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 1hf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.029 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 T N -1.026 113.502 114.554 -0.042 0.000 3.065 2 T HA 0.463 4.816 4.350 0.004 0.000 0.252 2 T C 0.813 175.472 174.700 -0.068 0.000 1.099 2 T CA 0.463 62.517 62.100 -0.077 0.000 1.063 2 T CB -0.183 68.601 68.868 -0.140 0.000 0.948 2 T HN 0.986 nan 8.240 nan 0.000 0.506 3 A N 1.068 123.862 122.820 -0.045 0.000 2.584 3 A HA 0.463 4.785 4.320 0.004 0.000 0.239 3 A C 1.812 179.371 177.584 -0.042 0.000 1.043 3 A CA 0.449 52.463 52.037 -0.039 0.000 0.756 3 A CB -1.136 17.848 19.000 -0.026 0.000 0.963 3 A HN 1.452 nan 8.150 nan 0.000 0.511 4 G N 1.749 110.522 108.800 -0.045 0.000 2.212 4 G HA2 -0.255 3.708 3.960 0.004 0.000 0.266 4 G HA3 -0.255 3.708 3.960 0.004 0.000 0.266 4 G C 0.211 175.085 174.900 -0.044 0.000 0.978 4 G CA 0.948 46.023 45.100 -0.041 0.000 0.632 4 G HN 0.956 nan 8.290 nan 0.000 0.537 5 K N 0.117 120.484 120.400 -0.054 0.000 2.208 5 K HA 0.662 4.984 4.320 0.004 0.000 0.247 5 K C 0.130 176.688 176.600 -0.070 0.000 0.953 5 K CA -1.048 55.206 56.287 -0.055 0.000 0.837 5 K CB 2.798 35.264 32.500 -0.056 0.000 1.131 5 K HN -0.002 nan 8.250 nan 0.000 0.431 6 V N 3.507 123.388 119.914 -0.056 0.000 2.540 6 V HA 0.021 4.144 4.120 0.004 0.000 0.297 6 V C 0.351 176.399 176.094 -0.077 0.000 1.024 6 V CA 0.286 62.553 62.300 -0.054 0.000 1.105 6 V CB -0.207 31.600 31.823 -0.027 0.000 0.938 6 V HN 0.551 nan 8.190 nan 0.000 0.482 7 I N 5.643 126.146 120.570 -0.112 0.000 2.385 7 I HA 0.380 4.553 4.170 0.004 0.000 0.294 7 I C 0.269 176.346 176.117 -0.066 0.000 0.988 7 I CA -0.549 60.653 61.300 -0.163 0.000 1.265 7 I CB 1.351 39.115 38.000 -0.394 0.000 1.388 7 I HN 0.503 nan 8.210 nan 0.000 0.480 8 K N 5.803 126.180 120.400 -0.038 0.000 2.293 8 K HA 0.535 4.857 4.320 0.004 0.000 0.267 8 K C -0.868 175.770 176.600 0.064 0.000 1.010 8 K CA -0.424 55.880 56.287 0.028 0.000 0.875 8 K CB 1.219 33.738 32.500 0.032 0.000 1.106 8 K HN 0.795 nan 8.250 nan 0.000 0.450 9 C N 0.251 119.622 119.300 0.118 0.000 3.335 9 C HA 0.576 5.039 4.460 0.004 0.000 0.356 9 C C -1.334 173.767 174.990 0.186 0.000 1.570 9 C CA -1.315 57.808 59.018 0.175 0.000 1.271 9 C CB 1.261 29.171 27.740 0.282 0.000 1.873 9 C HN 0.520 nan 8.230 nan 0.000 0.439 10 K N 1.044 121.578 120.400 0.223 0.000 2.098 10 K HA 0.823 5.145 4.320 0.004 0.000 0.258 10 K C -0.206 176.578 176.600 0.306 0.000 0.973 10 K CA 0.190 56.632 56.287 0.260 0.000 0.898 10 K CB 1.706 34.391 32.500 0.308 0.000 1.057 10 K HN 1.258 nan 8.250 nan 0.000 0.447 11 A N 0.364 123.368 122.820 0.307 0.000 2.606 11 A HA 0.660 4.983 4.320 0.004 0.000 0.293 11 A C -1.498 176.264 177.584 0.297 0.000 1.082 11 A CA -0.738 51.484 52.037 0.308 0.000 0.685 11 A CB 1.609 20.641 19.000 0.052 0.000 1.284 11 A HN 0.608 nan 8.150 nan 0.000 0.408 12 A N 1.033 124.070 122.820 0.362 0.000 2.279 12 A HA 0.594 4.917 4.320 0.004 0.000 0.306 12 A C -0.332 177.347 177.584 0.158 0.000 1.300 12 A CA -0.266 51.880 52.037 0.181 0.000 0.925 12 A CB -0.247 18.756 19.000 0.004 0.000 1.152 12 A HN 1.221 nan 8.150 nan 0.000 0.544 13 V N 3.328 123.272 119.914 0.049 0.000 2.532 13 V HA 0.398 4.521 4.120 0.004 0.000 0.295 13 V C -0.285 175.693 176.094 -0.193 0.000 1.041 13 V CA -0.555 61.615 62.300 -0.217 0.000 0.926 13 V CB 1.528 32.996 31.823 -0.590 0.000 0.992 13 V HN 0.776 nan 8.190 nan 0.000 0.457 14 L N 3.632 124.687 121.223 -0.281 0.000 2.295 14 L HA 0.450 4.793 4.340 0.004 0.000 0.281 14 L C -0.093 176.593 176.870 -0.308 0.000 1.018 14 L CA 0.221 54.881 54.840 -0.300 0.000 0.841 14 L CB 1.039 42.899 42.059 -0.332 0.000 1.218 14 L HN 0.736 nan 8.230 nan 0.000 0.424 15 W N 2.735 123.982 121.300 -0.088 0.000 2.523 15 W HA 0.122 4.785 4.660 0.005 0.000 0.278 15 W C 0.631 177.114 176.519 -0.061 0.000 1.236 15 W CA 0.358 57.673 57.345 -0.050 0.000 1.306 15 W CB 0.383 29.818 29.460 -0.041 0.000 1.101 15 W HN 0.572 nan 8.180 nan 0.000 0.577 16 E N -0.451 119.810 120.200 0.102 0.000 2.412 16 E HA 0.254 4.606 4.350 0.004 0.000 0.279 16 E C -1.096 175.471 176.600 -0.054 0.000 0.984 16 E CA -0.928 55.492 56.400 0.035 0.000 0.788 16 E CB 1.257 30.987 29.700 0.050 0.000 1.277 16 E HN -0.247 nan 8.360 nan 0.000 0.455 17 E N 1.360 121.527 120.200 -0.055 0.000 2.436 17 E HA 0.048 4.400 4.350 0.004 0.000 0.262 17 E C -0.584 175.961 176.600 -0.092 0.000 1.063 17 E CA 0.289 56.640 56.400 -0.081 0.000 0.944 17 E CB 0.211 29.883 29.700 -0.047 0.000 0.950 17 E HN 0.538 nan 8.360 nan 0.000 0.444 18 K N 0.020 120.351 120.400 -0.114 0.000 3.071 18 K HA -0.197 4.125 4.320 0.004 0.000 0.265 18 K C -0.530 176.001 176.600 -0.114 0.000 1.060 18 K CA 0.719 56.945 56.287 -0.102 0.000 0.767 18 K CB -0.886 31.581 32.500 -0.056 0.000 1.241 18 K HN 0.271 nan 8.250 nan 0.000 0.486 19 K N -0.380 119.916 120.400 -0.173 0.000 2.395 19 K HA 0.495 4.817 4.320 0.004 0.000 0.247 19 K C -2.601 173.830 176.600 -0.281 0.000 0.973 19 K CA -2.339 53.850 56.287 -0.164 0.000 0.828 19 K CB 1.198 33.633 32.500 -0.108 0.000 1.272 19 K HN -0.245 nan 8.250 nan 0.000 0.439 20 P HA 0.153 nan 4.420 nan 0.000 0.270 20 P C -0.432 176.704 177.300 -0.272 0.000 1.223 20 P CA -0.122 62.857 63.100 -0.201 0.000 0.785 20 P CB 0.225 31.885 31.700 -0.068 0.000 0.923 21 F N -0.125 119.719 119.950 -0.178 0.000 2.471 21 F HA 0.183 4.712 4.527 0.003 0.000 0.353 21 F C 1.471 177.225 175.800 -0.077 0.000 1.113 21 F CA 0.514 58.421 58.000 -0.154 0.000 1.262 21 F CB 0.383 39.242 39.000 -0.234 0.000 1.146 21 F HN 0.098 nan 8.300 nan 0.000 0.578 22 S N 4.339 120.139 115.700 0.166 0.000 2.422 22 S HA 0.449 4.921 4.470 0.004 0.000 0.308 22 S C -0.450 174.235 174.600 0.142 0.000 1.097 22 S CA -0.869 57.435 58.200 0.173 0.000 1.099 22 S CB -0.143 63.263 63.200 0.344 0.000 0.976 22 S HN 0.353 nan 8.310 nan 0.000 0.471 23 I N 5.770 126.380 120.570 0.067 0.000 2.421 23 I HA 0.298 4.471 4.170 0.004 0.000 0.291 23 I C 0.679 176.861 176.117 0.108 0.000 1.089 23 I CA 0.224 61.549 61.300 0.042 0.000 1.354 23 I CB -0.139 37.831 38.000 -0.049 0.000 1.413 23 I HN 0.653 nan 8.210 nan 0.000 0.513 24 E N 4.879 125.168 120.200 0.147 0.000 2.339 24 E HA 0.341 4.693 4.350 0.004 0.000 0.262 24 E C -0.571 176.119 176.600 0.151 0.000 0.934 24 E CA -0.854 55.645 56.400 0.165 0.000 0.802 24 E CB 1.993 31.824 29.700 0.219 0.000 1.275 24 E HN 0.449 nan 8.360 nan 0.000 0.427 25 E N 1.396 121.680 120.200 0.140 0.000 2.167 25 E HA 0.334 4.687 4.350 0.004 0.000 0.284 25 E C -0.692 175.986 176.600 0.129 0.000 1.016 25 E CA -0.532 55.945 56.400 0.128 0.000 0.817 25 E CB 0.908 30.671 29.700 0.105 0.000 1.080 25 E HN 0.316 nan 8.360 nan 0.000 0.397 26 V N 0.959 120.950 119.914 0.128 0.000 2.960 26 V HA 0.559 4.682 4.120 0.004 0.000 0.315 26 V C -0.584 175.589 176.094 0.132 0.000 1.087 26 V CA -1.023 61.353 62.300 0.127 0.000 0.982 26 V CB 1.814 33.700 31.823 0.106 0.000 1.039 26 V HN 0.679 nan 8.190 nan 0.000 0.437 27 E N 1.342 121.621 120.200 0.132 0.000 2.156 27 E HA 0.576 4.928 4.350 0.004 0.000 0.279 27 E C -1.284 175.395 176.600 0.132 0.000 0.965 27 E CA -0.693 55.768 56.400 0.102 0.000 0.789 27 E CB 2.208 31.951 29.700 0.072 0.000 1.098 27 E HN 0.603 nan 8.360 nan 0.000 0.397 28 V N 3.196 123.165 119.914 0.091 0.000 2.294 28 V HA 0.298 4.420 4.120 0.004 0.000 0.272 28 V C 0.453 176.519 176.094 -0.047 0.000 1.027 28 V CA -0.688 61.636 62.300 0.041 0.000 0.823 28 V CB 0.734 32.610 31.823 0.090 0.000 1.030 28 V HN 0.803 nan 8.190 nan 0.000 0.457 29 A N 8.622 131.401 122.820 -0.068 0.000 2.492 29 A HA 0.483 4.805 4.320 0.004 0.000 0.236 29 A C -2.081 175.455 177.584 -0.080 0.000 1.078 29 A CA -0.584 51.413 52.037 -0.066 0.000 0.773 29 A CB -0.277 18.689 19.000 -0.057 0.000 1.023 29 A HN 0.629 nan 8.150 nan 0.000 0.504 30 P HA 0.282 nan 4.420 nan 0.000 0.274 30 P C -2.714 174.549 177.300 -0.063 0.000 1.237 30 P CA -1.495 61.566 63.100 -0.064 0.000 0.793 30 P CB -0.211 31.455 31.700 -0.056 0.000 0.977 31 P HA 0.141 nan 4.420 nan 0.000 0.281 31 P C -0.182 177.082 177.300 -0.060 0.000 1.252 31 P CA -0.016 63.050 63.100 -0.057 0.000 0.778 31 P CB 0.750 32.423 31.700 -0.045 0.000 0.895 32 K N 1.810 122.173 120.400 -0.061 0.000 2.386 32 K HA 0.399 4.721 4.320 0.004 0.000 0.249 32 K C 0.638 177.187 176.600 -0.085 0.000 1.055 32 K CA -0.528 55.721 56.287 -0.063 0.000 0.930 32 K CB 0.116 32.585 32.500 -0.052 0.000 1.230 32 K HN 0.516 nan 8.250 nan 0.000 0.507 33 A N 0.411 123.166 122.820 -0.108 0.000 2.540 33 A HA 0.026 4.348 4.320 0.004 0.000 0.239 33 A C -0.342 177.132 177.584 -0.183 0.000 1.061 33 A CA 0.505 52.405 52.037 -0.229 0.000 0.758 33 A CB -0.866 17.990 19.000 -0.241 0.000 0.991 33 A HN 0.864 nan 8.150 nan 0.000 0.502 34 H N -0.690 118.361 119.070 -0.031 0.000 2.936 34 H HA -0.144 4.415 4.556 0.005 0.000 0.276 34 H C -0.172 175.133 175.328 -0.039 0.000 1.216 34 H CA 1.364 57.393 56.048 -0.033 0.000 1.132 34 H CB -1.477 28.265 29.762 -0.034 0.000 1.303 34 H HN 0.853 nan 8.280 nan 0.000 0.370 35 E N 0.040 120.247 120.200 0.010 0.000 2.277 35 E HA 0.637 4.989 4.350 0.004 0.000 0.266 35 E C -0.617 175.975 176.600 -0.013 0.000 0.901 35 E CA -1.085 55.310 56.400 -0.007 0.000 0.782 35 E CB 3.128 32.808 29.700 -0.034 0.000 1.228 35 E HN -0.001 nan 8.360 nan 0.000 0.424 36 V N 1.775 121.685 119.914 -0.007 0.000 2.531 36 V HA 0.420 4.543 4.120 0.004 0.000 0.301 36 V C -0.362 175.735 176.094 0.006 0.000 1.034 36 V CA -0.842 61.458 62.300 -0.001 0.000 0.865 36 V CB 1.640 33.467 31.823 0.005 0.000 0.995 36 V HN 0.556 nan 8.190 nan 0.000 0.424 37 R N 4.068 124.577 120.500 0.014 0.000 2.312 37 R HA 0.744 5.086 4.340 0.004 0.000 0.311 37 R C -1.192 175.153 176.300 0.074 0.000 1.004 37 R CA -0.370 55.757 56.100 0.045 0.000 0.902 37 R CB 0.938 31.260 30.300 0.036 0.000 1.073 37 R HN 0.731 nan 8.270 nan 0.000 0.457 38 I N 3.338 123.953 120.570 0.075 0.000 2.530 38 I HA 0.293 4.465 4.170 0.004 0.000 0.297 38 I C -0.277 175.799 176.117 -0.068 0.000 1.011 38 I CA -0.869 60.439 61.300 0.014 0.000 1.107 38 I CB 2.053 40.036 38.000 -0.030 0.000 1.285 38 I HN 0.457 nan 8.210 nan 0.000 0.436 39 K N 7.079 127.362 120.400 -0.195 0.000 2.262 39 K HA 0.388 4.711 4.320 0.004 0.000 0.282 39 K C -0.644 175.660 176.600 -0.493 0.000 1.066 39 K CA -0.614 55.320 56.287 -0.589 0.000 0.901 39 K CB 0.712 32.953 32.500 -0.431 0.000 1.089 39 K HN 0.542 nan 8.250 nan 0.000 0.476 40 M N 4.398 123.572 119.600 -0.711 0.000 2.219 40 M HA 0.007 4.490 4.480 0.004 0.000 0.353 40 M C 0.866 176.831 176.300 -0.558 0.000 1.304 40 M CA 0.070 54.947 55.300 -0.706 0.000 1.115 40 M CB 1.286 33.170 32.600 -1.194 0.000 1.664 40 M HN 0.466 nan 8.290 nan 0.000 0.459 41 V N 2.116 121.915 119.914 -0.192 0.000 2.690 41 V HA 0.310 4.432 4.120 0.004 0.000 0.240 41 V C 0.558 176.802 176.094 0.250 0.000 1.078 41 V CA 0.919 63.232 62.300 0.023 0.000 1.102 41 V CB 0.667 32.489 31.823 -0.002 0.000 0.800 41 V HN 0.931 nan 8.190 nan 0.000 0.479 42 A N -1.040 121.909 122.820 0.215 0.000 2.547 42 A HA 0.719 5.041 4.320 0.004 0.000 0.297 42 A C -0.699 177.017 177.584 0.219 0.000 1.056 42 A CA -0.129 52.040 52.037 0.219 0.000 0.688 42 A CB 2.058 21.114 19.000 0.094 0.000 1.282 42 A HN 0.048 nan 8.150 nan 0.000 0.400 43 T N 0.428 115.110 114.554 0.213 0.000 2.933 43 T HA 0.663 5.015 4.350 0.004 0.000 0.305 43 T C 0.127 174.908 174.700 0.135 0.000 1.092 43 T CA 0.338 62.562 62.100 0.207 0.000 1.008 43 T CB 1.291 70.384 68.868 0.376 0.000 1.102 43 T HN 1.646 nan 8.240 nan 0.000 0.469 44 G N 2.773 111.623 108.800 0.083 0.000 2.451 44 G HA2 0.652 4.615 3.960 0.004 0.000 0.303 44 G HA3 0.652 4.615 3.960 0.004 0.000 0.303 44 G C -0.582 174.345 174.900 0.045 0.000 1.166 44 G CA -0.700 44.417 45.100 0.028 0.000 0.884 44 G HN 0.828 nan 8.290 nan 0.000 0.514 45 I N 0.825 121.366 120.570 -0.048 0.000 2.307 45 I HA 0.230 4.403 4.170 0.004 0.000 0.289 45 I C 0.176 176.214 176.117 -0.131 0.000 1.021 45 I CA -0.405 60.805 61.300 -0.150 0.000 1.224 45 I CB 1.127 38.822 38.000 -0.508 0.000 1.376 45 I HN 0.376 nan 8.210 nan 0.000 0.470 46 C N 6.298 125.580 119.300 -0.030 0.000 2.397 46 C HA 0.415 4.878 4.460 0.004 0.000 0.343 46 C C 1.916 176.930 174.990 0.040 0.000 1.188 46 C CA -0.671 58.358 59.018 0.018 0.000 1.992 46 C CB 1.488 29.268 27.740 0.067 0.000 2.358 46 C HN 0.963 nan 8.230 nan 0.000 0.518 47 R N 2.153 122.643 120.500 -0.017 0.000 2.139 47 R HA -0.077 4.265 4.340 0.004 0.000 0.243 47 R C 2.080 178.207 176.300 -0.288 0.000 1.145 47 R CA 2.471 58.490 56.100 -0.135 0.000 0.976 47 R CB -0.637 29.569 30.300 -0.158 0.000 0.866 47 R HN 0.830 nan 8.270 nan 0.000 0.449 48 S N 0.613 116.261 115.700 -0.086 0.000 2.419 48 S HA -0.109 4.363 4.470 0.004 0.000 0.233 48 S C 1.110 175.830 174.600 0.199 0.000 1.016 48 S CA 1.360 59.578 58.200 0.029 0.000 0.974 48 S CB -0.248 62.979 63.200 0.046 0.000 0.786 48 S HN 0.448 nan 8.310 nan 0.000 0.492 49 D N 1.030 121.630 120.400 