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 1pyf_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKAKLGKSDL QVFPIGLGTN AVGGHNLYPN LNEETGKELV REAIRNGVTX DATA SEQUENCE LDTAYIYGIG RSEELIGEVL REFNREDVVI ATKAAHRKQG NDFVFDNSPD DATA SEQUENCE FLKKSVDESL KRLNTDYIDL FYIHFPDEHT PKDEAVNALN EXKKAGKIRS DATA SEQUENCE IGVSNFSLEQ LKEANKDGLV DVLQGEYNLL NREAEKTFFP YTKEHNISFI DATA SEQUENCE PYFPLVSGLL AGKYTEDTTF PEGDLRNEQE HFKGERFKEN IRKVNKLAPI DATA SEQUENCE AEKHNVDIPH IVLAWYLARP EIDILIPGAK RADQLIDNIK TADVTLSQED DATA SEQUENCE ISFIDKLFAP G 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.695 176.600 0.158 0.000 0.988 2 K CA 0.000 56.389 56.287 0.170 0.000 0.838 2 K CB 0.000 32.595 32.500 0.159 0.000 1.064 3 K N 0.644 121.079 120.400 0.058 0.000 2.535 3 K HA 0.686 5.008 4.320 0.003 0.000 0.250 3 K C -1.467 175.130 176.600 -0.006 0.000 0.948 3 K CA -0.541 55.771 56.287 0.041 0.000 0.796 3 K CB 2.052 34.582 32.500 0.050 0.000 1.216 3 K HN 0.116 nan 8.250 nan 0.000 0.432 4 A N 2.441 125.248 122.820 -0.023 0.000 2.340 4 A HA 0.498 4.820 4.320 0.003 0.000 0.331 4 A C -0.584 176.985 177.584 -0.024 0.000 1.140 4 A CA -0.678 51.337 52.037 -0.037 0.000 0.801 4 A CB 1.022 19.986 19.000 -0.061 0.000 1.234 4 A HN 0.634 nan 8.150 nan 0.000 0.469 5 K N 2.527 122.910 120.400 -0.028 0.000 2.248 5 K HA 0.434 4.756 4.320 0.003 0.000 0.281 5 K C -0.961 175.619 176.600 -0.034 0.000 1.054 5 K CA -0.343 55.928 56.287 -0.026 0.000 0.903 5 K CB 0.336 32.820 32.500 -0.027 0.000 1.077 5 K HN 0.688 nan 8.250 nan 0.000 0.474 6 L N 5.880 127.083 121.223 -0.032 0.000 2.415 6 L HA 0.135 4.477 4.340 0.003 0.000 0.269 6 L C 1.097 177.940 176.870 -0.045 0.000 1.244 6 L CA 0.178 54.994 54.840 -0.040 0.000 1.113 6 L CB -0.866 41.168 42.059 -0.043 0.000 1.352 6 L HN 1.149 nan 8.230 nan 0.000 0.433 7 G N 2.424 111.197 108.800 -0.045 0.000 2.582 7 G HA2 -0.371 3.591 3.960 0.003 0.000 0.288 7 G HA3 -0.371 3.591 3.960 0.003 0.000 0.288 7 G C 0.790 175.668 174.900 -0.038 0.000 1.247 7 G CA 0.353 45.428 45.100 -0.042 0.000 0.972 7 G HN 0.599 nan 8.290 nan 0.000 0.557 8 K N 1.070 121.449 120.400 -0.034 0.000 2.280 8 K HA 0.092 4.414 4.320 0.003 0.000 0.202 8 K C 2.112 178.692 176.600 -0.033 0.000 1.047 8 K CA 1.081 57.350 56.287 -0.030 0.000 0.942 8 K CB -0.263 32.224 32.500 -0.022 0.000 0.739 8 K HN 0.734 nan 8.250 nan 0.000 0.457 9 S N 0.735 116.411 115.700 -0.040 0.000 2.608 9 S HA 0.017 4.489 4.470 0.003 0.000 0.261 9 S C 0.350 174.930 174.600 -0.032 0.000 1.314 9 S CA -0.515 57.661 58.200 -0.040 0.000 0.992 9 S CB 0.860 64.029 63.200 -0.052 0.000 0.935 9 S HN 0.039 nan 8.310 nan 0.000 0.564 10 D N 0.725 121.108 120.400 -0.028 0.000 2.395 10 D HA 0.236 4.878 4.640 0.003 0.000 0.226 10 D C -0.259 176.031 176.300 -0.015 0.000 1.146 10 D CA 0.092 54.078 54.000 -0.023 0.000 0.830 10 D CB -0.100 40.685 40.800 -0.024 0.000 0.958 10 D HN 0.445 nan 8.370 nan 0.000 0.501 11 L N 1.441 122.654 121.223 -0.016 0.000 2.319 11 L HA 0.159 4.500 4.340 0.003 0.000 0.280 11 L C 0.538 177.407 176.870 -0.002 0.000 1.099 11 L CA -0.153 54.684 54.840 -0.004 0.000 0.828 11 L CB 0.805 42.859 42.059 -0.009 0.000 1.150 11 L HN -0.292 nan 8.230 nan 0.000 0.442 12 Q N 4.415 124.221 119.800 0.010 0.000 2.348 12 Q HA 0.555 4.896 4.340 0.003 0.000 0.265 12 Q C -0.644 175.375 176.000 0.031 0.000 0.998 12 Q CA -0.369 55.442 55.803 0.014 0.000 0.831 12 Q CB 2.642 31.390 28.738 0.017 0.000 1.251 12 Q HN 0.543 nan 8.270 nan 0.000 0.456 13 V N -0.596 119.338 119.914 0.033 0.000 3.049 13 V HA 0.591 4.713 4.120 0.003 0.000 0.309 13 V C -0.504 175.645 176.094 0.091 0.000 1.148 13 V CA -1.292 61.047 62.300 0.066 0.000 0.990 13 V CB 1.832 33.685 31.823 0.051 0.000 1.039 13 V HN 0.572 nan 8.190 nan 0.000 0.430 14 F N 5.401 125.347 119.950 -0.006 0.000 2.563 14 F HA 0.476 5.004 4.527 0.003 0.000 0.363 14 F C -1.119 174.683 175.800 0.003 0.000 1.123 14 F CA -1.506 56.492 58.000 -0.002 0.000 1.307 14 F CB 1.297 40.294 39.000 -0.006 0.000 1.115 14 F HN 0.520 nan 8.300 nan 0.000 0.592 15 P HA -0.065 nan 4.420 nan 0.000 0.234 15 P C -0.146 177.011 177.300 -0.238 0.000 1.167 15 P CA 1.078 63.960 63.100 -0.363 0.000 0.763 15 P CB 0.084 31.561 31.700 -0.371 0.000 0.835 16 I N 0.271 120.720 120.570 -0.201 0.000 2.382 16 I HA 0.396 4.567 4.170 0.003 0.000 0.286 16 I C 0.981 177.206 176.117 0.180 0.000 1.002 16 I CA -0.759 60.576 61.300 0.058 0.000 1.135 16 I CB 1.241 39.343 38.000 0.169 0.000 1.288 16 I HN -0.163 nan 8.210 nan 0.000 0.448 17 G N 5.518 114.381 108.800 0.106 0.000 2.601 17 G HA2 0.637 4.599 3.960 0.003 0.000 0.317 17 G HA3 0.637 4.599 3.960 0.003 0.000 0.317 17 G C -1.397 173.545 174.900 0.070 0.000 1.246 17 G CA -0.465 44.690 45.100 0.092 0.000 1.012 17 G HN 0.402 nan 8.290 nan 0.000 0.494 18 L N 0.402 121.651 121.223 0.044 0.000 2.333 18 L HA 0.743 5.085 4.340 0.003 0.000 0.280 18 L C 0.445 177.326 176.870 0.018 0.000 1.004 18 L CA -0.488 54.368 54.840 0.027 0.000 0.820 18 L CB 1.475 43.539 42.059 0.009 0.000 1.247 18 L HN 0.627 nan 8.230 nan 0.000 0.416 19 G N 1.651 110.456 108.800 0.009 0.000 2.353 19 G HA2 0.425 4.387 3.960 0.003 0.000 0.284 19 G HA3 0.425 4.387 3.960 0.003 0.000 0.284 19 G C 0.369 175.249 174.900 -0.033 0.000 1.172 19 G CA 0.241 45.340 45.100 -0.003 0.000 0.854 19 G HN 0.791 nan 8.290 nan 0.000 0.485 20 T N -0.595 113.949 114.554 -0.017 0.000 3.215 20 T HA 0.042 4.394 4.350 0.003 0.000 0.271 20 T C 1.372 175.976 174.700 -0.159 0.000 1.012 20 T CA -0.182 61.894 62.100 -0.040 0.000 0.899 20 T CB -0.175 68.720 68.868 0.045 0.000 1.089 20 T HN 0.472 nan 8.240 nan 0.000 0.552 21 N N 1.817 120.240 118.700 -0.462 0.000 2.520 21 N HA 0.099 4.841 4.740 0.003 0.000 0.185 21 N C 1.363 176.766 175.510 -0.180 0.000 1.068 21 N CA 0.780 53.394 53.050 -0.727 0.000 0.911 21 N CB -0.350 37.416 38.487 -1.203 0.000 0.961 21 N HN 0.519 nan 8.380 nan 0.000 0.446 22 A N -0.265 122.444 122.820 -0.183 0.000 2.423 22 A HA 0.376 4.698 4.320 0.003 0.000 0.246 22 A C -0.038 177.438 177.584 -0.180 0.000 1.278 22 A CA -0.412 51.463 52.037 -0.270 0.000 0.903 22 A CB 0.177 18.906 19.000 -0.452 0.000 0.997 22 A HN 0.100 nan 8.150 nan 0.000 0.510 23 V N 0.501 120.342 119.914 -0.122 0.000 2.277 23 V HA 0.530 4.652 4.120 0.003 0.000 0.269 23 V C 1.314 177.344 176.094 -0.106 0.000 1.036 23 V CA 0.490 62.739 62.300 -0.085 0.000 0.821 23 V CB -0.022 31.779 31.823 -0.037 0.000 1.052 23 V HN 0.934 nan 8.190 nan 0.000 0.462 24 G N 4.132 112.812 108.800 -0.200 0.000 2.155 24 G HA2 -0.215 3.747 3.960 0.003 0.000 0.257 24 G HA3 -0.215 3.747 3.960 0.003 0.000 0.257 24 G C 0.706 175.305 174.900 -0.502 0.000 0.983 24 G CA 0.010 44.877 45.100 -0.388 0.000 0.676 24 G HN 1.261 nan 8.290 nan 0.000 0.528 25 G N -0.062 108.564 108.800 -0.290 0.000 3.213 25 G HA2 0.459 4.421 3.960 0.003 0.000 0.263 25 G HA3 0.459 4.421 3.960 0.003 0.000 0.263 25 G C 0.889 175.740 174.900 -0.081 0.000 0.829 25 G CA 0.195 45.227 45.100 -0.114 0.000 1.983 25 G HN 0.544 nan 8.290 nan 0.000 0.616 26 H N 1.403 120.519 119.070 0.077 0.000 2.521 26 H HA -0.110 4.448 4.556 0.003 0.000 0.286 26 H C 2.036 177.388 175.328 0.039 0.000 1.034 26 H CA 1.360 57.448 56.048 0.065 0.000 1.278 26 H CB 0.229 30.018 29.762 0.045 0.000 1.386 26 H HN 0.619 nan 8.280 nan 0.000 0.567 27 N N 0.925 119.685 118.700 0.100 0.000 2.467 27 N HA -0.047 4.695 4.740 0.003 0.000 0.184 27 N C 1.485 176.980 175.510 -0.025 0.000 1.106 27 N CA 0.301 53.381 53.050 0.049 0.000 0.892 27 N CB -0.270 38.248 38.487 0.050 0.000 0.969 27 N HN 0.346 nan 8.380 nan 0.000 0.454 28 L N -1.811 119.362 121.223 -0.083 0.000 2.537 28 L HA 0.317 4.659 4.340 0.003 0.000 0.224 28 L C -0.277 176.295 176.870 -0.498 0.000 1.065 28 L CA 0.146 54.791 54.840 -0.326 0.000 0.860 28 L CB 0.096 41.868 42.059 -0.479 0.000 1.086 28 L HN -0.087 nan 8.230 nan 0.000 0.482 29 Y N 0.295 120.590 120.300 -0.008 0.000 2.492 29 Y HA 0.492 5.044 4.550 0.003 0.000 0.346 29 Y C -2.469 173.455 175.900 0.039 0.000 0.997 29 Y CA -2.559 55.541 58.100 -0.000 0.000 1.025 29 Y CB 1.412 39.858 38.460 -0.023 0.000 1.263 29 Y HN -0.224 nan 8.280 nan 0.000 0.454 30 P HA 0.209 nan 4.420 nan 0.000 0.282 30 P C -0.713 176.665 177.300 0.130 0.000 1.259 30 P CA -0.446 62.734 63.100 0.135 0.000 0.826 30 P CB 1.060 32.809 31.700 0.083 0.000 1.064 31 N N -1.022 117.739 118.700 0.102 0.000 2.725 31 N HA -0.149 4.593 4.740 0.003 0.000 0.249 31 N C -0.279 175.282 175.510 0.086 0.000 1.103 31 N CA 0.711 53.806 53.050 0.076 0.000 0.707 31 N CB -2.134 36.383 38.487 0.050 0.000 1.043 31 N HN 0.481 nan 8.380 nan 0.000 0.553 32 L N 0.408 121.723 121.223 0.153 0.000 2.417 32 L HA 0.226 4.567 4.340 0.003 0.000 0.268 32 L C 1.118 178.071 176.870 0.139 0.000 1.158 32 L CA -0.224 54.689 54.840 0.122 0.000 0.819 32 L CB 0.603 42.731 42.059 0.116 0.000 1.112 32 L HN 0.105 nan 8.230 nan 0.000 0.458 33 N N 1.835 120.578 118.700 0.072 0.000 2.425 33 N HA 0.096 4.838 4.740 0.003 0.000 0.268 33 N C 0.455 176.006 175.510 0.068 0.000 0.991 33 N CA -0.220 52.870 53.050 0.065 0.000 0.931 33 N CB 1.475 39.980 38.487 0.030 0.000 1.130 33 N HN 0.598 nan 8.380 nan 0.000 0.493 34 E N 1.879 122.138 120.200 0.097 0.000 2.150 34 E HA -0.122 4.230 4.350 0.003 0.000 0.193 34 E C 0.564 177.191 176.600 0.046 0.000 0.985 34 E CA 0.844 57.293 56.400 0.082 0.000 0.814 34 E CB 0.386 30.154 29.700 0.113 0.000 0.752 34 E HN 0.617 nan 8.360 nan 0.000 0.466 35 E N 0.288 120.512 120.200 0.039 0.000 2.152 35 E HA -0.091 4.261 4.350 0.003 0.000 0.192 35 E C 2.107 178.720 176.600 0.021 0.000 0.983 35 E CA 0.917 57.334 56.400 0.028 0.000 0.818 35 E CB -0.236 29.479 29.700 0.024 0.000 0.758 35 E HN 0.183 nan 8.360 nan 0.000 0.467 36 T N 0.329 114.893 114.554 0.015 0.000 2.788 36 T HA -0.100 4.252 4.350 0.003 0.000 0.268 36 T C 1.844 176.541 174.700 -0.004 0.000 1.044 36 T CA 1.359 63.461 62.100 0.004 0.000 1.139 36 T CB -0.402 68.464 68.868 -0.004 0.000 0.867 36 T HN 0.355 nan 8.240 nan 0.000 0.454 37 G N 1.559 110.355 108.800 -0.007 0.000 2.402 37 G HA2 -0.172 3.790 3.960 0.003 0.000 0.216 37 G HA3 -0.172 3.790 3.960 0.003 0.000 0.216 37 G C 1.612 176.512 174.900 0.001 0.000 1.162 37 G CA 0.538 45.627 45.100 -0.018 0.000 0.777 37 G HN 0.419 nan 8.290 nan 0.000 0.539 38 K N 0.043 120.454 120.400 0.018 0.000 2.097 38 K HA -0.069 4.253 4.320 0.003 0.000 0.206 38 K C 2.365 178.990 176.600 0.041 0.000 1.049 38 K CA 1.271 57.578 56.287 0.034 0.000 0.933 38 K CB -0.049 32.475 32.500 0.040 0.000 0.717 38 K HN 0.267 nan 8.250 nan 0.000 0.442 39 E N 1.355 121.574 120.200 0.032 0.000 2.106 39 E HA -0.171 4.181 4.350 0.003 0.000 0.192 39 E C 1.777 178.394 176.600 0.028 0.000 0.984 