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 2vx4_1_A DATA FIRST_RESID 53 DATA SEQUENCE LPALIDTQAT AETRALYRNL AKLRYKHLLF GHEDSLAYGV HWEGDMDRSD DATA SEQUENCE VRDVTGANPA VYGWELGGLE LGHTANLDAV NFEKMQHWIK AGYSRGGVIT DATA SEQUENCE ISWHVFNPVS GGNSWDKTPA VHELIPGGAR HATLKAYLDT FVAFNEGLAD DATA SEQUENCE VDAQGNKHYP PIIFRPWHEH NGDWFWWGKG HASEQDYIAL WRFTVHYLRD DATA SEQUENCE EKKLRNLIYA YSPDRSRIDM ANFEAGYLYG YPGDAYVDII GLDNYWDVGH DATA SEQUENCE EANTASADEQ KAALTASLKQ LVQIARSKGK IAALTETGNN RLTIDNFWTE DATA SEQUENCE RLLGPISADA DASEIAYVMV WRNANLAREK SEQFFAPFPG QATADDFKRF DATA SEQUENCE YQSEVVLFED ELPPLYR 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 53 L HA 0.000 nan 4.340 nan 0.000 0.249 53 L C 0.000 176.933 176.870 0.105 0.000 1.165 53 L CA 0.000 54.889 54.840 0.082 0.000 0.813 53 L CB 0.000 42.101 42.059 0.070 0.000 0.961 54 P HA 0.386 nan 4.420 nan 0.000 0.264 54 P C -0.833 176.653 177.300 0.309 0.000 1.179 54 P CA 0.722 63.929 63.100 0.177 0.000 0.763 54 P CB 0.734 32.446 31.700 0.019 0.000 0.806 55 A N 2.699 125.727 122.820 0.346 0.000 2.386 55 A HA 0.566 4.886 4.320 -0.000 0.000 0.311 55 A C -0.471 177.217 177.584 0.174 0.000 1.068 55 A CA -0.816 51.381 52.037 0.266 0.000 0.743 55 A CB 0.800 19.886 19.000 0.144 0.000 1.258 55 A HN 0.503 nan 8.150 nan 0.000 0.429 56 L N 2.438 123.663 121.223 0.003 0.000 2.452 56 L HA 0.170 4.510 4.340 -0.000 0.000 0.267 56 L C 1.851 178.688 176.870 -0.056 0.000 1.188 56 L CA -0.120 54.603 54.840 -0.194 0.000 0.821 56 L CB 0.692 42.626 42.059 -0.207 0.000 1.102 56 L HN 0.886 nan 8.230 nan 0.000 0.470 57 I N -2.167 118.376 120.570 -0.045 0.000 2.676 57 I HA -0.042 4.128 4.170 -0.000 0.000 0.259 57 I C 0.659 176.754 176.117 -0.036 0.000 1.194 57 I CA 0.728 62.001 61.300 -0.045 0.000 1.473 57 I CB -0.191 37.760 38.000 -0.081 0.000 1.096 57 I HN 0.512 nan 8.210 nan 0.000 0.443 58 D N 2.635 123.039 120.400 0.007 0.000 2.393 58 D HA 0.061 4.701 4.640 -0.000 0.000 0.232 58 D C 1.456 177.758 176.300 0.002 0.000 1.192 58 D CA 0.175 54.182 54.000 0.013 0.000 0.882 58 D CB 1.150 41.978 40.800 0.047 0.000 1.038 58 D HN 0.313 nan 8.370 nan 0.000 0.499 59 T N 0.708 115.261 114.554 -0.002 0.000 3.098 59 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 59 T C 1.025 175.731 174.700 0.011 0.000 1.145 59 T CA 0.937 63.041 62.100 0.007 0.000 1.092 59 T CB -0.029 68.841 68.868 0.003 0.000 0.908 59 T HN 0.425 nan 8.240 nan 0.000 0.526 60 Q N 0.428 120.230 119.800 0.004 0.000 2.157 60 Q HA 0.573 4.912 4.340 -0.000 0.000 0.229 60 Q C 0.423 176.423 176.000 -0.001 0.000 0.827 60 Q CA -0.525 55.279 55.803 0.002 0.000 1.055 60 Q CB 0.887 29.620 28.738 -0.008 0.000 1.157 60 Q HN 0.624 nan 8.270 nan 0.000 0.482 61 A N 1.482 124.306 122.820 0.006 0.000 2.555 61 A HA 0.164 4.484 4.320 -0.000 0.000 0.233 61 A C 0.825 178.422 177.584 0.021 0.000 1.060 61 A CA 0.130 52.170 52.037 0.004 0.000 0.759 61 A CB 0.063 19.072 19.000 0.014 0.000 0.995 61 A HN 0.374 nan 8.150 nan 0.000 0.506 62 T N -0.568 113.994 114.554 0.014 0.000 2.855 62 T HA 0.357 4.707 4.350 -0.000 0.000 0.314 62 T C 1.394 176.146 174.700 0.086 0.000 1.077 62 T CA 0.117 62.244 62.100 0.045 0.000 1.095 62 T CB 0.654 69.553 68.868 0.052 0.000 0.987 62 T HN 1.469 nan 8.240 nan 0.000 0.546 63 A N 1.440 124.322 122.820 0.103 0.000 1.917 63 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 63 A C 2.209 179.893 177.584 0.167 0.000 1.182 63 A CA 1.936 54.046 52.037 0.123 0.000 0.633 63 A CB -1.012 18.060 19.000 0.119 0.000 0.819 63 A HN 0.940 nan 8.150 nan 0.000 0.448 64 E N -0.823 119.494 120.200 0.197 0.000 2.208 64 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 64 E C 2.031 178.834 176.600 0.338 0.000 0.988 64 E CA 1.455 58.036 56.400 0.301 0.000 0.828 64 E CB -0.345 29.520 29.700 0.275 0.000 0.763 64 E HN 0.605 nan 8.360 nan 0.000 0.478 65 T N 0.316 114.997 114.554 0.211 0.000 2.812 65 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 65 T C 1.723 176.540 174.700 0.194 0.000 1.042 65 T CA 0.810 63.019 62.100 0.183 0.000 1.140 65 T CB -0.060 68.857 68.868 0.082 0.000 0.870 65 T HN 0.083 nan 8.240 nan 0.000 0.445 66 R N 1.163 121.762 120.500 0.165 0.000 2.081 66 R HA 0.061 4.400 4.340 -0.000 0.000 0.235 66 R C 2.821 179.243 176.300 0.204 0.000 1.131 66 R CA 1.249 57.454 56.100 0.175 0.000 0.960 66 R CB -0.478 29.902 30.300 0.133 0.000 0.856 66 R HN 0.348 nan 8.270 nan 0.000 0.436 67 A N 1.531 124.467 122.820 0.194 0.000 1.877 67 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 67 A C 2.123 179.791 177.584 0.141 0.000 1.186 67 A CA 1.080 53.217 52.037 0.165 0.000 0.620 67 A CB -0.523 18.584 19.000 0.179 0.000 0.822 67 A HN 0.238 nan 8.150 nan 0.000 0.443 68 L N -1.650 119.680 121.223 0.178 0.000 2.012 68 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 68 L C 2.299 179.269 176.870 0.166 0.000 1.073 68 L CA 2.484 57.382 54.840 0.096 0.000 0.748 68 L CB -0.966 41.213 42.059 0.199 0.000 0.891 68 L HN 0.494 nan 8.230 nan 0.000 0.431 69 Y N 0.038 120.397 120.300 0.099 0.000 2.181 69 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 69 Y C 3.097 179.052 175.900 0.091 0.000 1.146 69 Y CA 2.277 60.442 58.100 0.108 0.000 1.164 69 Y CB -0.534 37.999 38.460 0.121 0.000 0.982 69 Y HN 0.175 nan 8.280 nan 0.000 0.515 70 R N 0.521 121.107 120.500 0.145 0.000 2.081 70 R HA -0.165 4.174 4.340 -0.000 0.000 0.235 70 R C 1.893 178.203 176.300 0.016 