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 1uis_1_A DATA FIRST_RESID -1 DATA SEQUENCE IHMNSLIKEN MRMMVVMEGS VNGYQFKCTG EGDGNPYMGT QTMRIKVVEG DATA SEQUENCE GPLPFAFDIL ATSFXXXSKT FIKHTKGIPD FFKQSFPEGF TWERVTRYED DATA SEQUENCE GGVFTVMQDT SLEDGCLVYH AKVTGVNFPS NGAVMQKKTK GWEPNTEMLY DATA SEQUENCE PADGGLRGYS QMALNVDGGG YLSCSFETTY RSKKTVENFK MPGFHFVDHR DATA SEQUENCE LERLEESDKE MFVVQHEHAV AKFCDLP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 175.610 176.117 -0.845 0.000 1.063 -1 I CA 0.000 60.718 61.300 -0.970 0.000 1.566 -1 I CB 0.000 37.413 38.000 -0.978 0.000 1.214 0 H N 1.570 120.514 119.070 -0.211 0.000 3.065 0 H HA 0.423 4.979 4.556 0.000 0.000 0.279 0 H C 1.154 176.449 175.328 -0.054 0.000 1.594 0 H CA -0.222 55.752 56.048 -0.124 0.000 1.547 0 H CB 0.729 30.439 29.762 -0.087 0.000 1.771 0 H HN 0.047 nan 8.280 nan 0.000 0.871 1 M N -0.779 118.906 119.600 0.141 0.000 2.539 1 M HA -0.019 4.461 4.480 0.000 0.000 0.261 1 M C -0.191 176.141 176.300 0.053 0.000 1.069 1 M CA 1.812 57.155 55.300 0.071 0.000 1.081 1 M CB -0.438 32.191 32.600 0.049 0.000 1.412 1 M HN 0.301 nan 8.290 nan 0.000 0.482 2 N N 0.050 118.787 118.700 0.062 0.000 2.205 2 N HA 0.165 4.905 4.740 0.000 0.000 0.201 2 N C -0.447 175.090 175.510 0.045 0.000 1.128 2 N CA -0.374 52.702 53.050 0.043 0.000 0.867 2 N CB 0.701 39.208 38.487 0.034 0.000 0.996 2 N HN 0.227 nan 8.380 nan 0.000 0.503 3 S N 0.352 116.084 115.700 0.053 0.000 2.614 3 S HA 0.198 4.668 4.470 0.000 0.000 0.265 3 S C 1.475 176.099 174.600 0.040 0.000 1.303 3 S CA -0.495 57.737 58.200 0.054 0.000 1.000 3 S CB 1.061 64.302 63.200 0.068 0.000 0.935 3 S HN 0.137 nan 8.310 nan 0.000 0.551 4 L N 0.610 121.854 121.223 0.034 0.000 2.093 4 L HA 0.020 4.360 4.340 0.000 0.000 0.208 4 L C 0.220 177.043 176.870 -0.078 0.000 1.085 4 L CA 0.904 55.738 54.840 -0.010 0.000 0.755 4 L CB -0.140 41.929 42.059 0.017 0.000 0.904 4 L HN 0.489 nan 8.230 nan 0.000 0.435 5 I N 1.268 121.810 120.570 -0.046 0.000 2.307 5 I HA 0.167 4.337 4.170 0.000 0.000 0.287 5 I C 0.320 176.501 176.117 0.107 0.000 1.054 5 I CA -0.152 61.092 61.300 -0.093 0.000 1.218 5 I CB 0.660 38.559 38.000 -0.168 0.000 1.398 5 I HN 0.107 nan 8.210 nan 0.000 0.475 6 K N 3.575 124.012 120.400 0.061 0.000 2.117 6 K HA 0.156 4.476 4.320 0.000 0.000 0.240 6 K C 0.892 177.612 176.600 0.199 0.000 1.031 6 K CA -0.605 55.753 56.287 0.117 0.000 0.909 6 K CB 1.180 33.714 32.500 0.057 0.000 1.097 6 K HN 0.205 nan 8.250 nan 0.000 0.492 7 E N 0.758 121.045 120.200 0.146 0.000 2.160 7 E HA -0.185 4.165 4.350 0.000 0.000 0.195 7 E C -0.135 176.562 176.600 0.162 0.000 0.991 7 E CA 1.379 57.879 56.400 0.167 0.000 0.810 7 E CB -0.065 29.680 29.700 0.077 0.000 0.742 7 E HN 0.456 nan 8.360 nan 0.000 0.466 8 N N -0.589 118.184 118.700 0.120 0.000 2.314 8 N HA 0.278 5.018 4.740 0.000 0.000 0.294 8 N C -1.335 174.242 175.510 0.111 0.000 1.029 8 N CA -0.519 52.606 53.050 0.126 0.000 0.845 8 N CB 0.697 39.243 38.487 0.098 0.000 1.321 8 N HN -0.204 nan 8.380 nan 0.000 0.481 9 M N 1.802 121.507 119.600 0.174 0.000 2.550 9 M HA 0.481 4.961 4.480 0.000 0.000 0.292 9 M C -0.469 175.975 176.300 0.238 0.000 1.221 9 M CA -0.398 54.996 55.300 0.157 0.000 0.873 9 M CB 2.224 34.855 32.600 0.052 0.000 1.727 9 M HN 0.543 nan 8.290 nan 0.000 0.459 10 R N 1.891 122.476 120.500 0.141 0.000 2.828 10 R HA 0.925 5.265 4.340 0.000 0.000 0.264 10 R C -0.588 175.749 176.300 0.061 0.000 1.022 10 R CA -0.782 55.374 56.100 0.093 0.000 1.021 10 R CB 2.483 32.806 30.300 0.040 0.000 1.163 10 R HN 0.807 nan 8.270 nan 0.000 0.494 11 M N 0.111 119.700 119.600 -0.019 0.000 2.470 11 M HA 0.523 5.003 4.480 0.000 0.000 0.285 11 M C -1.538 174.670 176.300 -0.154 0.000 1.213 11 M CA -0.804 54.397 55.300 -0.165 0.000 0.901 11 M CB 2.695 35.146 32.600 -0.249 0.000 1.718 11 M HN 0.394 nan 8.290 nan 0.000 0.469 12 M N 2.805 122.284 119.600 -0.201 0.000 2.395 12 M HA 0.773 5.253 4.480 0.000 0.000 0.307 12 M C -1.364 174.910 176.300 -0.044 0.000 1.091 12 M CA -0.944 54.313 55.300 -0.072 0.000 0.919 12 M CB 2.800 35.381 32.600 -0.032 0.000 1.662 12 M HN 0.630 nan 8.290 nan 0.000 0.440 13 V N 2.801 122.779 119.914 0.106 0.000 2.789 13 V HA 0.692 4.812 4.120 0.000 0.000 0.311 13 V C -0.796 175.453 176.094 0.259 0.000 1.073 13 V CA -0.831 61.620 62.300 0.250 0.000 0.921 13 V CB 2.390 34.483 31.823 0.450 0.000 1.009 13 V HN 0.638 nan 8.190 nan 0.000 0.426 14 V N 4.714 124.788 119.914 0.266 0.000 2.525 14 V HA 0.573 4.693 4.120 0.000 0.000 0.299 14 V C -0.404 175.825 176.094 0.225 0.000 1.034 14 V CA -0.326 62.123 62.300 0.248 0.000 0.863 14 V CB 1.729 33.680 31.823 0.213 0.000 0.999 14 V HN 0.926 nan 8.190 nan 0.000 0.423 15 M N 5.752 125.455 119.600 0.172 0.000 2.326 15 M HA 0.691 5.171 4.480 0.000 0.000 0.306 15 M C -1.219 175.041 176.300 -0.067 0.000 1.054 15 M CA -0.190 55.112 55.300 0.004 0.000 0.922 15 M CB 2.025 34.601 32.600 -0.039 0.000 1.632 15 M HN 0.899 nan 8.290 nan 0.000 0.436 16 E N 3.430 123.490 120.200 -0.233 0.000 2.390 16 E HA 0.885 5.235 4.350 0.000 0.000 0.277 16 E C -0.794 175.514 176.600 -0.488 0.000 0.939 16 E CA -1.066 55.108 56.400 -0.377 0.000 0.769 16 E CB 2.431 32.029 29.700 -0.171 0.000 1.251 16 E HN 0.905 nan 8.360 nan 0.000 0.450 17 G N 0.756 109.171 108.800 -0.641 0.000 2.441 17 G HA2 0.402 4.362 3.960 0.000 0.000 0.222 17 G HA3 0.402 4.362 3.960 0.000 0.000 0.222 17 G C -1.222 173.471 174.900 -0.344 0.000 1.254 17 G CA -0.120 44.724 45.100 -0.426 0.000 0.959 17 G HN 1.232 nan 8.290 nan 0.000 0.474 18 S N -1.965 113.712 115.700 -0.037 0.000 2.588 18 S HA 0.768 5.238 4.470 0.000 0.000 0.269 18 S C -1.652 173.112 174.600 0.274 0.000 1.157 18 S CA -0.460 57.883 58.200 0.240 0.000 0.824 18 S CB 1.917 65.187 63.200 0.118 0.000 1.126 18 S HN 1.597 nan 8.310 nan 0.000 0.464 19 V N 2.249 122.304 119.914 0.234 0.000 2.569 19 V HA 0.524 4.644 4.120 0.000 0.000 0.301 19 V C -0.481 175.658 176.094 0.075 0.000 1.044 19 V CA -0.751 61.527 62.300 -0.037 0.000 0.874 19 V CB 0.992 32.313 31.823 -0.836 0.000 1.002 19 V HN 1.055 nan 8.190 nan 0.000 0.424 20 N N 3.734 122.512 118.700 0.131 0.000 2.721 20 N HA -0.209 4.531 4.740 0.000 0.000 0.249 20 N C 1.163 176.768 175.510 0.157 0.000 1.072 20 N CA 1.984 55.123 53.050 0.147 0.000 0.710 20 N CB -1.044 37.525 38.487 0.136 0.000 0.993 20 N HN 1.578 nan 8.380 nan 0.000 0.547 21 G N -1.985 106.905 108.800 0.150 0.000 2.179 21 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 21 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 21 G C -0.097 174.915 174.900 0.186 0.000 0.977 21 G CA 0.402 45.584 45.100 0.137 0.000 0.641 21 G HN 0.589 nan 8.290 nan 0.000 0.533 22 Y N 3.153 123.540 120.300 0.146 0.000 2.452 22 Y HA 0.541 5.091 4.550 0.000 0.000 0.348 22 Y C 0.655 176.734 175.900 0.299 0.000 0.985 22 Y CA -0.756 57.468 58.100 0.206 0.000 1.214 22 Y CB 0.632 39.242 38.460 0.250 0.000 1.136 22 Y HN 0.236 nan 8.280 nan 0.000 0.523 23 Q N 6.976 126.698 119.800 -0.130 0.000 2.327 23 Q HA 0.284 4.624 4.340 0.000 0.000 0.254 23 Q C -0.920 175.146 176.000 0.110 0.000 0.952 23 Q CA 0.027 55.815 55.803 -0.025 0.000 0.884 23 Q CB 1.456 30.125 28.738 -0.116 0.000 1.224 23 Q HN 0.737 nan 8.270 nan 0.000 0.422 24 F N -1.598 118.393 119.950 0.068 0.000 2.741 24 F HA 0.723 5.250 4.527 0.000 0.000 0.313 24 F C -1.427 174.455 175.800 0.138 0.000 1.153 24 F CA -1.220 56.868 58.000 0.148 0.000 0.931 24 F CB 1.850 41.044 39.000 0.324 0.000 1.335 24 F HN 0.346 nan 8.300 nan 0.000 0.460 25 K N 1.498 122.054 120.400 0.259 0.000 2.543 25 K HA 0.721 5.041 4.320 0.000 0.000 0.255 25 K C -2.244 174.562 176.600 0.343 0.000 0.934 25 K CA -0.384 55.984 56.287 0.136 0.000 0.810 25 K CB 2.157 34.700 32.500 0.073 0.000 1.315 25 K HN 1.002 nan 