39 E CA 0.622 57.043 56.400 0.036 0.000 0.806 39 E CB -0.139 29.576 29.700 0.025 0.000 0.750 39 E HN 0.131 nan 8.360 nan 0.000 0.458 40 L N -0.250 120.979 121.223 0.011 0.000 1.989 40 L HA -0.139 4.203 4.340 0.003 0.000 0.211 40 L C 2.169 179.038 176.870 -0.001 0.000 1.071 40 L CA 1.720 56.559 54.840 -0.001 0.000 0.749 40 L CB -0.854 41.194 42.059 -0.018 0.000 0.890 40 L HN 0.115 nan 8.230 nan 0.000 0.431 41 V N 0.335 120.251 119.914 0.004 0.000 2.295 41 V HA -0.283 3.839 4.120 0.003 0.000 0.246 41 V C 2.813 178.900 176.094 -0.011 0.000 1.049 41 V CA 2.171 64.467 62.300 -0.007 0.000 1.024 41 V CB -0.856 30.972 31.823 0.009 0.000 0.648 41 V HN 0.580 nan 8.190 nan 0.000 0.447 42 R N -0.036 120.505 120.500 0.068 0.000 2.083 42 R HA -0.191 4.151 4.340 0.003 0.000 0.237 42 R C 2.303 178.660 176.300 0.095 0.000 1.137 42 R CA 1.772 57.976 56.100 0.174 0.000 0.951 42 R CB -0.204 30.228 30.300 0.220 0.000 0.851 42 R HN 0.459 nan 8.270 nan 0.000 0.434 43 E N 0.185 120.415 120.200 0.050 0.000 2.150 43 E HA -0.118 4.234 4.350 0.003 0.000 0.193 43 E C 1.830 178.414 176.600 -0.027 0.000 0.985 43 E CA 1.073 57.487 56.400 0.024 0.000 0.814 43 E CB -0.112 29.600 29.700 0.020 0.000 0.752 43 E HN 0.480 nan 8.360 nan 0.000 0.466 44 A N 1.310 124.101 122.820 -0.048 0.000 1.858 44 A HA -0.162 4.160 4.320 0.003 0.000 0.216 44 A C 2.322 179.821 177.584 -0.141 0.000 1.190 44 A CA 1.219 53.212 52.037 -0.074 0.000 0.617 44 A CB -0.703 18.261 19.000 -0.060 0.000 0.827 44 A HN 0.175 nan 8.150 nan 0.000 0.443 45 I N -0.920 119.512 120.570 -0.230 0.000 2.226 45 I HA -0.267 3.905 4.170 0.003 0.000 0.245 45 I C 2.742 178.692 176.117 -0.279 0.000 1.100 45 I CA 1.230 62.294 61.300 -0.392 0.000 1.374 45 I CB -0.355 37.100 38.000 -0.909 0.000 1.057 45 I HN 0.269 nan 8.210 nan 0.000 0.413 46 R N 0.754 121.173 120.500 -0.135 0.000 2.127 46 R HA -0.108 4.234 4.340 0.003 0.000 0.238 46 R C 1.341 177.608 176.300 -0.054 0.000 1.134 46 R CA 1.072 57.174 56.100 0.004 0.000 0.975 46 R CB -0.477 29.876 30.300 0.088 0.000 0.865 46 R HN 0.511 nan 8.270 nan 0.000 0.447 47 N N -0.395 118.248 118.700 -0.095 0.000 2.314 47 N HA 0.010 4.752 4.740 0.003 0.000 0.200 47 N C 0.699 176.059 175.510 -0.249 0.000 1.135 47 N CA 0.773 53.745 53.050 -0.131 0.000 0.835 47 N CB 1.171 39.600 38.487 -0.097 0.000 0.989 47 N HN 0.397 nan 8.380 nan 0.000 0.478 48 G N 0.221 108.863 108.800 -0.263 0.000 2.176 48 G HA2 -0.255 3.707 3.960 0.003 0.000 0.232 48 G HA3 -0.255 3.707 3.960 0.003 0.000 0.232 48 G C 0.140 174.773 174.900 -0.446 0.000 0.986 48 G CA -0.235 44.627 45.100 -0.397 0.000 0.643 48 G HN 0.168 nan 8.290 nan 0.000 0.522 49 V N 2.281 122.030 119.914 -0.275 0.000 2.655 49 V HA 0.452 4.573 4.120 0.003 0.000 0.300 49 V C 1.202 177.265 176.094 -0.051 0.000 1.044 49 V CA 0.998 63.254 62.300 -0.074 0.000 1.095 49 V CB 1.152 32.964 31.823 -0.018 0.000 0.952 49 V HN 0.405 nan 8.190 nan 0.000 0.485 53 D N 1.984 122.397 120.400 0.022 0.000 2.349 53 D HA 0.513 5.155 4.640 0.003 0.000 0.232 53 D C -0.884 175.457 176.300 0.068 0.000 1.071 53 D CA 0.196 54.207 54.000 0.018 0.000 0.832 53 D CB 2.297 43.100 40.800 0.005 0.000 1.086 53 D HN 0.519 nan 8.370 nan 0.000 0.504 54 T N 1.322 115.882 114.554 0.010 0.000 2.693 54 T HA 0.830 5.182 4.350 0.003 0.000 0.278 54 T C -1.702 172.772 174.700 -0.377 0.000 0.994 54 T CA -0.281 61.839 62.100 0.033 0.000 1.033 54 T CB 1.488 70.382 68.868 0.045 0.000 1.342 54 T HN 0.568 nan 8.240 nan 0.000 0.538 55 A N -0.245 122.213 122.820 -0.603 0.000 2.590 55 A HA 0.529 4.851 4.320 0.003 0.000 0.294 55 A C -0.366 176.980 177.584 -0.397 0.000 1.046 55 A CA -0.368 51.242 52.037 -0.711 0.000 0.684 55 A CB 0.009 18.243 19.000 -1.276 0.000 1.279 55 A HN 0.928 nan 8.150 nan 0.000 0.415 56 Y N 1.771 121.914 120.300 -0.260 0.000 2.128 56 Y HA -0.181 4.371 4.550 0.005 0.000 0.284 56 Y C 1.744 177.538 175.900 -0.177 0.000 1.154 56 Y CA 2.818 60.840 58.100 -0.129 0.000 1.149 56 Y CB -0.141 38.307 38.460 -0.020 0.000 0.976 56 Y HN 0.650 nan 8.280 nan 0.000 0.505 57 I N -0.063 120.230 120.570 -0.462 0.000 2.657 57 I HA -0.256 3.916 4.170 0.003 0.000 0.261 57 I C -0.054 175.906 176.117 -0.263 0.000 1.212 57 I CA 0.632 61.554 61.300 -0.629 0.000 1.453 57 I CB -0.805 36.661 38.000 -0.890 0.000 1.092 57 I HN 0.076 nan 8.210 nan 0.000 0.452 58 Y N 1.825 121.989 120.300 -0.226 0.000 2.680 58 Y HA 0.405 4.957 4.550 0.004 0.000 0.356 58 Y C 1.636 177.432 175.900 -0.173 0.000 1.122 58 Y CA -0.757 57.253 58.100 -0.149 0.000 1.509 58 Y CB -0.749 37.661 38.460 -0.084 0.000 1.245 58 Y HN 0.265 nan 8.280 nan 0.000 0.513 59 G N 3.443 112.234 108.800 -0.014 0.000 2.148 59 G HA2 -0.280 3.682 3.960 0.003 0.000 0.254 59 G HA3 -0.280 3.682 3.960 0.003 0.000 0.254 59 G C 0.246 175.081 174.900 -0.107 0.000 0.981 59 G CA -0.147 44.925 45.100 -0.046 0.000 0.670 59 G HN 0.663 nan 8.290 nan 0.000 0.528 60 I N -1.723 118.658 120.570 -0.315 0.000 6.833 60 I HA -0.260 3.912 4.170 0.003 0.000 0.126 60 I C 1.780 177.657 176.117 -0.400 0.000 1.810 60 I CA 1.942 62.871 61.300 -0.619 0.000 2.119 60 I CB -2.215 35.671 38.000 -0.191 0.000 3.512 60 I HN 2.012 nan 8.210 nan 0.000 0.194 61 G N 1.038 109.652 108.800 -0.310 0.000 2.254 61 G HA2 -0.372 3.590 3.960 0.003 0.000 0.225 61 G HA3 -0.372 3.590 3.960 0.003 0.000 0.225 61 G C 0.967 175.896 174.900 0.048 0.000 1.003 61 G CA 0.494 45.621 45.100 0.046 0.000 0.622 61 G HN 0.485 nan 8.290 nan 0.000 0.507 62 R N 1.706 122.218 120.500 0.020 0.000 2.115 62 R HA 0.166 4.508 4.340 0.003 0.000 0.226 62 R C 2.696 179.016 176.300 0.033 0.000 1.100 62 R CA 2.464 58.592 56.100 0.046 0.000 0.980 62 R CB -0.775 29.565 30.300 0.067 0.000 0.875 62 R HN 0.477 nan 8.270 nan 0.000 0.445 63 S N 0.091 115.808 115.700 0.028 0.000 2.356 63 S HA -0.150 4.322 4.470 0.003 0.000 0.223 63 S C 1.621 176.251 174.600 0.050 0.000 1.032 63 S CA 1.567 59.796 58.200 0.048 0.000 1.005 63 S CB -0.191 63.086 63.200 0.128 0.000 0.867 63 S HN 0.497 nan 8.310 nan 0.000 0.449 64 E N 0.413 120.644 120.200 0.051 0.000 2.118 64 E HA -0.162 4.190 4.350 0.003 0.000 0.195 64 E C 2.189 178.818 176.600 0.049 0.000 0.992 64 E CA 1.461 57.890 56.400 0.048 0.000 0.804 64 E CB -0.131 29.607 29.700 0.063 0.000 0.741 64 E HN 0.662 nan 8.360 nan 0.000 0.458 65 E N 0.435 120.668 120.200 0.056 0.000 2.106 65 E HA -0.155 4.197 4.350 0.003 0.000 0.192 65 E C 2.160 178.788 176.600 0.047 0.000 0.984 65 E CA 0.707 57.139 56.400 0.053 0.000 0.806 65 E CB -0.007 29.730 29.700 0.061 0.000 0.750 65 E HN 0.254 nan 8.360 nan 0.000 0.458 66 L N 0.543 121.794 121.223 0.046 0.000 2.109 66 L HA -0.131 4.211 4.340 0.003 0.000 0.207 66 L C 2.406 179.302 176.870 0.042 0.000 1.086 66 L CA 0.729 55.595 54.840 0.043 0.000 0.760 66 L CB -0.268 41.813 42.059 0.037 0.000 0.910 66 L HN 0.146 nan 8.230 nan 0.000 0.437 67 I N -0.033 120.559 120.570 0.037 0.000 2.226 67 I HA -0.203 3.969 4.170 0.003 0.000 0.245 67 I C 2.625 178.765 176.117 0.038 0.000 1.100 67 I CA 1.433 62.753 61.300 0.034 0.000 1.374 67 I CB -0.750 37.264 38.000 0.024 0.000 1.057 67 I HN 0.261 nan 8.210 nan 0.000 0.413 68 G N 0.223 109.043 108.800 0.034 0.000 2.442 68 G HA2 -0.239 3.723 3.960 0.003 0.000 0.219 68 G HA3 -0.239 3.723 3.960 0.003 0.000 0.219 68 G C 1.517 176.442 174.900 0.042 0.000 1.141 68 G CA 0.658 45.776 45.100 0.030 0.000 0.763 68 G HN 0.416 nan 8.290 nan 0.000 0.554 69 E N -0.193 120.034 120.200 0.045 0.000 2.077 69 E HA -0.076 4.275 4.350 0.003 0.000 0.193 69 E C 2.718 179.355 176.600 0.061 0.000 0.989 69 E CA 0.945 57.372 56.400 0.045 0.000 0.800 69 E CB -0.095 29.630 29.700 0.041 0.000 0.746 69 E HN 0.324 nan 8.360 nan 0.000 0.452 70 V N 1.247 121.211 119.914 0.084 0.000 2.515 70 V HA -0.207 3.915 4.120 0.003 0.000 0.250 70 V C 2.202 178.428 176.094 0.221 0.000 1.058 70 V CA 0.930 63.316 62.300 0.144 0.000 1.064 70 V CB -0.294 31.624 31.823 0.157 0.000 0.675 70 V HN 0.213 nan 8.190 nan 0.000 0.461 71 L N 0.281 121.599 121.223 0.159 0.000 2.127 71 L HA -0.160 4.182 4.340 0.003 0.000 0.211 71 L C 2.562 179.528 176.870 0.160 0.000 1.089 71 L CA 1.818 56.762 54.840 0.173 0.000 0.757 71 L CB -0.814 41.286 42.059 0.069 0.000 0.899 71 L HN 0.265 nan 8.230 nan 0.000 0.434 72 R N -0.522 120.030 120.500 0.087 0.000 2.170 72 R HA -0.188 4.154 4.340 0.003 0.000 0.242 72 R C 1.782 178.079 176.300 -0.004 0.000 1.145 72 R CA 1.504 57.627 56.100 0.039 0.000 0.984 72 R CB -0.306 30.004 30.300 0.017 0.000 0.869 72 R HN 0.544 nan 8.270 nan 0.000 0.455 73 E N -0.862 119.310 120.200 -0.047 0.000 2.435 73 E HA -0.005 4.347 4.350 0.003 0.000 0.195 73 E C -0.172 176.117 176.600 -0.519 0.000 1.029 73 E CA 0.416 56.633 56.400 -0.306 0.000 0.865 73 E CB 0.233 29.648 29.700 -0.474 0.000 0.833 73 E HN 0.128 nan 8.360 nan 0.000 0.510 74 F N -0.015 119.936 119.950 0.001 0.000 2.782 74 F HA 0.338 4.867 4.527 0.003 0.000 0.366 74 F C 0.310 176.115 175.800 0.007 0.000 1.171 74 F CA -1.346 56.656 58.000 0.002 0.000 1.064 74 F CB 0.760 39.760 39.000 -0.001 0.000 1.449 74 F HN -0.293 nan 8.300 nan 0.000 0.520 75 N N 0.884 119.729 118.700 0.241 0.000 2.426 75 N HA 0.213 4.955 4.740 0.003 0.000 0.275 75 N C 0.776 176.362 175.510 0.128 0.000 1.019 75 N CA -0.370 52.763 53.050 0.138 0.000 0.941 75 N CB 1.759 40.311 38.487 0.108 0.000 1.123 75 N HN 0.473 nan 8.380 nan 0.000 0.486 76 R N 2.018 122.583 120.500 0.108 0.000 2.103 76 R HA -0.117 4.225 4.340 0.003 0.000 0.242 76 R C 0.986 177.360 176.300 0.122 0.000 1.142 76 R CA 1.681 57.833 56.100 0.087 0.000 0.960 76 R CB -0.039 30.308 30.300 0.079 0.000 0.858 76 R HN 0.550 nan 8.270 nan 0.000 0.439 77 E N 0.264 120.558 120.200 0.155 0.000 2.418 77 E HA -0.111 4.241 4.350 0.003 0.000 0.197 77 E C 0.515 177.176 176.600 0.102 0.000 1.026 77 E CA 0.724 57.224 56.400 0.165 0.000 0.862 77 E CB 0.007 29.779 29.700 0.121 0.000 0.799 77 E HN 0.445 nan 8.360 nan 0.000 0.518 78 D N 0.029 120.474 120.400 0.075 0.000 2.355 78 D HA 0.011 4.653 4.640 0.003 0.000 0.218 78 D C 0.237 176.541 176.300 0.006 0.000 1.004 78 D CA 0.259 54.283 54.000 0.040 0.000 0.880 78 D CB 0.657 41.481 40.800 0.040 0.000 0.911 78 D HN -0.078 nan 8.370 nan 0.000 0.528 79 V N 0.513 120.434 119.914 0.012 0.000 2.769 79 V HA 0.371 4.493 4.120 0.003 0.000 0.312 79 V C -0.032 176.068 176.094 0.010 0.000 1.061 79 V CA -0.935 61.350 62.300 -0.024 0.000 0.931 79 V CB 2.921 34.704 31.823 -0.066 0.000 1.010 79 V HN -0.328 nan 8.190 nan 0.000 0.433 80 V N 5.101 125.019 119.914 0.005 0.000 2.357 80 V HA 0.488 4.610 4.120 0.003 0.000 0.284 80 V C -0.291 175.803 176.094 -0.001 0.000 1.018 80 V CA -0.268 62.047 62.300 0.025 0.000 0.841 80 V CB 1.411 33.255 31.823 0.035 