0.335 0.000 2.144 49 D HA -0.093 4.550 4.640 0.004 0.000 0.200 49 D C 1.590 178.152 176.300 0.437 0.000 0.978 49 D CA 0.987 55.235 54.000 0.413 0.000 0.833 49 D CB -0.368 40.835 40.800 0.671 0.000 0.961 49 D HN 0.365 nan 8.370 nan 0.000 0.470 50 D N -0.173 120.504 120.400 0.461 0.000 2.178 50 D HA -0.159 4.484 4.640 0.004 0.000 0.202 50 D C 1.810 178.244 176.300 0.222 0.000 0.974 50 D CA 0.904 55.130 54.000 0.375 0.000 0.841 50 D CB 0.108 41.109 40.800 0.335 0.000 0.953 50 D HN 0.120 nan 8.370 nan 0.000 0.478 51 H N -0.601 118.564 119.070 0.158 0.000 2.421 51 H HA -0.042 4.516 4.556 0.004 0.000 0.298 51 H C 2.232 177.581 175.328 0.035 0.000 1.087 51 H CA 0.895 56.997 56.048 0.090 0.000 1.330 51 H CB -0.442 29.376 29.762 0.094 0.000 1.388 51 H HN 0.135 nan 8.280 nan 0.000 0.526 52 V N 0.174 120.164 119.914 0.128 0.000 2.427 52 V HA -0.170 3.952 4.120 0.004 0.000 0.248 52 V C 2.647 178.705 176.094 -0.061 0.000 1.051 52 V CA 1.157 63.438 62.300 -0.032 0.000 1.048 52 V CB -0.570 31.105 31.823 -0.248 0.000 0.666 52 V HN 0.195 nan 8.190 nan 0.000 0.456 53 V N 0.882 120.759 119.914 -0.062 0.000 2.323 53 V HA -0.178 3.944 4.120 0.004 0.000 0.244 53 V C 2.610 178.662 176.094 -0.070 0.000 1.041 53 V CA 2.138 64.345 62.300 -0.154 0.000 1.025 53 V CB -0.740 30.947 31.823 -0.226 0.000 0.656 53 V HN 0.742 nan 8.190 nan 0.000 0.451 54 S N 0.218 115.927 115.700 0.016 0.000 2.555 54 S HA 0.116 4.589 4.470 0.004 0.000 0.230 54 S C 1.730 176.340 174.600 0.017 0.000 0.978 54 S CA 1.010 59.230 58.200 0.033 0.000 0.934 54 S CB 0.050 63.311 63.200 0.102 0.000 0.766 54 S HN 1.259 nan 8.310 nan 0.000 0.533 55 G N 0.030 108.834 108.800 0.007 0.000 2.179 55 G HA2 -0.311 3.652 3.960 0.004 0.000 0.260 55 G HA3 -0.311 3.652 3.960 0.004 0.000 0.260 55 G C 0.792 175.690 174.900 -0.003 0.000 0.977 55 G CA 0.664 45.762 45.100 -0.004 0.000 0.641 55 G HN 0.515 nan 8.290 nan 0.000 0.533 56 T N -0.496 114.058 114.554 0.000 0.000 2.777 56 T HA 0.071 4.423 4.350 0.004 0.000 0.266 56 T C 0.946 175.606 174.700 -0.067 0.000 1.040 56 T CA 1.493 63.552 62.100 -0.069 0.000 1.141 56 T CB 0.008 68.760 68.868 -0.193 0.000 0.868 56 T HN 0.459 nan 8.240 nan 0.000 0.444 57 L N 2.557 123.782 121.223 0.004 0.000 2.265 57 L HA 0.480 4.822 4.340 0.004 0.000 0.289 57 L C -0.889 176.014 176.870 0.056 0.000 1.033 57 L CA -0.620 54.252 54.840 0.053 0.000 0.814 57 L CB 1.001 43.156 42.059 0.160 0.000 1.203 57 L HN -0.140 nan 8.230 nan 0.000 0.423 58 V N 4.743 124.682 119.914 0.042 0.000 2.406 58 V HA 0.615 4.737 4.120 0.004 0.000 0.272 58 V C 0.282 176.406 176.094 0.050 0.000 1.043 58 V CA -0.184 62.133 62.300 0.028 0.000 0.915 58 V CB 1.094 32.923 31.823 0.010 0.000 0.988 58 V HN 0.880 nan 8.190 nan 0.000 0.466 59 T N 6.210 120.786 114.554 0.037 0.000 3.012 59 T HA 0.458 4.811 4.350 0.004 0.000 0.330 59 T C -2.986 171.691 174.700 -0.038 0.000 1.321 59 T CA -1.243 60.886 62.100 0.048 0.000 1.067 59 T CB 2.082 71.067 68.868 0.195 0.000 1.235 59 T HN 0.416 nan 8.240 nan 0.000 0.479 60 P HA 0.167 nan 4.420 nan 0.000 0.259 60 P C -0.793 176.388 177.300 -0.198 0.000 1.163 60 P CA 0.172 63.087 63.100 -0.308 0.000 0.760 60 P CB 0.194 31.377 31.700 -0.862 0.000 0.762 61 L N 5.566 126.738 121.223 -0.085 0.000 2.334 61 L HA 0.553 4.896 4.340 0.004 0.000 0.272 61 L C -1.910 175.021 176.870 0.101 0.000 1.020 61 L CA -2.483 52.355 54.840 -0.004 0.000 0.812 61 L CB 1.666 43.717 42.059 -0.012 0.000 1.264 61 L HN 0.226 nan 8.230 nan 0.000 0.439 62 P HA 0.214 nan 4.420 nan 0.000 0.274 62 P C -1.043 176.208 177.300 -0.081 0.000 1.237 62 P CA -0.198 62.854 63.100 -0.079 0.000 0.793 62 P CB 2.266 33.779 31.700 -0.312 0.000 0.977 63 V N 2.195 121.994 119.914 -0.191 0.000 3.048 63 V HA 0.410 4.532 4.120 0.004 0.000 0.303 63 V C -0.993 175.001 176.094 -0.167 0.000 1.214 63 V CA -1.022 61.216 62.300 -0.102 0.000 0.984 63 V CB 2.188 33.980 31.823 -0.051 0.000 1.054 63 V HN 0.328 nan 8.190 nan 0.000 0.430 64 I N 5.752 126.217 120.570 -0.174 0.000 2.306 64 I HA 0.605 4.777 4.170 0.004 0.000 0.288 64 I C 0.801 176.891 176.117 -0.045 0.000 1.036 64 I CA 0.048 61.243 61.300 -0.175 0.000 1.221 64 I CB 1.298 38.999 38.000 -0.498 0.000 1.385 64 I HN 0.839 nan 8.210 nan 0.000 0.472 65 A N 4.940 127.747 122.820 -0.021 0.000 2.445 65 A HA 0.868 5.191 4.320 0.004 0.000 0.270 65 A C 0.584 177.859 177.584 -0.516 0.000 1.495 65 A CA 0.128 52.026 52.037 -0.233 0.000 0.840 65 A CB -0.136 18.700 19.000 -0.273 0.000 1.472 65 A HN 0.987 nan 8.150 nan 0.000 0.541 66 G N -1.843 106.450 108.800 -0.844 0.000 3.190 66 G HA2 0.228 4.190 3.960 0.004 0.000 0.686 66 G HA3 0.228 4.190 3.960 0.004 0.000 0.686 66 G C -0.290 174.549 174.900 -0.103 0.000 1.033 66 G CA 0.333 44.695 45.100 -1.231 0.000 0.797 66 G HN 2.195 nan 8.290 nan 0.000 0.567 67 H N 0.209 119.200 119.070 -0.132 0.000 3.650 67 H HA 0.316 4.874 4.556 0.005 0.000 0.260 67 H C 0.176 175.527 175.328 0.039 0.000 1.194 67 H CA 0.417 56.445 56.048 -0.034 0.000 1.135 67 H CB 0.739 30.415 29.762 -0.143 0.000 1.612 67 H HN 0.566 nan 8.280 nan 0.000 0.703 68 E N 1.472 121.448 120.200 -0.373 0.000 2.173 68 E HA 0.633 4.986 4.350 0.004 0.000 0.249 68 E C -1.000 175.586 176.600 -0.024 0.000 0.923 68 E CA -0.466 55.831 56.400 -0.171 0.000 0.754 68 E CB 0.633 30.172 29.700 -0.269 0.000 1.177 68 E HN 0.526 nan 8.360 nan 0.000 0.430 69 A N 2.352 125.188 122.820 0.027 0.000 2.529 69 A HA 0.962 5.285 4.320 0.004 0.000 0.296 69 A C -1.567 176.036 177.584 0.032 0.000 1.205 69 A CA -0.254 51.810 52.037 0.046 0.000 0.671 69 A CB 1.700 20.734 19.000 0.057 0.000 1.301 69 A HN 0.530 nan 8.150 nan 0.000 0.450 70 A N -0.970 121.862 122.820 0.019 0.000 2.532 70 A HA 0.815 5.137 4.320 0.004 0.000 0.296 70 A C -0.225 177.342 177.584 -0.029 0.000 1.058 70 A CA 0.327 52.364 52.037 0.000 0.000 0.729 70 A CB 0.959 19.963 19.000 0.006 0.000 1.285 70 A HN 2.472 nan 8.150 nan 0.000 0.396 71 G N 0.063 108.834 108.800 -0.049 0.000 2.870 71 G HA2 0.671 4.633 3.960 0.004 0.000 0.299 71 G HA3 0.671 4.633 3.960 0.004 0.000 0.299 71 G C -1.498 173.366 174.900 -0.061 0.000 1.324 71 G CA -0.595 44.452 45.100 -0.089 0.000 0.808 71 G HN 0.779 nan 8.290 nan 0.000 0.535 72 I N 0.561 121.085 120.570 -0.076 0.000 2.465 72 I HA 0.324 4.496 4.170 0.004 0.000 0.291 72 I C -0.014 176.088 176.117 -0.025 0.000 1.014 72 I CA -0.974 60.302 61.300 -0.041 0.000 1.093 72 I CB 2.296 40.275 38.000 -0.035 0.000 1.267 72 I HN 0.124 nan 8.210 nan 0.000 0.431 73 V N 6.031 125.941 119.914 -0.006 0.000 2.599 73 V HA -0.038 4.085 4.120 0.004 0.000 0.300 73 V C 1.251 177.361 176.094 0.026 0.000 1.034 73 V CA 0.392 62.697 62.300 0.009 0.000 1.115 73 V CB 0.763 32.591 31.823 0.008 0.000 0.934 73 V HN 0.874 nan 8.190 nan 0.000 0.485 74 E N 3.414 123.646 120.200 0.054 0.000 2.132 74 E HA 0.029 4.381 4.350 0.004 0.000 0.193 74 E C 0.685 177.309 176.600 0.040 0.000 0.951 74 E CA 1.078 57.526 56.400 0.080 0.000 0.843 74 E CB 0.863 30.672 29.700 0.182 0.000 0.807 74 E HN 0.822 nan 8.360 nan 0.000 0.467 75 S N 0.145 115.861 115.700 0.026 0.000 2.570 75 S HA 0.617 5.089 4.470 0.004 0.000 0.270 75 S C -0.329 174.268 174.600 -0.004 0.000 1.149 75 S CA -0.914 57.288 58.200 0.003 0.000 0.837 75 S CB 1.335 64.527 63.200 -0.012 0.000 1.124 75 S HN 0.285 nan 8.310 nan 0.000 0.465 76 I N -0.888 119.673 120.570 -0.015 0.000 2.785 76 I HA 0.918 5.090 4.170 0.004 0.000 0.302 76 I C 0.364 176.456 176.117 -0.041 0.000 1.069 76 I CA -1.138 60.149 61.300 -0.022 0.000 1.045 76 I CB 1.593 39.583 38.000 -0.017 0.000 1.236 76 I HN 0.854 nan 8.210 nan 0.000 0.429 77 G N 2.562 111.328 108.800 -0.056 0.000 2.621 77 G HA2 0.240 4.202 3.960 0.004 0.000 0.271 77 G HA3 0.240 4.202 3.960 0.004 0.000 0.271 77 G C -0.465 174.362 174.900 -0.123 0.000 1.236 77 G CA -0.604 44.444 45.100 -0.088 0.000 0.958 77 G HN 0.805 nan 8.290 nan 0.000 0.512 78 E N -0.532 119.573 120.200 -0.158 0.000 2.415 78 E HA 0.315 4.667 4.350 0.004 0.000 0.263 78 E C 1.185 177.581 176.600 -0.339 0.000 0.995 78 E CA 1.201 57.490 56.400 -0.185 0.000 0.915 78 E CB 0.596 30.196 29.700 -0.168 0.000 0.951 78 E HN 0.908 nan 8.360 nan 0.000 0.449 79 G N 2.175 110.840 108.800 -0.224 0.000 2.199 79 G HA2 -0.279 3.684 3.960 0.004 0.000 0.254 79 G HA3 -0.279 3.684 3.960 0.004 0.000 0.254 79 G C 0.321 175.214 174.900 -0.012 0.000 0.982 79 G CA 0.060 45.044 45.100 -0.194 0.000 0.632 79 G HN 0.463 nan 8.290 nan 0.000 0.529 80 V N 2.243 122.133 119.914 -0.040 0.000 2.479 80 V HA 0.448 4.570 4.120 0.004 0.000 0.281 80 V C 1.623 177.741 176.094 0.040 0.000 1.031 80 V CA 1.411 63.742 62.300 0.050 0.000 1.038 80 V CB 1.109 32.940 31.823 0.012 0.000 0.981 80 V HN 0.728 nan 8.190 nan 0.000 0.478 81 T N -0.860 113.729 114.554 0.057 0.000 2.955 81 T HA -0.043 4.309 4.350 0.004 0.000 0.251 81 T C 1.498 176.213 174.700 0.024 0.000 1.002 81 T CA 0.559 62.680 62.100 0.035 0.000 0.970 81 T CB 0.143 69.034 68.868 0.038 0.000 1.091 81 T HN 0.679 nan 8.240 nan 0.000 0.495 82 T N 1.018 115.588 114.554 0.026 0.000 3.067 82 T HA 0.369 4.721 4.350 0.004 0.000 0.257 82 T C 0.677 175.384 174.700 0.012 0.000 1.105 82 T CA 0.432 62.542 62.100 0.016 0.000 1.104 82 T CB -0.480 68.395 68.868 0.013 0.000 0.925 82 T HN 0.592 nan 8.240 nan 0.000 0.498 83 V N -2.435 117.486 119.914 0.012 0.000 3.130 83 V HA 0.770 4.893 4.120 0.004 0.000 0.310 83 V C -1.005 175.093 176.094 0.006 0.000 1.158 83 V CA -1.685 60.620 62.300 0.008 0.000 1.029 83 V CB 2.252 34.079 31.823 0.007 0.000 1.057 83 V HN 0.144 nan 8.190 nan 0.000 0.436 84 R N 0.750 121.252 120.500 0.005 0.000 2.888 84 R HA 0.619 4.962 4.340 0.004 0.000 0.266 84 R C -2.909 173.393 176.300 0.004 0.000 1.020 84 R CA -2.217 53.885 56.100 0.003 0.000 0.963 84 R CB 2.425 32.726 30.300 0.003 0.000 1.197 84 R HN 0.523 nan 8.270 nan 0.000 0.481 85 P HA -0.010 nan 4.420 nan 0.000 0.263 85 P C 0.431 177.735 177.300 0.007 0.000 1.195 85 P CA 1.071 64.175 63.100 0.007 0.000 0.762 85 P CB 0.488 32.191 31.700 0.006 0.000 0.799 86 G N 2.376 111.181 108.800 0.008 0.000 2.284 86 G HA2 -0.177 3.785 3.960 0.004 0.000 0.216 86 G HA3 -0.177 3.785 3.960 0.004 0.000 0.216 86 G C -0.053 174.848 174.900 0.003 0.000 1.009 86 G CA -0.399 44.705 45.100 0.006 0.000 0.625 86 G HN 0.492 nan 8.290 nan 0.000 0.501 87 D N 1.929 122.330 120.400 0.002 0.000 2.414 87 D HA 0.375 5.018 4.640 0.004 0.000 0.242 87 D C 0.693 176.992 176.300 -0.002 0.000 1.129 87 D CA 0.325 54.326 54.000 0.002 0.000 0.885 87 D CB 0.719 41.520 40.800 0.003 0.000 1.198 87 D HN 0.367 nan 8.370 nan 0.000 0.437 88 K N 0.966 121.365 120.400 -0.001 0.000 2.322 88 K HA 0.348 4.671 4.320 0.004 0.000 0.283 88 K C -0.078 176.522 176.600 -0.001 0.000 1.042 88 K CA -0.517 55.768 56.287 -0.003 0.000 0.958 88 K CB 1.026 33.527 32.500 0.002 0.000 0.984 88 K HN 0.260 nan 8.250 nan 0.000 0.473 89 V N 0.272 120.183 119.914 -0.005 0.000 3.078 89 V HA 0.621 4.744 4.120 0.004 0.000 0.311 89 V C -0.624 175.470 176.094 0.000 0.000 1.138 89 V CA -1.150 61.149 62.300 -0.001 0.000 1.007 89 V CB 1.822 33.643 31.823 -0.004 0.000 1.045 89 V HN 0.616 nan 8.190 nan 0.000 0.432 90 I N 3.189 123.763 120.570 0.007 0.000 2.418 90 I HA 0.509 4.681 4.170 0.004 0.000 0.287 90 I C -2.534 173.586 176.117 0.005 0.000 1.008 90 I CA -2.173 59.135 61.300 0.014 0.000 1.104 90 I CB 2.871 40.891 38.000 0.033 0.000 1.264 90 I HN 0.533 nan 8.210 nan 0.000 0.438 91 P HA 0.215 nan 4.420 nan 0.000 0.275 91 P C -1.064 176.228 177.300 -0.013 0.000 1.227 91 P CA -0.127 62.978 63.100 0.007 0.000 0.781 91 P CB 0.744 32.462 31.700 0.031 0.000 0.906 92 L N 4.083 125.267 121.223 -0.065 0.000 2.298 92 L HA 0.350 4.693 4.340 0.004 0.000 0.284 92 L C 1.457 178.209 176.870 -0.196 0.000 1.013 92 L CA -0.763 53.954 54.840 -0.205 0.000 0.824 92 L CB 0.845 42.764 42.059 -0.234 0.000 1.221 92 L HN 0.374 nan 8.230 nan 0.000 0.418 93 F N 0.282 120.092 119.950 -0.233 0.000 2.502 93 F HA 0.088 4.617 4.527 0.003 0.000 0.298 93 F C 0.736 176.404 175.800 -0.220 0.000 1.111 93 F CA -0.054 57.822 58.000 -0.207 0.000 1.445 93 F CB -0.313 38.582 39.000 -0.176 0.000 1.081 93 F HN 0.245 nan 8.300 nan 0.000 0.558 94 T N 4.645 118.698 114.554 -0.834 0.000 2.821 94 T HA 0.351 4.703 4.350 0.004 0.000 0.307 94 T C -2.507 171.979 174.700 -0.357 0.000 1.034 94 T CA -1.506 60.273 62.100 -0.536 0.000 0.953 94 T CB 1.524 70.008 68.868 -0.641 0.000 0.968 94 T HN -0.077 nan 8.240 nan 0.000 0.462 95 P HA 0.211 nan 4.420 nan 0.000 0.275 95 P C -0.681 176.541 177.300 -0.129 0.000 1.266 95 P CA -0.548 62.452 63.100 -0.167 0.000 0.793 95 P CB 0.727 32.342 31.700 -0.142 0.000 1.074 96 Q N -0.065 119.680 119.800 -0.091 0.000 3.412 96 Q HA 0.215 4.557 4.340 0.004 0.000 0.219 96 Q C 0.735 176.704 176.000 -0.053 0.000 0.913 96 Q CA -0.412 55.357 55.803 -0.056 0.000 0.722 96 Q CB -0.064 28.658 28.738 -0.026 0.000 1.385 96 Q HN 0.624 nan 8.270 nan 0.000 0.461 97 C N 0.785 120.048 119.300 -0.063 0.000 2.419 97 C HA 0.244 4.707 4.460 0.004 0.000 0.281 97 C C 