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 1uzh_1_T DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEHSNP DATA SEQUENCE EEFYWTMWKL PMFGCRDPMQ VLREIVACTK AFPDAYVRLV AFDNQKQVQI DATA SEQUENCE MGFLVQRPKT ARDFQPANKR SV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 M N 2.889 122.531 119.600 0.069 0.000 2.367 2 M HA 0.593 5.073 4.480 -0.000 0.000 0.339 2 M C -0.411 175.957 176.300 0.114 0.000 1.177 2 M CA -0.771 54.579 55.300 0.083 0.000 1.068 2 M CB 1.585 34.244 32.600 0.098 0.000 1.602 2 M HN 0.388 nan 8.290 nan 0.000 0.457 3 V N 2.315 122.292 119.914 0.104 0.000 2.370 3 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 3 V C -0.365 175.833 176.094 0.173 0.000 1.029 3 V CA -0.890 61.487 62.300 0.128 0.000 0.870 3 V CB 1.451 33.320 31.823 0.076 0.000 0.984 3 V HN 0.801 nan 8.190 nan 0.000 0.451 4 W N 4.607 125.921 121.300 0.025 0.000 2.469 4 W HA 0.089 4.749 4.660 -0.000 0.000 0.321 4 W C 0.567 177.100 176.519 0.023 0.000 1.415 4 W CA 0.177 57.540 57.345 0.031 0.000 1.308 4 W CB 1.001 30.487 29.460 0.043 0.000 1.368 4 W HN 0.601 nan 8.180 nan 0.000 0.546 5 T N 8.199 122.570 114.554 -0.307 0.000 2.870 5 T HA 0.094 4.443 4.350 -0.000 0.000 0.300 5 T C -0.930 173.688 174.700 -0.138 0.000 0.989 5 T CA -1.235 60.751 62.100 -0.190 0.000 1.139 5 T CB 1.248 69.992 68.868 -0.206 0.000 0.920 5 T HN 0.385 nan 8.240 nan 0.000 0.537 6 P HA 0.117 nan 4.420 nan 0.000 0.245 6 P C -0.047 177.245 177.300 -0.013 0.000 1.206 6 P CA 0.109 63.219 63.100 0.017 0.000 0.781 6 P CB 0.179 31.902 31.700 0.038 0.000 0.994 7 V N 1.463 121.349 119.914 -0.046 0.000 2.432 7 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 7 V C 0.397 176.459 176.094 -0.053 0.000 1.043 7 V CA -0.552 61.724 62.300 -0.041 0.000 0.925 7 V CB -0.553 31.243 31.823 -0.044 0.000 0.985 7 V HN 0.162 nan 8.190 nan 0.000 0.466 8 N N 3.932 122.617 118.700 -0.026 0.000 2.686 8 N HA -0.243 4.497 4.740 -0.000 0.000 0.261 8 N C 0.333 175.836 175.510 -0.012 0.000 1.001 8 N CA 0.863 53.906 53.050 -0.012 0.000 0.764 8 N CB -0.817 37.645 38.487 -0.040 0.000 0.898 8 N HN 0.868 nan 8.380 nan 0.000 0.544 9 N N 0.002 118.699 118.700 -0.006 0.000 2.497 9 N HA 0.021 4.761 4.740 -0.000 0.000 0.284 9 N C -0.740 174.777 175.510 0.011 0.000 1.459 9 N CA -0.466 52.569 53.050 -0.026 0.000 0.899 9 N CB 0.306 38.713 38.487 -0.134 0.000 1.316 9 N HN 0.105 nan 8.380 nan 0.000 0.500 10 K N 0.868 121.295 120.400 0.045 0.000 2.414 10 K HA 0.122 4.442 4.320 -0.000 0.000 0.272 10 K C 0.172 176.620 176.600 -0.252 0.000 0.993 10 K CA 0.307 56.527 56.287 -0.113 0.000 0.964 10 K CB 0.825 33.249 32.500 -0.126 0.000 0.925 10 K HN 0.221 nan 8.250 nan 0.000 0.487 11 M N 1.497 120.790 119.600 -0.512 0.000 2.716 11 M HA 0.394 4.874 4.480 -0.000 0.000 0.307 11 M C -0.366 175.458 176.300 -0.794 0.000 1.223 11 M CA -0.624 54.434 55.300 -0.403 0.000 0.871 11 M CB 1.002 33.547 32.600 -0.093 0.000 1.739 11 M HN 0.428 nan 8.290 nan 0.000 0.475 12 F N 0.164 120.145 119.950 0.051 0.000 2.619 12 F HA 0.284 4.811 4.527 -0.000 0.000 0.382 12 F C 0.525 176.342 175.800 0.028 0.000 1.466 12 F CA -0.311 57.708 58.000 0.033 0.000 1.137 12 F CB 0.448 39.476 39.000 0.047 0.000 1.205 12 F HN 0.500 nan 8.300 nan 0.000 0.525 13 E N -0.862 119.403 120.200 0.109 0.000 3.395 13 E HA -0.219 4.130 4.350 -0.000 0.000 0.254 13 E C -0.041 176.600 176.600 0.069 0.000 1.446 13 E CA 1.019 57.450 56.400 0.053 0.000 2.083 13 E CB -1.022 28.660 29.700 -0.030 0.000 2.051 13 E HN 0.219 nan 8.360 nan 0.000 0.502 14 T N 1.047 115.566 114.554 -0.059 0.000 2.822 14 T HA 0.186 4.535 4.350 -0.000 0.000 0.288 14 T C 0.977 175.581 174.700 -0.159 0.000 0.991 14 T CA 1.388 63.335 62.100 -0.256 0.000 1.176 14 T CB -0.633 67.927 68.868 -0.514 0.000 0.951 14 T HN 0.447 nan 8.240 nan 0.000 0.526 15 F N 0.019 120.037 119.950 0.114 0.000 2.411 15 F HA -0.314 4.212 4.527 -0.000 0.000 0.393 15 F C 2.000 177.883 175.800 0.138 0.000 0.576 15 F CA 0.442 58.492 58.000 0.083 0.000 1.609 15 F CB -2.093 36.892 39.000 -0.026 0.000 2.186 15 F HN 0.660 nan 8.300 nan 0.000 0.274 16 S N -0.795 115.110 115.700 0.342 0.000 2.555 16 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 16 S C 0.853 175.562 