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 3e3q_1_P DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.841 174.900 -0.098 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 2 P HA 0.372 nan 4.420 nan 0.000 0.274 2 P C -0.922 176.239 177.300 -0.232 0.000 1.237 2 P CA -0.006 63.057 63.100 -0.062 0.000 0.793 2 P CB 1.097 32.790 31.700 -0.012 0.000 0.977 3 H N -0.850 118.236 119.070 0.028 0.000 2.907 3 H HA 0.550 5.105 4.556 -0.001 0.000 0.361 3 H C -0.203 175.161 175.328 0.061 0.000 1.194 3 H CA -0.531 55.532 56.048 0.025 0.000 1.152 3 H CB 2.372 32.128 29.762 -0.010 0.000 1.867 3 H HN 0.581 nan 8.280 nan 0.000 0.561 4 S N 0.729 116.555 115.700 0.209 0.000 2.570 4 S HA 0.579 5.049 4.470 -0.001 0.000 0.270 4 S C -0.955 173.756 174.600 0.184 0.000 1.149 4 S CA -0.951 57.359 58.200 0.184 0.000 0.837 4 S CB 2.721 66.009 63.200 0.146 0.000 1.124 4 S HN 0.616 nan 8.310 nan 0.000 0.465 5 M N 1.566 121.296 119.600 0.218 0.000 2.457 5 M HA 0.805 5.285 4.480 -0.001 0.000 0.300 5 M C -1.570 174.877 176.300 0.245 0.000 1.141 5 M CA -0.378 55.069 55.300 0.245 0.000 0.901 5 M CB 1.974 34.783 32.600 0.349 0.000 1.687 5 M HN 0.876 nan 8.290 nan 0.000 0.449 6 R N 2.373 122.991 120.500 0.196 0.000 2.584 6 R HA 0.560 4.899 4.340 -0.001 0.000 0.276 6 R C -2.500 173.794 176.300 -0.009 0.000 1.046 6 R CA -0.410 55.750 56.100 0.101 0.000 0.906 6 R CB 1.498 31.851 30.300 0.089 0.000 1.215 6 R HN 0.689 nan 8.270 nan 0.000 0.449 7 Y N 2.712 122.814 120.300 -0.330 0.000 2.409 7 Y HA 0.481 5.030 4.550 -0.001 0.000 0.343 7 Y C -0.898 174.730 175.900 -0.453 0.000 0.973 7 Y CA -0.460 57.417 58.100 -0.371 0.000 1.064 7 Y CB 2.013 40.019 38.460 -0.757 0.000 1.207 7 Y HN 0.475 nan 8.280 nan 0.000 0.452 8 Y N 1.780 122.106 120.300 0.042 0.000 2.338 8 Y HA 0.380 4.930 4.550 -0.001 0.000 0.328 8 Y C -0.395 175.515 175.900 0.017 0.000 0.965 8 Y CA -0.987 57.138 58.100 0.041 0.000 1.208 8 Y CB 1.328 39.837 38.460 0.082 0.000 1.132 8 Y HN 0.486 nan 8.280 nan 0.000 0.469 9 E N 2.390 122.696 120.200 0.175 0.000 2.166 9 E HA 0.533 4.882 4.350 -0.001 0.000 0.275 9 E C -0.763 175.796 176.600 -0.068 0.000 0.941 9 E CA -0.835 55.593 56.400 0.048 0.000 0.784 9 E CB 1.731 31.673 29.700 0.403 0.000 1.115 9 E HN 0.548 nan 8.360 nan 0.000 0.399 10 T N -1.066 113.284 114.554 -0.339 0.000 2.921 10 T HA 0.679 5.028 4.350 -0.001 0.000 0.297 10 T C -0.712 173.747 174.700 -0.402 0.000 1.013 10 T CA -0.982 60.947 62.100 -0.286 0.000 0.990 10 T CB 1.607 70.413 68.868 -0.102 0.000 1.023 10 T HN 0.435 nan 8.240 nan 0.000 0.447 11 A N 2.552 125.146 122.820 -0.378 0.000 2.318 11 A HA 0.782 5.101 4.320 -0.001 0.000 0.317 11 A C -0.041 177.547 177.584 0.007 0.000 1.159 11 A CA -0.818 51.121 52.037 -0.162 0.000 0.799 11 A CB 1.141 20.059 19.000 -0.136 0.000 1.194 11 A HN 0.855 nan 8.150 nan 0.000 0.479 12 T N 2.264 116.836 114.554 0.030 0.000 2.847 12 T HA 0.519 4.868 4.350 -0.001 0.000 0.291 12 T C -0.023 174.714 174.700 0.061 0.000 0.998 12 T CA -0.341 61.786 62.100 0.044 0.000 0.967 12 T CB 1.009 69.881 68.868 0.007 0.000 0.954 12 T HN 0.904 nan 8.240 nan 0.000 0.441 13 S N 4.154 119.906 115.700 0.087 0.000 2.525 13 S HA 0.765 5.234 4.470 -0.001 0.000 0.290 13 S C -0.367 174.262 174.600 0.049 0.000 1.152 13 S CA -1.069 57.180 58.200 0.082 0.000 1.072 13 S CB 1.415 64.686 63.200 0.119 0.000 1.027 13 S HN 0.623 nan 8.310 nan 0.000 0.500 14 R N 0.985 121.504 120.500 0.031 0.000 2.574 14 R HA 0.401 4.741 4.340 -0.001 0.000 0.288 14 R C -1.115 175.191 176.300 0.009 0.000 1.004 14 R CA -1.060 55.044 56.100 0.006 0.000 0.895 14 R CB 1.323 31.619 30.300 -0.006 0.000 1.191 14 R HN 0.694 nan 8.270 nan 0.000 0.444 15 R N 1.324 121.824 120.500 -0.000 0.000 4.360 15 R HA -0.164 4.175 4.340 -0.001 0.000 0.119 15 R C 1.001 177.308 176.300 0.010 0.000 0.311 15 R CA 1.045 57.148 56.100 0.005 0.000 0.816 15 R CB -1.414 28.881 30.300 -0.007 0.000 1.070 15 R HN 1.050 nan 8.270 nan 0.000 0.227 16 G N 2.337 111.148 108.800 0.018 0.000 2.352 16 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.295 16 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.295 16 G C 0.316 175.224 174.900 0.014 0.000 0.991 16 G CA 0.698 45.808 45.100 0.017 0.000 0.796 16 G HN 0.605 nan 8.290 nan 0.000 0.511 17 L N 0.454 121.686 121.223 0.015 0.000 2.888 17 L HA 0.427 4.766 4.340 -0.001 0.000 0.237 17 L C 1.754 178.635 176.870 0.018 0.000 1.288 17 L CA 0.091 54.938 54.840 0.012 0.000 1.110 17 L CB -0.911 41.153 42.059 0.008 0.000 1.441 17 L HN 0.694 nan 8.230 nan 0.000 0.474 18 G N 0.429 109.242 108.800 0.020 0.000 2.601 18 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.252 18 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.252 18 G C -0.106 174.813 174.900 0.033 0.000 1.294 18 G CA -0.669 44.445 45.100 0.024 0.000 0.912 18 G HN 0.316 nan 8.290 nan 0.000 0.574 19 E N 2.254 122.475 120.200 0.036 0.000 2.398 19 E HA 0.311 4.661 4.350 -0.001 0.000 0.263 19 E C -1.274 175.362 176.600 0.060 0.000 1.046 19 E CA -0.722 55.707 56.400 0.048 0.000 0.908 19 E CB 0.145 29.874 29.700 0.049 0.000 0.963 19 E HN 0.523 nan 8.360 nan 0.000 0.431 20 P HA -0.003 nan 4.420 nan 0.000 0.269 20 P C -0.198 177.162 177.300 0.100 0.000 1.217 20 P CA -0.013 63.140 63.100 0.089 0.000 0.783 20 P CB 0.707 32.477 31.700 0.116 0.000 0.898 21 R N 1.621 122.171 120.500 0.082 0.000 2.265 21 R HA 0.284 4.623 4.340 -0.001 0.000 0.319 21 R C -1.227 175.142 176.300 0.114 0.000 1.006 21 R CA -0.609 55.541 56.100 0.084 0.000 0.880 21 R CB 0.260 30.578 30.300 0.030 0.000 1.077 21 R HN 0.554 nan 8.270 nan 0.000 0.454 22 Y N 3.449 123.770 120.300 0.035 0.000 2.352 22 Y HA 0.373 4.922 4.550 -0.001 0.000 0.339 22 Y C -0.973 174.982 175.900 0.091 0.000 0.992 22 Y CA -0.203 57.915 58.100 0.029 0.000 1.100 22 Y CB 1.740 40.257 38.460 0.095 0.000 1.192 22 Y HN 0.735 nan 8.280 nan 0.000 0.458 23 T N 1.435 115.589 114.554 -0.667 0.000 2.903 23 T HA 0.635 4.984 4.350 -0.001 0.000 0.299 23 T C -1.044 173.256 174.700 -0.667 0.000 1.093 23 T CA -1.039 60.788 62.100 -0.454 0.000 1.002 23 T CB 1.592 70.324 68.868 -0.227 0.000 1.127 23 T HN 0.553 nan 8.240 nan 0.000 