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 2e7l_1_E DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRRGLGEP RYISVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.762 174.900 -0.231 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 2 P HA 0.432 nan 4.420 nan 0.000 0.274 2 P C -1.060 175.904 177.300 -0.561 0.000 1.231 2 P CA 0.083 63.031 63.100 -0.253 0.000 0.790 2 P CB 1.158 32.778 31.700 -0.133 0.000 0.951 3 H N -1.096 117.972 119.070 -0.003 0.000 2.990 3 H HA 0.513 5.070 4.556 0.001 0.000 0.343 3 H C -0.345 174.976 175.328 -0.011 0.000 1.270 3 H CA -0.463 55.572 56.048 -0.021 0.000 1.118 3 H CB 2.064 31.792 29.762 -0.058 0.000 1.861 3 H HN 0.555 nan 8.280 nan 0.000 0.544 4 S N 0.520 116.300 115.700 0.134 0.000 2.588 4 S HA 0.676 5.147 4.470 0.001 0.000 0.275 4 S C -0.803 173.835 174.600 0.064 0.000 1.130 4 S CA -0.935 57.316 58.200 0.085 0.000 0.855 4 S CB 2.877 66.114 63.200 0.061 0.000 1.116 4 S HN 0.589 nan 8.310 nan 0.000 0.472 5 M N 1.849 121.492 119.600 0.072 0.000 2.326 5 M HA 0.621 5.101 4.480 0.001 0.000 0.292 5 M C -1.727 174.594 176.300 0.034 0.000 1.081 5 M CA -0.329 55.007 55.300 0.060 0.000 0.919 5 M CB 1.681 34.363 32.600 0.137 0.000 1.634 5 M HN 0.794 nan 8.290 nan 0.000 0.451 6 R N 3.441 123.915 120.500 -0.043 0.000 2.673 6 R HA 0.473 4.813 4.340 0.001 0.000 0.281 6 R C -2.125 174.007 176.300 -0.280 0.000 0.991 6 R CA -0.588 55.448 56.100 -0.107 0.000 0.896 6 R CB 2.094 32.386 30.300 -0.013 0.000 1.201 6 R HN 0.726 nan 8.270 nan 0.000 0.457 7 Y N 1.254 121.400 120.300 -0.257 0.000 2.393 7 Y HA 0.499 5.049 4.550 0.001 0.000 0.341 7 Y C -0.280 175.440 175.900 -0.300 0.000 0.988 7 Y CA -0.594 57.347 58.100 -0.266 0.000 1.078 7 Y CB 1.743 39.791 38.460 -0.687 0.000 1.203 7 Y HN 0.387 nan 8.280 nan 0.000 0.453 8 F N 1.853 121.859 119.950 0.093 0.000 2.477 8 F HA 0.445 4.972 4.527 0.001 0.000 0.335 8 F C -0.437 175.396 175.800 0.055 0.000 1.130 8 F CA -0.810 57.235 58.000 0.075 0.000 0.948 8 F CB 1.615 40.678 39.000 0.106 0.000 1.154 8 F HN 0.390 nan 8.300 nan 0.000 0.439 9 E N 2.026 122.344 120.200 0.196 0.000 2.224 9 E HA 0.529 4.879 4.350 0.001 0.000 0.265 9 E C -0.967 175.615 176.600 -0.030 0.000 0.878 9 E CA -0.879 55.538 56.400 0.029 0.000 0.759 9 E CB 2.363 32.215 29.700 0.254 0.000 1.164 9 E HN 0.566 nan 8.360 nan 0.000 0.414 10 T N -1.061 113.334 114.554 -0.265 0.000 2.906 10 T HA 0.825 5.175 4.350 0.001 0.000 0.295 10 T C -0.724 173.790 174.700 -0.311 0.000 1.061 10 T CA -1.008 60.998 62.100 -0.158 0.000 1.000 10 T CB 1.922 70.782 68.868 -0.012 0.000 1.103 10 T HN 0.443 nan 8.240 nan 0.000 0.486 11 A N 1.565 124.320 122.820 -0.108 0.000 2.398 11 A HA 0.734 5.055 4.320 0.001 0.000 0.301 11 A C -1.016 176.645 177.584 0.129 0.000 1.041 11 A CA -0.784 51.266 52.037 0.022 0.000 0.711 11 A CB 1.710 20.790 19.000 0.134 0.000 1.240 11 A HN 0.912 nan 8.150 nan 0.000 0.420 12 V N 2.665 122.635 119.914 0.093 0.000 2.409 12 V HA 0.510 4.630 4.120 0.001 0.000 0.291 12 V C 0.549 176.701 176.094 0.096 0.000 1.020 12 V CA -0.408 61.942 62.300 0.085 0.000 0.848 12 V CB 1.653 33.496 31.823 0.034 0.000 0.990 12 V HN 1.071 nan 8.190 nan 0.000 0.430 13 S N 5.126 120.896 115.700 0.117 0.000 2.565 13 S HA 0.496 4.966 4.470 0.001 0.000 0.276 13 S C 0.034 174.676 174.600 0.069 0.000 1.326 13 S CA -0.726 57.539 58.200 0.108 0.000 1.045 13 S CB 0.758 64.044 63.200 0.143 0.000 0.918 13 S HN 0.689 nan 8.310 nan 0.000 0.505 14 R N 1.477 122.011 120.500 0.057 0.000 2.860 14 R HA 0.180 4.520 4.340 0.001 0.000 0.282 14 R C -0.761 175.560 176.300 0.035 0.000 1.408 14 R CA -0.714 55.408 56.100 0.035 0.000 1.636 14 R CB 0.373 30.689 30.300 0.027 0.000 1.187 14 R HN 0.746 nan 8.270 nan 0.000 0.611 15 R N 0.303 120.828 120.500 0.042 0.000 2.870 15 R HA -0.093 4.248 4.340 0.001 0.000 0.283 15 R C 0.835 177.150 176.300 0.026 0.000 0.805 15 R CA 0.930 57.054 56.100 0.040 0.000 1.110 15 R CB -0.983 29.343 30.300 0.042 0.000 0.900 15 R HN 0.586 nan 8.270 nan 0.000 0.406 16 G N 2.398 111.212 108.800 0.024 0.000 2.361 16 G HA2 -0.281 3.679 3.960 0.001 0.000 0.294 16 G HA3 -0.281 3.679 3.960 0.001 0.000 0.294 16 G C 0.160 175.068 174.900 0.013 0.000 1.004 16 G CA 0.707 45.817 45.100 0.017 0.000 0.870 16 G HN 0.644 nan 8.290 nan 0.000 0.510 17 L N -0.946 120.286 121.223 0.015 0.000 3.429 17 L HA 0.540 4.880 4.340 0.001 0.000 0.311 17 L C 1.206 178.084 176.870 0.013 0.000 1.274 17 L CA 0.148 54.995 54.840 0.011 0.000 1.037 17 L CB 0.257 42.321 42.059 0.009 0.000 1.433 17 L HN 1.025 nan 8.230 nan 0.000 0.614 18 G N 0.042 108.853 108.800 0.017 0.000 2.422 18 G HA2 -0.106 3.855 3.960 0.001 0.000 0.607 18 G HA3 -0.106 3.855 3.960 0.001 0.000 0.607 18 G C -0.947 173.970 174.900 0.030 0.000 1.270 18 G CA -0.939 44.173 45.100 0.020 0.000 0.992 18 G HN -0.047 nan 8.290 nan 0.000 0.499 19 E N 0.699 120.920 120.200 0.035 0.000 2.374 19 E HA 0.442 4.793 4.350 0.001 0.000 0.260 19 E C -2.034 174.604 176.600 0.063 0.000 1.101 19 E CA -1.283 55.146 56.400 0.049 0.000 0.907 19 E CB 0.224 29.954 29.700 0.050 0.000 1.014 19 E HN 0.279 nan 8.360 nan 0.000 0.427 20 P HA 0.008 nan 4.420 nan 0.000 0.267 20 P C -0.202 177.164 177.300 0.110 0.000 1.200 20 P CA 0.020 63.183 63.100 0.105 0.000 0.772 20 P CB 0.391 32.181 31.700 0.149 0.000 0.855 21 R N 2.859 123.409 120.500 0.085 0.000 2.316 21 R HA 0.199 4.540 4.340 0.001 0.000 0.314 21 R C -1.447 174.912 176.300 0.098 0.000 1.069 21 R CA -0.168 55.972 56.100 0.068 0.000 0.959 21 R CB -0.919 29.391 30.300 0.017 0.000 0.987 21 R HN 0.483 nan 8.270 nan 0.000 0.446 22 Y N 5.722 126.022 120.300 0.000 0.000 2.328 22 Y HA 0.534 5.084 4.550 0.001 0.000 0.337 22 Y C -1.034 174.879 175.900 0.021 0.000 0.966 22 Y CA -0.958 57.129 58.100 -0.023 0.000 1.136 22 Y CB 0.868 39.349 38.460 0.034 0.000 1.170 22 Y HN 0.566 nan 8.280 nan 0.000 0.470 23 I N 5.087 125.263 120.570 -0.657 0.000 2.474 23 I HA 0.447 4.617 4.170 0.001 0.000 0.294 23 I C -0.620 175.089 176.117 -0.680 0.000 1.005 23 I CA -0.813 60.173 61.300 -0.522 0.000 1.113 23 I CB 2.112 39.958 