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 2waj_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGXX GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLCQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDCTLKI LDFGLARXXX TSFMMTPYVV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDP AEVEAPPPQX XDKQLDEREH TIEEWKELIY DATA SEQUENCE KEVMN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.525 175.510 0.025 0.000 1.280 46 N CA 0.000 53.103 53.050 0.088 0.000 0.885 46 N CB 0.000 38.574 38.487 0.145 0.000 1.341 47 Q N 1.140 120.905 119.800 -0.059 0.000 2.444 47 Q HA 0.205 4.510 4.340 -0.060 0.000 0.206 47 Q C -0.457 175.227 176.000 -0.527 0.000 0.948 47 Q CA 0.599 56.201 55.803 -0.336 0.000 0.946 47 Q CB -0.001 28.458 28.738 -0.466 0.000 1.027 47 Q HN 0.387 nan 8.270 nan 0.000 0.513 48 F N 0.869 120.844 119.950 0.042 0.000 2.575 48 F HA 0.560 5.051 4.527 -0.060 0.000 0.330 48 F C -0.385 175.528 175.800 0.188 0.000 1.056 48 F CA -1.440 56.602 58.000 0.071 0.000 0.964 48 F CB 1.333 40.350 39.000 0.028 0.000 1.258 48 F HN 0.014 nan 8.300 nan 0.000 0.484 49 Y N -1.821 118.604 120.300 0.208 0.000 2.597 49 Y HA 0.781 5.295 4.550 -0.060 0.000 0.340 49 Y C -1.392 174.603 175.900 0.158 0.000 1.097 49 Y CA -1.543 56.644 58.100 0.145 0.000 1.037 49 Y CB 1.197 39.709 38.460 0.087 0.000 1.305 49 Y HN 0.404 nan 8.280 nan 0.000 0.463 50 S N 1.437 117.175 115.700 0.065 0.000 2.537 50 S HA 0.805 5.239 4.470 -0.060 0.000 0.301 50 S C -1.501 173.130 174.600 0.052 0.000 1.092 50 S CA -0.743 57.452 58.200 -0.009 0.000 1.048 50 S CB 1.754 64.996 63.200 0.069 0.000 1.053 50 S HN 0.795 nan 8.310 nan 0.000 0.501 51 V N 2.299 122.241 119.914 0.046 0.000 2.932 51 V HA 0.417 4.501 4.120 -0.060 0.000 0.307 51 V C -1.447 174.730 176.094 0.139 0.000 1.147 51 V CA -0.792 61.577 62.300 0.115 0.000 0.951 51 V CB 2.184 34.094 31.823 0.145 0.000 1.031 51 V HN 0.809 nan 8.190 nan 0.000 0.426 52 E N 3.858 124.129 120.200 0.118 0.000 2.217 52 E HA 0.314 4.628 4.350 -0.060 0.000 0.279 52 E C -0.840 175.818 176.600 0.098 0.000 1.068 52 E CA 0.088 56.557 56.400 0.115 0.000 0.882 52 E CB 1.399 31.149 29.700 0.084 0.000 1.039 52 E HN 0.433 nan 8.360 nan 0.000 0.418 53 V N 3.107 123.097 119.914 0.126 0.000 2.325 53 V HA 0.489 4.573 4.120 -0.060 0.000 0.280 53 V C 0.927 177.062 176.094 0.067 0.000 1.016 53 V CA -0.005 62.318 62.300 0.039 0.000 0.818 53 V CB 0.587 32.324 31.823 -0.144 0.000 1.019 53 V HN 0.912 nan 8.190 nan 0.000 0.434 54 G N 5.466 114.290 108.800 0.040 0.000 2.556 54 G HA2 -0.259 3.665 3.960 -0.060 0.000 0.283 54 G HA3 -0.259 3.665 3.960 -0.060 0.000 0.283 54 G C 0.018 174.951 174.900 0.055 0.000 1.177 54 G CA 0.452 45.577 45.100 0.043 0.000 0.978 54 G HN 0.960 nan 8.290 nan 0.000 0.554 55 D N 0.477 120.909 120.400 0.054 0.000 2.894 55 D HA 0.537 5.141 4.640 -0.060 0.000 0.248 55 D C 0.231 176.569 176.300 0.063 0.000 1.291 55 D CA 0.249 54.278 54.000 0.049 0.000 0.840 55 D CB 0.530 41.348 40.800 0.030 0.000 1.044 55 D HN 0.432 nan 8.370 nan 0.000 0.484 56 S N -0.498 115.268 115.700 0.111 0.000 2.521 56 S HA 0.513 4.947 4.470 -0.060 0.000 0.295 56 S C -0.295 174.424 174.600 0.199 0.000 1.098 56 S CA -0.784 57.502 58.200 0.142 0.000 0.999 56 S CB 1.693 65.032 63.200 0.231 0.000 1.034 56 S HN 0.169 nan 8.310 nan 0.000 0.483 57 T N 3.215 117.844 114.554 0.125 0.000 2.794 57 T HA 0.419 4.733 4.350 -0.060 0.000 0.296 57 T C -0.803 174.003 174.700 0.177 0.000 0.949 57 T CA 0.096 62.285 62.100 0.148 0.000 1.101 57 T CB -0.167 68.747 68.868 0.076 0.000 0.905 57 T HN 0.336 nan 8.240 nan 0.000 0.516 58 F N 2.250 122.250 119.950 0.084 0.000 2.375 58 F HA 0.326 4.817 4.527 -0.060 0.000 0.361 58 F C 0.802 176.596 175.800 -0.009 0.000 1.117 58 F CA -0.718 57.367 58.000 0.142 0.000 1.037 58 F CB 1.436 40.500 39.000 0.107 0.000 1.192 58 F HN 0.398 nan 8.300 nan 0.000 0.452 59 T N 4.927 119.513 114.554 0.053 0.000 2.801 59 T HA 0.562 4.876 4.350 -0.060 0.000 0.306 59 T C -0.373 174.206 174.700 -0.202 0.000 1.020 59 T CA -0.497 61.559 62.100 -0.074 0.000 0.948 59 T CB 0.381 69.245 68.868 -0.006 0.000 0.962 59 T HN 0.396 nan 8.240 nan 0.000 0.465 60 V N 1.754 121.600 119.914 -0.113 0.000 3.126 60 V HA 0.688 4.772 4.120 -0.060 0.000 0.314 60 V C -0.182 175.966 176.094 0.089 0.000 1.138 60 V CA -1.578 60.755 62.300 0.053 0.000 1.034 60 V CB 1.330 33.227 31.823 0.122 0.000 1.075 60 V HN 0.680 nan 8.190 nan 0.000 0.442 61 L N 1.528 122.629 121.223 -0.204 0.000 2.485 61 L HA 0.228 4.533 4.340 -0.060 0.000 0.275 61 L C 1.733 178.544 176.870 -0.099 0.000 1.207 61 L CA 0.109 54.685 54.840 -0.440 0.000 0.855 61 L CB 0.306 41.945 42.059 -0.700 0.000 1.114 61 L HN 0.800 nan 8.230 nan 0.000 0.485 62 K N 2.112 122.453 120.400 -0.098 0.000 2.281 62 K HA -0.196 4.088 4.320 -0.060 0.000 0.203 62 K C 1.941 178.472 176.600 -0.115 0.000 1.046 62 K CA 1.296 57.584 56.287 0.001 0.000 0.938 62 K CB -0.101 32.332 32.500 -0.111 0.000 0.737 62 K HN 0.567 nan 8.250 nan 0.000 0.458 63 R N 0.053 120.366 120.500 -0.312 0.000 2.152 63 R HA -0.125 4.179 4.340 -0.060 0.000 0.232 63 R C 0.022 176.097 176.300 -0.375 0.000 1.117 63 R CA 0.973 56.816 56.100 -0.430 0.000 0.981 63 R CB -0.479 29.418 30.300 -0.672 0.000 0.870 63 R HN 0.042 nan 8.270 nan 0.000 0.451 64 Y N 2.231 122.550 120.300 0.030 0.000 2.404 64 Y HA 0.301 4.815 4.550 -0.060 0.000 0.344 64 Y C 0.313 176.342 175.900 0.215 0.000 0.995 64 Y CA -0.673 57.480 58.100 0.088 0.000 1.201 64 Y CB 0.814 39.335 38.460 0.101 0.000 1.151 64 Y HN -0.003 nan 8.280 nan 0.000 0.517 65 Q N 1.650 121.652 119.800 0.336 0.000 2.399 65 Q HA 0.249 4.553 4.340 -0.060 0.000 0.276 65 Q C -0.101 176.058 176.000 0.265 0.000 1.098 65 Q CA -0.940 55.041 55.803 0.297 0.000 0.827 65 Q CB 2.111 30.997 28.738 0.247 0.000 1.386 65 Q HN 0.845 nan 8.270 nan 0.000 0.443 66 N N 1.045 119.864 118.700 0.198 0.000 2.746 66 N HA -0.156 4.548 4.740 -0.060 0.000 0.250 66 N C -1.054 174.515 175.510 0.098 0.000 1.055 66 N CA -0.117 53.009 53.050 0.127 0.000 0.699 66 N CB -0.542 38.007 38.487 0.102 0.000 0.919 66 N HN 0.468 nan 8.380 nan 0.000 0.548 67 L N 1.177 122.449 121.223 0.083 0.000 2.456 67 L HA 0.136 4.440 4.340 -0.060 0.000 0.277 67 L C 0.601 177.440 176.870 -0.052 0.000 1.124 67 L CA 0.550 55.381 54.840 -0.015 0.000 0.880 67 L CB 0.340 42.342 42.059 -0.094 0.000 1.192 67 L HN 0.097 nan 8.230 nan 0.000 0.463 68 K N 5.824 126.188 120.400 -0.059 0.000 2.244 68 K HA 0.444 4.729 4.320 -0.060 0.000 0.260 68 K C -2.396 174.145 176.600 -0.098 0.000 0.951 68 K CA -1.821 54.431 56.287 -0.058 0.000 0.826 68 K CB 1.602 34.087 32.500 -0.024 0.000 1.108 68 K HN 0.189 nan 8.250 nan 0.000 0.433 69 P HA 0.134 nan 4.420 nan 0.000 0.275 69 P C 0.004 177.268 177.300 -0.061 0.000 1.227 69 P CA -0.061 62.976 63.100 -0.106 0.000 0.781 69 P CB 0.688 32.343 31.700 -0.074 0.000 0.906 70 I N -0.720 119.817 120.570 -0.054 0.000 4.774 70 I HA 0.486 4.620 4.170 -0.060 0.000 0.330 70 I C 0.414 176.519 176.117 -0.021 0.000 1.287 70 I CA -0.126 61.155 61.300 -0.031 0.000 1.311 70 I CB 0.848 38.831 38.000 -0.028 0.000 1.315 70 I HN 0.285 nan 8.210 nan 0.000 0.459 71 G N 0.608 109.399 108.800 -0.015 0.000 2.659 71 G HA2 0.628 4.552 3.960 -0.060 0.000 0.296 71 G HA3 0.628 4.552 3.960 -0.060 0.000 0.296 71 G C -1.616 173.288 174.900 0.007 0.000 1.369 71 G CA -0.493 44.603 45.100 -0.006 0.000 0.937 71 G HN 0.066 nan 8.290 nan 0.000 0.485 72 S N -0.938 114.760 115.700 -0.002 0.000 2.535 72 S HA 0.879 5.313 4.470 -0.060 0.000 0.272 72 S C -0.127 174.461 174.600 -0.019 0.000 1.149 72 S CA 0.640 58.839 58.200 -0.002 0.000 0.888 72 S CB 1.301 64.503 63.200 0.003 0.000 1.110 72 S HN 2.544 nan 8.310 nan 0.000 0.463 77 I N 1.601 122.168 120.570 -0.006 0.000 2.437 77 I HA 0.658 4.792 4.170 -0.060 0.000 0.298 77 I C 0.090 176.339 176.117 0.221 0.000 0.984 77 I CA -1.322 60.050 61.300 0.119 0.000 1.214 77 I CB 1.328 39.475 38.000 0.245 0.000 1.365 77 I HN 0.171 nan 8.210 nan 0.000 0.469 78 V N 4.431 124.425 119.914 0.134 0.000 2.656 78 V HA 0.559 4.643 4.120 -0.060 0.000 0.307 78 V C -0.112 175.961 176.094 -0.036 0.000 1.051 78 V CA -0.587 61.764 62.300 0.085 0.000 0.893 78 V CB 2.014 33.853 31.823 0.026 0.000 0.999 78 V HN 1.046 nan 8.190 nan 0.000 0.426 79 C N 2.256 121.487 119.300 -0.115 0.000 2.707 79 C HA 0.979 5.403 4.460 -0.060 0.000 0.313 79 C C 0.334 175.260 174.990 -0.108 0.000 1.209 79 C CA -0.815 58.077 59.018 -0.211 0.000 1.635 79 C CB 0.948 28.384 27.740 -0.508 0.000 2.206 79 C HN 1.229 nan 8.230 nan 0.000 0.485 80 A N 1.801 124.576 122.820 -0.075 0.000 2.331 80 A HA 0.850 5.134 4.320 -0.060 0.000 0.283 80 A C 0.259 177.842 177.584 -0.002 0.000 1.142 80 A CA 0.398 52.422 52.037 -0.022 0.000 0.812 80 A CB 0.208 19.206 19.000 -0.004 0.000 1.074 80 A HN 2.397 nan 8.150 nan 0.000 0.497 81 A N 1.095 123.943 122.820 0.047 0.000 2.569 81 A HA 0.673 4.957 4.320 -0.060 0.000 0.290 81 A C -1.447 176.264 177.584 0.211 0.000 1.136 81 A CA -0.483 51.630 52.037 0.126 0.000 0.710 81 A CB 0.821 19.901 19.000 0.135 0.000 1.303 81 A HN 1.451 nan 8.150 nan 0.000 0.413 82 Y N 1.070 121.448 120.300 0.129 0.000 2.341 82 Y HA 0.546 5.060 4.550 -0.060 0.000 0.337 82 Y C -0.642 175.367 175.900 0.182 0.000 1.014 82 Y CA -0.834 57.339 58.100 0.123 0.000 1.111 82 Y CB 1.368 39.871 38.460 0.072 0.000 1.194 82 Y HN 0.637 nan 8.280 nan 0.000 0.462 83 D N 4.867 124.972 120.400 -0.491 0.000 2.359 83 D HA 0.302 4.906 4.640 -0.060 0.000 0.230 83 D C 0.498 176.257 176.300 -0.902 0.000 1.118 83 D CA 0.185 53.929 54.000 -0.428 0.000 0.844 83 D CB 1.677 42.435 40.800 -0.069 0.000 1.059 83 D HN 0.820 nan 8.370 nan 0.000 0.493 84 A N 3.431 125.851 122.820 -0.667 0.000 2.015 84 A HA -0.065 4.219 4.320 -0.060 0.000 0.219 84 A C 2.071 179.505 177.584 -0.250 0.000 1.163 84 A CA 0.865 52.665 52.037 -0.395 0.000 0.646 84 A CB -0.087 18.847 19.000 -0.109 0.000 0.806 84 A HN 0.500 nan 8.150 nan 0.000 0.448 85 V N -0.476 119.276 119.914 -0.270 0.000 2.407 85 V HA -0.088 3.996 4.120 -0.060 0.000 0.245 85 V C 2.144 178.158 176.094 -0.134 0.000 1.041 85 V CA 1.530 63.722 62.300 -0.181 0.000 1.040 85 V CB -0.364 31.340 31.823 -0.198 0.000 0.671 85 V HN 0.560 nan 8.190 nan 0.000 0.455 86 L N -0.297 120.834 121.223 -0.153 0.000 2.607 86 L HA 0.212 4.516 4.340 -0.060 0.000 0.228 86 L C 0.740 177.564 176.870 -0.076 0.000 1.123 86 L CA 0.248 55.036 54.840 -0.087 0.000 0.890 86 L CB -0.183 41.846 42.059 -0.050 0.000 1.103 86 L HN 0.403 nan 8.230 nan 0.000 0.468 87 D N 1.827 122.146 120.400 -0.135 0.000 2.735 87 D HA -0.244 4.360 4.640 -0.060 0.000 0.235 87 D C 0.091 176.430 176.300 0.065 0.000 1.175 87 D CA 0.771 54.766 54.000 -0.008 0.000 0.683 87 D CB -0.226 40.620 40.800 0.078 0.000 1.008 87 D HN 0.262 nan 8.370 nan 0.000 0.416 88 R N 0.212 120.682 120.500 -0.049 0.000 2.663 88 R HA 0.309 4.613 4.340 -0.060 0.000 0.267 88 R C -0.937 175.405 176.300 0.070 0.000 1.038 88 R CA -0.786 55.348 56.100 0.055 0.000 0.886 88 R CB 0.911 31.225 30.300 0.023 0.000 1.249 88 R HN 0.056 nan 8.270 nan 0.000 0.463 89 N N 1.154 119.938 118.700 0.139 0.000 2.524 89 N HA 0.358 5.062 4.740 -0.060 0.000 0.283 89 N C -0.405 175.155 175.510 0.083 0.000 1.142 89 N CA -0.209 52.924 53.050 0.137 0.000 0.984 89 N CB 1.815 40.381 38.487 0.132 0.000 1.155 89 N HN 0.400 nan 8.380 nan 0.000 0.467 90 V N -2.455 117.504 119.914 0.075 0.000 3.049 90 V HA 0.896 4.980 4.120 -0.060 0.000 0.309 90 V C -0.658 175.441 176.094 0.009 0.000 1.148 90 V CA -1.242 61.083 62.300 0.040 0.000 0.990 90 V CB 1.448 33.295 31.823 0.041 0.000 1.039 90 V HN 0.694 nan 8.190 nan 0.000 0.430 91 A N 3.988 126.806 122.820 -0.004 0.000 2.301 91 A HA 0.891 5.176 4.320 -0.060 0.000 0.312 91 A C -0.442 177.127 177.584 -0.025 0.000 1.182 91 A CA -0.636 51.393 52.037 -0.013 0.000 0.826 91 A CB 0.374 19.371 19.000 -0.005 0.000 1.134 91 A HN 0.942 nan 8.150 nan 0.000 0.501 92 I N 2.041 122.607 120.570 -0.007 0.000 2.389 92 I HA 0.366 4.500 