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 1xse_1_B DATA FIRST_RESID 24 DATA SEQUENCE NEKFRPEMLQ GKKVIVTGAS KGIGREIAYH LAKMGAHVVV TARSKEALQK DATA SEQUENCE VVARCLELGA ASAHYIAGSM EDMTFAEEFV AEAGNLMGGL DMLILNHVLY DATA SEQUENCE NRLTFFHGEI DNVRKSMEVN FHSFVVLSVA AMPMLMQSQG SIAVVSSVAG DATA SEQUENCE KITYPLIAPY SASKFALDGF FSTLRSEFLV NKVNVSITLC ILGLIDTETA DATA SEQUENCE IKATSGIYLG PASPKEECAL EIIKGTALRQ DEMYYVGSRW VPYLLGNPGR DATA SEQUENCE KIMEFLSAAE YNWDNVLSNE KLYG 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.527 175.510 0.029 0.000 1.280 24 N CA 0.000 53.062 53.050 0.020 0.000 0.885 24 N CB 0.000 38.501 38.487 0.024 0.000 1.341 25 E N -0.182 120.035 120.200 0.028 0.000 2.444 25 E HA 0.280 4.628 4.350 -0.004 0.000 0.203 25 E C -0.022 176.608 176.600 0.050 0.000 0.847 25 E CA 0.240 56.660 56.400 0.035 0.000 1.142 25 E CB 0.804 30.518 29.700 0.024 0.000 1.125 25 E HN 0.212 nan 8.360 nan 0.000 0.521 26 K N 0.453 120.881 120.400 0.046 0.000 2.118 26 K HA 0.285 4.603 4.320 -0.004 0.000 0.254 26 K C -0.932 175.726 176.600 0.097 0.000 0.961 26 K CA -0.757 55.571 56.287 0.068 0.000 0.876 26 K CB 0.793 33.316 32.500 0.039 0.000 1.077 26 K HN -0.087 nan 8.250 nan 0.000 0.440 27 F N 3.275 123.223 119.950 -0.004 0.000 2.471 27 F HA 0.245 4.770 4.527 -0.003 0.000 0.353 27 F C -0.254 175.541 175.800 -0.008 0.000 1.113 27 F CA 0.098 58.092 58.000 -0.009 0.000 1.262 27 F CB 0.598 39.588 39.000 -0.017 0.000 1.146 27 F HN 0.350 nan 8.300 nan 0.000 0.578 28 R N 6.235 126.085 120.500 -1.083 0.000 2.628 28 R HA 0.277 4.615 4.340 -0.004 0.000 0.288 28 R C -2.158 173.343 176.300 -1.332 0.000 0.980 28 R CA -2.148 53.430 56.100 -0.870 0.000 0.891 28 R CB 1.334 31.389 30.300 -0.409 0.000 1.188 28 R HN 0.304 nan 8.270 nan 0.000 0.450 29 P HA -0.104 nan 4.420 nan 0.000 0.219 29 P C 0.397 177.565 177.300 -0.220 0.000 1.146 29 P CA 1.052 63.945 63.100 -0.345 0.000 0.808 29 P CB 0.493 32.154 31.700 -0.066 0.000 0.779 30 E N -1.125 118.935 120.200 -0.234 0.000 2.331 30 E HA -0.118 4.230 4.350 -0.004 0.000 0.199 30 E C 1.785 178.324 176.600 -0.102 0.000 1.008 30 E CA 0.952 57.274 56.400 -0.130 0.000 0.843 30 E CB -0.885 28.745 29.700 -0.117 0.000 0.761 30 E HN 0.322 nan 8.360 nan 0.000 0.507 31 M N -0.468 119.040 119.600 -0.154 0.000 2.549 31 M HA -0.060 4.417 4.480 -0.004 0.000 0.260 31 M C 0.690 177.022 176.300 0.052 0.000 1.076 31 M CA 0.678 55.952 55.300 -0.045 0.000 1.090 31 M CB 0.260 32.844 32.600 -0.027 0.000 1.418 31 M HN 0.098 nan 8.290 nan 0.000 0.486 32 L N -0.463 120.805 121.223 0.074 0.000 2.693 32 L HA 0.184 4.522 4.340 -0.004 0.000 0.235 32 L C 0.948 177.851 176.870 0.055 0.000 1.127 32 L CA 0.447 55.344 54.840 0.095 0.000 0.914 32 L CB -0.631 41.515 42.059 0.146 0.000 1.193 32 L HN 0.326 nan 8.230 nan 0.000 0.502 33 Q N 0.898 120.714 119.800 0.025 0.000 2.239 33 Q HA 0.151 4.489 4.340 -0.004 0.000 0.286 33 Q C 1.143 177.155 176.000 0.020 0.000 1.102 33 Q CA 1.043 56.849 55.803 0.005 0.000 0.936 33 Q CB 0.309 29.041 28.738 -0.010 0.000 1.127 33 Q HN 0.518 nan 8.270 nan 0.000 0.380 34 G N 3.609 112.411 108.800 0.004 0.000 2.168 34 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.263 34 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.263 34 G C -0.068 174.954 174.900 0.202 0.000 0.977 34 G CA 0.236 45.384 45.100 0.081 0.000 0.659 34 G HN 0.534 nan 8.290 nan 0.000 0.533 35 K N 0.686 121.163 120.400 0.128 0.000 2.185 35 K HA 0.339 4.657 4.320 -0.004 0.000 0.271 35 K C 0.534 177.228 176.600 0.157 0.000 1.013 35 K CA -0.195 56.165 56.287 0.121 0.000 0.943 35 K CB 0.763 33.312 32.500 0.081 0.000 0.998 35 K HN 0.288 nan 8.250 nan 0.000 0.468 36 K N 2.126 122.592 120.400 0.111 0.000 2.281 36 K HA 0.329 4.646 4.320 -0.004 0.000 0.272 36 K C -0.440 176.200 176.600 0.067 0.000 1.048 36 K CA -0.681 55.664 56.287 0.097 0.000 0.898 36 K CB 0.962 33.470 32.500 0.013 0.000 1.128 36 K HN 0.140 nan 8.250 nan 0.000 0.460 37 V N 4.868 124.834 119.914 0.085 0.000 2.531 37 V HA 0.398 4.516 4.120 -0.004 0.000 0.301 37 V C 0.097 176.238 176.094 0.077 0.000 1.034 37 V CA -0.933 61.406 62.300 0.066 0.000 0.865 37 V CB 1.836 33.699 31.823 0.067 0.000 0.995 37 V HN 0.640 nan 8.190 nan 0.000 0.424 38 I N 4.529 125.140 120.570 0.069 0.000 2.396 38 I HA 0.436 4.604 4.170 -0.004 0.000 0.292 38 I C -0.573 175.600 176.117 0.094 0.000 0.999 38 I CA -0.373 61.003 61.300 0.126 0.000 1.310 38 I CB 1.667 39.763 38.000 0.159 0.000 1.404 38 I HN 0.320 nan 8.210 nan 0.000 0.496 39 V N 4.619 124.601 119.914 0.113 0.000 2.443 39 V HA 0.323 4.441 4.120 -0.004 0.000 0.293 39 V C 0.203 176.316 176.094 0.032 0.000 1.021 39 V CA -0.746 61.579 62.300 0.042 0.000 0.848 39 V CB 1.520 33.358 31.823 0.027 0.000 0.998 39 V HN 0.840 nan 8.190 nan 0.000 0.424 40 T N 0.504 115.045 114.554 -0.022 0.000 2.899 40 T HA 0.581 4.928 4.350 -0.004 0.000 0.284 40 T C 1.019 175.738 174.700 0.032 0.000 1.004 40 T CA 0.299 62.393 62.100 -0.011 0.000 1.043 40 T CB 1.445 70.372 68.868 0.098 0.000 1.013 40 T HN 2.065 nan 8.240 nan 0.000 0.518 41 G N 0.484 109.321 108.800 0.061 0.000 2.338 41 G HA2 0.022 3.980 3.960 -0.004 0.000 0.296 41 G HA3 0.022 3.980 3.960 -0.004 0.000 0.296 41 G C 0.499 175.404 174.900 0.009 0.000 1.040 41 G CA 0.013 45.152 45.100 0.065 0.000 1.004 41 G HN 1.582 nan 8.290 nan 0.000 0.509 42 A N -0.278 122.535 122.820 -0.011 0.000 2.545 42 A HA 0.653 4.971 4.320 -0.004 0.000 0.277 42 A C 1.977 179.522 177.584 -0.065 0.000 1.301 42 A CA 1.266 53.278 52.037 -0.042 0.000 0.935 42 A CB -0.062 18.923 19.000 -0.024 0.000 1.093 42 A HN 1.534 nan 8.150 nan 0.000 0.519 43 S N 0.241 115.912 115.700 -0.049 0.000 2.478 43 S HA 0.121 4.589 4.470 -0.004 0.000 0.222 43 S C 0.849 175.408 174.600 -0.068 0.000 1.008 43 S CA 0.643 58.808 58.200 -0.059 0.000 0.928 43 S CB -0.171 62.999 63.200 -0.049 0.000 0.781 43 S HN 0.714 nan 8.310 nan 0.000 0.518 44 K N -1.169 119.195 120.400 -0.060 0.000 2.308 44 K HA 0.639 4.957 4.320 -0.004 0.000 0.268 44 K C 0.796 177.366 176.600 -0.051 0.000 0.992 44 K CA -0.651 55.602 56.287 -0.057 0.000 0.836 44 K CB -0.131 32.356 32.500 -0.021 0.000 1.507 44 K HN 0.291 nan 8.250 nan 0.000 0.394 45 G N 0.876 109.659 108.800 -0.027 0.000 2.602 45 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.306 45 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.306 45 G C 0.810 175.689 174.900 -0.035 0.000 1.301 45 G CA 0.780 45.877 45.100 -0.005 0.000 0.974 45 G HN 0.638 nan 8.290 nan 0.000 0.547 46 I N 1.702 122.267 120.570 -0.008 0.000 2.286 46 I HA -0.004 4.164 4.170 -0.004 0.000 0.248 46 I C 3.089 179.171 176.117 -0.058 0.000 1.115 46 I CA 1.885 63.170 61.300 -0.025 0.000 1.392 46 I CB -0.729 37.269 38.000 -0.003 0.000 1.065 46 I HN 0.645 nan 8.210 nan 0.000 0.418 47 G N 0.666 109.433 108.800 -0.054 0.000 2.459 47 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.217 47 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.217 47 G C 1.764 176.582 174.900 -0.136 0.000 1.183 47 G CA 0.979 46.037 45.100 -0.070 0.000 0.776 47 G HN 0.289 nan 8.290 nan 0.000 0.552 48 R N 0.250 120.630 120.500 -0.201 0.000 2.103 48 R HA -0.124 4.214 4.340 -0.004 0.000 0.242 48 R C 2.464 178.381 176.300 -0.639 0.000 1.142 48 R CA 1.757 57.608 56.100 -0.416 0.000 0.960 48 R CB -0.167 29.888 30.300 -0.409 0.000 0.858 48 R HN 0.290 nan 8.270 nan 0.000 0.439 49 E N 0.588 120.558 120.200 -0.383 0.000 2.077 49 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 49 E C 2.111 178.647 176.600 -0.107 0.000 0.989 49 E CA 1.289 57.532 56.400 -0.262 0.000 0.800 49 E CB -0.255 29.399 29.700 -0.076 0.000 0.746 49 E HN 0.487 nan 8.360 nan 0.000 0.452 50 I N 1.399 121.942 120.570 -0.045 0.000 2.208 50 I HA -0.302 3.866 4.170 -0.004 0.000 0.245 50 I C 2.554 178.691 176.117 0.033 0.000 1.097 50 I CA 1.233 62.551 61.300 0.030 0.000 1.363 50 I CB -0.468 37.523 38.000 -0.014 0.000 1.051 50 I HN 0.005 nan 8.210 nan 0.000 0.413 51 A N 0.481 123.279 122.820 -0.037 0.000 1.865 51 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 51 A C 2.277 179.943 177.584 0.138 0.000 1.191 51 A CA 1.560 53.611 52.037 0.025 0.000 0.623 51 A CB -1.236 17.751 19.000 -0.022 0.000 0.826 51 A HN 0.450 nan 8.150 nan 0.000 0.444 52 Y N -0.958 119.303 120.300 -0.064 0.000 2.053 52 Y HA -0.334 4.215 4.550 -0.001 0.000 0.277 52 Y C 2.890 178.725 175.900 -0.109 0.000 1.159 52 Y CA 1.201 59.224 58.100 -0.128 0.000 1.125 52 Y CB -0.483 37.835 38.460 -0.236 0.000 0.969 52 Y HN 0.440 nan 8.280 nan 0.000 0.492 53 H N -0.078 119.093 119.070 0.168 0.000 2.387 53 H HA -0.152 4.401 4.556 -0.004 0.000 0.299 53 H C 2.305 177.680 175.328 0.078 0.000 1.099 53 H CA 1.429 57.532 56.048 0.091 0.000 1.315 53 H CB -0.384 29.404 29.762 0.043 0.000 1.380 53 H HN 0.393 nan 8.280 nan 0.000 0.513 54 L N -0.073 121.261 121.223 0.185 0.000 2.156 54 L HA -0.054 4.283 4.340 -0.004 0.000 0.208 54 L C 2.829 179.755 176.870 0.093 0.000 1.095 54 L CA 0.732 55.647 54.840 0.126 0.000 0.770 54 L CB -0.342 41.776 42.059 0.098 0.000 0.914 54 L HN 0.185 nan 8.230 nan 0.000 0.439 55 A N 0.085 122.961 122.820 0.093 0.000 1.930 55 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 55 A C 2.285 179.889 177.584 0.034 0.000 1.175 55 A CA 1.477 53.546 52.037 0.053 0.000 0.627 55 A CB -0.278 18.758 19.000 0.060 0.000 0.815 55 A HN 0.270 nan 8.150 nan 0.000 0.443 56 K N -1.018 119.416 120.400 0.057 0.000 2.283 56 K HA 0.057 4.375 4.320 -0.004 0.000 0.202 56 K C 1.600 178.232 176.600 0.054 0.000 1.048 56 K CA 1.254 57.570 56.287 0.048 0.000 0.948 56 K CB -0.161 32.384 32.500 0.075 0.000 0.742 56 K HN 0.511 nan 8.250 nan 0.000 0.458 57 M N -0.780 118.864 119.600 0.074 0.000 2.556 57 M HA 0.103 4.581 4.480 -0.004 0.000 0.245 57 M C 0.667 176.980 176.300 0.022 