38.000 -0.257 0.000 1.289 23 I HN 0.570 nan 8.210 nan 0.000 0.436 24 S N 4.955 120.434 115.700 -0.368 0.000 2.557 24 S HA 0.771 5.241 4.470 0.001 0.000 0.291 24 S C -1.187 173.448 174.600 0.058 0.000 1.116 24 S CA -0.457 57.666 58.200 -0.127 0.000 0.992 24 S CB 1.477 64.677 63.200 0.001 0.000 1.028 24 S HN 0.314 nan 8.310 nan 0.000 0.484 25 V N 3.523 123.510 119.914 0.121 0.000 2.638 25 V HA 0.774 4.894 4.120 0.001 0.000 0.306 25 V C 0.756 176.856 176.094 0.010 0.000 1.052 25 V CA -0.588 61.717 62.300 0.009 0.000 0.885 25 V CB 1.650 33.416 31.823 -0.096 0.000 0.999 25 V HN 0.984 nan 8.190 nan 0.000 0.424 26 G N 2.407 111.065 108.800 -0.236 0.000 2.389 26 G HA2 0.670 4.631 3.960 0.001 0.000 0.328 26 G HA3 0.670 4.631 3.960 0.001 0.000 0.328 26 G C -1.718 172.994 174.900 -0.312 0.000 1.133 26 G CA -0.353 44.481 45.100 -0.442 0.000 0.891 26 G HN 0.506 nan 8.290 nan 0.000 0.485 27 Y N 0.048 120.435 120.300 0.146 0.000 2.442 27 Y HA 0.493 5.043 4.550 0.001 0.000 0.344 27 Y C -0.126 175.810 175.900 0.060 0.000 0.976 27 Y CA -0.789 57.439 58.100 0.213 0.000 1.040 27 Y CB 2.807 41.325 38.460 0.095 0.000 1.228 27 Y HN 0.363 nan 8.280 nan 0.000 0.451 28 V N 4.084 124.047 119.914 0.082 0.000 2.495 28 V HA 0.315 4.436 4.120 0.001 0.000 0.298 28 V C -0.149 175.986 176.094 0.068 0.000 1.031 28 V CA -0.652 61.584 62.300 -0.106 0.000 0.871 28 V CB 1.395 32.995 31.823 -0.370 0.000 0.988 28 V HN 0.984 nan 8.190 nan 0.000 0.432 29 D N 2.773 123.217 120.400 0.073 0.000 3.740 29 D HA -0.242 4.398 4.640 0.001 0.000 0.147 29 D C 0.508 176.873 176.300 0.108 0.000 0.885 29 D CA 1.885 55.950 54.000 0.107 0.000 1.051 29 D CB -0.278 40.599 40.800 0.128 0.000 0.480 29 D HN 0.760 nan 8.370 nan 0.000 0.469 30 D N 1.551 122.017 120.400 0.111 0.000 2.593 30 D HA 0.064 4.705 4.640 0.001 0.000 0.241 30 D C -0.247 176.195 176.300 0.237 0.000 1.257 30 D CA 0.040 54.101 54.000 0.101 0.000 0.828 30 D CB 0.481 41.284 40.800 0.006 0.000 1.049 30 D HN 0.184 nan 8.370 nan 0.000 0.490 31 K N 1.179 121.766 120.400 0.310 0.000 2.244 31 K HA 0.322 4.643 4.320 0.001 0.000 0.260 31 K C 0.057 176.853 176.600 0.326 0.000 0.951 31 K CA -0.640 55.846 56.287 0.330 0.000 0.826 31 K CB 2.186 34.824 32.500 0.230 0.000 1.108 31 K HN -0.083 nan 8.250 nan 0.000 0.433 32 E N 2.527 122.811 120.200 0.141 0.000 2.465 32 E HA -0.072 4.278 4.350 0.001 0.000 0.260 32 E C -0.483 176.106 176.600 -0.018 0.000 0.980 32 E CA 0.003 56.239 56.400 -0.272 0.000 0.927 32 E CB 0.222 29.729 29.700 -0.322 0.000 0.934 32 E HN 0.623 nan 8.360 nan 0.000 0.459 33 F N 3.142 122.919 119.950 -0.290 0.000 2.880 33 F HA 0.442 4.970 4.527 0.001 0.000 0.346 33 F C -0.729 174.943 175.800 -0.214 0.000 1.054 33 F CA -0.439 57.380 58.000 -0.301 0.000 1.151 33 F CB 0.551 39.356 39.000 -0.326 0.000 1.066 33 F HN 0.203 nan 8.300 nan 0.000 0.566 34 V N 1.132 120.635 119.914 -0.685 0.000 3.077 34 V HA 0.625 4.745 4.120 0.001 0.000 0.299 34 V C -1.415 174.591 176.094 -0.145 0.000 1.276 34 V CA -0.831 61.210 62.300 -0.431 0.000 0.993 34 V CB 2.761 34.105 31.823 -0.800 0.000 1.076 34 V HN 0.357 nan 8.190 nan 0.000 0.434 35 R N 2.940 123.523 120.500 0.139 0.000 2.629 35 R HA 0.624 4.964 4.340 0.001 0.000 0.266 35 R C -2.531 173.806 176.300 0.061 0.000 1.051 35 R CA -0.481 55.670 56.100 0.085 0.000 0.895 35 R CB 2.050 32.308 30.300 -0.070 0.000 1.246 35 R HN 0.601 nan 8.270 nan 0.000 0.459 36 F N 2.819 122.565 119.950 -0.339 0.000 2.569 36 F HA 0.473 5.000 4.527 0.001 0.000 0.312 36 F C -1.641 173.976 175.800 -0.306 0.000 1.109 36 F CA -0.570 57.134 58.000 -0.493 0.000 0.919 36 F CB 2.065 40.421 39.000 -1.075 0.000 1.211 36 F HN 0.477 nan 8.300 nan 0.000 0.446 37 D N 2.776 122.639 120.400 -0.894 0.000 2.686 37 D HA 0.173 4.813 4.640 0.001 0.000 0.249 37 D C 0.458 176.354 176.300 -0.674 0.000 1.260 37 D CA -0.005 53.660 54.000 -0.559 0.000 0.910 37 D CB 2.105 42.705 40.800 -0.333 0.000 1.323 37 D HN 0.546 nan 8.370 nan 0.000 0.561 38 S N 2.140 117.656 115.700 -0.308 0.000 2.469 38 S HA -0.160 4.310 4.470 0.001 0.000 0.238 38 S C 1.170 175.700 174.600 -0.117 0.000 0.998 38 S CA 0.711 58.847 58.200 -0.107 0.000 0.957 38 S CB 0.098 63.420 63.200 0.203 0.000 0.764 38 S HN 0.527 nan 8.310 nan 0.000 0.514 39 D N 1.524 121.840 120.400 -0.139 0.000 2.349 39 D HA 0.301 4.941 4.640 0.001 0.000 0.224 39 D C 0.906 177.134 176.300 -0.121 0.000 1.029 39 D CA 0.299 54.239 54.000 -0.099 0.000 0.879 39 D CB 0.105 40.854 40.800 -0.085 0.000 0.906 39 D HN 0.581 nan 8.370 nan 0.000 0.528 40 A N 0.636 123.346 122.820 -0.183 0.000 2.366 40 A HA 0.051 4.371 4.320 0.001 0.000 0.250 40 A C 1.330 178.844 177.584 -0.117 0.000 1.099 40 A CA -0.083 51.853 52.037 -0.167 0.000 0.794 40 A CB 0.454 19.313 19.000 -0.235 0.000 1.056 40 A HN 0.117 nan 8.150 nan 0.000 0.499 41 E N -0.043 120.100 120.200 -0.095 0.000 2.028 41 E HA -0.127 4.223 4.350 0.001 0.000 0.191 41 E C 0.616 177.180 176.600 -0.059 0.000 0.988 41 E CA 1.173 57.534 56.400 -0.066 0.000 0.799 41 E CB 0.045 29.711 29.700 -0.057 0.000 0.755 41 E HN 0.707 nan 8.360 nan 0.000 0.447 42 N N 1.149 119.806 118.700 -0.071 0.000 2.800 42 N HA 0.171 4.911 4.740 0.001 0.000 0.240 42 N C -2.794 172.667 175.510 -0.082 0.000 1.096 42 N CA -1.809 51.211 53.050 -0.051 0.000 0.877 42 N CB 0.954 39.422 38.487 -0.032 0.000 1.138 42 N HN -0.179 nan 8.380 nan 0.000 0.509 43 P HA 0.083 nan 4.420 nan 0.000 0.266 43 P C -1.083 176.196 177.300 -0.034 0.000 1.215 43 P CA 0.245 63.190 63.100 -0.259 0.000 0.763 43 P CB 0.464 32.027 31.700 -0.229 0.000 0.806 44 R N 1.493 121.938 120.500 -0.090 0.000 2.712 44 R HA 0.455 4.796 4.340 0.001 0.000 0.272 44 R C -1.431 175.040 176.300 0.284 0.000 1.032 44 R CA -0.941 55.318 56.100 0.265 0.000 0.874 44 R CB 0.072 30.479 30.300 0.178 0.000 1.256 44 R HN 0.056 nan 8.270 nan 0.000 0.468 45 Y N 0.608 121.182 120.300 0.456 0.000 2.511 45 Y HA 0.318 4.869 4.550 0.001 0.000 0.332 45 Y C 0.084 176.081 175.900 0.162 0.000 1.177 45 Y CA 0.819 59.150 58.100 0.386 0.000 1.422 45 Y CB 1.005 39.728 38.460 0.440 0.000 1.271 45 Y HN 