4.170 -0.060 0.000 0.288 92 I C -0.023 176.211 176.117 0.196 0.000 0.999 92 I CA -0.413 60.929 61.300 0.070 0.000 1.129 92 I CB 1.868 39.931 38.000 0.105 0.000 1.288 92 I HN 0.716 nan 8.210 nan 0.000 0.444 93 K N 6.975 127.462 120.400 0.145 0.000 2.292 93 K HA 0.412 4.696 4.320 -0.060 0.000 0.257 93 K C -0.878 175.685 176.600 -0.061 0.000 0.940 93 K CA -0.792 55.556 56.287 0.101 0.000 0.811 93 K CB 1.673 34.179 32.500 0.011 0.000 1.120 93 K HN 0.470 nan 8.250 nan 0.000 0.428 94 K N 5.477 125.750 120.400 -0.212 0.000 2.240 94 K HA 0.231 4.515 4.320 -0.060 0.000 0.271 94 K C -1.116 175.176 176.600 -0.512 0.000 1.018 94 K CA -0.742 55.108 56.287 -0.729 0.000 0.874 94 K CB 0.659 32.465 32.500 -1.157 0.000 1.098 94 K HN 0.406 nan 8.250 nan 0.000 0.458 95 L N 3.808 124.728 121.223 -0.505 0.000 2.255 95 L HA 0.244 4.548 4.340 -0.060 0.000 0.289 95 L C -0.394 176.225 176.870 -0.418 0.000 1.046 95 L CA 0.043 54.660 54.840 -0.372 0.000 0.816 95 L CB 1.109 43.006 42.059 -0.269 0.000 1.197 95 L HN 0.563 nan 8.230 nan 0.000 0.427 96 S N 4.801 120.277 115.700 -0.373 0.000 2.489 96 S HA 0.395 4.829 4.470 -0.060 0.000 0.277 96 S C 0.224 174.569 174.600 -0.424 0.000 1.230 96 S CA -0.907 57.072 58.200 -0.367 0.000 1.053 96 S CB 0.763 63.793 63.200 -0.285 0.000 0.955 96 S HN 0.507 nan 8.310 nan 0.000 0.488 97 R N 0.681 120.822 120.500 -0.598 0.000 3.034 97 R HA -0.137 4.167 4.340 -0.060 0.000 0.237 97 R C -2.153 173.496 176.300 -1.086 0.000 0.861 97 R CA 0.290 55.695 56.100 -1.158 0.000 0.588 97 R CB -1.940 27.859 30.300 -0.835 0.000 1.035 97 R HN 0.566 nan 8.270 nan 0.000 0.488 98 P HA -0.164 nan 4.420 nan 0.000 0.225 98 P C 1.010 178.161 177.300 -0.250 0.000 1.148 98 P CA 1.123 64.020 63.100 -0.338 0.000 0.779 98 P CB -0.245 31.355 31.700 -0.167 0.000 0.780 99 F N 0.404 120.317 119.950 -0.062 0.000 2.811 99 F HA 0.125 4.616 4.527 -0.060 0.000 0.301 99 F C 2.304 178.086 175.800 -0.030 0.000 1.151 99 F CA -0.386 57.610 58.000 -0.006 0.000 1.412 99 F CB -1.673 37.365 39.000 0.064 0.000 1.113 99 F HN -0.042 nan 8.300 nan 0.000 0.579 100 Q N 2.372 121.990 119.800 -0.304 0.000 2.084 100 Q HA -0.163 4.141 4.340 -0.060 0.000 0.202 100 Q C -0.158 175.766 176.000 -0.127 0.000 0.978 100 Q CA 1.593 57.270 55.803 -0.210 0.000 0.844 100 Q CB -0.630 27.902 28.738 -0.343 0.000 0.898 100 Q HN 0.667 nan 8.270 nan 0.000 0.426 101 N N -1.981 116.604 118.700 -0.191 0.000 2.697 101 N HA 0.094 4.798 4.740 -0.060 0.000 0.272 101 N C 0.053 175.500 175.510 -0.105 0.000 1.381 101 N CA -0.791 52.190 53.050 -0.114 0.000 0.797 101 N CB 0.645 39.020 38.487 -0.187 0.000 1.523 101 N HN -0.194 nan 8.380 nan 0.000 0.518 102 Q N -0.337 119.453 119.800 -0.017 0.000 2.096 102 Q HA -0.110 4.194 4.340 -0.060 0.000 0.204 102 Q C 1.044 176.952 176.000 -0.154 0.000 0.982 102 Q CA 2.321 58.109 55.803 -0.025 0.000 0.850 102 Q CB -0.593 28.237 28.738 0.153 0.000 0.901 102 Q HN 0.800 nan 8.270 nan 0.000 0.422 103 T N 0.177 114.691 114.554 -0.068 0.000 2.643 103 T HA -0.148 4.166 4.350 -0.060 0.000 0.264 103 T C 1.665 176.344 174.700 -0.035 0.000 1.045 103 T CA 1.263 63.342 62.100 -0.035 0.000 1.155 103 T CB -0.491 68.386 68.868 0.015 0.000 0.863 103 T HN 0.465 nan 8.240 nan 0.000 0.420 104 H N 0.565 119.511 119.070 -0.206 0.000 2.353 104 H HA -0.085 4.435 4.556 -0.060 0.000 0.298 104 H C 2.557 177.712 175.328 -0.288 0.000 1.103 104 H CA 1.068 56.981 56.048 -0.225 0.000 1.293 104 H CB -0.076 29.547 29.762 -0.233 0.000 1.372 104 H HN 0.380 nan 8.280 nan 0.000 0.501 105 A N 1.055 123.696 122.820 -0.298 0.000 1.897 105 A HA -0.131 4.153 4.320 -0.060 0.000 0.215 105 A C 2.257 179.322 177.584 -0.865 0.000 1.181 105 A CA 1.216 52.892 52.037 -0.601 0.000 0.620 105 A CB -0.291 18.108 19.000 -1.001 0.000 0.821 105 A HN 0.239 nan 8.150 nan 0.000 0.443 106 K N -0.630 119.223 120.400 -0.912 0.000 2.063 106 K HA -0.197 4.087 4.320 -0.060 0.000 0.208 106 K C 2.352 178.834 176.600 -0.197 0.000 1.048 106 K CA 1.745 57.681 56.287 -0.584 0.000 0.928 106 K CB -0.126 32.234 32.500 -0.233 0.000 0.713 106 K HN 0.384 nan 8.250 nan 0.000 0.442 107 R N 0.211 120.612 120.500 -0.165 0.000 2.062 107 R HA -0.071 4.233 4.340 -0.060 0.000 0.231 107 R C 2.064 178.324 176.300 -0.066 0.000 1.136 107 R CA 1.626 57.673 56.100 -0.088 0.000 0.948 107 R CB -0.478 29.762 30.300 -0.100 0.000 0.845 107 R HN 0.235 nan 8.270 nan 0.000 0.430 108 A N -0.175 122.594 122.820 -0.086 0.000 1.865 108 A HA -0.239 4.046 4.320 -0.060 0.000 0.217 108 A C 2.136 179.736 177.584 0.027 0.000 1.191 108 A CA 1.690 53.705 52.037 -0.037 0.000 0.623 108 A CB -1.130 17.849 19.000 -0.036 0.000 0.826 108 A HN 0.618 nan 8.150 nan 0.000 0.444 109 Y N 0.373 120.642 120.300 -0.053 0.000 2.070 109 Y HA -0.251 4.264 4.550 -0.059 0.000 0.279 109 Y C 2.541 178.456 175.900 0.025 0.000 1.134 109 Y CA 2.404 60.531 58.100 0.045 0.000 1.113 109 Y CB -0.631 37.931 38.460 0.170 0.000 0.981 109 Y HN 0.324 nan 8.280 nan 0.000 0.487 110 R N 0.448 120.924 120.500 -0.041 0.000 2.134 110 R HA -0.250 4.054 4.340 -0.060 0.000 0.248 110 R C 2.041 178.187 176.300 -0.255 0.000 1.143 110 R CA 2.497 58.516 56.100 -0.135 0.000 0.957 110 R CB -0.377 29.922 30.300 -0.001 0.000 0.867 110 R HN 0.580 nan 8.270 nan 0.000 0.441 111 E N -0.014 120.082 120.200 -0.173 0.000 2.216 111 E HA -0.105 4.209 4.350 -0.060 0.000 0.192 111 E C 2.096 178.575 176.600 -0.201 0.000 0.988 111 E CA 0.642 56.933 56.400 -0.181 0.000 0.834 111 E CB 0.044 29.790 29.700 0.076 0.000 0.772 111 E HN 0.399 nan 8.360 nan 0.000 0.479 112 L N 0.856 121.970 121.223 -0.181 0.000 1.994 112 L HA -0.181 4.124 4.340 -0.060 0.000 0.208 112 L C 2.736 179.465 176.870 -0.236 0.000 1.071 112 L CA 1.300 56.042 54.840 -0.164 0.000 0.745 112 L CB -0.569 41.413 42.059 -0.129 0.000 0.892 112 L HN 0.149 nan 8.230 nan 0.000 0.431 113 V N -2.382 117.313 119.914 -0.365 0.000 2.358 113 V HA -0.216 3.868 4.120 -0.060 0.000 0.246 113 V C 2.184 178.103 176.094 -0.293 0.000 1.047 113 V CA 1.313 63.419 62.300 -0.325 0.000 1.035 113 V CB -0.723 30.855 31.823 -0.408 0.000 0.658 113 V HN 0.349 nan 8.190 nan 0.000 0.452 114 L N -1.048 119.928 121.223 -0.412 0.000 2.353 114 L HA -0.060 4.244 4.340 -0.060 0.000 0.220 114 L C 2.512 179.053 176.870 -0.550 0.000 1.133 114 L CA 1.812 56.320 54.840 -0.554 0.000 0.798 114 L CB -0.410 41.090 42.059 -0.932 0.000 0.922 114 L HN 0.371 nan 8.230 nan 0.000 0.445 115 M N -1.082 118.285 119.600 -0.388 0.000 2.618 115 M HA -0.054 4.391 4.480 -0.060 0.000 0.240 115 M C 1.702 177.977 176.300 -0.042 0.000 1.123 115 M CA 1.074 56.303 55.300 -0.119 0.000 1.060 115 M CB 0.005 32.589 32.600 -0.027 0.000 1.535 115 M HN -0.005 nan 8.290 nan 0.000 0.507 116 K N -1.387 118.965 120.400 -0.079 0.000 2.306 116 K HA 0.122 4.406 4.320 -0.060 0.000 0.200 116 K C 1.171 177.765 176.600 -0.011 0.000 1.083 116 K CA 0.765 57.032 56.287 -0.034 0.000 0.959 116 K CB 0.341 32.812 32.500 -0.048 0.000 0.994 116 K HN 0.409 nan 8.250 nan 0.000 0.492 117 C N 1.229 120.507 119.300 -0.037 0.000 2.377 117 C HA 0.431 4.855 4.460 -0.060 0.000 0.341 117 C C 0.418 175.436 174.990 0.047 0.000 1.304 117 C CA -0.943 58.072 59.018 -0.005 0.000 1.690 117 C CB -1.444 26.278 27.740 -0.030 0.000 1.808 117 C HN -0.063 nan 8.230 nan 0.000 0.592 118 V N 1.980 121.956 119.914 0.103 0.000 2.733 118 V HA 0.565 4.650 4.120 -0.060 0.000 0.306 118 V C -1.347 174.894 176.094 0.244 0.000 1.084 118 V CA -0.320 62.129 62.300 0.249 0.000 0.905 118 V CB 1.969 33.963 31.823 0.285 0.000 1.010 118 V HN 0.629 nan 8.190 nan 0.000 0.424 119 N N 3.917 122.803 118.700 0.309 0.000 2.701 119 N HA 0.402 5.106 4.740 -0.060 0.000 0.258 119 N C -1.662 173.780 175.510 -0.112 0.000 1.262 119 N CA -0.365 52.743 53.050 0.097 0.000 0.780 119 N CB 0.772 39.310 38.487 0.084 0.000 1.380 119 N HN 0.934 nan 8.380 nan 0.000 0.548 120 H N 1.411 120.330 119.070 -0.253 0.000 3.086 120 H HA 0.145 4.665 4.556 -0.061 0.000 0.353 120 H C 0.584 175.800 175.328 -0.187 0.000 1.134 120 H CA -0.639 55.185 56.048 -0.373 0.000 1.248 120 H CB 1.388 30.728 29.762 -0.702 0.000 1.878 120 H HN 0.358 nan 8.280 nan 0.000 0.527 121 K N 2.672 122.937 120.400 -0.226 0.000 2.360 121 K HA -0.108 4.176 4.320 -0.060 0.000 0.201 121 K C -0.208 176.415 176.600 0.038 0.000 1.046 121 K CA 1.824 58.064 56.287 -0.078 0.000 0.945 121 K CB -0.041 32.383 32.500 -0.127 0.000 0.750 121 K HN 0.599 nan 8.250 nan 0.000 0.464 122 N N 0.398 119.252 118.700 0.257 0.000 2.270 122 N HA 0.147 4.851 4.740 -0.060 0.000 0.198 122 N C -0.622 174.852 175.510 -0.061 0.000 1.117 122 N CA -0.195 52.880 53.050 0.043 0.000 0.845 122 N CB 0.437 38.894 38.487 -0.050 0.000 0.980 122 N HN 0.079 nan 8.380 nan 0.000 0.486 123 I N 1.126 121.689 120.570 -0.012 0.000 2.509 123 I HA 0.276 4.411 4.170 -0.060 0.000 0.293 123 I C 0.358 176.467 176.117 -0.013 0.000 1.020 123 I CA -1.254 60.015 61.300 -0.052 0.000 1.088 123 I CB 1.713 39.724 38.000 0.018 0.000 1.267 123 I HN 0.010 nan 8.210 nan 0.000 0.430 124 I N 5.216 125.753 120.570 -0.054 0.000 3.017 124 I HA -0.100 4.034 4.170 -0.060 0.000 0.310 124 I C 0.194 176.359 176.117 0.079 0.000 1.220 124 I CA 0.975 62.275 61.300 -0.001 0.000 1.450 124 I CB 0.440 38.429 38.000 -0.019 0.000 1.317 124 I HN 0.835 nan 8.210 nan 0.000 0.570 125 S N 7.242 122.981 115.700 0.064 0.000 2.540 125 S HA 0.599 5.033 4.470 -0.060 0.000 0.275 125 S C -0.770 173.870 174.600 0.066 0.000 1.123 125 S CA -1.106 57.143 58.200 0.081 0.000 0.907 125 S CB 1.583 64.822 63.200 0.065 0.000 1.081 125 S HN 0.588 nan 8.310 nan 0.000 0.476 126 L N 2.529 123.795 121.223 0.072 0.000 2.375 126 L HA 0.429 4.733 4.340 -0.060 0.000 0.271 126 L C 0.841 177.754 176.870 0.072 0.000 1.107 126 L CA -0.739 54.142 54.840 0.069 0.000 0.806 126 L CB 0.563 42.664 42.059 0.070 0.000 1.146 126 L HN 0.735 nan 8.230 nan 0.000 0.447 127 L N 1.049 122.323 121.223 0.085 0.000 2.357 127 L HA 0.214 4.518 4.340 -0.060 0.000 0.211 127 L C 0.275 177.224 176.870 0.132 0.000 1.075 127 L CA 0.506 55.405 54.840 0.098 0.000 0.830 127 L CB 0.071 42.194 42.059 0.106 0.000 0.996 127 L HN 0.631 nan 8.230 nan 0.000 0.467 128 N N -1.145 117.655 118.700 0.167 0.000 2.405 128 N HA 0.432 5.136 4.740 -0.060 0.000 0.274 128 N C -1.664 173.987 175.510 0.234 0.000 1.170 128 N CA -0.218 52.975 53.050 0.239 0.000 0.848 128 N CB 2.721 41.436 38.487 0.380 0.000 1.629 128 N HN -0.320 nan 8.380 nan 0.000 0.481 129 V N 3.147 123.208 119.914 0.246 0.000 2.623 129 V HA 0.698 4.782 4.120 -0.060 0.000 0.304 129 V C -0.988 175.285 176.094 0.299 0.000 1.054 129 V CA -0.686 61.719 62.300 0.174 0.000 0.882 129 V CB 0.859 32.734 31.823 0.086 0.000 1.002 129 V HN 0.599 nan 8.190 nan 0.000 0.424 130 F N 1.296 121.372 119.950 0.210 0.000 2.662 130 F HA 0.890 5.381 4.527 -0.060 0.000 0.312 130 F C -0.638 175.346 175.800 0.307 0.000 1.113 130 F CA -0.887 57.258 58.000 0.243 0.000 0.951 130 F CB 2.170 41.351 39.000 0.302 0.000 1.344 130 F HN 0.355 nan 8.300 nan 0.000 0.462 131 T N 2.025 116.862 114.554 0.471 0.000 2.879 131 T HA 0.453 4.767 4.350 -0.060 0.000 0.290 131 T C -2.153 172.693 174.700 0.244 0.000 0.993 131 T CA -1.898 60.438 62.100 0.393 0.000 0.975 131 T CB 1.680 70.774 68.868 0.376 0.000 0.981 131 T HN 0.555 nan 8.240 nan 0.000 0.439 132 P HA 0.013 nan 4.420 nan 0.000 0.230 132 P C 0.071 177.138 177.300 -0.388 0.000 1.158 132 P CA 0.496 63.057 63.100 -0.898 0.000 0.769 132 P CB 0.292 31.581 31.700 -0.686 0.000 0.807 133 Q N -0.156 119.634 119.800 -0.016 0.000 2.293 133 Q HA 0.189 4.493 4.340 -0.060 0.000 0.251 133 Q C 1.449 177.523 176.000 0.123 0.000 0.930 133 Q CA 0.123 55.973 55.803 0.078 0.000 0.893 133 Q CB 1.022 29.877 28.738 0.196 0.000 1.215 133 Q HN -0.022 nan 8.270 nan 0.000 0.425 134 K N 0.148 120.605 120.400 0.094 0.000 2.098 134 K HA 0.027 4.311 4.320 -0.060 0.000 0.203 134 K C 0.547 177.230 176.600 0.138 0.000 1.051 134 K CA 1.186 57.543 56.287 0.117 0.000 0.957 134 K CB 0.377 32.927 32.500 0.084 0.000 0.738 134 K HN 