0.000 2.419 42 S HA -0.191 nan 4.470 nan 0.000 0.233 42 S C 0.584 175.322 174.600 0.230 0.000 1.016 42 S CA 2.297 60.619 58.200 0.204 0.000 0.974 42 S CB -0.425 62.849 63.200 0.123 0.000 0.786 42 S HN 0.039 8.376 8.310 0.074 0.017 0.492 43 A N 0.776 123.659 122.820 0.105 0.000 1.920 43 A HA 0.101 nan 4.320 nan 0.000 0.209 43 A C -0.757 176.818 177.584 -0.016 0.000 1.229 43 A CA 1.209 53.294 52.037 0.081 0.000 0.671 43 A CB 1.406 20.429 19.000 0.038 0.000 0.886 43 A HN -0.465 7.572 8.150 0.047 0.141 0.461 44 M N -1.776 117.702 119.600 -0.202 0.000 3.951 44 M HA 0.248 nan 4.480 nan 0.000 0.444 44 M C -2.072 173.835 176.300 -0.655 0.000 1.957 44 M CA -1.805 53.264 55.300 -0.385 0.000 0.521 44 M CB 1.503 34.033 32.600 -0.116 0.000 1.436 44 M HN -0.064 8.131 8.290 -0.158 0.000 0.525 45 G N -0.029 108.105 108.800 -1.109 0.000 2.569 45 G HA2 0.154 nan 3.960 nan 0.000 0.249 45 G HA3 0.154 nan 3.960 nan 0.000 0.249 45 G C -1.106 173.274 174.900 -0.866 0.000 1.216 45 G CA -0.246 44.400 45.100 -0.757 0.000 0.845 45 G HN -0.400 7.041 8.290 -1.414 0.000 0.568 46 H N -0.413 118.688 119.070 0.051 0.000 2.961 46 H HA 0.505 nan 4.556 nan 0.000 0.371 46 H C -1.559 173.934 175.328 0.276 0.000 1.190 46 H CA -1.099 55.067 56.048 0.197 0.000 1.138 46 H CB 4.143 34.057 29.762 0.253 0.000 1.816 46 H HN 0.088 8.472 8.280 0.173 0.000 0.551 47 N N 0.276 119.237 118.700 0.434 0.000 3.229 47 N HA 0.467 nan 4.740 nan 0.000 0.315 47 N C -1.716 174.052 175.510 0.431 0.000 1.520 47 N CA -1.810 51.471 53.050 0.386 0.000 0.769 47 N CB 2.794 41.478 38.487 0.330 0.000 1.766 47 N HN -0.240 8.404 8.380 0.440 0.000 0.618 48 W N -0.418 120.974 121.300 0.154 0.000 2.830 48 W HA 0.235 nan 4.660 nan 0.000 0.335 48 W C -2.484 174.011 176.519 -0.040 0.000 1.043 48 W CA -0.713 56.673 57.345 0.069 0.000 1.239 48 W CB 2.917 32.367 29.460 -0.017 0.000 1.378 48 W HN 0.052 8.497 8.180 0.442 0.000 0.456 49 V N 8.397 127.968 119.914 -0.572 0.000 2.540 49 V HA 0.734 nan 4.120 nan 0.000 0.302 49 V C -2.382 173.132 176.094 -0.966 0.000 1.035 49 V CA -1.707 60.191 62.300 -0.669 0.000 0.873 49 V CB 2.644 33.933 31.823 -0.891 0.000 0.992 49 V HN 0.769 8.520 8.190 -0.733 0.000 0.428 50 L N 8.698 129.505 121.223 -0.695 0.000 2.305 50 L HA 0.838 nan 4.340 nan 0.000 0.284 50 L C -2.118 174.624 176.870 -0.213 0.000 1.013 50 L CA -1.140 53.361 54.840 -0.566 0.000 0.819 50 L CB 3.157 44.823 42.059 -0.654 0.000 1.227 50 L HN 0.743 8.705 8.230 -0.447 0.000 0.417 51 T N 1.822 116.383 114.554 0.011 0.000 2.841 51 T HA 0.587 nan 4.350 nan 0.000 0.296 51 T C -1.168 173.664 174.700 0.220 0.000 1.166 51 T CA -2.021 60.159 62.100 0.134 0.000 1.007 51 T CB 3.361 72.368 68.868 0.232 0.000 1.253 51 T HN 0.890 9.162 8.240 0.053 0.000 0.511 52 K N 0.733 121.241 120.400 0.181 0.000 2.326 52 K HA 0.032 nan 4.320 nan 0.000 0.275 52 K C 1.271 177.879 176.600 0.014 0.000 1.018 52 K CA 0.616 56.946 56.287 0.072 0.000 0.962 52 K CB 0.361 32.864 32.500 0.005 0.000 0.953 52 K HN 0.423 8.756 8.250 0.139 0.000 0.475 53 E N 5.618 125.784 120.200 -0.056 0.000 2.187 53 E HA -0.427 nan 4.350 nan 0.000 0.199 53 E C 1.606 178.171 176.600 -0.058 0.000 1.004 53 E CA 3.397 59.765 56.400 -0.053 0.000 0.813 53 E CB -0.421 29.228 29.700 -0.085 0.000 0.736 53 E HN 0.834 9.112 8.360 -0.137 0.000 0.468 54 A N -2.207 120.578 122.820 -0.058 0.000 1.969 54 A HA -0.161 nan 4.320 nan 0.000 0.218 54 A C 1.400 178.947 177.584 -0.062 0.000 1.169 54 A CA 2.363 54.367 52.037 -0.055 0.000 0.635 54 A CB -0.601 18.370 19.000 -0.048 0.000 0.810 54 A HN 0.139 8.231 8.150 -0.066 0.018 0.445 55 D N -3.077 117.295 120.400 -0.047 0.000 2.355 55 D HA 0.106 nan 4.640 nan 0.000 0.218 55 D C 1.073 177.309 176.300 -0.106 0.000 1.004 55 D CA 1.167 55.137 54.000 -0.051 0.000 0.880 55 D CB 0.058 40.859 40.800 0.001 0.000 0.911 55 D HN -0.139 8.068 8.370 -0.026 0.147 0.528 56 K N 0.369 120.664 120.400 -0.176 0.000 2.000 56 K HA -0.468 nan 4.320 nan 0.000 0.218 56 K C 1.337 177.556 176.600 -0.634 0.000 1.053 56 K CA 4.086 60.078 56.287 -0.492 0.000 0.946 56 K CB -0.175 32.027 32.500 -0.497 0.000 0.723 56 K HN -0.676 7.457 8.250 -0.118 0.046 0.446 57 E N -1.886 117.992 120.200 -0.536 0.000 2.110 57 E HA -0.268 nan 4.350 nan 0.000 0.193 57 E C 2.371 178.620 176.600 -0.585 0.000 0.988 57 E CA 2.946 58.846 56.400 -0.834 0.000 0.804 57 E CB -0.727 28.677 29.700 -0.494 0.000 0.745 57 E HN 0.431 8.595 8.360 -0.327 0.000 0.458 58 G N -0.548 108.056 108.800 -0.327 0.000 2.404 58 G HA2 -0.255 nan 3.960 nan 0.000 0.215 58 G HA3 -0.255 nan 3.960 nan 0.000 0.215 58 G C 1.412 176.202 174.900 -0.184 0.000 1.174 58 G CA 1.863 46.834 45.100 -0.214 0.000 0.780 58 G HN -0.583 7.544 8.290 -0.272 0.000 0.537 59 V N 3.148 122.978 119.914 -0.140 0.000 2.343 59 V HA -0.402 nan 4.120 nan 0.000 0.247 59 V C 2.259 178.326 176.094 -0.046 0.000 1.051 59 V CA 3.786 66.070 62.300 -0.026 0.000 1.036 59 V CB -0.863 31.048 31.823 0.147 0.000 0.654 59 V HN -0.071 8.026 8.190 -0.155 0.000 0.451 60 A N -1.942 120.758 122.820 -0.200 0.000 1.902 60 A HA -0.344 nan 4.320 nan 0.000 0.217 60 A C 1.972 179.377 177.584 -0.298 0.000 1.181 60 A CA 3.744 55.620 52.037 -0.268 0.000 0.623 60 A CB -0.681 17.798 19.000 -0.868 0.000 0.818 60 A HN 0.299 8.231 8.150 -0.363 0.000 0.443 61 T N 0.796 115.133 114.554 -0.362 0.000 2.812 61 T HA -0.268 nan 4.350 nan 0.000 0.264 61 T C 2.175 176.805 174.700 -0.117 0.000 1.042 61 T CA 4.870 66.833 62.100 -0.227 0.000 1.140 61 T CB -0.546 68.185 68.868 -0.229 0.000 0.870 61 T HN -0.196 7.764 8.240 -0.466 0.000 0.445 62 D N 1.445 121.785 120.400 -0.099 0.000 2.219 62 D HA -0.141 nan 4.640 nan 0.000 0.205 62 D C 2.297 178.583 176.300 -0.023 0.000 0.970 62 D CA 2.905 56.873 54.000 -0.053 0.000 0.851 62 D CB -0.560 40.211 40.800 -0.049 0.000 0.943 62 D HN -0.053 8.242 8.370 -0.126 0.000 0.488 63 G N -0.844 107.945 108.800 -0.017 0.000 2.433 63 G HA2 -0.300 nan 3.960 nan 0.000 0.216 63 G HA3 -0.300 nan 3.960 nan 0.000 0.216 63 G C 1.369 176.343 174.900 0.122 0.000 1.186 63 G CA 1.585 46.708 45.100 0.038 0.000 0.779 63 G HN -0.049 8.191 8.290 -0.046 0.023 