174.600 0.183 0.000 0.978 16 S CA 0.954 59.308 58.200 0.256 0.000 0.934 16 S CB -0.429 62.918 63.200 0.246 0.000 0.766 16 S HN 0.523 nan 8.310 nan 0.000 0.533 17 Y N 1.341 121.746 120.300 0.175 0.000 2.466 17 Y HA 0.491 5.041 4.550 -0.000 0.000 0.272 17 Y C 0.845 176.837 175.900 0.153 0.000 1.169 17 Y CA -0.610 57.598 58.100 0.179 0.000 1.285 17 Y CB -0.078 38.470 38.460 0.148 0.000 1.078 17 Y HN 0.234 nan 8.280 nan 0.000 0.523 18 L N 0.343 121.714 121.223 0.247 0.000 2.400 18 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 18 L C -1.972 174.954 176.870 0.094 0.000 1.061 18 L CA -2.277 52.651 54.840 0.146 0.000 0.799 18 L CB 0.483 42.596 42.059 0.090 0.000 1.240 18 L HN -0.139 nan 8.230 nan 0.000 0.461 19 P HA 0.110 nan 4.420 nan 0.000 0.268 19 P C -2.490 174.822 177.300 0.021 0.000 1.208 19 P CA -0.773 62.348 63.100 0.036 0.000 0.777 19 P CB -0.455 31.253 31.700 0.013 0.000 0.875 20 P HA 0.026 nan 4.420 nan 0.000 0.265 20 P C -0.390 176.903 177.300 -0.013 0.000 1.187 20 P CA 0.374 63.485 63.100 0.019 0.000 0.766 20 P CB 0.200 31.918 31.700 0.030 0.000 0.820 21 L N 2.442 123.650 121.223 -0.024 0.000 2.410 21 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 21 L C 1.472 178.322 176.870 -0.034 0.000 1.144 21 L CA -0.306 54.493 54.840 -0.070 0.000 0.863 21 L CB -0.144 41.849 42.059 -0.110 0.000 1.140 21 L HN 0.467 nan 8.230 nan 0.000 0.463 22 T N -1.932 112.594 114.554 -0.048 0.000 2.766 22 T HA 0.047 4.397 4.350 -0.000 0.000 0.295 22 T C 0.823 175.513 174.700 -0.016 0.000 1.024 22 T CA -0.741 61.343 62.100 -0.027 0.000 1.018 22 T CB 1.018 69.867 68.868 -0.032 0.000 1.002 22 T HN 0.513 nan 8.240 nan 0.000 0.532 23 D N 0.011 120.409 120.400 -0.003 0.000 2.123 23 D HA -0.119 4.520 4.640 -0.000 0.000 0.196 23 D C 1.876 178.178 176.300 0.004 0.000 0.992 23 D CA 1.540 55.545 54.000 0.008 0.000 0.833 23 D CB -0.288 40.516 40.800 0.006 0.000 0.954 23 D HN 0.869 nan 8.370 nan 0.000 0.455 24 E N 0.249 120.443 120.200 -0.010 0.000 2.077 24 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 24 E C 1.984 178.565 176.600 -0.032 0.000 0.989 24 E CA 0.937 57.328 56.400 -0.016 0.000 0.800 24 E CB 0.100 29.787 29.700 -0.022 0.000 0.746 24 E HN 0.329 nan 8.360 nan 0.000 0.452 25 Q N 0.017 119.781 119.800 -0.060 0.000 2.079 25 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 25 Q C 2.300 178.235 176.000 -0.108 0.000 0.974 25 Q CA 1.346 57.079 55.803 -0.117 0.000 0.840 25 Q CB -0.025 28.611 28.738 -0.169 0.000 0.898 25 Q HN 0.382 nan 8.270 nan 0.000 0.430 26 I N 0.522 121.071 120.570 -0.034 0.000 2.226 26 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 26 I C 2.402 178.587 176.117 0.114 0.000 1.100 26 I CA 0.994 62.344 61.300 0.084 0.000 1.374 26 I CB -0.396 37.699 38.000 0.157 0.000 1.057 26 I HN 0.162 nan 8.210 nan 0.000 0.413 27 A N 0.720 123.579 122.820 0.065 0.000 1.940 27 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 27 A C 2.530 180.153 177.584 0.065 0.000 1.176 27 A CA 1.931 54.007 52.037 0.065 0.000 0.631 27 A CB -0.829 18.194 19.000 0.038 0.000 0.814 27 A HN 0.445 nan 8.150 nan 0.000 0.446 28 A N -1.173 121.665 122.820 0.031 0.000 1.930 28 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 28 A C 2.103 179.734 177.584 0.079 0.000 1.175 28 A CA 1.576 53.629 52.037 0.026 0.000 0.627 28 A CB -0.427 18.551 19.000 -0.037 0.000 0.815 28 A HN 0.496 nan 8.150 nan 0.000 0.443 29 Q N -0.187 119.664 119.800 0.085 0.000 2.124 29 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 29 Q C 2.316 178.510 176.000 0.323 0.000 0.977 29 Q CA 1.595 57.531 55.803 0.222 0.000 0.850 29 Q CB -0.832 28.045 28.738 0.230 0.000 0.901 29 Q HN 0.497 nan 8.270 nan 0.000 0.429 30 V N 1.874 121.938 119.914 0.251 0.000 2.343 30 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 30 V C 1.748 177.936 176.094 0.157 0.000 1.051 30 V CA 1.909 64.328 62.300 0.198 0.000 1.036 30 V CB -0.571 31.338 31.823 0.144 0.000 0.654 30 V HN 0.231 nan 8.190 nan 0.000 0.451 31 D N -0.899 119.584 120.400 0.137 0.000 2.123 31 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 31 D C 1.959 178.340 176.300 0.135 0.000 0.992 31 D CA 1.506 55.570 54.000 0.108 0.000 0.833 31 D CB -0.312 40.542 40.800 