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 1oyr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLPRAT NQRTIRESSK GKISGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 R N 0.779 121.178 120.500 -0.168 0.000 2.457 2 R HA 0.308 4.648 4.340 0.000 0.000 0.284 2 R C 0.183 176.352 176.300 -0.219 0.000 1.024 2 R CA -0.216 55.729 56.100 -0.258 0.000 1.025 2 R CB 0.664 30.897 30.300 -0.111 0.000 1.063 2 R HN 0.523 nan 8.270 nan 0.000 0.493 3 H N 0.264 119.336 119.070 0.004 0.000 2.541 3 H HA -0.102 4.454 4.556 0.000 0.000 0.289 3 H C 0.385 175.715 175.328 0.002 0.000 1.054 3 H CA 1.263 57.314 56.048 0.004 0.000 1.250 3 H CB 0.054 29.821 29.762 0.007 0.000 1.369 3 H HN 0.669 nan 8.280 nan 0.000 0.578 4 D N -0.791 119.656 120.400 0.080 0.000 2.249 4 D HA 0.109 4.749 4.640 0.000 0.000 0.205 4 D C 1.645 177.955 176.300 0.016 0.000 0.962 4 D CA 0.975 55.003 54.000 0.046 0.000 0.860 4 D CB 0.304 41.120 40.800 0.028 0.000 0.955 4 D HN 0.477 nan 8.370 nan 0.000 0.505 5 G N 0.836 109.635 108.800 -0.003 0.000 2.130 5 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 5 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 5 G C 0.011 174.893 174.900 -0.030 0.000 0.999 5 G CA -0.188 44.901 45.100 -0.018 0.000 0.686 5 G HN 0.397 nan 8.290 nan 0.000 0.515 6 R N -0.406 120.074 120.500 -0.032 0.000 2.668 6 R HA 0.733 5.073 4.340 0.000 0.000 0.279 6 R C -0.217 176.047 176.300 -0.060 0.000 0.976 6 R CA -1.024 55.051 56.100 -0.041 0.000 0.978 6 R CB 1.083 31.366 30.300 -0.028 0.000 1.133 6 R HN 0.061 nan 8.270 nan 0.000 0.484 7 Q N 2.194 121.940 119.800 -0.090 0.000 2.454 7 Q HA -0.032 4.308 4.340 0.000 0.000 0.247 7 Q C 1.472 177.397 176.000 -0.125 0.000 1.028 7 Q CA 0.321 56.026 55.803 -0.164 0.000 0.910 7 Q CB 0.431 29.029 28.738 -0.233 0.000 1.276 7 Q HN 0.896 nan 8.270 nan 0.000 0.489 8 H N 0.412 119.464 119.070 -0.030 0.000 2.457 8 H HA -0.135 4.421 4.556 0.000 0.000 0.297 8 H C -0.114 175.200 175.328 -0.023 0.000 1.092 8 H CA 1.427 57.457 56.048 -0.029 0.000 1.309 8 H CB 0.294 30.039 29.762 -0.028 0.000 1.382 8 H HN 0.487 nan 8.280 nan 0.000 0.535 9 D N 0.222 120.678 120.400 0.093 0.000 2.643 9 D HA 0.117 4.757 4.640 0.000 0.000 0.244 9 D C -0.078 176.229 176.300 0.012 0.000 1.257 9 D CA -0.448 53.623 54.000 0.118 0.000 0.831 9 D CB -0.135 40.765 40.800 0.166 0.000 1.043 9 D HN 0.510 nan 8.370 nan 0.000 0.488 10 E N 0.607 120.799 120.200 -0.013 0.000 2.166 10 E HA 0.379 4.729 4.350 0.000 0.000 0.275 10 E C -0.364 176.228 176.600 -0.013 0.000 0.941 10 E CA -0.733 55.652 56.400 -0.025 0.000 0.784 10 E CB 1.490 31.163 29.700 -0.045 0.000 1.115 10 E HN 0.146 nan 8.360 nan 0.000 0.399 11 L N 3.134 124.347 121.223 -0.017 0.000 2.456 11 L HA 0.406 4.746 4.340 0.000 0.000 0.257 11 L C 0.925 177.780 176.870 -0.025 0.000 1.162 11 L CA -0.539 54.290 54.840 -0.018 0.000 0.808 11 L CB 0.644 42.689 42.059 -0.023 0.000 1.136 11 L HN 0.500 nan 8.230 nan 0.000 0.466 12 R N 0.796 121.279 120.500 -0.027 0.000 2.637 12 R HA 0.257 4.597 4.340 0.000 0.000 0.269 12 R C -2.262 174.006 176.300 -0.053 0.000 1.089 12 R CA -1.546 54.535 56.100 -0.032 0.000 1.177 12 R CB -0.044 30.239 30.300 -0.027 0.000 1.091 12 R HN 0.327 nan 8.270 nan 0.000 0.540 13 P HA 0.026 nan 4.420 nan 0.000 0.267 13 P C -0.661 176.568 177.300 -0.118 0.000 1.209 13 P CA 0.620 63.676 63.100 -0.074 0.000 0.763 13 P CB 0.439 32.103 31.700 -0.059 0.000 0.816 14 I N 2.882 123.356 120.570 -0.160 0.000 2.441 14 I HA 0.357 4.527 4.170 0.000 0.000 0.295 14 I C 0.084 175.996 176.117 -0.343 0.000 0.994 14 I CA -0.279 60.846 61.300 -0.291 0.000 1.144 14 I CB 2.085 39.869 38.000 -0.361 0.000 1.314 14 I HN 0.238 nan 8.210 nan 0.000 0.445 15 T N 5.252 119.546 114.554 -0.434 0.000 2.912 15 T HA 0.552 4.902 4.350 0.000 0.000 0.299 15 T C -0.914 173.536 174.700 -0.416 0.000 1.052 15 T CA -0.435 61.477 62.100 -0.313 0.000 0.996 15 T CB 1.514 70.288 68.868 -0.156 0.000 1.070 15 T HN 0.112 nan 8.240 nan 0.000 0.465 16 F N 1.858 121.796 119.950 -0.019 0.000 2.513 16 F HA 0.328 4.855 4.527 0.000 0.000 0.358 16 F C 0.050 175.843 175.800 -0.011 0.000 1.118 16 F CA -1.179 56.810 58.000 -0.018 0.000 1.037 16 F CB 1.218 40.217 39.000 -0.001 0.000 1.276 16 F HN 0.413 nan 8.300 nan 0.000 0.446 17 D N 5.138 125.623 120.400 0.141 0.000 2.380 17 D HA 0.292 4.932 4.640 0.000 0.000 0.230 17 D C 0.108 176.490 176.300 0.136 0.000 1.154 17 D CA 0.042 54.109 54.000 0.112 0.000 0.859 17 D CB 1.331 42.173 40.800 0.070 0.000 1.045 17 D HN 0.365 nan 8.370 nan 0.000 0.495 18 L N 2.178 123.477 121.223 0.127 0.000 2.418 18 L HA 0.114 4.454 4.340 0.000 0.000 0.265 18 L C 0.793 177.736 176.870 0.122 0.000 1.143 18 L CA -0.457 54.445 54.840 0.104 0.000 0.809 18 L CB 0.536 42.632 42.059 0.062 0.000 1.124 18 L HN 0.309 nan 8.230 nan 0.000 0.456 19 D N 0.731 121.197 120.400 0.110 0.000 2.837 19 D HA -0.281 4.359 4.640 0.000 0.000 0.230 19 D C 0.803 177.182 176.300 0.133 0.000 1.152 19 D CA 0.781 54.839 54.000 0.097 0.000 0.736 19 D CB -1.126 39.707 40.800 0.055 0.000 1.084 19 D HN 0.524 nan 8.370 nan 0.000 0.429 20 F N 0.664 120.622 119.950 0.014 0.000 2.087 20 F HA -0.094 4.433 4.527 0.000 0.000 0.299 20 F C 1.153 176.947 175.800 -0.010 0.000 1.100 20 F CA 1.493 59.498 58.000 0.008 0.000 1.226 20 F CB 0.158 39.170 39.000 0.021 0.000 0.983 20 F HN 0.106 nan 8.300 nan 0.000 0.479 21 I N -0.056 120.543 120.570 0.048 0.000 2.355 21 I HA 0.071 4.241 4.170 0.000 0.000 0.288 21 I C 1.287 177.368 176.117 -0.059 0.000 0.999 21 I CA -0.333 60.917 61.300 -0.084 0.000 1.163 21 I CB 1.581 39.590 38.000 0.014 0.000 1.316 21 I HN -0.019 nan 8.210 nan 0.000 0.454 22 S N 4.963 120.575 115.700 -0.147 0.000 2.404 22 S HA -0.303 4.168 4.470 0.000 0.000 0.230 22 S C 1.808 176.393 174.600 -0.025 0.000 1.046 22 S CA 2.252 60.378 58.200 -0.124 0.000 1.135 22 S CB -0.345 62.714 63.200 -0.235 0.000 1.056 22 S HN 0.745 nan 8.310 nan 0.000 0.426 23 H N 2.208 121.272 119.070 -0.010 0.000 2.292 23 H HA -0.053 4.503 4.556 0.000 0.000 0.292 23 H C -1.262 174.072 175.328 0.009 0.000 1.100 23 H CA 0.963 57.010 56.048 -0.003 0.000 1.238 23 H CB -1.548 28.209 29.762 -0.009 0.000 1.355 23 H HN 0.515 nan 8.280 nan 0.000 0.484 24 P HA -0.014 nan 4.420 nan 0.000 0.271 24 P C -0.150 177.196 177.300 0.076 0.000 1.218 24 P CA 0.207 63.368 63.100 0.102 0.000 0.780 24 P CB 1.273 33.031 31.700 0.098 0.000 0.901 25 E N 1.028 121.266 120.200 0.063 0.000 2.110 25 E HA 0.013 4.363 4.350 0.000 0.000 0.193 25 E C 1.185 177.805 176.600 0.033 0.000 0.988 25 E CA 1.443 57.869 56.400 0.044 0.000 0.804 25 E CB -0.444 29.279 29.700 0.039 0.000 0.745 25 E HN 0.689 nan 8.360 nan 0.000 0.458 26 G N -0.677 108.146 108.800 0.038 0.000 2.609 26 G HA2 0.495 4.455 3.960 0.000 0.000 0.308 26 G HA3 0.495 4.455 3.960 0.000 0.000 0.308 26 G C -1.267 173.663 174.900 0.049 0.000 1.369 26 G CA -0.459 44.656 45.100 0.024 0.000 0.958 26 G HN -0.001 nan 8.290 nan 0.000 0.499 27 S N 1.186 116.921 115.700 0.059 0.000 2.677 27 S HA 0.673 5.143 4.470 0.000 0.000 0.283 27 S C -1.019 173.644 174.600 0.106 0.000 1.159 27 S CA -0.448 57.810 58.200 0.097 0.000 1.001 27 S CB 1.407 64.681 63.200 0.123 0.000 1.032 27 S HN 0.681 nan 8.310 nan 0.000 0.487 28 V N 4.911 124.884 119.914 0.097 0.000 2.760 28 V HA 0.603 4.723 4.120 0.000 0.000 0.309 28 V C -0.953 175.162 176.094 0.036 0.000 1.077 28 V CA -0.846 61.505 62.300 0.085 0.000 0.910 28 V CB 1.847 33.712 31.823 0.070 0.000 1.008 28 V HN 0.808 nan 8.190 nan 0.000 0.424 29 L N 5.947 127.135 121.223 -0.059 0.000 2.283 29 L HA 0.613 4.953 4.340 0.000 0.000 0.281 29 L C -0.494 176.315 176.870 -0.102 0.000 1.033 29 L CA 0.202 54.878 54.840 -0.274 0.000 0.848 29 L CB 0.749 42.294 42.059 -0.856 0.000 1.226 29 L HN 0.683 nan 8.230 nan 0.000 0.429 30 I N 4.230 124.793 120.570 -0.012 0.000 2.395 30 I HA 0.382 4.552 4.170 0.000 0.000 0.289 30 I C -0.657 175.399 176.117 -0.101 0.000 1.023 30 I CA 0.110 61.419 61.300 0.015 0.000 1.350 30 I CB 0.992 39.077 38.000 0.140 0.000 1.409 30 I HN 0.660 nan 8.210 nan 0.000 0.507 31 T N 7.420 121.866 114.554 -0.180 0.000 2.815 31 T HA 0.584 4.934 4.350 0.000 0.000 0.289 31 T C -0.396 174.200 174.700 -0.173 0.000 1.000 31 T CA -0.474 61.534 62.100 -0.154 0.000 0.958 31 T CB 1.296 70.078 68.868 -0.144 0.000 0.944 31 T HN 0.660 nan 8.240 nan 0.000 0.442 32 A N 2.840 125.593 122.820 -0.112 0.000 2.536 32 A HA 0.797 5.117 4.320 0.000 0.000 0.329 32 A C 1.092 178.641 177.584 -0.058 0.000 