0.543 64 M N 2.414 122.044 119.600 0.050 0.000 2.144 64 M HA -0.409 nan 4.480 nan 0.000 0.260 64 M C 1.983 178.363 176.300 0.133 0.000 1.067 64 M CA 3.725 59.052 55.300 0.045 0.000 1.095 64 M CB 0.091 32.642 32.600 -0.082 0.000 1.365 64 M HN 0.007 8.283 8.290 -0.022 0.000 0.406 65 N N -1.399 117.335 118.700 0.057 0.000 2.512 65 N HA -0.162 nan 4.740 nan 0.000 0.183 65 N C 0.627 176.157 175.510 0.034 0.000 1.073 65 N CA 2.133 55.206 53.050 0.038 0.000 0.911 65 N CB -0.440 38.050 38.487 0.004 0.000 0.964 65 N HN -0.443 7.941 8.380 0.020 0.009 0.447 66 A N -2.368 120.476 122.820 0.041 0.000 2.067 66 A HA 0.014 nan 4.320 nan 0.000 0.217 66 A C -0.068 177.455 177.584 -0.101 0.000 1.156 66 A CA 0.488 52.511 52.037 -0.024 0.000 0.683 66 A CB 0.536 19.515 19.000 -0.034 0.000 0.808 66 A HN -0.191 7.831 8.150 0.082 0.177 0.455 67 G N -2.587 106.124 108.800 -0.147 0.000 2.699 67 G HA2 -0.216 nan 3.960 nan 0.000 0.686 67 G HA3 -0.216 nan 3.960 nan 0.000 0.686 67 G C -0.694 173.621 174.900 -0.975 0.000 1.301 67 G CA -0.790 44.084 45.100 -0.376 0.000 0.816 67 G HN -0.863 7.431 8.290 0.054 0.028 0.595 68 L N -0.437 120.212 121.223 -0.955 0.000 2.046 68 L HA -0.180 nan 4.340 nan 0.000 0.208 68 L C 1.244 177.879 176.870 -0.391 0.000 1.077 68 L CA 3.125 57.468 54.840 -0.828 0.000 0.747 68 L CB -0.384 41.510 42.059 -0.275 0.000 0.896 68 L HN 0.438 8.342 8.230 -0.544 0.000 0.432 69 A N -3.287 119.385 122.820 -0.246 0.000 2.121 69 A HA -0.190 nan 4.320 nan 0.000 0.218 69 A C 0.895 178.411 177.584 -0.113 0.000 1.154 69 A CA 2.477 54.438 52.037 -0.128 0.000 0.679 69 A CB -1.047 17.901 19.000 -0.086 0.000 0.795 69 A HN 0.029 8.034 8.150 -0.240 0.000 0.458 70 Q N -3.346 116.351 119.800 -0.171 0.000 2.246 70 Q HA 0.145 nan 4.340 nan 0.000 0.202 70 Q C -0.895 175.045 176.000 -0.100 0.000 0.883 70 Q CA -1.000 54.736 55.803 -0.111 0.000 0.952 70 Q CB -0.296 28.377 28.738 -0.109 0.000 1.078 70 Q HN -0.579 7.403 8.270 -0.257 0.134 0.493 71 D N -0.921 119.404 120.400 -0.125 0.000 2.811 71 D HA -0.422 nan 4.640 nan 0.000 0.231 71 D C -0.487 175.844 176.300 0.051 0.000 1.157 71 D CA 1.615 55.609 54.000 -0.009 0.000 0.716 71 D CB -1.830 39.046 40.800 0.126 0.000 1.077 71 D HN 0.148 8.221 8.370 -0.176 0.192 0.428 72 Y N -7.682 112.608 120.300 -0.016 0.000 3.225 72 Y HA -0.527 nan 4.550 nan 0.000 0.211 72 Y C -1.541 174.311 175.900 -0.080 0.000 1.223 72 Y CA 1.519 59.589 58.100 -0.051 0.000 1.284 72 Y CB -2.691 35.740 38.460 -0.048 0.000 1.367 72 Y HN -0.229 7.738 8.280 -0.471 0.031 0.566 73 V N -3.290 116.600 119.914 -0.040 0.000 2.623 73 V HA 0.108 nan 4.120 nan 0.000 0.304 73 V C -1.158 174.871 176.094 -0.110 0.000 1.054 73 V CA -2.264 59.948 62.300 -0.146 0.000 0.882 73 V CB 3.186 34.722 31.823 -0.478 0.000 1.002 73 V HN -0.722 7.401 8.190 -0.074 0.023 0.424 74 K N 6.612 126.970 120.400 -0.069 0.000 2.412 74 K HA -0.086 nan 4.320 nan 0.000 0.284 74 K C -0.192 176.383 176.600 -0.041 0.000 1.046 74 K CA 0.185 56.445 56.287 -0.045 0.000 0.999 74 K CB 1.002 33.483 32.500 -0.031 0.000 0.941 74 