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 3clq_1_A DATA FIRST_RESID 55 DATA SEQUENCE NAPTLYEKIQ QANEEAVTRI IQSKPILVGF DKAINVXPDX TETTILHAGP DATA SEQUENCE PITYENXCGP XKGAVQGALV FEGLAKDLAD ADRVARSGAI TFSPCHEHDA DATA SEQUENCE VGSXAGVTSP NXYVHIIKNE TYGNTAFTNL SEQLAKVLRF GANDQSVVDR DATA SEQUENCE LIWXRDVLGP LLHDAXTFCP EGIDLRLXLS QALHXGDECH NRNVAGSTLL DATA SEQUENCE VQALTPYXVQ TDFSREQLKE VFEFLGSSDY FSGPTWXGAA KCALDAGHNV DATA SEQUENCE ENSTIVTTXC RNGVEFGIRV SGIGGNHWFT GPAQRVIGPX FAGYTQEDAG DATA SEQUENCE LDXGDSAITE TYGVGGFAXA AAPAIVPLVG GTVAEALNYS KEXLEITTKE DATA SEQUENCE NPNVTIPVLD FXGIPTGIDV LKVLETGXLP VINTAIAHKE PGIGXIGAGL DATA SEQUENCE TNPPANVFNE ALKALVATIN 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 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.513 175.510 0.006 0.000 1.280 55 N CA 0.000 53.053 53.050 0.005 0.000 0.885 55 N CB 0.000 38.490 38.487 0.005 0.000 1.341 56 A N 2.245 125.069 122.820 0.006 0.000 2.483 56 A HA 0.396 4.716 4.320 -0.000 0.000 0.238 56 A C -1.826 175.764 177.584 0.010 0.000 1.070 56 A CA -0.428 51.613 52.037 0.007 0.000 0.770 56 A CB -0.166 18.838 19.000 0.006 0.000 1.008 56 A HN 0.420 nan 8.150 nan 0.000 0.497 57 P HA 0.244 nan 4.420 nan 0.000 0.285 57 P C 0.055 177.368 177.300 0.022 0.000 1.259 57 P CA -0.173 62.936 63.100 0.015 0.000 0.794 57 P CB 0.909 32.613 31.700 0.008 0.000 0.940 58 T N 1.349 115.924 114.554 0.036 0.000 2.856 58 T HA 0.020 4.370 4.350 -0.000 0.000 0.306 58 T C 1.361 176.095 174.700 0.057 0.000 1.062 58 T CA -0.399 61.732 62.100 0.051 0.000 1.083 58 T CB 0.100 69.011 68.868 0.072 0.000 0.984 58 T HN 0.445 nan 8.240 nan 0.000 0.542 59 L N 3.900 125.162 121.223 0.065 0.000 2.017 59 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 59 L C 2.232 179.149 176.870 0.078 0.000 1.073 59 L CA 1.662 56.537 54.840 0.058 0.000 0.745 59 L CB -0.721 41.373 42.059 0.057 0.000 0.894 59 L HN 0.910 nan 8.230 nan 0.000 0.432 60 Y N 0.680 120.979 120.300 -0.002 0.000 2.274 60 Y HA -0.294 4.256 4.550 -0.000 0.000 0.290 60 Y C 2.526 178.426 175.900 -0.001 0.000 1.145 60 Y CA 2.135 60.234 58.100 -0.001 0.000 1.203 60 Y CB -0.111 38.349 38.460 -0.001 0.000 0.984 60 Y HN 0.452 nan 8.280 nan 0.000 0.533 61 E N -0.015 120.226 120.200 0.067 0.000 2.107 61 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 61 E C 2.055 178.623 176.600 -0.054 0.000 0.982 61 E CA 0.939 57.340 56.400 0.002 0.000 0.809 61 E CB -0.003 29.729 29.700 0.054 0.000 0.756 61 E HN 0.461 nan 8.360 nan 0.000 0.459 62 K N 0.311 120.687 120.400 -0.039 0.000 2.020 62 K HA -0.170 4.149 4.320 -0.000 0.000 0.212 62 K C 2.145 178.694 176.600 -0.085 0.000 1.050 62 K CA 1.702 57.960 56.287 -0.048 0.000 0.929 62 K CB -0.164 32.319 32.500 -0.030 0.000 0.714 62 K HN 0.203 nan 8.250 nan 0.000 0.443 63 I N 0.813 121.305 120.570 -0.129 0.000 2.226 63 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 63 I C 2.385 178.388 176.117 -0.191 0.000 1.100 63 I CA 1.015 62.218 61.300 -0.161 0.000 1.374 63 I CB -0.159 37.715 38.000 -0.210 0.000 1.057 63 I HN 0.151 nan 8.210 nan 0.000 0.413 64 Q N 0.325 119.966 119.800 -0.264 0.000 2.096 64 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 64 Q C 2.224 178.160 176.000 -0.107 0.000 0.982 64 Q CA 1.543 57.224 55.803 -0.204 0.000 0.850 64 Q CB -0.319 28.298 28.738 -0.202 0.000 0.901 64 Q HN 0.413 nan 8.270 nan 0.000 0.422 65 Q N -0.723 119.026 119.800 -0.085 0.000 2.046 65 Q HA -0.011 4.328 4.340 -0.000 0.000 0.200 65 Q C 1.992 177.962 176.000 -0.051 0.000 0.975 65 Q CA 1.453 57.225 55.803 -0.052 0.000 0.836 65 Q CB -0.400 28.315 28.738 -0.039 0.000 0.896 65 Q HN 0.398 nan 8.270 nan 0.000 0.428 66 A N 1.704 124.489 122.820 -0.060 0.000 1.883 66 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 66 A C 1.837 179.391 177.584 -0.050 0.000 1.186 66 A CA 1.734 53.739 52.037 -0.054 0.000 0.624 66 A CB -0.553 18.413 19.000 -0.057 0.000 0.822 66 A HN 0.337 nan 8.150 nan 0.000 0.444 67 N N -0.381 118.285 118.700 -0.057 0.000 2.223 67 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 67 N C 1.654 177.146 175.510 -0.031 0.000 1.016 67 N CA 1.528 54.553 53.050 -0.042 0.000 0.863 67 N CB -0.317 38.139 38.487 -0.051 0.000 0.983 67 N HN 0.718 nan 8.380 nan 0.000 0.429 68 E N 1.365 121.545 120.200 -0.034 0.000 2.072 68 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 68 E C 1.820 178.410 176.600 -0.016 0.000 0.985 68 E CA 1.146 57.534 56.400 -0.020 0.000 0.801 68 E CB -0.092 29.597 29.700 -0.019 0.000 0.750 68 E HN 0.479 nan 8.360 nan 0.000 0.452 69 E N -0.179 120.006 120.200 -0.026 0.000 2.028 69 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 69 E C 1.993 178.568 176.600 -0.042 0.000 0.988 69 E CA 1.280 57.662 56.400 -0.030 0.000 0.799 69 E CB -0.361 29.316 29.700 -0.038 0.000 0.755 69 E HN 0.301 nan 8.360 nan 0.000 0.447 70 A N 0.888 123.683 122.820 -0.042 0.000 1.873 70 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 70 A C 2.500 180.069 177.584 -0.025 0.000 1.193 70 A CA 1.823 53.836 52.037 -0.041 0.000 0.629 70 A CB -1.113 17.873 19.000 -0.024 0.000 0.826 70 A HN 0.316 nan 8.150 nan 0.000 0.447 71 V N -0.358 119.550 119.914 -0.010 0.000 2.548 71 V HA -0.154 3.965 4.120 -0.000 0.000 0.249 71 V C 2.546 178.648 176.094 0.013 0.000 1.055 71 V CA 2.766 65.067 62.300 0.002 0.000 1.065 71 V CB -0.863 30.961 31.823 0.001 0.000 0.681 71 V HN 0.666 nan 8.190 nan 0.000 0.462 72 T N 0.618 115.181 114.554 0.015 0.000 2.684 72 T HA -0.239 4.110 4.350 -0.000 0.000 0.267 72 T C 1.903 176.650 174.700 0.079 0.000 1.036 72 T CA 2.098 64.225 62.100 0.045 0.000 1.148 72 T CB -0.304 68.591 68.868 0.045 0.000 0.863 72 T HN 0.547 nan 8.240 nan 0.000 0.436 73 R N 0.492 120.998 120.500 0.009 0.000 2.096 73 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 73 R C 2.473 178.821 176.300 0.081 0.000 1.127 73 R CA 1.211 57.273 56.100 -0.062 0.000 0.968 73 R CB -0.625 29.418 30.300 -0.429 0.000 0.861 73 R HN 0.395 nan 8.270 nan 0.000 0.440 74 I N 0.850 121.453 120.570 0.056 0.000 2.179 74 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 74 I C 2.335 178.545 176.117 0.155 0.000 1.088 74 I CA 1.472 62.840 61.300 0.114 0.000 1.357 74 I CB -0.228 37.816 38.000 0.074 0.000 1.051 74 I HN 0.106 nan 8.210 nan 0.000 0.409 75 I N 0.045 120.672 120.570 0.095 0.000 2.394 75 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 75 I C 2.176 178.372 176.117 0.131 0.000 1.136 75 I CA 1.366 62.715 61.300 0.081 0.000 1.425 75 I CB -0.235 37.788 38.000 0.038 0.000 1.079 75 I HN 0.312 nan 8.210 nan 0.000 0.425 76 Q N -0.171 119.734 119.800 0.175 0.000 2.425 76 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 76 Q C 0.572 176.663 176.000 0.151 0.000 0.933 76 Q CA -0.098 55.798 55.803 0.156 0.000 0.939 76 Q CB 0.395 29.232 28.738 0.166 0.000 1.044 76 Q HN 0.297 nan 8.270 nan 0.000 0.513 77 S N 1.422 117.268 115.700 0.243 0.000 2.549 77 S HA 0.078 4.548 4.470 -0.000 0.000 0.286 77 S C 0.043 174.710 174.600 0.112 0.000 1.314 77 S CA 0.272 58.595 58.200 0.206 0.000 1.062 77 S CB 0.468 63.814 63.200 0.244 0.000 0.865 77 S HN 0.112 nan 8.310 nan 0.000 0.498 78 K N 3.787 124.216 120.400 0.049 0.000 2.624 78 K HA 0.318 4.638 4.320 -0.000 0.000 0.200 78 K C -2.908 173.693 176.600 0.002 0.000 1.036 78 K CA -2.097 54.204 56.287 0.023 0.000 1.029 78 K CB 0.739 33.235 32.500 -0.007 0.000 1.317 78 K HN 0.241 nan 8.250 nan 0.000 0.555 79 P HA 0.035 nan 4.420 nan 0.000 0.266 79 P C -0.678 176.599 177.300 -0.038 0.000 1.215 79 P CA 0.015 63.093 63.100 -0.038 0.000 0.763 79 P CB 0.439 32.104 31.700 -0.059 0.000 0.806 80 I N 4.223 124.756 120.570 -0.063 0.000 2.404 80 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 80 I C 0.222 176.279 176.117 -0.101 0.000 0.992 80 I CA -1.165 60.099 61.300 -0.060 0.000 1.149 80 I CB 1.551 39.518 38.000 -0.054 0.000 1.315 80 I HN 0.203 nan 8.210 nan 0.000 0.446 81 L N 8.037 129.202 121.223 -0.096 0.000 2.385 81 L HA 0.143 4.483 4.340 -0.000 0.000 0.281 81 L C 0.864 177.633 176.870 -0.168 0.000 1.106 81 L CA 0.428 55.176 54.840 -0.155 0.000 0.856 81 L CB 0.773 42.759 42.059 -0.122 0.000 1.186 81 L HN 0.557 nan 8.230 nan 0.000 0.453 82 V N 2.630 122.420 119.914 -0.207 0.000 2.922 82 V HA 0.728 4.847 4.120 -0.000 0.000 0.242 82 V C 0.845 176.827 176.094 -0.187 0.000 1.094 82 V CA 0.868 63.066 62.300 -0.170 0.000 1.106 82 V CB -0.509 31.234 31.823 -0.133 0.000 0.799 82 V HN 0.841 nan 8.190 nan 0.000 0.474 83 G N -0.891 107.743 108.800 -0.277 0.000 2.578 83 G HA2 0.611 4.570 3.960 -0.000 0.000 0.302 83 G HA3 0.611 4.570 3.960 -0.000 0.000 0.302 83 G C -2.020 172.598 174.900 -0.470 0.000 1.243 83 G CA -0.672 44.300 45.100 -0.213 0.000 0.843 83 G HN 0.151 nan 8.290 nan 0.000 0.486 84 F N -0.186 119.807 119.950 0.072 0.000 2.619 84 F HA 0.721 5.248 4.527 -0.000 0.000 0.308 84 F C -0.663 175.332 175.800 0.325 0.000 1.097 84 F CA -0.528 57.568 58.000 0.161 0.000 0.953 84 F CB 3.093 42.165 39.000 0.119 0.000 1.287 84 F HN 0.454 nan 8.300 nan 0.000 0.446 85 D N 0.843 121.494 120.400 0.418 0.000 2.694 85 D HA 0.181 4.821 4.640 -0.000 0.000 0.260 85 D C -1.436 174.649 176.300 -0.357 0.000 1.250 85 D CA -0.743 53.317 54.000 0.100 0.000 0.763 85 D CB 2.251 43.124 40.800 0.122 0.000 1.311 85 D HN 0.412 nan 8.370 nan 0.000 0.420 86 K N 0.972 120.933 120.400 -0.732 0.000 2.448 86 K HA 0.319 4.639 4.320 -0.000 0.000 0.278 86 K C 1.106 177.528 176.600 -0.297 0.000 1.009 86 K CA 0.283 56.201 56.287 -0.614 0.000 0.995 86 K CB 0.838 33.036 32.500 -0.504 0.000 0.917 86 K HN 0.440 nan 8.250 nan 0.000 0.481 87 A N 3.905 126.594 122.820 -0.219 0.000 1.896 87 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 87 A C 2.005 179.458 177.584 -0.218 0.000 1.206 87 A CA 1.958 53.869 52.037 -0.210 0.000 0.647 87 A CB -0.550 18.358 19.000 -0.153 0.000 0.828 87 A HN 0.821 nan 8.150 nan 0.000 0.455 88 I N 0.515 120.980 120.570 -0.175 0.000 2.248 88 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 88 I C 1.457 177.488 176.117 -0.143 0.000 1.107 88 I CA 1.839 63.050 61.300 -0.148 0.000 1.373 88 I CB -0.465 37.458 38.000 -0.128 0.000 1.055 88 I HN 0.303 nan 8.210 nan 0.000 0.418 89 N N -0.637 117.971 118.700 -0.154 0.000 2.494 89 N HA 0.061 4.801 4.740 -0.000 0.000 0.182 89 N C 0.327 175.777 175.510 -0.100 0.000 1.076 89 N CA 0.405 53.385 53.050 -0.117 0.000 0.908 89 N CB 0.389 38.806 38.487 -0.116 0.000 0.967 89 N HN 0.247 nan 8.380 nan 0.000 0.449 96 E N 0.659 120.807 120.200 -0.086 0.000 2.515 96 E HA 0.005 4.354 4.350 -0.000 0.000 0.201 96 E C 0.999 177.536 176.600 -0.105 0.000 1.071 96 E CA 1.331 57.675 56.400 -0.094 0.000 0.880 96 E CB -0.185 29.463 29.700 -0.086 0.000 0.828 96 E HN 0.796 nan 8.360 nan 0.000 0.540 97 T N -2.164 112.322 114.554 -0.114 0.000 3.200 97 T HA 0.113 4.463 4.350 -0.000 0.000 0.284 97 T C 0.413 174.994 174.700 -0.198 0.000 1.009 97 T CA -0.475 61.539 62.100 -0.144 0.000 0.907 97 T CB 0.464 69.254 68.868 -0.129 0.000 1.120 97 T HN -0.214 nan 8.240 nan 0.000 0.534 98 T N 3.656 118.104 114.554 -0.177 0.000 2.806 98 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 98 T C -0.414 174.158 174.700 -0.212 0.000 0.966 98 T CA -0.455 61.519 62.100 -0.210 0.000 1.060 98 T CB 0.776 69.540 68.868 -0.174 0.000 0.927 98 T HN 0.174 nan 8.240 nan 0.000 0.485 99 I N 4.267 124.681 120.570 -0.260 0.000 2.418 99 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 99 I C -0.057 176.074 176.117 0.024 0.000 1.008 99 I CA -0.803 60.435 61.300 -0.102 0.000 1.104 99 I CB 1.443 39.412 38.000 -0.051 0.000 1.264 99 I HN 0.493 nan 8.210 nan 0.000 0.438 100 L N 6.503 127.718 121.223 -0.013 0.000 2.379 100 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 100 L C -0.260 176.655 176.870 0.076 0.000 1.084 100 L CA -0.704 54.106 54.840 -0.050 0.000 0.802 100 L CB 1.133 43.083 42.059 -0.182 0.000 1.175 100 L HN 0.691 nan 8.230 nan 0.000 0.448 101 H N -0.274 118.820 119.070 0.039 0.000 2.977 101 H HA 0.808 5.364 4.556 -0.000 0.000 0.350 101 H C -0.862 174.458 175.328 -0.013 0.000 1.238 101 H CA -0.942 55.117 56.048 0.019 0.000 1.124 101 H CB 1.127 30.903 29.762 0.023 0.000 1.866 101 H HN 0.668 nan 8.280 nan 0.000 0.550 102 A N 0.567 123.462 122.820 0.125 0.000 2.304 102 A HA 0.677 4.997 4.320 -0.000 0.000 0.271 102 A C 1.017 178.662 177.584 0.102 0.000 1.091 102 A CA 0.309 52.378 52.037 0.053 0.000 0.812 102 A CB -0.743 18.266 19.000 0.016 0.000 1.056 102 A HN 1.863 nan 8.150 nan 0.000 0.489 103 G N 0.295 109.091 108.800 -0.006 0.000 2.757 103 G HA2 0.001 3.961 3.960 -0.000 0.000 0.638 103 G HA3 0.001 3.961 3.960 -0.000 0.000 0.638 103 G C -2.942 171.766 174.900 -0.320 0.000 1.344 103 G CA -0.337 44.681 45.100 -0.138 0.000 0.855 103 G HN 0.832 nan 8.290 nan 0.000 0.537 104 P HA 0.388 nan 4.420 nan 0.000 0.275 104 P C -2.568 174.427 177.300 -0.508 0.000 1.266 104 P CA -1.181 61.261 63.100 -1.096 0.000 0.793 104 P CB -0.375 30.732 31.700 -0.989 0.000 