8.250 nan 0.000 0.433 26 C N 1.483 120.999 119.300 0.360 0.000 2.889 26 C HA 0.757 5.217 4.460 0.000 0.000 0.307 26 C C -0.584 174.622 174.990 0.361 0.000 1.251 26 C CA -0.542 58.739 59.018 0.438 0.000 1.593 26 C CB 1.629 29.787 27.740 0.698 0.000 2.104 26 C HN 0.886 nan 8.230 nan 0.000 0.476 27 T N -0.594 114.145 114.554 0.308 0.000 2.900 27 T HA 0.879 5.229 4.350 0.000 0.000 0.295 27 T C -0.517 174.311 174.700 0.214 0.000 1.044 27 T CA -0.345 61.903 62.100 0.246 0.000 0.995 27 T CB 1.951 70.921 68.868 0.170 0.000 1.072 27 T HN 1.309 nan 8.240 nan 0.000 0.473 28 G N 0.628 109.545 108.800 0.194 0.000 2.704 28 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 28 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 28 G C -1.882 173.071 174.900 0.088 0.000 1.421 28 G CA -0.877 44.292 45.100 0.115 0.000 0.870 28 G HN 0.790 nan 8.290 nan 0.000 0.492 29 E N -0.685 119.541 120.200 0.044 0.000 2.321 29 E HA 0.611 4.961 4.350 0.000 0.000 0.278 29 E C -0.409 176.191 176.600 0.001 0.000 0.902 29 E CA -0.855 55.560 56.400 0.024 0.000 0.758 29 E CB 2.692 32.413 29.700 0.036 0.000 1.213 29 E HN 0.840 nan 8.360 nan 0.000 0.426 30 G N 1.958 110.745 108.800 -0.021 0.000 2.721 30 G HA2 0.621 4.581 3.960 0.000 0.000 0.296 30 G HA3 0.621 4.581 3.960 0.000 0.000 0.296 30 G C -1.589 173.282 174.900 -0.048 0.000 1.383 30 G CA -0.567 44.507 45.100 -0.044 0.000 0.788 30 G HN 0.455 nan 8.290 nan 0.000 0.500 31 D N -1.928 118.430 120.400 -0.069 0.000 2.570 31 D HA 0.732 5.372 4.640 0.000 0.000 0.244 31 D C 0.056 176.304 176.300 -0.086 0.000 1.178 31 D CA -0.108 53.880 54.000 -0.021 0.000 0.881 31 D CB 2.352 43.169 40.800 0.028 0.000 1.453 31 D HN 0.886 nan 8.370 nan 0.000 0.447 32 G N -0.219 108.631 108.800 0.084 0.000 2.451 32 G HA2 0.362 4.322 3.960 0.000 0.000 0.292 32 G HA3 0.362 4.322 3.960 0.000 0.000 0.292 32 G C -1.858 173.291 174.900 0.415 0.000 1.427 32 G CA -0.865 44.323 45.100 0.147 0.000 0.792 32 G HN 0.354 nan 8.290 nan 0.000 0.498 33 N N 1.224 120.144 118.700 0.366 0.000 2.626 33 N HA 0.296 5.036 4.740 0.000 0.000 0.249 33 N C -2.069 173.589 175.510 0.246 0.000 1.021 33 N CA -1.178 52.033 53.050 0.268 0.000 0.886 33 N CB 2.589 41.184 38.487 0.181 0.000 1.149 33 N HN 0.044 nan 8.380 nan 0.000 0.517 34 P HA -0.167 nan 4.420 nan 0.000 0.218 34 P C 0.712 177.832 177.300 -0.300 0.000 1.154 34 P CA 1.555 64.439 63.100 -0.360 0.000 0.872 34 P CB 0.077 31.316 31.700 -0.768 0.000 0.790 35 Y N -2.731 117.576 120.300 0.012 0.000 2.544 35 Y HA 0.038 4.588 4.550 0.000 0.000 0.286 35 Y C 2.114 178.052 175.900 0.063 0.000 1.141 35 Y CA 0.455 58.574 58.100 0.031 0.000 1.299 35 Y CB -0.545 37.908 38.460 -0.011 0.000 1.030 35 Y HN -0.077 nan 8.280 nan 0.000 0.543 36 M N -1.185 118.524 119.600 0.180 0.000 2.465 36 M HA 0.326 4.806 4.480 0.000 0.000 0.249 36 M C 1.532 177.921 176.300 0.148 0.000 1.130 36 M CA 0.633 56.020 55.300 0.146 0.000 1.067 36 M CB -0.794 31.874 32.600 0.114 0.000 1.394 36 M HN 0.326 nan 8.290 nan 0.000 0.483 37 G N 2.341 111.231 108.800 0.150 0.000 2.176 37 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 37 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 37 G C 0.215 175.223 174.900 0.181 0.000 1.024 37 G CA 0.693 45.895 45.100 0.169 0.000 0.755 37 G HN 0.578 nan 8.290 nan 0.000 0.507 38 T N -2.599 112.034 114.554 0.131 0.000 2.887 38 T HA 0.799 5.149 4.350 0.000 0.000 0.288 38 T C -0.609 174.066 174.700 -0.041 0.000 1.021 38 T CA 0.136 62.234 62.100 -0.004 0.000 1.000 38 T CB 2.523 71.388 68.868 -0.004 0.000 1.034 38 T HN 1.372 nan 8.240 nan 0.000 0.467 39 Q N 0.230 119.865 119.800 -0.276 0.000 2.527 39 Q HA 0.642 4.982 4.340 0.000 0.000 0.280 39 Q C -1.801 174.033 176.000 -0.278 0.000 0.977 39 Q CA -1.078 54.519 55.803 -0.344 0.000 0.837 39 Q CB 1.626 29.962 28.738 -0.671 0.000 1.454 39 Q HN 0.613 nan 8.270 nan 0.000 0.387 40 T N 1.963 116.442 114.554 -0.125 0.000 2.912 40 T HA 0.697 5.047 4.350 0.000 0.000 0.299 40 T C -1.129 173.535 174.700 -0.060 0.000 1.052 40 T CA -0.652 61.449 62.100 0.002 0.000 0.996 40 T CB 1.544 70.486 68.868 0.124 0.000 1.070 40 T HN 0.645 nan 8.240 nan 0.000 0.465 41 M N 2.225 121.790 119.600 -0.057 0.000 2.446 41 M HA 0.565 5.045 4.480 0.000 0.000 0.294 41 M C -1.594 174.624 176.300 -0.137 0.000 1.158 41 M CA -0.724 54.530 55.300 -0.077 0.000 0.899 41 M CB 2.179 34.747 32.600 -0.053 0.000 1.687 41 M HN 0.494 nan 8.290 nan 0.000 0.455 42 R N 4.335 124.756 120.500 -0.131 0.000 2.295 42 R HA 0.686 5.026 4.340 0.000 0.000 0.324 42 R C -1.277 174.869 176.300 -0.256 0.000 0.968 42 R CA -0.304 55.654 56.100 -0.236 0.000 0.837 42 R CB 1.146 31.441 30.300 -0.009 0.000 1.133 42 R HN 0.608 nan 8.270 nan 0.000 0.450 43 I N 2.461 122.737 120.570 -0.489 0.000 2.509 43 I HA 0.399 4.569 4.170 0.000 0.000 0.293 43 I C -0.300 175.681 176.117 -0.226 0.000 1.020 43 I CA -0.879 60.223 61.300 -0.330 0.000 1.088 43 I CB 2.026 39.734 38.000 -0.486 0.000 1.267 43 I HN 0.339 nan 8.210 nan 0.000 0.430 44 K N 4.535 124.970 120.400 0.058 0.000 2.371 44 K HA 0.586 4.906 4.320 0.000 0.000 0.251 44 K C -1.275 175.457 176.600 0.220 0.000 0.934 44 K CA -0.861 55.539 56.287 0.189 0.000 0.798 44 K CB 2.977 35.627 32.500 0.249 0.000 1.204 44 K HN 0.237 nan 8.250 nan 0.000 0.427 45 V N 3.748 123.790 119.914 0.215 0.000 2.339 45 V HA 0.002 4.122 4.120 0.000 0.000 0.261 45 V C 1.149 177.366 176.094 0.206 0.000 1.058 45 V CA -0.267 62.187 62.300 0.257 0.000 0.897 45 V CB 0.644 32.595 31.823 0.213 0.000 1.052 45 V HN 0.750 nan 8.190 nan 0.000 0.480 46 V N 1.444 121.484 119.914 0.210 0.000 3.235 46 V HA 0.319 4.439 4.120 0.000 0.000 0.259 46 V C 0.594 176.772 176.094 0.141 0.000 1.133 46 V CA 0.703 63.096 62.300 0.154 0.000 1.128 46 V CB -0.394 31.510 31.823 0.135 0.000 0.757 46 V HN 0.810 nan 8.190 nan 0.000 0.469 47 E N -0.315 119.993 120.200 0.181 0.000 2.290 47 E HA 0.566 4.916 4.350 0.000 0.000 0.274 47 E C 0.461 177.197 176.600 0.227 0.000 0.889 47 E CA -0.202 56.292 56.400 0.157 0.000 0.760 47 E CB 1.706 31.472 29.700 0.110 0.000 1.206 47 E HN 0.278 nan 8.360 nan 0.000 0.419 48 G N 2.218 111.132 108.800 0.189 0.000 2.199 48 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 48 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 48 G C 0.547 175.653 174.900 0.343 0.000 0.982 48 G CA -0.236 45.034 45.100 0.283 0.000 0.632 48 G HN 0.751 nan 8.290 nan 0.000 0.529 49 G N 0.970 109.895 108.800 0.209 0.000 2.483 49 G HA2 0.576 4.536 3.960 0.000 0.000 0.248 49 G HA3 0.576 4.536 3.960 0.000 0.000 0.248 49 G C -1.323 173.627 174.900 0.084 0.000 1.248 49 G CA -0.143 45.027 45.100 0.117 0.000 0.838 49 G HN 0.354 nan 8.290 nan 0.000 0.566 50 P HA 0.196 nan 4.420 nan 0.000 0.282 50 P C 0.088 177.299 177.300 -0.148 0.000 1.262 50 P CA -0.330 62.737 63.100 -0.054 0.000 0.773 50 P CB 1.179 32.839 31.700 -0.066 0.000 0.879 51 L N 5.959 127.019 121.223 -0.271 0.000 2.490 51 L HA 0.066 4.406 4.340 0.000 0.000 0.274 51 L C -0.898 175.587 176.870 -0.641 0.000 1.201 51 L CA -1.218 53.262 54.840 -0.601 0.000 0.869 51 L CB -0.052 41.352 42.059 -1.092 0.000 1.123 51 L HN 0.308 nan 8.230 nan 0.000 0.484 52 P HA 0.041 nan 4.420 nan 0.000 0.255 52 P C -0.714 176.454 177.300 -0.221 0.000 1.357 52 P CA 0.291 63.148 63.100 -0.405 0.000 0.839 52 P CB -0.213 31.223 31.700 -0.440 0.000 1.356 53 F N -2.416 117.363 119.950 -0.285 0.000 2.643 53 F HA 0.789 5.316 4.527 0.000 0.000 0.314 53 F C -0.677 174.977 175.800 -0.243 0.000 1.096 53 F CA -2.372 55.458 58.000 -0.284 0.000 0.953 53 F CB 0.478 39.252 39.000 -0.376 0.000 1.345 53 F HN -0.207 nan 8.300 nan 0.000 0.468 54 A N 1.861 124.677 122.820 -0.006 0.000 2.524 54 A HA 0.185 4.505 4.320 0.000 0.000 0.250 54 A C 0.566 178.177 177.584 0.044 0.000 1.078 54 A CA -0.211 51.804 52.037 -0.037 0.000 0.761 54 A CB -0.656 18.299 19.000 -0.075 0.000 1.012 54 A HN 0.971 nan 8.150 nan 0.000 0.500 55 F N 1.973 121.852 119.950 -0.119 0.000 2.250 55 F HA -0.199 4.328 4.527 0.000 0.000 0.301 55 F C 1.551 177.392 175.800 0.067 0.000 1.077 55 F CA 2.215 60.189 58.000 -0.043 0.000 1.348 55 F CB 0.098 39.054 39.000 -0.073 0.000 1.040 55 F HN 0.715 nan 8.300 nan 0.000 0.509 56 D N 0.856 121.375 120.400 0.199 0.000 2.203 56 D HA -0.248 4.392 4.640 0.000 0.000 0.199 56 D C 2.224 178.712 176.300 0.313 0.000 0.997 56 D CA 1.951 56.080 54.000 0.215 0.000 0.863 56 D CB -0.541 40.206 40.800 -0.088 0.000 0.928 56 D HN 0.600 nan 8.370 nan 0.000 0.458 57 I N -2.354 118.243 120.570 0.046 0.000 3.001 57 I HA -0.089 4.081 4.170 0.000 0.000 0.268 57 I C 1.654 177.504 176.117 -0.445 0.000 1.267 57 I CA 0.793 62.037 61.300 -0.093 0.000 1.472 57 I CB -0.211 37.491 38.000 -0.497 0.000 1.089 57 I HN -0.084 nan 8.210 nan 0.000 0.468 58 L N 0.771 121.801 121.223 -0.322 0.000 2.513 58 L HA 0.316 4.656 4.340 0.000 0.000 0.222 58 L C 2.925 179.796 176.870 0.001 0.000 1.096 58 L CA 0.540 55.207 54.840 -0.288 0.000 0.857 58 L CB -0.517 41.335 42.059 -0.344 0.000 1.026 58 L HN 0.241 nan 8.230 nan 0.000 0.469 59 A N 1.190 124.098 122.820 0.147 0.000 1.884 59 A HA -0.282 4.038 4.320 0.000 0.000 0.219 59 A C 2.256 179.970 177.584 0.217 0.000 1.197 59 A CA 2.698 54.942 52.037 0.345 0.000 0.637 59 A CB -1.171 18.097 19.000 0.447 0.000 0.827 59 A HN 0.492 nan 8.150 nan 0.000 0.450 60 T N -3.444 111.096 114.554 -0.023 0.000 3.284 60 T HA 0.203 4.553 4.350 0.000 0.000 0.252 60 T C 1.116 175.757 174.700 -0.098 0.000 1.144 60 T CA 1.044 63.043 62.100 -0.168 0.000 1.021 60 T CB 0.065 68.664 68.868 -0.448 0.000 0.984 60 T HN 0.230 nan 8.240 nan 0.000 0.545 61 S N -0.316 115.419 115.700 0.058 0.000 2.526 61 S HA 0.407 4.877 4.470 0.000 0.000 0.220 61 S C 0.097 174.759 174.600 0.102 0.000 1.017 61 S CA -0.675 57.634 58.200 0.183 0.000 0.930 61 S CB 0.014 63.317 63.200 0.172 0.000 0.856 61 S HN 0.497 nan 8.310 nan 0.000 0.497 67 K N 0.645 120.986 120.400 -0.097 0.000 2.280 67 K HA -0.021 4.299 4.320 0.000 0.000 0.202 67 K C 1.665 178.075 176.600 -0.317 0.000 1.047 67 K CA 1.426 57.380 56.287 -0.554 0.000 0.942 67 K CB -0.946 30.562 32.500 -1.654 0.000 0.739 67 K HN 0.560 nan 8.250 nan 0.000 0.457 68 T N 0.837 115.462 114.554 0.119 0.000 2.915 68 T HA -0.038 4.312 4.350 0.000 0.000 0.269 68 T C 0.476 175.050 174.700 -0.210 0.000 1.071 68 T CA 0.643 62.769 62.100 0.043 0.000 1.132 68 T CB -0.203 68.699 68.868 0.057 0.000 0.878 68 T HN 0.076 nan 8.240 nan 0.000 0.479 69 F N 1.806 121.762 119.950 0.011 0.000 2.660 69 F HA 0.457 4.984 4.527 0.000 0.000 0.342 69 F C 0.085 175.859 175.800 -0.044 0.000 1.195 69 F CA -0.772 57.217 58.000 -0.020 0.000 1.300 69 F CB -0.579 38.426 39.000 0.008 0.000 1.616 69 F HN 0.014 nan 8.300 nan 0.000 0.592 70 I N 1.239 121.844 120.570 0.058 0.000 2.447 70 I HA 0.220 4.390 4.170 0.000 0.000 0.287 70 I C -0.127 176.000 176.117 0.017 0.000 1.023 70 I CA -1.057 60.236 61.300 -0.013 0.000 1.083 70 I CB 2.037 39.991 38.000 -0.077 0.000 1.245 70 I HN 0.091 nan 8.210 nan 0.000 0.434 71 K N 5.553 125.935 120.400 -0.030 0.000 2.379 71 K HA 0.270 4.590 4.320 0.000 0.000 0.284 71 K C -1.072 175.465 176.600 -0.105 0.000 1.044 71 K CA -0.117 56.188 56.287 0.031 0.000 0.974 71 K CB 0.450 32.988 32.500 0.063 0.000 0.962 71 K HN 0.517 nan 8.250 nan 0.000 0.474 72 H N 1.611 120.683 119.070 0.004 0.000 2.505 72 H HA 0.333 4.889 4.556 0.000 0.000 0.338 72 H C -0.567 174.766 175.328 0.009 0.000 1.057 72 H CA -0.355 55.680 56.048 -0.021 0.000 1.202 72 H CB 2.033 31.773 29.762 -0.036 0.000 1.466 72 H HN 0.620 nan 8.280 nan 0.000 0.499 73 T N 2.334 116.930 114.554 0.071 0.000 2.773 73 T HA 0.394 4.744 4.350 0.000 0.000 0.278 73 T C -0.319 174.438 174.700 0.095 0.000 1.011 73 T CA -1.234 60.914 62.100 0.081 0.000 1.014 73 T CB 1.453 70.359 68.868 0.063 0.000 1.293 73 T HN 0.492 nan 8.240 nan 0.000 0.554 74 K N -0.199 120.280 120.400 0.133 0.000 1.850 74 K HA -0.154 4.166 4.320 0.000 0.000 0.415 74 K C 0.644 177.364 176.600 0.199 0.000 1.767 74 K CA 1.169 57.584 56.287 0.213 0.000 0.759 74 K CB -1.650 31.090 32.500 0.400 0.000 1.141 74 K HN 1.034 nan 8.250 nan 0.000 0.757 75 G N 1.003 109.985 108.800 0.304 0.000 3.964 75 G HA2 0.538 4.498 3.960 0.000 0.000 0.289 75 G HA3 0.538 4.498 3.960 0.000 0.000 0.289 75 G C -0.001 175.024 174.900 0.208 0.000 1.176 75 G CA -0.405 44.826 45.100 0.218 0.000 1.553 75 G HN 0.241 nan 8.290 nan 0.000 0.588 76 I N 1.658 122.271 120.570 0.072 0.000 2.405 76 I HA 0.235 4.405 4.170 0.000 0.000 0.280 76 I C -2.314 173.767 176.117 -0.059 0.000 1.027 76 I CA -2.115 59.137 61.300 -0.080 0.000 1.161 76 I CB 2.416 40.232 38.000 -0.305 0.000 1.300 76 I HN 0.064 nan 8.210 nan 0.000 0.463 77 P HA -0.044 nan 4.420 nan 0.000 0.266 77 P C -0.556 176.626 177.300 -0.197 0.000 1.195 77 P CA -0.047 63.004 63.100 -0.081 0.000 0.768 77 P CB 0.551 32.246 31.700 -0.007 0.000 0.838 78 D N 2.595 122.799 120.400 -0.327 0.000 2.393 78 D HA 0.032 4.672 4.640 0.000 0.000 0.232 78 D C 0.740 176.827 176.300 -0.355 0.000 1.192 78 D CA -0.285 53.382 54.000 -0.556 0.000 0.882 78 D CB -0.089 40.317 40.800 -0.656 0.000 1.038 78 D HN 0.221 nan 8.370 nan 0.000 0.499 79 F N 3.636 123.251 119.950 -0.557 0.000 2.120 79 F HA -0.228 4.299 4.527 0.000 0.000 0.300 79 F C 1.172 176.366 175.800 -1.011 0.000 1.095 79 F CA 1.670 59.177 58.000 -0.821 0.000 1.249 79 F CB -0.058 38.288 39.000 -1.090 0.000 0.995 79 F HN 0.336 nan 8.300 nan 0.000 0.480 80 F N 0.129 119.865 119.950 -0.357 0.000 2.179 80 F HA 0.002 4.529 4.527 0.000 0.000 0.292 80 F C 2.301 177.963 175.800 -0.231 0.000 1.089 80 F CA 0.966 58.639 58.000 -0.543 0.000 1.295 80 F CB -0.849 37.804 39.000 -0.579 0.000 1.041 80 F HN -0.290 nan 8.300 nan 0.000 0.487 81 K N 0.405 120.828 120.400 0.038 0.000 2.097 81 K HA -0.186 4.134 4.320 0.000 0.000 0.206 81 K C 1.927 178.574 176.600 0.079 0.000 1.049 81 K CA 1.443 57.812 56.287 0.138 0.000 0.933 81 K CB -0.380 32.097 32.500 -0.038 0.000 0.717 81 K HN 0.400 nan 8.250 nan 0.000 0.442 82 Q N 0.338 120.045 119.800 -0.154 0.000 2.291 82 Q HA -0.100 4.240 4.340 0.000 0.000 0.205 82 Q C 2.108 177.932 176.000 -0.294 0.000 0.970 82 Q CA 1.415 57.105 55.803 -0.189 0.000 0.876 82 Q CB -0.015 28.574 28.738 -0.248 0.000 0.935 82 Q HN 0.328 nan 8.270 nan 0.000 0.455 83 S N -0.147 115.266 115.700 -0.480 0.000 2.423 83 S HA -0.074 4.396 4.470 0.000 0.000 0.231 83 S C 0.520 174.886 174.600 -0.391 0.000 1.014 83 S CA 0.060 57.919 58.200 -0.570 0.000 0.965 83 S CB -0.257 62.549 63.200 -0.656 0.000 0.785 83 S HN 0.129 nan 8.310 nan 0.000 0.495 84 F N 2.899 122.835 119.950 -0.024 0.000 2.406 84 F HA 0.342 4.869 4.527 0.000 0.000 0.327 84 F C -0.702 175.099 175.800 0.002 0.000 1.153 84 F CA -2.052 55.959 58.000 0.017 0.000 1.218 84 F CB 0.254 39.277 39.000 0.038 0.000 1.215 84 F HN -0.029 nan 8.300 nan 0.000 0.570 85 P HA -0.109 nan 4.420 nan 0.000 0.226 85 P C 0.640 178.037 177.300 0.162 0.000 1.153 85 P CA 1.197 64.442 63.100 0.242 0.000 0.777 85 P CB 0.218 32.002 31.700 0.140 0.000 0.794 86 E N 0.366 120.588 120.200 0.036 0.000 2.085 86 E HA 0.088 4.438 4.350 0.000 0.000 0.194 86 E C 1.461 178.005 176.600 -0.093 0.000 0.994 86 E CA 1.479 57.865 56.400 -0.022 0.000 0.801 86 E CB -0.831 28.841 29.700 -0.047 0.000 0.743 86 E HN 0.376 nan 8.360 nan 0.000 0.453 87 G N -0.727 107.885 108.800 -0.314 0.000 2.587 87 G HA2 -0.015 3.945 3.960 0.000 0.000 0.212 87 G HA3 -0.015 3.945 3.960 0.000 0.000 0.212 87 G C -0.478 174.302 174.900 -0.199 0.000 1.327 87 G CA -0.456 44.342 45.100 -0.503 0.000 0.898 87 G HN 0.422 nan 8.290 nan 0.000 0.551 88 F N -2.571 117.267 119.950 -0.187 0.000 2.779 88 F HA 0.897 5.424 4.527 0.000 0.000 0.316 88 F C -0.048 175.819 175.800 0.110 0.000 1.164 88 F CA -0.207 57.784 58.000 -0.015 0.000 0.924 88 F CB 1.246 40.293 39.000 0.078 0.000 1.348 88 F HN 1.421 nan 8.300 nan 0.000 0.467 89 T N -1.405 113.371 114.554 0.370 0.000 2.901 89 T HA 0.739 5.089 4.350 0.000 0.000 0.293 89 T C -1.686 173.322 174.700 0.513 0.000 1.084 89 T CA -0.607 61.619 62.100 0.209 0.000 1.008 89 T CB 2.363 71.265 68.868 0.057 0.000 1.170 89 T HN 1.392 nan 8.240 nan 0.000 0.509 90 W N 1.351 122.765 121.300 0.190 0.000 3.129 90 W HA 0.695 5.355 4.660 0.000 0.000 0.333 90 W C -1.297 175.177 176.519 -0.075 0.000 1.141 90 W CA -0.967 56.435 57.345 0.096 0.000 1.224 90 W CB 1.103 30.694 29.460 0.217 0.000 1.393 90 W HN 1.052 nan 8.180 nan 0.000 0.499 91 E N 3.158 123.433 120.200 0.125 0.000 2.288 91 E HA 0.805 5.155 4.350 0.000 0.000 0.268 91 E C -1.375 175.264 176.600 0.064 0.000 0.885 91 E CA -1.145 55.240 56.400 -0.024 0.000 0.767 91 E CB 3.546 33.199 29.700 -0.078 0.000 1.220 91 E HN 0.586 nan 8.360 nan 0.000 0.427 92 R N 1.263 121.791 120.500 0.047 0.000 2.663 92 R HA 0.509 4.849 4.340 0.000 0.000 0.267 92 R C -2.275 174.027 176.300 0.004 0.000 1.038 92 R CA -0.805 55.327 56.100 0.053 0.000 0.886 92 R CB 2.537 32.934 30.300 0.162 0.000 1.249 92 R HN 0.450 nan 8.270 nan 0.000 0.463 93 V N 2.503 122.434 119.914 0.028 0.000 2.569 93 V HA 0.538 4.658 4.120 0.000 0.000 0.301 93 V C -1.322 174.842 176.094 0.117 0.000 1.044 93 V CA -0.111 62.215 62.300 0.043 0.000 0.874 93 V CB 2.110 33.948 31.823 0.025 0.000 1.002 93 V HN 0.869 nan 8.190 nan 0.000 0.424 94 T N 7.443 122.083 114.554 0.144 0.000 2.794 94 T HA 0.540 4.890 4.350 0.000 0.000 0.280 94 T C -0.450 174.359 174.700 0.181 0.000 0.987 94 T CA -0.366 61.843 62.100 0.182 0.000 0.993 94 T CB 1.064 70.008 68.868 0.127 0.000 0.939 94 T HN 0.770 nan 8.240 nan 0.000 0.449 95 R N 2.592 123.153 120.500 0.102 0.000 2.409 95 R HA 0.419 4.759 4.340 0.000 0.000 0.313 95 R C -1.387 174.925 176.300 0.021 0.000 0.953 95 R CA -0.595 55.558 56.100 0.088 0.000 0.849 95 R CB 0.669 31.007 30.300 0.063 0.000 1.171 95 R HN 0.556 nan 8.270 nan 0.000 0.458 96 Y N 2.047 122.380 120.300 0.055 0.000 2.301 96 Y HA 0.030 4.580 4.550 0.000 0.000 0.325 96 Y C 1.563 177.489 175.900 0.043 0.000 1.203 96 Y CA -0.153 58.000 58.100 0.088 0.000 1.255 96 Y CB 1.477 39.994 38.460 0.096 0.000 1.232 96 Y HN 0.675 nan 8.280 nan 0.000 0.501 97 E N -0.088 120.221 120.200 0.182 0.000 2.267 97 E HA -0.233 4.117 4.350 0.000 0.000 0.197 97 E C 0.270 176.929 176.600 0.100 0.000 0.998 97 E CA 1.647 58.115 56.400 0.114 0.000 0.830 97 E CB -0.163 29.598 29.700 0.102 0.000 0.751 97 E HN 0.751 nan 8.360 nan 0.000 0.491 98 D N -0.710 119.765 120.400 0.125 0.000 2.358 98 D HA 0.143 4.783 4.640 0.000 0.000 0.224 98 D C 1.244 177.557 176.300 0.023 0.000 1.123 98 D CA 0.372 54.416 54.000 0.072 0.000 0.833 98 D CB 0.649 41.496 40.800 0.079 0.000 0.946 98 D HN 0.342 nan 8.370 nan 0.000 0.505 99 G N -0.707 108.096 108.800 0.005 0.000 2.307 99 G HA2 -0.153 3.807 3.960 0.000 0.000 0.210 99 G HA3 -0.153 3.807 3.960 0.000 0.000 0.210 99 G C 0.730 175.502 174.900 -0.214 0.000 1.005 99 G CA -0.164 44.896 45.100 -0.067 0.000 0.634 99 G HN 0.748 nan 8.290 nan 0.000 0.496 100 G N -0.163 108.389 108.800 -0.412 0.000 2.432 100 G HA2 0.553 4.513 3.960 0.000 0.000 0.239 100 G HA3 0.553 4.513 3.960 0.000 0.000 0.239 100 G C -0.345 174.142 174.900 -0.687 0.000 1.291 100 G CA 0.697 45.036 45.100 -1.269 0.000 0.863 100 G HN 1.136 nan 8.290 nan 0.000 0.560 101 V N 2.381 121.913 119.914 -0.637 0.000 2.638 101 V HA 0.509 4.629 4.120 0.000 0.000 0.306 101 V C -1.176 175.069 176.094 0.251 0.000 1.052 101 V CA -0.692 61.586 62.300 -0.037 0.000 0.885 101 V CB 1.797 33.603 31.823 -0.028 0.000 0.999 101 V HN 0.680 nan 8.190 nan 0.000 0.424 102 F N 3.251 123.335 119.950 0.223 0.000 2.499 102 F HA 0.702 5.229 4.527 0.000 0.000 0.333 102 F C 0.152 176.008 175.800 0.093 0.000 1.138 102 F CA -0.018 58.122 58.000 0.234 0.000 0.945 102 F CB 1.800 41.012 39.000 0.354 0.000 1.181 102 F HN 0.490 nan 8.300 nan 0.000 0.435 103 T N 5.381 119.740 114.554 -0.325 0.000 2.855 103 T HA 0.767 5.117 4.350 0.000 0.000 0.281 103 T C -0.946 173.463 174.700 -0.485 0.000 1.007 103 T CA -0.626 61.302 62.100 -0.286 0.000 1.009 103 T CB 1.850 70.610 68.868 -0.179 0.000 0.983 103 T HN 0.323 nan 8.240 nan 0.000 0.455 104 V N 2.865 122.576 119.914 -0.339 0.000 2.925 104 V HA 0.691 4.811 4.120 0.000 0.000 0.311 104 V C -0.916 174.909 176.094 -0.449 0.000 1.104 104 V CA -0.988 61.052 62.300 -0.433 0.000 0.954 104 V CB 2.120 33.714 31.823 -0.382 0.000 1.022 104 V HN 0.834 nan 8.190 nan 0.000 0.427 105 M N 4.084 123.363 119.600 -0.536 0.000 2.142 105 M HA 0.535 5.015 4.480 0.000 0.000 0.299 105 M C -1.132 174.759 176.300 -0.682 0.000 0.960 105 M CA -0.119 54.878 55.300 -0.505 0.000 0.920 105 M CB 1.497 33.894 32.600 -0.339 0.000 1.541 105 M HN 0.772 nan 8.290 nan 0.000 0.429 106 Q N 2.909 122.170 119.800 -0.898 0.000 2.375 106 Q HA 0.410 4.750 4.340 0.000 0.000 0.271 106 Q C -1.940 173.733 176.000 -0.545 0.000 1.074 106 Q CA -0.300 54.960 55.803 -0.906 0.000 0.808 106 Q CB 2.270 30.026 28.738 -1.636 0.000 1.327 106 Q HN 0.844 nan 8.270 nan 0.000 0.441 107 D N 1.863 122.075 120.400 -0.314 0.000 2.375 107 D HA 0.417 5.057 4.640 0.000 0.000 0.247 107 D C -1.286 174.943 176.300 -0.118 0.000 1.061 107 D CA -0.153 53.744 54.000 -0.171 0.000 0.834 107 D CB 1.676 42.441 40.800 -0.059 0.000 1.247 107 D HN 0.391 nan 8.370 nan 0.000 0.489 108 T N 2.003 116.407 114.554 -0.250 0.000 2.812 108 T HA 0.472 4.822 4.350 0.000 0.000 0.282 108 T C -0.369 174.267 174.700 -0.108 0.000 0.990 108 T CA -0.594 61.388 62.100 -0.195 0.000 0.960 108 T CB 1.276 69.672 68.868 -0.787 0.000 0.948 108 T HN 0.438 nan 8.240 nan 0.000 0.438 109 S N 2.583 118.361 115.700 0.130 0.000 2.661 109 S HA 0.821 5.291 4.470 0.000 0.000 0.285 109 S C -1.395 173.371 174.600 0.276 0.000 1.138 109 S CA -1.024 57.283 58.200 0.179 0.000 0.855 109 S CB 1.609 64.862 63.200 0.089 0.000 1.136 109 S HN 0.475 nan 8.310 nan 0.000 0.484 110 L N 1.345 122.736 121.223 0.281 0.000 2.316 110 L HA 0.762 5.102 4.340 0.000 0.000 0.280 110 L C -0.924 175.996 176.870 0.083 0.000 1.006 110 L CA -0.176 54.753 54.840 0.148 0.000 0.836 110 L CB 1.112 43.253 42.059 0.137 0.000 1.221 110 L HN 0.899 nan 8.230 nan 0.000 0.418 111 E N 3.641 123.864 120.200 0.038 0.000 2.182 111 E HA 0.376 4.726 4.350 0.000 0.000 0.258 111 E C -0.974 175.632 176.600 0.008 0.000 0.879 111 E CA -0.130 56.285 56.400 0.025 0.000 0.754 111 E CB 0.663 30.375 29.700 0.019 0.000 1.162 111 E HN 0.561 nan 8.360 nan 0.000 0.419 112 D N 3.952 124.358 120.400 0.010 0.000 2.689 112 D HA -0.215 4.425 4.640 0.000 0.000 0.237 112 D C 0.730 177.027 176.300 -0.004 0.000 1.148 112 D CA 1.512 55.515 54.000 0.004 0.000 0.656 112 D CB -1.100 39.703 40.800 0.004 0.000 1.050 112 D HN 0.931 nan 8.370 nan 0.000 0.426 113 G N -1.602 107.190 108.800 -0.013 0.000 2.189 113 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 113 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 113 G C 0.518 175.395 174.900 -0.038 0.000 0.975 113 G CA 0.592 45.675 45.100 -0.028 0.000 0.644 113 G HN 0.622 nan 8.290 nan 0.000 0.537 114 C N 0.718 119.999 119.300 -0.031 0.000 2.382 114 C HA 0.721 5.181 4.460 0.000 0.000 0.327 114 C C 0.820 175.780 174.990 -0.050 0.000 1.250 114 C CA -1.028 57.969 59.018 -0.034 0.000 1.707 114 C CB 1.045 28.771 27.740 -0.023 0.000 2.272 114 C HN 0.431 nan 8.230 nan 0.000 0.506 115 L N 3.095 124.276 121.223 -0.070 0.000 2.331 115 L HA 0.508 4.848 4.340 0.000 0.000 0.278 115 L C -0.347 176.401 176.870 -0.204 0.000 