1.689 176.650 174.990 -0.047 0.000 1.336 97 C CA 1.148 60.128 59.018 -0.063 0.000 1.770 97 C CB -1.098 26.599 27.740 -0.070 0.000 1.929 97 C HN 1.081 nan 8.230 nan 0.000 0.509 98 G N 0.232 109.014 108.800 -0.030 0.000 2.179 98 G HA2 -0.289 3.673 3.960 0.004 0.000 0.260 98 G HA3 -0.289 3.673 3.960 0.004 0.000 0.260 98 G C 0.817 175.708 174.900 -0.015 0.000 0.977 98 G CA 0.772 45.862 45.100 -0.016 0.000 0.641 98 G HN 0.629 nan 8.290 nan 0.000 0.533 99 K N -0.758 119.629 120.400 -0.022 0.000 2.464 99 K HA 0.281 4.603 4.320 0.004 0.000 0.206 99 K C 1.756 178.347 176.600 -0.015 0.000 1.186 99 K CA 0.479 56.753 56.287 -0.021 0.000 0.990 99 K CB 0.517 32.997 32.500 -0.034 0.000 1.003 99 K HN 0.681 nan 8.250 nan 0.000 0.562 100 C N 0.191 119.481 119.300 -0.017 0.000 2.517 100 C HA 0.338 4.800 4.460 0.004 0.000 0.357 100 C C 1.964 176.959 174.990 0.009 0.000 1.485 100 C CA -0.687 58.324 59.018 -0.013 0.000 2.148 100 C CB 0.989 28.712 27.740 -0.028 0.000 2.019 100 C HN 0.518 nan 8.230 nan 0.000 0.576 101 R N 0.469 120.977 120.500 0.014 0.000 2.152 101 R HA -0.047 4.296 4.340 0.004 0.000 0.232 101 R C 1.291 177.630 176.300 0.065 0.000 1.117 101 R CA 2.211 58.334 56.100 0.038 0.000 0.981 101 R CB -0.684 29.636 30.300 0.033 0.000 0.870 101 R HN 0.645 nan 8.270 nan 0.000 0.451 102 V N 0.208 120.148 119.914 0.043 0.000 2.407 102 V HA -0.212 3.910 4.120 0.004 0.000 0.245 102 V C 2.537 178.683 176.094 0.086 0.000 1.041 102 V CA 1.537 63.873 62.300 0.059 0.000 1.040 102 V CB -0.457 31.385 31.823 0.033 0.000 0.671 102 V HN 0.546 nan 8.190 nan 0.000 0.455 103 C N 0.021 119.351 119.300 0.049 0.000 2.425 103 C HA -0.144 4.319 4.460 0.004 0.000 0.277 103 C C 2.687 177.712 174.990 0.059 0.000 1.280 103 C CA 0.982 60.026 59.018 0.044 0.000 1.744 103 C CB -0.977 26.770 27.740 0.012 0.000 1.989 103 C HN 0.505 nan 8.230 nan 0.000 0.491 104 K N -0.594 119.842 120.400 0.060 0.000 2.366 104 K HA -0.025 4.297 4.320 0.004 0.000 0.198 104 K C 0.950 177.595 176.600 0.076 0.000 1.044 104 K CA 0.256 56.575 56.287 0.053 0.000 0.973 104 K CB -0.172 32.349 32.500 0.036 0.000 0.767 104 K HN 0.588 nan 8.250 nan 0.000 0.475 105 H N 0.676 119.756 119.070 0.017 0.000 2.683 105 H HA 0.050 4.607 4.556 0.003 0.000 0.339 105 H C -2.018 173.324 175.328 0.024 0.000 1.081 105 H CA -1.912 54.148 56.048 0.020 0.000 1.432 105 H CB 1.546 31.321 29.762 0.022 0.000 1.462 105 H HN -0.127 nan 8.280 nan 0.000 0.557 106 P HA -0.095 nan 4.420 nan 0.000 0.218 106 P C 0.820 178.183 177.300 0.105 0.000 1.149 106 P CA 1.153 64.229 63.100 -0.041 0.000 0.817 106 P CB 0.597 32.220 31.700 -0.129 0.000 0.785 107 E N -0.791 119.597 120.200 0.313 0.000 2.206 107 E HA 0.182 4.535 4.350 0.004 0.000 0.195 107 E C 1.320 178.041 176.600 0.202 0.000 0.935 107 E CA 0.172 56.731 56.400 0.266 0.000 0.875 107 E CB -0.758 29.118 29.700 0.294 0.000 0.841 107 E HN 0.033 nan 8.360 nan 0.000 0.477 108 G N 0.801 109.725 108.800 0.206 0.000 2.614 108 G HA2 0.053 4.016 3.960 0.004 0.000 0.239 108 G HA3 0.053 4.016 3.960 0.004 0.000 0.239 108 G C 0.435 175.396 174.900 0.103 0.000 1.240 108 G CA 0.311 45.442 45.100 0.053 0.000 0.842 108 G HN 0.356 nan 8.290 nan 0.000 0.584 109 N N -0.679 118.090 118.700 0.116 0.000 2.067 109 N HA 0.003 4.746 4.740 0.004 0.000 0.227 109 N C -0.006 175.606 175.510 0.170 0.000 1.348 109 N CA -0.440 52.694 53.050 0.140 0.000 0.879 109 N CB 0.243 38.831 38.487 0.168 0.000 1.109 109 N HN 0.289 nan 8.380 nan 0.000 0.501 110 F N 3.451 123.400 119.950 -0.003 0.000 2.661 110 F HA 0.298 4.824 4.527 -0.001 0.000 0.356 110 F C 0.759 176.546 175.800 -0.023 0.000 1.244 110 F CA -1.397 56.594 58.000 -0.015 0.000 1.290 110 F CB -0.724 38.266 39.000 -0.017 0.000 1.677 110 F HN 0.143 nan 8.300 nan 0.000 0.649 111 C N 5.061 124.275 119.300 -0.143 0.000 2.502 111 C HA -0.040 4.422 4.460 0.004 0.000 0.404 111 C C 1.929 176.757 174.990 -0.271 0.000 1.409 111 C CA -0.326 58.596 59.018 -0.160 0.000 1.648 111 C CB -0.663 26.995 27.740 -0.136 0.000 2.571 111 C HN 0.833 nan 8.230 nan 0.000 0.601 112 L N 4.358 125.478 121.223 -0.171 0.000 2.622 112 L HA 0.010 4.353 4.340 0.004 0.000 0.233 112 L C 2.157 178.924 176.870 -0.171 0.000 1.156 112 L CA 0.881 55.620 54.840 -0.169 0.000 0.866 112 L CB -0.549 41.458 42.059 -0.087 0.000 0.980 112 L HN 0.711 nan 8.230 nan 0.000 0.448 113 K N 0.666 120.961 120.400 -0.176 0.000 2.387 113 K HA 0.083 4.405 4.320 0.004 0.000 0.198 113 K C 0.232 176.724 176.600 -0.180 0.000 1.022 113 K CA -0.153 56.046 56.287 -0.147 0.000 1.128 113 K CB -0.151 32.280 32.500 -0.114 0.000 0.853 113 K HN 0.473 nan 8.250 nan 0.000 0.523 114 N N 0.410 118.944 118.700 -0.277 0.000 2.381 114 N HA -0.108 4.635 4.740 0.004 0.000 0.241 114 N C 0.081 175.480 175.510 -0.186 0.000 1.279 114 N CA 0.161 53.036 53.050 -0.291 0.000 0.896 114 N CB 0.502 38.651 38.487 -0.563 0.000 1.118 114 N HN -0.209 nan 8.380 nan 0.000 0.438 115 D N -0.152 120.174 120.400 -0.124 0.000 2.559 115 D HA 0.217 4.859 4.640 0.004 0.000 0.234 115 D C 0.282 176.561 176.300 -0.035 0.000 1.226 115 D CA -0.156 53.805 54.000 -0.065 0.000 0.830 115 D CB -0.027 40.747 40.800 -0.044 0.000 1.028 115 D HN 0.531 nan 8.370 nan 0.000 0.492 116 L N -0.260 120.951 121.223 -0.020 0.000 2.269 116 L HA 0.076 4.418 4.340 0.004 0.000 0.200 116 L C 2.485 179.446 176.870 0.152 0.000 1.069 116 L CA 1.007 55.901 54.840 0.090 0.000 0.804 116 L CB -0.471 41.737 42.059 0.249 0.000 0.987 116 L HN 0.103 nan 8.230 nan 0.000 0.468 117 S N -0.890 114.919 115.700 0.181 0.000 2.383 117 S HA -0.122 4.351 4.470 0.004 0.000 0.227 117 S C 1.136 175.790 174.600 0.090 0.000 1.026 117 S CA 0.787 59.102 58.200 0.193 0.000 0.981 117 S CB -0.213 63.120 63.200 0.222 0.000 0.818 117 S HN 0.295 nan 8.310 nan 0.000 0.472 118 M N 1.970 121.602 119.600 0.053 0.000 2.151 118 M HA 0.405 4.887 4.480 0.004 0.000 0.229 118 M C -3.057 173.258 176.300 0.025 0.000 1.029 118 M CA -1.938 53.382 55.300 0.035 0.000 0.765 118 M CB 1.617 34.232 32.600 0.026 0.000 1.969 118 M HN -0.100 nan 8.290 nan 0.000 0.352 119 P HA 0.052 nan 4.420 nan 0.000 0.261 119 P C -0.301 177.016 177.300 0.028 0.000 1.183 119 P CA 0.330 63.452 63.100 0.037 0.000 0.761 119 P CB 0.563 32.304 31.700 0.069 0.000 0.785 120 R N 2.469 122.992 120.500 0.039 0.000 2.195 120 R HA 0.195 4.537 4.340 0.004 0.000 0.197 120 R C 1.286 177.655 176.300 0.115 0.000 0.990 120 R CA 0.540 56.672 56.100 0.054 0.000 1.048 120 R CB -0.124 30.211 30.300 0.059 0.000 0.997 120 R HN 0.724 nan 8.270 nan 0.000 0.502 121 G N 2.254 111.150 108.800 0.160 0.000 2.198 121 G HA2 -0.280 3.682 3.960 0.004 0.000 0.257 121 G HA3 -0.280 3.682 3.960 0.004 0.000 0.257 121 G C 0.147 175.292 174.900 0.409 0.000 1.042 121 G CA 0.685 45.970 45.100 0.308 0.000 0.791 121 G HN 0.480 nan 8.290 nan 0.000 0.502 122 T N -3.375 111.299 114.554 0.201 0.000 2.910 122 T HA 0.822 5.175 4.350 0.004 0.000 0.287 122 T C 0.767 175.374 174.700 -0.155 0.000 1.050 122 T CA -1.099 61.034 62.100 0.056 0.000 1.011 122 T CB 1.809 70.709 68.868 0.052 0.000 1.195 122 T HN 0.088 nan 8.240 nan 0.000 0.540 123 M N 1.114 120.542 119.600 -0.287 0.000 1.921 123 M HA 0.266 4.748 4.480 0.004 0.000 0.243 123 M C 1.728 177.943 176.300 -0.140 0.000 1.280 123 M CA -0.347 54.775 55.300 -0.297 0.000 0.988 123 M CB 0.109 32.534 32.600 -0.292 0.000 1.336 123 M HN 0.715 nan 8.290 nan 0.000 0.496 124 Q N 0.932 120.666 119.800 -0.111 0.000 2.226 124 Q HA -0.157 4.185 4.340 0.004 0.000 0.204 124 Q C 1.011 176.979 176.000 -0.053 0.000 0.975 124 Q CA 1.487 57.247 55.803 -0.072 0.000 0.866 124 Q CB -0.431 28.270 28.738 -0.062 0.000 0.915 124 Q HN 0.696 nan 8.270 nan 0.000 0.440 125 D N -1.384 118.983 120.400 -0.055 0.000 2.349 125 D HA 0.030 4.673 4.640 0.004 0.000 0.224 125 D C 1.041 177.323 176.300 -0.030 0.000 1.029 125 D CA 0.817 54.795 54.000 -0.036 0.000 0.879 125 D CB -0.118 40.663 40.800 -0.033 0.000 0.906 125 D HN 0.247 nan 8.370 nan 0.000 0.528 126 G N -0.068 108.712 108.800 -0.033 0.000 2.157 126 G HA2 -0.238 3.725 3.960 0.004 0.000 0.248 126 G HA3 -0.238 3.725 3.960 0.004 0.000 0.248 126 G C 0.395 175.293 174.900 -0.003 0.000 0.979 126 G CA 0.613 45.709 45.100 -0.007 0.000 0.650 126 G HN 0.842 nan 8.290 nan 0.000 0.529 127 T N -2.300 112.235 114.554 -0.031 0.000 2.942 127 T HA 0.768 5.120 4.350 0.004 0.000 0.289 127 T C 0.009 174.688 174.700 -0.034 0.000 1.044 127 T CA 0.279 62.365 62.100 -0.024 0.000 1.023 127 T CB 2.210 71.064 68.868 -0.024 0.000 1.123 127 T HN 0.974 nan 8.240 nan 0.000 0.512 128 S N -0.532 115.179 115.700 0.018 0.000 2.617 128 S HA 0.427 4.899 4.470 0.004 0.000 0.283 128 S C 0.729 175.393 174.600 0.107 0.000 1.189 128 S CA -0.942 57.345 58.200 0.146 0.000 1.036 128 S CB 0.605 63.880 63.200 0.125 0.000 1.014 128 S HN 0.660 nan 8.310 nan 0.000 0.522 129 R N 1.950 122.561 120.500 0.186 0.000 2.393 129 R HA 0.209 4.552 4.340 0.004 0.000 0.244 129 R C -1.026 175.134 176.300 -0.233 0.000 0.920 129 R CA 0.206 56.240 56.100 -0.111 0.000 1.076 129 R CB -0.216 29.957 30.300 -0.212 0.000 1.119 129 R HN 0.496 nan 8.270 nan 0.000 0.524 130 F N 0.678 120.637 119.950 0.014 0.000 2.482 130 F HA 0.355 4.884 4.527 0.003 0.000 0.331 130 F C 0.567 176.349 175.800 -0.029 0.000 1.115 130 F CA -0.895 57.073 58.000 -0.054 0.000 0.955 130 F CB 1.939 40.845 39.000 -0.157 0.000 1.136 130 F HN -0.206 nan 8.300 nan 0.000 0.452 131 T N -0.811 113.858 114.554 0.192 0.000 2.900 131 T HA 0.635 4.987 4.350 0.004 0.000 0.295 131 T C -1.362 173.419 174.700 0.134 0.000 1.044 131 T CA -0.901 61.277 62.100 0.130 0.000 0.995 131 T CB 1.538 70.463 68.868 0.096 0.000 1.072 131 T HN 0.838 nan 8.240 nan 0.000 0.473 132 C N 3.543 122.934 119.300 0.151 0.000 2.551 132 C HA 0.678 5.140 4.460 0.004 0.000 0.332 132 C C 0.668 175.794 174.990 0.226 0.000 1.139 132 C CA -0.439 58.696 59.018 0.195 0.000 1.328 132 C CB -0.105 27.772 27.740 0.228 0.000 1.903 132 C HN 1.162 nan 8.230 nan 0.000 0.459 133 R N 4.040 124.640 120.500 0.165 0.000 3.516 133 R HA -0.199 4.143 4.340 0.004 0.000 0.271 133 R C 1.284 177.645 176.300 0.102 0.000 1.098 133 R CA 1.179 57.349 56.100 0.117 0.000 0.732 133 R CB -1.822 28.542 30.300 0.107 0.000 1.152 133 R HN 2.038 nan 8.270 nan 0.000 0.455 134 G N -0.967 107.891 108.800 0.097 0.000 2.245 134 G HA2 -0.366 3.597 3.960 0.004 0.000 0.264 134 G HA3 -0.366 3.597 3.960 0.004 0.000 0.264 134 G C 0.059 175.017 174.900 0.097 0.000 0.985 134 G CA 0.901 46.049 45.100 0.081 0.000 0.625 134 G HN 0.251 nan 8.290 nan 0.000 0.536 135 K N 1.553 122.038 120.400 0.141 0.000 2.130 135 K HA 0.483 4.805 4.320 0.004 0.000 0.268 135 K C -2.513 174.165 176.600 0.130 0.000 0.983 135 K CA -2.236 54.143 56.287 0.153 0.000 0.893 135 K CB 1.850 34.494 32.500 0.241 0.000 1.066 135 K HN 0.172 nan 8.250 nan 0.000 0.450 136 P HA 0.167 nan 4.420 nan 0.000 0.271 136 P C -0.402 176.902 177.300 0.007 0.000 1.216 136 P CA -0.125 62.995 63.100 0.032 0.000 0.771 136 P CB 0.580 32.266 31.700 -0.023 0.000 0.864 137 I N 3.091 123.658 120.570 -0.004 0.000 2.433 137 I HA 0.299 4.471 4.170 0.004 0.000 0.292 137 I C 0.844 176.953 176.117 -0.013 0.000 1.001 137 I CA -0.947 60.322 61.300 -0.051 0.000 1.119 137 I CB 0.725 38.638 38.000 -0.144 0.000 1.289 137 I HN 0.410 nan 8.210 nan 0.000 0.438 138 H N 4.381 123.495 119.070 0.072 0.000 2.607 138 H HA 0.276 4.834 4.556 0.004 0.000 0.367 138 H C 0.284 175.737 175.328 0.208 0.000 1.181 138 H CA 0.270 56.425 56.048 0.178 0.000 1.402 138 H CB 0.663 30.509 29.762 0.139 0.000 1.474 138 H HN 0.404 nan 8.280 nan 0.000 0.596 139 H N 0.631 119.926 119.070 0.375 0.000 2.534 139 H HA 0.131 4.689 4.556 0.004 0.000 0.364 139 H C -0.760 174.783 175.328 0.358 0.000 1.328 139 H CA -0.129 56.150 56.048 0.385 0.000 1.415 139 H CB 1.086 31.030 29.762 0.304 0.000 1.573 139 H HN 0.374 nan 8.280 nan 0.000 0.601 140 F N 1.476 121.571 119.950 0.243 0.000 2.553 140 F HA 0.191 4.721 4.527 0.005 0.000 0.335 140 F C -0.054 175.812 175.800 0.110 0.000 1.148 140 F CA -0.848 57.225 58.000 0.122 0.000 0.963 140 F CB 0.051 39.077 39.000 0.044 0.000 1.217 140 F HN 0.548 nan 8.300 nan 0.000 0.441 141 L N 6.073 127.123 121.223 -0.289 0.000 4.001 141 L HA -0.277 4.066 4.340 0.004 0.000 0.413 141 L C 1.159 177.980 176.870 -0.082 0.000 1.185 141 L CA 0.855 55.509 54.840 -0.309 0.000 0.963 141 L CB -2.030 39.647 42.059 -0.635 0.000 1.976 141 L HN 1.213 nan 8.230 nan 0.000 0.939 142 G N -1.050 107.762 108.800 0.019 0.000 2.166 142 G HA2 -0.382 3.581 3.960 0.004 0.000 0.260 142 G HA3 -0.382 3.581 3.960 0.004 0.000 0.260 142 G C 0.671 175.634 174.900 0.104 0.000 0.986 142 G CA 1.418 46.542 45.100 0.040 0.000 0.683 142 G HN 0.717 nan 8.290 nan 0.000 0.527 143 T N -4.590 110.052 114.554 0.147 0.000 3.272 143 T HA 0.468 4.820 4.350 0.004 0.000 0.247 143 T C 1.127 175.963 174.700 0.227 0.000 0.990 143 T CA 1.116 63.310 62.100 0.156 0.000 1.213 143 T CB 0.163 69.105 68.868 0.123 0.000 1.124 143 T HN 1.391 nan 8.240 nan 0.000 0.401 144 S N 2.039 