1.321 32 A CA 0.071 52.050 52.037 -0.096 0.000 0.804 32 A CB -0.424 18.538 19.000 -0.064 0.000 1.126 32 A HN 1.354 nan 8.150 nan 0.000 0.480 33 G N 2.289 111.053 108.800 -0.061 0.000 2.557 33 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 33 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 33 G C 0.674 175.556 174.900 -0.031 0.000 1.162 33 G CA 0.508 45.587 45.100 -0.035 0.000 0.964 33 G HN 0.662 nan 8.290 nan 0.000 0.541 34 N N 1.341 120.032 118.700 -0.015 0.000 2.236 34 N HA 0.175 4.915 4.740 0.000 0.000 0.196 34 N C 0.329 175.830 175.510 -0.016 0.000 1.114 34 N CA 0.822 53.864 53.050 -0.015 0.000 0.859 34 N CB 0.517 39.002 38.487 -0.003 0.000 0.982 34 N HN 0.476 nan 8.380 nan 0.000 0.493 35 T N 1.629 116.176 114.554 -0.013 0.000 2.780 35 T HA 0.268 4.619 4.350 0.000 0.000 0.294 35 T C 0.144 174.827 174.700 -0.029 0.000 0.949 35 T CA 0.094 62.190 62.100 -0.006 0.000 1.074 35 T CB 0.951 69.828 68.868 0.014 0.000 0.910 35 T HN -0.075 nan 8.240 nan 0.000 0.501 36 K N 2.665 123.046 120.400 -0.032 0.000 2.426 36 K HA 0.658 4.978 4.320 0.000 0.000 0.254 36 K C -1.336 175.235 176.600 -0.048 0.000 0.936 36 K CA -0.759 55.492 56.287 -0.060 0.000 0.801 36 K CB 2.266 34.720 32.500 -0.076 0.000 1.139 36 K HN 0.283 nan 8.250 nan 0.000 0.424 37 V N 4.207 124.092 119.914 -0.048 0.000 2.709 37 V HA 0.448 4.568 4.120 0.000 0.000 0.308 37 V C -0.398 175.670 176.094 -0.043 0.000 1.062 37 V CA -0.895 61.393 62.300 -0.021 0.000 0.901 37 V CB 2.033 33.880 31.823 0.040 0.000 1.003 37 V HN 0.676 nan 8.190 nan 0.000 0.425 38 I N 3.372 123.928 120.570 -0.023 0.000 2.304 38 I HA 0.346 4.516 4.170 0.000 0.000 0.291 38 I C -0.529 175.620 176.117 0.053 0.000 1.018 38 I CA -0.047 61.253 61.300 0.001 0.000 1.260 38 I CB 0.957 38.999 38.000 0.069 0.000 1.390 38 I HN 0.542 nan 8.210 nan 0.000 0.475 39 C N 5.522 124.862 119.300 0.066 0.000 2.271 39 C HA 0.399 4.859 4.460 0.000 0.000 0.323 39 C C 0.147 175.192 174.990 0.092 0.000 1.245 39 C CA -0.843 58.226 59.018 0.087 0.000 1.548 39 C CB -0.622 27.173 27.740 0.092 0.000 2.214 39 C HN 0.718 nan 8.230 nan 0.000 0.477 40 N N 1.155 119.913 118.700 0.098 0.000 2.342 40 N HA 0.674 5.414 4.740 0.000 0.000 0.293 40 N C -0.767 174.802 175.510 0.099 0.000 1.026 40 N CA -0.256 52.854 53.050 0.099 0.000 0.857 40 N CB 1.606 40.156 38.487 0.106 0.000 1.256 40 N HN 0.786 nan 8.380 nan 0.000 0.484 41 A N 1.447 124.318 122.820 0.084 0.000 2.287 41 A HA 0.632 4.952 4.320 0.000 0.000 0.317 41 A C -0.675 176.969 177.584 0.101 0.000 1.220 41 A CA -0.488 51.599 52.037 0.084 0.000 0.835 41 A CB 0.747 19.768 19.000 0.037 0.000 1.180 41 A HN 0.499 nan 8.150 nan 0.000 0.500 42 S N 1.100 116.893 115.700 0.155 0.000 2.502 42 S HA 0.560 5.030 4.470 0.000 0.000 0.304 42 S C -0.108 174.617 174.600 0.207 0.000 1.097 42 S CA -0.509 57.789 58.200 0.163 0.000 1.045 42 S CB 1.526 64.823 63.200 0.161 0.000 1.019 42 S HN 0.603 nan 8.310 nan 0.000 0.481 43 V N 2.535 122.535 119.914 0.144 0.000 2.863 43 V HA 0.600 4.720 4.120 0.000 0.000 0.307 43 V C 0.220 176.417 176.094 0.172 0.000 1.061 43 V CA -0.443 61.940 62.300 0.139 0.000 1.024 43 V CB 1.480 33.350 31.823 0.079 0.000 1.049 43 V HN 0.941 nan 8.190 nan 0.000 0.471 44 E N 1.349 121.656 120.200 0.179 0.000 2.558 44 E HA 0.107 4.457 4.350 0.000 0.000 0.345 44 E C -1.600 175.088 176.600 0.146 0.000 0.928 44 E CA -0.617 55.891 56.400 0.180 0.000 0.774 44 E CB 0.839 30.718 29.700 0.299 0.000 1.462 44 E HN 0.820 nan 8.360 nan 0.000 0.387 45 D N 4.998 125.454 120.400 0.094 0.000 2.376 45 D HA 0.027 4.667 4.640 0.000 0.000 0.278 45 D C 0.176 176.521 176.300 0.075 0.000 1.384 45 D CA 0.703 54.746 54.000 0.072 0.000 1.033 45 D CB 0.182 41.012 40.800 0.049 0.000 1.102 45 D HN 0.284 nan 8.370 nan 0.000 0.530 46 R N 0.770 121.320 120.500 0.082 0.000 3.231 46 R HA 0.263 4.603 4.340 0.000 0.000 0.279 46 R C -1.851 174.487 176.300 0.062 0.000 0.990 46 R CA -0.580 55.563 56.100 0.072 0.000 0.879 46 R CB 1.053 31.413 30.300 0.101 0.000 1.289 46 R HN 0.213 nan 8.270 nan 0.000 0.529 47 V N -0.655 119.267 119.914 0.014 0.000 3.188 47 V HA 0.755 4.875 4.120 0.000 0.000 0.305 47 V C -2.665 173.351 176.094 -0.131 0.000 1.232 47 V CA -1.929 60.342 62.300 -0.048 0.000 1.043 47 V CB 1.969 33.754 31.823 -0.064 0.000 1.068 47 V HN 0.597 nan 8.190 nan 0.000 0.439 48 P HA 0.295 nan 4.420 nan 0.000 0.285 48 P C -2.038 174.991 177.300 -0.453 0.000 1.282 48 P CA -0.662 62.183 63.100 -0.425 0.000 0.778 48 P CB -0.154 31.091 31.700 -0.757 0.000 1.222 49 P HA -0.160 nan 4.420 nan 0.000 0.214 49 P C 0.989 178.130 177.300 -0.265 0.000 1.163 49 P CA 1.933 64.830 63.100 -0.338 0.000 0.883 49 P CB -0.502 31.036 31.700 -0.271 0.000 0.788 50 F N -1.447 118.415 119.950 -0.146 0.000 2.716 50 F HA 0.288 4.815 4.527 0.000 0.000 0.301 50 F C 1.238 176.936 175.800 -0.169 0.000 1.210 50 F CA -0.115 57.794 58.000 -0.151 0.000 1.422 50 F CB -1.473 37.429 39.000 -0.164 0.000 1.073 50 F HN -0.193 nan 8.300 nan 0.000 0.525 51 L N 0.371 121.590 121.223 -0.005 0.000 3.184 51 L HA 0.298 4.638 4.340 0.000 0.000 0.283 51 L C 0.350 177.209 176.870 -0.018 0.000 1.218 51 L CA -0.504 54.335 54.840 -0.002 0.000 1.028 51 L CB -0.086 41.937 42.059 -0.060 0.000 1.400 51 L HN -0.137 nan 8.230 nan 0.000 0.591 52 R N 1.671 122.156 120.500 -0.025 0.000 2.488 52 R HA 0.095 4.435 4.340 0.000 0.000 0.317 52 R C 1.286 177.584 176.300 -0.003 0.000 0.941 52 R CA 0.637 56.726 56.100 -0.019 0.000 1.076 52 R CB -0.635 29.653 30.300 -0.020 0.000 0.917 52 R HN 0.415 nan 8.270 nan 0.000 0.407 53 G N 2.312 111.112 108.800 -0.000 0.000 2.212 53 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 53 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 53 G C 1.006 175.911 174.900 0.009 0.000 1.002 53 G CA 0.722 45.825 45.100 0.005 0.000 0.729 53 G HN 0.750 nan 8.290 nan 0.000 0.517 54 G N -0.301 108.506 108.800 0.012 0.000 2.848 54 G HA2 0.447 4.407 3.960 0.000 0.000 0.208 54 G HA3 0.447 4.407 3.960 0.000 0.000 0.208 54 G C 1.744 176.656 174.900 0.021 0.000 1.152 54 G CA 1.398 46.508 45.100 0.016 0.000 0.789 54 G HN 1.923 nan 8.290 nan 0.000 0.531 55 G N -0.252 108.561 108.800 0.022 0.000 2.180 55 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 55 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 55 G C 0.402 175.324 174.900 0.036 0.000 0.989 55 G CA 0.767 45.882 45.100 0.025 0.000 0.692 55 G HN 0.588 nan 8.290 nan 0.000 0.526 56 K N 0.361 120.788 120.400 0.046 0.000 2.182 56 K HA 0.576 4.896 4.320 0.000 0.000 0.262 56 K C 0.716 177.375 176.600 0.098 0.000 0.957 56 K CA -0.175 56.155 56.287 0.072 0.000 0.842 56 K CB 1.948 34.493 32.500 0.077 0.000 1.099 56 K HN 0.202 nan 8.250 nan 0.000 0.438 57 G N 1.307 110.182 108.800 0.124 0.000 2.522 57 G HA2 0.308 4.268 3.960 0.000 0.000 0.304 57 G HA3 0.308 4.268 3.960 0.000 0.000 0.304 57 G C -1.384 173.701 174.900 0.308 0.000 1.210 57 G CA -0.634 44.559 45.100 0.154 0.000 0.960 57 G HN 0.636 nan 8.290 nan 0.000 0.497 58 W N -0.485 120.788 121.300 -0.045 0.000 2.992 58 W HA 0.701 5.361 4.660 0.000 0.000 0.342 58 W C -1.496 174.949 176.519 -0.124 0.000 1.176 58 W CA -0.927 56.374 57.345 -0.072 0.000 1.118 58 W CB 1.904 31.304 29.460 -0.099 0.000 1.457 58 W HN 0.219 nan 8.180 nan 0.000 0.573 59 I N 3.324 123.444 120.570 -0.751 0.000 2.563 59 I HA 0.141 4.311 4.170 0.000 0.000 0.285 59 I C -0.369 175.234 176.117 -0.857 0.000 1.123 59 I CA -0.186 60.729 61.300 -0.642 0.000 1.059 59 I CB 2.226 39.962 38.000 -0.440 0.000 1.229 59 I HN 0.107 nan 8.210 nan 0.000 0.442 60 T N 4.450 118.637 114.554 -0.613 0.000 2.924 60 T HA 0.911 5.261 4.350 0.000 0.000 0.291 60 T C -1.109 173.480 174.700 -0.184 0.000 1.045 60 T CA -0.407 61.440 62.100 -0.423 0.000 1.015 60 T CB 1.932 70.562 68.868 -0.397 0.000 1.103 60 T HN 0.681 nan 8.240 nan 0.000 0.496 61 A N 2.418 125.216 122.820 -0.037 0.000 2.515 61 A HA 0.773 5.093 4.320 0.000 0.000 0.298 61 A C -1.171 176.507 177.584 0.156 0.000 1.059 61 A CA -0.714 51.372 52.037 0.082 0.000 0.698 61 A CB 1.489 20.518 19.000 0.048 0.000 1.289 61 A HN 0.755 nan 8.150 nan 0.000 0.404 62 E N 0.366 120.690 120.200 0.207 0.000 2.238 62 E HA 0.462 4.812 4.350 0.000 0.000 0.267 62 E C -2.009 174.731 176.600 0.234 0.000 0.887 62 E CA -0.449 56.079 56.400 0.213 0.000 0.769 62 E CB 2.652 32.477 29.700 0.209 0.000 1.187 62 E HN 0.610 nan 8.360 nan 0.000 0.416 63 Y N 1.339 121.684 120.300 0.076 0.000 2.406 63 Y HA 0.428 4.979 4.550 0.000 0.000 0.340 63 Y