1.074 105 P HA 0.237 nan 4.420 nan 0.000 0.266 105 P C -0.232 176.994 177.300 -0.123 0.000 1.195 105 P CA 0.774 63.784 63.100 -0.150 0.000 0.768 105 P CB 0.242 31.858 31.700 -0.139 0.000 0.838 106 I N 0.261 120.782 120.570 -0.082 0.000 2.842 106 I HA 0.287 4.457 4.170 -0.000 0.000 0.296 106 I C -0.675 175.345 176.117 -0.162 0.000 1.538 106 I CA -0.546 60.659 61.300 -0.159 0.000 0.994 106 I CB 2.093 39.944 38.000 -0.249 0.000 1.372 106 I HN 0.351 nan 8.210 nan 0.000 0.478 107 T N 2.112 116.587 114.554 -0.133 0.000 2.874 107 T HA 0.220 4.570 4.350 -0.000 0.000 0.281 107 T C 0.769 175.343 174.700 -0.210 0.000 0.994 107 T CA -0.028 62.013 62.100 -0.098 0.000 1.015 107 T CB 1.052 69.901 68.868 -0.032 0.000 1.028 107 T HN 0.648 nan 8.240 nan 0.000 0.523 108 Y N 1.575 121.658 120.300 -0.362 0.000 2.128 108 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 108 Y C 2.286 178.039 175.900 -0.245 0.000 1.154 108 Y CA 2.115 59.940 58.100 -0.458 0.000 1.149 108 Y CB -0.503 37.686 38.460 -0.452 0.000 0.976 108 Y HN 0.816 nan 8.280 nan 0.000 0.505 109 E N 0.701 120.856 120.200 -0.074 0.000 2.171 109 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 109 E C 0.576 177.053 176.600 -0.204 0.000 0.997 109 E CA 1.217 57.550 56.400 -0.112 0.000 0.810 109 E CB -0.290 29.403 29.700 -0.012 0.000 0.738 109 E HN 0.407 nan 8.360 nan 0.000 0.467 113 G N 1.613 110.366 108.800 -0.080 0.000 2.766 113 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.222 113 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.222 113 G C -1.440 173.441 174.900 -0.033 0.000 1.225 113 G CA 2.059 47.129 45.100 -0.049 0.000 0.784 113 G HN 0.821 nan 8.290 nan 0.000 0.631 117 G N 1.666 110.493 108.800 0.044 0.000 2.446 117 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 117 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 117 G C 1.501 176.452 174.900 0.084 0.000 1.168 117 G CA 1.543 46.683 45.100 0.068 0.000 0.771 117 G HN 0.350 nan 8.290 nan 0.000 0.551 118 A N 0.284 123.147 122.820 0.071 0.000 1.908 118 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 118 A C 2.703 180.357 177.584 0.117 0.000 1.181 118 A CA 2.420 54.504 52.037 0.077 0.000 0.627 118 A CB -0.867 18.164 19.000 0.051 0.000 0.818 118 A HN 1.001 nan 8.150 nan 0.000 0.445 119 V N -0.685 119.322 119.914 0.155 0.000 2.515 119 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 119 V C 2.074 178.284 176.094 0.194 0.000 1.058 119 V CA 2.484 64.919 62.300 0.224 0.000 1.064 119 V CB -0.831 31.200 31.823 0.346 0.000 0.675 119 V HN 0.672 nan 8.190 nan 0.000 0.461 120 Q N 0.882 120.787 119.800 0.175 0.000 2.084 120 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 120 Q C 2.369 178.438 176.000 0.116 0.000 0.978 120 Q CA 1.812 57.694 55.803 0.132 0.000 0.844 120 Q CB -0.726 28.087 28.738 0.126 0.000 0.898 120 Q HN 0.746 nan 8.270 nan 0.000 0.426 121 G N 0.816 109.685 108.800 0.114 0.000 2.418 121 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 121 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 121 G C 1.498 176.483 174.900 0.142 0.000 1.158 121 G CA 0.892 46.057 45.100 0.109 0.000 0.771 121 G HN 0.418 nan 8.290 nan 0.000 0.545 122 A N 0.344 123.254 122.820 0.149 0.000 1.898 122 A HA 0.127 4.446 4.320 -0.000 0.000 0.216 122 A C 2.318 180.028 177.584 0.210 0.000 1.181 122 A CA 1.244 53.401 52.037 0.199 0.000 0.620 122 A CB -0.388 18.716 19.000 0.172 0.000 0.819 122 A HN 0.281 nan 8.150 nan 0.000 0.442 123 L N -0.225 121.080 121.223 0.136 0.000 2.083 123 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 123 L C 2.565 179.476 176.870 0.068 0.000 1.083 123 L CA 1.339 56.225 54.840 0.076 0.000 0.752 123 L CB -0.948 41.139 42.059 0.047 0.000 0.899 123 L HN 0.224 nan 8.230 nan 0.000 0.433 124 V N -1.051 118.923 119.914 0.100 0.000 2.453 124 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 124 V C 2.291 178.457 176.094 0.120 0.000 1.048 124 V CA 1.424 63.778 62.300 0.089 0.000 1.049 124 V CB -0.713 31.166 31.823 0.093 0.000 0.672 124 V HN 0.398 nan 8.190 nan 0.000 0.457 125 F N 1.506 121.473 119.950 0.027 0.000 2.171 125 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 125 F C 2.276 178.084 175.800 0.014 0.000 1.090 125 F CA 1.672 59.689 58.000 0.028 0.000 1.293 125 F CB -0.150 38.874 39.000 0.040 0.000 1.013 125 F HN 0.135 nan 8.300 nan 0.000 0.486 126 E N 0.293 120.400 120.200 -0.154 0.000 2.427 126 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 126 E C 2.123 178.603 176.600 -0.200 0.000 1.028 126 E CA 0.881 57.120 56.400 -0.269 0.000 0.864 126 E CB -0.530 29.102 29.700 -0.113 0.000 0.813 126 E HN 0.599 nan 8.360 nan 0.000 0.514 127 G N 0.481 109.208 108.800 -0.122 0.000 2.217 127 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 127 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 127 G C 0.803 175.668 174.900 -0.058 0.000 0.990 127 G CA 0.302 45.351 45.100 -0.086 0.000 0.627 127 G HN 0.247 nan 8.290 nan 0.000 0.522 128 L N 1.157 122.347 121.223 -0.056 0.000 2.622 128 L HA 0.655 4.995 4.340 -0.000 0.000 0.233 128 L C 1.408 178.259 176.870 -0.030 0.000 1.156 128 L CA 1.295 56.106 54.840 -0.048 0.000 0.866 128 L CB -1.087 40.938 42.059 -0.056 0.000 0.980 128 L HN 1.208 nan 8.230 nan 0.000 0.448 129 A N -1.779 121.031 122.820 -0.016 0.000 2.565 129 A HA 0.410 4.730 4.320 -0.000 0.000 0.298 129 A C 0.749 178.336 177.584 0.005 0.000 1.062 129 A CA -0.621 51.414 52.037 -0.004 0.000 0.723 129 A CB 0.932 19.935 19.000 0.005 0.000 1.282 129 A HN 0.062 nan 8.150 nan 0.000 0.400 130 K N 0.125 120.528 120.400 0.005 0.000 2.217 130 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 130 K C -0.148 176.464 176.600 0.021 0.000 1.051 130 K CA 1.829 58.123 56.287 0.010 0.000 0.952 130 K CB -0.016 32.488 32.500 0.006 0.000 0.736 130 K HN 0.898 nan 8.250 nan 0.000 0.453 131 D N -2.796 117.618 120.400 0.024 0.000 2.713 131 D HA 0.056 4.696 4.640 -0.000 0.000 0.306 131 D C 0.431 176.753 176.300 0.037 0.000 1.299 131 D CA -0.785 53.235 54.000 0.033 0.000 0.823 131 D CB 0.189 41.007 40.800 0.030 0.000 1.353 131 D HN -0.336 nan 8.370 nan 0.000 0.447 132 L N 0.602 121.852 121.223 0.045 0.000 1.976 132 L HA -0.143 4.196 4.340 -0.000 0.000 0.223 132 L C 2.687 179.586 176.870 0.049 0.000 1.081 132 L CA 3.079 57.951 54.840 0.053 0.000 0.784 132 L CB -1.427 40.663 42.059 0.052 0.000 0.896 132 L HN 0.782 nan 8.230 nan 0.000 0.438 133 A N -1.100 121.744 122.820 0.040 0.000 1.948 133 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 133 A C 2.135 179.737 177.584 0.030 0.000 1.177 133 A CA 2.239 54.298 52.037 0.036 0.000 0.636 133 A CB -0.886 18.131 19.000 0.028 0.000 0.815 133 A HN 0.539 nan 8.150 nan 0.000 0.449 134 D N -0.568 119.846 120.400 0.023 0.000 2.097 134 D HA 0.021 4.661 4.640 -0.000 0.000 0.197 134 D C 2.108 178.410 176.300 0.004 0.000 0.984 134 D CA 1.568 55.575 54.000 0.012 0.000 0.826 134 D CB -0.295 40.510 40.800 0.009 0.000 0.973 134 D HN 0.328 nan 8.370 nan 0.000 0.460 135 A N 0.266 123.094 122.820 0.013 0.000 1.917 135 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 135 A C 2.044 179.608 177.584 -0.033 0.000 1.182 135 A CA 2.302 54.340 52.037 0.003 0.000 0.633 135 A CB -1.034 17.988 19.000 0.037 0.000 0.819 135 A HN 0.432 nan 8.150 nan 0.000 0.448 136 D N -1.145 119.260 120.400 0.008 0.000 2.097 136 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 136 D C 2.163 178.435 176.300 -0.046 0.000 0.989 136 D CA 1.434 55.444 54.000 0.017 0.000 0.827 136 D CB -0.128 40.747 40.800 0.124 0.000 0.966 136 D HN 0.432 nan 8.370 nan 0.000 0.456 137 R N -0.031 120.462 120.500 -0.012 0.000 2.096 137 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 137 R C 2.136 178.406 176.300 -0.049 0.000 1.139 137 R CA 1.647 57.737 56.100 -0.017 0.000 0.952 137 R CB -0.428 29.870 30.300 -0.003 0.000 0.854 137 R HN 0.164 nan 8.270 nan 0.000 0.436 138 V N 1.045 120.923 119.914 -0.060 0.000 2.343 138 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 138 V C 2.512 178.542 176.094 -0.107 0.000 1.051 138 V CA 1.921 64.179 62.300 -0.069 0.000 1.036 138 V CB -0.777 31.011 31.823 -0.058 0.000 0.654 138 V HN 0.564 nan 8.190 nan 0.000 0.451 139 A N -0.241 122.459 122.820 -0.201 0.000 1.969 139 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 139 A C 2.311 179.765 177.584 -0.216 0.000 1.169 139 A CA 1.390 53.255 52.037 -0.287 0.000 0.635 139 A CB -0.446 18.022 19.000 -0.888 0.000 0.810 139 A HN 0.501 nan 8.150 nan 0.000 0.445 140 R N 0.237 120.620 120.500 -0.196 0.000 2.323 140 R HA -0.010 4.330 4.340 -0.000 0.000 0.198 140 R C 1.764 178.069 176.300 0.010 0.000 0.988 140 R CA 0.916 56.998 56.100 -0.029 0.000 1.041 140 R CB -0.066 30.252 30.300 0.030 0.000 0.926 140 R HN 0.700 nan 8.270 nan 0.000 0.476 141 S N -1.574 114.119 115.700 -0.012 0.000 2.524 141 S HA 0.141 4.611 4.470 -0.000 0.000 0.216 141 S C 1.473 176.077 174.600 0.005 0.000 0.987 141 S CA 0.343 58.540 58.200 -0.005 0.000 0.909 141 S CB 0.858 64.045 63.200 -0.021 0.000 0.781 141 S HN 0.402 nan 8.310 nan 0.000 0.521 142 G N 0.943 109.755 108.800 0.019 0.000 2.176 142 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.253 142 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.253 142 G C 0.990 175.882 174.900 -0.013 0.000 0.979 142 G CA 0.098 45.211 45.100 0.021 0.000 0.641 142 G HN 1.141 nan 8.290 nan 0.000 0.530 143 A N -0.393 122.406 122.820 -0.036 0.000 2.066 143 A HA 0.502 4.822 4.320 -0.000 0.000 0.218 143 A C 1.193 178.708 177.584 -0.116 0.000 1.157 143 A CA 1.218 53.216 52.037 -0.064 0.000 0.670 143 A CB -0.041 18.922 19.000 -0.062 0.000 0.804 143 A HN 0.545 nan 8.150 nan 0.000 0.453 144 I N 0.301 120.772 120.570 -0.165 0.000 2.488 144 I HA 0.280 4.449 4.170 -0.000 0.000 0.299 144 I C -0.293 175.598 176.117 -0.377 0.000 0.984 144 I CA 0.046 61.132 61.300 -0.356 0.000 1.250 144 I CB 1.148 38.792 38.000 -0.592 0.000 1.389 144 I HN -0.121 nan 8.210 nan 0.000 0.488 145 T N 6.062 120.372 114.554 -0.407 0.000 2.758 145 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 145 T C -0.413 174.071 174.700 -0.359 0.000 0.981 145 T CA -0.158 61.794 62.100 -0.247 0.000 0.965 145 T CB 0.297 69.092 68.868 -0.122 0.000 0.927 145 T HN 0.108 nan 8.240 nan 0.000 0.448 146 F N 1.647 121.631 119.950 0.056 0.000 2.470 146 F HA 0.727 5.254 4.527 -0.000 0.000 0.329 146 F C 0.802 176.686 175.800 0.140 0.000 1.072 146 F CA -0.622 57.449 58.000 0.119 0.000 0.989 146 F CB 2.007 41.090 39.000 0.139 0.000 1.193 146 F HN 0.472 nan 8.300 nan 0.000 0.481 147 S N 2.274 118.180 115.700 0.344 0.000 2.579 147 S HA 0.463 4.933 4.470 -0.000 0.000 0.290 147 S C -3.188 171.202 174.600 -0.351 0.000 1.123 147 S CA -1.206 57.042 58.200 0.081 0.000 0.894 147 S CB 1.569 64.791 63.200 0.036 0.000 1.095 147 S HN 0.164 nan 8.310 nan 0.000 0.450 148 P HA 0.268 nan 4.420 nan 0.000 0.271 148 P C 0.744 177.960 177.300 -0.139 0.000 1.216 148 P CA -0.419 62.411 63.100 -0.449 0.000 0.771 148 P CB 0.239 31.866 31.700 -0.122 0.000 0.864 149 C N 1.502 120.699 119.300 -0.172 0.000 2.375 149 C HA -0.219 4.241 4.460 -0.000 0.000 0.274 149 C C 2.285 177.298 174.990 0.038 0.000 1.190 149 C CA 1.353 60.327 59.018 -0.073 0.000 1.775 149 C CB -2.089 25.570 27.740 -0.135 0.000 2.067 149 C HN 0.757 nan 8.230 nan 0.000 0.463 150 H N 0.097 119.234 119.070 0.110 0.000 2.457 150 H HA -0.090 4.465 4.556 -0.000 0.000 0.297 150 H C 1.980 177.406 175.328 0.163 0.000 1.092 150 H CA 1.316 57.460 56.048 0.160 0.000 1.309 150 H CB -0.065 29.872 29.762 0.291 0.000 1.382 150 H HN 0.643 nan 8.280 nan 0.000 0.535 151 E N -0.404 119.993 120.200 0.329 0.000 2.489 151 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 151 E C 0.184 176.839 176.600 0.091 0.000 1.057 151 E CA 0.222 56.760 56.400 0.231 0.000 0.866 151 E CB 0.424 30.288 29.700 0.273 0.000 0.916 151 E HN 0.695 nan 8.360 nan 0.000 0.500 152 H N 0.430 119.539 119.070 0.066 0.000 2.649 152 H HA 0.065 4.621 4.556 -0.000 0.000 0.258 152 H C -0.600 174.788 175.328 0.101 0.000 1.165 152 H CA -0.212 55.863 56.048 0.045 0.000 1.006 152 H CB 0.630 30.385 29.762 -0.011 0.000 1.743 152 H HN 0.075 nan 8.280 nan 0.000 0.609 153 D N 0.491 120.993 120.400 0.169 0.000 2.870 153 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 153 D C 0.206 176.609 176.300 0.172 0.000 1.147 153 D CA 0.970 55.064 54.000 0.157 0.000 0.757 153 D CB -1.249 39.671 40.800 0.199 0.000 1.091 153 D HN 0.548 nan 8.370 nan 0.000 0.429 154 A N -0.735 122.132 122.820 0.079 0.000 2.486 154 A HA 0.875 5.195 4.320 -0.000 0.000 0.289 154 A C -0.268 177.171 177.584 -0.241 0.000 1.176 154 A CA -0.201 51.840 52.037 0.006 0.000 0.757 154 A CB 2.275 21.318 19.000 0.071 0.000 1.337 154 A HN 0.562 nan 8.150 nan 0.000 0.423 155 V N -2.202 117.580 119.914 -0.220 0.000 2.808 155 V HA 0.915 5.035 4.120 -0.000 0.000 0.308 155 V C -0.073 175.931 176.094 -0.150 0.000 1.099 155 V CA -0.025 62.098 62.300 -0.295 0.000 0.920 155 