0.488 24 S N 0.717 116.214 115.700 -0.338 0.000 2.668 24 S HA 0.648 5.117 4.470 -0.001 0.000 0.277 24 S C -1.397 173.191 174.600 -0.019 0.000 1.170 24 S CA -0.613 57.489 58.200 -0.163 0.000 0.994 24 S CB 1.302 64.452 63.200 -0.084 0.000 1.051 24 S HN 1.176 nan 8.310 nan 0.000 0.484 25 V N 4.436 124.348 119.914 -0.003 0.000 2.735 25 V HA 0.968 5.088 4.120 -0.001 0.000 0.310 25 V C 0.168 176.083 176.094 -0.299 0.000 1.061 25 V CA 0.084 62.283 62.300 -0.168 0.000 0.913 25 V CB 1.653 33.309 31.823 -0.279 0.000 1.005 25 V HN 1.033 nan 8.190 nan 0.000 0.428 26 G N 4.574 113.006 108.800 -0.613 0.000 2.448 26 G HA2 0.690 4.650 3.960 -0.001 0.000 0.324 26 G HA3 0.690 4.650 3.960 -0.001 0.000 0.324 26 G C -2.007 172.574 174.900 -0.532 0.000 1.203 26 G CA -0.467 44.094 45.100 -0.897 0.000 0.954 26 G HN 0.667 nan 8.290 nan 0.000 0.480 27 Y N 0.337 120.720 120.300 0.138 0.000 2.391 27 Y HA 0.489 5.038 4.550 -0.001 0.000 0.341 27 Y C -0.110 175.877 175.900 0.144 0.000 0.965 27 Y CA -0.877 57.379 58.100 0.259 0.000 1.067 27 Y CB 2.739 41.282 38.460 0.137 0.000 1.199 27 Y HN 0.343 nan 8.280 nan 0.000 0.450 28 V N 4.240 124.239 119.914 0.142 0.000 2.398 28 V HA 0.316 4.435 4.120 -0.001 0.000 0.286 28 V C -0.107 176.061 176.094 0.124 0.000 1.026 28 V CA -0.563 61.720 62.300 -0.029 0.000 0.868 28 V CB 1.040 32.710 31.823 -0.254 0.000 0.982 28 V HN 0.973 nan 8.190 nan 0.000 0.443 29 D N 3.069 123.548 120.400 0.133 0.000 3.845 29 D HA -0.221 4.419 4.640 -0.001 0.000 0.144 29 D C 0.432 176.800 176.300 0.113 0.000 0.889 29 D CA 1.760 55.833 54.000 0.121 0.000 1.096 29 D CB -0.349 40.528 40.800 0.127 0.000 0.515 29 D HN 0.738 nan 8.370 nan 0.000 0.525 30 D N 1.207 121.668 120.400 0.102 0.000 2.788 30 D HA 0.222 4.861 4.640 -0.001 0.000 0.289 30 D C -0.687 175.704 176.300 0.152 0.000 1.340 30 D CA -0.047 53.996 54.000 0.072 0.000 0.831 30 D CB 0.337 41.135 40.800 -0.002 0.000 1.103 30 D HN 0.052 nan 8.370 nan 0.000 0.476 31 K N 0.987 121.544 120.400 0.262 0.000 2.376 31 K HA 0.241 4.561 4.320 -0.001 0.000 0.257 31 K C -0.093 176.752 176.600 0.407 0.000 0.939 31 K CA -0.663 55.802 56.287 0.296 0.000 0.809 31 K CB 2.293 34.940 32.500 0.244 0.000 1.121 31 K HN -0.082 nan 8.250 nan 0.000 0.425 32 E N 3.050 123.454 120.200 0.339 0.000 2.324 32 E HA 0.034 4.383 4.350 -0.001 0.000 0.271 32 E C -0.448 176.193 176.600 0.069 0.000 1.028 32 E CA -0.096 56.320 56.400 0.027 0.000 0.890 32 E CB 0.305 29.938 29.700 -0.112 0.000 1.004 32 E HN 0.634 nan 8.360 nan 0.000 0.431 33 F N 3.338 123.142 119.950 -0.243 0.000 2.789 33 F HA 0.397 4.924 4.527 -0.001 0.000 0.320 33 F C -0.546 175.122 175.800 -0.221 0.000 1.079 33 F CA -0.489 57.324 58.000 -0.312 0.000 1.205 33 F CB 0.386 39.146 39.000 -0.400 0.000 1.046 33 F HN 0.233 nan 8.300 nan 0.000 0.586 34 V N 1.227 120.635 119.914 -0.844 0.000 3.087 34 V HA 0.715 4.834 4.120 -0.001 0.000 0.306 34 V C -1.469 174.485 176.094 -0.235 0.000 1.187 34 V CA -0.679 61.333 62.300 -0.481 0.000 0.999 34 V CB 2.484 33.890 31.823 -0.695 0.000 1.049 34 V HN 0.427 nan 8.190 nan 0.000 0.431 35 R N 3.479 124.020 120.500 0.067 0.000 2.664 35 R HA 0.527 4.867 4.340 -0.001 0.000 0.266 35 R C -2.673 173.630 176.300 0.005 0.000 1.046 35 R CA -0.435 55.674 56.100 0.014 0.000 0.885 35 R CB 2.096 32.333 30.300 -0.104 0.000 1.254 35 R HN 0.686 nan 8.270 nan 0.000 0.465 36 F N 2.389 122.122 119.950 -0.361 0.000 2.581 36 F HA 0.484 5.011 4.527 -0.001 0.000 0.311 36 F C -1.712 173.914 175.800 -0.289 0.000 1.113 36 F CA -0.644 57.076 58.000 -0.466 0.000 0.935 36 F CB 2.040 40.430 39.000 -1.017 0.000 1.232 36 F HN 0.427 nan 8.300 nan 0.000 0.445 37 D N 2.680 122.666 120.400 -0.689 0.000 2.788 37 D HA 0.186 4.825 4.640 -0.001 0.000 0.247 37 D C 0.304 176.310 176.300 -0.489 0.000 1.236 37 D CA 0.070 53.843 54.000 -0.378 0.000 0.898 37 D CB 2.383 43.026 40.800 -0.261 0.000 1.401 37 D HN 0.599 nan 8.370 nan 0.000 0.549 38 S N 2.069 117.717 115.700 -0.087 0.000 2.489 38 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 38 S C 1.011 175.587 174.600 -0.040 0.000 0.995 38 S CA 0.554 58.770 58.200 0.027 0.000 0.934 38 S CB 0.237 63.605 63.200 0.279 0.000 0.771 38 S HN 0.310 nan 8.310 nan 0.000 0.522 39 D N 2.105 122.465 120.400 -0.067 0.000 2.355 39 D HA 0.384 5.024 4.640 -0.001 0.000 0.218 39 D C 0.796 177.041 176.300 -0.092 0.000 1.004 39 D CA 0.369 54.333 54.000 -0.060 0.000 0.880 39 D CB 0.056 40.823 40.800 -0.054 0.000 0.911 39 D HN 0.614 nan 8.370 nan 0.000 0.528 40 A N 1.048 123.778 122.820 -0.150 0.000 2.386 40 A HA 0.145 4.464 4.320 -0.001 0.000 0.248 40 A C 1.560 179.075 177.584 -0.116 0.000 1.082 40 A CA -0.295 51.648 52.037 -0.156 0.000 0.789 40 A CB 0.459 19.316 19.000 -0.239 0.000 1.025 40 A HN 0.086 nan 8.150 nan 0.000 0.490 41 E N 1.395 121.539 120.200 -0.094 0.000 2.110 41 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 41 E C 0.427 176.988 176.600 -0.066 0.000 0.988 41 E CA 1.793 58.153 56.400 -0.066 0.000 0.804 41 E CB -0.314 29.352 29.700 -0.057 0.000 0.745 41 E HN 0.715 nan 8.360 nan 0.000 0.458 42 N N 1.078 119.724 118.700 -0.090 0.000 2.804 42 N HA 0.235 4.974 4.740 -0.001 0.000 0.251 42 N C -2.717 172.710 175.510 -0.138 0.000 1.250 42 N CA -1.845 51.156 53.050 -0.081 0.000 0.820 42 N CB 1.041 39.490 38.487 -0.062 0.000 1.156 42 N HN -0.205 nan 8.380 nan 0.000 0.512 43 P HA 0.031 nan 4.420 nan 0.000 0.260 43 P C -0.934 176.226 177.300 -0.234 0.000 1.185 43 P CA 0.586 63.469 63.100 -0.361 0.000 0.763 43 P CB 0.400 31.995 31.700 -0.176 0.000 0.776 44 R N 2.238 122.500 120.500 -0.395 0.000 2.664 44 R HA 0.303 4.642 4.340 -0.001 0.000 0.266 44 R C -1.280 175.083 176.300 0.104 0.000 1.046 44 R CA -0.828 55.286 56.100 0.022 0.000 0.885 44 R CB 1.143 31.459 30.300 0.027 0.000 1.254 44 R HN 0.278 nan 8.270 nan 0.000 0.465 45 Y N 1.502 122.043 120.300 0.402 0.000 2.359 45 Y HA 0.211 4.760 4.550 -0.001 0.000 0.334 45 Y C 0.105 176.172 175.900 0.278 0.000 1.058 45 Y CA 0.602 58.955 58.100 0.422 0.000 1.244 45 Y CB 1.013 39.739 38.460 0.444 0.000 1.187 45 Y HN 0.381 nan 8.280 nan 0.000 0.510 46 E N 5.719 126.090 120.200 0.285 0.000 2.343 46 E HA 0.352 