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 1gia_1_A DATA FIRST_RESID 34 DATA SEQUENCE VKLLLLGAGE SGKSTIVKQM KIIHEAGYSE EECKQYKAVV YSNTIQSIIA DATA SEQUENCE IIRAMGRLKI DFGDAARADD ARQLFVLAGA AEEGFMTAEL AGVIKRLWKD DATA SEQUENCE SGVQACFNRS REYQLNDSAA YYLNDLDRIA QPNYIPTQQD VLRTRVKTTG DATA SEQUENCE IVETHFTFKD LHFKMFDVGG QRSERKKWIH CFEGVTAIIF CVALSDYDLV DATA SEQUENCE LAEDEEMNRM HESMKLFDSI CNNKWFTDTS IILFLNKKDL FEEKIKKSPL DATA SEQUENCE TICYPEYAGS NTYEEAAAYI QCQFEDLNKR KDTKEIYTHF TCATDTKNVQ DATA SEQUENCE FVFDAVTDVI 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 34 V HA 0.000 nan 4.120 nan 0.000 0.244 34 V C 0.000 175.976 176.094 -0.197 0.000 1.182 34 V CA 0.000 62.074 62.300 -0.377 0.000 1.235 34 V CB 0.000 31.344 31.823 -0.799 0.000 1.184 35 K N 5.417 125.792 120.400 -0.042 0.000 2.293 35 K HA 0.800 5.121 4.320 0.002 0.000 0.267 35 K C -1.380 175.308 176.600 0.146 0.000 1.010 35 K CA -0.599 55.752 56.287 0.107 0.000 0.875 35 K CB 1.205 33.777 32.500 0.120 0.000 1.106 35 K HN 0.690 nan 8.250 nan 0.000 0.450 36 L N 5.153 126.520 121.223 0.239 0.000 2.322 36 L HA 0.485 4.826 4.340 0.002 0.000 0.281 36 L C -0.945 176.070 176.870 0.242 0.000 1.014 36 L CA -1.347 53.620 54.840 0.211 0.000 0.815 36 L CB 1.540 43.752 42.059 0.254 0.000 1.247 36 L HN 0.548 nan 8.230 nan 0.000 0.421 37 L N 4.560 125.855 121.223 0.120 0.000 2.333 37 L HA 0.529 4.871 4.340 0.002 0.000 0.280 37 L C -0.952 175.897 176.870 -0.036 0.000 1.004 37 L CA -0.172 54.718 54.840 0.083 0.000 0.820 37 L CB 1.589 43.660 42.059 0.020 0.000 1.247 37 L HN 0.414 nan 8.230 nan 0.000 0.416 38 L N 6.488 127.677 121.223 -0.057 0.000 2.257 38 L HA 0.517 4.859 4.340 0.002 0.000 0.290 38 L C -0.529 176.162 176.870 -0.298 0.000 1.044 38 L CA -0.147 54.602 54.840 -0.153 0.000 0.810 38 L CB 0.945 42.943 42.059 -0.102 0.000 1.193 38 L HN 0.550 nan 8.230 nan 0.000 0.425 39 L N 2.597 123.573 121.223 -0.412 0.000 2.301 39 L HA 0.998 5.339 4.340 0.002 0.000 0.264 39 L C 0.208 176.561 176.870 -0.863 0.000 1.016 39 L CA -0.794 53.633 54.840 -0.688 0.000 0.821 39 L CB 2.236 43.915 42.059 -0.634 0.000 1.346 39 L HN 0.707 nan 8.230 nan 0.000 0.429 40 G N -0.026 108.329 108.800 -0.740 0.000 2.345 40 G HA2 0.404 4.366 3.960 0.002 0.000 0.310 40 G HA3 0.404 4.366 3.960 0.002 0.000 0.310 40 G C -1.313 173.598 174.900 0.018 0.000 1.476 40 G CA -0.267 44.440 45.100 -0.656 0.000 0.978 40 G HN 0.822 nan 8.290 nan 0.000 0.656 41 A N -0.416 122.474 122.820 0.118 0.000 2.346 41 A HA 0.758 5.079 4.320 0.002 0.000 0.255 41 A C 1.418 179.079 177.584 0.129 0.000 1.113 41 A CA 0.818 52.971 52.037 0.192 0.000 0.798 41 A CB -0.186 18.926 19.000 0.187 0.000 1.073 41 A HN 2.393 nan 8.150 nan 0.000 0.502 42 G N -1.395 107.479 108.800 0.123 0.000 2.432 42 G HA2 0.407 4.368 3.960 0.002 0.000 0.239 42 G HA3 0.407 4.368 3.960 0.002 0.000 0.239 42 G C 0.166 175.106 174.900 0.066 0.000 1.291 42 G CA 0.567 45.723 45.100 0.094 0.000 0.863 42 G HN 0.948 nan 8.290 nan 0.000 0.560 43 E N -0.148 120.084 120.200 0.053 0.000 2.971 43 E HA -0.296 4.055 4.350 0.002 0.000 0.278 43 E C 1.780 178.396 176.600 0.027 0.000 1.009 43 E CA 0.742 57.164 56.400 0.037 0.000 0.862 43 E CB -1.405 28.317 29.700 0.037 0.000 1.436 43 E HN 0.682 nan 8.360 nan 0.000 0.434 44 S N -1.364 114.348 115.700 0.020 0.000 2.489 44 S HA 0.180 4.651 4.470 0.002 0.000 0.228 44 S C 1.615 176.214 174.600 -0.001 0.000 0.995 44 S CA 0.722 58.925 58.200 0.004 0.000 0.934 44 S CB 0.868 64.053 63.200 -0.024 0.000 0.771 44 S HN 0.877 nan 8.310 nan 0.000 0.522 45 G N 1.061 109.860 108.800 -0.002 0.000 2.183 45 G HA2 -0.189 3.773 3.960 0.002 0.000 0.168 45 G HA3 -0.189 3.773 3.960 0.002 0.000 0.168 45 G C 0.692 175.592 174.900 -0.001 0.000 1.008 45 G CA 0.123 45.223 45.100 0.000 0.000 0.677 45 G HN 0.439 nan 8.290 nan 0.000 0.498 46 K N 0.762 121.151 120.400 -0.018 0.000 2.009 46 K HA -0.049 4.272 4.320 0.002 0.000 0.210 46 K C 2.531 179.120 176.600 -0.017 0.000 1.049 46 K CA 1.781 58.048 56.287 -0.032 0.000 0.929 46 K CB -0.274 32.190 32.500 -0.061 0.000 0.714 46 K HN 0.278 nan 8.250 nan 0.000 0.440 47 S N 0.473 116.169 115.700 -0.007 0.000 2.447 47 S HA -0.087 4.385 4.470 0.002 0.000 0.233 47 S C 1.879 176.468 174.600 -0.018 0.000 1.006 47 S CA 1.397 59.597 58.200 -0.001 0.000 0.957 47 S CB -0.224 62.986 63.200 0.018 0.000 0.773 47 S HN 0.347 nan 8.310 nan 0.000 0.507 48 T N 2.533 117.069 114.554 -0.030 0.000 2.857 48 T HA 0.082 4.433 4.350 0.002 0.000 0.266 48 T C 1.670 176.332 174.700 -0.062 0.000 1.048 48 T CA 0.648 62.714 62.100 -0.056 0.000 1.139 48 T CB -0.162 68.669 68.868 -0.061 0.000 0.874 48 T HN 0.264 nan 8.240 nan 0.000 0.455 49 I N 1.312 121.860 120.570 -0.037 0.000 2.286 49 I HA -0.086 4.085 4.170 0.002 0.000 0.248 49 I C 2.494 178.543 176.117 -0.113 0.000 1.115 49 I CA 0.915 62.187 61.300 -0.047 0.000 1.392 49 I CB -1.316 36.705 38.000 0.035 0.000 1.065 49 I HN 0.128 nan 8.210 nan 0.000 0.418 50 V N 1.258 121.127 119.914 -0.075 0.000 2.343 50 V HA -0.272 3.849 4.120 0.002 0.000 0.247 50 V C 2.490 178.525 176.094 -0.099 0.000 1.051 50 V CA 1.705 63.957 62.300 -0.079 0.000 1.036 50 V CB -0.706 31.102 31.823 -0.024 0.000 0.654 50 V HN 0.408 nan 8.190 nan 0.000 0.451 51 K N -0.551 119.819 120.400 -0.050 0.000 2.148 51 K HA -0.166 4.156 4.320 0.002 0.000 0.204 51 K C 2.274 178.831 176.600 -0.071 0.000 1.050 51 K CA 1.046 57.346 56.287 0.022 0.000 0.942 51 K CB -0.197 32.305 32.500 0.003 0.000 0.724 51 K HN 0.440 nan 8.250 nan 0.000 0.446 52 Q N 0.093 119.791 119.800 -0.169 0.000 2.124 52 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 52 Q C 2.088 177.816 176.000 -0.453 0.000 0.977 52 Q CA 1.031 56.675 55.803 -0.264 0.000 0.850 52 Q CB -0.079 28.507 28.738 -0.254 0.000 0.901 52 Q HN 0.350 nan 8.270 nan 0.000 0.429 53 M N 0.508 119.775 119.600 -0.555 0.000 2.149 53 M HA -0.164 4.318 4.480 0.002 0.000 0.261 53 M C 2.068 177.961 176.300 -0.679 0.000 1.064 53 M CA 1.391 56.169 55.300 -0.870 0.000 1.102 53 M CB -0.858 31.088 32.600 -1.089 0.000 1.369 53 M HN 0.096 nan 8.290 nan 0.000 0.408 54 K N 0.732 120.864 120.400 -0.448 0.000 2.057 54 K HA -0.041 4.280 4.320 0.002 0.000 0.206 54 K C 1.860 178.239 176.600 -0.369 0.000 1.050 54 K CA 1.013 57.067 56.287 -0.388 0.000 0.935 54 K CB -0.023 32.201 32.500 -0.461 0.000 0.715 54 K HN 0.240 nan 8.250 nan 0.000 0.439 55 I N 0.654 121.033 120.570 -0.319 0.000 2.202 55 I HA -0.251 3.920 4.170 0.002 0.000 0.242 55 I C 2.155 178.088 176.117 -0.306 0.000 1.091 55 I CA 1.193 62.348 61.300 -0.241 0.000 1.368 55 I CB -0.162 37.746 38.000 -0.154 0.000 1.058 55 I HN 0.190 nan 8.210 nan 0.000 0.410 56 I N -0.133 120.155 120.570 -0.470 0.000 2.235 56 I HA -0.238 3.933 4.170 0.002 0.000 0.241 56 I C 2.158 177.904 176.117 -0.619 0.000 1.085 56 I CA 1.497 62.432 61.300 -0.609 0.000 1.378 56 I CB -0.438 37.026 38.000 -0.893 0.000 1.076 56 I HN 0.219 nan 8.210 nan 0.000 0.415 57 H N -0.267 118.555 119.070 -0.413 0.000 2.551 57 H HA 0.134 4.691 4.556 0.002 0.000 0.266 57 H C 0.885 176.126 175.328 -0.145 0.000 0.964 57 H CA 0.094 55.971 56.048 -0.285 0.000 1.180 57 H CB 0.408 29.946 29.762 -0.373 0.000 1.408 57 H HN 0.267 nan 8.280 nan 0.000 0.563 58 E N 0.158 120.289 120.200 -0.116 0.000 3.055 58 E HA 0.487 4.838 4.350 0.002 0.000 0.224 58 E C 0.437 176.973 176.600 -0.107 0.000 0.662 58 E CA -0.362 55.988 56.400 -0.082 0.000 1.557 58 E CB 0.167 29.794 29.700 -0.122 0.000 1.888 58 E HN 0.092 nan 8.360 nan 0.000 0.399 59 A N -0.088 122.664 122.820 -0.115 0.000 2.535 59 A HA 0.530 4.851 4.320 0.002 0.000 0.273 59 A C 0.736 178.251 177.584 -0.115 0.000 1.267 59 A CA 0.701 52.680 52.037 -0.097 0.000 0.940 59 A CB -0.272 18.691 19.000 -0.063 0.000 1.101 59 A HN 0.632 nan 8.150 nan 0.000 0.521 60 G N -0.937 107.755 108.800 -0.180 0.000 2.698 60 G HA2 -0.152 3.809 3.960 0.002 0.000 0.225 60 G HA3 -0.152 3.809 3.960 0.002 0.000 0.225 60 G C -0.600 174.160 174.900 -0.233 0.000 1.345 60 G CA -0.509 44.489 45.100 -0.168 0.000 0.871 60 G HN 0.438 nan 8.290 nan 0.000 0.540 61 Y N 1.423 121.675 120.300 -0.079 0.000 2.316 61 Y HA 0.514 5.065 4.550 0.003 0.000 0.331 61 Y C 1.508 177.383 175.900 -0.042 0.000 1.083 61 Y CA 0.255 58.324 58.100 -0.052 0.000 1.206 61 Y CB 1.376 39.802 38.460 -0.057 0.000 1.195 61 Y HN 0.933 nan 8.280 nan 0.000 0.497 62 S N 1.141 116.885 115.700 0.075 0.000 2.617 62 S HA 0.045 4.516 4.470 0.002 0.000 0.259 62 S C 1.296 175.924 174.600 0.046 0.000 1.301 62 S CA -0.287 57.935 58.200 0.037 0.000 0.984 62 S CB 0.894 64.101 63.200 0.012 0.000 0.954 62 S HN 0.872 nan 8.310 nan 0.000 0.572 63 E N 0.453 120.660 120.200 0.011 0.000 2.085 63 E HA -0.223 4.128 4.350 0.002 0.000 0.194 63 E C 1.611 178.203 176.600 -0.012 0.000 0.994 63 E CA 1.627 58.021 56.400 -0.011 0.000 0.801 63 E CB -0.225 29.462 29.700 -0.021 0.000 0.743 63 E HN 0.775 nan 8.360 nan 0.000 0.453 64 E N 0.689 120.888 120.200 -0.002 0.000 2.077 64 E HA -0.170 4.181 4.350 0.002 0.000 0.193 64 E C 1.906 178.513 176.600 0.011 0.000 0.989 64 E CA 1.344 57.740 56.400 -0.008 0.000 0.800 64 E CB -0.052 29.643 29.700 -0.007 0.000 0.746 64 E HN 0.351 nan 8.360 nan 0.000 0.452 65 E N -0.318 119.922 120.200 0.066 0.000 2.072 65 E HA -0.161 4.190 4.350 0.002 0.000 0.191 65 E C 2.029 178.743 176.600 0.191 0.000 0.985 65 E CA 1.176 57.670 56.400 0.156 0.000 0.801 65 E CB -0.145 29.736 29.700 0.301 0.000 0.750 65 E HN 0.269 nan 8.360 nan 0.000 0.452 66 C N 0.970 120.344 119.300 0.123 0.000 2.429 66 C HA -0.092 4.369 4.460 0.002 0.000 0.277 66 C C 2.348 177.322 174.990 -0.028 0.000 1.262 66 C CA 0.598 59.642 59.018 0.043 0.000 1.733 66 C CB -0.579 27.131 27.740 -0.051 0.000 2.010 66 C HN 0.375 nan 8.230 nan 0.000 0.483 67 K N 0.202 120.557 120.400 -0.075 0.000 2.211 67 K HA -0.167 4.154 4.320 0.002 0.000 0.204 67 K C 2.200 178.718 176.600 -0.138 0.000 1.047 67 K CA 0.998 57.205 56.287 -0.133 0.000 0.935 67 K CB -0.142 32.289 32.500 -0.115 0.000 0.728 67 K HN 0.479 nan 8.250 nan 0.000 0.452 68 Q N -0.451 119.278 119.800 -0.118 0.000 2.167 68 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 68 Q C 1.500 177.316 176.000 -0.306 0.000 0.970 68 Q CA 1.479 57.153 55.803 -0.215 0.000 0.855 68 Q CB -0.097 28.485 28.738 -0.261 0.000 0.911 68 Q HN 0.472 nan 8.270 nan 0.000 0.438 69 Y N 0.474 120.674 120.300 -0.167 0.000 2.546 69 Y HA -0.015 4.536 4.550 0.002 0.000 0.287 69 Y C 2.225 177.985 175.900 -0.233 0.000 1.158 69 Y CA 0.507 58.496 58.100 -0.185 0.000 1.307 69 Y CB 0.078 38.414 38.460 -0.206 0.000 1.036 69 Y HN 0.029 nan 8.280 nan 0.000 0.532 70 K N 0.619 120.915 120.400 -0.174 0.000 2.063 70 K HA -0.229 4.093 4.320 0.002 0.000 0.208 70 K C 2.231 178.555 176.600 -0.460 0.000 1.048 70 K CA 1.388 57.463 56.287 -0.353 0.000 0.928 70 K CB -0.208 32.068 32.500 -0.372 0.000 0.713 70 K HN 0.275 nan 8.250 nan 0.000 0.442 71 A N 0.249 122.902 122.820 -0.279 0.000 2.014 71 A HA -0.052 4.269 4.320 0.002 0.000 0.218 71 A C 2.115 179.634 177.584 -0.108 0.000 1.163 71 A CA 