117.881 115.700 0.237 0.000 3.430 144 S HA -0.118 4.355 4.470 0.004 0.000 0.442 144 S C 0.778 175.445 174.600 0.112 0.000 0.845 144 S CA 0.695 59.012 58.200 0.194 0.000 1.357 144 S CB -1.662 61.694 63.200 0.260 0.000 0.925 144 S HN 1.118 nan 8.310 nan 0.000 0.642 145 T N -2.287 112.280 114.554 0.021 0.000 3.069 145 T HA 0.321 4.674 4.350 0.004 0.000 0.252 145 T C 0.264 175.086 174.700 0.203 0.000 1.053 145 T CA -0.175 61.953 62.100 0.047 0.000 0.964 145 T CB -0.107 68.784 68.868 0.037 0.000 1.005 145 T HN 0.324 nan 8.240 nan 0.000 0.532 146 F N 2.975 122.982 119.950 0.095 0.000 2.752 146 F HA 0.685 5.215 4.527 0.005 0.000 0.332 146 F C 0.742 176.595 175.800 0.089 0.000 1.188 146 F CA -1.544 56.553 58.000 0.161 0.000 1.296 146 F CB -0.876 38.198 39.000 0.123 0.000 1.526 146 F HN 0.215 nan 8.300 nan 0.000 0.576 147 S N -0.551 115.184 115.700 0.059 0.000 2.547 147 S HA 0.276 4.749 4.470 0.004 0.000 0.270 147 S C 0.580 174.934 174.600 -0.409 0.000 1.150 147 S CA -0.495 57.663 58.200 -0.069 0.000 0.850 147 S CB 1.473 64.656 63.200 -0.027 0.000 1.118 147 S HN 0.366 nan 8.310 nan 0.000 0.461 148 Q N 0.696 120.328 119.800 -0.280 0.000 2.119 148 Q HA 0.025 4.367 4.340 0.004 0.000 0.201 148 Q C -0.643 174.922 176.000 -0.725 0.000 0.972 148 Q CA 1.402 56.877 55.803 -0.546 0.000 0.847 148 Q CB 0.089 28.784 28.738 -0.073 0.000 0.903 148 Q HN 0.669 nan 8.270 nan 0.000 0.433 149 Y N -1.517 118.687 120.300 -0.159 0.000 2.477 149 Y HA 0.428 4.980 4.550 0.004 0.000 0.347 149 Y C -0.092 175.845 175.900 0.062 0.000 0.981 149 Y CA -0.681 57.375 58.100 -0.073 0.000 1.033 149 Y CB 2.426 40.877 38.460 -0.014 0.000 1.245 149 Y HN -0.305 nan 8.280 nan 0.000 0.455 150 T N 1.297 115.962 114.554 0.185 0.000 2.864 150 T HA 0.761 5.113 4.350 0.004 0.000 0.299 150 T C -1.930 172.832 174.700 0.102 0.000 1.166 150 T CA -0.557 61.683 62.100 0.235 0.000 1.007 150 T CB 1.207 70.237 68.868 0.270 0.000 1.219 150 T HN 0.339 nan 8.240 nan 0.000 0.506 151 V N 3.416 123.348 119.914 0.031 0.000 2.448 151 V HA 0.769 4.891 4.120 0.004 0.000 0.295 151 V C -0.108 176.013 176.094 0.045 0.000 1.025 151 V CA -0.576 61.724 62.300 0.001 0.000 0.859 151 V CB 1.279 33.055 31.823 -0.079 0.000 0.988 151 V HN 0.856 nan 8.190 nan 0.000 0.431 152 V N 0.710 120.635 119.914 0.018 0.000 2.962 152 V HA 0.677 4.799 4.120 0.004 0.000 0.313 152 V C -0.500 175.583 176.094 -0.018 0.000 1.099 152 V CA -0.877 61.429 62.300 0.010 0.000 0.971 152 V CB 2.230 34.068 31.823 0.024 0.000 1.028 152 V HN 0.730 nan 8.190 nan 0.000 0.430 153 D N 1.725 122.105 120.400 -0.033 0.000 2.362 153 D HA 0.094 4.736 4.640 0.004 0.000 0.242 153 D C 0.817 177.109 176.300 -0.013 0.000 1.132 153 D CA 0.324 54.308 54.000 -0.026 0.000 0.907 153 D CB 1.989 42.763 40.800 -0.044 0.000 1.195 153 D HN 0.933 nan 8.370 nan 0.000 0.429 154 E N 1.002 121.208 120.200 0.009 0.000 2.153 154 E HA -0.174 4.178 4.350 0.004 0.000 0.194 154 E C 1.982 178.571 176.600 -0.017 0.000 0.988 154 E CA 0.766 57.173 56.400 0.012 0.000 0.811 154 E CB -0.029 29.701 29.700 0.050 0.000 0.746 154 E HN 0.587 nan 8.360 nan 0.000 0.466 155 I N -2.113 118.435 120.570 -0.037 0.000 3.001 155 I HA -0.000 4.172 4.170 0.004 0.000 0.268 155 I C 0.986 177.065 176.117 -0.064 0.000 1.267 155 I CA 0.638 61.905 61.300 -0.055 0.000 1.472 155 I CB 0.351 38.308 38.000 -0.072 0.000 1.089 155 I HN -0.127 nan 8.210 nan 0.000 0.468 156 S N 0.754 116.419 115.700 -0.058 0.000 2.562 156 S HA 0.460 4.932 4.470 0.004 0.000 0.246 156 S C -0.127 174.444 174.600 -0.049 0.000 1.056 156 S CA -0.322 57.837 58.200 -0.069 0.000 1.042 156 S CB 0.548 63.712 63.200 -0.060 0.000 0.822 156 S HN 0.286 nan 8.310 nan 0.000 0.465 157 V N 1.143 121.035 119.914 -0.037 0.000 2.932 157 V HA 0.845 4.968 4.120 0.004 0.000 0.307 157 V C -1.687 174.397 176.094 -0.017 0.000 1.147 157 V CA -0.642 61.644 62.300 -0.023 0.000 0.951 157 V CB 1.969 33.786 31.823 -0.009 0.000 1.031 157 V HN 0.287 nan 8.190 nan 0.000 0.426 158 A N 5.403 128.217 122.820 -0.010 0.000 2.343 158 A HA 0.711 5.034 4.320 0.004 0.000 0.316 158 A C -0.578 177.009 177.584 0.006 0.000 1.104 158 A CA -0.722 51.315 52.037 0.000 0.000 0.768 158 A CB 1.310 20.314 19.000 0.007 0.000 1.213 158 A HN 0.844 nan 8.150 nan 0.000 0.456 159 K N 3.251 123.655 120.400 0.007 0.000 2.322 159 K HA 0.478 4.801 4.320 0.004 0.000 0.283 159 K C -0.276 176.331 176.600 0.012 0.000 1.042 159 K CA -0.127 56.165 56.287 0.008 0.000 0.958 159 K CB 0.201 32.706 32.500 0.008 0.000 0.984 159 K HN 0.721 nan 8.250 nan 0.000 0.473 160 I N -0.825 119.753 120.570 0.013 0.000 3.237 160 I HA 0.370 4.542 4.170 0.004 0.000 0.308 160 I C -0.105 176.021 176.117 0.015 0.000 1.093 160 I CA -1.144 60.167 61.300 0.018 0.000 1.001 160 I CB 1.244 39.258 38.000 0.023 0.000 1.245 160 I HN 0.482 nan 8.210 nan 0.000 0.485 161 D N 1.447 121.857 120.400 0.018 0.000 2.450 161 D HA 0.081 4.723 4.640 0.004 0.000 0.247 161 D C 1.105 177.412 176.300 0.011 0.000 1.162 161 D CA 0.458 54.465 54.000 0.013 0.000 0.879 161 D CB 1.736 42.542 40.800 0.011 0.000 1.163 161 D HN 0.724 nan 8.370 nan 0.000 0.472 162 A N 3.769 126.593 122.820 0.006 0.000 2.076 162 A HA -0.129 4.193 4.320 0.004 0.000 0.220 162 A C 1.809 179.396 177.584 0.005 0.000 1.160 162 A CA 1.828 53.868 52.037 0.005 0.000 0.653 162 A CB -0.037 18.964 19.000 0.002 0.000 0.801 162 A HN 0.612 nan 8.150 nan 0.000 0.455 163 A N -0.003 122.819 122.820 0.004 0.000 2.308 163 A HA 0.393 4.715 4.320 0.004 0.000 0.217 163 A C 1.244 178.838 177.584 0.015 0.000 1.216 163 A CA 0.613 52.652 52.037 0.003 0.000 0.864 163 A CB -0.622 18.373 19.000 -0.009 0.000 0.902 163 A HN 0.793 nan 8.150 nan 0.000 0.499 164 S N 1.423 117.140 115.700 0.028 0.000 2.549 164 S HA 0.317 4.789 4.470 0.004 0.000 0.286 164 S C -2.693 171.939 174.600 0.053 0.000 1.314 164 S CA -1.041 57.195 58.200 0.059 0.000 1.062 164 S CB 0.180 63.418 63.200 0.064 0.000 0.865 164 S HN 0.198 nan 8.310 nan 0.000 0.498 165 P HA 0.180 nan 4.420 nan 0.000 0.273 165 P C 0.617 177.935 177.300 0.029 0.000 1.319 165 P CA -0.286 62.850 63.100 0.061 0.000 0.885 165 P CB 0.202 31.961 31.700 0.098 0.000 1.015 166 L N 2.459 123.692 121.223 0.017 0.000 2.187 166 L HA -0.180 4.162 4.340 0.004 0.000 0.213 166 L C 2.243 179.114 176.870 0.001 0.000 1.100 166 L CA 1.387 56.231 54.840 0.006 0.000 0.765 166 L CB -0.700 41.364 42.059 0.009 0.000 0.904 166 L HN 0.368 nan 8.230 nan 0.000 0.437 167 E N 0.402 120.605 120.200 0.005 0.000 2.489 167 E HA -0.115 4.237 4.350 0.004 0.000 0.193 167 E C 1.356 177.939 176.600 -0.027 0.000 1.057 167 E CA 0.602 57.004 56.400 0.003 0.000 0.866 167 E CB 0.243 29.952 29.700 0.015 0.000 0.916 167 E HN 0.466 nan 8.360 nan 0.000 0.500 168 K N 0.414 120.775 120.400 -0.064 0.000 2.273 168 K HA 0.061 4.383 4.320 0.004 0.000 0.206 168 K C 2.077 178.514 176.600 -0.272 0.000 1.072 168 K CA 0.850 57.039 56.287 -0.163 0.000 0.953 168 K CB 0.313 32.709 32.500 -0.174 0.000 1.043 168 K HN 0.061 nan 8.250 nan 0.000 0.477 169 V N 0.736 120.496 119.914 -0.257 0.000 3.241 169 V HA -0.177 3.945 4.120 0.004 0.000 0.269 169 V C 2.175 178.214 176.094 -0.092 0.000 1.151 169 V CA 1.238 63.398 62.300 -0.233 0.000 1.158 169 V CB -1.640 30.099 31.823 -0.140 0.000 0.764 169 V HN 0.471 nan 8.190 nan 0.000 0.508 170 C N -0.155 119.113 119.300 -0.054 0.000 2.411 170 C HA -0.053 4.409 4.460 0.004 0.000 0.279 170 C C 2.418 177.421 174.990 0.021 0.000 1.288 170 C CA 0.661 59.680 59.018 0.000 0.000 1.764 170 C CB -1.869 25.880 27.740 0.015 0.000 1.974 170 C HN 0.572 nan 8.230 nan 0.000 0.498 171 L N 0.471 121.691 121.223 -0.004 0.000 2.275 171 L HA -0.019 4.323 4.340 0.004 0.000 0.215 171 L C 2.631 179.589 176.870 0.146 0.000 1.119 171 L CA 1.220 56.093 54.840 0.055 0.000 0.790 171 L CB -0.562 41.507 42.059 0.016 0.000 0.919 171 L HN 0.315 nan 8.230 nan 0.000 0.443 172 I N 0.146 120.778 120.570 0.104 0.000 2.614 172 I HA -0.144 4.028 4.170 0.004 0.000 0.258 172 I C 2.416 178.714 176.117 0.302 0.000 1.189 172 I CA 1.031 62.446 61.300 0.192 0.000 1.462 172 I CB -0.376 37.684 38.000 0.100 0.000 1.092 172 I HN 0.214 nan 8.210 nan 0.000 0.442 173 G N -1.127 107.820 108.800 0.245 0.000 2.598 173 G HA2 -0.152 3.810 3.960 0.004 0.000 0.215 173 G HA3 -0.152 3.810 3.960 0.004 0.000 0.215 173 G C 1.094 176.286 174.900 0.486 0.000 1.131 173 G CA 0.900 46.165 45.100 0.275 0.000 0.785 173 G HN 0.497 nan 8.290 nan 0.000 0.539 174 C N -2.703 116.919 119.300 0.536 0.000 3.310 174 C HA 0.438 4.900 4.460 0.004 0.000 0.174 174 C C 2.868 178.126 174.990 0.447 0.000 2.626 174 C CA 1.494 60.926 59.018 0.690 0.000 0.955 174 C CB -0.489 27.527 27.740 0.461 0.000 1.308 174 C HN 0.375 nan 8.230 nan 0.000 0.688 175 G N 0.875 109.836 108.800 0.270 0.000 2.631 175 G HA2 -0.301 3.662 3.960 0.004 0.000 0.219 175 G HA3 -0.301 3.662 3.960 0.004 0.000 0.219 175 G C 1.347 176.333 174.900 0.143 0.000 1.214 175 G CA 1.775 46.986 45.100 0.185 0.000 0.785 175 G HN 0.666 nan 8.290 nan 0.000 0.596 176 F N 2.028 122.004 119.950 0.044 0.000 2.075 176 F HA -0.087 4.443 4.527 0.006 0.000 0.297 176 F C 2.992 178.771 175.800 -0.035 0.000 1.113 176 F CA 2.112 60.093 58.000 -0.031 0.000 1.218 176 F CB -0.371 38.562 39.000 -0.112 0.000 0.984 176 F HN 0.171 nan 8.300 nan 0.000 0.472 177 S N -0.283 115.342 115.700 -0.124 0.000 2.368 177 S HA -0.187 4.286 4.470 0.004 0.000 0.225 177 S C 1.933 176.410 174.600 -0.205 0.000 1.030 177 S CA 1.672 59.721 58.200 -0.252 0.000 0.999 177 S CB -0.799 62.158 63.200 -0.405 0.000 0.844 177 S HN 0.493 nan 8.310 nan 0.000 0.459 178 T N 1.835 116.315 114.554 -0.124 0.000 2.622 178 T HA -0.085 4.268 4.350 0.004 0.000 0.266 178 T C 2.089 176.731 174.700 -0.097 0.000 1.047 178 T CA 1.530 63.613 62.100 -0.030 0.000 1.159 178 T CB -1.059 67.924 68.868 0.191 0.000 0.863 178 T HN 0.545 nan 8.240 nan 0.000 0.422 179 G N -0.082 108.642 108.800 -0.127 0.000 2.511 179 G HA2 -0.273 3.690 3.960 0.004 0.000 0.216 179 G HA3 -0.273 3.690 3.960 0.004 0.000 0.216 179 G C 1.374 176.112 174.900 -0.270 0.000 1.218 179 G CA 1.038 46.032 45.100 -0.177 0.000 0.788 179 G HN 0.502 nan 8.290 nan 0.000 0.560 180 Y N 1.922 121.884 120.300 -0.564 0.000 2.114 180 Y HA -0.139 4.414 4.550 0.004 0.000 0.282 180 Y C 2.887 178.583 175.900 -0.339 0.000 1.165 180 Y CA 2.009 59.776 58.100 -0.555 0.000 1.148 180 Y CB -0.583 37.243 38.460 -1.057 0.000 0.972 180 Y HN 0.145 nan 8.280 nan 0.000 0.504 181 G N -1.707 106.996 108.800 -0.162 0.000 2.422 181 G HA2 -0.219 3.744 3.960 0.004 0.000 0.218 181 G HA3 -0.219 3.744 3.960 0.004 0.000 0.218 181 G C 1.858 176.499 174.900 -0.432 0.000 1.140 181 G CA 0.961 45.737 45.100 -0.540 0.000 0.775 181 G HN 0.434 nan 8.290 nan 0.000 0.545 182 S N 0.848 116.387 115.700 -0.268 0.000 2.370 182 S HA -0.050 4.422 4.470 0.004 0.000 0.226 182 S C 2.759 177.364 174.600 0.008 0.000 1.033 182 S CA 1.340 59.483 58.200 -0.095 0.000 1.011 182 S CB -0.303 62.901 63.200 0.007 0.000 0.852 182 S HN 0.586 nan 8.310 nan 0.000 0.457 183 A N 0.598 123.292 122.820 -0.210 0.000 1.855 183 A HA 0.050 4.372 4.320 0.004 0.000 0.213 183 A C 2.297 179.736 177.584 -0.243 0.000 1.195 183 A CA 1.275 53.189 52.037 -0.205 0.000 0.610 183 A CB -0.645 18.064 19.000 -0.486 0.000 0.837 183 A HN 0.348 nan 8.150 nan 0.000 0.444 184 V N -0.361 119.328 119.914 -0.375 0.000 2.535 184 V HA -0.067 4.056 4.120 0.004 0.000 0.246 184 V C 2.392 178.338 176.094 -0.247 0.000 1.045 184 V CA 2.166 64.265 62.300 -0.334 0.000 1.058 184 V CB -0.321 31.239 31.823 -0.438 0.000 0.689 184 V HN 0.662 nan 8.190 nan 0.000 0.461 185 K N -0.614 119.609 120.400 -0.295 0.000 2.276 185 K HA 0.062 4.385 4.320 0.004 0.000 0.198 185 K C 1.795 178.284 176.600 -0.184 0.000 1.052 185 K CA 0.602 56.736 56.287 -0.256 0.000 0.984 185 K CB 0.568 32.801 32.500 -0.445 0.000 0.836 185 K HN 0.232 nan 8.250 nan 0.000 0.490 186 V N 0.852 120.663 119.914 -0.173 0.000 2.326 186 V HA 0.013 4.136 4.120 0.004 0.000 0.237 186 V C 2.266 178.342 176.094 -0.029 0.000 1.044 186 V CA 1.721 63.969 62.300 -0.088 0.000 1.035 186 V CB -0.372 31.413 31.823 -0.064 0.000 0.675 186 V HN 0.389 nan 8.190 nan 0.000 0.470 187 A N -0.836 121.987 122.820 0.006 0.000 1.969 187 A HA -0.159 4.163 4.320 0.004 0.000 0.218 187 A C 1.264 178.803 177.584 -0.074 0.000 1.169 187 A CA 1.367 53.414 52.037 0.016 0.000 0.635 187 A CB -0.434 18.574 19.000 0.013 0.000 0.810 187 A HN 0.626 nan 8.150 nan 0.000 0.445 188 K N -1.254 119.049 120.400 -0.163 0.000 3.244 188 K HA -0.100 4.223 4.320 0.004 0.000 0.270 188 K C -0.323 176.026 176.600 -0.419 0.000 1.016 188 K CA 0.464 56.633 56.287 -0.196 0.000 0.754 188 K CB -2.382 30.074 32.500 -0.073 0.000 1.326 188 K HN 0.261 nan 8.250 nan 0.000 0.465 189 V N 1.157 120.642 119.914 -0.714 0.000 2.790 189 V HA -0.118 4.004 4.120 0.004 0.000 0.304 189 V C 1.371 177.191 176.094 -0.456 0.000 1.142 189 V CA 1.086 62.739 62.300 -1.078 0.000 1.282 189 V CB 0.289 31.767 31.823 -0.576 0.000 0.877 189 V HN 0.553 nan 8.190 