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 2wlg_1_B DATA FIRST_RESID 6 DATA SEQUENCE YSEQGINNTI NISTTSLTNA TQLTVIGNNN SVYIGNNCKI VSSNIRLKGN DATA SEQUENCE NITLFIADDV EIMGLVCSLH SDCSLQIQAK TTMGNGEITI AEKGKISIGK DATA SEQUENCE DCMLAHGYEI RNTDMHPIYS LENGERINHG KDVIIGNHVW LGRNVTILKG DATA SEQUENCE VCIPNNVVVG SHTVLYKSFK EPNCVIAGSP AKIVKENIVW GRKMYHSTMY DATA SEQUENCE DDPTLNEFY 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.900 175.900 0.000 0.000 1.272 6 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 6 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 7 S N 1.972 117.843 115.700 0.285 0.000 2.530 7 S HA 0.481 4.951 4.470 -0.000 0.000 0.322 7 S C -1.338 173.316 174.600 0.090 0.000 1.085 7 S CA -0.343 57.943 58.200 0.144 0.000 1.096 7 S CB 1.167 64.485 63.200 0.197 0.000 0.988 7 S HN 0.335 nan 8.310 nan 0.000 0.466 8 E N 3.589 123.817 120.200 0.047 0.000 2.246 8 E HA 0.258 4.608 4.350 -0.000 0.000 0.266 8 E C -1.612 175.003 176.600 0.024 0.000 0.880 8 E CA -0.335 56.087 56.400 0.036 0.000 0.762 8 E CB 1.810 31.529 29.700 0.032 0.000 1.180 8 E HN 0.762 nan 8.360 nan 0.000 0.416 9 Q N 3.151 122.965 119.800 0.023 0.000 2.397 9 Q HA 0.585 4.925 4.340 -0.000 0.000 0.260 9 Q C -0.833 175.177 176.000 0.017 0.000 1.002 9 Q CA -0.450 55.363 55.803 0.018 0.000 0.716 9 Q CB 1.218 29.966 28.738 0.017 0.000 1.258 9 Q HN 0.808 nan 8.270 nan 0.000 0.477 10 G N 2.352 111.161 108.800 0.015 0.000 2.359 10 G HA2 0.215 4.175 3.960 -0.000 0.000 0.293 10 G HA3 0.215 4.175 3.960 -0.000 0.000 0.293 10 G C -1.591 173.318 174.900 0.015 0.000 1.300 10 G CA -0.428 44.681 45.100 0.015 0.000 0.888 10 G HN 0.740 nan 8.290 nan 0.000 0.541 11 I N -3.037 117.542 120.570 0.015 0.000 2.740 11 I HA 0.768 4.938 4.170 -0.000 0.000 0.303 11 I C 0.342 176.468 176.117 0.016 0.000 1.044 11 I CA -0.784 60.525 61.300 0.014 0.000 1.064 11 I CB 1.969 39.977 38.000 0.012 0.000 1.249 11 I HN 0.860 nan 8.210 nan 0.000 0.433 12 N N 2.120 120.830 118.700 0.017 0.000 2.754 12 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 12 N C -0.978 174.545 175.510 0.023 0.000 1.093 12 N CA 0.472 53.532 53.050 0.018 0.000 0.699 12 N CB -1.458 37.038 38.487 0.015 0.000 1.016 12 N HN 0.769 nan 8.380 nan 0.000 0.552 13 N N 0.089 118.805 118.700 0.025 0.000 2.479 13 N HA 0.340 5.080 4.740 -0.000 0.000 0.285 13 N C -0.824 174.709 175.510 0.038 0.000 1.075 13 N CA 0.048 53.118 53.050 0.032 0.000 0.967 13 N CB 1.247 39.754 38.487 0.033 0.000 1.137 13 N HN -0.011 nan 8.380 nan 0.000 0.472 14 T N 2.234 116.816 114.554 0.048 0.000 2.786 14 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 14 T C -0.669 174.076 174.700 0.075 0.000 0.992 14 T CA -0.356 61.779 62.100 0.058 0.000 0.954 14 T CB 0.498 69.403 68.868 0.061 0.000 0.934 14 T HN 0.200 nan 8.240 nan 0.000 0.440 15 I N 4.222 124.834 120.570 0.070 0.000 2.448 15 I HA 0.329 4.499 4.170 -0.000 0.000 0.281 15 I C -0.733 175.425 176.117 0.069 0.000 1.027 15 I CA -0.801 60.543 61.300 0.073 0.000 1.111 15 I CB 1.208 39.243 38.000 0.058 0.000 1.236 15 I HN 0.529 nan 8.210 nan 0.000 0.452 16 N N 7.541 126.294 118.700 0.088 0.000 2.558 16 N HA 0.596 5.335 4.740 -0.000 0.000 0.242 16 N C -0.959 174.528 175.510 -0.039 0.000 0.979 16 N CA -0.438 52.645 53.050 0.056 0.000 0.931 16 N CB 1.270 39.839 38.487 0.136 0.000 1.122 16 N HN 0.374 nan 8.380 nan 0.000 0.508 17 I N 1.514 122.062 120.570 -0.037 0.000 2.330 17 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 17 I C 0.320 176.399 176.117 -0.063 0.000 1.025 17 I CA -0.781 60.474 61.300 -0.074 0.000 1.197 17 I CB 0.862 38.843 38.000 -0.032 0.000 1.358 17 I HN 0.509 nan 8.210 nan 0.000 0.467 18 S N 3.516 119.157 115.700 -0.099 0.000 2.579 18 S HA 0.304 4.774 4.470 -0.000 0.000 0.275 18 S C 0.466 175.041 174.600 -0.042 0.000 1.345 18 S CA -0.756 57.409 58.200 -0.059 0.000 1.031 18 S CB 0.677 63.836 63.200 -0.068 0.000 0.892 18 S HN 0.574 nan 8.310 nan 0.000 0.529 19 T N 1.406 115.947 114.554 -0.022 0.000 2.689 19 T HA 0.407 4.757 4.350 -0.000 0.000 0.308 19 T C 1.435 176.123 174.700 -0.020 0.000 1.021 19 T CA 0.385 62.475 62.100 -0.016 0.000 0.973 19 T CB 0.053 68.916 68.868 -0.007 0.000 1.113 19 T HN 1.776 nan 8.240 nan 0.000 0.522 20 T N -2.807 111.738 114.554 -0.015 0.000 6.424 20 T HA -0.210 4.140 4.350 -0.000 0.000 0.279 20 T C 0.096 174.783 174.700 -0.022 0.000 2.176 20 T CA 0.931 63.022 62.100 -0.015 0.000 3.628 20 T CB -2.492 66.368 68.868 -0.014 0.000 1.165 20 T HN 1.530 nan 8.240 nan 0.000 1.080 21 S N 0.897 116.580 115.700 -0.028 0.000 2.548 21 S HA 0.830 5.299 4.470 -0.000 0.000 0.286 21 S C -1.073 173.512 174.600 -0.025 0.000 1.098 21 S CA -1.099 57.079 58.200 -0.036 0.000 0.930 21 S CB 2.224 65.388 63.200 -0.061 0.000 1.070 21 S HN 0.476 nan 8.310 nan 0.000 0.480 22 L N 2.320 123.530 121.223 -0.021 0.000 2.346 22 L HA 0.699 5.039 4.340 -0.000 0.000 0.274 22 L C 0.969 177.833 176.870 -0.010 0.000 1.007 22 L CA -0.147 54.687 54.840 -0.010 0.000 0.818 22 L CB 1.882 43.938 42.059 -0.006 0.000 1.284 22 L HN 1.095 nan 8.230 nan 0.000 0.424 23 T N -2.564 111.990 114.554 0.000 0.000 3.337 23 T HA 0.207 4.556 4.350 -0.000 0.000 0.299 23 T C 0.441 175.145 174.700 0.006 0.000 0.998 23 T CA -0.593 61.507 62.100 -0.000 0.000 0.948 23 T CB -0.645 68.231 68.868 0.013 0.000 1.170 23 T HN 0.327 nan 8.240 nan 0.000 0.508 24 N N 2.412 121.116 118.700 0.008 0.000 2.223 24 N HA 0.271 5.010 4.740 -0.000 0.000 0.271 24 N C 1.156 176.664 175.510 -0.002 0.000 1.315 24 N CA 1.374 54.431 53.050 0.011 0.000 0.835 24 N CB -0.118 38.374 38.487 0.008 0.000 1.066 24 N HN 0.693 nan 8.380 nan 0.000 0.486 25 A N 1.526 124.347 122.820 0.002 0.000 2.887 25 A HA -0.185 4.135 4.320 -0.000 0.000 0.257 25 A C 0.373 177.919 177.584 -0.063 0.000 1.372 25 A CA 1.360 53.387 52.037 -0.018 0.000 0.879 25 A CB -2.385 16.607 19.000 -0.014 0.000 1.082 25 A HN 0.576 nan 8.150 nan 0.000 0.703 26 T N 0.081 114.580 114.554 -0.091 0.000 2.824 26 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 26 T C -0.186 174.298 174.700 -0.359 0.000 0.995 26 T CA 0.180 62.188 62.100 -0.154 0.000 1.009 26 T CB 1.486 70.295 68.868 -0.099 0.000 0.955 26 T HN 0.689 nan 8.240 nan 0.000 0.452 27 Q N 2.872 122.443 119.800 -0.382 0.000 2.307 27 Q HA 0.636 4.976 4.340 -0.000 0.000 0.262 27 Q C -1.655 174.104 176.000 -0.402 0.000 0.961 27 Q CA -0.782 54.647 55.803 -0.624 0.000 0.882 27 Q CB 1.024 29.537 28.738 -0.375 0.000 1.264 27 Q HN 0.458 nan 8.270 nan 0.000 0.446 28 L N 3.658 124.627 121.223 -0.422 0.000 2.325 28 L HA 0.679 5.018 4.340 -0.000 0.000 0.281 28 L C -1.310 175.570 176.870 0.016 0.000 1.004 28 L CA 0.156 54.935 54.840 -0.101 0.000 0.823 28 L CB 2.256 44.322 42.059 0.011 0.000 1.236 28 L HN 0.766 nan 8.230 nan 0.000 0.415 29 T N 4.427 118.984 114.554 0.006 0.000 2.812 29 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 29 T C -0.972 173.742 174.700 0.023 0.000 0.990 29 T CA -0.429 61.692 62.100 0.036 0.000 0.960 29 T CB 1.587 70.463 68.868 0.014 0.000 0.948 29 T HN 0.296 nan 8.240 nan 0.000 0.438 30 V N 5.036 124.972 119.914 0.037 0.000 2.409 30 V HA 0.500 4.620 4.120 -0.000 0.000 0.290 30 V C -0.565 175.542 176.094 0.021 0.000 1.017 30 V CA -0.695 61.620 62.300 0.025 0.000 0.841 30 V CB 1.171 33.015 31.823 0.036 0.000 1.003 30 V HN 0.819 nan 8.190 nan 0.000 0.426 31 I N 4.753 125.328 120.570 0.009 0.000 2.382 31 I HA 0.852 5.021 4.170 -0.000 0.000 0.285 31 I