K HN 0.464 8.676 8.250 -0.063 0.000 0.474 75 A N 4.858 127.664 122.820 -0.024 0.000 2.567 75 A HA -0.054 nan 4.320 nan 0.000 0.240 75 A C 0.404 177.992 177.584 0.007 0.000 1.053 75 A CA 1.358 53.395 52.037 0.001 0.000 0.755 75 A CB -0.411 18.591 19.000 0.004 0.000 0.978 75 A HN 0.402 8.536 8.150 -0.027 0.000 0.507 76 G N 2.853 111.667 108.800 0.024 0.000 2.179 76 G HA2 -0.349 nan 3.960 nan 0.000 0.257 76 G HA3 -0.349 nan 3.960 nan 0.000 0.257 76 G C -0.432 174.477 174.900 0.015 0.000 1.010 76 G CA 0.107 45.221 45.100 0.023 0.000 0.736 76 G HN 0.283 8.598 8.290 0.042 0.000 0.513 77 D N 1.204 121.608 120.400 0.007 0.000 2.382 77 D HA -0.016 nan 4.640 nan 0.000 0.259 77 D C 1.588 177.895 176.300 0.012 0.000 1.224 77 D CA 0.178 54.178 54.000 0.001 0.000 0.894 77 D CB 0.925 41.716 40.800 -0.015 0.000 1.127 77 D HN -0.537 7.792 8.370 0.002 0.043 0.487 78 T N 2.707 117.267 114.554 0.011 0.000 2.962 78 T HA -0.081 nan 4.350 nan 0.000 0.270 78 T C 1.197 175.907 174.700 0.018 0.000 1.088 78 T CA 1.766 63.875 62.100 0.016 0.000 1.127 78 T CB -0.405 68.471 68.868 0.013 0.000 0.883 78 T HN 0.292 8.536 8.240 0.006 0.000 0.493 79 R N -0.404 120.105 120.500 0.015 0.000 2.280 79 R HA 0.015 nan 4.340 nan 0.000 0.207 79 R C 0.057 176.373 176.300 0.026 0.000 1.043 79 R CA 0.574 56.687 56.100 0.022 0.000 1.006 79 R CB 0.067 30.377 30.300 0.017 0.000 0.885 79 R HN -0.619 7.837 8.270 0.009 -0.181 0.467 80 V N 0.243 120.167 119.914 0.017 0.000 2.348 80 V HA 0.028 nan 4.120 nan 0.000 0.270 80 V C -0.274 175.816 176.094 -0.006 0.000 1.037 80 V CA 0.249 62.552 62.300 0.005 0.000 0.872 80 V CB -0.656 31.175 31.823 0.013 0.000 1.002 80 V HN -0.760 7.366 8.190 0.019 0.075 0.464 81 I N 7.324 127.855 120.570 -0.066 0.000 2.202 81 I HA -0.197 nan 4.170 nan 0.000 0.242 81 I C -0.705 175.333 176.117 -0.133 0.000 1.091 81 I CA 2.949 64.173 61.300 -0.126 0.000 1.368 81 I CB 0.762 38.605 38.000 -0.262 0.000 1.058 81 I HN 0.149 8.312 8.210 -0.079 0.000 0.410 82 A N -5.851 116.883 122.820 -0.142 0.000 2.605 82 A HA 0.368 nan 4.320 nan 0.000 0.294 82 A C -3.159 174.481 177.584 0.093 0.000 1.062 82 A CA -0.012 52.009 52.037 -0.026 0.000 0.682 82 A CB 2.070 21.034 19.000 -0.061 0.000 1.278 82 A HN -0.848 7.199 8.150 -0.172 0.000 0.410 83 H N -1.916 117.209 119.070 0.091 0.000 3.017 83 H HA 0.812 nan 4.556 nan 0.000 0.346 83 H C -1.482 173.954 175.328 0.179 0.000 1.286 83 H CA -1.433 54.691 56.048 0.127 0.000 1.120 83 H CB 3.379 33.150 29.762 0.015 0.000 1.860 83 H HN -0.150 8.078 8.280 -0.087 0.000 0.542 84 T N -3.342 111.374 114.554 0.270 0.000 2.880 84 T HA 0.264 nan 4.350 nan 0.000 0.279 84 T C -0.366 174.500 174.700 0.277 0.000 0.990 84 T CA -1.779 60.421 62.100 0.167 0.000 0.938 84 T CB 2.249 71.240 68.868 0.204 0.000 1.206 84 T HN 0.372 8.861 8.240 0.415 0.000 0.573 85 K N -1.048 119.466 120.400 0.190 0.000 2.102 85 K HA 0.199 nan 4.320 nan 0.000 0.244 85 K C -0.624 176.115 176.600 0.232 0.000 1.021 85 K CA -0.366 56.043 56.287 0.203 0.000 0.913 85 K CB 1.202 33.781 32.500 0.132 0.000 1.062 