nan 0.000 0.504 190 T N 2.782 117.217 114.554 -0.198 0.000 2.929 190 T HA 0.505 4.857 4.350 0.004 0.000 0.284 190 T C -0.341 174.386 174.700 0.046 0.000 1.014 190 T CA -0.915 61.204 62.100 0.032 0.000 1.051 190 T CB 1.112 70.096 68.868 0.194 0.000 1.028 190 T HN 0.621 nan 8.240 nan 0.000 0.485 191 Q N 0.418 120.235 119.800 0.029 0.000 2.286 191 Q HA 0.386 4.729 4.340 0.004 0.000 0.290 191 Q C 1.463 177.494 176.000 0.051 0.000 1.049 191 Q CA 1.352 57.173 55.803 0.031 0.000 0.923 191 Q CB 0.189 28.940 28.738 0.020 0.000 1.183 191 Q HN 1.225 nan 8.270 nan 0.000 0.383 192 G N 1.561 110.393 108.800 0.052 0.000 2.179 192 G HA2 -0.330 3.633 3.960 0.004 0.000 0.260 192 G HA3 -0.330 3.633 3.960 0.004 0.000 0.260 192 G C 0.253 175.203 174.900 0.083 0.000 0.977 192 G CA 0.300 45.433 45.100 0.055 0.000 0.641 192 G HN 0.774 nan 8.290 nan 0.000 0.533 193 S N -0.628 115.151 115.700 0.132 0.000 2.608 193 S HA 0.640 5.113 4.470 0.004 0.000 0.261 193 S C 0.144 174.845 174.600 0.167 0.000 1.314 193 S CA 0.636 58.955 58.200 0.198 0.000 0.992 193 S CB 1.709 65.163 63.200 0.422 0.000 0.935 193 S HN 0.566 nan 8.310 nan 0.000 0.564 194 T N 1.232 115.889 114.554 0.173 0.000 2.779 194 T HA 0.546 4.898 4.350 0.004 0.000 0.280 194 T C -0.631 174.188 174.700 0.199 0.000 0.987 194 T CA -0.437 61.744 62.100 0.136 0.000 0.966 194 T CB 0.066 68.983 68.868 0.083 0.000 0.933 194 T HN 0.775 nan 8.240 nan 0.000 0.442 195 C N 2.875 122.295 119.300 0.200 0.000 2.507 195 C HA 0.930 5.393 4.460 0.004 0.000 0.319 195 C C 0.360 175.470 174.990 0.200 0.000 1.208 195 C CA -0.926 58.260 59.018 0.280 0.000 1.619 195 C CB 0.746 28.685 27.740 0.331 0.000 2.230 195 C HN 0.991 nan 8.230 nan 0.000 0.492 196 A N 2.145 125.120 122.820 0.259 0.000 2.319 196 A HA 0.778 5.100 4.320 0.004 0.000 0.310 196 A C -1.051 176.729 177.584 0.327 0.000 1.152 196 A CA -0.278 51.868 52.037 0.182 0.000 0.783 196 A CB 0.775 19.875 19.000 0.167 0.000 1.184 196 A HN 0.746 nan 8.150 nan 0.000 0.474 197 V N 3.029 123.038 119.914 0.159 0.000 2.376 197 V HA 0.398 4.520 4.120 0.004 0.000 0.287 197 V C -1.142 175.027 176.094 0.125 0.000 1.015 197 V CA -0.271 62.165 62.300 0.227 0.000 0.834 197 V CB 0.745 32.616 31.823 0.079 0.000 1.001 197 V HN 0.719 nan 8.190 nan 0.000 0.428 198 F N 3.049 123.087 119.950 0.147 0.000 2.391 198 F HA 0.733 5.263 4.527 0.006 0.000 0.359 198 F C 0.908 176.780 175.800 0.121 0.000 1.122 198 F CA 0.015 58.087 58.000 0.121 0.000 1.120 198 F CB 1.489 40.557 39.000 0.114 0.000 1.142 198 F HN 0.773 nan 8.300 nan 0.000 0.483 199 G N 4.141 113.077 108.800 0.226 0.000 3.338 199 G HA2 -0.110 3.852 3.960 0.004 0.000 0.686 199 G HA3 -0.110 3.852 3.960 0.004 0.000 0.686 199 G C -0.974 174.009 174.900 0.138 0.000 1.053 199 G CA -1.094 44.116 45.100 0.183 0.000 0.852 199 G HN 0.695 nan 8.290 nan 0.000 0.545 200 L N 2.839 124.139 121.223 0.128 0.000 3.096 200 L HA 0.489 4.832 4.340 0.004 0.000 0.272 200 L C 1.499 178.427 176.870 0.096 0.000 1.311 200 L CA -0.015 54.891 54.840 0.111 0.000 0.943 200 L CB 0.318 42.464 42.059 0.145 0.000 1.348 200 L HN 0.792 nan 8.230 nan 0.000 0.562 201 G N -0.412 108.440 108.800 0.087 0.000 2.509 201 G HA2 0.342 4.304 3.960 0.004 0.000 0.269 201 G HA3 0.342 4.304 3.960 0.004 0.000 0.269 201 G C 1.023 175.965 174.900 0.069 0.000 1.416 201 G CA 0.245 45.389 45.100 0.072 0.000 1.052 201 G HN 0.266 nan 8.290 nan 0.000 0.542 202 G N -1.463 107.375 108.800 0.063 0.000 2.422 202 G HA2 -0.082 3.880 3.960 0.004 0.000 0.218 202 G HA3 -0.082 3.880 3.960 0.004 0.000 0.218 202 G C 1.564 176.508 174.900 0.072 0.000 1.140 202 G CA 1.341 46.483 45.100 0.070 0.000 0.775 202 G HN 0.390 nan 8.290 nan 0.000 0.545 203 V N 1.334 121.289 119.914 0.069 0.000 2.488 203 V HA 0.020 4.143 4.120 0.004 0.000 0.246 203 V C 3.107 179.215 176.094 0.024 0.000 1.046 203 V CA 1.716 64.050 62.300 0.056 0.000 1.053 203 V CB -0.860 31.011 31.823 0.080 0.000 0.679 203 V HN 0.404 nan 8.190 nan 0.000 0.458 204 G N 0.284 109.110 108.800 0.044 0.000 2.418 204 G HA2 -0.208 3.754 3.960 0.004 0.000 0.217 204 G HA3 -0.208 3.754 3.960 0.004 0.000 0.217 204 G C 1.570 176.471 174.900 0.001 0.000 1.158 204 G CA 0.949 46.065 45.100 0.027 0.000 0.771 204 G HN 0.479 nan 8.290 nan 0.000 0.545 205 L N 0.876 122.120 121.223 0.035 0.000 2.141 205 L HA -0.049 4.293 4.340 0.004 0.000 0.209 205 L C 3.087 179.980 176.870 0.039 0.000 1.094 205 L CA 1.080 55.947 54.840 0.044 0.000 0.763 205 L CB -0.294 41.808 42.059 0.073 0.000 0.908 205 L HN 0.145 nan 8.230 nan 0.000 0.437 206 S N -0.566 115.151 115.700 0.028 0.000 2.402 206 S HA -0.104 4.369 4.470 0.004 0.000 0.229 206 S C 2.066 176.594 174.600 -0.120 0.000 1.021 206 S CA 0.870 59.063 58.200 -0.012 0.000 0.974 206 S CB -0.119 63.028 63.200 -0.088 0.000 0.800 206 S HN 0.158 nan 8.310 nan 0.000 0.484 207 V N 2.393 122.200 119.914 -0.179 0.000 2.307 207 V HA -0.151 3.971 4.120 0.004 0.000 0.245 207 V C 2.088 177.987 176.094 -0.325 0.000 1.045 207 V CA 1.411 63.492 62.300 -0.365 0.000 1.024 207 V CB -0.671 30.852 31.823 -0.499 0.000 0.651 207 V HN 0.459 nan 8.190 nan 0.000 0.449 208 I N -0.586 119.877 120.570 -0.179 0.000 2.118 208 I HA -0.385 3.787 4.170 0.004 0.000 0.241 208 I C 2.575 178.663 176.117 -0.048 0.000 1.070 208 I CA 2.113 63.354 61.300 -0.098 0.000 1.327 208 I CB -0.403 37.579 38.000 -0.031 0.000 1.034 208 I HN 0.295 nan 8.210 nan 0.000 0.405 209 M N 0.268 119.884 119.600 0.028 0.000 2.108 209 M HA -0.153 4.330 4.480 0.004 0.000 0.261 209 M C 2.380 178.740 176.300 0.100 0.000 1.066 209 M CA 2.102 57.485 55.300 0.138 0.000 1.107 209 M CB -0.868 31.911 32.600 0.299 0.000 1.356 209 M HN 0.404 nan 8.290 nan 0.000 0.406 210 G N -0.565 108.188 108.800 -0.078 0.000 2.402 210 G HA2 -0.192 3.771 3.960 0.004 0.000 0.216 210 G HA3 -0.192 3.771 3.960 0.004 0.000 0.216 210 G C 1.491 176.204 174.900 -0.312 0.000 1.162 210 G CA 0.945 45.765 45.100 -0.467 0.000 0.777 210 G HN 0.470 nan 8.290 nan 0.000 0.539 211 C N 0.034 119.190 119.300 -0.240 0.000 2.425 211 C HA 0.068 4.531 4.460 0.004 0.000 0.277 211 C C 2.716 177.658 174.990 -0.079 0.000 1.280 211 C CA 1.156 60.076 59.018 -0.163 0.000 1.744 211 C CB -0.588 27.084 27.740 -0.114 0.000 1.989 211 C HN 0.575 nan 8.230 nan 0.000 0.491 212 K N 1.253 121.630 120.400 -0.038 0.000 2.097 212 K HA -0.072 4.251 4.320 0.004 0.000 0.205 212 K C 2.071 178.684 176.600 0.022 0.000 1.050 212 K CA 1.465 57.758 56.287 0.010 0.000 0.938 212 K CB -0.273 32.252 32.500 0.041 0.000 0.718 212 K HN 0.384 nan 8.250 nan 0.000 0.442 213 A N 0.684 123.521 122.820 0.029 0.000 1.969 213 A HA -0.017 4.306 4.320 0.004 0.000 0.218 213 A C 2.155 179.737 177.584 -0.002 0.000 1.169 213 A CA 1.613 53.686 52.037 0.060 0.000 0.635 213 A CB -0.549 18.528 19.000 0.127 0.000 0.810 213 A HN 0.446 nan 8.150 nan 0.000 0.445 214 A N -1.896 120.880 122.820 -0.073 0.000 2.208 214 A HA 0.421 4.744 4.320 0.004 0.000 0.209 214 A C 1.641 179.199 177.584 -0.042 0.000 1.161 214 A CA 1.164 53.150 52.037 -0.084 0.000 0.782 214 A CB -0.723 18.180 19.000 -0.161 0.000 0.816 214 A HN 1.866 nan 8.150 nan 0.000 0.477 215 G N -1.617 107.172 108.800 -0.019 0.000 2.140 215 G HA2 0.164 4.126 3.960 0.004 0.000 0.211 215 G HA3 0.164 4.126 3.960 0.004 0.000 0.211 215 G C 0.335 175.242 174.900 0.013 0.000 1.013 215 G CA 0.119 45.222 45.100 0.004 0.000 0.705 215 G HN 1.543 nan 8.290 nan 0.000 0.508 216 A N -0.137 122.688 122.820 0.009 0.000 2.540 216 A HA 0.681 5.004 4.320 0.004 0.000 0.239 216 A C 1.713 179.324 177.584 0.044 0.000 1.061 216 A CA 1.169 53.231 52.037 0.042 0.000 0.758 216 A CB 0.413 19.445 19.000 0.054 0.000 0.991 216 A HN 1.866 nan 8.150 nan 0.000 0.502 217 A N 2.484 125.338 122.820 0.056 0.000 2.016 217 A HA 0.195 4.518 4.320 0.004 0.000 0.217 217 A C 1.302 178.910 177.584 0.040 0.000 1.162 217 A CA 1.403 53.466 52.037 0.043 0.000 0.662 217 A CB -0.009 19.017 19.000 0.043 0.000 0.812 217 A HN 0.826 nan 8.150 nan 0.000 0.450 218 R N -0.883 119.648 120.500 0.051 0.000 2.548 218 R HA 0.631 4.973 4.340 0.004 0.000 0.280 218 R C -2.158 174.171 176.300 0.048 0.000 1.061 218 R CA -0.459 55.665 56.100 0.039 0.000 0.915 218 R CB 1.152 31.473 30.300 0.036 0.000 1.210 218 R HN 0.200 nan 8.270 nan 0.000 0.442 219 I N 6.522 127.107 120.570 0.024 0.000 2.493 219 I HA 0.319 4.491 4.170 0.004 0.000 0.279 219 I C -0.521 175.586 176.117 -0.017 0.000 1.045 219 I CA -0.475 60.838 61.300 0.021 0.000 1.106 219 I CB 1.752 39.758 38.000 0.010 0.000 1.216 219 I HN 0.467 nan 8.210 nan 0.000 0.459 220 I N 5.204 125.758 120.570 -0.026 0.000 2.312 220 I HA 0.371 4.544 4.170 0.004 0.000 0.291 220 I C 0.996 177.036 176.117 -0.128 0.000 1.031 220 I CA -0.176 61.069 61.300 -0.091 0.000 1.293 220 I CB 1.076 39.018 38.000 -0.097 0.000 1.403 220 I HN 0.572 nan 8.210 nan 0.000 0.484 221 G N 5.629 114.325 108.800 -0.173 0.000 2.377 221 G HA2 0.568 4.530 3.960 0.004 0.000 0.299 221 G HA3 0.568 4.530 3.960 0.004 0.000 0.299 221 G C -0.727 174.020 174.900 -0.255 0.000 1.150 221 G CA -0.274 44.726 45.100 -0.166 0.000 0.847 221 G HN 0.374 nan 8.290 nan 0.000 0.501 222 V N 2.665 122.445 119.914 -0.223 0.000 2.577 222 V HA 0.571 4.693 4.120 0.004 0.000 0.303 222 V C -0.967 175.131 176.094 0.007 0.000 1.042 222 V CA -0.730 61.425 62.300 -0.242 0.000 0.872 222 V CB 1.865 33.279 31.823 -0.682 0.000 0.998 222 V HN 0.824 nan 8.190 nan 0.000 0.423 223 D N 2.419 122.947 120.400 0.215 0.000 2.654 223 D HA 0.356 4.998 4.640 0.004 0.000 0.231 223 D C 0.420 176.869 176.300 0.248 0.000 1.239 223 D CA -0.467 53.688 54.000 0.258 0.000 0.790 223 D CB 2.568 43.549 40.800 0.301 0.000 1.480 223 D HN 0.527 nan 8.370 nan 0.000 0.442 224 I N -0.589 120.067 120.570 0.142 0.000 3.684 224 I HA 0.259 4.432 4.170 0.004 0.000 0.304 224 I C 0.307 176.418 176.117 -0.009 0.000 1.278 224 I CA 0.062 61.415 61.300 0.088 0.000 1.272 224 I CB -0.009 38.042 38.000 0.085 0.000 1.029 224 I HN -0.055 nan 8.210 nan 0.000 0.458 225 N N 2.973 121.637 118.700 -0.059 0.000 2.621 225 N HA 0.130 4.873 4.740 0.004 0.000 0.237 225 N C 0.929 176.171 175.510 -0.446 0.000 0.997 225 N CA -0.447 52.508 53.050 -0.158 0.000 0.918 225 N CB 1.055 39.501 38.487 -0.068 0.000 1.122 225 N HN 0.383 nan 8.380 nan 0.000 0.510 226 K N 1.340 121.360 120.400 -0.633 0.000 2.280 226 K HA -0.090 4.232 4.320 0.004 0.000 0.202 226 K C -0.083 176.079 176.600 -0.730 0.000 1.047 226 K CA 1.136 56.705 56.287 -1.196 0.000 0.942 226 K CB 0.192 32.291 32.500 -0.669 0.000 0.739 226 K HN 0.218 nan 8.250 nan 0.000 0.457 227 D N 1.303 121.499 120.400 -0.341 0.000 2.378 227 D HA -0.063 4.580 4.640 0.004 0.000 0.222 227 D C 1.089 177.333 176.300 -0.093 0.000 0.980 227 D CA 0.704 54.607 54.000 -0.162 0.000 0.907 227 D CB 0.163 40.913 40.800 -0.084 0.000 0.899 227 D HN 0.264 nan 8.370 nan 0.000 0.527 228 K N -0.025 120.308 120.400 -0.112 0.000 2.426 228 K HA 0.048 4.370 4.320 0.004 0.000 0.193 228 K C 1.467 178.200 176.600 0.222 0.000 1.028 228 K CA -0.068 56.254 56.287 0.059 0.000 1.047 228 K CB -0.022 32.538 32.500 0.100 0.000 0.821 228 K HN 0.132 nan 8.250 nan 0.000 0.513 229 F N 1.672 121.634 119.950 0.021 0.000 2.134 229 F HA -0.069 4.461 4.527 0.004 0.000 0.299 229 F C 2.458 178.269 175.800 0.018 0.000 1.097 229 F CA 0.435 58.445 58.000 0.018 0.000 1.264 229 F CB -1.294 37.716 39.000 0.016 0.000 1.001 229 F HN -0.006 nan 8.300 nan 0.000 0.479 230 A N -0.139 122.803 122.820 0.205 0.000 1.877 230 A HA -0.233 4.089 4.320 0.004 0.000 0.216 230 A C 2.316 179.955 177.584 0.092 0.000 1.186 230 A CA 1.881 53.989 52.037 0.118 0.000 0.620 230 A CB -0.757 18.292 19.000 0.081 0.000 0.822 230 A HN 0.298 nan 8.150 nan 0.000 0.443 231 K N -0.404 120.050 120.400 0.091 0.000 2.057 231 K HA -0.068 4.255 4.320 0.004 0.000 0.207 231 K C 2.171 178.820 176.600 0.080 0.000 1.049 231 K CA 1.210 57.542 56.287 0.075 0.000 0.931 231 K CB -0.336 32.206 32.500 0.069 0.000 0.714 231 K HN 0.398 nan 8.250 nan 0.000 0.440 232 A N 1.226 124.107 122.820 0.101 0.000 1.883 232 A HA -0.246 4.077 4.320 0.004 0.000 0.217 232 A C 1.911 179.522 177.584 0.046 0.000 1.186 232 A CA 1.998 54.080 52.037 0.075 0.000 0.624 232 A CB -0.463 18.587 19.000 0.084 0.000 0.822 232 A HN 0.287 nan 8.150 nan 0.000 0.444 233 K N -0.581 119.847 120.400 0.046 0.000 2.103 233 K HA -0.189 4.134 4.320 0.004 0.000 0.207 233 K C 2.144 178.766 176.600 0.037 0.000 1.048 233 K CA 1.509 57.814 56.287 0.029 0.000 0.930 233 K CB -0.140 32.380 32.500 0.033 0.000 0.716 233 K HN 0.712 nan 8.250 nan 0.000 0.444 234 E N 0.867 121.095 120.200 0.047 0.000 2.077 234 E HA -0.166 4.187 4.350 0.004 0.000 0.193 234 E C 1.591 178.222 176.600 0.051 0.000 0.989 234 E CA 1.584 58.012 56.400 0.046 0.000 0.800 234 E CB 0.179 29.908 29.700 0.048 0.000 0.746 234 E HN 0.242 nan 8.360 nan 0.000 0.452 235 V N -3.369 116.580 119.914 0.058 0.000 3.623 235 V HA 0.417 4.540 4.120 0.004 0.000 0.271 235 V C 1.063 177.192 176.094 0.059 0.000 1.248 235 V CA 0.796 63.137 62.300 0.069 0.000 1.156 