C -1.054 174.878 175.900 0.053 0.000 0.975 63 Y CA -0.523 57.614 58.100 0.061 0.000 1.056 63 Y CB 1.534 40.026 38.460 0.054 0.000 1.210 63 Y HN 0.532 nan 8.280 nan 0.000 0.448 64 S N 5.907 121.327 115.700 -0.467 0.000 2.627 64 S HA 0.727 5.197 4.470 0.000 0.000 0.283 64 S C -1.373 172.887 174.600 -0.566 0.000 1.127 64 S CA -1.051 56.923 58.200 -0.376 0.000 0.863 64 S CB 2.009 65.126 63.200 -0.138 0.000 1.121 64 S HN 0.873 nan 8.310 nan 0.000 0.479 65 M N 2.733 122.144 119.600 -0.316 0.000 2.093 65 M HA 0.473 4.953 4.480 0.000 0.000 0.297 65 M C -1.450 174.783 176.300 -0.113 0.000 0.938 65 M CA -0.690 54.474 55.300 -0.226 0.000 0.920 65 M CB 1.024 33.542 32.600 -0.136 0.000 1.517 65 M HN 0.757 nan 8.290 nan 0.000 0.427 66 L N 7.559 128.726 121.223 -0.094 0.000 2.559 66 L HA 0.058 4.399 4.340 0.000 0.000 0.282 66 L C -1.157 175.686 176.870 -0.044 0.000 1.232 66 L CA -1.017 53.789 54.840 -0.056 0.000 0.885 66 L CB -0.002 42.032 42.059 -0.042 0.000 1.131 66 L HN 0.594 nan 8.230 nan 0.000 0.498 67 P HA -0.246 nan 4.420 nan 0.000 0.219 67 P C 0.881 178.163 177.300 -0.030 0.000 1.161 67 P CA 1.588 64.673 63.100 -0.025 0.000 0.909 67 P CB 0.134 31.824 31.700 -0.018 0.000 0.793 68 R N -0.637 119.844 120.500 -0.030 0.000 2.893 68 R HA 0.446 4.786 4.340 0.000 0.000 0.317 68 R C 1.396 177.671 176.300 -0.041 0.000 1.239 68 R CA 0.032 56.111 56.100 -0.035 0.000 1.128 68 R CB -1.268 29.015 30.300 -0.027 0.000 1.377 68 R HN 0.046 nan 8.270 nan 0.000 0.583 69 A N -1.014 121.778 122.820 -0.047 0.000 2.021 69 A HA 0.025 4.345 4.320 0.000 0.000 0.216 69 A C 1.167 178.711 177.584 -0.068 0.000 1.163 69 A CA 1.034 53.041 52.037 -0.050 0.000 0.676 69 A CB -0.086 18.883 19.000 -0.053 0.000 0.818 69 A HN 0.397 nan 8.150 nan 0.000 0.453 70 T N -2.230 112.275 114.554 -0.082 0.000 2.918 70 T HA 0.223 4.573 4.350 0.000 0.000 0.283 70 T C 1.007 175.626 174.700 -0.136 0.000 1.001 70 T CA 0.074 62.094 62.100 -0.134 0.000 1.041 70 T CB 0.977 69.763 68.868 -0.137 0.000 1.028 70 T HN 0.230 nan 8.240 nan 0.000 0.511 71 N N 1.139 119.720 118.700 -0.198 0.000 2.192 71 N HA -0.106 4.634 4.740 0.000 0.000 0.188 71 N C 0.319 175.769 175.510 -0.100 0.000 1.013 71 N CA 1.390 54.350 53.050 -0.149 0.000 0.863 71 N CB -0.097 38.274 38.487 -0.193 0.000 0.990 71 N HN 0.576 nan 8.380 nan 0.000 0.430 72 Q N 0.014 119.752 119.800 -0.103 0.000 2.337 72 Q HA 0.338 4.678 4.340 0.000 0.000 0.266 72 Q C -1.197 174.772 176.000 -0.051 0.000 1.023 72 Q CA -0.630 55.137 55.803 -0.060 0.000 0.829 72 Q CB 1.334 30.045 28.738 -0.044 0.000 1.306 72 Q HN 0.084 nan 8.270 nan 0.000 0.449 73 R N 1.832 122.311 120.500 -0.034 0.000 2.399 73 R HA 0.135 4.475 4.340 0.000 0.000 0.324 73 R C -0.487 175.802 176.300 -0.019 0.000 1.030 73 R CA 0.305 56.389 56.100 -0.027 0.000 0.984 73 R CB -0.068 30.220 30.300 -0.020 0.000 0.961 73 R HN 0.790 nan 8.270 nan 0.000 0.433 74 T N 1.888 116.431 114.554 -0.019 0.000 2.889 74 T HA 0.297 4.647 4.350 0.000 0.000 0.291 74 T C 0.928 175.626 174.700 -0.003 0.000 0.995 74 T CA -0.784 61.312 62.100 -0.007 0.000 1.092 74 T CB 0.923 69.789 68.868 -0.003 0.000 0.954 74 T HN 0.416 nan 8.240 nan 0.000 0.506 75 I N 2.552 123.124 120.570 0.003 0.000 2.752 75 I HA 0.024 4.194 4.170 0.000 0.000 0.289 75 I C 1.432 177.552 176.117 0.006 0.000 1.197 75 I CA -0.131 61.172 61.300 0.005 0.000 1.432 75 I CB 0.323 38.329 38.000 0.009 0.000 1.359 75 I HN 0.666 nan 8.210 nan 0.000 0.571 76 R N 5.105 125.607 120.500 0.002 0.000 2.538 76 R HA -0.095 4.245 4.340 0.000 0.000 0.282 76 R C 1.110 177.416 176.300 0.009 0.000 1.009 76 R CA 0.107 56.208 56.100 0.002 0.000 1.063 76 R CB 0.457 30.757 30.300 -0.001 0.000 0.945 76 R HN 0.636 nan 8.270 nan 0.000 0.414 77 E N 1.553 121.760 120.200 0.012 0.000 2.160 77 E HA -0.180 4.170 4.350 0.000 0.000 0.195 77 E C 1.202 177.815 176.600 0.021 0.000 0.991 77 E CA 1.972 58.385 56.400 0.022 0.000 0.810 77 E CB 0.234 29.952 29.700 0.030 0.000 0.742 77 E HN 0.711 nan 8.360 nan 0.000 0.466 78 S N -0.247 115.461 115.700 0.015 0.000 2.383 78 S HA -0.131 4.339 4.470 0.000 0.000 0.227 78 S C 2.060 176.667 174.600 0.012 0.000 1.026 78 S CA 0.964 59.172 58.200 0.013 0.000 0.981 78 S CB -0.159 63.045 63.200 0.008 0.000 0.818 78 S HN 0.191 nan 8.310 nan 0.000 0.472 79 S N 1.258 116.964 115.700 0.010 0.000 2.365 79 S HA -0.044 4.426 4.470 0.000 0.000 0.225 79 S C 0.948 175.555 174.600 0.012 0.000 1.039 79 S CA 1.156 59.362 58.200 0.009 0.000 1.033 79 S CB -0.160 63.045 63.200 0.008 0.000 0.887 79 S HN 0.375 nan 8.310 nan 0.000 0.447 80 K N 1.232 121.641 120.400 0.015 0.000 2.298 80 K HA 0.194 4.514 4.320 0.000 0.000 0.280 80 K C 1.166 177.777 176.600 0.019 0.000 1.032 80 K CA 0.066 56.364 56.287 0.018 0.000 0.958 80 K CB 0.750 33.263 32.500 0.022 0.000 0.978 80 K HN 0.292 nan 8.250 nan 0.000 0.472 81 G N 2.664 111.475 108.800 0.019 0.000 2.807 81 G HA2 -0.170 3.790 3.960 0.000 0.000 0.207 81 G HA3 -0.170 3.790 3.960 0.000 0.000 0.207 81 G C 0.265 175.179 174.900 0.024 0.000 1.151 81 G CA 0.603 45.715 45.100 0.019 0.000 0.800 81 G HN 0.613 nan 8.290 nan 0.000 0.523 82 K N -0.984 119.432 120.400 0.027 0.000 2.533 82 K HA 0.554 4.874 4.320 0.000 0.000 0.272 82 K C -1.297 175.327 176.600 0.039 0.000 0.985 82 K CA -1.168 55.139 56.287 0.033 0.000 0.876 82 K CB 1.313 33.832 32.500 0.032 0.000 1.452 82 K HN -0.093 nan 8.250 nan 0.000 0.439 83 I N 2.633 123.232 120.570 0.047 0.000 2.395 83 I HA 0.034 4.204 4.170 0.000 0.000 0.289 83 I C 0.849 177.001 176.117 0.058 0.000 1.023 83 I CA -0.266 61.069 61.300 0.058 0.000 1.350 83 I CB 1.678 39.719 38.000 0.069 0.000 1.409 83 I HN 0.871 nan 8.210 nan 0.000 0.507 84 S N 4.497 120.235 115.700 0.063 0.000 2.587 84 S HA 0.111 4.581 4.470 0.000 0.000 0.260 84 S C 1.319 175.956 174.600 0.061 0.000 1.353 84 S CA -0.054 58.182 58.200 0.060 0.000 0.995 84 S CB 1.160 64.400 63.200 0.066 0.000 0.912 84 S HN 0.820 nan 8.310 nan 0.000 0.568 85 G N 0.756 109.587 108.800 0.051 0.000 2.433 85 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 85 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 85 G C 1.559 176.484 174.900 0.043 0.000 1.186 85 G CA 0.583 45.709 45.100 0.044 0.000 0.779 85 G HN 0.763 nan 8.290 nan 0.000 0.543 86 R N -0.263 120.265 120.500 0.048 0.000 2.115 86 R HA -0.122 4.218 4.340 0.000 0.000 0.239 86 R C 2.920 179.239 176.300 0.033 0.000 1.133 86 R CA 2.156 58.278 56.100 0.037 0.000 0.935 86 R CB -0.957 29.382 30.300 0.065 0.000 0.853 86 R HN 0.330 nan 8.270 nan 0.000 0.433 87 T N 1.008 115.627 114.554 0.109 0.000 2.685 87 T HA -0.260 4.090 4.350 0.000 0.000 0.268 87 T C 1.668 176.423 174.700 0.091 0.000 1.034 87 T CA 1.807 64.012 62.100 0.174 0.000 1.149 87 T CB -0.221 68.773 68.868 0.211 0.000 0.860 87 T HN 0.133 nan 8.240 nan 0.000 0.449 88 M N 1.244 120.886 119.600 0.070 0.000 2.066 88 M HA -0.054 4.426 4.480 0.000 0.000 0.259 88 M C 2.217 178.532 176.300 0.025 0.000 1.074 88 M CA 1.711 57.045 55.300 0.056 0.000 1.114 88 M CB -0.628 32.003 32.600 0.052 0.000 1.306 88 M HN 0.229 nan 8.290 nan 0.000 0.411 89 E N -0.389 119.816 120.200 0.007 0.000 2.114 89 E HA -0.240 4.110 4.350 0.000 0.000 0.199 89 E C 1.905 178.473 176.600 -0.052 0.000 1.008 89 E CA 1.962 58.354 56.400 -0.014 0.000 0.810 89 E CB -0.274 29.417 29.700 -0.016 0.000 0.739 89 E HN 0.628 nan 8.360 nan 0.000 0.456 90 I N 0.199 120.704 120.570 -0.109 0.000 2.333 90 I HA -0.236 3.934 4.170 0.000 0.000 0.246 90 I C 2.550 178.580 176.117 -0.145 0.000 1.106 90 I CA 0.850 62.019 61.300 -0.219 0.000 1.411 90 I CB -0.289 37.373 38.000 -0.562 0.000 1.082 90 I HN 0.156 nan 8.210 nan 0.000 0.420 91 Q N 0.669 120.437 119.800 -0.053 0.000 2.096 91 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 91 Q C 2.375 178.382 176.000 0.012 0.000 0.982 91 Q CA 1.534 57.355 55.803 0.030 0.000 0.850 91 Q CB -0.107 28.688 28.738 0.096 0.000 0.901 91 Q HN 0.489 nan 8.270 nan 0.000 0.422 92 R N 0.347 120.852 120.500 0.008 0.000 2.075 92 R HA -0.081 4.259 4.340 0.000 0.000 0.232 92 R C 2.416 178.705 176.300 -0.019 0.000 1.126 92 R CA 0.888 56.993 56.100 0.008 0.000 0.963 92 R CB -0.578 29.736 30.300 0.024 0.000 0.858 92 R HN 0.286 nan 8.270 nan 0.000 0.435 93 L N 1.286 122.490 121.223 -0.031 0.000 2.012 93 L HA -0.202 4.138 4.340 0.000 0.000 0.210 93 L C 2.281 179.128 176.870 -0.038 0.000 1.073 93 L CA 1.563 56.380 54.840 -0.037 0.000 0.748 93 L CB -0.188 41.839 42.059 -0.053 0.000 0.891 93 L HN 0.184 nan 8.230 nan 0.000 0.431 