85 K HN -0.054 8.578 8.250 0.139 -0.299 0.485 86 V N 0.823 120.874 119.914 0.228 0.000 2.488 86 V HA 0.132 nan 4.120 nan 0.000 0.277 86 V C -0.673 175.545 176.094 0.206 0.000 1.046 86 V CA 0.574 63.035 62.300 0.269 0.000 0.986 86 V CB -0.493 31.533 31.823 0.339 0.000 0.989 86 V HN -0.052 8.592 8.190 0.191 -0.339 0.475 87 I N 1.139 121.839 120.570 0.217 0.000 2.910 87 I HA 0.896 nan 4.170 nan 0.000 0.310 87 I C -1.529 174.667 176.117 0.132 0.000 1.043 87 I CA -2.700 58.699 61.300 0.164 0.000 1.053 87 I CB 3.337 41.448 38.000 0.185 0.000 1.242 87 I HN 0.766 9.138 8.210 0.271 0.000 0.452 88 G N -1.074 107.708 108.800 -0.030 0.000 2.932 88 G HA2 0.655 nan 3.960 nan 0.000 0.283 88 G HA3 0.655 nan 3.960 nan 0.000 0.283 88 G C -1.286 173.245 174.900 -0.614 0.000 1.336 88 G CA -2.189 42.728 45.100 -0.304 0.000 1.056 88 G HN 0.036 8.610 8.290 -0.017 -0.294 0.522 89 G N -0.851 107.431 108.800 -0.863 0.000 2.321 89 G HA2 -0.331 nan 3.960 nan 0.000 0.237 89 G HA3 -0.331 nan 3.960 nan 0.000 0.237 89 G C 0.317 175.106 174.900 -0.186 0.000 1.282 89 G CA 0.781 45.550 45.100 -0.552 0.000 0.886 89 G HN -0.098 7.792 8.290 -0.667 0.000 0.528 90 G N 6.219 114.986 108.800 -0.055 0.000 2.162 90 G HA2 -0.388 nan 3.960 nan 0.000 0.260 90 G HA3 -0.388 nan 3.960 nan 0.000 0.260 90 G C -0.317 174.587 174.900 0.007 0.000 0.976 90 G CA 0.260 45.357 45.100 -0.006 0.000 0.655 90 G HN 0.051 8.344 8.290 0.006 0.000 0.533 91 E N -1.178 119.034 120.200 0.019 0.000 2.264 91 E HA 0.437 nan 4.350 nan 0.000 0.260 91 E C -2.021 174.629 176.600 0.084 0.000 0.961 91 E CA -1.542 54.883 56.400 0.041 0.000 0.834 91 E CB 2.533 32.253 29.700 0.033 0.000 1.230 91 E HN -0.535 7.782 8.360 0.010 0.049 0.412 92 S N -0.600 115.143 115.700 0.072 0.000 2.618 92 S HA 0.824 nan 4.470 nan 0.000 0.277 92 S C -1.226 173.420 174.600 0.076 0.000 1.138 92 S CA -1.196 57.053 58.200 0.082 0.000 0.844 92 S CB 2.788 66.021 63.200 0.054 0.000 1.127 92 S HN 0.082 8.425 8.310 0.054 0.000 0.474 93 D N -1.445 119.002 120.400 0.080 0.000 2.655 93 D HA 0.281 nan 4.640 nan 0.000 0.229 93 D C -2.034 174.287 176.300 0.035 0.000 1.229 93 D CA -0.440 53.597 54.000 0.061 0.000 0.807 93 D CB 3.603 44.448 40.800 0.074 0.000 1.514 93 D HN 0.200 8.620 8.370 0.084 0.000 0.444 94 S N 1.467 117.170 115.700 0.005 0.000 2.568 94 S HA 0.917 nan 4.470 nan 0.000 0.293 94 S C -1.953 172.579 174.600 -0.113 0.000 1.089 94 S CA -1.408 56.735 58.200 -0.095 0.000 0.945 94 S CB 3.178 66.343 63.200 -0.058 0.000 1.077 94 S HN -0.005 8.313 8.310 0.013 0.000 0.485 95 V N 1.839 121.649 119.914 -0.174 0.000 2.808 95 V HA 0.402 nan 4.120 nan 0.000 0.308 95 V C -2.505 173.539 176.094 -0.083 0.000 1.099 95 V CA -0.885 61.369 62.300 -0.077 0.000 0.920 95 V CB 4.153 35.983 31.823 0.011 0.000 1.014 95 V HN 0.320 8.334 8.190 -0.294 0.000 0.425 96 T N 8.006 122.538 114.554 -0.038 0.000 2.855 96 T HA 0.841 nan 4.350 nan 0.000 0.281 96 T C -0.700 174.051 174.700 0.086 0.000 1.007 96 T CA -0.892 61.156 62.100 -0.087 0.000 1.009 96 T CB 1.191 69.982 68.868 -0.129 0.000 