0.000 0.991 80 V HN 0.651 nan 8.190 nan 0.000 0.437 81 I N 4.497 125.057 120.570 -0.016 0.000 2.336 81 I HA 0.701 4.873 4.170 0.003 0.000 0.292 81 I C 0.398 176.512 176.117 -0.003 0.000 0.991 81 I CA -0.145 61.139 61.300 -0.026 0.000 1.227 81 I CB 1.644 39.605 38.000 -0.066 0.000 1.366 81 I HN 0.658 nan 8.210 nan 0.000 0.466 82 A N 4.646 127.468 122.820 0.004 0.000 2.331 82 A HA 0.828 5.150 4.320 0.003 0.000 0.320 82 A C -0.373 177.192 177.584 -0.031 0.000 1.138 82 A CA -0.409 51.641 52.037 0.021 0.000 0.790 82 A CB 1.704 20.765 19.000 0.103 0.000 1.206 82 A HN 0.618 nan 8.150 nan 0.000 0.470 83 T N 0.906 115.392 114.554 -0.113 0.000 2.778 83 T HA 0.752 5.103 4.350 0.003 0.000 0.293 83 T C -1.328 173.016 174.700 -0.593 0.000 1.144 83 T CA -0.557 61.377 62.100 -0.276 0.000 1.010 83 T CB 1.132 69.892 68.868 -0.180 0.000 1.325 83 T HN 0.744 nan 8.240 nan 0.000 0.515 84 K N 0.067 120.054 120.400 -0.688 0.000 2.556 84 K HA 0.814 5.136 4.320 0.003 0.000 0.274 84 K C -1.614 174.771 176.600 -0.358 0.000 0.966 84 K CA -1.177 54.671 56.287 -0.732 0.000 0.865 84 K CB 2.204 34.275 32.500 -0.714 0.000 1.444 84 K HN 0.752 nan 8.250 nan 0.000 0.433 85 A N 0.037 122.816 122.820 -0.069 0.000 2.587 85 A HA 0.900 5.222 4.320 0.003 0.000 0.293 85 A C -0.686 177.171 177.584 0.454 0.000 1.087 85 A CA 0.154 52.375 52.037 0.306 0.000 0.692 85 A CB 1.712 20.948 19.000 0.393 0.000 1.291 85 A HN 0.943 nan 8.150 nan 0.000 0.407 86 A N 0.036 123.209 122.820 0.590 0.000 2.557 86 A HA 0.232 4.554 4.320 0.003 0.000 0.183 86 A C -0.079 177.766 177.584 0.435 0.000 1.851 86 A CA 0.191 52.516 52.037 0.479 0.000 1.521 86 A CB -0.767 18.337 19.000 0.173 0.000 1.343 86 A HN 1.072 nan 8.150 nan 0.000 0.335 87 H N 1.131 120.458 119.070 0.429 0.000 3.004 87 H HA 0.500 5.057 4.556 0.003 0.000 0.316 87 H C 0.343 175.865 175.328 0.324 0.000 1.014 87 H CA 1.146 57.349 56.048 0.258 0.000 1.454 87 H CB 0.287 29.936 29.762 -0.188 0.000 1.472 87 H HN 0.517 nan 8.280 nan 0.000 0.571 88 R N 3.001 123.728 120.500 0.378 0.000 2.476 88 R HA 0.226 4.568 4.340 0.003 0.000 0.305 88 R C -0.680 175.893 176.300 0.454 0.000 0.965 88 R CA -1.013 55.283 56.100 0.328 0.000 0.867 88 R CB 0.932 31.164 30.300 -0.113 0.000 1.176 88 R HN 0.641 nan 8.270 nan 0.000 0.447 89 K N 2.980 123.658 120.400 0.464 0.000 2.451 89 K HA -0.013 4.309 4.320 0.003 0.000 0.280 89 K C -0.874 175.740 176.600 0.024 0.000 1.020 89 K CA 0.561 56.937 56.287 0.148 0.000 1.008 89 K CB 0.692 33.253 32.500 0.102 0.000 0.917 89 K HN 0.513 nan 8.250 nan 0.000 0.478 90 Q N 3.029 122.774 119.800 -0.092 0.000 2.374 90 Q HA 0.198 4.540 4.340 0.003 0.000 0.250 90 Q C -0.046 175.885 176.000 -0.116 0.000 0.918 90 Q CA 0.258 56.017 55.803 -0.074 0.000 0.778 90 Q CB 1.810 30.510 28.738 -0.062 0.000 1.328 90 Q HN 1.061 nan 8.270 nan 0.000 0.445 91 G N 3.876 112.622 108.800 -0.091 0.000 2.561 91 G HA2 -0.343 3.619 3.960 0.003 0.000 0.289 91 G HA3 -0.343 3.619 3.960 0.003 0.000 0.289 91 G C 0.372 175.191 174.900 -0.136 0.000 1.169 91 G CA 0.293 45.336 45.100 -0.095 0.000 0.980 91 G HN 0.611 nan 8.290 nan 0.000 0.550 92 N N 1.524 120.137 118.700 -0.146 0.000 2.238 92 N HA 0.252 4.994 4.740 0.003 0.000 0.222 92 N C -0.002 175.354 175.510 -0.257 0.000 1.133 92 N CA 0.748 53.693 53.050 -0.174 0.000 0.854 92 N CB 0.339 38.759 38.487 -0.112 0.000 1.041 92 N HN 0.546 nan 8.380 nan 0.000 0.510 93 D N -1.343 118.862 120.400 -0.324 0.000 3.096 93 D HA 0.441 5.083 4.640 0.003 0.000 0.277 93 D C -1.390 174.539 176.300 -0.618 0.000 1.256 93 D CA -0.302 53.454 54.000 -0.407 0.000 1.044 93 D CB 0.961 41.661 40.800 -0.166 0.000 1.318 93 D HN -0.202 nan 8.370 nan 0.000 0.622 94 F N -0.300 119.605 119.950 -0.075 0.000 2.613 94 F HA 0.619 5.147 4.527 0.002 0.000 0.314 94 F C -0.455 175.198 175.800 -0.246 0.000 1.075 94 F CA -0.986 56.965 58.000 -0.083 0.000 0.945 94 F CB 1.852 40.863 39.000 0.019 0.000 1.310 94 F HN 0.088 nan 8.300 nan 0.000 0.467 95 V N 1.505 121.393 119.914 -0.044 0.000 3.074 95 V HA 0.624 4.746 4.120 0.003 0.000 0.314 95 V C -1.402 174.530 176.094 -0.270 0.000 1.117 95 V CA -0.848 61.299 62.300 -0.256 0.000 1.014 95 V CB 2.002 33.743 31.823 -0.136 0.000 1.057 95 V HN 0.495 nan 8.190 nan 0.000 0.438 96 F N 2.985 122.847 119.950 -0.148 0.000 2.385 96 F HA 0.619 5.147 4.527 0.002 0.000 0.336 96 F C 0.298 175.976 175.800 -0.203 0.000 1.100 96 F CA -0.675 57.212 58.000 -0.188 0.000 1.116 96 F CB 1.012 39.911 39.000 -0.169 0.000 1.166 96 F HN 0.477 nan 8.300 nan 0.000 0.511 97 D N 1.510 121.859 120.400 -0.085 0.000 2.788 97 D HA 0.259 4.901 4.640 0.003 0.000 0.247 97 D C -0.649 175.619 176.300 -0.052 0.000 1.236 97 D CA -0.339 53.492 54.000 -0.282 0.000 0.898 97 D CB 0.993 41.231 40.800 -0.937 0.000 1.401 97 D HN 0.665 nan 8.370 nan 0.000 0.549 98 N N 1.016 119.764 118.700 0.080 0.000 2.200 98 N HA 0.037 4.779 4.740 0.003 0.000 0.224 98 N C 0.049 175.678 175.510 0.198 0.000 1.179 98 N CA -0.367 52.804 53.050 0.202 0.000 0.877 98 N CB 0.772 39.360 38.487 0.170 0.000 1.072 98 N HN 0.339 nan 8.380 nan 0.000 0.519 99 S N 0.785 116.589 115.700 0.173 0.000 2.568 99 S HA 0.119 4.590 4.470 0.003 0.000 0.282 99 S C -1.686 173.025 174.600 0.185 0.000 1.338 99 S CA -0.922 57.373 58.200 0.158 0.000 1.045 99 S CB 1.183 64.462 63.200 0.132 0.000 0.873 99 S HN -0.084 nan 8.310 nan 0.000 0.516 100 P HA -0.135 nan 4.420 nan 0.000 0.215 100 P C 0.892 178.242 177.300 0.083 0.000 1.157 100 P CA 1.401 64.557 63.100 0.093 0.000 0.874 100 P CB -0.003 31.735 31.700 0.063 0.000 0.790 101 D N -1.758 118.697 120.400 0.092 0.000 2.144 101 D HA -0.144 4.498 4.640 0.003 0.000 0.200 101 D C 1.767 178.118 176.300 0.084 0.000 0.978 101 D CA 0.886 54.927 54.000 0.069 0.000 0.833 101 D CB -0.787 40.055 40.800 0.070 0.000 0.961 101 D HN 0.163 nan 8.370 nan 0.000 0.470 102 F N 1.526 121.491 119.950 0.025 0.000 2.146 102 F HA -0.098 4.431 4.527 0.003 0.000 0.298 102 F C 2.141 177.957 175.800 0.026 0.000 1.096 102 F CA 1.041 59.060 58.000 0.032 0.000 1.275 102 F CB -0.246 38.789 39.000 0.059 0.000 1.008 102 F HN -0.151 nan 8.300 nan 0.000 0.480 103 L N 0.028 121.291 121.223 0.066 0.000 2.093 103 L HA -0.202 4.140 4.340 0.003 0.000 0.208 103 L C 2.373 179.118 176.870 -0.208 0.000 1.085 103 L CA 1.489 56.308 54.840 -0.035 0.000 0.755 103 L CB -0.638 41.490 42.059 0.115 0.000 0.904 103 L HN 0.097 nan 8.230 nan 0.000 0.435 104 K N 0.151 120.463 120.400 -0.147 0.000 2.057 104 K HA -0.202 4.120 4.320 0.003 0.000 0.206 104 K C 2.142 178.614 176.600 -0.213 0.000 1.050 104 K CA 1.156 57.334 56.287 -0.182 0.000 0.935 104 K CB -0.065 32.374 32.500 -0.103 0.000 0.715 104 K HN 0.127 nan 8.250 nan 0.000 0.439 105 K N 0.718 120.996 120.400 -0.204 0.000 2.097 105 K HA -0.076 4.246 4.320 0.003 0.000 0.205 105 K C 1.958 178.391 176.600 -0.278 0.000 1.050 105 K CA 1.414 57.578 56.287 -0.205 0.000 0.938 105 K CB 0.088 32.483 32.500 -0.175 0.000 0.718 105 K HN -0.053 nan 8.250 nan 0.000 0.442 106 S N 0.286 115.738 115.700 -0.414 0.000 2.402 106 S HA -0.095 4.377 4.470 0.003 0.000 0.229 106 S C 1.849 176.321 174.600 -0.214 0.000 1.021 106 S CA 1.109 59.091 58.200 -0.363 0.000 0.974 106 S CB -0.047 62.906 63.200 -0.412 0.000 0.800 106 S HN 0.122 nan 8.310 nan 0.000 0.484 107 V N 2.386 122.061 119.914 -0.398 0.000 2.307 107 V HA -0.170 3.952 4.120 0.003 0.000 0.245 107 V C 2.093 178.065 176.094 -0.204 0.000 1.045 107 V CA 1.742 63.749 62.300 -0.489 0.000 1.024 107 V CB -0.649 30.770 31.823 -0.674 0.000 0.651 107 V HN 0.381 nan 8.190 nan 0.000 0.449 108 D N -0.008 120.286 120.400 -0.177 0.000 2.104 108 D HA -0.187 4.455 4.640 0.003 0.000 0.194 108 D C 2.203 178.464 176.300 -0.064 0.000 0.994 108 D CA 1.495 55.435 54.000 -0.101 0.000 0.830 108 D CB -0.179 40.567 40.800 -0.090 0.000 0.959 108 D HN 0.574 nan 8.370 nan 0.000 0.452 109 E N 0.288 120.442 120.200 -0.078 0.000 2.150 109 E HA -0.099 4.253 4.350 0.003 0.000 0.193 109 E C 2.020 178.624 176.600 0.007 0.000 0.985 109 E CA 0.721 57.096 56.400 -0.041 0.000 0.814 109 E CB -0.016 29.637 29.700 -0.079 0.000 0.752 109 E HN 0.037 nan 8.360 nan 0.000 0.466 110 S N 0.708 116.425 115.700 0.029 0.000 2.368 110 S HA -0.103 4.369 4.470 0.003 0.000 0.224 110 S C 1.998 176.634 174.600 0.061 0.000 1.029 110 S CA 0.719 58.977 58.200 0.096 0.000 0.988 110 S CB -0.141 63.195 63.200 0.227 0.000 0.838 110 S HN 0.169 nan 8.310 nan 0.000 0.462 111 L N 0.897 122.138 121.223 0.030 0.000 2.079 111 L HA -0.110 4.232 4.340 0.003 0.000 0.210 111 L C 2.769 179.647 176.870 0.012 0.000 1.081 111 L CA 1.165 56.011 54.840 0.011 0.000 0.752 111 L CB -0.452 41.604 42.059 -0.004 0.000 0.896 111 L HN 0.223 nan 8.230 nan 0.000 0.433 112 K N 0.228 120.636 120.400 0.014 0.000 2.057 112 K HA -0.117 4.205 4.320 0.003 0.000 0.206 112 K C 2.180 178.798 176.600 0.030 0.000 1.050 112 K CA 1.286 57.584 56.287 0.018 0.000 0.935 112 K CB -0.295 32.215 32.500 0.016 0.000 0.715 112 K HN 0.330 nan 8.250 nan 0.000 0.439 113 R N 0.517 121.044 120.500 0.044 0.000 2.075 113 R HA 0.011 4.353 4.340 0.003 0.000 0.232 113 R C 2.428 178.755 176.300 0.044 0.000 1.126 113 R CA 0.917 57.051 56.100 0.056 0.000 0.963 113 R CB -0.330 30.021 30.300 0.085 0.000 0.858 113 R HN 0.102 nan 8.270 nan 0.000 0.435 114 L N 0.595 121.839 121.223 0.034 0.000 2.376 114 L HA -0.053 4.289 4.340 0.003 0.000 0.219 114 L C 0.356 177.231 176.870 0.008 0.000 1.133 114 L CA 0.164 55.015 54.840 0.017 0.000 0.816 114 L CB -0.450 41.609 42.059 -0.000 0.000 0.933 114 L HN 0.311 nan 8.230 nan 0.000 0.449 115 N N 0.368 119.075 118.700 0.011 0.000 2.727 115 N HA -0.187 4.555 4.740 0.003 0.000 0.251 115 N C -0.345 175.163 175.510 -0.003 0.000 1.040 115 N CA 1.045 54.100 53.050 0.010 0.000 0.712 115 N CB -0.890 37.607 38.487 0.017 0.000 0.912 115 N HN 0.358 nan 8.380 nan 0.000 0.545 116 T N -1.260 113.284 114.554 -0.017 0.000 2.843 116 T HA 0.392 4.744 4.350 0.003 0.000 0.302 116 T C 0.289 174.978 174.700 -0.019 0.000 1.232 116 T CA 0.014 62.089 62.100 -0.042 0.000 1.009 116 T CB 0.823 69.613 68.868 -0.129 0.000 1.254 116 T HN 0.218 nan 8.240 nan 0.000 0.504 117 D N 0.380 120.793 120.400 0.022 0.000 2.354 117 D HA 0.121 4.763 4.640 0.003 0.000 0.209 117 D C 0.306 176.709 176.300 0.172 0.000 1.015 117 D CA 0.328 54.385 54.000 0.095 0.000 0.867 117 D CB 0.059 40.941 40.800 0.138 0.000 0.933 117 D HN 0.617 nan 8.370 nan 0.000 0.520 118 Y N -1.482 118.824 120.300 0.011 0.000 2.609 118 Y HA 0.641 5.193 4.550 0.002 0.000 0.336 118 Y C -1.619 174.297 175.900 0.027 0.000 1.129 118 Y CA -1.694 56.412 58.100 0.009 0.000 1.040 118 Y CB 0.900 39.361 38.460 0.003 0.000 1.310 118 Y HN -0.275 nan 8.280 nan 0.000 0.460 