4.701 4.350 -0.001 0.000 0.270 46 E C -2.717 173.801 176.600 -0.137 0.000 0.895 46 E CA -2.525 53.774 56.400 -0.169 0.000 0.767 46 E CB 2.092 31.663 29.700 -0.216 0.000 1.248 46 E HN 0.288 nan 8.360 nan 0.000 0.440 47 P HA 0.014 nan 4.420 nan 0.000 0.271 47 P C -0.419 176.789 177.300 -0.153 0.000 1.220 47 P CA -0.010 63.017 63.100 -0.122 0.000 0.768 47 P CB 1.026 32.624 31.700 -0.169 0.000 0.848 48 Q N 1.251 120.963 119.800 -0.148 0.000 2.319 48 Q HA 0.169 4.508 4.340 -0.001 0.000 0.209 48 Q C 0.676 176.576 176.000 -0.167 0.000 0.884 48 Q CA 0.298 56.010 55.803 -0.151 0.000 0.938 48 Q CB 0.449 29.099 28.738 -0.147 0.000 1.098 48 Q HN 0.489 nan 8.270 nan 0.000 0.517 49 V N -3.163 116.599 119.914 -0.254 0.000 2.971 49 V HA 0.433 4.552 4.120 -0.001 0.000 0.309 49 V C -2.150 173.753 176.094 -0.319 0.000 1.130 49 V CA -1.862 60.248 62.300 -0.317 0.000 0.964 49 V CB 2.306 33.807 31.823 -0.537 0.000 1.029 49 V HN -0.236 nan 8.190 nan 0.000 0.427 50 P HA -0.156 nan 4.420 nan 0.000 0.215 50 P C 1.618 178.943 177.300 0.042 0.000 1.157 50 P CA 2.340 65.414 63.100 -0.043 0.000 0.874 50 P CB -0.145 31.575 31.700 0.032 0.000 0.790 51 W N -1.182 120.174 121.300 0.093 0.000 2.538 51 W HA 0.003 4.662 4.660 -0.001 0.000 0.254 51 W C 1.223 177.831 176.519 0.148 0.000 1.249 51 W CA 0.099 57.505 57.345 0.102 0.000 1.253 51 W CB -1.459 28.050 29.460 0.081 0.000 1.130 51 W HN -0.110 nan 8.180 nan 0.000 0.618 52 M N 1.255 120.891 119.600 0.060 0.000 2.541 52 M HA -0.008 4.472 4.480 -0.001 0.000 0.252 52 M C 1.444 177.972 176.300 0.380 0.000 1.125 52 M CA 0.924 56.354 55.300 0.216 0.000 1.091 52 M CB -0.564 32.065 32.600 0.048 0.000 1.420 52 M HN 0.130 nan 8.290 nan 0.000 0.486 53 E N 0.612 120.956 120.200 0.240 0.000 2.418 53 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 53 E C 1.204 177.962 176.600 0.263 0.000 1.026 53 E CA 0.453 56.985 56.400 0.220 0.000 0.862 53 E CB -0.052 29.701 29.700 0.088 0.000 0.799 53 E HN 0.647 nan 8.360 nan 0.000 0.518 54 Q N 1.036 120.992 119.800 0.261 0.000 2.239 54 Q HA 0.104 4.444 4.340 -0.001 0.000 0.219 54 Q C -0.304 175.814 176.000 0.197 0.000 0.901 54 Q CA 0.173 56.103 55.803 0.212 0.000 0.949 54 Q CB 0.280 29.132 28.738 0.190 0.000 1.038 54 Q HN -0.059 nan 8.270 nan 0.000 0.458 55 E N 1.089 121.440 120.200 0.251 0.000 2.183 55 E HA 0.351 4.700 4.350 -0.001 0.000 0.271 55 E C 0.016 176.771 176.600 0.259 0.000 0.919 55 E CA -0.527 55.926 56.400 0.089 0.000 0.781 55 E CB 1.710 31.173 29.700 -0.394 0.000 1.140 55 E HN 0.427 nan 8.360 nan 0.000 0.402 56 G N 2.747 111.663 108.800 0.194 0.000 2.720 56 G HA2 0.034 3.994 3.960 -0.001 0.000 0.237 56 G HA3 0.034 3.994 3.960 -0.001 0.000 0.237 56 G C -1.658 173.468 174.900 0.377 0.000 1.239 56 G CA -0.709 44.542 45.100 0.252 0.000 0.847 56 G HN 0.312 nan 8.290 nan 0.000 0.593 57 P HA 0.018 nan 4.420 nan 0.000 0.221 57 P C 1.450 178.929 177.300 0.297 0.000 1.150 57 P CA 0.977 64.289 63.100 0.354 0.000 0.800 57 P CB 0.296 32.130 31.700 0.222 0.000 0.787 58 E N -1.585 118.750 120.200 0.225 0.000 2.106 58 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 58 E C 1.819 178.507 176.600 0.148 0.000 0.984 58 E CA 0.832 57.331 56.400 0.166 0.000 0.806 58 E CB -0.613 29.172 29.700 0.141 0.000 0.750 58 E HN 0.313 nan 8.360 nan 0.000 0.458 59 Y N 0.348 120.660 120.300 0.021 0.000 2.049 59 Y HA -0.274 4.275 4.550 -0.001 0.000 0.277 59 Y C 1.663 177.442 175.900 -0.201 0.000 1.143 59 Y CA 1.827 59.836 58.100 -0.152 0.000 1.115 59 Y CB -0.621 37.655 38.460 -0.307 0.000 0.975 59 Y HN 0.033 nan 8.280 nan 0.000 0.487 60 W N 0.833 122.228 121.300 0.159 0.000 2.387 60 W HA -0.150 4.509 4.660 -0.001 0.000 0.272 60 W C 2.392 178.915 176.519 0.006 0.000 1.224 60 W CA 1.017 58.390 57.345 0.046 0.000 1.210 60 W CB -0.179 29.391 29.460 0.183 0.000 1.125 60 W HN 0.145 nan 8.180 nan 0.000 0.572 61 E N 0.768 121.078 120.200 0.183 0.000 2.016 61 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 61 E C 2.240 178.867 176.600 0.045 0.000 0.985 61 E CA 1.620 58.098 56.400 0.130 0.000 0.802 61 E CB -0.413 29.356 29.700 0.115 0.000 0.762 61 E HN 0.451 nan 8.360 nan 0.000 0.448 62 R N 0.323 120.799 120.500 -0.040 0.000 2.115 62 R HA -0.017 4.323 4.340 -0.001 0.000 0.230 62 R C 2.222 178.433 176.300 -0.149 0.000 1.111 62 R CA 1.009 57.060 56.100 -0.082 0.000 0.976 62 R CB -0.499 29.743 30.300 -0.096 0.000 0.870 62 R HN 0.081 nan 8.270 nan 0.000 0.445 63 I N 2.150 122.541 120.570 -0.297 0.000 2.163 63 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 63 I C 1.960 178.085 176.117 0.012 0.000 1.085 63 I CA 1.686 62.751 61.300 -0.392 0.000 1.347 63 I CB -1.275 36.233 38.000 -0.820 0.000 1.044 63 I HN 0.257 nan 8.210 nan 0.000 0.408 64 T N 0.479 115.146 114.554 0.188 0.000 2.788 64 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 64 T C 1.880 176.683 174.700 0.171 0.000 1.044 64 T CA 1.025 63.336 62.100 0.352 0.000 1.139 64 T CB -0.080 68.994 68.868 0.343 0.000 0.867 64 T HN 0.259 nan 8.240 nan 0.000 0.454 65 Q N 0.566 120.416 119.800 0.082 0.000 2.124 65 Q HA -0.022 4.318 4.340 -0.001 0.000 0.202 65 Q C 2.604 178.595 176.000 -0.014 0.000 0.977 65 Q CA 0.856 56.679 55.803 0.033 0.000 0.850 65 Q CB -0.790 27.957 28.738 0.014 0.000 0.901 65 Q HN 0.407 nan 8.270 nan 0.000 0.429 66 V N 1.039 120.931 119.914 -0.036 0.000 2.343 66 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 66 V C 2.380 178.427 176.094 -0.079 0.000 1.051 66 V CA 1.739 63.997 62.300 -0.069 0.000 1.036 66 V CB -1.146 30.613 31.823 -0.107 0.000 0.654 66 V HN 0.318 nan 8.190 nan 0.000 0.451 67 A N 0.025 122.796 122.820 -0.081 0.000 1.908 67 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 67 A C 2.283 179.589 177.584 -0.463 0.000 1.181 67 A CA 1.913 53.737 52.037 -0.356 0.000 0.627 67 A CB -0.409 18.020 19.000 -0.952 0.000 0.818 67 A HN 0.558 nan 8.150 nan 0.000 0.445 68 K N -0.843 119.423 120.400 -0.225 0.000 2.097 68 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 68 K C 2.126 178.654 176.600 -0.119 0.000 1.050 68 K CA 1.142 57.363 56.287 -0.110 0.000 0.938 68 K CB -0.474 32.036 32.500 0.016 0.000 0.718 68 K HN 0.462 nan 