0.000 1.128 57 M CA 0.470 55.808 55.300 0.064 0.000 1.069 57 M CB 0.802 33.468 32.600 0.111 0.000 1.469 57 M HN 0.306 nan 8.290 nan 0.000 0.494 58 G N 1.428 110.228 108.800 0.002 0.000 2.182 58 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.248 58 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.248 58 G C 0.084 174.934 174.900 -0.084 0.000 1.042 58 G CA 0.062 45.134 45.100 -0.047 0.000 0.775 58 G HN 0.675 nan 8.290 nan 0.000 0.501 59 A N 0.114 122.912 122.820 -0.037 0.000 2.313 59 A HA 0.647 4.965 4.320 -0.004 0.000 0.261 59 A C 0.544 178.071 177.584 -0.094 0.000 1.090 59 A CA -0.415 51.605 52.037 -0.028 0.000 0.807 59 A CB 0.312 19.342 19.000 0.050 0.000 1.055 59 A HN 0.494 nan 8.150 nan 0.000 0.492 60 H N -0.088 119.011 119.070 0.048 0.000 2.646 60 H HA 0.412 4.967 4.556 -0.002 0.000 0.325 60 H C -0.894 174.475 175.328 0.067 0.000 1.075 60 H CA 0.138 56.221 56.048 0.058 0.000 1.421 60 H CB 1.176 30.970 29.762 0.053 0.000 1.461 60 H HN 0.276 nan 8.280 nan 0.000 0.525 61 V N 4.744 124.774 119.914 0.192 0.000 2.577 61 V HA 0.179 4.297 4.120 -0.004 0.000 0.303 61 V C -0.518 175.687 176.094 0.184 0.000 1.042 61 V CA -0.689 61.702 62.300 0.152 0.000 0.872 61 V CB 2.430 34.320 31.823 0.112 0.000 0.998 61 V HN 0.456 nan 8.190 nan 0.000 0.423 62 V N 6.164 126.182 119.914 0.174 0.000 2.444 62 V HA 0.545 4.663 4.120 -0.004 0.000 0.294 62 V C -0.330 175.926 176.094 0.271 0.000 1.022 62 V CA -0.564 61.862 62.300 0.211 0.000 0.850 62 V CB 1.962 33.853 31.823 0.113 0.000 0.992 62 V HN 0.557 nan 8.190 nan 0.000 0.426 63 V N 4.107 124.196 119.914 0.292 0.000 2.581 63 V HA 0.742 4.860 4.120 -0.004 0.000 0.303 63 V C 0.055 176.320 176.094 0.285 0.000 1.041 63 V CA -0.045 62.399 62.300 0.240 0.000 0.907 63 V CB 2.369 34.299 31.823 0.179 0.000 0.994 63 V HN 0.947 nan 8.190 nan 0.000 0.442 64 T N 2.914 117.548 114.554 0.134 0.000 2.883 64 T HA 0.906 5.254 4.350 -0.004 0.000 0.301 64 T C -0.799 173.885 174.700 -0.028 0.000 1.158 64 T CA 0.447 62.565 62.100 0.029 0.000 1.007 64 T CB 1.756 70.367 68.868 -0.427 0.000 1.186 64 T HN 1.408 nan 8.240 nan 0.000 0.499 65 A N 2.354 125.160 122.820 -0.023 0.000 2.375 65 A HA 0.539 4.857 4.320 -0.004 0.000 0.299 65 A C 0.269 177.809 177.584 -0.074 0.000 1.044 65 A CA -0.476 51.528 52.037 -0.056 0.000 0.585 65 A CB 0.187 19.166 19.000 -0.034 0.000 1.438 65 A HN 0.743 nan 8.150 nan 0.000 0.574 66 R N 0.139 120.585 120.500 -0.089 0.000 2.100 66 R HA 0.112 4.449 4.340 -0.004 0.000 0.220 66 R C 0.925 177.177 176.300 -0.080 0.000 1.091 66 R CA 1.230 57.263 56.100 -0.111 0.000 0.986 66 R CB 0.013 30.251 30.300 -0.104 0.000 0.888 66 R HN 0.586 nan 8.270 nan 0.000 0.444 67 S N 1.165 116.825 115.700 -0.067 0.000 2.405 67 S HA 0.097 4.565 4.470 -0.004 0.000 0.291 67 S C 0.821 175.356 174.600 -0.108 0.000 1.137 67 S CA -0.376 57.782 58.200 -0.071 0.000 1.061 67 S CB 0.608 63.771 63.200 -0.061 0.000 1.001 67 S HN 0.129 nan 8.310 nan 0.000 0.507 68 K N 3.099 123.439 120.400 -0.100 0.000 2.034 68 K HA -0.245 4.073 4.320 -0.004 0.000 0.214 68 K C 1.981 178.408 176.600 -0.289 0.000 1.051 68 K CA 2.412 58.596 56.287 -0.171 0.000 0.931 68 K CB -0.132 32.344 32.500 -0.041 0.000 0.715 68 K HN 0.904 nan 8.250 nan 0.000 0.446 69 E N 0.437 120.541 120.200 -0.159 0.000 2.106 69 E HA -0.121 4.227 4.350 -0.004 0.000 0.192 69 E C 1.796 178.309 176.600 -0.145 0.000 0.984 69 E CA 1.265 57.583 56.400 -0.137 0.000 0.806 69 E CB -0.246 29.412 29.700 -0.071 0.000 0.750 69 E HN 0.258 nan 8.360 nan 0.000 0.458 70 A N 1.180 123.923 122.820 -0.128 0.000 1.930 70 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 70 A C 2.281 179.789 177.584 -0.127 0.000 1.175 70 A CA 1.354 53.332 52.037 -0.098 0.000 0.627 70 A CB -0.698 18.259 19.000 -0.071 0.000 0.815 70 A HN 0.300 nan 8.150 nan 0.000 0.443 71 L N -0.997 120.098 121.223 -0.213 0.000 2.109 71 L HA -0.193 4.145 4.340 -0.004 0.000 0.207 71 L C 2.791 179.477 176.870 -0.306 0.000 1.086 71 L CA 1.197 55.894 54.840 -0.240 0.000 0.760 71 L CB -0.553 41.333 42.059 -0.289 0.000 0.910 71 L HN 0.438 nan 8.230 nan 0.000 0.437 72 Q N 0.232 119.746 119.800 -0.477 0.000 2.096 72 Q HA -0.261 4.077 4.340 -0.004 0.000 0.204 72 Q C 2.227 178.183 176.000 -0.073 0.000 0.982 72 Q CA 1.714 57.355 55.803 -0.269 0.000 0.850 72 Q CB -0.062 28.548 28.738 -0.214 0.000 0.901 72 Q HN 0.417 nan 8.270 nan 0.000 0.422 73 K N -0.260 120.100 120.400 -0.066 0.000 2.057 73 K HA -0.124 4.193 4.320 -0.004 0.000 0.207 73 K C 2.064 178.693 176.600 0.049 0.000 1.049 73 K CA 1.288 57.572 56.287 -0.004 0.000 0.931 73 K CB -0.083 32.416 32.500 -0.001 0.000 0.714 73 K HN 0.001 nan 8.250 nan 0.000 0.440 74 V N 0.770 120.717 119.914 0.055 0.000 2.287 74 V HA -0.258 3.860 4.120 -0.004 0.000 0.248 74 V C 2.217 178.396 176.094 0.142 0.000 1.053 74 V CA 1.625 64.006 62.300 0.136 0.000 1.027 74 V CB -0.454 31.394 31.823 0.042 0.000 0.646 74 V HN 0.095 nan 8.190 nan 0.000 0.447 75 V N 0.425 120.397 119.914 0.096 0.000 2.252 75 V HA -0.342 3.776 4.120 -0.004 0.000 0.249 75 V C 2.738 178.868 176.094 0.059 0.000 1.056 75 V CA 2.417 64.777 62.300 0.100 0.000 1.022 75 V CB -1.266 30.657 31.823 0.166 0.000 0.641 75 V HN 0.583 nan 8.190 nan 0.000 0.445 76 A N -0.113 122.736 122.820 0.048 0.000 1.902 76 A HA -0.261 4.056 4.320 -0.004 0.000 0.217 76 A C 2.292 179.877 177.584 0.003 0.000 1.181 76 A CA 2.171 54.221 52.037 0.021 0.000 0.623 76 A CB -0.551 18.459 19.000 0.016 0.000 0.818 76 A HN 0.466 nan 8.150 nan 0.000 0.443 77 R N -0.191 120.318 120.500 0.015 0.000 2.081 77 R HA -0.114 4.224 4.340 -0.004 0.000 0.235 77 R C 1.993 178.254 176.300 -0.066 0.000 1.131 77 R CA 2.161 58.230 56.100 -0.051 0.000 0.960 77 R CB -1.427 28.837 30.300 -0.060 0.000 0.856 77 R HN 0.548 nan 8.270 nan 0.000 0.436 78 C N -0.097 119.224 119.300 0.035 0.000 2.425 78 C HA -0.002 4.455 4.460 -0.004 0.000 0.277 78 C C 2.535 177.520 174.990 -0.008 0.000 1.280 78 C CA 0.537 59.578 59.018 0.039 0.000 1.744 78 C CB -1.050 26.748 27.740 0.097 0.000 1.989 78 C HN 0.474 nan 8.230 nan 0.000 0.491 79 L N 0.490 121.704 121.223 -0.016 0.000 2.046 79 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 79 L C 2.716 179.563 176.870 -0.037 0.000 1.077 79 L CA 1.521 56.343 54.840 -0.031 0.000 0.747 79 L CB -0.663 41.377 42.059 -0.032 0.000 0.896 79 L HN 0.399 nan 8.230 nan 0.000 0.432 80 E N -0.258 119.915 120.200 -0.045 0.000 2.085 80 E HA -0.240 4.108 4.350 -0.004 0.000 0.194 80 E C 2.026 178.586 176.600 -0.066 0.000 0.994 80 E CA 1.103 57.469 56.400 -0.056 0.000 0.801 80 E CB -0.120 29.536 29.700 -0.073 0.000 0.743 80 E HN 0.256 nan 8.360 nan 0.000 0.453 81 L N -0.694 120.481 121.223 -0.082 0.000 2.465 81 L HA 0.025 4.363 4.340 -0.004 0.000 0.224 81 L C 1.424 178.266 176.870 -0.046 0.000 1.145 81 L CA 1.511 56.302 54.840 -0.081 0.000 0.834 81 L CB -0.099 41.893 42.059 -0.111 0.000 0.944 81 L HN 0.312 nan 8.230 nan 0.000 0.451 82 G N -1.830 106.946 108.800 -0.039 0.000 2.141 82 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.164 82 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.164 82 G C 0.443 175.319 174.900 -0.041 0.000 1.009 82 G CA -0.156 44.923 45.100 -0.035 0.000 0.677 82 G HN 0.594 nan 8.290 nan 0.000 0.508 83 A N 0.184 122.981 122.820 -0.039 0.000 2.511 83 A HA 0.742 5.060 4.320 -0.004 0.000 0.242 83 A C 1.832 179.353 177.584 -0.105 0.000 1.069 83 A CA 1.058 53.061 52.037 -0.057 0.000 0.763 83 A CB 0.407 19.390 19.000 -0.027 0.000 1.001 83 A HN 1.841 nan 8.150 nan 0.000 0.498 84 A N 2.247 124.938 122.820 -0.215 0.000 1.908 84 A HA 0.225 4.543 4.320 -0.004 0.000 0.218 84 A C 1.276 178.760 177.584 -0.167 0.000 1.181 84 A CA 1.979 53.818 52.037 -0.330 0.000 0.627 84 A CB -0.599 17.883 19.000 -0.864 0.000 0.818 84 A HN 2.150 nan 8.150 nan 0.000 0.445 85 S N -3.805 111.849 115.700 -0.076 0.000 2.567 85 S HA 0.700 5.168 4.470 -0.004 0.000 0.270 85 S C -0.888 173.722 174.600 0.016 0.000 1.152 85 S CA -0.128 58.117 58.200 0.076 0.000 0.835 85 S CB 1.260 64.676 63.200 0.360 0.000 1.115 85 S HN 1.684 nan 8.310 nan 0.000 0.459 86 A N 1.983 124.676 122.820 -0.212 0.000 2.429 86 A HA 0.799 5.117 4.320 -0.004 0.000 0.289 86 A C -1.042 176.238 177.584 -0.506 0.000 1.043 86 A CA -0.646 51.283 52.037 -0.180 0.000 0.722 86 A CB 0.900 19.859 19.000 -0.068 0.000 1.243 86 A HN 0.895 nan 8.150 nan 0.000 0.415 87 H N 0.729 119.865 119.070 0.110 0.000 2.946 87 H HA 0.598 5.152 4.556 -0.003 0.000 0.365 87 H C -1.502 173.929 175.328 0.172 0.000 1.197 87 H CA -0.330 55.772 56.048 0.090 0.000 1.131 87 H CB 2.176 31.936 29.762 -0.002 0.000 1.849 87 H HN 0.820 nan 8.280 nan 0.000 0.555 88 Y N -0.526 119.908 120.300 0.222 0.000 2.499 88 Y HA 0.721 5.268 4.550 -0.004 0.000 0.347 88 Y C -1.420 174.618 175.900 0.230 0.000 0.987 88 Y CA -1.198 57.025 58.100 0.205 0.000 1.044 88 Y CB 1.333 39.874 38.460 0.136 0.000 1.245 88 Y HN 0.421 nan 8.280 nan 0.000 0.461 89 I N 3.406 124.210 120.570 0.389 0.000 2.447 89 I HA 0.662 4.830 4.170 -0.004 0.000 0.287 89 I C -0.546 175.867 176.117 0.494 0.000 1.023 89 I CA -1.173 60.357 61.300 0.384 0.000 1.083 89 I CB 1.935 40.238 38.000 0.505 0.000 1.245 89 I HN 0.933 nan 8.210 nan 0.000 0.434 90 A N 4.647 127.703 122.820 0.393 0.000 2.309 90 A HA 0.939 5.257 4.320 -0.004 0.000 0.298 90 A C 0.197 177.663 177.584 -0.197 0.000 1.165 90 A CA -0.082 52.050 52.037 0.159 0.000 0.821 90 A CB 0.797 19.878 19.000 0.135 0.000 1.102 90 A HN 0.935 nan 8.150 nan 0.000 0.500 91 G N -0.442 108.032 108.800 -0.544 0.000 2.356 91 G HA2 0.470 4.428 3.960 -0.004 0.000 0.294 91 G HA3 0.470 4.428 3.960 -0.004 0.000 0.294 91 G C -1.016 173.379 174.900 -0.842 0.000 1.423 91 G CA 0.089 44.385 45.100 -1.341 0.000 0.806 91 G HN 1.108 nan 8.290 nan 0.000 0.527 92 S N -0.011 115.288 115.700 -0.668 0.000 2.442 92 S HA 0.448 4.916 4.470 -0.004 0.000 0.297 92 S C 1.290 175.859 174.600 -0.052 0.000 1.131 92 S CA -0.699 57.348 58.200 -0.255 0.000 1.092 92 S CB 0.739 63.843 63.200 -0.161 0.000 0.998 92 S HN 0.433 nan 8.310 nan 0.000 0.478 93 M N 3.624 123.181 119.600 -0.072 0.000 2.682 93 M HA 0.027 4.505 4.480 -0.004 0.000 0.235 93 M C 1.437 177.759 176.300 0.037 0.000 1.114 93 M CA 0.581 55.851 55.300 -0.049 0.000 1.053 93 M CB -1.214 31.119 32.600 -0.445 0.000 1.599 93 M HN 0.855 nan 8.290 nan 0.000 0.520 94 E N -0.805 119.415 120.200 0.033 0.000 2.474 94 E HA -0.013 4.335 4.350 -0.004 0.000 0.194 94 E C -0.055 176.580 176.600 0.058 0.000 1.041 94 E CA 0.040 56.473 56.400 0.055 0.000 0.874 94 E CB 0.101 29.827 29.700 0.043 0.000 0.914 94 E HN 0.142 nan 8.360 nan 0.000 0.498 95 D N 1.105 121.549 120.400 0.074 0.000 2.380 95 D HA 0.064 4.702 4.640 -0.004 0.000 0.230 95 D C 0.932 177.313 176.300 0.134 0.000 1.154 95 D CA -0.355 53.703 54.000 0.096 0.000 0.859 95 D CB 0.944 41.803 40.800 0.099 0.000 1.045 95 D HN -0.074 nan 8.370 nan 0.000 0.495 96 M N 2.124 121.775 119.600 0.084 0.000 2.374 96 M HA -0.084 4.394 4.480 -0.004 0.000 0.264 96 M C 1.583 177.920 176.300 0.063 0.000 1.067 96 M CA 0.888 56.228 55.300 0.066 0.000 1.103 96 M CB -0.934 31.684 32.600 0.029 0.000 1.402 96 M HN 0.324 nan 8.290 nan 0.000 0.444 97 T N 0.557 115.159 114.554 0.080 0.000 2.857 97 T HA -0.105 4.243 4.350 -0.004 0.000 0.266 97 T C 1.504 176.268 174.700 0.108 0.000 1.048 97 T CA 0.949 63.095 62.100 0.077 0.000 1.139 97 T CB -0.380 68.534 68.868 0.076 0.000 0.874 97 T HN 0.336 nan 8.240 nan 0.000 0.455 98 F N 2.417 122.386 119.950 0.030 0.000 2.146 98 F HA 0.098 4.623 4.527 -0.004 0.000 0.298 98 F C 2.373 178.224 175.800 0.085 0.000 1.096 98 F CA 0.781 58.809 58.000 0.048 0.000 1.275 98 F CB -0.693 38.319 39.000 0.019 0.000 1.008 98 F HN 0.129 nan 8.300 nan 0.000 0.480 99 A N 0.020 122.766 122.820 -0.124 0.000 1.902 99 A HA -0.239 4.078 4.320 -0.004 0.000 0.217 99 A C 2.293 179.812 177.584 -0.107 0.000 1.181 99 A CA 1.885 53.820 52.037 -0.169 0.000 0.623 99 A CB -1.039 17.962 19.000 0.002 0.000 0.818 99 A HN 0.571 nan 8.150 nan 0.000 0.443 100 E N -0.505 119.661 120.200 -0.057 0.000 2.106 100 E HA -0.174 4.174 4.350 -0.004 0.000 0.192 100 E C 1.849 178.408 176.600 -0.068 0.000 0.984 100 E CA 1.195 57.574 56.400 -0.035 0.000 0.806 100 E CB -0.044 29.649 29.700 -0.011 0.000 0.750 100 E HN 0.762 nan 8.360 nan 0.000 0.458 101 E N -0.454 119.690 120.200 -0.093 0.000 2.299 101 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 101 E C 1.665 178.168 176.600 -0.162 0.000 0.998 101 E CA 0.183 56.526 56.400 -0.095 0.000 0.851 101 E CB -0.077 29.605 29.700 -0.031 0.000 0.795 101 E HN 0.252 nan 8.360 nan 0.000 0.492 102 F N 1.349 121.021 119.950 -0.462 0.000 2.126 102 F HA -0.234 4.291 4.527 -0.004 0.000 0.299 102 F C 1.955 177.605 175.800 -0.250 0.000 1.096 102 F CA 1.149 58.858 58.000 -0.485 0.000 1.255 102 F CB -0.248 38.244 39.000 -0.846 0.000 0.997 102 F HN -0.213 nan 8.300 nan 0.000 0.479 103 V N 0.715 120.440 119.914 -0.315 0.000 2.407 103 V HA -0.282 3.836 4.120 -0.004 0.000 0.248 103 V C 2.782 178.686 176.094 -0.317 0.000 1.055 103 V CA 1.739 63.840 62.300 -0.332 0.000 1.049 103 V CB -1.507 30.268 31.823 -0.079 0.000 0.662 103 V HN 0.529 nan 8.190 nan 0.000 0.455 104 A N -0.352 122.332 122.820 -0.228 0.000 1.898 104 A HA -0.236 4.082 4.320 -0.004 0.000 0.216 104 A C 2.154 179.611 177.584 -0.212 0.000 1.181 104 A CA 1.903 53.834 52.037 -0.175 0.000 0.620 104 A CB -0.434 18.497 19.000 -0.116 0.000 0.819 104 A HN 0.588 nan 8.150 nan 0.000 0.442 105 E N -0.256 119.787 120.200 -0.261 0.000 2.072 105 E HA -0.027 4.321 4.350 -0.004 0.000 0.191 105 E C 2.282 178.693 176.600 -0.315 0.000 0.985 105 E CA 1.040 57.291 56.400 -0.248 0.000 0.801 105 E CB -0.285 29.288 29.700 -0.210 0.000 0.750 105 E HN 0.599 nan 8.360 nan 0.000 0.452 106 A N 0.810 123.338 122.820 -0.486 0.000 1.902 106 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 106 A C 2.397 179.811 177.584 -0.283 0.000 1.181 106 A CA 1.761 53.518 52.037 -0.468 0.000 0.623 106 A CB -1.230 17.312 19.000 -0.764 0.000 0.818 106 A HN 0.376 nan 8.150 nan 0.000 0.443 107 G N 0.068 108.717 108.800 -0.251 0.000 2.421 107 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.216 107 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.216 107 G C 1.432 176.237 174.900 -0.158 0.000 1.171 107 G CA 1.056 46.053 45.100 -0.170 0.000 0.775 107 G HN 0.524 nan 8.290 nan 0.000 0.543 108 N N 0.738 119.340 118.700 -0.165 0.000 2.061 108 N HA -0.085 4.653 4.740 -0.004 0.000 0.193 108 N C 2.276 177.683 175.510 -0.172 0.000 1.030 108 N CA 0.972 53.932 53.050 -0.150 0.000 0.856 108 N CB -0.468 37.934 38.487 -0.141 0.000 1.023 108 N HN 0.316 nan 8.380 nan 0.000 0.424 109 L N -0.039 121.054 121.223 -0.217 0.000 2.201 109 L HA -0.003 4.335 4.340 -0.004 0.000 0.212 109 L C 2.022 178.759 176.870 -0.221 0.000 1.105 109 L CA 0.819 55.490 54.840 -0.283 0.000 0.775 109 L CB -0.194 41.609 42.059 -0.426 0.000 0.913 109 L HN 0.139 nan 8.230 nan 0.000 0.440 110 M N -1.461 118.033 119.600 -0.177 0.000 2.367 110 M HA 0.246 4.724 4.480 -0.004 0.000 0.256 110 M C 1.261 177.446 176.300 -0.191 0.000 1.091 110 M CA 0.578 55.770 55.300 -0.181 0.000 1.049 110 M CB 0.732 33.256 32.600 -0.126 0.000 1.406 110 M HN 0.292 nan 8.290 nan 0.000 0.498 111 G N 1.631 110.341 108.800 -0.150 0.000 2.176 111 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.252 111 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.252 111 G C 0.278 175.115 174.900 -0.104 0.000 1.024 111 G CA 0.142 45.170 45.100 -0.121 0.000 0.755 111 G HN 0.831 nan 8.290 nan 0.000 0.507 112 G N -1.951 106.787 108.800 -0.103 0.000 2.362 112 G HA2 0.544 4.502 3.960 -0.004 0.000 0.288 112 G HA3 0.544 4.502 3.960 -0.004 0.000 0.288 112 G C -1.750 173.108 174.900 -0.070 0.000 1.305 112 G CA -0.017 45.035 45.100 -0.079 0.000 0.910 112 G HN 1.615 nan 8.290 nan 0.000 0.518 113 L N -0.043 121.152 121.223 -0.047 0.000 2.526 113 L HA 0.686 5.024 4.340 -0.004 0.000 0.263 113 L C -0.317 176.546 176.870 -0.011 0.000 0.943 113 L CA -0.479 54.343 54.840 -0.030 0.000 0.859 113 L CB 2.093 44.130 42.059 -0.036 0.000 1.313 113 L HN 0.659 nan 8.230 nan 0.000 0.406 114 D N 3.591 123.994 120.400 0.005 0.000 2.431 114 D HA 0.209 4.847 4.640 -0.004 0.000 0.227 114 D C -0.067 176.243 176.300 0.016 0.000 1.030 114 D CA 0.615 54.624 54.000 0.014 0.000 0.897 114 D CB 0.988 41.805 40.800 0.028 0.000 1.058 114 D HN 0.409 nan 8.370 nan 0.000 0.500 115 M N 1.409 121.019 119.600 0.016 0.000 2.277 115 M HA 0.271 4.748 4.480 -0.004 0.000 0.282 115 M C -2.220 174.081 176.300 0.001 0.000 1.074 115 M CA -0.757 54.548 55.300 0.009 0.000 0.954 115 M CB 2.683 35.291 32.600 0.013 0.000 1.672 115 M HN -0.185 nan 8.290 nan 0.000 0.471 116 L N 6.902 128.114 121.223 -0.018 0.000 2.294 116 L HA 0.621 4.959 4.340 -0.004 0.000 0.283 116 L C -1.633 175.182 176.870 -0.092 0.000 1.015 116 L CA -0.051 54.768 54.840 -0.035 0.000 0.831 116 L CB 1.132 43.174 42.059 -0.028 0.000 1.217 116 L HN 0.682 nan 8.230 nan 0.000 0.420 117 I N 6.642 127.156 120.570 -0.094 0.000 2.330 117 I HA 0.261 4.428 4.170 -0.004 0.000 0.286 117 I C -0.605 175.368 176.117 -0.240 0.000 1.025 117 I CA -0.355 60.858 61.300 -0.144 0.000 1.197 117 I CB 0.947 38.895 38.000 -0.088 0.000 1.358 117 I HN 0.458 nan 8.210 nan 0.000 0.467 118 L N 6.987 127.963 121.223 -0.413 0.000 2.282 118 L HA 0.321 4.658 4.340 -0.004 0.000 0.287 118 L C 1.044 177.491 176.870 -0.705 0.000 1.075 118 L CA 0.064 54.394 54.840 -0.849 0.000 0.839 118 L CB 0.217 41.447 42.059 -1.382 0.000 1.219 118 L HN 0.666 nan 8.230 nan 0.000 0.434 119 N N 0.940 119.361 118.700 -0.465 0.000 2.419 119 N HA -0.043 4.695 4.740 -0.004 0.000 0.216 119 N C 0.527 176.012 175.510 -0.043 0.000 1.118 119 N CA -0.176 52.783 53.050 -0.152 0.000 0.850 119 N CB 0.532 38.962 38.487 -0.094 0.000 1.292 119 N HN 0.749 nan 8.380 nan 0.000 0.467 120 H N 0.201 119.298 119.070 0.045 0.000 2.895 120 H HA 0.414 4.968 4.556 -0.004 0.000 0.371 120 H C -0.210 175.190 175.328 0.120 0.000 1.219 120 H CA -0.157 55.933 56.048 0.069 0.000 1.431 120 H CB 0.653 30.441 29.762 0.044 0.000 1.414 120 H HN -0.154 nan 8.280 nan 0.000 0.617 121 V N 2.425 122.400 119.914 0.101 0.000 3.098 121 V HA 0.214 4.332 4.120 -0.004 0.000 0.294 121 V C -1.497 174.523 176.094 -0.123 0.000 1.351 121 V CA -1.151 61.091 62.300 -0.096 0.000 0.999 121 V CB 2.162 33.791 31.823 -0.323 0.000 1.104 121 V HN 0.901 nan 8.190 nan 0.000 0.438 122 L N 5.706 126.876 121.223 -0.089 0.000 2.282 122 L HA 0.605 4.942 4.340 -0.004 0.000 0.288 122 L C -1.525 175.328 176.870 -0.029 0.000 1.033 122 L CA -0.237 54.588 54.840 -0.026 0.000 0.807 122 L CB 1.212 43.299 42.059 0.046 0.000 1.209 122 L HN 0.800 nan 8.230 nan 0.000 0.423 123 Y N 4.144 124.508 120.300 0.108 0.000 2.330 123 Y HA 0.293 4.841 4.550 -0.004 0.000 0.336 123 Y C 0.429 176.353 175.900 0.040 0.000 1.036 123 Y CA -0.569 57.569 58.100 0.064 0.000 1.125 123 Y CB 1.409 39.861 38.460 -0.013 0.000 1.194 123 Y HN 0.660 nan 8.280 nan 0.000 0.469 124 N N 1.541 120.365 118.700 0.206 0.000 2.458 124 N HA 0.387 5.124 4.740 -0.004 0.000 0.271 124 N C -0.734 174.813 175.510 0.062 0.000 1.210 124 N CA -1.044 52.080 53.050 0.123 0.000 0.978 124 N CB 0.627 39.188 38.487 0.123 0.000 1.206 124 N HN 0.470 nan 8.380 nan 0.000 0.536 125 R N 0.564 121.088 120.500 0.040 0.000 2.640 125 R HA 0.063 4.401 4.340 -0.004 0.000 0.270 125 R C -0.286 176.002 176.300 -0.020 0.000 1.024 125 R CA -0.040 56.061 56.100 0.001 0.000 1.085 125 R CB 0.217 30.526 30.300 0.014 0.000 0.963 125 R HN 0.358 nan 8.270 nan 