0.638 nan 8.280 nan 0.000 0.550 46 E N 5.308 125.639 120.200 0.218 0.000 2.272 46 E HA 0.388 4.738 4.350 0.001 0.000 0.269 46 E C -2.813 173.672 176.600 -0.192 0.000 0.877 46 E CA -2.642 53.641 56.400 -0.194 0.000 0.755 46 E CB 1.620 31.225 29.700 -0.159 0.000 1.192 46 E HN 0.150 nan 8.360 nan 0.000 0.422 47 P HA 0.056 nan 4.420 nan 0.000 0.271 47 P C -0.390 176.807 177.300 -0.172 0.000 1.226 47 P CA -0.063 62.937 63.100 -0.167 0.000 0.765 47 P CB 1.058 32.633 31.700 -0.209 0.000 0.835 48 Q N 1.393 121.093 119.800 -0.167 0.000 2.319 48 Q HA 0.160 4.500 4.340 0.001 0.000 0.202 48 Q C 0.626 176.510 176.000 -0.193 0.000 0.896 48 Q CA 0.324 56.024 55.803 -0.171 0.000 0.942 48 Q CB 0.444 29.082 28.738 -0.167 0.000 1.083 48 Q HN 0.454 nan 8.270 nan 0.000 0.510 49 V N -3.148 116.590 119.914 -0.293 0.000 2.971 49 V HA 0.410 4.531 4.120 0.001 0.000 0.309 49 V C -2.241 173.623 176.094 -0.384 0.000 1.130 49 V CA -1.835 60.239 62.300 -0.377 0.000 0.964 49 V CB 2.053 33.482 31.823 -0.657 0.000 1.029 49 V HN -0.251 nan 8.190 nan 0.000 0.427 50 P HA -0.094 nan 4.420 nan 0.000 0.220 50 P C 1.402 178.703 177.300 0.001 0.000 1.148 50 P CA 1.676 64.730 63.100 -0.076 0.000 0.803 50 P CB -0.023 31.687 31.700 0.016 0.000 0.782 51 W N -1.704 119.646 121.300 0.083 0.000 2.699 51 W HA 0.110 4.771 4.660 0.001 0.000 0.249 51 W C 0.899 177.496 176.519 0.130 0.000 1.280 51 W CA -0.053 57.346 57.345 0.089 0.000 1.345 51 W CB -1.343 28.159 29.460 0.069 0.000 1.128 51 W HN -0.153 nan 8.180 nan 0.000 0.642 52 M N 1.583 121.147 119.600 -0.061 0.000 2.618 52 M HA -0.018 4.463 4.480 0.001 0.000 0.240 52 M C 1.606 178.083 176.300 0.294 0.000 1.123 52 M CA 0.716 56.087 55.300 0.117 0.000 1.060 52 M CB -0.736 31.876 32.600 0.020 0.000 1.535 52 M HN 0.006 nan 8.290 nan 0.000 0.507 53 E N 0.168 120.482 120.200 0.190 0.000 2.268 53 E HA -0.177 4.173 4.350 0.001 0.000 0.195 53 E C 1.667 178.406 176.600 0.232 0.000 0.995 53 E CA 0.738 57.253 56.400 0.192 0.000 0.836 53 E CB -0.232 29.527 29.700 0.098 0.000 0.763 53 E HN 0.616 nan 8.360 nan 0.000 0.491 54 Q N 0.564 120.495 119.800 0.218 0.000 2.170 54 Q HA -0.094 4.247 4.340 0.001 0.000 0.203 54 Q C 0.287 176.380 176.000 0.156 0.000 0.976 54 Q CA 0.690 56.600 55.803 0.177 0.000 0.858 54 Q CB 0.170 29.014 28.738 0.176 0.000 0.907 54 Q HN 0.183 nan 8.270 nan 0.000 0.433 55 E N 0.635 120.920 120.200 0.141 0.000 2.344 55 E HA 0.127 4.477 4.350 0.001 0.000 0.270 55 E C 0.100 176.834 176.600 0.225 0.000 1.021 55 E CA 0.093 56.486 56.400 -0.011 0.000 0.887 55 E CB 0.775 30.071 29.700 -0.674 0.000 0.997 55 E HN 0.218 nan 8.360 nan 0.000 0.429 56 G N 3.067 111.979 108.800 0.188 0.000 2.651 56 G HA2 0.145 4.106 3.960 0.001 0.000 0.260 56 G HA3 0.145 4.106 3.960 0.001 0.000 0.260 56 G C -1.592 173.532 174.900 0.374 0.000 1.216 56 G CA -0.921 44.332 45.100 0.255 0.000 0.913 56 G HN 0.299 nan 8.290 nan 0.000 0.535 57 P HA -0.008 nan 4.420 nan 0.000 0.221 57 P C 1.446 178.921 177.300 0.291 0.000 1.150 57 P CA 1.018 64.335 63.100 0.361 0.000 0.800 57 P CB 0.276 32.111 31.700 0.224 0.000 0.787 58 E N -1.237 119.090 120.200 0.212 0.000 2.038 58 E HA -0.256 4.094 4.350 0.001 0.000 0.195 58 E C 1.956 178.633 176.600 0.130 0.000 1.000 58 E CA 1.177 57.669 56.400 0.154 0.000 0.803 58 E CB -0.797 28.983 29.700 0.132 0.000 0.750 58 E HN 0.276 nan 8.360 nan 0.000 0.448 59 Y N 0.241 120.538 120.300 -0.006 0.000 2.040 59 Y HA -0.326 4.224 4.550 0.001 0.000 0.275 59 Y C 1.878 177.638 175.900 -0.233 0.000 1.171 59 Y CA 2.137 60.127 58.100 -0.183 0.000 1.123 59 Y CB -0.586 37.673 38.460 -0.336 0.000 0.963 59 Y HN 0.104 nan 8.280 nan 0.000 0.493 60 W N 0.543 121.972 121.300 0.215 0.000 2.358 60 W HA -0.169 4.491 4.660 0.001 0.000 0.303 60 W C 2.582 179.125 176.519 0.040 0.000 1.208 60 W CA 1.148 58.565 57.345 0.121 0.000 1.274 60 W CB -0.477 29.103 29.460 0.201 0.000 1.138 60 W HN 0.079 nan 8.180 nan 0.000 0.515 61 E N 0.825 121.172 120.200 0.245 0.000 2.038 61 E HA -0.242 4.109 4.350 0.001 0.000 0.195 61 E C 2.148 178.779 176.600 0.052 0.000 1.000 61 E CA 1.504 57.992 56.400 0.147 0.000 0.803 61 E CB -0.492 29.281 29.700 0.121 0.000 0.750 61 E HN 0.284 nan 8.360 nan 0.000 0.448 62 R N 0.050 120.530 120.500 -0.033 0.000 2.073 62 R HA -0.144 4.196 4.340 0.001 0.000 0.234 62 R C 2.523 178.720 176.300 -0.172 0.000 1.134 62 R CA 1.439 57.476 56.100 -0.106 0.000 0.952 62 R CB -0.405 29.809 30.300 -0.143 0.000 0.850 62 R HN 0.101 nan 8.270 nan 0.000 0.433 63 I N 0.775 121.165 120.570 -0.300 0.000 2.361 63 I HA -0.216 3.955 4.170 0.001 0.000 0.251 63 I C 1.964 178.104 176.117 0.037 0.000 1.133 63 I CA 1.574 62.664 61.300 -0.349 0.000 1.413 63 I CB -0.189 37.336 38.000 -0.792 0.000 1.073 63 I HN 0.221 nan 8.210 nan 0.000 0.424 64 T N -0.267 114.386 114.554 0.165 0.000 2.777 64 T HA -0.159 4.191 4.350 0.001 0.000 0.266 64 T C 1.838 176.556 174.700 0.031 0.000 1.040 64 T CA 0.961 63.185 62.100 0.207 0.000 1.141 64 T CB -0.123 68.897 68.868 0.254 0.000 0.868 64 T HN 0.260 nan 8.240 nan 0.000 0.444 65 Q N 0.814 120.620 119.800 0.011 0.000 2.135 65 Q HA -0.036 4.305 4.340 0.001 0.000 0.204 65 Q C 2.598 178.557 176.000 -0.069 0.000 0.981 65 Q CA 0.867 56.655 55.803 -0.025 0.000 0.856 65 Q CB -1.079 27.647 28.738 -0.020 0.000 0.902 65 Q HN 0.411 nan 8.270 nan 0.000 0.425 66 V N 1.166 121.028 119.914 -0.086 0.000 2.295 66 V HA -0.267 3.853 4.120 0.001 0.000 0.246 66 V C 2.376 178.396 176.094 -0.124 0.000 1.049 66 V CA 1.746 63.984 62.300 -0.104 0.000 1.024 66 V CB -1.254 30.488 31.823 -0.136 0.000 0.648 66 V HN 0.342 nan 8.190 nan 0.000 0.447 67 A N -0.047 122.664 122.820 -0.182 0.000 1.892 67 A HA -0.255 4.065 4.320 0.001 0.000 0.218 67 A C 2.280 179.574 177.584 -0.483 0.000 1.188 67 A CA 1.983 53.733 52.037 -0.478 0.000 0.631 67 A CB -0.518 17.670 19.000 -1.353 0.000 0.822 67 A HN 0.428 nan 8.150 nan 0.000 0.447 68 K N -0.583 119.633 120.400 -0.307 0.000 2.044 68 K HA -0.170 4.150 4.320 0.001 0.000 0.210 68 K C 2.121 178.649 176.600 -0.120 0.000 1.049 68 K CA 1.489 57.689 56.287 -0.146 0.000 