V CB 1.268 32.913 31.823 -0.298 0.000 1.014 155 V HN 1.672 nan 8.190 nan 0.000 0.425 156 G N 1.157 109.888 108.800 -0.114 0.000 2.513 156 G HA2 0.598 4.558 3.960 -0.000 0.000 0.317 156 G HA3 0.598 4.558 3.960 -0.000 0.000 0.317 156 G C -0.545 174.323 174.900 -0.053 0.000 1.277 156 G CA -0.253 44.808 45.100 -0.066 0.000 0.955 156 G HN 1.020 nan 8.290 nan 0.000 0.484 160 G N -0.172 108.604 108.800 -0.040 0.000 2.179 160 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.257 160 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.257 160 G C 0.299 175.212 174.900 0.022 0.000 1.010 160 G CA 0.412 45.502 45.100 -0.016 0.000 0.736 160 G HN 1.377 nan 8.290 nan 0.000 0.513 161 V N 1.018 120.956 119.914 0.041 0.000 2.521 161 V HA 0.523 4.642 4.120 -0.000 0.000 0.286 161 V C 0.686 176.812 176.094 0.054 0.000 1.034 161 V CA 0.951 63.300 62.300 0.082 0.000 1.045 161 V CB 1.346 33.230 31.823 0.101 0.000 0.974 161 V HN 0.389 nan 8.190 nan 0.000 0.480 162 T N 3.763 118.348 114.554 0.051 0.000 3.011 162 T HA 0.481 4.831 4.350 -0.000 0.000 0.303 162 T C -0.348 174.366 174.700 0.024 0.000 0.997 162 T CA -0.601 61.517 62.100 0.029 0.000 1.007 162 T CB 1.554 70.419 68.868 -0.004 0.000 1.017 162 T HN 0.826 nan 8.240 nan 0.000 0.443 163 S N 2.524 118.261 115.700 0.061 0.000 2.607 163 S HA 0.645 5.115 4.470 -0.000 0.000 0.303 163 S C -2.139 172.483 174.600 0.036 0.000 1.086 163 S CA -1.725 56.513 58.200 0.063 0.000 0.995 163 S CB 1.769 65.069 63.200 0.166 0.000 1.084 163 S HN 0.252 nan 8.310 nan 0.000 0.507 164 P HA -0.132 nan 4.420 nan 0.000 0.216 164 P C 0.156 177.418 177.300 -0.065 0.000 1.154 164 P CA 1.446 64.504 63.100 -0.070 0.000 0.865 164 P CB -0.174 31.471 31.700 -0.092 0.000 0.789 168 V N -1.685 118.409 119.914 0.300 0.000 3.007 168 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 168 V C -0.939 175.322 176.094 0.277 0.000 1.120 168 V CA -1.158 61.309 62.300 0.278 0.000 0.980 168 V CB 1.848 33.787 31.823 0.194 0.000 1.033 168 V HN 0.806 nan 8.190 nan 0.000 0.429 169 H N 2.327 121.452 119.070 0.092 0.000 2.848 169 H HA 0.552 5.107 4.556 -0.000 0.000 0.341 169 H C -0.179 175.055 175.328 -0.157 0.000 1.060 169 H CA 0.493 56.392 56.048 -0.247 0.000 1.444 169 H CB 0.603 30.220 29.762 -0.243 0.000 1.446 169 H HN 0.653 nan 8.280 nan 0.000 0.583 170 I N 5.011 125.453 120.570 -0.213 0.000 2.328 170 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 170 I C -0.313 175.629 176.117 -0.292 0.000 1.012 170 I CA -0.090 61.095 61.300 -0.191 0.000 1.195 170 I CB 0.673 38.634 38.000 -0.065 0.000 1.350 170 I HN 0.373 nan 8.210 nan 0.000 0.464 171 I N 6.731 127.088 120.570 -0.355 0.000 2.418 171 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 171 I C -0.221 175.734 176.117 -0.270 0.000 1.008 171 I CA -0.579 60.554 61.300 -0.278 0.000 1.104 171 I CB 1.688 39.533 38.000 -0.259 0.000 1.264 171 I HN 0.489 nan 8.210 nan 0.000 0.438 172 K N 4.722 125.010 120.400 -0.187 0.000 2.292 172 K HA 0.304 4.624 4.320 -0.000 0.000 0.257 172 K C -0.468 176.075 176.600 -0.096 0.000 0.940 172 K CA -0.820 55.379 56.287 -0.147 0.000 0.811 172 K CB 1.358 33.787 32.500 -0.119 0.000 1.120 172 K HN 0.416 nan 8.250 nan 0.000 0.428 173 N N 3.445 122.105 118.700 -0.067 0.000 2.400 173 N HA -0.072 4.668 4.740 -0.000 0.000 0.267 173 N C 0.780 176.269 175.510 -0.035 0.000 1.208 173 N CA 0.541 53.577 53.050 -0.022 0.000 0.951 173 N CB 0.800 39.311 38.487 0.041 0.000 1.227 173 N HN 0.734 nan 8.380 nan 0.000 0.488 174 E N 2.048 122.218 120.200 -0.051 0.000 2.136 174 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 174 E C 0.534 177.067 176.600 -0.112 0.000 1.019 174 E CA 1.856 58.215 56.400 -0.068 0.000 0.819 174 E CB 0.361 30.025 29.700 -0.060 0.000 0.739 174 E HN 0.602 nan 8.360 nan 0.000 0.458 175 T N -1.070 113.379 114.554 -0.175 0.000 2.814 175 T HA -0.077 4.273 4.350 -0.000 0.000 0.254 175 T C 0.928 175.357 174.700 -0.452 0.000 1.037 175 T CA 1.239 63.097 62.100 -0.403 0.000 1.143 175 T CB -0.216 68.255 68.868 -0.662 0.000 0.866 175 T HN 0.257 nan 8.240 nan 0.000 0.431 176 Y N 0.173 120.469 120.300 -0.007 0.000 2.481 176 Y HA 0.465 5.015 4.550 -0.000 0.000 0.247 176 Y C 1.901 177.793 175.900 -0.015 0.000 1.151 176 Y CA -0.352 57.743 58.100 -0.007 0.000 1.238 176 Y CB 0.224 38.683 38.460 -0.000 0.000 1.179 176 Y HN 0.359 nan 8.280 nan 0.000 0.524 177 G N 0.745 109.588 108.800 0.073 0.000 2.205 177 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 177 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 177 G C 0.272 175.181 174.900 0.015 0.000 0.980 177 G CA 0.297 45.415 45.100 0.029 0.000 0.632 177 G HN 0.450 nan 8.290 nan 0.000 0.533 178 N N 0.500 119.217 118.700 0.028 0.000 2.424 178 N HA 0.493 5.232 4.740 -0.000 0.000 0.257 178 N C -0.512 174.953 175.510 -0.074 0.000 1.250 178 N CA 0.604 53.648 53.050 -0.009 0.000 0.946 178 N CB 0.837 39.328 38.487 0.006 0.000 1.175 178 N HN 0.101 nan 8.380 nan 0.000 0.477 179 T N -0.348 114.130 114.554 -0.127 0.000 2.856 179 T HA 0.713 5.062 4.350 -0.000 0.000 0.283 179 T C -0.558 173.876 174.700 -0.443 0.000 1.008 179 T CA -0.590 61.327 62.100 -0.304 0.000 0.997 179 T CB 1.495 70.159 68.868 -0.341 0.000 0.992 179 T HN 0.813 nan 8.240 nan 0.000 0.454 180 A N 2.141 124.598 122.820 -0.605 0.000 2.423 180 A HA 0.956 5.276 4.320 -0.000 0.000 0.304 180 A C -1.634 175.477 177.584 -0.787 0.000 1.104 180 A CA -0.737 50.989 52.037 -0.517 0.000 0.757 180 A CB 1.068 19.904 19.000 -0.274 0.000 1.313 180 A HN 0.685 nan 8.150 nan 0.000 0.423 181 F N -0.487 119.416 119.950 -0.080 0.000 2.588 181 F HA 0.787 5.314 4.527 -0.000 0.000 0.310 181 F C 0.336 176.087 175.800 -0.082 0.000 1.082 181 F CA -0.318 57.645 58.000 -0.063 0.000 0.929 181 F CB 2.847 41.826 39.000 -0.035 0.000 1.254 181 F HN 0.587 nan 8.300 nan 0.000 0.455 182 T N 1.594 116.241 114.554 0.154 0.000 3.012 182 T HA 0.363 4.713 4.350 -0.000 0.000 0.330 182 T C -1.071 173.738 174.700 0.181 0.000 1.321 182 T CA -0.909 61.224 62.100 0.056 0.000 1.067 182 T CB 0.833 69.616 68.868 -0.141 0.000 1.235 182 T HN 0.752 nan 8.240 nan 0.000 0.479 183 N N 3.104 121.876 118.700 0.120 0.000 2.288 183 N HA 0.384 5.123 4.740 -0.000 0.000 0.237 183 N C -0.512 175.127 175.510 0.214 0.000 1.311 183 N CA -0.422 52.727 53.050 0.165 0.000 0.909 183 N CB 0.047 38.590 38.487 0.094 0.000 1.167 183 N HN 0.323 nan 8.380 nan 0.000 0.476 184 L N -0.362 120.979 121.223 0.197 0.000 2.379 184 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 184 L C 0.752 177.724 176.870 0.171 0.000 1.084 184 L CA -0.526 54.420 54.840 0.177 0.000 0.802 184 L CB 0.826 42.996 42.059 0.185 0.000 1.175 184 L HN 0.800 nan 8.230 nan 0.000 0.448 185 S N 1.342 117.131 115.700 0.148 0.000 2.525 185 S HA 0.116 4.585 4.470 -0.000 0.000 0.285 185 S C 0.326 175.152 174.600 0.376 0.000 1.283 185 S CA -0.414 57.941 58.200 0.258 0.000 1.072 185 S CB -0.085 63.264 63.200 0.249 0.000 0.867 185 S HN 0.578 nan 8.310 nan 0.000 0.492 186 E N 2.895 123.287 120.200 0.321 0.000 2.585 186 E HA 0.104 4.454 4.350 -0.000 0.000 0.256 186 E C 0.985 177.774 176.600 0.314 0.000 1.383 186 E CA -0.330 56.303 56.400 0.389 0.000 1.029 186 E CB 0.252 30.101 29.700 0.248 0.000 1.044 186 E HN 0.708 nan 8.360 nan 0.000 0.595 187 Q N -0.684 119.236 119.800 0.200 0.000 2.422 187 Q HA 0.180 4.520 4.340 -0.000 0.000 0.255 187 Q C 0.768 176.796 176.000 0.048 0.000 0.864 187 Q CA 0.072 55.860 55.803 -0.024 0.000 0.968 187 Q CB 0.474 28.877 28.738 -0.558 0.000 1.130 187 Q HN 0.438 nan 8.270 nan 0.000 0.556 188 L N -0.265 121.001 121.223 0.072 0.000 2.475 188 L HA 0.156 4.496 4.340 -0.000 0.000 0.212 188 L C 1.536 178.469 176.870 0.106 0.000 1.204 188 L CA 0.246 55.127 54.840 0.068 0.000 0.843 188 L CB -0.047 42.050 42.059 0.064 0.000 1.360 188 L HN 0.037 nan 8.230 nan 0.000 0.527 189 A N -0.583 122.280 122.820 0.072 0.000 2.095 189 A HA 0.012 4.332 4.320 -0.000 0.000 0.212 189 A C 1.227 178.858 177.584 0.077 0.000 1.162 189 A CA 0.458 52.526 52.037 0.051 0.000 0.753 189 A CB -0.044 18.951 19.000 -0.008 0.000 0.840 189 A HN 0.582 nan 8.150 nan 0.000 0.468 190 K N 1.102 121.555 120.400 0.089 0.000 2.231 190 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 190 K C -1.677 175.003 176.600 0.132 0.000 1.108 190 K CA 0.064 56.408 56.287 0.095 0.000 0.997 190 K CB 0.184 32.721 32.500 0.062 0.000 1.549 190 K HN 0.098 nan 8.250 nan 0.000 0.419 191 V N 3.964 123.994 119.914 0.194 0.000 3.087 191 V HA 0.064 4.184 4.120 -0.000 0.000 0.306 191 V C 0.705 176.885 176.094 0.143 0.000 1.187 191 V CA -0.757 61.649 62.300 0.177 0.000 0.999 191 V CB 1.937 33.888 31.823 0.214 0.000 1.049 191 V HN 0.640 nan 8.190 nan 0.000 0.431 192 L N 3.751 125.021 121.223 0.079 0.000 2.081 192 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 192 L C 2.505 179.375 176.870 0.000 0.000 1.080 192 L CA 2.757 57.623 54.840 0.044 0.000 0.754 192 L CB -0.561 41.508 42.059 0.015 0.000 0.893 192 L HN 0.864 nan 8.230 nan 0.000 0.433 193 R N -1.823 118.630 120.500 -0.079 0.000 2.285 193 R HA -0.149 4.191 4.340 -0.000 0.000 0.213 193 R C 0.983 177.036 176.300 -0.411 0.000 1.068 193 R CA 1.337 57.291 56.100 -0.243 0.000 1.004 193 R CB -0.504 29.605 30.300 -0.319 0.000 0.873 193 R HN 0.332 nan 8.270 nan 0.000 0.467 194 F N 0.150 120.108 119.950 0.014 0.000 2.641 194 F HA 0.410 4.936 4.527 -0.000 0.000 0.302 194 F C 1.570 177.377 175.800 0.012 0.000 1.098 194 F CA 0.226 58.229 58.000 0.005 0.000 1.318 194 F CB 1.100 40.099 39.000 -0.003 0.000 1.035 194 F HN 0.304 nan 8.300 nan 0.000 0.551 195 G N 0.262 109.137 108.800 0.124 0.000 2.199 195 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 195 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 195 G C 0.572 175.525 174.900 0.088 0.000 0.982 195 G CA -0.074 45.081 45.100 0.091 0.000 0.632 195 G HN 0.646 nan 8.290 nan 0.000 0.529 196 A N 0.405 123.290 122.820 0.110 0.000 2.445 196 A HA 0.596 4.915 4.320 -0.000 0.000 0.242 196 A C 0.798 178.426 177.584 0.074 0.000 1.075 196 A CA 1.074 53.161 52.037 0.084 0.000 0.777 196 A CB 0.166 19.222 19.000 0.092 0.000 1.013 196 A HN 1.544 nan 8.150 nan 0.000 0.493 197 N N 0.022 118.760 118.700 0.062 0.000 2.330 197 N HA 0.121 4.860 4.740 -0.000 0.000 0.249 197 N C -1.153 174.392 175.510 0.058 0.000 1.413 197 N CA -0.420 52.668 53.050 0.063 0.000 0.817 197 N CB -0.441 38.087 38.487 0.069 0.000 1.362 197 N HN 0.443 nan 8.380 nan 0.000 0.499 198 D N 0.749 121.180 120.400 0.052 0.000 2.383 198 D HA -0.062 4.578 4.640 -0.000 0.000 0.233 198 D C 1.336 177.667 176.300 0.052 0.000 1.233 198 D CA 0.221 54.249 54.000 0.047 0.000 0.881 198 D CB 0.804 41.630 40.800 0.042 0.000 1.212 198 D HN 0.025 nan 8.370 nan 0.000 0.467 199 Q N 0.588 120.416 119.800 0.047 0.000 2.045 199 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 199 Q C 2.188 178.219 176.000 0.052 0.000 0.991 199 Q CA 1.912 57.746 55.803 0.051 0.000 0.851 199 Q CB -0.869 27.894 28.738 0.042 0.000 0.911 199 Q HN 0.649 nan 8.270 nan 0.000 0.418 200 S N -0.498 115.227 115.700 0.042 0.000 2.372 200 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 200 S C 2.105 176.734 174.600 0.049 0.000 1.044 200 S CA 1.980 60.203 58.200 0.039 0.000 1.050 200 S CB -0.825 62.394 63.200 0.032 0.000 0.901 200 S HN 0.168 nan 8.310 nan 0.000 0.447 201 V N 1.835 121.781 119.914 0.055 0.000 2.307 201 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 201 V C 2.788 178.913 176.094 0.052 0.000 1.045 201 V CA 1.649 63.984 62.300 0.058 0.000 1.024 201 V CB -0.787 31.072 31.823 0.060 0.000 0.651 201 V HN 0.648 nan 8.190 nan 0.000 0.449 202 V N -0.535 119.420 119.914 0.067 0.000 2.548 202 V HA -0.181 3.938 4.120 -0.000 0.000 0.249 202 V C 2.075 178.238 176.094 0.114 0.000 1.055 202 V CA 2.270 64.625 62.300 0.092 0.000 1.065 202 V CB -0.603 31.306 31.823 0.144 0.000 0.681 202 V HN 0.493 nan 8.190 nan 0.000 0.462 203 D N 0.667 121.125 120.400 0.097 0.000 2.133 203 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 203 D C 2.272 178.642 176.300 0.116 0.000 0.997 203 D CA 2.202 56.262 54.000 0.100 0.000 0.840 203 D CB -0.302 40.537 40.800 0.064 0.000 0.947 203 D HN 0.580 nan 8.370 nan 0.000 0.452 204 R N 0.147 120.699 120.500 0.086 0.000 2.090 204 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 204 R C 2.391 178.758 176.300 0.113 0.000 1.110 204 R CA 0.541 56.705 56.100 0.106 0.000 0.973 204 R CB -0.233 30.124 30.300 0.096 0.000 0.869 204 R HN 0.167 nan 8.270 nan 0.000 0.440 205 L N 0.413 121.634 121.223 -0.002 0.000 2.079 205 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 205 L C 2.339 179.193 176.870 -0.027 0.000 1.081 205 L CA 1.318 56.028 54.840 -0.216 0.000 0.752 205 L CB -0.368 41.300 42.059 -0.652 0.000 0.896 205 L HN 0.296 nan 8.230 nan 0.000 0.433 206 I N -1.997 118.686 120.570 0.188 0.000 2.193 206 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 206 I C 1.571 177.812 176.117 0.206 0.000 1.084 