1.106 115 L CA -0.009 54.781 54.840 -0.082 0.000 0.824 115 L CB 0.630 42.672 42.059 -0.027 0.000 1.142 115 L HN 0.401 nan 8.230 nan 0.000 0.443 116 V N 3.494 123.360 119.914 -0.081 0.000 2.448 116 V HA 0.405 4.525 4.120 0.000 0.000 0.295 116 V C -0.837 175.339 176.094 0.137 0.000 1.025 116 V CA -0.708 61.556 62.300 -0.060 0.000 0.859 116 V CB 1.365 33.198 31.823 0.015 0.000 0.988 116 V HN 0.345 nan 8.190 nan 0.000 0.431 117 Y N 2.855 123.220 120.300 0.108 0.000 2.393 117 Y HA 0.701 5.251 4.550 0.000 0.000 0.341 117 Y C -0.110 175.866 175.900 0.127 0.000 0.988 117 Y CA -1.564 56.597 58.100 0.103 0.000 1.078 117 Y CB 1.498 40.047 38.460 0.149 0.000 1.203 117 Y HN 0.750 nan 8.280 nan 0.000 0.453 118 H N 1.394 120.523 119.070 0.099 0.000 2.823 118 H HA 0.799 5.355 4.556 0.000 0.000 0.332 118 H C -1.672 173.582 175.328 -0.124 0.000 0.980 118 H CA -0.921 55.123 56.048 -0.008 0.000 1.286 118 H CB 1.073 30.813 29.762 -0.035 0.000 1.541 118 H HN 0.789 nan 8.280 nan 0.000 0.521 119 A N 5.231 127.795 122.820 -0.428 0.000 2.330 119 A HA 0.546 4.866 4.320 0.000 0.000 0.313 119 A C -0.818 176.419 177.584 -0.577 0.000 1.124 119 A CA -0.920 50.800 52.037 -0.529 0.000 0.774 119 A CB 0.730 19.503 19.000 -0.379 0.000 1.198 119 A HN 0.682 nan 8.150 nan 0.000 0.465 120 K N 1.735 121.785 120.400 -0.583 0.000 2.293 120 K HA 0.538 4.858 4.320 0.000 0.000 0.267 120 K C -0.511 175.835 176.600 -0.424 0.000 1.010 120 K CA -0.505 55.505 56.287 -0.460 0.000 0.875 120 K CB 1.800 34.060 32.500 -0.399 0.000 1.106 120 K HN 0.644 nan 8.250 nan 0.000 0.450 121 V N -0.487 119.192 119.914 -0.392 0.000 2.864 121 V HA 0.709 4.829 4.120 0.000 0.000 0.314 121 V C -0.614 175.250 176.094 -0.384 0.000 1.073 121 V CA -0.463 61.548 62.300 -0.482 0.000 0.956 121 V CB 2.084 33.644 31.823 -0.437 0.000 1.023 121 V HN 0.647 nan 8.190 nan 0.000 0.435 122 T N 2.784 117.052 114.554 -0.477 0.000 3.031 122 T HA 0.703 5.053 4.350 0.000 0.000 0.305 122 T C -0.028 174.584 174.700 -0.146 0.000 0.985 122 T CA -0.018 61.947 62.100 -0.224 0.000 1.008 122 T CB 1.191 69.962 68.868 -0.162 0.000 1.005 122 T HN 1.353 nan 8.240 nan 0.000 0.444 123 G N 1.701 110.566 108.800 0.109 0.000 2.372 123 G HA2 0.721 4.681 3.960 0.000 0.000 0.323 123 G HA3 0.721 4.681 3.960 0.000 0.000 0.323 123 G C -0.434 174.656 174.900 0.316 0.000 1.152 123 G CA -0.777 44.577 45.100 0.423 0.000 0.906 123 G HN 0.921 nan 8.290 nan 0.000 0.460 124 V N -0.074 120.000 119.914 0.266 0.000 3.078 124 V HA 0.653 4.773 4.120 0.000 0.000 0.311 124 V C 0.196 176.292 176.094 0.002 0.000 1.138 124 V CA -1.204 61.175 62.300 0.131 0.000 1.007 124 V CB 1.888 33.740 31.823 0.048 0.000 1.045 124 V HN 0.754 nan 8.190 nan 0.000 0.432 125 N N -0.382 118.331 118.700 0.023 0.000 2.714 125 N HA -0.205 4.535 4.740 0.000 0.000 0.250 125 N C -0.577 174.867 175.510 -0.109 0.000 1.117 125 N CA 1.228 54.252 53.050 -0.043 0.000 0.719 125 N CB -1.643 36.796 38.487 -0.081 0.000 1.081 125 N HN 0.778 nan 8.380 nan 0.000 0.557 126 F N 1.474 121.414 119.950 -0.016 0.000 2.504 126 F HA 0.210 4.737 4.527 0.000 0.000 0.369 126 F C -1.313 174.470 175.800 -0.028 0.000 1.082 126 F CA -1.538 56.433 58.000 -0.049 0.000 1.216 126 F CB 0.294 39.230 39.000 -0.106 0.000 1.108 126 F HN -0.141 nan 8.300 nan 0.000 0.554 127 P HA -0.005 nan 4.420 nan 0.000 0.262 127 P C 0.388 177.732 177.300 0.072 0.000 1.182 127 P CA 0.401 63.541 63.100 0.066 0.000 0.761 127 P CB 0.707 32.436 31.700 0.048 0.000 0.795 128 S N 2.141 117.873 115.700 0.053 0.000 2.370 128 S HA -0.182 4.288 4.470 0.000 0.000 0.226 128 S C 1.157 175.775 174.600 0.028 0.000 1.033 128 S CA 1.723 59.948 58.200 0.042 0.000 1.011 128 S CB -0.652 62.568 63.200 0.033 0.000 0.852 128 S HN 0.575 nan 8.310 nan 0.000 0.457 129 N N 0.671 119.386 118.700 0.025 0.000 2.270 129 N HA 0.237 4.977 4.740 0.000 0.000 0.198 129 N C 0.445 175.964 175.510 0.016 0.000 1.117 129 N CA 0.041 53.101 53.050 0.015 0.000 0.845 129 N CB 0.357 38.851 38.487 0.012 0.000 0.980 129 N HN 0.317 nan 8.380 nan 0.000 0.486 130 G N -0.597 108.221 108.800 0.029 0.000 2.606 130 G HA2 0.371 4.331 3.960 0.000 0.000 0.252 130 G HA3 0.371 4.331 3.960 0.000 0.000 0.252 130 G C 1.032 175.938 174.900 0.010 0.000 1.206 130 G CA -0.084 45.034 45.100 0.031 0.000 0.861 130 G HN 0.191 nan 8.290 nan 0.000 0.561 131 A N 0.265 123.085 122.820 0.001 0.000 1.940 131 A HA -0.044 4.276 4.320 0.000 0.000 0.219 131 A C 2.518 180.071 177.584 -0.052 0.000 1.176 131 A CA 1.978 53.998 52.037 -0.028 0.000 0.631 131 A CB -0.525 18.455 19.000 -0.033 0.000 0.814 131 A HN 0.533 nan 8.150 nan 0.000 0.446 132 V N -0.193 119.688 119.914 -0.056 0.000 2.237 132 V HA -0.265 3.855 4.120 0.000 0.000 0.245 132 V C 2.580 178.621 176.094 -0.088 0.000 1.046 132 V CA 2.027 64.254 62.300 -0.120 0.000 1.007 132 V CB -0.615 31.071 31.823 -0.229 0.000 0.638 132 V HN 0.517 nan 8.190 nan 0.000 0.445 133 M N -0.568 119.004 119.600 -0.045 0.000 2.460 133 M HA -0.045 4.435 4.480 0.000 0.000 0.263 133 M C 1.793 178.074 176.300 -0.031 0.000 1.071 133 M CA 1.195 56.481 55.300 -0.022 0.000 1.096 133 M CB -0.946 31.662 32.600 0.014 0.000 1.408 133 M HN 0.355 nan 8.290 nan 0.000 0.463 134 Q N 0.508 120.287 119.800 -0.034 0.000 2.319 134 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 134 Q C -0.034 175.933 176.000 -0.055 0.000 0.896 134 Q CA 0.010 55.790 55.803 -0.039 0.000 0.942 134 Q CB 0.242 28.963 28.738 -0.028 0.000 1.083 134 Q HN 0.454 nan 8.270 nan 0.000 0.510 135 K N 0.892 121.252 120.400 -0.066 0.000 3.257 135 K HA -0.196 4.124 4.320 0.000 0.000 0.270 135 K C -0.215 176.341 176.600 -0.072 0.000 0.984 135 K CA 0.570 56.811 56.287 -0.078 0.000 0.739 135 K CB -1.077 31.370 32.500 -0.088 0.000 1.351 135 K HN 0.184 nan 8.250 nan 0.000 0.463 136 K N 0.676 121.033 120.400 -0.071 0.000 2.699 136 K HA 0.035 4.355 4.320 0.000 0.000 0.210 136 K C 0.383 176.930 176.600 -0.089 0.000 1.076 136 K CA 0.061 56.305 56.287 -0.071 0.000 1.109 136 K CB 0.828 33.293 32.500 -0.058 0.000 0.862 136 K HN 0.390 nan 8.250 nan 0.000 0.470 137 T N -1.807 112.684 114.554 -0.105 0.000 2.943 137 T HA 0.377 4.727 4.350 0.000 0.000 0.284 137 T C 0.246 174.867 174.700 -0.132 0.000 1.015 137 T CA -0.795 61.220 62.100 -0.143 0.000 1.042 137 T CB 1.678 70.432 68.868 -0.191 0.000 1.055 137 T HN -0.007 nan 8.240 nan 0.000 0.500 138 K N 1.163 121.472 120.400 -0.152 0.000 3.278 138 K HA 0.492 4.812 4.320 0.000 0.000 0.200 138 K C 0.333 176.871 176.600 -0.104 0.000 1.107 138 K CA -0.511 55.709 56.287 -0.111 0.000 0.923 138 K CB 0.617 33.061 32.500 -0.093 0.000 0.787 138 K HN 1.228 nan 8.250 nan 0.000 0.481 139 G N 0.932 109.633 108.800 -0.163 0.000 2.730 139 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 139 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 139 G C -1.148 173.653 174.900 -0.165 0.000 1.343 139 G CA -1.061 43.968 45.100 -0.117 0.000 0.826 139 G HN 0.218 nan 8.290 nan 0.000 0.582 140 W N 0.658 122.025 121.300 0.113 0.000 2.381 140 W HA 0.622 5.282 4.660 0.000 0.000 0.329 140 W C 0.747 177.335 176.519 0.115 0.000 1.157 140 W CA -0.624 56.794 57.345 0.122 0.000 1.240 140 W CB 0.928 30.454 29.460 0.111 0.000 1.199 140 W HN 0.515 nan 8.180 nan 0.000 0.579 141 E N 3.016 123.452 120.200 0.394 0.000 2.345 141 E HA 0.246 4.596 4.350 0.000 0.000 0.259 141 E C -1.815 174.912 176.600 0.211 0.000 1.117 141 E CA -1.593 54.954 56.400 0.245 0.000 0.913 141 E CB -0.098 29.700 29.700 0.164 0.000 1.057 141 E HN 0.097 nan 8.360 nan 0.000 0.432 142 P HA 0.117 nan 4.420 nan 0.000 0.275 142 P C -0.414 176.925 177.300 0.066 0.000 1.266 142 P CA -0.216 62.946 63.100 0.103 0.000 0.793 142 P CB 0.790 32.534 31.700 0.073 0.000 1.074 143 N N -1.937 116.793 118.700 0.050 0.000 3.116 143 N HA 0.202 4.942 