0.927 68 K CB -1.248 31.225 32.500 -0.045 0.000 0.713 68 K HN 0.509 nan 8.250 nan 0.000 0.443 69 G N 1.721 110.463 108.800 -0.096 0.000 2.433 69 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 69 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 69 G C 1.499 176.390 174.900 -0.015 0.000 1.186 69 G CA 0.471 45.548 45.100 -0.038 0.000 0.779 69 G HN 0.247 nan 8.290 nan 0.000 0.543 70 Q N 0.288 120.043 119.800 -0.075 0.000 2.077 70 Q HA -0.158 4.182 4.340 0.001 0.000 0.206 70 Q C 2.322 178.302 176.000 -0.035 0.000 0.989 70 Q CA 1.631 57.439 55.803 0.009 0.000 0.853 70 Q CB -0.609 28.121 28.738 -0.013 0.000 0.907 70 Q HN 0.739 nan 8.270 nan 0.000 0.418 71 E N 0.057 119.971 120.200 -0.476 0.000 2.070 71 E HA -0.234 4.117 4.350 0.001 0.000 0.197 71 E C 1.986 178.597 176.600 0.019 0.000 1.004 71 E CA 1.161 57.336 56.400 -0.374 0.000 0.805 71 E CB 0.235 29.771 29.700 -0.274 0.000 0.744 71 E HN 0.269 nan 8.360 nan 0.000 0.451 72 Q N -0.410 119.404 119.800 0.023 0.000 2.050 72 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 72 Q C 1.788 177.847 176.000 0.099 0.000 0.980 72 Q CA 1.513 57.350 55.803 0.057 0.000 0.840 72 Q CB -0.786 27.971 28.738 0.032 0.000 0.898 72 Q HN 0.506 nan 8.270 nan 0.000 0.424 73 W N 0.546 121.836 121.300 -0.016 0.000 2.321 73 W HA -0.244 4.416 4.660 0.001 0.000 0.306 73 W C 1.803 178.276 176.519 -0.077 0.000 1.217 73 W CA 1.570 58.883 57.345 -0.054 0.000 1.257 73 W CB -0.486 28.934 29.460 -0.066 0.000 1.145 73 W HN 0.077 nan 8.180 nan 0.000 0.509 74 F N 0.369 120.497 119.950 0.296 0.000 2.134 74 F HA -0.151 4.376 4.527 0.001 0.000 0.299 74 F C 2.537 178.324 175.800 -0.021 0.000 1.097 74 F CA 2.163 60.285 58.000 0.203 0.000 1.264 74 F CB -0.796 38.422 39.000 0.363 0.000 1.001 74 F HN -0.233 nan 8.300 nan 0.000 0.479 75 R N -0.254 120.326 120.500 0.133 0.000 2.073 75 R HA -0.128 4.212 4.340 0.001 0.000 0.234 75 R C 2.104 178.348 176.300 -0.093 0.000 1.134 75 R CA 1.637 57.758 56.100 0.036 0.000 0.952 75 R CB -0.973 29.346 30.300 0.032 0.000 0.850 75 R HN 0.170 nan 8.270 nan 0.000 0.433 76 V N 1.734 121.536 119.914 -0.186 0.000 2.270 76 V HA -0.230 3.891 4.120 0.001 0.000 0.245 76 V C 1.447 177.297 176.094 -0.407 0.000 1.043 76 V CA 2.102 64.239 62.300 -0.271 0.000 1.014 76 V CB -0.644 31.001 31.823 -0.296 0.000 0.645 76 V HN 0.343 nan 8.190 nan 0.000 0.447 77 N N 0.011 118.317 118.700 -0.658 0.000 2.381 77 N HA -0.057 4.684 4.740 0.001 0.000 0.182 77 N C 1.688 176.868 175.510 -0.551 0.000 1.025 77 N CA 0.771 53.337 53.050 -0.808 0.000 0.888 77 N CB -0.272 37.308 38.487 -1.512 0.000 0.965 77 N HN 0.377 nan 8.380 nan 0.000 0.438 78 L N 0.456 121.487 121.223 -0.319 0.000 2.017 78 L HA -0.130 4.210 4.340 0.001 0.000 0.208 78 L C 2.321 179.067 176.870 -0.207 0.000 1.073 78 L CA 1.281 56.034 54.840 -0.144 0.000 0.745 78 L CB -0.180 41.905 42.059 0.043 0.000 0.894 78 L HN 0.167 nan 8.230 nan 0.000 0.432 79 R N -0.928 119.449 120.500 -0.205 0.000 2.096 79 R HA -0.167 4.173 4.340 0.001 0.000 0.235 79 R C 2.374 178.504 176.300 -0.283 0.000 1.127 79 R CA 1.834 57.817 56.100 -0.196 0.000 0.968 79 R CB -0.643 29.568 30.300 -0.149 0.000 0.861 79 R HN 0.427 nan 8.270 nan 0.000 0.440 80 T N 0.201 114.517 114.554 -0.396 0.000 2.867 80 T HA -0.050 4.300 4.350 0.001 0.000 0.268 80 T C 1.896 176.152 174.700 -0.740 0.000 1.057 80 T CA 0.848 62.624 62.100 -0.540 0.000 1.136 80 T CB -0.048 68.459 68.868 -0.602 0.000 0.874 80 T HN 0.134 nan 8.240 nan 0.000 0.466 81 L N 0.157 120.968 121.223 -0.686 0.000 2.093 81 L HA 0.077 4.418 4.340 0.001 0.000 0.208 81 L C 2.773 179.455 176.870 -0.314 0.000 1.085 81 L CA 0.940 55.381 54.840 -0.666 0.000 0.755 81 L CB -0.557 40.901 42.059 -1.001 0.000 0.904 81 L HN 0.289 nan 8.230 nan 0.000 0.435 82 L N -0.267 120.800 121.223 -0.259 0.000 2.089 82 L HA -0.223 4.118 4.340 0.001 0.000 0.213 82 L C 2.587 179.416 176.870 -0.069 0.000 1.079 82 L CA 1.482 56.238 54.840 -0.140 0.000 0.758 82 L CB -1.084 40.886 42.059 -0.149 0.000 0.891 82 L HN 0.361 nan 8.230 nan 0.000 0.433 83 G N -1.161 107.559 108.800 -0.134 0.000 2.434 83 G HA2 -0.272 3.689 3.960 0.001 0.000 0.214 83 G HA3 -0.272 3.689 3.960 0.001 0.000 0.214 83 G C 1.283 176.218 174.900 0.059 0.000 1.202 83 G CA 0.409 45.475 45.100 -0.056 0.000 0.788 83 G HN 0.190 nan 8.290 nan 0.000 0.539 84 Y N -0.161 120.038 120.300 -0.167 0.000 2.207 84 Y HA -0.040 4.511 4.550 0.001 0.000 0.287 84 Y C 2.288 178.001 175.900 -0.312 0.000 1.156 84 Y CA 0.201 58.139 58.100 -0.270 0.000 1.182 84 Y CB -0.854 37.373 38.460 -0.389 0.000 0.979 84 Y HN 0.307 nan 8.280 nan 0.000 0.521 85 Y N -0.454 119.913 120.300 0.111 0.000 2.457 85 Y HA 0.127 4.677 4.550 0.001 0.000 0.263 85 Y C 0.841 176.784 175.900 0.072 0.000 1.164 85 Y CA -0.187 57.975 58.100 0.102 0.000 1.274 85 Y CB -0.127 38.421 38.460 0.146 0.000 1.097 85 Y HN 0.050 nan 8.280 nan 0.000 0.523 86 N N 2.054 120.841 118.700 0.146 0.000 2.681 86 N HA -0.217 4.524 4.740 0.001 0.000 0.259 86 N C -1.027 174.546 175.510 0.105 0.000 1.066 86 N CA 0.651 53.758 53.050 0.094 0.000 0.717 86 N CB -0.938 37.595 38.487 0.076 0.000 0.885 86 N HN 0.524 nan 8.380 nan 0.000 0.547 87 Q N -0.407 119.446 119.800 0.088 0.000 2.378 87 Q HA 0.549 4.889 4.340 0.001 0.000 0.276 87 Q C -0.136 175.898 176.000 0.056 0.000 1.083 87 Q CA -0.781 55.074 55.803 0.088 0.000 0.856 87 Q CB 1.478 30.268 28.738 0.085 0.000 1.383 87 Q HN 0.339 nan 8.270 nan 0.000 0.458 88 S N -0.258 115.490 115.700 0.081 0.000 2.586 88 S HA 0.408 4.878 4.470 0.001 0.000 0.274 88 S C 0.429 175.073 174.600 0.073 0.000 1.281 88 S CA -0.086 58.152 58.200 0.065 0.000 1.035 88 S CB 1.023 64.262 63.200 0.066 0.000 0.962 88 S HN 0.697 nan 8.310 nan 0.000 0.512 89 A N 3.367 126.214 122.820 0.045 0.000 2.255 89 A HA 0.273 4.593 4.320 0.001 0.000 0.206 89 A C 1.578 179.202 177.584 0.066 0.000 1.193 89 A CA 0.687 52.751 52.037 0.045 0.000 0.794 89 A CB -0.930 18.081 19.000 0.018 0.000 0.794 89 A HN 1.042 nan 8.150 nan 0.000 0.481 90 G N -0.981 107.864 108.800 0.075 0.000 3.088 90 G HA2 0.410 4.370 3.960 0.001 