206 I CA 0.428 61.913 61.300 0.310 0.000 1.365 206 I CB -0.189 37.969 38.000 0.263 0.000 1.064 206 I HN 0.285 nan 8.210 nan 0.000 0.410 210 D N 0.489 120.829 120.400 -0.100 0.000 2.305 210 D HA 0.026 4.665 4.640 -0.000 0.000 0.206 210 D C 1.404 177.567 176.300 -0.228 0.000 0.974 210 D CA 1.328 55.265 54.000 -0.105 0.000 0.871 210 D CB 1.108 41.887 40.800 -0.036 0.000 0.947 210 D HN 0.180 nan 8.370 nan 0.000 0.516 211 V N -1.051 118.538 119.914 -0.541 0.000 3.279 211 V HA 0.121 4.241 4.120 -0.000 0.000 0.213 211 V C 1.728 177.283 176.094 -0.898 0.000 1.335 211 V CA -0.077 61.851 62.300 -0.620 0.000 1.317 211 V CB -0.409 31.055 31.823 -0.599 0.000 1.209 211 V HN 0.023 nan 8.190 nan 0.000 0.525 212 L N 2.363 122.847 121.223 -1.230 0.000 1.971 212 L HA 0.130 4.470 4.340 -0.000 0.000 0.215 212 L C 2.372 178.715 176.870 -0.879 0.000 1.072 212 L CA 3.209 57.412 54.840 -1.062 0.000 0.758 212 L CB -1.396 40.028 42.059 -1.059 0.000 0.889 212 L HN 0.428 nan 8.230 nan 0.000 0.433 213 G N -0.557 107.651 108.800 -0.987 0.000 2.628 213 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 213 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 213 G C -0.504 173.754 174.900 -1.071 0.000 1.240 213 G CA 1.185 45.350 45.100 -1.557 0.000 0.792 213 G HN 0.405 nan 8.290 nan 0.000 0.593 214 P HA -0.140 nan 4.420 nan 0.000 0.216 214 P C 2.113 179.296 177.300 -0.196 0.000 1.154 214 P CA 1.085 64.066 63.100 -0.197 0.000 0.865 214 P CB -0.190 31.519 31.700 0.015 0.000 0.789 215 L N -1.854 118.964 121.223 -0.674 0.000 2.072 215 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 215 L C 1.946 178.592 176.870 -0.374 0.000 1.079 215 L CA 1.478 55.835 54.840 -0.806 0.000 0.752 215 L CB -0.799 40.423 42.059 -1.395 0.000 0.906 215 L HN -0.147 nan 8.230 nan 0.000 0.436 216 L N 0.051 121.003 121.223 -0.453 0.000 2.046 216 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 216 L C 2.564 179.401 176.870 -0.054 0.000 1.077 216 L CA 2.199 56.784 54.840 -0.425 0.000 0.747 216 L CB -1.615 39.834 42.059 -1.016 0.000 0.896 216 L HN 0.493 nan 8.230 nan 0.000 0.432 217 H N -0.151 118.892 119.070 -0.043 0.000 2.289 217 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 217 H C 1.780 177.187 175.328 0.132 0.000 1.091 217 H CA 2.287 58.432 56.048 0.161 0.000 1.274 217 H CB 0.086 29.969 29.762 0.201 0.000 1.364 217 H HN 0.283 nan 8.280 nan 0.000 0.490 218 D N 0.756 121.306 120.400 0.249 0.000 2.178 218 D HA 0.013 4.652 4.640 -0.000 0.000 0.202 218 D C 1.122 177.596 176.300 0.291 0.000 0.974 218 D CA 1.016 55.169 54.000 0.256 0.000 0.841 218 D CB -0.644 40.394 40.800 0.396 0.000 0.953 218 D HN 0.545 nan 8.370 nan 0.000 0.478 222 F N 1.197 121.113 119.950 -0.057 0.000 2.693 222 F HA 0.432 4.959 4.527 -0.000 0.000 0.303 222 F C 1.099 176.828 175.800 -0.117 0.000 1.097 222 F CA -0.351 57.655 58.000 0.010 0.000 1.330 222 F CB 0.691 39.792 39.000 0.169 0.000 1.067 222 F HN 0.243 nan 8.300 nan 0.000 0.565 223 C N 3.420 122.585 119.300 -0.225 0.000 3.169 223 C HA 0.392 4.851 4.460 -0.000 0.000 0.232 223 C C -0.868 173.995 174.990 -0.211 0.000 1.316 223 C CA -1.942 56.809 59.018 -0.446 0.000 1.545 223 C CB -0.831 26.276 27.740 -1.055 0.000 1.785 223 C HN 0.116 nan 8.230 nan 0.000 0.454 224 P HA -0.137 nan 4.420 nan 0.000 0.219 224 P C 0.949 178.211 177.300 -0.064 0.000 1.146 224 P CA 1.707 64.759 63.100 -0.079 0.000 0.808 224 P CB 0.320 31.994 31.700 -0.043 0.000 0.779 225 E N -0.243 119.928 120.200 -0.048 0.000 2.274 225 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 225 E C 1.329 177.903 176.600 -0.044 0.000 0.996 225 E CA 0.706 57.089 56.400 -0.029 0.000 0.840 225 E CB -0.859 28.845 29.700 0.006 0.000 0.772 225 E HN 0.306 nan 8.360 nan 0.000 0.491 226 G N 0.425 109.180 108.800 -0.075 0.000 2.814 226 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.677 226 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.677 226 G C -0.524 174.359 174.900 -0.029 0.000 1.429 226 G CA -0.434 44.622 45.100 -0.074 0.000 0.868 226 G HN 0.144 nan 8.290 nan 0.000 0.553 227 I N 0.863 121.426 120.570 -0.012 0.000 2.339 227 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 227 I C -0.061 176.081 176.117 0.042 0.000 0.994 227 I CA -0.572 60.754 61.300 0.044 0.000 1.191 227 I CB 1.660 39.708 38.000 0.079 0.000 1.343 227 I HN 0.530 nan 8.210 nan 0.000 0.458 228 D N 6.628 127.063 120.400 0.058 0.000 2.348 228 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 228 D C 0.647 177.006 176.300 0.097 0.000 1.296 228 D CA -0.038 53.995 54.000 0.055 0.000 0.931 228 D CB 1.031 41.861 40.800 0.049 0.000 1.067 228 D HN 0.278 nan 8.370 nan 0.000 0.503 229 L N 4.432 125.715 121.223 0.101 0.000 2.131 229 L HA 0.064 4.404 4.340 -0.000 0.000 0.206 229 L C 2.407 179.404 176.870 0.212 0.000 1.087 229 L CA 1.055 56.019 54.840 0.206 0.000 0.767 229 L CB -0.800 41.343 42.059 0.140 0.000 0.917 229 L HN 0.478 nan 8.230 nan 0.000 0.441 230 R N -0.583 119.982 120.500 0.109 0.000 2.083 230 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 230 R C 1.154 177.486 176.300 0.053 0.000 1.137 230 R CA 0.862 57.011 56.100 0.082 0.000 0.951 230 R CB -0.425 29.926 30.300 0.086 0.000 0.851 230 R HN 0.167 nan 8.270 nan 0.000 0.434 234 S N -0.014 115.600 115.700 -0.144 0.000 2.399 234 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 234 S C 1.554 176.025 174.600 -0.214 0.000 1.022 234 S CA 1.639 59.756 58.200 -0.138 0.000 0.983 234 S CB -0.433 62.701 63.200 -0.110 0.000 0.803 234 S HN 0.681 nan 8.310 nan 0.000 0.480 235 Q N 0.997 120.704 119.800 -0.154 0.000 2.123 235 Q HA 0.133 4.473 4.340 -0.000 0.000 0.199 235 Q C 2.667 178.645 176.000 -0.036 0.000 0.966 235 Q CA 1.217 56.960 55.803 -0.100 0.000 0.845 235 Q CB -0.549 28.173 28.738 -0.028 0.000 0.907 235 Q HN 0.761 nan 8.270 nan 0.000 0.439 236 A N 0.855 123.618 122.820 -0.096 0.000 1.892 236 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 236 A C 1.961 179.522 177.584 -0.037 0.000 1.188 236 A CA 1.365 53.342 52.037 -0.101 0.000 0.631 236 A CB -0.610 18.212 19.000 -0.296 0.000 0.822 236 A HN 0.274 nan 8.150 nan 0.000 0.447 237 L N -0.353 120.855 121.223 -0.025 0.000 2.362 237 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 237 L C 1.430 178.410 176.870 0.183 0.000 1.134 237 L CA 0.955 55.836 54.840 0.069 0.000 0.807 237 L CB -0.583 41.529 42.059 0.088 0.000 0.927 237 L HN 0.482 nan 8.230 nan 0.000 0.447 241 D N 0.549 120.969 120.400 0.033 0.000 2.228 241 D HA 0.522 5.161 4.640 -0.000 0.000 0.247 241 D C 0.878 177.193 176.300 0.026 0.000 0.995 241 D CA -0.462 53.559 54.000 0.034 0.000 0.903 241 D CB 1.772 42.570 40.800 -0.002 0.000 1.205 241 D HN 0.210 nan 8.370 nan 0.000 0.459 242 E N -1.014 119.220 120.200 0.057 0.000 2.538 242 E HA 0.199 4.549 4.350 -0.000 0.000 0.207 242 E C 0.189 176.831 176.600 0.071 0.000 1.002 242 E CA -0.309 56.133 56.400 0.070 0.000 0.952 242 E CB -0.489 29.276 29.700 0.109 0.000 1.031 242 E HN 0.370 nan 8.360 nan 0.000 0.476 243 C N 0.680 119.996 119.300 0.026 0.000 4.356 243 C HA -0.210 4.249 4.460 -0.000 0.000 0.296 243 C C 1.093 176.213 174.990 0.217 0.000 1.424 243 C CA 1.719 60.737 59.018 -0.001 0.000 2.000 243 C CB -2.975 24.564 27.740 -0.335 0.000 1.262 243 C HN 0.885 nan 8.230 nan 0.000 0.789 244 H N -1.256 117.905 119.070 0.152 0.000 2.074 244 H HA 0.170 4.726 4.556 -0.000 0.000 0.198 244 H C 1.628 177.098 175.328 0.238 0.000 0.938 244 H CA 0.265 56.424 56.048 0.185 0.000 1.125 244 H CB 0.238 30.085 29.762 0.141 0.000 1.195 244 H HN 0.262 nan 8.280 nan 0.000 0.430 245 N N 0.476 119.436 118.700 0.433 0.000 2.203 245 N HA 0.091 4.831 4.740 -0.000 0.000 0.207 245 N C -0.483 175.184 175.510 0.262 0.000 1.130 245 N CA 0.134 53.386 53.050 0.337 0.000 0.861 245 N CB 1.161 39.760 38.487 0.185 0.000 1.005 245 N HN 0.245 nan 8.380 nan 0.000 0.507 246 R N 0.943 121.587 120.500 0.240 0.000 2.473 246 R HA 0.313 4.652 4.340 -0.000 0.000 0.303 246 R C -0.585 175.836 176.300 0.201 0.000 1.002 246 R CA -0.245 55.973 56.100 0.197 0.000 0.884 246 R CB 0.493 30.875 30.300 0.138 0.000 1.173 246 R HN -0.102 nan 8.270 nan 0.000 0.464 247 N N 2.981 121.820 118.700 0.232 0.000 2.160 247 N HA 0.005 4.745 4.740 -0.000 0.000 0.226 247 N C 1.196 176.843 175.510 0.228 0.000 1.256 247 N CA 0.188 53.393 53.050 0.259 0.000 0.890 247 N CB 1.053 39.715 38.487 0.291 0.000 1.116 247 N HN 0.247 nan 8.380 nan 0.000 0.517 248 V N 1.646 121.667 119.914 0.178 0.000 2.231 248 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 248 V C 2.597 178.782 176.094 0.151 0.000 1.058 248 V CA 2.495 64.886 62.300 0.152 0.000 1.022 248 V CB -0.878 31.014 31.823 0.116 0.000 0.640 248 V HN 0.320 nan 8.190 nan 0.000 0.445 249 A N 0.330 123.228 122.820 0.130 0.000 1.930 249 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 249 A C 2.401 180.086 177.584 0.169 0.000 1.175 249 A CA 1.840 53.948 52.037 0.118 0.000 0.627 249 A CB -1.192 17.855 19.000 0.079 0.000 0.815 249 A HN 0.564 nan 8.150 nan 0.000 0.443 250 G N -0.846 108.087 108.800 0.222 0.000 2.408 250 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 250 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 250 G C 1.786 176.970 174.900 0.474 0.000 1.150 250 G CA 1.260 46.621 45.100 0.436 0.000 0.776 250 G HN 0.483 nan 8.290 nan 0.000 0.542 251 S N -0.328 115.581 115.700 0.349 0.000 2.387 251 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 251 S C 2.407 177.155 174.600 0.247 0.000 1.026 251 S CA 1.535 59.912 58.200 0.296 0.000 0.972 251 S CB -0.325 63.030 63.200 0.258 0.000 0.814 251 S HN 0.479 nan 8.310 nan 0.000 0.477 252 T N 1.961 116.636 114.554 0.201 0.000 2.904 252 T HA 0.078 4.427 4.350 -0.000 0.000 0.267 252 T C 1.657 176.453 174.700 0.160 0.000 1.059 252 T CA 0.755 62.947 62.100 0.154 0.000 1.137 252 T CB -0.403 68.533 68.868 0.113 0.000 0.879 252 T HN 0.244 nan 8.240 nan 0.000 0.467 253 L N 0.464 121.801 121.223 0.190 0.000 2.017 253 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 253 L C 2.674 179.674 176.870 0.216 0.000 1.073 253 L CA 1.121 56.076 54.840 0.191 0.000 0.745 253 L CB -0.626 41.557 42.059 0.207 0.000 0.894 253 L HN 0.269 nan 8.230 nan 0.000 0.432 254 L N 0.012 121.394 121.223 0.264 0.000 1.971 254 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 254 L C 2.748 179.763 176.870 0.241 0.000 1.072 254 L CA 2.122 57.115 54.840 0.254 0.000 0.758 254 L CB -0.322 41.894 42.059 0.262 0.000 0.889 254 L HN 0.312 nan 8.230 nan 0.000 0.433 255 V N -2.049 117.999 119.914 0.223 0.000 2.515 255 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 255 V C 2.208 178.401 176.094 0.164 0.000 1.058 255 V CA 1.925 64.337 62.300 0.185 0.000 1.064 255 V CB -0.517 31.390 31.823 0.141 0.000 0.675 255 V HN 0.620 nan 8.190 nan 0.000 0.461 256 Q N 0.329 120.210 119.800 0.135 0.000 2.061 256 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 256 Q C 2.332 178.395 176.000 0.104 0.000 0.984 256 Q CA 2.378 58.237 55.803 0.093 0.000 0.846 256 Q CB -0.467 28.318 28.738 0.078 0.000 0.902 256 Q HN 0.777 nan 8.270 nan 0.000 0.421 257 A N 0.618 123.528 122.820 0.150 0.000 1.908 257 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 257 A C 2.024 179.754 177.584 0.244 0.000 1.181 257 A CA 1.289 53.438 52.037 0.187 0.000 0.627 257 A CB -0.655 18.477 19.000 0.221 0.000 0.818 257 A HN 0.453 nan 8.150 nan 0.000 0.445 258 L N -1.186 120.192 121.223 0.260 0.000 2.179 258 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 258 L C 2.695 179.695 176.870 0.217 0.000 1.096 258 L CA 1.306 56.333 54.840 0.311 0.000 0.779 258 L CB -0.758 41.444 42.059 0.239 0.000 0.922 258 L HN 0.326 nan 8.230 nan 0.000 0.443 259 T N 0.545 115.205 114.554 0.177 0.000 2.653 259 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 259 T C -0.545 174.204 174.700 0.082 0.000 1.035 259 T CA 1.941 64.173 62.100 0.221 0.000 1.154 259 T CB -0.938 68.030 68.868 0.167 0.000 0.862 259 T HN 0.294 nan 8.240 nan 0.000 0.441 260 P HA 0.068 nan 4.420 nan 0.000 0.224 260 P C 0.200 177.354 177.300 -0.243 0.000 1.157 260 P CA 0.576 63.541 63.100 -0.225 0.000 0.799 260 P CB -0.088 31.384 31.700 -0.380 0.000 0.809 264 Q N 0.710 120.356 119.800 -0.257 0.000 2.482 264 Q HA 0.097 4.437 4.340 -0.000 0.000 0.209 264 Q C 0.765 176.390 176.000 -0.626 0.000 0.961 264 Q CA 0.646 56.135 55.803 -0.524 0.000 0.945 264 Q CB 0.255 28.466 28.738 -0.878 0.000 1.012 264 Q HN 0.573 nan 8.270 nan 0.000 0.515 265 T N 0.664 115.065 114.554 -0.256 0.000 2.849 265 T HA 0.000 4.350 4.350 -0.000 0.000 0.284 265 T C 0.642 175.403 174.700 0.103 0.000 1.004 265 T CA -0.471 61.657 62.100 0.046 0.000 1.021 265 T CB 0.788 69.764 68.868 0.180 0.000 1.013 265 T HN 0.059 nan 8.240 nan 0.000 0.527 266 D N 0.653 121.143 120.400 0.151 0.000 2.371 266 D HA 0.040 4.679 4.640 -0.000 0.000 0.221 266 D C 0.385 176.655 176.300 -0.049 0.000 0.986 266 D CA 0.464 54.476 54.000 0.020 0.000 0.899 266 D CB -0.018 40.739 