C 0.644 176.767 176.117 0.009 0.000 1.007 31 I CA 0.024 61.330 61.300 0.010 0.000 1.142 31 I CB 1.545 39.547 38.000 0.004 0.000 1.289 31 I HN 0.837 nan 8.210 nan 0.000 0.453 32 G N 5.475 114.284 108.800 0.014 0.000 2.315 32 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.296 32 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.296 32 G C -1.895 173.016 174.900 0.018 0.000 1.289 32 G CA -0.916 44.193 45.100 0.016 0.000 0.996 32 G HN 0.494 nan 8.290 nan 0.000 0.487 33 N N 0.588 119.299 118.700 0.019 0.000 2.357 33 N HA 0.448 5.188 4.740 -0.000 0.000 0.284 33 N C -0.112 175.411 175.510 0.021 0.000 1.236 33 N CA -0.572 52.489 53.050 0.019 0.000 0.774 33 N CB 1.702 40.199 38.487 0.017 0.000 1.534 33 N HN 0.745 nan 8.380 nan 0.000 0.478 34 N N 0.189 118.902 118.700 0.021 0.000 2.741 34 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 34 N C -0.941 174.584 175.510 0.025 0.000 1.115 34 N CA 0.763 53.825 53.050 0.020 0.000 0.724 34 N CB -1.080 37.417 38.487 0.017 0.000 1.090 34 N HN 0.589 nan 8.380 nan 0.000 0.558 35 N N 0.695 119.413 118.700 0.029 0.000 2.508 35 N HA 0.372 5.112 4.740 -0.000 0.000 0.285 35 N C 0.223 175.761 175.510 0.046 0.000 1.144 35 N CA -0.067 53.004 53.050 0.036 0.000 0.978 35 N CB 1.423 39.931 38.487 0.035 0.000 1.180 35 N HN 0.274 nan 8.380 nan 0.000 0.484 36 S N -0.778 114.957 115.700 0.059 0.000 2.672 36 S HA 0.503 4.973 4.470 -0.000 0.000 0.291 36 S C -0.706 173.962 174.600 0.114 0.000 1.145 36 S CA -0.802 57.447 58.200 0.081 0.000 1.013 36 S CB 0.920 64.162 63.200 0.071 0.000 1.017 36 S HN 0.174 nan 8.310 nan 0.000 0.487 37 V N 4.144 124.133 119.914 0.125 0.000 2.435 37 V HA 0.550 4.670 4.120 -0.000 0.000 0.290 37 V C -1.194 175.031 176.094 0.218 0.000 1.030 37 V CA -0.621 61.765 62.300 0.143 0.000 0.881 37 V CB 1.079 32.956 31.823 0.089 0.000 0.983 37 V HN 0.928 nan 8.190 nan 0.000 0.445 38 Y N 5.750 126.112 120.300 0.104 0.000 2.346 38 Y HA 0.722 5.272 4.550 -0.000 0.000 0.332 38 Y C -0.809 175.118 175.900 0.045 0.000 0.985 38 Y CA -0.877 57.294 58.100 0.119 0.000 1.112 38 Y CB 1.509 40.121 38.460 0.253 0.000 1.170 38 Y HN 0.561 nan 8.280 nan 0.000 0.447 39 I N 6.153 126.422 120.570 -0.502 0.000 2.436 39 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 39 I C 0.659 176.378 176.117 -0.663 0.000 1.010 39 I CA -0.828 60.198 61.300 -0.457 0.000 1.098 39 I CB 1.876 39.743 38.000 -0.221 0.000 1.266 39 I HN 0.825 nan 8.210 nan 0.000 0.434 40 G N 4.345 112.825 108.800 -0.535 0.000 2.516 40 G HA2 0.221 4.181 3.960 -0.000 0.000 0.276 40 G HA3 0.221 4.181 3.960 -0.000 0.000 0.276 40 G C -0.333 174.450 174.900 -0.195 0.000 1.390 40 G CA -0.593 44.285 45.100 -0.371 0.000 1.050 40 G HN 0.693 nan 8.290 nan 0.000 0.519 41 N N 0.429 119.075 118.700 -0.091 0.000 2.529 41 N HA 0.189 4.929 4.740 -0.000 0.000 0.278 41 N C 0.513 175.996 175.510 -0.045 0.000 1.146 41 N CA -0.264 52.754 53.050 -0.053 0.000 0.980 41 N CB 0.659 39.139 38.487 -0.012 0.000 1.124 41 N HN 0.616 nan 8.380 nan 0.000 0.458 42 N N -0.258 118.420 118.700 -0.037 0.000 2.776 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 42 N C -1.243 174.246 175.510 -0.034 0.000 1.112 42 N CA 0.279 53.313 53.050 -0.027 0.000 0.733 42 N CB -1.004 37.474 38.487 -0.014 0.000 1.097 42 N HN 0.429 nan 8.380 nan 0.000 0.558 43 C N 0.791 120.060 119.300 -0.052 0.000 2.398 43 C HA 0.418 4.877 4.460 -0.000 0.000 0.364 43 C C 0.821 175.786 174.990 -0.041 0.000 1.219 43 C CA -0.401 58.584 59.018 -0.057 0.000 2.312 43 C CB 1.420 29.106 27.740 -0.090 0.000 2.428 43 C HN 0.101 nan 8.230 nan 0.000 0.564 44 K N 2.897 123.278 120.400 -0.033 0.000 2.507 44 K HA 0.462 4.782 4.320 -0.000 0.000 0.253 44 K C -1.214 175.374 176.600 -0.019 0.000 0.969 44 K CA -0.313 55.962 56.287 -0.021 0.000 0.908 44 K CB 0.930 33.423 32.500 -0.011 0.000 1.127 44 K HN 0.454 nan 8.250 nan 0.000 0.437 45 I N 4.856 125.413 120.570 -0.022 0.000 2.503 45 I HA 0.161 4.331 4.170 -0.000 0.000 0.277 45 I C 0.076 176.184 176.117 -0.016 0.000 1.078 45 I CA -0.892 60.396 61.300 -0.019 0.000 1.184 45 I CB 0.450 38.432 38.000 -0.031 0.000 1.353 45 I HN 0.174 nan 8.210 nan 0.000 0.490 46 V N 1.372 121.282 119.914 -0.006 0.000 2.919 46 V HA 0.682 4.802 4.120 -0.000 0.000 0.316 46 V C 0.800 176.887 176.094 -0.011 0.000 1.077 46 V CA -0.701 61.594 62.300 -0.008 0.000 0.977 46 V CB 1.802 33.625 31.823 -0.000 0.000 1.039 46 V HN 0.685 nan 8.190 nan 0.000 0.441 47 S N 1.058 116.745 115.700 -0.022 0.000 3.521 47 S HA -0.161 4.308 4.470 -0.000 0.000 0.362 47 S C 0.539 175.118 174.600 -0.035 0.000 1.044 47 S CA 1.163 59.346 58.200 -0.028 0.000 1.091 47 S CB -1.677 61.513 63.200 -0.017 0.000 0.908 47 S HN 1.198 nan 8.310 nan 0.000 0.473 48 S N 1.124 116.798 115.700 -0.045 0.000 2.664 48 S HA 0.669 5.139 4.470 -0.000 0.000 0.304 48 S C -0.046 174.510 174.600 -0.074 0.000 1.099 48 S CA -0.828 57.346 58.200 -0.043 0.000 1.003 48 S CB 1.343 64.528 63.200 -0.024 0.000 1.092 48 S HN 0.419 nan 8.310 nan 0.000 0.525 49 N N 1.708 120.370 118.700 -0.064 0.000 2.540 49 N HA 0.427 5.166 4.740 -0.000 0.000 0.275 49 N C -1.712 173.762 175.510 -0.060 0.000 1.053 49 N CA -0.256 52.746 53.050 -0.080 0.000 0.876 49 N CB 0.434 38.881 38.487 -0.067 0.000 1.284 49 N HN 0.551 nan 8.380 nan 0.000 0.518 50 I N 2.394 122.922 120.570 -0.070 0.000 2.389 50 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 50 I C 0.136 176.226 176.117 -0.044 0.000 0.999 50 I CA -0.750 60.523 61.300 -0.044 0.000 1.129 50 I CB 1.927 39.907 38.000 -0.033 0.000 1.288 50 I HN 0.204 nan 8.210 nan 0.000 0.444 51 R N 5.971 126.446 120.500 -0.042 0.000 2.480 51 R HA 0.665 5.005 4.340 -0.000 0.000 0.306 51 R C -1.873 174.388 176.300 -0.065 0.000 0.958 51 R CA -0.715 55.354 56.100 -0.053 0.000 0.861 51 R CB 1.411 31.671 30.300 -0.066 0.000 1.171 51 R HN 0.450 nan 8.270 nan 0.000 0.445 52 L N 4.087 125.281 121.223 -0.048 0.000 2.325 52 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 52 L C -0.605 176.231 176.870 -0.057 0.000 1.004 52 L CA -0.155 54.655 54.840 -0.050 0.000 0.823 52 L CB 1.686 43.740 42.059 -0.008 0.000 1.236 52 L HN 0.491 nan 8.230 nan 0.000 0.415 53 K N 2.654 122.996 120.400 -0.096 0.000 2.545 53 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 53 K C -0.280 176.304 176.600 -0.026 0.000 0.948 53 K CA -0.056 56.192 56.287 -0.066 0.000 0.827 53 K CB 1.385 33.827 32.500 -0.097 0.000 1.128 53 K HN 0.745 nan 8.250 nan 0.000 0.429 54 G N 2.336 111.139 108.800 0.005 0.000 2.270 54 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.268 54 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.268 54 G C -1.784 173.131 174.900 0.025 0.000 1.312 54 G CA -0.945 44.171 45.100 0.026 0.000 1.050 54 G HN 0.540 nan 8.290 nan 0.000 0.474 55 N N 0.373 119.091 118.700 0.030 0.000 2.292 55 N HA 0.526 5.266 4.740 -0.000 0.000 0.303 55 N C 0.176 175.703 175.510 0.028 0.000 1.140 55 N CA -0.151 52.915 53.050 0.026 0.000 0.788 55 N CB 1.303 39.805 38.487 0.024 0.000 1.361 55 N HN 0.831 nan 8.380 nan 0.000 0.489 56 N N -0.660 118.056 118.700 0.026 0.000 2.721 56 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 56 N C -0.880 174.648 175.510 0.030 0.000 1.072 56 N CA 0.338 53.403 53.050 0.025 0.000 0.710 56 N CB -1.304 37.196 38.487 0.020 0.000 0.993 56 N HN 0.497 nan 8.380 nan 0.000 0.547 57 I N 0.480 121.071 120.570 0.035 0.000 2.472 57 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 57 