0.000 0.217 90 G HA3 0.410 4.370 3.960 0.001 0.000 0.217 90 G C 0.642 175.583 174.900 0.069 0.000 1.159 90 G CA 0.572 45.709 45.100 0.061 0.000 0.760 90 G HN 0.678 nan 8.290 nan 0.000 0.550 91 G N -0.619 108.253 108.800 0.119 0.000 2.441 91 G HA2 0.439 4.400 3.960 0.001 0.000 0.334 91 G HA3 0.439 4.400 3.960 0.001 0.000 0.334 91 G C -0.418 174.510 174.900 0.046 0.000 1.161 91 G CA -0.268 44.866 45.100 0.057 0.000 0.935 91 G HN 0.079 nan 8.290 nan 0.000 0.488 92 T N 0.125 114.610 114.554 -0.114 0.000 2.884 92 T HA 0.424 4.774 4.350 0.001 0.000 0.298 92 T C -0.351 174.122 174.700 -0.378 0.000 0.998 92 T CA -0.171 61.860 62.100 -0.114 0.000 1.124 92 T CB -0.023 68.790 68.868 -0.092 0.000 0.931 92 T HN 0.483 nan 8.240 nan 0.000 0.531 93 H N 2.139 121.205 119.070 -0.005 0.000 2.980 93 H HA 0.459 5.015 4.556 0.001 0.000 0.367 93 H C -0.722 174.605 175.328 -0.002 0.000 1.206 93 H CA -0.747 55.271 56.048 -0.050 0.000 1.126 93 H CB 2.334 32.111 29.762 0.024 0.000 1.838 93 H HN 0.560 nan 8.280 nan 0.000 0.552 94 T N 2.253 116.839 114.554 0.053 0.000 2.881 94 T HA 0.335 4.686 4.350 0.001 0.000 0.290 94 T C -0.975 173.865 174.700 0.234 0.000 1.000 94 T CA -0.633 61.535 62.100 0.114 0.000 0.978 94 T CB 1.687 70.574 68.868 0.033 0.000 0.997 94 T HN 0.210 nan 8.240 nan 0.000 0.443 95 L N 3.317 124.784 121.223 0.407 0.000 2.381 95 L HA 0.640 4.980 4.340 0.001 0.000 0.274 95 L C -0.644 176.630 176.870 0.673 0.000 0.988 95 L CA -0.322 54.872 54.840 0.591 0.000 0.824 95 L CB 1.825 44.274 42.059 0.650 0.000 1.263 95 L HN 0.731 nan 8.230 nan 0.000 0.410 96 Q N 4.939 125.093 119.800 0.591 0.000 2.365 96 Q HA 0.612 4.952 4.340 0.001 0.000 0.269 96 Q C -1.423 174.887 176.000 0.518 0.000 1.061 96 Q CA -0.883 55.223 55.803 0.505 0.000 0.816 96 Q CB 1.933 30.867 28.738 0.327 0.000 1.325 96 Q HN 0.744 nan 8.270 nan 0.000 0.446 97 R N 4.066 124.821 120.500 0.425 0.000 2.628 97 R HA 0.529 4.869 4.340 0.001 0.000 0.288 97 R C -1.665 174.613 176.300 -0.037 0.000 0.980 97 R CA -0.609 55.533 56.100 0.070 0.000 0.891 97 R CB 1.882 32.256 30.300 0.123 0.000 1.188 97 R HN 0.729 nan 8.270 nan 0.000 0.450 98 M N 5.478 124.944 119.600 -0.223 0.000 2.326 98 M HA 0.354 4.834 4.480 0.001 0.000 0.292 98 M C -2.081 174.119 176.300 -0.168 0.000 1.081 98 M CA -0.643 54.424 55.300 -0.387 0.000 0.919 98 M CB 1.914 34.130 32.600 -0.641 0.000 1.634 98 M HN 0.787 nan 8.290 nan 0.000 0.451 99 Y N 1.842 122.050 120.300 -0.153 0.000 2.670 99 Y HA 0.918 5.468 4.550 0.001 0.000 0.334 99 Y C -0.581 175.415 175.900 0.159 0.000 1.185 99 Y CA -0.230 57.884 58.100 0.023 0.000 1.053 99 Y CB 1.011 39.490 38.460 0.032 0.000 1.298 99 Y HN 0.949 nan 8.280 nan 0.000 0.459 100 G N -0.637 108.465 108.800 0.502 0.000 2.352 100 G HA2 0.442 4.403 3.960 0.001 0.000 0.283 100 G HA3 0.442 4.403 3.960 0.001 0.000 0.283 100 G C -1.710 173.428 174.900 0.396 0.000 1.308 100 G CA -0.466 44.890 45.100 0.426 0.000 0.892 100 G HN 1.719 nan 8.290 nan 0.000 0.504 101 c N -0.804 117.968 118.600 0.286 0.000 2.698 101 c HA 0.841 5.412 4.570 0.001 0.000 0.309 101 c C -1.285 172.922 174.090 0.195 0.000 1.186 101 c CA -1.310 55.157 56.329 0.230 0.000 1.474 101 c CB 1.480 44.059 42.510 0.116 0.000 2.020 101 c HN 0.702 nan 8.230 nan 0.000 0.474 102 D N 1.764 122.286 120.400 0.204 0.000 2.192 102 D HA 0.586 5.227 4.640 0.001 0.000 0.246 102 D C 0.105 176.455 176.300 0.084 0.000 1.042 102 D CA -0.065 54.022 54.000 0.145 0.000 0.847 102 D CB 2.077 42.983 40.800 0.178 0.000 1.186 102 D HN 0.841 nan 8.370 nan 0.000 0.461 103 V N -0.668 119.285 119.914 0.066 0.000 2.769 103 V HA 0.952 5.072 4.120 0.001 0.000 0.312 103 V C 0.640 176.767 176.094 0.055 0.000 1.058 103 V CA -0.729 61.607 62.300 0.060 0.000 0.952 103 V CB 1.531 33.388 31.823 0.057 0.000 1.019 103 V HN 0.456 nan 8.190 nan 0.000 0.445 104 G N 1.577 110.408 108.800 0.052 0.000 2.543 104 G HA2 0.403 4.363 3.960 0.001 0.000 0.290 104 G HA3 0.403 4.363 3.960 0.001 0.000 0.290 104 G C 1.002 175.927 174.900 0.041 0.000 1.310 104 G CA 0.038 45.156 45.100 0.030 0.000 1.025 104 G HN 1.528 nan 8.290 nan 0.000 0.502 105 S N -0.635 115.074 115.700 0.015 0.000 2.442 105 S HA -0.168 4.303 4.470 0.001 0.000 0.236 105 S C 1.429 176.050 174.600 0.036 0.000 1.007 105 S CA 1.712 59.922 58.200 0.016 0.000 0.965 105 S CB -0.221 62.976 63.200 -0.005 0.000 0.773 105 S HN 0.661 nan 8.310 nan 0.000 0.504 106 D N 0.366 120.784 120.400 0.031 0.000 2.328 106 D HA 0.278 4.918 4.640 0.001 0.000 0.226 106 D C 1.420 177.740 176.300 0.034 0.000 1.066 106 D CA 0.529 54.541 54.000 0.020 0.000 0.861 106 D CB -0.680 40.123 40.800 0.006 0.000 0.912 106 D HN 0.545 nan 8.370 nan 0.000 0.521 107 G N -0.012 108.850 108.800 0.104 0.000 2.234 107 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 107 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 107 G C 0.453 175.482 174.900 0.216 0.000 0.987 107 G CA 0.130 45.353 45.100 0.204 0.000 0.625 107 G HN 0.503 nan 8.290 nan 0.000 0.532 108 R N -0.633 119.928 120.500 0.102 0.000 2.549 108 R HA 0.671 5.012 4.340 0.001 0.000 0.267 108 R C 0.376 176.710 176.300 0.057 0.000 1.045 108 R CA -0.992 55.151 56.100 0.071 0.000 1.115 108 R CB 0.844 31.161 30.300 0.029 0.000 1.121 108 R HN 0.201 nan 8.270 nan 0.000 0.543 109 L N 2.012 123.256 121.223 0.035 0.000 2.578 109 L HA -0.057 4.284 4.340 0.001 0.000 0.279 109 L C 0.522 177.400 176.870 0.012 0.000 1.227 109 L CA 0.839 55.691 54.840 0.020 0.000 0.900 109 L CB 0.370 42.430 42.059 0.001 0.000 1.144 109 L HN 0.673 nan 8.230 nan 0.000 0.496 110 L N 3.770 125.004 121.223 0.017 0.000 2.362 110 L HA 0.343 4.683 4.340 0.001 0.000 0.204 110 L C 0.317 177.175 176.870 -0.020 0.000 1.060 110 L CA -0.117 54.728 54.840 0.008 0.000 0.827 110 L CB 0.210 42.286 42.059 0.027 0.000 1.027 110 L HN 0.813 nan 8.230 nan 0.000 0.474 111 R N -0.519 119.966 120.500 -0.026 0.000 2.561 111 R HA 0.493 4.833 4.340 0.001 0.000 0.266 111 R C -1.085 175.109 176.300 -0.176 0.000 1.091 111 R CA 0.003 56.015 56.100 -0.147 0.000 0.927 111 R CB 1.502 31.693 30.300 -0.182 0.000 