0.811 nan 8.250 nan 0.000 0.447 135 T N -1.992 112.593 114.554 0.051 0.000 2.910 135 T HA 0.207 4.521 4.350 -0.060 0.000 0.287 135 T C 0.804 175.257 174.700 -0.410 0.000 1.050 135 T CA -0.901 61.166 62.100 -0.056 0.000 1.011 135 T CB 1.345 70.185 68.868 -0.048 0.000 1.195 135 T HN -0.084 nan 8.240 nan 0.000 0.540 136 L N 0.616 121.448 121.223 -0.652 0.000 2.046 136 L HA 0.091 4.395 4.340 -0.060 0.000 0.208 136 L C 2.426 179.069 176.870 -0.379 0.000 1.077 136 L CA 1.984 56.285 54.840 -0.898 0.000 0.747 136 L CB -1.318 40.412 42.059 -0.549 0.000 0.896 136 L HN 0.864 nan 8.230 nan 0.000 0.432 137 E N 0.042 120.109 120.200 -0.222 0.000 2.097 137 E HA -0.243 4.071 4.350 -0.060 0.000 0.196 137 E C 2.119 178.668 176.600 -0.085 0.000 1.000 137 E CA 1.928 58.252 56.400 -0.127 0.000 0.804 137 E CB -0.089 29.563 29.700 -0.081 0.000 0.740 137 E HN 0.637 nan 8.360 nan 0.000 0.454 138 E N -0.765 119.398 120.200 -0.061 0.000 2.371 138 E HA -0.020 4.294 4.350 -0.060 0.000 0.194 138 E C -0.109 176.530 176.600 0.065 0.000 1.012 138 E CA -0.406 55.994 56.400 -0.000 0.000 0.860 138 E CB 0.017 29.725 29.700 0.014 0.000 0.811 138 E HN 0.126 nan 8.360 nan 0.000 0.502 139 F N 1.854 121.714 119.950 -0.149 0.000 2.623 139 F HA -0.159 4.332 4.527 -0.060 0.000 0.386 139 F C 0.994 176.855 175.800 0.102 0.000 1.068 139 F CA 0.917 58.878 58.000 -0.064 0.000 1.265 139 F CB 0.471 39.328 39.000 -0.238 0.000 1.026 139 F HN -0.083 nan 8.300 nan 0.000 0.568 140 Q N 2.461 122.166 119.800 -0.157 0.000 2.521 140 Q HA 0.129 4.433 4.340 -0.060 0.000 0.215 140 Q C -0.779 175.003 176.000 -0.364 0.000 0.750 140 Q CA 0.055 55.755 55.803 -0.173 0.000 0.945 140 Q CB 0.970 29.676 28.738 -0.052 0.000 1.320 140 Q HN 0.580 nan 8.270 nan 0.000 0.501 141 D N 0.755 121.054 120.400 -0.169 0.000 2.575 141 D HA 0.444 5.048 4.640 -0.060 0.000 0.236 141 D C -0.803 175.535 176.300 0.064 0.000 1.075 141 D CA -0.409 53.480 54.000 -0.185 0.000 0.860 141 D CB 3.146 43.778 40.800 -0.279 0.000 1.475 141 D HN -0.185 nan 8.370 nan 0.000 0.474 142 V N 1.852 121.698 119.914 -0.114 0.000 2.495 142 V HA 0.335 4.419 4.120 -0.060 0.000 0.298 142 V C -1.065 174.794 176.094 -0.393 0.000 1.031 142 V CA -0.683 61.595 62.300 -0.037 0.000 0.871 142 V CB 1.009 32.870 31.823 0.062 0.000 0.988 142 V HN 0.396 nan 8.190 nan 0.000 0.432 143 Y N 4.549 124.570 120.300 -0.465 0.000 2.377 143 Y HA 0.697 5.211 4.550 -0.060 0.000 0.339 143 Y C -0.017 175.583 175.900 -0.500 0.000 1.011 143 Y CA -0.848 56.879 58.100 -0.621 0.000 1.093 143 Y CB 1.559 39.347 38.460 -1.119 0.000 1.201 143 Y HN 0.402 nan 8.280 nan 0.000 0.455 144 L N 3.967 125.116 121.223 -0.122 0.000 2.329 144 L HA 0.782 5.086 4.340 -0.060 0.000 0.279 144 L C -0.979 175.894 176.870 0.006 0.000 1.014 144 L CA -1.176 53.640 54.840 -0.040 0.000 0.814 144 L CB 1.670 43.713 42.059 -0.027 0.000 1.257 144 L HN 0.293 nan 8.230 nan 0.000 0.424 145 V N 3.798 123.738 119.914 0.043 0.000 2.487 145 V HA 0.590 4.674 4.120 -0.060 0.000 0.298 145 V C -0.029 176.091 176.094 0.043 0.000 1.028 145 V CA -0.501 61.813 62.300 0.024 0.000 0.860 145 V CB 1.641 33.497 31.823 0.054 0.000 0.991 145 V HN 0.868 nan 8.190 nan 0.000 0.427 146 M N 1.936 121.550 119.600 0.023 0.000 2.667 146 M HA 0.717 5.161 4.480 -0.060 0.000 0.286 146 M C -0.347 175.971 176.300 0.029 0.000 1.270 146 M CA -0.795 54.525 55.300 0.033 0.000 0.826 146 M CB 2.209 34.824 32.600 0.025 0.000 1.743 146 M HN 0.722 nan 8.290 nan 0.000 0.460 147 E N 1.570 121.790 120.200 0.032 0.000 2.414 147 E HA 0.198 4.512 4.350 -0.060 0.000 0.263 147 E C -1.245 175.368 176.600 0.021 0.000 1.000 147 E CA -0.576 55.842 56.400 0.031 0.000 0.914 147 E CB 0.852 30.568 29.700 0.028 0.000 0.948 147 E HN 0.651 nan 8.360 nan 0.000 0.444 148 L N 4.060 125.299 121.223 0.027 0.000 2.426 148 L HA 0.192 4.496 4.340 -0.060 0.000 0.271 148 L C -0.269 176.609 176.870 0.013 0.000 1.169 148 L CA 0.274 55.126 54.840 0.019 0.000 0.836 148 L CB 0.869 42.946 42.059 0.030 0.000 1.112 148 L HN 0.704 nan 8.230 nan 0.000 0.465 149 M N 2.439 122.041 119.600 0.003 0.000 2.852 149 M HA 0.326 4.771 4.480 -0.060 0.000 0.301 149 M C 0.234 176.532 176.300 -0.003 0.000 1.229 149 M CA -0.563 54.734 55.300 -0.003 0.000 0.832 149 M CB 1.256 33.846 32.600 -0.016 0.000 1.726 149 M HN 0.498 nan 8.290 nan 0.000 0.497 150 D N 0.137 120.534 120.400 -0.006 0.000 2.338 150 D HA 0.386 4.990 4.640 -0.060 0.000 0.208 150 D C 0.029 176.323 176.300 -0.009 0.000 0.997 150 D CA 0.605 54.603 54.000 -0.004 0.000 0.880 150 D CB 0.820 41.620 40.800 -0.001 0.000 0.980 150 D HN 0.569 nan 8.370 nan 0.000 0.509 151 A N 0.804 123.615 122.820 -0.016 0.000 2.605 151 A HA 0.430 4.714 4.320 -0.060 0.000 0.294 151 A C -0.902 176.665 177.584 -0.028 0.000 1.062 151 A CA -0.876 51.150 52.037 -0.019 0.000 0.682 151 A CB 1.373 20.364 19.000 -0.015 0.000 1.278 151 A HN 0.054 nan 8.150 nan 0.000 0.410 152 N N 0.634 119.316 118.700 -0.029 0.000 2.434 152 N HA 0.273 4.977 4.740 -0.060 0.000 0.266 152 N C 0.484 175.970 175.510 -0.041 0.000 1.223 152 N CA -0.696 52.329 53.050 -0.042 0.000 0.972 152 N CB 0.728 39.189 38.487 -0.044 0.000 1.207 152 N HN 0.577 nan 8.380 nan 0.000 0.525 153 L N 0.021 121.209 121.223 -0.058 0.000 2.291 153 L HA -0.067 4.237 4.340 -0.060 0.000 0.214 153 L C 1.705 178.556 176.870 -0.031 0.000 1.120 153 L CA 0.556 55.363 54.840 -0.056 0.000 0.799 153 L CB -0.266 41.739 42.059 -0.089 0.000 0.925 153 L HN 0.630 nan 8.230 nan 0.000 0.446 154 C N -0.148 119.135 119.300 -0.028 0.000 2.413 154 C HA -0.224 4.200 4.460 -0.060 0.000 0.276 154 C C 2.667 177.664 174.990 0.013 0.000 1.236 154 C CA 0.850 59.870 59.018 0.003 0.000 1.735 154 C CB -0.940 26.804 27.740 0.006 0.000 2.031 154 C HN 0.567 nan 8.230 nan 0.000 0.474 155 Q N -0.012 119.788 119.800 0.000 0.000 2.167 155 Q HA -0.122 4.182 4.340 -0.060 0.000 0.202 155 Q C 2.263 178.266 176.000 0.005 0.000 0.970 155 Q CA 1.317 57.120 55.803 0.000 0.000 0.855 155 Q CB -0.200 28.534 28.738 -0.007 0.000 0.911 155 Q HN 0.612 nan 8.270 nan 0.000 0.438 156 V N 0.643 120.561 119.914 0.006 0.000 2.488 156 V HA -0.193 3.891 4.120 -0.060 0.000 0.246 156 V C 2.032 178.152 176.094 0.043 0.000 1.046 156 V CA 1.184 63.493 62.300 0.014 0.000 1.053 156 V CB -0.300 31.524 31.823 0.002 0.000 0.679 156 V HN 0.325 nan 8.190 nan 0.000 0.458 157 I N -0.111 120.492 120.570 0.054 0.000 2.361 157 I HA -0.301 3.833 4.170 -0.060 0.000 0.251 157 I C 2.553 178.785 176.117 0.191 0.000 1.133 157 I CA 1.486 62.851 61.300 0.109 0.000 1.413 157 I CB -0.195 37.858 38.000 0.088 0.000 1.073 157 I HN 0.375 nan 8.210 nan 0.000 0.424 158 Q N -0.147 119.701 119.800 0.080 0.000 2.364 158 Q HA -0.034 4.270 4.340 -0.060 0.000 0.207 158 Q C 0.596 176.523 176.000 -0.121 0.000 0.970 158 Q CA 0.603 56.401 55.803 -0.007 0.000 0.888 158 Q CB 0.044 28.769 28.738 -0.022 0.000 0.951 158 Q HN 0.501 nan 8.270 nan 0.000 0.469 159 M N 0.097 119.674 119.600 -0.037 0.000 2.368 159 M HA 0.161 4.605 4.480 -0.060 0.000 0.311 159 M C -0.112 176.170 176.300 -0.030 0.000 1.168 159 M CA -0.172 55.094 55.300 -0.058 0.000 1.044 159 M CB 1.013 33.610 32.600 -0.005 0.000 1.506 159 M HN -0.119 nan 8.290 nan 0.000 0.475 160 E N 1.689 121.865 120.200 -0.040 0.000 2.229 160 E HA 0.452 4.766 4.350 -0.060 0.000 0.283 160 E C -1.479 175.154 176.600 0.055 0.000 1.030 160 E CA -0.192 56.236 56.400 0.046 0.000 0.836 160 E CB 0.876 30.581 29.700 0.008 0.000 1.068 160 E HN 0.427 nan 8.360 nan 0.000 0.401 161 L N 3.369 124.638 121.223 0.075 0.000 2.381 161 L HA 0.291 4.595 4.340 -0.060 0.000 0.268 161 L C -0.201 176.687 176.870 0.031 0.000 0.997 161 L CA -1.164 53.711 54.840 0.058 0.000 0.818 161 L CB 1.829 43.933 42.059 0.075 0.000 1.310 161 L HN 0.600 nan 8.230 nan 0.000 0.416 162 D N -0.941 119.484 120.400 0.042 0.000 2.369 162 D HA -0.012 4.592 4.640 -0.060 0.000 0.241 162 D C 0.927 177.270 176.300 0.072 0.000 1.271 162 D CA -0.185 53.832 54.000 0.029 0.000 0.942 162 D CB 0.559 41.408 40.800 0.083 0.000 1.129 162 D HN 0.398 nan 8.370 nan 0.000 0.476 163 H N -0.903 118.315 119.070 0.246 0.000 2.491 163 H HA -0.061 4.464 4.556 -0.051 0.000 0.290 163 H C 1.443 176.899 175.328 0.213 0.000 1.050 163 H CA 1.222 57.442 56.048 0.288 0.000 1.309 163 H CB 0.114 30.066 29.762 0.317 0.000 1.392 163 H HN 0.590 nan 8.280 nan 0.000 0.554 164 E N 1.134 121.536 120.200 0.337 0.000 2.047 164 E HA -0.089 4.226 4.350 -0.060 0.000 0.191 164 E C 2.366 179.171 176.600 0.341 0.000 0.987 164 E CA 0.910 57.543 56.400 0.388 0.000 0.799 164 E CB 0.180 30.064 29.700 0.307 0.000 0.752 164 E HN 0.307 nan 8.360 nan 0.000 0.449 165 R N -0.591 120.034 120.500 0.208 0.000 2.075 165 R HA 0.030 4.334 4.340 -0.060 0.000 0.226 165 R C 2.499 178.872 176.300 0.122 0.000 1.114 165 R CA 1.340 57.522 56.100 0.136 0.000 0.972 165 R CB -0.284 30.076 30.300 0.100 0.000 0.869 165 R HN 0.262 nan 8.270 nan 0.000 0.437 166 M N 0.837 120.533 119.600 0.160 0.000 2.086 166 M HA -0.192 4.252 4.480 -0.060 0.000 0.261 166 M C 2.204 178.612 176.300 0.180 0.000 1.067 166 M CA 2.232 57.639 55.300 0.177 0.000 1.116 166 M CB -0.034 32.719 32.600 0.255 0.000 1.348 166 M HN 0.182 nan 8.290 nan 0.000 0.407 167 S N -0.896 114.901 115.700 0.162 0.000 2.428 167 S HA -0.179 4.255 4.470 -0.060 0.000 0.230 167 S C 1.855 176.501 174.600 0.076 0.000 1.014 167 S CA 0.775 59.007 58.200 0.054 0.000 0.957 167 S CB -0.936 62.074 63.200 -0.316 0.000 0.784 167 S HN 0.672 nan 8.310 nan 0.000 0.499 168 Y N 2.487 122.618 120.300 -0.282 0.000 2.200 168 Y HA 0.127 4.639 4.550 -0.062 0.000 0.290 168 Y C 1.930 177.637 175.900 -0.322 0.000 1.137 168 Y CA 0.861 58.480 58.100 -0.802 0.000 1.163 168 Y CB -0.645 37.103 38.460 -1.186 0.000 0.988 168 Y HN 0.211 nan 8.280 nan 0.000 0.518 169 L N -0.574 120.493 121.223 -0.259 0.000 1.990 169 L HA -0.313 3.991 4.340 -0.060 0.000 0.213 169 L C 2.520 179.280 176.870 -0.183 0.000 1.072 169 L CA 1.784 56.479 54.840 -0.242 0.000 0.755 169 L CB -0.925 41.072 42.059 -0.103 0.000 0.889 169 L HN 0.241 nan 8.230 nan 0.000 0.432 170 L N -1.657 119.533 121.223 -0.055 0.000 2.083 170 L HA -0.269 4.035 4.340 -0.060 0.000 0.209 170 L C 2.634 179.509 176.870 0.007 0.000 1.083 170 L CA 1.229 56.071 54.840 0.003 0.000 0.752 170 L CB -0.677 41.449 42.059 0.111 0.000 0.899 170 L HN 0.243 nan 8.230 nan 0.000 0.433 171 Y N 0.778 121.018 120.300 -0.100 0.000 2.207 171 Y HA -0.286 4.229 4.550 -0.059 0.000 0.287 171 Y C 2.554 178.367 175.900 -0.144 0.000 1.156 171 Y CA 1.663 59.728 58.100 -0.059 0.000 1.182 171 Y CB -0.178 38.277 38.460 -0.009 0.000 0.979 171 Y HN 0.206 nan 8.280 nan 0.000 0.521 172 Q N -0.774 118.793 119.800 -0.388 0.000 2.187 172 Q HA -0.100 4.204 4.340 -0.060 0.000 0.199 172 Q C 2.308 178.097 176.000 -0.352 0.000 0.957 172 Q CA 1.301 56.826 55.803 -0.463 0.000 0.857 172 Q CB -0.037 28.407 28.738 -0.490 0.000 0.929 172 Q HN 0.547 nan 8.270 nan 0.000 0.453 173 M N 0.132 119.569 119.600 -0.272 0.000 2.117 173 M HA -0.176 4.269 4.480 -0.060 0.000 0.262 173 M C 1.957 178.118 176.300 -0.231 0.000 1.065 173 M CA 1.394 56.559 55.300 -0.225 0.000 1.114 173 M CB -0.102 32.399 32.600 -0.164 0.000 1.361 173 M HN 0.219 nan 8.290 nan 0.000 0.408 174 L N -1.027 120.067 121.223 -0.214 0.000 2.056 174 L HA -0.235 4.069 4.340 -0.060 0.000 0.207 174 L C 2.581 179.294 176.870 -0.262 0.000 1.078 174 L CA 0.962 55.691 54.840 -0.185 0.000 0.749 174 L CB -0.713 41.294 42.059 -0.086 0.000 0.901 174 L HN 0.417 nan 8.230 nan 0.000 0.433 175 C N 0.025 119.092 119.300 -0.388 0.000 2.413 175 C HA -0.124 4.300 4.460 -0.060 0.000 0.276 175 C C 2.936 177.630 174.990 -0.493 0.000 1.236 175 C CA 0.902 59.689 59.018 -0.384 0.000 1.735 175 C CB -1.607 25.901 27.740 -0.386 0.000 2.031 175 C HN 0.713 nan 8.230 nan 0.000 0.474 176 G N 0.541 109.056 108.800 -0.474 0.000 2.459 176 G HA2 -0.204 3.720 3.960 -0.060 0.000 0.217 176 G HA3 -0.204 3.720 3.960 -0.060 0.000 0.217 176 G C 1.441 176.138 174.900 -0.337 0.000 1.183 176 G CA 1.036 