I C 0.868 177.015 176.117 0.050 0.000 1.016 57 I CA -0.357 60.968 61.300 0.042 0.000 1.348 57 I CB 1.205 39.228 38.000 0.038 0.000 1.417 57 I HN 0.094 nan 8.210 nan 0.000 0.521 58 T N 4.544 119.133 114.554 0.059 0.000 2.815 58 T HA 0.575 4.925 4.350 -0.000 0.000 0.289 58 T C -0.853 173.913 174.700 0.111 0.000 1.000 58 T CA -0.720 61.428 62.100 0.080 0.000 0.958 58 T CB 1.309 70.214 68.868 0.061 0.000 0.944 58 T HN 0.316 nan 8.240 nan 0.000 0.442 59 L N 4.668 125.972 121.223 0.135 0.000 2.305 59 L HA 0.824 5.164 4.340 -0.000 0.000 0.284 59 L C -1.588 175.435 176.870 0.255 0.000 1.013 59 L CA -1.252 53.679 54.840 0.153 0.000 0.819 59 L CB 0.952 43.071 42.059 0.100 0.000 1.227 59 L HN 0.786 nan 8.230 nan 0.000 0.417 60 F N 6.856 126.870 119.950 0.107 0.000 2.496 60 F HA 0.659 5.186 4.527 -0.000 0.000 0.341 60 F C -1.305 174.583 175.800 0.147 0.000 1.134 60 F CA -0.938 57.167 58.000 0.175 0.000 0.968 60 F CB 1.049 40.125 39.000 0.127 0.000 1.205 60 F HN 0.349 nan 8.300 nan 0.000 0.436 61 I N 6.786 127.117 120.570 -0.398 0.000 2.420 61 I HA 0.507 4.676 4.170 -0.000 0.000 0.282 61 I C 0.418 176.166 176.117 -0.615 0.000 1.019 61 I CA -0.760 60.261 61.300 -0.466 0.000 1.130 61 I CB 1.290 39.158 38.000 -0.219 0.000 1.262 61 I HN 0.800 nan 8.210 nan 0.000 0.454 62 A N 4.925 127.311 122.820 -0.724 0.000 2.281 62 A HA 0.198 4.518 4.320 -0.000 0.000 0.271 62 A C -0.060 177.421 177.584 -0.171 0.000 1.196 62 A CA -0.189 51.611 52.037 -0.395 0.000 0.807 62 A CB 0.168 19.056 19.000 -0.186 0.000 1.138 62 A HN 0.649 nan 8.150 nan 0.000 0.506 63 D N 0.165 120.535 120.400 -0.050 0.000 2.368 63 D HA 0.328 4.968 4.640 -0.000 0.000 0.240 63 D C -0.265 176.013 176.300 -0.036 0.000 1.169 63 D CA 0.941 54.920 54.000 -0.035 0.000 0.906 63 D CB 0.170 40.978 40.800 0.014 0.000 1.187 63 D HN 0.458 nan 8.370 nan 0.000 0.435 64 D N -0.775 119.605 120.400 -0.033 0.000 2.835 64 D HA -0.142 4.497 4.640 -0.000 0.000 0.230 64 D C -0.921 175.365 176.300 -0.024 0.000 1.130 64 D CA 0.366 54.355 54.000 -0.018 0.000 0.738 64 D CB -1.305 39.495 40.800 -0.000 0.000 1.090 64 D HN 0.022 nan 8.370 nan 0.000 0.433 65 V N 0.521 120.408 119.914 -0.045 0.000 2.483 65 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 65 V C 0.442 176.514 176.094 -0.037 0.000 1.035 65 V CA -0.398 61.874 62.300 -0.046 0.000 0.896 65 V CB 2.229 34.008 31.823 -0.074 0.000 0.986 65 V HN -0.017 nan 8.190 nan 0.000 0.447 66 E N 5.205 125.390 120.200 -0.025 0.000 2.218 66 E HA 0.616 4.966 4.350 -0.000 0.000 0.263 66 E C -1.313 175.283 176.600 -0.006 0.000 0.879 66 E CA -0.402 55.989 56.400 -0.015 0.000 0.762 66 E CB 2.505 32.199 29.700 -0.009 0.000 1.166 66 E HN 0.513 nan 8.360 nan 0.000 0.415 67 I N 3.340 123.913 120.570 0.005 0.000 2.499 67 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 67 I C -0.701 175.442 176.117 0.043 0.000 1.048 67 I CA -0.625 60.694 61.300 0.032 0.000 1.062 67 I CB 1.836 39.852 38.000 0.026 0.000 1.238 67 I HN 0.413 nan 8.210 nan 0.000 0.426 68 M N 5.599 125.245 119.600 0.076 0.000 2.106 68 M HA 0.485 4.965 4.480 -0.000 0.000 0.288 68 M C 0.267 176.617 176.300 0.083 0.000 0.941 68 M CA -0.024 55.319 55.300 0.071 0.000 0.934 68 M CB 1.517 34.167 32.600 0.084 0.000 1.551 68 M HN 0.840 nan 8.290 nan 0.000 0.437 69 G N 3.774 112.596 108.800 0.037 0.000 2.212 69 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.255 69 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.255 69 G C -0.916 173.982 174.900 -0.003 0.000 1.062 69 G CA 0.150 45.252 45.100 0.004 0.000 0.815 69 G HN 0.722 nan 8.290 nan 0.000 0.497 70 L N 0.553 121.794 121.223 0.030 0.000 2.305 70 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 70 L C 0.227 177.099 176.870 0.002 0.000 1.085 70 L CA -0.675 54.193 54.840 0.046 0.000 0.813 70 L CB 1.700 43.828 42.059 0.115 0.000 1.157 70 L HN 0.113 nan 8.230 nan 0.000 0.436 71 V N 5.335 125.240 119.914 -0.016 0.000 2.370 71 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 71 V C -0.252 175.846 176.094 0.006 0.000 1.023 71 V CA -0.460 61.829 62.300 -0.019 0.000 0.857 71 V CB 1.048 32.849 31.823 -0.037 0.000 0.985 71 V HN 0.947 nan 8.190 nan 0.000 0.443 72 C N 4.682 123.985 119.300 0.004 0.000 2.431 72 C HA 0.782 5.242 4.460 -0.000 0.000 0.321 72 C C -0.019 174.969 174.990 -0.003 0.000 1.202 72 C CA -0.233 58.796 59.018 0.018 0.000 1.398 72 C CB 1.131 28.888 27.740 0.029 0.000 2.047 72 C HN 0.889 nan 8.230 nan 0.000 0.465 73 S N 5.500 121.203 115.700 0.005 0.000 2.605 73 S HA 0.830 5.300 4.470 -0.000 0.000 0.308 73 S C -1.461 173.124 174.600 -0.025 0.000 1.113 73 S CA -0.426 57.752 58.200 -0.037 0.000 1.049 73 S CB 0.678 63.868 63.200 -0.016 0.000 1.001 73 S HN 0.685 nan 8.310 nan 0.000 0.480 74 L N 5.136 126.302 121.223 -0.096 0.000 2.356 74 L HA 0.591 4.931 4.340 -0.000 0.000 0.277 74 L C -0.311 176.471 176.870 -0.147 0.000 0.996 74 L CA -0.229 54.593 54.840 -0.030 0.000 0.822 74 L CB 1.580 43.643 42.059 0.007 0.000 1.256 74 L HN 0.779 nan 8.230 nan 0.000 0.413 75 H N -0.024 119.053 119.070 0.012 0.000 2.585 75 H HA 0.476 5.032 4.556 -0.000 0.000 0.338 75 H C 0.044 175.380 175.328 0.014 0.000 1.295 75 H CA -0.565 55.489 56.048 0.010 0.000 1.356 75 H CB 0.900 30.663 29.762 0.001 0.000 1.736 75 H HN 0.517 nan 8.280 nan 0.000 0.629 76 S N 0.774 116.564 115.700 0.150 0.000 2.558 76 S HA -0.071 4.399 4.470 -0.000 0.000 0.293 76 S C -0.055 174.587 174.600 0.071 0.000 1.292 76 S CA 0.442 58.692 58.200 0.083 0.000 1.063 76 S CB -0.322 62.919 63.200 0.068 0.000 0.831 76 S HN 0.777 nan 8.310 nan 0.000 0.499 77 D N 0.564 120.995 120.400 0.051 0.000 3.041 77 D HA -0.163 4.477 4.640 -0.000 0.000 0.220 77 D C -0.088 176.240 176.300 0.045 0.000 1.157 77 D CA 0.709 54.734 54.000 0.041 0.000 0.876 77 D CB -1.911 38.910 40.800 0.035 0.000 1.107 77 D HN 0.404 nan 8.370 nan 0.000 0.422 78 C N 0.677 120.012 119.300 0.057 0.000 2.335 78 C HA 0.710 5.170 4.460 -0.000 0.000 0.363 78 C C 0.827 175.850 174.990 0.056 0.000 1.198 78 C CA -0.198 58.857 59.018 0.061 0.000 2.279 78 C CB 1.689 29.479 27.740 0.082 0.000 2.334 78 C HN 0.476 nan 8.230 nan 0.000 0.559 79 S N 1.170 116.905 115.700 0.059 0.000 2.575 79 S HA 0.674 5.143 4.470 -0.000 0.000 0.278 79 S C -1.385 173.262 174.600 0.078 0.000 1.139 79 S CA -0.558 57.683 58.200 0.067 0.000 0.954 79 S CB 1.244 64.478 63.200 0.056 0.000 1.054 79 S HN 0.638 nan 8.310 nan 0.000 0.483 80 L N 2.876 124.156 121.223 0.095 0.000 2.325 80 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 80 L C -0.897 176.061 176.870 0.147 0.000 1.004 80 L CA -0.132 54.767 54.840 0.098 0.000 0.823 80 L CB 1.488 43.594 42.059 0.077 0.000 1.236 80 L HN 0.887 nan 8.230 nan 0.000 0.415 81 Q N 6.598 126.493 119.800 0.158 0.000 2.325 81 Q HA 0.581 4.921 4.340 -0.000 0.000 0.270 81 Q C -1.189 174.897 176.000 0.143 0.000 1.020 81 Q CA -0.412 55.544 55.803 0.256 0.000 0.785 81 Q CB 2.525 31.450 28.738 0.312 0.000 1.259 81 Q HN 0.602 nan 8.270 nan 0.000 0.452 82 I N 2.831 123.428 120.570 0.046 0.000 2.382 82 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 82 I C 0.004 176.082 176.117 -0.065 0.000 1.007 82 I CA -0.871 60.417 61.300 -0.021 0.000 1.142 82 I CB 1.233 39.194 38.000 -0.065 0.000 1.289 82 I HN 0.412 nan 8.210 nan 0.000 0.453 83 Q N 3.433 123.248 119.800 0.026 0.000 2.407 83 Q HA 0.473 4.813 4.340 -0.000 0.000 0.214 83 Q C 0.214 176.221 176.000 0.010 0.000 1.043 83 Q CA -0.437 55.397 