94 I N -0.480 120.066 120.570 -0.039 0.000 2.226 94 I HA -0.217 3.953 4.170 0.000 0.000 0.245 94 I C 2.582 178.674 176.117 -0.042 0.000 1.100 94 I CA 1.315 62.602 61.300 -0.021 0.000 1.374 94 I CB -0.952 37.053 38.000 0.009 0.000 1.057 94 I HN 0.363 nan 8.210 nan 0.000 0.413 95 G N 0.481 109.239 108.800 -0.070 0.000 2.404 95 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 95 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 95 G C 1.790 176.585 174.900 -0.174 0.000 1.174 95 G CA 0.460 45.467 45.100 -0.154 0.000 0.780 95 G HN 0.240 nan 8.290 nan 0.000 0.537 96 R N 0.540 120.972 120.500 -0.113 0.000 2.096 96 R HA -0.086 4.254 4.340 0.000 0.000 0.240 96 R C 2.871 179.127 176.300 -0.073 0.000 1.139 96 R CA 1.641 57.688 56.100 -0.087 0.000 0.952 96 R CB -0.426 29.851 30.300 -0.039 0.000 0.854 96 R HN 0.302 nan 8.270 nan 0.000 0.436 97 A N 1.137 123.925 122.820 -0.053 0.000 1.851 97 A HA -0.167 4.153 4.320 0.000 0.000 0.216 97 A C 2.263 179.824 177.584 -0.038 0.000 1.195 97 A CA 1.412 53.427 52.037 -0.036 0.000 0.622 97 A CB -0.750 18.237 19.000 -0.022 0.000 0.831 97 A HN 0.352 nan 8.150 nan 0.000 0.444 98 L N -1.003 120.200 121.223 -0.033 0.000 2.042 98 L HA -0.237 4.103 4.340 0.000 0.000 0.210 98 L C 2.882 179.730 176.870 -0.037 0.000 1.076 98 L CA 1.634 56.474 54.840 -0.000 0.000 0.749 98 L CB -0.501 41.557 42.059 -0.002 0.000 0.893 98 L HN 0.385 nan 8.230 nan 0.000 0.432 99 R N -0.153 120.280 120.500 -0.110 0.000 2.127 99 R HA -0.145 4.195 4.340 0.000 0.000 0.238 99 R C 2.249 178.516 176.300 -0.056 0.000 1.134 99 R CA 1.192 57.218 56.100 -0.123 0.000 0.975 99 R CB -0.474 29.697 30.300 -0.215 0.000 0.865 99 R HN 0.357 nan 8.270 nan 0.000 0.447 100 A N 0.889 123.683 122.820 -0.044 0.000 2.178 100 A HA -0.071 4.249 4.320 0.000 0.000 0.218 100 A C 1.713 179.284 177.584 -0.022 0.000 1.157 100 A CA 1.353 53.375 52.037 -0.025 0.000 0.689 100 A CB -0.061 18.925 19.000 -0.024 0.000 0.787 100 A HN 0.254 nan 8.150 nan 0.000 0.465 101 V N -3.998 115.907 119.914 -0.014 0.000 2.991 101 V HA 0.528 4.648 4.120 0.000 0.000 0.355 101 V C -0.458 175.650 176.094 0.024 0.000 1.384 101 V CA -0.472 61.825 62.300 -0.005 0.000 1.171 101 V CB -0.003 31.804 31.823 -0.027 0.000 1.190 101 V HN -0.017 nan 8.190 nan 0.000 0.540 102 V N 0.615 120.536 119.914 0.010 0.000 2.623 102 V HA 0.455 4.575 4.120 0.000 0.000 0.304 102 V C -0.765 175.332 176.094 0.006 0.000 1.054 102 V CA -0.328 61.977 62.300 0.009 0.000 0.882 102 V CB 1.981 33.805 31.823 0.002 0.000 1.002 102 V HN 0.400 nan 8.190 nan 0.000 0.424 103 D N 4.489 124.892 120.400 0.006 0.000 2.441 103 D HA 0.135 4.775 4.640 0.000 0.000 0.243 103 D C 1.286 177.600 176.300 0.024 0.000 1.257 103 D CA 0.097 54.104 54.000 0.013 0.000 1.027 103 D CB 0.800 41.604 40.800 0.006 0.000 1.084 103 D HN 0.519 nan 8.370 nan 0.000 0.514 104 L N 2.389 123.637 121.223 0.041 0.000 2.263 104 L HA -0.200 4.140 4.340 0.000 0.000 0.216 104 L C 2.196 179.104 176.870 0.064 0.000 1.111 104 L CA 1.075 55.956 54.840 0.069 0.000 0.773 104 L CB -0.144 41.990 42.059 0.125 0.000 0.906 104 L HN 0.439 nan 8.230 nan 0.000 0.439 105 E N 0.532 120.761 120.200 0.047 0.000 2.033 105 E HA -0.180 4.170 4.350 0.000 0.000 0.189 105 E C 2.104 178.721 176.600 0.028 0.000 0.979 105 E CA 0.800 57.223 56.400 0.038 0.000 0.802 105 E CB 0.160 29.878 29.700 0.029 0.000 0.763 105 E HN 0.306 nan 8.360 nan 0.000 0.449 106 K N 0.293 120.705 120.400 0.020 0.000 2.280 106 K HA -0.151 4.169 4.320 0.000 0.000 0.202 106 K C 2.115 178.723 176.600 0.013 0.000 1.047 106 K CA 0.705 56.999 56.287 0.012 0.000 0.942 106 K CB -0.093 32.410 32.500 0.005 0.000 0.739 106 K HN 0.164 nan 8.250 nan 0.000 0.457 107 L N -0.163 121.071 121.223 0.019 0.000 2.093 107 L HA -0.014 4.326 4.340 0.000 0.000 0.208 107 L C 0.803 177.688 176.870 0.026 0.000 1.085 107 L CA 1.910 56.762 54.840 0.019 0.000 0.755 107 L CB -0.215 41.859 42.059 0.025 0.000 0.904 107 L HN 0.313 nan 8.230 nan 0.000 0.435 108 G N -0.819 108.000 108.800 0.033 0.000 2.422 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.607 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.607 108 G C -0.125 174.802 174.900 0.045 0.000 1.270 108 G CA -0.031 45.089 45.100 0.033 0.000 0.992 108 G HN 0.182 nan 8.290 nan 0.000 0.499 109 E N 0.282 120.506 120.200 0.040 0.000 2.335 109 E HA 0.143 4.493 4.350 0.000 0.000 0.191 109 E C 1.440 178.071 176.600 0.051 0.000 1.077 109 E CA -0.076 56.350 56.400 0.044 0.000 1.010 109 E CB -0.155 29.563 29.700 0.031 0.000 1.141 109 E HN 0.563 nan 8.360 nan 0.000 0.452 110 R N -0.957 119.577 120.500 0.057 0.000 2.541 110 R HA 0.424 4.764 4.340 0.000 0.000 0.263 110 R C -0.207 176.139 176.300 0.077 0.000 1.112 110 R CA -0.583 55.557 56.100 0.065 0.000 1.170 110 R CB 0.938 31.273 30.300 0.057 0.000 1.167 110 R HN -0.144 nan 8.270 nan 0.000 0.582 111 T N 0.532 115.134 114.554 0.080 0.000 2.881 111 T HA 0.472 4.822 4.350 0.000 0.000 0.290 111 T C -0.752 173.942 174.700 -0.011 0.000 1.000 111 T CA -0.767 61.350 62.100 0.029 0.000 0.978 111 T CB 0.752 69.622 68.868 0.004 0.000 0.997 111 T HN 0.472 nan 8.240 nan 0.000 0.443 112 I N 4.549 125.058 120.570 -0.101 0.000 2.312 112 I HA 0.394 4.564 4.170 0.000 0.000 0.290 112 I C -0.791 175.233 176.117 -0.155 0.000 1.008 112 I CA -0.759 60.508 61.300 -0.056 0.000 1.226 112 I CB 1.120 39.091 38.000 -0.048 0.000 1.371 112 I HN 0.586 nan 8.210 nan 0.000 0.468 113 W N 7.198 128.513 121.300 0.025 0.000 2.335 113 W HA 0.458 5.118 4.660 0.000 0.000 0.307 113 W C -0.387 176.146 176.519 0.023 0.000 1.117 113 W CA -0.485 56.876 57.345 0.028 0.000 1.228 113 W CB 0.894 30.377 29.460 0.038 0.000 1.240 113 W HN 0.150 nan 8.180 nan 0.000 0.468 114 I N 4.401 125.097 120.570 0.209 0.000 2.362 114 I HA 0.188 4.358 4.170 0.000 0.000 0.289 114 I C -0.463 175.762 176.117 0.180 0.000 0.994 114 I CA -0.989 60.401 61.300 0.149 0.000 1.158 114 I CB 1.129 39.176 38.000 0.078 0.000 1.315 114 I HN 0.360 nan 8.210 nan 0.000 0.451 115 D N 6.096 126.592 120.400 0.160 0.000 2.414 115 D HA 0.263 4.903 4.640 0.000 0.000 0.232 115 D C -0.877 175.493 176.300 0.118 0.000 1.070 115 D CA -0.053 54.032 54.000 0.142 0.000 0.839 115 D CB 2.081 42.951 40.800 0.116 0.000 1.079 115 D HN 0.384 nan 8.370 nan 0.000 0.521 116 C N 2.895 122.273 119.300 0.130 0.000 2.239 116 C HA 0.294 4.754 4.460 0.000 0.000 0.323 116 C C -0.118 174.881 174.990 0.016 0.000 1.205 116 C CA -0.902 58.188 59.018 0.120 0.000 1.584 116 C CB -0.052 27.823 27.740 0.225 0.000 2.201 116 C HN 0.401 nan 8.230 nan 0.000 0.475 117 D N 2.878 123.267 120.400 -0.018 0.000 2.414 117 D HA 0.221 4.861 4.640 0.000 0.000 0.232 117 D C -0.413 175.830 176.300 -0.096 0.000 1.070 117 D CA -0.088 53.853 54.000 -0.098 0.000 0.839 117 D CB 2.184 42.961 40.800 -0.038 0.000 1.079 117 D HN 0.226 nan 8.370 nan 0.000 0.521 118 V N 4.040 123.847 119.914 -0.178 0.000 2.439 118 V HA 0.053 4.174 4.120 0.000 0.000 0.271 118 V C 1.775 177.824 176.094 -0.076 0.000 1.040 118 V CA -0.099 62.137 62.300 -0.106 0.000 1.002 118 V CB 0.550 32.305 31.823 -0.113 0.000 1.000 118 V HN 0.501 nan 8.190 nan 0.000 0.477 119 I N 1.464 122.007 120.570 -0.045 0.000 3.645 119 I HA 0.323 4.493 4.170 0.000 0.000 0.300 119 I C 0.750 176.849 176.117 -0.030 0.000 1.260 119 I CA 0.562 61.844 61.300 -0.029 0.000 1.365 119 I CB 0.292 38.289 38.000 -0.005 0.000 1.077 119 I HN 0.614 nan 8.210 nan 0.000 0.439 120 Q N 1.900 121.680 119.800 -0.033 0.000 2.275 120 Q HA 0.682 5.022 4.340 0.000 0.000 0.258 120 Q C -1.677 174.308 176.000 -0.024 0.000 0.960 120 Q CA -0.532 55.253 55.803 -0.031 0.000 0.801 120 Q CB 2.385 31.107 28.738 -0.028 0.000 1.302 120 Q HN 0.433 nan 8.270 nan 0.000 0.433 121 A N 2.952 125.754 122.820 -0.029 0.000 2.318 121 A HA 0.564 4.884 4.320 0.000 0.000 0.324 121 A C -0.670 176.905 177.584 -0.014 0.000 1.170 121 A CA -0.340 51.691 52.037 -0.010 0.000 0.810 121 A CB 1.065 20.061 19.000 -0.007 0.000 1.198 121 A HN 0.760 nan 8.150 nan 0.000 0.484 122 D N 1.263 121.685 120.400 0.036 0.000 3.118 122 D HA 0.428 5.068 4.640 0.000 0.000 0.352 122 D C 0.134 176.513 176.300 0.132 0.000 1.498 122 D CA 1.075 55.121 54.000 0.076 0.000 0.759 122 D CB -0.059 40.767 40.800 0.045 0.000 1.251 122 D HN 1.554 nan 8.370 nan 0.000 0.504 123 G N -0.659 108.237 108.800 0.161 0.000 2.719 123 G HA2 0.412 4.372 3.960 0.000 0.000 0.686 123 G HA3 0.412 4.372 3.960 0.000 0.000 0.686 123 G C 0.717 175.670 174.900 0.088 0.000 1.201 123 G CA -0.126 45.058 45.100 0.141 0.000 0.768 123 G HN 1.178 nan 8.290 nan 0.000 0.629 124 G N 0.188 109.032 108.800 0.073 0.000 2.338 124 G HA2 0.067 4.027 3.960 0.000 0.000 0.296 124 G HA3 0.067 4.027 3.960 0.000 0.000 0.296 124 G C 1.387 176.328 174.900 0.068 0.000 1.040 124 G CA 1.691 46.823 45.100 0.054 0.000 1.004 124 G HN 2.595 nan 8.290 nan 0.000 0.509 125 T N -2.759 111.854 114.554 0.099 0.000 2.978 125 T HA 0.046 4.396 4.350 0.000 0.000 0.262 125 T C 2.118 176.907 174.700 0.147 0.000 1.063 125 T CA 1.237 63.423 62.100 0.143 0.000 1.140 125 T CB -0.003 68.992 68.868 0.212 0.000 0.886 125 T HN 0.570 nan 8.240 nan 0.000 0.470 126 R N 1.641 122.181 120.500 0.065 0.000 2.080 126 R HA -0.142 4.198 4.340 0.000 0.000 0.236 126 R C 2.610 178.912 176.300 0.004 0.000 1.137 126 R CA 2.369 58.447 56.100 -0.037 0.000 0.943 126 R CB -0.923 29.329 30.300 -0.079 0.000 0.846 126 R HN 0.631 nan 8.270 nan 0.000 0.431 127 T N -1.593 112.975 114.554 0.023 0.000 2.770 127 T HA 0.072 4.422 4.350 0.000 0.000 0.263 127 T C 2.123 176.858 174.700 0.059 0.000 1.039 127 T CA 0.839 62.958 62.100 0.031 0.000 1.142 127 T CB -0.520 68.363 68.868 0.024 0.000 0.868 127 T HN 0.334 nan 8.240 nan 0.000 0.435 128 A N 1.797 124.658 122.820 0.068 0.000 1.948 128 A HA -0.111 4.209 4.320 0.000 0.000 0.220 128 A C 2.674 180.326 177.584 0.113 0.000 1.177 128 A CA 2.194 54.281 52.037 0.083 0.000 0.636 128 A CB -1.243 17.796 19.000 0.065 0.000 0.815 128 A HN 0.536 nan 8.150 nan 0.000 0.449 129 S N -0.331 115.442 115.700 0.120 0.000 2.356 129 S HA -0.102 4.368 4.470 0.000 0.000 0.223 129 S C 1.825 176.500 174.600 0.126 0.000 1.032 129 S CA 1.434 59.719 58.200 0.143 0.000 1.005 129 S CB -0.470 62.844 63.200 0.190 0.000 0.867 129 S HN 0.568 nan 8.310 nan 0.000 0.449 130 I N 1.419 122.047 120.570 0.097 0.000 2.163 130 I HA -0.211 3.959 4.170 0.000 0.000 0.243 130 I C 2.529 178.724 176.117 0.129 0.000 1.085 130 I CA 1.259 62.613 61.300 0.090 0.000 1.347 130 I CB -1.029 37.000 38.000 0.048 0.000 1.044 130 I HN 0.280 nan 8.210 nan 0.000 0.408 131 T N 0.464 115.096 114.554 0.130 0.000 2.665 131 T HA -0.180 4.170 4.350 0.000 0.000 0.268 131 T C 1.811 176.651 174.700 0.232 0.000 1.035 131 T CA 1.736 63.941 62.100 0.175 0.000 1.151 131 T CB -0.728 68.259 68.868 0.197 0.000 0.862 131 T HN 0.615 nan 8.240 nan 0.000 0.438 132 G N 0.410 109.347 108.800 0.228 0.000 2.494 132 G HA2 0.185 4.145 3.960 0.000 0.000 0.216 132 G HA3 0.185 4.145 3.960 0.000 0.000 0.216 132 G C 1.775 176.757 174.900 0.138 0.000 1.140 132 G CA 0.662 45.885 45.100 0.204 0.000 0.801 132 G HN 0.569 nan 8.290 nan 0.000 0.536 133 A N 0.514 123.423 122.820 0.148 0.000 1.972 133 A HA 0.070 4.391 4.320 0.000 0.000 0.219 133 A C 2.029 179.689 177.584 0.126 0.000 1.169 133 A CA 1.345 53.455 52.037 0.121 0.000 0.635 133 A CB -0.455 18.617 19.000 0.119 0.000 0.810 133 A HN 0.365 nan 8.150 nan 0.000 0.446 134 F N 0.491 120.451 119.950 0.018 0.000 2.039 134 F HA -0.106 4.421 4.527 0.000 0.000 0.294 134 F C 1.963 177.759 175.800 -0.006 0.000 1.130 134 F CA 1.616 59.620 58.000 0.008 0.000 1.189 134 F CB -0.650 38.367 39.000 0.029 0.000 0.983 134 F HN 0.136 nan 8.300 nan 0.000 0.471 135 L N 0.181 121.363 121.223 -0.068 0.000 2.034 135 L HA -0.361 3.979 4.340 0.000 0.000 0.217 135 L C 2.750 179.496 176.870 -0.207 0.000 1.077 135 L CA 1.647 56.356 54.840 -0.218 0.000 0.769 135 L CB -1.289 40.633 42.059 -0.228 0.000 0.890 135 L HN 0.360 nan 8.230 nan 0.000 0.435 136 A N -0.557 122.202 122.820 -0.102 0.000 1.865 136 A HA -0.310 4.010 4.320 0.000 0.000 0.217 136 A C 2.315 179.840 177.584 -0.098 0.000 1.191 136 A CA 2.179 54.181 52.037 -0.059 0.000 0.623 136 A CB -0.634 18.371 19.000 0.008 0.000 0.826 136 A HN 0.488 nan 8.150 nan 0.000 0.444 137 M N -0.403 119.122 119.600 -0.126 0.000 2.149 137 M HA -0.164 4.316 4.480 0.000 0.000 0.261 137 M C 2.237 178.401 176.300 -0.227 0.000 1.064 137 M CA 1.750 56.965 55.300 -0.140 0.000 1.102 137 M CB -0.297 32.231 32.600 -0.119 0.000 1.369 137 M HN 0.444 nan 8.290 nan 0.000 0.408 138 A N 0.957 123.535 122.820 -0.403 0.000 1.858 138 A HA -0.179 4.141 4.320 0.000 0.000 0.216 138 A C 1.967 179.423 177.584 -0.213 0.000 1.190 138 A CA 1.922 53.714 52.037 -0.409 0.000 0.617 138 A CB -1.059 17.592 19.000 -0.582 0.000 0.827 138 A HN 0.620 nan 8.150 nan 0.000 0.443 139 I N -0.229 120.242 120.570 -0.166 0.000 2.208 139 I HA -0.320 3.850 4.170 0.000 0.000 0.245 139 I C 2.990 179.069 176.117 -0.063 0.000 1.097 139 I CA 1.118 62.363 61.300 -0.092 0.000 1.363 139 I CB -0.423 37.539 38.000 -0.063 0.000 1.051 139 I HN 0.390 nan 8.210 nan 0.000 0.413 140 A N 1.018 123.802 122.820 -0.059 0.000 1.877 140 A HA -0.188 4.132 4.320 0.000 0.000 0.216 140 A C 2.313 179.876 177.584 -0.034 0.000 1.186 140 A CA 1.609 53.629 52.037 -0.029 0.000 0.620 140 A CB -0.811 18.181 19.000 -0.013 0.000 0.822 140 A HN 0.380 nan 8.150 nan 0.000 0.443 141 I N -0.499 120.034 120.570 -0.061 0.000 2.315 141 I HA -0.161 4.009 4.170 0.000 0.000 0.248 141 I C 2.669 178.754 176.117 -0.053 0.000 1.117 141 I CA 0.911 62.177 61.300 -0.056 0.000 1.404 141 I CB -0.531 37.422 38.000 -0.079 0.000 1.071 141 I HN 0.421 nan 8.210 nan 0.000 0.419 142 G N 1.849 110.608 108.800 -0.068 0.000 2.446 142 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 142 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 142 G C 1.566 176.447 174.900 -0.032 0.000 1.168 142 G CA 1.079 46.146 45.100 -0.054 0.000 0.771 142 G HN 0.516 nan 8.290 nan 0.000 0.551 143 K N -0.201 120.184 120.400 -0.026 0.000 2.487 143 K HA 0.305 4.625 4.320 0.000 0.000 0.192 143 K C 1.943 178.538 176.600 -0.008 0.000 1.027 143 K CA 0.112 56.392 56.287 -0.013 0.000 1.054 143 K CB 0.040 32.536 32.500 -0.007 0.000 0.824 143 K HN 0.253 nan 8.250 nan 0.000 0.510 144 L N 1.301 122.518 121.223 -0.011 0.000 2.209 144 L HA 0.150 4.490 4.340 0.000 0.000 0.207 144 L C 1.881 178.748 176.870 -0.006 0.000 1.094 144 L CA 0.932 55.769 54.840 -0.004 0.000 0.790 144 L CB 0.003 42.059 42.059 -0.005 0.000 0.932 144 L HN 0.202 nan 8.230 nan 0.000 0.447 145 I N -0.997 119.566 120.570 -0.012 0.000 2.133 145 I HA -0.268 3.902 4.170 0.000 0.000 0.238 145 I C 2.313 178.426 176.117 -0.007 0.000 1.074 145 I CA 0.747 62.041 61.300 -0.011 0.000 1.342 145 I CB -0.367 37.623 38.000 -0.017 0.000 1.053 145 I HN 0.139 nan 8.210 nan 0.000 0.404 146 K N 1.306 121.702 120.400 -0.007 0.000 2.013 146 K HA -0.241 4.079 4.320 0.000 0.000 0.225 146 K C 1.947 178.547 176.600 -0.001 0.000 1.056 146 K CA 2.063 58.348 56.287 -0.004 0.000 0.971 146 K CB -1.194 31.304 32.500 -0.003 0.000 0.731 146 K HN 0.368 nan 8.250 nan 0.000 0.450 147 A N 0.678 123.498 122.820 0.000 0.000 2.292 147 A HA 0.083 4.403 4.320 0.000 0.000 0.209 147 A C 1.116 178.702 177.584 0.003 0.000 1.209 147 A CA 1.241 53.279 52.037 0.003 0.000 0.746 147 A CB -1.141 17.862 19.000 0.005 0.000 0.764 147 A HN 0.513 nan 8.150 nan 0.000 0.492 148 G N -1.257 107.544 108.800 0.001 0.000 2.371 148 G HA2 -0.263 3.697 3.960 0.000 0.000 0.299 148 G HA3 -0.263 3.697 3.960 0.000 0.000 0.299 148 G C 0.554 175.456 174.900 0.003 0.000 1.014 148 G CA 0.756 45.857 45.100 0.002 0.000 1.097 148 G HN 0.580 nan 8.290 nan 0.000 0.512 149 T N -0.556 114.001 114.554 0.004 0.000 3.044 149 T HA 0.406 4.756 4.350 0.000 0.000 0.250 149 T C 1.059 175.763 174.700 0.007 0.000 1.081 149 T CA 1.121 63.225 62.100 0.007 0.000 1.040 149 T CB 0.112 68.986 68.868 0.009 0.000 0.962 149 T HN 1.139 nan 8.240 nan 0.000 0.506 150 I N -2.650 117.922 120.570 0.003 0.000 2.827 150 I HA 0.523 4.693 4.170 0.000 0.000 0.298 150 I C 0.023 176.140 176.117 -0.001 0.000 1.235 150 I CA -1.172 60.130 61.300 0.002 0.000 1.021 150 I CB 2.438 40.438 38.000 0.001 0.000 1.259 150 I HN -0.355 nan 8.210 nan 0.000 0.427 151 K N 1.329 121.729 120.400 -0.000 0.000 2.166 151 K HA 0.120 4.440 4.320 0.000 0.000 0.201 151 K C 0.595 177.193 176.600 -0.005 0.000 1.052 151 K CA 1.197 57.483 56.287 -0.002 0.000 0.969 151 K CB 0.157 32.657 32.500 -0.000 0.000 0.761 151 K HN 0.864 nan 8.250 nan 0.000 0.459 152 T N -0.665 113.886 114.554 -0.006 0.000 2.912 152 T HA 0.226 4.576 4.350 0.000 0.000 0.288 152 T C -0.507 174.184 174.700 -0.015 0.000 1.030 152 T CA -1.108 60.987 62.100 -0.010 0.000 1.020 152 T CB 1.604 70.468 68.868 -0.007 0.000 1.056 152 T HN -0.084 nan 8.240 nan 0.000 0.480 153 N N 2.595 121.282 118.700 -0.022 0.000 2.405 153 N HA 0.278 5.018 4.740 0.000 0.000 0.260 153 N C -1.718 