1.269 53.204 52.037 -0.170 0.000 0.652 71 A CB -0.280 18.656 19.000 -0.108 0.000 0.808 71 A HN 0.171 nan 8.150 nan 0.000 0.449 72 V N -0.538 119.311 119.914 -0.109 0.000 2.379 72 V HA -0.191 3.931 4.120 0.002 0.000 0.245 72 V C 2.520 178.556 176.094 -0.097 0.000 1.044 72 V CA 1.766 64.038 62.300 -0.048 0.000 1.036 72 V CB -0.870 30.975 31.823 0.036 0.000 0.664 72 V HN 0.345 nan 8.190 nan 0.000 0.453 73 V N -0.751 119.048 119.914 -0.192 0.000 2.255 73 V HA -0.279 3.842 4.120 0.002 0.000 0.247 73 V C 2.364 178.281 176.094 -0.296 0.000 1.051 73 V CA 2.177 64.226 62.300 -0.418 0.000 1.018 73 V CB -0.811 30.789 31.823 -0.371 0.000 0.641 73 V HN 0.469 nan 8.190 nan 0.000 0.445 74 Y N 0.229 120.409 120.300 -0.200 0.000 2.181 74 Y HA -0.169 4.382 4.550 0.002 0.000 0.288 74 Y C 2.966 178.785 175.900 -0.134 0.000 1.146 74 Y CA 1.240 59.241 58.100 -0.165 0.000 1.164 74 Y CB -1.282 37.119 38.460 -0.098 0.000 0.982 74 Y HN 0.273 nan 8.280 nan 0.000 0.515 75 S N -0.017 115.723 115.700 0.067 0.000 2.368 75 S HA -0.190 4.281 4.470 0.002 0.000 0.224 75 S C 1.851 176.455 174.600 0.006 0.000 1.029 75 S CA 1.554 59.773 58.200 0.032 0.000 0.988 75 S CB -0.490 62.725 63.200 0.025 0.000 0.838 75 S HN 0.611 nan 8.310 nan 0.000 0.462 76 N N -0.265 118.420 118.700 -0.026 0.000 2.120 76 N HA -0.090 4.651 4.740 0.002 0.000 0.188 76 N C 1.636 177.149 175.510 0.005 0.000 1.024 76 N CA 1.728 54.782 53.050 0.007 0.000 0.852 76 N CB -0.237 38.265 38.487 0.025 0.000 1.003 76 N HN 0.404 nan 8.380 nan 0.000 0.424 77 T N 1.175 115.682 114.554 -0.079 0.000 2.737 77 T HA -0.070 4.282 4.350 0.002 0.000 0.265 77 T C 1.897 176.560 174.700 -0.063 0.000 1.038 77 T CA 0.732 62.789 62.100 -0.071 0.000 1.144 77 T CB -0.146 68.647 68.868 -0.124 0.000 0.866 77 T HN 0.072 nan 8.240 nan 0.000 0.434 78 I N 1.270 121.806 120.570 -0.057 0.000 2.226 78 I HA -0.113 4.058 4.170 0.002 0.000 0.245 78 I C 2.580 178.674 176.117 -0.038 0.000 1.100 78 I CA 1.249 62.508 61.300 -0.068 0.000 1.374 78 I CB -0.541 37.421 38.000 -0.062 0.000 1.057 78 I HN 0.117 nan 8.210 nan 0.000 0.413 79 Q N -0.172 119.629 119.800 0.002 0.000 2.124 79 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 79 Q C 2.444 178.478 176.000 0.056 0.000 0.977 79 Q CA 1.578 57.402 55.803 0.036 0.000 0.850 79 Q CB -0.472 28.299 28.738 0.055 0.000 0.901 79 Q HN 0.465 nan 8.270 nan 0.000 0.429 80 S N 0.967 116.698 115.700 0.051 0.000 2.355 80 S HA -0.122 4.349 4.470 0.002 0.000 0.222 80 S C 1.921 176.568 174.600 0.079 0.000 1.031 80 S CA 0.916 59.164 58.200 0.079 0.000 0.993 80 S CB -0.230 62.998 63.200 0.048 0.000 0.859 80 S HN 0.273 nan 8.310 nan 0.000 0.453 81 I N 1.900 122.477 120.570 0.011 0.000 2.286 81 I HA -0.077 4.094 4.170 0.002 0.000 0.248 81 I C 1.803 177.948 176.117 0.046 0.000 1.115 81 I CA 1.115 62.433 61.300 0.030 0.000 1.392 81 I CB -0.263 37.719 38.000 -0.030 0.000 1.065 81 I HN 0.248 nan 8.210 nan 0.000 0.418 82 I N 0.231 120.804 120.570 0.004 0.000 2.315 82 I HA -0.259 3.913 4.170 0.002 0.000 0.248 82 I C 2.551 178.726 176.117 0.097 0.000 1.117 82 I CA 1.178 62.492 61.300 0.024 0.000 1.404 82 I CB -0.626 37.377 38.000 0.004 0.000 1.071 82 I HN 0.267 nan 8.210 nan 0.000 0.419 83 A N 1.077 123.964 122.820 0.110 0.000 1.933 83 A HA -0.164 4.157 4.320 0.002 0.000 0.218 83 A C 2.265 179.883 177.584 0.056 0.000 1.175 83 A CA 1.439 53.551 52.037 0.126 0.000 0.628 83 A CB -0.712 18.413 19.000 0.209 0.000 0.814 83 A HN 0.377 nan 8.150 nan 0.000 0.444 84 I N -0.572 120.077 120.570 0.130 0.000 2.202 84 I HA -0.229 3.942 4.170 0.002 0.000 0.242 84 I C 2.248 178.360 176.117 -0.010 0.000 1.091 84 I CA 1.295 62.651 61.300 0.093 0.000 1.368 84 I CB -0.329 37.845 38.000 0.289 0.000 1.058 84 I HN 0.259 nan 8.210 nan 0.000 0.410 85 I N 0.370 120.983 120.570 0.072 0.000 2.361 85 I HA -0.292 3.879 4.170 0.002 0.000 0.251 85 I C 2.779 178.921 176.117 0.041 0.000 1.133 85 I CA 1.201 62.556 61.300 0.092 0.000 1.413 85 I CB -0.385 37.742 38.000 0.212 0.000 1.073 85 I HN 0.198 nan 8.210 nan 0.000 0.424 86 R N 1.173 121.693 120.500 0.033 0.000 2.075 86 R HA -0.152 4.189 4.340 0.002 0.000 0.232 86 R C 2.337 178.569 176.300 -0.113 0.000 1.126 86 R CA 1.536 57.636 56.100 -0.000 0.000 0.963 86 R CB -0.202 30.113 30.300 0.026 0.000 0.858 86 R HN 0.345 nan 8.270 nan 0.000 0.435 87 A N 0.810 123.469 122.820 -0.268 0.000 1.969 87 A HA -0.129 4.193 4.320 0.002 0.000 0.218 87 A C 2.174 179.600 177.584 -0.262 0.000 1.169 87 A CA 1.228 53.014 52.037 -0.418 0.000 0.635 87 A CB -0.368 17.952 19.000 -1.133 0.000 0.810 87 A HN 0.341 nan 8.150 nan 0.000 0.445 88 M N -0.501 118.970 119.600 -0.216 0.000 2.149 88 M HA -0.139 4.342 4.480 0.002 0.000 0.261 88 M C 2.239 178.450 176.300 -0.149 0.000 1.064 88 M CA 1.443 56.630 55.300 -0.188 0.000 1.102 88 M CB -0.481 31.958 32.600 -0.268 0.000 1.369 88 M HN 0.528 nan 8.290 nan 0.000 0.408 89 G N 0.113 108.843 108.800 -0.116 0.000 2.404 89 G HA2 -0.180 3.781 3.960 0.002 0.000 0.215 89 G HA3 -0.180 3.781 3.960 0.002 0.000 0.215 89 G C 1.603 176.465 174.900 -0.063 0.000 1.174 89 G CA 0.492 45.547 45.100 -0.075 0.000 0.780 89 G HN 0.390 nan 8.290 nan 0.000 0.537 90 R N -0.150 120.309 120.500 -0.068 0.000 2.092 90 R HA 0.122 4.464 4.340 0.002 0.000 0.231 90 R C 2.254 178.530 176.300 -0.040 0.000 1.119 90 R CA 0.730 56.801 56.100 -0.048 0.000 0.970 90 R CB -0.344 29.929 30.300 -0.045 0.000 0.864 90 R HN 0.329 nan 8.270 nan 0.000 0.440 91 L N 0.848 122.039 121.223 -0.054 0.000 2.592 91 L HA 0.106 4.448 4.340 0.002 0.000 0.227 91 L C -0.148 176.699 176.870 -0.038 0.000 1.127 91 L CA -0.080 54.740 54.840 -0.034 0.000 0.884 91 L CB 0.028 42.072 42.059 -0.026 0.000 1.065 91 L HN 0.038 nan 8.230 nan 0.000 0.457 92 K N 1.271 121.640 120.400 -0.052 0.000 3.619 92 K HA -0.140 4.182 4.320 0.002 0.000 0.275 92 K C -0.618 175.944 176.600 -0.063 0.000 0.993 92 K CA 0.820 57.076 56.287 -0.052 0.000 0.787 92 K CB -1.988 30.493 32.500 -0.031 0.000 1.431 92 K HN 0.329 nan 8.250 nan 0.000 0.451 93 I N 1.137 121.647 120.570 -0.100 0.000 2.378 93 I HA 0.208 4.379 4.170 0.002 0.000 0.291 93 I C 0.772 176.776 176.117 -0.188 0.000 0.992 93 I CA -0.664 60.567 61.300 -0.114 0.000 1.154 93 I CB 1.507 39.441 38.000 -0.110 0.000 1.315 93 I HN 0.038 nan 8.210 nan 0.000 0.448 94 D N 4.918 125.235 120.400 -0.140 0.000 2.294 94 D HA 0.316 4.957 4.640 0.002 0.000 0.250 94 D C -0.441 175.759 176.300 -0.167 0.000 1.058 94 D CA -0.184 53.731 54.000 -0.143 0.000 0.950 94 D CB 1.418 42.206 40.800 -0.020 0.000 1.158 94 D HN 0.077 nan 8.370 nan 0.000 0.453 95 F N 0.078 120.039 119.950 0.018 0.000 2.450 95 F HA 0.199 4.727 4.527 0.002 0.000 0.339 95 F C 1.849 177.655 175.800 0.010 0.000 1.146 95 F CA -0.203 57.808 58.000 0.017 0.000 1.267 95 F CB 0.664 39.676 39.000 0.020 0.000 1.178 95 F HN 0.398 nan 8.300 nan 0.000 0.585 96 G N 0.035 108.955 108.800 0.201 0.000 2.422 96 G HA2 -0.125 3.837 3.960 0.002 0.000 0.218 96 G HA3 -0.125 3.837 3.960 0.002 0.000 0.218 96 G C -0.109 174.850 174.900 0.098 0.000 1.140 96 G CA 0.572 45.736 45.100 0.107 0.000 0.775 96 G HN 0.534 nan 8.290 nan 0.000 0.545 97 D N -0.926 119.545 120.400 0.119 0.000 2.593 97 D HA 0.539 5.180 4.640 0.002 0.000 0.251 97 D C 1.187 177.519 176.300 0.054 0.000 1.140 97 D CA -0.110 53.926 54.000 0.060 0.000 0.855 97 D CB 1.809 42.621 40.800 0.019 0.000 1.267 97 D HN -0.023 nan 8.370 nan 0.000 0.532 98 A N 3.484 126.331 122.820 0.046 0.000 1.978 98 A HA -0.115 4.206 4.320 0.002 0.000 0.220 98 A C 2.016 179.571 177.584 -0.048 0.000 1.170 98 A CA 2.065 54.122 52.037 0.033 0.000 0.636 98 A CB -0.462 18.558 19.000 0.034 0.000 0.810 98 A HN 0.645 nan 8.150 nan 0.000 0.448 99 A N -0.475 122.308 122.820 -0.061 0.000 2.076 99 A HA -0.168 4.153 4.320 0.002 0.000 0.220 99 A C 2.046 179.522 177.584 -0.179 0.000 1.160 99 A CA 1.342 53.325 52.037 -0.091 0.000 0.653 99 A CB -0.451 18.511 19.000 -0.064 0.000 0.801 99 A HN 0.417 nan 8.150 nan 0.000 0.455 100 R N -0.243 120.087 120.500 -0.282 0.000 2.200 100 R HA -0.082 4.259 4.340 0.002 0.000 0.234 100 R C 2.209 178.055 176.300 -0.757 0.000 1.127 100 R CA 1.159 56.937 56.100 -0.536 0.000 0.989 100 R CB -1.091 28.765 30.300 -0.739 0.000 0.869 100 R HN 0.564 nan 8.270 nan 0.000 0.459 101 A N 1.511 123.996 122.820 -0.559 0.000 1.972 101 A HA -0.160 4.161 4.320 0.002 0.000 0.219 101 A C 1.563 179.052 177.584 -0.159 0.000 1.169 101 A CA 1.613 53.463 52.037 -0.311 0.000 0.635 101 A CB -0.171 18.790 19.000 -0.065 0.000 0.810 101 A HN 0.186 nan 8.150 nan 0.000 0.446 102 D N -0.008 120.309 120.400 -0.139 0.000 2.194 102 D HA -0.089 4.552 4.640 0.002 0.000 0.204 102 D C 1.016 177.271 176.300 -0.075 0.000 0.964 102 D CA 1.056 55.011 54.000 -0.075 0.000 0.846 102 D CB -0.346 40.418 40.800 -0.060 0.000 0.962 102 D HN 0.344 nan 8.370 nan 0.000 0.490 103 D N 1.095 121.418 120.400 -0.129 0.000 2.117 103 D HA -0.062 4.579 4.640 0.002 0.000 0.198 103 D C 2.111 178.364 176.300 -0.078 0.000 0.982 103 D CA 0.989 54.925 54.000 -0.107 0.000 0.828 103 D CB -0.216 40.503 40.800 -0.135 0.000 0.967 103 D HN 0.091 nan 8.370 nan 0.000 0.464 104 A N 1.039 123.798 122.820 -0.102 0.000 1.940 104 A HA -0.217 4.105 4.320 0.002 0.000 0.219 104 A C 2.175 179.863 177.584 0.173 0.000 1.176 104 A CA 1.546 53.610 52.037 0.044 0.000 0.631 104 A CB -0.485 18.592 19.000 0.128 0.000 0.814 104 A HN 0.120 nan 8.150 nan 0.000 0.446 105 R N -0.948 119.623 120.500 0.118 0.000 2.070 105 R HA -0.158 4.183 4.340 0.002 0.000 0.233 105 R C 2.193 178.576 176.300 0.138 0.000 1.137 105 R CA 1.630 57.822 56.100 0.153 0.000 0.945 105 R CB -0.322 30.019 30.300 0.067 0.000 0.845 105 R HN 0.479 nan 8.270 nan 0.000 0.430 106 Q N 0.782 120.613 119.800 0.052 0.000 2.181 106 Q HA -0.180 4.162 4.340 0.002 0.000 0.205 106 Q C 2.134 178.136 176.000 0.004 0.000 0.980 106 Q CA 1.033 56.849 55.803 0.022 0.000 0.862 106 Q CB -0.437 28.292 28.738 -0.014 0.000 0.905 106 Q HN 0.288 nan 8.270 nan 0.000 0.429 107 L N 0.003 121.204 121.223 -0.037 0.000 1.990 107 L HA -0.187 4.154 4.340 0.002 0.000 0.213 107 L C 2.020 178.778 176.870 -0.187 0.000 1.072 107 L CA 1.825 56.568 54.840 -0.161 0.000 0.755 107 L CB -0.851 41.034 42.059 -0.291 0.000 0.889 107 L HN 0.035 nan 8.230 nan 0.000 0.432 108 F N -1.189 118.763 119.950 0.004 0.000 2.134 108 F HA -0.158 4.371 4.527 0.002 0.000 0.299 108 F C 2.439 178.239 175.800 0.000 0.000 1.097 108 F CA 1.585 59.590 58.000 0.007 0.000 1.264 108 F CB -1.037 37.971 39.000 0.013 0.000 1.001 108 F HN -0.110 nan 8.300 nan 0.000 0.479 109 V N 0.268 120.283 119.914 0.168 0.000 2.392 109 V HA -0.280 3.842 4.120 0.002 0.000 0.249 109 V C 2.091 178.210 176.094 0.041 0.000 1.059 109 V CA 1.743 64.095 62.300 0.087 0.000 1.051 109 V CB -0.607 31.250 31.823 0.056 0.000 0.658 109 V HN 0.330 nan 8.190 nan 0.000 0.455 110 L N -0.493 120.737 121.223 0.012 0.000 2.529 110 L HA 0.212 4.553 4.340 0.002 0.000 0.223 110 L C 2.531 179.385 176.870 -0.028 0.000 1.113 110 L CA 0.668 55.498 54.840 -0.017 0.000 0.861 110 