119 I N 2.290 122.908 120.570 0.079 0.000 2.474 119 I HA 0.310 4.482 4.170 0.003 0.000 0.294 119 I C -0.382 175.846 176.117 0.185 0.000 1.005 119 I CA -0.453 60.872 61.300 0.040 0.000 1.113 119 I CB 2.034 40.125 38.000 0.151 0.000 1.289 119 I HN 0.799 nan 8.210 nan 0.000 0.436 120 D N 3.660 124.137 120.400 0.129 0.000 2.137 120 D HA 0.020 4.662 4.640 0.003 0.000 0.202 120 D C -0.201 176.142 176.300 0.072 0.000 0.970 120 D CA 1.161 55.259 54.000 0.163 0.000 0.837 120 D CB 0.285 41.160 40.800 0.125 0.000 0.981 120 D HN 0.137 nan 8.370 nan 0.000 0.475 121 L N -0.359 120.881 121.223 0.028 0.000 2.438 121 L HA 0.483 4.825 4.340 0.003 0.000 0.270 121 L C -2.003 174.838 176.870 -0.049 0.000 0.972 121 L CA -0.887 53.910 54.840 -0.072 0.000 0.831 121 L CB 1.646 43.601 42.059 -0.173 0.000 1.273 121 L HN -0.164 nan 8.230 nan 0.000 0.405 122 F N 4.843 124.678 119.950 -0.191 0.000 2.477 122 F HA 0.627 5.157 4.527 0.005 0.000 0.335 122 F C -1.316 174.385 175.800 -0.167 0.000 1.130 122 F CA -0.378 57.557 58.000 -0.108 0.000 0.948 122 F CB 1.186 40.151 39.000 -0.058 0.000 1.154 122 F HN 0.438 nan 8.300 nan 0.000 0.439 123 Y N 5.423 125.443 120.300 -0.467 0.000 2.419 123 Y HA 0.518 5.070 4.550 0.003 0.000 0.328 123 Y C 0.080 175.865 175.900 -0.192 0.000 1.162 123 Y CA -0.894 57.027 58.100 -0.298 0.000 1.174 123 Y CB 1.297 39.527 38.460 -0.383 0.000 1.228 123 Y HN 0.321 nan 8.280 nan 0.000 0.473 124 I N 2.723 123.366 120.570 0.122 0.000 2.322 124 I HA 0.032 4.204 4.170 0.003 0.000 0.292 124 I C 1.261 177.457 176.117 0.133 0.000 1.060 124 I CA 0.232 61.647 61.300 0.191 0.000 1.309 124 I CB 0.504 38.648 38.000 0.240 0.000 1.415 124 I HN 0.864 nan 8.210 nan 0.000 0.492 125 H N 6.108 125.176 119.070 -0.004 0.000 2.357 125 H HA 0.040 4.597 4.556 0.003 0.000 0.301 125 H C -0.330 174.742 175.328 -0.427 0.000 1.082 125 H CA 1.043 56.983 56.048 -0.181 0.000 1.342 125 H CB 0.453 30.221 29.762 0.010 0.000 1.389 125 H HN 0.402 nan 8.280 nan 0.000 0.511 126 F N -0.367 119.449 119.950 -0.224 0.000 2.619 126 F HA 0.331 4.860 4.527 0.003 0.000 0.308 126 F C -2.375 173.199 175.800 -0.377 0.000 1.097 126 F CA -2.546 55.128 58.000 -0.543 0.000 0.953 126 F CB 1.953 39.915 39.000 -1.731 0.000 1.287 126 F HN -0.092 nan 8.300 nan 0.000 0.446 127 P HA 0.161 nan 4.420 nan 0.000 0.279 127 P C -1.172 176.032 177.300 -0.159 0.000 1.239 127 P CA -0.192 62.690 63.100 -0.363 0.000 0.789 127 P CB 1.368 32.550 31.700 -0.864 0.000 0.933 128 D N 0.859 121.211 120.400 -0.080 0.000 2.506 128 D HA 0.073 4.715 4.640 0.003 0.000 0.272 128 D C 0.923 177.160 176.300 -0.105 0.000 1.214 128 D CA -0.476 53.524 54.000 0.001 0.000 1.067 128 D CB 0.596 41.416 40.800 0.033 0.000 1.117 128 D HN 0.452 nan 8.370 nan 0.000 0.578 129 E N -1.462 118.632 120.200 -0.176 0.000 2.140 129 E HA -0.106 4.245 4.350 0.003 0.000 0.191 129 E C 1.131 177.480 176.600 -0.419 0.000 0.973 129 E CA 0.408 56.588 56.400 -0.367 0.000 0.829 129 E CB -0.028 29.318 29.700 -0.589 0.000 0.781 129 E HN 0.592 nan 8.360 nan 0.000 0.466 130 H N -0.850 118.213 119.070 -0.010 0.000 2.648 130 H HA 0.211 4.769 4.556 0.003 0.000 0.265 130 H C -0.184 175.145 175.328 0.001 0.000 0.961 130 H CA 0.429 56.474 56.048 -0.006 0.000 1.185 130 H CB 0.804 30.564 29.762 -0.004 0.000 1.449 130 H HN -0.080 nan 8.280 nan 0.000 0.523 131 T N 3.439 118.044 114.554 0.086 0.000 2.761 131 T HA 0.143 4.495 4.350 0.003 0.000 0.296 131 T C -2.434 172.298 174.700 0.052 0.000 0.934 131 T CA -1.447 60.698 62.100 0.075 0.000 1.091 131 T CB 1.165 70.081 68.868 0.081 0.000 0.896 131 T HN 0.005 nan 8.240 nan 0.000 0.515 132 P HA 0.090 nan 4.420 nan 0.000 0.263 132 P C 0.781 178.121 177.300 0.067 0.000 1.195 132 P CA -0.295 62.834 63.100 0.049 0.000 0.762 132 P CB 0.539 32.269 31.700 0.049 0.000 0.799 133 K N 2.909 123.352 120.400 0.072 0.000 2.283 133 K HA -0.116 4.206 4.320 0.003 0.000 0.202 133 K C 1.164 177.847 176.600 0.139 0.000 1.048 133 K CA 1.296 57.665 56.287 0.137 0.000 0.948 133 K CB -0.477 32.142 32.500 0.197 0.000 0.742 133 K HN 0.599 nan 8.250 nan 0.000 0.458 134 D N 0.678 121.136 120.400 0.097 0.000 2.224 134 D HA -0.149 4.493 4.640 0.003 0.000 0.205 134 D C 1.252 177.595 176.300 0.071 0.000 0.965 134 D CA 0.788 54.836 54.000 0.081 0.000 0.852 134 D CB -0.137 40.701 40.800 0.063 0.000 0.947 134 D HN 0.322 nan 8.370 nan 0.000 0.494 135 E N 0.836 121.079 120.200 0.071 0.000 2.112 135 E HA 0.019 4.371 4.350 0.003 0.000 0.190 135 E C 2.284 178.929 176.600 0.075 0.000 0.979 135 E CA 0.797 57.235 56.400 0.063 0.000 0.814 135 E CB -0.068 29.667 29.700 0.059 0.000 0.762 135 E HN 0.344 nan 8.360 nan 0.000 0.460 136 A N 1.273 124.153 122.820 0.100 0.000 1.883 136 A HA -0.162 4.160 4.320 0.003 0.000 0.217 136 A C 2.528 180.177 177.584 0.108 0.000 1.186 136 A CA 1.291 53.403 52.037 0.124 0.000 0.624 136 A CB -0.818 18.285 19.000 0.172 0.000 0.822 136 A HN 0.116 nan 8.150 nan 0.000 0.444 137 V N 0.737 120.713 119.914 0.103 0.000 2.343 137 V HA -0.265 3.857 4.120 0.003 0.000 0.247 137 V C 2.416 178.536 176.094 0.043 0.000 1.051 137 V CA 2.360 64.702 62.300 0.069 0.000 1.036 137 V CB -1.114 30.744 31.823 0.058 0.000 0.654 137 V HN 0.789 nan 8.190 nan 0.000 0.451 138 N N 0.457 119.183 118.700 0.044 0.000 2.149 138 N HA -0.160 4.582 4.740 0.003 0.000 0.188 138 N C 1.715 177.236 175.510 0.018 0.000 1.019 138 N CA 1.566 54.633 53.050 0.028 0.000 0.857 138 N CB -0.275 38.231 38.487 0.030 0.000 0.997 138 N HN 0.428 nan 8.380 nan 0.000 0.426 139 A N 0.424 123.260 122.820 0.027 0.000 1.902 139 A HA -0.070 4.252 4.320 0.003 0.000 0.217 139 A C 2.226 179.799 177.584 -0.018 0.000 1.181 139 A CA 1.074 53.117 52.037 0.010 0.000 0.623 139 A CB -0.795 18.222 19.000 0.028 0.000 0.818 139 A HN 0.379 nan 8.150 nan 0.000 0.443 140 L N -0.548 120.670 121.223 -0.010 0.000 2.141 140 L HA -0.162 4.180 4.340 0.003 0.000 0.209 140 L C 2.389 179.236 176.870 -0.039 0.000 1.094 140 L CA 1.371 56.185 54.840 -0.044 0.000 0.763 140 L CB -0.537 41.523 42.059 0.002 0.000 0.908 140 L HN 0.468 nan 8.230 nan 0.000 0.437 141 N N 0.126 118.815 118.700 -0.017 0.000 2.309 141 N HA -0.122 4.620 4.740 0.003 0.000 0.182 141 N C 0.732 176.228 175.510 -0.024 0.000 1.018 141 N CA 0.572 53.611 53.050 -0.018 0.000 0.876 141 N CB 0.173 38.656 38.487 -0.006 0.000 0.972 141 N HN 0.346 nan 8.380 nan 0.000 0.434 145 K N 0.865 121.248 120.400 -0.028 0.000 2.103 145 K HA 0.004 4.326 4.320 0.003 0.000 0.207 145 K C 1.617 178.201 176.600 -0.027 0.000 1.048 145 K CA 1.524 57.796 56.287 -0.026 0.000 0.930 145 K CB -0.013 32.474 32.500 -0.021 0.000 0.716 145 K HN 0.284 nan 8.250 nan 0.000 0.444 146 A N 0.018 122.821 122.820 -0.028 0.000 2.238 146 A HA 0.180 4.502 4.320 0.003 0.000 0.208 146 A C 1.350 178.920 177.584 -0.024 0.000 1.177 146 A CA 0.860 52.881 52.037 -0.026 0.000 0.804 146 A CB -0.288 18.695 19.000 -0.028 0.000 0.823 146 A HN 0.441 nan 8.150 nan 0.000 0.482 147 G N -0.430 108.355 108.800 -0.026 0.000 2.179 147 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 147 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 147 G C 1.089 175.998 174.900 0.016 0.000 0.977 147 G CA 0.694 45.778 45.100 -0.026 0.000 0.641 147 G HN 0.432 nan 8.290 nan 0.000 0.533 148 K N -0.097 120.309 120.400 0.011 0.000 2.155 148 K HA 0.152 4.474 4.320 0.003 0.000 0.203 148 K C 1.603 178.242 176.600 0.065 0.000 1.052 148 K CA 1.510 57.815 56.287 0.031 0.000 0.948 148 K CB 0.047 32.527 32.500 -0.034 0.000 0.728 148 K HN 0.866 nan 8.250 nan 0.000 0.448 149 I N -3.461 117.131 120.570 0.037 0.000 3.042 149 I HA 0.351 4.523 4.170 0.003 0.000 0.310 149 I C 0.263 176.414 176.117 0.057 0.000 1.117 149 I CA -1.001 60.343 61.300 0.073 0.000 1.003 149 I CB 2.317 40.339 38.000 0.037 0.000 1.228 149 I HN -0.262 nan 8.210 nan 0.000 0.443 150 R N 1.189 121.732 120.500 0.071 0.000 2.476 150 R HA 0.386 4.728 4.340 0.003 0.000 0.276 150 R C 0.010 176.308 176.300 -0.004 0.000 0.941 150 R CA 0.053 56.168 56.100 0.024 0.000 1.088 150 R CB 0.961 31.283 30.300 0.037 0.000 1.216 150 R HN 0.764 nan 8.270 nan 0.000 0.533 151 S N 0.030 115.724 115.700 -0.011 0.000 2.565 151 S HA 0.493 4.965 4.470 0.003 0.000 0.274 151 S C -1.708 172.844 174.600 -0.080 0.000 1.144 151 S CA -0.691 57.476 58.200 -0.056 0.000 0.849 151 S CB 1.234 64.386 63.200 -0.080 0.000 1.103 151 S HN 0.077 nan 8.310 nan 0.000 0.455 152 I N 2.336 122.837 120.570 -0.116 0.000 2.509 152 I HA 0.683 4.855 4.170 0.003 0.000 0.293 152 I C 0.594 176.549 176.117 -0.270 0.000 1.020 152 I CA -0.604 60.614 61.300 -0.136 0.000 1.088 152 I CB 2.124 40.084 38.000 -0.067 0.000 1.267 152 I HN 0.723 nan 8.210 nan 0.000 0.430 153 G N 4.180 112.726 108.800 -0.424 0.000 2.605 153 G HA2 0.775 4.737 3.960 0.003 0.000 0.296 153 G HA3 0.775 4.737 3.960 0.003 0.000 0.296 153 G C -1.149 173.587 174.900 -0.273 0.000 1.304 153 G CA -0.626 44.146 45.100 -0.546 0.000 0.941 153 G HN 0.551 nan 8.290 nan 0.000 0.475 154 V N -2.342 117.436 119.914 -0.226 0.000 3.040 154 V HA 0.943 5.065 4.120 0.003 0.000 0.312 154 V C -0.349 175.566 176.094 -0.299 0.000 1.115 154 V CA -0.922 61.092 62.300 -0.477 0.000 0.998 154 V CB 1.544 32.621 31.823 -1.243 0.000 1.042 154 V HN 1.073 nan 8.190 nan 0.000 0.433 155 S N 1.880 117.379 115.700 -0.334 0.000 2.546 155 S HA 0.567 5.039 4.470 0.003 0.000 0.274 155 S C -0.059 174.496 174.600 -0.076 0.000 1.121 155 S CA -0.060 57.998 58.200 -0.238 0.000 0.887 155 S CB 1.140 64.130 63.200 -0.349 0.000 1.094 155 S HN 1.279 nan 8.310 nan 0.000 0.474 156 N N 0.813 119.478 118.700 -0.058 0.000 2.741 156 N HA -0.150 4.592 4.740 0.003 0.000 0.251 156 N C -1.107 174.546 175.510 0.239 0.000 1.112 156 N CA 0.886 53.955 53.050 0.031 0.000 0.750 156 N CB -1.412 36.921 38.487 -0.256 0.000 1.119 156 N HN 0.442 nan 8.380 nan 0.000 0.561 157 F N 1.465 121.386 119.950 -0.049 0.000 2.385 157 F HA 0.310 4.838 4.527 0.002 0.000 0.336 157 F C 1.586 177.491 175.800 0.175 0.000 1.100 157 F CA -1.108 56.914 58.000 0.038 0.000 1.116 157 F CB 0.981 39.997 39.000 0.028 0.000 1.166 157 F HN -0.032 nan 8.300 nan 0.000 0.511 158 S N 2.978 118.845 115.700 0.278 0.000 2.624 158 S HA 0.183 4.655 4.470 0.003 0.000 0.263 158 S C 1.040 175.810 174.600 0.282 0.000 1.287 158 S CA -0.709 57.660 58.200 0.282 0.000 0.990 158 S CB 0.755 64.012 63.200 0.095 0.000 0.950 158 S HN 0.656 nan 8.310 nan 0.000 0.561 159 L N 0.765 121.999 121.223 0.019 0.000 2.079 159 L HA -0.033 4.309 4.340 0.003 0.000 0.210 159 L C 2.534 179.337 176.870 -0.113 0.000 1.081 159 L CA 2.144 56.881 54.840 -0.172 0.000 0.752 159 L CB -1.121 40.648 42.059 -0.482 0.000 0.896 159 L HN 0.998 nan 8.230 nan 0.000 0.433 160 E N -1.234 