4.740 0.000 0.000 0.244 143 N C -1.756 173.773 175.510 0.032 0.000 1.485 143 N CA -0.568 52.489 53.050 0.012 0.000 0.884 143 N CB 1.237 39.705 38.487 -0.032 0.000 1.415 143 N HN 0.195 nan 8.380 nan 0.000 0.524 144 T N 0.150 114.708 114.554 0.007 0.000 2.847 144 T HA 0.261 4.611 4.350 0.000 0.000 0.291 144 T C -0.558 174.181 174.700 0.066 0.000 0.998 144 T CA -0.508 61.618 62.100 0.044 0.000 0.967 144 T CB 1.346 70.197 68.868 -0.028 0.000 0.954 144 T HN 0.523 nan 8.240 nan 0.000 0.441 145 E N 3.643 123.910 120.200 0.112 0.000 2.331 145 E HA 0.446 4.796 4.350 0.000 0.000 0.272 145 E C -0.711 175.899 176.600 0.015 0.000 1.036 145 E CA -0.541 55.868 56.400 0.016 0.000 0.864 145 E CB 0.889 30.616 29.700 0.044 0.000 1.035 145 E HN 0.534 nan 8.360 nan 0.000 0.408 146 M N 5.447 125.007 119.600 -0.067 0.000 2.227 146 M HA 0.348 4.828 4.480 0.000 0.000 0.335 146 M C -1.957 174.101 176.300 -0.402 0.000 1.053 146 M CA -0.701 54.431 55.300 -0.281 0.000 0.973 146 M CB 0.602 33.183 32.600 -0.031 0.000 1.623 146 M HN 0.468 nan 8.290 nan 0.000 0.434 147 L N 5.891 126.657 121.223 -0.762 0.000 2.371 147 L HA 0.769 5.109 4.340 0.000 0.000 0.262 147 L C -1.308 175.275 176.870 -0.477 0.000 1.006 147 L CA -0.604 53.852 54.840 -0.640 0.000 0.818 147 L CB 2.150 43.789 42.059 -0.700 0.000 1.354 147 L HN 0.721 nan 8.230 nan 0.000 0.415 148 Y N -0.485 119.681 120.300 -0.223 0.000 2.620 148 Y HA 0.680 5.230 4.550 0.000 0.000 0.331 148 Y C -3.125 172.770 175.900 -0.008 0.000 1.173 148 Y CA -2.378 55.709 58.100 -0.022 0.000 1.076 148 Y CB 1.029 39.599 38.460 0.184 0.000 1.336 148 Y HN 0.345 nan 8.280 nan 0.000 0.459 149 P HA 0.441 nan 4.420 nan 0.000 0.268 149 P C -0.692 176.715 177.300 0.178 0.000 1.205 149 P CA 0.551 63.731 63.100 0.133 0.000 0.771 149 P CB 1.458 33.251 31.700 0.155 0.000 0.858 150 A N 2.048 124.909 122.820 0.068 0.000 2.583 150 A HA 0.410 4.730 4.320 0.000 0.000 0.292 150 A C -0.403 177.201 177.584 0.034 0.000 1.045 150 A CA -0.520 51.564 52.037 0.078 0.000 0.672 150 A CB 0.228 19.271 19.000 0.071 0.000 1.283 150 A HN 0.495 nan 8.150 nan 0.000 0.419 151 D N 0.173 120.601 120.400 0.046 0.000 2.811 151 D HA -0.192 4.448 4.640 0.000 0.000 0.231 151 D C 1.190 177.522 176.300 0.053 0.000 1.157 151 D CA 3.049 57.071 54.000 0.036 0.000 0.716 151 D CB -1.247 39.559 40.800 0.010 0.000 1.077 151 D HN 2.338 nan 8.370 nan 0.000 0.428 152 G N -1.804 107.039 108.800 0.072 0.000 2.179 152 G HA2 -0.161 3.799 3.960 0.000 0.000 0.260 152 G HA3 -0.161 3.799 3.960 0.000 0.000 0.260 152 G C 0.657 175.657 174.900 0.167 0.000 0.977 152 G CA 0.770 45.930 45.100 0.099 0.000 0.641 152 G HN 1.016 nan 8.290 nan 0.000 0.533 153 G N -1.319 107.567 108.800 0.143 0.000 3.137 153 G HA2 0.708 4.668 3.960 0.000 0.000 0.196 153 G HA3 0.708 4.668 3.960 0.000 0.000 0.196 153 G C -1.322 173.564 174.900 -0.024 0.000 1.135 153 G CA -0.012 45.204 45.100 0.194 0.000 0.803 153 G HN 1.103 nan 8.290 nan 0.000 0.619 154 L N 0.729 121.754 121.223 -0.330 0.000 2.349 154 L HA 0.712 5.052 4.340 0.000 0.000 0.278 154 L C 0.072 176.790 176.870 -0.255 0.000 0.996 154 L CA -0.768 53.814 54.840 -0.430 0.000 0.825 154 L CB 1.745 43.212 42.059 -0.987 0.000 1.243 154 L HN 0.540 nan 8.230 nan 0.000 0.412 155 R N 3.087 123.385 120.500 -0.338 0.000 2.368 155 R HA 0.786 5.126 4.340 0.000 0.000 0.302 155 R C -0.574 175.420 176.300 -0.510 0.000 1.002 155 R CA -0.353 55.462 56.100 -0.476 0.000 0.929 155 R CB 1.349 31.254 30.300 -0.658 0.000 1.073 155 R HN 0.880 nan 8.270 nan 0.000 0.464 156 G N 2.569 111.090 108.800 -0.464 0.000 2.524 156 G HA2 0.485 4.445 3.960 0.000 0.000 0.310 156 G HA3 0.485 4.445 3.960 0.000 0.000 0.310 156 G C -1.863 172.740 174.900 -0.495 0.000 1.279 156 G CA -0.409 44.492 45.100 -0.331 0.000 0.974 156 G HN 0.522 nan 8.290 nan 0.000 0.484 157 Y N 0.480 120.642 120.300 -0.229 0.000 2.391 157 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 157 Y C 0.406 176.089 175.900 -0.362 0.000 0.965 157 Y CA -0.465 57.488 58.100 -0.245 0.000 1.067 157 Y CB 2.860 41.232 38.460 -0.146 0.000 1.199 157 Y HN 0.545 nan 8.280 nan 0.000 0.450 158 S N 2.390 117.801 115.700 -0.481 0.000 2.595 158 S HA 0.559 5.029 4.470 0.000 0.000 0.281 158 S C -1.333 172.875 174.600 -0.653 0.000 1.117 158 S CA -1.070 56.671 58.200 -0.765 0.000 0.873 158 S CB 2.238 64.466 63.200 -1.621 0.000 1.108 158 S HN 0.570 nan 8.310 nan 0.000 0.477 159 Q N 1.238 120.785 119.800 -0.422 0.000 2.263 159 Q HA 0.590 4.930 4.340 0.000 0.000 0.266 159 Q C -1.498 174.407 176.000 -0.158 0.000 1.002 159 Q CA -0.129 55.533 55.803 -0.234 0.000 0.790 159 Q CB 2.077 30.738 28.738 -0.129 0.000 1.272 159 Q HN 0.598 nan 8.270 nan 0.000 0.435 160 M N 1.150 120.715 119.600 -0.059 0.000 2.619 160 M HA 0.807 5.287 4.480 0.000 0.000 0.297 160 M C -1.222 175.235 176.300 0.262 0.000 1.229 160 M CA -0.924 54.430 55.300 0.089 0.000 0.860 160 M CB 2.429 35.051 32.600 0.036 0.000 1.741 160 M HN 0.623 nan 8.290 nan 0.000 0.462 161 A N 2.173 125.192 122.820 0.333 0.000 2.330 161 A HA 0.773 5.093 4.320 0.000 0.000 0.313 161 A C -1.579 176.239 177.584 0.391 0.000 1.124 161 A CA -0.574 51.642 52.037 0.298 0.000 0.774 161 A CB 0.984 20.014 19.000 0.050 0.000 1.198 161 A HN 0.705 nan 8.150 nan 0.000 0.465 162 L N 3.001 124.341 121.223 0.193 0.000 2.282 162 L HA 0.356 4.696 4.340 0.000 0.000 0.288 162 L C -0.238 176.622 176.870 -0.017 0.000 1.033 162 L CA -0.366 54.340 54.840 -0.224 0.000 0.807 162 L CB 0.810 42.491 42.059 -0.631 0.000 1.209 162 L HN 0.689 nan 8.230 nan 0.000 0.423 163 N N 3.842 122.509 118.700 -0.055 0.000 2.492 163 N HA 0.309 5.049 4.740 0.000 0.000 0.262 163 N C -0.587 174.814 175.510 -0.181 0.000 1.202 163 N CA 0.114 53.086 53.050 -0.130 0.000 0.926 163 N CB 1.520 39.949 38.487 -0.097 0.000 1.078 163 N HN 0.516 nan 8.380 nan 0.000 0.454 164 V N -1.075 118.712 119.914 -0.211 0.000 3.001 164 V HA 0.425 4.545 4.120 0.000 0.000 0.314 164 V C -0.267 175.739 176.094 -0.147 0.000 1.099 164 V CA -1.218 60.992 62.300 -0.151 0.000 0.989 164 V CB 1.847 33.607 31.823 -0.106 0.000 1.040 164 V HN 0.342 nan 8.190 nan 0.000 0.434 165 D N 1.760 122.096 120.400 -0.107 0.000 2.533 165 D HA 0.440 5.080 4.640 0.000 0.000 0.236 165 D C 1.210 177.456 176.300 -0.089 0.000 1.137 165 D CA 2.180 56.126 54.000 -0.090 0.000 0.867 165 D CB 0.865 41.624 40.800 -0.068 0.000 1.170 165 D HN 1.495 nan 8.370 nan 0.000 0.474 166 G N 1.176 109.924 108.800 -0.087 0.000 2.218 166 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 166 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 166 G C 0.980 175.821 174.900 -0.099 0.000 0.994 166 G CA 0.202 45.256 45.100 -0.078 0.000 0.637 166 G HN 1.349 nan 8.290 nan 0.000 0.505 167 G N -0.959 107.750 108.800 -0.152 0.000 2.176 167 G HA2 0.261 4.221 3.960 0.000 0.000 0.232 167 G HA3 0.261 4.221 3.960 0.000 0.000 0.232 167 G C 1.371 176.074 174.900 -0.329 0.000 0.986 167 G CA 0.990 45.970 45.100 -0.200 0.000 0.643 167 G HN 2.016 nan 8.290 nan 0.000 0.522 168 G N -1.058 107.559 108.800 -0.304 0.000 2.531 168 G HA2 0.669 4.629 3.960 0.000 0.000 0.281 168 G HA3 0.669 4.629 3.960 0.000 0.000 0.281 168 G C -0.717 173.839 174.900 -0.572 0.000 1.382 168 G CA -0.903 44.013 45.100 -0.307 0.000 1.045 168 G HN 0.416 nan 8.290 nan 0.000 0.533 169 Y N -1.915 118.391 120.300 0.011 0.000 2.524 169 Y HA 0.534 5.084 4.550 0.000 0.000 0.347 169 Y C -0.578 175.343 175.900 0.035 0.000 1.005 169 Y CA -0.851 57.259 58.100 0.017 0.000 1.025 169 Y CB 2.529 41.008 38.460 0.033 0.000 1.275 169 Y HN 0.435 nan 8.280 nan 0.000 0.460 170 L N 3.062 124.409 121.223 0.206 0.000 2.325 170 L HA 0.689 5.029 4.340 0.000 0.000 0.281 170 L C -0.297 176.716 176.870 0.238 0.000 1.004 170 L CA -0.417 54.538 54.840 0.191 0.000 0.823 