L CB -0.629 41.407 42.059 -0.038 0.000 1.012 110 L HN 0.263 nan 8.230 nan 0.000 0.461 111 A N 1.047 123.846 122.820 -0.034 0.000 1.986 111 A HA -0.198 4.124 4.320 0.002 0.000 0.220 111 A C 2.406 179.989 177.584 -0.002 0.000 1.171 111 A CA 1.882 53.892 52.037 -0.044 0.000 0.640 111 A CB -1.183 17.779 19.000 -0.063 0.000 0.811 111 A HN 0.439 nan 8.150 nan 0.000 0.451 112 G N -0.528 108.286 108.800 0.022 0.000 2.469 112 G HA2 -0.075 3.887 3.960 0.002 0.000 0.220 112 G HA3 -0.075 3.887 3.960 0.002 0.000 0.220 112 G C 1.721 176.651 174.900 0.050 0.000 1.136 112 G CA 1.552 46.674 45.100 0.037 0.000 0.759 112 G HN 0.861 nan 8.290 nan 0.000 0.562 113 A N 1.260 124.104 122.820 0.040 0.000 1.877 113 A HA 0.235 4.556 4.320 0.002 0.000 0.216 113 A C 2.873 180.554 177.584 0.161 0.000 1.186 113 A CA 2.383 54.473 52.037 0.089 0.000 0.620 113 A CB -0.951 18.074 19.000 0.042 0.000 0.822 113 A HN 0.892 nan 8.150 nan 0.000 0.443 114 A N 0.003 122.858 122.820 0.058 0.000 1.917 114 A HA -0.246 4.075 4.320 0.002 0.000 0.219 114 A C 1.866 179.532 177.584 0.138 0.000 1.182 114 A CA 1.859 53.917 52.037 0.035 0.000 0.633 114 A CB -0.706 18.254 19.000 -0.067 0.000 0.819 114 A HN 0.671 nan 8.150 nan 0.000 0.448 115 E N -0.233 120.027 120.200 0.100 0.000 2.130 115 E HA -0.191 4.160 4.350 0.002 0.000 0.196 115 E C 1.271 177.941 176.600 0.117 0.000 0.998 115 E CA 1.194 57.650 56.400 0.093 0.000 0.806 115 E CB -0.143 29.600 29.700 0.071 0.000 0.738 115 E HN 0.547 nan 8.360 nan 0.000 0.459 116 E N -0.498 119.812 120.200 0.183 0.000 2.494 116 E HA 0.029 4.381 4.350 0.002 0.000 0.193 116 E C 1.002 177.706 176.600 0.174 0.000 1.074 116 E CA 0.595 57.144 56.400 0.249 0.000 0.867 116 E CB 0.573 30.499 29.700 0.376 0.000 0.924 116 E HN 0.410 nan 8.360 nan 0.000 0.502 117 G N 0.898 109.762 108.800 0.108 0.000 2.132 117 G HA2 -0.263 3.698 3.960 0.002 0.000 0.234 117 G HA3 -0.263 3.698 3.960 0.002 0.000 0.234 117 G C -0.143 174.654 174.900 -0.172 0.000 0.989 117 G CA -0.179 44.888 45.100 -0.054 0.000 0.676 117 G HN 0.184 nan 8.290 nan 0.000 0.522 118 F N -0.764 119.311 119.950 0.207 0.000 2.508 118 F HA 0.855 5.383 4.527 0.002 0.000 0.325 118 F C 0.291 176.004 175.800 -0.146 0.000 1.090 118 F CA -1.245 56.807 58.000 0.087 0.000 0.945 118 F CB 2.197 41.215 39.000 0.031 0.000 1.156 118 F HN 0.046 nan 8.300 nan 0.000 0.463 119 M N 3.316 122.863 119.600 -0.088 0.000 2.165 119 M HA 0.368 4.849 4.480 0.002 0.000 0.283 119 M C -0.676 175.548 176.300 -0.126 0.000 0.978 119 M CA -0.461 54.631 55.300 -0.346 0.000 0.948 119 M CB 1.360 33.439 32.600 -0.867 0.000 1.599 119 M HN 0.617 nan 8.290 nan 0.000 0.450 120 T N 2.034 116.531 114.554 -0.094 0.000 2.922 120 T HA 0.741 5.092 4.350 0.002 0.000 0.285 120 T C 1.114 175.771 174.700 -0.072 0.000 1.005 120 T CA -0.259 61.811 62.100 -0.051 0.000 1.061 120 T CB 1.457 70.303 68.868 -0.038 0.000 1.007 120 T HN 0.802 nan 8.240 nan 0.000 0.502 121 A N 0.772 123.564 122.820 -0.047 0.000 1.978 121 A HA -0.106 4.215 4.320 0.002 0.000 0.220 121 A C 2.236 179.788 177.584 -0.053 0.000 1.170 121 A CA 1.907 53.915 52.037 -0.049 0.000 0.636 121 A CB -1.029 17.954 19.000 -0.029 0.000 0.810 121 A HN 1.041 nan 8.150 nan 0.000 0.448 122 E N -0.683 119.488 120.200 -0.048 0.000 2.072 122 E HA -0.184 4.167 4.350 0.002 0.000 0.191 122 E C 1.883 178.446 176.600 -0.061 0.000 0.985 122 E CA 1.254 57.626 56.400 -0.047 0.000 0.801 122 E CB -0.180 29.496 29.700 -0.040 0.000 0.750 122 E HN 0.448 nan 8.360 nan 0.000 0.452 123 L N 0.912 122.088 121.223 -0.078 0.000 2.056 123 L HA -0.043 4.298 4.340 0.002 0.000 0.207 123 L C 2.246 179.050 176.870 -0.110 0.000 1.078 123 L CA 2.115 56.896 54.840 -0.098 0.000 0.749 123 L CB -0.808 41.179 42.059 -0.121 0.000 0.901 123 L HN 0.173 nan 8.230 nan 0.000 0.433 124 A N -0.534 122.215 122.820 -0.117 0.000 1.908 124 A HA -0.092 4.229 4.320 0.002 0.000 0.218 124 A C 2.340 179.878 177.584 -0.077 0.000 1.181 124 A CA 1.616 53.584 52.037 -0.116 0.000 0.627 124 A CB -1.549 17.381 19.000 -0.116 0.000 0.818 124 A HN 0.523 nan 8.150 nan 0.000 0.445 125 G N -0.773 107.990 108.800 -0.061 0.000 2.402 125 G HA2 -0.079 3.882 3.960 0.002 0.000 0.216 125 G HA3 -0.079 3.882 3.960 0.002 0.000 0.216 125 G C 1.524 176.401 174.900 -0.039 0.000 1.162 125 G CA 1.115 46.189 45.100 -0.043 0.000 0.777 125 G HN 0.301 nan 8.290 nan 0.000 0.539 126 V N 1.146 121.030 119.914 -0.051 0.000 2.295 126 V HA -0.170 3.951 4.120 0.002 0.000 0.246 126 V C 2.817 178.886 176.094 -0.041 0.000 1.049 126 V CA 1.749 64.017 62.300 -0.052 0.000 1.024 126 V CB -0.335 31.449 31.823 -0.065 0.000 0.648 126 V HN 0.411 nan 8.190 nan 0.000 0.447 127 I N -0.613 119.927 120.570 -0.050 0.000 2.252 127 I HA -0.241 3.930 4.170 0.002 0.000 0.245 127 I C 2.546 178.683 176.117 0.034 0.000 1.102 127 I CA 1.616 62.898 61.300 -0.031 0.000 1.385 127 I CB -0.443 37.506 38.000 -0.085 0.000 1.064 127 I HN 0.231 nan 8.210 nan 0.000 0.414 128 K N 1.031 121.443 120.400 0.021 0.000 2.057 128 K HA -0.162 4.160 4.320 0.002 0.000 0.207 128 K C 2.350 179.008 176.600 0.097 0.000 1.049 128 K CA 1.364 57.698 56.287 0.078 0.000 0.931 128 K CB 0.017 32.536 32.500 0.032 0.000 0.714 128 K HN 0.217 nan 8.250 nan 0.000 0.440 129 R N 0.315 120.840 120.500 0.042 0.000 2.096 129 R HA -0.084 4.257 4.340 0.002 0.000 0.235 129 R C 2.401 178.729 176.300 0.048 0.000 1.127 129 R CA 1.160 57.275 56.100 0.025 0.000 0.968 129 R CB -0.300 29.992 30.300 -0.013 0.000 0.861 129 R HN 0.210 nan 8.270 nan 0.000 0.440 130 L N -0.504 120.760 121.223 0.069 0.000 2.046 130 L HA -0.197 4.144 4.340 0.002 0.000 0.208 130 L C 2.466 179.465 176.870 0.215 0.000 1.077 130 L CA 1.257 56.171 54.840 0.123 0.000 0.747 130 L CB -0.549 41.582 42.059 0.120 0.000 0.896 130 L HN 0.456 nan 8.230 nan 0.000 0.432 131 W N 1.670 122.967 121.300 -0.004 0.000 2.342 131 W HA -0.228 4.434 4.660 0.002 0.000 0.297 131 W C 2.043 178.550 176.519 -0.020 0.000 1.213 131 W CA 1.244 58.573 57.345 -0.028 0.000 1.251 131 W CB 0.104 29.523 29.460 -0.068 0.000 1.136 131 W HN 0.115 nan 8.180 nan 0.000 0.526 132 K N 0.106 120.481 120.400 -0.041 0.000 2.432 132 K HA -0.093 4.228 4.320 0.002 0.000 0.196 132 K C 0.181 176.720 176.600 -0.102 0.000 1.038 132 K CA 0.337 56.531 56.287 -0.155 0.000 0.986 132 K CB -0.321 32.144 32.500 -0.059 0.000 0.782 132 K HN -0.000 nan 8.250 nan 0.000 0.485 133 D N 0.361 120.751 120.400 -0.016 0.000 2.455 133 D HA -0.055 4.586 4.640 0.002 0.000 0.241 133 D C 1.114 177.419 176.300 0.007 0.000 1.138 133 D CA 0.039 54.062 54.000 0.038 0.000 0.877 133 D CB 1.049 41.944 40.800 0.157 0.000 1.187 133 D HN 0.045 nan 8.370 nan 0.000 0.451 134 S N 1.972 117.679 115.700 0.011 0.000 2.399 134 S HA -0.101 4.370 4.470 0.002 0.000 0.231 134 S C 2.060 176.668 174.600 0.013 0.000 1.022 134 S CA 0.743 58.940 58.200 -0.006 0.000 0.983 134 S CB -0.446 62.753 63.200 -0.002 0.000 0.803 134 S HN 0.583 nan 8.310 nan 0.000 0.480 135 G N 1.128 109.955 108.800 0.045 0.000 2.403 135 G HA2 -0.039 3.922 3.960 0.002 0.000 0.216 135 G HA3 -0.039 3.922 3.960 0.002 0.000 0.216 135 G C 1.405 176.309 174.900 0.007 0.000 1.154 135 G CA 0.790 45.897 45.100 0.011 0.000 0.784 135 G HN 0.469 nan 8.290 nan 0.000 0.538 136 V N 0.401 120.357 119.914 0.069 0.000 2.358 136 V HA -0.155 3.966 4.120 0.002 0.000 0.246 136 V C 2.973 179.134 176.094 0.112 0.000 1.047 136 V CA 1.639 64.004 62.300 0.110 0.000 1.035 136 V CB -0.246 31.695 31.823 0.196 0.000 0.658 136 V HN 0.276 nan 8.190 nan 0.000 0.452 137 Q N -0.122 119.687 119.800 0.015 0.000 2.119 137 Q HA -0.110 4.232 4.340 0.002 0.000 0.201 137 Q C 2.448 178.514 176.000 0.110 0.000 0.972 137 Q CA 1.827 57.633 55.803 0.006 0.000 0.847 137 Q CB -0.643 28.016 28.738 -0.132 0.000 0.903 137 Q HN 0.643 nan 8.270 nan 0.000 0.433 138 A N 0.189 123.043 122.820 0.058 0.000 1.933 138 A HA -0.194 4.127 4.320 0.002 0.000 0.218 138 A C 2.475 180.104 177.584 0.075 0.000 1.175 138 A CA 1.559 53.624 52.037 0.047 0.000 0.628 138 A CB -1.078 17.933 19.000 0.018 0.000 0.814 138 A HN 0.509 nan 8.150 nan 0.000 0.444 139 C N -1.684 117.678 119.300 0.103 0.000 2.457 139 C HA -0.001 4.460 4.460 0.002 0.000 0.278 139 C C 2.394 177.551 174.990 0.277 0.000 1.309 139 C CA 0.901 60.008 59.018 0.148 0.000 1.735 139 C CB -1.549 26.241 27.740 0.082 0.000 1.992 139 C HN 0.653 nan 8.230 nan 0.000 0.493 140 F N 2.658 122.711 119.950 0.172 0.000 2.161 140 F HA -0.062 4.466 4.527 0.002 0.000 0.300 140 F C 1.969 177.850 175.800 0.134 0.000 1.089 140 F CA 1.909 60.041 58.000 0.220 0.000 1.282 140 F CB -0.708 38.411 39.000 0.199 0.000 1.010 140 F HN 0.259 nan 8.300 nan 0.000 0.485 141 N N 0.698 119.334 118.700 -0.107 0.000 2.571 141 N HA -0.035 4.706 4.740 0.002 0.000 0.189 141 N C 0.665 176.077 175.510 -0.163 0.000 1.154 141 N CA 0.524 53.445 53.050 -0.215 0.000 0.907 141 N CB -0.201 38.249 38.487 -0.062 0.000 0.977 141 N HN 0.449 nan 8.380 nan 0.000 0.449 142 R N -0.127 120.322 120.500 -0.083 0.000 2.652 142 R HA 0.132 4.473 4.340 0.002 0.000 0.372 142 R C 1.445 177.669 176.300 -0.127 0.000 1.104 142 R CA -0.052 56.025 56.100 -0.038 0.000 1.072 142 R CB 0.309 30.654 30.300 0.074 0.000 1.367 142 R HN 0.110 nan 8.270 nan 0.000 0.577 143 S N 1.288 116.763 115.700 -0.376 0.000 2.440 143 S HA -0.261 4.211 4.470 0.002 0.000 0.240 143 S C 1.914 176.084 174.600 -0.717 0.000 1.014 143 S CA 1.142 58.830 58.200 -0.853 0.000 0.980 143 S CB -0.220 62.599 63.200 -0.636 0.000 0.775 143 S HN 0.497 nan 8.310 nan 0.000 0.499 144 R N 1.321 121.594 120.500 -0.379 0.000 2.237 144 R HA 0.086 4.427 4.340 0.002 0.000 0.219 144 R C 1.445 177.640 176.300 -0.176 0.000 1.080 144 R CA 1.355 57.301 56.100 -0.257 0.000 0.995 144 R CB -0.556 29.628 30.300 -0.193 0.000 0.875 144 R HN 0.499 nan 8.270 nan 0.000 0.462 145 E N 0.163 120.287 120.200 -0.127 0.000 2.502 145 E HA -0.003 4.348 4.350 0.002 0.000 0.194 145 E C -0.503 176.201 176.600 0.173 0.000 1.062 145 E CA 0.427 56.854 56.400 0.044 0.000 0.867 145 E CB 0.093 29.867 29.700 0.122 0.000 0.888 145 E HN 0.527 nan 8.360 nan 0.000 0.510 146 Y N -2.662 117.633 120.300 -0.008 0.000 2.967 146 Y HA 0.444 4.995 4.550 0.002 0.000 0.311 146 Y C -1.080 174.828 175.900 0.012 0.000 1.555 146 Y CA -1.526 56.579 58.100 0.009 0.000 1.084 146 Y CB 0.643 39.116 38.460 0.022 0.000 1.508 146 Y HN -0.388 nan 8.280 nan 0.000 0.457 147 Q N 1.688 121.604 119.800 0.194 0.000 2.333 147 Q HA 0.576 4.917 4.340 0.002 0.000 0.265 147 Q C -1.805 174.273 176.000 0.130 0.000 0.989 147 Q CA -0.553 55.298 55.803 0.079 0.000 0.842 147 Q CB 2.462 31.257 28.738 0.096 0.000 1.262 147 Q HN 0.737 nan 8.270 nan 0.000 0.451 148 L N 2.771 124.006 121.223 0.020 0.000 2.455 148 L HA 0.446 4.787 4.340 0.002 0.000 0.264 148 L C -0.954 175.957 176.870 0.069 0.000 0.968 148 L CA -0.453 54.440 54.840 0.088 0.000 0.827 148 L CB 1.941 44.041 42.059 0.068 0.000 1.317 148 L HN 0.380 nan 8.230 nan 0.000 0.407 149 N N 2.756 121.519 118.700 0.104 0.000 2.458 149 N HA 0.023 4.764 4.740 0.002 0.000 0.258 