0.983 96 T HN 0.103 8.334 8.240 -0.016 0.000 0.455 97 F N 1.087 121.041 119.950 0.006 0.000 2.650 97 F HA 0.422 nan 4.527 nan 0.000 0.320 97 F C -2.083 173.737 175.800 0.033 0.000 1.091 97 F CA -2.871 55.144 58.000 0.025 0.000 0.962 97 F CB 2.368 41.398 39.000 0.049 0.000 1.363 97 F HN 0.679 8.651 8.300 -0.546 0.000 0.482 98 D N 0.627 121.158 120.400 0.217 0.000 2.343 98 D HA 0.067 nan 4.640 nan 0.000 0.255 98 D C 1.582 177.984 176.300 0.169 0.000 1.187 98 D CA 1.061 55.129 54.000 0.114 0.000 0.875 98 D CB 0.166 41.027 40.800 0.102 0.000 1.136 98 D HN 0.065 8.614 8.370 0.298 0.000 0.469 99 V N 5.831 125.772 119.914 0.045 0.000 2.720 99 V HA -0.333 nan 4.120 nan 0.000 0.256 99 V C 1.316 177.450 176.094 0.067 0.000 1.082 99 V CA 3.211 65.545 62.300 0.056 0.000 1.101 99 V CB -0.722 31.095 31.823 -0.010 0.000 0.693 99 V HN 0.116 8.295 8.190 -0.018 0.000 0.479 100 S N -0.521 115.215 115.700 0.059 0.000 2.500 100 S HA -0.272 nan 4.470 nan 0.000 0.239 100 S C 1.265 175.900 174.600 0.058 0.000 0.989 100 S CA 2.764 60.995 58.200 0.051 0.000 0.951 100 S CB -1.042 62.183 63.200 0.042 0.000 0.759 100 S HN 0.264 8.581 8.310 0.052 0.024 0.523 101 K N -0.535 119.908 120.400 0.072 0.000 2.432 101 K HA -0.052 nan 4.320 nan 0.000 0.196 101 K C -0.255 176.350 176.600 0.008 0.000 1.038 101 K CA 0.793 57.108 56.287 0.047 0.000 0.986 101 K CB 0.455 32.982 32.500 0.046 0.000 0.782 101 K HN -0.549 7.591 8.250 0.106 0.174 0.485 102 L N -2.211 119.010 121.223 -0.005 0.000 2.334 102 L HA 0.186 nan 4.340 nan 0.000 0.275 102 L C 0.107 177.047 176.870 0.117 0.000 1.036 102 L CA -0.993 53.819 54.840 -0.046 0.000 0.807 102 L CB 1.185 43.158 42.059 -0.143 0.000 1.231 102 L HN -0.361 7.719 8.230 0.034 0.170 0.438 103 T N 4.473 119.185 114.554 0.263 0.000 2.771 103 T HA 0.448 nan 4.350 nan 0.000 0.281 103 T C -1.957 172.848 174.700 0.176 0.000 0.982 103 T CA -2.097 60.114 62.100 0.185 0.000 0.978 103 T CB 0.421 69.391 68.868 0.170 0.000 0.930 103 T HN 0.436 8.980 8.240 0.507 0.000 0.447 104 P HA -0.164 nan 4.420 nan 0.000 0.265 104 P C 0.188 177.529 177.300 0.069 0.000 1.193 104 P CA 0.712 63.860 63.100 0.081 0.000 0.765 104 P CB 0.007 31.739 31.700 0.053 0.000 0.823 105 G N 3.149 111.985 108.800 0.060 0.000 2.253 105 G HA2 -0.469 nan 3.960 nan 0.000 0.251 105 G HA3 -0.469 nan 3.960 nan 0.000 0.251 105 G C -0.569 174.338 174.900 0.011 0.000 0.998 105 G CA -0.072 45.048 45.100 0.033 0.000 0.621 105 G HN 0.426 8.755 8.290 0.064 0.000 0.524 106 E N 1.892 122.104 120.200 0.021 0.000 2.301 106 E HA 0.128 nan 4.350 nan 0.000 0.275 106 E C -1.991 174.532 176.600 -0.129 0.000 1.030 106 E CA -0.791 55.535 56.400 -0.123 0.000 0.852 106 E CB 1.756 31.319 29.700 -0.230 0.000 1.060 106 E HN -0.466 7.873 8.360 0.091 0.076 0.401 107 A N 3.617 126.303 122.820 -0.225 0.000 2.305 107 A HA 0.505 nan 4.320 nan 0.000 0.322 107 A C -1.470 175.946 177.584 -0.279 0.000 1.187 107 A CA -0.953 51.019 52.037 -0.108 0.000 0.825 107 A CB 1.430 20.389 19.000 -0.069 0.000 1.164 107 A HN 0.238 8.232 8.150 -0.260 0.000 0.498 