0.090 0.000 0.954 31 D HN 0.522 nan 8.370 nan 0.000 0.455 32 Y N 1.288 121.619 120.300 0.052 0.000 2.181 32 Y HA -0.155 4.394 4.550 -0.000 0.000 0.288 32 Y C 2.269 178.175 175.900 0.010 0.000 1.146 32 Y CA 0.885 59.011 58.100 0.045 0.000 1.164 32 Y CB -0.493 38.047 38.460 0.133 0.000 0.982 32 Y HN -0.065 nan 8.280 nan 0.000 0.515 33 I N -1.386 119.274 120.570 0.151 0.000 2.127 33 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 33 I C 2.267 178.326 176.117 -0.097 0.000 1.075 33 I CA 1.582 62.957 61.300 0.126 0.000 1.334 33 I CB -0.747 37.390 38.000 0.228 0.000 1.040 33 I HN 0.012 nan 8.210 nan 0.000 0.405 34 V N 1.010 120.898 119.914 -0.044 0.000 2.295 34 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 34 V C 2.705 178.700 176.094 -0.164 0.000 1.049 34 V CA 2.016 64.274 62.300 -0.069 0.000 1.024 34 V CB -1.075 30.741 31.823 -0.011 0.000 0.648 34 V HN 0.525 nan 8.190 nan 0.000 0.447 35 A N -0.004 122.703 122.820 -0.189 0.000 1.978 35 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 35 A C 1.946 179.289 177.584 -0.401 0.000 1.170 35 A CA 1.946 53.847 52.037 -0.226 0.000 0.636 35 A CB -0.527 18.383 19.000 -0.150 0.000 0.810 35 A HN 0.633 nan 8.150 nan 0.000 0.448 36 N N -1.178 117.093 118.700 -0.715 0.000 2.280 36 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 36 N C 1.029 176.005 175.510 -0.890 0.000 1.109 36 N CA 0.846 53.250 53.050 -1.076 0.000 0.855 36 N CB 0.434 37.570 38.487 -2.253 0.000 0.974 36 N HN 0.599 nan 8.380 nan 0.000 0.482 37 G N 0.746 109.247 108.800 -0.498 0.000 2.160 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.251 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.251 37 G C -0.198 174.674 174.900 -0.046 0.000 1.008 37 G CA -0.133 44.838 45.100 -0.216 0.000 0.724 37 G HN 0.211 nan 8.290 nan 0.000 0.514 38 W N -0.431 120.863 121.300 -0.010 0.000 2.183 38 W HA 0.661 5.321 4.660 -0.000 0.000 0.348 38 W C 0.827 177.365 176.519 0.031 0.000 1.257 38 W CA -1.649 55.705 57.345 0.015 0.000 1.324 38 W CB 0.174 29.624 29.460 -0.018 0.000 1.144 38 W HN 0.056 nan 8.180 nan 0.000 0.622 39 I N 4.144 124.902 120.570 0.314 0.000 2.301 39 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 39 I C -1.955 174.200 176.117 0.063 0.000 1.046 39 I CA -1.819 59.589 61.300 0.180 0.000 1.282 39 I CB 0.430 38.566 38.000 0.227 0.000 1.409 39 I HN -0.180 nan 8.210 nan 0.000 0.484 40 P HA 0.174 nan 4.420 nan 0.000 0.275 40 P C -0.803 176.454 177.300 -0.071 0.000 1.228 40 P CA -0.403 62.677 63.100 -0.034 0.000 0.786 40 P CB 0.988 32.698 31.700 0.016 0.000 0.927 41 C N 3.419 122.649 119.300 -0.116 0.000 3.171 41 C HA 0.577 5.037 4.460 -0.000 0.000 0.336 41 C C -1.470 173.518 174.990 -0.002 0.000 1.198 41 C CA -0.524 58.479 59.018 -0.024 0.000 1.319 41 C CB 0.249 28.013 27.740 0.040 0.000 1.682 41 C HN 0.450 nan 8.230 nan 0.000 0.497 42 L N 3.980 125.289 121.223 0.143 0.000 2.325 42 L HA 0.695 5.034 4.340 -0.000 0.000 0.278 42 L C -0.174 176.877 176.870 0.303 0.000 1.023 42 L CA -0.136 54.808 54.840 0.173 0.000 0.811 42 L CB 1.643 43.806 42.059 0.172 0.000 1.249 42 L HN 0.669 nan 8.230 nan 0.000 0.431 43 E N 2.439 122.815 120.200 0.294 0.000 2.343 43 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 43 E C -1.527 175.399 176.600 0.545 0.000 0.895 43 E CA -0.670 55.962 56.400 0.386 0.000 0.767 43 E CB 2.932 32.817 29.700 0.308 0.000 1.248 43 E HN 0.384 nan 8.360 nan 0.000 0.440 44 F N -0.593 119.517 119.950 0.266 0.000 2.662 44 F HA 0.925 5.452 4.527 -0.000 0.000 0.312 44 F C -1.440 174.160 175.800 -0.334 0.000 1.113 44 F CA -1.021 56.970 58.000 -0.014 0.000 0.951 44 F CB 1.493 40.392 39.000 -0.169 0.000 1.344 44 F HN 0.549 nan 8.300 nan 0.000 0.462 45 A N 1.007 123.499 122.820 -0.547 0.000 2.594 45 A HA 0.449 4.769 4.320 -0.000 0.000 0.296 45 A C 0.013 177.352 177.584 -0.408 0.000 1.061 45 A CA -0.619 50.978 52.037 -0.734 0.000 0.689 45 A CB 1.389 19.480 19.000 -1.515 0.000 1.280 45 A HN 0.943 nan 8.150 nan 0.000 0.406 46 E N -0.121 119.863 120.200 -0.360 0.000 2.077 46 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 46 E C -0.178 176.153 176.600 -0.449 0.000 0.989 46 E CA 1.526 57.660 56.400 -0.443 0.000 0.800 46 E CB -0.055 29.258 