0.000 0.426 126 L N 3.131 124.315 121.223 -0.066 0.000 2.515 126 L HA 0.081 4.419 4.340 -0.004 0.000 0.281 126 L C 0.416 177.233 176.870 -0.089 0.000 1.131 126 L CA 0.665 55.449 54.840 -0.093 0.000 0.905 126 L CB 0.268 42.255 42.059 -0.120 0.000 1.246 126 L HN 0.664 nan 8.230 nan 0.000 0.463 127 T N 2.906 117.414 114.554 -0.076 0.000 2.868 127 T HA 0.448 4.796 4.350 -0.004 0.000 0.306 127 T C -0.452 174.195 174.700 -0.089 0.000 1.224 127 T CA -0.490 61.575 62.100 -0.058 0.000 1.012 127 T CB 0.938 69.857 68.868 0.085 0.000 1.221 127 T HN 0.133 nan 8.240 nan 0.000 0.499 128 F N 2.321 122.279 119.950 0.014 0.000 2.563 128 F HA 0.328 4.853 4.527 -0.003 0.000 0.363 128 F C 0.594 176.196 175.800 -0.331 0.000 1.123 128 F CA -0.432 57.480 58.000 -0.146 0.000 1.307 128 F CB 0.410 39.277 39.000 -0.223 0.000 1.115 128 F HN 0.473 nan 8.300 nan 0.000 0.592 129 F N 4.568 124.474 119.950 -0.074 0.000 2.543 129 F HA 0.072 4.596 4.527 -0.004 0.000 0.375 129 F C 0.946 176.570 175.800 -0.294 0.000 1.075 129 F CA -0.212 57.720 58.000 -0.114 0.000 1.225 129 F CB 0.113 39.100 39.000 -0.022 0.000 1.099 129 F HN 0.415 nan 8.300 nan 0.000 0.561 130 H N 4.430 123.105 119.070 -0.658 0.000 2.662 130 H HA 0.239 4.793 4.556 -0.004 0.000 0.268 130 H C 1.313 176.259 175.328 -0.637 0.000 1.152 130 H CA 0.399 56.172 56.048 -0.458 0.000 1.072 130 H CB 0.548 30.175 29.762 -0.225 0.000 1.660 130 H HN 0.918 nan 8.280 nan 0.000 0.584 131 G N 1.896 109.904 108.800 -1.320 0.000 2.131 131 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.201 131 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.201 131 G C -0.275 174.426 174.900 -0.331 0.000 1.000 131 G CA -0.469 44.276 45.100 -0.591 0.000 0.680 131 G HN 0.266 nan 8.290 nan 0.000 0.514 132 E N 0.261 120.171 120.200 -0.484 0.000 1.775 132 E HA 0.390 4.737 4.350 -0.004 0.000 0.266 132 E C 1.803 178.505 176.600 0.171 0.000 1.191 132 E CA 0.069 56.429 56.400 -0.066 0.000 1.048 132 E CB 0.140 29.829 29.700 -0.018 0.000 1.081 132 E HN 0.715 nan 8.360 nan 0.000 0.434 133 I N 0.123 120.790 120.570 0.162 0.000 2.493 133 I HA -0.199 3.969 4.170 -0.004 0.000 0.254 133 I C 1.522 177.723 176.117 0.141 0.000 1.160 133 I CA 1.262 62.682 61.300 0.201 0.000 1.445 133 I CB -0.058 38.033 38.000 0.152 0.000 1.086 133 I HN 0.257 nan 8.210 nan 0.000 0.433 134 D N 0.807 121.269 120.400 0.104 0.000 2.178 134 D HA -0.252 4.385 4.640 -0.004 0.000 0.201 134 D C 1.543 177.902 176.300 0.099 0.000 0.980 134 D CA 1.456 55.507 54.000 0.085 0.000 0.842 134 D CB -0.914 39.923 40.800 0.061 0.000 0.948 134 D HN 0.404 nan 8.370 nan 0.000 0.472 135 N N 0.460 119.236 118.700 0.126 0.000 2.120 135 N HA -0.098 4.640 4.740 -0.004 0.000 0.188 135 N C 2.080 177.671 175.510 0.135 0.000 1.024 135 N CA 1.121 54.254 53.050 0.138 0.000 0.852 135 N CB -0.532 38.062 38.487 0.177 0.000 1.003 135 N HN 0.167 nan 8.380 nan 0.000 0.424 136 V N 1.378 121.384 119.914 0.154 0.000 2.287 136 V HA -0.239 3.878 4.120 -0.004 0.000 0.248 136 V C 2.522 178.658 176.094 0.070 0.000 1.053 136 V CA 1.898 64.253 62.300 0.091 0.000 1.027 136 V CB -0.491 31.374 31.823 0.070 0.000 0.646 136 V HN 0.320 nan 8.190 nan 0.000 0.447 137 R N 0.280 120.830 120.500 0.084 0.000 2.066 137 R HA -0.162 4.176 4.340 -0.004 0.000 0.232 137 R C 2.434 178.790 176.300 0.093 0.000 1.131 137 R CA 1.837 57.988 56.100 0.085 0.000 0.955 137 R CB -0.343 30.003 30.300 0.077 0.000 0.851 137 R HN 0.390 nan 8.270 nan 0.000 0.432 138 K N -0.086 120.365 120.400 0.085 0.000 2.057 138 K HA -0.087 4.231 4.320 -0.004 0.000 0.207 138 K C 2.092 178.740 176.600 0.081 0.000 1.049 138 K CA 1.849 58.185 56.287 0.081 0.000 0.931 138 K CB -0.030 32.514 32.500 0.073 0.000 0.714 138 K HN 0.180 nan 8.250 nan 0.000 0.440 139 S N 0.892 116.637 115.700 0.075 0.000 2.368 139 S HA -0.177 4.291 4.470 -0.004 0.000 0.225 139 S C 1.746 176.361 174.600 0.024 0.000 1.030 139 S CA 1.362 59.593 58.200 0.050 0.000 0.999 139 S CB -0.182 63.054 63.200 0.059 0.000 0.844 139 S HN 0.236 nan 8.310 nan 0.000 0.459 140 M N 1.685 121.310 119.600 0.042 0.000 2.117 140 M HA -0.030 4.448 4.480 -0.004 0.000 0.262 140 M C 1.767 178.164 176.300 0.162 0.000 1.065 140 M CA 1.352 56.679 55.300 0.046 0.000 1.114 140 M CB -0.598 32.025 32.600 0.038 0.000 1.361 140 M HN 0.027 nan 8.290 nan 0.000 0.408 141 E N -0.611 119.716 120.200 0.211 0.000 2.017 141 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 141 E C 2.194 178.904 176.600 0.183 0.000 0.997 141 E CA 1.726 58.272 56.400 0.244 0.000 0.804 141 E CB -0.876 28.916 29.700 0.154 0.000 0.757 141 E HN 0.376 nan 8.360 nan 0.000 0.448 142 V N 1.708 121.700 119.914 0.130 0.000 2.379 142 V HA -0.196 3.922 4.120 -0.004 0.000 0.245 142 V C 1.644 177.825 176.094 0.145 0.000 1.044 142 V CA 1.908 64.303 62.300 0.158 0.000 1.036 142 V CB -0.591 31.305 31.823 0.121 0.000 0.664 142 V HN 0.268 nan 8.190 nan 0.000 0.453 143 N N -1.340 117.331 118.700 -0.050 0.000 2.415 143 N HA 0.022 4.760 4.740 -0.004 0.000 0.176 143 N C 1.480 176.629 175.510 -0.603 0.000 1.042 143 N CA 0.970 53.795 53.050 -0.375 0.000 0.902 143 N CB 0.143 38.404 38.487 -0.377 0.000 0.986 143 N HN 0.532 nan 8.380 nan 0.000 0.447 144 F N 0.267 119.980 119.950 -0.394 0.000 2.522 144 F HA 0.248 4.773 4.527 -0.003 0.000 0.275 144 F C 2.224 177.915 175.800 -0.181 0.000 0.890 144 F CA 0.312 58.094 58.000 -0.363 0.000 1.157 144 F CB -0.130 38.638 39.000 -0.385 0.000 1.117 144 F HN -0.104 nan 8.300 nan 0.000 0.787 145 H N 0.542 119.557 119.070 -0.092 0.000 2.319 145 H HA -0.136 4.418 4.556 -0.004 0.000 0.299 145 H C 2.503 177.745 175.328 -0.143 0.000 1.092 145 H CA 1.985 57.910 56.048 -0.204 0.000 1.302 145 H CB -0.772 28.994 29.762 0.007 0.000 1.373 145 H HN 0.409 nan 8.280 nan 0.000 0.497 146 S N 0.612 116.411 115.700 0.165 0.000 2.368 146 S HA -0.142 4.326 4.470 -0.004 0.000 0.224 146 S C 2.113 176.880 174.600 0.278 0.000 1.029 146 S CA 0.885 59.218 58.200 0.222 0.000 0.988 146 S CB -0.769 62.606 63.200 0.293 0.000 0.838 146 S HN 0.108 nan 8.310 nan 0.000 0.462 147 F N 2.356 122.296 119.950 -0.017 0.000 2.120 147 F HA -0.069 4.456 4.527 -0.003 0.000 0.300 147 F C 2.625 178.440 175.800 0.025 0.000 1.095 147 F CA 0.364 58.353 58.000 -0.019 0.000 1.249 147 F CB -1.223 37.746 39.000 -0.052 0.000 0.995 147 F HN 0.082 nan 8.300 nan 0.000 0.480 148 V N -0.880 119.005 119.914 -0.048 0.000 2.295 148 V HA -0.256 3.862 4.120 -0.004 0.000 0.246 148 V C 2.366 178.424 176.094 -0.060 0.000 1.049 148 V CA 1.490 63.631 62.300 -0.265 0.000 1.024 148 V CB -0.995 30.355 31.823 -0.789 0.000 0.648 148 V HN 0.168 nan 8.190 nan 0.000 0.447 149 V N -0.163 119.736 119.914 -0.024 0.000 2.343 149 V HA -0.236 3.882 4.120 -0.004 0.000 0.247 149 V C 2.345 178.468 176.094 0.048 0.000 1.051 149 V CA 1.859 64.169 62.300 0.017 0.000 1.036 149 V CB -0.569 31.270 31.823 0.027 0.000 0.654 149 V HN 0.430 nan 8.190 nan 0.000 0.451 150 L N -0.210 121.054 121.223 0.068 0.000 2.042 150 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 150 L C 2.628 179.546 176.870 0.079 0.000 1.076 150 L CA 1.811 56.691 54.840 0.067 0.000 0.749 150 L CB -0.631 41.454 42.059 0.042 0.000 0.893 150 L HN 0.286 nan 8.230 nan 0.000 0.432 151 S N -0.776 115.000 115.700 0.127 0.000 2.368 151 S HA -0.124 4.343 4.470 -0.004 0.000 0.224 151 S C 2.023 176.721 174.600 0.164 0.000 1.029 151 S CA 1.092 59.405 58.200 0.188 0.000 0.988 151 S CB -0.149 63.282 63.200 0.384 0.000 0.838 151 S HN 0.149 nan 8.310 nan 0.000 0.462 152 V N 2.142 122.135 119.914 0.132 0.000 2.261 152 V HA -0.181 3.936 4.120 -0.004 0.000 0.246 152 V C 2.676 178.817 176.094 0.078 0.000 1.047 152 V CA 1.699 64.067 62.300 0.112 0.000 1.015 152 V CB -1.232 30.643 31.823 0.086 0.000 0.642 152 V HN 0.535 nan 8.190 nan 0.000 0.446 153 A N -0.216 122.636 122.820 0.053 0.000 2.024 153 A HA -0.113 4.205 4.320 -0.004 0.000 0.220 153 A C 2.201 179.796 177.584 0.017 0.000 1.164 153 A CA 2.175 54.227 52.037 0.025 0.000 0.643 153 A CB -0.528 18.477 19.000 0.008 0.000 0.806 153 A HN 0.626 nan 8.150 nan 0.000 0.451 154 A N -2.149 120.692 122.820 0.036 0.000 2.220 154 A HA 0.325 4.643 4.320 -0.004 0.000 0.211 154 A C 1.838 179.445 177.584 0.039 0.000 1.176 154 A CA 1.109 53.160 52.037 0.023 0.000 0.834 154 A CB -0.304 18.714 19.000 0.029 0.000 0.868 154 A HN 0.436 nan 8.150 nan 0.000 0.488 155 M N 1.080 120.722 119.600 0.069 0.000 2.080 155 M HA -0.025 4.453 4.480 -0.004 0.000 0.260 155 M C -1.113 175.206 176.300 0.031 0.000 1.068 155 M CA 1.771 57.123 55.300 0.087 0.000 1.109 155 M CB -1.082 31.602 32.600 0.139 0.000 1.342 155 M HN 0.134 nan 8.290 nan 0.000 0.405 156 P HA -0.145 nan 4.420 nan 0.000 0.216 156 P C 1.683 178.971 177.300 -0.021 0.000 1.150 156 P CA 1.716 64.811 63.100 -0.010 0.000 0.837 156 P CB -0.296 31.399 31.700 -0.009 0.000 0.786 157 M N -1.953 117.636 119.600 -0.018 0.000 2.175 157 M HA -0.109 4.369 4.480 -0.004 0.000 0.264 157 M C 1.645 177.933 176.300 -0.021 0.000 1.063 157 M CA 1.370 56.654 55.300 -0.026 0.000 1.119 157 M CB -0.715 31.864 32.600 -0.035 0.000 1.377 157 M HN -0.088 nan 8.290 nan 0.000 0.415 158 L N -0.085 121.133 121.223 -0.007 0.000 2.093 158 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 158 L C 2.270 179.127 176.870 -0.021 0.000 1.085 158 L CA 1.839 56.679 54.840 0.000 0.000 0.755 158 L CB -0.894 41.184 42.059 0.033 0.000 0.904 158 L HN 0.368 nan 8.230 nan 0.000 0.435 159 M N -0.952 118.623 119.600 -0.040 0.000 2.132 159 M HA -0.216 4.262 4.480 -0.004 0.000 0.263 159 M C 2.088 178.351 176.300 -0.061 0.000 1.065 159 M CA 1.525 56.779 55.300 -0.077 0.000 1.122 159 M CB -0.374 32.165 32.600 -0.101 0.000 1.365 159 M HN 0.375 nan 8.290 nan 0.000 0.411 160 Q N -0.154 119.618 119.800 -0.046 0.000 2.369 160 Q HA -0.060 