173.772 175.510 -0.033 0.000 1.152 153 N CA -2.009 51.021 53.050 -0.033 0.000 0.948 153 N CB 0.906 39.367 38.487 -0.043 0.000 1.111 153 N HN 0.341 nan 8.380 nan 0.000 0.485 154 P HA -0.002 nan 4.420 nan 0.000 0.221 154 P C -0.047 177.239 177.300 -0.024 0.000 1.150 154 P CA 0.751 63.839 63.100 -0.020 0.000 0.800 154 P CB 0.189 31.880 31.700 -0.014 0.000 0.787 155 I N 0.739 121.286 120.570 -0.039 0.000 2.581 155 I HA -0.041 4.129 4.170 0.000 0.000 0.285 155 I C 1.400 177.489 176.117 -0.048 0.000 1.129 155 I CA 0.613 61.897 61.300 -0.027 0.000 1.397 155 I CB 0.386 38.352 38.000 -0.056 0.000 1.399 155 I HN 0.009 nan 8.210 nan 0.000 0.537 156 T N 0.729 115.264 114.554 -0.032 0.000 3.145 156 T HA 0.223 4.573 4.350 0.000 0.000 0.255 156 T C 0.152 174.809 174.700 -0.072 0.000 1.039 156 T CA -0.234 61.837 62.100 -0.048 0.000 0.928 156 T CB -0.004 68.847 68.868 -0.028 0.000 1.029 156 T HN 0.646 nan 8.240 nan 0.000 0.554 157 D N -0.963 119.373 120.400 -0.107 0.000 3.064 157 D HA 0.218 4.858 4.640 0.000 0.000 0.288 157 D C -1.760 174.399 176.300 -0.235 0.000 1.140 157 D CA -0.633 53.276 54.000 -0.151 0.000 0.725 157 D CB 0.477 41.222 40.800 -0.090 0.000 1.295 157 D HN 0.043 nan 8.370 nan 0.000 0.448 158 F N 0.598 120.449 119.950 -0.165 0.000 2.377 158 F HA 0.647 5.174 4.527 0.000 0.000 0.328 158 F C 0.433 175.802 175.800 -0.718 0.000 1.094 158 F CA -0.447 57.275 58.000 -0.463 0.000 1.093 158 F CB 0.983 39.866 39.000 -0.194 0.000 1.214 158 F HN 0.146 nan 8.300 nan 0.000 0.518 159 L N 1.886 122.497 121.223 -1.021 0.000 2.388 159 L HA 0.903 5.243 4.340 0.000 0.000 0.264 159 L C -1.173 175.480 176.870 -0.361 0.000 0.998 159 L CA -0.428 54.051 54.840 -0.602 0.000 0.817 159 L CB 1.806 43.510 42.059 -0.592 0.000 1.338 159 L HN 0.727 nan 8.230 nan 0.000 0.414 160 A N 2.628 125.347 122.820 -0.168 0.000 2.601 160 A HA 1.011 5.331 4.320 0.000 0.000 0.291 160 A C -1.818 175.746 177.584 -0.034 0.000 1.075 160 A CA -0.015 51.985 52.037 -0.062 0.000 0.671 160 A CB 1.202 20.175 19.000 -0.044 0.000 1.277 160 A HN 1.543 nan 8.150 nan 0.000 0.417 161 A N -0.394 122.428 122.820 0.003 0.000 2.593 161 A HA 0.951 5.271 4.320 0.000 0.000 0.290 161 A C -1.451 176.143 177.584 0.017 0.000 1.126 161 A CA -0.267 51.775 52.037 0.009 0.000 0.695 161 A CB 1.356 20.364 19.000 0.014 0.000 1.290 161 A HN 2.297 nan 8.150 nan 0.000 0.414 162 I N -0.104 120.475 120.570 0.016 0.000 2.828 162 I HA 0.495 4.665 4.170 0.000 0.000 0.295 162 I C -0.169 175.953 176.117 0.009 0.000 1.459 162 I CA 0.295 61.603 61.300 0.013 0.000 1.015 162 I CB 2.271 40.277 38.000 0.010 0.000 1.345 162 I HN 0.977 nan 8.210 nan 0.000 0.449 163 S N 5.461 121.164 115.700 0.004 0.000 2.646 163 S HA 0.917 5.387 4.470 0.000 0.000 0.276 163 S C -0.592 174.000 174.600 -0.014 0.000 1.222 163 S CA -0.553 57.642 58.200 -0.008 0.000 1.014 163 S CB 1.861 65.057 63.200 -0.007 0.000 0.991 163 S HN 0.914 nan 8.310 nan 0.000 0.533 164 V N 0.156 120.051 119.914 -0.032 0.000 3.120 164 V HA 0.860 4.980 4.120 0.000 0.000 0.303 164 V C -0.099 175.953 176.094 -0.069 0.000 1.238 164 V CA 0.417 62.693 62.300 -0.040 0.000 1.008 164 V CB 1.946 33.748 31.823 -0.036 0.000 1.064 164 V HN 1.487 nan 8.190 nan 0.000 0.434 165 G N 3.365 112.122 108.800 -0.071 0.000 2.548 165 G HA2 0.619 4.579 3.960 0.000 0.000 0.301 165 G HA3 0.619 4.579 3.960 0.000 0.000 0.301 165 G C -2.062 172.789 174.900 -0.082 0.000 1.349 165 G CA -0.576 44.468 45.100 -0.092 0.000 0.792 165 G HN 0.767 nan 8.290 nan 0.000 0.481 166 I N 0.840 121.362 120.570 -0.081 0.000 2.436 166 I HA 0.317 4.487 4.170 0.000 0.000 0.289 166 I C -1.370 174.723 176.117 -0.041 0.000 1.010 166 I CA -0.589 60.675 61.300 -0.060 0.000 1.098 166 I CB 2.165 40.132 38.000 -0.055 0.000 1.266 166 I HN 0.456 nan 8.210 nan 0.000 0.434 167 D N 5.407 125.788 120.400 -0.033 0.000 2.280 167 D HA 0.173 4.813 4.640 0.000 0.000 0.236 167 D C 0.930 177.220 176.300 -0.015 0.000 1.082 167 D CA -0.454 53.534 54.000 -0.020 0.000 0.834 167 D CB 1.527 42.319 40.800 -0.014 0.000 1.100 167 D HN 0.307 nan 8.370 nan 0.000 0.486 168 K N 2.674 123.068 120.400 -0.009 0.000 2.137 168 K HA -0.253 4.067 4.320 0.000 0.000 0.216 168 K C -0.005 176.592 176.600 -0.005 0.000 1.052 168 K CA 1.843 58.128 56.287 -0.004 0.000 0.939 168 K CB -0.013 32.487 32.500 -0.000 0.000 0.724 168 K HN 0.663 nan 8.250 nan 0.000 0.465 169 E N -0.957 119.240 120.200 -0.004 0.000 3.786 169 E HA 0.168 4.518 4.350 0.000 0.000 0.215 169 E C -0.281 176.313 176.600 -0.010 0.000 1.188 169 E CA -0.132 56.265 56.400 -0.005 0.000 1.248 169 E CB 0.896 30.596 29.700 0.001 0.000 1.260 169 E HN 0.281 nan 8.360 nan 0.000 0.426 170 Q N -0.086 119.705 119.800 -0.015 0.000 1.262 170 Q HA 0.072 4.412 4.340 0.000 0.000 0.128 170 Q C 0.640 176.621 176.000 -0.032 0.000 0.660 170 Q CA 0.488 56.281 55.803 -0.017 0.000 0.607 170 Q CB 0.506 29.232 28.738 -0.020 0.000 1.076 170 Q HN 0.505 nan 8.270 nan 0.000 0.323 171 G N 1.455 110.231 108.800 -0.040 0.000 2.562 171 G HA2 -0.312 3.648 3.960 0.000 0.000 0.250 171 G HA3 -0.312 3.648 3.960 0.000 0.000 0.250 171 G C -0.110 174.741 174.900 -0.082 0.000 1.269 171 G CA -0.237 44.824 45.100 -0.066 0.000 0.919 171 G HN 0.267 nan 8.290 nan 0.000 0.574 172 I N 0.847 121.341 120.570 -0.127 0.000 2.775 172 I HA 0.275 4.445 4.170 0.000 0.000 0.290 172 I C 0.645 176.704 176.117 -0.098 0.000 1.203 172 I CA 0.627 61.852 61.300 -0.126 0.000 1.433 172 I CB 0.015 37.916 38.000 -0.165 0.000 1.354 172 I HN 0.378 nan 8.210 nan 0.000 0.579 173 L N 6.758 127.954 121.223 -0.045 0.000 2.436 173 L HA 0.446 4.786 4.340 0.000 0.000 0.268 173 L C -0.868 176.006 176.870 0.006 0.000 0.974 173 L CA -0.790 54.053 54.840 0.005 0.000 0.826 173 L CB 2.241 44.300 42.059 0.001 0.000 1.291 173 L HN 0.402 nan 8.230 nan 0.000 0.406 174 L N 3.436 124.679 121.223 0.033 0.000 2.295 174 L HA 0.484 4.824 4.340 0.000 0.000 0.285 174 L C -0.200 176.678 176.870 0.014 0.000 1.035 174 L CA 0.405 55.258 54.840 0.022 0.000 0.806 174 L CB 1.001 43.082 42.059 0.037 0.000 1.214 174 L HN 0.640 nan 8.230 nan 0.000 0.426 175 D N 3.535 123.938 120.400 0.006 0.000 3.187 175 D HA -0.193 4.447 4.640 0.000 0.000 0.244 175 D C -0.752 175.554 176.300 0.009 0.000 1.114 175 D CA 0.763 54.766 54.000 0.006 0.000 0.920 175 D CB -0.601 40.201 40.800 0.004 0.000 0.970 175 D HN 0.513 nan 8.370 nan 0.000 0.418 176 L N 0.860 122.086 121.223 0.006 0.000 2.476 176 L HA 0.290 4.630 4.340 0.000 0.000 0.264 176 L C 1.508 178.392 176.870 0.023 0.000 1.224 176 L CA -0.425 54.420 54.840 0.009 0.000 0.821 176 L CB 0.176 42.230 42.059 -0.009 0.000 1.101 176 L HN 0.423 nan 8.230 nan 0.000 0.488 177 N N -1.191 117.529 118.700 0.034 0.000 2.815 177 N HA 0.102 4.842 4.740 0.000 0.000 0.315 177 N C 0.474 176.026 175.510 0.071 0.000 1.320 177 N CA -0.752 52.337 53.050 0.065 0.000 0.846 177 N CB 0.109 38.641 38.487 0.075 0.000 1.344 177 N HN 0.538 nan 8.380 nan 0.000 0.593 178 Y N -0.047 120.262 120.300 0.015 0.000 2.151 178 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 178 Y C 1.677 177.583 175.900 0.010 0.000 1.166 178 Y CA 2.155 60.262 58.100 0.012 0.000 1.163 178 Y CB -0.214 38.251 38.460 0.008 0.000 0.974 178 Y HN 0.702 nan 8.280 nan 0.000 0.511 179 E N -0.012 120.192 120.200 0.006 0.000 2.021 179 E HA -0.267 4.083 4.350 0.000 0.000 0.200 179 E C 2.111 178.653 176.600 -0.096 0.000 1.015 179 E CA 2.040 58.411 56.400 -0.049 0.000 0.824 179 E CB -0.272 29.439 29.700 0.018 0.000 0.762 179 E HN 0.628 nan 8.360 nan 0.000 0.454 180 E N 0.698 120.883 120.200 -0.026 0.000 2.031 180 E HA -0.215 4.135 4.350 0.000 0.000 0.193 180 E C 2.042 178.596 176.600 -0.076 0.000 0.994 180 E CA 1.111 57.499 56.400 -0.020 0.000 0.800 180 E CB -0.183 29.527 29.700 0.016 0.000 0.752 180 E HN 0.230 nan 8.360 nan 0.000 0.447 181 D N 0.593 120.933 120.400 -0.101 0.000 2.221 181 D HA -0.144 4.496 4.640 0.000 0.000 0.204 181 D C 2.024 178.218 176.300 -0.176 0.000 0.982 181 D CA 0.879 54.810 54.000 -0.115 0.000 0.857 181 D CB 0.052 40.798 40.800 -0.091 0.000 0.934 181 D HN 0.013 nan 8.370 nan 0.000 0.475 182 S N -0.732 114.792 115.700 -0.292 0.000 2.387 182 S HA -0.093 4.377 4.470 0.000 0.000 0.226 182 S C 1.847 176.350 174.600 -0.161 0.000 1.026 182 S CA 1.616 59.625 58.200 -0.319 0.000 0.972 182 S CB -0.073 62.808 63.200 -0.532 0.000 0.814 182 S HN 0.386 nan 8.310 nan 0.000 0.477 183 S N 0.158 115.789 115.700 -0.114 0.000 2.539 183 S HA 0.610 5.081 4.470 0.000 0.000 0.221 183 S C 