55.803 0.051 0.000 0.983 83 Q CB 1.033 29.840 28.738 0.116 0.000 1.211 83 Q HN 0.732 nan 8.270 nan 0.000 0.564 84 A N 1.364 124.202 122.820 0.031 0.000 2.483 84 A HA 0.174 4.494 4.320 -0.000 0.000 0.238 84 A C 0.406 178.008 177.584 0.030 0.000 1.070 84 A CA 0.174 52.221 52.037 0.016 0.000 0.770 84 A CB 0.117 19.139 19.000 0.037 0.000 1.008 84 A HN 0.675 nan 8.150 nan 0.000 0.497 85 K N -0.777 119.633 120.400 0.017 0.000 3.573 85 K HA -0.116 4.204 4.320 -0.000 0.000 0.280 85 K C 0.278 176.900 176.600 0.037 0.000 1.257 85 K CA 1.550 57.857 56.287 0.033 0.000 0.990 85 K CB -2.740 29.793 32.500 0.055 0.000 1.297 85 K HN 0.800 nan 8.250 nan 0.000 0.488 86 T N 2.810 117.377 114.554 0.022 0.000 2.901 86 T HA 0.293 4.643 4.350 -0.000 0.000 0.301 86 T C 0.529 175.223 174.700 -0.010 0.000 1.012 86 T CA 0.681 62.791 62.100 0.015 0.000 1.135 86 T CB 0.959 69.825 68.868 -0.003 0.000 0.936 86 T HN 0.338 nan 8.240 nan 0.000 0.539 87 T N 1.555 116.098 114.554 -0.018 0.000 2.856 87 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 87 T C -0.541 174.121 174.700 -0.064 0.000 1.008 87 T CA -1.048 61.031 62.100 -0.035 0.000 0.997 87 T CB 1.085 69.932 68.868 -0.035 0.000 0.992 87 T HN 0.480 nan 8.240 nan 0.000 0.454 88 M N 1.864 121.441 119.600 -0.039 0.000 2.324 88 M HA 0.564 5.043 4.480 -0.000 0.000 0.288 88 M C 0.508 176.870 176.300 0.104 0.000 1.097 88 M CA -0.761 54.532 55.300 -0.013 0.000 0.928 88 M CB 2.650 35.214 32.600 -0.061 0.000 1.648 88 M HN 0.981 nan 8.290 nan 0.000 0.460 89 G N 1.335 110.240 108.800 0.176 0.000 2.630 89 G HA2 0.360 4.320 3.960 -0.000 0.000 0.223 89 G HA3 0.360 4.320 3.960 -0.000 0.000 0.223 89 G C -0.470 174.654 174.900 0.372 0.000 1.434 89 G CA -0.818 44.387 45.100 0.175 0.000 1.057 89 G HN 0.807 nan 8.290 nan 0.000 0.570 90 N N -0.162 118.814 118.700 0.459 0.000 2.458 90 N HA 0.438 5.178 4.740 -0.000 0.000 0.258 90 N C 0.246 175.471 175.510 -0.476 0.000 1.219 90 N CA 0.652 53.712 53.050 0.017 0.000 0.902 90 N CB 0.769 39.197 38.487 -0.099 0.000 1.076 90 N HN 0.778 nan 8.380 nan 0.000 0.455 91 G N 0.601 108.995 108.800 -0.677 0.000 2.340 91 G HA2 0.264 4.224 3.960 -0.000 0.000 0.299 91 G HA3 0.264 4.224 3.960 -0.000 0.000 0.299 91 G C -1.922 172.677 174.900 -0.501 0.000 1.291 91 G CA -0.625 43.750 45.100 -1.208 0.000 0.841 91 G HN 0.527 nan 8.290 nan 0.000 0.500 92 E N -0.888 119.135 120.200 -0.295 0.000 2.292 92 E HA 0.687 5.036 4.350 -0.000 0.000 0.272 92 E C -1.344 175.322 176.600 0.109 0.000 0.881 92 E CA -0.735 55.644 56.400 -0.036 0.000 0.754 92 E CB 2.140 31.807 29.700 -0.056 0.000 1.201 92 E HN 0.441 nan 8.360 nan 0.000 0.425 93 I N 2.845 123.480 120.570 0.107 0.000 2.499 93 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 93 I C -0.928 175.233 176.117 0.073 0.000 1.048 93 I CA -0.550 60.814 61.300 0.107 0.000 1.062 93 I CB 2.455 40.527 38.000 0.119 0.000 1.238 93 I HN 0.437 nan 8.210 nan 0.000 0.426 94 T N 6.875 121.470 114.554 0.067 0.000 2.848 94 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 94 T C -0.438 174.309 174.700 0.079 0.000 0.995 94 T CA -0.377 61.769 62.100 0.077 0.000 0.970 94 T CB 1.441 70.349 68.868 0.067 0.000 0.976 94 T HN 0.262 nan 8.240 nan 0.000 0.441 95 I N 2.372 123.011 120.570 0.115 0.000 2.498 95 I HA 0.814 4.984 4.170 -0.000 0.000 0.290 95 I C 0.015 176.223 176.117 0.152 0.000 1.032 95 I CA -0.939 60.422 61.300 0.102 0.000 1.073 95 I CB 1.756 39.809 38.000 0.088 0.000 1.251 95 I HN 0.755 nan 8.210 nan 0.000 0.426 96 A N 3.764 126.611 122.820 0.044 0.000 2.535 96 A HA 0.688 5.008 4.320 -0.000 0.000 0.296 96 A C -0.256 177.308 177.584 -0.032 0.000 1.248 96 A CA -0.503 51.507 52.037 -0.044 0.000 0.686 96 A CB 1.059 19.883 19.000 -0.293 0.000 1.315 96 A HN 0.783 nan 8.150 nan 0.000 0.460 97 E N -0.032 120.133 120.200 -0.058 0.000 2.476 97 E HA -0.216 4.134 4.350 -0.000 0.000 0.251 97 E C -0.568 176.040 176.600 0.014 0.000 1.130 97 E CA 0.819 57.209 56.400 -0.017 0.000 0.736 97 E CB -1.649 28.047 29.700 -0.008 0.000 1.298 97 E HN 0.639 nan 8.360 nan 0.000 0.400 98 K N -2.771 117.643 120.400 0.024 0.000 3.069 98 K HA -0.234 4.086 4.320 -0.000 0.000 0.267 98 K C 0.490 177.108 176.600 0.029 0.000 1.082 98 K CA 0.835 57.141 56.287 0.032 0.000 0.782 98 K CB -1.655 30.860 32.500 0.025 0.000 1.230 98 K HN 0.463 nan 8.250 nan 0.000 0.488 99 G N 1.009 109.828 108.800 0.032 0.000 2.671 99 G HA2 0.640 4.600 3.960 -0.000 0.000 0.275 99 G HA3 0.640 4.600 3.960 -0.000 0.000 0.275 99 G C -0.579 174.343 174.900 0.038 0.000 1.368 99 G CA -0.463 44.655 45.100 0.031 0.000 1.044 99 G HN 0.195 nan 8.290 nan 0.000 0.543 100 K N -1.741 118.681 120.400 0.037 0.000 2.536 100 K HA 0.699 5.018 4.320 -0.000 0.000 0.269 100 K C -1.574 175.053 176.600 0.045 0.000 0.965 100 K CA -0.862 55.451 56.287 0.044 0.000 0.860 100 K CB 2.194 34.719 32.500 0.042 0.000 1.423 100 K HN 0.344 nan 8.250 nan 0.000 0.438 101 I N 1.958 122.559 120.570 0.052 0.000 2.498 101 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 101 I C -0.884 175.267 176.117 0.058 0.000 1.032 101 I CA -0.850 60.480 61.300 0.049 0.000 1.073 101 I CB 2.324 40.351 38.000 0.046 0.000 1.251 101 I HN 0.903 nan 8.210 nan 0.000 0.426 102 S N 6.620 122.353 115.700 0.056 0.000 2.538 102 S HA 0.756 5.226 4.470 -0.000 0.000 0.288 102 S C -0.900 173.733 174.600 0.056 0.000 1.108 102 S CA -0.740 57.502 58.200 0.069 0.000 0.971 102 S CB 1.971 65.218 63.200 0.077 0.000 1.041 102 S HN 0.474 nan 8.310 nan 0.000 0.483 103 I N 2.660 123.262 120.570 0.054 0.000 2.436 103 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 103 I C 1.086 177.239 176.117 0.060 0.000 1.010 103 I CA -0.838 60.484 61.300 0.036 0.000 1.098 103 I CB 1.772 39.767 38.000 -0.007 0.000 1.266 103 I HN 0.931 nan 8.210 nan 0.000 0.434 104 G N 5.434 114.280 108.800 0.076 0.000 2.529 104 G HA2 0.189 4.149 3.960 -0.000 0.000 0.277 104 G HA3 0.189 4.149 3.960 -0.000 0.000 0.277 104 G C -0.266 174.695 174.900 0.102 0.000 1.383 104 G CA -0.596 44.563 45.100 0.099 0.000 1.050 104 G HN 0.696 nan 8.290 nan 0.000 0.526 105 K N -0.798 119.673 120.400 0.119 0.000 2.174 105 K HA 0.344 4.664 4.320 -0.000 0.000 0.275 105 K C -0.429 176.267 176.600 0.160 0.000 1.015 105 K CA 0.179 56.535 56.287 0.115 0.000 0.933 105 K CB 1.340 33.900 32.500 0.100 0.000 1.025 105 K HN 0.433 nan 8.250 nan 0.000 0.463 106 D N 0.573 121.057 120.400 0.139 0.000 2.800 106 D HA -0.157 4.483 4.640 -0.000 0.000 0.232 106 D C -0.940 175.510 176.300 0.249 0.000 1.137 106 D CA 0.406 54.515 54.000 0.182 0.000 0.718 106 D CB -1.352 39.580 40.800 0.220 0.000 1.084 106 D HN 0.641 nan 8.370 nan 0.000 0.432 107 C N 0.393 119.801 119.300 0.181 0.000 2.500 107 C HA 0.662 5.122 4.460 -0.000 0.000 0.367 107 C C 0.971 176.018 174.990 0.095 0.000 1.283 107 C CA -0.586 58.534 59.018 0.170 0.000 2.456 107 C CB 0.878 28.656 27.740 0.064 0.000 2.457 107 C HN 0.579 nan 8.230 nan 0.000 0.632 108 M N 2.623 122.201 119.600 -0.037 0.000 2.060 108 M HA 0.464 4.944 4.480 -0.000 0.000 0.275 108 M C -1.868 174.334 176.300 -0.163 0.000 0.919 108 M CA -0.363 54.830 55.300 -0.178 0.000 0.970 108 M CB 0.348 32.682 32.600 -0.442 0.000 1.670 108 M HN 0.465 nan 8.290 nan 0.000 0.440 109 L N 4.108 125.251 121.223 -0.133 0.000 2.265 109 L HA 0.692 5.031 4.340 -0.000 0.000 0.289 109 L C 0.312 177.180 176.870 -0.003 0.000 1.033 109 L CA 0.010 54.783 54.840 -0.112 0.000 0.814 109 L CB 1.377 43.216 42.059 -0.367 