149 N C 0.456 176.018 175.510 0.087 0.000 1.219 149 N CA 0.084 53.187 53.050 0.089 0.000 0.902 149 N CB 0.721 39.274 38.487 0.110 0.000 1.076 149 N HN 0.625 nan 8.380 nan 0.000 0.455 150 D N 0.612 121.044 120.400 0.054 0.000 2.149 150 D HA -0.109 4.532 4.640 0.002 0.000 0.198 150 D C 0.585 176.910 176.300 0.041 0.000 0.990 150 D CA 1.358 55.384 54.000 0.044 0.000 0.839 150 D CB 0.098 40.905 40.800 0.012 0.000 0.948 150 D HN 0.394 nan 8.370 nan 0.000 0.460 151 S N 0.497 116.198 115.700 0.002 0.000 2.650 151 S HA 0.150 4.621 4.470 0.002 0.000 0.219 151 S C 1.845 176.441 174.600 -0.006 0.000 0.960 151 S CA 0.208 58.355 58.200 -0.088 0.000 0.925 151 S CB 0.333 63.389 63.200 -0.239 0.000 0.775 151 S HN 0.283 nan 8.310 nan 0.000 0.525 152 A N 2.245 125.113 122.820 0.080 0.000 1.873 152 A HA -0.089 4.232 4.320 0.002 0.000 0.218 152 A C 2.389 179.878 177.584 -0.157 0.000 1.193 152 A CA 1.856 53.913 52.037 0.034 0.000 0.629 152 A CB -1.202 17.869 19.000 0.120 0.000 0.826 152 A HN 0.574 nan 8.150 nan 0.000 0.447 153 A N -1.916 120.857 122.820 -0.077 0.000 1.930 153 A HA -0.061 4.260 4.320 0.002 0.000 0.217 153 A C 2.115 179.643 177.584 -0.093 0.000 1.175 153 A CA 1.621 53.575 52.037 -0.137 0.000 0.627 153 A CB -0.807 18.287 19.000 0.158 0.000 0.815 153 A HN 0.790 nan 8.150 nan 0.000 0.443 154 Y N -0.677 119.516 120.300 -0.178 0.000 2.128 154 Y HA -0.311 4.240 4.550 0.002 0.000 0.284 154 Y C 2.146 177.910 175.900 -0.227 0.000 1.154 154 Y CA 2.299 60.259 58.100 -0.234 0.000 1.149 154 Y CB -0.422 37.805 38.460 -0.389 0.000 0.976 154 Y HN 0.366 nan 8.280 nan 0.000 0.505 155 Y N -0.271 120.000 120.300 -0.049 0.000 2.206 155 Y HA -0.128 4.423 4.550 0.002 0.000 0.292 155 Y C 2.416 178.121 175.900 -0.325 0.000 1.123 155 Y CA 1.212 59.214 58.100 -0.164 0.000 1.142 155 Y CB -0.924 37.514 38.460 -0.037 0.000 1.006 155 Y HN 0.106 nan 8.280 nan 0.000 0.518 156 L N -0.073 120.951 121.223 -0.332 0.000 2.083 156 L HA -0.249 4.093 4.340 0.002 0.000 0.209 156 L C 1.776 178.314 176.870 -0.553 0.000 1.083 156 L CA 1.240 55.641 54.840 -0.733 0.000 0.752 156 L CB -0.451 40.605 42.059 -1.673 0.000 0.899 156 L HN 0.251 nan 8.230 nan 0.000 0.433 157 N N -0.738 117.788 118.700 -0.289 0.000 2.457 157 N HA -0.109 4.632 4.740 0.002 0.000 0.180 157 N C 0.647 176.099 175.510 -0.097 0.000 1.050 157 N CA 0.871 53.911 53.050 -0.017 0.000 0.906 157 N CB 0.019 38.533 38.487 0.045 0.000 0.968 157 N HN 0.228 nan 8.380 nan 0.000 0.445 158 D N 0.085 120.370 120.400 -0.191 0.000 2.559 158 D HA 0.093 4.735 4.640 0.002 0.000 0.234 158 D C 1.454 177.662 176.300 -0.154 0.000 1.226 158 D CA -0.299 53.590 54.000 -0.185 0.000 0.830 158 D CB 0.311 40.934 40.800 -0.294 0.000 1.028 158 D HN -0.008 nan 8.370 nan 0.000 0.492 159 L N 0.770 121.910 121.223 -0.138 0.000 2.043 159 L HA -0.174 4.167 4.340 0.002 0.000 0.212 159 L C 1.576 178.371 176.870 -0.125 0.000 1.075 159 L CA 1.757 56.514 54.840 -0.139 0.000 0.752 159 L CB -0.125 41.861 42.059 -0.121 0.000 0.891 159 L HN -0.013 nan 8.230 nan 0.000 0.432 160 D N -1.133 119.214 120.400 -0.088 0.000 2.123 160 D HA -0.228 4.414 4.640 0.002 0.000 0.196 160 D C 2.291 178.544 176.300 -0.078 0.000 0.992 160 D CA 1.207 55.166 54.000 -0.068 0.000 0.833 160 D CB -0.088 40.687 40.800 -0.042 0.000 0.954 160 D HN 0.342 nan 8.370 nan 0.000 0.455 161 R N 0.822 121.267 120.500 -0.093 0.000 2.062 161 R HA -0.049 4.292 4.340 0.002 0.000 0.229 161 R C 2.581 178.762 176.300 -0.197 0.000 1.128 161 R CA 0.920 56.971 56.100 -0.082 0.000 0.960 161 R CB -0.230 30.039 30.300 -0.052 0.000 0.855 161 R HN 0.288 nan 8.270 nan 0.000 0.432 162 I N -2.072 118.271 120.570 -0.378 0.000 2.830 162 I HA 0.107 4.279 4.170 0.002 0.000 0.263 162 I C 1.695 177.525 176.117 -0.479 0.000 1.230 162 I CA 1.299 62.067 61.300 -0.886 0.000 1.480 162 I CB -0.139 37.422 38.000 -0.731 0.000 1.095 162 I HN 0.041 nan 8.210 nan 0.000 0.455 163 A N 0.419 123.099 122.820 -0.233 0.000 2.251 163 A HA 0.160 4.481 4.320 0.002 0.000 0.209 163 A C 1.104 178.658 177.584 -0.049 0.000 1.187 163 A CA -0.156 51.793 52.037 -0.146 0.000 0.823 163 A CB -0.430 18.481 19.000 -0.149 0.000 0.846 163 A HN 0.581 nan 8.150 nan 0.000 0.486 164 Q N 0.611 120.403 119.800 -0.014 0.000 2.432 164 Q HA 0.196 4.537 4.340 0.002 0.000 0.264 164 Q C -2.382 173.684 176.000 0.110 0.000 1.035 164 Q CA -1.419 54.416 55.803 0.054 0.000 0.908 164 Q CB 0.182 28.973 28.738 0.088 0.000 1.280 164 Q HN 0.199 nan 8.270 nan 0.000 0.455 165 P HA 0.068 nan 4.420 nan 0.000 0.281 165 P C -1.002 176.358 177.300 0.101 0.000 1.252 165 P CA -0.077 63.077 63.100 0.090 0.000 0.778 165 P CB 0.664 32.400 31.700 0.060 0.000 0.895 166 N N -0.100 118.663 118.700 0.106 0.000 2.818 166 N HA -0.223 4.518 4.740 0.002 0.000 0.250 166 N C -0.519 175.046 175.510 0.092 0.000 1.108 166 N CA 0.437 53.531 53.050 0.074 0.000 0.745 166 N CB -1.970 36.546 38.487 0.048 0.000 1.104 166 N HN 0.539 nan 8.380 nan 0.000 0.557 167 Y N 1.623 121.937 120.300 0.024 0.000 2.442 167 Y HA 0.457 5.008 4.550 0.002 0.000 0.330 167 Y C 0.293 176.178 175.900 -0.024 0.000 1.129 167 Y CA 0.031 58.140 58.100 0.015 0.000 1.365 167 Y CB 0.470 38.962 38.460 0.054 0.000 1.233 167 Y HN 0.142 nan 8.280 nan 0.000 0.529 168 I N 9.175 129.347 120.570 -0.663 0.000 2.447 168 I HA 0.316 4.488 4.170 0.002 0.000 0.287 168 I C -2.321 173.273 176.117 -0.872 0.000 1.023 168 I CA -2.352 58.546 61.300 -0.670 0.000 1.083 168 I CB 1.845 39.675 38.000 -0.283 0.000 1.245 168 I HN 0.560 nan 8.210 nan 0.000 0.434 169 P HA -0.013 nan 4.420 nan 0.000 0.264 169 P C -0.051 177.140 177.300 -0.182 0.000 1.183 169 P CA 0.123 62.963 63.100 -0.432 0.000 0.763 169 P CB 0.353 31.909 31.700 -0.239 0.000 0.807 170 T N -0.076 114.461 114.554 -0.028 0.000 2.788 170 T HA 0.099 4.450 4.350 0.002 0.000 0.280 170 T C 1.284 175.952 174.700 -0.054 0.000 0.984 170 T CA -0.505 61.588 62.100 -0.012 0.000 0.972 170 T CB 0.489 69.391 68.868 0.057 0.000 1.039 170 T HN 0.259 nan 8.240 nan 0.000 0.530 171 Q N -0.052 119.719 119.800 -0.048 0.000 2.124 171 Q HA -0.169 4.173 4.340 0.002 0.000 0.202 171 Q C 2.211 178.136 176.000 -0.126 0.000 0.977 171 Q CA 1.788 57.539 55.803 -0.086 0.000 0.850 171 Q CB -0.609 28.111 28.738 -0.030 0.000 0.901 171 Q HN 0.852 nan 8.270 nan 0.000 0.429 172 Q N 1.133 120.895 119.800 -0.063 0.000 2.119 172 Q HA -0.129 4.212 4.340 0.002 0.000 0.201 172 Q C 1.260 177.187 176.000 -0.123 0.000 0.972 172 Q CA 1.469 57.218 55.803 -0.091 0.000 0.847 172 Q CB -0.045 28.693 28.738 0.000 0.000 0.903 172 Q HN 0.241 nan 8.270 nan 0.000 0.433 173 D N -0.809 119.614 120.400 0.039 0.000 2.117 173 D HA -0.130 4.511 4.640 0.002 0.000 0.197 173 D C 1.838 178.126 176.300 -0.020 0.000 0.987 173 D CA 1.276 55.385 54.000 0.181 0.000 0.829 173 D CB -0.148 40.838 40.800 0.310 0.000 0.961 173 D HN 0.167 nan 8.370 nan 0.000 0.460 174 V N 0.976 120.743 119.914 -0.244 0.000 2.261 174 V HA -0.218 3.903 4.120 0.002 0.000 0.246 174 V C 2.629 178.415 176.094 -0.513 0.000 1.047 174 V CA 1.186 63.125 62.300 -0.602 0.000 1.015 174 V CB -0.493 30.746 31.823 -0.973 0.000 0.642 174 V HN 0.195 nan 8.190 nan 0.000 0.446 175 L N -0.505 120.490 121.223 -0.381 0.000 2.191 175 L HA -0.131 4.210 4.340 0.002 0.000 0.212 175 L C 2.586 179.301 176.870 -0.259 0.000 1.103 175 L CA 1.190 55.856 54.840 -0.291 0.000 0.769 175 L CB -0.477 41.441 42.059 -0.235 0.000 0.908 175 L HN 0.232 nan 8.230 nan 0.000 0.438 176 R N -0.183 120.140 120.500 -0.295 0.000 2.275 176 R HA 0.043 4.384 4.340 0.002 0.000 0.199 176 R C 0.881 177.141 176.300 -0.068 0.000 0.989 176 R CA 0.422 56.319 56.100 -0.337 0.000 1.016 176 R CB -0.788 29.030 30.300 -0.804 0.000 0.918 176 R HN 0.412 nan 8.270 nan 0.000 0.473 177 T N -0.093 114.477 114.554 0.027 0.000 2.900 177 T HA 0.184 4.535 4.350 0.002 0.000 0.307 177 T C 0.389 175.134 174.700 0.075 0.000 1.065 177 T CA -0.499 61.677 62.100 0.127 0.000 1.105 177 T CB 1.687 70.616 68.868 0.101 0.000 0.979 177 T HN -0.101 nan 8.240 nan 0.000 0.544 178 R N 1.729 122.292 120.500 0.104 0.000 2.409 178 R HA 0.544 4.886 4.340 0.002 0.000 0.313 178 R C -2.074 174.271 176.300 0.074 0.000 0.953 178 R CA -0.700 55.445 56.100 0.075 0.000 0.849 178 R CB 1.284 31.631 30.300 0.079 0.000 1.171 178 R HN 0.635 nan 8.270 nan 0.000 0.458 179 V N 5.265 125.220 119.914 0.067 0.000 2.569 179 V HA 0.309 4.430 4.120 0.002 0.000 0.301 179 V C -0.216 175.913 176.094 0.057 0.000 1.044 179 V CA -1.043 61.294 62.300 0.061 0.000 0.874 179 V CB 2.090 33.952 31.823 0.065 0.000 1.002 179 V HN 0.605 nan 8.190 nan 0.000 0.424 180 K N 2.387 122.820 120.400 0.055 0.000 2.447 180 K HA 0.261 4.583 4.320 0.002 0.000 0.281 180 K C 0.240 176.876 176.600 0.061 0.000 1.031 180 K CA 0.111 56.433 56.287 0.059 0.000 1.019 180 K CB 0.436 32.970 32.500 0.057 0.000 0.918 180 K HN 0.683 nan 8.250 nan 0.000 0.476 181 T N 2.746 117.342 114.554 0.070 0.000 2.832 181 T HA 0.169 4.520 4.350 0.002 0.000 0.296 181 T C 0.147 174.899 174.700 0.086 0.000 0.968 181 T CA -0.501 61.644 62.100 0.074 0.000 1.107 181 T CB 0.701 69.617 68.868 0.079 0.000 0.916 181 T HN 0.660 nan 8.240 nan 0.000 0.517 182 T N -0.004 114.595 114.554 0.076 0.000 2.907 182 T HA 0.806 5.157 4.350 0.002 0.000 0.292 182 T C 0.419 175.168 174.700 0.082 0.000 1.043 182 T CA -0.254 61.894 62.100 0.080 0.000 1.003 182 T CB 1.749 70.653 68.868 0.060 0.000 1.084 182 T HN 1.083 nan 8.240 nan 0.000 0.483 183 G N 1.046 109.902 108.800 0.094 0.000 2.693 183 G HA2 -0.058 3.903 3.960 0.002 0.000 0.226 183 G HA3 -0.058 3.903 3.960 0.002 0.000 0.226 183 G C -0.827 174.145 174.900 0.120 0.000 1.354 183 G CA -0.311 44.845 45.100 0.093 0.000 0.873 183 G HN 1.076 nan 8.290 nan 0.000 0.562 184 I N 0.037 120.678 120.570 0.118 0.000 2.418 184 I HA 0.470 4.641 4.170 0.002 0.000 0.287 184 I C 0.245 176.432 176.117 0.117 0.000 1.008 184 I CA -0.956 60.436 61.300 0.155 0.000 1.104 184 I CB 1.932 40.056 38.000 0.206 0.000 1.264 184 I HN 0.410 nan 8.210 nan 0.000 0.438 185 V N 5.783 125.752 119.914 0.091 0.000 2.472 185 V HA 0.366 4.487 4.120 0.002 0.000 0.290 185 V C -0.062 175.994 176.094 -0.065 0.000 1.037 185 V CA -0.514 61.798 62.300 0.019 0.000 0.908 185 V CB 1.680 33.512 31.823 0.014 0.000 0.985 185 V HN 0.720 nan 8.190 nan 0.000 0.454 186 E N 2.469 122.572 120.200 -0.162 0.000 2.199 186 E HA 0.616 4.967 4.350 0.002 0.000 0.265 186 E C -1.238 175.160 176.600 -0.335 0.000 0.882 186 E CA -0.417 55.738 56.400 -0.410 0.000 0.759 186 E CB 1.806 31.263 29.700 -0.405 0.000 1.148 186 E HN 0.741 nan 8.360 nan 0.000 0.412 187 T N 3.285 117.661 114.554 -0.296 0.000 2.893 187 T HA 0.414 4.765 4.350 0.002 0.000 0.293 187 T C -1.073 173.662 174.700 0.058 0.000 1.027 187 T CA -0.655 61.373 62.100 -0.120 0.000 0.988 187 T CB 1.057 69.931 68.868 0.010 0.000 1.043 187 T HN 0.437 nan 8.240 nan 0.000 0.461 188 H N 1.226 120.342 119.070 0.077 0.000 2.622 188 H HA 0.735 5.292 4.556 0.002 0.000 0.363 188 H C -0.965 174.523 175.328 0.267 0.000 1.151 188 H CA -1.150 54.948 56.048 