8.250 nan 0.000 0.442 69 G N 1.685 110.426 108.800 -0.097 0.000 2.402 69 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 69 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 69 G C 1.489 176.356 174.900 -0.055 0.000 1.162 69 G CA 0.208 45.274 45.100 -0.056 0.000 0.777 69 G HN 0.177 nan 8.290 nan 0.000 0.539 70 Q N 0.259 119.985 119.800 -0.123 0.000 2.124 70 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 70 Q C 2.273 178.198 176.000 -0.125 0.000 0.977 70 Q CA 1.232 56.991 55.803 -0.072 0.000 0.850 70 Q CB -0.322 28.395 28.738 -0.036 0.000 0.901 70 Q HN 0.690 nan 8.270 nan 0.000 0.429 71 E N 0.228 120.119 120.200 -0.515 0.000 2.085 71 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 71 E C 1.951 178.547 176.600 -0.007 0.000 0.994 71 E CA 0.909 57.052 56.400 -0.430 0.000 0.801 71 E CB 0.301 29.811 29.700 -0.318 0.000 0.743 71 E HN 0.261 nan 8.360 nan 0.000 0.453 72 Q N -0.551 119.249 119.800 -0.000 0.000 2.079 72 Q HA -0.184 4.156 4.340 -0.001 0.000 0.200 72 Q C 1.751 177.789 176.000 0.062 0.000 0.974 72 Q CA 1.243 57.066 55.803 0.034 0.000 0.840 72 Q CB -0.660 28.087 28.738 0.015 0.000 0.898 72 Q HN 0.482 nan 8.270 nan 0.000 0.430 73 W N 0.654 121.908 121.300 -0.076 0.000 2.335 73 W HA -0.237 4.422 4.660 -0.001 0.000 0.311 73 W C 1.683 178.120 176.519 -0.136 0.000 1.213 73 W CA 1.495 58.758 57.345 -0.136 0.000 1.274 73 W CB -0.430 28.901 29.460 -0.213 0.000 1.148 73 W HN 0.050 nan 8.180 nan 0.000 0.498 74 F N 0.303 120.389 119.950 0.226 0.000 2.146 74 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 74 F C 2.796 178.544 175.800 -0.086 0.000 1.096 74 F CA 2.061 60.125 58.000 0.105 0.000 1.275 74 F CB -1.120 38.092 39.000 0.353 0.000 1.008 74 F HN -0.230 nan 8.300 nan 0.000 0.480 75 R N 0.640 121.231 120.500 0.152 0.000 2.103 75 R HA -0.166 4.174 4.340 -0.001 0.000 0.242 75 R C 2.066 178.317 176.300 -0.080 0.000 1.142 75 R CA 1.879 58.008 56.100 0.048 0.000 0.960 75 R CB -0.745 29.579 30.300 0.040 0.000 0.858 75 R HN 0.213 nan 8.270 nan 0.000 0.439 76 V N 1.214 121.016 119.914 -0.187 0.000 2.283 76 V HA -0.195 3.924 4.120 -0.001 0.000 0.243 76 V C 1.716 177.563 176.094 -0.411 0.000 1.039 76 V CA 2.087 64.222 62.300 -0.276 0.000 1.016 76 V CB -0.665 30.974 31.823 -0.306 0.000 0.650 76 V HN 0.381 nan 8.190 nan 0.000 0.449 77 N N 0.070 118.360 118.700 -0.685 0.000 2.381 77 N HA -0.063 4.677 4.740 -0.001 0.000 0.182 77 N C 1.678 176.864 175.510 -0.539 0.000 1.025 77 N CA 0.747 53.324 53.050 -0.789 0.000 0.888 77 N CB -0.279 37.370 38.487 -1.398 0.000 0.965 77 N HN 0.368 nan 8.380 nan 0.000 0.438 78 L N 0.316 121.353 121.223 -0.310 0.000 2.083 78 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 78 L C 2.311 179.054 176.870 -0.211 0.000 1.083 78 L CA 1.203 55.956 54.840 -0.146 0.000 0.752 78 L CB -0.111 41.973 42.059 0.040 0.000 0.899 78 L HN 0.228 nan 8.230 nan 0.000 0.433 79 R N -1.057 119.316 120.500 -0.210 0.000 2.062 79 R HA -0.156 4.183 4.340 -0.001 0.000 0.229 79 R C 2.325 178.466 176.300 -0.264 0.000 1.128 79 R CA 1.840 57.828 56.100 -0.186 0.000 0.960 79 R CB -0.747 29.467 30.300 -0.143 0.000 0.855 79 R HN 0.334 nan 8.270 nan 0.000 0.432 80 T N 0.727 115.060 114.554 -0.369 0.000 2.803 80 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 80 T C 1.851 176.159 174.700 -0.654 0.000 1.052 80 T CA 1.028 62.848 62.100 -0.468 0.000 1.136 80 T CB -0.068 68.469 68.868 -0.552 0.000 0.864 80 T HN 0.141 nan 8.240 nan 0.000 0.467 81 L N -0.126 120.691 121.223 -0.676 0.000 2.217 81 L HA 0.145 4.484 4.340 -0.001 0.000 0.211 81 L C 2.653 179.313 176.870 -0.350 0.000 1.107 81 L CA 0.564 54.973 54.840 -0.719 0.000 0.783 81 L CB -0.351 41.067 42.059 -1.068 0.000 0.919 81 L HN 0.320 nan 8.230 nan 0.000 0.442 82 L N -0.553 120.519 121.223 -0.250 0.000 2.046 82 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 82 L C 2.593 179.450 176.870 -0.022 0.000 1.077 82 L CA 1.488 56.269 54.840 -0.098 0.000 0.747 82 L CB -0.999 41.006 42.059 -0.089 0.000 0.896 82 L HN 0.318 nan 8.230 nan 0.000 0.432 83 G N -1.134 107.634 108.800 -0.053 0.000 2.453 83 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.215 83 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.215 83 G C 1.276 176.233 174.900 0.095 0.000 1.201 83 G CA 0.535 45.650 45.100 0.025 0.000 0.784 83 G HN 0.175 nan 8.290 nan 0.000 0.545 84 Y N 0.168 120.345 120.300 -0.204 0.000 2.132 84 Y HA -0.180 4.369 4.550 -0.001 0.000 0.280 84 Y C 2.349 178.065 175.900 -0.307 0.000 1.193 84 Y CA 0.913 58.824 58.100 -0.315 0.000 1.157 84 Y CB -0.818 37.337 38.460 -0.507 0.000 0.966 84 Y HN 0.326 nan 8.280 nan 0.000 0.511 85 Y N -0.577 119.808 120.300 0.141 0.000 2.468 85 Y HA 0.142 4.691 4.550 -0.001 0.000 0.268 85 Y C 0.828 176.775 175.900 0.078 0.000 1.177 85 Y CA -0.315 57.854 58.100 0.114 0.000 1.265 85 Y CB -0.673 37.884 38.460 0.161 0.000 1.103 85 Y HN 0.140 nan 8.280 nan 0.000 0.522 86 N N 1.636 120.434 118.700 0.162 0.000 2.642 86 N HA -0.236 4.503 4.740 -0.001 0.000 0.269 86 N C -0.950 174.630 175.510 0.116 0.000 1.073 86 N CA 0.586 53.700 53.050 0.107 0.000 0.748 86 N CB -0.674 37.864 38.487 0.086 0.000 0.894 86 N HN 0.526 nan 8.380 nan 0.000 0.548 87 Q N -0.077 119.787 119.800 0.106 0.000 2.418 87 Q HA 0.609 4.949 4.340 -0.001 0.000 0.276 87 Q C 0.355 176.405 176.000 0.084 0.000 1.081 87 Q CA -0.893 54.974 55.803 0.107 0.000 0.864 87 Q CB 1.209 30.012 28.738 0.109 0.000 1.384 87 Q HN 0.334 nan 8.270 nan 0.000 0.467 88 S N -0.429 115.337 115.700 0.109 0.000 2.629 88 S HA 0.168 4.637 4.470 -0.001 0.000 0.250 88 S C 0.526 175.176 174.600 0.083 0.000 1.318 88 S CA 0.368 58.623 58.200 0.090 0.000 0.970 88 S CB 0.107 63.365 63.200 0.098 0.000 0.996 88 S HN 0.752 nan 8.310 nan 0.000 0.563 89 A N -0.208 122.657 122.820 0.074 0.000 1.964 89 A HA 0.466 4.785 4.320 -0.001 0.000 0.198 89 A C 1.885 179.516 177.584 0.079 0.000 1.599 89 A CA 0.584 52.659 52.037 0.063 0.000 0.968 89 A CB -1.020 18.003 19.000 0.037 0.000 1.029 89 A HN 0.755 nan 8.150 nan 0.000 0.508 90 G N 0.611 109.450 108.800 0.066 0.000 2.679 90 G HA2 0.337 4.296 3.960 -0.001 0.000 0.212 90 G HA3 0.337 4.296 3.960 -0.001 0.000 0.212 90 G C 0.904 175.845 174.900 0.069 0.000 1.137 90 G CA 0.695 45.830 45.100 0.057 0.000 0.787 90 G HN 0.755 nan 8.290 nan 0.000 0.534 91 G N -0.681 108.186 108.800 0.111 0.000 2.771 91 G HA2 0.334 4.293 3.960 -0.001 0.000 0.242 91 G HA3 0.334 4.293 3.960 -0.001 0.000 0.242 91 G C -0.146 174.792 174.900 0.063 0.000 1.233 91 G CA 0.439 45.601 45.100 0.103 0.000 0.858 91 G HN 0.217 nan 8.290 nan 0.000 0.591 92 T N 0.058 114.510 114.554 -0.171 0.000 2.770 92 T HA 0.565 4.915 4.350 -0.001 0.000 0.283 92 T C -0.613 173.770 174.700 -0.530 0.000 0.988 92 T CA -0.644 61.342 62.100 -0.191 0.000 0.957 92 T CB 0.173 68.952 68.868 -0.147 0.000 0.930 92 T HN 0.564 nan 8.240 nan 0.000 0.443 93 H N 2.100 121.173 119.070 0.005 0.000 2.977 93 H HA 0.544 5.099 4.556 -0.001 0.000 0.350 93 H C -0.757 174.572 175.328 0.001 0.000 1.238 93 H CA -0.717 55.311 56.048 -0.034 0.000 1.124 93 H CB 2.329 32.116 29.762 0.041 0.000 1.866 93 H HN 0.517 nan 8.280 nan 0.000 0.550 94 T N 1.926 116.532 114.554 0.088 0.000 2.916 94 T HA 0.373 4.722 4.350 -0.001 0.000 0.298 94 T C -1.101 173.743 174.700 0.240 0.000 1.031 94 T CA -0.630 61.538 62.100 0.113 0.000 0.993 94 T CB 1.795 70.681 68.868 0.031 0.000 1.045 94 T HN 0.248 nan 8.240 nan 0.000 0.454 95 L N 3.932 125.353 121.223 0.330 0.000 2.406 95 L HA 0.668 5.007 4.340 -0.001 0.000 0.272 95 L C -0.771 176.399 176.870 0.500 0.000 0.980 95 L CA -0.283 54.866 54.840 0.516 0.000 0.831 95 L CB 1.761 44.187 42.059 0.613 0.000 1.253 95 L HN 0.823 nan 8.230 nan 0.000 0.406 96 Q N 4.611 124.730 119.800 0.532 0.000 2.423 96 Q HA 0.686 5.026 4.340 -0.001 0.000 0.278 96 Q C -1.503 174.815 176.000 0.531 0.000 1.097 96 Q CA -0.984 55.099 55.803 0.466 0.000 0.809 96 Q CB 2.330 31.221 28.738 0.254 0.000 1.391 96 Q HN 0.696 nan 8.270 nan 0.000 0.428 97 R N 2.560 123.315 120.500 0.425 0.000 2.686 97 R HA 0.600 4.939 4.340 -0.001 0.000 0.286 97 R C -1.566 174.711 176.300 -0.039 0.000 0.969 97 R CA -0.762 55.326 56.100 -0.019 0.000 0.898 97 R CB 2.117 32.427 30.300 0.017 0.000 1.183 97 R HN 0.852 nan 8.270 nan 0.000 0.456 98 M N 5.439 124.913 119.600 -0.210 0.000 2.267 98 M HA 0.303 4.782 4.480 -0.001 0.000 0.289 98 M C -2.109 174.100 176.300 -0.152 0.000 1.043 98 M CA -0.644 54.467 55.300 -0.315 0.000 0.928 98 M CB 1.769 34.119 32.600 -0.416 0.000 1.613 98 M HN 0.764 nan 8.290 nan 0.000 0.450 99 Y N 2.164 122.381 120.300 -0.138 0.000 2.615 99 Y HA 0.973 5.522 4.550 -0.001 0.000 0.341 99 Y C -0.423 175.577 175.900 0.166 0.000 1.089 99 Y CA -0.358 57.764 58.100 0.037 0.000 1.049 99 Y CB 1.388 39.867 38.460 0.032 0.000 1.296 99 Y HN 0.860 nan 8.280 nan 0.000 0.470 100 G N -0.667 108.449 108.800 0.526 0.000 2.336 100 G HA2 0.481 4.441 3.960 -0.001 0.000 0.286 100 G HA3 0.481 4.441 3.960 -0.001 0.000 0.286 100 G C -1.977 173.224 174.900 0.501 0.000 1.269 100 G CA -0.456 44.927 45.100 0.472 0.000 0.873 100 G HN 1.577 nan 8.290 nan 0.000 0.494 101 c N -0.294 118.558 118.600 0.421 0.000 3.146 101 c HA 0.692 5.262 4.570 -0.001 0.000 0.405 101 c C -1.463 172.786 174.090 0.264 0.000 1.012 101 c CA -1.462 55.044 56.329 0.295 0.000 1.217 101 c CB 1.180 43.786 42.510 0.159 0.000 1.599 101 c HN 0.755 nan 8.230 nan 0.000 0.567 102 D N 1.379 121.918 120.400 0.231 0.000 2.181 102 D HA 0.672 5.311 4.640 -0.001 0.000 0.248 102 D C -0.106 176.271 176.300 0.129 0.000 1.020 102 D CA -0.079 54.036 54.000 0.192 0.000 0.891 102 D CB 2.291 43.208 40.800 0.195 0.000 1.187 102 D HN 0.831 nan 8.370 nan 0.000 0.443 103 V N -1.823 118.173 119.914 0.136 0.000 2.914 103 V HA 0.902 5.022 4.120 -0.001 0.000 0.314 103 V C 0.438 176.598 176.094 0.110 0.000 1.084 103 V CA -0.854 61.517 62.300 0.118 0.000 0.963 103 V CB 1.537 33.453 31.823 0.154 0.000 1.025 103 V HN 0.519 nan 8.190 nan 0.000 0.432 104 G N 1.207 110.056 108.800 0.081 0.000 2.557 104 G HA2 0.418 4.378 3.960 -0.001 0.000 0.292 104 G HA3 0.418 4.378 3.960 -0.001 0.000 0.292 104 G C 1.045 175.996 174.900 0.085 0.000 1.237 104 G CA 0.062 45.201 45.100 0.064 0.000 0.978 104 G HN 1.625 nan 8.290 nan 0.000 0.498 105 S N -0.734 115.003 115.700 0.061 0.000 2.440 105 S HA -0.186 4.283 4.470 -0.001 0.000 0.238 105 S C 1.411 176.054 174.600 0.071 0.000 1.010 105 S CA 1.839 60.079 58.200 0.068 0.000 0.972 105 S CB -0.270 62.952 63.200 0.037 0.000 0.774 105 S HN 0.658 nan 8.310 nan 0.000 0.501 106 D N 0.210 120.643 120.400 0.054 0.000 2.328 106 D HA 0.276 4.915 4.640 -0.001 0.000 0.226 106 D C 1.429 177.760 176.300 0.051 0.000 1.066 106 D CA 0.475 54.499 54.000 0.039 0.000 0.861 106 D CB -0.798 40.010 40.800 0.014 0.000 0.912 106 D HN 0.527 nan 8.370 nan 0.000 0.521 107 G N 0.106 108.972 108.800 0.111 0.000 2.189 107 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.267 107 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.267 107 G C 0.466 175.393 174.900 0.045 0.000 0.975 107 G CA 0.316 45.525 45.100 0.182 0.000 0.644 107 G HN 0.556 nan 8.290 nan 0.000 0.537 108 R N -0.494 120.013 120.500 0.011 0.000 2.500 108 R HA 0.667 5.006 4.340 -0.001 0.000 0.277 108 R C 0.789 177.091 176.300 0.004 0.000 1.026 108 R CA -0.824 55.264 56.100 -0.021 0.000 1.058 108 R CB 0.465 30.747 30.300 -0.030 0.000 1.078 108 R HN 0.325 nan 8.270 nan 0.000 0.509 109 L N 3.050 124.265 121.223 -0.013 0.000 2.581 109 L HA -0.088 4.251 4.340 -0.001 0.000 0.299 109 L C 0.187 177.055 176.870 -0.003 0.000 1.261 109 L CA 1.121 55.957 54.840 -0.007 0.000 0.866 109 L CB 0.310 42.350 42.059 -0.033 0.000 1.113 109 L HN 0.817 nan 8.230 nan 0.000 0.514 110 L N 2.325 123.551 121.223 0.004 0.000 2.806 110 L HA 0.420 4.759 4.340 -0.001 0.000 0.242 110 L C -0.070 176.779 176.870 -0.035 0.000 1.068 110 L CA -0.311 54.529 54.840 0.001 0.000 0.923 110 L CB 0.273 42.352 42.059 0.033 0.000 1.364 110 L HN 0.815 nan 8.230 nan 0.000 0.511 111 R N -0.465 119.995 120.500 -0.068 0.000 2.633 111 R HA 0.499 4.839 4.340 -0.001 0.000 0.256 111 R C -1.097 175.006 176.300 -0.327 0.000 1.131 111 R CA 0.127 56.100 56.100 -0.212 0.000 0.994 111 R CB 1.276 31.441 30.300 -0.225 0.000 1.261 111 R HN 0.067 nan 8.270 nan 0.000 0.446 112 G N 2.144 110.700 108.800 -0.406 