45.856 45.100 -0.466 0.000 0.776 176 G HN 0.518 nan 8.290 nan 0.000 0.552 177 I N 0.735 121.112 120.570 -0.321 0.000 2.208 177 I HA -0.157 3.977 4.170 -0.060 0.000 0.245 177 I C 2.635 178.415 176.117 -0.562 0.000 1.097 177 I CA 1.657 62.713 61.300 -0.407 0.000 1.363 177 I CB -0.123 37.671 38.000 -0.345 0.000 1.051 177 I HN 0.140 nan 8.210 nan 0.000 0.413 178 K N 0.302 120.496 120.400 -0.342 0.000 2.032 178 K HA -0.276 4.008 4.320 -0.060 0.000 0.209 178 K C 2.328 178.880 176.600 -0.080 0.000 1.048 178 K CA 1.756 57.940 56.287 -0.171 0.000 0.927 178 K CB -0.504 31.954 32.500 -0.070 0.000 0.712 178 K HN 0.378 nan 8.250 nan 0.000 0.441 179 H N 0.337 119.276 119.070 -0.217 0.000 2.319 179 H HA -0.121 4.398 4.556 -0.061 0.000 0.299 179 H C 1.992 177.298 175.328 -0.036 0.000 1.092 179 H CA 2.139 58.114 56.048 -0.122 0.000 1.302 179 H CB -0.045 29.573 29.762 -0.241 0.000 1.373 179 H HN 0.183 nan 8.280 nan 0.000 0.497 180 L N -0.225 120.986 121.223 -0.020 0.000 1.990 180 L HA -0.270 4.034 4.340 -0.060 0.000 0.213 180 L C 2.617 179.554 176.870 0.110 0.000 1.072 180 L CA 1.777 56.649 54.840 0.053 0.000 0.755 180 L CB -0.837 41.275 42.059 0.088 0.000 0.889 180 L HN 0.475 nan 8.230 nan 0.000 0.432 181 H N -0.947 118.140 119.070 0.028 0.000 2.387 181 H HA -0.158 4.362 4.556 -0.061 0.000 0.299 181 H C 2.538 177.869 175.328 0.005 0.000 1.099 181 H CA 1.248 57.318 56.048 0.037 0.000 1.315 181 H CB 0.050 29.842 29.762 0.050 0.000 1.380 181 H HN 0.432 nan 8.280 nan 0.000 0.513 182 S N 0.530 116.284 115.700 0.090 0.000 2.447 182 S HA -0.021 4.414 4.470 -0.060 0.000 0.233 182 S C 2.005 176.579 174.600 -0.043 0.000 1.006 182 S CA 0.632 58.837 58.200 0.008 0.000 0.957 182 S CB 0.076 63.252 63.200 -0.039 0.000 0.773 182 S HN 0.422 nan 8.310 nan 0.000 0.507 183 A N 0.172 122.952 122.820 -0.066 0.000 2.308 183 A HA 0.632 4.916 4.320 -0.060 0.000 0.217 183 A C 1.531 179.120 177.584 0.007 0.000 1.216 183 A CA 0.321 52.323 52.037 -0.059 0.000 0.864 183 A CB -0.700 18.239 19.000 -0.101 0.000 0.902 183 A HN 1.529 nan 8.150 nan 0.000 0.499 184 G N -0.668 108.160 108.800 0.045 0.000 2.130 184 G HA2 -0.181 3.743 3.960 -0.060 0.000 0.216 184 G HA3 -0.181 3.743 3.960 -0.060 0.000 0.216 184 G C -0.095 174.861 174.900 0.093 0.000 0.999 184 G CA 0.153 45.289 45.100 0.060 0.000 0.686 184 G HN 0.436 nan 8.290 nan 0.000 0.515 185 I N 1.457 122.110 120.570 0.138 0.000 2.354 185 I HA 0.430 4.564 4.170 -0.060 0.000 0.286 185 I C 0.453 176.733 176.117 0.272 0.000 1.007 185 I CA -0.833 60.573 61.300 0.177 0.000 1.167 185 I CB 1.175 39.291 38.000 0.193 0.000 1.320 185 I HN 0.002 nan 8.210 nan 0.000 0.458 186 I N 5.756 126.462 120.570 0.227 0.000 2.304 186 I HA 0.133 4.267 4.170 -0.060 0.000 0.291 186 I C 1.369 177.597 176.117 0.186 0.000 1.018 186 I CA -0.432 61.016 61.300 0.247 0.000 1.260 186 I CB 1.006 39.141 38.000 0.224 0.000 1.390 186 I HN 0.694 nan 8.210 nan 0.000 0.475 187 H N 7.581 126.743 119.070 0.153 0.000 2.276 187 H HA -0.045 4.476 4.556 -0.059 0.000 0.301 187 H C 1.157 176.493 175.328 0.014 0.000 1.073 187 H CA 2.006 58.102 56.048 0.080 0.000 1.311 187 H CB 0.435 30.230 29.762 0.055 0.000 1.379 187 H HN 0.612 nan 8.280 nan 0.000 0.494 188 R N -0.971 119.653 120.500 0.207 0.000 3.785 188 R HA -0.175 4.130 4.340 -0.060 0.000 0.476 188 R C -0.342 176.063 176.300 0.175 0.000 0.905 188 R CA 1.270 57.410 56.100 0.066 0.000 1.412 188 R CB -1.412 28.782 30.300 -0.176 0.000 2.077 188 R HN 0.342 nan 8.270 nan 0.000 0.504 189 D N 0.280 120.917 120.400 0.394 0.000 2.837 189 D HA 0.174 4.778 4.640 -0.060 0.000 0.340 189 D C -1.022 175.428 176.300 0.250 0.000 1.451 189 D CA -0.349 53.839 54.000 0.313 0.000 0.798 189 D CB 0.360 41.279 40.800 0.199 0.000 1.169 189 D HN 0.017 nan 8.370 nan 0.000 0.449 190 L N 2.202 123.428 121.223 0.005 0.000 2.418 190 L HA 0.258 4.562 4.340 -0.060 0.000 0.274 190 L C 0.088 176.834 176.870 -0.207 0.000 1.135 190 L CA 0.543 55.198 54.840 -0.309 0.000 0.870 190 L CB -0.007 41.820 42.059 -0.386 0.000 1.154 190 L HN 0.046 nan 8.230 nan 0.000 0.462 191 K N 3.870 124.088 120.400 -0.304 0.000 2.435 191 K HA 0.584 4.868 4.320 -0.060 0.000 0.251 191 K C -2.653 173.670 176.600 -0.461 0.000 0.954 191 K CA -1.890 54.051 56.287 -0.576 0.000 0.820 191 K CB 1.473 33.734 32.500 -0.399 0.000 1.292 191 K HN 0.070 nan 8.250 nan 0.000 0.436 192 P HA -0.171 nan 4.420 nan 0.000 0.222 192 P C 1.141 178.333 177.300 -0.180 0.000 1.147 192 P CA 1.192 64.121 63.100 -0.285 0.000 0.790 192 P CB 0.109 31.682 31.700 -0.211 0.000 0.780 193 S N -1.541 114.060 115.700 -0.165 0.000 2.453 193 S HA -0.029 4.405 4.470 -0.060 0.000 0.231 193 S C 1.406 175.948 174.600 -0.096 0.000 1.005 193 S CA 0.706 58.848 58.200 -0.097 0.000 0.949 193 S CB -0.919 62.242 63.200 -0.065 0.000 0.774 193 S HN 0.066 nan 8.310 nan 0.000 0.510 194 N N 1.144 119.770 118.700 -0.124 0.000 2.320 194 N HA 0.426 5.130 4.740 -0.060 0.000 0.237 194 N C -0.847 174.580 175.510 -0.138 0.000 1.129 194 N CA 0.071 53.054 53.050 -0.113 0.000 0.854 194 N CB 0.448 38.879 38.487 -0.093 0.000 1.083 194 N HN 0.503 nan 8.380 nan 0.000 0.504 195 I N 0.663 121.150 120.570 -0.138 0.000 2.533 195 I HA 0.337 4.471 4.170 -0.060 0.000 0.290 195 I C -0.278 175.775 176.117 -0.106 0.000 1.056 195 I CA -1.179 60.037 61.300 -0.140 0.000 1.057 195 I CB 2.242 40.143 38.000 -0.164 0.000 1.240 195 I HN -0.266 nan 8.210 nan 0.000 0.423 196 V N 4.328 124.184 119.914 -0.096 0.000 2.864 196 V HA 0.875 4.959 4.120 -0.060 0.000 0.314 196 V C -0.367 175.684 176.094 -0.070 0.000 1.073 196 V CA -0.786 61.471 62.300 -0.072 0.000 0.956 196 V CB 1.813 33.602 31.823 -0.056 0.000 1.023 196 V HN 0.554 nan 8.190 nan 0.000 0.435 197 V N -0.296 119.586 119.914 -0.053 0.000 2.876 197 V HA 0.711 4.795 4.120 -0.060 0.000 0.312 197 V C -0.485 175.593 176.094 -0.026 0.000 1.085 197 V CA -0.835 61.437 62.300 -0.047 0.000 0.945 197 V CB 1.887 33.684 31.823 -0.043 0.000 1.017 197 V HN 1.008 nan 8.190 nan 0.000 0.428 198 K N 1.736 122.125 120.400 -0.017 0.000 2.106 198 K HA 0.487 4.771 4.320 -0.060 0.000 0.246 198 K C 1.183 177.786 176.600 0.005 0.000 0.987 198 K CA -0.317 55.969 56.287 -0.002 0.000 0.904 198 K CB 1.738 34.241 32.500 0.005 0.000 1.071 198 K HN 0.793 nan 8.250 nan 0.000 0.453 199 S N 1.517 117.222 115.700 0.009 0.000 2.402 199 S HA -0.172 4.262 4.470 -0.060 0.000 0.233 199 S C 1.094 175.705 174.600 0.019 0.000 1.030 199 S CA 1.993 60.200 58.200 0.012 0.000 1.003 199 S CB -0.293 62.914 63.200 0.011 0.000 0.813 199 S HN 0.703 nan 8.310 nan 0.000 0.477 200 D N -0.418 119.996 120.400 0.024 0.000 2.352 200 D HA 0.041 4.645 4.640 -0.060 0.000 0.232 200 D C 0.886 177.224 176.300 0.062 0.000 1.055 200 D CA 0.371 54.391 54.000 0.032 0.000 0.891 200 D CB -0.738 40.081 40.800 0.030 0.000 0.897 200 D HN 0.348 nan 8.370 nan 0.000 0.529 201 C N -0.385 118.951 119.300 0.060 0.000 5.102 201 C HA -0.193 4.231 4.460 -0.060 0.000 0.236 201 C C 0.822 175.851 174.990 0.065 0.000 1.316 201 C CA 1.054 60.125 59.018 0.088 0.000 1.394 201 C CB -2.777 25.066 27.740 0.172 0.000 1.902 201 C HN 0.692 nan 8.230 nan 0.000 0.644 202 T N -0.042 114.550 114.554 0.062 0.000 2.918 202 T HA 0.463 4.777 4.350 -0.060 0.000 0.302 202 T C -0.461 174.189 174.700 -0.085 0.000 1.045 202 T CA 0.254 62.350 62.100 -0.008 0.000 1.114 202 T CB 1.753 70.640 68.868 0.032 0.000 0.965 202 T HN 1.267 nan 8.240 nan 0.000 0.540 203 L N 1.001 122.137 121.223 -0.145 0.000 2.401 203 L HA 0.740 5.044 4.340 -0.060 0.000 0.266 203 L C -1.116 175.677 176.870 -0.128 0.000 0.991 203 L CA -0.898 53.851 54.840 -0.150 0.000 0.818 203 L CB 1.899 43.828 42.059 -0.216 0.000 1.321 203 L HN 0.771 nan 8.230 nan 0.000 0.413 204 K N 5.202 125.533 120.400 -0.114 0.000 2.464 204 K HA 0.539 4.823 4.320 -0.060 0.000 0.253 204 K C -1.340 175.175 176.600 -0.141 0.000 0.933 204 K CA -0.654 55.566 56.287 -0.112 0.000 0.801 204 K CB 2.700 35.154 32.500 -0.078 0.000 1.271 204 K HN 0.494 nan 8.250 nan 0.000 0.430 205 I N 3.657 124.124 120.570 -0.172 0.000 2.428 205 I HA 0.077 4.211 4.170 -0.060 0.000 0.289 205 I C 0.944 176.924 176.117 -0.229 0.000 1.019 205 I CA -0.224 60.947 61.300 -0.214 0.000 1.351 205 I CB 0.784 38.631 38.000 -0.256 0.000 1.412 205 I HN 0.504 nan 8.210 nan 0.000 0.513 206 L N 4.165 125.263 121.223 -0.208 0.000 2.590 206 L HA 0.174 4.478 4.340 -0.060 0.000 0.227 206 L C 0.409 177.136 176.870 -0.239 0.000 1.099 206 L CA 0.134 54.863 54.840 -0.184 0.000 0.872 206 L CB -0.245 41.750 42.059 -0.107 0.000 1.088 206 L HN 0.689 nan 8.230 nan 0.000 0.479 207 D N -1.647 118.588 120.400 -0.276 0.000 2.614 207 D HA 0.199 4.803 4.640 -0.060 0.000 0.264 207 D C -0.327 175.713 176.300 -0.434 0.000 1.092 207 D CA -0.547 53.322 54.000 -0.219 0.000 1.071 207 D CB 1.552 42.344 40.800 -0.013 0.000 1.443 207 D HN -0.109 nan 8.370 nan 0.000 0.528 208 F N -0.516 119.381 119.950 -0.088 0.000 2.724 208 F HA 0.479 4.971 4.527 -0.060 0.000 0.310 208 F C 1.464 176.883 175.800 -0.635 0.000 1.107 208 F CA 0.456 58.322 58.000 -0.222 0.000 1.218 208 F CB 0.919 39.862 39.000 -0.096 0.000 1.042 208 F HN 0.827 nan 8.300 nan 0.000 0.540 209 G N 0.853 109.169 108.800 -0.807 0.000 2.527 209 G HA2 -0.215 3.709 3.960 -0.060 0.000 0.227 209 G HA3 -0.215 3.709 3.960 -0.060 0.000 0.227 209 G C -0.688 174.063 174.900 -0.249 0.000 1.291 209 G CA -0.649 43.957 45.100 -0.824 0.000 0.904 209 G HN 0.114 nan 8.290 nan 0.000 0.577 210 L N 0.415 121.545 121.223 -0.155 0.000 2.358 210 L HA 0.779 5.083 4.340 -0.060 0.000 0.268 210 L C 1.347 178.198 176.870 -0.031 0.000 1.032 210 L CA -0.346 54.456 54.840 -0.063 0.000 0.805 210 L CB 1.312 43.345 42.059 -0.045 0.000 1.253 210 L HN 1.173 nan 8.230 nan 0.000 0.452 211 A N 0.693 123.519 122.820 0.010 0.000 3.388 211 A HA 0.384 4.668 4.320 -0.060 0.000 0.200 211 A C 0.648 178.278 177.584 0.076 0.000 1.866 211 A CA -0.101 51.965 52.037 0.049 0.000 1.898 211 A CB -0.047 18.992 19.000 0.067 0.000 1.383 211 A HN 0.621 nan 8.150 nan 0.000 0.410 217 S N 0.620 116.380 115.700 0.101 0.000 4.420 217 S HA 0.178 4.612 4.470 -0.060 0.000 0.128 217 S C -1.128 173.566 174.600 0.157 0.000 0.793 217 S CA -0.771 57.488 58.200 0.098 0.000 0.941 217 S CB -1.751 61.488 63.200 0.064 0.000 0.526 217 S HN 0.794 nan 8.310 nan 0.000 0.825 218 F N 3.602 123.549 119.950 -0.005 0.000 2.563 218 F HA 0.927 5.418 4.527 -0.060 0.000 0.316 218 F C -0.190 175.596 175.800 -0.023 0.000 1.076 218 F CA 0.132 58.124 58.000 -0.014 0.000 0.921 218 F CB 1.882 40.873 39.000 -0.015 0.000 1.209 218 F HN 1.090 nan 8.300 nan 0.000 0.462 219 M N 5.364 124.393 119.600 -0.953 0.000 2.324 219 M HA 0.510 4.954 4.480 -0.060 0.000 0.288 219 M C -0.912 174.809 176.300 -0.966 0.000 1.097 219 M CA -0.630 54.195 55.300 -0.790 0.000 0.928 219 M CB 1.417 33.833 32.600 -0.307 0.000 1.648 219 M HN 0.877 nan 8.290 nan 0.000 0.460 220 M N 2.922 122.077 119.600 -0.742 0.000 2.639 220 M HA 0.147 4.591 4.480 -0.060 0.000 0.220 220 M C 1.171 177.339 176.300 -0.219 0.000 1.155 220 M CA 0.641 55.688 55.300 -0.422 0.000 1.003 220 M CB -0.198 32.271 32.600 -0.219 0.000 1.725 220 M HN 0.956 nan 8.290 nan 0.000 0.489 221 T N -2.955 111.474 114.554 -0.210 0.000 2.874 221 T HA 0.445 4.759 4.350 -0.060 0.000 0.281 221 T C -1.508 173.142 174.700 -0.083 0.000 0.994 221 T CA -1.338 60.694 62.100 -0.113 0.000 1.015 221 T CB 0.650 69.472 68.868 -0.077 0.000 1.028 221 T HN 0.126 nan 8.240 nan 0.000 0.523 222 P HA 0.195 nan 4.420 nan 0.000 0.255 222 P C 0.413 177.695 177.300 -0.031 0.000 1.248 222 P CA 0.092 63.171 63.100 -0.034 0.000 0.807 222 P CB -0.639 31.047 31.700 -0.023 0.000 1.150 223 Y N 0.342 120.618 120.300 -0.039 0.000 2.336 223 Y HA 0.441 4.955 4.550 -0.060 0.000 0.331 223 Y C 0.509 176.384 175.900 -0.040 0.000 1.211 223 Y CA -1.127 56.951 58.100 -0.036 0.000 1.346 223 Y CB 0.319 38.753 38.460 -0.043 0.000 1.271 223 Y HN -0.055 nan 8.280 nan 0.000 0.538 224 V N 3.891 123.785 119.914 -0.033 0.000 2.532 224 V HA 