1.240 111 R HN 0.082 nan 8.270 nan 0.000 0.449 112 G N 2.385 111.022 108.800 -0.273 0.000 2.400 112 G HA2 0.603 4.564 3.960 0.001 0.000 0.333 112 G HA3 0.603 4.564 3.960 0.001 0.000 0.333 112 G C -1.564 173.110 174.900 -0.377 0.000 1.143 112 G CA -0.369 44.637 45.100 -0.156 0.000 0.914 112 G HN 0.390 nan 8.290 nan 0.000 0.480 113 Y N -0.449 119.890 120.300 0.066 0.000 2.499 113 Y HA 0.621 5.171 4.550 0.001 0.000 0.347 113 Y C -0.057 175.890 175.900 0.079 0.000 0.987 113 Y CA -0.896 57.236 58.100 0.054 0.000 1.044 113 Y CB 3.138 41.620 38.460 0.037 0.000 1.245 113 Y HN 0.560 nan 8.280 nan 0.000 0.461 114 E N 2.801 123.113 120.200 0.186 0.000 2.539 114 E HA 0.279 4.629 4.350 0.001 0.000 0.332 114 E C -1.785 174.900 176.600 0.142 0.000 0.910 114 E CA -0.519 55.920 56.400 0.065 0.000 0.785 114 E CB 0.809 30.452 29.700 -0.095 0.000 1.406 114 E HN 0.626 nan 8.360 nan 0.000 0.391 115 Q N 2.473 122.250 119.800 -0.037 0.000 2.482 115 Q HA 0.657 4.998 4.340 0.001 0.000 0.286 115 Q C -1.225 174.688 176.000 -0.146 0.000 1.007 115 Q CA -0.987 54.897 55.803 0.136 0.000 0.801 115 Q CB 1.593 30.459 28.738 0.214 0.000 1.455 115 Q HN 0.274 nan 8.270 nan 0.000 0.398 116 F N -0.164 119.986 119.950 0.333 0.000 2.588 116 F HA 0.871 5.399 4.527 0.001 0.000 0.310 116 F C -0.576 175.451 175.800 0.378 0.000 1.082 116 F CA -0.823 57.391 58.000 0.356 0.000 0.929 116 F CB 2.708 41.943 39.000 0.392 0.000 1.254 116 F HN 0.823 nan 8.300 nan 0.000 0.455 117 A N 1.700 124.839 122.820 0.531 0.000 2.449 117 A HA 0.742 5.062 4.320 0.001 0.000 0.302 117 A C -2.458 175.399 177.584 0.454 0.000 1.048 117 A CA -0.636 51.665 52.037 0.441 0.000 0.708 117 A CB 1.353 20.539 19.000 0.311 0.000 1.274 117 A HN 0.695 nan 8.150 nan 0.000 0.410 118 Y N 1.371 121.811 120.300 0.233 0.000 2.361 118 Y HA 0.437 4.987 4.550 0.001 0.000 0.337 118 Y C -0.181 175.770 175.900 0.084 0.000 0.965 118 Y CA -0.902 57.275 58.100 0.129 0.000 1.091 118 Y CB 1.271 39.755 38.460 0.040 0.000 1.182 118 Y HN 0.892 nan 8.280 nan 0.000 0.450 119 D N 4.409 124.550 120.400 -0.431 0.000 2.737 119 D HA -0.198 4.443 4.640 0.001 0.000 0.233 119 D C 1.234 177.464 176.300 -0.117 0.000 1.155 119 D CA 2.034 55.826 54.000 -0.347 0.000 0.667 119 D CB -1.124 39.365 40.800 -0.518 0.000 1.060 119 D HN 1.243 nan 8.370 nan 0.000 0.427 120 G N -2.113 106.683 108.800 -0.007 0.000 2.179 120 G HA2 -0.364 3.596 3.960 0.001 0.000 0.260 120 G HA3 -0.364 3.596 3.960 0.001 0.000 0.260 120 G C 0.559 175.504 174.900 0.075 0.000 0.977 120 G CA 0.436 45.559 45.100 0.040 0.000 0.641 120 G HN 0.616 nan 8.290 nan 0.000 0.533 121 C N 1.221 120.579 119.300 0.095 0.000 2.391 121 C HA 0.629 5.089 4.460 0.001 0.000 0.339 121 C C 0.366 175.492 174.990 0.227 0.000 1.205 121 C CA -1.205 57.897 59.018 0.139 0.000 1.937 121 C CB 1.269 29.083 27.740 0.123 0.000 2.341 121 C HN 0.462 nan 8.230 nan 0.000 0.516 122 D N 0.207 120.738 120.400 0.218 0.000 2.506 122 D HA 0.034 4.675 4.640 0.001 0.000 0.234 122 D C -0.028 176.481 176.300 0.348 0.000 1.143 122 D CA 0.575 54.734 54.000 0.265 0.000 0.871 122 D CB 0.484 41.404 40.800 0.200 0.000 1.190 122 D HN 0.726 nan 8.370 nan 0.000 0.459 123 Y N 1.856 122.314 120.300 0.264 0.000 2.891 123 Y HA 0.388 4.939 4.550 0.001 0.000 0.228 123 Y C 0.160 176.179 175.900 0.198 0.000 1.000 123 Y CA -0.188 58.063 58.100 0.252 0.000 1.491 123 Y CB 0.708 39.341 38.460 0.288 0.000 1.394 123 Y HN 0.402 nan 8.280 nan 0.000 0.477 124 I N 0.971 121.710 120.570 0.283 0.000 2.722 124 I HA 0.682 4.853 4.170 0.001 0.000 0.295 124 I C -1.787 174.629 176.117 0.500 0.000 1.161 124 I CA -0.963 60.464 61.300 0.212 0.000 1.032 124 I CB 2.032 39.989 38.000 -0.071 0.000 1.244 124 I HN 0.212 nan 8.210 nan 0.000 0.421 125 A N 6.509 129.629 122.820 0.499 0.000 2.414 125 A HA 0.667 4.988 4.320 0.001 0.000 0.306 125 A C -1.521 176.374 177.584 0.519 0.000 1.054 125 A CA -0.572 51.761 52.037 0.493 0.000 0.724 125 A CB 1.584 20.760 19.000 0.293 0.000 1.267 125 A HN 0.672 nan 8.150 nan 0.000 0.418 126 L N 2.246 123.634 121.223 0.275 0.000 2.410 126 L HA 0.209 4.549 4.340 0.001 0.000 0.273 126 L C 0.386 177.149 176.870 -0.179 0.000 1.144 126 L CA 0.405 55.022 54.840 -0.371 0.000 0.863 126 L CB -0.306 41.431 42.059 -0.538 0.000 1.140 126 L HN 0.809 nan 8.230 nan 0.000 0.463 127 N N 2.863 121.435 118.700 -0.215 0.000 2.326 127 N HA -0.023 4.718 4.740 0.001 0.000 0.239 127 N C 0.725 176.137 175.510 -0.162 0.000 1.301 127 N CA 0.276 53.252 53.050 -0.122 0.000 0.909 127 N CB 0.356 38.789 38.487 -0.089 0.000 1.156 127 N HN 0.779 nan 8.380 nan 0.000 0.462 128 E N 0.500 120.622 120.200 -0.130 0.000 2.268 128 E HA -0.231 4.119 4.350 0.001 0.000 0.195 128 E C 0.681 177.203 176.600 -0.131 0.000 0.995 128 E CA 1.257 57.564 56.400 -0.156 0.000 0.836 128 E CB 0.029 29.656 29.700 -0.122 0.000 0.763 128 E HN 0.660 nan 8.360 nan 0.000 0.491 129 D N 0.770 121.105 120.400 -0.109 0.000 2.263 129 D HA -0.221 4.419 4.640 0.001 0.000 0.208 129 D C 1.127 177.365 176.300 -0.104 0.000 0.971 129 D CA 0.804 54.751 54.000 -0.089 0.000 0.867 129 D CB -0.422 40.337 40.800 -0.068 0.000 0.929 129 D HN 0.418 nan 8.370 nan 0.000 0.492 130 L N -1.644 119.487 121.223 -0.153 0.000 3.865 130 L HA -0.281 4.060 4.340 0.001 0.000 0.408 130 L C 0.966 177.749 176.870 -0.146 0.000 1.209 130 L CA 0.423 55.165 54.840 -0.164 0.000 0.940 130 L CB -1.638 40.362 42.059 -0.099 0.000 1.971 130 L HN 0.166 nan 8.230 nan 0.000 0.899 131 R N -1.519 118.879 120.500 -0.171 0.000 2.646 131 R HA 0.155 4.495 4.340 0.001 0.000 0.226 131 R C 0.709 176.932 176.300 -0.129 0.000 0.928 131 R CA 0.929 56.969 56.100 -0.100 0.000 1.010 131 R CB 0.887 31.163 30.300 -0.039 0.000 1.516 131 R HN 0.489 nan 8.270 nan 0.000 0.621 132 T N -2.326 112.103 114.554 -0.208 0.000 2.930 132 T HA 0.606 4.956 4.350 0.001 0.000 0.290 132 T C -1.064 173.475 174.700 -0.269 0.000 1.052 132 T CA -0.731 61.296 62.100 -0.121 0.000 1.017 132 T CB 1.778 70.650 68.868 0.006 0.000 1.137 132 T HN 0.084 nan 8.240 nan 0.000 0.511 133 W N -0.120 121.253 121.300 0.122 0.000 2.781 