235 V CB 0.386 32.261 31.823 0.085 0.000 0.870 235 V HN 0.351 nan 8.190 nan 0.000 0.453 236 G N -0.691 108.134 108.800 0.041 0.000 2.672 236 G HA2 0.113 4.075 3.960 0.004 0.000 0.197 236 G HA3 0.113 4.075 3.960 0.004 0.000 0.197 236 G C 0.450 175.358 174.900 0.013 0.000 0.995 236 G CA 0.012 45.131 45.100 0.031 0.000 0.754 236 G HN 1.345 nan 8.290 nan 0.000 0.505 237 A N 0.936 123.759 122.820 0.004 0.000 2.498 237 A HA 0.572 4.894 4.320 0.004 0.000 0.239 237 A C 1.673 179.244 177.584 -0.021 0.000 1.068 237 A CA 1.637 53.662 52.037 -0.019 0.000 0.766 237 A CB 0.333 19.306 19.000 -0.045 0.000 1.003 237 A HN 1.290 nan 8.150 nan 0.000 0.497 238 T N -1.066 113.472 114.554 -0.028 0.000 3.044 238 T HA 0.221 4.573 4.350 0.004 0.000 0.255 238 T C 0.363 175.036 174.700 -0.044 0.000 1.073 238 T CA 0.860 62.946 62.100 -0.023 0.000 1.125 238 T CB -0.280 68.582 68.868 -0.010 0.000 0.908 238 T HN 0.862 nan 8.240 nan 0.000 0.480 239 E N -0.917 119.235 120.200 -0.081 0.000 2.423 239 E HA 0.565 4.917 4.350 0.004 0.000 0.280 239 E C -1.881 174.580 176.600 -0.231 0.000 1.030 239 E CA -1.161 55.168 56.400 -0.120 0.000 0.812 239 E CB 1.282 30.932 29.700 -0.082 0.000 1.313 239 E HN 0.100 nan 8.360 nan 0.000 0.456 240 C N 1.032 120.108 119.300 -0.373 0.000 2.609 240 C HA 0.693 5.155 4.460 0.004 0.000 0.313 240 C C -0.401 174.198 174.990 -0.653 0.000 1.175 240 C CA -0.495 58.071 59.018 -0.753 0.000 1.434 240 C CB 1.250 28.087 27.740 -1.505 0.000 2.005 240 C HN 0.584 nan 8.230 nan 0.000 0.471 241 V N 1.439 121.074 119.914 -0.466 0.000 2.769 241 V HA 0.742 4.865 4.120 0.004 0.000 0.312 241 V C -0.767 175.419 176.094 0.153 0.000 1.061 241 V CA -0.446 61.803 62.300 -0.086 0.000 0.931 241 V CB 1.973 33.774 31.823 -0.037 0.000 1.010 241 V HN 0.819 nan 8.190 nan 0.000 0.433 242 N N 3.425 122.360 118.700 0.392 0.000 2.443 242 N HA 0.542 5.285 4.740 0.004 0.000 0.269 242 N C -2.097 173.627 175.510 0.358 0.000 0.985 242 N CA -2.344 50.948 53.050 0.404 0.000 0.921 242 N CB 2.286 41.001 38.487 0.380 0.000 1.195 242 N HN 0.335 nan 8.380 nan 0.000 0.492 243 P HA -0.143 nan 4.420 nan 0.000 0.217 243 P C 0.601 178.064 177.300 0.271 0.000 1.148 243 P CA 1.439 64.698 63.100 0.265 0.000 0.828 243 P CB 0.354 32.161 31.700 0.178 0.000 0.783 244 Q N -1.207 118.703 119.800 0.184 0.000 2.488 244 Q HA -0.096 4.247 4.340 0.004 0.000 0.211 244 Q C 1.005 177.042 176.000 0.062 0.000 0.967 244 Q CA 0.666 56.537 55.803 0.114 0.000 0.926 244 Q CB -0.290 28.493 28.738 0.074 0.000 0.992 244 Q HN 0.324 nan 8.270 nan 0.000 0.506 245 D N -0.715 119.699 120.400 0.024 0.000 2.323 245 D HA -0.039 4.604 4.640 0.004 0.000 0.209 245 D C -0.298 175.787 176.300 -0.358 0.000 0.973 245 D CA 0.773 54.655 54.000 -0.197 0.000 0.874 245 D CB 0.228 40.857 40.800 -0.285 0.000 0.930 245 D HN 0.168 nan 8.370 nan 0.000 0.521 246 Y N 0.180 120.502 120.300 0.037 0.000 2.457 246 Y HA 0.319 4.872 4.550 0.005 0.000 0.333 246 Y C 1.593 177.510 175.900 0.027 0.000 1.119 246 Y CA -0.705 57.413 58.100 0.030 0.000 1.143 246 Y CB 1.447 39.925 38.460 0.030 0.000 1.230 246 Y HN -0.404 nan 8.280 nan 0.000 0.469 247 K N 0.817 121.325 120.400 0.179 0.000 2.361 247 K HA 0.146 4.469 4.320 0.004 0.000 0.194 247 K C -0.247 176.418 176.600 0.108 0.000 1.032 247 K CA 0.340 56.691 56.287 0.108 0.000 1.048 247 K CB 0.363 32.905 32.500 0.069 0.000 0.842 247 K HN 0.509 nan 8.250 nan 0.000 0.526 248 K N 1.890 122.376 120.400 0.145 0.000 2.123 248 K HA 0.301 4.624 4.320 0.004 0.000 0.259 248 K C -2.699 173.939 176.600 0.064 0.000 0.960 248 K CA -2.225 54.112 56.287 0.083 0.000 0.872 248 K CB 1.109 33.644 32.500 0.058 0.000 1.079 248 K HN -0.224 nan 8.250 nan 0.000 0.440 249 P HA -0.060 nan 4.420 nan 0.000 0.265 249 P C 0.570 177.864 177.300 -0.011 0.000 1.187 249 P CA -0.056 63.059 63.100 0.025 0.000 0.766 249 P CB 0.365 32.072 31.700 0.011 0.000 0.820 250 I N 2.356 122.930 120.570 0.007 0.000 2.756 250 I HA -0.214 3.959 4.170 0.004 0.000 0.262 250 I C 1.999 178.114 176.117 -0.004 0.000 1.225 250 I CA 1.318 62.596 61.300 -0.037 0.000 1.472 250 I CB -0.584 37.450 38.000 0.057 0.000 1.094 250 I HN 0.320 nan 8.210 nan 0.000 0.454 251 Q N 0.104 119.917 119.800 0.021 0.000 2.172 251 Q HA -0.239 4.104 4.340 0.004 0.000 0.200 251 Q C 1.939 177.918 176.000 -0.036 0.000 0.964 251 Q CA 1.713 57.521 55.803 0.008 0.000 0.855 251 Q CB -0.836 27.888 28.738 -0.023 0.000 0.918 251 Q HN 0.671 nan 8.270 nan 0.000 0.444 252 E N 0.740 120.911 120.200 -0.048 0.000 2.072 252 E HA -0.101 4.252 4.350 0.004 0.000 0.190 252 E C 2.139 178.690 176.600 -0.082 0.000 0.982 252 E CA 1.108 57.474 56.400 -0.056 0.000 0.803 252 E CB 0.251 29.927 29.700 -0.040 0.000 0.755 252 E HN 0.195 nan 8.360 nan 0.000 0.453 253 V N 1.319 121.148 119.914 -0.142 0.000 2.287 253 V HA -0.296 3.827 4.120 0.004 0.000 0.248 253 V C 2.428 178.424 176.094 -0.163 0.000 1.053 253 V CA 1.683 63.848 62.300 -0.225 0.000 1.027 253 V CB -0.520 30.980 31.823 -0.538 0.000 0.646 253 V HN 0.325 nan 8.190 nan 0.000 0.447 254 L N -0.393 120.752 121.223 -0.130 0.000 2.093 254 L HA -0.146 4.197 4.340 0.004 0.000 0.208 254 L C 2.620 179.456 176.870 -0.057 0.000 1.085 254 L CA 1.836 56.627 54.840 -0.081 0.000 0.755 254 L CB -1.018 41.026 42.059 -0.025 0.000 0.904 254 L HN 0.341 nan 8.230 nan 0.000 0.435 255 T N -0.752 113.768 114.554 -0.056 0.000 2.708 255 T HA -0.176 4.177 4.350 0.004 0.000 0.266 255 T C 1.750 176.420 174.700 -0.049 0.000 1.037 255 T CA 1.357 63.423 62.100 -0.056 0.000 1.146 255 T CB -0.151 68.680 68.868 -0.062 0.000 0.865 255 T HN 0.391 nan 8.240 nan 0.000 0.435 256 E N 0.767 120.938 120.200 -0.049 0.000 2.077 256 E HA -0.055 4.297 4.350 0.004 0.000 0.193 256 E C 2.223 178.804 176.600 -0.030 0.000 0.989 256 E CA 1.015 57.394 56.400 -0.036 0.000 0.800 256 E CB -0.234 29.447 29.700 -0.032 0.000 0.746 256 E HN 0.478 nan 8.360 nan 0.000 0.452 257 M N 0.440 120.015 119.600 -0.040 0.000 2.213 257 M HA -0.114 4.368 4.480 0.004 0.000 0.263 257 M C 2.134 178.422 176.300 -0.020 0.000 1.062 257 M CA 1.408 56.690 55.300 -0.030 0.000 1.105 257 M CB 0.009 32.582 32.600 -0.045 0.000 1.385 257 M HN 0.049 nan 8.290 nan 0.000 0.417 258 S N -1.287 114.399 115.700 -0.024 0.000 2.540 258 S HA 0.186 4.658 4.470 0.004 0.000 0.218 258 S C 0.065 174.658 174.600 -0.012 0.000 0.977 258 S CA -0.389 57.803 58.200 -0.013 0.000 0.918 258 S CB -0.543 62.648 63.200 -0.016 0.000 0.806 258 S HN 0.591 nan 8.310 nan 0.000 0.496 259 N N 1.238 119.928 118.700 -0.018 0.000 2.699 259 N HA -0.075 4.667 4.740 0.004 0.000 0.257 259 N C 0.560 176.053 175.510 -0.029 0.000 1.077 259 N CA 0.363 53.403 53.050 -0.016 0.000 0.702 259 N CB -1.510 36.976 38.487 -0.003 0.000 0.886 259 N HN 0.855 nan 8.380 nan 0.000 0.549 260 G N -1.618 107.154 108.800 -0.047 0.000 2.176 260 G HA2 0.306 4.268 3.960 0.004 0.000 0.232 260 G HA3 0.306 4.268 3.960 0.004 0.000 0.232 260 G C 0.484 175.321 174.900 -0.106 0.000 0.986 260 G CA 0.189 45.245 45.100 -0.073 0.000 0.643 260 G HN 1.632 nan 8.290 nan 0.000 0.522 261 G N -2.139 106.609 108.800 -0.086 0.000 2.465 261 G HA2 0.504 4.466 3.960 0.004 0.000 0.681 261 G HA3 0.504 4.466 3.960 0.004 0.000 0.681 261 G C -0.009 174.839 174.900 -0.086 0.000 1.340 261 G CA 0.212 45.248 45.100 -0.106 0.000 0.884 261 G HN 1.935 nan 8.290 nan 0.000 0.650 262 V N -0.839 119.036 119.914 -0.065 0.000 3.083 262 V HA 0.602 4.724 4.120 0.004 0.000 0.306 262 V C 1.153 177.192 176.094 -0.091 0.000 1.077 262 V CA 0.617 62.900 62.300 -0.028 0.000 1.073 262 V CB 1.531 33.372 31.823 0.030 0.000 1.081 262 V HN 0.731 nan 8.190 nan 0.000 0.474 263 D N 0.727 121.084 120.400 -0.072 0.000 2.103 263 D HA 0.042 4.685 4.640 0.004 0.000 0.199 263 D C -0.076 175.807 176.300 -0.695 0.000 0.978 263 D CA 1.981 55.799 54.000 -0.304 0.000 0.829 263 D CB 0.074 40.744 40.800 -0.217 0.000 0.981 263 D HN 0.546 nan 8.370 nan 0.000 0.464 264 F N 0.156 120.111 119.950 0.007 0.000 2.539 264 F HA 0.250 4.778 4.527 0.002 0.000 0.318 264 F C 0.046 175.780 175.800 -0.110 0.000 1.135 264 F CA -0.987 56.951 58.000 -0.103 0.000 0.915 264 F CB 2.072 41.059 39.000 -0.021 0.000 1.176 264 F HN -0.302 nan 8.300 nan 0.000 0.440 265 S N 1.653 117.268 115.700 -0.142 0.000 2.568 265 S HA 0.887 5.359 4.470 0.004 0.000 0.293 265 S C -1.357 173.034 174.600 -0.350 0.000 1.089 265 S CA -0.761 57.429 58.200 -0.017 0.000 0.945 265 S CB 1.959 65.219 63.200 0.101 0.000 1.077 265 S HN 0.305 nan 8.310 nan 0.000 0.485 266 F N 0.372 120.450 119.950 0.213 0.000 2.557 266 F HA 0.480 5.010 4.527 0.005 0.000 0.316 266 F C 0.109 176.027 175.800 0.198 0.000 1.141 266 F CA -0.609 57.495 58.000 0.172 0.000 0.922 266 F CB 1.938 41.019 39.000 0.136 0.000 1.194 266 F HN 0.613 nan 8.300 nan 0.000 0.443 267 E N 3.009 123.372 120.200 0.271 0.000 2.109 267 E HA 0.439 4.791 4.350 0.004 0.000 0.278 267 E C -0.942 175.789 176.600 0.218 0.000 0.954 267 E CA -0.161 56.354 56.400 0.193 0.000 0.779 267 E CB 1.649 31.394 29.700 0.075 0.000 1.093 267 E HN 0.527 nan 8.360 nan 0.000 0.401 268 V N 6.724 126.781 119.914 0.238 0.000 2.778 268 V HA 0.224 4.346 4.120 0.004 0.000 0.356 268 V C 0.704 176.904 176.094 0.177 0.000 1.283 268 V CA -0.050 62.364 62.300 0.191 0.000 1.247 268 V CB -0.344 31.582 31.823 0.171 0.000 1.408 268 V HN 0.628 nan 8.190 nan 0.000 0.620 269 I N 0.390 121.065 120.570 0.175 0.000 3.746 269 I HA 0.560 4.733 4.170 0.004 0.000 0.262 269 I C 1.609 177.830 176.117 0.172 0.000 1.153 269 I CA 0.767 62.169 61.300 0.170 0.000 1.395 269 I CB 0.606 38.711 38.000 0.174 0.000 1.589 269 I HN 0.432 nan 8.210 nan 0.000 0.441 270 G N 2.379 111.262 108.800 0.137 0.000 2.237 270 G HA2 -0.135 3.827 3.960 0.004 0.000 0.153 270 G HA3 -0.135 3.827 3.960 0.004 0.000 0.153 270 G C -0.182 174.756 174.900 0.062 0.000 1.039 270 G CA -0.634 44.528 45.100 0.102 0.000 0.719 270 G HN 0.200 nan 8.290 nan 0.000 0.491 271 R N -0.569 119.970 120.500 0.065 0.000 2.589 271 R HA 0.644 4.987 4.340 0.004 0.000 0.293 271 R C 1.590 177.911 176.300 0.034 0.000 0.963 271 R CA -0.940 55.189 56.100 0.048 0.000 0.905 271 R CB 1.229 31.567 30.300 0.063 0.000 1.144 271 R HN 0.106 nan 8.270 nan 0.000 0.459 272 L N 1.538 122.777 121.223 0.026 0.000 2.093 272 L HA -0.216 4.126 4.340 0.004 0.000 0.208 272 L C 1.781 178.671 176.870 0.034 0.000 1.085 272 L CA 1.341 56.200 54.840 0.030 0.000 0.755 272 L CB -0.396 41.675 42.059 0.021 0.000 0.904 272 L HN 0.750 nan 8.230 nan 0.000 0.435 273 D N -0.762 119.652 120.400 0.023 0.000 2.123 273 D HA -0.182 4.460 4.640 0.004 0.000 0.200 273 D C 1.941 178.230 176.300 -0.018 0.000 0.976 273 D CA 1.872 55.879 54.000 0.011 0.000 0.831 273 D CB -0.852 39.960 40.800 0.020 0.000 0.974 273 D HN 0.340 nan 8.370 nan 0.000 0.469 274 T N -1.853 112.689 114.554 -0.019 0.000 2.995 274 T HA -0.011 4.341 4.350 0.004 0.000 0.269 274 T C 2.182 176.770 174.700 -0.186 0.000 1.091 274 T CA 0.754 62.786 62.100 -0.113 0.000 1.128 274 T CB -0.450 68.408 68.868 -0.017 0.000 0.891 274 T HN 0.082 nan 8.240 nan 0.000 0.492 275 M N 0.891 120.472 119.600 -0.033 0.000 2.117 275 M HA -0.019 4.463 4.480 0.004 0.000 0.262 275 M C 2.425 178.758 176.300 0.054 0.000 1.065 275 M CA 1.260 56.601 55.300 0.070 0.000 1.114 275 M CB -0.510 32.205 32.600 0.191 0.000 1.361 275 M HN 0.132 nan 8.290 nan 0.000 0.408 276 V N -0.361 119.559 119.914 0.008 0.000 2.548 276 V HA -0.192 3.930 4.120 0.004 0.000 0.249 276 V C 2.267 178.235 176.094 -0.211 0.000 1.055 276 V CA 1.972 64.207 62.300 -0.109 0.000 1.065 276 V CB -0.949 30.841 31.823 -0.055 0.000 0.681 276 V HN 0.493 nan 8.190 nan 0.000 0.462 277 T N 0.569 114.999 114.554 -0.206 0.000 2.777 277 T HA -0.127 4.226 4.350 0.004 0.000 0.266 277 T C 2.099 176.572 174.700 -0.379 0.000 1.040 277 T CA 1.613 63.566 62.100 -0.246 0.000 1.141 277 T CB -0.369 68.378 68.868 -0.202 0.000 0.868 277 T HN 0.558 nan 8.240 nan 0.000 0.444 278 A N 1.230 123.692 122.820 -0.596 0.000 1.933 278 A HA -0.008 4.314 4.320 0.004 0.000 0.218 278 A C 2.231 179.631 177.584 -0.308 0.000 1.175 278 A CA 1.254 52.937 52.037 -0.590 0.000 0.628 278 A CB -0.783 17.875 19.000 -0.570 0.000 0.814 278 A HN 0.410 nan 8.150 nan 0.000 0.444 279 L N -0.278 120.725 121.223 -0.368 0.000 2.017 279 L HA -0.113 4.230 4.340 0.004 0.000 0.208 279 L C 2.560 179.195 176.870 -0.391 0.000 1.073 279 L CA 2.633 57.159 54.840 -0.523 0.000 0.745 279 L CB -0.872 40.589 42.059 -0.996 0.000 0.894 279 L HN 0.312 nan 8.230 nan 0.000 0.432 280 S N -1.380 114.123 115.700 -0.328 0.000 2.383 280 S HA -0.249 4.224 4.470 0.004 0.000 0.229 280 S C 2.280 176.776 174.600 -0.173 0.000 1.030 280 S CA 1.440 59.497 58.200 -0.237 0.000 1.002 280 S CB -0.826 62.264 63.200 -0.183 0.000 0.829 280 S HN 0.804 nan 8.310 nan 0.000 0.467 281 C N 1.109 120.332 119.300 -0.129 0.000 2.500 281 C HA 0.401 4.864 4.460 0.004 0.000 0.273 281 C C 1.407 176.345 174.990 -0.088 0.000 1.428 281 C CA -1.257 57.726 59.018 -0.059 0.000 1.766 281 C CB -2.217 25.565 27.740 0.070 0.000 1.817 