0.084 0.000 1.184 188 H CB 1.866 31.767 29.762 0.232 0.000 1.643 188 H HN 0.671 nan 8.280 nan 0.000 0.531 189 F N -1.561 118.534 119.950 0.241 0.000 2.744 189 F HA 0.442 4.969 4.527 0.001 0.000 0.311 189 F C -1.548 174.424 175.800 0.286 0.000 1.144 189 F CA -0.934 57.182 58.000 0.193 0.000 0.938 189 F CB 1.135 40.168 39.000 0.056 0.000 1.292 189 F HN 0.275 nan 8.300 nan 0.000 0.444 190 T N 2.905 117.713 114.554 0.424 0.000 2.823 190 T HA 0.690 5.041 4.350 0.002 0.000 0.279 190 T C -1.912 173.053 174.700 0.442 0.000 0.998 190 T CA -0.313 62.008 62.100 0.367 0.000 0.994 190 T CB 1.300 70.321 68.868 0.254 0.000 0.960 190 T HN 0.650 nan 8.240 nan 0.000 0.448 191 F N 2.659 122.765 119.950 0.260 0.000 2.604 191 F HA 0.398 4.926 4.527 0.002 0.000 0.316 191 F C -0.194 175.744 175.800 0.230 0.000 1.136 191 F CA -1.579 56.521 58.000 0.165 0.000 0.989 191 F CB 1.191 40.142 39.000 -0.082 0.000 1.258 191 F HN 0.633 nan 8.300 nan 0.000 0.451 192 K N 5.166 125.359 120.400 -0.345 0.000 3.077 192 K HA -0.231 4.090 4.320 0.002 0.000 0.264 192 K C -0.298 176.215 176.600 -0.145 0.000 1.008 192 K CA 1.212 57.271 56.287 -0.380 0.000 0.740 192 K CB -1.117 30.978 32.500 -0.676 0.000 1.273 192 K HN 0.866 nan 8.250 nan 0.000 0.477 193 D N -1.594 118.784 120.400 -0.036 0.000 2.983 193 D HA -0.225 4.417 4.640 0.002 0.000 0.225 193 D C -0.263 176.016 176.300 -0.035 0.000 1.174 193 D CA 1.413 55.401 54.000 -0.019 0.000 0.831 193 D CB -0.815 39.961 40.800 -0.041 0.000 1.104 193 D HN 0.393 nan 8.370 nan 0.000 0.421 194 L N 0.535 121.748 121.223 -0.017 0.000 2.341 194 L HA 0.314 4.655 4.340 0.002 0.000 0.278 194 L C 0.557 177.376 176.870 -0.086 0.000 1.005 194 L CA -0.731 54.019 54.840 -0.151 0.000 0.818 194 L CB 2.236 44.091 42.059 -0.340 0.000 1.259 194 L HN 0.058 nan 8.230 nan 0.000 0.418 195 H N 3.850 122.766 119.070 -0.258 0.000 2.594 195 H HA 0.336 4.893 4.556 0.002 0.000 0.304 195 H C -1.414 173.694 175.328 -0.368 0.000 1.068 195 H CA -0.586 55.343 56.048 -0.198 0.000 1.308 195 H CB 0.734 30.395 29.762 -0.169 0.000 1.409 195 H HN 0.328 nan 8.280 nan 0.000 0.460 196 F N 3.785 123.218 119.950 -0.862 0.000 2.399 196 F HA 0.343 4.870 4.527 0.001 0.000 0.334 196 F C 0.368 175.612 175.800 -0.927 0.000 1.097 196 F CA -0.608 56.851 58.000 -0.902 0.000 1.076 196 F CB 1.337 39.572 39.000 -1.275 0.000 1.162 196 F HN 0.363 nan 8.300 nan 0.000 0.495 197 K N 4.160 124.359 120.400 -0.335 0.000 2.559 197 K HA 0.397 4.718 4.320 0.002 0.000 0.249 197 K C -0.979 175.624 176.600 0.006 0.000 0.958 197 K CA -0.498 55.720 56.287 -0.115 0.000 0.901 197 K CB 2.095 34.597 32.500 0.003 0.000 1.124 197 K HN 0.650 nan 8.250 nan 0.000 0.437 198 M N 3.806 123.367 119.600 -0.066 0.000 2.238 198 M HA 0.429 4.911 4.480 0.002 0.000 0.350 198 M C -1.507 174.640 176.300 -0.254 0.000 1.138 198 M CA -0.587 54.725 55.300 0.019 0.000 1.040 198 M CB 0.612 33.309 32.600 0.162 0.000 1.639 198 M HN 0.371 nan 8.290 nan 0.000 0.451 199 F N 2.617 122.617 119.950 0.083 0.000 2.469 199 F HA 0.462 4.990 4.527 0.002 0.000 0.332 199 F C -0.223 175.587 175.800 0.018 0.000 1.103 199 F CA -0.587 57.449 58.000 0.060 0.000 0.979 199 F CB 1.360 40.403 39.000 0.072 0.000 1.137 199 F HN 0.463 nan 8.300 nan 0.000 0.463 200 D N 2.328 122.810 120.400 0.135 0.000 2.646 200 D HA 0.650 5.291 4.640 0.002 0.000 0.245 200 D C -1.371 174.979 176.300 0.083 0.000 1.099 200 D CA -0.365 53.673 54.000 0.064 0.000 0.849 200 D CB 2.001 42.819 40.800 0.030 0.000 1.448 200 D HN 0.357 nan 8.370 nan 0.000 0.489 201 V N 0.124 120.063 119.914 0.043 0.000 3.160 201 V HA 0.969 5.090 4.120 0.002 0.000 0.310 201 V C 0.547 176.731 176.094 0.150 0.000 1.181 201 V CA -0.945 61.421 62.300 0.109 0.000 1.047 201 V CB 1.306 33.199 31.823 0.116 0.000 1.068 201 V HN 0.579 nan 8.190 nan 0.000 0.441 202 G N -0.032 108.909 108.800 0.235 0.000 2.432 202 G HA2 0.486 4.447 3.960 0.002 0.000 0.257 202 G HA3 0.486 4.447 3.960 0.002 0.000 0.257 202 G C 0.769 175.900 174.900 0.386 0.000 1.238 202 G CA 0.024 45.264 45.100 0.232 0.000 0.838 202 G HN 1.553 nan 8.290 nan 0.000 0.547 203 G N 0.287 109.263 108.800 0.294 0.000 2.986 203 G HA2 0.095 4.056 3.960 0.002 0.000 0.213 203 G HA3 0.095 4.056 3.960 0.002 0.000 0.213 203 G C 0.737 175.763 174.900 0.210 0.000 1.156 203 G CA -0.166 45.162 45.100 0.380 0.000 0.763 203 G HN 0.594 nan 8.290 nan 0.000 0.547 204 Q N 0.002 119.882 119.800 0.133 0.000 2.421 204 Q HA 0.237 4.579 4.340 0.002 0.000 0.255 204 Q C 1.172 177.177 176.000 0.008 0.000 1.013 204 Q CA -0.431 55.412 55.803 0.067 0.000 0.895 204 Q CB 1.070 29.844 28.738 0.060 0.000 1.271 204 Q HN 0.192 nan 8.270 nan 0.000 0.460 205 R N 0.424 120.915 120.500 -0.016 0.000 2.165 205 R HA -0.252 4.089 4.340 0.002 0.000 0.254 205 R C 2.247 178.500 176.300 -0.077 0.000 1.153 205 R CA 2.152 58.215 56.100 -0.062 0.000 0.971 205 R CB -0.402 29.878 30.300 -0.033 0.000 0.878 205 R HN 0.730 nan 8.270 nan 0.000 0.449 206 S N 0.235 115.915 115.700 -0.034 0.000 2.474 206 S HA -0.044 4.427 4.470 0.002 0.000 0.235 206 S C 1.412 175.996 174.600 -0.028 0.000 0.997 206 S CA 0.734 58.918 58.200 -0.027 0.000 0.949 206 S CB 0.130 63.330 63.200 0.001 0.000 0.766 206 S HN 0.249 nan 8.310 nan 0.000 0.517 207 E N 1.313 121.500 120.200 -0.022 0.000 2.415 207 E HA 0.169 4.521 4.350 0.002 0.000 0.197 207 E C 1.903 178.449 176.600 -0.089 0.000 1.007 207 E CA 0.029 56.442 56.400 0.022 0.000 0.890 207 E CB -0.133 29.643 29.700 0.127 0.000 0.891 207 E HN 0.585 nan 8.360 nan 0.000 0.496 208 R N 1.432 121.715 120.500 -0.360 0.000 2.193 208 R HA -0.115 4.226 4.340 0.002 0.000 0.229 208 R C 2.252 178.190 176.300 -0.602 0.000 1.110 208 R CA 1.307 56.818 56.100 -0.981 0.000 0.988 208 R CB -0.306 29.357 30.300 -1.063 0.000 0.871 208 R HN 0.147 nan 8.270 nan 0.000 0.458 209 K N 1.064 121.292 120.400 -0.286 0.000 2.362 209 K HA -0.108 4.213 4.320 0.002 0.000 0.200 209 K C 1.144 177.651 176.600 -0.154 0.000 1.046 209 K CA 1.259 57.430 56.287 -0.194 0.000 0.952 209 K CB 0.077 32.508 32.500 -0.114 0.000 0.753 209 K HN 0.085 nan 8.250 nan 0.000 0.466 210 K N -0.390 119.993 120.400 -0.029 0.000 2.400 210 K HA 0.003 4.324 4.320 0.002 0.000 0.194 210 K C 1.182 177.871 176.600 0.149 0.000 1.033 210 K CA 0.240 56.603 56.287 0.126 0.000 1.021 210 K CB 0.043 32.697 32.500 0.257 0.000 0.808 210 K HN 0.160 nan 8.250 nan 0.000 0.505 211 W N 1.805 123.008 121.300 -0.163 0.000 2.338 211 W HA -0.157 4.505 4.660 0.003 0.000 0.304 211 W C 1.746 177.871 176.519 -0.656 0.000 1.212 211 W CA 0.504 57.732 57.345 -0.195 0.000 1.264 211 W CB -0.875 28.562 29.460 -0.037 0.000 1.142 211 W HN 0.107 nan 8.180 nan 0.000 0.512 212 I N -2.008 118.132 120.570 -0.716 0.000 2.530 212 I HA -0.281 3.890 4.170 0.002 0.000 0.257 212 I C 2.054 177.780 176.117 -0.652 0.000 1.179 212 I CA 1.528 62.153 61.300 -1.125 0.000 1.440 212 I CB -1.647 35.892 38.000 -0.768 0.000 1.087 212 I HN 0.023 nan 8.210 nan 0.000 0.440 213 H N 0.467 119.404 119.070 -0.223 0.000 2.491 213 H HA 0.068 4.625 4.556 0.002 0.000 0.290 213 H C 1.774 177.073 175.328 -0.048 0.000 1.050 213 H CA 1.372 57.361 56.048 -0.097 0.000 1.309 213 H CB -0.287 29.456 29.762 -0.030 0.000 1.392 213 H HN 0.475 nan 8.280 nan 0.000 0.554 214 C N 0.601 119.941 119.300 0.068 0.000 2.791 214 C HA 0.132 4.593 4.460 0.002 0.000 0.270 214 C C 1.844 177.019 174.990 0.309 0.000 1.257 214 C CA -0.627 58.440 59.018 0.082 0.000 1.699 214 C CB -1.453 26.324 27.740 0.061 0.000 1.904 214 C HN 0.256 nan 8.230 nan 0.000 0.603 215 F N 2.146 122.170 119.950 0.123 0.000 2.722 215 F HA 0.064 4.592 4.527 0.002 0.000 0.298 215 F C 1.276 177.366 175.800 0.483 0.000 1.175 215 F CA 0.521 58.702 58.000 0.301 0.000 1.462 215 F CB -0.772 38.249 39.000 0.035 0.000 1.111 215 F HN 0.317 nan 8.300 nan 0.000 0.592 216 E N -0.312 120.147 120.200 0.432 0.000 2.283 216 E HA 0.426 4.777 4.350 0.002 0.000 0.278 216 E C 1.081 177.815 176.600 0.222 0.000 1.027 216 E CA 0.385 57.023 56.400 0.396 0.000 0.843 216 E CB 0.742 30.584 29.700 0.237 0.000 1.062 216 E HN 0.254 nan 8.360 nan 0.000 0.401 217 G N 3.221 112.123 108.800 0.170 0.000 2.321 217 G HA2 -0.247 3.714 3.960 0.002 0.000 0.287 217 G HA3 -0.247 3.714 3.960 0.002 0.000 0.287 217 G C 0.022 174.948 174.900 0.042 0.000 1.018 217 G CA 0.397 45.530 45.100 0.054 0.000 0.855 217 G HN 0.457 nan 8.290 nan 0.000 0.507 218 V N 0.487 120.453 119.914 0.088 0.000 2.479 218 V HA 0.230 4.351 4.120 0.002 0.000 0.281 218 V C 1.784 177.894 176.094 0.026 0.000 1.031 218 V CA 0.834 63.181 62.300 0.079 0.000 1.038 218 V CB 1.030 32.944 31.823 0.153 0.000 0.981 218 V HN 0.436 nan 8.190 nan 0.000 0.478 219 T N 3.420 117.981 114.554 0.011 0.000 2.809 219 T HA 0.239 4.591 4.350 0.002 0.000 0.260 219 T C 0.594 175.288 174.700 -0.010 0.000 1.039 219 T CA 1.283 63.374 62.100 -0.015 0.000 1.141 219 T CB 0.173 69.020 68.868 -0.035 0.000 0.869 219 T HN 0.891 nan 8.240 nan 0.000 0.437 220 A N 0.110 122.931 122.820 0.002 0.000 2.574 220 A HA 0.715 5.036 4.320 0.002 0.000 0.297 220 A C -1.541 176.022 177.584 -0.035 0.000 1.062 220 A CA -0.749 51.283 52.037 -0.008 0.000 0.686 220 A CB 1.137 20.146 19.000 0.015 0.000 1.285 220 A HN 0.296 nan 8.150 nan 0.000 0.403 221 I N 1.785 122.305 120.570 -0.082 0.000 2.377 221 I HA 0.401 4.572 4.170 0.002 0.000 0.293 221 I C -0.728 175.349 176.117 -0.067 0.000 0.987 221 I CA -0.437 60.791 61.300 -0.120 0.000 1.185 221 I CB 1.698 39.549 38.000 -0.248 0.000 1.341 221 I HN 0.499 nan 8.210 nan 0.000 0.455 222 I N 6.516 127.019 120.570 -0.113 0.000 2.337 222 I HA 0.200 4.372 4.170 0.002 0.000 0.285 222 I C -0.727 175.297 176.117 -0.156 0.000 1.041 222 I CA -0.419 60.741 61.300 -0.234 0.000 1.199 222 I CB 0.750 38.500 38.000 -0.416 0.000 1.370 222 I HN 0.392 nan 8.210 nan 0.000 0.470 223 F N 6.872 126.736 119.950 -0.143 0.000 2.404 223 F HA 0.346 4.874 4.527 0.002 0.000 0.358 223 F C 0.230 175.988 175.800 -0.070 0.000 1.120 223 F CA -0.416 57.557 58.000 -0.045 0.000 1.144 223 F CB 0.423 39.515 39.000 0.155 0.000 1.133 223 F HN 0.363 nan 8.300 nan 0.000 0.495 224 C N 5.861 124.979 119.300 -0.303 0.000 2.388 224 C HA 0.729 5.191 4.460 0.002 0.000 0.362 224 C C -0.181 174.736 174.990 -0.121 0.000 1.266 224 C CA -0.920 58.026 59.018 -0.120 0.000 2.028 224 C CB 0.444 28.126 27.740 -0.096 0.000 2.440 224 C HN 0.573 nan 8.230 nan 0.000 0.547 225 V N 2.743 122.617 119.914 -0.066 0.000 2.638 225 V HA 0.663 4.785 4.120 0.002 0.000 0.306 225 V C 0.154 176.204 176.094 -0.073 0.000 1.052 225 V CA -0.410 61.840 62.300 -0.083 0.000 0.885 225 V CB 1.840 33.461 31.823 -0.336 0.000 0.999 225 V HN 1.022 nan 8.190 nan 0.000 0.424 226 A N 4.593 127.409 122.820 -0.006 0.000 2.316 226 A HA 0.565 4.886 4.320 0.002 0.000 0.311 226 A C 0.968 178.569 177.584 0.028 0.000 1.339 226 A CA -0.298 51.747 52.037 0.013 0.000 0.960 226 A CB 0.092 19.114 19.000 0.038 0.000 1.152 226 A HN 0.931 nan 8.150 nan 0.000 0.547 227 L N 2.354 123.564 121.223 -0.022 0.000 2.081 227 L HA -0.227 4.114 4.340 0.002 0.000 