4.278 4.340 -0.004 0.000 0.206 160 Q C 1.425 177.405 176.000 -0.033 0.000 0.963 160 Q CA 1.590 57.369 55.803 -0.040 0.000 0.894 160 Q CB -0.252 28.464 28.738 -0.037 0.000 0.965 160 Q HN 0.475 nan 8.270 nan 0.000 0.475 161 S N -0.068 115.615 115.700 -0.028 0.000 2.540 161 S HA 0.054 4.522 4.470 -0.004 0.000 0.218 161 S C 0.074 174.665 174.600 -0.016 0.000 0.977 161 S CA -0.334 57.855 58.200 -0.019 0.000 0.918 161 S CB 0.111 63.303 63.200 -0.014 0.000 0.806 161 S HN 0.414 nan 8.310 nan 0.000 0.496 162 Q N 0.475 120.260 119.800 -0.026 0.000 2.416 162 Q HA -0.157 4.181 4.340 -0.004 0.000 0.319 162 Q C 0.628 176.624 176.000 -0.006 0.000 1.318 162 Q CA 0.830 56.618 55.803 -0.025 0.000 0.915 162 Q CB -2.640 26.084 28.738 -0.024 0.000 1.184 162 Q HN 0.715 nan 8.270 nan 0.000 0.444 163 G N 0.096 108.896 108.800 0.000 0.000 2.546 163 G HA2 0.540 4.498 3.960 -0.004 0.000 0.239 163 G HA3 0.540 4.498 3.960 -0.004 0.000 0.239 163 G C -0.358 174.557 174.900 0.026 0.000 1.476 163 G CA 0.059 45.167 45.100 0.013 0.000 1.064 163 G HN 0.284 nan 8.290 nan 0.000 0.561 164 S N -1.469 114.246 115.700 0.026 0.000 2.537 164 S HA 0.503 4.970 4.470 -0.004 0.000 0.270 164 S C -1.094 173.509 174.600 0.005 0.000 1.142 164 S CA -0.383 57.831 58.200 0.024 0.000 0.870 164 S CB 1.729 64.936 63.200 0.012 0.000 1.112 164 S HN 0.474 nan 8.310 nan 0.000 0.466 165 I N 1.832 122.397 120.570 -0.008 0.000 2.406 165 I HA 0.610 4.778 4.170 -0.004 0.000 0.290 165 I C -0.050 175.994 176.117 -0.123 0.000 0.999 165 I CA -0.766 60.492 61.300 -0.069 0.000 1.124 165 I CB 1.688 39.648 38.000 -0.067 0.000 1.289 165 I HN 0.740 nan 8.210 nan 0.000 0.441 166 A N 6.653 129.380 122.820 -0.156 0.000 2.260 166 A HA 0.647 4.965 4.320 -0.004 0.000 0.308 166 A C -0.460 176.970 177.584 -0.256 0.000 1.254 166 A CA -0.407 51.524 52.037 -0.177 0.000 0.874 166 A CB 0.615 19.527 19.000 -0.147 0.000 1.153 166 A HN 0.469 nan 8.150 nan 0.000 0.527 167 V N 4.636 124.397 119.914 -0.256 0.000 2.294 167 V HA 0.183 4.301 4.120 -0.004 0.000 0.272 167 V C 0.005 176.042 176.094 -0.094 0.000 1.027 167 V CA -0.507 61.645 62.300 -0.246 0.000 0.823 167 V CB 0.968 32.568 31.823 -0.372 0.000 1.030 167 V HN 0.596 nan 8.190 nan 0.000 0.457 168 V N 4.487 124.399 119.914 -0.004 0.000 2.427 168 V HA 0.347 4.465 4.120 -0.004 0.000 0.268 168 V C 0.634 176.729 176.094 0.003 0.000 1.046 168 V CA 0.644 62.938 62.300 -0.010 0.000 0.970 168 V CB 0.914 32.728 31.823 -0.015 0.000 1.001 168 V HN 0.906 nan 8.190 nan 0.000 0.476 169 S N 3.296 118.962 115.700 -0.056 0.000 3.565 169 S HA 0.817 5.285 4.470 -0.004 0.000 0.242 169 S C -0.177 174.398 174.600 -0.041 0.000 1.023 169 S CA 0.005 58.154 58.200 -0.086 0.000 1.300 169 S CB 1.854 64.988 63.200 -0.110 0.000 1.198 169 S HN 0.805 nan 8.310 nan 0.000 0.697 170 S N -0.999 114.681 115.700 -0.033 0.000 2.567 170 S HA 0.386 4.854 4.470 -0.004 0.000 0.270 170 S C 0.513 175.138 174.600 0.042 0.000 1.152 170 S CA -0.327 57.898 58.200 0.041 0.000 0.835 170 S CB 0.924 64.218 63.200 0.156 0.000 1.115 170 S HN 0.418 nan 8.310 nan 0.000 0.459 171 V N 2.774 122.730 119.914 0.071 0.000 2.453 171 V HA -0.174 3.944 4.120 -0.004 0.000 0.252 171 V C 2.584 178.825 176.094 0.245 0.000 1.068 171 V CA 2.551 64.939 62.300 0.147 0.000 1.070 171 V CB -1.071 30.859 31.823 0.178 0.000 0.664 171 V HN 0.920 nan 8.190 nan 0.000 0.461 172 A N -0.021 122.933 122.820 0.223 0.000 2.239 172 A HA 0.197 4.515 4.320 -0.004 0.000 0.209 172 A C 1.983 179.793 177.584 0.376 0.000 1.171 172 A CA 1.073 53.330 52.037 0.366 0.000 0.768 172 A CB -0.533 18.628 19.000 0.268 0.000 0.790 172 A HN 0.560 nan 8.150 nan 0.000 0.478 173 G N -1.651 107.230 108.800 0.134 0.000 3.277 173 G HA2 0.215 4.173 3.960 -0.004 0.000 0.243 173 G HA3 0.215 4.173 3.960 -0.004 0.000 0.243 173 G C 1.109 175.645 174.900 -0.606 0.000 1.107 173 G CA -0.015 45.010 45.100 -0.125 0.000 0.771 173 G HN 0.262 nan 8.290 nan 0.000 0.544 174 K N -0.678 119.546 120.400 -0.293 0.000 2.511 174 K HA 0.396 4.714 4.320 -0.004 0.000 0.209 174 K C -0.464 176.130 176.600 -0.010 0.000 1.301 174 K CA 0.002 56.117 56.287 -0.288 0.000 0.967 174 K CB 1.336 33.811 32.500 -0.041 0.000 1.109 174 K HN 0.252 nan 8.250 nan 0.000 0.561 175 I N 0.322 121.058 120.570 0.276 0.000 3.006 175 I HA 0.098 4.266 4.170 -0.004 0.000 0.306 175 I C -0.552 175.833 176.117 0.446 0.000 1.250 175 I CA -0.558 60.946 61.300 0.340 0.000 0.996 175 I CB 2.348 40.452 38.000 0.173 0.000 1.261 175 I HN -0.025 nan 8.210 nan 0.000 0.442 176 T N 0.456 115.144 114.554 0.224 0.000 2.925 176 T HA 0.741 5.088 4.350 -0.004 0.000 0.285 176 T C -1.187 173.551 174.700 0.063 0.000 1.021 176 T CA -0.450 61.753 62.100 0.171 0.000 1.042 176 T CB 1.144 70.017 68.868 0.008 0.000 1.037 176 T HN 0.281 nan 8.240 nan 0.000 0.481 177 Y N 0.833 121.169 120.300 0.060 0.000 2.406 177 Y HA 0.496 5.044 4.550 -0.003 0.000 0.340 177 Y C -2.344 173.576 175.900 0.034 0.000 0.975 177 Y CA -2.385 55.743 58.100 0.046 0.000 1.056 177 Y CB 1.761 40.218 38.460 -0.004 0.000 1.210 177 Y HN 0.573 nan 8.280 nan 0.000 0.448 178 P HA 0.138 nan 4.420 nan 0.000 0.267 178 P C -0.599 176.744 177.300 0.072 0.000 1.201 178 P CA 0.296 63.480 63.100 0.139 0.000 0.775 178 P CB 0.413 32.203 31.700 0.151 0.000 0.854 179 L N -0.323 120.900 121.223 0.002 0.000 0.596 179 L HA -0.278 4.060 4.340 -0.004 0.000 0.356 179 L C 1.240 178.118 176.870 0.013 0.000 0.994 179 L CA 0.387 55.190 54.840 -0.063 0.000 1.223 179 L CB -1.529 40.434 42.059 -0.160 0.000 0.044 179 L HN 0.744 nan 8.230 nan 0.000 0.093 180 I N -2.747 117.828 120.570 0.009 0.000 6.151 180 I HA -0.329 3.838 4.170 -0.004 0.000 0.126 180 I C 1.376 177.555 176.117 0.104 0.000 1.812 180 I CA 1.320 62.647 61.300 0.045 0.000 2.108 180 I CB -1.377 36.587 38.000 -0.061 0.000 3.427 180 I HN 0.913 nan 8.210 nan 0.000 0.191 181 A N 0.720 123.581 122.820 0.067 0.000 1.908 181 A HA -0.021 4.297 4.320 -0.004 0.000 0.218 181 A C 0.191 177.753 177.584 -0.036 0.000 1.181 181 A CA 2.116 54.138 52.037 -0.024 0.000 0.627 181 A CB -1.620 17.292 19.000 -0.147 0.000 0.818 181 A HN 0.604 nan 8.150 nan 0.000 0.445 182 P HA -0.201 nan 4.420 nan 0.000 0.214 182 P C 1.558 178.906 177.300 0.080 0.000 1.163 182 P CA 1.399 64.519 63.100 0.034 0.000 0.883 182 P CB -0.215 31.558 31.700 0.122 0.000 0.788 183 Y N -0.010 120.291 120.300 0.002 0.000 2.181 183 Y HA -0.208 4.339 4.550 -0.004 0.000 0.288 183 Y C 2.690 178.592 175.900 0.004 0.000 1.146 183 Y CA 2.053 60.155 58.100 0.002 0.000 1.164 183 Y CB -0.744 37.740 38.460 0.041 0.000 0.982 183 Y HN -0.103 nan 8.280 nan 0.000 0.515 184 S N -0.001 115.839 115.700 0.234 0.000 2.402 184 S HA -0.159 4.309 4.470 -0.004 0.000 0.229 184 S C 2.202 176.820 174.600 0.031 0.000 1.021 184 S CA 1.001 59.300 58.200 0.164 0.000 0.974 184 S CB -0.764 62.544 63.200 0.181 0.000 0.800 184 S HN 0.633 nan 8.310 nan 0.000 0.484 185 A N 1.520 124.292 122.820 -0.080 0.000 1.883 185 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 185 A C 2.485 179.995 177.584 -0.123 0.000 1.186 185 A CA 2.448 54.403 52.037 -0.136 0.000 0.624 185 A CB -1.386 17.517 19.000 -0.162 0.000 0.822 185 A HN 0.840 nan 8.150 nan 0.000 0.444 186 S N -0.493 115.117 115.700 -0.151 0.000 2.368 186 S HA -0.149 4.319 4.470 -0.004 0.000 0.224 186 S C 1.896 176.379 174.600 -0.194 0.000 1.029 186 S CA 1.343 59.421 58.200 -0.204 0.000 0.988 186 S CB -0.251 62.828 63.200 -0.202 0.000 0.838 186 S HN 0.446 nan 8.310 nan 0.000 0.462 187 K N 0.747 121.020 120.400 -0.210 0.000 2.025 187 K HA 0.119 4.437 4.320 -0.004 0.000 0.207 187 K C 1.756 178.340 176.600 -0.026 0.000 1.049 187 K CA 0.899 57.080 56.287 -0.177 0.000 0.933 187 K CB -0.884 31.465 32.500 -0.251 0.000 0.714 187 K HN 0.437 nan 8.250 nan 0.000 0.438 188 F N 1.680 121.553 119.950 -0.128 0.000 2.126 188 F HA -0.232 4.293 4.527 -0.003 0.000 0.299 188 F C 2.481 178.220 175.800 -0.102 0.000 1.096 188 F CA 1.462 59.411 58.000 -0.084 0.000 1.255 188 F CB -0.773 38.178 39.000 -0.082 0.000 0.997 188 F HN 0.050 nan 8.300 nan 0.000 0.479 189 A N 0.096 122.897 122.820 -0.031 0.000 1.917 189 A HA -0.203 4.115 4.320 -0.004 0.000 0.219 189 A C 2.290 179.881 177.584 0.011 0.000 1.182 189 A CA 1.746 53.608 52.037 -0.290 0.000 0.633 189 A CB -1.188 17.247 19.000 -0.942 0.000 0.819 189 A HN 0.415 nan 8.150 nan 0.000 0.448 190 L N -0.633 120.712 121.223 0.204 0.000 2.079 190 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 190 L C 2.474 179.570 176.870 0.378 0.000 1.081 190 L CA 1.739 56.847 54.840 0.448 0.000 0.752 190 L CB -0.551 41.647 42.059 0.232 0.000 0.896 190 L HN 0.451 nan 8.230 nan 0.000 0.433 191 D N 0.008 120.494 120.400 0.144 0.000 2.091 191 D HA -0.123 4.515 4.640 -0.004 0.000 0.199 191 D C 2.113 178.469 176.300 0.094 0.000 0.980 191 D CA 1.490 55.533 54.000 0.072 0.000 0.831 191 D CB -0.214 40.532 40.800 -0.089 0.000 0.987 191 D HN 0.174 nan 8.370 nan 0.000 0.460 192 G N -0.341 108.506 108.800 0.078 0.000 2.476 192 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.218 192 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.218 192 G C 1.669 176.626 174.900 0.096 0.000 1.164 192 G CA 0.931 46.074 45.100 0.073 0.000 0.768 192 G HN 0.367 nan 8.290 nan 0.000 0.560 193 F N 0.450 120.421 119.950 0.036 0.000 2.039 193 F HA 0.141 4.666 4.527 -0.004 0.000 0.294 193 F C 2.413 178.090 175.800 -0.205 0.000 1.130 193 F CA 1.366 59.320 58.000 -0.076 0.000 1.189 193 F CB -0.241 38.733 39.000 -0.044 0.000 0.983 193 F HN 0.110 nan 8.300 nan 0.000 0.471 194 F N 0.225 120.262 119.950 0.145 0.000 2.234 194 F HA -0.151 4.375 4.527 -0.003 0.000 0.299 194 F C 2.595 178.312 175.800 -0.139 0.000 1.087 194 F CA 1.352 59.335 58.000 -0.029 0.000 1.340 194 F CB -0.925 38.131 39.000 0.093 0.000 