0.000 1.203 109 L HN 0.732 nan 8.230 nan 0.000 0.423 110 A N 2.748 125.603 122.820 0.058 0.000 2.313 110 A HA 0.354 4.674 4.320 -0.000 0.000 0.261 110 A C 0.086 177.732 177.584 0.103 0.000 1.090 110 A CA -0.447 51.599 52.037 0.016 0.000 0.807 110 A CB -0.006 19.032 19.000 0.063 0.000 1.055 110 A HN 0.653 nan 8.150 nan 0.000 0.492 111 H N -0.423 118.698 119.070 0.085 0.000 3.092 111 H HA 0.194 4.749 4.556 -0.000 0.000 0.332 111 H C 1.485 176.776 175.328 -0.062 0.000 1.029 111 H CA 1.807 57.855 56.048 0.000 0.000 1.376 111 H CB 0.243 29.989 29.762 -0.027 0.000 1.329 111 H HN 1.380 nan 8.280 nan 0.000 0.598 112 G N 2.250 111.021 108.800 -0.049 0.000 2.179 112 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 112 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 112 G C -0.020 174.787 174.900 -0.155 0.000 0.990 112 G CA 0.041 45.061 45.100 -0.133 0.000 0.646 112 G HN 0.785 nan 8.290 nan 0.000 0.517 113 Y N 0.560 120.841 120.300 -0.033 0.000 2.480 113 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 113 Y C 0.296 176.172 175.900 -0.039 0.000 1.220 113 Y CA -0.693 57.378 58.100 -0.048 0.000 1.430 113 Y CB 0.786 39.222 38.460 -0.039 0.000 1.311 113 Y HN 0.207 nan 8.280 nan 0.000 0.575 114 E N 4.379 124.638 120.200 0.098 0.000 2.244 114 E HA 0.524 4.874 4.350 -0.000 0.000 0.260 114 E C -1.306 175.345 176.600 0.085 0.000 0.884 114 E CA -0.575 55.859 56.400 0.057 0.000 0.777 114 E CB 1.906 31.599 29.700 -0.012 0.000 1.197 114 E HN 0.660 nan 8.360 nan 0.000 0.416 115 I N 3.725 124.363 120.570 0.114 0.000 2.466 115 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 115 I C -0.417 175.731 176.117 0.051 0.000 1.026 115 I CA -0.807 60.537 61.300 0.074 0.000 1.078 115 I CB 1.538 39.587 38.000 0.082 0.000 1.249 115 I HN 0.416 nan 8.210 nan 0.000 0.429 116 R N 3.647 124.163 120.500 0.026 0.000 2.663 116 R HA 0.369 4.709 4.340 -0.000 0.000 0.267 116 R C -0.889 175.419 176.300 0.014 0.000 1.038 116 R CA -0.878 55.236 56.100 0.023 0.000 0.886 116 R CB 0.997 31.306 30.300 0.015 0.000 1.249 116 R HN 0.599 nan 8.270 nan 0.000 0.463 117 N N 0.539 119.249 118.700 0.018 0.000 2.230 117 N HA 0.014 4.753 4.740 -0.000 0.000 0.202 117 N C -0.773 174.741 175.510 0.006 0.000 1.119 117 N CA -0.055 53.005 53.050 0.016 0.000 0.851 117 N CB 1.092 39.593 38.487 0.024 0.000 0.990 117 N HN 0.622 nan 8.380 nan 0.000 0.497 118 T N -1.066 113.483 114.554 -0.007 0.000 2.853 118 T HA 0.251 4.601 4.350 -0.000 0.000 0.311 118 T C -0.990 173.689 174.700 -0.035 0.000 1.307 118 T CA -0.481 61.600 62.100 -0.032 0.000 1.019 118 T CB 1.533 70.362 68.868 -0.065 0.000 1.264 118 T HN -0.166 nan 8.240 nan 0.000 0.497 119 D N 2.362 122.735 120.400 -0.046 0.000 2.354 119 D HA 0.131 4.770 4.640 -0.000 0.000 0.209 119 D C 1.322 177.585 176.300 -0.061 0.000 1.015 119 D CA 0.245 54.231 54.000 -0.023 0.000 0.867 119 D CB 0.218 41.015 40.800 -0.004 0.000 0.933 119 D HN 0.507 nan 8.370 nan 0.000 0.520 120 M N -0.317 119.174 119.600 -0.181 0.000 2.949 120 M HA -0.211 4.269 4.480 -0.000 0.000 0.194 120 M C -0.612 175.207 176.300 -0.802 0.000 0.618 120 M CA 1.369 56.416 55.300 -0.423 0.000 0.742 120 M CB -1.604 30.766 32.600 -0.383 0.000 2.662 120 M HN 0.223 nan 8.290 nan 0.000 0.291 121 H N -1.057 117.967 119.070 -0.077 0.000 2.930 121 H HA 0.585 5.141 4.556 -0.000 0.000 0.371 121 H C -2.409 172.834 175.328 -0.140 0.000 1.169 121 H CA -1.317 54.681 56.048 -0.084 0.000 1.157 121 H CB 2.014 31.745 29.762 -0.050 0.000 1.789 121 H HN -0.008 nan 8.280 nan 0.000 0.547 122 P HA 0.368 nan 4.420 nan 0.000 0.282 122 P C -0.353 176.725 177.300 -0.369 0.000 1.249 122 P CA -0.362 62.533 63.100 -0.342 0.000 0.806 122 P CB 1.489 32.872 31.700 -0.529 0.000 0.984 123 I N 2.949 123.263 120.570 -0.426 0.000 2.436 123 I HA 0.321 4.490 4.170 -0.000 0.000 0.289 123 I C -0.366 175.519 176.117 -0.387 0.000 1.010 123 I CA -0.896 60.233 61.300 -0.286 0.000 1.098 123 I CB 1.211 39.138 38.000 -0.121 0.000 1.266 123 I HN 0.279 nan 8.210 nan 0.000 0.434 124 Y N 3.241 123.529 120.300 -0.021 0.000 2.457 124 Y HA 0.391 4.941 4.550 -0.000 0.000 0.333 124 Y C 0.688 176.583 175.900 -0.008 0.000 1.119 124 Y CA -0.793 57.297 58.100 -0.016 0.000 1.143 124 Y CB 1.712 40.165 38.460 -0.012 0.000 1.230 124 Y HN 0.429 nan 8.280 nan 0.000 0.469 125 S N 1.782 117.578 115.700 0.161 0.000 2.528 125 S HA 0.121 4.591 4.470 -0.000 0.000 0.277 125 S C 0.779 175.430 174.600 0.085 0.000 1.297 125 S CA -0.584 57.672 58.200 0.093 0.000 1.052 125 S CB 0.294 63.533 63.200 0.065 0.000 0.917 125 S HN 0.664 nan 8.310 nan 0.000 0.492 126 L N 4.766 126.023 121.223 0.057 0.000 2.275 126 L HA 0.103 4.443 4.340 -0.000 0.000 0.215 126 L C 2.369 179.252 176.870 0.022 0.000 1.119 126 L CA 1.551 56.410 54.840 0.032 0.000 0.790 126 L CB -0.927 41.146 42.059 0.022 0.000 0.919 126 L HN 0.870 nan 8.230 nan 0.000 0.443 127 E N -0.071 120.145 120.200 0.026 0.000 2.112 127 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 127 E C 0.942 177.554 176.600 0.019 0.000 0.979 127 E CA 1.199 57.610 56.400 0.019 0.000 0.814 127 E CB 0.238 29.949 29.700 0.017 0.000 0.762 127 E HN 0.633 nan 8.360 nan 0.000 0.460 128 N N -1.921 116.797 118.700 0.029 0.000 2.118 128 N HA 0.097 4.837 4.740 -0.000 0.000 0.226 128 N C 0.857 176.388 175.510 0.035 0.000 1.305 128 N CA 0.669 53.736 53.050 0.028 0.000 0.890 128 N CB 0.692 39.197 38.487 0.031 0.000 1.118 128 N HN 0.163 nan 8.380 nan 0.000 0.511 129 G N 0.117 108.942 108.800 0.042 0.000 2.168 129 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.263 129 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.263 129 G C -0.453 174.512 174.900 0.108 0.000 0.977 129 G CA 0.420 45.538 45.100 0.031 0.000 0.659 129 G HN 0.433 nan 8.290 nan 0.000 0.533 130 E N 0.213 120.497 120.200 0.139 0.000 2.343 130 E HA 0.288 4.637 4.350 -0.000 0.000 0.269 130 E C 0.764 177.506 176.600 0.236 0.000 1.047 130 E CA -0.709 55.799 56.400 0.180 0.000 0.874 130 E CB 1.120 30.891 29.700 0.118 0.000 1.033 130 E HN 0.484 nan 8.360 nan 0.000 0.409 131 R N 2.605 123.230 120.500 0.207 0.000 2.491 131 R HA 0.083 4.423 4.340 -0.000 0.000 0.283 131 R C 0.938 177.197 176.300 -0.067 0.000 1.072 131 R CA 0.127 56.165 56.100 -0.104 0.000 1.048 131 R CB 0.140 30.230 30.300 -0.351 0.000 0.983 131 R HN 0.644 nan 8.270 nan 0.000 0.450 132 I N 0.860 121.361 120.570 -0.116 0.000 4.154 132 I HA 0.231 4.400 4.170 -0.000 0.000 0.334 132 I C -0.053 176.039 176.117 -0.041 0.000 1.371 132 I CA -0.553 60.732 61.300 -0.024 0.000 1.110 132 I CB 0.360 38.356 38.000 -0.007 0.000 1.085 132 I HN 0.464 nan 8.210 nan 0.000 0.398 133 N N 0.510 119.128 118.700 -0.137 0.000 2.598 133 N HA 0.119 4.859 4.740 -0.000 0.000 0.309 133 N C -0.358 175.087 175.510 -0.108 0.000 1.645 133 N CA -0.423 52.572 53.050 -0.092 0.000 0.936 133 N CB -0.438 37.992 38.487 -0.096 0.000 1.323 133 N HN 0.255 nan 8.380 nan 0.000 0.497 134 H N 0.364 119.405 119.070 -0.048 0.000 2.948 134 H HA 0.109 4.665 4.556 -0.000 0.000 0.351 134 H C 1.045 176.355 175.328 -0.030 0.000 1.079 134 H CA 0.946 56.969 56.048 -0.042 0.000 1.407 134 H CB 0.834 30.580 29.762 -0.028 0.000 1.373 134 H HN 0.409 nan 8.280 nan 0.000 0.605 135 G N 2.132 110.988 108.800 0.093 0.000 2.491 135 G HA2 0.201 4.161 3.960 -0.000 0.000 0.242 135 G HA3 0.201 4.161 3.960 -0.000 0.000 0.242 135 G C -0.239 174.693 174.900 0.053 0.000 1.266 135 G CA -0.396 44.731 45.100 0.046 0.000 