0.586 4.671 4.120 -0.060 0.000 0.295 224 V C -0.130 175.930 176.094 -0.057 0.000 1.041 224 V CA -0.774 61.502 62.300 -0.040 0.000 0.926 224 V CB 1.393 33.202 31.823 -0.023 0.000 0.992 224 V HN 0.896 nan 8.190 nan 0.000 0.457 225 V N 5.484 125.354 119.914 -0.073 0.000 2.488 225 V HA 0.246 4.330 4.120 -0.060 0.000 0.277 225 V C 0.604 176.614 176.094 -0.140 0.000 1.046 225 V CA -0.174 62.075 62.300 -0.085 0.000 0.986 225 V CB 1.045 32.824 31.823 -0.073 0.000 0.989 225 V HN 0.979 nan 8.190 nan 0.000 0.475 226 T N 6.486 120.952 114.554 -0.147 0.000 2.761 226 T HA 0.259 4.573 4.350 -0.060 0.000 0.296 226 T C 1.091 175.648 174.700 -0.238 0.000 0.934 226 T CA -0.205 61.717 62.100 -0.297 0.000 1.091 226 T CB 0.496 69.279 68.868 -0.142 0.000 0.896 226 T HN 0.609 nan 8.240 nan 0.000 0.515 227 R N 1.761 122.000 120.500 -0.435 0.000 2.365 227 R HA 0.088 4.392 4.340 -0.060 0.000 0.223 227 R C 0.910 177.284 176.300 0.122 0.000 0.899 227 R CA 0.146 56.198 56.100 -0.081 0.000 1.059 227 R CB 0.206 30.464 30.300 -0.070 0.000 1.086 227 R HN 0.616 nan 8.270 nan 0.000 0.522 228 Y N -0.763 119.643 120.300 0.177 0.000 2.483 228 Y HA -0.139 4.375 4.550 -0.060 0.000 0.291 228 Y C 1.073 176.930 175.900 -0.072 0.000 1.143 228 Y CA 0.452 58.547 58.100 -0.009 0.000 1.289 228 Y CB -0.509 37.786 38.460 -0.274 0.000 0.983 228 Y HN 0.066 nan 8.280 nan 0.000 0.556 229 Y N -0.659 119.882 120.300 0.401 0.000 2.458 229 Y HA 0.245 4.759 4.550 -0.061 0.000 0.256 229 Y C 0.815 176.999 175.900 0.473 0.000 1.159 229 Y CA -0.986 57.350 58.100 0.393 0.000 1.261 229 Y CB -0.010 38.585 38.460 0.226 0.000 1.119 229 Y HN -0.195 nan 8.280 nan 0.000 0.524 230 R N 1.281 122.077 120.500 0.493 0.000 2.491 230 R HA 0.458 4.763 4.340 -0.060 0.000 0.283 230 R C 0.380 176.776 176.300 0.161 0.000 1.072 230 R CA -0.174 56.123 56.100 0.328 0.000 1.048 230 R CB 0.640 31.094 30.300 0.258 0.000 0.983 230 R HN 0.163 nan 8.270 nan 0.000 0.450 231 A N 4.863 127.643 122.820 -0.065 0.000 2.425 231 A HA 0.171 4.455 4.320 -0.060 0.000 0.242 231 A C -1.494 175.724 177.584 -0.609 0.000 1.077 231 A CA -1.247 50.393 52.037 -0.662 0.000 0.781 231 A CB 0.008 18.859 19.000 -0.249 0.000 1.020 231 A HN 0.511 nan 8.150 nan 0.000 0.494 232 P HA -0.231 nan 4.420 nan 0.000 0.217 232 P C 1.260 178.416 177.300 -0.239 0.000 1.151 232 P CA 1.817 64.689 63.100 -0.380 0.000 0.849 232 P CB 0.100 31.637 31.700 -0.270 0.000 0.787 233 E N -0.523 119.572 120.200 -0.175 0.000 2.208 233 E HA -0.074 4.240 4.350 -0.060 0.000 0.193 233 E C 1.781 178.314 176.600 -0.111 0.000 0.988 233 E CA 1.120 57.470 56.400 -0.084 0.000 0.828 233 E CB -1.226 28.482 29.700 0.015 0.000 0.763 233 E HN 0.122 nan 8.360 nan 0.000 0.478 234 V N 1.777 121.600 119.914 -0.153 0.000 2.323 234 V HA -0.183 3.901 4.120 -0.060 0.000 0.244 234 V C 2.623 178.526 176.094 -0.318 0.000 1.041 234 V CA 1.323 63.528 62.300 -0.158 0.000 1.025 234 V CB -0.510 31.253 31.823 -0.100 0.000 0.656 234 V HN 0.120 nan 8.190 nan 0.000 0.451 235 I N -0.075 120.204 120.570 -0.486 0.000 2.151 235 I HA -0.255 3.879 4.170 -0.060 0.000 0.243 235 I C 1.798 177.517 176.117 -0.663 0.000 1.080 235 I CA 1.809 62.539 61.300 -0.950 0.000 1.339 235 I CB -0.172 37.470 38.000 -0.596 0.000 1.039 235 I HN 0.238 nan 8.210 nan 0.000 0.409 236 L N 0.456 121.428 121.223 -0.419 0.000 2.685 236 L HA 0.286 4.590 4.340 -0.060 0.000 0.233 236 L C 1.152 177.897 176.870 -0.208 0.000 1.173 236 L CA -0.002 54.642 54.840 -0.327 0.000 0.961 236 L CB -0.260 41.570 42.059 -0.381 0.000 1.217 236 L HN 0.430 nan 8.230 nan 0.000 0.478 237 G N 0.938 109.632 108.800 -0.175 0.000 2.323 237 G HA2 -0.317 3.607 3.960 -0.060 0.000 0.292 237 G HA3 -0.317 3.607 3.960 -0.060 0.000 0.292 237 G C 0.180 175.042 174.900 -0.064 0.000 1.040 237 G CA 0.360 45.406 45.100 -0.090 0.000 0.942 237 G HN 0.317 nan 8.290 nan 0.000 0.506 238 M N -0.252 119.311 119.600 -0.063 0.000 2.369 238 M HA 0.550 4.994 4.480 -0.060 0.000 0.291 238 M C 1.427 177.746 176.300 0.032 0.000 1.178 238 M CA 0.109 55.380 55.300 -0.049 0.000 0.996 238 M CB 0.740 33.292 32.600 -0.080 0.000 1.472 238 M HN 0.251 nan 8.290 nan 0.000 0.496 239 G N -0.085 108.711 108.800 -0.007 0.000 2.594 239 G HA2 0.380 4.304 3.960 -0.060 0.000 0.243 239 G HA3 0.380 4.304 3.960 -0.060 0.000 0.243 239 G C -1.343 173.584 174.900 0.045 0.000 1.229 239 G CA -0.277 44.806 45.100 -0.028 0.000 0.843 239 G HN 0.734 nan 8.290 nan 0.000 0.578 240 Y N -1.471 118.815 120.300 -0.024 0.000 2.669 240 Y HA 0.809 5.323 4.550 -0.061 0.000 0.335 240 Y C -0.056 175.836 175.900 -0.014 0.000 1.116 240 Y CA -1.464 56.629 58.100 -0.012 0.000 1.081 240 Y CB 1.630 40.089 38.460 -0.002 0.000 1.297 240 Y HN 0.757 nan 8.280 nan 0.000 0.484 241 K N -0.789 119.699 120.400 0.146 0.000 2.213 241 K HA 0.516 4.800 4.320 -0.060 0.000 0.254 241 K C -0.264 176.392 176.600 0.093 0.000 1.062 241 K CA -0.743 55.573 56.287 0.048 0.000 0.884 241 K CB 1.440 33.937 32.500 -0.005 0.000 1.437 241 K HN 0.493 nan 8.250 nan 0.000 0.464 242 E N 0.984 121.139 120.200 -0.075 0.000 2.114 242 E HA -0.245 4.069 4.350 -0.060 0.000 0.199 242 E C 1.349 177.933 176.600 -0.025 0.000 1.008 242 E CA 2.259 58.456 56.400 -0.339 0.000 0.810 242 E CB -0.380 29.080 29.700 -0.400 0.000 0.739 242 E HN 0.697 nan 8.360 nan 0.000 0.456 243 N N 0.466 119.224 118.700 0.096 0.000 2.521 243 N HA -0.072 4.632 4.740 -0.060 0.000 0.188 243 N C 1.504 177.143 175.510 0.215 0.000 1.146 243 N CA 0.376 53.534 53.050 0.180 0.000 0.893 243 N CB -0.158 38.425 38.487 0.160 0.000 0.975 243 N HN 0.115 nan 8.380 nan 0.000 0.451 244 V N 1.012 121.046 119.914 0.199 0.000 2.380 244 V HA -0.255 3.830 4.120 -0.060 0.000 0.251 244 V C 1.277 177.524 176.094 0.254 0.000 1.063 244 V CA 2.263 64.684 62.300 0.202 0.000 1.055 244 V CB -0.381 31.530 31.823 0.146 0.000 0.657 244 V HN 0.224 nan 8.190 nan 0.000 0.455 245 D N -0.479 120.080 120.400 0.264 0.000 2.234 245 D HA -0.045 4.559 4.640 -0.060 0.000 0.205 245 D C 2.131 178.566 176.300 0.226 0.000 0.962 245 D CA 0.808 54.960 54.000 0.253 0.000 0.855 245 D CB -0.072 40.904 40.800 0.294 0.000 0.951 245 D HN 0.372 nan 8.370 nan 0.000 0.500 246 I N 0.797 121.512 120.570 0.242 0.000 2.208 246 I HA -0.252 3.882 4.170 -0.060 0.000 0.245 246 I C 2.383 178.639 176.117 0.231 0.000 1.097 246 I CA 0.891 62.311 61.300 0.200 0.000 1.363 246 I CB -0.985 37.129 38.000 0.190 0.000 1.051 246 I HN 0.296 nan 8.210 nan 0.000 0.413 247 W N 2.091 123.468 121.300 0.129 0.000 2.318 247 W HA -0.278 4.346 4.660 -0.059 0.000 0.313 247 W C 2.587 179.217 176.519 0.185 0.000 1.221 247 W CA 2.121 59.557 57.345 0.152 0.000 1.266 247 W CB -0.380 29.167 29.460 0.145 0.000 1.150 247 W HN 0.117 nan 8.180 nan 0.000 0.496 248 S N 0.790 116.719 115.700 0.383 0.000 2.370 248 S HA -0.202 4.233 4.470 -0.060 0.000 0.226 248 S C 1.822 176.513 174.600 0.152 0.000 1.033 248 S CA 1.783 60.167 58.200 0.308 0.000 1.011 248 S CB -0.838 62.518 63.200 0.260 0.000 0.852 248 S HN 0.159 nan 8.310 nan 0.000 0.457 249 V N 1.716 121.680 119.914 0.083 0.000 2.392 249 V HA -0.159 3.925 4.120 -0.060 0.000 0.249 249 V C 2.605 178.693 176.094 -0.010 0.000 1.059 249 V CA 1.925 64.238 62.300 0.022 0.000 1.051 249 V CB -1.500 30.330 31.823 0.012 0.000 0.658 249 V HN 0.600 nan 8.190 nan 0.000 0.455 250 G N -1.496 107.269 108.800 -0.059 0.000 2.408 250 G HA2 -0.235 3.689 3.960 -0.060 0.000 0.217 250 G HA3 -0.235 3.689 3.960 -0.060 0.000 0.217 250 G C 1.720 176.547 174.900 -0.122 0.000 1.150 250 G CA 1.143 46.166 45.100 -0.127 0.000 0.776 250 G HN 0.525 nan 8.290 nan 0.000 0.542 251 C N 0.273 119.506 119.300 -0.112 0.000 2.429 251 C HA 0.032 4.456 4.460 -0.060 0.000 0.277 251 C C 2.832 177.880 174.990 0.096 0.000 1.262 251 C CA 0.533 59.534 59.018 -0.028 0.000 1.733 251 C CB -0.873 26.940 27.740 0.121 0.000 2.010 251 C HN 0.479 nan 8.230 nan 0.000 0.483 252 I N 0.106 120.768 120.570 0.153 0.000 2.193 252 I HA -0.243 3.892 4.170 -0.060 0.000 0.240 252 I C 2.623 178.758 176.117 0.030 0.000 1.084 252 I CA 1.584 62.958 61.300 0.123 0.000 1.365 252 I CB -0.537 37.485 38.000 0.036 0.000 1.064 252 I HN 0.318 nan 8.210 nan 0.000 0.410 253 M N 0.957 120.550 119.600 -0.012 0.000 2.108 253 M HA -0.229 4.215 4.480 -0.060 0.000 0.257 253 M C 2.136 178.376 176.300 -0.100 0.000 1.071 253 M CA 2.511 57.782 55.300 -0.048 0.000 1.093 253 M CB -0.542 32.011 32.600 -0.079 0.000 1.345 253 M HN 0.314 nan 8.290 nan 0.000 0.403 254 G N -0.745 107.993 108.800 -0.103 0.000 2.402 254 G HA2 -0.240 3.684 3.960 -0.060 0.000 0.216 254 G HA3 -0.240 3.684 3.960 -0.060 0.000 0.216 254 G C 1.301 176.210 174.900 0.015 0.000 1.162 254 G CA 0.922 46.001 45.100 -0.036 0.000 0.777 254 G HN 0.657 nan 8.290 nan 0.000 0.539 255 E N -0.363 119.822 120.200 -0.025 0.000 2.204 255 E HA -0.054 4.260 4.350 -0.060 0.000 0.195 255 E C 2.471 179.009 176.600 -0.103 0.000 0.990 255 E CA 0.523 56.899 56.400 -0.039 0.000 0.821 255 E CB -0.137 29.594 29.700 0.050 0.000 0.750 255 E HN 0.454 nan 8.360 nan 0.000 0.477 256 M N -0.362 119.180 119.600 -0.098 0.000 2.175 256 M HA -0.149 4.296 4.480 -0.060 0.000 0.264 256 M C 2.153 178.221 176.300 -0.387 0.000 1.063 256 M CA 0.957 56.176 55.300 -0.136 0.000 1.119 256 M CB 0.172 32.749 32.600 -0.039 0.000 1.377 256 M HN 0.062 nan 8.290 nan 0.000 0.415 257 V N -0.430 119.279 119.914 -0.341 0.000 2.323 257 V HA -0.188 3.896 4.120 -0.060 0.000 0.244 257 V C 2.246 178.005 176.094 -0.558 0.000 1.041 257 V CA 1.673 63.696 62.300 -0.462 0.000 1.025 257 V CB -0.640 30.946 31.823 -0.394 0.000 0.656 257 V HN 0.417 nan 8.190 nan 0.000 0.451 258 R N -1.775 118.519 120.500 -0.343 0.000 2.161 258 R HA -0.004 4.300 4.340 -0.060 0.000 0.213 258 R C 0.593 176.769 176.300 -0.207 0.000 1.055 258 R CA 0.376 56.336 56.100 -0.232 0.000 0.996 258 R CB 0.133 30.351 30.300 -0.137 0.000 0.901 258 R HN 0.619 nan 8.270 nan 0.000 0.456 259 H N -1.047 117.992 119.070 -0.051 0.000 2.839 259 H HA -0.168 4.353 4.556 -0.059 0.000 0.298 259 H C -0.760 174.537 175.328 -0.051 0.000 1.224 259 H CA 1.188 57.210 56.048 -0.043 0.000 1.144 259 H CB -1.449 28.286 29.762 -0.046 0.000 1.372 259 H HN 0.193 nan 8.280 nan 0.000 0.408 260 K N 0.145 120.537 120.400 -0.015 0.000 2.571 260 K HA 0.385 4.669 4.320 -0.060 0.000 0.252 260 K C -0.139 176.390 176.600 -0.118 0.000 0.956 260 K CA -0.656 55.593 56.287 -0.062 0.000 0.822 260 K CB 1.993 34.438 32.500 -0.092 0.000 1.286 260 K HN 0.059 nan 8.250 nan 0.000 0.439 261 I N 5.406 125.900 120.570 -0.127 0.000 2.821 261 I HA -0.190 3.944 4.170 -0.060 0.000 0.294 261 I C 1.185 177.101 176.117 -0.335 0.000 1.210 261 I CA -0.061 61.114 61.300 -0.207 0.000 1.430 261 I CB 0.263 38.107 38.000 -0.260 0.000 1.356 261 I HN 0.607 nan 8.210 nan 0.000 0.563 262 L N 7.496 128.444 121.223 -0.458 0.000 1.994 262 L HA -0.098 4.206 4.340 -0.060 0.000 0.208 262 L C 0.694 177.073 176.870 -0.817 0.000 1.071 262 L CA 1.921 56.289 54.840 -0.787 0.000 0.745 262 L CB -0.441 40.907 42.059 -1.185 0.000 0.892 262 L HN 0.438 nan 8.230 nan 0.000 0.431 263 F N 0.425 120.279 119.950 -0.161 0.000 2.449 263 F HA 0.385 4.876 4.527 -0.061 0.000 0.329 263 F C -2.113 173.597 175.800 -0.151 0.000 1.245 263 F CA -3.053 54.894 58.000 -0.089 0.000 1.193 263 F CB -0.528 38.516 39.000 0.074 0.000 1.425 263 F HN -0.021 nan 8.300 nan 0.000 0.544 264 P HA 0.558 nan 4.420 nan 0.000 0.276 264 P C 0.014 177.264 177.300 -0.084 0.000 1.244 264 P CA -0.100 62.714 63.100 -0.476 0.000 0.801 264 P CB 2.183 33.608 31.700 -0.458 0.000 1.006 265 G N 0.451 109.275 108.800 0.039 0.000 2.442 265 G HA2 0.151 4.075 3.960 -0.060 0.000 0.296 265 G HA3 0.151 4.075 3.960 -0.060 0.000 0.296 265 G C 0.424 175.453 174.900 0.214 0.000 1.564 265 G CA -0.687 44.503 45.100 0.149 0.000 0.828 265 G HN 0.290 nan 8.290 nan 0.000 0.571 266 R N -0.317 120.263 120.500 0.134 0.000 2.113 266 R HA -0.058 4.246 4.340 -0.060 0.000 0.244 266 R C 1.095 177.444 176.300 0.081 0.000 1.142 266 R CA 2.590 58.752 56.100 0.104 0.000 