133 W HA 0.605 5.266 4.660 0.001 0.000 0.345 133 W C -0.507 176.061 176.519 0.080 0.000 1.085 133 W CA -0.739 56.687 57.345 0.135 0.000 1.198 133 W CB 2.220 31.786 29.460 0.177 0.000 1.423 133 W HN 0.629 nan 8.180 nan 0.000 0.532 134 T N 2.286 117.042 114.554 0.336 0.000 2.786 134 T HA 0.650 5.000 4.350 0.001 0.000 0.283 134 T C -0.510 174.280 174.700 0.151 0.000 0.992 134 T CA -0.463 61.752 62.100 0.192 0.000 0.954 134 T CB 0.861 69.816 68.868 0.145 0.000 0.934 134 T HN 0.477 nan 8.240 nan 0.000 0.440 135 A N 2.090 124.945 122.820 0.059 0.000 2.288 135 A HA 0.760 5.080 4.320 0.001 0.000 0.320 135 A C 1.305 178.867 177.584 -0.037 0.000 1.217 135 A CA -0.592 51.410 52.037 -0.058 0.000 0.840 135 A CB 0.622 19.540 19.000 -0.136 0.000 1.179 135 A HN 0.951 nan 8.150 nan 0.000 0.504 136 A N 2.198 124.993 122.820 -0.042 0.000 2.015 136 A HA 0.250 4.570 4.320 0.001 0.000 0.219 136 A C 0.791 178.392 177.584 0.028 0.000 1.163 136 A CA 1.946 54.000 52.037 0.029 0.000 0.646 136 A CB -0.386 18.668 19.000 0.090 0.000 0.806 136 A HN 0.959 nan 8.150 nan 0.000 0.448 137 D N -4.587 115.802 120.400 -0.018 0.000 2.946 137 D HA 0.247 4.887 4.640 0.001 0.000 0.337 137 D C 0.715 176.975 176.300 -0.067 0.000 1.332 137 D CA -0.622 53.383 54.000 0.009 0.000 0.935 137 D CB -0.361 40.510 40.800 0.118 0.000 1.440 137 D HN -0.155 nan 8.370 nan 0.000 0.540 138 M N 0.024 119.588 119.600 -0.061 0.000 2.067 138 M HA -0.038 4.443 4.480 0.001 0.000 0.260 138 M C 2.130 178.295 176.300 -0.225 0.000 1.069 138 M CA 2.310 57.535 55.300 -0.124 0.000 1.117 138 M CB -1.357 31.182 32.600 -0.102 0.000 1.334 138 M HN 0.675 nan 8.290 nan 0.000 0.407 139 A N 0.278 122.932 122.820 -0.276 0.000 1.883 139 A HA -0.039 4.281 4.320 0.001 0.000 0.217 139 A C 2.359 179.750 177.584 -0.323 0.000 1.186 139 A CA 2.217 54.020 52.037 -0.392 0.000 0.624 139 A CB -0.993 17.646 19.000 -0.603 0.000 0.822 139 A HN 0.523 nan 8.150 nan 0.000 0.444 140 A N -1.473 121.109 122.820 -0.397 0.000 2.070 140 A HA -0.133 4.187 4.320 0.001 0.000 0.220 140 A C 2.039 179.339 177.584 -0.473 0.000 1.159 140 A CA 1.921 53.491 52.037 -0.779 0.000 0.656 140 A CB -0.405 17.945 19.000 -1.085 0.000 0.800 140 A HN 0.525 nan 8.150 nan 0.000 0.453 141 Q N 0.104 119.706 119.800 -0.331 0.000 2.119 141 Q HA -0.075 4.265 4.340 0.001 0.000 0.201 141 Q C 1.761 177.598 176.000 -0.272 0.000 0.972 141 Q CA 1.550 57.204 55.803 -0.248 0.000 0.847 141 Q CB -0.451 28.178 28.738 -0.181 0.000 0.903 141 Q HN 0.745 nan 8.270 nan 0.000 0.433 142 I N -0.433 119.926 120.570 -0.352 0.000 2.118 142 I HA -0.369 3.801 4.170 0.001 0.000 0.241 142 I C 1.957 177.883 176.117 -0.318 0.000 1.070 142 I CA 1.769 62.840 61.300 -0.383 0.000 1.327 142 I CB -0.742 36.846 38.000 -0.687 0.000 1.034 142 I HN 0.213 nan 8.210 nan 0.000 0.405 143 T N 0.200 114.542 114.554 -0.353 0.000 2.746 143 T HA -0.225 4.125 4.350 0.001 0.000 0.267 143 T C 1.988 176.316 174.700 -0.620 0.000 1.039 143 T CA 1.382 63.170 62.100 -0.520 0.000 1.142 143 T CB -0.352 68.157 68.868 -0.598 0.000 0.866 143 T HN 0.321 nan 8.240 nan 0.000 0.444 144 R N 0.978 121.206 120.500 -0.453 0.000 2.073 144 R HA -0.073 4.268 4.340 0.001 0.000 0.234 144 R C 2.592 178.814 176.300 -0.130 0.000 1.134 144 R CA 1.320 57.242 56.100 -0.298 0.000 0.952 144 R CB -0.054 30.153 30.300 -0.155 0.000 0.850 144 R HN 0.360 nan 8.270 nan 0.000 0.433 145 R N 0.331 120.762 120.500 -0.115 0.000 2.070 145 R HA -0.117 4.224 4.340 0.001 0.000 0.233 145 R C 2.475 178.773 176.300 -0.003 0.000 1.137 145 R CA 1.529 57.603 56.100 -0.043 0.000 0.945 145 R CB -0.382 29.880 30.300 -0.063 0.000 0.845 145 R HN 0.181 nan 8.270 nan 0.000 0.430 146 K N 0.044 120.428 120.400 -0.026 0.000 2.044 146 K HA -0.209 4.112 4.320 0.001 0.000 0.210 146 K C 1.794 178.509 176.600 0.192 0.000 1.049 146 K CA 1.665 57.987 56.287 0.059 0.000 0.927 146 K CB -0.087 32.445 32.500 0.053 0.000 0.713 146 K HN 0.195 nan 8.250 nan 0.000 0.443 147 W N 1.372 122.579 121.300 -0.155 0.000 2.467 147 W HA -0.033 4.628 4.660 0.001 0.000 0.275 147 W C 1.847 178.349 176.519 -0.029 0.000 1.239 147 W CA 0.616 57.855 57.345 -0.177 0.000 1.266 147 W CB -0.412 28.756 29.460 -0.487 0.000 1.112 147 W HN 0.262 nan 8.180 nan 0.000 0.576 148 E N -0.364 119.967 120.200 0.217 0.000 2.107 148 E HA -0.200 4.150 4.350 0.001 0.000 0.191 148 E C 1.988 178.673 176.600 0.142 0.000 0.982 148 E CA 1.199 57.731 56.400 0.219 0.000 0.809 148 E CB -0.231 29.578 29.700 0.182 0.000 0.756 148 E HN 0.382 nan 8.360 nan 0.000 0.459 149 Q N -0.122 119.737 119.800 0.099 0.000 2.172 149 Q HA 0.002 4.342 4.340 0.001 0.000 0.200 149 Q C 1.753 177.780 176.000 0.043 0.000 0.964 149 Q CA 1.106 56.945 55.803 0.060 0.000 0.855 149 Q CB 0.134 28.895 28.738 0.039 0.000 0.918 149 Q HN 0.159 nan 8.270 nan 0.000 0.444 150 A N 0.100 122.944 122.820 0.041 0.000 2.307 150 A HA 0.357 4.677 4.320 0.001 0.000 0.218 150 A C 1.297 178.853 177.584 -0.047 0.000 1.228 150 A CA 0.522 52.546 52.037 -0.022 0.000 0.857 150 A CB -0.242 18.722 19.000 -0.059 0.000 0.897 150 A HN 0.397 nan 8.150 nan 0.000 0.495 151 G N -1.196 107.619 108.800 0.025 0.000 2.221 151 G HA2 -0.121 3.839 3.960 0.001 0.000 0.265 151 G HA3 -0.121 3.839 3.960 0.001 0.000 0.265 151 G C 1.088 176.001 174.900 0.023 0.000 1.041 151 G CA 0.861 45.988 45.100 0.045 0.000 0.807 151 G HN 1.364 nan 8.290 nan 0.000 0.502 152 A N -0.106 122.710 122.820 -0.006 0.000 1.917 152 A HA 0.210 4.530 4.320 0.001 0.000 0.219 152 A C 2.897 180.620 177.584 0.232 0.000 1.182 152 A CA 2.788 54.732 52.037 -0.156 0.000 0.633 152 A CB -0.898 17.817 19.000 -0.475 0.000 0.819 152 A HN 1.935 nan 8.150 nan 0.000 0.448 153 A N -0.350 122.799 122.820 0.549 0.000 1.892 153 A HA -0.208 4.113 4.320 0.001 0.000 0.218 153 A C 1.887 179.587 177.584 0.192 0.000 1.188 153 A CA 2.157 54.423 52.037 0.381 0.000 0.631 153 A CB -0.552 18.551 19.000 0.171 0.000 0.822 153 A HN 0.508 nan 8.150 nan 0.000 0.447 154 E N -1.715 118.568 120.200 0.138 0.000 2.204 154 E HA -0.107 4.244 4.350 0.001 0.000 0.194 154 E C 1.678 178.326 176.600 0.080 