118.920 120.200 -0.076 0.000 2.106 160 E HA -0.248 4.104 4.350 0.003 0.000 0.192 160 E C 2.102 178.692 176.600 -0.016 0.000 0.984 160 E CA 1.135 57.498 56.400 -0.062 0.000 0.806 160 E CB -0.013 29.659 29.700 -0.047 0.000 0.750 160 E HN 0.674 nan 8.360 nan 0.000 0.458 161 Q N 0.078 119.895 119.800 0.028 0.000 2.119 161 Q HA -0.156 4.186 4.340 0.003 0.000 0.201 161 Q C 2.326 178.480 176.000 0.256 0.000 0.972 161 Q CA 0.974 56.814 55.803 0.061 0.000 0.847 161 Q CB -0.080 28.587 28.738 -0.117 0.000 0.903 161 Q HN 0.246 nan 8.270 nan 0.000 0.433 162 L N 1.355 122.739 121.223 0.268 0.000 2.017 162 L HA -0.202 4.140 4.340 0.003 0.000 0.208 162 L C 1.780 178.653 176.870 0.005 0.000 1.073 162 L CA 1.898 56.846 54.840 0.180 0.000 0.745 162 L CB -0.219 41.915 42.059 0.125 0.000 0.894 162 L HN -0.026 nan 8.230 nan 0.000 0.432 163 K N -0.560 119.758 120.400 -0.137 0.000 2.097 163 K HA -0.221 4.101 4.320 0.003 0.000 0.206 163 K C 2.096 178.697 176.600 0.003 0.000 1.049 163 K CA 1.651 57.852 56.287 -0.143 0.000 0.933 163 K CB -0.199 32.192 32.500 -0.180 0.000 0.717 163 K HN 0.516 nan 8.250 nan 0.000 0.442 164 E N 0.810 121.028 120.200 0.030 0.000 2.072 164 E HA -0.170 4.182 4.350 0.003 0.000 0.191 164 E C 1.956 178.608 176.600 0.087 0.000 0.985 164 E CA 0.974 57.407 56.400 0.056 0.000 0.801 164 E CB -0.032 29.699 29.700 0.051 0.000 0.750 164 E HN 0.312 nan 8.360 nan 0.000 0.452 165 A N 0.980 123.881 122.820 0.134 0.000 1.972 165 A HA -0.179 4.143 4.320 0.003 0.000 0.219 165 A C 1.874 179.506 177.584 0.081 0.000 1.169 165 A CA 1.659 53.782 52.037 0.144 0.000 0.635 165 A CB -0.466 18.664 19.000 0.218 0.000 0.810 165 A HN 0.266 nan 8.150 nan 0.000 0.446 166 N N -0.868 117.874 118.700 0.071 0.000 2.276 166 N HA 0.072 4.814 4.740 0.003 0.000 0.212 166 N C 1.060 176.608 175.510 0.064 0.000 1.127 166 N CA 0.224 53.310 53.050 0.060 0.000 0.834 166 N CB -0.283 38.251 38.487 0.078 0.000 1.014 166 N HN 0.440 nan 8.380 nan 0.000 0.491 167 K N -0.036 120.403 120.400 0.065 0.000 2.089 167 K HA -0.130 4.192 4.320 0.003 0.000 0.210 167 K C 0.168 176.805 176.600 0.062 0.000 1.048 167 K CA 1.700 58.026 56.287 0.064 0.000 0.926 167 K CB 0.129 32.663 32.500 0.057 0.000 0.714 167 K HN 0.276 nan 8.250 nan 0.000 0.448 168 D N -1.527 118.904 120.400 0.052 0.000 2.368 168 D HA 0.109 4.751 4.640 0.003 0.000 0.218 168 D C 0.450 176.777 176.300 0.045 0.000 1.112 168 D CA 0.720 54.747 54.000 0.045 0.000 0.834 168 D CB 0.822 41.643 40.800 0.035 0.000 0.953 168 D HN 0.464 nan 8.370 nan 0.000 0.505 169 G N 1.560 110.392 108.800 0.053 0.000 2.160 169 G HA2 -0.302 3.660 3.960 0.003 0.000 0.251 169 G HA3 -0.302 3.660 3.960 0.003 0.000 0.251 169 G C 0.933 175.851 174.900 0.031 0.000 1.008 169 G CA 0.119 45.251 45.100 0.054 0.000 0.724 169 G HN 0.417 nan 8.290 nan 0.000 0.514 170 L N -0.423 120.812 121.223 0.021 0.000 2.558 170 L HA 0.203 4.545 4.340 0.003 0.000 0.225 170 L C 1.193 178.053 176.870 -0.017 0.000 1.128 170 L CA -0.028 54.814 54.840 0.003 0.000 0.868 170 L CB 0.280 42.342 42.059 0.005 0.000 1.006 170 L HN 0.152 nan 8.230 nan 0.000 0.454 171 V N 0.941 120.846 119.914 -0.016 0.000 2.488 171 V HA 0.023 4.145 4.120 0.003 0.000 0.277 171 V C 0.532 176.597 176.094 -0.049 0.000 1.046 171 V CA 0.096 62.366 62.300 -0.050 0.000 0.986 171 V CB 1.275 33.071 31.823 -0.044 0.000 0.989 171 V HN 0.190 nan 8.190 nan 0.000 0.475 172 D N 2.843 123.189 120.400 -0.090 0.000 2.380 172 D HA 0.160 4.802 4.640 0.003 0.000 0.212 172 D C 0.091 176.333 176.300 -0.097 0.000 1.021 172 D CA 0.790 54.741 54.000 -0.081 0.000 0.884 172 D CB 1.315 42.058 40.800 -0.094 0.000 1.001 172 D HN 0.378 nan 8.370 nan 0.000 0.506 173 V N 1.348 121.170 119.914 -0.153 0.000 2.888 173 V HA 0.403 4.525 4.120 0.003 0.000 0.309 173 V C -1.115 174.892 176.094 -0.145 0.000 1.114 173 V CA -1.009 61.199 62.300 -0.154 0.000 0.940 173 V CB 2.994 34.679 31.823 -0.230 0.000 1.021 173 V HN -0.087 nan 8.190 nan 0.000 0.426 174 L N 3.068 124.205 121.223 -0.144 0.000 2.381 174 L HA 0.648 4.990 4.340 0.003 0.000 0.274 174 L C -0.542 176.058 176.870 -0.450 0.000 0.988 174 L CA 0.120 54.819 54.840 -0.235 0.000 0.824 174 L CB 1.900 43.841 42.059 -0.197 0.000 1.263 174 L HN 0.794 nan 8.230 nan 0.000 0.410 175 Q N 2.853 122.415 119.800 -0.398 0.000 2.307 175 Q HA 0.772 5.113 4.340 0.003 0.000 0.262 175 Q C -0.775 174.829 176.000 -0.660 0.000 0.961 175 Q CA -0.526 54.943 55.803 -0.556 0.000 0.882 175 Q CB 1.842 30.327 28.738 -0.422 0.000 1.264 175 Q HN 0.965 nan 8.270 nan 0.000 0.446 176 G N 1.969 110.174 108.800 -0.992 0.000 2.692 176 G HA2 0.205 4.167 3.960 0.003 0.000 0.291 176 G HA3 0.205 4.167 3.960 0.003 0.000 0.291 176 G C -1.631 172.612 174.900 -1.095 0.000 1.423 176 G CA -0.674 43.869 45.100 -0.928 0.000 0.843 176 G HN 0.603 nan 8.290 nan 0.000 0.486 177 E N -0.526 119.049 120.200 -1.040 0.000 2.376 177 E HA 0.415 4.767 4.350 0.003 0.000 0.266 177 E C -1.510 175.104 176.600 0.024 0.000 1.009 177 E CA -0.206 55.859 56.400 -0.558 0.000 0.902 177 E CB 0.642 30.346 29.700 0.006 0.000 0.972 177 E HN 0.460 nan 8.360 nan 0.000 0.439 178 Y N 4.307 124.565 120.300 -0.070 0.000 2.409 178 Y HA 0.262 4.814 4.550 0.003 0.000 0.321 178 Y C -1.691 174.155 175.900 -0.090 0.000 1.209 178 Y CA -0.746 57.338 58.100 -0.026 0.000 1.086 178 Y CB 0.846 39.338 38.460 0.054 0.000 1.320 178 Y HN 0.773 nan 8.280 nan 0.000 0.440 179 N N 2.785 121.104 118.700 -0.634 0.000 3.227 179 N HA 0.242 4.984 4.740 0.003 0.000 0.241 179 N C -0.992 174.282 175.510 -0.392 0.000 1.480 179 N CA -0.829 51.951 53.050 -0.450 0.000 0.886 179 N CB 0.734 39.160 38.487 -0.103 0.000 1.406 179 N HN 0.494 nan 8.380 nan 0.000 0.514 180 L N -0.406 120.663 121.223 -0.256 0.000 2.353 180 L HA 0.068 4.410 4.340 0.003 0.000 0.220 180 L C 1.113 177.816 176.870 -0.278 0.000 1.133 180 L CA 1.003 55.559 54.840 -0.473 0.000 0.798 180 L CB -0.480 40.934 42.059 -1.075 0.000 0.922 180 L HN 0.522 nan 8.230 nan 0.000 0.445 181 L N -1.421 119.665 121.223 -0.229 0.000 2.616 181 L HA 0.109 4.451 4.340 0.003 0.000 0.229 181 L C 0.727 177.578 176.870 -0.032 0.000 1.110 181 L CA 0.215 54.953 54.840 -0.170 0.000 0.884 181 L CB 0.023 41.781 42.059 -0.501 0.000 1.115 181 L HN 0.266 nan 8.230 nan 0.000 0.481 182 N N 0.367 119.051 118.700 -0.027 0.000 2.707 182 N HA 0.212 4.954 4.740 0.003 0.000 0.249 182 N C 0.172 175.690 175.510 0.014 0.000 1.299 182 N CA -0.312 52.781 53.050 0.071 0.000 0.769 182 N CB 0.618 39.201 38.487 0.160 0.000 1.236 182 N HN 0.027 nan 8.380 nan 0.000 0.524 183 R N 1.175 121.695 120.500 0.034 0.000 2.466 183 R HA 0.108 4.450 4.340 0.003 0.000 0.279 183 R C 0.806 177.175 176.300 0.114 0.000 0.976 183 R CA -0.038 56.131 56.100 0.114 0.000 1.081 183 R CB 0.314 30.691 30.300 0.128 0.000 1.215 183 R HN 0.562 nan 8.270 nan 0.000 0.546 184 E N 1.373 121.621 120.200 0.081 0.000 2.171 184 E HA -0.239 4.113 4.350 0.003 0.000 0.197 184 E C 1.948 178.515 176.600 -0.056 0.000 0.997 184 E CA 1.485 57.904 56.400 0.032 0.000 0.810 184 E CB -0.066 29.676 29.700 0.069 0.000 0.738 184 E HN 0.397 nan 8.360 nan 0.000 0.467 185 A N 1.200 123.952 122.820 -0.113 0.000 2.076 185 A HA -0.265 4.057 4.320 0.003 0.000 0.220 185 A C 1.828 178.864 177.584 -0.912 0.000 1.160 185 A CA 1.442 53.237 52.037 -0.403 0.000 0.653 185 A CB -0.392 18.169 19.000 -0.731 0.000 0.801 185 A HN 0.215 nan 8.150 nan 0.000 0.455 186 E N -0.756 118.951 120.200 -0.821 0.000 2.153 186 E HA -0.190 4.162 4.350 0.003 0.000 0.194 186 E C 1.827 178.325 176.600 -0.169 0.000 0.988 186 E CA 1.273 57.348 56.400 -0.541 0.000 0.811 186 E CB -0.015 29.612 29.700 -0.122 0.000 0.746 186 E HN 0.361 nan 8.360 nan 0.000 0.466 187 K N -0.526 119.797 120.400 -0.129 0.000 2.186 187 K HA -0.015 4.307 4.320 0.003 0.000 0.202 187 K C 2.054 178.613 176.600 -0.070 0.000 1.052 187 K CA 1.395 57.647 56.287 -0.058 0.000 0.965 187 K CB -0.064 32.411 32.500 -0.042 0.000 0.746 187 K HN 0.238 nan 8.250 nan 0.000 0.457 188 T N -2.388 112.088 114.554 -0.131 0.000 3.146 188 T HA 0.108 4.460 4.350 0.003 0.000 0.235 188 T C 1.821 176.418 174.700 -0.171 0.000 0.985 188 T CA 0.217 62.185 62.100 -0.220 0.000 1.265 188 T CB -0.677 67.945 68.868 -0.410 0.000 0.946 188 T HN -0.069 nan 8.240 nan 0.000 0.418 189 F N 1.041 120.991 119.950 0.000 0.000 2.128 189 F HA 0.225 4.754 4.527 0.003 0.000 0.295 189 F C 2.277 178.235 175.800 0.264 0.000 1.100 189 F CA 0.343 58.424 58.000 0.134 0.000 1.260 189 F CB -0.814 38.285 39.000 0.166 0.000 1.009 189 F HN 0.005 nan 8.300 nan 0.000 0.476 190 F N 0.372 120.351 119.950 0.048 0.000 2.091 190 F HA -0.152 4.377 4.527 0.003 0.000 0.299 190 F C -0.198 175.619 175.800 0.027 0.000 1.103 190 F CA 0.976 58.941 58.000 -0.059 0.000 1.228 190 F CB -2.779 36.104 39.000 -0.196 0.000 0.984 190 F HN -0.011 nan 8.300 nan 0.000 0.477 191 P HA -0.214 nan 4.420 nan 0.000 0.215 191 P C 1.690 179.100 177.300 0.183 0.000 1.153 191 P CA 1.478 64.671 63.100 0.156 0.000 0.853 191 P CB -0.295 31.479 31.700 0.125 0.000 0.788 192 Y N 0.573 120.963 120.300 0.150 0.000 2.163 192 Y HA -0.207 4.345 4.550 0.003 0.000 0.288 192 Y C 2.372 178.423 175.900 0.252 0.000 1.136 192 Y CA 2.363 60.588 58.100 0.208 0.000 1.147 192 Y CB -1.079 37.478 38.460 0.162 0.000 0.987 192 Y HN -0.000 nan 8.280 nan 0.000 0.509 193 T N -1.705 113.066 114.554 0.362 0.000 2.821 193 T HA -0.196 4.156 4.350 0.003 0.000 0.267 193 T C 1.963 176.700 174.700 0.061 0.000 1.046 193 T CA 1.576 63.813 62.100 0.229 0.000 1.139 193 T CB -0.455 68.591 68.868 0.296 0.000 0.871 193 T HN 0.335 nan 8.240 nan 0.000 0.454 194 K N 1.157 121.568 120.400 0.018 0.000 2.026 194 K HA -0.144 4.178 4.320 0.003 0.000 0.208 194 K C 2.514 179.070 176.600 -0.073 0.000 1.048 194 K CA 1.580 57.835 56.287 -0.054 0.000 0.929 194 K CB -0.216 32.242 32.500 -0.070 0.000 0.713 194 K HN 0.570 nan 8.250 nan 0.000 0.439 195 E N -0.421 119.727 120.200 -0.087 0.000 2.085 195 E HA -0.219 4.133 4.350 0.003 0.000 0.194 195 E C 1.196 177.604 176.600 -0.319 0.000 0.994 195 E CA 1.479 57.759 56.400 -0.200 0.000 0.801 195 E CB 0.028 29.582 29.700 -0.244 0.000 0.743 195 E HN 0.492 nan 8.360 nan 0.000 0.453 196 H N -0.490 118.428 119.070 -0.253 0.000 2.539 196 H HA 0.127 4.685 4.556 0.003 0.000 0.267 196 H C 0.239 175.491 175.328 -0.126 0.000 0.982 196 H CA 0.593 56.507 56.048 -0.224 0.000 1.146 196 H CB 0.296 29.849 29.762 -0.349 0.000 1.382 196 H HN 0.153 nan 8.280 nan 0.000 0.577 197 N N 0.624 119.311 118.700 -0.023 0.000 2.740 197 N HA -0.193 4.549 4.740 0.003 0.000 0.248 197 N C -1.114 174.394 175.510 -0.004 0.000 1.062 197 N CA 0.231 53.264 53.050 -0.027 0.000 0.704 197 N CB -1.545 36.918 38.487 -0.040 