0.953 266 R CB -0.086 30.256 30.300 0.071 0.000 0.860 266 R HN 0.789 nan 8.270 nan 0.000 0.438 267 D N -4.021 116.430 120.400 0.084 0.000 2.921 267 D HA -0.026 4.578 4.640 -0.060 0.000 0.329 267 D C 0.259 176.636 176.300 0.129 0.000 1.293 267 D CA -0.664 53.339 54.000 0.005 0.000 0.964 267 D CB -0.317 40.453 40.800 -0.050 0.000 1.435 267 D HN -0.194 nan 8.370 nan 0.000 0.548 268 Y N 0.080 120.455 120.300 0.124 0.000 2.403 268 Y HA -0.026 4.488 4.550 -0.060 0.000 0.291 268 Y C 2.157 178.186 175.900 0.216 0.000 1.143 268 Y CA 0.400 58.594 58.100 0.157 0.000 1.257 268 Y CB -0.481 38.037 38.460 0.096 0.000 0.984 268 Y HN 0.274 nan 8.280 nan 0.000 0.550 269 I N -0.050 120.712 120.570 0.320 0.000 2.142 269 I HA -0.268 3.866 4.170 -0.060 0.000 0.240 269 I C 1.845 178.148 176.117 0.311 0.000 1.078 269 I CA 1.530 63.017 61.300 0.313 0.000 1.343 269 I CB -1.135 36.984 38.000 0.198 0.000 1.046 269 I HN 0.140 nan 8.210 nan 0.000 0.405 270 D N 0.199 120.739 120.400 0.232 0.000 2.144 270 D HA -0.196 4.408 4.640 -0.060 0.000 0.200 270 D C 2.187 178.607 176.300 0.201 0.000 0.978 270 D CA 0.922 55.032 54.000 0.182 0.000 0.833 270 D CB -0.188 40.695 40.800 0.138 0.000 0.961 270 D HN 0.385 nan 8.370 nan 0.000 0.470 271 Q N -0.618 119.348 119.800 0.276 0.000 2.050 271 Q HA -0.152 4.153 4.340 -0.060 0.000 0.202 271 Q C 2.090 178.260 176.000 0.283 0.000 0.980 271 Q CA 1.117 57.107 55.803 0.311 0.000 0.840 271 Q CB -0.218 28.778 28.738 0.429 0.000 0.898 271 Q HN 0.462 nan 8.270 nan 0.000 0.424 272 W N 1.157 122.542 121.300 0.141 0.000 2.342 272 W HA -0.222 4.402 4.660 -0.060 0.000 0.297 272 W C 1.278 177.815 176.519 0.031 0.000 1.213 272 W CA 1.374 58.755 57.345 0.060 0.000 1.251 272 W CB -0.168 29.358 29.460 0.109 0.000 1.136 272 W HN 0.296 nan 8.180 nan 0.000 0.526 273 N N 0.855 119.590 118.700 0.058 0.000 2.058 273 N HA -0.188 4.516 4.740 -0.060 0.000 0.191 273 N C 1.605 177.001 175.510 -0.191 0.000 1.037 273 N CA 1.566 54.573 53.050 -0.071 0.000 0.848 273 N CB -0.872 37.653 38.487 0.062 0.000 1.021 273 N HN 0.013 nan 8.380 nan 0.000 0.422 274 K N 0.830 121.191 120.400 -0.066 0.000 2.160 274 K HA -0.049 4.235 4.320 -0.060 0.000 0.206 274 K C 2.015 178.592 176.600 -0.037 0.000 1.047 274 K CA 0.450 56.721 56.287 -0.025 0.000 0.930 274 K CB -0.579 31.988 32.500 0.111 0.000 0.720 274 K HN 0.094 nan 8.250 nan 0.000 0.450 275 V N 2.093 121.861 119.914 -0.244 0.000 2.302 275 V HA -0.176 3.908 4.120 -0.060 0.000 0.243 275 V C 2.306 178.074 176.094 -0.544 0.000 1.036 275 V CA 1.588 63.584 62.300 -0.508 0.000 1.020 275 V CB -0.496 30.877 31.823 -0.751 0.000 0.657 275 V HN 0.295 nan 8.190 nan 0.000 0.453 276 I N 0.540 120.647 120.570 -0.773 0.000 2.493 276 I HA -0.170 3.964 4.170 -0.060 0.000 0.254 276 I C 2.264 178.028 176.117 -0.589 0.000 1.160 276 I CA 1.978 62.904 61.300 -0.622 0.000 1.445 276 I CB -0.716 36.939 38.000 -0.575 0.000 1.086 276 I HN 0.557 nan 8.210 nan 0.000 0.433 277 E N 1.189 120.914 120.200 -0.791 0.000 2.482 277 E HA -0.148 4.166 4.350 -0.060 0.000 0.196 277 E C 1.715 177.988 176.600 -0.544 0.000 1.047 277 E CA 0.493 56.211 56.400 -1.136 0.000 0.869 277 E CB -0.064 28.926 29.700 -1.183 0.000 0.836 277 E HN 0.704 nan 8.360 nan 0.000 0.520 278 Q N -0.022 119.571 119.800 -0.344 0.000 2.462 278 Q HA 0.234 4.538 4.340 -0.060 0.000 0.224 278 Q C 2.044 177.910 176.000 -0.223 0.000 0.911 278 Q CA 0.179 55.839 55.803 -0.240 0.000 0.925 278 Q CB 0.572 29.229 28.738 -0.135 0.000 1.063 278 Q HN 0.275 nan 8.270 nan 0.000 0.572 279 L N -0.325 120.789 121.223 -0.181 0.000 2.513 279 L HA 0.287 4.591 4.340 -0.060 0.000 0.222 279 L C 0.686 177.490 176.870 -0.110 0.000 1.096 279 L CA 0.373 55.137 54.840 -0.126 0.000 0.857 279 L CB 0.212 42.248 42.059 -0.039 0.000 1.026 279 L HN 0.279 nan 8.230 nan 0.000 0.469 280 G N 0.546 109.256 108.800 -0.150 0.000 2.712 280 G HA2 -0.206 3.719 3.960 -0.060 0.000 0.686 280 G HA3 -0.206 3.719 3.960 -0.060 0.000 0.686 280 G C -0.163 174.691 174.900 -0.075 0.000 1.321 280 G CA -0.671 44.394 45.100 -0.058 0.000 0.813 280 G HN -0.015 nan 8.290 nan 0.000 0.599 281 T N 4.217 118.776 114.554 0.008 0.000 2.933 281 T HA 0.389 4.703 4.350 -0.060 0.000 0.306 281 T C -0.989 173.707 174.700 -0.006 0.000 1.045 281 T CA 0.663 62.769 62.100 0.010 0.000 1.143 281 T CB 0.683 69.589 68.868 0.064 0.000 1.003 281 T HN 0.697 nan 8.240 nan 0.000 0.540 282 P HA 0.202 nan 4.420 nan 0.000 0.272 282 P C 0.155 177.503 177.300 0.081 0.000 1.240 282 P CA -0.657 62.419 63.100 -0.041 0.000 0.791 282 P CB 0.312 31.854 31.700 -0.262 0.000 0.978 283 C N -0.821 118.540 119.300 0.100 0.000 2.443 283 C HA 0.388 4.812 4.460 -0.060 0.000 0.369 283 C C -0.970 174.113 174.990 0.156 0.000 1.241 283 C CA -1.782 57.304 59.018 0.112 0.000 2.413 283 C CB 0.203 27.996 27.740 0.089 0.000 2.451 283 C HN 0.387 nan 8.230 nan 0.000 0.595 284 P HA -0.287 nan 4.420 nan 0.000 0.226 284 P C 1.322 178.678 177.300 0.093 0.000 1.154 284 P CA 2.888 66.043 63.100 0.090 0.000 0.918 284 P CB -0.153 31.584 31.700 0.060 0.000 0.790 285 E N -2.010 118.252 120.200 0.102 0.000 2.347 285 E HA -0.149 4.165 4.350 -0.060 0.000 0.196 285 E C 1.986 178.645 176.600 0.098 0.000 1.008 285 E CA 0.345 56.793 56.400 0.080 0.000 0.852 285 E CB -1.016 28.727 29.700 0.071 0.000 0.783 285 E HN 0.229 nan 8.360 nan 0.000 0.505 286 F N 2.400 122.366 119.950 0.027 0.000 2.113 286 F HA -0.117 4.375 4.527 -0.060 0.000 0.297 286 F C 2.199 178.005 175.800 0.009 0.000 1.103 286 F CA 1.419 59.434 58.000 0.026 0.000 1.248 286 F CB -0.047 38.983 39.000 0.049 0.000 0.999 286 F HN -0.117 nan 8.300 nan 0.000 0.475 287 M N 0.515 120.126 119.600 0.019 0.000 2.144 287 M HA -0.250 4.194 4.480 -0.060 0.000 0.260 287 M C 2.149 178.357 176.300 -0.152 0.000 1.067 287 M CA 1.604 56.857 55.300 -0.078 0.000 1.095 287 M CB -1.589 31.038 32.600 0.045 0.000 1.365 287 M HN 0.202 nan 8.290 nan 0.000 0.406 288 K N 1.002 121.344 120.400 -0.098 0.000 2.360 288 K HA -0.136 4.148 4.320 -0.060 0.000 0.201 288 K C 1.081 177.604 176.600 -0.128 0.000 1.046 288 K CA 1.021 57.257 56.287 -0.085 0.000 0.940 288 K CB 0.127 32.602 32.500 -0.042 0.000 0.748 288 K HN 0.365 nan 8.250 nan 0.000 0.465 289 K N 0.196 120.466 120.400 -0.217 0.000 2.372 289 K HA 0.184 4.468 4.320 -0.060 0.000 0.200 289 K C -0.263 176.179 176.600 -0.263 0.000 1.022 289 K CA -0.178 55.976 56.287 -0.222 0.000 1.125 289 K CB 0.548 32.909 32.500 -0.233 0.000 0.855 289 K HN 0.036 nan 8.250 nan 0.000 0.524 290 L N 1.910 122.968 121.223 -0.275 0.000 2.325 290 L HA 0.194 4.498 4.340 -0.060 0.000 0.279 290 L C 0.430 177.216 176.870 -0.141 0.000 1.054 290 L CA -0.736 53.961 54.840 -0.237 0.000 0.804 290 L CB 1.146 43.052 42.059 -0.256 0.000 1.200 290 L HN 0.093 nan 8.230 nan 0.000 0.436 291 Q N 3.217 122.949 119.800 -0.114 0.000 2.354 291 Q HA -0.087 4.217 4.340 -0.060 0.000 0.310 291 Q C -1.525 174.439 176.000 -0.059 0.000 1.104 291 Q CA -0.891 54.866 55.803 -0.076 0.000 0.968 291 Q CB 0.296 28.995 28.738 -0.064 0.000 1.251 291 Q HN 0.371 nan 8.270 nan 0.000 0.411 292 P HA -0.123 nan 4.420 nan 0.000 0.220 292 P C 0.796 178.087 177.300 -0.015 0.000 1.148 292 P CA 1.207 64.290 63.100 -0.029 0.000 0.803 292 P CB 0.275 31.961 31.700 -0.023 0.000 0.782 293 T N -0.960 113.585 114.554 -0.015 0.000 2.812 293 T HA -0.055 4.259 4.350 -0.060 0.000 0.264 293 T C 1.856 176.570 174.700 0.022 0.000 1.042 293 T CA 1.028 63.128 62.100 -0.001 0.000 1.140 293 T CB -0.934 67.926 68.868 -0.013 0.000 0.870 293 T HN -0.118 nan 8.240 nan 0.000 0.445 294 V N 1.553 121.468 119.914 0.002 0.000 2.295 294 V HA -0.148 3.936 4.120 -0.060 0.000 0.246 294 V C 2.618 178.733 176.094 0.035 0.000 1.049 294 V CA 1.673 63.992 62.300 0.032 0.000 1.024 294 V CB -0.605 31.188 31.823 -0.050 0.000 0.648 294 V HN 0.339 nan 8.190 nan 0.000 0.447 295 R N 0.347 120.831 120.500 -0.025 0.000 2.117 295 R HA -0.265 4.040 4.340 -0.060 0.000 0.243 295 R C 2.155 178.454 176.300 -0.002 0.000 1.143 295 R CA 2.305 58.383 56.100 -0.036 0.000 0.968 295 R CB -0.376 29.895 30.300 -0.048 0.000 0.863 295 R HN 0.660 nan 8.270 nan 0.000 0.444 296 N N -0.572 118.145 118.700 0.029 0.000 2.080 296 N HA -0.246 4.459 4.740 -0.060 0.000 0.189 296 N C 1.740 177.296 175.510 0.076 0.000 1.036 296 N CA 1.604 54.682 53.050 0.047 0.000 0.846 296 N CB -0.347 38.172 38.487 0.053 0.000 1.015 296 N HN 0.342 nan 8.380 nan 0.000 0.423 297 Y N 0.210 120.504 120.300 -0.010 0.000 2.224 297 Y HA -0.051 4.464 4.550 -0.060 0.000 0.289 297 Y C 1.836 177.756 175.900 0.033 0.000 1.146 297 Y CA 1.211 59.314 58.100 0.004 0.000 1.182 297 Y CB -0.549 37.899 38.460 -0.021 0.000 0.983 297 Y HN -0.046 nan 8.280 nan 0.000 0.524 298 V N 0.865 120.542 119.914 -0.396 0.000 2.548 298 V HA -0.211 3.873 4.120 -0.060 0.000 0.249 298 V C 1.973 178.012 176.094 -0.091 0.000 1.055 298 V CA 2.139 64.208 62.300 -0.386 0.000 1.065 298 V CB -0.486 31.193 31.823 -0.241 0.000 0.681 298 V HN 0.409 nan 8.190 nan 0.000 0.462 299 E N -0.004 120.172 120.200 -0.039 0.000 2.427 299 E HA -0.058 4.256 4.350 -0.060 0.000 0.196 299 E C 1.534 178.136 176.600 0.003 0.000 1.028 299 E CA 0.354 56.760 56.400 0.010 0.000 0.864 299 E CB 0.000 29.711 29.700 0.018 0.000 0.813 299 E HN 0.548 nan 8.360 nan 0.000 0.514 300 N N 0.494 119.187 118.700 -0.013 0.000 2.236 300 N HA 0.030 4.734 4.740 -0.060 0.000 0.196 300 N C -0.016 175.504 175.510 0.016 0.000 1.114 300 N CA 0.099 53.157 53.050 0.012 0.000 0.859 300 N CB 0.509 39.022 38.487 0.043 0.000 0.982 300 N HN -0.037 nan 8.380 nan 0.000 0.493 301 R N 1.678 122.173 120.500 -0.008 0.000 2.694 301 R HA 0.221 4.525 4.340 -0.060 0.000 0.268 301 R C -2.101 174.212 176.300 0.022 0.000 1.061 301 R CA -1.769 54.353 56.100 0.036 0.000 1.133 301 R CB -1.156 29.187 30.300 0.072 0.000 1.020 301 R HN -0.013 nan 8.270 nan 0.000 0.475 302 P HA -0.061 nan 4.420 nan 0.000 0.260 302 P C -0.039 177.150 177.300 -0.184 0.000 1.172 302 P CA 0.500 63.538 63.100 -0.104 0.000 0.760 302 P CB 0.409 32.040 31.700 -0.115 0.000 0.773 303 K N 3.614 123.877 120.400 -0.230 0.000 2.218 303 K HA 0.223 4.507 4.320 -0.060 0.000 0.276 303 K C -0.899 175.480 176.600 -0.369 0.000 1.022 303 K CA -0.195 55.987 56.287 -0.174 0.000 0.946 303 K CB 0.278 32.720 32.500 -0.096 0.000 1.000 303 K HN 0.386 nan 8.250 nan 0.000 0.468 304 Y N 0.254 120.524 120.300 -0.050 0.000 2.425 304 Y HA 0.270 4.784 4.550 -0.060 0.000 0.344 304 Y C 0.909 176.778 175.900 -0.052 0.000 0.969 304 Y CA -0.533 57.531 58.100 -0.060 0.000 1.052 304 Y CB 2.034 40.439 38.460 -0.091 0.000 1.215 304 Y HN 0.699 nan 8.280 nan 0.000 0.451 305 A N 2.604 125.493 122.820 0.115 0.000 1.877 305 A HA 0.336 4.620 4.320 -0.060 0.000 0.216 305 A C 1.190 178.802 177.584 0.046 0.000 1.186 305 A CA 1.386 53.459 52.037 0.060 0.000 0.620 305 A CB -1.100 17.923 19.000 0.038 0.000 0.822 305 A HN 1.627 nan 8.150 nan 0.000 0.443 306 G N -1.672 107.154 108.800 0.042 0.000 2.895 306 G HA2 -0.015 3.909 3.960 -0.060 0.000 0.686 306 G HA3 -0.015 3.909 3.960 -0.060 0.000 0.686 306 G C -0.472 174.388 174.900 -0.067 0.000 1.108 306 G CA -0.341 44.734 45.100 -0.042 0.000 0.761 306 G HN 0.732 nan 8.290 nan 0.000 0.611 307 L N 1.597 122.740 121.223 -0.133 0.000 2.452 307 L HA 0.506 4.810 4.340 -0.060 0.000 0.267 307 L C 1.778 178.540 176.870 -0.180 0.000 1.188 307 L CA -0.129 54.621 54.840 -0.149 0.000 0.821 307 L CB 0.575 42.513 42.059 -0.202 0.000 1.102 307 L HN 0.944 nan 8.230 nan 0.000 0.470 308 T N -2.459 112.032 114.554 -0.105 0.000 2.828 308 T HA 0.186 4.500 4.350 -0.060 0.000 0.290 308 T C 0.941 175.580 174.700 -0.100 0.000 1.019 308 T CA -0.301 61.779 62.100 -0.033 0.000 1.031 308 T CB 0.575 69.473 68.868 0.049 0.000 1.001 308 T HN 0.323 nan 8.240 nan 0.000 0.531 309 F N 1.426 121.424 119.950 0.080 0.000 2.216 309 F HA 0.141 4.636 4.527 -0.054 0.000 0.300 309 F C -0.583 175.329 175.800 0.187 0.000 1.085 309 F CA 0.487 58.587 58.000 0.167 0.000 1.326 309 F CB -1.632 37.468 39.000 0.168 0.000 