1.031 194 F HN -0.100 nan 8.300 nan 0.000 0.500 195 S N -0.581 115.160 115.700 0.069 0.000 2.368 195 S HA -0.180 4.288 4.470 -0.004 0.000 0.225 195 S C 2.078 176.629 174.600 -0.081 0.000 1.030 195 S CA 1.829 60.029 58.200 -0.000 0.000 0.999 195 S CB -0.706 62.503 63.200 0.015 0.000 0.844 195 S HN 0.370 nan 8.310 nan 0.000 0.459 196 T N 2.671 117.136 114.554 -0.148 0.000 2.777 196 T HA -0.008 4.339 4.350 -0.004 0.000 0.266 196 T C 1.776 176.300 174.700 -0.292 0.000 1.040 196 T CA 0.969 62.956 62.100 -0.189 0.000 1.141 196 T CB -0.468 68.275 68.868 -0.208 0.000 0.868 196 T HN 0.149 nan 8.240 nan 0.000 0.444 197 L N 1.363 122.289 121.223 -0.494 0.000 2.012 197 L HA -0.050 4.288 4.340 -0.004 0.000 0.210 197 L C 2.570 179.098 176.870 -0.570 0.000 1.073 197 L CA 1.803 56.242 54.840 -0.668 0.000 0.748 197 L CB -0.525 41.015 42.059 -0.864 0.000 0.891 197 L HN 0.087 nan 8.230 nan 0.000 0.431 198 R N -1.319 118.998 120.500 -0.305 0.000 2.083 198 R HA -0.188 4.150 4.340 -0.004 0.000 0.237 198 R C 2.491 178.763 176.300 -0.045 0.000 1.137 198 R CA 1.701 57.730 56.100 -0.119 0.000 0.951 198 R CB -0.537 29.750 30.300 -0.022 0.000 0.851 198 R HN 0.416 nan 8.270 nan 0.000 0.434 199 S N 0.153 115.814 115.700 -0.066 0.000 2.387 199 S HA -0.188 4.279 4.470 -0.004 0.000 0.230 199 S C 1.554 176.139 174.600 -0.024 0.000 1.035 199 S CA 1.720 59.898 58.200 -0.037 0.000 1.014 199 S CB -0.100 63.077 63.200 -0.038 0.000 0.836 199 S HN 0.443 nan 8.310 nan 0.000 0.466 200 E N -0.397 119.781 120.200 -0.038 0.000 2.051 200 E HA -0.032 4.315 4.350 -0.004 0.000 0.189 200 E C 1.844 178.558 176.600 0.190 0.000 0.979 200 E CA 0.867 57.292 56.400 0.042 0.000 0.803 200 E CB -0.298 29.402 29.700 -0.000 0.000 0.761 200 E HN 0.607 nan 8.360 nan 0.000 0.451 201 F N 0.953 120.880 119.950 -0.040 0.000 2.161 201 F HA -0.238 4.287 4.527 -0.004 0.000 0.300 201 F C 2.333 178.107 175.800 -0.044 0.000 1.089 201 F CA 0.066 58.048 58.000 -0.031 0.000 1.282 201 F CB 0.043 39.034 39.000 -0.014 0.000 1.010 201 F HN 0.088 nan 8.300 nan 0.000 0.485 202 L N -0.507 120.797 121.223 0.135 0.000 2.056 202 L HA -0.176 4.162 4.340 -0.004 0.000 0.207 202 L C 2.380 179.224 176.870 -0.044 0.000 1.078 202 L CA 1.322 56.179 54.840 0.028 0.000 0.749 202 L CB -1.035 41.024 42.059 0.000 0.000 0.901 202 L HN 0.000 nan 8.230 nan 0.000 0.433 203 V N 0.005 119.875 119.914 -0.073 0.000 3.305 203 V HA -0.117 4.000 4.120 -0.004 0.000 0.269 203 V C 1.689 177.726 176.094 -0.095 0.000 1.157 203 V CA 1.014 63.214 62.300 -0.168 0.000 1.157 203 V CB -0.345 31.305 31.823 -0.289 0.000 0.772 203 V HN 0.452 nan 8.190 nan 0.000 0.498 204 N N -0.084 118.597 118.700 -0.032 0.000 2.197 204 N HA 0.159 4.897 4.740 -0.004 0.000 0.201 204 N C 0.137 175.615 175.510 -0.054 0.000 1.148 204 N CA 0.093 53.130 53.050 -0.021 0.000 0.883 204 N CB 0.516 39.024 38.487 0.036 0.000 1.012 204 N HN 0.432 nan 8.380 nan 0.000 0.507 205 K N 0.827 121.185 120.400 -0.070 0.000 2.347 205 K HA 0.316 4.634 4.320 -0.004 0.000 0.262 205 K C 0.803 177.341 176.600 -0.102 0.000 1.052 205 K CA -0.244 56.004 56.287 -0.066 0.000 0.946 205 K CB 2.248 34.712 32.500 -0.061 0.000 1.220 205 K HN -0.239 nan 8.250 nan 0.000 0.450 206 V N 1.782 121.602 119.914 -0.156 0.000 2.591 206 V HA -0.186 3.932 4.120 -0.004 0.000 0.249 206 V C 0.290 176.245 176.094 -0.232 0.000 1.053 206 V CA 0.782 62.888 62.300 -0.324 0.000 1.068 206 V CB -0.744 30.569 31.823 -0.851 0.000 0.689 206 V HN 0.929 nan 8.190 nan 0.000 0.462 207 N N -1.130 117.497 118.700 -0.121 0.000 2.818 207 N HA -0.138 4.600 4.740 -0.004 0.000 0.250 207 N C -0.550 174.930 175.510 -0.050 0.000 1.108 207 N CA 0.720 53.733 53.050 -0.062 0.000 0.745 207 N CB -1.513 36.936 38.487 -0.063 0.000 1.104 207 N HN 0.367 nan 8.380 nan 0.000 0.557 208 V N 0.863 120.754 119.914 -0.039 0.000 2.384 208 V HA 0.523 4.641 4.120 -0.004 0.000 0.287 208 V C 0.518 176.713 176.094 0.168 0.000 1.020 208 V CA -0.609 61.725 62.300 0.056 0.000 0.850 208 V CB 1.807 33.670 31.823 0.067 0.000 0.987 208 V HN 0.374 nan 8.190 nan 0.000 0.436 209 S N 6.051 121.817 115.700 0.109 0.000 2.585 209 S HA 0.792 5.260 4.470 -0.004 0.000 0.277 209 S C -0.702 173.951 174.600 0.088 0.000 1.241 209 S CA -0.572 57.685 58.200 0.096 0.000 1.041 209 S CB 1.308 64.538 63.200 0.050 0.000 0.987 209 S HN 0.484 nan 8.310 nan 0.000 0.512 210 I N 2.080 122.690 120.570 0.068 0.000 2.468 210 I HA 0.279 4.447 4.170 -0.004 0.000 0.284 210 I C -0.547 175.560 176.117 -0.017 0.000 1.038 210 I CA -0.286 61.029 61.300 0.025 0.000 1.083 210 I CB 2.259 40.299 38.000 0.066 0.000 1.223 210 I HN 0.646 nan 8.210 nan 0.000 0.443 211 T N 6.850 121.367 114.554 -0.062 0.000 2.758 211 T HA 0.437 4.785 4.350 -0.004 0.000 0.285 211 T C -0.502 174.126 174.700 -0.120 0.000 0.981 211 T CA -0.366 61.686 62.100 -0.080 0.000 0.965 211 T CB 1.225 70.043 68.868 -0.082 0.000 0.927 211 T HN 0.181 nan 8.240 nan 0.000 0.448 212 L N 4.249 125.400 121.223 -0.121 0.000 2.264 212 L HA 0.477 4.814 4.340 -0.004 0.000 0.289 212 L C -0.684 176.062 176.870 -0.207 0.000 1.044 212 L CA -0.537 54.215 54.840 -0.146 0.000 0.807 212 L CB 0.057 42.046 42.059 -0.116 0.000 1.192 212 L HN 0.745 nan 8.230 nan 0.000 0.425 213 C N 6.552 125.741 119.300 -0.185 0.000 2.255 213 C HA 0.487 4.945 4.460 -0.004 0.000 0.326 213 C C 0.126 174.995 174.990 -0.202 0.000 1.258 213 C CA -1.019 57.883 59.018 -0.194 0.000 1.676 213 C CB -0.270 27.392 27.740 -0.131 0.000 2.314 213 C HN 0.485 nan 8.230 nan 0.000 0.509 214 I N 5.620 126.003 120.570 -0.312 0.000 2.307 214 I HA 0.330 4.498 4.170 -0.004 0.000 0.287 214 I C -0.050 176.030 176.117 -0.062 0.000 1.054 214 I CA 0.011 61.165 61.300 -0.243 0.000 1.218 214 I CB 0.207 37.924 38.000 -0.471 0.000 1.398 214 I HN 0.511 nan 8.210 nan 0.000 0.475 215 L N 5.266 126.492 121.223 0.005 0.000 2.317 215 L HA 0.652 4.990 4.340 -0.004 0.000 0.281 215 L C 1.033 177.935 176.870 0.052 0.000 1.024 215 L CA -0.543 54.342 54.840 0.075 0.000 0.810 215 L CB 1.726 43.841 42.059 0.094 0.000 1.240 215 L HN 0.570 nan 8.230 nan 0.000 0.427 216 G N 1.838 110.658 108.800 0.034 0.000 2.494 216 G HA2 0.333 4.291 3.960 -0.004 0.000 0.270 216 G HA3 0.333 4.291 3.960 -0.004 0.000 0.270 216 G C -0.547 174.342 174.900 -0.019 0.000 1.423 216 G CA -0.682 44.411 45.100 -0.012 0.000 1.055 216 G HN 0.419 nan 8.290 nan 0.000 0.536 217 L N 0.323 121.520 121.223 -0.043 0.000 2.455 217 L HA 0.329 4.667 4.340 -0.004 0.000 0.272 217 L C -0.415 176.461 176.870 0.010 0.000 1.174 217 L CA -0.162 54.651 54.840 -0.046 0.000 0.869 217 L CB 0.074 42.116 42.059 -0.029 0.000 1.130 217 L HN 0.151 nan 8.230 nan 0.000 0.474 218 I N 4.749 125.331 120.570 0.021 0.000 2.509 218 I HA 0.225 4.393 4.170 -0.004 0.000 0.293 218 I C 0.108 176.246 176.117 0.035 0.000 1.020 218 I CA -0.626 60.714 61.300 0.065 0.000 1.088 218 I CB 1.587 39.646 38.000 0.099 0.000 1.267 218 I HN 0.661 nan 8.210 nan 0.000 0.430 219 D N 2.967 123.396 120.400 0.048 0.000 2.826 219 D HA -0.040 4.598 4.640 -0.004 0.000 0.247 219 D C 0.336 176.648 176.300 0.020 0.000 1.238 219 D CA -0.061 53.956 54.000 0.028 0.000 0.894 219 D CB -0.343 40.480 40.800 0.037 0.000 1.100 219 D HN 0.285 nan 8.370 nan 0.000 0.453 220 T N 0.854 115.416 114.554 0.015 0.000 2.926 220 T HA -0.023 4.325 4.350 -0.004 0.000 0.307 220 T C 1.378 176.072 174.700 -0.010 0.000 1.059 220 T CA -0.317 61.790 62.100 0.012 0.000 1.122 220 T CB 1.193 70.079 68.868 0.031 0.000 0.972 220 T HN 0.122 nan 8.240 nan 0.000 0.545 221 E N 1.830 122.028 120.200 -0.004 0.000 2.077 221 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 221 E C 2.399 178.978 176.600 -0.034 0.000 0.989 221 E CA 1.717 58.109 56.400 -0.013 0.000 0.800 221 E CB -0.590 29.108 29.700 -0.003 0.000 0.746 221 E HN 0.877 nan 8.360 nan 0.000 0.452 222 T N 0.295 114.830 114.554 -0.032 0.000 2.746 222 T HA -0.040 4.308 4.350 -0.004 0.000 0.267 222 T C 2.201 176.783 174.700 -0.197 0.000 1.039 222 T CA 1.384 63.438 62.100 -0.077 0.000 1.142 222 T CB -0.362 68.506 68.868 0.000 0.000 0.866 222 T HN 0.184 nan 8.240 nan 0.000 0.444 223 A N 1.554 124.243 122.820 -0.218 0.000 1.902 223 A HA 0.077 4.395 4.320 -0.004 0.000 0.217 223 A C 2.405 179.889 177.584 -0.168 0.000 1.181 223 A CA 1.373 53.245 52.037 -0.275 0.000 0.623 223 A CB -0.879 18.001 19.000 -0.200 0.000 0.818 223 A HN 0.572 nan 8.150 nan 0.000 0.443 224 I N -0.745 119.767 120.570 -0.097 0.000 2.252 224 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 224 I C 2.507 178.587 176.117 -0.061 0.000 1.102 224 I CA 1.849 63.114 61.300 -0.058 0.000 1.385 224 I CB -0.201 37.781 38.000 -0.030 0.000 1.064 224 I HN 0.327 nan 8.210 nan 0.000 0.414 225 K N 1.606 121.965 120.400 -0.068 0.000 2.026 225 K HA -0.160 4.158 4.320 -0.004 0.000 0.208 225 K C 2.125 178.676 176.600 -0.081 0.000 1.048 225 K CA 1.719 57.969 56.287 -0.061 0.000 0.929 225 K CB -0.334 32.134 32.500 -0.053 0.000 0.713 225 K HN 0.253 nan 8.250 nan 0.000 0.439 226 A N 0.027 122.768 122.820 -0.131 0.000 1.883 226 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 226 A C 2.231 179.741 177.584 -0.124 0.000 1.186 226 A CA 2.559 54.498 52.037 -0.163 0.000 0.624 226 A CB -1.367 17.454 19.000 -0.299 0.000 0.822 226 A HN 0.635 nan 8.150 nan 0.000 0.444 227 T N -3.372 111.116 114.554 -0.110 0.000 3.100 227 T HA 0.073 4.421 4.350 -0.004 0.000 0.253 227 T C 1.762 176.457 174.700 -0.008 0.000 1.118 227 T CA 1.134 63.205 62.100 -0.049 0.000 1.058 227 T CB -0.129 68.724 68.868 -0.025 0.000 0.953 227 T HN 0.372 nan 8.240 nan 0.000 0.515 228 S N 1.902 117.586 115.700 -0.026 0.000 2.380 228 S HA -0.077 4.391 4.470 -0.004 0.000 0.229 228 S C 2.089 176.685 174.600 -0.007 0.000 1.050 228 S CA 1.870 60.061 58.200 -0.015 0.000 1.100 228 S CB -1.164 