40.800 -0.072 0.000 0.902 266 D HN 0.395 nan 8.370 nan 0.000 0.530 267 F N 1.285 121.222 119.950 -0.021 0.000 2.496 267 F HA -0.016 4.510 4.527 -0.000 0.000 0.344 267 F C 1.676 177.461 175.800 -0.026 0.000 1.155 267 F CA -0.550 57.428 58.000 -0.037 0.000 1.302 267 F CB 0.494 39.450 39.000 -0.073 0.000 1.159 267 F HN -0.249 nan 8.300 nan 0.000 0.595 268 S N 2.617 118.391 115.700 0.124 0.000 2.600 268 S HA 0.232 4.701 4.470 -0.000 0.000 0.265 268 S C 1.241 175.898 174.600 0.094 0.000 1.325 268 S CA -1.001 57.245 58.200 0.078 0.000 1.002 268 S CB 1.058 64.290 63.200 0.055 0.000 0.921 268 S HN 0.564 nan 8.310 nan 0.000 0.554 269 R N 1.222 121.767 120.500 0.074 0.000 2.117 269 R HA -0.129 4.210 4.340 -0.000 0.000 0.243 269 R C 2.018 178.373 176.300 0.092 0.000 1.143 269 R CA 1.908 58.058 56.100 0.083 0.000 0.968 269 R CB -1.018 29.322 30.300 0.065 0.000 0.863 269 R HN 0.905 nan 8.270 nan 0.000 0.444 270 E N 0.779 121.027 120.200 0.081 0.000 2.158 270 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 270 E C 1.831 178.491 176.600 0.099 0.000 0.982 270 E CA 0.547 56.996 56.400 0.082 0.000 0.823 270 E CB 0.209 29.949 29.700 0.067 0.000 0.766 270 E HN 0.412 nan 8.360 nan 0.000 0.468 271 Q N -0.146 119.722 119.800 0.113 0.000 2.172 271 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 271 Q C 2.045 178.076 176.000 0.053 0.000 0.964 271 Q CA 0.513 56.393 55.803 0.128 0.000 0.855 271 Q CB 0.152 29.012 28.738 0.202 0.000 0.918 271 Q HN 0.201 nan 8.270 nan 0.000 0.444 272 L N 1.213 122.458 121.223 0.037 0.000 2.027 272 L HA -0.159 4.180 4.340 -0.000 0.000 0.206 272 L C 2.202 179.077 176.870 0.008 0.000 1.074 272 L CA 1.792 56.590 54.840 -0.070 0.000 0.745 272 L CB -0.567 41.517 42.059 0.043 0.000 0.898 272 L HN 0.070 nan 8.230 nan 0.000 0.433 273 K N -0.159 120.335 120.400 0.157 0.000 2.026 273 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 273 K C 1.954 178.654 176.600 0.167 0.000 1.048 273 K CA 1.785 58.205 56.287 0.223 0.000 0.929 273 K CB -0.086 32.503 32.500 0.149 0.000 0.713 273 K HN 0.567 nan 8.250 nan 0.000 0.439 274 E N 0.062 120.334 120.200 0.119 0.000 2.268 274 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 274 E C 1.664 178.358 176.600 0.157 0.000 0.995 274 E CA 0.999 57.462 56.400 0.106 0.000 0.836 274 E CB 0.058 29.809 29.700 0.086 0.000 0.763 274 E HN 0.098 nan 8.360 nan 0.000 0.491 275 V N 0.328 120.317 119.914 0.125 0.000 2.535 275 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 275 V C 1.839 177.932 176.094 -0.002 0.000 1.045 275 V CA 1.106 63.456 62.300 0.083 0.000 1.058 275 V CB -0.564 31.132 31.823 -0.213 0.000 0.689 275 V HN 0.204 nan 8.190 nan 0.000 0.461 276 F N 1.014 120.992 119.950 0.046 0.000 2.171 276 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 276 F C 2.397 178.204 175.800 0.011 0.000 1.090 276 F CA 1.539 59.540 58.000 0.003 0.000 1.293 276 F CB -0.533 38.463 39.000 -0.007 0.000 1.013 276 F HN 0.225 nan 8.300 nan 0.000 0.486 277 E N -0.784 119.549 120.200 0.221 0.000 2.072 277 E HA -0.234 4.115 4.350 -0.000 0.000 0.191 277 E C 2.099 178.758 176.600 0.099 0.000 0.985 277 E CA 1.249 57.724 56.400 0.125 0.000 0.801 277 E CB -0.446 29.305 29.700 0.084 0.000 0.750 277 E HN 0.356 nan 8.360 nan 0.000 0.452 278 F N 1.403 121.333 119.950 -0.034 0.000 2.126 278 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 278 F C 1.815 177.582 175.800 -0.055 0.000 1.096 278 F CA 1.353 59.320 58.000 -0.057 0.000 1.255 278 F CB -0.082 38.911 39.000 -0.011 0.000 0.997 278 F HN -0.066 nan 8.300 nan 0.000 0.479 279 L N -0.531 120.659 121.223 -0.056 0.000 2.362 279 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 279 L C 2.266 179.047 176.870 -0.147 0.000 1.134 279 L CA 1.025 55.705 54.840 -0.266 0.000 0.807 279 L CB -1.049 40.850 42.059 -0.267 0.000 0.927 279 L HN 0.356 nan 8.230 nan 0.000 0.447 280 G N -2.164 106.602 108.800 -0.058 0.000 3.277 280 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.243 280 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.243 280 G C 1.429 176.305 174.900 -0.040 0.000 1.107 280 G CA 0.170 45.258 45.100 -0.020 0.000 0.771 280 G HN 0.143 nan 8.290 nan 0.000 0.544 281 S N 0.043 115.681 115.700 -0.103 0.000 2.368 281 S HA 0.047 4.516 4.470 -0.000 0.000 0.225 281 S C 1.467 176.028 174.600 -0.066 0.000 1.030 281 S CA 1.415 59.548 58.200 -0.111 0.000 0.999 281 S CB -0.059 62.995 63.200 -0.243 0.000 0.844 281 S HN 0.698 nan 8.310 nan 0.000 0.459 282 S N -0.245 115.425 115.700 -0.051 0.000 2.656 282 S HA 0.394 4.863 4.470 -0.000 0.000 0.273 282 S C -0.706 173.949 174.600 0.090 0.000 1.168 282 S CA -0.079 58.140 58.200 0.031 0.000 0.817 282 S CB 1.261 64.495 63.200 0.056 0.000 1.146 282 S HN 0.252 nan 8.310 nan 0.000 0.475 283 D N -0.310 120.179 120.400 0.148 0.000 2.328 283 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 283 D C 0.599 177.057 176.300 0.264 0.000 1.072 283 D CA 0.054 54.164 54.000 0.184 0.000 0.850 283 D CB -0.403 40.497 40.800 0.167 0.000 0.922 283 D HN 0.556 nan 8.370 nan 0.000 0.516 284 Y N -0.109 120.277 120.300 0.143 0.000 2.471 284 Y HA 0.176 4.725 4.550 -0.000 0.000 0.286 284 Y C 1.172 177.170 175.900 0.164 0.000 1.188 284 Y CA -0.579 57.613 58.100 0.154 0.000 1.286 284 Y CB -0.336 38.207 38.460 0.139 0.000 1.072 284 Y HN -0.081 nan 8.280 nan 0.000 0.517 285 F N 0.472 120.400 119.950 -0.036 0.000 2.171 285 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 285 F C 2.464 178.158 175.800 -0.176 0.000 1.090 285 F CA 1.880 59.834 58.000 -0.076 0.000 1.293 285 F CB -0.416 38.577 39.000 -0.012 0.000 1.013 285 F HN 0.132 nan 8.300 nan 0.000 0.486 286 S N -0.714 114.841 115.700 -0.242 0.000 2.528 286 S HA 0.143 4.613 4.470 -0.000 0.000 0.219 286 S C 2.345 176.482 174.600 -0.773 0.000 0.985 286 S CA 0.263 58.139 58.200 -0.541 0.000 0.914 286 S CB -1.072 61.989 63.200 -0.231 0.000 0.776 286 S HN 0.422 nan 8.310 nan 0.000 0.526 287 G N 3.580 111.995 108.800 -0.642 0.000 2.719 287 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 287 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 287 G C -0.656 173.895 174.900 -0.583 0.000 1.234 287 G CA 1.470 46.139 45.100 -0.718 0.000 0.788 287 G HN 0.538 nan 8.290 nan 0.000 0.619 288 P HA -0.031 nan 4.420 nan 0.000 0.218 288 P C 1.996 178.870 177.300 -0.710 0.000 1.148 288 P CA 1.860 64.661 63.100 -0.498 0.000 0.822 288 P CB -0.272 31.200 31.700 -0.380 0.000 0.784 289 T N -1.874 112.116 114.554 -0.940 0.000 2.708 289 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 289 T C 0.804 175.028 174.700 -0.794 0.000 1.037 289 T CA 0.886 62.342 62.100 -1.074 0.000 1.146 289 T CB -0.784 67.377 68.868 -1.178 0.000 0.865 289 T HN 0.163 nan 8.240 nan 0.000 0.435 293 A N 1.564 124.261 122.820 -0.206 0.000 1.873 293 A HA 0.252 4.571 4.320 -0.000 0.000 0.218 293 A C 2.783 180.219 177.584 -0.246 0.000 1.193 293 A CA 3.022 54.956 52.037 -0.172 0.000 0.629 293 A CB -1.059 17.893 19.000 -0.080 0.000 0.826 293 A HN 1.427 nan 8.150 nan 0.000 0.447 294 A N -0.233 122.404 122.820 -0.305 0.000 1.917 294 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 294 A C 2.081 179.591 177.584 -0.124 0.000 1.182 294 A CA 2.673 54.501 52.037 -0.348 0.000 0.633 294 A CB -0.454 18.418 19.000 -0.213 0.000 0.819 294 A HN 0.530 nan 8.150 nan 0.000 0.448 295 K N -0.164 120.175 120.400 -0.102 0.000 2.025 295 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 295 K C 1.990 178.559 176.600 -0.053 0.000 1.049 295 K CA 1.758 58.014 56.287 -0.052 0.000 0.933 295 K CB -1.322 31.120 32.500 -0.098 0.000 0.714 295 K HN 0.443 nan 8.250 nan 0.000 0.438 296 C N 0.366 119.609 119.300 -0.094 0.000 2.398 296 C HA -0.047 4.413 4.460 -0.000 0.000 0.276 296 C C 2.656 177.641 174.990 -0.009 0.000 1.222 296 C CA 1.471 60.443 59.018 -0.076 0.000 1.746 296 C CB -1.357 26.318 27.740 -0.108 0.000 2.039 296 C HN 0.602 nan 8.230 nan 0.000 0.470 297 A N -0.046 122.776 122.820 0.004 0.000 1.877 297 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 297 A C 2.158 179.813 177.584 0.118 0.000 1.186 297 A CA 1.830 53.930 52.037 0.106 0.000 0.620 297 A CB -0.705 18.412 19.000 0.195 0.000 0.822 297 A HN 0.655 nan 8.150 nan 0.000 0.443 298 L N -0.686 120.599 121.223 0.103 0.000 2.156 298 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 298 L C 1.911 178.807 176.870 0.043 0.000 1.095 298 L CA 1.079 55.972 54.840 0.089 0.000 0.770 298 L CB -0.501 41.609 42.059 0.085 0.000 0.914 298 L HN 0.247 nan 8.230 nan 0.000 0.439 299 D N 0.339 120.754 120.400 0.025 0.000 2.178 299 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 299 D C 2.205 178.524 176.300 0.031 0.000 0.980 299 D CA 1.333 55.346 54.000 0.021 0.000 0.842 299 D CB 0.001 40.805 40.800 0.008 0.000 0.948 299 D HN 0.298 nan 8.370 nan 0.000 0.472 300 A N 0.118 122.945 122.820 0.012 0.000 2.067 300 A HA 0.069 4.388 4.320 -0.000 0.000 0.219 300 A C 2.153 179.662 177.584 -0.125 0.000 1.158 300 A CA 1.567 53.563 52.037 -0.068 0.000 0.661 300 A CB -0.480 18.491 19.000 -0.048 0.000 0.801 300 A HN 0.283 nan 8.150 nan 0.000 0.452 301 G N -2.179 106.603 108.800 -0.031 0.000 3.088 301 G HA2 0.247 4.206 3.960 -0.000 0.000 0.217 301 G HA3 0.247 4.206 3.960 -0.000 0.000 0.217 301 G C 0.388 175.315 174.900 0.044 0.000 1.159 301 G CA -0.029 45.059 45.100 -0.020 0.000 0.760 301 G HN 0.559 nan 8.290 nan 0.000 0.550 302 H N 0.769 119.800 119.070 -0.064 0.000 2.505 302 H HA 0.308 4.864 4.556 -0.000 0.000 0.355 302 H C 0.798 176.086 175.328 -0.066 0.000 1.179 302 H CA -0.524 55.488 56.048 -0.060 0.000 1.343 302 H CB 0.606 30.333 29.762 -0.059 0.000 1.501 302 H HN 0.072 nan 8.280 nan 0.000 0.569 303 N N 1.142 119.509 118.700 -0.556 0.000 2.780 303 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 303 N C -1.268 174.123 175.510 -0.197 0.000 1.102 303 N CA 0.784 53.603 53.050 -0.386 0.000 0.697 303 N CB -1.810 36.512 38.487 -0.275 0.000 1.028 303 N HN 0.172 nan 8.380 nan 0.000 0.554 304 V N 0.756 120.576 119.914 -0.156 0.000 2.370 304 V HA 0.095 4.215 4.120 -0.000 0.000 0.279 304 V C 1.850 177.889 176.094 -0.092 0.000 1.029 304 V CA -0.288 61.949 62.300 -0.104 0.000 0.870 304 V CB 1.778 33.553 31.823 -0.080 0.000 0.984 304 V HN 0.297 nan 8.190 nan 0.000 0.451 305 E N 4.594 124.747 120.200 -0.079 0.000 2.113 305 E HA -0.276 4.074 4.350 -0.000 0.000 0.210 305 E C 0.968 177.532 176.600 -0.060 0.000 1.040 305 E CA 2.474 58.833 56.400 -0.068 0.000 0.847 305 E CB 0.105 29.773 29.700 -0.054 0.000 0.755 305 E HN 0.791 nan 8.360 nan 0.000 0.459 306 N N 0.029 118.697 118.700 -0.054 0.000 2.351 306 N HA 0.058 4.798 4.740 -0.000 0.000 0.254 306 N C -1.013 174.468 175.510 -0.048 0.000 1.241 306 N CA 0.033 53.055 53.050 -0.048 0.000 0.883 306 N CB 1.198 39.658 38.487 -0.044 0.000 1.202 306 N HN -0.033 nan 8.380 nan 0.000 0.512 307 S N 0.728 116.400 115.700 -0.047 0.000 2.565 307 S HA 0.202 4.672 4.470 -0.000 0.000 0.274 307 S C 1.221 175.810 174.600 -0.019 0.000 1.309 307 S CA -0.196 57.982 58.200 -0.037 0.000 1.043 307 S CB 0.653 63.835 63.200 -0.030 0.000 0.939 307 S HN 0.366 nan 8.310 nan 0.000 0.504 308 T N 2.558 117.104 114.554 -0.013 0.000 3.214 308 T HA 0.351 4.701 4.350 -0.000 0.000 0.264 308 T C 0.362 175.087 174.700 0.041 0.000 1.012 308 T CA -0.487 61.619 62.100 0.010 0.000 0.901 308 T CB -0.437 68.433 68.868 0.005 0.000 1.070 308 T HN 0.443 nan 8.240 nan 0.000 0.561 309 I N 2.422 123.017 120.570 0.042 0.000 2.496 309 I HA 0.209 4.378 4.170 -0.000 0.000 0.285 309 I C 0.508 176.679 176.117 0.090 0.000 1.080 309 I CA -1.285 60.055 61.300 0.067 0.000 1.404 309 I CB 0.848 38.879 38.000 0.052 0.000 1.403 309 I HN 0.020 nan 8.210 nan 0.000 0.539 310 V N 6.814 126.797 119.914 0.115 0.000 2.446 310 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 310 V C 1.406 177.546 176.094 0.077 0.000 1.030 310 V CA 0.212 62.578 62.300 0.110 0.000 1.033 310 V CB 0.484 32.409 31.823 0.171 0.000 0.993 310 V HN 0.985 nan 8.190 nan 0.000 0.477 311 T N 0.225 114.800 114.554 0.034 0.000 3.001 311 T HA 0.201 4.551 4.350 -0.000 0.000 0.251 311 T C 0.642 175.282 174.700 -0.100 0.000 1.040 311 T CA 0.142 62.231 62.100 -0.018 0.000 0.985 311 T CB 0.359 69.209 68.868 -0.029 0.000 1.011 311 T HN 0.602 nan 8.240 nan 0.000 0.509 315 R N 0.643 120.890 120.500 -0.423 0.000 2.680 315 R HA 0.558 4.898 4.340 -0.000 0.000 0.269 315 R C -1.239 174.980 176.300 -0.135 0.000 1.026 315 R CA -0.115 55.802 56.100 -0.304 0.000 0.889 315 R CB 1.062 31.235 30.300 -0.212 0.000 1.241 315 R HN 1.041 nan 8.270 nan 0.000 0.463 316 N N -0.585 118.055 118.700 -0.100 0.000 2.238 316 N HA 0.180 4.920 4.740 -0.000 0.000 0.235 316 N C 0.866 176.337 175.510 -0.065 0.000 1.209 316 N CA 0.122 53.127 53.050 -0.075 0.000 0.879 316 N CB 0.991 39.418 38.487 -0.099 0.000 1.136 316 N HN 1.041 nan 8.380 nan 0.000 0.517 317 G N -1.035 107.745 108.800 -0.033 0.000 2.176 317 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 