0.000 2.441 112 G HA2 0.628 4.587 3.960 -0.001 0.000 0.334 112 G HA3 0.628 4.587 3.960 -0.001 0.000 0.334 112 G C -1.602 172.975 174.900 -0.539 0.000 1.161 112 G CA -0.302 44.617 45.100 -0.301 0.000 0.935 112 G HN 0.345 nan 8.290 nan 0.000 0.488 113 Y N -0.701 119.655 120.300 0.093 0.000 2.492 113 Y HA 0.629 5.178 4.550 -0.001 0.000 0.346 113 Y C -0.145 175.819 175.900 0.106 0.000 0.997 113 Y CA -0.940 57.212 58.100 0.088 0.000 1.025 113 Y CB 3.137 41.643 38.460 0.078 0.000 1.263 113 Y HN 0.594 nan 8.280 nan 0.000 0.454 114 E N 2.639 122.981 120.200 0.236 0.000 2.522 114 E HA 0.362 4.711 4.350 -0.001 0.000 0.315 114 E C -1.857 174.856 176.600 0.188 0.000 0.917 114 E CA -0.537 55.922 56.400 0.100 0.000 0.796 114 E CB 0.930 30.592 29.700 -0.063 0.000 1.323 114 E HN 0.616 nan 8.360 nan 0.000 0.397 115 Q N 2.438 122.233 119.800 -0.008 0.000 2.578 115 Q HA 0.598 4.937 4.340 -0.001 0.000 0.284 115 Q C -1.297 174.596 176.000 -0.178 0.000 0.960 115 Q CA -0.980 54.908 55.803 0.141 0.000 0.809 115 Q CB 1.355 30.220 28.738 0.210 0.000 1.462 115 Q HN 0.287 nan 8.270 nan 0.000 0.392 116 F N 0.167 120.321 119.950 0.340 0.000 2.565 116 F HA 0.852 5.379 4.527 -0.001 0.000 0.313 116 F C -0.504 175.519 175.800 0.371 0.000 1.091 116 F CA -0.786 57.428 58.000 0.357 0.000 0.915 116 F CB 2.664 41.882 39.000 0.363 0.000 1.208 116 F HN 0.787 nan 8.300 nan 0.000 0.453 117 A N 2.325 125.444 122.820 0.499 0.000 2.359 117 A HA 0.654 4.973 4.320 -0.001 0.000 0.303 117 A C -2.290 175.551 177.584 0.427 0.000 1.066 117 A CA -0.590 51.697 52.037 0.416 0.000 0.730 117 A CB 0.823 19.999 19.000 0.293 0.000 1.211 117 A HN 0.669 nan 8.150 nan 0.000 0.439 118 Y N 1.862 122.310 120.300 0.247 0.000 2.335 118 Y HA 0.436 4.985 4.550 -0.001 0.000 0.338 118 Y C 0.110 176.089 175.900 0.133 0.000 0.977 118 Y CA -0.642 57.560 58.100 0.171 0.000 1.114 118 Y CB 1.059 39.598 38.460 0.132 0.000 1.182 118 Y HN 0.907 nan 8.280 nan 0.000 0.463 119 D N 4.206 124.374 120.400 -0.387 0.000 2.882 119 D HA -0.204 4.435 4.640 -0.001 0.000 0.229 119 D C 1.202 177.425 176.300 -0.129 0.000 1.167 119 D CA 2.030 55.815 54.000 -0.359 0.000 0.759 119 D CB -1.163 39.292 40.800 -0.575 0.000 1.088 119 D HN 1.195 nan 8.370 nan 0.000 0.425 120 G N -2.221 106.568 108.800 -0.018 0.000 2.268 120 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.240 120 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.240 120 G C 0.653 175.591 174.900 0.063 0.000 1.010 120 G CA 0.287 45.400 45.100 0.023 0.000 0.618 120 G HN 0.599 nan 8.290 nan 0.000 0.516 121 C N 2.107 121.452 119.300 0.075 0.000 2.370 121 C HA 0.630 5.089 4.460 -0.001 0.000 0.354 121 C C 0.474 175.591 174.990 0.211 0.000 1.218 121 C CA -1.106 57.983 59.018 0.118 0.000 2.154 121 C CB 1.100 28.892 27.740 0.087 0.000 2.391 121 C HN 0.494 nan 8.230 nan 0.000 0.540 122 D N -0.007 120.515 120.400 0.203 0.000 2.423 122 D HA 0.056 4.695 4.640 -0.001 0.000 0.238 122 D C -0.046 176.460 176.300 0.343 0.000 1.142 122 D CA 0.490 54.644 54.000 0.257 0.000 0.884 122 D CB 0.704 41.621 40.800 0.195 0.000 1.199 122 D HN 0.750 nan 8.370 nan 0.000 0.438 123 Y N 1.332 121.781 120.300 0.249 0.000 2.886 123 Y HA 0.375 4.925 4.550 -0.001 0.000 0.244 123 Y C 0.026 176.036 175.900 0.184 0.000 1.017 123 Y CA -0.145 58.101 58.100 0.243 0.000 1.389 123 Y CB 0.914 39.548 38.460 0.290 0.000 1.477 123 Y HN 0.395 nan 8.280 nan 0.000 0.466 124 I N 0.877 121.648 120.570 0.335 0.000 2.787 124 I HA 0.651 4.820 4.170 -0.001 0.000 0.294 124 I C -2.026 174.364 176.117 0.454 0.000 1.365 124 I CA -0.848 60.585 61.300 0.221 0.000 1.029 124 I CB 2.009 39.986 38.000 -0.038 0.000 1.313 124 I HN 0.174 nan 8.210 nan 0.000 0.431 125 A N 6.308 129.416 122.820 0.479 0.000 2.486 125 A HA 0.655 4.974 4.320 -0.001 0.000 0.300 125 A C -1.729 176.163 177.584 0.513 0.000 1.048 125 A CA -0.548 51.794 52.037 0.508 0.000 0.696 125 A CB 1.698 20.893 19.000 0.326 0.000 1.278 125 A HN 0.675 nan 8.150 nan 0.000 0.405 126 L N 2.139 123.578 121.223 0.361 0.000 2.410 126 L HA 0.219 4.558 4.340 -0.001 0.000 0.273 126 L C 0.375 177.189 176.870 -0.092 0.000 1.144 126 L CA 0.463 55.188 54.840 -0.192 0.000 0.863 126 L CB -0.406 41.456 42.059 -0.328 0.000 1.140 126 L HN 0.782 nan 8.230 nan 0.000 0.463 127 N N 3.016 121.625 118.700 -0.153 0.000 2.354 127 N HA -0.016 4.723 4.740 -0.001 0.000 0.246 127 N C 0.727 176.167 175.510 -0.116 0.000 1.285 127 N CA 0.122 53.127 53.050 -0.075 0.000 0.925 127 N CB 0.427 38.880 38.487 -0.056 0.000 1.174 127 N HN 0.771 nan 8.380 nan 0.000 0.478 128 E N 0.526 120.676 120.200 -0.083 0.000 2.209 128 E HA -0.263 4.087 4.350 -0.001 0.000 0.196 128 E C 0.593 177.127 176.600 -0.111 0.000 0.993 128 E CA 1.564 57.898 56.400 -0.110 0.000 0.819 128 E CB 0.033 29.691 29.700 -0.069 0.000 0.745 128 E HN 0.630 nan 8.360 nan 0.000 0.477 129 D N 0.242 120.585 120.400 -0.096 0.000 2.348 129 D HA -0.167 4.473 4.640 -0.001 0.000 0.216 129 D C 1.055 177.291 176.300 -0.106 0.000 0.970 129 D CA 0.438 54.387 54.000 -0.085 0.000 0.889 129 D CB -0.369 40.392 40.800 -0.065 0.000 0.912 129 D HN 0.390 nan 8.370 nan 0.000 0.524 130 L N -1.378 119.753 121.223 -0.153 0.000 3.843 130 L HA -0.300 4.039 4.340 -0.001 0.000 0.411 130 L C 1.006 177.779 176.870 -0.162 0.000 1.205 130 L CA 0.446 55.185 54.840 -0.168 0.000 0.945 130 L CB -1.582 40.416 42.059 -0.102 0.000 1.929 130 L HN 0.197 nan 8.230 nan 0.000 0.934 131 R N -1.464 118.921 120.500 -0.191 0.000 2.650 131 R HA 0.144 4.484 4.340 -0.001 0.000 0.212 131 R C 0.851 177.051 176.300 -0.167 0.000 0.904 131 R CA 0.914 56.937 56.100 -0.129 0.000 1.021 131 R CB 0.800 31.066 30.300 -0.057 0.000 1.519 131 R HN 0.494 nan 8.270 nan 0.000 0.639 132 T N -2.130 112.291 114.554 -0.222 0.000 2.940 132 T HA 0.586 4.935 4.350 -0.001 0.000 0.288 132 T C -0.948 173.577 174.700 -0.291 0.000 1.045 132 T CA -0.697 61.317 62.100 -0.142 0.000 1.018 132 T CB 1.671 70.533 68.868 -0.009 0.000 1.151 132 T HN 0.089 nan 8.240 nan 0.000 0.529 133 W N -0.300 121.076 121.300 0.127 0.000 2.864 133 W HA 0.584 5.243 4.660 -0.001 0.000 0.343 133 W C -0.593 175.979 176.519 0.089 0.000 1.109 133 W CA -0.772 