0.000 0.989 154 E CA 1.140 57.591 56.400 0.085 0.000 0.824 154 E CB -0.433 29.307 29.700 0.067 0.000 0.756 154 E HN 0.812 nan 8.360 nan 0.000 0.477 155 Y N -0.492 119.742 120.300 -0.110 0.000 2.133 155 Y HA -0.299 4.251 4.550 0.001 0.000 0.287 155 Y C 1.575 177.379 175.900 -0.161 0.000 1.134 155 Y CA 1.607 59.579 58.100 -0.213 0.000 1.133 155 Y CB -0.209 37.999 38.460 -0.419 0.000 0.987 155 Y HN 0.035 nan 8.280 nan 0.000 0.502 156 Y N 0.414 120.773 120.300 0.098 0.000 2.224 156 Y HA -0.205 4.345 4.550 0.001 0.000 0.289 156 Y C 2.704 178.615 175.900 0.019 0.000 1.146 156 Y CA 1.645 59.757 58.100 0.019 0.000 1.182 156 Y CB -0.934 37.612 38.460 0.144 0.000 0.983 156 Y HN 0.127 nan 8.280 nan 0.000 0.524 157 R N 0.829 121.423 120.500 0.156 0.000 2.105 157 R HA -0.191 4.150 4.340 0.001 0.000 0.239 157 R C 2.283 178.603 176.300 0.032 0.000 1.135 157 R CA 1.451 57.593 56.100 0.069 0.000 0.967 157 R CB -0.520 29.801 30.300 0.035 0.000 0.861 157 R HN 0.264 nan 8.270 nan 0.000 0.442 158 A N 0.092 122.918 122.820 0.011 0.000 1.908 158 A HA -0.221 4.099 4.320 0.001 0.000 0.218 158 A C 2.065 179.655 177.584 0.011 0.000 1.181 158 A CA 1.455 53.487 52.037 -0.009 0.000 0.627 158 A CB -0.925 18.049 19.000 -0.043 0.000 0.818 158 A HN 0.662 nan 8.150 nan 0.000 0.445 159 Y N 0.493 120.734 120.300 -0.097 0.000 2.153 159 Y HA -0.095 4.456 4.550 0.001 0.000 0.289 159 Y C 1.951 177.862 175.900 0.018 0.000 1.127 159 Y CA 1.718 59.778 58.100 -0.066 0.000 1.131 159 Y CB -0.474 37.904 38.460 -0.136 0.000 0.995 159 Y HN 0.186 nan 8.280 nan 0.000 0.505 160 L N 0.196 121.358 121.223 -0.102 0.000 2.079 160 L HA -0.238 4.102 4.340 0.001 0.000 0.210 160 L C 2.325 179.117 176.870 -0.130 0.000 1.081 160 L CA 1.960 56.720 54.840 -0.133 0.000 0.752 160 L CB -0.562 41.525 42.059 0.048 0.000 0.896 160 L HN 0.315 nan 8.230 nan 0.000 0.433 161 E N -0.651 119.501 120.200 -0.079 0.000 2.216 161 E HA -0.060 4.290 4.350 0.001 0.000 0.192 161 E C 1.820 178.386 176.600 -0.056 0.000 0.988 161 E CA 0.699 57.068 56.400 -0.051 0.000 0.834 161 E CB 0.121 29.804 29.700 -0.028 0.000 0.772 161 E HN 0.564 nan 8.360 nan 0.000 0.479 162 G N 0.472 109.223 108.800 -0.082 0.000 2.534 162 G HA2 -0.089 3.872 3.960 0.001 0.000 0.220 162 G HA3 -0.089 3.872 3.960 0.001 0.000 0.220 162 G C 1.139 176.007 174.900 -0.053 0.000 1.699 162 G CA -0.080 44.991 45.100 -0.048 0.000 0.769 162 G HN 0.061 nan 8.290 nan 0.000 0.632 163 E N -0.392 119.783 120.200 -0.042 0.000 2.070 163 E HA -0.211 4.140 4.350 0.001 0.000 0.197 163 E C 2.461 179.099 176.600 0.064 0.000 1.004 163 E CA 1.434 57.899 56.400 0.108 0.000 0.805 163 E CB -0.268 29.580 29.700 0.247 0.000 0.744 163 E HN 0.348 nan 8.360 nan 0.000 0.451 164 c N -0.166 118.193 118.600 -0.402 0.000 2.413 164 c HA -0.125 4.445 4.570 0.001 0.000 0.276 164 c C 2.648 176.737 174.090 -0.001 0.000 1.236 164 c CA 1.083 57.258 56.329 -0.257 0.000 1.735 164 c CB -0.872 41.359 42.510 -0.465 0.000 2.031 164 c HN 0.327 nan 8.230 nan 0.000 0.474 165 V N 0.509 120.395 119.914 -0.046 0.000 2.358 165 V HA -0.182 3.939 4.120 0.001 0.000 0.246 165 V C 2.396 178.490 176.094 0.001 0.000 1.047 165 V CA 2.385 64.672 62.300 -0.023 0.000 1.035 165 V CB -0.805 31.026 31.823 0.013 0.000 0.658 165 V HN 0.591 nan 8.190 nan 0.000 0.452 166 E N -1.110 119.099 120.200 0.015 0.000 2.072 166 E HA -0.231 4.120 4.350 0.001 0.000 0.191 166 E C 2.031 178.495 176.600 -0.227 0.000 0.985 166 E CA 1.626 57.985 56.400 -0.068 0.000 0.801 166 E CB -0.201 29.421 29.700 -0.129 0.000 0.750 166 E HN 0.711 nan 8.360 nan 0.000 0.452 167 W N 0.565 121.780 121.300 -0.142 0.000 2.402 167 W HA -0.097 4.563 4.660 0.001 0.000 0.286 167 W C 2.085 178.315 176.519 -0.482 0.000 1.221 167 W CA 0.122 57.260 57.345 -0.345 0.000 1.257 167 W CB -0.384 28.974 29.460 -0.171 0.000 1.120 167 W HN 0.131 nan 8.180 nan 0.000 0.551 168 L N 0.243 121.448 121.223 -0.029 0.000 1.989 168 L HA -0.256 4.084 4.340 0.001 0.000 0.211 168 L C 2.102 178.827 176.870 -0.242 0.000 1.071 168 L CA 2.269 57.055 54.840 -0.090 0.000 0.749 168 L CB -1.433 40.534 42.059 -0.154 0.000 0.890 168 L HN 0.091 nan 8.230 nan 0.000 0.431 169 H N -1.422 117.564 119.070 -0.141 0.000 2.387 169 H HA -0.101 4.456 4.556 0.001 0.000 0.299 169 H C 2.313 177.502 175.328 -0.231 0.000 1.090 169 H CA 1.278 57.216 56.048 -0.184 0.000 1.332 169 H CB -0.027 29.639 29.762 -0.160 0.000 1.386 169 H HN 0.186 nan 8.280 nan 0.000 0.516 170 R N 0.494 120.856 120.500 -0.229 0.000 2.080 170 R HA -0.166 4.174 4.340 0.001 0.000 0.236 170 R C 1.636 177.835 176.300 -0.168 0.000 1.137 170 R CA 1.694 57.599 56.100 -0.325 0.000 0.943 170 R CB -0.606 29.306 30.300 -0.647 0.000 0.846 170 R HN 0.402 nan 8.270 nan 0.000 0.431 171 Y N 0.817 121.126 120.300 0.014 0.000 2.224 171 Y HA -0.116 4.434 4.550 0.001 0.000 0.289 171 Y C 2.405 178.158 175.900 -0.244 0.000 1.146 171 Y CA 0.735 58.844 58.100 0.014 0.000 1.182 171 Y CB -0.810 37.671 38.460 0.036 0.000 0.983 171 Y HN -0.007 nan 8.280 nan 0.000 0.524 172 L N -0.052 121.078 121.223 -0.155 0.000 2.083 172 L HA -0.233 4.107 4.340 0.001 0.000 0.209 172 L C 2.523 179.231 176.870 -0.270 0.000 1.083 172 L CA 1.609 56.263 54.840 -0.310 0.000 0.752 172 L CB -0.483 41.374 42.059 -0.338 0.000 0.899 172 L HN 0.153 nan 8.230 nan 0.000 0.433 173 K N 0.121 120.421 120.400 -0.168 0.000 2.097 173 K HA -0.148 4.173 4.320 0.001 0.000 0.205 173 K C 1.897 178.422 176.600 -0.124 0.000 1.050 173 K CA 1.193 57.401 56.287 -0.132 0.000 0.938 173 K CB 0.097 32.537 32.500 -0.101 0.000 0.718 173 K HN 0.255 nan 8.250 nan 0.000 0.442 174 N N 0.510 119.158 118.700 -0.087 0.000 2.166 174 N HA -0.082 4.659 4.740 0.001 0.000 0.186 174 N C 0.997 176.389 175.510 -0.196 0.000 1.019 174 N CA 1.128 54.176 53.050 -0.004 0.000 0.856 174 N CB -0.640 37.998 38.487 0.252 0.000 0.993 174 N HN 0.250 nan 8.380 nan 0.000 0.426 175 G N 0.000 108.418 108.800 -0.637 0.000 5.446 175 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 175 G CA 0.000 44.444 45.100 -1.093 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925