281 C HN 0.544 nan 8.230 nan 0.000 0.543 282 C N 2.311 121.523 119.300 -0.146 0.000 2.604 282 C HA 0.285 4.748 4.460 0.004 0.000 0.396 282 C C 0.661 175.505 174.990 -0.244 0.000 1.282 282 C CA -0.010 58.897 59.018 -0.185 0.000 2.292 282 C CB 0.225 27.826 27.740 -0.232 0.000 2.633 282 C HN 0.629 nan 8.230 nan 0.000 0.620 283 Q N 2.036 121.645 119.800 -0.317 0.000 2.286 283 Q HA -0.032 4.310 4.340 0.004 0.000 0.290 283 Q C 1.322 177.049 176.000 -0.455 0.000 1.049 283 Q CA 0.620 56.154 55.803 -0.447 0.000 0.923 283 Q CB 0.581 28.870 28.738 -0.747 0.000 1.183 283 Q HN 0.944 nan 8.270 nan 0.000 0.383 284 E N 3.133 123.123 120.200 -0.349 0.000 2.204 284 E HA -0.187 4.166 4.350 0.004 0.000 0.195 284 E C 0.974 177.421 176.600 -0.256 0.000 0.990 284 E CA 1.308 57.549 56.400 -0.265 0.000 0.821 284 E CB 0.006 29.590 29.700 -0.192 0.000 0.750 284 E HN 0.579 nan 8.360 nan 0.000 0.477 285 A N 0.490 123.111 122.820 -0.331 0.000 1.997 285 A HA 0.037 4.359 4.320 0.004 0.000 0.212 285 A C 1.167 178.691 177.584 -0.099 0.000 1.178 285 A CA 0.788 52.717 52.037 -0.180 0.000 0.698 285 A CB -0.209 18.748 19.000 -0.072 0.000 0.842 285 A HN 0.564 nan 8.150 nan 0.000 0.458 286 Y N -3.125 117.107 120.300 -0.114 0.000 2.791 286 Y HA 0.521 5.072 4.550 0.002 0.000 0.263 286 Y C 0.638 176.417 175.900 -0.202 0.000 1.089 286 Y CA -1.198 56.823 58.100 -0.131 0.000 1.253 286 Y CB -0.808 37.584 38.460 -0.114 0.000 1.360 286 Y HN 0.096 nan 8.280 nan 0.000 0.569 287 G N 1.379 109.993 108.800 -0.310 0.000 2.491 287 G HA2 0.458 4.421 3.960 0.004 0.000 0.242 287 G HA3 0.458 4.421 3.960 0.004 0.000 0.242 287 G C -0.979 173.778 174.900 -0.238 0.000 1.266 287 G CA -0.165 44.751 45.100 -0.308 0.000 0.844 287 G HN 0.110 nan 8.290 nan 0.000 0.571 288 V N 0.758 120.500 119.914 -0.286 0.000 2.540 288 V HA 0.610 4.733 4.120 0.004 0.000 0.302 288 V C 0.060 176.070 176.094 -0.140 0.000 1.035 288 V CA -0.688 61.528 62.300 -0.140 0.000 0.873 288 V CB 1.829 33.648 31.823 -0.007 0.000 0.992 288 V HN 0.783 nan 8.190 nan 0.000 0.428 289 S N 3.450 119.102 115.700 -0.079 0.000 2.502 289 S HA 0.790 5.263 4.470 0.004 0.000 0.304 289 S C -1.033 173.613 174.600 0.076 0.000 1.097 289 S CA -0.435 57.723 58.200 -0.070 0.000 1.045 289 S CB 1.587 64.719 63.200 -0.112 0.000 1.019 289 S HN 0.474 nan 8.310 nan 0.000 0.481 290 V N 6.197 126.065 119.914 -0.076 0.000 2.448 290 V HA 0.508 4.631 4.120 0.004 0.000 0.295 290 V C -0.328 175.820 176.094 0.090 0.000 1.025 290 V CA -0.681 61.620 62.300 0.002 0.000 0.859 290 V CB 1.570 33.368 31.823 -0.041 0.000 0.988 290 V HN 0.831 nan 8.190 nan 0.000 0.431 291 I N 4.681 125.283 120.570 0.053 0.000 2.342 291 I HA 0.284 4.457 4.170 0.004 0.000 0.291 291 I C 0.650 176.796 176.117 0.049 0.000 1.010 291 I CA 0.073 61.395 61.300 0.037 0.000 1.308 291 I CB 1.545 39.488 38.000 -0.095 0.000 1.400 291 I HN 0.402 nan 8.210 nan 0.000 0.488 292 V N 4.789 124.764 119.914 0.102 0.000 3.219 292 V HA 0.187 4.309 4.120 0.004 0.000 0.240 292 V C 1.246 177.403 176.094 0.106 0.000 1.222 292 V CA 0.253 62.620 62.300 0.111 0.000 1.181 292 V CB 0.243 32.156 31.823 0.150 0.000 0.941 292 V HN 0.850 nan 8.190 nan 0.000 0.471 293 G N 0.819 109.687 108.800 0.115 0.000 2.491 293 G HA2 0.364 4.326 3.960 0.004 0.000 0.238 293 G HA3 0.364 4.326 3.960 0.004 0.000 0.238 293 G C -0.510 174.445 174.900 0.091 0.000 1.277 293 G CA 0.072 45.248 45.100 0.125 0.000 0.851 293 G HN 0.112 nan 8.290 nan 0.000 0.573 294 V N 5.066 125.057 119.914 0.128 0.000 2.383 294 V HA 0.270 4.392 4.120 0.004 0.000 0.275 294 V C -1.563 174.503 176.094 -0.047 0.000 1.036 294 V CA -1.318 61.015 62.300 0.056 0.000 0.889 294 V CB 1.454 33.351 31.823 0.124 0.000 0.985 294 V HN 0.663 nan 8.190 nan 0.000 0.459 295 P HA 0.302 nan 4.420 nan 0.000 0.274 295 P C -2.795 174.428 177.300 -0.130 0.000 1.246 295 P CA -1.984 61.070 63.100 -0.078 0.000 0.795 295 P CB 0.015 31.679 31.700 -0.061 0.000 1.006 296 P HA 0.158 nan 4.420 nan 0.000 0.286 296 P C -0.378 176.880 177.300 -0.071 0.000 1.269 296 P CA -0.086 62.945 63.100 -0.116 0.000 0.787 296 P CB 0.128 31.779 31.700 -0.081 0.000 0.920 297 D N 2.306 122.669 120.400 -0.063 0.000 2.629 297 D HA -0.066 4.576 4.640 0.004 0.000 0.228 297 D C 0.185 176.468 176.300 -0.028 0.000 1.127 297 D CA 1.240 55.217 54.000 -0.038 0.000 0.855 297 D CB -0.022 40.763 40.800 -0.025 0.000 1.180 297 D HN 0.307 nan 8.370 nan 0.000 0.484 298 S N 0.786 116.471 115.700 -0.025 0.000 3.533 298 S HA -0.207 4.265 4.470 0.004 0.000 0.347 298 S C -0.541 174.047 174.600 -0.020 0.000 1.101 298 S CA 0.426 58.615 58.200 -0.020 0.000 1.009 298 S CB -0.911 62.281 63.200 -0.014 0.000 0.916 298 S HN 0.559 nan 8.310 nan 0.000 0.496 299 Q N 1.022 120.807 119.800 -0.025 0.000 2.316 299 Q HA 0.540 4.883 4.340 0.004 0.000 0.264 299 Q C -0.167 175.820 176.000 -0.021 0.000 0.987 299 Q CA -0.550 55.241 55.803 -0.019 0.000 0.852 299 Q CB 1.174 29.901 28.738 -0.019 0.000 1.287 299 Q HN 0.256 nan 8.270 nan 0.000 0.448 300 N N 1.296 119.988 118.700 -0.013 0.000 2.466 300 N HA 0.529 5.271 4.740 0.004 0.000 0.294 300 N C -0.433 175.078 175.510 0.002 0.000 1.129 300 N CA -0.560 52.483 53.050 -0.011 0.000 0.931 300 N CB 1.097 39.580 38.487 -0.007 0.000 1.193 300 N HN 0.364 nan 8.380 nan 0.000 0.500 301 L N -1.662 119.569 121.223 0.013 0.000 2.365 301 L HA 0.760 5.103 4.340 0.004 0.000 0.267 301 L C 0.190 177.088 176.870 0.047 0.000 1.033 301 L CA -0.532 54.332 54.840 0.040 0.000 0.802 301 L CB 0.765 42.871 42.059 0.078 0.000 1.267 301 L HN 0.180 nan 8.230 nan 0.000 0.457 302 S N 1.334 117.063 115.700 0.047 0.000 2.478 302 S HA 0.890 5.362 4.470 0.004 0.000 0.312 302 S C -0.600 174.024 174.600 0.041 0.000 1.094 302 S CA -0.572 57.650 58.200 0.037 0.000 1.081 302 S CB 1.251 64.462 63.200 0.018 0.000 1.007 302 S HN 0.728 nan 8.310 nan 0.000 0.475 303 M N 1.987 121.611 119.600 0.041 0.000 2.520 303 M HA 0.571 5.053 4.480 0.004 0.000 0.280 303 M C -1.235 175.063 176.300 -0.003 0.000 1.232 303 M CA -0.766 54.541 55.300 0.013 0.000 0.892 303 M CB 1.084 33.702 32.600 0.031 0.000 1.728 303 M HN 0.288 nan 8.290 nan 0.000 0.475 304 N N 2.858 121.534 118.700 -0.040 0.000 2.408 304 N HA 0.399 5.141 4.740 0.004 0.000 0.257 304 N C -1.928 173.551 175.510 -0.051 0.000 1.064 304 N CA -1.819 51.206 53.050 -0.041 0.000 0.952 304 N CB 1.188 39.642 38.487 -0.054 0.000 1.093 304 N HN 0.573 nan 8.380 nan 0.000 0.490 305 P HA -0.138 nan 4.420 nan 0.000 0.223 305 P C 1.394 178.669 177.300 -0.042 0.000 1.144 305 P CA 0.831 63.919 63.100 -0.020 0.000 0.783 305 P CB 0.283 31.983 31.700 -0.000 0.000 0.771 306 M N -1.014 118.555 119.600 -0.052 0.000 2.374 306 M HA -0.041 4.442 4.480 0.004 0.000 0.264 306 M C 2.144 178.392 176.300 -0.088 0.000 1.067 306 M CA 1.008 56.272 55.300 -0.060 0.000 1.103 306 M CB -1.326 31.241 32.600 -0.055 0.000 1.402 306 M HN 0.016 nan 8.290 nan 0.000 0.444 307 L N -0.679 120.474 121.223 -0.117 0.000 2.079 307 L HA -0.219 4.124 4.340 0.004 0.000 0.210 307 L C 2.198 178.970 176.870 -0.163 0.000 1.081 307 L CA 1.006 55.745 54.840 -0.169 0.000 0.752 307 L CB -0.578 41.334 42.059 -0.245 0.000 0.896 307 L HN 0.275 nan 8.230 nan 0.000 0.433 308 L N -1.450 119.700 121.223 -0.120 0.000 2.249 308 L HA -0.094 4.248 4.340 0.004 0.000 0.207 308 L C 2.352 179.187 176.870 -0.058 0.000 1.090 308 L CA 0.096 54.886 54.840 -0.084 0.000 0.802 308 L CB -0.184 41.861 42.059 -0.023 0.000 0.947 308 L HN 0.189 nan 8.230 nan 0.000 0.453 309 L N 0.318 121.510 121.223 -0.051 0.000 2.131 309 L HA -0.192 4.151 4.340 0.004 0.000 0.210 309 L C 2.734 179.577 176.870 -0.044 0.000 1.092 309 L CA 1.910 56.727 54.840 -0.038 0.000 0.759 309 L CB -0.376 41.664 42.059 -0.032 0.000 0.903 309 L HN 0.331 nan 8.230 nan 0.000 0.435 310 S N -1.495 114.167 115.700 -0.063 0.000 2.474 310 S HA 0.138 4.610 4.470 0.004 0.000 0.235 310 S C 1.535 176.097 174.600 -0.064 0.000 0.997 310 S CA 0.656 58.816 58.200 -0.067 0.000 0.949 310 S CB -0.130 63.017 63.200 -0.090 0.000 0.766 310 S HN 0.658 nan 8.310 nan 0.000 0.517 311 G N 0.365 109.127 108.800 -0.064 0.000 2.370 311 G HA2 -0.093 3.870 3.960 0.004 0.000 0.174 311 G HA3 -0.093 3.870 3.960 0.004 0.000 0.174 311 G C 0.034 174.894 174.900 -0.065 0.000 1.002 311 G CA -0.669 44.402 45.100 -0.048 0.000 0.730 311 G HN 0.446 nan 8.290 nan 0.000 0.497 312 R N 0.657 121.095 120.500 -0.103 0.000 2.694 312 R HA 0.515 4.858 4.340 0.004 0.000 0.268 312 R C -0.434 175.830 176.300 -0.060 0.000 1.061 312 R CA 0.541 56.568 56.100 -0.123 0.000 1.133 312 R CB 0.511 30.694 30.300 -0.194 0.000 1.020 312 R HN 0.128 nan 8.270 nan 0.000 0.475 313 T N 1.660 116.191 114.554 -0.039 0.000 2.807 313 T HA 0.273 4.626 4.350 0.004 0.000 0.279 313 T C -1.370 173.393 174.700 0.104 0.000 0.993 313 T CA -0.501 61.621 62.100 0.036 0.000 0.970 313 T CB 1.005 69.893 68.868 0.034 0.000 0.950 313 T HN 0.407 nan 8.240 nan 0.000 0.441 314 W N 3.658 124.919 121.300 -0.066 0.000 2.683 314 W HA 0.632 5.294 4.660 0.003 0.000 0.329 314 W C -0.936 175.544 176.519 -0.064 0.000 1.037 314 W CA -1.465 55.835 57.345 -0.076 0.000 1.232 314 W CB 0.994 30.410 29.460 -0.074 0.000 1.390 314 W HN 0.531 nan 8.180 nan 0.000 0.465 315 K N 2.734 123.199 120.400 0.109 0.000 2.512 315 K HA 0.778 5.100 4.320 0.004 0.000 0.263 315 K C -0.227 176.300 176.600 -0.121 0.000 0.966 315 K CA -0.996 55.262 56.287 -0.048 0.000 0.851 315 K CB 2.614 35.111 32.500 -0.004 0.000 1.395 315 K HN 0.547 nan 8.250 nan 0.000 0.440 316 G N -0.086 108.619 108.800 -0.158 0.000 2.714 316 G HA2 0.869 4.831 3.960 0.004 0.000 0.292 316 G HA3 0.869 4.831 3.960 0.004 0.000 0.292 316 G C -1.621 173.216 174.900 -0.104 0.000 1.308 316 G CA -0.746 44.269 45.100 -0.141 0.000 0.964 316 G HN 0.618 nan 8.290 nan 0.000 0.484 317 A N -0.366 122.411 122.820 -0.071 0.000 2.594 317 A HA 0.621 4.943 4.320 0.004 0.000 0.296 317 A C -1.467 176.122 177.584 0.008 0.000 1.061 317 A CA -0.516 51.489 52.037 -0.054 0.000 0.689 317 A CB 1.303 20.279 19.000 -0.039 0.000 1.280 317 A HN 0.581 nan 8.150 nan 0.000 0.406 318 I N 1.754 122.351 120.570 0.044 0.000 2.359 318 I HA 0.409 4.582 4.170 0.004 0.000 0.294 318 I C 0.541 176.858 176.117 0.333 0.000 0.987 318 I CA -0.029 61.395 61.300 0.206 0.000 1.225 318 I CB 0.762 38.908 38.000 0.244 0.000 1.366 318 I HN 0.961 nan 8.210 nan 0.000 0.466 319 F N 5.806 125.889 119.950 0.222 0.000 3.074 319 F HA -0.251 4.277 4.527 0.002 0.000 0.289 319 F C 1.201 177.095 175.800 0.157 0.000 0.863 319 F CA 0.938 59.062 58.000 0.206 0.000 1.121 319 F CB -1.233 37.766 39.000 -0.001 0.000 1.169 319 F HN 0.878 nan 8.300 nan 0.000 0.570 320 G N 0.016 108.788 108.800 -0.047 0.000 2.225 320 G HA2 0.112 4.074 3.960 0.004 0.000 0.267 320 G HA3 0.112 4.074 3.960 0.004 0.000 0.267 320 G C 2.164 176.788 174.900 -0.460 0.000 1.024 320 G CA 1.125 46.061 45.100 -0.272 0.000 0.784 320 G HN 2.334 nan 8.290 nan 0.000 0.507 321 G N -2.044 106.630 108.800 -0.210 0.000 2.175 321 G HA2 -0.232 3.731 3.960 0.004 0.000 0.265 321 G HA3 -0.232 3.731 3.960 0.004 0.000 0.265 321 G C 0.361 175.184 174.900 -0.129 0.000 0.979 321 G CA 0.573 45.579 45.100 -0.157 0.000 0.663 321 G HN 1.225 nan 8.290 nan 0.000 0.533 322 F N 1.190 121.136 119.950 -0.006 0.000 2.456 322 F HA 0.396 4.927 4.527 0.006 0.000 0.358 322 F C 1.290 177.193 175.800 0.171 0.000 1.095 322 F CA -0.363 57.658 58.000 0.036 0.000 1.216 322 F CB 0.810 39.751 39.000 -0.097 0.000 1.125 322 F HN -0.102 nan 8.300 nan 0.000 0.549 323 K N 2.616 123.210 120.400 0.323 0.000 2.382 323 K HA 0.034 4.357 4.320 0.004 0.000 0.286 323 K C 1.214 177.952 176.600 0.230 0.000 1.062 323 K CA 0.092 56.509 56.287 0.217 0.000 1.000 323 K CB 0.560 33.152 32.500 0.154 0.000 0.954 323 K HN 0.847 nan 8.250 nan 0.000 0.470 324 S N 3.660 119.472 115.700 0.187 0.000 2.365 324 S HA -0.289 4.183 4.470 0.004 0.000 0.221 324 S C 1.928 176.580 174.600 0.086 0.000 1.037 324 S CA 1.273 59.559 58.200 0.144 0.000 1.060 324 S CB -0.184 62.946 63.200 -0.117 0.000 0.974 324 S HN 0.637 nan 8.310 nan 0.000 0.427 325 K N 1.315 121.734 120.400 0.032 0.000 2.057 325 K HA -0.131 4.191 4.320 0.004 0.000 0.207 325 K C 1.730 178.353 176.600 0.038 0.000 1.049 325 K CA 1.820 58.118 56.287 0.019 0.000 0.931 325 K CB -0.344 32.156 32.500 -0.001 0.000 0.714 325 K HN 0.387 nan 8.250 nan 0.000 0.440 326 D N -0.427 120.005 120.400 0.054 0.000 2.144 326 D HA -0.088 4.555 4.640 0.004 0.000 0.200 326 D C 1.739 178.072 176.300 0.055 0.000 0.978 326 D CA 1.318 55.352 54.000 0.056 0.000 0.833 326 D CB -0.052 40.790 40.800 0.069 0.000 0.961 326 D HN 0.170 nan 8.370 nan 0.000 0.470 327 S N -0.178 115.560 115.700 0.063 0.000 2.470 327 S HA 0.022 4.494 4.470 0.004 0.000 0.222 327 S C 2.265 176.828 174.600 -0.061 0.000 1.024 327 S CA -0.125 58.065 58.200 -0.016 0.000 0.931 327 S CB 0.251 63.383 63.200 -0.113 0.000 0.791 327 S HN 0.035 nan 8.310 nan 0.000 0.513 328 V N 3.237 123.165 119.914 0.024 0.000 2.332 328 V HA -0.095 4.028 4.120 0.004 0.000 0.248 