170 L CB 1.137 43.295 42.059 0.166 0.000 1.236 170 L HN 0.659 nan 8.230 nan 0.000 0.415 171 S N 4.077 119.901 115.700 0.205 0.000 2.687 171 S HA 0.895 5.365 4.470 0.000 0.000 0.283 171 S C -0.098 174.569 174.600 0.111 0.000 1.170 171 S CA -0.177 58.122 58.200 0.166 0.000 1.008 171 S CB 1.396 64.655 63.200 0.100 0.000 1.026 171 S HN 1.148 nan 8.310 nan 0.000 0.541 172 C N -0.202 119.115 119.300 0.029 0.000 3.311 172 C HA 0.957 5.417 4.460 0.000 0.000 0.325 172 C C -0.605 174.348 174.990 -0.062 0.000 1.352 172 C CA -0.252 58.680 59.018 -0.144 0.000 1.308 172 C CB 0.824 28.180 27.740 -0.641 0.000 1.619 172 C HN 1.434 nan 8.230 nan 0.000 0.469 173 S N 0.412 116.089 115.700 -0.039 0.000 2.579 173 S HA 0.963 5.433 4.470 0.000 0.000 0.272 173 S C -1.049 173.612 174.600 0.101 0.000 1.141 173 S CA -0.556 57.611 58.200 -0.055 0.000 0.843 173 S CB 1.605 64.773 63.200 -0.053 0.000 1.122 173 S HN 2.143 nan 8.310 nan 0.000 0.468 174 F N -1.270 118.650 119.950 -0.050 0.000 2.686 174 F HA 0.827 5.354 4.527 0.000 0.000 0.311 174 F C -0.857 174.921 175.800 -0.038 0.000 1.128 174 F CA -0.916 57.056 58.000 -0.046 0.000 0.946 174 F CB 1.429 40.379 39.000 -0.083 0.000 1.336 174 F HN 0.791 nan 8.300 nan 0.000 0.457 175 E N 0.937 121.232 120.200 0.158 0.000 2.234 175 E HA 0.615 4.965 4.350 0.000 0.000 0.266 175 E C -1.620 174.912 176.600 -0.112 0.000 0.877 175 E CA -0.665 55.670 56.400 -0.110 0.000 0.758 175 E CB 2.181 31.797 29.700 -0.139 0.000 1.170 175 E HN 0.804 nan 8.360 nan 0.000 0.415 176 T N 2.397 116.789 114.554 -0.270 0.000 2.887 176 T HA 0.444 4.794 4.350 0.000 0.000 0.288 176 T C -0.773 173.620 174.700 -0.512 0.000 1.021 176 T CA -0.634 61.248 62.100 -0.364 0.000 1.000 176 T CB 1.802 70.339 68.868 -0.551 0.000 1.034 176 T HN 0.320 nan 8.240 nan 0.000 0.467 177 T N 2.781 117.073 114.554 -0.437 0.000 2.847 177 T HA 0.447 4.797 4.350 0.000 0.000 0.291 177 T C -1.237 173.306 174.700 -0.262 0.000 0.998 177 T CA -0.491 61.416 62.100 -0.321 0.000 0.967 177 T CB 0.169 68.942 68.868 -0.160 0.000 0.954 177 T HN 0.405 nan 8.240 nan 0.000 0.441 178 Y N 2.673 122.957 120.300 -0.027 0.000 2.341 178 Y HA 0.534 5.084 4.550 0.000 0.000 0.340 178 Y C 0.989 176.975 175.900 0.143 0.000 0.997 178 Y CA -0.965 57.201 58.100 0.111 0.000 1.149 178 Y CB 0.898 39.315 38.460 -0.072 0.000 1.171 178 Y HN 0.300 nan 8.280 nan 0.000 0.494 179 R N 1.623 122.415 120.500 0.487 0.000 2.480 179 R HA 0.474 4.814 4.340 0.000 0.000 0.306 179 R C -0.535 176.023 176.300 0.431 0.000 0.958 179 R CA -0.812 55.550 56.100 0.436 0.000 0.861 179 R CB 2.060 32.505 30.300 0.243 0.000 1.171 179 R HN 0.593 nan 8.270 nan 0.000 0.445 180 S N 1.247 117.113 115.700 0.276 0.000 2.584 180 S HA 0.134 4.604 4.470 0.000 0.000 0.273 180 S C 0.662 175.268 174.600 0.011 0.000 1.311 180 S CA -0.507 57.635 58.200 -0.097 0.000 1.034 180 S CB 0.762 63.531 63.200 -0.719 0.000 0.939 180 S HN 0.576 nan 8.310 nan 0.000 0.513 181 K N 1.842 122.223 120.400 -0.031 0.000 2.458 181 K HA 0.116 4.436 4.320 0.000 0.000 0.194 181 K C 0.367 176.963 176.600 -0.007 0.000 1.024 181 K CA 0.135 56.420 56.287 -0.004 0.000 1.108 181 K CB 0.155 32.643 32.500 -0.020 0.000 0.846 181 K HN 0.427 nan 8.250 nan 0.000 0.518 182 K N 1.032 121.417 120.400 -0.026 0.000 2.118 182 K HA 0.160 4.480 4.320 0.000 0.000 0.254 182 K C -0.640 176.068 176.600 0.180 0.000 0.961 182 K CA -0.454 55.861 56.287 0.046 0.000 0.876 182 K CB 1.286 33.780 32.500 -0.011 0.000 1.077 182 K HN -0.222 nan 8.250 nan 0.000 0.440 183 T N 2.163 116.800 114.554 0.139 0.000 2.930 183 T HA -0.008 4.342 4.350 0.000 0.000 0.306 183 T C 1.569 176.293 174.700 0.041 0.000 1.045 183 T CA -0.577 61.577 62.100 0.089 0.000 1.134 183 T CB 1.012 69.898 68.868 0.030 0.000 0.961 183 T HN 0.440 nan 8.240 nan 0.000 0.545 184 V N 2.680 122.553 119.914 -0.068 0.000 2.453 184 V HA -0.216 3.904 4.120 0.000 0.000 0.252 184 V C 2.249 178.019 176.094 -0.540 0.000 1.068 184 V CA 2.186 64.253 62.300 -0.388 0.000 1.070 184 V CB -0.944 30.767 31.823 -0.187 0.000 0.664 184 V HN 0.963 nan 8.190 nan 0.000 0.461 185 E N -0.064 119.980 120.200 -0.260 0.000 2.502 185 E HA -0.026 4.324 4.350 0.000 0.000 0.194 185 E C 1.208 177.713 176.600 -0.158 0.000 1.062 185 E CA 0.381 56.660 56.400 -0.202 0.000 0.867 185 E CB -0.451 29.185 29.700 -0.105 0.000 0.888 185 E HN 0.504 nan 8.360 nan 0.000 0.510 186 N N 0.407 119.026 118.700 -0.135 0.000 2.251 186 N HA 0.196 4.936 4.740 0.000 0.000 0.217 186 N C -0.993 174.590 175.510 0.122 0.000 1.124 186 N CA 0.037 53.093 53.050 0.009 0.000 0.843 186 N CB 0.214 38.747 38.487 0.076 0.000 1.024 186 N HN 0.298 nan 8.380 nan 0.000 0.501 187 F N -1.838 118.069 119.950 -0.072 0.000 2.770 187 F HA 0.426 4.953 4.527 0.000 0.000 0.313 187 F C -0.885 174.872 175.800 -0.072 0.000 1.154 187 F CA -1.428 56.516 58.000 -0.094 0.000 0.923 187 F CB 1.046 39.945 39.000 -0.170 0.000 1.301 187 F HN -0.416 nan 8.300 nan 0.000 0.449 188 K N 2.402 122.899 120.400 0.162 0.000 2.258 188 K HA 0.503 4.823 4.320 0.000 0.000 0.284 188 K C -0.815 175.896 176.600 0.186 0.000 1.051 188 K CA -0.745 55.583 56.287 0.068 0.000 0.923 188 K CB 1.114 33.647 32.500 0.056 0.000 1.046 188 K HN 0.817 nan 8.250 nan 0.000 0.474 189 M N 7.787 127.435 119.600 0.080 0.000 2.162 189 M HA 0.256 4.736 4.480 0.000 0.000 0.356 189 M C -2.188 174.200 176.300 0.147 0.000 1.303 189 M CA -2.046 53.370 55.300 0.194 0.000 1.116 189 M CB 0.762 33.423 32.600 0.101 0.000 1.632 189 M HN 0.443 nan 8.290 nan 0.000 0.469 190 P HA 0.326 nan 4.420 nan 0.000 0.274 190 P C -0.325 177.060 177.300 0.142 0.000 1.246 190 P CA -0.349 62.793 63.100 0.069 0.000 0.795 190 P CB 0.634 32.292 31.700 -0.070 0.000 1.006 191 G N -0.027 108.877 108.800 0.173 0.000 2.606 191 G HA2 0.343 4.303 3.960 0.000 0.000 0.262 191 G HA3 0.343 4.303 3.960 0.000 0.000 0.262 191 G C -1.017 174.109 174.900 0.377 0.000 1.394 191 G CA -0.810 44.445 45.100 0.257 0.000 1.044 191 G HN 0.468 nan 8.290 nan 0.000 0.553 192 F N 2.408 122.489 119.950 0.218 0.000 2.578 192 F HA 0.360 4.887 4.527 0.000 0.000 0.376 192 F C 0.764 176.664 175.800 0.167 0.000 1.085 192 F CA 0.315 58.406 58.000 0.153 0.000 1.260 192 F CB 0.252 39.286 39.000 0.056 0.000 1.095 192 F HN 0.681 nan 8.300 nan 0.000 0.573 193 H N 3.562 122.168 119.070 -0.774 0.000 2.902 193 H HA 0.423 4.979 4.556 0.000 0.000 0.297 193 H C -1.976 172.760 175.328 -0.987 0.000 1.406 193 H CA -1.248 54.386 56.048 -0.691 0.000 1.134 193 H CB 0.595 30.075 29.762 -0.469 0.000 1.833 193 H HN 0.495 nan 8.280 nan 0.000 0.527 194 F N -0.575 119.176 119.950 -0.333 0.000 2.598 194 F HA 0.629 5.156 4.527 0.000 0.000 0.327 194 F C -0.287 175.382 175.800 -0.217 0.000 1.057 194 F CA -1.041 56.776 58.000 -0.306 0.000 0.957 194 F CB 2.418 41.320 39.000 -0.163 0.000 1.278 194 F HN 0.299 nan 8.300 nan 0.000 0.484 195 V N 1.259 121.181 119.914 0.013 0.000 2.524 195 V HA 0.283 4.404 4.120 0.000 0.000 0.297 195 V C -1.234 174.773 176.094 -0.144 0.000 1.035 195 V CA -0.883 61.332 62.300 -0.142 0.000 0.867 195 V CB 1.611 33.304 31.823 -0.217 0.000 1.004 195 V HN 0.578 nan 8.190 nan 0.000 0.426 196 D N 3.381 123.653 120.400 -0.213 0.000 2.304 196 D HA 0.414 5.054 4.640 0.000 0.000 0.250 196 D C -0.240 175.888 176.300 -0.287 0.000 1.107 196 D CA 0.154 54.058 54.000 -0.159 0.000 0.885 196 D CB 0.690 41.392 40.800 -0.164 0.000 1.192 196 D HN 0.527 nan 8.370 nan 0.000 0.436 197 H N 1.515 120.528 119.070 -0.094 0.000 2.637 197 H HA 0.479 5.035 4.556 0.000 0.000 0.363 197 H C -0.318 174.989 175.328 -0.034 0.000 1.131 197 H CA -0.681 55.322 56.048 -0.075 0.000 1.183 197 H CB 2.487 32.208 29.762 -0.069 0.000 1.637 197 H HN 0.206 nan 8.280 nan 0.000 0.531 198 R N 3.090 123.664 120.500 0.124 0.000 2.575 198 R HA 0.168 