29.700 -0.644 0.000 0.746 46 E HN 0.759 nan 8.360 nan 0.000 0.452 47 H N -1.966 117.099 119.070 -0.008 0.000 2.821 47 H HA 0.330 4.886 4.556 -0.000 0.000 0.373 47 H C -1.118 174.088 175.328 -0.203 0.000 1.165 47 H CA -0.723 55.358 56.048 0.056 0.000 1.154 47 H CB 2.043 31.832 29.762 0.046 0.000 1.765 47 H HN -0.177 nan 8.280 nan 0.000 0.549 48 S N 2.034 117.649 115.700 -0.141 0.000 2.640 48 S HA 0.356 4.826 4.470 -0.000 0.000 0.320 48 S C -1.234 173.407 174.600 0.068 0.000 1.097 48 S CA -0.808 57.329 58.200 -0.104 0.000 1.092 48 S CB -0.167 62.793 63.200 -0.400 0.000 0.988 48 S HN 0.581 nan 8.310 nan 0.000 0.470 49 N N 5.352 124.110 118.700 0.097 0.000 2.284 49 N HA 0.387 5.127 4.740 -0.000 0.000 0.300 49 N C -1.930 173.561 175.510 -0.030 0.000 1.047 49 N CA -1.550 51.516 53.050 0.027 0.000 0.821 49 N CB 2.044 40.541 38.487 0.018 0.000 1.337 49 N HN 0.362 nan 8.380 nan 0.000 0.482 50 P HA -0.122 nan 4.420 nan 0.000 0.218 50 P C 0.388 177.530 177.300 -0.262 0.000 1.148 50 P CA 1.392 64.397 63.100 -0.158 0.000 0.822 50 P CB 0.586 32.206 31.700 -0.133 0.000 0.784 51 E N -0.403 119.670 120.200 -0.211 0.000 2.347 51 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 51 E C 0.818 177.194 176.600 -0.373 0.000 1.008 51 E CA 0.550 56.787 56.400 -0.272 0.000 0.852 51 E CB -0.345 29.290 29.700 -0.109 0.000 0.783 51 E HN 0.349 nan 8.360 nan 0.000 0.505 52 E N 0.088 120.146 120.200 -0.237 0.000 2.044 52 E HA 0.072 4.422 4.350 -0.000 0.000 0.282 52 E C -0.064 176.437 176.600 -0.166 0.000 1.031 52 E CA -0.206 56.142 56.400 -0.085 0.000 0.824 52 E CB 0.418 30.176 29.700 0.097 0.000 1.076 52 E HN 0.160 nan 8.360 nan 0.000 0.395 53 F N 1.933 121.836 119.950 -0.079 0.000 2.084 53 F HA -0.121 4.406 4.527 -0.000 0.000 0.296 53 F C 0.837 176.454 175.800 -0.305 0.000 1.111 53 F CA 0.918 58.747 58.000 -0.285 0.000 1.224 53 F CB -0.169 38.528 39.000 -0.504 0.000 0.991 53 F HN 0.423 nan 8.300 nan 0.000 0.471 54 Y N -1.047 119.407 120.300 0.257 0.000 2.323 54 Y HA 0.241 4.791 4.550 -0.000 0.000 0.331 54 Y C -0.111 175.992 175.900 0.339 0.000 1.092 54 Y CA -1.611 56.606 58.100 0.196 0.000 1.150 54 Y CB 0.348 38.895 38.460 0.145 0.000 1.200 54 Y HN -0.120 nan 8.280 nan 0.000 0.472 55 W N 0.300 121.679 121.300 0.131 0.000 2.767 55 W HA 0.498 5.158 4.660 -0.000 0.000 0.375 55 W C -0.365 176.089 176.519 -0.109 0.000 1.461 55 W CA -1.438 55.892 57.345 -0.026 0.000 1.415 55 W CB 0.346 29.769 29.460 -0.061 0.000 1.581 55 W HN 0.180 nan 8.180 nan 0.000 0.672 56 T N 2.399 116.861 114.554 -0.154 0.000 2.806 56 T HA 0.294 4.643 4.350 -0.000 0.000 0.290 56 T C 0.092 174.623 174.700 -0.281 0.000 0.966 56 T CA -0.539 61.324 62.100 -0.395 0.000 1.060 56 T CB 0.477 68.805 68.868 -0.900 0.000 0.927 56 T HN 0.208 nan 8.240 nan 0.000 0.485 57 M N 4.379 123.963 119.600 -0.028 0.000 2.219 57 M HA 0.167 4.647 4.480 -0.000 0.000 0.353 57 M C -0.351 176.148 176.300 0.333 0.000 1.304 57 M CA -0.422 54.971 55.300 0.156 0.000 1.115 57 M CB 0.478 33.152 32.600 0.123 0.000 1.664 57 M HN 0.706 nan 8.290 nan 0.000 0.459 58 W N 8.897 130.377 121.300 0.300 0.000 2.437 58 W HA 0.177 4.837 4.660 -0.000 0.000 0.312 58 W C -0.130 176.506 176.519 0.195 0.000 1.242 58 W CA -0.166 57.388 57.345 0.348 0.000 1.340 58 W CB 0.407 30.046 29.460 0.299 0.000 1.327 58 W HN 0.909 nan 8.180 nan 0.000 0.476 59 K N 1.836 122.048 120.400 -0.313 0.000 1.751 59 K HA -0.305 4.015 4.320 -0.000 0.000 0.134 59 K C -0.366 176.199 176.600 -0.058 0.000 1.167 59 K CA 1.419 57.530 56.287 -0.294 0.000 0.330 59 K CB -1.388 30.852 32.500 -0.433 0.000 0.663 59 K HN 0.527 nan 8.250 nan 0.000 0.817 60 L N 1.088 122.300 121.223 -0.019 0.000 2.327 60 L HA 0.483 4.823 4.340 -0.000 0.000 0.258 60 L C -2.435 174.417 176.870 -0.031 0.000 1.024 60 L CA -2.293 52.564 54.840 0.029 0.000 0.825 60 L CB 1.877 43.988 42.059 0.086 0.000 1.386 60 L HN 0.320 nan 8.230 nan 0.000 0.417 61 P HA 0.090 nan 4.420 nan 0.000 0.266 61 P C -0.630 176.325 177.300 -0.574 0.000 1.195 61 P CA 0.242 63.117 63.100 -0.374 0.000 0.768 61 P CB 0.332 31.638 31.700 -0.657 0.000 0.838 62 M N 2.866 122.284 119.600 -0.303 0.000 3.586 62 M HA 0.199 4.679 4.480 -0.000 0.000 0.225 62 M C -0.471 175.766 