0.844 135 G HN 0.405 nan 8.290 nan 0.000 0.571 136 K N 1.273 121.695 120.400 0.037 0.000 2.502 136 K HA 0.249 4.569 4.320 -0.000 0.000 0.257 136 K C -1.244 175.373 176.600 0.028 0.000 0.938 136 K CA -0.952 55.355 56.287 0.032 0.000 0.819 136 K CB 2.216 34.736 32.500 0.033 0.000 1.333 136 K HN 0.445 nan 8.250 nan 0.000 0.434 137 D N 0.821 121.236 120.400 0.026 0.000 2.423 137 D HA 0.114 4.754 4.640 -0.000 0.000 0.238 137 D C -0.098 176.220 176.300 0.031 0.000 1.142 137 D CA 0.026 54.043 54.000 0.028 0.000 0.884 137 D CB 0.605 41.422 40.800 0.027 0.000 1.199 137 D HN 0.008 nan 8.370 nan 0.000 0.438 138 V N 2.474 122.407 119.914 0.033 0.000 2.459 138 V HA 0.365 4.484 4.120 -0.000 0.000 0.295 138 V C -0.055 176.063 176.094 0.039 0.000 1.029 138 V CA -0.734 61.587 62.300 0.034 0.000 0.874 138 V CB 1.330 33.171 31.823 0.030 0.000 0.985 138 V HN 0.305 nan 8.190 nan 0.000 0.438 139 I N 6.090 126.686 120.570 0.043 0.000 2.411 139 I HA 0.465 4.634 4.170 -0.000 0.000 0.284 139 I C -0.273 175.876 176.117 0.053 0.000 1.012 139 I CA 0.046 61.376 61.300 0.049 0.000 1.119 139 I CB 1.499 39.529 38.000 0.050 0.000 1.261 139 I HN 0.400 nan 8.210 nan 0.000 0.448 140 I N 5.474 126.073 120.570 0.049 0.000 2.339 140 I HA 0.483 4.652 4.170 -0.000 0.000 0.290 140 I C 1.075 177.233 176.117 0.068 0.000 0.994 140 I CA -0.380 60.949 61.300 0.049 0.000 1.191 140 I CB 1.365 39.378 38.000 0.022 0.000 1.343 140 I HN 0.679 nan 8.210 nan 0.000 0.458 141 G N 5.160 114.011 108.800 0.084 0.000 2.611 141 G HA2 0.103 4.063 3.960 -0.000 0.000 0.273 141 G HA3 0.103 4.063 3.960 -0.000 0.000 0.273 141 G C 0.020 175.001 174.900 0.134 0.000 1.305 141 G CA -0.583 44.581 45.100 0.106 0.000 1.010 141 G HN 0.601 nan 8.290 nan 0.000 0.509 142 N N -0.285 118.514 118.700 0.164 0.000 2.513 142 N HA 0.127 4.867 4.740 -0.000 0.000 0.268 142 N C 0.272 175.963 175.510 0.301 0.000 1.180 142 N CA 0.264 53.445 53.050 0.218 0.000 0.948 142 N CB 0.488 39.113 38.487 0.230 0.000 1.083 142 N HN 0.776 nan 8.380 nan 0.000 0.455 143 H N -1.072 118.110 119.070 0.186 0.000 2.819 143 H HA -0.148 4.408 4.556 -0.000 0.000 0.323 143 H C -1.486 174.122 175.328 0.468 0.000 1.243 143 H CA 0.154 56.313 56.048 0.185 0.000 1.163 143 H CB -1.367 28.255 29.762 -0.233 0.000 1.493 143 H HN 0.201 nan 8.280 nan 0.000 0.434 144 V N 1.824 121.952 119.914 0.355 0.000 2.435 144 V HA 0.226 4.346 4.120 -0.000 0.000 0.290 144 V C -0.002 176.093 176.094 0.001 0.000 1.030 144 V CA -0.244 62.186 62.300 0.217 0.000 0.881 144 V CB 1.264 33.139 31.823 0.087 0.000 0.983 144 V HN 0.533 nan 8.190 nan 0.000 0.445 145 W N 7.176 128.084 121.300 -0.653 0.000 2.294 145 W HA 0.600 5.259 4.660 -0.001 0.000 0.314 145 W C -1.218 174.977 176.519 -0.540 0.000 1.044 145 W CA -1.701 55.048 57.345 -0.993 0.000 1.284 145 W CB 0.851 29.186 29.460 -1.874 0.000 1.231 145 W HN 0.383 nan 8.180 nan 0.000 0.419 146 L N 7.656 128.826 121.223 -0.088 0.000 2.257 146 L HA 0.461 4.801 4.340 -0.000 0.000 0.290 146 L C 1.338 178.094 176.870 -0.191 0.000 1.044 146 L CA -0.688 54.038 54.840 -0.191 0.000 0.810 146 L CB 0.426 42.424 42.059 -0.101 0.000 1.193 146 L HN 0.593 nan 8.230 nan 0.000 0.425 147 G N 3.311 111.839 108.800 -0.453 0.000 2.647 147 G HA2 0.129 4.089 3.960 -0.000 0.000 0.271 147 G HA3 0.129 4.089 3.960 -0.000 0.000 0.271 147 G C 0.196 175.017 174.900 -0.132 0.000 1.300 147 G CA -0.659 44.250 45.100 -0.318 0.000 0.997 147 G HN 0.487 nan 8.290 nan 0.000 0.533 148 R N -0.037 120.410 120.500 -0.087 0.000 2.640 148 R HA -0.024 4.315 4.340 -0.000 0.000 0.270 148 R C 0.363 176.495 176.300 -0.280 0.000 1.024 148 R CA 0.331 56.369 56.100 -0.104 0.000 1.085 148 R CB -0.315 29.952 30.300 -0.055 0.000 0.963 148 R HN 0.689 nan 8.270 nan 0.000 0.426 149 N N -0.823 117.722 118.700 -0.258 0.000 2.714 149 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 149 N C -0.988 174.365 175.510 -0.261 0.000 1.024 149 N CA 0.472 53.316 53.050 -0.342 0.000 0.726 149 N CB -0.863 37.220 38.487 -0.674 0.000 0.908 149 N HN 0.222 nan 8.380 nan 0.000 0.542 150 V N 0.062 119.898 119.914 -0.131 0.000 2.539 150 V HA 0.470 4.590 4.120 -0.000 0.000 0.292 150 V C 0.790 176.860 176.094 -0.041 0.000 1.045 150 V CA -0.187 62.061 62.300 -0.087 0.000 0.945 150 V CB 1.997 33.770 31.823 -0.084 0.000 0.993 150 V HN 0.245 nan 8.190 nan 0.000 0.464 151 T N 6.042 120.563 114.554 -0.055 0.000 2.786 151 T HA 0.555 4.904 4.350 -0.000 0.000 0.283 151 T C -0.553 174.104 174.700 -0.071 0.000 0.992 151 T CA -0.257 61.809 62.100 -0.057 0.000 0.954 151 T CB 0.727 69.544 68.868 -0.086 0.000 0.934 151 T HN 0.271 nan 8.240 nan 0.000 0.440 152 I N 4.962 125.506 120.570 -0.043 0.000 2.355 152 I HA 0.422 4.591 4.170 -0.000 0.000 0.288 152 I C 0.091 176.177 176.117 -0.052 0.000 0.999 152 I CA -0.586 60.690 61.300 -0.041 0.000 1.163 152 I CB 0.884 38.878 38.000 -0.009 0.000 1.316 152 I HN 0.491 nan 8.210 nan 0.000 0.454 153 L N 5.156 126.325 121.223 -0.091 0.000 2.578 153 L HA 0.491 4.831 4.340 -0.000 0.000 0.259 153 L C 0.749 177.604 176.870 -0.025 0.000 1.082 153 L CA -1.169 53.618 54.840 -0.089 0.000 0.843 153 L CB 0.760 42.700 42.059 -0.200 0.000 1.535 153 L HN 0.522 nan 8.230 nan 0.000 0.510 154 K N 0.011 120.409 120.400 -0.002 0.000 2.436 154 K HA 0.248 4.568 4.320 -0.000 0.000 0.275 154 K C 0.690 177.310 176.600 0.033 0.000 0.999 154 K CA 0.360 56.659 56.287 0.020 0.000 0.980 154 K CB 0.195 32.711 32.500 0.027 0.000 0.919 154 K HN 0.768 nan 8.250 nan 0.000 0.484 155 G N 1.030 109.849 108.800 0.032 0.000 2.179 155 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 155 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 155 G C 0.018 174.938 174.900 0.034 0.000 0.977 155 G CA 0.078 45.198 45.100 0.033 0.000 0.641 155 G HN 0.517 nan 8.290 nan 0.000 0.533 156 V N 0.916 120.852 119.914 0.038 0.000 2.530 156 V HA 0.431 4.551 4.120 -0.000 0.000 0.282 156 V C 0.779 176.908 176.094 0.058 0.000 1.048 156 V CA -0.166 62.164 62.300 0.050 0.000 0.997 156 V CB 1.269 33.125 31.823 0.056 0.000 0.987 156 V HN 0.419 nan 8.190 nan 0.000 0.477 157 C N 6.748 126.091 119.300 0.072 0.000 2.319 157 C HA 0.591 5.051 4.460 -0.000 0.000 0.323 157 C C 0.097 175.160 174.990 0.121 0.000 1.277 157 C CA -0.840 58.226 59.018 0.080 0.000 1.517 157 C CB 0.171 27.950 27.740 0.066 0.000 2.206 157 C HN 0.698 nan 8.230 nan 0.000 0.486 158 I N 5.619 126.253 120.570 0.107 0.000 2.321 158 I HA 0.307 4.476 4.170 -0.000 0.000 0.291 158 I C -2.032 174.145 176.117 0.101 0.000 0.998 158 I CA -1.647 59.721 61.300 0.112 0.000 1.227 158 I CB 1.296 39.337 38.000 0.069 0.000 1.368 158 I HN 0.341 nan 8.210 nan 0.000 0.466 159 P HA 0.053 nan 4.420 nan 0.000 0.272 159 P C -0.816 176.548 177.300 0.106 0.000 1.254 159 P CA -0.377 62.785 63.100 0.103 0.000 0.795 159 P CB 0.362 32.125 31.700 0.104 0.000 1.022 160 N N 1.270 120.042 118.700 0.120 0.000 2.453 160 N HA 0.017 4.757 4.740 -0.000 0.000 0.253 160 N C 0.239 175.829 175.510 0.133 0.000 1.252 160 N CA 0.315 53.456 53.050 0.152 0.000 0.917 160 N CB -0.801 37.797 38.487 0.185 0.000 1.117 160 N HN 0.479 nan 8.380 nan 0.000 0.442 161 N N -0.260 118.524 118.700 0.139 0.000 2.648 161 N HA -0.183 4.557 4.740 -0.000 0.000 0.265 161 N C -1.966 173.645 175.510 0.168 0.000 1.100 161 N CA 0.347 53.451 53.050 0.089 0.000 0.715 161 N CB -0.834 37.563 38.487 -0.149 0.000 0.881 161 N HN 0.258 nan 8.380 nan 0.000 0.548 162 V N 1.466 121.518 119.914 0.229 