317 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 317 G C 0.488 175.372 174.900 -0.027 0.000 0.979 317 G CA 0.574 45.663 45.100 -0.019 0.000 0.641 317 G HN 0.292 nan 8.290 nan 0.000 0.530 318 V N -0.641 119.249 119.914 -0.040 0.000 3.103 318 V HA 0.346 4.466 4.120 -0.000 0.000 0.229 318 V C 0.888 176.976 176.094 -0.009 0.000 1.304 318 V CA 1.287 63.565 62.300 -0.037 0.000 1.298 318 V CB 0.779 32.558 31.823 -0.074 0.000 1.093 318 V HN 0.378 nan 8.190 nan 0.000 0.489 319 E N -0.495 119.694 120.200 -0.018 0.000 2.312 319 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 319 E C -1.808 174.826 176.600 0.056 0.000 0.894 319 E CA -0.677 55.735 56.400 0.021 0.000 0.773 319 E CB 3.025 32.709 29.700 -0.027 0.000 1.241 319 E HN 0.197 nan 8.360 nan 0.000 0.432 320 F N 0.727 120.669 119.950 -0.014 0.000 2.404 320 F HA 0.550 5.077 4.527 -0.000 0.000 0.339 320 F C 0.280 176.085 175.800 0.009 0.000 1.105 320 F CA -0.045 57.959 58.000 0.006 0.000 1.087 320 F CB 1.375 40.397 39.000 0.037 0.000 1.143 320 F HN 0.441 nan 8.300 nan 0.000 0.491 321 G N 6.221 114.975 108.800 -0.076 0.000 2.542 321 G HA2 0.609 4.568 3.960 -0.000 0.000 0.311 321 G HA3 0.609 4.568 3.960 -0.000 0.000 0.311 321 G C -1.550 173.518 174.900 0.281 0.000 1.298 321 G CA -0.808 44.384 45.100 0.154 0.000 0.973 321 G HN 0.873 nan 8.290 nan 0.000 0.487 322 I N -1.434 119.370 120.570 0.390 0.000 2.846 322 I HA 0.889 5.059 4.170 -0.000 0.000 0.307 322 I C -0.657 175.575 176.117 0.193 0.000 1.053 322 I CA -1.520 59.929 61.300 0.248 0.000 1.050 322 I CB 2.537 40.593 38.000 0.095 0.000 1.239 322 I HN 0.336 nan 8.210 nan 0.000 0.439 323 R N 2.589 123.079 120.500 -0.018 0.000 2.686 323 R HA 0.747 5.086 4.340 -0.000 0.000 0.286 323 R C -1.282 175.057 176.300 0.065 0.000 0.969 323 R CA -0.904 55.142 56.100 -0.090 0.000 0.898 323 R CB 2.601 32.613 30.300 -0.480 0.000 1.183 323 R HN 0.645 nan 8.270 nan 0.000 0.456 324 V N 1.535 121.571 119.914 0.204 0.000 2.628 324 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 324 V C 0.976 177.187 176.094 0.195 0.000 1.045 324 V CA -0.153 62.252 62.300 0.174 0.000 0.905 324 V CB 2.019 33.909 31.823 0.111 0.000 0.997 324 V HN 0.913 nan 8.190 nan 0.000 0.436 325 S N 4.384 120.181 115.700 0.163 0.000 2.368 325 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 325 S C 1.750 176.289 174.600 -0.101 0.000 1.044 325 S CA 2.586 60.831 58.200 0.074 0.000 1.062 325 S CB -0.920 62.312 63.200 0.053 0.000 0.931 325 S HN 1.547 nan 8.310 nan 0.000 0.440 326 G N -0.318 108.457 108.800 -0.042 0.000 2.625 326 G HA2 0.013 3.973 3.960 -0.000 0.000 0.214 326 G HA3 0.013 3.973 3.960 -0.000 0.000 0.214 326 G C 1.228 176.087 174.900 -0.068 0.000 1.132 326 G CA 0.584 45.646 45.100 -0.063 0.000 0.782 326 G HN 0.543 nan 8.290 nan 0.000 0.538 327 I N -0.289 120.255 120.570 -0.043 0.000 2.927 327 I HA 0.373 4.543 4.170 -0.000 0.000 0.268 327 I C 1.501 177.545 176.117 -0.122 0.000 1.153 327 I CA 1.520 62.796 61.300 -0.040 0.000 1.459 327 I CB 0.146 38.211 38.000 0.108 0.000 1.149 327 I HN 0.320 nan 8.210 nan 0.000 0.443 328 G N -0.242 108.421 108.800 -0.228 0.000 2.787 328 G HA2 0.286 4.246 3.960 -0.000 0.000 0.685 328 G HA3 0.286 4.246 3.960 -0.000 0.000 0.685 328 G C 0.506 175.335 174.900 -0.118 0.000 1.437 328 G CA -0.554 44.279 45.100 -0.444 0.000 0.872 328 G HN 1.193 nan 8.290 nan 0.000 0.566 329 G N 0.236 109.003 108.800 -0.054 0.000 2.564 329 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.273 329 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.273 329 G C 0.545 175.451 174.900 0.010 0.000 1.242 329 G CA 0.805 45.918 45.100 0.021 0.000 0.951 329 G HN 1.858 nan 8.290 nan 0.000 0.564 330 N N 0.899 119.546 118.700 -0.090 0.000 2.380 330 N HA 0.110 4.850 4.740 -0.000 0.000 0.255 330 N C 0.225 175.491 175.510 -0.406 0.000 1.158 330 N CA 0.006 52.885 53.050 -0.284 0.000 0.878 330 N CB 0.014 38.461 38.487 -0.068 0.000 1.138 330 N HN 0.595 nan 8.380 nan 0.000 0.509 331 H N -0.088 118.758 119.070 -0.374 0.000 2.955 331 H HA 0.002 4.558 4.556 -0.000 0.000 0.290 331 H C -0.580 174.387 175.328 -0.601 0.000 1.047 331 H CA 0.188 56.008 56.048 -0.381 0.000 1.484 331 H CB 0.379 29.959 29.762 -0.303 0.000 1.501 331 H HN 0.134 nan 8.280 nan 0.000 0.521 332 W N 5.060 126.009 121.300 -0.586 0.000 2.516 332 W HA 0.329 4.989 4.660 -0.000 0.000 0.343 332 W C -0.719 175.358 176.519 -0.737 0.000 1.094 332 W CA -0.654 56.415 57.345 -0.460 0.000 1.250 332 W CB 0.936 30.230 29.460 -0.277 0.000 1.308 332 W HN 0.422 nan 8.180 nan 0.000 0.588 333 F N 1.606 121.698 119.950 0.236 0.000 2.518 333 F HA 0.515 5.041 4.527 -0.000 0.000 0.323 333 F C 0.261 176.143 175.800 0.136 0.000 1.129 333 F CA -0.989 57.087 58.000 0.126 0.000 0.920 333 F CB 1.634 40.675 39.000 0.068 0.000 1.160 333 F HN 0.101 nan 8.300 nan 0.000 0.440 334 T N -0.250 114.450 114.554 0.243 0.000 2.900 334 T HA 0.957 5.307 4.350 -0.000 0.000 0.295 334 T C -0.352 174.431 174.700 0.139 0.000 1.044 334 T CA -0.786 61.410 62.100 0.161 0.000 0.995 334 T CB 2.034 70.933 68.868 0.052 0.000 1.072 334 T HN 0.892 nan 8.240 nan 0.000 0.473 335 G N 1.007 109.891 108.800 0.141 0.000 2.782 335 G HA2 0.767 4.727 3.960 -0.000 0.000 0.304 335 G HA3 0.767 4.727 3.960 -0.000 0.000 0.304 335 G C -3.383 171.579 174.900 0.104 0.000 1.315 335 G CA -1.469 43.693 45.100 0.103 0.000 0.791 335 G HN 0.683 nan 8.290 nan 0.000 0.519 336 P HA 0.467 nan 4.420 nan 0.000 0.280 336 P C -0.126 177.234 177.300 0.100 0.000 1.244 336 P CA -0.103 63.036 63.100 0.067 0.000 0.784 336 P CB 1.324 33.047 31.700 0.039 0.000 0.913 337 A N 3.756 126.646 122.820 0.116 0.000 2.462 337 A HA 0.191 4.510 4.320 -0.000 0.000 0.243 337 A C 0.417 178.059 177.584 0.098 0.000 1.076 337 A CA -0.020 52.117 52.037 0.166 0.000 0.773 337 A CB -0.227 18.852 19.000 0.131 0.000 1.010 337 A HN 0.453 nan 8.150 nan 0.000 0.493 338 Q N 1.018 120.876 119.800 0.096 0.000 2.212 338 Q HA 0.296 4.635 4.340 -0.000 0.000 0.238 338 Q C 0.158 176.181 176.000 0.038 0.000 0.955 338 Q CA -0.323 55.506 55.803 0.042 0.000 0.906 338 Q CB 0.735 29.479 28.738 0.010 0.000 1.215 338 Q HN 0.767 nan 8.270 nan 0.000 0.478 339 R N -0.217 120.292 120.500 0.015 0.000 2.774 339 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 339 R C -0.417 175.886 176.300 0.005 0.000 1.068 339 R CA -0.268 55.834 56.100 0.004 0.000 1.180 339 R CB 0.283 30.579 30.300 -0.007 0.000 1.077 339 R HN 0.229 nan 8.270 nan 0.000 0.513 340 V N 3.884 123.794 119.914 -0.007 0.000 2.376 340 V HA 0.253 4.372 4.120 -0.000 0.000 0.287 340 V C -0.234 175.844 176.094 -0.027 0.000 1.015 340 V CA -0.685 61.609 62.300 -0.011 0.000 0.834 340 V CB 1.499 33.316 31.823 -0.010 0.000 1.001 340 V HN 0.496 nan 8.190 nan 0.000 0.428 341 I N 4.413 124.970 120.570 -0.021 0.000 2.321 341 I HA 0.861 5.031 4.170 -0.000 0.000 0.291 341 I C 0.724 176.829 176.117 -0.020 0.000 0.998 341 I CA 0.242 61.530 61.300 -0.021 0.000 1.227 341 I CB 0.854 38.848 38.000 -0.010 0.000 1.368 341 I HN 0.766 nan 8.210 nan 0.000 0.466 342 G N 6.801 115.584 108.800 -0.027 0.000 2.430 342 G HA2 0.555 4.514 3.960 -0.000 0.000 0.300 342 G HA3 0.555 4.514 3.960 -0.000 0.000 0.300 342 G C -3.192 171.692 174.900 -0.027 0.000 1.330 342 G CA -0.589 44.498 45.100 -0.023 0.000 0.813 342 G HN 0.329 nan 8.290 nan 0.000 0.487 346 A N 0.906 124.015 122.820 0.481 0.000 2.729 346 A HA 0.425 4.745 4.320 -0.000 0.000 0.291 346 A C 1.007 178.630 177.584 0.065 0.000 1.574 346 A CA 1.009 53.174 52.037 0.213 0.000 1.194 346 A CB -1.839 17.238 19.000 0.128 0.000 1.047 346 A HN 2.037 nan 8.150 nan 0.000 0.578 347 G N 0.867 109.688 108.800 0.034 0.000 2.333 347 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.296 347 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.296 347 G C -0.310 174.456 174.900 -0.222 0.000 1.059 347 G CA 0.599 45.645 45.100 -0.090 0.000 1.050 347 G HN 0.775 nan 8.290 nan 0.000 0.508 348 Y N -0.882 119.446 120.300 0.048 0.000 2.633 348 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 348 Y C 0.932 176.827 175.900 -0.008 0.000 1.045 348 Y CA -0.264 57.850 58.100 0.022 0.000 1.098 348 Y CB 2.328 40.799 38.460 0.018 0.000 1.296 348 Y HN 0.273 nan 8.280 nan 0.000 0.494 349 T N -0.731 113.924 114.554 0.168 0.000 2.865 349 T HA 0.121 4.470 4.350 -0.000 0.000 0.294 349 T C 0.308 175.012 174.700 0.007 0.000 1.119 349 T CA -0.941 61.195 62.100 0.060 0.000 1.007 349 T CB 1.819 70.709 68.868 0.036 0.000 1.225 349 T HN 0.451 nan 8.240 nan 0.000 0.515 350 Q N 0.541 120.333 119.800 -0.013 0.000 2.226 350 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 350 Q C 2.006 177.977 176.000 -0.049 0.000 0.975 350 Q CA 1.489 57.269 55.803 -0.038 0.000 0.866 350 Q CB -0.187 28.535 28.738 -0.026 0.000 0.915 350 Q HN 0.805 nan 8.270 nan 0.000 0.440 351 E N 0.870 121.051 120.200 -0.032 0.000 2.160 351 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 351 E C 0.873 177.430 176.600 -0.073 0.000 0.991 351 E CA 1.471 57.850 56.400 -0.034 0.000 0.810 351 E CB 0.077 29.770 29.700 -0.011 0.000 0.742 351 E HN 0.256 nan 8.360 nan 0.000 0.466 352 D N 0.124 120.453 120.400 -0.118 0.000 2.347 352 D HA 0.038 4.678 4.640 -0.000 0.000 0.215 352 D C 0.051 176.084 176.300 -0.444 0.000 0.976 352 D CA 0.773 54.582 54.000 -0.318 0.000 0.884 352 D CB -0.007 40.579 40.800 -0.356 0.000 0.915 352 D HN 0.241 nan 8.370 nan 0.000 0.526 353 A N 0.722 123.396 122.820 -0.245 0.000 2.310 353 A HA 0.592 4.912 4.320 -0.000 0.000 0.299 353 A C 0.872 178.386 177.584 -0.117 0.000 1.147 353 A CA -0.239 51.676 52.037 -0.203 0.000 0.818 353 A CB 0.906 19.815 19.000 -0.153 0.000 1.096 353 A HN 0.109 nan 8.150 nan 0.000 0.495 354 G N 0.310 109.063 108.800 -0.079 0.000 2.588 354 G HA2 0.502 4.462 3.960 -0.000 0.000 0.281 354 G HA3 0.502 4.462 3.960 -0.000 0.000 0.281 354 G C 0.021 174.910 174.900 -0.018 0.000 1.236 354 G CA -0.793 44.289 45.100 -0.030 0.000 0.969 354 G HN 0.736 nan 8.290 nan 0.000 0.504 355 L N -0.363 120.858 121.223 -0.003 0.000 2.475 355 L HA 0.205 4.544 4.340 -0.000 0.000 0.253 355 L C 1.024 177.914 176.870 0.034 0.000 1.198 355 L CA -0.790 54.059 54.840 0.015 0.000 0.814 355 L CB 0.410 42.481 42.059 0.020 0.000 1.134 355 L HN 0.470 nan 8.230 nan 0.000 0.478 359 D N 0.485 120.880 120.400 -0.008 0.000 2.339 359 D HA 0.042 4.681 4.640 -0.000 0.000 0.217 359 D C 2.518 178.819 176.300 0.000 0.000 1.050 359 D CA 0.932 54.950 54.000 0.031 0.000 0.856 359 D CB 0.553 41.366 40.800 0.021 0.000 0.922 359 D HN 0.408 nan 8.370 nan 0.000 0.518 360 S N 0.544 116.220 115.700 -0.041 0.000 2.440 360 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 360 S C 2.098 176.613 174.600 -0.140 0.000 1.010 360 S CA 0.888 58.985 58.200 -0.172 0.000 0.972 360 S CB -0.261 62.744 63.200 -0.324 0.000 0.774 360 S HN 0.208 nan 8.310 nan 0.000 0.501 361 A N 1.188 124.034 122.820 0.043 0.000 2.234 361 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 361 A C 1.919 179.547 177.584 0.074 0.000 1.167 361 A CA 1.101 53.219 52.037 0.135 0.000 0.698 361 A CB -0.833 18.266 19.000 0.165 0.000 0.779 361 A HN 0.573 nan 8.150 nan 0.000 0.475 362 I N -0.978 119.620 120.570 0.047 0.000 2.700 362 I HA -0.139 4.031 4.170 -0.000 0.000 0.261 362 I C 2.240 178.384 176.117 0.044 0.000 1.219 362 I CA 1.883 63.221 61.300 0.063 0.000 1.463 362 I CB -0.381 37.667 38.000 0.079 0.000 1.092 362 I HN 0.261 nan 8.210 nan 0.000 0.452 363 T N 0.487 115.052 114.554 0.018 0.000 2.737 363 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 363 T C 1.719 176.455 174.700 0.059 0.000 1.038 363 T CA 1.638 63.769 62.100 0.053 0.000 1.144 363 T CB -0.094 68.785 68.868 0.019 0.000 0.866 363 T HN 0.470 nan 8.240 nan 0.000 0.434 364 E N 0.755 120.939 120.200 -0.027 0.000 2.152 364 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 364 E C 2.145 178.394 176.600 -0.586 0.000 0.983 364 E CA 1.071 57.230 56.400 -0.402 0.000 0.818 364 E CB -0.702 28.740 29.700 -0.430 0.000 0.758 364 E HN 0.463 nan 8.360 nan 0.000 0.467 365 T N 0.640 115.068 114.554 -0.210 0.000 3.007 365 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 365 T C 1.433 176.128 174.700 -0.008 0.000 1.107 365 T CA 0.952 62.994 62.100 -0.096 0.000 1.118 365 T CB -0.270 68.613 68.868 0.025 0.000 0.889 365 T HN 0.264 nan 8.240 nan 0.000 0.506 366 Y N 0.861 121.100 120.300 -0.103 0.000 2.476 366 Y HA 0.404 4.954 4.550 -0.000 0.000 0.283 366 Y C 1.729 177.627 175.900 -0.003 0.000 1.109 366 Y CA 0.603 58.687 58.100 -0.026 0.000 1.246 366 Y CB 0.372 38.831 38.460 -0.002 0.000 1.068 366 Y HN 0.228 nan 8.280 nan 0.000 0.552 367 G N -0.468 108.311 108.800 -0.034 0.000 2.273 367 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.162 367 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.162 367 G C -0.390 174.605 174.900 0.159 0.000 1.006 367 G CA 0.040 45.160 45.100 0.034 0.000 0.704 367 G HN 0.270 nan 8.290 nan 0.000 0.487 368 V N -0.445 119.569 