0.000 1.131 70 R CA 2.140 58.275 56.100 0.058 0.000 0.960 70 R CB -1.461 28.900 30.300 0.101 0.000 0.856 70 R HN 0.754 nan 8.270 nan 0.000 0.436 71 N N -0.038 118.678 118.700 0.027 0.000 2.188 71 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 71 N C 1.933 177.441 175.510 -0.003 0.000 1.018 71 N CA 1.551 54.607 53.050 0.009 0.000 0.858 71 N CB -0.146 38.330 38.487 -0.018 0.000 0.989 71 N HN 0.245 nan 8.380 nan 0.000 0.426 72 L N 0.569 121.784 121.223 -0.013 0.000 2.083 72 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 72 L C 2.455 179.278 176.870 -0.079 0.000 1.083 72 L CA 0.820 55.652 54.840 -0.012 0.000 0.752 72 L CB -0.498 41.582 42.059 0.035 0.000 0.899 72 L HN 0.238 nan 8.230 nan 0.000 0.433 73 A N -0.233 122.503 122.820 -0.140 0.000 2.015 73 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 73 A C 2.485 180.041 177.584 -0.046 0.000 1.163 73 A CA 1.619 53.562 52.037 -0.157 0.000 0.646 73 A CB -0.246 18.653 19.000 -0.168 0.000 0.806 73 A HN 0.258 nan 8.150 nan 0.000 0.448 74 K N -0.753 119.666 120.400 0.032 0.000 2.098 74 K HA 0.237 4.556 4.320 -0.000 0.000 0.203 74 K C 1.892 178.590 176.600 0.163 0.000 1.051 74 K CA 0.955 57.331 56.287 0.148 0.000 0.957 74 K CB -0.749 31.816 32.500 0.109 0.000 0.738 74 K HN 0.595 nan 8.250 nan 0.000 0.447 75 L N 1.474 122.747 121.223 0.083 0.000 2.313 75 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 75 L C 2.643 179.564 176.870 0.086 0.000 1.119 75 L CA 1.020 55.938 54.840 0.130 0.000 0.809 75 L CB -0.414 41.705 42.059 0.100 0.000 0.933 75 L HN 0.314 nan 8.230 nan 0.000 0.449 76 R N -0.798 119.649 120.500 -0.087 0.000 2.193 76 R HA -0.197 4.143 4.340 -0.000 0.000 0.229 76 R C 1.774 177.945 176.300 -0.214 0.000 1.110 76 R CA 1.445 57.435 56.100 -0.184 0.000 0.988 76 R CB -0.765 29.339 30.300 -0.327 0.000 0.871 76 R HN 0.264 nan 8.270 nan 0.000 0.458 77 Y N 1.339 121.646 120.300 0.011 0.000 2.263 77 Y HA -0.038 4.511 4.550 -0.000 0.000 0.292 77 Y C 2.286 178.148 175.900 -0.065 0.000 1.130 77 Y CA 1.234 59.322 58.100 -0.020 0.000 1.179 77 Y CB 0.226 38.674 38.460 -0.019 0.000 0.998 77 Y HN -0.094 nan 8.280 nan 0.000 0.532 78 K N -1.719 118.693 120.400 0.020 0.000 2.373 78 K HA 0.234 4.554 4.320 -0.000 0.000 0.200 78 K C -0.358 175.914 176.600 -0.547 0.000 1.054 78 K CA 0.108 56.248 56.287 -0.245 0.000 1.065 78 K CB 0.121 32.442 32.500 -0.299 0.000 0.886 78 K HN 0.284 nan 8.250 nan 0.000 0.546 79 H N -1.237 117.851 119.070 0.030 0.000 2.946 79 H HA 0.579 5.135 4.556 -0.000 0.000 0.365 79 H C -1.504 173.844 175.328 0.033 0.000 1.197 79 H CA -1.130 54.931 56.048 0.022 0.000 1.131 79 H CB 1.835 31.611 29.762 0.024 0.000 1.849 79 H HN 0.001 nan 8.280 nan 0.000 0.555 80 L N 2.083 123.429 121.223 0.204 0.000 2.441 80 L HA 0.299 4.638 4.340 -0.000 0.000 0.270 80 L C -1.606 175.388 176.870 0.206 0.000 0.973 80 L CA -0.544 54.402 54.840 0.177 0.000 0.842 80 L CB 1.037 43.187 42.059 0.152 0.000 1.239 80 L HN 0.294 nan 8.230 nan 0.000 0.406 81 L N 4.943 126.301 121.223 0.226 0.000 2.380 81 L HA 0.333 4.672 4.340 -0.000 0.000 0.273 81 L C -0.400 176.622 176.870 0.254 0.000 1.138 81 L CA 0.536 55.498 54.840 0.203 0.000 0.832 81 L CB 0.543 42.690 42.059 0.146 0.000 1.124 81 L HN 0.533 nan 8.230 nan 0.000 0.454 82 F N 2.303 122.273 119.950 0.033 0.000 2.404 82 F HA 0.702 5.229 4.527 -0.000 0.000 0.345 82 F C 0.542 176.267 175.800 -0.125 0.000 1.110 82 F CA -0.432 57.556 58.000 -0.020 0.000 1.130 82 F CB 0.996 39.825 39.000 -0.283 0.000 1.129 82 F HN 0.424 nan 8.300 nan 0.000 0.500 83 G N 3.321 111.556 108.800 -0.942 0.000 2.569 83 G HA2 0.512 4.472 3.960 -0.000 0.000 0.300 83 G HA3 0.512 4.472 3.960 -0.000 0.000 0.300 83 G C -2.333 172.036 174.900 -0.885 0.000 1.269 83 G CA -0.608 44.019 45.100 -0.790 0.000 0.959 83 G HN 0.837 nan 8.290 nan 0.000 0.478 84 H N -0.451 118.246 119.070 -0.621 0.000 2.954 84 H HA 0.516 5.072 4.556 -0.000 0.000 0.361 84 H C -0.914 174.163 175.328 -0.418 0.000 1.122 84 H CA -0.759 55.052 56.048 -0.394 0.000 1.217 84 H CB 2.277 31.890 29.762 -0.249 0.000 1.776 84 H HN 0.491 nan 8.280 nan 0.000 0.533 85 E N 2.271 122.039 120.200 -0.719 0.000 2.338 85 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 85 E C -0.343 175.521 176.600 -1.226 0.000 1.029 85 E CA 0.245 56.055 56.400 -0.984 0.000 0.872 85 E CB 0.287 29.238 29.700 -1.248 0.000 1.015 85 E HN 0.652 nan 8.360 nan 0.000 0.417 86 D N 2.303 121.938 120.400 -1.275 0.000 2.837 86 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 86 D C 0.542 176.155 176.300 -1.145 0.000 1.152 86 D CA 1.162 54.399 54.000 -1.272 0.000 0.736 86 D CB -1.448 38.781 40.800 -0.952 0.000 1.084 86 D HN 0.321 nan 8.370 nan 0.000 0.429 87 S N -1.305 113.825 115.700 -0.949 0.000 2.402 87 S HA 0.014 4.484 4.470 -0.000 0.000 0.229 87 S C 1.754 176.247 174.600 -0.178 0.000 1.021 87 S CA 0.681 58.638 58.200 -0.405 0.000 0.974 87 S CB 0.154 63.316 63.200 -0.063 0.000 0.800 87 S HN 0.478 nan 8.310 nan 0.000 0.484 88 L N 0.259 121.326 121.223 -0.259 0.000 2.585 88 L HA 0.303 4.643 4.340 -0.000 0.000 0.226 88 L C 2.362 178.738 176.870 -0.823 0.000 1.113 88 L CA 0.522 55.154 54.840 -0.347 0.000 0.876 88 L CB -0.236 41.535 42.059 -0.480 0.000 1.072 88 L HN 0.292 nan 8.230 nan 0.000 0.468 89 A N 0.061 122.370 122.820 -0.850 0.000 1.935 89 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 89 A C 0.495 177.768 177.584 -0.519 0.000 