0.000 0.968 197 N HN 0.408 nan 8.380 nan 0.000 0.547 198 I N 0.405 120.989 120.570 0.024 0.000 2.342 198 I HA 0.119 4.291 4.170 0.003 0.000 0.291 198 I C 0.859 176.986 176.117 0.017 0.000 1.010 198 I CA -0.527 60.792 61.300 0.031 0.000 1.308 198 I CB 1.382 39.437 38.000 0.091 0.000 1.400 198 I HN 0.166 nan 8.210 nan 0.000 0.488 199 S N 6.186 121.875 115.700 -0.018 0.000 2.531 199 S HA 0.230 4.702 4.470 0.003 0.000 0.279 199 S C -0.618 173.977 174.600 -0.007 0.000 1.305 199 S CA -0.252 57.933 58.200 -0.025 0.000 1.058 199 S CB 0.143 63.315 63.200 -0.048 0.000 0.899 199 S HN 0.336 nan 8.310 nan 0.000 0.493 200 F N 6.379 126.247 119.950 -0.137 0.000 2.388 200 F HA 0.581 5.110 4.527 0.004 0.000 0.358 200 F C -0.555 175.177 175.800 -0.113 0.000 1.122 200 F CA -0.901 57.018 58.000 -0.135 0.000 1.056 200 F CB 0.561 39.437 39.000 -0.207 0.000 1.155 200 F HN 0.439 nan 8.300 nan 0.000 0.461 201 I N 8.727 128.980 120.570 -0.529 0.000 2.355 201 I HA 0.330 4.502 4.170 0.003 0.000 0.288 201 I C -2.278 173.584 176.117 -0.425 0.000 0.999 201 I CA -2.199 58.930 61.300 -0.285 0.000 1.163 201 I CB 1.517 39.413 38.000 -0.173 0.000 1.316 201 I HN 0.411 nan 8.210 nan 0.000 0.454 202 P HA 0.169 nan 4.420 nan 0.000 0.278 202 P C -1.396 175.836 177.300 -0.113 0.000 1.238 202 P CA -0.013 63.058 63.100 -0.048 0.000 0.794 202 P CB 0.415 32.188 31.700 0.122 0.000 0.955 203 Y N -0.612 119.593 120.300 -0.157 0.000 2.549 203 Y HA 0.660 5.212 4.550 0.003 0.000 0.339 203 Y C -0.054 175.745 175.900 -0.169 0.000 1.053 203 Y CA -2.354 55.582 58.100 -0.272 0.000 1.105 203 Y CB 0.221 38.388 38.460 -0.489 0.000 1.258 203 Y HN 0.183 nan 8.280 nan 0.000 0.478 204 F N -0.474 119.661 119.950 0.308 0.000 3.071 204 F HA -0.149 4.380 4.527 0.003 0.000 0.295 204 F C -1.803 174.061 175.800 0.107 0.000 0.919 204 F CA 0.037 58.161 58.000 0.207 0.000 1.050 204 F CB -2.074 37.080 39.000 0.256 0.000 1.040 204 F HN 0.548 nan 8.300 nan 0.000 0.692 205 P HA -0.108 nan 4.420 nan 0.000 0.220 205 P C 1.337 178.779 177.300 0.236 0.000 1.148 205 P CA 1.468 64.641 63.100 0.122 0.000 0.803 205 P CB 0.294 32.078 31.700 0.140 0.000 0.782 206 L N -1.065 120.279 121.223 0.202 0.000 2.808 206 L HA 0.156 4.498 4.340 0.003 0.000 0.246 206 L C 0.252 177.200 176.870 0.130 0.000 1.153 206 L CA -0.336 54.586 54.840 0.137 0.000 0.956 206 L CB 0.288 42.410 42.059 0.105 0.000 1.270 206 L HN -0.364 nan 8.230 nan 0.000 0.528 207 V N 0.472 120.484 119.914 0.164 0.000 5.915 207 V HA -0.303 3.819 4.120 0.003 0.000 0.250 207 V C 0.989 177.260 176.094 0.294 0.000 0.647 207 V CA 0.817 63.219 62.300 0.170 0.000 0.573 207 V CB -2.389 29.463 31.823 0.049 0.000 0.266 207 V HN 0.767 nan 8.190 nan 0.000 0.580 208 S N -0.401 115.435 115.700 0.226 0.000 3.549 208 S HA -0.160 4.311 4.470 0.003 0.000 0.366 208 S C 1.876 176.696 174.600 0.367 0.000 1.012 208 S CA 1.297 59.631 58.200 0.224 0.000 1.141 208 S CB -1.243 62.016 63.200 0.098 0.000 0.910 208 S HN 2.690 nan 8.310 nan 0.000 0.471 209 G N -0.335 108.619 108.800 0.256 0.000 2.225 209 G HA2 -0.381 3.580 3.960 0.003 0.000 0.254 209 G HA3 -0.381 3.580 3.960 0.003 0.000 0.254 209 G C 0.685 175.654 174.900 0.114 0.000 0.988 209 G CA 0.462 45.654 45.100 0.154 0.000 0.625 209 G HN 0.649 nan 8.290 nan 0.000 0.527 210 L N 0.257 121.701 121.223 0.369 0.000 2.012 210 L HA 0.073 4.415 4.340 0.003 0.000 0.210 210 L C 2.671 179.562 176.870 0.035 0.000 1.073 210 L CA 1.985 56.980 54.840 0.258 0.000 0.748 210 L CB -0.206 41.867 42.059 0.023 0.000 0.891 210 L HN 0.429 nan 8.230 nan 0.000 0.431 211 L N -0.691 120.527 121.223 -0.008 0.000 2.610 211 L HA -0.009 4.333 4.340 0.003 0.000 0.232 211 L C 2.087 178.906 176.870 -0.085 0.000 1.149 211 L CA 0.297 55.090 54.840 -0.078 0.000 0.872 211 L CB -0.459 41.521 42.059 -0.133 0.000 0.992 211 L HN 0.224 nan 8.230 nan 0.000 0.447 212 A N -0.177 122.594 122.820 -0.082 0.000 2.275 212 A HA 0.356 4.677 4.320 0.003 0.000 0.212 212 A C 1.677 179.186 177.584 -0.126 0.000 1.201 212 A CA 0.505 52.475 52.037 -0.112 0.000 0.843 212 A CB -0.314 18.619 19.000 -0.112 0.000 0.873 212 A HN 0.439 nan 8.150 nan 0.000 0.492 213 G N 0.144 108.873 108.800 -0.118 0.000 2.273 213 G HA2 -0.300 3.662 3.960 0.003 0.000 0.280 213 G HA3 -0.300 3.662 3.960 0.003 0.000 0.280 213 G C 0.711 175.525 174.900 -0.144 0.000 1.047 213 G CA 0.865 45.907 45.100 -0.097 0.000 0.869 213 G HN 0.569 nan 8.290 nan 0.000 0.502 214 K N -1.562 118.645 120.400 -0.320 0.000 2.361 214 K HA 0.193 4.515 4.320 0.003 0.000 0.196 214 K C 0.538 176.968 176.600 -0.284 0.000 1.039 214 K CA 0.644 56.691 56.287 -0.400 0.000 1.001 214 K CB 0.237 32.346 32.500 -0.651 0.000 0.795 214 K HN 0.548 nan 8.250 nan 0.000 0.495 215 Y N -0.111 120.287 120.300 0.163 0.000 2.654 215 Y HA 0.321 4.873 4.550 0.003 0.000 0.327 215 Y C 0.774 176.728 175.900 0.089 0.000 1.122 215 Y CA -1.548 56.664 58.100 0.187 0.000 1.227 215 Y CB 0.799 39.492 38.460 0.389 0.000 1.370 215 Y HN -0.175 nan 8.280 nan 0.000 0.528 216 T N -3.597 111.123 114.554 0.277 0.000 2.888 216 T HA 0.311 4.663 4.350 0.003 0.000 0.288 216 T C 0.407 175.158 174.700 0.085 0.000 1.063 216 T CA -0.653 61.512 62.100 0.109 0.000 1.010 216 T CB 1.528 70.443 68.868 0.079 0.000 1.214 216 T HN 0.779 nan 8.240 nan 0.000 0.533 217 E N -0.147 120.050 120.200 -0.006 0.000 2.472 217 E HA -0.076 4.276 4.350 0.003 0.000 0.200 217 E C 0.444 177.148 176.600 0.173 0.000 1.046 217 E CA 0.780 57.183 56.400 0.006 0.000 0.871 217 E CB -0.186 29.481 29.700 -0.056 0.000 0.806 217 E HN 0.585 nan 8.360 nan 0.000 0.533 218 D N 1.084 121.556 120.400 0.121 0.000 2.349 218 D HA 0.018 4.660 4.640 0.003 0.000 0.214 218 D C -0.069 176.254 176.300 0.040 0.000 1.063 218 D CA 0.258 54.305 54.000 0.079 0.000 0.847 218 D CB 0.378 41.201 40.800 0.038 0.000 0.933 218 D HN 0.066 nan 8.370 nan 0.000 0.513 219 T N 1.357 115.958 114.554 0.078 0.000 2.940 219 T HA 0.240 4.592 4.350 0.003 0.000 0.309 219 T C 0.744 175.190 174.700 -0.423 0.000 1.056 219 T CA 0.266 62.282 62.100 -0.140 0.000 1.137 219 T CB 1.024 69.835 68.868 -0.094 0.000 0.976 219 T HN 0.155 nan 8.240 nan 0.000 0.547 220 T N 0.013 114.207 114.554 -0.601 0.000 2.883 220 T HA 0.767 5.119 4.350 0.003 0.000 0.296 220 T C -1.176 173.022 174.700 -0.837 0.000 1.117 220 T CA -0.915 60.807 62.100 -0.630 0.000 1.006 220 T CB 1.125 69.835 68.868 -0.265 0.000 1.191 220 T HN 0.296 nan 8.240 nan 0.000 0.508 221 F N 0.163 120.017 119.950 -0.159 0.000 2.546 221 F HA 0.650 5.179 4.527 0.004 0.000 0.320 221 F C -2.405 173.329 175.800 -0.110 0.000 1.076 221 F CA -2.609 55.301 58.000 -0.150 0.000 0.928 221 F CB 0.961 39.822 39.000 -0.233 0.000 1.189 221 F HN 0.374 nan 8.300 nan 0.000 0.465 222 P HA -0.008 nan 4.420 nan 0.000 0.266 222 P C -0.370 176.942 177.300 0.020 0.000 1.193 222 P CA 0.016 63.138 63.100 0.037 0.000 0.770 222 P CB 0.478 32.199 31.700 0.036 0.000 0.836 223 E N 1.183 121.384 120.200 0.001 0.000 2.442 223 E HA 0.169 4.521 4.350 0.003 0.000 0.262 223 E C 1.599 178.188 176.600 -0.019 0.000 1.004 223 E CA 1.515 57.909 56.400 -0.011 0.000 0.928 223 E CB -0.191 29.501 29.700 -0.012 0.000 0.937 223 E HN 0.741 nan 8.360 nan 0.000 0.446 224 G N 3.092 111.874 108.800 -0.032 0.000 2.199 224 G HA2 -0.267 3.695 3.960 0.003 0.000 0.254 224 G HA3 -0.267 3.695 3.960 0.003 0.000 0.254 224 G C 0.196 175.058 174.900 -0.063 0.000 0.982 224 G CA 0.269 45.344 45.100 -0.042 0.000 0.632 224 G HN 0.591 nan 8.290 nan 0.000 0.529 225 D N 0.701 121.058 120.400 -0.071 0.000 2.383 225 D HA 0.300 4.942 4.640 0.003 0.000 0.252 225 D C 2.002 178.180 176.300 -0.202 0.000 1.166 225 D CA -0.299 53.623 54.000 -0.129 0.000 0.879 225 D CB 0.588 41.319 40.800 -0.116 0.000 1.164 225 D HN 0.195 nan 8.370 nan 0.000 0.462 226 L N 3.999 125.086 121.223 -0.228 0.000 2.127 226 L HA -0.204 4.138 4.340 0.003 0.000 0.211 226 L C 2.583 179.230 176.870 -0.372 0.000 1.089 226 L CA 1.050 55.742 54.840 -0.246 0.000 0.757 226 L CB -0.222 41.708 42.059 -0.215 0.000 0.899 226 L HN 0.400 nan 8.230 nan 0.000 0.434 227 R N -0.029 120.094 120.500 -0.628 0.000 2.105 227 R HA -0.161 4.181 4.340 0.003 0.000 0.239 227 R C 1.981 177.885 176.300 -0.660 0.000 1.135 227 R CA 1.446 56.905 56.100 -1.069 0.000 0.967 227 R CB -0.470 28.629 30.300 -2.001 0.000 0.861 227 R HN 0.448 nan 8.270 nan 0.000 0.442 228 N N 0.636 119.112 118.700 -0.373 0.000 2.348 228 N HA -0.171 4.571 4.740 0.003 0.000 0.185 228 N C 1.425 176.876 175.510 -0.099 0.000 1.019 228 N CA 0.930 53.895 53.050 -0.141 0.000 0.880 228 N CB -0.039 38.406 38.487 -0.071 0.000 0.965 228 N HN 0.325 nan 8.380 nan 0.000 0.437 229 E N 0.894 121.018 120.200 -0.127 0.000 2.170 229 E HA 0.001 4.353 4.350 0.003 0.000 0.191 229 E C 0.043 176.619 176.600 -0.041 0.000 0.981 229 E CA 0.266 56.620 56.400 -0.076 0.000 0.830 229 E CB 0.256 29.904 29.700 -0.088 0.000 0.775 229 E HN 0.522 nan 8.360 nan 0.000 0.470 230 Q N 0.644 120.426 119.800 -0.029 0.000 2.332 230 Q HA 0.035 4.377 4.340 0.003 0.000 0.263 230 Q C 0.581 176.642 176.000 0.101 0.000 0.979 230 Q CA 0.007 55.841 55.803 0.051 0.000 0.885 230 Q CB 1.029 29.867 28.738 0.167 0.000 1.218 230 Q HN 0.030 nan 8.270 nan 0.000 0.405 231 E N 1.006 121.204 120.200 -0.004 0.000 2.204 231 E HA -0.189 4.163 4.350 0.003 0.000 0.194 231 E C 1.202 177.842 176.600 0.066 0.000 0.989 231 E CA 0.823 57.219 56.400 -0.006 0.000 0.824 231 E CB 0.226 29.876 29.700 -0.083 0.000 0.756 231 E HN 0.542 nan 8.360 nan 0.000 0.477 232 H N -1.341 117.797 119.070 0.115 0.000 2.489 232 H HA -0.111 4.446 4.556 0.003 0.000 0.293 232 H C 0.865 176.202 175.328 0.016 0.000 1.066 232 H CA 0.905 56.969 56.048 0.027 0.000 1.305 232 H CB -0.055 29.664 29.762 -0.072 0.000 1.386 232 H HN 0.251 nan 8.280 nan 0.000 0.551 233 F N 0.461 120.538 119.950 0.211 0.000 2.693 233 F HA 0.198 4.727 4.527 0.003 0.000 0.303 233 F C 0.658 176.363 175.800 -0.157 0.000 1.097 233 F CA 0.041 58.044 58.000 0.006 0.000 1.330 233 F CB 0.497 39.422 39.000 -0.125 0.000 1.067 233 F HN -0.166 nan 8.300 nan 0.000 0.565 234 K N -0.492 120.005 120.400 0.162 0.000 2.259 234 K HA 0.617 4.938 4.320 0.003 0.000 0.249 234 K C 0.763 177.453 176.600 0.151 0.000 0.942 234 K CA -0.348 55.999 56.287 0.101 0.000 0.816 234 K CB 1.812 34.353 32.500 0.067 0.000 1.155 234 K HN 0.116 nan 8.250 nan 0.000 0.428 235 G N 1.855 110.726 108.800 0.119 0.000 2.602 235 G HA2 -0.337 3.625 3.960 0.003 0.000 0.306 235 G HA3 -0.337 3.625 3.960 0.003 0.000 0.306 235 G C 0.634 175.624 174.900 0.151 0.000 1.301 235 G CA 0.252 45.421 45.100 0.116 0.000 0.974 235 G HN 0.687 nan 8.290 nan 0.000 0.547 236 E N 0.196 120.455 120.200 0.097 0.000 2.268 236 E HA -0.057 4.294 4.350 