328 V C -0.874 175.237 176.094 0.028 0.000 1.055 328 V CA 1.783 64.108 62.300 0.042 0.000 1.038 328 V CB -1.435 30.448 31.823 0.099 0.000 0.651 328 V HN 0.333 nan 8.190 nan 0.000 0.450 329 P HA -0.096 nan 4.420 nan 0.000 0.219 329 P C 1.523 178.841 177.300 0.031 0.000 1.150 329 P CA 1.197 64.315 63.100 0.029 0.000 0.814 329 P CB -0.058 31.657 31.700 0.024 0.000 0.787 330 K N -0.339 120.076 120.400 0.024 0.000 2.062 330 K HA 0.017 4.339 4.320 0.004 0.000 0.205 330 K C 2.161 178.798 176.600 0.062 0.000 1.051 330 K CA 0.975 57.283 56.287 0.035 0.000 0.941 330 K CB -1.012 31.506 32.500 0.031 0.000 0.719 330 K HN 0.238 nan 8.250 nan 0.000 0.440 331 L N 1.119 122.369 121.223 0.044 0.000 2.079 331 L HA -0.190 4.153 4.340 0.004 0.000 0.210 331 L C 2.476 179.489 176.870 0.238 0.000 1.081 331 L CA 0.897 55.829 54.840 0.152 0.000 0.752 331 L CB -0.576 41.491 42.059 0.013 0.000 0.896 331 L HN -0.086 nan 8.230 nan 0.000 0.433 332 V N -0.112 119.881 119.914 0.130 0.000 2.307 332 V HA -0.277 3.845 4.120 0.004 0.000 0.245 332 V C 2.763 178.907 176.094 0.083 0.000 1.045 332 V CA 1.760 64.131 62.300 0.118 0.000 1.024 332 V CB -0.991 30.877 31.823 0.074 0.000 0.651 332 V HN 0.480 nan 8.190 nan 0.000 0.449 333 A N 0.072 122.919 122.820 0.045 0.000 1.908 333 A HA -0.303 4.019 4.320 0.004 0.000 0.218 333 A C 1.971 179.529 177.584 -0.044 0.000 1.181 333 A CA 2.332 54.369 52.037 0.001 0.000 0.627 333 A CB -0.772 18.233 19.000 0.009 0.000 0.818 333 A HN 0.534 nan 8.150 nan 0.000 0.445 334 D N -1.468 118.928 120.400 -0.007 0.000 2.144 334 D HA -0.118 4.524 4.640 0.004 0.000 0.199 334 D C 1.540 177.602 176.300 -0.397 0.000 0.984 334 D CA 1.274 55.234 54.000 -0.067 0.000 0.834 334 D CB -0.324 40.584 40.800 0.180 0.000 0.955 334 D HN 0.498 nan 8.370 nan 0.000 0.465 335 F N 0.572 120.140 119.950 -0.637 0.000 2.163 335 F HA -0.103 4.426 4.527 0.004 0.000 0.297 335 F C 1.931 177.441 175.800 -0.484 0.000 1.094 335 F CA 0.922 58.347 58.000 -0.958 0.000 1.290 335 F CB -0.138 38.436 39.000 -0.711 0.000 1.017 335 F HN -0.176 nan 8.300 nan 0.000 0.483 336 M N 0.514 119.856 119.600 -0.431 0.000 2.358 336 M HA -0.024 4.458 4.480 0.004 0.000 0.264 336 M C 2.011 178.098 176.300 -0.355 0.000 1.064 336 M CA 1.167 56.238 55.300 -0.381 0.000 1.093 336 M CB -1.960 30.549 32.600 -0.150 0.000 1.401 336 M HN 0.327 nan 8.290 nan 0.000 0.440 337 A N -0.766 121.857 122.820 -0.329 0.000 2.379 337 A HA 0.119 4.442 4.320 0.004 0.000 0.236 337 A C 0.955 178.362 177.584 -0.295 0.000 1.272 337 A CA -0.057 51.832 52.037 -0.246 0.000 0.886 337 A CB -0.262 18.646 19.000 -0.153 0.000 0.962 337 A HN 0.508 nan 8.150 nan 0.000 0.504 338 K N -0.816 119.308 120.400 -0.461 0.000 3.130 338 K HA -0.187 4.136 4.320 0.004 0.000 0.282 338 K C 0.446 176.879 176.600 -0.279 0.000 1.145 338 K CA 0.922 56.962 56.287 -0.412 0.000 0.831 338 K CB -0.969 31.369 32.500 -0.271 0.000 1.226 338 K HN 0.385 nan 8.250 nan 0.000 0.478 339 K N 0.084 120.308 120.400 -0.293 0.000 2.362 339 K HA -0.039 4.284 4.320 0.004 0.000 0.200 339 K C 0.777 177.428 176.600 0.084 0.000 1.046 339 K CA 1.147 57.386 56.287 -0.079 0.000 0.952 339 K CB -0.158 32.354 32.500 0.020 0.000 0.753 339 K HN 0.427 nan 8.250 nan 0.000 0.466 340 F N -2.845 117.092 119.950 -0.023 0.000 2.719 340 F HA 0.590 5.120 4.527 0.005 0.000 0.309 340 F C -1.563 174.241 175.800 0.007 0.000 1.138 340 F CA -1.922 56.073 58.000 -0.008 0.000 0.943 340 F CB 0.786 39.739 39.000 -0.078 0.000 1.304 340 F HN -0.230 nan 8.300 nan 0.000 0.445 341 A N 2.363 125.338 122.820 0.258 0.000 2.318 341 A HA 0.753 5.075 4.320 0.004 0.000 0.324 341 A C -0.321 177.369 177.584 0.176 0.000 1.170 341 A CA -0.724 51.437 52.037 0.205 0.000 0.810 341 A CB 1.003 20.078 19.000 0.126 0.000 1.198 341 A HN 0.982 nan 8.150 nan 0.000 0.484 342 L N 0.946 122.251 121.223 0.137 0.000 2.513 342 L HA 0.069 4.411 4.340 0.004 0.000 0.222 342 L C 1.071 177.949 176.870 0.012 0.000 1.096 342 L CA 0.190 55.006 54.840 -0.039 0.000 0.857 342 L CB -0.081 41.783 42.059 -0.324 0.000 1.026 342 L HN 0.642 nan 8.230 nan 0.000 0.469 343 D N 0.821 121.256 120.400 0.058 0.000 2.149 343 D HA -0.131 4.511 4.640 0.004 0.000 0.198 343 D C -0.591 175.729 176.300 0.033 0.000 0.990 343 D CA 1.309 55.333 54.000 0.041 0.000 0.839 343 D CB -1.171 39.658 40.800 0.048 0.000 0.948 343 D HN 0.225 nan 8.370 nan 0.000 0.460 344 P HA -0.073 nan 4.420 nan 0.000 0.219 344 P C 1.335 178.665 177.300 0.049 0.000 1.146 344 P CA 0.805 63.934 63.100 0.049 0.000 0.808 344 P CB -0.027 31.714 31.700 0.068 0.000 0.779 345 L N -1.750 119.507 121.223 0.056 0.000 2.492 345 L HA 0.069 4.412 4.340 0.004 0.000 0.223 345 L C 1.024 177.916 176.870 0.036 0.000 1.132 345 L CA 0.195 55.069 54.840 0.057 0.000 0.850 345 L CB -0.414 41.690 42.059 0.075 0.000 0.966 345 L HN -0.092 nan 8.230 nan 0.000 0.454 346 I N 0.312 120.893 120.570 0.019 0.000 2.291 346 I HA 0.038 4.210 4.170 0.004 0.000 0.290 346 I C 1.376 177.482 176.117 -0.017 0.000 1.050 346 I CA -0.101 61.203 61.300 0.007 0.000 1.245 346 I CB 1.363 39.362 38.000 -0.003 0.000 1.405 346 I HN 0.067 nan 8.210 nan 0.000 0.478 347 T N 1.178 115.725 114.554 -0.012 0.000 3.039 347 T HA 0.161 4.513 4.350 0.004 0.000 0.250 347 T C 0.720 175.217 174.700 -0.339 0.000 1.052 347 T CA 0.534 62.552 62.100 -0.137 0.000 1.125 347 T CB 0.132 68.964 68.868 -0.060 0.000 0.908 347 T HN 0.438 nan 8.240 nan 0.000 0.473 348 H N 0.142 119.197 119.070 -0.024 0.000 2.771 348 H HA 0.653 5.211 4.556 0.004 0.000 0.361 348 H C -1.484 173.821 175.328 -0.038 0.000 1.108 348 H CA -0.804 55.225 56.048 -0.032 0.000 1.201 348 H CB 2.494 32.231 29.762 -0.041 0.000 1.681 348 H HN 0.205 nan 8.280 nan 0.000 0.534 349 V N 4.798 124.752 119.914 0.067 0.000 2.531 349 V HA 0.625 4.747 4.120 0.004 0.000 0.301 349 V C -1.484 174.616 176.094 0.011 0.000 1.034 349 V CA -0.418 61.896 62.300 0.023 0.000 0.865 349 V CB 1.300 33.126 31.823 0.004 0.000 0.995 349 V HN 0.585 nan 8.190 nan 0.000 0.424 350 L N 7.357 128.567 121.223 -0.021 0.000 2.422 350 L HA 0.638 4.980 4.340 0.004 0.000 0.264 350 L C -2.540 174.284 176.870 -0.076 0.000 0.984 350 L CA -2.041 52.772 54.840 -0.045 0.000 0.819 350 L CB 3.058 45.077 42.059 -0.068 0.000 1.330 350 L HN 0.457 nan 8.230 nan 0.000 0.410 351 P HA -0.077 nan 4.420 nan 0.000 0.266 351 P C 0.652 177.873 177.300 -0.132 0.000 1.195 351 P CA -0.063 62.989 63.100 -0.080 0.000 0.768 351 P CB 0.582 32.252 31.700 -0.050 0.000 0.838 352 F N 3.633 123.353 119.950 -0.384 0.000 2.147 352 F HA -0.254 4.275 4.527 0.004 0.000 0.301 352 F C 1.587 177.198 175.800 -0.314 0.000 1.084 352 F CA 2.006 59.692 58.000 -0.523 0.000 1.268 352 F CB -0.823 37.672 39.000 -0.842 0.000 1.009 352 F HN 0.295 nan 8.300 nan 0.000 0.486 353 E N 0.100 120.036 120.200 -0.439 0.000 2.333 353 E HA -0.151 4.202 4.350 0.004 0.000 0.198 353 E C 1.309 177.696 176.600 -0.354 0.000 1.007 353 E CA 1.121 57.259 56.400 -0.437 0.000 0.845 353 E CB -0.320 29.277 29.700 -0.171 0.000 0.766 353 E HN 0.401 nan 8.360 nan 0.000 0.507 354 K N 0.452 120.682 120.400 -0.282 0.000 2.684 354 K HA 0.195 4.518 4.320 0.004 0.000 0.215 354 K C 1.259 177.723 176.600 -0.226 0.000 1.073 354 K CA -0.168 55.997 56.287 -0.203 0.000 1.197 354 K CB 0.063 32.484 32.500 -0.132 0.000 0.955 354 K HN 0.153 nan 8.250 nan 0.000 0.473 355 I N 1.189 121.544 120.570 -0.358 0.000 2.151 355 I HA -0.413 3.760 4.170 0.004 0.000 0.243 355 I C 1.513 177.592 176.117 -0.063 0.000 1.080 355 I CA 1.640 62.746 61.300 -0.323 0.000 1.339 355 I CB 0.096 37.721 38.000 -0.625 0.000 1.039 355 I HN 0.352 nan 8.210 nan 0.000 0.409 356 N N 0.888 119.567 118.700 -0.035 0.000 2.223 356 N HA -0.212 4.531 4.740 0.004 0.000 0.185 356 N C 1.617 177.169 175.510 0.070 0.000 1.016 356 N CA 1.676 54.775 53.050 0.083 0.000 0.863 356 N CB -0.328 38.180 38.487 0.035 0.000 0.983 356 N HN 0.602 nan 8.380 nan 0.000 0.429 357 E N 0.098 120.290 120.200 -0.012 0.000 2.106 357 E HA -0.068 4.285 4.350 0.004 0.000 0.192 357 E C 2.078 178.642 176.600 -0.059 0.000 0.984 357 E CA 0.895 57.274 56.400 -0.036 0.000 0.806 357 E CB -0.231 29.432 29.700 -0.062 0.000 0.750 357 E HN 0.360 nan 8.360 nan 0.000 0.458 358 G N 0.654 109.408 108.800 -0.076 0.000 2.422 358 G HA2 -0.228 3.734 3.960 0.004 0.000 0.218 358 G HA3 -0.228 3.734 3.960 0.004 0.000 0.218 358 G C 1.219 176.017 174.900 -0.171 0.000 1.146 358 G CA 0.363 45.370 45.100 -0.156 0.000 0.769 358 G HN 0.129 nan 8.290 nan 0.000 0.547 359 F N 1.134 121.039 119.950 -0.075 0.000 2.293 359 F HA 0.089 4.619 4.527 0.003 0.000 0.297 359 F C 2.334 178.125 175.800 -0.016 0.000 1.089 359 F CA 1.020 59.016 58.000 -0.007 0.000 1.377 359 F CB 0.141 39.192 39.000 0.085 0.000 1.051 359 F HN 0.044 nan 8.300 nan 0.000 0.511 360 D N 0.230 120.701 120.400 0.120 0.000 2.178 360 D HA -0.114 4.529 4.640 0.004 0.000 0.202 360 D C 2.448 178.738 176.300 -0.017 0.000 0.974 360 D CA 0.949 54.977 54.000 0.047 0.000 0.841 360 D CB -0.385 40.427 40.800 0.020 0.000 0.953 360 D HN 0.247 nan 8.370 nan 0.000 0.478 361 L N 0.217 121.389 121.223 -0.085 0.000 2.017 361 L HA -0.181 4.162 4.340 0.004 0.000 0.208 361 L C 2.454 179.265 176.870 -0.098 0.000 1.073 361 L CA 0.654 55.400 54.840 -0.157 0.000 0.745 361 L CB -0.407 41.445 42.059 -0.345 0.000 0.894 361 L HN 0.082 nan 8.230 nan 0.000 0.432 362 L N -0.032 121.132 121.223 -0.098 0.000 1.994 362 L HA -0.205 4.137 4.340 0.004 0.000 0.208 362 L C 2.724 179.590 176.870 -0.007 0.000 1.071 362 L CA 1.737 56.537 54.840 -0.068 0.000 0.745 362 L CB -0.466 41.514 42.059 -0.131 0.000 0.892 362 L HN 0.058 nan 8.230 nan 0.000 0.431 363 R N -0.454 120.063 120.500 0.029 0.000 2.127 363 R HA -0.132 4.210 4.340 0.004 0.000 0.238 363 R C 2.359 178.677 176.300 0.031 0.000 1.134 363 R CA 1.485 57.617 56.100 0.052 0.000 0.975 363 R CB -0.592 29.755 30.300 0.079 0.000 0.865 363 R HN 0.686 nan 8.270 nan 0.000 0.447 364 S N -0.946 114.760 115.700 0.011 0.000 2.522 364 S HA 0.056 4.529 4.470 0.004 0.000 0.227 364 S C 1.445 176.047 174.600 0.003 0.000 0.986 364 S CA 0.623 58.826 58.200 0.005 0.000 0.929 364 S CB 0.520 63.714 63.200 -0.009 0.000 0.769 364 S HN 0.519 nan 8.310 nan 0.000 0.529 365 G N 0.868 109.670 108.800 0.004 0.000 2.157 365 G HA2 -0.248 3.715 3.960 0.004 0.000 0.248 365 G HA3 -0.248 3.715 3.960 0.004 0.000 0.248 365 G C 0.456 175.363 174.900 0.011 0.000 0.979 365 G CA 0.376 45.481 45.100 0.008 0.000 0.650 365 G HN 0.586 nan 8.290 nan 0.000 0.529 366 E N 0.093 120.297 120.200 0.005 0.000 2.299 366 E HA 0.184 4.537 4.350 0.004 0.000 0.193 366 E C 1.546 178.206 176.600 0.100 0.000 0.998 366 E CA 0.819 57.242 56.400 0.038 0.000 0.851 366 E CB 0.190 29.900 29.700 0.017 0.000 0.795 366 E HN 0.693 nan 8.360 nan 0.000 0.492 367 S N -0.733 114.999 115.700 0.053 0.000 2.689 367 S HA 0.401 4.873 4.470 0.004 0.000 0.306 367 S C 0.550 175.197 174.600 0.079 0.000 1.104 367 S CA -0.917 57.363 58.200 0.134 0.000 0.973 367 S CB 1.529 64.759 63.200 0.049 0.000 1.121 367 S HN -0.132 nan 8.310 nan 0.000 0.523 368 I N -0.035 120.591 120.570 0.094 0.000 4.518 368 I HA 0.368 4.540 4.170 0.004 0.000 0.231 368 I C 0.645 176.786 176.117 0.040 0.000 1.003 368 I CA 0.381 61.717 61.300 0.060 0.000 1.610 368 I CB -0.601 37.435 38.000 0.061 0.000 1.481 368 I HN 0.537 nan 8.210 nan 0.000 0.462 369 R N 0.966 121.493 120.500 0.045 0.000 2.562 369 R HA 0.473 4.815 4.340 0.004 0.000 0.298 369 R C -0.967 175.350 176.300 0.030 0.000 0.961 369 R CA -0.263 55.848 56.100 0.018 0.000 0.881 369 R CB 1.732 32.043 30.300 0.018 0.000 1.159 369 R HN 0.181 nan 8.270 nan 0.000 0.450 370 T N 4.039 118.584 114.554 -0.015 0.000 2.758 370 T HA 0.424 4.777 4.350 0.004 0.000 0.285 370 T C 0.299 174.979 174.700 -0.034 0.000 0.981 370 T CA -0.490 61.604 62.100 -0.010 0.000 0.965 370 T CB 0.753 69.567 68.868 -0.089 0.000 0.927 370 T HN 0.207 nan 8.240 nan 0.000 0.448 371 I N 4.636 125.200 120.570 -0.010 0.000 2.315 371 I HA 0.313 4.485 4.170 0.004 0.000 0.291 371 I C 0.118 176.215 176.117 -0.033 0.000 1.006 371 I CA -0.676 60.617 61.300 -0.012 0.000 1.265 371 I CB 0.962 38.962 38.000 -0.001 0.000 1.387 371 I HN 0.480 nan 8.210 nan 0.000 0.475 372 L N 6.593 127.787 121.223 -0.048 0.000 2.276 372 L HA 0.350 4.692 4.340 0.004 0.000 0.286 372 L C 0.607 177.388 176.870 -0.148 0.000 1.061 372 L CA -0.397 54.374 54.840 -0.116 0.000 0.807 372 L CB 1.143 43.116 42.059 -0.143 0.000 1.177 372 L HN 0.646 nan 8.230 nan 0.000 0.429 373 T N -0.745 113.719 114.554 -0.150 0.000 2.895 373 T HA 0.656 5.009 4.350 0.004 0.000 0.283 373 T C -0.309 174.283 174.700 -0.180 0.000 1.014 373 T CA -0.594 61.455 62.100 -0.085 0.000 1.037 373 T CB 1.430 70.295 68.868 -0.006 0.000 1.006 373 T HN 0.104 nan 8.240 nan 0.000 0.468 374 F N 0.000 119.944 119.950 -0.010 0.000 2.286 374 F HA 0.000 4.529 4.527 0.004 0.000 0.279 374 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 374 F CB 0.000 38.910 39.000 -0.151 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574