1.178 89 A CA 1.088 52.608 52.037 -0.861 0.000 0.640 89 A CB 0.018 18.800 19.000 -0.363 0.000 0.825 89 A HN 0.437 nan 8.150 nan 0.000 0.447 90 Y N -5.073 114.827 120.300 -0.666 0.000 2.814 90 Y HA 0.606 5.156 4.550 -0.000 0.000 0.348 90 Y C -0.138 175.019 175.900 -1.238 0.000 1.245 90 Y CA -1.309 56.026 58.100 -1.276 0.000 1.086 90 Y CB 0.056 38.104 38.460 -0.686 0.000 1.373 90 Y HN 0.310 nan 8.280 nan 0.000 0.451 91 G N -0.185 107.791 108.800 -1.373 0.000 3.022 91 G HA2 0.486 4.446 3.960 -0.000 0.000 0.284 91 G HA3 0.486 4.446 3.960 -0.000 0.000 0.284 91 G C -0.371 174.271 174.900 -0.430 0.000 1.375 91 G CA -0.466 44.275 45.100 -0.598 0.000 0.902 91 G HN 0.759 nan 8.290 nan 0.000 0.538 92 V N 0.337 120.032 119.914 -0.364 0.000 2.407 92 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 92 V C 1.457 177.080 176.094 -0.785 0.000 1.055 92 V CA 1.492 63.409 62.300 -0.638 0.000 1.049 92 V CB -0.587 30.602 31.823 -1.058 0.000 0.662 92 V HN 0.654 nan 8.190 nan 0.000 0.455 93 H N -1.697 117.187 119.070 -0.311 0.000 2.662 93 H HA 0.194 4.749 4.556 -0.000 0.000 0.268 93 H C -0.218 175.151 175.328 0.069 0.000 1.152 93 H CA -0.154 55.798 56.048 -0.159 0.000 1.072 93 H CB 0.513 30.152 29.762 -0.204 0.000 1.660 93 H HN 0.672 nan 8.280 nan 0.000 0.584 94 W N 0.229 121.533 121.300 0.007 0.000 3.248 94 W HA 0.639 5.298 4.660 -0.000 0.000 0.311 94 W C -1.924 174.639 176.519 0.073 0.000 1.258 94 W CA -0.812 56.558 57.345 0.042 0.000 1.191 94 W CB 1.592 31.083 29.460 0.051 0.000 1.389 94 W HN -0.028 nan 8.180 nan 0.000 0.561 95 E N 0.725 121.074 120.200 0.248 0.000 2.354 95 E HA 0.476 4.826 4.350 -0.000 0.000 0.283 95 E C 0.197 177.008 176.600 0.352 0.000 0.938 95 E CA 0.247 56.743 56.400 0.161 0.000 0.777 95 E CB 1.580 31.272 29.700 -0.013 0.000 1.222 95 E HN 0.997 nan 8.360 nan 0.000 0.423 96 G N 3.935 113.004 108.800 0.450 0.000 2.905 96 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.196 96 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.196 96 G C -0.175 174.960 174.900 0.392 0.000 1.044 96 G CA -0.127 45.184 45.100 0.352 0.000 0.778 96 G HN 0.586 nan 8.290 nan 0.000 0.474 97 D N 1.409 122.080 120.400 0.451 0.000 2.493 97 D HA 0.235 4.875 4.640 -0.000 0.000 0.240 97 D C 1.538 178.086 176.300 0.414 0.000 1.142 97 D CA -0.017 54.145 54.000 0.270 0.000 0.872 97 D CB 0.617 41.400 40.800 -0.029 0.000 1.173 97 D HN 0.063 nan 8.370 nan 0.000 0.467 98 M N 2.059 121.858 119.600 0.332 0.000 2.561 98 M HA 0.021 4.501 4.480 -0.000 0.000 0.238 98 M C 0.211 176.846 176.300 0.559 0.000 1.131 98 M CA 0.395 55.982 55.300 0.478 0.000 1.046 98 M CB -0.524 32.176 32.600 0.167 0.000 1.532 98 M HN 0.287 nan 8.290 nan 0.000 0.497 99 D N 0.745 121.335 120.400 0.316 0.000 2.823 99 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 99 D C -0.782 175.553 176.300 0.058 0.000 1.257 99 D CA -0.020 54.121 54.000 0.235 0.000 0.803 99 D CB 0.832 41.750 40.800 0.198 0.000 1.384 99 D HN 0.068 nan 8.370 nan 0.000 0.541 100 R N 0.555 121.050 120.500 -0.008 0.000 2.707 100 R HA 0.751 5.091 4.340 -0.000 0.000 0.272 100 R C -1.860 174.433 176.300 -0.012 0.000 1.011 100 R CA -0.691 55.261 56.100 -0.246 0.000 0.893 100 R CB 1.859 31.622 30.300 -0.896 0.000 1.233 100 R HN 0.114 nan 8.270 nan 0.000 0.464 101 S N 1.055 116.786 115.700 0.051 0.000 2.543 101 S HA 0.197 4.667 4.470 -0.000 0.000 0.271 101 S C -0.340 174.436 174.600 0.293 0.000 1.148 101 S CA -0.701 57.686 58.200 0.311 0.000 0.914 101 S CB 1.642 64.992 63.200 0.250 0.000 1.096 101 S HN 0.698 nan 8.310 nan 0.000 0.471 102 D N 2.637 123.309 120.400 0.454 0.000 2.158 102 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 102 D C 2.000 178.421 176.300 0.203 0.000 0.995 102 D CA 1.353 55.566 54.000 0.355 0.000 0.846 102 D CB -0.100 40.906 40.800 0.343 0.000 0.941 102 D HN 0.359 nan 8.370 nan 0.000 0.456 103 V N 0.461 120.490 119.914 0.192 0.000 2.343 103 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 103 V C 2.528 178.762 176.094 0.233 0.000 1.051 103 V CA 1.494 63.934 62.300 0.233 0.000 1.036 103 V CB -0.343 31.656 31.823 0.293 0.000 0.654 103 V HN 0.155 nan 8.190 nan 0.000 0.451 104 R N -0.193 120.408 120.500 0.167 0.000 2.090 104 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 104 R C 2.005 178.328 176.300 0.038 0.000 1.110 104 R CA 1.516 57.669 56.100 0.087 0.000 0.973 104 R CB -0.263 30.087 30.300 0.084 0.000 0.869 104 R HN 0.489 nan 8.270 nan 0.000 0.440 105 D N -0.035 120.398 120.400 0.055 0.000 2.149 105 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 105 D C 1.841 178.165 176.300 0.040 0.000 0.990 105 D CA 1.059 55.078 54.000 0.032 0.000 0.839 105 D CB 0.051 40.877 40.800 0.043 0.000 0.948 105 D HN 0.100 nan 8.370 nan 0.000 0.460 106 V N 0.532 120.489 119.914 0.071 0.000 2.346 106 V HA -0.125 3.995 4.120 -0.000 0.000 0.244 106 V C 2.490 178.581 176.094 -0.004 0.000 1.037 106 V CA 2.072 64.412 62.300 0.067 0.000 1.029 106 V CB -0.475 31.429 31.823 0.135 0.000 0.663 106 V HN 0.351 nan 8.190 nan 0.000 0.454 107 T N -3.659 110.844 114.554 -0.085 0.000 3.014 107 T HA 0.362 4.712 4.350 -0.000 0.000 0.250 107 T C 1.581 176.032 174.700 -0.416 0.000 1.060 107 T CA 1.063 62.932 62.100 -0.385 0.000 1.040 107 T CB 0.936 69.287 68.868 -0.860 0.000 0.971 107 T HN 0.920 nan 8.240 nan 0.000 0.497 108 G N 1.219 109.890 108.800 -0.216 0.000 2.195 108 G HA2 0.064 4.024 3.960 -0.000 0.000 