4.508 4.340 0.000 0.000 0.292 198 R C -1.697 174.695 176.300 0.154 0.000 1.246 198 R CA -0.639 55.541 56.100 0.133 0.000 0.973 198 R CB 0.866 31.244 30.300 0.129 0.000 1.187 198 R HN 0.312 nan 8.270 nan 0.000 0.478 199 L N 4.288 125.604 121.223 0.156 0.000 2.265 199 L HA 0.510 4.850 4.340 0.000 0.000 0.289 199 L C -0.880 176.115 176.870 0.209 0.000 1.033 199 L CA 0.091 55.024 54.840 0.156 0.000 0.814 199 L CB 1.362 43.489 42.059 0.114 0.000 1.203 199 L HN 0.758 nan 8.230 nan 0.000 0.423 200 E N 3.972 124.290 120.200 0.197 0.000 2.248 200 E HA 0.395 4.745 4.350 0.000 0.000 0.267 200 E C -1.027 175.663 176.600 0.150 0.000 0.877 200 E CA -0.893 55.617 56.400 0.183 0.000 0.759 200 E CB 2.766 32.569 29.700 0.171 0.000 1.182 200 E HN 0.410 nan 8.360 nan 0.000 0.418 201 R N 2.744 123.313 120.500 0.114 0.000 2.390 201 R HA 0.229 4.569 4.340 0.000 0.000 0.291 201 R C 0.378 176.692 176.300 0.022 0.000 1.070 201 R CA 0.140 56.272 56.100 0.054 0.000 1.014 201 R CB 0.424 30.742 30.300 0.030 0.000 1.007 201 R HN 0.615 nan 8.270 nan 0.000 0.466 202 L N 1.724 122.941 121.223 -0.010 0.000 2.362 202 L HA 0.306 4.646 4.340 0.000 0.000 0.204 202 L C 0.266 177.114 176.870 -0.037 0.000 1.060 202 L CA 0.376 55.204 54.840 -0.020 0.000 0.827 202 L CB 0.082 42.128 42.059 -0.022 0.000 1.027 202 L HN 0.575 nan 8.230 nan 0.000 0.474 203 E N 0.189 120.348 120.200 -0.068 0.000 2.446 203 E HA 0.476 4.826 4.350 0.000 0.000 0.276 203 E C -1.293 175.238 176.600 -0.116 0.000 0.969 203 E CA -0.456 55.909 56.400 -0.059 0.000 0.800 203 E CB 2.698 32.392 29.700 -0.010 0.000 1.341 203 E HN 0.179 nan 8.360 nan 0.000 0.460 204 E N -0.957 119.203 120.200 -0.067 0.000 2.388 204 E HA 0.616 4.966 4.350 0.000 0.000 0.281 204 E C -1.392 175.203 176.600 -0.007 0.000 1.046 204 E CA -0.812 55.530 56.400 -0.097 0.000 0.825 204 E CB 1.579 31.188 29.700 -0.153 0.000 1.243 204 E HN 0.452 nan 8.360 nan 0.000 0.438 205 S N 1.226 116.938 115.700 0.020 0.000 2.567 205 S HA 0.417 4.887 4.470 0.000 0.000 0.270 205 S C -1.021 173.587 174.600 0.013 0.000 1.152 205 S CA -0.466 57.751 58.200 0.029 0.000 0.835 205 S CB 1.282 64.519 63.200 0.062 0.000 1.115 205 S HN 0.684 nan 8.310 nan 0.000 0.459 206 D N 1.600 121.995 120.400 -0.008 0.000 2.746 206 D HA -0.127 4.513 4.640 0.000 0.000 0.241 206 D C -0.608 175.674 176.300 -0.029 0.000 1.140 206 D CA 1.422 55.413 54.000 -0.015 0.000 0.707 206 D CB -1.257 39.541 40.800 -0.003 0.000 1.034 206 D HN 0.899 nan 8.370 nan 0.000 0.423 207 K N -0.144 120.228 120.400 -0.047 0.000 3.244 207 K HA -0.255 4.065 4.320 0.000 0.000 0.270 207 K C 0.302 176.848 176.600 -0.090 0.000 1.016 207 K CA 1.084 57.330 56.287 -0.068 0.000 0.754 207 K CB -1.198 31.263 32.500 -0.066 0.000 1.326 207 K HN 0.590 nan 8.250 nan 0.000 0.465 208 E N -2.040 118.094 120.200 -0.110 0.000 2.883 208 E HA -0.300 4.050 4.350 0.000 0.000 0.271 208 E C 0.627 177.126 176.600 -0.169 0.000 1.049 208 E CA 1.268 57.554 56.400 -0.190 0.000 0.817 208 E CB -0.969 28.625 29.700 -0.176 0.000 1.407 208 E HN 0.561 nan 8.360 nan 0.000 0.434 209 M N -0.538 119.025 119.600 -0.061 0.000 2.562 209 M HA 0.069 4.549 4.480 0.000 0.000 0.257 209 M C 0.341 176.685 176.300 0.073 0.000 1.099 209 M CA 0.723 56.032 55.300 0.014 0.000 1.099 209 M CB 0.331 32.956 32.600 0.041 0.000 1.427 209 M HN 0.138 nan 8.290 nan 0.000 0.489 210 F N 0.257 120.103 119.950 -0.172 0.000 2.557 210 F HA 0.555 5.082 4.527 0.000 0.000 0.316 210 F C -1.394 174.234 175.800 -0.287 0.000 1.141 210 F CA -1.173 56.718 58.000 -0.181 0.000 0.922 210 F CB 1.171 40.102 39.000 -0.116 0.000 1.194 210 F HN -0.429 nan 8.300 nan 0.000 0.443 211 V N 5.814 125.132 119.914 -0.993 0.000 2.888 211 V HA 0.590 4.710 4.120 0.000 0.000 0.309 211 V C -1.234 174.366 176.094 -0.823 0.000 1.114 211 V CA -0.918 60.866 62.300 -0.860 0.000 0.940 211 V CB 2.149 33.292 31.823 -1.134 0.000 1.021 211 V HN 0.538 nan 8.190 nan 0.000 0.426 212 V N 4.224 123.828 119.914 -0.516 0.000 2.407 212 V HA 0.502 4.622 4.120 0.000 0.000 0.291 212 V C -0.332 175.660 176.094 -0.169 0.000 1.018 212 V CA -0.476 61.624 62.300 -0.332 0.000 0.842 212 V CB 1.518 33.217 31.823 -0.207 0.000 0.996 212 V HN 0.938 nan 8.190 nan 0.000 0.426 213 Q N 2.349 122.083 119.800 -0.110 0.000 2.301 213 Q HA 0.656 4.996 4.340 0.000 0.000 0.267 213 Q C -1.273 174.768 176.000 0.067 0.000 1.035 213 Q CA -0.860 54.946 55.803 0.005 0.000 0.856 213 Q CB 2.928 31.689 28.738 0.038 0.000 1.337 213 Q HN 0.832 nan 8.270 nan 0.000 0.450 214 H N 0.192 119.267 119.070 0.008 0.000 2.806 214 H HA 0.424 4.980 4.556 0.000 0.000 0.367 214 H C -1.784 173.573 175.328 0.048 0.000 1.136 214 H CA -0.452 55.601 56.048 0.008 0.000 1.178 214 H CB 1.736 31.501 29.762 0.005 0.000 1.718 214 H HN 0.628 nan 8.280 nan 0.000 0.540 215 E N 3.261 123.140 120.200 -0.535 0.000 2.331 215 E HA 0.231 4.581 4.350 0.000 0.000 0.275 215 E C -1.737 174.721 176.600 -0.235 0.000 0.895 215 E CA -0.852 55.416 56.400 -0.220 0.000 0.753 215 E CB 1.623 31.285 29.700 -0.064 0.000 1.216 215 E HN 0.778 nan 8.360 nan 0.000 0.434 216 H N 1.941 120.942 119.070 -0.114 0.000 2.547 216 H HA 0.741 5.297 4.556 0.000 0.000 0.342 216 H C -1.749 173.537 175.328 -0.069 0.000 1.048 216 H CA -0.750 55.264 56.048 -0.056 0.000 1.204 216 H CB 1.567 31.352 29.762 0.038 0.000 1.493 216 H HN 0.523 nan 8.280 nan 0.000 0.511 217 A N 4.789 127.619 122.820 0.018 0.000 2.427 217 A HA 0.562 4.882 4.320 0.000 0.000 0.298 217 A C -1.569 175.861 177.584 -0.256 0.000 1.036 217 A CA -0.543 51.331 52.037 -0.271 0.000 0.701 217 A CB 1.623 20.420 19.000 -0.339 0.000 1.250 217 A HN 0.422 nan 8.150 nan 0.000 0.412 218 V N 1.490 121.190 119.914 -0.356 0.000 2.623 218 V HA 0.691 4.811 4.120 0.000 0.000 0.304 218 V C 0.428 176.340 176.094 -0.302 0.000 1.054 218 V CA -0.408 61.724 62.300 -0.280 0.000 0.882 218 V CB 1.515 33.203 31.823 -0.224 0.000 1.002 218 V HN 1.388 nan 8.190 nan 0.000 0.424 219 A N 5.049 127.640 122.820 -0.381 0.000 2.327 219 A HA 0.932 5.252 4.320 0.000 0.000 0.283 219 A C -0.126 177.318 177.584 -0.233 0.000 1.127 219 A CA -0.188 51.652 52.037 -0.327 0.000 0.810 219 A CB 0.738 19.386 19.000 -0.587 0.000 1.066 219 A HN 1.009 nan 8.150 nan 0.000 0.492 220 K N 0.717 121.018 120.400 -0.164 0.000 2.670 220 K HA 0.663 4.983 4.320 0.000 0.000 0.289 220 K C -1.201 175.299 176.600 -0.166 0.000 1.045 220 K CA -0.652 55.524 56.287 -0.184 0.000 0.834 220 K CB 0.114 32.590 32.500 -0.040 0.000 1.531 220 K HN 0.314 nan 8.250 nan 0.000 0.376 221 F N -0.384 119.689 119.950 0.205 0.000 2.457 221 F HA 0.503 5.030 4.527 0.000 0.000 0.330 221 F C 0.717 176.658 175.800 0.235 0.000 1.069 221 F CA -0.863 57.320 58.000 0.306 0.000 1.009 221 F CB 1.296 40.425 39.000 0.215 0.000 1.276 221 F HN 0.552 nan 8.300 nan 0.000 0.492 222 C N 2.398 121.983 119.300 0.474 0.000 2.611 222 C HA -0.047 4.413 4.460 0.000 0.000 0.416 222 C C 1.635 176.677 174.990 0.086 0.000 1.366 222 C CA -0.382 58.696 59.018 0.101 0.000 1.761 222 C CB -0.607 27.215 27.740 0.136 0.000 2.619 222 C HN 0.817 nan 8.230 nan 0.000 0.606 223 D N 2.496 122.889 120.400 -0.011 0.000 2.182 223 D HA -0.066 4.574 4.640 0.000 0.000 0.201 223 D C 0.675 176.988 176.300 0.021 0.000 0.986 223 D CA 1.194 55.198 54.000 0.007 0.000 0.847 223 D CB -0.191 40.592 40.800 -0.029 0.000 0.942 223 D HN 0.627 nan 8.370 nan 0.000 0.467 224 L N 2.203 123.435 121.223 0.014 0.000 2.361 224 L HA 0.199 4.539 4.340 0.000 0.000 0.278 224 L C -1.472 175.419 176.870 0.036 0.000 1.113 224 L CA -1.664 53.187 54.840 0.018 0.000 0.849 224 L CB 0.050 42.114 42.059 0.009 0.000 1.155 224 L HN -0.146 nan 8.230 nan 0.000 0.452 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.112 63.100 0.021 0.000 0.800 225 P CB 0.000 31.707 31.700 0.011 0.000 0.726