1.027 309 F HN 0.485 nan 8.300 nan 0.000 0.497 310 P HA -0.173 nan 4.420 nan 0.000 0.218 310 P C 1.470 178.833 177.300 0.104 0.000 1.148 310 P CA 1.468 64.674 63.100 0.178 0.000 0.822 310 P CB 0.017 31.786 31.700 0.115 0.000 0.784 311 K N -0.860 119.553 120.400 0.022 0.000 2.031 311 K HA -0.009 4.275 4.320 -0.060 0.000 0.205 311 K C 1.948 178.451 176.600 -0.161 0.000 1.049 311 K CA 0.899 57.149 56.287 -0.060 0.000 0.939 311 K CB -1.227 31.223 32.500 -0.083 0.000 0.717 311 K HN 0.094 nan 8.250 nan 0.000 0.438 312 L N -0.029 121.029 121.223 -0.276 0.000 2.079 312 L HA -0.118 4.186 4.340 -0.060 0.000 0.210 312 L C 0.585 176.961 176.870 -0.823 0.000 1.081 312 L CA 1.605 56.072 54.840 -0.620 0.000 0.752 312 L CB -0.489 41.087 42.059 -0.805 0.000 0.896 312 L HN 0.021 nan 8.230 nan 0.000 0.433 313 F N -1.047 118.901 119.950 -0.004 0.000 2.872 313 F HA 0.363 4.856 4.527 -0.057 0.000 0.365 313 F C -2.183 173.704 175.800 0.146 0.000 1.296 313 F CA -2.207 55.822 58.000 0.049 0.000 1.199 313 F CB 0.343 39.448 39.000 0.175 0.000 1.687 313 F HN -0.141 nan 8.300 nan 0.000 0.604 314 P HA 0.072 nan 4.420 nan 0.000 0.271 314 P C 0.548 178.008 177.300 0.266 0.000 1.233 314 P CA 0.052 63.252 63.100 0.168 0.000 0.789 314 P CB 1.037 32.775 31.700 0.063 0.000 0.951 315 D N 0.067 120.609 120.400 0.236 0.000 2.158 315 D HA -0.175 4.429 4.640 -0.060 0.000 0.197 315 D C 1.895 178.340 176.300 0.243 0.000 0.995 315 D CA 1.987 56.150 54.000 0.273 0.000 0.846 315 D CB -0.751 40.141 40.800 0.152 0.000 0.941 315 D HN 0.419 nan 8.370 nan 0.000 0.456 316 S N 0.168 115.948 115.700 0.134 0.000 2.420 316 S HA -0.167 4.267 4.470 -0.060 0.000 0.237 316 S C 1.995 176.617 174.600 0.036 0.000 1.023 316 S CA 0.732 58.978 58.200 0.077 0.000 0.991 316 S CB -0.663 62.560 63.200 0.039 0.000 0.792 316 S HN 0.328 nan 8.310 nan 0.000 0.488 317 L N -0.583 120.621 121.223 -0.033 0.000 2.552 317 L HA 0.331 4.635 4.340 -0.060 0.000 0.227 317 L C -0.129 176.542 176.870 -0.333 0.000 1.146 317 L CA 0.066 54.768 54.840 -0.230 0.000 0.858 317 L CB -0.260 41.557 42.059 -0.404 0.000 0.969 317 L HN 0.221 nan 8.230 nan 0.000 0.451 318 F N -0.407 119.581 119.950 0.063 0.000 2.508 318 F HA 0.442 4.939 4.527 -0.050 0.000 0.325 318 F C -1.997 173.843 175.800 0.066 0.000 1.090 318 F CA -3.121 54.921 58.000 0.070 0.000 0.945 318 F CB 0.533 39.610 39.000 0.128 0.000 1.156 318 F HN -0.325 nan 8.300 nan 0.000 0.463 319 P HA 0.254 nan 4.420 nan 0.000 0.262 319 P C -0.749 176.720 177.300 0.281 0.000 1.199 319 P CA 0.179 63.385 63.100 0.176 0.000 0.763 319 P CB 0.517 32.254 31.700 0.062 0.000 0.790 320 A N 3.083 126.022 122.820 0.199 0.000 3.368 320 A HA 0.178 4.462 4.320 -0.060 0.000 0.211 320 A C 0.653 178.306 177.584 0.116 0.000 1.004 320 A CA -0.433 51.703 52.037 0.166 0.000 1.059 320 A CB -0.065 19.031 19.000 0.160 0.000 1.298 320 A HN 0.501 nan 8.150 nan 0.000 0.613 321 D N -0.305 120.163 120.400 0.113 0.000 2.423 321 D HA 0.068 4.672 4.640 -0.060 0.000 0.212 321 D C 0.830 177.177 176.300 0.079 0.000 1.060 321 D CA 1.077 55.128 54.000 0.085 0.000 0.872 321 D CB 0.002 40.848 40.800 0.077 0.000 1.012 321 D HN 0.460 nan 8.370 nan 0.000 0.503 322 S N -0.447 115.313 115.700 0.100 0.000 2.689 322 S HA 0.317 4.751 4.470 -0.060 0.000 0.306 322 S C 0.926 175.583 174.600 0.094 0.000 1.104 322 S CA -0.667 57.590 58.200 0.094 0.000 0.973 322 S CB 2.746 66.012 63.200 0.110 0.000 1.121 322 S HN -0.173 nan 8.310 nan 0.000 0.523 323 E N 0.806 121.053 120.200 0.078 0.000 2.085 323 E HA -0.227 4.087 4.350 -0.060 0.000 0.194 323 E C 1.677 178.315 176.600 0.063 0.000 0.994 323 E CA 1.971 58.404 56.400 0.056 0.000 0.801 323 E CB -0.751 28.974 29.700 0.041 0.000 0.743 323 E HN 0.933 nan 8.360 nan 0.000 0.453 324 H N 1.584 120.664 119.070 0.017 0.000 2.289 324 H HA -0.110 4.412 4.556 -0.056 0.000 0.296 324 H C 1.795 177.141 175.328 0.031 0.000 1.091 324 H CA 2.276 58.334 56.048 0.017 0.000 1.274 324 H CB 0.072 29.851 29.762 0.028 0.000 1.364 324 H HN 0.032 nan 8.280 nan 0.000 0.490 325 N N 0.320 119.119 118.700 0.166 0.000 2.270 325 N HA -0.094 4.611 4.740 -0.060 0.000 0.181 325 N C 1.693 177.228 175.510 0.041 0.000 1.016 325 N CA 0.956 54.112 53.050 0.177 0.000 0.870 325 N CB -0.126 38.551 38.487 0.316 0.000 0.979 325 N HN 0.450 nan 8.380 nan 0.000 0.431 326 K N 0.385 120.799 120.400 0.022 0.000 2.097 326 K HA -0.091 4.193 4.320 -0.060 0.000 0.206 326 K C 1.803 178.337 176.600 -0.110 0.000 1.049 326 K CA 0.678 56.952 56.287 -0.022 0.000 0.933 326 K CB -0.123 32.377 32.500 -0.001 0.000 0.717 326 K HN 0.023 nan 8.250 nan 0.000 0.442 327 L N 1.495 122.632 121.223 -0.143 0.000 2.109 327 L HA -0.110 4.194 4.340 -0.060 0.000 0.207 327 L C 1.726 178.438 176.870 -0.262 0.000 1.086 327 L CA 1.775 56.507 54.840 -0.180 0.000 0.760 327 L CB -0.158 41.800 42.059 -0.169 0.000 0.910 327 L HN -0.040 nan 8.230 nan 0.000 0.437 328 K N -0.238 119.931 120.400 -0.386 0.000 2.148 328 K HA 0.026 4.310 4.320 -0.060 0.000 0.204 328 K C 2.069 178.257 176.600 -0.688 0.000 1.050 328 K CA 1.121 57.092 56.287 -0.527 0.000 0.942 328 K CB -0.523 31.484 32.500 -0.821 0.000 0.724 328 K HN 0.421 nan 8.250 nan 0.000 0.446 329 A N 1.482 123.948 122.820 -0.589 0.000 1.865 329 A HA -0.181 4.104 4.320 -0.060 0.000 0.217 329 A C 2.437 179.605 177.584 -0.693 0.000 1.191 329 A CA 2.237 53.839 52.037 -0.724 0.000 0.623 329 A CB -0.733 18.012 19.000 -0.425 0.000 0.826 329 A HN 0.243 nan 8.150 nan 0.000 0.444 330 S N -0.446 115.015 115.700 -0.397 0.000 2.383 330 S HA -0.221 4.213 4.470 -0.060 0.000 0.229 330 S C 2.118 176.562 174.600 -0.260 0.000 1.030 330 S CA 1.661 59.698 58.200 -0.272 0.000 1.002 330 S CB -0.321 62.781 63.200 -0.164 0.000 0.829 330 S HN 0.694 nan 8.310 nan 0.000 0.467 331 Q N 0.494 120.137 119.800 -0.262 0.000 2.083 331 Q HA 0.041 4.345 4.340 -0.060 0.000 0.198 331 Q C 2.584 178.358 176.000 -0.377 0.000 0.969 331 Q CA 1.190 56.917 55.803 -0.128 0.000 0.838 331 Q CB -0.342 28.415 28.738 0.031 0.000 0.900 331 Q HN 0.585 nan 8.270 nan 0.000 0.436 332 A N 1.430 123.754 122.820 -0.827 0.000 1.883 332 A HA -0.234 4.050 4.320 -0.060 0.000 0.217 332 A C 2.048 179.248 177.584 -0.639 0.000 1.186 332 A CA 1.597 52.958 52.037 -1.126 0.000 0.624 332 A CB -0.548 17.790 19.000 -1.103 0.000 0.822 332 A HN 0.211 nan 8.150 nan 0.000 0.444 333 R N -0.472 119.711 120.500 -0.529 0.000 2.081 333 R HA -0.198 4.106 4.340 -0.060 0.000 0.235 333 R C 1.939 178.064 176.300 -0.291 0.000 1.131 333 R CA 1.943 57.858 56.100 -0.309 0.000 0.960 333 R CB -0.414 29.779 30.300 -0.178 0.000 0.856 333 R HN 0.632 nan 8.270 nan 0.000 0.436 334 D N 0.007 120.257 120.400 -0.251 0.000 2.104 334 D HA -0.206 4.398 4.640 -0.060 0.000 0.194 334 D C 1.909 178.061 176.300 -0.246 0.000 0.994 334 D CA 1.070 54.970 54.000 -0.167 0.000 0.830 334 D CB -0.023 40.780 40.800 0.004 0.000 0.959 334 D HN 0.183 nan 8.370 nan 0.000 0.452 335 L N 0.159 121.103 121.223 -0.465 0.000 2.046 335 L HA -0.040 4.264 4.340 -0.060 0.000 0.208 335 L C 2.158 178.786 176.870 -0.404 0.000 1.077 335 L CA 1.461 55.924 54.840 -0.629 0.000 0.747 335 L CB -0.621 40.898 42.059 -0.901 0.000 0.896 335 L HN 0.218 nan 8.230 nan 0.000 0.432 336 L N -0.566 120.403 121.223 -0.424 0.000 2.079 336 L HA -0.232 4.072 4.340 -0.060 0.000 0.210 336 L C 2.637 179.193 176.870 -0.524 0.000 1.081 336 L CA 1.629 56.236 54.840 -0.388 0.000 0.752 336 L CB -0.585 41.201 42.059 -0.456 0.000 0.896 336 L HN 0.581 nan 8.230 nan 0.000 0.433 337 S N -1.131 114.058 115.700 -0.851 0.000 2.515 337 S HA -0.131 4.303 4.470 -0.060 0.000 0.231 337 S C 1.711 175.934 174.600 -0.629 0.000 0.987 337 S CA 0.703 58.015 58.200 -1.480 0.000 0.936 337 S CB -0.095 62.384 63.200 -1.203 0.000 0.766 337 S HN 0.419 nan 8.310 nan 0.000 0.528 338 K N -0.377 119.819 120.400 -0.339 0.000 2.367 338 K HA 0.384 4.668 4.320 -0.060 0.000 0.195 338 K C 1.784 178.356 176.600 -0.046 0.000 1.060 338 K CA 0.196 56.406 56.287 -0.129 0.000 1.022 338 K CB 0.059 32.522 32.500 -0.061 0.000 0.894 338 K HN 0.372 nan 8.250 nan 0.000 0.540 339 M N 0.243 119.792 119.600 -0.085 0.000 2.556 339 M HA 0.095 4.539 4.480 -0.060 0.000 0.264 339 M C 0.629 176.947 176.300 0.031 0.000 1.163 339 M CA 0.771 56.066 55.300 -0.009 0.000 1.186 339 M CB 0.377 32.939 32.600 -0.064 0.000 1.321 339 M HN -0.025 nan 8.290 nan 0.000 0.485 340 L N 2.119 123.325 121.223 -0.028 0.000 2.480 340 L HA 0.198 4.502 4.340 -0.060 0.000 0.243 340 L C -1.017 176.019 176.870 0.277 0.000 1.315 340 L CA -0.533 54.287 54.840 -0.033 0.000 1.231 340 L CB -0.326 41.822 42.059 0.148 0.000 1.444 340 L HN -0.043 nan 8.230 nan 0.000 0.409 341 V N 1.468 121.617 119.914 0.393 0.000 2.487 341 V HA 0.242 4.326 4.120 -0.060 0.000 0.298 341 V C 1.144 177.492 176.094 0.423 0.000 1.028 341 V CA -0.462 62.047 62.300 0.348 0.000 0.860 341 V CB 2.289 34.236 31.823 0.205 0.000 0.991 341 V HN 0.404 nan 8.190 nan 0.000 0.427 342 I N 1.319 122.016 120.570 0.213 0.000 2.252 342 I HA -0.064 4.070 4.170 -0.060 0.000 0.245 342 I C 1.059 177.073 176.117 -0.172 0.000 1.102 342 I CA 1.252 62.491 61.300 -0.102 0.000 1.385 342 I CB 0.142 37.940 38.000 -0.336 0.000 1.064 342 I HN 0.665 nan 8.210 nan 0.000 0.414 343 D N 1.831 122.189 120.400 -0.070 0.000 2.325 343 D HA 0.070 4.674 4.640 -0.060 0.000 0.251 343 D C -1.572 174.841 176.300 0.189 0.000 1.196 343 D CA -2.436 51.660 54.000 0.160 0.000 0.866 343 D CB 1.244 42.160 40.800 0.192 0.000 1.101 343 D HN 0.010 nan 8.370 nan 0.000 0.476 344 P HA -0.068 nan 4.420 nan 0.000 0.226 344 P C 0.849 178.232 177.300 0.138 0.000 1.153 344 P CA 0.465 63.665 63.100 0.167 0.000 0.777 344 P CB 0.216 32.006 31.700 0.150 0.000 0.794 345 A N 0.366 123.268 122.820 0.137 0.000 2.067 345 A HA -0.095 4.189 4.320 -0.060 0.000 0.219 345 A C 2.039 179.681 177.584 0.098 0.000 1.158 345 A CA 1.332 53.431 52.037 0.103 0.000 0.661 345 A CB -0.663 18.394 19.000 0.095 0.000 0.801 345 A HN 0.193 nan 8.150 nan 0.000 0.452 346 K N -1.280 119.187 120.400 0.112 0.000 2.360 346 K HA 0.157 4.441 4.320 -0.060 0.000 0.196 346 K C 0.849 177.511 176.600 0.103 0.000 1.049 346 K CA -0.352 55.994 56.287 0.098 0.000 1.049 346 K CB 0.482 33.038 32.500 0.094 0.000 0.881 346 K HN 0.296 nan 8.250 nan 0.000 0.542 347 R N 1.842 122.419 120.500 0.129 0.000 2.643 347 R HA 0.139 4.443 4.340 -0.060 0.000 0.270 347 R C -0.170 176.201 176.300 0.119 0.000 1.061 347 R CA -0.061 56.125 56.100 0.143 0.000 1.107 347 R CB 0.357 30.775 30.300 0.197 0.000 0.999 347 R HN 0.082 nan 8.270 nan 0.000 0.460 348 I N 2.874 123.509 120.570 0.107 0.000 2.692 348 I HA -0.049 4.085 4.170 -0.060 0.000 0.284 348 I C 0.340 176.528 176.117 0.118 0.000 1.159 348 I CA 0.352 61.712 61.300 0.100 0.000 1.423 348 I CB 0.888 38.941 38.000 0.087 0.000 1.380 348 I HN 0.801 nan 8.210 nan 0.000 0.580 349 S N 5.321 121.090 115.700 0.114 0.000 2.614 349 S HA 0.160 4.594 4.470 -0.060 0.000 0.265 349 S C 1.076 175.758 174.600 0.138 0.000 1.303 349 S CA -0.875 57.401 58.200 0.126 0.000 1.000 349 S CB 1.653 64.920 63.200 0.111 0.000 0.935 349 S HN 0.512 nan 8.310 nan 0.000 0.551 350 V N 1.169 121.179 119.914 0.160 0.000 2.332 350 V HA -0.164 3.920 4.120 -0.060 0.000 0.248 350 V C 2.128 178.310 176.094 0.146 0.000 1.055 350 V CA 2.236 64.626 62.300 0.150 0.000 1.038 350 V CB -0.936 30.993 31.823 0.176 0.000 0.651 350 V HN 0.837 nan 8.190 nan 0.000 0.450 351 D N -0.240 120.249 120.400 0.148 0.000 2.144 351 D HA -0.128 4.476 4.640 -0.060 0.000 0.200 351 D C 1.903 178.290 176.300 0.145 0.000 0.978 351 D CA 1.196 55.288 54.000 0.154 0.000 0.833 351 D CB -0.259 40.621 40.800 0.133 0.000 0.961 351 D HN 0.415 nan 8.370 nan 0.000 0.470 352 D N 0.560 121.035 120.400 0.125 0.000 2.149 352 D HA -0.037 4.567 4.640 -0.060 0.000 0.201 352 D C 2.033 178.427 176.300 0.156 0.000 0.972 352 D CA 0.963 55.034 54.000 0.117 0.000 0.835 352 D CB -0.222 40.637 40.800 0.098 0.000 0.966 352 D HN 0.096 nan 8.370 nan 0.000 0.476 353 A N 0.578 123.497 122.820 0.165 