0.246 108 G HA3 0.064 4.024 3.960 -0.000 0.000 0.246 108 G C 0.183 175.011 174.900 -0.120 0.000 0.984 108 G CA -0.186 44.830 45.100 -0.140 0.000 0.633 108 G HN 1.313 nan 8.290 nan 0.000 0.525 109 A N -0.342 122.363 122.820 -0.191 0.000 2.386 109 A HA 0.773 5.093 4.320 -0.000 0.000 0.311 109 A C -0.058 177.623 177.584 0.162 0.000 1.068 109 A CA -0.231 51.795 52.037 -0.019 0.000 0.743 109 A CB 0.808 19.764 19.000 -0.073 0.000 1.258 109 A HN 0.405 nan 8.150 nan 0.000 0.429 110 N N 2.411 121.224 118.700 0.190 0.000 2.453 110 N HA 0.311 5.051 4.740 -0.000 0.000 0.253 110 N C -2.381 173.195 175.510 0.111 0.000 1.252 110 N CA -0.705 52.452 53.050 0.177 0.000 0.917 110 N CB 0.548 39.173 38.487 0.229 0.000 1.117 110 N HN 0.495 nan 8.380 nan 0.000 0.442 111 P HA -0.058 nan 4.420 nan 0.000 0.268 111 P C -0.348 176.730 177.300 -0.370 0.000 1.208 111 P CA 0.016 62.926 63.100 -0.317 0.000 0.777 111 P CB 0.766 32.212 31.700 -0.424 0.000 0.875 112 A N 2.955 125.636 122.820 -0.231 0.000 1.929 112 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 112 A C 0.985 178.470 177.584 -0.164 0.000 1.176 112 A CA 1.283 53.258 52.037 -0.103 0.000 0.628 112 A CB -0.476 18.529 19.000 0.008 0.000 0.816 112 A HN 0.443 nan 8.150 nan 0.000 0.444 113 V N -0.157 119.584 119.914 -0.290 0.000 2.448 113 V HA 0.386 4.505 4.120 -0.000 0.000 0.295 113 V C -1.365 174.534 176.094 -0.325 0.000 1.025 113 V CA -0.600 61.557 62.300 -0.237 0.000 0.859 113 V CB 0.971 32.614 31.823 -0.300 0.000 0.988 113 V HN 0.369 nan 8.190 nan 0.000 0.431 114 Y N 2.435 122.689 120.300 -0.077 0.000 2.342 114 Y HA 0.659 5.209 4.550 -0.000 0.000 0.338 114 Y C 0.887 176.620 175.900 -0.277 0.000 0.965 114 Y CA -0.406 57.593 58.100 -0.169 0.000 1.159 114 Y CB 1.842 40.365 38.460 0.105 0.000 1.157 114 Y HN 0.718 nan 8.280 nan 0.000 0.486 115 G N 2.548 111.111 108.800 -0.396 0.000 2.377 115 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 115 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 115 G C -1.515 172.912 174.900 -0.789 0.000 1.150 115 G CA -0.420 44.450 45.100 -0.383 0.000 0.847 115 G HN 0.675 nan 8.290 nan 0.000 0.501 116 W N -0.270 121.026 121.300 -0.008 0.000 3.032 116 W HA 0.601 5.261 4.660 -0.000 0.000 0.341 116 W C -0.372 176.151 176.519 0.005 0.000 1.202 116 W CA -0.740 56.603 57.345 -0.002 0.000 1.132 116 W CB 2.399 31.911 29.460 0.087 0.000 1.465 116 W HN 0.537 nan 8.180 nan 0.000 0.576 117 E N 0.688 121.070 120.200 0.302 0.000 2.263 117 E HA 0.400 4.750 4.350 -0.000 0.000 0.268 117 E C -0.997 175.706 176.600 0.172 0.000 0.884 117 E CA -0.377 56.153 56.400 0.217 0.000 0.766 117 E CB 1.365 31.221 29.700 0.261 0.000 1.196 117 E HN 0.541 nan 8.360 nan 0.000 0.416 118 L N 2.780 123.987 121.223 -0.027 0.000 2.616 118 L HA 0.429 4.769 4.340 -0.000 0.000 0.229 118 L C 1.174 178.110 176.870 0.110 0.000 1.110 118 L CA 0.035 54.720 54.840 -0.258 0.000 0.884 118 L CB 0.331 41.605 42.059 -1.309 0.000 1.115 118 L HN 0.694 nan 8.230 nan 0.000 0.481 119 G N 0.001 109.056 108.800 0.425 0.000 2.178 119 G HA2 0.279 4.239 3.960 -0.000 0.000 0.244 119 G HA3 0.279 4.239 3.960 -0.000 0.000 0.244 119 G C 1.093 176.438 174.900 0.742 0.000 1.213 119 G CA 0.619 46.123 45.100 0.674 0.000 0.912 119 G HN 0.445 nan 8.290 nan 0.000 0.474 120 G N 1.714 110.969 108.800 0.758 0.000 2.254 120 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.225 120 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.225 120 G C 1.283 176.301 174.900 0.197 0.000 1.003 120 G CA 0.669 46.006 45.100 0.394 0.000 0.622 120 G HN 1.202 nan 8.290 nan 0.000 0.507 121 L N 2.015 123.384 121.223 0.243 0.000 2.079 121 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 121 L C 2.799 179.623 176.870 -0.077 0.000 1.081 121 L CA 3.071 57.781 54.840 -0.218 0.000 0.752 121 L CB -0.283 41.380 42.059 -0.660 0.000 0.896 121 L HN 0.575 nan 8.230 nan 0.000 0.433 122 E N -0.364 119.860 120.200 0.039 0.000 2.347 122 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 122 E C 1.693 178.160 176.600 -0.222 0.000 1.008 122 E CA 1.132 57.468 56.400 -0.107 0.000 0.852 122 E CB -0.499 28.872 29.700 -0.548 0.000 0.783 122 E HN 0.621 nan 8.360 nan 0.000 0.505 123 L N 0.154 121.195 121.223 -0.304 0.000 2.628 123 L HA 0.309 4.649 4.340 -0.000 0.000 0.229 123 L C 1.208 177.935 176.870 -0.237 0.000 1.137 123 L CA 0.209 54.820 54.840 -0.382 0.000 0.909 123 L CB -0.011 41.537 42.059 -0.851 0.000 1.137 123 L HN 0.282 nan 8.230 nan 0.000 0.470 124 G N 0.005 108.745 108.800 -0.101 0.000 2.153 124 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 124 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 124 G C 0.149 175.155 174.900 0.178 0.000 0.994 124 G CA 0.015 45.139 45.100 0.039 0.000 0.698 124 G HN 0.558 nan 8.290 nan 0.000 0.521 125 H N -0.086 119.064 119.070 0.134 0.000 2.790 125 H HA 0.310 4.866 4.556 -0.000 0.000 0.358 125 H C 2.056 177.581 175.328 0.329 0.000 1.103 125 H CA 0.375 56.540 56.048 0.194 0.000 1.426 125 H CB 0.883 30.761 29.762 0.194 0.000 1.424 125 H HN 0.321 nan 8.280 nan 0.000 0.599 126 T N -0.327 114.437 114.554 0.349 0.000 3.067 126 T HA 0.262 4.612 4.350 -0.000 0.000 0.261 126 T C 0.708 175.540 174.700 0.219 0.000 1.110 126 T CA 0.271 62.549 62.100 0.297 0.000 1.113 126 T CB 0.338 69.291 68.868 0.142 0.000 0.917 126 T HN 0.581 nan 8.240 nan 0.000 0.499 127 A N 1.849 124.709 122.820 0.068 0.000 2.515 127 A HA 