0.525 175.100 174.600 -0.042 0.000 0.987 183 S CA 0.075 58.239 58.200 -0.060 0.000 0.929 183 S CB 0.133 63.312 63.200 -0.035 0.000 0.832 183 S HN 0.555 nan 8.310 nan 0.000 0.492 184 A N 1.832 124.622 122.820 -0.051 0.000 2.425 184 A HA 0.373 4.693 4.320 0.000 0.000 0.242 184 A C 1.051 178.614 177.584 -0.035 0.000 1.077 184 A CA -0.266 51.747 52.037 -0.041 0.000 0.781 184 A CB 0.239 19.208 19.000 -0.051 0.000 1.020 184 A HN 0.487 nan 8.150 nan 0.000 0.494 185 E N 0.197 120.381 120.200 -0.026 0.000 2.190 185 E HA 0.060 4.410 4.350 0.000 0.000 0.191 185 E C -0.525 176.067 176.600 -0.013 0.000 0.978 185 E CA 0.746 57.139 56.400 -0.010 0.000 0.839 185 E CB 0.210 29.912 29.700 0.004 0.000 0.787 185 E HN 0.374 nan 8.360 nan 0.000 0.473 186 V N 2.647 122.532 119.914 -0.048 0.000 2.380 186 V HA 0.153 4.273 4.120 0.000 0.000 0.286 186 V C -0.458 175.555 176.094 -0.136 0.000 1.015 186 V CA -0.861 61.376 62.300 -0.105 0.000 0.834 186 V CB 1.580 33.295 31.823 -0.180 0.000 1.009 186 V HN 0.029 nan 8.190 nan 0.000 0.428 187 D N 4.250 124.583 120.400 -0.112 0.000 2.313 187 D HA 0.624 5.264 4.640 0.000 0.000 0.247 187 D C -0.478 175.740 176.300 -0.135 0.000 1.094 187 D CA -0.226 53.716 54.000 -0.097 0.000 0.925 187 D CB 1.704 42.468 40.800 -0.061 0.000 1.188 187 D HN 0.528 nan 8.370 nan 0.000 0.430 188 M N 2.758 122.291 119.600 -0.111 0.000 2.396 188 M HA 0.142 4.622 4.480 0.000 0.000 0.222 188 M C -2.015 174.245 176.300 -0.067 0.000 0.972 188 M CA -0.612 54.617 55.300 -0.118 0.000 0.887 188 M CB 0.948 33.431 32.600 -0.196 0.000 2.378 188 M HN 0.160 nan 8.290 nan 0.000 0.446 189 N N 3.313 121.987 118.700 -0.043 0.000 2.479 189 N HA 0.613 5.353 4.740 0.000 0.000 0.285 189 N C -1.269 174.244 175.510 0.005 0.000 1.075 189 N CA -0.286 52.754 53.050 -0.017 0.000 0.967 189 N CB 2.266 40.744 38.487 -0.015 0.000 1.137 189 N HN 0.395 nan 8.380 nan 0.000 0.472 190 V N 3.069 123.002 119.914 0.031 0.000 2.638 190 V HA 0.503 4.623 4.120 0.000 0.000 0.306 190 V C -0.141 175.999 176.094 0.077 0.000 1.052 190 V CA -0.693 61.659 62.300 0.087 0.000 0.885 190 V CB 1.787 33.688 31.823 0.131 0.000 0.999 190 V HN 0.480 nan 8.190 nan 0.000 0.424 191 I N 5.583 126.213 120.570 0.100 0.000 2.410 191 I HA 0.586 4.756 4.170 0.000 0.000 0.286 191 I C -0.267 175.869 176.117 0.031 0.000 1.009 191 I CA -0.159 61.167 61.300 0.044 0.000 1.111 191 I CB 1.644 39.661 38.000 0.027 0.000 1.262 191 I HN 0.481 nan 8.210 nan 0.000 0.443 192 M N 3.801 123.366 119.600 -0.058 0.000 2.775 192 M HA 0.564 5.044 4.480 0.000 0.000 0.296 192 M C -0.051 176.163 176.300 -0.144 0.000 1.248 192 M CA -0.696 54.514 55.300 -0.150 0.000 0.800 192 M CB 2.688 35.112 32.600 -0.293 0.000 1.765 192 M HN 0.594 nan 8.290 nan 0.000 0.472 193 T N -2.425 112.036 114.554 -0.156 0.000 2.938 193 T HA 0.525 4.875 4.350 0.000 0.000 0.285 193 T C 0.958 175.603 174.700 -0.092 0.000 1.028 193 T CA -0.313 61.713 62.100 -0.124 0.000 1.005 193 T CB 1.282 70.090 68.868 -0.099 0.000 1.157 193 T HN 0.779 nan 8.240 nan 0.000 0.550 194 G N 0.544 109.331 108.800 -0.022 0.000 2.422 194 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 194 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 194 G C 1.477 176.371 174.900 -0.009 0.000 1.146 194 G CA 0.845 45.963 45.100 0.031 0.000 0.769 194 G HN 1.032 nan 8.290 nan 0.000 0.547 195 S N 0.171 115.857 115.700 -0.023 0.000 2.803 195 S HA 0.341 4.811 4.470 0.000 0.000 0.226 195 S C 1.705 176.262 174.600 -0.072 0.000 0.962 195 S CA 0.741 58.920 58.200 -0.035 0.000 0.968 195 S CB -0.558 62.625 63.200 -0.028 0.000 0.786 195 S HN 1.483 nan 8.310 nan 0.000 0.527 196 G N 1.465 110.199 108.800 -0.110 0.000 2.225 196 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 196 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 196 G C 0.035 174.779 174.900 -0.260 0.000 1.024 196 G CA 0.200 45.192 45.100 -0.179 0.000 0.784 196 G HN 0.649 nan 8.290 nan 0.000 0.507 197 R N -1.410 118.949 120.500 -0.235 0.000 2.828 197 R HA 0.682 5.022 4.340 0.000 0.000 0.264 197 R C -0.423 175.694 176.300 -0.305 0.000 1.022 197 R CA -0.908 55.061 56.100 -0.217 0.000 1.021 197 R CB 0.985 31.245 30.300 -0.068 0.000 1.163 197 R HN 0.079 nan 8.270 nan 0.000 0.494 198 F N 0.145 120.085 119.950 -0.016 0.000 2.396 198 F HA 0.142 4.669 4.527 0.000 0.000 0.343 198 F C 1.299 177.087 175.800 -0.021 0.000 1.104 198 F CA -0.381 57.608 58.000 -0.018 0.000 1.161 198 F CB 1.287 40.279 39.000 -0.012 0.000 1.146 198 F HN 0.186 nan 8.300 nan 0.000 0.522 199 V N 0.710 120.714 119.914 0.150 0.000 2.922 199 V HA 0.113 4.233 4.120 0.000 0.000 0.242 199 V C -0.097 176.045 176.094 0.079 0.000 1.094 199 V CA 0.524 62.867 62.300 0.073 0.000 1.106 199 V CB 0.384 32.218 31.823 0.017 0.000 0.799 199 V HN 0.782 nan 8.190 nan 0.000 0.474 200 E N -0.539 119.724 120.200 0.106 0.000 2.363 200 E HA 0.529 4.879 4.350 0.000 0.000 0.281 200 E C -2.163 174.481 176.600 0.073 0.000 0.953 200 E CA -0.575 55.865 56.400 0.065 0.000 0.778 200 E CB 2.202 31.921 29.700 0.031 0.000 1.220 200 E HN 0.057 nan 8.360 nan 0.000 0.431 201 L N 3.365 124.595 121.223 0.012 0.000 2.406 201 L HA 0.441 4.781 4.340 0.000 0.000 0.272 201 L C -1.610 175.244 176.870 -0.026 0.000 0.980 201 L CA -0.071 54.752 54.840 -0.028 0.000 0.831 201 L CB 1.754 43.727 42.059 -0.143 0.000 1.253 201 L HN 0.612 nan 8.230 nan 0.000 0.406 202 Q N 3.772 123.559 119.800 -0.021 0.000 2.337 202 Q HA 0.704 5.044 4.340 0.000 0.000 0.264 202 Q C -1.221 174.759 176.000 -0.033 0.000 1.007 202 Q CA -0.585 55.208 55.803 -0.017 0.000 0.727 202 Q CB 1.685 30.416 28.738 -0.013 0.000 1.256 202 Q HN 0.842 nan 8.270 nan 0.000 0.467 203 G N 1.348 110.136 108.800 -0.019 0.000 2.590 203 G HA2 0.565 4.525 3.960 0.000 0.000 0.310 203 G HA3 0.565 4.525 3.960 0.000 0.000 0.310 203 G C -1.339 173.573 174.900 0.020 0.000 1.347 203 G CA -0.414 44.641 45.100 -0.075 0.000 0.963 203 G HN 0.356 nan 8.290 nan 0.000 0.494 204 T N 0.120 114.660 114.554 -0.024 0.000 2.991 204 T HA 0.608 4.958 4.350 0.000 0.000 0.303 204 T C 0.154 174.897 174.700 0.071 0.000 1.015 204 T CA -0.073 62.073 62.100 0.077 0.000 1.007 204 T CB 1.192 70.086 68.868 0.042 0.000 1.034 204 T HN 0.909 nan 8.240 nan 0.000 0.446 205 G N 3.248 112.173 108.800 0.207 0.000 2.571 205 G HA2 0.323 4.283 3.960 0.000 0.000 0.327 205 G HA3 0.323 4.283 3.960 0.000 0.000 0.327 205 G C 0.568 175.524 174.900 0.094 0.000 1.008 205 G CA -0.362 44.842 45.100 0.173 0.000 1.136 205 G HN 0.905 nan 8.290 nan 0.000 0.444 206 E N 1.861 122.089 120.200 0.047 0.000 2.015 206 E HA -0.126 4.224 4.350 0.000 0.000 0.191 206 E C 1.721 178.337 176.600 0.026 0.000 0.991 206 E CA 0.929 57.346 56.400 0.029 0.000 0.802 206 E CB 0.158 29.864 29.700 0.011 0.000 0.759 206 E HN 0.442 nan 8.360 nan 0.000 0.447 207 E N 0.901 121.113 120.200 0.021 0.000 1.996 207 E HA -0.083 4.267 4.350 0.000 0.000 0.197 207 E C 1.216 177.831 176.600 0.026 0.000 1.002 207 E CA 1.109 57.519 56.400 0.017 0.000 0.840 207 E CB -0.617 29.090 29.700 0.011 0.000 0.786 207 E HN 0.323 nan 8.360 nan 0.000 0.469 208 A N 0.485 123.327 122.820 0.037 0.000 3.369 208 A HA 0.492 4.812 4.320 0.000 0.000 0.186 208 A C 0.405 178.033 177.584 0.073 0.000 1.849 208 A CA 0.494 52.557 52.037 0.044 0.000 0.881 208 A CB 0.176 19.201 19.000 0.041 0.000 1.850 208 A HN 0.350 nan 8.150 nan 0.000 0.656 209 T N -2.595 112.009 114.554 0.083 0.000 2.883 209 T HA 0.653 5.003 4.350 0.000 0.000 0.301 209 T C -0.662 174.135 174.700 0.162 0.000 1.158 209 T CA -0.527 61.631 62.100 0.097 0.000 1.007 209 T CB 1.123 69.971 68.868 -0.034 0.000 1.186 209 T HN 1.109 nan 8.240 nan 0.000 0.499 210 F N -0.050 119.887 119.950 -0.021 0.000 2.557 210 F HA 0.904 5.431 4.527 0.000 0.000 0.336 210 F C 0.247 176.033 175.800 -0.023 0.000 1.058 210 F CA -1.294 56.692 58.000 -0.023 0.000 0.988 210 F CB 0.934 39.919 39.000 -0.026 0.000 1.275 210 F HN 0.876 nan 8.300 nan 0.000 0.488 211 S N 0.276 116.035 115.700 0.099 0.000 2.739 211 S HA 0.499 4.969 4.470 0.000 0.000 0.306 211 S C 0.808 175.439 174.600 0.051 0.000 1.115 211 S CA -0.950 57.248 58.200 -0.005 0.000 0.985 211 S CB 1.756 64.961 63.200 0.008 0.000 1.133 211 S HN 0.675 nan 8.310 nan 0.000 0.541 212 R N 0.605 121.107 120.500 0.003 0.000 2.127 212 R HA -0.070 4.270 4.340 0.000 0.000 0.238 212 R C 1.974 178.300 176.300 0.044 0.000 1.134 212 R CA 1.620 57.733 56.100 0.022 0.000 0.975 212 R CB -0.702 29.595 30.300 -0.004 0.000 0.865 212 R HN 0.843 nan 8.270 nan 0.000 