119.914 0.166 0.000 3.285 368 V HA 0.954 5.074 4.120 -0.000 0.000 0.302 368 V C 1.781 177.988 176.094 0.189 0.000 1.247 368 V CA 0.809 63.224 62.300 0.192 0.000 1.035 368 V CB 0.991 32.941 31.823 0.211 0.000 1.223 368 V HN 1.950 nan 8.190 nan 0.000 0.475 369 G N 0.751 109.670 108.800 0.198 0.000 2.550 369 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.277 369 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.277 369 G C 1.112 176.123 174.900 0.185 0.000 1.190 369 G CA 0.417 45.659 45.100 0.236 0.000 0.971 369 G HN 1.795 nan 8.290 nan 0.000 0.559 370 G N -0.624 108.267 108.800 0.152 0.000 2.485 370 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.221 370 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.221 370 G C 1.693 176.788 174.900 0.325 0.000 1.115 370 G CA 1.568 46.765 45.100 0.161 0.000 0.751 370 G HN 0.565 nan 8.290 nan 0.000 0.567 371 F N 1.160 121.145 119.950 0.059 0.000 2.407 371 F HA 0.315 4.842 4.527 -0.000 0.000 0.299 371 F C 2.000 177.844 175.800 0.074 0.000 1.097 371 F CA -0.122 57.917 58.000 0.065 0.000 1.422 371 F CB 0.247 39.287 39.000 0.067 0.000 1.067 371 F HN 0.242 nan 8.300 nan 0.000 0.539 375 A N -0.007 122.820 122.820 0.011 0.000 2.067 375 A HA 0.572 4.892 4.320 -0.000 0.000 0.217 375 A C 1.343 178.929 177.584 0.005 0.000 1.156 375 A CA 1.703 53.736 52.037 -0.007 0.000 0.683 375 A CB -0.301 18.710 19.000 0.018 0.000 0.808 375 A HN 1.653 nan 8.150 nan 0.000 0.455 376 A N -0.110 122.726 122.820 0.027 0.000 3.214 376 A HA 0.542 4.861 4.320 -0.000 0.000 0.304 376 A C -1.396 176.211 177.584 0.038 0.000 0.969 376 A CA -0.713 51.347 52.037 0.038 0.000 0.986 376 A CB 0.223 19.258 19.000 0.059 0.000 1.073 376 A HN 0.210 nan 8.150 nan 0.000 0.487 377 P HA -0.164 nan 4.420 nan 0.000 0.226 377 P C 1.344 178.662 177.300 0.029 0.000 1.146 377 P CA 1.553 64.665 63.100 0.020 0.000 0.773 377 P CB 0.183 31.884 31.700 0.001 0.000 0.772 378 A N 0.907 123.748 122.820 0.035 0.000 2.066 378 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 378 A C 2.069 179.685 177.584 0.053 0.000 1.157 378 A CA 0.804 52.865 52.037 0.041 0.000 0.670 378 A CB -1.374 17.651 19.000 0.042 0.000 0.804 378 A HN 0.385 nan 8.150 nan 0.000 0.453 379 I N -3.209 117.398 120.570 0.062 0.000 3.444 379 I HA 0.015 4.185 4.170 -0.000 0.000 0.287 379 I C 1.481 177.638 176.117 0.066 0.000 1.302 379 I CA 0.235 61.578 61.300 0.071 0.000 1.368 379 I CB -0.392 37.654 38.000 0.078 0.000 1.048 379 I HN -0.018 nan 8.210 nan 0.000 0.487 380 V N 3.135 123.083 119.914 0.057 0.000 2.261 380 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 380 V C 0.316 176.442 176.094 0.053 0.000 1.047 380 V CA 2.477 64.809 62.300 0.054 0.000 1.015 380 V CB -1.830 30.017 31.823 0.040 0.000 0.642 380 V HN 0.415 nan 8.190 nan 0.000 0.446 381 P HA -0.205 nan 4.420 nan 0.000 0.216 381 P C 1.912 179.255 177.300 0.072 0.000 1.150 381 P CA 1.572 64.705 63.100 0.055 0.000 0.843 381 P CB -0.115 31.616 31.700 0.051 0.000 0.787 382 L N -1.080 120.192 121.223 0.082 0.000 2.275 382 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 382 L C 1.922 178.835 176.870 0.072 0.000 1.119 382 L CA 1.588 56.489 54.840 0.102 0.000 0.790 382 L CB -0.233 41.894 42.059 0.113 0.000 0.919 382 L HN -0.222 nan 8.230 nan 0.000 0.443 383 V N -0.873 119.075 119.914 0.057 0.000 3.502 383 V HA 0.551 4.670 4.120 -0.000 0.000 0.288 383 V C 0.677 176.795 176.094 0.039 0.000 1.461 383 V CA 0.279 62.601 62.300 0.037 0.000 1.029 383 V CB -0.121 31.724 31.823 0.037 0.000 0.843 383 V HN 0.558 nan 8.190 nan 0.000 0.438 384 G N -0.268 108.561 108.800 0.048 0.000 2.662 384 G HA2 0.455 4.415 3.960 -0.000 0.000 0.686 384 G HA3 0.455 4.415 3.960 -0.000 0.000 0.686 384 G C 0.146 175.082 174.900 0.061 0.000 1.271 384 G CA -0.479 44.650 45.100 0.047 0.000 0.816 384 G HN 1.693 nan 8.290 nan 0.000 0.608 385 G N -1.215 107.615 108.800 0.050 0.000 2.710 385 G HA2 0.487 4.446 3.960 -0.000 0.000 0.668 385 G HA3 0.487 4.446 3.960 -0.000 0.000 0.668 385 G C 0.154 175.067 174.900 0.022 0.000 1.320 385 G CA 0.341 45.469 45.100 0.047 0.000 0.860 385 G HN 2.367 nan 8.290 nan 0.000 0.538 386 T N -0.620 113.931 114.554 -0.005 0.000 2.847 386 T HA 0.547 4.896 4.350 -0.000 0.000 0.279 386 T C 2.100 176.782 174.700 -0.030 0.000 0.984 386 T CA 0.470 62.557 62.100 -0.021 0.000 0.988 386 T CB 1.559 70.402 68.868 -0.041 0.000 1.040 386 T HN 1.988 nan 8.240 nan 0.000 0.528 387 V N -0.171 119.726 119.914 -0.029 0.000 2.488 387 V HA 0.041 4.161 4.120 -0.000 0.000 0.246 387 V C 2.613 178.665 176.094 -0.071 0.000 1.046 387 V CA 1.553 63.832 62.300 -0.035 0.000 1.053 387 V CB -1.674 30.136 31.823 -0.021 0.000 0.679 387 V HN 0.972 nan 8.190 nan 0.000 0.458 388 A N 0.979 123.754 122.820 -0.075 0.000 1.894 388 A HA -0.379 3.941 4.320 -0.000 0.000 0.220 388 A C 2.079 179.561 177.584 -0.170 0.000 1.237 388 A CA 2.919 54.896 52.037 -0.100 0.000 0.660 388 A CB -1.113 17.837 19.000 -0.084 0.000 0.835 388 A HN 0.748 nan 8.150 nan 0.000 0.461 389 E N -0.670 119.399 120.200 -0.217 0.000 2.077 389 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 389 E C 2.306 178.525 176.600 -0.635 0.000 0.989 389 E CA 0.942 57.083 56.400 -0.431 0.000 0.800 389 E CB -0.331 29.143 29.700 -0.376 0.000 0.746 389 E HN 0.660 nan 8.360 nan 0.000 0.452 390 A N 1.128 123.767 122.820 -0.302 0.000 1.972 390 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 390 A C 2.148 179.677 177.584 -0.092 0.000 1.169 390 A CA 1.006 52.978 52.037 -0.109 0.000 0.635 390 A CB -0.500 18.515 19.000 0.025 0.000 0.810 390 A HN 0.142 nan 8.150 nan 0.000 0.446 391 L N -0.996 120.152 121.223 -0.125 0.000 2.156 391 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 391 L C 2.293 179.095 176.870 -0.113 0.000 1.095 391 L CA 1.166 55.952 54.840 -0.089 0.000 0.770 391 L CB -0.482 41.527 42.059 -0.084 0.000 0.914 391 L HN 0.364 nan 8.230 nan 0.000 0.439 392 N N -0.718 117.856 118.700 -0.210 0.000 2.270 392 N HA -0.160 4.580 4.740 -0.000 0.000 0.181 392 N C 1.745 177.176 175.510 -0.131 0.000 1.016 392 N CA 0.997 53.930 53.050 -0.196 0.000 0.870 392 N CB -0.049 38.284 38.487 -0.257 0.000 0.979 392 N HN 0.164 nan 8.380 nan 0.000 0.431 393 Y N 0.648 120.912 120.300 -0.060 0.000 2.181 393 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 393 Y C 2.604 178.425 175.900 -0.131 0.000 1.146 393 Y CA 1.024 59.069 58.100 -0.091 0.000 1.164 393 Y CB -0.809 37.613 38.460 -0.064 0.000 0.982 393 Y HN 0.020 nan 8.280 nan 0.000 0.515 394 S N -0.227 115.521 115.700 0.079 0.000 2.399 394 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 394 S C 1.922 176.501 174.600 -0.034 0.000 1.022 394 S CA 1.246 59.453 58.200 0.011 0.000 0.983 394 S CB -0.193 63.031 63.200 0.039 0.000 0.803 394 S HN 0.433 nan 8.310 nan 0.000 0.480 395 K N 1.110 121.490 120.400 -0.033 0.000 2.103 395 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 395 K C 1.034 177.601 176.600 -0.055 0.000 1.052 395 K CA 0.687 56.949 56.287 -0.042 0.000 0.945 395 K CB -0.006 32.467 32.500 -0.044 0.000 0.722 395 K HN 0.624 nan 8.250 nan 0.000 0.443 399 E N 1.619 121.785 120.200 -0.056 0.000 2.358 399 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 399 E C 1.551 178.129 176.600 -0.036 0.000 1.010 399 E CA 1.468 57.844 56.400 -0.041 0.000 0.856 399 E CB 0.378 30.049 29.700 -0.047 0.000 0.795 399 E HN 0.667 nan 8.360 nan 0.000 0.504 400 I N -2.058 118.484 120.570 -0.046 0.000 4.009 400 I HA 0.204 4.374 4.170 -0.000 0.000 0.331 400 I C 0.337 176.472 176.117 0.031 0.000 1.462 400 I CA -0.381 60.906 61.300 -0.022 0.000 1.117 400 I CB 0.526 38.495 38.000 -0.050 0.000 1.091 400 I HN -0.188 nan 8.210 nan 0.000 0.410 401 T N -2.853 111.721 114.554 0.033 0.000 2.905 401 T HA 0.455 4.804 4.350 -0.000 0.000 0.283 401 T C 0.659 175.383 174.700 0.040 0.000 1.031 401 T CA -0.179 61.962 62.100 0.068 0.000 1.002 401 T CB 1.971 70.902 68.868 0.105 0.000 1.200 401 T HN 0.011 nan 8.240 nan 0.000 0.560 402 T N 0.194 114.771 114.554 0.038 0.000 3.021 402 T HA 0.257 4.607 4.350 -0.000 0.000 0.245 402 T C 0.376 175.085 174.700 0.015 0.000 1.028 402 T CA 0.463 62.576 62.100 0.021 0.000 1.139 402 T CB -0.232 68.645 68.868 0.015 0.000 0.884 402 T HN 0.879 nan 8.240 nan 0.000 0.457 403 K N 0.518 120.927 120.400 0.015 0.000 2.642 403 K HA 0.436 4.756 4.320 -0.000 0.000 0.290 403 K C -1.858 174.748 176.600 0.010 0.000 1.006 403 K CA -0.965 55.329 56.287 0.012 0.000 0.869 403 K CB 1.256 33.762 32.500 0.010 0.000 1.499 403 K HN -0.106 nan 8.250 nan 0.000 0.403 404 E N 1.135 121.343 120.200 0.014 0.000 2.384 404 E HA -0.008 4.342 4.350 -0.000 0.000 0.266 404 E C -0.597 176.006 176.600 0.006 0.000 1.012 404 E CA -0.372 56.037 56.400 0.015 0.000 0.901 404 E CB 0.525 30.241 29.700 0.027 0.000 0.967 404 E HN 0.363 nan 8.360 nan 0.000 0.435 405 N N 4.581 123.277 118.700 -0.007 0.000 2.469 405 N HA 0.073 4.812 4.740 -0.000 0.000 0.239 405 N C -1.926 173.598 175.510 0.023 0.000 1.053 405 N CA -2.243 50.798 53.050 -0.014 0.000 0.937 405 N CB 0.870 39.309 38.487 -0.079 0.000 1.163 405 N HN 0.223 nan 8.380 nan 0.000 0.509 406 P HA -0.027 nan 4.420 nan 0.000 0.239 406 P C 0.011 177.343 177.300 0.053 0.000 1.184 406 P CA 0.721 63.849 63.100 0.046 0.000 0.760 406 P CB 0.497 32.218 31.700 0.036 0.000 0.884 407 N N -0.449 118.280 118.700 0.049 0.000 2.356 407 N HA 0.058 4.798 4.740 -0.000 0.000 0.178 407 N C 0.139 175.682 175.510 0.054 0.000 1.075 407 N CA 0.398 53.477 53.050 0.049 0.000 0.889 407 N CB 0.895 39.413 38.487 0.052 0.000 0.999 407 N HN 0.071 nan 8.380 nan 0.000 0.464 408 V N 1.932 121.888 119.914 0.070 0.000 2.409 408 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 408 V C 0.062 176.229 176.094 0.121 0.000 1.017 408 V CA -0.637 61.712 62.300 0.081 0.000 0.841 408 V CB 1.368 33.247 31.823 0.094 0.000 1.003 408 V HN 0.167 nan 8.190 nan 0.000 0.426 409 T N 2.241 116.920 114.554 0.208 0.000 2.926 409 T HA 0.842 5.191 4.350 -0.000 0.000 0.289 409 T C -0.680 174.167 174.700 0.247 0.000 1.054 409 T CA -0.805 61.456 62.100 0.267 0.000 1.015 409 T CB 2.322 71.434 68.868 0.406 0.000 1.167 409 T HN 0.290 nan 8.240 nan 0.000 0.526 410 I N 2.080 122.683 120.570 0.055 0.000 2.476 410 I HA 0.306 4.475 4.170 -0.000 0.000 0.281 410 I C -2.054 173.820 176.117 -0.406 0.000 1.040 410 I CA -2.641 58.587 61.300 -0.120 0.000 1.094 410 I CB 2.603 40.569 38.000 -0.057 0.000 1.219 410 I HN 0.442 nan 8.210 nan 0.000 0.450 411 P HA -0.173 nan 4.420 nan 0.000 0.215 411 P C 1.695 178.574 177.300 -0.702 0.000 1.153 411 P CA 0.968 63.340 63.100 -1.213 0.000 0.853 411 P CB 0.461 31.604 31.700 -0.929 0.000 0.788 412 V N -1.122 118.558 119.914 -0.389 0.000 2.759 412 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 412 V C 1.448 177.429 176.094 -0.187 0.000 1.080 412 V CA 1.355 63.514 62.300 -0.236 0.000 1.101 412 V CB -0.834 30.898 31.823 -0.151 0.000 0.698 412 V HN -0.025 nan 8.190 nan 0.000 0.477 413 L N 0.494 121.597 121.223 -0.199 0.000 2.783 413 L HA 0.383 4.723 4.340 -0.000 0.000 0.236 413 L C 0.682 177.495 176.870 -0.094 0.000 1.225 413 L CA 0.340 55.110 54.840 -0.116 0.000 1.026 413 L CB -0.834 41.179 42.059 -0.075 0.000 1.314 413 L HN 0.314 nan 8.230 nan 0.000 0.489 414 D N -0.443 119.866 120.400 -0.153 0.000 2.800 414 D HA -0.275 4.365 4.640 -0.000 0.000 0.232 414 D C 0.214 176.628 176.300 0.189 0.000 1.137 414 D CA 0.723 54.730 54.000 0.012 0.000 0.718 414 D CB -1.056 39.790 40.800 0.076 0.000 1.084 414 D HN 0.179 nan 8.370 nan 0.000 0.432 418 I N -0.198 120.400 120.570 0.047 0.000 2.892 418 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 418 I C -2.215 173.927 176.117 0.042 0.000 1.205 418 I CA -1.809 59.523 61.300 0.052 0.000 1.409 418 I CB 0.852 38.882 38.000 0.050 0.000 1.367 418 I HN 0.141 nan 8.210 nan 0.000 0.597 419 P HA 0.206 nan 4.420 nan 0.000 0.280 419 P C -0.931 176.453 177.300 0.140 0.000 1.300 419 P CA -0.041 63.118 63.100 0.097 0.000 0.785 419 P CB 0.729 32.477 31.700 0.080 0.000 0.874 420 T N 1.958 116.541 114.554 0.048 0.000 2.823 420 T HA 0.640 4.989 4.350 -0.000 0.000 0.279 420 T C 0.412 175.131 174.700 0.032 0.000 0.998 420 T CA -0.141 61.953 62.100 -0.009 0.000 0.994 420 T CB 1.304 70.109 68.868 -0.105 0.000 0.960 420 T HN 0.608 nan 8.240 nan 0.000 0.448 421 G N 3.370 112.200 108.800 0.049 0.000 2.956 421 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.263 421 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.263 421 G C -0.217 174.745 174.900 0.102 0.000 1.090 421 G CA -1.111 44.026 45.100 0.062 0.000 1.185 421 G HN 0.657 nan 8.290 nan 0.000 0.566 422 I N 1.183 121.843 120.570 0.151 0.000 2.821 422 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 422 I C 0.550 176.755 176.117 0.147 0.000 1.210 422 I CA -0.181 61.232 61.300 0.187 0.000 1.430 422 I CB 0.556 38.710 38.000 0.256 0.000 1.356 422 I HN 0.470 nan 8.210 nan 0.000 0.563 423 D N 6.589 127.058 120.400 0.114 0.000 2.440 