0.000 1.972 353 A HA -0.108 4.176 4.320 -0.060 0.000 0.219 353 A C 2.309 180.038 177.584 0.242 0.000 1.169 353 A CA 0.826 52.975 52.037 0.188 0.000 0.635 353 A CB -0.725 18.355 19.000 0.133 0.000 0.810 353 A HN 0.209 nan 8.150 nan 0.000 0.446 354 L N -0.879 120.490 121.223 0.244 0.000 2.201 354 L HA -0.148 4.156 4.340 -0.060 0.000 0.212 354 L C 2.334 179.417 176.870 0.354 0.000 1.105 354 L CA 0.876 55.924 54.840 0.347 0.000 0.775 354 L CB -0.164 42.122 42.059 0.379 0.000 0.913 354 L HN 0.369 nan 8.230 nan 0.000 0.440 355 Q N -1.612 118.316 119.800 0.213 0.000 2.319 355 Q HA 0.041 4.345 4.340 -0.060 0.000 0.202 355 Q C 0.421 176.469 176.000 0.079 0.000 0.896 355 Q CA 0.070 55.923 55.803 0.083 0.000 0.942 355 Q CB 0.029 28.769 28.738 0.003 0.000 1.083 355 Q HN 0.420 nan 8.270 nan 0.000 0.510 356 H N 2.089 121.216 119.070 0.094 0.000 3.001 356 H HA -0.029 4.507 4.556 -0.032 0.000 0.334 356 H C -1.597 173.781 175.328 0.083 0.000 1.034 356 H CA -0.962 55.135 56.048 0.082 0.000 1.420 356 H CB 1.260 31.085 29.762 0.105 0.000 1.405 356 H HN -0.128 nan 8.280 nan 0.000 0.593 357 P HA -0.209 nan 4.420 nan 0.000 0.216 357 P C 1.202 178.618 177.300 0.192 0.000 1.153 357 P CA 1.342 64.443 63.100 0.001 0.000 0.858 357 P CB -0.180 31.456 31.700 -0.107 0.000 0.789 358 Y N -0.282 120.209 120.300 0.319 0.000 2.274 358 Y HA -0.156 4.352 4.550 -0.070 0.000 0.290 358 Y C 1.941 177.967 175.900 0.209 0.000 1.145 358 Y CA 1.332 59.542 58.100 0.183 0.000 1.203 358 Y CB -0.406 38.116 38.460 0.104 0.000 0.984 358 Y HN -0.132 nan 8.280 nan 0.000 0.533 359 I N 0.139 120.881 120.570 0.287 0.000 2.927 359 I HA -0.159 3.975 4.170 -0.060 0.000 0.268 359 I C 1.954 178.233 176.117 0.270 0.000 1.153 359 I CA 1.044 62.531 61.300 0.312 0.000 1.459 359 I CB -1.338 36.894 38.000 0.386 0.000 1.149 359 I HN 0.398 nan 8.210 nan 0.000 0.443 360 N N 2.533 121.345 118.700 0.186 0.000 2.573 360 N HA -0.109 4.595 4.740 -0.060 0.000 0.187 360 N C 1.499 177.008 175.510 -0.001 0.000 1.107 360 N CA 1.208 54.345 53.050 0.146 0.000 0.918 360 N CB -0.217 38.307 38.487 0.061 0.000 0.966 360 N HN 0.339 nan 8.380 nan 0.000 0.448 361 V N -3.978 115.826 119.914 -0.183 0.000 3.141 361 V HA 0.002 4.086 4.120 -0.060 0.000 0.265 361 V C 1.021 176.774 176.094 -0.569 0.000 1.126 361 V CA 0.525 62.575 62.300 -0.417 0.000 1.141 361 V CB -1.173 30.296 31.823 -0.589 0.000 0.743 361 V HN 0.325 nan 8.190 nan 0.000 0.492 362 W N -1.717 119.426 121.300 -0.262 0.000 3.177 362 W HA 0.399 5.029 4.660 -0.051 0.000 0.309 362 W C 0.910 177.098 176.519 -0.552 0.000 1.224 362 W CA -0.916 56.113 57.345 -0.526 0.000 1.718 362 W CB -0.038 28.866 29.460 -0.928 0.000 1.078 362 W HN 0.177 nan 8.180 nan 0.000 0.618 363 Y N 3.392 123.590 120.300 -0.171 0.000 2.802 363 Y HA -0.041 4.479 4.550 -0.050 0.000 0.333 363 Y C 0.082 176.065 175.900 0.138 0.000 1.244 363 Y CA 0.861 59.011 58.100 0.084 0.000 1.558 363 Y CB 0.172 38.706 38.460 0.123 0.000 1.233 363 Y HN -0.197 nan 8.280 nan 0.000 0.547 364 D N 8.634 128.951 120.400 -0.137 0.000 2.686 364 D HA 0.235 4.839 4.640 -0.060 0.000 0.249 364 D C -2.147 174.024 176.300 -0.216 0.000 1.260 364 D CA -2.063 51.912 54.000 -0.042 0.000 0.910 364 D CB 2.314 43.172 40.800 0.096 0.000 1.323 364 D HN 0.252 nan 8.370 nan 0.000 0.561 365 P HA -0.193 nan 4.420 nan 0.000 0.216 365 P C 1.105 178.411 177.300 0.010 0.000 1.154 365 P CA 1.721 64.841 63.100 0.034 0.000 0.865 365 P CB 0.303 32.084 31.700 0.136 0.000 0.789 366 A N -0.061 122.767 122.820 0.013 0.000 1.892 366 A HA -0.267 4.018 4.320 -0.060 0.000 0.218 366 A C 2.051 179.618 177.584 -0.030 0.000 1.188 366 A CA 2.036 54.073 52.037 0.000 0.000 0.631 366 A CB -1.209 17.792 19.000 0.002 0.000 0.822 366 A HN 0.271 nan 8.150 nan 0.000 0.447 367 E N -1.023 119.160 120.200 -0.029 0.000 2.318 367 E HA 0.050 4.364 4.350 -0.060 0.000 0.193 367 E C 1.697 178.309 176.600 0.021 0.000 0.998 367 E CA 0.739 57.118 56.400 -0.034 0.000 0.859 367 E CB 0.109 29.836 29.700 0.044 0.000 0.812 367 E HN 0.436 nan 8.360 nan 0.000 0.492 368 V N 0.902 120.779 119.914 -0.062 0.000 2.521 368 V HA -0.058 4.026 4.120 -0.060 0.000 0.239 368 V C 0.922 177.050 176.094 0.055 0.000 1.053 368 V CA 0.939 63.199 62.300 -0.066 0.000 1.073 368 V CB 0.070 31.721 31.823 -0.287 0.000 0.746 368 V HN 0.072 nan 8.190 nan 0.000 0.476 369 E N 1.177 121.415 120.200 0.063 0.000 2.320 369 E HA 0.443 4.757 4.350 -0.060 0.000 0.234 369 E C 0.264 176.930 176.600 0.109 0.000 1.290 369 E CA -0.117 56.345 56.400 0.104 0.000 1.545 369 E CB 0.283 30.050 29.700 0.112 0.000 1.379 369 E HN 0.551 nan 8.360 nan 0.000 0.437 370 A N 2.037 124.945 122.820 0.146 0.000 2.445 370 A HA 0.280 4.564 4.320 -0.060 0.000 0.242 370 A C -2.120 175.605 177.584 0.234 0.000 1.075 370 A CA -1.240 50.897 52.037 0.166 0.000 0.777 370 A CB -0.043 19.053 19.000 0.160 0.000 1.013 370 A HN 0.054 nan 8.150 nan 0.000 0.493 371 P HA 0.223 nan 4.420 nan 0.000 0.265 371 P C -2.575 174.840 177.300 0.192 0.000 1.193 371 P CA -0.656 62.539 63.100 0.157 0.000 0.765 371 P CB 0.129 31.899 31.700 0.117 0.000 0.823 372 P HA 0.307 nan 4.420 nan 0.000 0.238 372 P C -2.516 174.770 177.300 -0.022 0.000 1.758 372 P CA -1.659 61.402 63.100 -0.065 0.000 1.142 372 P CB 0.092 31.760 31.700 -0.053 0.000 1.722 373 P HA 0.616 nan 4.420 nan 0.000 0.301 373 P C -0.434 176.867 177.300 0.001 0.000 1.309 373 P CA -0.279 62.836 63.100 0.024 0.000 0.782 373 P CB 0.696 32.434 31.700 0.062 0.000 1.282 378 K N -0.800 119.629 120.400 0.048 0.000 8.091 378 K HA -0.160 4.124 4.320 -0.060 0.000 0.245 378 K C 0.817 177.451 176.600 0.057 0.000 1.507 378 K CA 1.395 57.708 56.287 0.043 0.000 1.106 378 K CB -1.687 30.835 32.500 0.036 0.000 0.403 378 K HN 0.194 nan 8.250 nan 0.000 0.506 379 Q N 2.541 122.381 119.800 0.065 0.000 2.541 379 Q HA 0.011 4.315 4.340 -0.060 0.000 0.215 379 Q C 0.446 176.513 176.000 0.112 0.000 0.977 379 Q CA 0.636 56.481 55.803 0.071 0.000 0.934 379 Q CB -0.168 28.604 28.738 0.056 0.000 0.988 379 Q HN 0.350 nan 8.270 nan 0.000 0.521 380 L N 2.133 123.441 121.223 0.142 0.000 2.573 380 L HA -0.130 4.174 4.340 -0.060 0.000 0.290 380 L C -0.282 176.677 176.870 0.149 0.000 1.247 380 L CA 2.027 56.982 54.840 0.191 0.000 0.876 380 L CB 0.175 42.320 42.059 0.142 0.000 1.123 380 L HN 0.386 nan 8.230 nan 0.000 0.505 381 D N 0.027 120.537 120.400 0.183 0.000 2.034 381 D HA -0.199 4.405 4.640 -0.060 0.000 0.191 381 D C 0.962 177.342 176.300 0.133 0.000 1.386 381 D CA 1.737 55.822 54.000 0.143 0.000 1.458 381 D CB -0.818 40.044 40.800 0.103 0.000 1.379 381 D HN 0.757 nan 8.370 nan 0.000 0.579 382 E N 0.753 121.022 120.200 0.114 0.000 2.501 382 E HA 0.181 4.495 4.350 -0.060 0.000 0.201 382 E C 0.647 177.276 176.600 0.049 0.000 1.016 382 E CA 0.204 56.650 56.400 0.076 0.000 0.920 382 E CB -0.165 29.564 29.700 0.049 0.000 1.023 382 E HN 0.483 nan 8.360 nan 0.000 0.474 383 R N 0.339 120.887 120.500 0.081 0.000 2.459 383 R HA 0.570 4.874 4.340 -0.060 0.000 0.281 383 R C -0.219 175.990 176.300 -0.151 0.000 1.050 383 R CA -0.416 55.644 56.100 -0.067 0.000 1.055 383 R CB 1.077 31.377 30.300 -0.002 0.000 1.045 383 R HN 0.159 nan 8.270 nan 0.000 0.495 384 E N 3.047 122.939 120.200 -0.514 0.000 2.255 384 E HA 0.250 4.564 4.350 -0.060 0.000 0.256 384 E C -1.483 174.694 176.600 -0.706 0.000 0.887 384 E CA -0.614 55.564 56.400 -0.371 0.000 0.782 384 E CB 1.137 30.748 29.700 -0.148 0.000 1.214 384 E HN 0.846 nan 8.360 nan 0.000 0.417 385 H N 0.449 119.329 119.070 -0.317 0.000 2.906 385 H HA 0.441 4.961 4.556 -0.060 0.000 0.337 385 H C 0.002 175.203 175.328 -0.212 0.000 1.257 385 H CA -0.538 55.199 56.048 -0.520 0.000 1.192 385 H CB 1.828 30.845 29.762 -1.241 0.000 1.912 385 H HN 0.575 nan 8.280 nan 0.000 0.573 386 T N -1.768 112.781 114.554 -0.009 0.000 2.897 386 T HA 0.326 4.640 4.350 -0.060 0.000 0.278 386 T C 1.394 176.212 174.700 0.196 0.000 0.981 386 T CA -0.730 61.430 62.100 0.099 0.000 0.973 386 T CB 0.703 69.597 68.868 0.044 0.000 1.092 386 T HN 0.487 nan 8.240 nan 0.000 0.543 387 I N 0.180 120.880 120.570 0.217 0.000 2.091 387 I HA -0.157 3.977 4.170 -0.060 0.000 0.239 387 I C 2.848 179.062 176.117 0.161 0.000 1.061 387 I CA 1.775 63.229 61.300 0.258 0.000 1.317 387 I CB -0.508 37.609 38.000 0.196 0.000 1.031 387 I HN 0.706 nan 8.210 nan 0.000 0.401 388 E N 0.964 121.194 120.200 0.051 0.000 2.160 388 E HA -0.222 4.092 4.350 -0.060 0.000 0.195 388 E C 1.981 178.552 176.600 -0.048 0.000 0.991 388 E CA 1.415 57.795 56.400 -0.032 0.000 0.810 388 E CB -0.038 29.639 29.700 -0.039 0.000 0.742 388 E HN 0.468 nan 8.360 nan 0.000 0.466 389 E N -1.270 118.896 120.200 -0.056 0.000 2.046 389 E HA -0.149 4.166 4.350 -0.060 0.000 0.190 389 E C 1.938 178.410 176.600 -0.214 0.000 0.982 389 E CA 0.998 57.289 56.400 -0.182 0.000 0.800 389 E CB -0.317 29.234 29.700 -0.248 0.000 0.756 389 E HN 0.414 nan 8.360 nan 0.000 0.449 390 W N 1.709 122.961 121.300 -0.080 0.000 2.402 390 W HA -0.110 4.514 4.660 -0.060 0.000 0.286 390 W C 2.450 178.998 176.519 0.048 0.000 1.221 390 W CA 0.538 57.854 57.345 -0.047 0.000 1.257 390 W CB 0.132 29.644 29.460 0.087 0.000 1.120 390 W HN 0.011 nan 8.180 nan 0.000 0.551 391 K N 1.067 121.607 120.400 0.234 0.000 2.026 391 K HA -0.268 4.017 4.320 -0.060 0.000 0.208 391 K C 1.920 178.625 176.600 0.175 0.000 1.048 391 K CA 1.964 58.273 56.287 0.036 0.000 0.929 391 K CB -0.280 31.904 32.500 -0.526 0.000 0.713 391 K HN 0.138 nan 8.250 nan 0.000 0.439 392 E N 0.502 120.736 120.200 0.056 0.000 2.072 392 E HA -0.146 4.168 4.350 -0.060 0.000 0.190 392 E C 2.126 178.775 176.600 0.082 0.000 0.982 392 E CA 0.663 57.100 56.400 0.063 0.000 0.803 392 E CB -0.004 29.684 29.700 -0.020 0.000 0.755 392 E HN 0.295 nan 8.360 nan 0.000 0.453 393 L N 0.680 121.907 121.223 0.007 0.000 2.012 393 L HA -0.223 4.081 4.340 -0.060 0.000 0.210 393 L C 2.500 179.499 176.870 0.215 0.000 1.073 393 L CA 1.207 56.028 54.840 -0.031 0.000 0.748 393 L CB -0.366 41.469 42.059 -0.373 0.000 0.891 393 L HN 0.313 nan 8.230 nan 0.000 0.431 394 I N -1.790 118.983 120.570 0.338 0.000 2.202 394 I HA -0.339 3.795 4.170 -0.060 0.000 0.242 394 I C 2.530 178.799 176.117 0.253 0.000 1.091 394 I CA 1.259 62.825 61.300 0.443 0.000 1.368 394 I CB -0.442 37.908 38.000 0.582 0.000 1.058 394 I HN 0.170 nan 8.210 nan 0.000 0.410 395 Y N 2.201 122.490 120.300 -0.019 0.000 2.097 395 Y HA -0.305 4.209 4.550 -0.060 0.000 0.282 395 Y C 2.516 178.296 175.900 -0.200 0.000 1.152 395 Y CA 1.692 59.522 58.100 -0.450 0.000 1.136 395 Y CB -0.330 37.819 38.460 -0.519 0.000 0.975 395 Y HN -0.026 nan 8.280 nan 0.000 0.498 396 K N -0.488 119.870 120.400 -0.070 0.000 2.113 396 K HA -0.274 4.011 4.320 -0.060 0.000 0.208 396 K C 2.046 178.595 176.600 -0.084 0.000 1.047 396 K CA 1.857 58.086 56.287 -0.096 0.000 0.928 396 K CB -0.186 32.321 32.500 0.012 0.000 0.716 396 K HN 0.225 nan 8.250 nan 0.000 0.446 397 E N 0.383 120.588 120.200 0.008 0.000 2.158 397 E HA -0.077 4.237 4.350 -0.060 0.000 0.191 397 E C 1.713 178.287 176.600 -0.043 0.000 0.982 397 E CA 0.606 57.017 56.400 0.019 0.000 0.823 397 E CB 0.134 29.893 29.700 0.099 0.000 0.766 397 E HN -0.004 nan 8.360 nan 0.000 0.468 398 V N 0.509 120.371 119.914 -0.086 0.000 2.427 398 V HA -0.199 3.885 4.120 -0.060 0.000 0.248 398 V C 1.957 177.960 176.094 -0.151 0.000 1.051 398 V CA 1.523 63.763 62.300 -0.099 0.000 1.048 398 V CB -0.350 31.398 31.823 -0.126 0.000 0.666 398 V HN 0.360 nan 8.190 nan 0.000 0.456 399 M N -1.150 118.274 119.600 -0.292 0.000 2.465 399 M HA 0.233 4.677 4.480 -0.060 0.000 0.249 399 M C 0.494 176.704 176.300 -0.149 0.000 1.130 399 M CA 0.094 55.230 55.300 -0.272 0.000 1.067 399 M CB -0.913 31.387 32.600 -0.501 0.000 1.394 399 M HN 0.435 nan 8.290 nan 0.000 0.483 400 N N 0.000 118.632 118.700 -0.114 0.000 1.763 400 N HA 0.000 4.704 4.740 -0.060 0.000 0.220 400 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 400 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667