0.447 213 E N 0.338 120.560 120.200 0.037 0.000 2.028 213 E HA -0.145 4.205 4.350 0.000 0.000 0.190 213 E C 1.347 177.975 176.600 0.046 0.000 0.984 213 E CA 1.071 57.491 56.400 0.032 0.000 0.800 213 E CB 0.140 29.851 29.700 0.020 0.000 0.758 213 E HN 0.204 nan 8.360 nan 0.000 0.448 214 D N 0.785 121.230 120.400 0.074 0.000 2.106 214 D HA -0.209 4.431 4.640 0.000 0.000 0.191 214 D C 2.042 178.382 176.300 0.067 0.000 0.997 214 D CA 0.760 54.806 54.000 0.075 0.000 0.834 214 D CB -0.529 40.357 40.800 0.144 0.000 0.956 214 D HN 0.113 nan 8.370 nan 0.000 0.448 215 L N 1.730 123.046 121.223 0.155 0.000 1.978 215 L HA -0.219 4.121 4.340 0.000 0.000 0.218 215 L C 1.611 178.504 176.870 0.037 0.000 1.075 215 L CA 1.837 56.745 54.840 0.114 0.000 0.767 215 L CB -0.832 41.355 42.059 0.213 0.000 0.890 215 L HN -0.001 nan 8.230 nan 0.000 0.434 216 N N -0.238 118.487 118.700 0.042 0.000 2.348 216 N HA -0.140 4.600 4.740 0.000 0.000 0.185 216 N C 1.642 177.165 175.510 0.022 0.000 1.019 216 N CA 1.264 54.332 53.050 0.030 0.000 0.880 216 N CB -0.380 38.124 38.487 0.028 0.000 0.965 216 N HN 0.636 nan 8.380 nan 0.000 0.437 217 G N 1.558 110.364 108.800 0.010 0.000 2.404 217 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 217 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 217 G C 1.734 176.625 174.900 -0.016 0.000 1.189 217 G CA 0.150 45.245 45.100 -0.009 0.000 0.789 217 G HN 0.154 nan 8.290 nan 0.000 0.533 218 L N 0.109 121.313 121.223 -0.032 0.000 1.989 218 L HA -0.077 4.263 4.340 0.000 0.000 0.211 218 L C 2.965 179.835 176.870 -0.001 0.000 1.071 218 L CA 0.784 55.598 54.840 -0.043 0.000 0.749 218 L CB -0.646 41.353 42.059 -0.101 0.000 0.890 218 L HN 0.159 nan 8.230 nan 0.000 0.431 219 L N -0.170 121.066 121.223 0.021 0.000 2.043 219 L HA -0.200 4.140 4.340 0.000 0.000 0.212 219 L C 2.662 179.600 176.870 0.113 0.000 1.075 219 L CA 1.533 56.432 54.840 0.099 0.000 0.752 219 L CB -1.144 40.978 42.059 0.105 0.000 0.891 219 L HN 0.374 nan 8.230 nan 0.000 0.432 220 G N -0.371 108.470 108.800 0.068 0.000 2.408 220 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 220 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 220 G C 1.549 176.470 174.900 0.035 0.000 1.150 220 G CA 0.526 45.657 45.100 0.051 0.000 0.776 220 G HN 0.189 nan 8.290 nan 0.000 0.542 221 L N 1.213 122.451 121.223 0.025 0.000 2.044 221 L HA 0.263 4.603 4.340 0.000 0.000 0.205 221 L C 3.115 179.998 176.870 0.022 0.000 1.075 221 L CA 1.972 56.824 54.840 0.021 0.000 0.747 221 L CB -0.783 41.280 42.059 0.007 0.000 0.903 221 L HN 0.224 nan 8.230 nan 0.000 0.435 222 A N -0.616 122.221 122.820 0.028 0.000 1.865 222 A HA -0.325 3.995 4.320 0.000 0.000 0.217 222 A C 2.298 179.893 177.584 0.018 0.000 1.191 222 A CA 2.031 54.086 52.037 0.031 0.000 0.623 222 A CB -0.937 18.098 19.000 0.059 0.000 0.826 222 A HN 0.599 nan 8.150 nan 0.000 0.444 223 E N -0.274 119.939 120.200 0.023 0.000 2.114 223 E HA -0.285 4.065 4.350 0.000 0.000 0.199 223 E C 2.140 178.721 176.600 -0.031 0.000 1.008 223 E CA 1.775 58.156 56.400 -0.031 0.000 0.810 223 E CB -0.119 29.564 29.700 -0.027 0.000 0.739 223 E HN 0.525 nan 8.360 nan 0.000 0.456 224 K N -0.027 120.368 120.400 -0.008 0.000 2.026 224 K HA -0.137 4.183 4.320 0.000 0.000 0.208 224 K C 2.137 178.729 176.600 -0.012 0.000 1.048 224 K CA 1.619 57.901 56.287 -0.008 0.000 0.929 224 K CB -0.612 31.893 32.500 0.007 0.000 0.713 224 K HN 0.266 nan 8.250 nan 0.000 0.439 225 G N 1.656 110.453 108.800 -0.005 0.000 2.418 225 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 225 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 225 G C 1.724 176.615 174.900 -0.015 0.000 1.158 225 G CA 0.839 45.935 45.100 -0.006 0.000 0.771 225 G HN 0.310 nan 8.290 nan 0.000 0.545 226 I N 0.157 120.713 120.570 -0.023 0.000 2.264 226 I HA -0.189 3.981 4.170 0.000 0.000 0.248 226 I C 2.984 179.070 176.117 -0.051 0.000 1.111 226 I CA 0.905 62.183 61.300 -0.037 0.000 1.382 226 I CB -0.170 37.795 38.000 -0.057 0.000 1.060 226 I HN 0.125 nan 8.210 nan 0.000 0.418 227 Q N 0.514 120.281 119.800 -0.055 0.000 2.124 227 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 227 Q C 2.011 177.980 176.000 -0.053 0.000 0.977 227 Q CA 1.500 57.267 55.803 -0.060 0.000 0.850 227 Q CB -0.300 28.407 28.738 -0.052 0.000 0.901 227 Q HN 0.540 nan 8.270 nan 0.000 0.429 228 E N -0.018 120.161 120.200 -0.035 0.000 2.110 228 E HA -0.139 4.211 4.350 0.000 0.000 0.193 228 E C 2.054 178.643 176.600 -0.018 0.000 0.988 228 E CA 0.586 56.971 56.400 -0.026 0.000 0.804 228 E CB 0.032 29.721 29.700 -0.018 0.000 0.745 228 E HN 0.264 nan 8.360 nan 0.000 0.458 229 L N 0.480 121.696 121.223 -0.011 0.000 2.027 229 L HA -0.155 4.185 4.340 0.000 0.000 0.206 229 L C 2.423 179.291 176.870 -0.004 0.000 1.074 229 L CA 0.847 55.703 54.840 0.027 0.000 0.745 229 L CB -0.269 41.814 42.059 0.040 0.000 0.898 229 L HN 0.248 nan 8.230 nan 0.000 0.433 230 I N -0.294 120.226 120.570 -0.082 0.000 2.454 230 I HA -0.280 3.890 4.170 0.000 0.000 0.254 230 I C 1.905 177.853 176.117 -0.281 0.000 1.156 230 I CA 0.849 62.022 61.300 -0.212 0.000 1.433 230 I CB -0.440 37.427 38.000 -0.221 0.000 1.082 230 I HN 0.308 nan 8.210 nan 0.000 0.432 231 D N 1.469 121.776 120.400 -0.155 0.000 2.075 231 D HA -0.143 4.497 4.640 0.000 0.000 0.196 231 D C 2.131 178.373 176.300 -0.097 0.000 0.985 231 D CA 1.252 55.173 54.000 -0.132 0.000 0.834 231 D CB -0.230 40.529 40.800 -0.067 0.000 0.987 231 D HN 0.224 nan 8.370 nan 0.000 0.452 232 K N 0.441 120.836 120.400 -0.008 0.000 2.173 232 K HA -0.221 4.099 4.320 0.000 0.000 0.207 232 K C 2.165 178.805 176.600 0.066 0.000 1.046 232 K CA 1.065 57.407 56.287 0.092 0.000 0.929 232 K CB -0.112 32.513 32.500 0.208 0.000 0.720 232 K HN 0.188 nan 8.250 nan 0.000 0.453 233 Q N 1.016 120.785 119.800 -0.052 0.000 2.079 233 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 233 Q C 1.705 177.555 176.000 -0.251 0.000 0.974 233 Q CA 1.475 57.151 55.803 -0.212 0.000 0.840 233 Q CB 0.214 28.819 28.738 -0.222 0.000 0.898 233 Q HN 0.213 nan 8.270 nan 0.000 0.430 234 K N 0.261 120.448 120.400 -0.355 0.000 2.025 234 K HA -0.195 4.125 4.320 0.000 0.000 0.207 234 K C 2.071 178.631 176.600 -0.068 0.000 1.049 234 K CA 1.670 57.797 56.287 -0.266 0.000 0.933 234 K CB -0.103 32.220 32.500 -0.295 0.000 0.714 234 K HN 0.401 nan 8.250 nan 0.000 0.438 235 E N 0.932 121.100 120.200 -0.053 0.000 2.017 235 E HA -0.181 4.170 4.350 0.000 0.000 0.193 235 E C 2.073 178.674 176.600 0.002 0.000 0.997 235 E CA 1.482 57.877 56.400 -0.008 0.000 0.804 235 E CB -0.657 29.046 29.700 0.005 0.000 0.757 235 E HN -0.041 nan 8.360 nan 0.000 0.448 236 V N 1.575 121.488 119.914 -0.002 0.000 2.231 236 V HA -0.295 3.825 4.120 0.000 0.000 0.248 236 V C 2.571 178.648 176.094 -0.028 0.000 1.054 236 V CA 2.032 64.328 62.300 -0.007 0.000 1.015 236 V CB -0.705 31.096 31.823 -0.038 0.000 0.638 236 V HN 0.239 nan 8.190 nan 0.000 0.444 237 L N 0.514 121.710 121.223 -0.046 0.000 2.013 237 L HA -0.018 4.322 4.340 0.000 0.000 0.212 237 L C 1.939 178.820 176.870 0.019 0.000 1.073 237 L CA 2.386 57.220 54.840 -0.010 0.000 0.753 237 L CB -1.369 40.733 42.059 0.071 0.000 0.890 237 L HN 0.512 nan 8.230 nan 0.000 0.432 238 G N -0.816 108.006 108.800 0.037 0.000 2.987 238 G HA2 -0.512 3.448 3.960 0.000 0.000 0.363 238 G HA3 -0.512 3.448 3.960 0.000 0.000 0.363 238 G C 0.993 175.917 174.900 0.039 0.000 1.224 238 G CA 0.950 46.073 45.100 0.039 0.000 1.042 238 G HN 0.459 nan 8.290 nan 0.000 0.644 239 D N 0.224 120.637 120.400 0.022 0.000 2.324 239 D HA 0.169 4.809 4.640 0.000 0.000 0.212 239 D C 2.613 178.916 176.300 0.005 0.000 0.984 239 D CA 1.067 55.076 54.000 0.015 0.000 0.885 239 D CB -0.703 40.104 40.800 0.011 0.000 0.996 239 D HN 0.355 nan 8.370 nan 0.000 0.505 240 S N 0.225 115.924 115.700 -0.002 0.000 2.448 240 S HA -0.166 4.304 4.470 0.000 0.000 0.247 240 S C 0.722 175.306 174.600 -0.027 0.000 1.033 240 S CA 0.783 58.973 58.200 -0.016 0.000 1.003 240 S CB -0.103 63.081 63.200 -0.028 0.000 0.786 240 S HN 0.192 nan 8.310 nan 0.000 0.495 241 L N 1.423 122.634 121.223 -0.020 0.000 2.464 241 L HA 0.485 4.825 4.340 0.000 0.000 0.266 241 L C -2.383 174.477 176.870 -0.015 0.000 0.965 241 L CA -1.851 52.968 54.840 -0.034 0.000 0.833 241 L CB 1.496 43.514 42.059 -0.068 0.000 1.296 241 L HN -0.195 nan 8.230 nan 0.000 0.405 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 242 P CB 0.000 31.692 31.700 -0.014 0.000 0.726