0.681 5.001 4.320 -0.000 0.000 0.296 127 A C -0.225 177.170 177.584 -0.314 0.000 1.094 127 A CA -1.019 50.820 52.037 -0.330 0.000 0.718 127 A CB 1.217 20.134 19.000 -0.139 0.000 1.307 127 A HN 0.387 nan 8.150 nan 0.000 0.408 128 N N 0.010 118.358 118.700 -0.586 0.000 2.374 128 N HA 0.192 4.932 4.740 -0.000 0.000 0.284 128 N C 1.053 176.667 175.510 0.172 0.000 1.280 128 N CA 0.099 53.097 53.050 -0.086 0.000 0.963 128 N CB -0.109 38.339 38.487 -0.065 0.000 1.141 128 N HN 1.024 nan 8.380 nan 0.000 0.565 129 L N -3.974 117.450 121.223 0.336 0.000 2.362 129 L HA 0.192 4.532 4.340 -0.000 0.000 0.219 129 L C -0.048 176.956 176.870 0.223 0.000 1.134 129 L CA 1.422 56.491 54.840 0.381 0.000 0.807 129 L CB -0.265 42.072 42.059 0.464 0.000 0.927 129 L HN 0.262 nan 8.230 nan 0.000 0.447 130 D N 0.862 121.358 120.400 0.161 0.000 2.388 130 D HA 0.307 4.946 4.640 -0.000 0.000 0.221 130 D C 1.306 177.629 176.300 0.038 0.000 1.133 130 D CA 0.739 54.793 54.000 0.090 0.000 0.831 130 D CB 0.965 41.836 40.800 0.118 0.000 0.962 130 D HN 0.422 nan 8.370 nan 0.000 0.502 131 A N -0.200 122.645 122.820 0.041 0.000 2.887 131 A HA -0.204 4.116 4.320 -0.000 0.000 0.257 131 A C 0.443 178.042 177.584 0.026 0.000 1.372 131 A CA 0.344 52.385 52.037 0.008 0.000 0.879 131 A CB -2.187 16.805 19.000 -0.012 0.000 1.082 131 A HN 0.167 nan 8.150 nan 0.000 0.703 132 V N 2.169 122.105 119.914 0.037 0.000 2.408 132 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 132 V C 1.052 177.076 176.094 -0.116 0.000 1.047 132 V CA -0.169 62.191 62.300 0.100 0.000 0.937 132 V CB 1.121 33.084 31.823 0.234 0.000 0.999 132 V HN 0.637 nan 8.190 nan 0.000 0.472 133 N N 3.455 122.145 118.700 -0.018 0.000 2.447 133 N HA 0.022 4.762 4.740 -0.000 0.000 0.263 133 N C 0.642 176.107 175.510 -0.076 0.000 1.226 133 N CA 0.058 53.056 53.050 -0.087 0.000 0.906 133 N CB 0.564 39.034 38.487 -0.029 0.000 1.060 133 N HN 0.478 nan 8.380 nan 0.000 0.468 134 F N 2.393 122.404 119.950 0.103 0.000 2.234 134 F HA -0.043 4.485 4.527 0.000 0.000 0.299 134 F C 2.250 178.089 175.800 0.065 0.000 1.087 134 F CA 0.808 58.901 58.000 0.157 0.000 1.340 134 F CB -0.093 39.033 39.000 0.210 0.000 1.031 134 F HN 0.605 nan 8.300 nan 0.000 0.500 135 E N 0.238 120.518 120.200 0.134 0.000 2.072 135 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 135 E C 2.099 178.592 176.600 -0.180 0.000 0.985 135 E CA 1.051 57.431 56.400 -0.034 0.000 0.801 135 E CB -0.170 29.497 29.700 -0.056 0.000 0.750 135 E HN 0.432 nan 8.360 nan 0.000 0.452 136 K N 0.514 120.743 120.400 -0.285 0.000 2.097 136 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 136 K C 2.201 178.394 176.600 -0.679 0.000 1.049 136 K CA 1.002 56.867 56.287 -0.704 0.000 0.933 136 K CB -0.149 31.774 32.500 -0.962 0.000 0.717 136 K HN 0.121 nan 8.250 nan 0.000 0.442 137 M N 1.245 120.707 119.600 -0.229 0.000 2.117 137 M HA -0.270 4.210 4.480 -0.000 0.000 0.262 137 M C 1.985 178.127 176.300 -0.263 0.000 1.065 137 M CA 1.731 56.929 55.300 -0.170 0.000 1.114 137 M CB 0.034 32.686 32.600 0.085 0.000 1.361 137 M HN 0.132 nan 8.290 nan 0.000 0.408 138 Q N -1.370 118.319 119.800 -0.186 0.000 2.124 138 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 138 Q C 1.920 177.764 176.000 -0.261 0.000 0.977 138 Q CA 1.992 57.610 55.803 -0.308 0.000 0.850 138 Q CB -0.419 28.081 28.738 -0.396 0.000 0.901 138 Q HN 0.696 nan 8.270 nan 0.000 0.429 139 H N -0.451 118.405 119.070 -0.356 0.000 2.321 139 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 139 H C 1.466 176.655 175.328 -0.232 0.000 1.087 139 H CA 1.869 57.715 56.048 -0.337 0.000 1.319 139 H CB -0.018 29.454 29.762 -0.484 0.000 1.379 139 H HN 0.290 nan 8.280 nan 0.000 0.501 140 W N 0.530 121.718 121.300 -0.187 0.000 2.388 140 W HA -0.068 4.591 4.660 -0.000 0.000 0.294 140 W C 2.377 178.691 176.519 -0.342 0.000 1.212 140 W CA 0.747 57.951 57.345 -0.236 0.000 1.271 140 W CB -0.769 28.559 29.460 -0.220 0.000 1.126 140 W HN 0.330 nan 8.180 nan 0.000 0.535 141 I N 0.558 120.992 120.570 -0.227 0.000 2.179 141 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 141 I C 2.341 178.401 176.117 -0.096 0.000 1.088 141 I CA 1.544 62.737 61.300 -0.178 0.000 1.357 141 I CB -0.478 37.395 38.000 -0.211 0.000 1.051 141 I HN -0.123 nan 8.210 nan 0.000 0.409 142 K N 0.736 121.047 120.400 -0.148 0.000 2.097 142 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 142 K C 2.250 178.793 176.600 -0.095 0.000 1.049 142 K CA 1.405 57.634 56.287 -0.096 0.000 0.933 142 K CB -0.251 32.150 32.500 -0.165 0.000 0.717 142 K HN 0.311 nan 8.250 nan 0.000 0.442 143 A N 1.293 123.995 122.820 -0.197 0.000 1.877 143 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 143 A C 2.440 179.986 177.584 -0.063 0.000 1.186 143 A CA 1.952 53.897 52.037 -0.153 0.000 0.620 143 A CB -1.247 17.654 19.000 -0.164 0.000 0.822 143 A HN 0.418 nan 8.150 nan 0.000 0.443 144 G N -1.751 106.973 108.800 -0.128 0.000 2.421 144 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 144 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 144 G C 1.572 176.550 174.900 0.130 0.000 1.171 144 G CA 1.290 46.291 45.100 -0.166 0.000 0.775 144 G HN 0.559 nan 8.290 nan 0.000 0.543 145 Y N 2.812 123.103 120.300 -0.015 0.000 2.181 145 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 145 Y C 3.063 178.960 175.900 -0.006 0.000 1.146 145 Y CA 1.499 59.602 58.100 0.006 0.000 