423 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 423 D C 0.920 177.281 176.300 0.100 0.000 1.084 423 D CA -0.604 53.448 54.000 0.087 0.000 0.843 423 D CB 1.768 42.596 40.800 0.047 0.000 1.097 423 D HN 0.211 nan 8.370 nan 0.000 0.531 424 V N 3.922 123.922 119.914 0.144 0.000 2.317 424 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 424 V C 2.342 178.491 176.094 0.091 0.000 1.065 424 V CA 1.360 63.774 62.300 0.190 0.000 1.049 424 V CB -0.488 31.433 31.823 0.162 0.000 0.651 424 V HN 0.560 nan 8.190 nan 0.000 0.450 425 L N -0.386 120.875 121.223 0.064 0.000 2.042 425 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 425 L C 2.407 179.298 176.870 0.035 0.000 1.076 425 L CA 1.990 56.864 54.840 0.056 0.000 0.749 425 L CB -0.767 41.337 42.059 0.076 0.000 0.893 425 L HN 0.318 nan 8.230 nan 0.000 0.432 426 K N -1.416 118.999 120.400 0.026 0.000 2.062 426 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 426 K C 2.012 178.584 176.600 -0.047 0.000 1.051 426 K CA 1.082 57.371 56.287 0.003 0.000 0.941 426 K CB -0.330 32.176 32.500 0.010 0.000 0.719 426 K HN 0.111 nan 8.250 nan 0.000 0.440 427 V N 1.900 121.759 119.914 -0.091 0.000 2.332 427 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 427 V C 2.228 178.223 176.094 -0.164 0.000 1.055 427 V CA 1.499 63.673 62.300 -0.211 0.000 1.038 427 V CB -0.420 31.113 31.823 -0.482 0.000 0.651 427 V HN 0.223 nan 8.190 nan 0.000 0.450 428 L N 0.253 121.422 121.223 -0.089 0.000 1.994 428 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 428 L C 2.625 179.474 176.870 -0.035 0.000 1.071 428 L CA 2.531 57.344 54.840 -0.044 0.000 0.745 428 L CB -1.562 40.498 42.059 0.002 0.000 0.892 428 L HN 0.635 nan 8.230 nan 0.000 0.431 429 E N -0.028 120.160 120.200 -0.020 0.000 2.051 429 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 429 E C 1.992 178.574 176.600 -0.029 0.000 0.991 429 E CA 2.335 58.725 56.400 -0.016 0.000 0.799 429 E CB -0.380 29.321 29.700 0.002 0.000 0.748 429 E HN 0.516 nan 8.360 nan 0.000 0.449 430 T N -2.816 111.713 114.554 -0.041 0.000 3.023 430 T HA 0.280 4.630 4.350 -0.000 0.000 0.266 430 T C 1.196 175.863 174.700 -0.056 0.000 1.093 430 T CA 0.566 62.639 62.100 -0.046 0.000 1.129 430 T CB -0.712 68.125 68.868 -0.052 0.000 0.899 430 T HN 0.634 nan 8.240 nan 0.000 0.491 434 P HA 0.022 nan 4.420 nan 0.000 0.264 434 P C -0.784 176.600 177.300 0.140 0.000 1.183 434 P CA -0.040 63.175 63.100 0.192 0.000 0.763 434 P CB 0.693 32.620 31.700 0.378 0.000 0.807 435 V N 5.527 125.521 119.914 0.134 0.000 2.364 435 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 435 V C -0.281 175.864 176.094 0.086 0.000 1.036 435 V CA -0.463 61.816 62.300 -0.036 0.000 0.880 435 V CB -0.236 31.359 31.823 -0.379 0.000 0.991 435 V HN 0.307 nan 8.190 nan 0.000 0.460 436 I N 6.802 127.400 120.570 0.047 0.000 2.460 436 I HA 0.500 4.670 4.170 -0.000 0.000 0.298 436 I C -0.260 175.824 176.117 -0.054 0.000 0.989 436 I CA -0.653 60.683 61.300 0.060 0.000 1.173 436 I CB 1.989 40.081 38.000 0.153 0.000 1.338 436 I HN 0.813 nan 8.210 nan 0.000 0.456 437 N N 2.894 121.492 118.700 -0.170 0.000 2.370 437 N HA 0.670 5.410 4.740 -0.000 0.000 0.303 437 N C -0.831 174.461 175.510 -0.364 0.000 1.103 437 N CA -0.474 52.433 53.050 -0.238 0.000 0.848 437 N CB 2.204 40.565 38.487 -0.210 0.000 1.235 437 N HN 0.650 nan 8.380 nan 0.000 0.496 438 T N -0.774 113.693 114.554 -0.145 0.000 2.830 438 T HA 0.684 5.034 4.350 -0.000 0.000 0.322 438 T C -1.523 173.198 174.700 0.034 0.000 1.501 438 T CA -0.594 61.507 62.100 0.001 0.000 1.036 438 T CB 0.636 69.569 68.868 0.109 0.000 1.379 438 T HN 0.863 nan 8.240 nan 0.000 0.493 439 A N 3.046 125.930 122.820 0.107 0.000 2.425 439 A HA 0.679 4.999 4.320 -0.000 0.000 0.249 439 A C 0.093 177.700 177.584 0.039 0.000 1.084 439 A CA -0.359 51.721 52.037 0.071 0.000 0.781 439 A CB -0.262 18.853 19.000 0.192 0.000 1.019 439 A HN 0.766 nan 8.150 nan 0.000 0.490 440 I N 1.751 122.264 120.570 -0.094 0.000 2.353 440 I HA 0.491 4.660 4.170 -0.000 0.000 0.293 440 I C 0.644 176.665 176.117 -0.160 0.000 0.992 440 I CA -0.099 61.126 61.300 -0.125 0.000 1.268 440 I CB 1.553 39.425 38.000 -0.214 0.000 1.387 440 I HN 0.697 nan 8.210 nan 0.000 0.478 441 A N 4.929 127.721 122.820 -0.046 0.000 2.337 441 A HA 0.492 4.812 4.320 -0.000 0.000 0.331 441 A C -0.723 176.838 177.584 -0.039 0.000 1.137 441 A CA -0.524 51.513 52.037 -0.001 0.000 0.807 441 A CB 0.703 19.847 19.000 0.239 0.000 1.250 441 A HN 0.800 nan 8.150 nan 0.000 0.468 442 H N 0.211 119.217 119.070 -0.107 0.000 2.771 442 H HA 0.208 4.764 4.556 -0.000 0.000 0.364 442 H C 1.450 176.765 175.328 -0.022 0.000 1.133 442 H CA 0.782 56.782 56.048 -0.080 0.000 1.423 442 H CB 0.954 30.676 29.762 -0.066 0.000 1.425 442 H HN 0.664 nan 8.280 nan 0.000 0.606 443 K N 1.934 122.400 120.400 0.110 0.000 2.432 443 K HA 0.046 4.365 4.320 -0.000 0.000 0.196 443 K C -0.322 176.392 176.600 0.190 0.000 1.038 443 K CA 0.678 57.037 56.287 0.119 0.000 0.986 443 K CB 0.458 32.979 32.500 0.036 0.000 0.782 443 K HN 0.443 nan 8.250 nan 0.000 0.485 444 E N 2.231 122.646 120.200 0.359 0.000 2.231 444 E HA 0.274 4.624 4.350 -0.000 0.000 0.277 444 E C -2.484 174.135 176.600 0.032 0.000 0.999 444 E CA -2.576 53.893 56.400 0.114 0.000 0.827 444 E CB 1.365 31.051 29.700 -0.024 0.000 1.101 444 E HN 0.007 nan 8.360 nan 0.000 0.393 445 P HA 0.124 nan 4.420 nan 0.000 0.273 445 P C 0.546 177.848 177.300 0.002 0.000 1.250 445 P CA 0.234 63.347 63.100 0.021 0.000 0.793 445 P CB 0.467 32.178 31.700 0.020 0.000 1.011 446 G N 0.088 108.904 108.800 0.026 0.000 2.564 446 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 446 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 446 G C 0.065 174.965 174.900 -0.000 0.000 1.242 446 G CA 0.061 45.172 45.100 0.019 0.000 0.951 446 G HN 0.708 nan 8.290 nan 0.000 0.564 447 I N -1.731 118.820 120.570 -0.031 0.000 7.292 447 I HA -0.157 4.013 4.170 -0.000 0.000 0.126 447 I C 1.406 177.521 176.117 -0.003 0.000 1.519 447 I CA 1.602 62.874 61.300 -0.046 0.000 2.398 447 I CB -1.115 36.770 38.000 -0.192 0.000 3.030 447 I HN 1.931 nan 8.210 nan 0.000 0.266 451 G N 1.385 109.460 108.800 -1.208 0.000 2.323 451 G HA2 0.783 4.742 3.960 -0.000 0.000 0.291 451 G HA3 0.783 4.742 3.960 -0.000 0.000 0.291 451 G C -2.072 172.499 174.900 -0.549 0.000 1.278 451 G CA 0.027 44.467 45.100 -1.100 0.000 0.860 451 G HN 0.984 nan 8.290 nan 0.000 0.504 452 A N -1.831 120.808 122.820 -0.301 0.000 2.612 452 A HA 1.131 5.451 4.320 -0.000 0.000 0.293 452 A C 0.055 177.591 177.584 -0.080 0.000 1.075 452 A CA 0.471 52.426 52.037 -0.136 0.000 0.680 452 A CB 1.392 20.357 19.000 -0.058 0.000 1.279 452 A HN 2.634 nan 8.150 nan 0.000 0.411 453 G N -0.686 108.083 108.800 -0.052 0.000 2.435 453 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 453 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 453 G C -2.318 172.560 174.900 -0.037 0.000 1.240 453 G CA -0.528 44.551 45.100 -0.035 0.000 0.872 453 G HN 0.906 nan 8.290 nan 0.000 0.480 454 L N 0.592 121.796 121.223 -0.032 0.000 2.334 454 L HA 0.897 5.236 4.340 -0.000 0.000 0.276 454 L C 0.514 177.365 176.870 -0.032 0.000 1.014 454 L CA -0.513 54.297 54.840 -0.049 0.000 0.815 454 L CB 1.424 43.450 42.059 -0.055 0.000 1.268 454 L HN 0.873 nan 8.230 nan 0.000 0.428 455 T N 2.241 116.779 114.554 -0.026 0.000 2.754 455 T HA 0.677 5.027 4.350 -0.000 0.000 0.296 455 T C -1.170 173.524 174.700 -0.010 0.000 1.205 455 T CA -0.562 61.536 62.100 -0.004 0.000 1.009 455 T CB 1.434 70.324 68.868 0.037 0.000 1.368 455 T HN 0.665 nan 8.240 nan 0.000 0.509 456 N N 1.246 119.930 118.700 -0.026 0.000 2.321 456 N HA 0.633 5.373 4.740 -0.000 0.000 0.290 456 N C -2.872 172.536 175.510 -0.170 0.000 1.212 456 N CA -1.517 51.498 53.050 -0.057 0.000 0.767 456 N CB 2.096 40.544 38.487 -0.065 0.000 1.494 456 N HN 0.380 nan 8.380 nan 0.000 0.479 457 P HA 0.188 nan 4.420 nan 0.000 0.271 457 P C -2.641 174.455 177.300 -0.340 0.000 1.244 457 P CA -0.870 61.741 63.100 -0.816 0.000 0.793 457 P CB -0.400 30.883 31.700 -0.695 0.000 0.984 458 P HA 0.121 nan 4.420 nan 0.000 0.274 458 P C 0.220 177.550 177.300 0.050 0.000 1.237 458 P CA -0.109 62.947 63.100 -0.074 0.000 0.793 458 P CB 0.407 32.089 31.700 -0.030 0.000 0.977 459 A N 2.635 125.500 122.820 0.073 0.000 1.874 459 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 459 A C 1.932 179.615 177.584 0.165 0.000 1.189 459 A CA 1.336 53.458 52.037 0.142 0.000 0.615 459 A CB -1.584 17.452 19.000 0.060 0.000 0.830 459 A HN 0.740 nan 8.150 nan 0.000 0.443 460 N N 0.789 119.545 118.700 0.093 0.000 2.144 460 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 460 N C 1.577 177.130 175.510 0.071 0.000 1.006 460 N CA 2.128 55.224 53.050 0.078 0.000 0.880 460 N CB -0.845 37.682 38.487 0.066 0.000 1.018 460 N HN 0.241 nan 8.380 nan 0.000 0.443 461 V N 0.207 120.154 119.914 0.054 0.000 2.407 461 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 461 V C 1.953 177.908 176.094 -0.232 0.000 1.055 461 V CA 1.619 63.889 62.300 -0.050 0.000 1.049 461 V CB -0.671 31.101 31.823 -0.085 0.000 0.662 461 V HN 0.178 nan 8.190 nan 0.000 0.455 462 F N 0.456 120.380 119.950 -0.044 0.000 2.187 462 F HA -0.047 4.479 4.527 -0.000 0.000 0.295 462 F C 2.154 177.890 175.800 -0.108 0.000 1.091 462 F CA 1.632 59.583 58.000 -0.082 0.000 1.308 462 F CB -0.792 38.181 39.000 -0.044 0.000 1.030 462 F HN 0.215 nan 8.300 nan 0.000 0.487 463 N N 0.379 119.145 118.700 0.110 0.000 2.037 463 N HA -0.236 4.503 4.740 -0.000 0.000 0.196 463 N C 1.645 177.133 175.510 -0.037 0.000 1.034 463 N CA 1.732 54.803 53.050 0.036 0.000 0.861 463 N CB -0.354 38.162 38.487 0.047 0.000 1.039 463 N HN 0.397 nan 8.380 nan 0.000 0.427 464 E N 0.579 120.739 120.200 -0.066 0.000 2.110 464 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 464 E C 2.097 178.491 176.600 -0.344 0.000 0.988 464 E CA 0.904 57.261 56.400 -0.071 0.000 0.804 464 E CB -0.072 29.684 29.700 0.093 0.000 0.745 464 E HN 0.415 nan 8.360 nan 0.000 0.458 465 A N 1.924 124.305 122.820 -0.732 0.000 1.872 465 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 465 A C 2.165 179.534 177.584 -0.358 0.000 1.187 465 A CA 0.644 52.079 52.037 -1.002 0.000 0.614 465 A CB -0.592 17.819 19.000 -0.983 0.000 0.826 465 A HN 0.243 nan 8.150 nan 0.000 0.442 466 L N 0.075 121.189 121.223 -0.181 0.000 1.997 466 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 466 L C 2.212 179.053 176.870 -0.048 0.000 1.074 466 L CA 2.664 57.465 54.840 -0.066 0.000 0.763 466 L CB -0.920 41.133 42.059 -0.009 0.000 0.890 466 L HN 0.433 nan 8.230 nan 0.000 0.434 467 K N -0.140 120.235 120.400 -0.041 0.000 2.020 467 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 467 K C 2.109 178.715 176.600 0.010 0.000 1.050 467 K CA 1.824 58.109 56.287 -0.002 0.000 0.929 467 K CB -0.386 32.126 32.500 0.021 0.000 0.714 467 K HN 0.520 nan 8.250 nan 0.000 0.443 468 A N 1.361 124.191 122.820 0.015 0.000 1.948 468 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 468 A C 2.158 179.754 177.584 0.019 0.000 1.177 468 A CA 1.501 53.577 52.037 0.066 0.000 0.636 468 A CB -0.639 18.489 19.000 0.213 0.000 0.815 468 A HN 0.173 nan 8.150 nan 0.000 0.449 469 L N -0.694 120.522 121.223 -0.010 0.000 1.993 469 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 469 L C 2.637 179.505 176.870 -0.003 0.000 1.074 469 L CA 1.379 56.213 54.840 -0.010 0.000 0.746 469 L CB -0.671 41.377 42.059 -0.018 0.000 0.896 469 L HN 0.376 nan 8.230 nan 0.000 0.435 470 V N -1.014 118.901 119.914 0.002 0.000 2.828 470 V HA -0.192 3.928 4.120 -0.000 0.000 0.260 470 V C 2.218 178.317 176.094 0.009 0.000 1.101 470 V CA 1.729 64.035 62.300 0.009 0.000 1.123 470 V CB -0.603 31.230 31.823 0.017 0.000 0.704 470 V HN 0.354 nan 8.190 nan 0.000 0.493 471 A N 0.082 122.907 122.820 0.008 0.000 1.975 471 A HA 0.007 4.326 4.320 -0.000 0.000 0.215 471 A C 2.269 179.854 177.584 0.001 0.000 1.170 471 A CA 1.670 53.712 52.037 0.009 0.000 0.656 471 A CB -0.828 18.182 19.000 0.016 0.000 0.821 471 A HN 0.549 nan 8.150 nan 0.000 0.449 472 T N 0.653 115.203 114.554 -0.006 0.000 2.821 472 T HA -0.040 4.309 4.350 -0.000 0.000 0.267 472 T C 1.529 176.221 174.700 -0.014 0.000 1.046 472 T CA 1.396 63.487 62.100 -0.016 0.000 1.139 472 T CB -0.395 68.458 68.868 -0.025 0.000 0.871 472 T HN 0.441 nan 8.240 nan 0.000 0.454 473 I N 0.610 121.175 120.570 -0.009 0.000 3.334 473 I HA 0.110 4.279 4.170 -0.000 0.000 0.282 473 I C 0.394 176.509 176.117 -0.003 0.000 1.313 473 I CA 0.127 61.422 61.300 -0.008 0.000 1.396 473 I CB -0.378 37.619 38.000 -0.005 0.000 1.054 473 I HN 0.193 nan 8.210 nan 0.000 0.495 474 N N 0.000 118.699 118.700 -0.001 0.000 1.763 474 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 474 N CA 0.000 53.050 53.050 0.000 0.000 0.885 474 N CB 0.000 38.488 38.487 0.002 0.000 1.341 474 N HN 0.000 nan 8.380 nan 0.000 0.667