0.212 227 L C 2.557 179.565 176.870 0.231 0.000 1.080 227 L CA 1.929 56.721 54.840 -0.079 0.000 0.754 227 L CB -0.250 41.588 42.059 -0.368 0.000 0.893 227 L HN 0.851 nan 8.230 nan 0.000 0.433 228 S N -2.119 113.739 115.700 0.263 0.000 2.603 228 S HA -0.089 4.382 4.470 0.002 0.000 0.229 228 S C 1.207 175.848 174.600 0.068 0.000 0.972 228 S CA 0.465 58.832 58.200 0.278 0.000 0.935 228 S CB -0.253 63.058 63.200 0.184 0.000 0.769 228 S HN 0.327 nan 8.310 nan 0.000 0.536 229 D N 1.601 122.058 120.400 0.095 0.000 2.347 229 D HA -0.003 4.639 4.640 0.002 0.000 0.215 229 D C 1.451 177.748 176.300 -0.006 0.000 0.976 229 D CA 0.435 54.449 54.000 0.023 0.000 0.884 229 D CB -0.422 40.418 40.800 0.066 0.000 0.915 229 D HN 0.777 nan 8.370 nan 0.000 0.526 230 Y N 0.981 121.310 120.300 0.048 0.000 2.298 230 Y HA -0.183 4.368 4.550 0.002 0.000 0.287 230 Y C 0.952 176.813 175.900 -0.064 0.000 1.164 230 Y CA 1.435 59.530 58.100 -0.008 0.000 1.229 230 Y CB -0.552 37.964 38.460 0.093 0.000 0.977 230 Y HN -0.072 nan 8.280 nan 0.000 0.538 231 D N -0.219 119.905 120.400 -0.459 0.000 2.501 231 D HA 0.177 4.818 4.640 0.002 0.000 0.224 231 D C -0.128 176.044 176.300 -0.214 0.000 1.202 231 D CA -0.115 53.704 54.000 -0.302 0.000 0.829 231 D CB -0.580 39.980 40.800 -0.401 0.000 1.023 231 D HN 0.431 nan 8.370 nan 0.000 0.499 232 L N 0.394 121.508 121.223 -0.182 0.000 2.332 232 L HA 0.644 4.985 4.340 0.002 0.000 0.269 232 L C 0.302 177.120 176.870 -0.087 0.000 1.016 232 L CA -1.519 53.245 54.840 -0.128 0.000 0.809 232 L CB 2.045 44.036 42.059 -0.113 0.000 1.280 232 L HN -0.103 nan 8.230 nan 0.000 0.447 233 V N -0.905 118.975 119.914 -0.057 0.000 3.019 233 V HA 0.514 4.635 4.120 0.002 0.000 0.317 233 V C -0.121 175.968 176.094 -0.009 0.000 1.094 233 V CA -1.088 61.194 62.300 -0.030 0.000 1.000 233 V CB 1.803 33.617 31.823 -0.016 0.000 1.060 233 V HN 0.540 nan 8.190 nan 0.000 0.443 234 L N 2.337 123.565 121.223 0.008 0.000 2.490 234 L HA 0.299 4.640 4.340 0.002 0.000 0.274 234 L C 1.891 178.776 176.870 0.026 0.000 1.201 234 L CA 0.460 55.313 54.840 0.023 0.000 0.869 234 L CB 1.074 43.152 42.059 0.032 0.000 1.123 234 L HN 1.004 nan 8.230 nan 0.000 0.484 235 A N 2.628 125.467 122.820 0.031 0.000 1.933 235 A HA -0.157 4.164 4.320 0.002 0.000 0.218 235 A C 1.877 179.482 177.584 0.036 0.000 1.175 235 A CA 1.411 53.470 52.037 0.037 0.000 0.628 235 A CB -0.307 18.718 19.000 0.042 0.000 0.814 235 A HN 0.884 nan 8.150 nan 0.000 0.444 236 E N -0.534 119.686 120.200 0.033 0.000 2.347 236 E HA 0.053 4.404 4.350 0.002 0.000 0.196 236 E C -0.233 176.382 176.600 0.026 0.000 1.008 236 E CA 0.884 57.301 56.400 0.028 0.000 0.852 236 E CB 0.163 29.878 29.700 0.024 0.000 0.783 236 E HN 0.528 nan 8.360 nan 0.000 0.505 237 D N -0.836 119.580 120.400 0.027 0.000 2.614 237 D HA 0.071 4.712 4.640 0.002 0.000 0.203 237 D C -0.726 175.588 176.300 0.025 0.000 1.312 237 D CA -0.270 53.745 54.000 0.025 0.000 0.889 237 D CB 0.799 41.614 40.800 0.025 0.000 1.615 237 D HN -0.162 nan 8.370 nan 0.000 0.567 238 E N 1.534 121.749 120.200 0.025 0.000 2.502 238 E HA 0.026 4.377 4.350 0.002 0.000 0.194 238 E C 0.811 177.422 176.600 0.019 0.000 1.062 238 E CA 0.413 56.826 56.400 0.022 0.000 0.867 238 E CB 0.579 30.296 29.700 0.027 0.000 0.888 238 E HN 0.396 nan 8.360 nan 0.000 0.510 239 E N -0.220 119.993 120.200 0.023 0.000 2.460 239 E HA 0.054 4.405 4.350 0.002 0.000 0.200 239 E C 0.105 176.724 176.600 0.032 0.000 1.011 239 E CA 0.066 56.481 56.400 0.026 0.000 0.912 239 E CB 0.368 30.084 29.700 0.027 0.000 0.953 239 E HN 0.159 nan 8.360 nan 0.000 0.494 240 M N 2.179 121.797 119.600 0.031 0.000 2.129 240 M HA 0.179 4.660 4.480 0.002 0.000 0.348 240 M C -0.407 175.903 176.300 0.017 0.000 1.116 240 M CA -0.526 54.800 55.300 0.042 0.000 1.022 240 M CB 0.845 33.474 32.600 0.048 0.000 1.599 240 M HN -0.260 nan 8.290 nan 0.000 0.449 241 N N 3.968 122.665 118.700 -0.005 0.000 2.483 241 N HA 0.060 4.802 4.740 0.002 0.000 0.264 241 N C 0.401 175.862 175.510 -0.083 0.000 1.197 241 N CA 0.291 53.267 53.050 -0.124 0.000 0.927 241 N CB 0.809 39.057 38.487 -0.398 0.000 1.065 241 N HN 0.805 nan 8.380 nan 0.000 0.461 242 R N 2.456 122.920 120.500 -0.061 0.000 2.105 242 R HA -0.177 4.164 4.340 0.002 0.000 0.239 242 R C 1.741 178.073 176.300 0.052 0.000 1.135 242 R CA 1.465 57.570 56.100 0.008 0.000 0.967 242 R CB -0.131 30.175 30.300 0.010 0.000 0.861 242 R HN 0.601 nan 8.270 nan 0.000 0.442 243 M N -0.413 119.183 119.600 -0.007 0.000 2.200 243 M HA -0.078 4.404 4.480 0.002 0.000 0.265 243 M C 1.484 177.878 176.300 0.157 0.000 1.066 243 M CA 1.764 57.125 55.300 0.101 0.000 1.127 243 M CB -0.078 32.555 32.600 0.055 0.000 1.379 243 M HN 0.167 nan 8.290 nan 0.000 0.420 244 H N -1.493 117.594 119.070 0.029 0.000 2.389 244 H HA -0.129 4.428 4.556 0.002 0.000 0.299 244 H C 1.875 177.238 175.328 0.058 0.000 1.081 244 H CA 1.235 57.287 56.048 0.008 0.000 1.345 244 H CB 0.083 29.836 29.762 -0.015 0.000 1.393 244 H HN 0.450 nan 8.280 nan 0.000 0.520 245 E N 0.789 121.112 120.200 0.204 0.000 2.077 245 E HA -0.137 4.214 4.350 0.002 0.000 0.193 245 E C 2.348 179.095 176.600 0.245 0.000 0.989 245 E CA 1.328 57.836 56.400 0.180 0.000 0.800 245 E CB -0.025 29.760 29.700 0.142 0.000 0.746 245 E HN 0.144 nan 8.360 nan 0.000 0.452 246 S N -0.289 115.593 115.700 0.305 0.000 2.359 246 S HA -0.175 4.296 4.470 0.002 0.000 0.224 246 S C 1.900 176.798 174.600 0.497 0.000 1.035 246 S CA 1.552 60.039 58.200 0.480 0.000 1.018 246 S CB -0.266 63.274 63.200 0.566 0.000 0.876 246 S HN 0.324 nan 8.310 nan 0.000 0.448 247 M N 0.903 120.641 119.600 0.230 0.000 2.108 247 M HA -0.176 4.306 4.480 0.002 0.000 0.261 247 M C 2.124 178.479 176.300 0.092 0.000 1.066 247 M CA 1.509 56.767 55.300 -0.071 0.000 1.107 247 M CB -0.453 31.999 32.600 -0.247 0.000 1.356 247 M HN 0.187 nan 8.290 nan 0.000 0.406 248 K N 0.417 120.892 120.400 0.126 0.000 2.032 248 K HA -0.133 4.189 4.320 0.002 0.000 0.209 248 K C 1.874 178.577 176.600 0.172 0.000 1.048 248 K CA 1.243 57.599 56.287 0.116 0.000 0.927 248 K CB -0.354 32.209 32.500 0.104 0.000 0.712 248 K HN 0.317 nan 8.250 nan 0.000 0.441 249 L N -0.191 121.204 121.223 0.287 0.000 2.017 249 L HA -0.185 4.156 4.340 0.002 0.000 0.208 249 L C 2.403 179.476 176.870 0.337 0.000 1.073 249 L CA 1.065 56.153 54.840 0.414 0.000 0.745 249 L CB -0.397 42.062 42.059 0.667 0.000 0.894 249 L HN 0.114 nan 8.230 nan 0.000 0.432 250 F N 1.331 121.287 119.950 0.010 0.000 2.102 250 F HA -0.275 4.253 4.527 0.002 0.000 0.298 250 F C 2.341 178.035 175.800 -0.176 0.000 1.105 250 F CA 1.983 59.714 58.000 -0.448 0.000 1.239 250 F CB -0.321 38.463 39.000 -0.360 0.000 0.991 250 F HN 0.159 nan 8.300 nan 0.000 0.474 251 D N -0.571 119.806 120.400 -0.039 0.000 2.104 251 D HA -0.222 4.419 4.640 0.002 0.000 0.194 251 D C 2.406 178.645 176.300 -0.102 0.000 0.994 251 D CA 1.712 55.654 54.000 -0.096 0.000 0.830 251 D CB -0.575 40.221 40.800 -0.007 0.000 0.959 251 D HN 0.318 nan 8.370 nan 0.000 0.452 252 S N -0.969 114.730 115.700 -0.001 0.000 2.359 252 S HA -0.117 4.355 4.470 0.002 0.000 0.224 252 S C 2.080 176.721 174.600 0.069 0.000 1.035 252 S CA 1.129 59.367 58.200 0.063 0.000 1.018 252 S CB -0.269 63.019 63.200 0.148 0.000 0.876 252 S HN 0.266 nan 8.310 nan 0.000 0.448 253 I N 1.067 121.658 120.570 0.035 0.000 2.277 253 I HA -0.088 4.083 4.170 0.002 0.000 0.243 253 I C 2.840 178.876 176.117 -0.135 0.000 1.094 253 I CA 0.809 62.131 61.300 0.037 0.000 1.393 253 I CB -1.819 36.210 38.000 0.049 0.000 1.078 253 I HN 0.487 nan 8.210 nan 0.000 0.417 254 C N 2.148 121.161 119.300 -0.477 0.000 2.403 254 C HA -0.156 4.305 4.460 0.002 0.000 0.277 254 C C 2.192 177.048 174.990 -0.224 0.000 1.248 254 C CA 1.129 59.827 59.018 -0.533 0.000 1.762 254 C CB -1.225 25.907 27.740 -1.013 0.000 2.014 254 C HN 0.493 nan 8.230 nan 0.000 0.486 255 N N 1.022 119.632 118.700 -0.150 0.000 2.268 255 N HA 0.040 4.781 4.740 0.002 0.000 0.204 255 N C -0.167 175.345 175.510 0.004 0.000 1.124 255 N CA 0.081 53.094 53.050 -0.063 0.000 0.838 255 N CB -0.505 37.945 38.487 -0.062 0.000 0.994 255 N HN 0.585 nan 8.380 nan 0.000 0.489 256 N N 2.132 120.868 118.700 0.061 0.000 2.452 256 N HA 0.024 4.765 4.740 0.002 0.000 0.266 256 N C 0.908 176.449 175.510 0.053 0.000 1.175 256 N CA 0.184 53.287 53.050 0.089 0.000 0.945 256 N CB 0.856 39.446 38.487 0.172 0.000 1.063 256 N HN 0.045 nan 8.380 nan 0.000 0.472 257 K N 2.864 123.283 120.400 0.033 0.000 2.127 257 K HA -0.211 4.111 4.320 0.002 0.000 0.208 257 K C 1.672 178.268 176.600 -0.007 0.000 1.047 257 K CA 1.276 57.574 56.287 0.018 0.000 0.927 257 K CB -0.077 32.443 32.500 0.034 0.000 0.716 257 K HN 0.674 nan 8.250 nan 0.000 0.450 258 W N 0.739 121.880 121.300 -0.264 0.000 2.350 258 W HA -0.187 4.474 4.660 0.002 0.000 0.289 258 W C 0.297 176.511 176.519 -0.508 0.000 1.215 258 W CA 1.071 58.150 57.345 -0.443 0.000 1.236 258 W CB 0.014 29.072 29.460 -0.670 0.000 1.130 258 W HN 0.001 nan 8.180 nan 0.000 0.541 259 F N 0.669 120.558 119.950 -0.103 0.000 2.645 259 F HA 0.095 4.624 4.527 0.002 0.000 0.300 259 F C 2.053 177.753 175.800 -0.166 0.000 1.115 259 F CA 0.635 58.516 58.000 -0.199 0.000 1.355 259 F CB -0.868 38.040 39.000 -0.154 0.000 1.026 259 F HN -0.340 nan 8.300 nan 0.000 0.536 260 T N -0.576 113.956 114.554 -0.036 0.000 2.685 260 T HA -0.210 4.141 4.350 0.002 0.000 0.268 260 T C 1.112 175.788 174.700 -0.040 0.000 1.034 260 T CA 1.888 63.965 62.100 -0.039 0.000 1.149 260 T CB -0.136 68.694 68.868 -0.064 0.000 0.860 260 T HN 0.219 nan 8.240 nan 0.000 0.449 261 D N 1.016 121.371 120.400 -0.076 0.000 2.427 261 D HA 0.144 4.785 4.640 0.002 0.000 0.224 261 D C -0.063 176.214 176.300 -0.038 0.000 1.157 261 D CA 0.149 54.113 54.000 -0.061 0.000 0.828 261 D CB 0.308 41.052 40.800 -0.092 0.000 0.974 261 D HN 0.275 nan 8.370 nan 0.000 0.498 262 T N 0.601 115.153 114.554 -0.004 0.000 2.795 262 T HA 0.270 4.621 4.350 0.002 0.000 0.282 262 T C 0.417 175.129 174.700 0.019 0.000 0.980 262 T CA -0.417 61.689 62.100 0.010 0.000 1.012 262 T CB 1.800 70.702 68.868 0.057 0.000 0.936 262 T HN -0.184 nan 8.240 nan 0.000 0.457 263 S N 3.332 119.055 115.700 0.039 0.000 2.549 263 S HA 0.296 4.768 4.470 0.002 0.000 0.279 263 S C 0.127 174.787 174.600 0.100 0.000 1.321 263 S CA -0.661 57.614 58.200 0.124 0.000 1.054 263 S CB 0.123 63.401 63.200 0.129 0.000 0.899 263 S HN 0.431 nan 8.310 nan 0.000 0.497 264 I N 3.969 124.628 120.570 0.148 0.000 2.330 264 I HA 0.374 4.546 4.170 0.002 0.000 0.289 264 I C -0.475 175.786 176.117 0.240 0.000 1.001 264 I CA -0.560 60.808 61.300 0.114 0.000 1.193 264 I CB 0.798 38.830 38.000 0.053 0.000 1.345 264 I HN 0.451 nan 8.210 nan 0.000 0.461 265 I N 7.083 127.770 120.570 0.196 0.000 2.354 265 I HA 0.300 4.471 4.170 0.002 0.000 0.292 265 I C -0.308 175.910 176.117 0.168 0.000 0.989 265 I CA -0.533 60.904 61.300 0.230 0.000 1.188 265 I CB 1.688 39.755 38.000 0.111 0.000 1.342 265 I HN 0.303 nan 8.210 nan 0.000 0.457 266 L