62.023 63.200 -0.021 0.000 0.984 228 S HN 0.746 nan 8.310 nan 0.000 0.434 229 G N -0.889 107.905 108.800 -0.009 0.000 3.284 229 G HA2 0.413 4.371 3.960 -0.004 0.000 0.236 229 G HA3 0.413 4.371 3.960 -0.004 0.000 0.236 229 G C 0.983 175.881 174.900 -0.004 0.000 1.158 229 G CA 0.038 45.134 45.100 -0.007 0.000 0.774 229 G HN 0.568 nan 8.290 nan 0.000 0.545 230 I N -2.173 118.402 120.570 0.008 0.000 3.650 230 I HA 0.320 4.488 4.170 -0.004 0.000 0.261 230 I C -0.190 175.970 176.117 0.071 0.000 1.154 230 I CA -0.214 61.101 61.300 0.024 0.000 1.418 230 I CB 0.645 38.652 38.000 0.011 0.000 1.539 230 I HN 0.007 nan 8.210 nan 0.000 0.449 231 Y N 2.047 122.323 120.300 -0.040 0.000 2.350 231 Y HA 0.515 5.063 4.550 -0.004 0.000 0.338 231 Y C 0.112 176.002 175.900 -0.017 0.000 0.961 231 Y CA -0.540 57.547 58.100 -0.021 0.000 1.100 231 Y CB 1.317 39.757 38.460 -0.034 0.000 1.179 231 Y HN -0.043 nan 8.280 nan 0.000 0.454 232 L N 5.343 126.351 121.223 -0.358 0.000 2.766 232 L HA 0.373 4.711 4.340 -0.004 0.000 0.242 232 L C 1.215 178.002 176.870 -0.138 0.000 1.136 232 L CA -0.086 54.654 54.840 -0.166 0.000 0.933 232 L CB 0.122 42.096 42.059 -0.141 0.000 1.241 232 L HN 0.804 nan 8.230 nan 0.000 0.522 233 G N 1.691 110.367 108.800 -0.207 0.000 2.664 233 G HA2 0.278 4.235 3.960 -0.004 0.000 0.242 233 G HA3 0.278 4.235 3.960 -0.004 0.000 0.242 233 G C -2.237 172.712 174.900 0.083 0.000 1.225 233 G CA -0.435 44.666 45.100 0.002 0.000 0.849 233 G HN -0.053 nan 8.290 nan 0.000 0.581 234 P HA 0.439 nan 4.420 nan 0.000 0.274 234 P C -0.619 176.709 177.300 0.046 0.000 1.231 234 P CA -0.244 62.882 63.100 0.043 0.000 0.790 234 P CB 1.403 33.118 31.700 0.025 0.000 0.951 235 A N 1.874 124.715 122.820 0.035 0.000 2.317 235 A HA 0.542 4.860 4.320 -0.004 0.000 0.327 235 A C 0.243 177.845 177.584 0.030 0.000 1.178 235 A CA -0.441 51.614 52.037 0.030 0.000 0.817 235 A CB 0.428 19.446 19.000 0.030 0.000 1.189 235 A HN 0.472 nan 8.150 nan 0.000 0.489 236 S N 2.330 118.050 115.700 0.034 0.000 2.610 236 S HA 0.552 5.020 4.470 -0.004 0.000 0.273 236 S C -2.519 172.181 174.600 0.167 0.000 1.274 236 S CA -0.829 57.415 58.200 0.073 0.000 1.023 236 S CB 0.732 63.916 63.200 -0.027 0.000 0.962 236 S HN 0.585 nan 8.310 nan 0.000 0.523 237 P HA 0.198 nan 4.420 nan 0.000 0.276 237 P C 0.229 177.614 177.300 0.142 0.000 1.230 237 P CA -0.483 62.705 63.100 0.147 0.000 0.776 237 P CB 0.449 32.226 31.700 0.128 0.000 0.888 238 K N 2.649 123.101 120.400 0.087 0.000 2.097 238 K HA -0.215 4.102 4.320 -0.004 0.000 0.205 238 K C 1.746 178.367 176.600 0.034 0.000 1.050 238 K CA 1.461 57.777 56.287 0.048 0.000 0.938 238 K CB -0.427 32.094 32.500 0.036 0.000 0.718 238 K HN 0.389 nan 8.250 nan 0.000 0.442 239 E N 1.793 122.039 120.200 0.077 0.000 2.038 239 E HA -0.286 4.062 4.350 -0.004 0.000 0.195 239 E C 2.212 178.908 176.600 0.160 0.000 1.000 239 E CA 1.641 58.145 56.400 0.172 0.000 0.803 239 E CB -0.065 29.733 29.700 0.163 0.000 0.750 239 E HN 0.517 nan 8.360 nan 0.000 0.448 240 E N -0.120 120.093 120.200 0.022 0.000 2.072 240 E HA -0.214 4.134 4.350 -0.004 0.000 0.191 240 E C 2.176 178.507 176.600 -0.448 0.000 0.985 240 E CA 1.142 57.463 56.400 -0.132 0.000 0.801 240 E CB -0.290 29.407 29.700 -0.004 0.000 0.750 240 E HN 0.465 nan 8.360 nan 0.000 0.452 241 C N 0.521 119.477 119.300 -0.574 0.000 2.376 241 C HA -0.209 4.249 4.460 -0.004 0.000 0.275 241 C C 2.918 177.645 174.990 -0.438 0.000 1.200 241 C CA 1.718 60.243 59.018 -0.822 0.000 1.756 241 C CB -1.257 26.285 27.740 -0.330 0.000 2.050 241 C HN 0.624 nan 8.230 nan 0.000 0.460 242 A N -0.359 122.340 122.820 -0.202 0.000 1.917 242 A HA -0.167 4.151 4.320 -0.004 0.000 0.219 242 A C 2.102 179.572 177.584 -0.190 0.000 1.182 242 A CA 2.069 54.051 52.037 -0.091 0.000 0.633 242 A CB -0.861 18.205 19.000 0.109 0.000 0.819 242 A HN 0.670 nan 8.150 nan 0.000 0.448 243 L N -0.295 120.709 121.223 -0.365 0.000 2.017 243 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 243 L C 2.422 179.042 176.870 -0.417 0.000 1.073 243 L CA 2.153 56.672 54.840 -0.535 0.000 0.745 243 L CB -0.430 41.247 42.059 -0.635 0.000 0.894 243 L HN 0.376 nan 8.230 nan 0.000 0.432 244 E N -0.290 119.674 120.200 -0.393 0.000 2.110 244 E HA -0.221 4.127 4.350 -0.004 0.000 0.193 244 E C 2.333 178.771 176.600 -0.271 0.000 0.988 244 E CA 1.558 57.766 56.400 -0.321 0.000 0.804 244 E CB -0.304 29.207 29.700 -0.313 0.000 0.745 244 E HN 0.570 nan 8.360 nan 0.000 0.458 245 I N 1.740 122.155 120.570 -0.258 0.000 2.118 245 I HA -0.309 3.859 4.170 -0.004 0.000 0.241 245 I C 2.534 178.528 176.117 -0.205 0.000 1.070 245 I CA 1.286 62.468 61.300 -0.195 0.000 1.327 245 I CB -0.422 37.483 38.000 -0.159 0.000 1.034 245 I HN 0.118 nan 8.210 nan 0.000 0.405 246 I N -1.060 119.367 120.570 -0.239 0.000 2.315 246 I HA -0.234 3.933 4.170 -0.004 0.000 0.248 246 I C 2.393 178.268 176.117 -0.403 0.000 1.117 246 I CA 1.436 62.584 61.300 -0.252 0.000 1.404 246 I CB -0.933 36.949 38.000 -0.197 0.000 1.071 246 I HN 0.216 nan 8.210 nan 0.000 0.419 247 K N 1.756 121.809 120.400 -0.577 0.000 1.991 247 K HA -0.120 4.198 4.320 -0.004 0.000 0.212 247 K C 2.295 178.704 176.600 -0.319 0.000 1.049 247 K CA 1.973 57.823 56.287 -0.728 0.000 0.932 247 K CB -0.618 31.542 32.500 -0.567 0.000 0.717 247 K HN 0.512 nan 8.250 nan 0.000 0.441 248 G N 0.345 109.017 108.800 -0.213 0.000 2.442 248 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.219 248 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.219 248 G C 1.456 176.303 174.900 -0.088 0.000 1.141 248 G CA 1.426 46.457 45.100 -0.114 0.000 0.763 248 G HN 0.281 nan 8.290 nan 0.000 0.554 249 T N 1.418 115.907 114.554 -0.108 0.000 2.857 249 T HA 0.122 4.470 4.350 -0.004 0.000 0.266 249 T C 2.803 177.485 174.700 -0.030 0.000 1.048 249 T CA 1.290 63.347 62.100 -0.070 0.000 1.139 249 T CB -0.244 68.576 68.868 -0.080 0.000 0.874 249 T HN 0.360 nan 8.240 nan 0.000 0.455 250 A N 1.327 124.131 122.820 -0.027 0.000 1.898 250 A HA 0.079 4.397 4.320 -0.004 0.000 0.216 250 A C 1.968 179.602 177.584 0.083 0.000 1.181 250 A CA 0.975 53.049 52.037 0.062 0.000 0.620 250 A CB -0.676 18.429 19.000 0.174 0.000 0.819 250 A HN 0.342 nan 8.150 nan 0.000 0.442 251 L N -0.700 120.564 121.223 0.067 0.000 2.622 251 L HA 0.073 4.411 4.340 -0.004 0.000 0.233 251 L C 0.835 177.727 176.870 0.036 0.000 1.156 251 L CA 0.972 55.853 54.840 0.068 0.000 0.866 251 L CB -1.174 40.922 42.059 0.062 0.000 0.980 251 L HN 0.459 nan 8.230 nan 0.000 0.448 252 R N -0.540 119.973 120.500 0.021 0.000 3.423 252 R HA -0.211 4.127 4.340 -0.004 0.000 0.271 252 R C 0.049 176.357 176.300 0.014 0.000 1.093 252 R CA 0.306 56.417 56.100 0.017 0.000 0.730 252 R CB -2.105 28.211 30.300 0.027 0.000 1.190 252 R HN 0.491 nan 8.270 nan 0.000 0.437 253 Q N -0.130 119.671 119.800 0.001 0.000 2.260 253 Q HA 0.101 4.439 4.340 -0.004 0.000 0.242 253 Q C 0.599 176.596 176.000 -0.005 0.000 0.932 253 Q CA -0.730 55.075 55.803 0.003 0.000 0.891 253 Q CB 0.827 29.564 28.738 -0.001 0.000 1.222 253 Q HN 0.034 nan 8.270 nan 0.000 0.453 254 D N 1.029 121.432 120.400 0.006 0.000 2.097 254 D HA -0.112 4.525 4.640 -0.004 0.000 0.195 254 D C -0.244 176.037 176.300 -0.031 0.000 0.989 254 D CA 1.501 55.502 54.000 0.001 0.000 0.827 254 D CB 0.321 41.133 40.800 0.020 0.000 0.966 254 D HN 0.433 nan 8.370 nan 0.000 0.456 255 E N -0.732 119.447 120.200 -0.034 0.000 2.367 255 E HA 0.396 4.744 4.350 -0.004 0.000 0.273 255 E C -0.729 175.805 176.600 -0.110 0.000 0.903 255 E CA -0.766 55.564 56.400 -0.116 0.000 0.764 255 E CB 2.645 32.281 29.700 -0.106 0.000 1.252 255 E HN -0.104 nan 8.360 nan 0.000 0.446 256 M N 2.687 122.153 119.600 -0.224 0.000 2.263 256 M HA 0.343 4.821 4.480 -0.004 0.000 0.295 256 M C -2.214 173.947 176.300 -0.233 0.000 1.028 256 M CA -0.663 54.559 55.300 -0.129 0.000 0.921 256 M CB 1.042 33.580 32.600 -0.102 0.000 1.601 256 M HN 0.590 nan 8.290 nan 0.000 0.440 257 Y N 4.519 124.807 120.300 -0.020 0.000 2.331 257 Y HA 0.389 4.937 4.550 -0.004 0.000 0.338 257 Y C -1.124 174.810 175.900 0.057 0.000 0.976 257 Y CA -0.241 57.851 58.100 -0.014 0.000 1.137 257 Y CB 1.284 39.697 38.460 -0.077 0.000 1.172 257 Y HN 0.568 nan 8.280 nan 0.000 0.478 258 Y N 3.785 124.109 120.300 0.041 0.000 2.681 258 Y HA 0.480 5.028 4.550 -0.003 0.000 0.347 258 Y C -0.762 175.143 175.900 0.009 0.000 1.029 258 Y CA -0.560 57.546 58.100 0.010 0.000 1.279 258 Y CB 0.903 39.349 38.460 -0.023 0.000 1.096 258 Y HN 0.484 nan 8.280 nan 0.000 0.580 259 V N 3.882 123.625 119.914 -0.285 0.000 3.337 259 V HA 0.303 4.421 4.120 -0.004 0.000 0.307 259 V C 1.074 177.004 176.094 -0.274 0.000 1.505 259 V CA 0.817 63.000 62.300 -0.196 0.000 1.072 259 V CB 0.368 32.151 31.823 -0.067 0.000 0.929 259 V HN 1.073 nan 8.190 nan 0.000 0.455 260 G N 1.274 109.831 108.800 -0.404 0.000 2.143 260 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.249 260 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.249 260 G C 0.224 174.984 174.900 -0.233 0.000 0.981 260 G CA 0.956 45.878 45.100 -0.298 0.000 0.665 260 G HN 1.707 nan 8.290 nan 0.000 0.528 261 S N -2.183 113.351 115.700 -0.276 0.000 2.565 261 S HA 0.645 5.113 4.470 -0.004 0.000 0.274 261 S C 0.587 175.035 174.600 -0.253 0.000 1.144 261 S CA -0.018 58.008 58.200 -0.289 0.000 0.849 261 S CB 1.287 64.132 63.200 -0.591 0.000 1.103 261 S HN 0.198 nan 8.310 nan 0.000 0.455 262 R N 0.664 121.104 120.500 -0.101 0.000 2.210 262 R HA 0.102 4.440 4.340 -0.004 0.000 0.203 262 R C 1.535 177.907 176.300 0.120 0.000 1.010 262 R CA 1.204 57.313 56.100 0.014 0.000 1.008 262 R CB -0.029 30.338 30.300 0.112 0.000 0.923 262 R HN 0.903 nan 8.270 nan 0.000 0.469 263 W N -0.546 120.807 121.300 0.088 0.000 2.640 263 W HA 0.051 4.709 