0.000 2.841 162 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 162 V C -0.040 176.066 176.094 0.021 0.000 1.090 162 V CA -0.879 61.477 62.300 0.093 0.000 0.930 162 V CB 2.369 34.191 31.823 -0.001 0.000 1.014 162 V HN 0.119 nan 8.190 nan 0.000 0.425 163 V N 4.339 124.189 119.914 -0.106 0.000 2.417 163 V HA 0.511 4.630 4.120 -0.000 0.000 0.291 163 V C -0.318 175.551 176.094 -0.375 0.000 1.024 163 V CA -0.653 61.440 62.300 -0.345 0.000 0.861 163 V CB 1.824 33.422 31.823 -0.374 0.000 0.985 163 V HN 0.582 nan 8.190 nan 0.000 0.436 164 V N 3.936 123.586 119.914 -0.440 0.000 2.370 164 V HA 0.572 4.692 4.120 -0.000 0.000 0.283 164 V C 0.995 176.835 176.094 -0.424 0.000 1.023 164 V CA -0.399 61.685 62.300 -0.360 0.000 0.857 164 V CB 1.421 33.088 31.823 -0.260 0.000 0.985 164 V HN 0.990 nan 8.190 nan 0.000 0.443 165 G N 2.867 111.466 108.800 -0.334 0.000 2.554 165 G HA2 0.223 4.183 3.960 -0.000 0.000 0.238 165 G HA3 0.223 4.183 3.960 -0.000 0.000 0.238 165 G C 0.435 175.213 174.900 -0.204 0.000 1.259 165 G CA 0.037 44.961 45.100 -0.293 0.000 0.843 165 G HN 0.814 nan 8.290 nan 0.000 0.582 166 S N 0.887 116.491 115.700 -0.160 0.000 2.642 166 S HA -0.069 4.401 4.470 -0.000 0.000 0.308 166 S C 1.106 175.771 174.600 0.109 0.000 1.255 166 S CA 0.554 58.743 58.200 -0.019 0.000 1.057 166 S CB -0.335 62.922 63.200 0.095 0.000 0.785 166 S HN 0.857 nan 8.310 nan 0.000 0.500 167 H N 0.654 119.680 119.070 -0.074 0.000 3.047 167 H HA -0.133 4.423 4.556 -0.000 0.000 0.263 167 H C 0.198 175.498 175.328 -0.048 0.000 1.168 167 H CA 1.030 57.049 56.048 -0.049 0.000 1.152 167 H CB -2.584 27.155 29.762 -0.037 0.000 1.278 167 H HN 0.615 nan 8.280 nan 0.000 0.339 168 T N 1.465 116.022 114.554 0.004 0.000 2.907 168 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 168 T C 0.856 175.546 174.700 -0.017 0.000 1.017 168 T CA -0.381 61.715 62.100 -0.006 0.000 1.118 168 T CB 2.318 71.157 68.868 -0.048 0.000 0.948 168 T HN 0.048 nan 8.240 nan 0.000 0.531 169 V N 4.041 123.956 119.914 0.002 0.000 2.417 169 V HA 0.392 4.511 4.120 -0.000 0.000 0.291 169 V C -0.513 175.567 176.094 -0.023 0.000 1.024 169 V CA -0.856 61.415 62.300 -0.048 0.000 0.861 169 V CB 1.422 33.201 31.823 -0.073 0.000 0.985 169 V HN 0.589 nan 8.190 nan 0.000 0.436 170 L N 4.737 125.925 121.223 -0.058 0.000 2.282 170 L HA 0.463 4.803 4.340 -0.000 0.000 0.288 170 L C -0.034 176.795 176.870 -0.069 0.000 1.033 170 L CA 0.306 55.169 54.840 0.037 0.000 0.807 170 L CB 1.177 43.300 42.059 0.106 0.000 1.209 170 L HN 0.595 nan 8.230 nan 0.000 0.423 171 Y N 1.087 121.414 120.300 0.045 0.000 2.483 171 Y HA 0.328 4.877 4.550 -0.000 0.000 0.258 171 Y C 0.477 176.366 175.900 -0.018 0.000 1.083 171 Y CA -0.108 57.998 58.100 0.011 0.000 1.283 171 Y CB 0.723 39.183 38.460 -0.000 0.000 1.178 171 Y HN 0.399 nan 8.280 nan 0.000 0.515 172 K N -0.542 119.916 120.400 0.097 0.000 2.385 172 K HA 0.499 4.819 4.320 -0.000 0.000 0.248 172 K C -0.396 176.129 176.600 -0.125 0.000 0.955 172 K CA -0.734 55.522 56.287 -0.051 0.000 0.816 172 K CB 2.186 34.587 32.500 -0.165 0.000 1.250 172 K HN -0.241 nan 8.250 nan 0.000 0.434 173 S N 0.942 116.572 115.700 -0.116 0.000 2.593 173 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 173 S C -0.652 173.809 174.600 -0.232 0.000 1.334 173 S CA -0.212 57.952 58.200 -0.060 0.000 1.015 173 S CB 0.149 63.342 63.200 -0.011 0.000 0.912 173 S HN 0.282 nan 8.310 nan 0.000 0.541 174 F N 0.305 120.270 119.950 0.025 0.000 2.577 174 F HA 0.447 4.974 4.527 -0.000 0.000 0.318 174 F C 1.109 176.925 175.800 0.027 0.000 1.065 174 F CA -0.711 57.303 58.000 0.024 0.000 0.929 174 F CB 1.889 40.901 39.000 0.020 0.000 1.237 174 F HN 0.469 nan 8.300 nan 0.000 0.468 175 K N -0.198 120.332 120.400 0.216 0.000 2.391 175 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 175 K C -0.309 176.365 176.600 0.123 0.000 1.087 175 K CA 0.086 56.452 56.287 0.131 0.000 1.012 175 K CB 0.565 33.115 32.500 0.083 0.000 0.925 175 K HN 0.389 nan 8.250 nan 0.000 0.547 176 E N 2.928 123.214 120.200 0.143 0.000 2.194 176 E HA 0.159 4.509 4.350 -0.000 0.000 0.284 176 E C -2.356 174.292 176.600 0.081 0.000 1.035 176 E CA -2.045 54.415 56.400 0.101 0.000 0.836 176 E CB 1.131 30.890 29.700 0.097 0.000 1.070 176 E HN 0.092 nan 8.360 nan 0.000 0.401 177 P HA 0.218 nan 4.420 nan 0.000 0.281 177 P C -0.469 176.868 177.300 0.062 0.000 1.281 177 P CA -0.470 62.675 63.100 0.074 0.000 0.811 177 P CB 0.651 32.405 31.700 0.091 0.000 1.154 178 N N -2.942 115.796 118.700 0.063 0.000 2.783 178 N HA -0.122 4.618 4.740 -0.000 0.000 0.247 178 N C -0.066 175.469 175.510 0.043 0.000 1.089 178 N CA 0.889 53.974 53.050 0.058 0.000 0.690 178 N CB -2.464 36.061 38.487 0.064 0.000 0.991 178 N HN 0.749 nan 8.380 nan 0.000 0.552 179 C N -3.414 115.899 119.300 0.022 0.000 3.080 179 C HA 0.848 5.307 4.460 -0.000 0.000 0.307 179 C C 0.355 175.309 174.990 -0.060 0.000 1.311 179 C CA -0.939 58.068 59.018 -0.019 0.000 1.533 179 C CB 1.885 29.601 27.740 -0.040 0.000 1.970 179 C HN 0.061 nan 8.230 nan 0.000 0.467 180 V N 2.096 121.956 119.914 -0.089 0.000 2.427 180 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 180 V C -0.032 175.941 176.094 -0.201 0.000 1.034 180 V CA -0.209 62.001 62.300 -0.150 0.000 0.893 180 V CB 1.328 33.072 31.823 -0.132 0.000 0.982 180 V HN 0.794 nan 8.190 nan 0.000 0.452 181 I N 3.793 124.199 120.570 -0.273 0.000 2.433 181 I HA 0.860 5.030 4.170 -0.000 0.000 0.292 181 I C 0.117 176.096 176.117 -0.231 0.000 1.001 181 I CA -0.306 60.796 61.300 -0.330 0.000 1.119 181 I CB 1.881 39.535 38.000 -0.578 0.000 1.289 181 I HN 0.800 nan 8.210 nan 0.000 0.438 182 A N 4.036 126.768 122.820 -0.147 0.000 2.536 182 A HA 0.921 5.241 4.320 -0.000 0.000 0.293 182 A C -0.350 177.218 177.584 -0.026 0.000 1.119 182 A CA -0.096 51.887 52.037 -0.090 0.000 0.654 182 A CB 1.105 20.043 19.000 -0.103 0.000 1.291 182 A HN 1.318 nan 8.150 nan 0.000 0.439 183 G N -1.013 107.780 108.800 -0.012 0.000 2.757 183 G HA2 0.419 4.379 3.960 -0.000 0.000 0.638 183 G HA3 0.419 4.379 3.960 -0.000 0.000 0.638 183 G C -0.097 174.828 174.900 0.041 0.000 1.344 183 G CA 0.409 45.516 45.100 0.012 0.000 0.855 183 G HN 2.228 nan 8.290 nan 0.000 0.537 184 S N 0.653 116.379 115.700 0.044 0.000 2.779 184 S HA 0.694 5.164 4.470 -0.000 0.000 0.293 184 S C -1.810 172.821 174.600 0.051 0.000 1.150 184 S CA -0.507 57.730 58.200 0.062 0.000 1.057 184 S CB 0.852 64.086 63.200 0.056 0.000 1.021 184 S HN 0.814 nan 8.310 nan 0.000 0.485 185 P HA 0.333 nan 4.420 nan 0.000 0.268 185 P C -0.560 176.810 177.300 0.117 0.000 1.208 185 P CA -0.387 62.768 63.100 0.091 0.000 0.777 185 P CB 0.275 32.014 31.700 0.064 0.000 0.875 186 A N 2.173 125.095 122.820 0.171 0.000 2.540 186 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 186 A C 0.339 178.113 177.584 0.317 0.000 1.061 186 A CA 0.473 52.639 52.037 0.216 0.000 0.758 186 A CB -0.290 18.889 19.000 0.298 0.000 0.991 186 A HN 0.586 nan 8.150 nan 0.000 0.502 187 K N 1.949 122.468 120.400 0.198 0.000 2.532 187 K HA 0.507 4.827 4.320 -0.000 0.000 0.265 187 K C -1.160 175.461 176.600 0.035 0.000 0.948 187 K CA -0.764 55.644 56.287 0.201 0.000 0.842 187 K CB 1.450 34.017 32.500 0.111 0.000 1.392 187 K HN 0.666 nan 8.250 nan 0.000 0.436 188 I N 3.732 124.339 120.570 0.061 0.000 2.587 188 I HA -0.052 4.117 4.170 -0.000 0.000 0.284 188 I C 1.272 177.375 176.117 -0.023 0.000 1.134 188 I