176.300 -0.104 0.000 1.428 62 M CA -0.165 55.054 55.300 -0.136 0.000 1.613 62 M CB -0.867 31.726 32.600 -0.012 0.000 1.063 62 M HN 0.185 nan 8.290 nan 0.000 0.593 63 F N 0.899 120.910 119.950 0.101 0.000 2.578 63 F HA 0.268 4.795 4.527 -0.000 0.000 0.376 63 F C 1.625 177.467 175.800 0.069 0.000 1.085 63 F CA 0.970 59.023 58.000 0.088 0.000 1.260 63 F CB -0.036 39.005 39.000 0.069 0.000 1.095 63 F HN 0.777 nan 8.300 nan 0.000 0.573 64 G N 1.059 110.006 108.800 0.246 0.000 2.184 64 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.264 64 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.264 64 G C 0.230 175.192 174.900 0.104 0.000 0.975 64 G CA -0.139 45.051 45.100 0.150 0.000 0.642 64 G HN 0.962 nan 8.290 nan 0.000 0.536 65 C N 1.439 120.797 119.300 0.097 0.000 2.566 65 C HA 0.676 5.136 4.460 -0.000 0.000 0.393 65 C C 1.599 176.621 174.990 0.055 0.000 1.309 65 C CA -0.178 58.881 59.018 0.069 0.000 1.801 65 C CB -0.356 27.420 27.740 0.060 0.000 2.493 65 C HN 0.466 nan 8.230 nan 0.000 0.575 66 R N 2.616 123.142 120.500 0.042 0.000 2.596 66 R HA 0.186 4.526 4.340 -0.000 0.000 0.369 66 R C -0.705 175.610 176.300 0.025 0.000 1.042 66 R CA -0.148 55.968 56.100 0.026 0.000 1.120 66 R CB 0.210 30.521 30.300 0.018 0.000 1.353 66 R HN 0.709 nan 8.270 nan 0.000 0.564 67 D N 1.178 121.598 120.400 0.033 0.000 2.462 67 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 67 D C -1.623 174.701 176.300 0.039 0.000 1.122 67 D CA -2.399 51.621 54.000 0.033 0.000 0.864 67 D CB 1.896 42.717 40.800 0.034 0.000 1.098 67 D HN -0.137 nan 8.370 nan 0.000 0.541 68 P HA -0.161 nan 4.420 nan 0.000 0.218 68 P C 1.594 178.921 177.300 0.046 0.000 1.148 68 P CA 0.778 63.906 63.100 0.047 0.000 0.822 68 P CB 0.261 31.988 31.700 0.046 0.000 0.784 69 M N -0.412 119.211 119.600 0.039 0.000 2.159 69 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 69 M C 2.337 178.662 176.300 0.041 0.000 1.063 69 M CA 1.451 56.772 55.300 0.036 0.000 1.110 69 M CB -1.761 30.857 32.600 0.030 0.000 1.374 69 M HN 0.079 nan 8.290 nan 0.000 0.411 70 Q N -0.150 119.677 119.800 0.045 0.000 2.084 70 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 70 Q C 2.088 178.125 176.000 0.062 0.000 0.978 70 Q CA 1.567 57.402 55.803 0.054 0.000 0.844 70 Q CB 0.116 28.887 28.738 0.054 0.000 0.898 70 Q HN 0.343 nan 8.270 nan 0.000 0.426 71 V N 0.971 120.920 119.914 0.058 0.000 2.295 71 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 71 V C 2.271 178.394 176.094 0.048 0.000 1.049 71 V CA 1.532 63.867 62.300 0.058 0.000 1.024 71 V CB -0.551 31.306 31.823 0.058 0.000 0.648 71 V HN 0.365 nan 8.190 nan 0.000 0.447 72 L N -0.619 120.632 121.223 0.045 0.000 2.046 72 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 72 L C 2.790 179.674 176.870 0.022 0.000 1.077 72 L CA 1.598 56.459 54.840 0.034 0.000 0.747 72 L CB -0.607 41.474 42.059 0.036 0.000 0.896 72 L HN 0.215 nan 8.230 nan 0.000 0.432 73 R N -0.342 120.178 120.500 0.033 0.000 2.120 73 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 73 R C 2.194 178.520 176.300 0.044 0.000 1.123 73 R CA 0.974 57.095 56.100 0.035 0.000 0.975 73 R CB -0.145 30.183 30.300 0.047 0.000 0.866 73 R HN 0.334 nan 8.270 nan 0.000 0.446 74 E N 0.670 120.911 120.200 0.067 0.000 2.107 74 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 74 E C 2.035 178.591 176.600 -0.072 0.000 0.982 74 E CA 0.769 57.232 56.400 0.104 0.000 0.809 74 E CB -0.096 29.727 29.700 0.205 0.000 0.756 74 E HN 0.355 nan 8.360 nan 0.000 0.459 75 I N 0.576 121.103 120.570 -0.072 0.000 2.151 75 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 75 I C 2.391 178.406 176.117 -0.170 0.000 1.080 75 I CA 0.961 62.181 61.300 -0.133 0.000 1.339 75 I CB -0.414 37.551 38.000 -0.059 0.000 1.039 75 I HN -0.056 nan 8.210 nan 0.000 0.409 76 V N 0.978 120.831 119.914 -0.101 0.000 2.295 76 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 76 V C 2.702 178.712 176.094 -0.141 0.000 1.049 76 V CA 2.089 64.332 62.300 -0.096 0.000 1.024 76 V CB -1.079 30.718 31.823 -0.044 0.000 0.648 76 V HN 0.522 nan 8.190 nan 0.000 0.447 77 A N -1.113 121.637 122.820 -0.117 0.000 1.902 77 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 