4.660 -0.003 0.000 0.268 263 W C 1.208 177.792 176.519 0.108 0.000 1.263 263 W CA 0.041 57.473 57.345 0.146 0.000 1.344 263 W CB -0.886 28.619 29.460 0.075 0.000 1.093 263 W HN -0.273 nan 8.180 nan 0.000 0.603 264 V N 3.918 123.485 119.914 -0.577 0.000 2.282 264 V HA -0.277 3.841 4.120 -0.004 0.000 0.249 264 V C 0.193 176.142 176.094 -0.242 0.000 1.057 264 V CA 2.902 64.901 62.300 -0.501 0.000 1.032 264 V CB -2.163 29.277 31.823 -0.639 0.000 0.645 264 V HN -0.050 nan 8.190 nan 0.000 0.447 265 P HA -0.190 nan 4.420 nan 0.000 0.219 265 P C 1.293 178.244 177.300 -0.582 0.000 1.146 265 P CA 1.653 64.363 63.100 -0.650 0.000 0.808 265 P CB -0.154 31.061 31.700 -0.809 0.000 0.779 266 Y N 0.156 120.338 120.300 -0.198 0.000 2.224 266 Y HA -0.090 4.458 4.550 -0.004 0.000 0.289 266 Y C 2.519 178.384 175.900 -0.058 0.000 1.146 266 Y CA 0.831 58.871 58.100 -0.101 0.000 1.182 266 Y CB -0.912 37.544 38.460 -0.007 0.000 0.983 266 Y HN -0.171 nan 8.280 nan 0.000 0.524 267 L N -0.394 120.898 121.223 0.115 0.000 2.554 267 L HA -0.056 4.282 4.340 -0.004 0.000 0.226 267 L C 1.180 178.071 176.870 0.035 0.000 1.137 267 L CA 0.633 55.531 54.840 0.096 0.000 0.863 267 L CB -0.254 41.899 42.059 0.157 0.000 0.985 267 L HN 0.343 nan 8.230 nan 0.000 0.451 268 L N -1.085 120.112 121.223 -0.043 0.000 2.638 268 L HA 0.234 4.571 4.340 -0.004 0.000 0.232 268 L C 1.692 178.583 176.870 0.035 0.000 1.099 268 L CA 0.125 54.970 54.840 0.008 0.000 0.883 268 L CB 0.058 42.158 42.059 0.070 0.000 1.136 268 L HN 0.139 nan 8.230 nan 0.000 0.492 269 G N 0.742 109.518 108.800 -0.040 0.000 3.820 269 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.293 269 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.293 269 G C 0.259 175.184 174.900 0.041 0.000 1.152 269 G CA -0.493 44.621 45.100 0.023 0.000 0.921 269 G HN 0.400 nan 8.290 nan 0.000 0.544 270 N N 1.631 120.359 118.700 0.046 0.000 1.801 270 N HA -0.098 4.640 4.740 -0.004 0.000 0.315 270 N C -1.231 174.310 175.510 0.052 0.000 1.326 270 N CA -0.209 52.872 53.050 0.051 0.000 0.840 270 N CB 1.180 39.699 38.487 0.053 0.000 1.126 270 N HN 0.140 nan 8.380 nan 0.000 0.499 271 P HA -0.134 nan 4.420 nan 0.000 0.219 271 P C 1.531 178.858 177.300 0.045 0.000 1.146 271 P CA 1.629 64.756 63.100 0.046 0.000 0.808 271 P CB -0.197 31.530 31.700 0.045 0.000 0.779 272 G N 1.315 110.143 108.800 0.047 0.000 2.476 272 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.218 272 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.218 272 G C 1.841 176.777 174.900 0.061 0.000 1.164 272 G CA 1.376 46.506 45.100 0.050 0.000 0.768 272 G HN 0.343 nan 8.290 nan 0.000 0.560 273 R N 0.308 120.845 120.500 0.061 0.000 2.083 273 R HA -0.038 4.300 4.340 -0.004 0.000 0.237 273 R C 2.390 178.739 176.300 0.081 0.000 1.137 273 R CA 1.816 57.956 56.100 0.067 0.000 0.951 273 R CB -0.381 29.955 30.300 0.059 0.000 0.851 273 R HN 0.167 nan 8.270 nan 0.000 0.434 274 K N 0.763 121.209 120.400 0.076 0.000 2.034 274 K HA -0.112 4.206 4.320 -0.004 0.000 0.214 274 K C 1.935 178.607 176.600 0.119 0.000 1.051 274 K CA 2.207 58.545 56.287 0.086 0.000 0.931 274 K CB -0.484 32.051 32.500 0.057 0.000 0.715 274 K HN 0.315 nan 8.250 nan 0.000 0.446 275 I N -0.343 120.282 120.570 0.091 0.000 2.179 275 I HA -0.290 3.878 4.170 -0.004 0.000 0.242 275 I C 2.275 178.502 176.117 0.184 0.000 1.088 275 I CA 1.113 62.481 61.300 0.113 0.000 1.357 275 I CB -0.224 37.811 38.000 0.060 0.000 1.051 275 I HN 0.169 nan 8.210 nan 0.000 0.409 276 M N 0.870 120.551 119.600 0.135 0.000 2.132 276 M HA -0.184 4.294 4.480 -0.004 0.000 0.263 276 M C 2.065 178.452 176.300 0.145 0.000 1.065 276 M CA 1.831 57.208 55.300 0.127 0.000 1.122 276 M CB -0.488 32.167 32.600 0.092 0.000 1.365 276 M HN 0.104 nan 8.290 nan 0.000 0.411 277 E N -1.386 118.902 120.200 0.147 0.000 2.110 277 E HA -0.224 4.124 4.350 -0.004 0.000 0.193 277 E C 1.866 178.568 176.600 0.169 0.000 0.988 277 E CA 1.443 57.930 56.400 0.144 0.000 0.804 277 E CB -0.407 29.366 29.700 0.121 0.000 0.745 277 E HN 0.547 nan 8.360 nan 0.000 0.458 278 F N 1.319 121.309 119.950 0.066 0.000 2.102 278 F HA -0.166 4.359 4.527 -0.004 0.000 0.298 278 F C 1.924 177.774 175.800 0.084 0.000 1.105 278 F CA 1.289 59.327 58.000 0.064 0.000 1.239 278 F CB -0.051 38.978 39.000 0.048 0.000 0.991 278 F HN -0.089 nan 8.300 nan 0.000 0.474 279 L N -0.851 120.511 121.223 0.233 0.000 2.093 279 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 279 L C 2.478 179.390 176.870 0.070 0.000 1.085 279 L CA 1.308 56.231 54.840 0.139 0.000 0.755 279 L CB -0.850 41.315 42.059 0.177 0.000 0.904 279 L HN 0.087 nan 8.230 nan 0.000 0.435 280 S N -0.212 115.550 115.700 0.103 0.000 2.428 280 S HA -0.062 4.406 4.470 -0.004 0.000 0.230 280 S C 2.170 176.903 174.600 0.221 0.000 1.014 280 S CA 0.929 59.211 58.200 0.137 0.000 0.957 280 S CB -0.084 63.209 63.200 0.155 0.000 0.784 280 S HN 0.473 nan 8.310 nan 0.000 0.499 281 A N 1.390 124.316 122.820 0.176 0.000 1.978 281 A HA 0.086 4.404 4.320 -0.004 0.000 0.220 281 A C 2.131 179.943 177.584 0.380 0.000 1.170 281 A CA 1.543 53.747 52.037 0.279 0.000 0.636 281 A CB -0.737 18.327 19.000 0.106 0.000 0.810 281 A HN 0.506 nan 8.150 nan 0.000 0.448 282 A N -1.126 121.798 122.820 0.172 0.000 2.235 282 A HA 0.134 4.451 4.320 -0.004 0.000 0.208 282 A C 1.639 179.297 177.584 0.123 0.000 1.172 282 A CA 1.387 53.517 52.037 0.155 0.000 0.786 282 A CB -0.291 18.732 19.000 0.038 0.000 0.804 282 A HN 0.519 nan 8.150 nan 0.000 0.479 283 E N -1.651 118.624 120.200 0.126 0.000 2.452 283 E HA 0.158 4.506 4.350 -0.004 0.000 0.197 283 E C -0.518 176.006 176.600 -0.126 0.000 1.022 283 E CA -0.092 56.309 56.400 0.002 0.000 0.890 283 E CB -0.010 29.674 29.700 -0.028 0.000 0.918 283 E HN 0.610 nan 8.360 nan 0.000 0.496 284 Y N 0.762 120.845 120.300 -0.362 0.000 2.314 284 Y HA 0.178 4.726 4.550 -0.003 0.000 0.334 284 Y C 0.797 176.318 175.900 -0.631 0.000 1.266 284 Y CA -0.514 57.182 58.100 -0.672 0.000 1.391 284 Y CB 0.453 38.067 38.460 -1.410 0.000 1.306 284 Y HN -0.118 nan 8.280 nan 0.000 0.558 285 N N 1.881 120.376 118.700 -0.343 0.000 2.500 285 N HA 0.003 4.741 4.740 -0.004 0.000 0.236 285 N C -0.198 175.202 175.510 -0.183 0.000 1.022 285 N CA -0.178 52.753 53.050 -0.198 0.000 0.935 285 N CB 0.193 38.620 38.487 -0.100 0.000 1.147 285 N HN 0.775 nan 8.380 nan 0.000 0.512 286 W N 2.218 123.557 121.300 0.066 0.000 2.436 286 W HA -0.026 4.632 4.660 -0.003 0.000 0.284 286 W C 1.501 178.035 176.519 0.025 0.000 1.225 286 W CA -0.103 57.264 57.345 0.038 0.000 1.271 286 W CB 0.309 29.771 29.460 0.004 0.000 1.114 286 W HN 0.464 nan 8.180 nan 0.000 0.559 287 D N 0.255 120.786 120.400 0.218 0.000 2.106 287 D HA -0.218 4.420 4.640 -0.004 0.000 0.191 287 D C 1.580 177.936 176.300 0.093 0.000 0.997 287 D CA 1.614 55.691 54.000 0.129 0.000 0.834 287 D CB -0.704 40.148 40.800 0.087 0.000 0.956 287 D HN 0.118 nan 8.370 nan 0.000 0.448 288 N N -0.325 118.413 118.700 0.063 0.000 2.080 288 N HA -0.081 4.657 4.740 -0.004 0.000 0.189 288 N C 1.948 177.494 175.510 0.060 0.000 1.036 288 N CA 0.504 53.579 53.050 0.042 0.000 0.846 288 N CB -0.462 38.030 38.487 0.008 0.000 1.015 288 N HN 0.001 nan 8.380 nan 0.000 0.423 289 V N 1.195 121.151 119.914 0.070 0.000 2.252 289 V HA -0.225 3.893 4.120 -0.004 0.000 0.249 289 V C 2.164 178.341 176.094 0.139 0.000 1.056 289 V CA 1.520 63.881 62.300 0.101 0.000 1.022 289 V CB -0.654 31.234 31.823 0.107 0.000 0.641 289 V HN 0.262 nan 8.190 nan 0.000 0.445 290 L N 0.690 122.020 121.223 0.178 0.000 2.141 290 L HA -0.130 4.207 4.340 -0.004 0.000 0.209 290 L C 2.553 179.471 176.870 0.080 0.000 1.094 290 L CA 1.775 56.696 54.840 0.135 0.000 0.763 290 L CB -0.600 41.541 42.059 0.137 0.000 0.908 290 L HN 0.543 nan 8.230 nan 0.000 0.437 291 S N -1.386 114.357 115.700 0.072 0.000 2.446 291 S HA -0.019 4.449 4.470 -0.004 0.000 0.225 291 S C 1.714 176.343 174.600 0.047 0.000 1.016 291 S CA 0.312 58.542 58.200 0.050 0.000 0.943 291 S CB -0.298 62.928 63.200 0.044 0.000 0.786 291 S HN 0.365 nan 8.310 nan 0.000 0.508 292 N N 2.306 121.039 118.700 0.056 0.000 2.142 292 N HA -0.081 4.657 4.740 -0.004 0.000 0.186 292 N C 1.744 177.293 175.510 0.065 0.000 1.023 292 N CA 1.597 54.682 53.050 0.059 0.000 0.852 292 N CB -0.577 37.944 38.487 0.057 0.000 0.998 292 N HN 0.712 nan 8.380 nan 0.000 0.424 293 E N 2.022 122.260 120.200 0.063 0.000 2.085 293 E HA -0.221 4.127 4.350 -0.004 0.000 0.194 293 E C 1.664 178.271 176.600 0.013 0.000 0.994 293 E CA 1.720 58.151 56.400 0.051 0.000 0.801 293 E CB -0.098 29.638 29.700 0.061 0.000 0.743 293 E HN 0.475 nan 8.360 nan 0.000 0.453 294 K N 1.219 121.624 120.400 0.009 0.000 2.228 294 K HA -0.025 4.293 4.320 -0.004 0.000 0.202 294 K C 2.137 178.717 176.600 -0.033 0.000 1.051 294 K CA 1.176 57.448 56.287 -0.024 0.000 0.960 294 K CB -0.504 31.989 32.500 -0.012 0.000 0.743 294 K HN 0.266 nan 8.250 nan 0.000 0.458 295 L N -1.089 120.142 121.223 0.013 0.000 1.976 295 L HA 0.039 4.377 4.340 -0.004 0.000 0.209 295 L C 0.667 177.596 176.870 0.098 0.000 1.071 295 L CA 1.908 56.780 54.840 0.053 0.000 0.746 295 L CB -0.680 41.424 42.059 0.075 0.000 0.890 295 L HN 0.378 nan 8.230 nan 0.000 0.432 296 Y N -1.657 118.656 120.300 0.021 0.000 2.942 296 Y HA 0.470 5.018 4.550 -0.004 0.000 0.254 296 Y C 0.815 176.731 175.900 0.027 0.000 2.044 296 Y CA 0.025 58.138 58.100 0.021 0.000 1.022 296 Y CB -0.057 38.414 38.460 0.018 0.000 2.648 296 Y HN 0.445 nan 8.280 nan 0.000 0.369 297 G N 0.000 109.127 108.800 0.545 0.000 5.446 297 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 297 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 297 G CA 0.000 45.288 45.100 0.313 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925