108 Y N 1.133 121.442 120.300 0.015 0.000 2.549 108 Y HA 0.515 nan 4.550 nan 0.000 0.339 108 Y C -1.556 174.343 175.900 -0.001 0.000 1.053 108 Y CA -1.838 56.267 58.100 0.007 0.000 1.105 108 Y CB 4.292 42.756 38.460 0.007 0.000 1.258 108 Y HN 0.574 8.919 8.280 0.280 0.103 0.478 109 A N -0.300 122.608 122.820 0.145 0.000 2.292 109 A HA 0.761 nan 4.320 nan 0.000 0.319 109 A C -2.383 175.268 177.584 0.111 0.000 1.206 109 A CA -1.811 50.272 52.037 0.078 0.000 0.835 109 A CB 1.543 20.601 19.000 0.097 0.000 1.164 109 A HN 0.807 9.072 8.150 0.192 0.000 0.505 110 Y N -0.632 119.649 120.300 -0.031 0.000 2.429 110 Y HA 1.051 nan 4.550 nan 0.000 0.342 110 Y C -2.506 173.355 175.900 -0.066 0.000 1.004 110 Y CA -3.532 54.321 58.100 -0.411 0.000 1.075 110 Y CB 1.585 39.477 38.460 -0.946 0.000 1.214 110 Y HN 0.358 8.380 8.280 -0.430 0.000 0.455 111 F N -2.954 116.964 119.950 -0.054 0.000 2.779 111 F HA 0.684 nan 4.527 nan 0.000 0.316 111 F C -2.492 173.421 175.800 0.190 0.000 1.164 111 F CA -2.262 55.830 58.000 0.154 0.000 0.924 111 F CB 2.409 41.492 39.000 0.139 0.000 1.348 111 F HN 0.414 8.287 8.300 -0.711 0.000 0.467 112 C N 1.059 120.572 119.300 0.355 0.000 2.273 112 C HA 0.449 nan 4.460 nan 0.000 0.328 112 C C 0.143 175.422 174.990 0.481 0.000 1.275 112 C CA -2.252 56.949 59.018 0.305 0.000 1.704 112 C CB -0.150 27.739 27.740 0.247 0.000 2.326 112 C HN 0.061 8.582 8.230 0.485 0.000 0.517 113 S N 7.471 123.367 115.700 0.326 0.000 2.597 113 S HA 0.083 nan 4.470 nan 0.000 0.224 113 S C 0.322 174.999 174.600 0.128 0.000 0.955 113 S CA -0.254 58.130 58.200 0.306 0.000 0.933 113 S CB 0.567 63.895 63.200 0.213 0.000 0.788 113 S HN 0.409 9.163 8.310 0.208 -0.320 0.488 114 F N 5.580 125.505 119.950 -0.041 0.000 2.572 114 F HA 0.009 nan 4.527 nan 0.000 0.370 114 F C -2.378 173.168 175.800 -0.424 0.000 1.103 114 F CA -0.450 57.303 58.000 -0.413 0.000 1.286 114 F CB 1.002 39.658 39.000 -0.573 0.000 1.105 114 F HN -1.009 7.417 8.300 0.348 0.082 0.583 115 P HA -0.267 nan 4.420 nan 0.000 0.259 115 P C -0.729 176.613 177.300 0.071 0.000 1.163 115 P CA 1.686 64.552 63.100 -0.390 0.000 0.760 115 P CB -0.419 30.944 31.700 -0.563 0.000 0.762 116 G N 2.754 111.681 108.800 0.211 0.000 2.184 116 G HA2 -0.396 nan 3.960 nan 0.000 0.264 116 G HA3 -0.396 nan 3.960 nan 0.000 0.264 116 G C 0.253 175.372 174.900 0.364 0.000 0.975 116 G CA 0.962 46.223 45.100 0.269 0.000 0.642 116 G HN 0.604 9.016 8.290 0.205 0.000 0.536 117 H N -1.741 117.488 119.070 0.264 0.000 2.582 117 H HA 0.185 nan 4.556 nan 0.000 0.269 117 H C 1.559 177.053 175.328 0.277 0.000 0.962 117 H CA 0.403 56.617 56.048 0.277 0.000 1.230 117 H CB 0.729 30.748 29.762 0.429 0.000 1.445 117 H HN -0.128 8.431 8.280 0.552 0.052 0.528 118 W N -0.616 120.849 121.300 0.275 0.000 2.350 118 W HA -0.351 nan 4.660 nan 0.000 0.289 118 W C -0.409 176.160 176.519 0.084 0.000 1.215 118 W CA 2.695 60.165 57.345 0.208 0.000 1.236 118 W CB -1.304 28.207 29.460 0.084 0.000 1.130 118 W HN 0.098 8.715 8.180 0.729 0.000 0.541 119 A N -1.157 121.299 