1.164 145 Y CB -0.564 37.841 38.460 -0.092 0.000 0.982 145 Y HN 0.315 nan 8.280 nan 0.000 0.515 146 S N 0.120 115.742 115.700 -0.131 0.000 2.419 146 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 146 S C 1.855 176.384 174.600 -0.119 0.000 1.016 146 S CA 1.206 59.278 58.200 -0.215 0.000 0.974 146 S CB -0.505 62.621 63.200 -0.124 0.000 0.786 146 S HN 0.593 nan 8.310 nan 0.000 0.492 147 R N 0.591 121.087 120.500 -0.006 0.000 2.310 147 R HA 0.268 4.608 4.340 -0.000 0.000 0.202 147 R C 1.511 177.875 176.300 0.107 0.000 0.933 147 R CA 0.441 56.579 56.100 0.063 0.000 1.054 147 R CB -0.104 30.271 30.300 0.126 0.000 0.985 147 R HN 0.624 nan 8.270 nan 0.000 0.489 148 G N 0.300 109.173 108.800 0.122 0.000 2.159 148 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 148 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 148 G C 0.416 175.536 174.900 0.366 0.000 0.986 148 G CA -0.279 44.973 45.100 0.252 0.000 0.651 148 G HN 0.528 nan 8.290 nan 0.000 0.523 149 G N -0.943 108.094 108.800 0.395 0.000 2.634 149 G HA2 0.584 4.544 3.960 -0.000 0.000 0.255 149 G HA3 0.584 4.544 3.960 -0.000 0.000 0.255 149 G C 0.148 175.363 174.900 0.525 0.000 1.205 149 G CA 0.257 45.629 45.100 0.453 0.000 0.884 149 G HN 0.966 nan 8.290 nan 0.000 0.549 150 V N 1.376 121.521 119.914 0.386 0.000 2.532 150 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 150 V C -0.172 176.114 176.094 0.320 0.000 1.041 150 V CA -0.737 61.755 62.300 0.321 0.000 0.926 150 V CB 1.541 33.417 31.823 0.089 0.000 0.992 150 V HN 0.431 nan 8.190 nan 0.000 0.457 151 I N 3.238 123.976 120.570 0.280 0.000 2.378 151 I HA 0.479 4.648 4.170 -0.000 0.000 0.291 151 I C 0.114 176.355 176.117 0.206 0.000 0.992 151 I CA 0.024 61.497 61.300 0.289 0.000 1.154 151 I CB 1.422 39.567 38.000 0.243 0.000 1.315 151 I HN 0.652 nan 8.210 nan 0.000 0.448 152 T N 7.317 121.993 114.554 0.204 0.000 2.876 152 T HA 0.783 5.133 4.350 -0.000 0.000 0.289 152 T C -0.811 174.008 174.700 0.199 0.000 1.014 152 T CA -0.384 61.814 62.100 0.163 0.000 0.986 152 T CB 1.127 70.052 68.868 0.096 0.000 1.021 152 T HN 0.350 nan 8.240 nan 0.000 0.458 153 I N 3.953 124.626 120.570 0.172 0.000 2.499 153 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 153 I C 0.270 176.375 176.117 -0.020 0.000 1.048 153 I CA -0.845 60.534 61.300 0.132 0.000 1.062 153 I CB 2.282 40.371 38.000 0.148 0.000 1.238 153 I HN 0.718 nan 8.210 nan 0.000 0.426 154 S N 4.518 120.206 115.700 -0.020 0.000 2.718 154 S HA 0.624 5.094 4.470 -0.000 0.000 0.300 154 S C -1.339 173.234 174.600 -0.044 0.000 1.117 154 S CA -0.602 57.517 58.200 -0.135 0.000 1.002 154 S CB 2.455 65.592 63.200 -0.104 0.000 1.092 154 S HN 0.654 nan 8.310 nan 0.000 0.542 155 W N 1.956 123.035 121.300 -0.368 0.000 2.527 155 W HA 0.316 4.975 4.660 -0.001 0.000 0.293 155 W C -1.609 174.714 176.519 -0.327 0.000 1.036 155 W CA -1.098 56.057 57.345 -0.317 0.000 1.233 155 W CB -0.081 29.055 29.460 -0.540 0.000 1.116 155 W HN 0.900 nan 8.180 nan 0.000 0.335 156 H N 2.702 121.901 119.070 0.216 0.000 3.216 156 H HA 0.247 4.803 4.556 -0.000 0.000 0.263 156 H C 0.572 175.956 175.328 0.092 0.000 1.601 156 H CA 0.243 56.326 56.048 0.059 0.000 1.509 156 H CB 0.053 29.815 29.762 0.000 0.000 1.759 156 H HN -0.107 nan 8.280 nan 0.000 0.533 157 V N 3.840 123.759 119.914 0.009 0.000 2.585 157 V HA -0.065 4.054 4.120 -0.000 0.000 0.296 157 V C 0.735 177.142 176.094 0.523 0.000 1.035 157 V CA 0.014 62.361 62.300 0.080 0.000 1.084 157 V CB -0.367 31.351 31.823 -0.174 0.000 0.953 157 V HN 0.499 nan 8.190 nan 0.000 0.483 158 F N 3.237 123.411 119.950 0.373 0.000 2.545 158 F HA 0.086 4.612 4.527 -0.000 0.000 0.348 158 F C 1.217 177.281 175.800 0.441 0.000 1.163 158 F CA 0.169 58.413 58.000 0.407 0.000 1.331 158 F CB 0.254 39.386 39.000 0.219 0.000 1.138 158 F HN 0.491 nan 8.300 nan 0.000 0.602 159 N N 4.652 123.585 118.700 0.388 0.000 2.431 159 N HA 0.044 4.784 4.740 -0.000 0.000 0.265 159 N C -1.726 173.713 175.510 -0.118 0.000 1.184 159 N CA -1.313 51.580 53.050 -0.262 0.000 0.943 159 N CB 1.080 39.420 38.487 -0.245 0.000 1.080 159 N HN 0.215 nan 8.380 nan 0.000 0.477 160 P HA -0.031 nan 4.420 nan 0.000 0.231 160 P C 1.240 178.461 177.300 -0.131 0.000 1.168 160 P CA 0.418 63.469 63.100 -0.081 0.000 0.779 160 P CB 0.647 32.230 31.700 -0.196 0.000 0.844 161 V N 0.970 120.757 119.914 -0.211 0.000 2.379 161 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 161 V C 2.696 178.751 176.094 -0.065 0.000 1.035 161 V CA 2.444 64.659 62.300 -0.142 0.000 1.035 161 V CB -1.094 30.632 31.823 -0.161 0.000 0.673 161 V HN 0.295 nan 8.190 nan 0.000 0.457 162 S N -0.824 114.845 115.700 -0.052 0.000 2.497 162 S HA 0.304 4.774 4.470 -0.000 0.000 0.218 162 S C 1.716 176.351 174.600 0.059 0.000 1.023 162 S CA 0.899 59.105 58.200 0.010 0.000 0.913 162 S CB 0.926 64.139 63.200 0.022 0.000 0.800 162 S HN 1.112 nan 8.310 nan 0.000 0.505 163 G N 0.897 109.747 108.800 0.085 0.000 2.179 163 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.260 163 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.260 163 G C 0.579 175.640 174.900 0.268 0.000 0.977 163 G CA 0.076 45.271 45.100 0.158 0.000 0.641 163 G HN 1.083 nan 8.290 nan 0.000 0.533 164 G N 0.312 109.255 108.800 0.238 0.000 2.683 164 G HA2 0.486 4.446 3.960 -0.000 0.000 0.260 164 G HA3 0.486 4.446 3.960 -0.000 0.000 0.260 164 G C 0.550 175.705 174.900 0.424 