N 7.363 128.711 121.223 0.209 0.000 2.272 266 L HA 0.556 4.897 4.340 0.002 0.000 0.289 266 L C -1.402 175.613 176.870 0.243 0.000 1.032 266 L CA 0.049 54.954 54.840 0.109 0.000 0.810 266 L CB 0.374 42.359 42.059 -0.123 0.000 1.205 266 L HN 0.225 nan 8.230 nan 0.000 0.422 267 F N 6.212 126.125 119.950 -0.061 0.000 2.361 267 F HA 0.401 4.928 4.527 0.002 0.000 0.364 267 F C -0.132 175.523 175.800 -0.241 0.000 1.117 267 F CA -1.004 56.939 58.000 -0.095 0.000 1.071 267 F CB 1.071 40.051 39.000 -0.033 0.000 1.188 267 F HN 0.283 nan 8.300 nan 0.000 0.464 268 L N 4.620 125.678 121.223 -0.276 0.000 2.328 268 L HA 0.241 4.582 4.340 0.002 0.000 0.280 268 L C 0.334 177.062 176.870 -0.237 0.000 1.111 268 L CA -0.374 54.202 54.840 -0.441 0.000 0.909 268 L CB 0.015 41.535 42.059 -0.898 0.000 1.277 268 L HN 0.469 nan 8.230 nan 0.000 0.433 269 N N 2.664 121.297 118.700 -0.112 0.000 2.413 269 N HA 0.191 4.932 4.740 0.002 0.000 0.266 269 N C -0.007 175.508 175.510 0.009 0.000 1.238 269 N CA -0.258 52.773 53.050 -0.032 0.000 0.972 269 N CB 0.603 39.096 38.487 0.010 0.000 1.210 269 N HN 0.338 nan 8.380 nan 0.000 0.547 270 K N -0.783 119.641 120.400 0.040 0.000 3.117 270 K HA -0.231 4.090 4.320 0.002 0.000 0.269 270 K C 0.503 177.203 176.600 0.167 0.000 1.098 270 K CA 0.852 57.188 56.287 0.081 0.000 0.785 270 K CB -1.152 31.395 32.500 0.078 0.000 1.242 270 K HN 0.717 nan 8.250 nan 0.000 0.491 271 K N 0.270 120.783 120.400 0.188 0.000 2.280 271 K HA -0.189 4.132 4.320 0.002 0.000 0.202 271 K C 1.281 178.061 176.600 0.300 0.000 1.047 271 K CA 1.923 58.421 56.287 0.351 0.000 0.942 271 K CB 0.006 32.738 32.500 0.388 0.000 0.739 271 K HN 0.375 nan 8.250 nan 0.000 0.457 272 D N 2.033 122.526 120.400 0.155 0.000 2.117 272 D HA -0.184 4.457 4.640 0.002 0.000 0.198 272 D C 2.118 178.489 176.300 0.119 0.000 0.982 272 D CA 0.942 54.993 54.000 0.085 0.000 0.828 272 D CB -0.469 40.356 40.800 0.041 0.000 0.967 272 D HN 0.330 nan 8.370 nan 0.000 0.464 273 L N -0.890 120.426 121.223 0.154 0.000 2.109 273 L HA -0.008 4.333 4.340 0.002 0.000 0.207 273 L C 2.598 179.609 176.870 0.234 0.000 1.086 273 L CA 0.633 55.565 54.840 0.153 0.000 0.760 273 L CB -0.519 41.615 42.059 0.126 0.000 0.910 273 L HN -0.079 nan 8.230 nan 0.000 0.437 274 F N 1.359 121.412 119.950 0.171 0.000 2.134 274 F HA -0.237 4.291 4.527 0.002 0.000 0.299 274 F C 2.506 178.469 175.800 0.271 0.000 1.097 274 F CA 1.829 59.986 58.000 0.260 0.000 1.264 274 F CB -0.155 39.027 39.000 0.304 0.000 1.001 274 F HN 0.081 nan 8.300 nan 0.000 0.479 275 E N 0.243 120.601 120.200 0.263 0.000 2.085 275 E HA -0.291 4.060 4.350 0.002 0.000 0.194 275 E C 2.069 178.658 176.600 -0.018 0.000 0.994 275 E CA 1.723 58.164 56.400 0.068 0.000 0.801 275 E CB -0.225 29.418 29.700 -0.094 0.000 0.743 275 E HN 0.786 nan 8.360 nan 0.000 0.453 276 E N 0.149 120.359 120.200 0.017 0.000 2.230 276 E HA -0.143 4.208 4.350 0.002 0.000 0.192 276 E C 2.048 178.649 176.600 0.001 0.000 0.987 276 E CA 0.624 57.029 56.400 0.008 0.000 0.841 276 E CB -0.115 29.602 29.700 0.029 0.000 0.783 276 E HN 0.039 nan 8.360 nan 0.000 0.481 277 K N 0.696 121.104 120.400 0.013 0.000 2.167 277 K HA -0.067 4.254 4.320 0.002 0.000 0.203 277 K C 2.056 178.682 176.600 0.044 0.000 1.052 277 K CA 0.622 56.926 56.287 0.028 0.000 0.956 277 K CB -0.035 32.502 32.500 0.062 0.000 0.735 277 K HN 0.117 nan 8.250 nan 0.000 0.451 278 I N 2.133 122.650 120.570 -0.089 0.000 2.423 278 I HA -0.235 3.936 4.170 0.002 0.000 0.254 278 I C 1.403 177.490 176.117 -0.050 0.000 1.151 278 I CA 1.556 62.764 61.300 -0.153 0.000 1.421 278 I CB 0.024 37.717 38.000 -0.511 0.000 1.079 278 I HN 0.097 nan 8.210 nan 0.000 0.431 279 K N 0.433 120.812 120.400 -0.036 0.000 2.217 279 K HA -0.119 4.202 4.320 0.002 0.000 0.202 279 K C 1.548 178.152 176.600 0.007 0.000 1.051 279 K CA 1.392 57.673 56.287 -0.011 0.000 0.952 279 K CB -0.050 32.443 32.500 -0.011 0.000 0.736 279 K HN 0.458 nan 8.250 nan 0.000 0.453 280 K N -1.006 119.404 120.400 0.016 0.000 2.477 280 K HA 0.160 4.481 4.320 0.002 0.000 0.208 280 K C -0.018 176.602 176.600 0.033 0.000 1.117 280 K CA -0.141 56.156 56.287 0.017 0.000 1.039 280 K CB 1.184 33.685 32.500 0.001 0.000 0.937 280 K HN -0.153 nan 8.250 nan 0.000 0.570 281 S N 3.122 118.867 115.700 0.075 0.000 2.779 281 S HA 0.375 4.846 4.470 0.002 0.000 0.293 281 S C -2.752 171.986 174.600 0.230 0.000 1.150 281 S CA -1.485 56.787 58.200 0.120 0.000 1.057 281 S CB 1.278 64.515 63.200 0.062 0.000 1.021 281 S HN 0.094 nan 8.310 nan 0.000 0.485 282 P HA 0.054 nan 4.420 nan 0.000 0.265 282 P C 0.718 178.161 177.300 0.238 0.000 1.193 282 P CA -0.401 62.801 63.100 0.170 0.000 0.765 282 P CB 0.730 32.505 31.700 0.125 0.000 0.823 283 L N 4.257 125.527 121.223 0.078 0.000 2.291 283 L HA -0.086 4.256 4.340 0.002 0.000 0.214 283 L C 2.238 179.185 176.870 0.128 0.000 1.120 283 L CA 2.160 56.944 54.840 -0.094 0.000 0.799 283 L CB -1.430 40.395 42.059 -0.390 0.000 0.925 283 L HN 0.448 nan 8.230 nan 0.000 0.446 284 T N -3.469 111.197 114.554 0.187 0.000 2.977 284 T HA -0.167 4.184 4.350 0.002 0.000 0.271 284 T C 1.923 176.718 174.700 0.158 0.000 1.105 284 T CA 1.377 63.593 62.100 0.195 0.000 1.116 284 T CB -0.764 68.197 68.868 0.156 0.000 0.878 284 T HN 0.391 nan 8.240 nan 0.000 0.509 285 I N 0.144 120.806 120.570 0.154 0.000 2.361 285 I HA -0.129 4.042 4.170 0.002 0.000 0.251 285 I C 2.822 178.984 176.117 0.075 0.000 1.133 285 I CA 0.926 62.295 61.300 0.116 0.000 1.413 285 I CB -0.329 37.748 38.000 0.129 0.000 1.073 285 I HN 0.464 nan 8.210 nan 0.000 0.424 286 C N -0.612 118.723 119.300 0.059 0.000 2.520 286 C HA 0.061 4.522 4.460 0.002 0.000 0.291 286 C C 0.591 175.503 174.990 -0.129 0.000 1.364 286 C CA -0.120 58.805 59.018 -0.155 0.000 1.781 286 C CB -0.227 27.326 27.740 -0.311 0.000 2.171 286 C HN 0.344 nan 8.230 nan 0.000 0.516 287 Y N 1.131 121.574 120.300 0.238 0.000 2.805 287 Y HA 0.362 4.913 4.550 0.002 0.000 0.339 287 Y C -1.837 174.185 175.900 0.202 0.000 1.012 287 Y CA -2.353 55.902 58.100 0.257 0.000 1.262 287 Y CB 0.270 38.947 38.460 0.363 0.000 1.100 287 Y HN 0.192 nan 8.280 nan 0.000 0.559 288 P HA -0.234 nan 4.420 nan 0.000 0.218 288 P C 1.366 178.768 177.300 0.169 0.000 1.146 288 P CA 1.450 64.662 63.100 0.185 0.000 0.813 288 P CB 0.454 32.237 31.700 0.139 0.000 0.778 289 E N -1.369 118.957 120.200 0.209 0.000 2.482 289 E HA -0.132 4.219 4.350 0.002 0.000 0.196 289 E C 0.048 176.719 176.600 0.118 0.000 1.047 289 E CA -0.287 56.210 56.400 0.161 0.000 0.869 289 E CB -0.287 29.527 29.700 0.189 0.000 0.836 289 E HN 0.155 nan 8.360 nan 0.000 0.520 290 Y N 0.736 121.005 120.300 -0.051 0.000 2.729 290 Y HA 0.069 4.620 4.550 0.002 0.000 0.331 290 Y C 0.447 176.219 175.900 -0.214 0.000 1.208 290 Y CA 0.394 58.277 58.100 -0.363 0.000 1.521 290 Y CB 0.776 38.995 38.460 -0.403 0.000 1.233 290 Y HN 0.013 nan 8.280 nan 0.000 0.539 291 A N 5.037 127.451 122.820 -0.676 0.000 2.508 291 A HA 0.435 4.757 4.320 0.002 0.000 0.257 291 A C 1.044 178.203 177.584 -0.708 0.000 1.226 291 A CA 0.276 51.992 52.037 -0.534 0.000 0.947 291 A CB -0.567 18.281 19.000 -0.253 0.000 1.079 291 A HN 0.890 nan 8.150 nan 0.000 0.531 292 G N 0.146 108.117 108.800 -1.383 0.000 2.543 292 G HA2 0.432 4.394 3.960 0.002 0.000 0.290 292 G HA3 0.432 4.394 3.960 0.002 0.000 0.290 292 G C 0.477 175.038 174.900 -0.564 0.000 1.310 292 G CA 0.426 45.018 45.100 -0.846 0.000 1.025 292 G HN 0.666 nan 8.290 nan 0.000 0.502 293 S N -0.832 114.764 115.700 -0.173 0.000 2.655 293 S HA 0.177 4.648 4.470 0.002 0.000 0.265 293 S C 0.650 175.306 174.600 0.093 0.000 1.240 293 S CA -0.437 57.736 58.200 -0.045 0.000 0.986 293 S CB 1.077 64.264 63.200 -0.022 0.000 0.985 293 S HN 0.718 nan 8.310 nan 0.000 0.562 294 N N 0.946 119.685 118.700 0.066 0.000 3.091 294 N HA 0.098 4.840 4.740 0.002 0.000 0.301 294 N C -0.155 175.371 175.510 0.028 0.000 1.325 294 N CA -0.313 52.776 53.050 0.065 0.000 1.143 294 N CB -0.735 37.775 38.487 0.038 0.000 1.450 294 N HN 0.753 nan 8.380 nan 0.000 0.542 295 T N -4.119 110.464 114.554 0.049 0.000 2.912 295 T HA 0.216 4.568 4.350 0.002 0.000 0.288 295 T C 0.813 175.551 174.700 0.064 0.000 1.030 295 T CA -0.871 61.260 62.100 0.052 0.000 1.020 295 T CB 1.481 70.384 68.868 0.060 0.000 1.056 295 T HN 0.150 nan 8.240 nan 0.000 0.480 296 Y N 1.864 122.142 120.300 -0.036 0.000 2.097 296 Y HA -0.136 4.415 4.550 0.002 0.000 0.282 296 Y C 2.244 178.204 175.900 0.101 0.000 1.152 296 Y CA 2.187 60.296 58.100 0.015 0.000 1.136 296 Y CB -0.376 38.094 38.460 0.017 0.000 0.975 296 Y HN 0.815 nan 8.280 nan 0.000 0.498 297 E N 0.389 120.626 120.200 0.062 0.000 2.085 297 E HA -0.197 4.154 4.350 0.002 0.000 0.194 297 E C 2.126 178.688 176.600 -0.063 0.000 0.994 297 E CA 1.918 58.280 56.400 -0.064 0.000 0.801 297 E CB -0.206 29.515 29.700 0.033 0.000 0.743 297 E HN 0.641 nan 8.360 nan 0.000 0.453 298 E N -0.087 120.129 120.200 0.025 0.000 2.046 298 E HA -0.085 4.266 4.350 0.002 0.000 0.190 298 E C 2.079 178.758 176.600 0.132 0.000 0.982 298 E CA 0.816 57.271 56.400 0.091 0.000 0.800 298 E CB -0.130 29.648 29.700 0.129 0.000 0.756 298 E HN 0.265 nan 8.360 nan 0.000 0.449 299 A N 1.511 124.388 122.820 0.095 0.000 1.902 299 A HA -0.117 4.204 4.320 0.002 0.000 0.217 299 A C 2.374 180.021 177.584 0.105 0.000 1.181 299 A CA 1.702 53.746 52.037 0.011 0.000 0.623 299 A CB -0.625 18.383 19.000 0.014 0.000 0.818 299 A HN 0.291 nan 8.150 nan 0.000 0.443 300 A N -0.118 122.735 122.820 0.055 0.000 1.902 300 A HA 0.159 4.480 4.320 0.002 0.000 0.217 300 A C 2.507 180.110 177.584 0.031 0.000 1.181 300 A CA 2.111 54.097 52.037 -0.085 0.000 0.623 300 A CB -1.029 17.671 19.000 -0.500 0.000 0.818 300 A HN 1.070 nan 8.150 nan 0.000 0.443 301 A N -1.709 121.102 122.820 -0.015 0.000 1.933 301 A HA -0.107 4.215 4.320 0.002 0.000 0.218 301 A C 2.127 179.762 177.584 0.084 0.000 1.175 301 A CA 1.647 53.713 52.037 0.049 0.000 0.628 301 A CB -0.777 18.236 19.000 0.020 0.000 0.814 301 A HN 0.706 nan 8.150 nan 0.000 0.444 302 Y N 0.482 120.760 120.300 -0.036 0.000 2.181 302 Y HA -0.178 4.373 4.550 0.002 0.000 0.288 302 Y C 2.001 177.801 175.900 -0.167 0.000 1.146 302 Y CA 1.807 59.855 58.100 -0.086 0.000 1.164 302 Y CB -0.216 38.175 38.460 -0.115 0.000 0.982 302 Y HN 0.276 nan 8.280 nan 0.000 0.515 303 I N 0.117 120.646 120.570 -0.069 0.000 2.226 303 I HA -0.340 3.831 4.170 0.002 0.000 0.245 303 I C 2.599 178.712 176.117 -0.007 0.000 1.100 303 I CA 1.767 63.024 61.300 -0.072 0.000 1.374 303 I CB -0.551 37.458 38.000 0.016 0.000 1.057 303 I HN 0.339 nan 8.210 nan 0.000 0.413 304 Q N 0.559 120.356 119.800 -0.004 0.000 2.061 304 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 304 Q C 2.488 178.469 176.000 -0.032 0.000 0.984 304 Q CA 2.375 58.168 55.803 -0.017 0.000 0.846 304 Q CB -0.133 28.668 28.738 0.104 0.000 0.902 304 Q HN 0.569 nan 8.270 nan 0.000 0.421 305 C N 1.007 120.253 119.300 -0.090 0.000 2.435 305 C HA -0.058 4.403 4.460 0.002 0.000 0.279 305 C C 