0.003 0.000 0.195 236 E C 2.487 179.131 176.600 0.073 0.000 0.995 236 E CA 0.951 57.395 56.400 0.074 0.000 0.836 236 E CB -0.224 29.500 29.700 0.041 0.000 0.763 236 E HN 0.539 nan 8.360 nan 0.000 0.491 237 R N -0.180 120.380 120.500 0.100 0.000 2.073 237 R HA -0.143 4.199 4.340 0.003 0.000 0.234 237 R C 2.255 178.631 176.300 0.126 0.000 1.134 237 R CA 1.137 57.298 56.100 0.101 0.000 0.952 237 R CB -0.356 30.018 30.300 0.124 0.000 0.850 237 R HN 0.130 nan 8.270 nan 0.000 0.433 238 F N 1.842 121.807 119.950 0.025 0.000 2.095 238 F HA -0.191 4.338 4.527 0.003 0.000 0.298 238 F C 1.859 177.662 175.800 0.005 0.000 1.104 238 F CA 1.756 59.762 58.000 0.009 0.000 1.232 238 F CB -0.147 38.886 39.000 0.054 0.000 0.987 238 F HN -0.090 nan 8.300 nan 0.000 0.475 239 K N -0.225 120.131 120.400 -0.073 0.000 2.097 239 K HA -0.163 4.159 4.320 0.003 0.000 0.206 239 K C 2.074 178.567 176.600 -0.179 0.000 1.049 239 K CA 1.371 57.544 56.287 -0.191 0.000 0.933 239 K CB -0.239 32.238 32.500 -0.039 0.000 0.717 239 K HN 0.218 nan 8.250 nan 0.000 0.442 240 E N 0.940 121.078 120.200 -0.103 0.000 2.072 240 E HA -0.136 4.216 4.350 0.003 0.000 0.191 240 E C 1.722 178.232 176.600 -0.150 0.000 0.985 240 E CA 0.940 57.275 56.400 -0.108 0.000 0.801 240 E CB -0.171 29.488 29.700 -0.068 0.000 0.750 240 E HN 0.264 nan 8.360 nan 0.000 0.452 241 N N 0.884 119.496 118.700 -0.147 0.000 2.104 241 N HA -0.136 4.606 4.740 0.003 0.000 0.190 241 N C 1.893 177.294 175.510 -0.182 0.000 1.024 241 N CA 0.732 53.696 53.050 -0.142 0.000 0.853 241 N CB -0.289 38.126 38.487 -0.119 0.000 1.008 241 N HN 0.170 nan 8.380 nan 0.000 0.424 242 I N 1.364 121.743 120.570 -0.318 0.000 2.226 242 I HA -0.206 3.966 4.170 0.003 0.000 0.245 242 I C 2.166 178.187 176.117 -0.161 0.000 1.100 242 I CA 1.067 62.203 61.300 -0.273 0.000 1.374 242 I CB -0.822 36.933 38.000 -0.409 0.000 1.057 242 I HN 0.137 nan 8.210 nan 0.000 0.413 243 R N 0.755 121.157 120.500 -0.163 0.000 2.081 243 R HA -0.167 4.175 4.340 0.003 0.000 0.235 243 R C 2.298 178.520 176.300 -0.130 0.000 1.131 243 R CA 1.347 57.373 56.100 -0.123 0.000 0.960 243 R CB -0.187 30.043 30.300 -0.116 0.000 0.856 243 R HN 0.380 nan 8.270 nan 0.000 0.436 244 K N -0.027 120.255 120.400 -0.196 0.000 2.057 244 K HA -0.070 4.252 4.320 0.003 0.000 0.206 244 K C 2.035 178.560 176.600 -0.124 0.000 1.050 244 K CA 1.252 57.345 56.287 -0.323 0.000 0.935 244 K CB -0.081 31.990 32.500 -0.715 0.000 0.715 244 K HN -0.015 nan 8.250 nan 0.000 0.439 245 V N 2.418 122.352 119.914 0.032 0.000 2.392 245 V HA -0.254 3.868 4.120 0.003 0.000 0.249 245 V C 1.645 177.774 176.094 0.058 0.000 1.059 245 V CA 1.721 64.104 62.300 0.139 0.000 1.051 245 V CB -0.564 31.297 31.823 0.063 0.000 0.658 245 V HN 0.336 nan 8.190 nan 0.000 0.455 246 N N 0.201 118.904 118.700 0.004 0.000 2.381 246 N HA -0.115 4.627 4.740 0.003 0.000 0.182 246 N C 1.667 177.193 175.510 0.026 0.000 1.025 246 N CA 0.918 53.971 53.050 0.005 0.000 0.888 246 N CB -0.282 38.194 38.487 -0.018 0.000 0.965 246 N HN 0.508 nan 8.380 nan 0.000 0.438 247 K N 0.298 120.719 120.400 0.035 0.000 2.504 247 K HA 0.093 4.415 4.320 0.003 0.000 0.195 247 K C 1.348 178.038 176.600 0.150 0.000 1.036 247 K CA 0.277 56.615 56.287 0.086 0.000 0.984 247 K CB 0.098 32.659 32.500 0.100 0.000 0.788 247 K HN 0.199 nan 8.250 nan 0.000 0.488 248 L N -0.276 121.027 121.223 0.132 0.000 2.492 248 L HA 0.025 4.367 4.340 0.003 0.000 0.223 248 L C 2.308 179.231 176.870 0.088 0.000 1.132 248 L CA 0.096 55.019 54.840 0.140 0.000 0.850 248 L CB -0.340 41.785 42.059 0.110 0.000 0.966 248 L HN 0.145 nan 8.230 nan 0.000 0.454 249 A N 1.314 124.170 122.820 0.060 0.000 1.908 249 A HA -0.135 4.186 4.320 0.003 0.000 0.218 249 A C -0.143 177.465 177.584 0.041 0.000 1.181 249 A CA 1.618 53.681 52.037 0.043 0.000 0.627 249 A CB -1.576 17.440 19.000 0.027 0.000 0.818 249 A HN 0.276 nan 8.150 nan 0.000 0.445 250 P HA -0.058 nan 4.420 nan 0.000 0.219 250 P C 1.247 178.564 177.300 0.028 0.000 1.150 250 P CA 0.740 63.844 63.100 0.007 0.000 0.814 250 P CB -0.055 31.626 31.700 -0.032 0.000 0.787 251 I N -0.752 119.857 120.570 0.065 0.000 2.286 251 I HA -0.184 3.988 4.170 0.003 0.000 0.245 251 I C 2.331 178.574 176.117 0.210 0.000 1.104 251 I CA 1.198 62.585 61.300 0.145 0.000 1.397 251 I CB -0.792 37.309 38.000 0.168 0.000 1.072 251 I HN -0.099 nan 8.210 nan 0.000 0.417 252 A N 0.724 123.629 122.820 0.142 0.000 1.877 252 A HA -0.209 4.113 4.320 0.003 0.000 0.216 252 A C 2.240 179.898 177.584 0.123 0.000 1.186 252 A CA 1.586 53.708 52.037 0.142 0.000 0.620 252 A CB -0.545 18.517 19.000 0.102 0.000 0.822 252 A HN 0.394 nan 8.150 nan 0.000 0.443 253 E N -0.140 120.105 120.200 0.075 0.000 2.058 253 E HA -0.268 4.084 4.350 0.003 0.000 0.194 253 E C 2.044 178.657 176.600 0.022 0.000 0.997 253 E CA 1.579 58.005 56.400 0.042 0.000 0.801 253 E CB -0.370 29.342 29.700 0.020 0.000 0.746 253 E HN 0.753 nan 8.360 nan 0.000 0.450 254 K N 0.508 120.909 120.400 0.001 0.000 2.103 254 K HA -0.177 4.145 4.320 0.003 0.000 0.207 254 K C 1.656 178.154 176.600 -0.170 0.000 1.048 254 K CA 1.335 57.565 56.287 -0.095 0.000 0.930 254 K CB -0.040 32.375 32.500 -0.142 0.000 0.716 254 K HN 0.226 nan 8.250 nan 0.000 0.444 255 H N 0.394 119.474 119.070 0.017 0.000 2.529 255 H HA 0.114 4.672 4.556 0.003 0.000 0.277 255 H C -0.145 175.189 175.328 0.010 0.000 1.004 255 H CA 0.130 56.188 56.048 0.017 0.000 1.167 255 H CB 0.251 30.031 29.762 0.030 0.000 1.445 255 H HN 0.305 nan 8.280 nan 0.000 0.554 256 N N 0.912 119.662 118.700 0.082 0.000 2.727 256 N HA -0.154 4.587 4.740 0.003 0.000 0.249 256 N C 0.123 175.662 175.510 0.050 0.000 1.048 256 N CA 1.042 54.123 53.050 0.051 0.000 0.714 256 N CB -1.517 36.985 38.487 0.025 0.000 0.959 256 N HN 0.320 nan 8.380 nan 0.000 0.544 257 V N -4.523 115.443 119.914 0.087 0.000 3.087 257 V HA 0.686 4.808 4.120 0.003 0.000 0.311 257 V C -0.131 176.080 176.094 0.195 0.000 1.333 257 V CA -0.897 61.454 62.300 0.086 0.000 1.054 257 V CB 2.230 34.082 31.823 0.048 0.000 1.123 257 V HN -0.133 nan 8.190 nan 0.000 0.473 258 D N -0.811 119.846 120.400 0.429 0.000 2.442 258 D HA 0.561 5.203 4.640 0.003 0.000 0.254 258 D C 1.381 177.752 176.300 0.119 0.000 1.069 258 D CA -0.486 53.653 54.000 0.232 0.000 1.017 258 D CB 2.100 42.999 40.800 0.166 0.000 1.172 258 D HN 0.552 nan 8.370 nan 0.000 0.561 259 I N 1.380 121.963 120.570 0.021 0.000 2.118 259 I HA -0.205 3.967 4.170 0.003 0.000 0.241 259 I C -0.631 175.433 176.117 -0.089 0.000 1.070 259 I CA 1.277 62.565 61.300 -0.020 0.000 1.327 259 I CB -1.111 36.872 38.000 -0.028 0.000 1.034 259 I HN 0.326 nan 8.210 nan 0.000 0.405 260 P HA -0.177 nan 4.420 nan 0.000 0.219 260 P C 1.104 178.269 177.300 -0.224 0.000 1.146 260 P CA 1.825 64.792 63.100 -0.222 0.000 0.808 260 P CB -0.314 31.221 31.700 -0.274 0.000 0.779 261 H N -0.688 118.378 119.070 -0.007 0.000 2.389 261 H HA -0.018 4.539 4.556 0.003 0.000 0.299 261 H C 2.122 177.430 175.328 -0.033 0.000 1.081 261 H CA 0.645 56.691 56.048 -0.004 0.000 1.345 261 H CB -0.348 29.420 29.762 0.009 0.000 1.393 261 H HN 0.021 nan 8.280 nan 0.000 0.520 262 I N 0.264 120.863 120.570 0.048 0.000 2.252 262 I HA -0.190 3.982 4.170 0.003 0.000 0.245 262 I C 2.211 178.285 176.117 -0.072 0.000 1.102 262 I CA 0.874 62.166 61.300 -0.013 0.000 1.385 262 I CB -0.764 37.237 38.000 0.002 0.000 1.064 262 I HN 0.158 nan 8.210 nan 0.000 0.414 263 V N 1.134 120.954 119.914 -0.156 0.000 2.295 263 V HA -0.246 3.876 4.120 0.003 0.000 0.246 263 V C 2.618 178.465 176.094 -0.411 0.000 1.049 263 V CA 1.462 63.551 62.300 -0.352 0.000 1.024 263 V CB -0.561 31.046 31.823 -0.361 0.000 0.648 263 V HN 0.305 nan 8.190 nan 0.000 0.447 264 L N 0.214 121.352 121.223 -0.143 0.000 2.046 264 L HA -0.157 4.184 4.340 0.003 0.000 0.208 264 L C 2.721 179.629 176.870 0.063 0.000 1.077 264 L CA 1.578 56.450 54.840 0.053 0.000 0.747 264 L CB -0.855 41.280 42.059 0.126 0.000 0.896 264 L HN 0.366 nan 8.230 nan 0.000 0.432 265 A N -0.813 122.023 122.820 0.027 0.000 1.972 265 A HA -0.263 4.058 4.320 0.003 0.000 0.219 265 A C 2.018 179.626 177.584 0.040 0.000 1.169 265 A CA 1.353 53.404 52.037 0.022 0.000 0.635 265 A CB -0.927 18.063 19.000 -0.017 0.000 0.810 265 A HN 0.644 nan 8.150 nan 0.000 0.446 266 W N -0.509 120.682 121.300 -0.181 0.000 2.388 266 W HA -0.171 4.491 4.660 0.003 0.000 0.294 266 W C 1.771 178.265 176.519 -0.043 0.000 1.212 266 W CA 1.861 59.112 57.345 -0.157 0.000 1.271 266 W CB -0.239 29.064 29.460 -0.262 0.000 1.126 266 W HN 0.425 nan 8.180 nan 0.000 0.535 267 Y N 0.330 120.839 120.300 0.348 0.000 2.145 267 Y HA -0.199 4.353 4.550 0.003 0.000 0.286 267 Y C 2.362 178.281 175.900 0.032 0.000 1.145 267 Y CA 1.462 59.717 58.100 0.259 0.000 1.148 267 Y CB -1.434 37.212 38.460 0.310 0.000 0.981 267 Y HN -0.090 nan 8.280 nan 0.000 0.507 268 L N -0.736 120.588 121.223 0.168 0.000 2.191 268 L HA -0.183 4.159 4.340 0.003 0.000 0.212 268 L C 2.472 179.302 176.870 -0.066 0.000 1.103 268 L CA 0.956 55.817 54.840 0.034 0.000 0.769 268 L CB -0.707 41.356 42.059 0.007 0.000 0.908 268 L HN 0.197 nan 8.230 nan 0.000 0.438 269 A N -0.756 121.987 122.820 -0.128 0.000 2.119 269 A HA -0.038 4.284 4.320 0.003 0.000 0.217 269 A C 1.090 178.522 177.584 -0.253 0.000 1.153 269 A CA 0.365 52.283 52.037 -0.198 0.000 0.692 269 A CB -0.228 18.618 19.000 -0.257 0.000 0.799 269 A HN 0.151 nan 8.150 nan 0.000 0.458 270 R N -0.059 120.273 120.500 -0.281 0.000 2.570 270 R HA 0.128 4.470 4.340 0.003 0.000 0.277 270 R C -1.883 174.275 176.300 -0.238 0.000 1.039 270 R CA -1.733 54.194 56.100 -0.288 0.000 1.065 270 R CB -0.272 29.867 30.300 -0.268 0.000 0.964 270 R HN 0.124 nan 8.270 nan 0.000 0.428 271 P HA -0.104 nan 4.420 nan 0.000 0.219 271 P C 0.265 177.423 177.300 -0.236 0.000 1.146 271 P CA 1.107 64.092 63.100 -0.191 0.000 0.808 271 P CB 0.355 31.960 31.700 -0.159 0.000 0.779 272 E N -1.060 118.911 120.200 -0.381 0.000 2.427 272 E HA 0.064 4.416 4.350 0.003 0.000 0.196 272 E C 0.551 176.949 176.600 -0.337 0.000 1.028 272 E CA 0.419 56.523 56.400 -0.492 0.000 0.864 272 E CB -0.177 28.839 29.700 -1.140 0.000 0.813 272 E HN 0.303 nan 8.360 nan 0.000 0.514 273 I N 1.055 121.477 120.570 -0.246 0.000 2.389 273 I HA 0.154 4.325 4.170 0.003 0.000 0.288 273 I C 0.117 176.195 176.117 -0.065 0.000 0.999 273 I CA -0.379 60.866 61.300 -0.093 0.000 1.129 273 I CB 1.884 39.875 38.000 -0.015 0.000 1.288 273 I HN -0.110 nan 8.210 nan 0.000 0.444 274 D N 5.618 125.991 120.400 -0.045 0.000 2.422 274 D HA 0.301 4.942 4.640 0.003 0.000 0.218 274 D C 0.229 176.502 176.300 -0.044 0.000 1.047 274 D CA 0.811 54.780 54.000 -0.052 0.000 0.885 