0.000 1.238 164 G CA 0.478 45.758 45.100 0.300 0.000 0.934 164 G HN 1.069 nan 8.290 nan 0.000 0.534 165 N N -1.905 116.997 118.700 0.336 0.000 2.431 165 N HA 0.147 4.887 4.740 -0.000 0.000 0.289 165 N C 1.292 176.960 175.510 0.263 0.000 1.277 165 N CA 0.026 53.111 53.050 0.057 0.000 0.972 165 N CB 0.100 38.629 38.487 0.071 0.000 1.143 165 N HN 0.200 nan 8.380 nan 0.000 0.578 166 S N -1.689 114.077 115.700 0.109 0.000 2.442 166 S HA -0.039 4.431 4.470 -0.000 0.000 0.236 166 S C 0.822 175.423 174.600 0.002 0.000 1.007 166 S CA 0.571 58.733 58.200 -0.062 0.000 0.965 166 S CB -0.400 62.389 63.200 -0.685 0.000 0.773 166 S HN 0.528 nan 8.310 nan 0.000 0.504 167 W N 1.672 123.120 121.300 0.246 0.000 3.256 167 W HA 0.238 4.898 4.660 0.000 0.000 0.269 167 W C 0.377 176.970 176.519 0.124 0.000 1.310 167 W CA -0.554 56.910 57.345 0.197 0.000 1.673 167 W CB -0.187 29.369 29.460 0.159 0.000 1.115 167 W HN 0.204 nan 8.180 nan 0.000 0.686 168 D N 1.554 122.170 120.400 0.360 0.000 2.336 168 D HA 0.046 4.686 4.640 -0.000 0.000 0.249 168 D C 0.623 177.028 176.300 0.175 0.000 1.213 168 D CA 0.388 54.523 54.000 0.225 0.000 0.870 168 D CB 0.998 41.925 40.800 0.211 0.000 1.076 168 D HN 0.012 nan 8.370 nan 0.000 0.483 169 K N 1.678 122.087 120.400 0.014 0.000 2.505 169 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 169 K C 0.433 176.965 176.600 -0.112 0.000 1.025 169 K CA 0.002 56.153 56.287 -0.226 0.000 1.086 169 K CB 0.196 32.300 32.500 -0.660 0.000 0.840 169 K HN 0.328 nan 8.250 nan 0.000 0.514 170 T N 4.058 118.614 114.554 0.004 0.000 2.822 170 T HA 0.017 4.366 4.350 -0.000 0.000 0.288 170 T C -2.399 172.335 174.700 0.057 0.000 0.991 170 T CA -0.850 61.263 62.100 0.021 0.000 1.176 170 T CB 0.239 69.106 68.868 -0.002 0.000 0.951 170 T HN -0.021 nan 8.240 nan 0.000 0.526 171 P HA 0.282 nan 4.420 nan 0.000 0.266 171 P C -0.078 177.313 177.300 0.153 0.000 1.195 171 P CA -0.029 63.208 63.100 0.228 0.000 0.768 171 P CB 0.676 32.527 31.700 0.252 0.000 0.838 172 A N 1.991 124.884 122.820 0.122 0.000 2.377 172 A HA 0.068 4.388 4.320 -0.000 0.000 0.174 172 A C 1.559 179.069 177.584 -0.124 0.000 1.663 172 A CA 0.207 52.125 52.037 -0.198 0.000 1.219 172 A CB -0.578 18.057 19.000 -0.608 0.000 1.499 172 A HN 0.286 nan 8.150 nan 0.000 0.481 173 V N 2.499 122.538 119.914 0.207 0.000 2.287 173 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 173 V C 2.647 178.750 176.094 0.015 0.000 1.053 173 V CA 2.369 64.770 62.300 0.168 0.000 1.027 173 V CB -1.177 30.790 31.823 0.241 0.000 0.646 173 V HN 0.863 nan 8.190 nan 0.000 0.447 174 H N 0.250 119.324 119.070 0.008 0.000 2.426 174 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 174 H C 1.880 177.168 175.328 -0.067 0.000 1.107 174 H CA 1.778 57.806 56.048 -0.034 0.000 1.298 174 H CB -0.414 29.338 29.762 -0.018 0.000 1.377 174 H HN 0.460 nan 8.280 nan 0.000 0.519 175 E N 0.760 120.577 120.200 -0.638 0.000 2.152 175 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 175 E C 2.566 179.008 176.600 -0.264 0.000 0.983 175 E CA 0.427 56.558 56.400 -0.447 0.000 0.818 175 E CB 0.164 29.564 29.700 -0.499 0.000 0.758 175 E HN 0.521 nan 8.360 nan 0.000 0.467 176 L N 1.064 122.148 121.223 -0.233 0.000 2.307 176 L HA 0.141 4.480 4.340 -0.000 0.000 0.211 176 L C 1.633 178.426 176.870 -0.129 0.000 1.099 176 L CA -0.068 54.661 54.840 -0.184 0.000 0.816 176 L CB -0.160 41.802 42.059 -0.162 0.000 0.952 176 L HN 0.073 nan 8.230 nan 0.000 0.455 177 I N -2.172 118.289 120.570 -0.181 0.000 3.004 177 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 177 I C -2.149 173.656 176.117 -0.521 0.000 1.144 177 I CA -2.131 59.007 61.300 -0.270 0.000 1.353 177 I CB -0.445 37.433 38.000 -0.203 0.000 1.417 177 I HN -0.246 nan 8.210 nan 0.000 0.602 178 P HA 0.061 nan 4.420 nan 0.000 0.262 178 P C 0.710 177.681 177.300 -0.549 0.000 1.182 178 P CA 1.356 63.783 63.100 -1.121 0.000 0.761 178 P CB 0.593 31.893 31.700 -0.668 0.000 0.795 179 G N 1.915 110.434 108.800 -0.469 0.000 2.241 179 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 179 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 179 G C 0.631 175.429 174.900 -0.170 0.000 0.998 179 G CA -0.152 44.808 45.100 -0.233 0.000 0.621 179 G HN 0.886 nan 8.290 nan 0.000 0.519 180 G N -0.312 108.370 108.800 -0.198 0.000 2.539 180 G HA2 0.637 4.597 3.960 -0.000 0.000 0.258 180 G HA3 0.637 4.597 3.960 -0.000 0.000 0.258 180 G C 1.235 176.071 174.900 -0.108 0.000 1.202 180 G CA 0.740 45.759 45.100 -0.136 0.000 0.851 180 G HN 1.295 nan 8.290 nan 0.000 0.556 181 A N 1.119 123.878 122.820 -0.101 0.000 2.070 181 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 181 A C 2.026 179.550 177.584 -0.101 0.000 1.159 181 A CA 0.910 52.895 52.037 -0.086 0.000 0.656 181 A CB -0.072 18.883 19.000 -0.075 0.000 0.800 181 A HN 0.598 nan 8.150 nan 0.000 0.453 182 R N -1.767 118.650 120.500 -0.139 0.000 2.633 182 R HA 0.153 4.493 4.340 -0.000 0.000 0.348 182 R C 1.047 177.239 176.300 -0.180 0.000 1.100 182 R CA 0.013 56.011 56.100 -0.169 0.000 1.068 182 R CB -0.163 30.004 30.300 -0.221 0.000 1.351 182 R HN 0.633 nan 8.270 nan 0.000 0.575 183 H N 1.385 120.306 119.070 -0.249 0.000 2.421 183 H HA -0.003 4.552 4.556 -0.001 0.000 0.298 183 H C 1.909 177.070 175.328 -0.279 0.000 1.087 183 H CA 1.857 57.720 56.048 -0.309 0.000 1.330 183 H CB 0.273 29.846 29.762 -0.315 0.000 1.388 183 H HN 0.295 nan 