77 A C 2.428 179.751 177.584 -0.434 0.000 1.181 77 A CA 2.064 54.050 52.037 -0.086 0.000 0.623 77 A CB -1.167 17.936 19.000 0.172 0.000 0.818 77 A HN 0.616 nan 8.150 nan 0.000 0.443 78 C N -0.057 118.684 119.300 -0.932 0.000 2.432 78 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 78 C C 3.217 177.746 174.990 -0.767 0.000 1.249 78 C CA 2.323 60.340 59.018 -1.667 0.000 1.725 78 C CB -1.412 25.345 27.740 -1.639 0.000 2.028 78 C HN 0.740 nan 8.230 nan 0.000 0.477 79 T N -1.158 113.124 114.554 -0.454 0.000 2.915 79 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 79 T C 1.901 176.469 174.700 -0.221 0.000 1.071 79 T CA 1.741 63.683 62.100 -0.264 0.000 1.132 79 T CB -0.527 68.234 68.868 -0.178 0.000 0.878 79 T HN 0.733 nan 8.240 nan 0.000 0.479 80 K N 1.443 121.706 120.400 -0.229 0.000 2.057 80 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 80 K C 2.590 179.055 176.600 -0.224 0.000 1.050 80 K CA 1.142 57.323 56.287 -0.177 0.000 0.935 80 K CB -0.548 31.877 32.500 -0.125 0.000 0.715 80 K HN 0.403 nan 8.250 nan 0.000 0.439 81 A N 0.152 122.792 122.820 -0.300 0.000 1.968 81 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 81 A C 0.477 177.566 177.584 -0.824 0.000 1.169 81 A CA 0.787 52.547 52.037 -0.462 0.000 0.638 81 A CB -0.054 18.770 19.000 -0.293 0.000 0.812 81 A HN 0.288 nan 8.150 nan 0.000 0.446 82 F N -0.530 119.242 119.950 -0.297 0.000 2.622 82 F HA 0.313 4.840 4.527 -0.000 0.000 0.338 82 F C -1.829 173.838 175.800 -0.221 0.000 1.334 82 F CA -1.729 56.109 58.000 -0.269 0.000 1.179 82 F CB 1.675 40.421 39.000 -0.424 0.000 1.471 82 F HN 0.061 nan 8.300 nan 0.000 0.576 83 P HA -0.044 nan 4.420 nan 0.000 0.233 83 P C 0.297 177.552 177.300 -0.075 0.000 1.167 83 P CA 1.111 64.159 63.100 -0.086 0.000 0.770 83 P CB 0.473 32.117 31.700 -0.092 0.000 0.837 84 D N -0.723 119.647 120.400 -0.051 0.000 2.398 84 D HA 0.215 4.854 4.640 -0.000 0.000 0.210 84 D C 0.807 177.028 176.300 -0.132 0.000 1.094 84 D CA -0.018 53.933 54.000 -0.082 0.000 0.839 84 D CB 0.634 41.404 40.800 -0.050 0.000 0.963 84 D HN 0.108 nan 8.370 nan 0.000 0.506 85 A N 0.197 122.960 122.820 -0.096 0.000 2.279 85 A HA 0.439 4.759 4.320 -0.000 0.000 0.303 85 A C -0.622 176.824 177.584 -0.230 0.000 1.108 85 A CA -0.448 51.512 52.037 -0.127 0.000 0.830 85 A CB 0.391 19.391 19.000 -0.000 0.000 1.106 85 A HN -0.007 nan 8.150 nan 0.000 0.493 86 Y N 0.290 120.450 120.300 -0.232 0.000 2.511 86 Y HA 0.361 4.911 4.550 -0.000 0.000 0.332 86 Y C 0.323 176.159 175.900 -0.107 0.000 1.177 86 Y CA 0.685 58.648 58.100 -0.228 0.000 1.422 86 Y CB 0.710 38.916 38.460 -0.423 0.000 1.271 86 Y HN 0.299 nan 8.280 nan 0.000 0.550 87 V N 4.881 124.908 119.914 0.187 0.000 2.638 87 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 87 V C -0.634 175.609 176.094 0.248 0.000 1.052 87 V CA -1.177 61.257 62.300 0.222 0.000 0.885 87 V CB 1.902 33.749 31.823 0.039 0.000 0.999 87 V HN 0.780 nan 8.190 nan 0.000 0.424 88 R N 3.781 124.446 120.500 0.274 0.000 2.750 88 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 88 R C -1.554 174.677 176.300 -0.116 0.000 0.972 88 R CA -0.881 55.242 56.100 0.038 0.000 0.912 88 R CB 2.241 32.520 30.300 -0.035 0.000 1.187 88 R HN 0.534 nan 8.270 nan 0.000 0.464 89 L N 3.476 124.480 121.223 -0.365 0.000 2.289 89 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 89 L C -0.579 176.016 176.870 -0.458 0.000 1.049 89 L CA -0.391 54.205 54.840 -0.407 0.000 0.804 89 L CB 1.692 43.432 42.059 -0.532 0.000 1.195 89 L HN 0.675 nan 8.230 nan 0.000 0.428 90 V N 2.231 121.941 119.914 -0.341 0.000 3.141 90 V HA 1.071 5.191 4.120 -0.000 0.000 0.312 90 V C -0.648 175.180 176.094 -0.444 0.000 1.157 90 V CA -0.204 61.851 62.300 -0.409 0.000 1.041 90 V CB 1.437 32.962 31.823 -0.496 0.000 1.071 90 V HN 1.184 nan 8.190 nan 0.000 0.441 91 A N 1.385 123.900 122.820 -0.508 0.000 2.486 91 A HA 0.921 5.241 4.320 -0.000 0.000 0.300 91 A C -1.528 175.730 177.584 -0.544 0.000 1.048 91 A CA -0.423 51.364 52.037 -0.416 0.000 0.696 91 A CB 1.490 20.464 19.000 -0.044 0.000 1.278 91 A HN 0.855 nan 8.150 nan 0.000 0.405 92 F N 0.977 120.898 119.950 -0.047 0.000 2.492 92 F HA 0.521 5.048 4.527 -0.000 0.000 0.327 92 F C 