56.657 57.345 0.139 0.000 1.192 133 W CB 2.107 31.671 29.460 0.174 0.000 1.426 133 W HN 0.617 nan 8.180 nan 0.000 0.529 134 T N 2.350 117.111 114.554 0.345 0.000 2.770 134 T HA 0.625 4.974 4.350 -0.001 0.000 0.283 134 T C -0.450 174.346 174.700 0.159 0.000 0.988 134 T CA -0.464 61.758 62.100 0.203 0.000 0.957 134 T CB 0.887 69.852 68.868 0.162 0.000 0.930 134 T HN 0.478 nan 8.240 nan 0.000 0.443 135 A N 2.597 125.460 122.820 0.072 0.000 2.256 135 A HA 0.766 5.085 4.320 -0.001 0.000 0.317 135 A C 1.260 178.824 177.584 -0.033 0.000 1.318 135 A CA -0.475 51.537 52.037 -0.042 0.000 0.894 135 A CB 0.250 19.187 19.000 -0.104 0.000 1.165 135 A HN 0.981 nan 8.150 nan 0.000 0.525 136 A N 3.136 125.938 122.820 -0.030 0.000 1.885 136 A HA -0.064 4.256 4.320 -0.001 0.000 0.215 136 A C 1.053 178.651 177.584 0.022 0.000 1.255 136 A CA 2.327 54.382 52.037 0.029 0.000 0.692 136 A CB -0.837 18.214 19.000 0.085 0.000 0.842 136 A HN 0.894 nan 8.150 nan 0.000 0.465 137 D N -3.532 116.882 120.400 0.023 0.000 2.589 137 D HA 0.419 5.058 4.640 -0.001 0.000 0.268 137 D C 1.064 177.357 176.300 -0.012 0.000 1.182 137 D CA -0.562 53.470 54.000 0.053 0.000 1.087 137 D CB -0.047 40.854 40.800 0.169 0.000 1.186 137 D HN 0.058 nan 8.370 nan 0.000 0.620 138 M N -0.356 119.251 119.600 0.012 0.000 2.200 138 M HA 0.075 4.554 4.480 -0.001 0.000 0.265 138 M C 2.053 178.273 176.300 -0.135 0.000 1.066 138 M CA 1.300 56.568 55.300 -0.054 0.000 1.127 138 M CB -1.395 31.186 32.600 -0.032 0.000 1.379 138 M HN 0.646 nan 8.290 nan 0.000 0.420 139 A N 0.396 123.139 122.820 -0.129 0.000 1.865 139 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 139 A C 2.360 179.809 177.584 -0.225 0.000 1.191 139 A CA 2.347 54.225 52.037 -0.265 0.000 0.623 139 A CB -1.067 17.604 19.000 -0.549 0.000 0.826 139 A HN 0.480 nan 8.150 nan 0.000 0.444 140 A N -1.466 121.123 122.820 -0.385 0.000 2.076 140 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 140 A C 2.050 179.369 177.584 -0.442 0.000 1.160 140 A CA 2.045 53.582 52.037 -0.834 0.000 0.653 140 A CB -0.466 17.880 19.000 -1.090 0.000 0.801 140 A HN 0.550 nan 8.150 nan 0.000 0.455 141 Q N 0.020 119.653 119.800 -0.278 0.000 2.096 141 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 141 Q C 1.781 177.658 176.000 -0.204 0.000 0.982 141 Q CA 1.758 57.444 55.803 -0.194 0.000 0.850 141 Q CB -0.433 28.222 28.738 -0.139 0.000 0.901 141 Q HN 0.754 nan 8.270 nan 0.000 0.422 142 I N -0.630 119.794 120.570 -0.244 0.000 2.127 142 I HA -0.341 3.829 4.170 -0.001 0.000 0.241 142 I C 2.023 178.027 176.117 -0.189 0.000 1.075 142 I CA 1.642 62.795 61.300 -0.244 0.000 1.334 142 I CB -0.630 37.106 38.000 -0.440 0.000 1.040 142 I HN 0.226 nan 8.210 nan 0.000 0.405 143 T N 0.478 114.907 114.554 -0.208 0.000 2.652 143 T HA -0.258 4.091 4.350 -0.001 0.000 0.267 143 T C 2.004 176.367 174.700 -0.561 0.000 1.039 143 T CA 1.597 63.444 62.100 -0.421 0.000 1.153 143 T CB -0.410 68.102 68.868 -0.594 0.000 0.863 143 T HN 0.318 nan 8.240 nan 0.000 0.428 144 R N 0.993 121.212 120.500 -0.468 0.000 2.113 144 R HA -0.187 4.153 4.340 -0.001 0.000 0.244 144 R C 2.546 178.776 176.300 -0.116 0.000 1.142 144 R CA 1.830 57.740 56.100 -0.316 0.000 0.953 144 R CB -0.262 29.948 30.300 -0.151 0.000 0.860 144 R HN 0.304 nan 8.270 nan 0.000 0.438 145 R N 0.804 121.249 120.500 -0.091 0.000 2.082 145 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 145 R C 2.443 178.762 176.300 0.032 0.000 1.136 145 R CA 2.577 58.665 56.100 -0.019 0.000 0.935 145 R CB -0.212 30.060 30.300 -0.047 0.000 0.842 145 R HN 0.378 nan 8.270 nan 0.000 0.430 146 K N -1.184 119.237 120.400 0.035 0.000 2.147 146 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 146 K C 1.724 178.459 176.600 0.226 0.000 1.049 146 K CA 1.335 57.690 56.287 0.113 0.000 0.936 146 K CB -0.290 32.285 32.500 0.124 0.000 0.722 146 K HN 0.243 nan 8.250 nan 0.000 0.446 147 W N 2.443 123.664 121.300 -0.132 0.000 2.467 147 W HA 0.048 4.707 4.660 -0.001 0.000 0.275 147 W C 1.823 178.342 176.519 -0.001 0.000 1.239 147 W CA 0.537 57.784 57.345 -0.164 0.000 1.266 147 W CB -0.253 28.912 29.460 -0.492 0.000 1.112 147 W HN 0.237 nan 8.180 nan 0.000 0.576 148 E N -0.536 119.815 120.200 0.251 0.000 2.107 148 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 148 E C 1.958 178.659 176.600 0.169 0.000 0.982 148 E CA 1.061 57.620 56.400 0.265 0.000 0.809 148 E CB -0.098 29.732 29.700 0.215 0.000 0.756 148 E HN 0.116 nan 8.360 nan 0.000 0.459 149 Q N 0.340 120.212 119.800 0.120 0.000 2.046 149 Q HA -0.038 4.301 4.340 -0.001 0.000 0.200 149 Q C 1.769 177.801 176.000 0.053 0.000 0.975 149 Q CA 1.654 57.501 55.803 0.073 0.000 0.836 149 Q CB -0.097 28.673 28.738 0.052 0.000 0.896 149 Q HN 0.238 nan 8.270 nan 0.000 0.428 150 A N -0.931 121.914 122.820 0.042 0.000 2.238 150 A HA 0.338 4.658 4.320 -0.001 0.000 0.208 150 A C 1.272 178.838 177.584 -0.030 0.000 1.177 150 A CA 0.708 52.731 52.037 -0.024 0.000 0.804 150 A CB -0.679 18.266 19.000 -0.091 0.000 0.823 150 A HN 0.493 nan 8.150 nan 0.000 0.482 151 G N -1.377 107.455 108.800 0.053 0.000 2.246 151 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.273 151 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.273 151 G C 1.007 175.952 174.900 0.076 0.000 1.055 151 G CA 0.783 45.935 45.100 0.087 0.000 0.851 151 G HN 1.359 nan 8.290 nan 0.000 0.500 152 A N -0.285 122.575 122.820 0.066 0.000 1.940 152 A HA 0.247 4.567 4.320 -0.001 0.000 0.219 152 A C 2.860 180.644 177.584 0.335 0.000 1.176 152 A CA 2.565 54.568 52.037 -0.057 0.000 0.631 152 A CB -0.739 18.053 19.000 -0.347 0.000 0.814 152 A HN 1.950 nan 8.150 nan 0.000 0.446 153 A N -0.159 123.030 122.820 0.616 0.000 1.883 153 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 153 A C 1.874 179.577 177.584 0.199 0.000 1.186 153 A CA 2.093 54.358 52.037 0.381 0.000 0.624 153 A CB -0.523 18.546 19.000 0.116 0.000 0.822 153 A HN 0.488 nan 8.150 nan 0.000 0.444 154 E N -1.431 118.856 120.200 0.146 0.000 2.106 154 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 154 E C 1.692 178.337 176.600 0.075 0.000 0.984 154 E CA 1.216 57.667 56.400 0.084 0.000 