CA 0.042 61.314 61.300 -0.047 0.000 1.410 188 I CB 0.690 38.700 38.000 0.016 0.000 1.392 188 I HN 0.439 nan 8.210 nan 0.000 0.545 189 V N 2.438 122.318 119.914 -0.057 0.000 3.528 189 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 189 V C 0.301 176.375 176.094 -0.034 0.000 1.404 189 V CA 0.061 62.339 62.300 -0.037 0.000 1.065 189 V CB -0.291 31.504 31.823 -0.048 0.000 0.904 189 V HN 0.786 nan 8.190 nan 0.000 0.435 190 K N 0.567 120.943 120.400 -0.039 0.000 2.572 190 K HA 0.511 4.831 4.320 -0.000 0.000 0.263 190 K C -1.433 175.158 176.600 -0.016 0.000 0.932 190 K CA -0.373 55.900 56.287 -0.023 0.000 0.838 190 K CB 2.500 34.983 32.500 -0.027 0.000 1.366 190 K HN 0.430 nan 8.250 nan 0.000 0.425 191 E N 1.878 122.079 120.200 0.002 0.000 2.299 191 E HA 0.314 4.664 4.350 -0.000 0.000 0.265 191 E C -0.870 175.743 176.600 0.021 0.000 0.911 191 E CA -1.125 55.282 56.400 0.012 0.000 0.789 191 E CB 1.454 31.165 29.700 0.019 0.000 1.246 191 E HN 0.729 nan 8.360 nan 0.000 0.427 192 N N 0.156 118.875 118.700 0.031 0.000 2.814 192 N HA -0.172 4.567 4.740 -0.000 0.000 0.247 192 N C -1.275 174.257 175.510 0.037 0.000 1.089 192 N CA 0.621 53.693 53.050 0.037 0.000 0.682 192 N CB -1.396 37.111 38.487 0.033 0.000 0.970 192 N HN 0.446 nan 8.380 nan 0.000 0.554 193 I N -4.471 116.125 120.570 0.044 0.000 3.108 193 I HA 0.915 5.084 4.170 -0.000 0.000 0.312 193 I C -0.378 175.776 176.117 0.062 0.000 1.095 193 I CA -1.301 60.031 61.300 0.053 0.000 1.000 193 I CB 2.021 40.060 38.000 0.065 0.000 1.229 193 I HN -0.178 nan 8.210 nan 0.000 0.454 194 V N 3.817 123.767 119.914 0.060 0.000 2.841 194 V HA 0.634 4.753 4.120 -0.000 0.000 0.310 194 V C -1.467 174.696 176.094 0.115 0.000 1.090 194 V CA -0.349 61.963 62.300 0.020 0.000 0.930 194 V CB 1.957 33.753 31.823 -0.046 0.000 1.014 194 V HN 0.986 nan 8.190 nan 0.000 0.425 195 W N 4.929 126.285 121.300 0.093 0.000 2.497 195 W HA 0.925 5.585 4.660 -0.000 0.000 0.359 195 W C -0.330 176.252 176.519 0.104 0.000 1.131 195 W CA -0.516 56.891 57.345 0.104 0.000 1.280 195 W CB 1.464 31.034 29.460 0.184 0.000 1.319 195 W HN 0.910 nan 8.180 nan 0.000 0.626 196 G N 0.767 109.707 108.800 0.234 0.000 2.725 196 G HA2 0.422 4.382 3.960 -0.000 0.000 0.288 196 G HA3 0.422 4.382 3.960 -0.000 0.000 0.288 196 G C -0.080 174.895 174.900 0.125 0.000 1.399 196 G CA -1.001 44.127 45.100 0.047 0.000 0.859 196 G HN 0.512 nan 8.290 nan 0.000 0.479 197 R N -0.714 119.804 120.500 0.030 0.000 2.223 197 R HA 0.152 4.492 4.340 -0.000 0.000 0.198 197 R C -0.085 176.096 176.300 -0.199 0.000 0.984 197 R CA 0.459 56.525 56.100 -0.056 0.000 1.018 197 R CB 0.170 30.470 30.300 -0.001 0.000 0.945 197 R HN 0.103 nan 8.270 nan 0.000 0.479 198 K N 0.995 121.225 120.400 -0.283 0.000 2.394 198 K HA 0.254 4.574 4.320 -0.000 0.000 0.260 198 K C 0.412 176.606 176.600 -0.677 0.000 0.967 198 K CA -0.188 55.654 56.287 -0.741 0.000 0.855 198 K CB 1.762 33.441 32.500 -1.369 0.000 1.101 198 K HN -0.017 nan 8.250 nan 0.000 0.433 199 M N 1.240 120.542 119.600 -0.497 0.000 2.296 199 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 199 M C 1.277 177.467 176.300 -0.183 0.000 1.064 199 M CA 1.688 56.850 55.300 -0.230 0.000 1.109 199 M CB -0.459 32.082 32.600 -0.099 0.000 1.396 199 M HN 0.589 nan 8.290 nan 0.000 0.430 200 Y N -1.466 118.779 120.300 -0.092 0.000 2.509 200 Y HA 0.035 4.585 4.550 -0.001 0.000 0.293 200 Y C 0.402 176.271 175.900 -0.051 0.000 1.133 200 Y CA 0.050 58.095 58.100 -0.093 0.000 1.283 200 Y CB -1.838 36.535 38.460 -0.145 0.000 1.001 200 Y HN 0.212 nan 8.280 nan 0.000 0.555 201 H N 0.986 120.071 119.070 0.024 0.000 3.015 201 H HA 0.169 4.725 4.556 -0.000 0.000 0.268 201 H C 0.951 176.297 175.328 0.030 0.000 1.113 201 H CA -0.072 56.020 56.048 0.074 0.000 1.479 201 H CB 1.002 30.762 29.762 -0.003 0.000 1.493 201 H HN 0.252 nan 8.280 nan 0.000 0.486 202 S N 2.133 117.942 115.700 0.181 0.000 2.359 202 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 202 S C 1.203 175.846 174.600 0.072 0.000 1.035 202 S CA 1.594 59.857 58.200 0.106 0.000 1.018 202 S CB 0.046 63.305 63.200 0.098 0.000 0.876 202 S HN 0.823 nan 8.310 nan 0.000 0.448 203 T N -0.902 113.692 114.554 0.067 0.000 2.916 203 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 203 T C 0.985 175.628 174.700 -0.096 0.000 1.064 203 T CA -0.862 61.234 62.100 -0.007 0.000 1.011 203 T CB 1.450 70.358 68.868 0.067 0.000 1.152 203 T HN 0.200 nan 8.240 nan 0.000 0.510 204 M N -0.058 119.375 119.600 -0.280 0.000 2.435 204 M HA 0.002 4.482 4.480 -0.000 0.000 0.262 204 M C 0.970 177.077 176.300 -0.323 0.000 1.065 204 M CA 1.367 56.473 55.300 -0.324 0.000 1.076 204 M CB -1.058 31.292 32.600 -0.416 0.000 1.403 204 M HN 0.705 nan 8.290 nan 0.000 0.454 205 Y N 1.083 121.319 120.300 -0.107 0.000 2.516 205 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 205 Y C 1.597 177.469 175.900 -0.047 0.000 1.131 205 Y CA 0.274 58.331 58.100 -0.073 0.000 1.281 205 Y CB -0.256 38.140 38.460 -0.107 0.000 1.013 205 Y HN 0.332 nan 8.280 nan 0.000 0.554 206 D N -0.361 120.053 120.400 0.024 0.000 2.349 206 D HA -0.062 4.578 4.640 -0.000 0.000 0.215 206 D C -0.056 175.998 176.300 -0.410 0.000 1.016 206 D CA 0.806 54.768 54.000 -0.063 0.000 0.870 206 D CB 0.091 40.925 40.800 0.057 0.000 0.917 206 D HN 0.233 nan 8.370 nan 0.000 0.524 207 D N 0.143 120.312 120.400 -0.386 0.000 2.461 207 D HA 0.155 4.794 4.640 -0.000 0.000 0.240 207 D C -1.915 174.285 176.300 -0.166 0.000 1.094 207 D CA -2.230 51.468 54.000 -0.504 0.000 0.868 207 D CB 2.036 42.632 40.800 -0.341 0.000 1.062 207 D HN -0.179 nan 8.370 nan 0.000 0.530 208 P HA -0.098 nan 4.420 nan 0.000 0.222 208 P C 1.285 178.545 177.300 -0.067 0.000 1.147 208 P CA 1.076 64.145 63.100 -0.052 0.000 0.790 208 P CB 0.046 31.726 31.700 -0.032 0.000 0.780 209 T N -3.409 111.109 114.554 -0.059 0.000 3.007 209 T HA -0.026 4.323 4.350 -0.000 0.000 0.270 209 T C 1.444 176.088 174.700 -0.094 0.000 1.107 209 T CA 0.817 62.879 62.100 -0.063 0.000 1.118 209 T CB -0.979 67.878 68.868 -0.017 0.000 0.889 209 T HN 0.101 nan 8.240 nan 0.000 0.506 210 L N 0.153 121.341 121.223 -0.058 0.000 2.607 210 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 210 L C 2.251 179.033 176.870 -0.146 0.000 1.123 210 L CA -0.098 54.759 54.840 0.029 0.000 0.890 210 L CB -0.689 41.425 42.059 0.090 0.000 1.103 210 L HN 0.281 nan 8.230 nan 0.000 0.468 211 N N 1.617 120.148 118.700 -0.282 0.000 2.089 211 N HA -0.293 4.447 4.740 -0.000 0.000 0.198 211 N C 1.628 176.602 175.510 -0.894 0.000 1.017 211 N CA 2.204 54.880 53.050 -0.623 0.000 0.880 211 N CB -0.046 38.237 38.487 -0.341 0.000 1.042 211 N HN 0.592 nan 8.380 nan 0.000 0.446 212 E N 0.280 120.038 120.200 -0.737 0.000 2.274 212 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 212 E C 1.030 177.194 176.600 -0.727 0.000 0.996 212 E CA 0.795 56.747 56.400 -0.748 0.000 0.840 212 E CB -0.341 28.867 29.700 -0.819 0.000 0.772 212 E HN 0.460 nan 8.360 nan 0.000 0.491 213 F N 0.439 120.187 119.950 -0.336 0.000 2.710 213 F HA 0.115 4.641 4.527 -0.000 0.000 0.298 213 F C 0.695 176.461 175.800 -0.057 0.000 1.137 213 F CA -0.157 57.730 58.000 -0.187 0.000 1.444 213 F CB 0.011 38.887 39.000 -0.205 0.000 1.111 213 F HN 0.084 nan 8.300 nan 0.000 0.580 214 Y N 0.000 120.313 120.300 0.022 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 214 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758