2.625 177.501 174.990 -0.191 0.000 1.321 305 C CA 0.339 59.278 59.018 -0.131 0.000 1.752 305 C CB -0.718 26.929 27.740 -0.154 0.000 1.959 305 C HN 0.585 nan 8.230 nan 0.000 0.500 306 Q N -0.097 119.518 119.800 -0.308 0.000 2.124 306 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 306 Q C 1.918 177.783 176.000 -0.225 0.000 0.977 306 Q CA 1.643 57.234 55.803 -0.353 0.000 0.850 306 Q CB -0.445 27.974 28.738 -0.530 0.000 0.901 306 Q HN 0.718 nan 8.270 nan 0.000 0.429 307 F N 1.146 120.983 119.950 -0.189 0.000 2.187 307 F HA -0.050 4.478 4.527 0.002 0.000 0.295 307 F C 2.281 178.026 175.800 -0.091 0.000 1.091 307 F CA 0.858 58.738 58.000 -0.200 0.000 1.308 307 F CB -0.037 38.692 39.000 -0.451 0.000 1.030 307 F HN 0.095 nan 8.300 nan 0.000 0.487 308 E N -0.257 119.989 120.200 0.077 0.000 2.204 308 E HA -0.257 4.095 4.350 0.002 0.000 0.195 308 E C 1.354 177.989 176.600 0.058 0.000 0.990 308 E CA 1.301 57.747 56.400 0.077 0.000 0.821 308 E CB -0.247 29.459 29.700 0.011 0.000 0.750 308 E HN 0.357 nan 8.360 nan 0.000 0.477 309 D N 0.400 120.801 120.400 0.003 0.000 2.310 309 D HA -0.092 4.549 4.640 0.002 0.000 0.212 309 D C 1.644 177.943 176.300 -0.002 0.000 0.965 309 D CA 0.528 54.515 54.000 -0.022 0.000 0.879 309 D CB 0.096 40.853 40.800 -0.072 0.000 0.921 309 D HN 0.105 nan 8.370 nan 0.000 0.510 310 L N -0.143 121.104 121.223 0.040 0.000 2.376 310 L HA -0.025 4.316 4.340 0.002 0.000 0.219 310 L C 0.915 177.794 176.870 0.016 0.000 1.133 310 L CA -0.046 54.817 54.840 0.038 0.000 0.816 310 L CB -0.623 41.496 42.059 0.100 0.000 0.933 310 L HN 0.038 nan 8.230 nan 0.000 0.449 311 N N 1.266 119.990 118.700 0.041 0.000 2.438 311 N HA -0.058 4.683 4.740 0.002 0.000 0.267 311 N C 0.637 176.133 175.510 -0.024 0.000 1.222 311 N CA 0.662 53.704 53.050 -0.013 0.000 0.930 311 N CB 0.784 39.279 38.487 0.014 0.000 1.083 311 N HN 0.049 nan 8.380 nan 0.000 0.476 312 K N 2.479 122.856 120.400 -0.038 0.000 2.400 312 K HA 0.134 4.455 4.320 0.002 0.000 0.194 312 K C 0.239 176.823 176.600 -0.026 0.000 1.033 312 K CA 0.511 56.781 56.287 -0.029 0.000 1.021 312 K CB 0.373 32.856 32.500 -0.028 0.000 0.808 312 K HN 0.493 nan 8.250 nan 0.000 0.505 313 R N 0.430 120.911 120.500 -0.031 0.000 3.039 313 R HA 0.175 4.517 4.340 0.002 0.000 0.336 313 R C 0.661 176.943 176.300 -0.029 0.000 1.258 313 R CA -0.168 55.916 56.100 -0.028 0.000 1.125 313 R CB 0.249 30.530 30.300 -0.030 0.000 1.427 313 R HN -0.022 nan 8.270 nan 0.000 0.588 314 K N 0.851 121.235 120.400 -0.027 0.000 2.189 314 K HA -0.215 4.106 4.320 0.002 0.000 0.207 314 K C 0.757 177.340 176.600 -0.028 0.000 1.046 314 K CA 1.560 57.830 56.287 -0.028 0.000 0.928 314 K CB 0.103 32.590 32.500 -0.022 0.000 0.720 314 K HN 0.282 nan 8.250 nan 0.000 0.458 315 D N -1.056 119.330 120.400 -0.023 0.000 2.271 315 D HA -0.049 4.593 4.640 0.002 0.000 0.206 315 D C 1.621 177.909 176.300 -0.019 0.000 0.967 315 D CA 1.330 55.318 54.000 -0.019 0.000 0.867 315 D CB 0.347 41.139 40.800 -0.014 0.000 0.960 315 D HN 0.345 nan 8.370 nan 0.000 0.509 316 T N -2.525 112.016 114.554 -0.021 0.000 3.044 316 T HA 0.226 4.577 4.350 0.002 0.000 0.260 316 T C 0.560 175.246 174.700 -0.024 0.000 1.019 316 T CA -0.369 61.720 62.100 -0.019 0.000 0.921 316 T CB 0.787 69.645 68.868 -0.017 0.000 1.053 316 T HN -0.162 nan 8.240 nan 0.000 0.533 317 K N 1.097 121.476 120.400 -0.035 0.000 2.565 317 K HA 0.360 4.682 4.320 0.002 0.000 0.249 317 K C -1.149 175.402 176.600 -0.080 0.000 0.958 317 K CA -0.432 55.827 56.287 -0.046 0.000 0.806 317 K CB 1.553 34.027 32.500 -0.044 0.000 1.194 317 K HN -0.044 nan 8.250 nan 0.000 0.434 318 E N 3.655 123.781 120.200 -0.124 0.000 2.283 318 E HA 0.376 4.728 4.350 0.002 0.000 0.271 318 E C -0.543 175.826 176.600 -0.386 0.000 1.031 318 E CA -0.547 55.690 56.400 -0.271 0.000 0.868 318 E CB 1.398 30.878 29.700 -0.367 0.000 1.094 318 E HN 0.549 nan 8.360 nan 0.000 0.401 319 I N 2.881 123.202 120.570 -0.414 0.000 2.466 319 I HA 0.194 4.366 4.170 0.002 0.000 0.289 319 I C -1.073 174.790 176.117 -0.424 0.000 1.026 319 I CA -0.848 60.281 61.300 -0.285 0.000 1.078 319 I CB 1.115 39.105 38.000 -0.018 0.000 1.249 319 I HN 0.348 nan 8.210 nan 0.000 0.429 320 Y N 4.029 124.377 120.300 0.080 0.000 2.434 320 Y HA 0.346 4.898 4.550 0.003 0.000 0.341 320 Y C 0.511 176.460 175.900 0.080 0.000 0.965 320 Y CA -0.630 57.515 58.100 0.075 0.000 1.205 320 Y CB 1.069 39.615 38.460 0.144 0.000 1.121 320 Y HN 0.373 nan 8.280 nan 0.000 0.507 321 T N 4.240 118.819 114.554 0.042 0.000 2.829 321 T HA 0.397 4.748 4.350 0.002 0.000 0.282 321 T C -0.625 173.974 174.700 -0.168 0.000 0.990 321 T CA -0.676 61.406 62.100 -0.030 0.000 1.028 321 T CB 0.411 69.215 68.868 -0.108 0.000 0.951 321 T HN 0.526 nan 8.240 nan 0.000 0.460 322 H N 1.332 120.432 119.070 0.050 0.000 2.806 322 H HA 0.358 4.915 4.556 0.002 0.000 0.367 322 H C -1.212 174.002 175.328 -0.190 0.000 1.136 322 H CA -0.648 55.421 56.048 0.036 0.000 1.178 322 H CB 1.533 31.303 29.762 0.013 0.000 1.718 322 H HN 0.452 nan 8.280 nan 0.000 0.540 323 F N 1.767 121.729 119.950 0.019 0.000 2.415 323 F HA 0.321 4.849 4.527 0.002 0.000 0.348 323 F C 0.884 176.639 175.800 -0.076 0.000 1.119 323 F CA -0.342 57.643 58.000 -0.025 0.000 1.069 323 F CB 1.713 40.731 39.000 0.030 0.000 1.124 323 F HN 0.391 nan 8.300 nan 0.000 0.472 324 T N -0.743 113.797 114.554 -0.023 0.000 2.901 324 T HA 0.496 4.848 4.350 0.002 0.000 0.293 324 T C -1.313 173.370 174.700 -0.029 0.000 1.084 324 T CA -0.947 61.088 62.100 -0.107 0.000 1.008 324 T CB 1.579 70.218 68.868 -0.383 0.000 1.170 324 T HN 0.695 nan 8.240 nan 0.000 0.509 325 C N 2.247 121.523 119.300 -0.040 0.000 2.521 325 C HA 0.777 5.238 4.460 0.002 0.000 0.291 325 C C 1.837 176.797 174.990 -0.051 0.000 1.074 325 C CA 0.003 59.009 59.018 -0.020 0.000 1.495 325 C CB -1.250 26.485 27.740 -0.008 0.000 1.862 325 C HN 1.133 nan 8.230 nan 0.000 0.418 326 A N 3.413 126.204 122.820 -0.048 0.000 2.032 326 A HA -0.144 4.178 4.320 0.002 0.000 0.221 326 A C 2.072 179.610 177.584 -0.077 0.000 1.165 326 A CA 2.592 54.599 52.037 -0.051 0.000 0.645 326 A CB -0.571 18.416 19.000 -0.021 0.000 0.807 326 A HN 1.115 nan 8.150 nan 0.000 0.453 327 T N -2.999 111.503 114.554 -0.087 0.000 3.100 327 T HA 0.075 4.426 4.350 0.002 0.000 0.253 327 T C 0.408 175.047 174.700 -0.102 0.000 1.118 327 T CA 0.464 62.492 62.100 -0.120 0.000 1.058 327 T CB -0.085 68.688 68.868 -0.159 0.000 0.953 327 T HN 0.302 nan 8.240 nan 0.000 0.515 328 D N 1.632 121.987 120.400 -0.074 0.000 2.396 328 D HA 0.250 4.892 4.640 0.002 0.000 0.225 328 D C 0.910 177.177 176.300 -0.055 0.000 1.121 328 D CA -0.131 53.837 54.000 -0.054 0.000 0.853 328 D CB 1.437 42.217 40.800 -0.034 0.000 1.043 328 D HN 0.012 nan 8.370 nan 0.000 0.500 329 T N 3.152 117.668 114.554 -0.063 0.000 2.720 329 T HA -0.174 4.177 4.350 0.002 0.000 0.268 329 T C 1.733 176.407 174.700 -0.044 0.000 1.037 329 T CA 1.035 63.085 62.100 -0.083 0.000 1.144 329 T CB 0.145 68.956 68.868 -0.095 0.000 0.864 329 T HN 0.410 nan 8.240 nan 0.000 0.444 330 K N 1.109 121.521 120.400 0.020 0.000 2.097 330 K HA -0.112 4.210 4.320 0.002 0.000 0.206 330 K C 2.388 179.129 176.600 0.235 0.000 1.049 330 K CA 1.137 57.508 56.287 0.141 0.000 0.933 330 K CB -0.194 32.395 32.500 0.148 0.000 0.717 330 K HN 0.320 nan 8.250 nan 0.000 0.442 331 N N 0.332 119.094 118.700 0.104 0.000 2.084 331 N HA -0.151 4.590 4.740 0.002 0.000 0.190 331 N C 1.715 177.265 175.510 0.067 0.000 1.030 331 N CA 1.492 54.593 53.050 0.085 0.000 0.849 331 N CB 0.056 38.548 38.487 0.008 0.000 1.012 331 N HN -0.003 nan 8.380 nan 0.000 0.423 332 V N 1.494 121.401 119.914 -0.011 0.000 2.407 332 V HA -0.203 3.919 4.120 0.002 0.000 0.248 332 V C 2.672 178.747 176.094 -0.032 0.000 1.055 332 V CA 1.703 63.971 62.300 -0.053 0.000 1.049 332 V CB -0.739 31.024 31.823 -0.099 0.000 0.662 332 V HN 0.437 nan 8.190 nan 0.000 0.455 333 Q N -0.349 119.407 119.800 -0.073 0.000 2.030 333 Q HA -0.232 4.110 4.340 0.002 0.000 0.204 333 Q C 2.151 178.057 176.000 -0.157 0.000 0.986 333 Q CA 2.291 57.981 55.803 -0.188 0.000 0.843 333 Q CB -0.219 28.346 28.738 -0.288 0.000 0.904 333 Q HN 0.586 nan 8.270 nan 0.000 0.420 334 F N -0.456 119.498 119.950 0.007 0.000 2.186 334 F HA -0.168 4.361 4.527 0.003 0.000 0.299 334 F C 2.279 178.099 175.800 0.034 0.000 1.090 334 F CA 0.827 58.849 58.000 0.037 0.000 1.307 334 F CB -0.317 38.699 39.000 0.026 0.000 1.019 334 F HN -0.039 nan 8.300 nan 0.000 0.489 335 V N -0.681 119.324 119.914 0.152 0.000 2.343 335 V HA -0.305 3.816 4.120 0.002 0.000 0.247 335 V C 2.121 178.211 176.094 -0.007 0.000 1.051 335 V CA 1.666 63.950 62.300 -0.027 0.000 1.036 335 V CB -0.714 30.989 31.823 -0.200 0.000 0.654 335 V HN 0.282 nan 8.190 nan 0.000 0.451 336 F N 0.830 120.762 119.950 -0.030 0.000 2.234 336 F HA -0.130 4.397 4.527 0.001 0.000 0.299 336 F C 2.228 178.095 175.800 0.113 0.000 1.087 336 F CA 1.645 59.663 58.000 0.031 0.000 1.340 336 F CB -0.286 38.684 39.000 -0.049 0.000 1.031 336 F HN 0.190 nan 8.300 nan 0.000 0.500 337 D N 0.221 120.705 120.400 0.139 0.000 2.087 337 D HA -0.210 4.431 4.640 0.002 0.000 0.192 337 D C 2.351 178.692 176.300 0.068 0.000 0.993 337 D CA 1.601 55.712 54.000 0.184 0.000 0.828 337 D CB -0.347 40.529 40.800 0.128 0.000 0.968 337 D HN 0.326 nan 8.370 nan 0.000 0.448 338 A N 0.497 123.353 122.820 0.061 0.000 1.908 338 A HA -0.163 4.158 4.320 0.002 0.000 0.218 338 A C 2.642 180.221 177.584 -0.008 0.000 1.181 338 A CA 1.666 53.743 52.037 0.067 0.000 0.627 338 A CB -0.877 18.218 19.000 0.160 0.000 0.818 338 A HN 0.214 nan 8.150 nan 0.000 0.445 339 V N 0.653 120.499 119.914 -0.113 0.000 2.343 339 V HA -0.252 3.869 4.120 0.002 0.000 0.247 339 V C 3.009 178.980 176.094 -0.205 0.000 1.051 339 V CA 2.505 64.712 62.300 -0.155 0.000 1.036 339 V CB -1.368 30.350 31.823 -0.176 0.000 0.654 339 V HN 0.861 nan 8.190 nan 0.000 0.451 340 T N -2.529 111.859 114.554 -0.276 0.000 2.881 340 T HA -0.207 4.144 4.350 0.002 0.000 0.270 340 T C 1.489 176.137 174.700 -0.087 0.000 1.068 340 T CA 1.528 63.540 62.100 -0.148 0.000 1.131 340 T CB -0.422 68.433 68.868 -0.022 0.000 0.871 340 T HN 0.407 nan 8.240 nan 0.000 0.479 341 D N 1.167 121.521 120.400 -0.077 0.000 2.144 341 D HA -0.004 4.637 4.640 0.002 0.000 0.200 341 D C 2.219 178.463 176.300 -0.092 0.000 0.978 341 D CA 0.588 54.550 54.000 -0.064 0.000 0.833 341 D CB -0.383 40.401 40.800 -0.026 0.000 0.961 341 D HN 0.324 nan 8.370 nan 0.000 0.470 342 V N 1.120 120.953 119.914 -0.135 0.000 2.759 342 V HA -0.118 4.003 4.120 0.002 0.000 0.256 342 V C 1.545 177.514 176.094 -0.210 0.000 1.080 342 V CA 0.706 62.861 62.300 -0.243 0.000 1.101 342 V CB -0.198 31.356 31.823 -0.447 0.000 0.698 342 V HN 0.112 nan 8.190 nan 0.000 0.477 343 I N 0.000 120.483 120.570 -0.145 0.000 2.984 343 I HA 0.000 4.171 4.170 0.002 0.000 0.288 343 I CA 0.000 61.236 61.300 -0.107 0.000 1.566 343 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 343 I HN 0.000 nan 8.210 nan 0.000 0.494