122.820 -0.606 0.000 2.072 119 A HA -0.169 nan 4.320 nan 0.000 0.216 119 A C 0.438 177.879 177.584 -0.238 0.000 1.156 119 A CA 1.787 53.448 52.037 -0.625 0.000 0.701 119 A CB -0.499 17.975 19.000 -0.877 0.000 0.816 119 A HN -0.308 7.359 8.150 -0.805 0.000 0.458 120 M N -3.845 115.680 119.600 -0.125 0.000 2.653 120 M HA 0.003 nan 4.480 nan 0.000 0.259 120 M C 0.217 176.550 176.300 0.055 0.000 1.244 120 M CA 0.996 56.260 55.300 -0.059 0.000 1.163 120 M CB 2.162 34.699 32.600 -0.104 0.000 1.309 120 M HN -0.804 7.411 8.290 -0.125 0.000 0.509 121 H N 2.529 121.590 119.070 -0.016 0.000 2.821 121 H HA 0.053 nan 4.556 nan 0.000 0.262 121 H C -2.258 173.201 175.328 0.219 0.000 1.402 121 H CA -0.890 55.132 56.048 -0.042 0.000 1.293 121 H CB -0.439 29.267 29.762 -0.093 0.000 1.533 121 H HN -0.048 8.348 8.280 0.193 0.000 0.528 122 K N 1.708 122.329 120.400 0.369 0.000 2.578 122 K HA 0.740 nan 4.320 nan 0.000 0.287 122 K C -2.083 174.568 176.600 0.084 0.000 1.010 122 K CA -1.558 54.905 56.287 0.294 0.000 0.889 122 K CB 4.091 36.683 32.500 0.154 0.000 1.514 122 K HN -0.612 7.839 8.250 0.336 0.000 0.424 123 G N -2.068 106.446 108.800 -0.478 0.000 2.488 123 G HA2 0.353 nan 3.960 nan 0.000 0.301 123 G HA3 0.353 nan 3.960 nan 0.000 0.301 123 G C -2.559 171.802 174.900 -0.898 0.000 1.339 123 G CA 0.558 45.217 45.100 -0.735 0.000 0.803 123 G HN 0.104 8.065 8.290 -0.547 0.000 0.482 124 T N 1.469 115.755 114.554 -0.448 0.000 2.829 124 T HA 0.772 nan 4.350 nan 0.000 0.280 124 T C -2.015 172.794 174.700 0.180 0.000 0.999 124 T CA -0.156 61.873 62.100 -0.118 0.000 0.983 124 T CB 2.095 70.949 68.868 -0.024 0.000 0.968 124 T HN 0.250 8.341 8.240 -0.249 0.000 0.446 125 L N 4.783 126.176 121.223 0.282 0.000 2.365 125 L HA 0.954 nan 4.340 nan 0.000 0.273 125 L C -2.888 174.142 176.870 0.266 0.000 1.000 125 L CA -1.404 53.638 54.840 0.336 0.000 0.819 125 L CB 3.029 45.329 42.059 0.402 0.000 1.284 125 L HN 0.693 9.058 8.230 0.226 0.000 0.418 126 K N 2.234 122.740 120.400 0.177 0.000 2.536 126 K HA 0.644 nan 4.320 nan 0.000 0.269 126 K C -2.200 174.443 176.600 0.071 0.000 0.965 126 K CA -1.720 54.664 56.287 0.162 0.000 0.860 126 K CB 3.887 36.456 32.500 0.116 0.000 1.423 126 K HN 0.509 8.839 8.250 0.133 0.000 0.438 127 L N 0.077 121.343 121.223 0.072 0.000 2.417 127 L HA 0.238 nan 4.340 nan 0.000 0.268 127 L C 0.149 177.031 176.870 0.020 0.000 1.158 127 L CA -0.459 54.392 54.840 0.017 0.000 0.819 127 L CB 0.514 42.596 42.059 0.037 0.000 1.112 127 L HN 0.567 8.873 8.230 0.128 0.000 0.458 128 S N 4.645 120.347 115.700 0.004 0.000 2.546 128 S HA -0.220 nan 4.470 nan 0.000 0.290 128 S C -0.800 173.813 174.600 0.021 0.000 1.290 128 S CA 0.907 59.116 58.200 0.014 0.000 1.069 128 S CB 0.168 63.375 63.200 0.012 0.000 0.846 128 S HN 0.315 8.616 8.310 -0.015 0.000 0.495 129 N N 0.000 118.714 118.700 0.023 0.000 1.763 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N CA 0.000 53.063 53.050 0.022 0.000 0.885 129 N CB 0.000 38.498 38.487 0.019 0.000 1.341 129 N HN 0.000 8.395 8.380 0.025 0.000 0.667