0.151 175.920 175.800 -0.051 0.000 1.079 92 F CA -0.760 57.197 58.000 -0.071 0.000 0.967 92 F CB 1.924 40.925 39.000 0.002 0.000 1.169 92 F HN 0.543 nan 8.300 nan 0.000 0.472 93 D N 1.965 122.418 120.400 0.089 0.000 2.381 93 D HA 0.100 4.739 4.640 -0.000 0.000 0.235 93 D C 0.488 176.870 176.300 0.138 0.000 1.068 93 D CA -0.340 53.715 54.000 0.093 0.000 0.832 93 D CB 0.783 41.531 40.800 -0.087 0.000 1.101 93 D HN 0.601 nan 8.370 nan 0.000 0.515 94 N N 3.436 122.241 118.700 0.175 0.000 2.463 94 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 94 N C 0.812 176.372 175.510 0.083 0.000 1.078 94 N CA 0.529 53.653 53.050 0.122 0.000 0.902 94 N CB 0.221 38.792 38.487 0.139 0.000 0.970 94 N HN 0.355 nan 8.380 nan 0.000 0.451 95 Q N 1.131 120.988 119.800 0.095 0.000 2.033 95 Q HA 0.079 4.419 4.340 -0.000 0.000 0.196 95 Q C 1.391 177.421 176.000 0.051 0.000 0.970 95 Q CA 1.234 57.079 55.803 0.071 0.000 0.828 95 Q CB -0.160 28.630 28.738 0.087 0.000 0.895 95 Q HN 0.430 nan 8.270 nan 0.000 0.440 96 K N 0.687 121.118 120.400 0.051 0.000 2.418 96 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 96 K C 0.091 176.701 176.600 0.017 0.000 1.035 96 K CA -0.039 56.265 56.287 0.028 0.000 1.003 96 K CB 0.196 32.706 32.500 0.018 0.000 0.793 96 K HN 0.164 nan 8.250 nan 0.000 0.494 97 Q N 0.743 120.558 119.800 0.026 0.000 2.447 97 Q HA -0.203 4.137 4.340 -0.000 0.000 0.348 97 Q C -1.616 174.388 176.000 0.007 0.000 1.421 97 Q CA 0.172 55.982 55.803 0.011 0.000 0.978 97 Q CB -0.960 27.774 28.738 -0.007 0.000 1.191 97 Q HN 0.106 nan 8.270 nan 0.000 0.371 98 V N 1.207 121.140 119.914 0.032 0.000 3.120 98 V HA 0.314 4.433 4.120 -0.000 0.000 0.303 98 V C -0.964 175.201 176.094 0.118 0.000 1.238 98 V CA -0.533 61.793 62.300 0.044 0.000 1.008 98 V CB 2.190 34.009 31.823 -0.005 0.000 1.064 98 V HN 0.512 nan 8.190 nan 0.000 0.434 99 Q N 2.535 122.444 119.800 0.181 0.000 2.311 99 Q HA 0.238 4.577 4.340 -0.000 0.000 0.272 99 Q C 0.119 176.034 176.000 -0.142 0.000 1.012 99 Q CA 0.596 56.451 55.803 0.087 0.000 0.891 99 Q CB 0.989 29.756 28.738 0.049 0.000 1.201 99 Q HN 0.753 nan 8.270 nan 0.000 0.391 100 I N 3.952 124.329 120.570 -0.322 0.000 4.187 100 I HA 0.164 4.333 4.170 -0.000 0.000 0.326 100 I C -0.321 175.542 176.117 -0.424 0.000 1.302 100 I CA 0.066 61.070 61.300 -0.494 0.000 1.196 100 I CB 0.687 38.086 38.000 -1.002 0.000 1.095 100 I HN 0.792 nan 8.210 nan 0.000 0.411 101 M N -1.163 118.250 119.600 -0.311 0.000 2.721 101 M HA 0.803 5.282 4.480 -0.000 0.000 0.271 101 M C -0.922 175.294 176.300 -0.139 0.000 1.259 101 M CA -0.441 54.781 55.300 -0.129 0.000 0.835 101 M CB 1.979 34.616 32.600 0.060 0.000 1.689 101 M HN -0.182 nan 8.290 nan 0.000 0.470 102 G N 1.552 110.326 108.800 -0.043 0.000 2.433 102 G HA2 0.557 4.517 3.960 -0.000 0.000 0.306 102 G HA3 0.557 4.517 3.960 -0.000 0.000 0.306 102 G C -1.924 172.983 174.900 0.012 0.000 1.627 102 G CA -0.568 44.451 45.100 -0.135 0.000 0.893 102 G HN 1.620 nan 8.290 nan 0.000 0.648 103 F N 0.231 120.158 119.950 -0.039 0.000 2.719 103 F HA 0.774 5.300 4.527 -0.000 0.000 0.309 103 F C -1.446 174.394 175.800 0.067 0.000 1.138 103 F CA -1.683 56.335 58.000 0.030 0.000 0.943 103 F CB 0.953 40.065 39.000 0.186 0.000 1.304 103 F HN 0.473 nan 8.300 nan 0.000 0.445 104 L N 2.435 123.812 121.223 0.257 0.000 2.453 104 L HA 0.352 4.691 4.340 -0.000 0.000 0.272 104 L C 0.937 177.941 176.870 0.223 0.000 1.182 104 L CA 0.142 55.091 54.840 0.182 0.000 0.858 104 L CB 1.490 43.639 42.059 0.150 0.000 1.120 104 L HN 0.784 nan 8.230 nan 0.000 0.474 105 V N 0.396 120.372 119.914 0.103 0.000 3.645 105 V HA 0.357 4.476 4.120 -0.000 0.000 0.275 105 V C 0.249 176.363 176.094 0.033 0.000 1.356 105 V CA -0.072 62.288 62.300 0.099 0.000 1.051 105 V CB -0.111 31.740 31.823 0.046 0.000 0.828 105 V HN 0.812 nan 8.190 nan 0.000 0.441 106 Q N 0.618 120.422 119.800 0.007 0.000 2.386 106 Q HA 0.584 4.924 4.340 -0.000 0.000 0.274 106 Q C -1.471 174.449 176.000 -0.133 0.000 1.011 106 Q CA -0.671 55.094 55.803 -0.062 0.000 0.867 106 Q CB 2.739 31.431 28.738 -0.077 0.000 1.409 106 Q HN 0.561 nan 8.270 nan 0.000 0.395 107 R N 2.179 122.531 120.500 -0.247 0.000 2.892 107 R HA 0.620 4.960 