274 D CB 1.948 42.716 40.800 -0.052 0.000 1.035 274 D HN 0.338 nan 8.370 nan 0.000 0.502 275 I N 0.645 121.203 120.570 -0.021 0.000 2.827 275 I HA 0.283 4.455 4.170 0.003 0.000 0.298 275 I C -1.826 174.303 176.117 0.019 0.000 1.235 275 I CA -0.725 60.565 61.300 -0.016 0.000 1.021 275 I CB 2.434 40.424 38.000 -0.015 0.000 1.259 275 I HN -0.297 nan 8.210 nan 0.000 0.427 276 L N 6.924 128.168 121.223 0.034 0.000 2.342 276 L HA 0.564 4.906 4.340 0.003 0.000 0.271 276 L C -0.764 176.140 176.870 0.056 0.000 1.008 276 L CA -0.730 54.150 54.840 0.067 0.000 0.818 276 L CB 2.181 44.311 42.059 0.118 0.000 1.296 276 L HN 0.495 nan 8.230 nan 0.000 0.427 277 I N 3.545 124.146 120.570 0.053 0.000 2.778 277 I HA 0.212 4.383 4.170 0.003 0.000 0.285 277 I C -2.023 174.127 176.117 0.055 0.000 1.236 277 I CA -1.377 59.950 61.300 0.045 0.000 1.089 277 I CB 0.816 38.827 38.000 0.018 0.000 1.601 277 I HN 0.350 nan 8.210 nan 0.000 0.573 278 P HA 0.187 nan 4.420 nan 0.000 0.272 278 P C 0.245 177.575 177.300 0.049 0.000 1.230 278 P CA 0.080 63.224 63.100 0.075 0.000 0.788 278 P CB 1.186 32.936 31.700 0.084 0.000 0.949 279 G N -0.270 108.556 108.800 0.045 0.000 2.522 279 G HA2 0.630 4.592 3.960 0.003 0.000 0.304 279 G HA3 0.630 4.592 3.960 0.003 0.000 0.304 279 G C -1.172 173.728 174.900 0.001 0.000 1.210 279 G CA -0.336 44.771 45.100 0.013 0.000 0.960 279 G HN 0.770 nan 8.290 nan 0.000 0.497 280 A N -0.576 122.223 122.820 -0.035 0.000 2.599 280 A HA 0.668 4.990 4.320 0.003 0.000 0.294 280 A C 0.024 177.552 177.584 -0.094 0.000 1.055 280 A CA -0.530 51.481 52.037 -0.044 0.000 0.683 280 A CB 1.207 20.196 19.000 -0.019 0.000 1.278 280 A HN 0.565 nan 8.150 nan 0.000 0.412 281 K N -0.254 120.086 120.400 -0.100 0.000 2.365 281 K HA 0.224 4.546 4.320 0.003 0.000 0.195 281 K C 0.425 176.973 176.600 -0.086 0.000 1.079 281 K CA 0.640 56.843 56.287 -0.140 0.000 0.979 281 K CB 0.472 32.872 32.500 -0.167 0.000 0.929 281 K HN 0.642 nan 8.250 nan 0.000 0.523 282 R N -1.120 119.349 120.500 -0.051 0.000 2.867 282 R HA 0.429 4.771 4.340 0.003 0.000 0.268 282 R C 0.337 176.628 176.300 -0.014 0.000 1.014 282 R CA -0.299 55.784 56.100 -0.029 0.000 0.946 282 R CB 1.269 31.558 30.300 -0.019 0.000 1.208 282 R HN -0.062 nan 8.270 nan 0.000 0.477 283 A N 1.251 124.068 122.820 -0.006 0.000 1.940 283 A HA -0.238 4.084 4.320 0.003 0.000 0.219 283 A C 1.571 179.160 177.584 0.008 0.000 1.176 283 A CA 2.173 54.211 52.037 0.002 0.000 0.631 283 A CB -0.667 18.338 19.000 0.008 0.000 0.814 283 A HN 0.937 nan 8.150 nan 0.000 0.446 284 D N -0.680 119.725 120.400 0.009 0.000 2.178 284 D HA -0.226 4.416 4.640 0.003 0.000 0.202 284 D C 1.754 178.069 176.300 0.025 0.000 0.974 284 D CA 1.450 55.460 54.000 0.017 0.000 0.841 284 D CB -0.500 40.309 40.800 0.016 0.000 0.953 284 D HN 0.665 nan 8.370 nan 0.000 0.478 285 Q N 0.041 119.853 119.800 0.019 0.000 2.123 285 Q HA -0.020 4.322 4.340 0.003 0.000 0.199 285 Q C 2.430 178.454 176.000 0.040 0.000 0.966 285 Q CA 0.398 56.217 55.803 0.027 0.000 0.845 285 Q CB -0.018 28.726 28.738 0.010 0.000 0.907 285 Q HN 0.249 nan 8.270 nan 0.000 0.439 286 L N 0.978 122.219 121.223 0.030 0.000 2.056 286 L HA -0.138 4.204 4.340 0.003 0.000 0.207 286 L C 1.972 178.876 176.870 0.057 0.000 1.078 286 L CA 1.665 56.530 54.840 0.042 0.000 0.749 286 L CB -0.601 41.472 42.059 0.023 0.000 0.901 286 L HN 0.295 nan 8.230 nan 0.000 0.433 287 I N 0.646 121.240 120.570 0.041 0.000 2.264 287 I HA -0.334 3.838 4.170 0.003 0.000 0.248 287 I C 2.221 178.379 176.117 0.067 0.000 1.111 287 I CA 1.799 63.123 61.300 0.041 0.000 1.382 287 I CB -0.390 37.625 38.000 0.024 0.000 1.060 287 I HN 0.332 nan 8.210 nan 0.000 0.418 288 D N 0.837 121.289 120.400 0.086 0.000 2.178 288 D HA -0.188 4.454 4.640 0.003 0.000 0.201 288 D C 1.811 178.252 176.300 0.235 0.000 0.980 288 D CA 1.294 55.379 54.000 0.141 0.000 0.842 288 D CB -0.125 40.766 40.800 0.152 0.000 0.948 288 D HN 0.296 nan 8.370 nan 0.000 0.472 289 N N -0.584 118.226 118.700 0.184 0.000 2.467 289 N HA 0.020 4.762 4.740 0.003 0.000 0.184 289 N C 1.431 177.066 175.510 0.209 0.000 1.106 289 N CA -0.100 53.083 53.050 0.222 0.000 0.892 289 N CB 0.263 38.840 38.487 0.149 0.000 0.969 289 N HN 0.292 nan 8.380 nan 0.000 0.454 290 I N 1.503 122.177 120.570 0.173 0.000 2.493 290 I HA -0.237 3.935 4.170 0.003 0.000 0.254 290 I C 1.962 178.184 176.117 0.174 0.000 1.160 290 I CA 1.001 62.433 61.300 0.220 0.000 1.445 290 I CB -0.064 38.026 38.000 0.150 0.000 1.086 290 I HN 0.072 nan 8.210 nan 0.000 0.433 291 K N 0.299 120.735 120.400 0.059 0.000 2.160 291 K HA -0.197 4.125 4.320 0.003 0.000 0.206 291 K C 1.989 178.567 176.600 -0.037 0.000 1.047 291 K CA 1.865 58.107 56.287 -0.074 0.000 0.930 291 K CB -0.520 31.741 32.500 -0.398 0.000 0.720 291 K HN 0.333 nan 8.250 nan 0.000 0.450 292 T N 1.332 115.932 114.554 0.077 0.000 2.685 292 T HA -0.227 4.125 4.350 0.003 0.000 0.268 292 T C 1.974 176.692 174.700 0.031 0.000 1.034 292 T CA 1.624 63.790 62.100 0.110 0.000 1.149 292 T CB -0.315 68.651 68.868 0.163 0.000 0.860 292 T HN 0.413 nan 8.240 nan 0.000 0.449 293 A N 1.508 124.340 122.820 0.019 0.000 2.024 293 A HA -0.131 4.191 4.320 0.003 0.000 0.220 293 A C 1.917 179.494 177.584 -0.011 0.000 1.164 293 A CA 1.476 53.476 52.037 -0.061 0.000 0.643 293 A CB -0.328 18.594 19.000 -0.130 0.000 0.806 293 A HN 0.395 nan 8.150 nan 0.000 0.451 294 D N -0.605 119.811 120.400 0.026 0.000 2.339 294 D HA 0.137 4.779 4.640 0.003 0.000 0.217 294 D C 0.015 176.328 176.300 0.021 0.000 1.050 294 D CA 0.184 54.201 54.000 0.029 0.000 0.856 294 D CB 0.276 41.099 40.800 0.038 0.000 0.922 294 D HN 0.166 nan 8.370 nan 0.000 0.518 295 V N 1.369 121.283 119.914 0.001 0.000 2.530 295 V HA 0.133 4.255 4.120 0.003 0.000 0.282 295 V C 0.545 176.622 176.094 -0.029 0.000 1.048 295 V CA 0.235 62.524 62.300 -0.018 0.000 0.997 295 V CB 1.500 33.279 31.823 -0.072 0.000 0.987 295 V HN -0.055 nan 8.190 nan 0.000 0.477 296 T N 6.819 121.378 114.554 0.008 0.000 2.912 296 T HA 0.483 4.835 4.350 0.003 0.000 0.326 296 T C -0.202 174.517 174.700 0.033 0.000 1.080 296 T CA -0.333 61.778 62.100 0.019 0.000 1.000 296 T CB 0.311 69.212 68.868 0.054 0.000 1.008 296 T HN 0.336 nan 8.240 nan 0.000 0.473 297 L N 3.084 124.278 121.223 -0.049 0.000 2.426 297 L HA 0.357 4.699 4.340 0.003 0.000 0.271 297 L C 1.325 178.246 176.870 0.085 0.000 1.169 297 L CA -0.543 54.289 54.840 -0.013 0.000 0.836 297 L CB 0.636 42.682 42.059 -0.021 0.000 1.112 297 L HN 0.657 nan 8.230 nan 0.000 0.465 298 S N 1.579 117.368 115.700 0.149 0.000 2.624 298 S HA 0.116 4.588 4.470 0.003 0.000 0.263 298 S C 0.716 175.371 174.600 0.091 0.000 1.287 298 S CA -0.750 57.514 58.200 0.106 0.000 0.990 298 S CB 1.192 64.455 63.200 0.105 0.000 0.950 298 S HN 0.565 nan 8.310 nan 0.000 0.561 299 Q N 0.693 120.534 119.800 0.069 0.000 2.170 299 Q HA -0.096 4.246 4.340 0.003 0.000 0.203 299 Q C 1.852 177.915 176.000 0.104 0.000 0.976 299 Q CA 1.678 57.521 55.803 0.068 0.000 0.858 299 Q CB -0.649 28.117 28.738 0.047 0.000 0.907 299 Q HN 0.840 nan 8.270 nan 0.000 0.433 300 E N 0.649 120.912 120.200 0.104 0.000 2.106 300 E HA -0.120 4.231 4.350 0.003 0.000 0.192 300 E C 1.557 178.268 176.600 0.185 0.000 0.984 300 E CA 0.976 57.451 56.400 0.125 0.000 0.806 300 E CB -0.145 29.605 29.700 0.082 0.000 0.750 300 E HN 0.297 nan 8.360 nan 0.000 0.458 301 D N 0.481 120.993 120.400 0.186 0.000 2.097 301 D HA -0.108 4.534 4.640 0.003 0.000 0.195 301 D C 2.047 178.544 176.300 0.328 0.000 0.989 301 D CA 0.866 55.014 54.000 0.246 0.000 0.827 301 D CB -0.229 40.707 40.800 0.228 0.000 0.966 301 D HN 0.186 nan 8.370 nan 0.000 0.456 302 I N 0.612 121.353 120.570 0.286 0.000 2.163 302 I HA -0.275 3.897 4.170 0.003 0.000 0.243 302 I C 2.585 178.958 176.117 0.426 0.000 1.085 302 I CA 0.974 62.496 61.300 0.369 0.000 1.347 302 I CB -0.253 37.816 38.000 0.115 0.000 1.044 302 I HN -0.056 nan 8.210 nan 0.000 0.408 303 S N 0.438 116.307 115.700 0.282 0.000 2.368 303 S HA -0.215 4.257 4.470 0.003 0.000 0.225 303 S C 2.040 176.787 174.600 0.246 0.000 1.030 303 S CA 1.253 59.600 58.200 0.245 0.000 0.999 303 S CB -0.424 62.883 63.200 0.177 0.000 0.844 303 S HN 0.431 nan 8.310 nan 0.000 0.459 304 F N 2.037 122.068 119.950 0.136 0.000 2.134 304 F HA -0.002 4.527 4.527 0.003 0.000 0.299 304 F C 1.798 177.649 175.800 0.086 0.000 1.097 304 F CA 1.498 59.552 58.000 0.091 0.000 1.264 304 F CB -0.421 38.622 39.000 0.071 0.000 1.001 304 F HN 0.223 nan 8.300 nan 0.000 0.479 305 I N 0.265 120.881 120.570 0.077 0.000 2.226 305 I HA -0.275 3.897 4.170 0.003 0.000 0.245 305 I C 2.208 178.221 176.117 -0.172 0.000 1.100 305 I CA 1.763 62.981 61.300 -0.136 0.000 1.374 305 I CB -0.667 37.177 38.000 -0.261 0.000 1.057 305 I HN 0.177 nan 8.210 nan 0.000 0.413 306 D N 1.278 121.735 120.400 0.095 0.000 2.104 306 D HA -0.221 4.421 4.640 0.003 0.000 0.194 306 D C 2.101 178.418 176.300 0.029 0.000 0.994 306 D CA 1.618 55.734 54.000 0.192 0.000 0.830 306 D CB 0.103 41.143 40.800 0.399 0.000 0.959 306 D HN 0.006 nan 8.370 nan 0.000 0.452 307 K N -0.180 120.191 120.400 -0.050 0.000 2.103 307 K HA -0.029 4.293 4.320 0.003 0.000 0.204 307 K C 2.132 178.586 176.600 -0.244 0.000 1.052 307 K CA 0.271 56.493 56.287 -0.109 0.000 0.945 307 K CB -0.793 31.656 32.500 -0.086 0.000 0.722 307 K HN 0.264 nan 8.250 nan 0.000 0.443 308 L N 0.135 121.084 121.223 -0.456 0.000 2.079 308 L HA -0.066 4.276 4.340 0.003 0.000 0.210 308 L C 1.154 177.667 176.870 -0.595 0.000 1.081 308 L CA 1.694 56.160 54.840 -0.623 0.000 0.752 308 L CB -0.294 41.228 42.059 -0.896 0.000 0.896 308 L HN -0.019 nan 8.230 nan 0.000 0.433 309 F N 0.329 120.089 119.950 -0.318 0.000 2.750 309 F HA 0.487 5.016 4.527 0.003 0.000 0.297 309 F C 1.147 176.841 175.800 -0.176 0.000 1.138 309 F CA -0.242 57.600 58.000 -0.263 0.000 1.346 309 F CB -0.731 38.054 39.000 -0.357 0.000 0.965 309 F HN 0.041 nan 8.300 nan 0.000 0.514 310 A N 0.903 123.698 122.820 -0.041 0.000 2.531 310 A HA 0.314 4.636 4.320 0.003 0.000 0.236 310 A C -1.974 175.612 177.584 0.003 0.000 1.062 310 A CA -0.984 51.051 52.037 -0.004 0.000 0.760 310 A CB -0.425 18.559 19.000 -0.026 0.000 0.995 310 A HN 0.099 nan 8.150 nan 0.000 0.501 311 P HA 0.244 nan 4.420 nan 0.000 0.265 311 P C 0.615 177.924 177.300 0.015 0.000 1.193 311 P CA 0.631 63.749 63.100 0.031 0.000 0.765 311 P CB 0.677 32.402 31.700 0.042 0.000 0.823 312 G N 0.000 108.810 108.800 0.016 0.000 5.446 312 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 312 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 312 G CA 0.000 45.104 45.100 0.007 0.000 0.502 312 G HN 0.000 nan 8.290 nan 0.000 0.925