0.806 154 E CB -0.546 29.194 29.700 0.066 0.000 0.750 154 E HN 0.793 nan 8.360 nan 0.000 0.458 155 Y N -0.236 120.004 120.300 -0.100 0.000 2.070 155 Y HA -0.361 4.188 4.550 -0.001 0.000 0.280 155 Y C 1.749 177.556 175.900 -0.155 0.000 1.148 155 Y CA 1.806 59.771 58.100 -0.225 0.000 1.125 155 Y CB -0.239 37.933 38.460 -0.479 0.000 0.975 155 Y HN 0.056 nan 8.280 nan 0.000 0.492 156 Y N 0.036 120.392 120.300 0.093 0.000 2.200 156 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 156 Y C 2.709 178.626 175.900 0.028 0.000 1.137 156 Y CA 1.607 59.725 58.100 0.029 0.000 1.163 156 Y CB -1.033 37.531 38.460 0.173 0.000 0.988 156 Y HN 0.096 nan 8.280 nan 0.000 0.518 157 R N 0.840 121.444 120.500 0.174 0.000 2.113 157 R HA -0.273 4.067 4.340 -0.001 0.000 0.244 157 R C 2.378 178.696 176.300 0.031 0.000 1.142 157 R CA 1.824 57.966 56.100 0.070 0.000 0.953 157 R CB -0.683 29.635 30.300 0.030 0.000 0.860 157 R HN 0.296 nan 8.270 nan 0.000 0.438 158 A N 0.053 122.875 122.820 0.004 0.000 1.915 158 A HA -0.294 4.026 4.320 -0.001 0.000 0.220 158 A C 2.130 179.718 177.584 0.006 0.000 1.198 158 A CA 1.892 53.915 52.037 -0.023 0.000 0.647 158 A CB -1.157 17.796 19.000 -0.078 0.000 0.825 158 A HN 0.724 nan 8.150 nan 0.000 0.456 159 Y N -0.068 120.169 120.300 -0.105 0.000 2.153 159 Y HA -0.093 4.456 4.550 -0.001 0.000 0.289 159 Y C 1.984 177.882 175.900 -0.003 0.000 1.127 159 Y CA 1.409 59.464 58.100 -0.075 0.000 1.131 159 Y CB -0.447 37.934 38.460 -0.131 0.000 0.995 159 Y HN 0.161 nan 8.280 nan 0.000 0.505 160 L N 1.213 122.367 121.223 -0.115 0.000 2.021 160 L HA -0.273 4.067 4.340 -0.001 0.000 0.215 160 L C 2.334 179.098 176.870 -0.178 0.000 1.074 160 L CA 2.060 56.792 54.840 -0.180 0.000 0.760 160 L CB -1.578 40.485 42.059 0.007 0.000 0.889 160 L HN 0.412 nan 8.230 nan 0.000 0.433 161 E N -1.477 118.657 120.200 -0.109 0.000 2.106 161 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 161 E C 1.968 178.507 176.600 -0.101 0.000 0.984 161 E CA 1.011 57.358 56.400 -0.088 0.000 0.806 161 E CB -0.081 29.583 29.700 -0.059 0.000 0.750 161 E HN 0.614 nan 8.360 nan 0.000 0.458 162 G N 0.237 108.966 108.800 -0.119 0.000 2.682 162 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.200 162 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.200 162 G C 1.198 176.043 174.900 -0.092 0.000 1.179 162 G CA 0.202 45.244 45.100 -0.097 0.000 0.718 162 G HN 0.144 nan 8.290 nan 0.000 0.685 163 E N 0.059 120.222 120.200 -0.061 0.000 2.070 163 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 163 E C 2.421 179.055 176.600 0.058 0.000 1.004 163 E CA 1.837 58.288 56.400 0.086 0.000 0.805 163 E CB -0.393 29.468 29.700 0.270 0.000 0.744 163 E HN 0.387 nan 8.360 nan 0.000 0.451 164 c N -0.148 118.201 118.600 -0.418 0.000 2.440 164 c HA -0.159 4.411 4.570 -0.001 0.000 0.282 164 c C 2.625 176.731 174.090 0.026 0.000 1.223 164 c CA 1.296 57.459 56.329 -0.276 0.000 1.744 164 c CB -1.166 41.049 42.510 -0.493 0.000 2.061 164 c HN 0.421 nan 8.230 nan 0.000 0.456 165 V N 1.511 121.399 119.914 -0.044 0.000 2.317 165 V HA -0.284 3.836 4.120 -0.001 0.000 0.251 165 V C 2.548 178.643 176.094 0.001 0.000 1.065 165 V CA 2.723 65.028 62.300 0.009 0.000 1.049 165 V CB -1.070 30.727 31.823 -0.043 0.000 0.651 165 V HN 0.657 nan 8.190 nan 0.000 0.450 166 E N -1.260 118.901 120.200 -0.066 0.000 2.058 166 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 166 E C 2.045 178.515 176.600 -0.216 0.000 0.997 166 E CA 1.898 58.194 56.400 -0.174 0.000 0.801 166 E CB -0.256 29.309 29.700 -0.226 0.000 0.746 166 E HN 0.741 nan 8.360 nan 0.000 0.450 167 W N 0.770 121.988 121.300 -0.136 0.000 2.388 167 W HA -0.103 4.557 4.660 -0.001 0.000 0.294 167 W C 2.189 178.425 176.519 -0.471 0.000 1.212 167 W CA 0.204 57.350 57.345 -0.331 0.000 1.271 167 W CB -0.462 28.875 29.460 -0.204 0.000 1.126 167 W HN 0.120 nan 8.180 nan 0.000 0.535 168 L N -0.025 121.255 121.223 0.094 0.000 2.129 168 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 168 L C 2.021 178.872 176.870 -0.032 0.000 1.087 168 L CA 2.149 57.067 54.840 0.130 0.000 0.757 168 L CB -1.148 41.019 42.059 0.180 0.000 0.896 168 L HN 0.031 nan 8.230 nan 0.000 0.434 169 H N -1.178 117.789 119.070 -0.171 0.000 2.372 169 H HA -0.027 4.529 4.556 -0.001 0.000 0.301 169 H C 2.360 177.536 175.328 -0.254 0.000 1.065 169 H CA 1.613 57.534 56.048 -0.212 0.000 1.364 169 H CB 0.079 29.720 29.762 -0.202 0.000 1.406 169 H HN 0.207 nan 8.280 nan 0.000 0.521 170 R N -0.205 120.147 120.500 -0.247 0.000 2.096 170 R HA -0.200 4.140 4.340 -0.001 0.000 0.240 170 R C 1.579 177.789 176.300 -0.149 0.000 1.139 170 R CA 1.844 57.766 56.100 -0.296 0.000 0.952 170 R CB -0.495 29.491 30.300 -0.523 0.000 0.854 170 R HN 0.324 nan 8.270 nan 0.000 0.436 171 Y N 0.176 120.470 120.300 -0.009 0.000 2.200 171 Y HA -0.095 4.455 4.550 -0.001 0.000 0.290 171 Y C 2.055 177.677 175.900 -0.463 0.000 1.137 171 Y CA 0.780 58.812 58.100 -0.113 0.000 1.163 171 Y CB -0.650 37.804 38.460 -0.010 0.000 0.988 171 Y HN 0.042 nan 8.280 nan 0.000 0.518 172 L N -0.179 120.885 121.223 -0.266 0.000 2.201 172 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 172 L C 2.121 178.748 176.870 -0.406 0.000 1.105 172 L CA 1.374 55.959 54.840 -0.425 0.000 0.775 172 L CB -0.414 41.313 42.059 -0.554 0.000 0.913 172 L HN 0.210 nan 8.230 nan 0.000 0.440 173 K N -0.401 119.810 120.400 -0.315 0.000 2.167 173 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 173 K C 1.664 178.122 176.600 -0.236 0.000 1.052 173 K CA 0.643 56.787 56.287 -0.239 0.000 0.956 173 K CB -0.092 32.309 32.500 -0.165 0.000 0.735 173 K HN 0.177 nan 8.250 nan 0.000 0.451 174 N N 0.564 119.111 118.700 -0.256 0.000 2.430 174 N HA -0.079 4.661 4.740 -0.001 0.000 0.186 174 N C 0.544 175.832 175.510 -0.371 0.000 1.032 174 N CA 0.924 53.855 53.050 -0.197 0.000 0.893 174 N CB 0.105 38.594 38.487 0.004 0.000 0.957 174 N HN 0.257 nan 8.380 nan 0.000 0.442 175 G N 0.000 108.407 108.800 -0.655 0.000 5.446 175 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 175 G CA 0.000 44.709 45.100 -0.651 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925