4.340 -0.000 0.000 0.265 107 R C -2.547 173.487 176.300 -0.443 0.000 1.025 107 R CA -2.078 53.715 56.100 -0.512 0.000 0.982 107 R CB 1.254 31.262 30.300 -0.486 0.000 1.185 107 R HN 0.411 nan 8.270 nan 0.000 0.484 108 P HA 0.009 nan 4.420 nan 0.000 0.269 108 P C -0.108 177.108 177.300 -0.140 0.000 1.209 108 P CA -0.149 62.759 63.100 -0.321 0.000 0.776 108 P CB 0.636 32.140 31.700 -0.327 0.000 0.876 109 K N 0.945 121.295 120.400 -0.083 0.000 2.217 109 K HA -0.042 4.277 4.320 -0.000 0.000 0.202 109 K C 1.470 178.060 176.600 -0.015 0.000 1.051 109 K CA 1.564 57.833 56.287 -0.030 0.000 0.952 109 K CB -0.995 31.485 32.500 -0.032 0.000 0.736 109 K HN 0.572 nan 8.250 nan 0.000 0.453 110 T N -0.483 114.058 114.554 -0.022 0.000 3.163 110 T HA 0.159 4.509 4.350 -0.000 0.000 0.260 110 T C 0.907 175.615 174.700 0.014 0.000 1.156 110 T CA 0.051 62.147 62.100 -0.006 0.000 1.072 110 T CB -0.109 68.759 68.868 -0.000 0.000 0.937 110 T HN 0.099 nan 8.240 nan 0.000 0.528 111 A N 2.795 125.637 122.820 0.037 0.000 2.404 111 A HA 0.514 4.834 4.320 -0.000 0.000 0.273 111 A C 1.174 178.759 177.584 0.002 0.000 1.144 111 A CA -0.905 51.195 52.037 0.106 0.000 0.806 111 A CB 0.197 19.338 19.000 0.235 0.000 1.080 111 A HN 0.544 nan 8.150 nan 0.000 0.509 112 R N 2.376 122.857 120.500 -0.032 0.000 2.629 112 R HA 0.094 4.434 4.340 -0.000 0.000 0.408 112 R C -0.915 175.313 176.300 -0.120 0.000 1.057 112 R CA 0.236 56.234 56.100 -0.169 0.000 1.119 112 R CB 0.085 30.315 30.300 -0.117 0.000 1.403 112 R HN 0.658 nan 8.270 nan 0.000 0.576 113 D N 0.871 121.295 120.400 0.040 0.000 2.328 113 D HA 0.006 4.645 4.640 -0.000 0.000 0.221 113 D C 0.300 176.736 176.300 0.227 0.000 1.072 113 D CA -0.257 53.827 54.000 0.140 0.000 0.850 113 D CB -0.219 40.718 40.800 0.228 0.000 0.922 113 D HN 0.334 nan 8.370 nan 0.000 0.516 114 F N -1.165 118.860 119.950 0.124 0.000 2.603 114 F HA 0.700 5.226 4.527 -0.000 0.000 0.317 114 F C -0.550 175.268 175.800 0.030 0.000 1.066 114 F CA -1.320 56.745 58.000 0.108 0.000 0.941 114 F CB 1.172 40.327 39.000 0.258 0.000 1.291 114 F HN -0.388 nan 8.300 nan 0.000 0.472 115 Q N 2.413 122.287 119.800 0.124 0.000 2.266 115 Q HA 0.456 4.796 4.340 -0.000 0.000 0.261 115 Q C -2.535 173.534 176.000 0.116 0.000 0.985 115 Q CA -2.111 53.680 55.803 -0.020 0.000 0.873 115 Q CB 1.731 30.406 28.738 -0.106 0.000 1.306 115 Q HN 0.468 nan 8.270 nan 0.000 0.447 116 P HA 0.008 nan 4.420 nan 0.000 0.268 116 P C 0.045 177.361 177.300 0.026 0.000 1.208 116 P CA 0.167 63.309 63.100 0.070 0.000 0.777 116 P CB 0.621 32.332 31.700 0.018 0.000 0.875 117 A N 3.481 126.328 122.820 0.045 0.000 1.927 117 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 117 A C 1.675 179.262 177.584 0.005 0.000 1.185 117 A CA 2.265 54.322 52.037 0.033 0.000 0.639 117 A CB -1.360 17.676 19.000 0.060 0.000 0.820 117 A HN 0.757 nan 8.150 nan 0.000 0.451 118 N N -1.463 117.238 118.700 0.002 0.000 2.461 118 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 118 N C 0.642 176.128 175.510 -0.040 0.000 1.134 118 N CA 0.638 53.684 53.050 -0.006 0.000 0.878 118 N CB 0.026 38.515 38.487 0.004 0.000 0.972 118 N HN 0.314 nan 8.380 nan 0.000 0.456 119 K N 0.289 120.646 120.400 -0.073 0.000 2.387 119 K HA 0.251 4.570 4.320 -0.000 0.000 0.203 119 K C 1.023 177.504 176.600 -0.199 0.000 1.030 119 K CA -0.157 56.065 56.287 -0.108 0.000 1.099 119 K CB 0.679 33.123 32.500 -0.093 0.000 0.863 119 K HN 0.217 nan 8.250 nan 0.000 0.529 120 R N 0.764 121.098 120.500 -0.278 0.000 2.193 120 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 120 R C 0.617 176.496 176.300 -0.701 0.000 1.055 120 R CA 0.588 56.318 56.100 -0.617 0.000 0.995 120 R CB 0.258 30.065 30.300 -0.823 0.000 0.893 120 R HN 0.047 nan 8.270 nan 0.000 0.459 121 S N -0.656 114.863 115.700 -0.301 0.000 2.570 121 S HA 0.611 5.081 4.470 -0.000 0.000 0.286 121 S C -0.282 174.287 174.600 -0.052 0.000 1.099 121 S CA -0.995 57.140 58.200 -0.109 0.000 0.913 121 S CB 2.214 65.478 63.200 0.106 0.000 1.085 121 S HN -0.015 nan 8.310 nan 0.000 0.480 122 V N 0.000 119.903 119.914 -0.018 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 122 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556