8.280 nan 0.000 0.526 184 A N -0.842 121.831 122.820 -0.245 0.000 1.972 184 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 184 A C 2.464 179.885 177.584 -0.271 0.000 1.169 184 A CA 1.922 53.811 52.037 -0.247 0.000 0.635 184 A CB -0.883 18.043 19.000 -0.123 0.000 0.810 184 A HN 0.542 nan 8.150 nan 0.000 0.446 185 T N 0.052 114.425 114.554 -0.302 0.000 2.777 185 T HA -0.118 4.231 4.350 -0.000 0.000 0.266 185 T C 1.810 176.166 174.700 -0.573 0.000 1.040 185 T CA 1.427 63.276 62.100 -0.419 0.000 1.141 185 T CB -0.331 68.248 68.868 -0.482 0.000 0.868 185 T HN 0.319 nan 8.240 nan 0.000 0.444 186 L N 1.335 122.264 121.223 -0.490 0.000 2.046 186 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 186 L C 2.177 178.900 176.870 -0.244 0.000 1.077 186 L CA 1.795 56.426 54.840 -0.347 0.000 0.747 186 L CB -0.519 41.366 42.059 -0.289 0.000 0.896 186 L HN 0.094 nan 8.230 nan 0.000 0.432 187 K N -0.675 119.484 120.400 -0.402 0.000 2.057 187 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 187 K C 2.081 178.650 176.600 -0.052 0.000 1.049 187 K CA 1.367 57.418 56.287 -0.394 0.000 0.931 187 K CB -0.405 31.867 32.500 -0.381 0.000 0.714 187 K HN 0.484 nan 8.250 nan 0.000 0.440 188 A N 0.817 123.621 122.820 -0.026 0.000 1.902 188 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 188 A C 1.902 179.659 177.584 0.288 0.000 1.181 188 A CA 1.320 53.426 52.037 0.115 0.000 0.623 188 A CB -0.683 18.363 19.000 0.076 0.000 0.818 188 A HN 0.222 nan 8.150 nan 0.000 0.443 189 Y N 0.042 120.386 120.300 0.074 0.000 2.145 189 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 189 Y C 2.263 178.338 175.900 0.291 0.000 1.145 189 Y CA 0.842 59.026 58.100 0.139 0.000 1.148 189 Y CB -0.956 37.521 38.460 0.029 0.000 0.981 189 Y HN 0.196 nan 8.280 nan 0.000 0.507 190 L N -0.534 120.941 121.223 0.419 0.000 2.141 190 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 190 L C 1.921 179.092 176.870 0.503 0.000 1.094 190 L CA 1.147 56.297 54.840 0.518 0.000 0.763 190 L CB -0.530 41.799 42.059 0.451 0.000 0.908 190 L HN 0.081 nan 8.230 nan 0.000 0.437 191 D N -0.213 120.434 120.400 0.412 0.000 2.182 191 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 191 D C 2.275 178.705 176.300 0.217 0.000 0.986 191 D CA 1.954 56.130 54.000 0.293 0.000 0.847 191 D CB -0.174 40.767 40.800 0.235 0.000 0.942 191 D HN 0.412 nan 8.370 nan 0.000 0.467 192 T N -1.608 113.105 114.554 0.264 0.000 2.867 192 T HA -0.169 4.180 4.350 -0.000 0.000 0.268 192 T C 1.905 176.694 174.700 0.148 0.000 1.057 192 T CA 0.486 62.689 62.100 0.172 0.000 1.136 192 T CB -0.522 68.432 68.868 0.144 0.000 0.874 192 T HN 0.061 nan 8.240 nan 0.000 0.466 193 F N 2.231 122.213 119.950 0.053 0.000 2.206 193 F HA 0.167 4.694 4.527 -0.000 0.000 0.298 193 F C 2.165 177.951 175.800 -0.023 0.000 1.090 193 F CA -0.026 57.908 58.000 -0.111 0.000 1.323 193 F CB -0.668 38.225 39.000 -0.178 0.000 1.028 193 F HN 0.013 nan 8.300 nan 0.000 0.492 194 V N 0.853 120.687 119.914 -0.133 0.000 2.324 194 V HA -0.340 3.779 4.120 -0.000 0.000 0.250 194 V C 2.793 178.767 176.094 -0.200 0.000 1.060 194 V CA 2.005 64.152 62.300 -0.255 0.000 1.042 194 V CB -1.716 30.048 31.823 -0.097 0.000 0.650 194 V HN 0.467 nan 8.190 nan 0.000 0.450 195 A N -0.848 121.925 122.820 -0.078 0.000 1.929 195 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 195 A C 2.099 179.638 177.584 -0.075 0.000 1.176 195 A CA 1.693 53.695 52.037 -0.059 0.000 0.628 195 A CB -0.661 18.333 19.000 -0.011 0.000 0.816 195 A HN 0.529 nan 8.150 nan 0.000 0.444 196 F N 1.438 121.259 119.950 -0.215 0.000 2.134 196 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 196 F C 1.989 177.642 175.800 -0.244 0.000 1.097 196 F CA 2.071 59.940 58.000 -0.218 0.000 1.264 196 F CB -0.264 38.612 39.000 -0.206 0.000 1.001 196 F HN 0.340 nan 8.300 nan 0.000 0.479 197 N N 0.292 118.833 118.700 -0.265 0.000 2.188 197 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 197 N C 1.741 177.159 175.510 -0.152 0.000 1.018 197 N CA 1.421 54.278 53.050 -0.322 0.000 0.858 197 N CB -0.274 37.844 38.487 -0.616 0.000 0.989 197 N HN 0.196 nan 8.380 nan 0.000 0.426 198 E N -0.259 119.861 120.200 -0.134 0.000 2.118 198 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 198 E C 1.817 178.296 176.600 -0.203 0.000 0.992 198 E CA 1.082 57.429 56.400 -0.089 0.000 0.804 198 E CB -0.845 28.802 29.700 -0.090 0.000 0.741 198 E HN 0.527 nan 8.360 nan 0.000 0.458 199 G N 0.375 109.017 108.800 -0.264 0.000 2.509 199 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 199 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 199 G C 1.521 176.215 174.900 -0.343 0.000 1.124 199 G CA 0.201 45.116 45.100 -0.308 0.000 0.776 199 G HN 0.215 nan 8.290 nan 0.000 0.547 200 L N 0.233 121.243 121.223 -0.355 0.000 2.509 200 L HA 0.310 4.649 4.340 -0.000 0.000 0.222 200 L C 1.705 178.398 176.870 -0.294 0.000 1.123 200 L CA -0.229 54.425 54.840 -0.310 0.000 0.856 200 L CB -0.080 41.822 42.059 -0.261 0.000 0.985 200 L HN 0.190 nan 8.230 nan 0.000 0.456 201 A N 0.033 122.613 122.820 -0.401 0.000 2.354 201 A HA 0.323 4.643 4.320 -0.000 0.000 0.269 201 A C -0.614 176.764 177.584 -0.343 0.000 1.109 201 A CA -0.374 51.309 52.037 -0.590 0.000 0.800 201 A CB 0.242 18.635 19.000 -1.010 0.000 1.045 201 A HN 0.038 nan 8.150 nan 0.000 0.489 202 D N 0.943 121.192 120.400 -0.252 0.000 2.185 202 D HA 0.484 5.123 4.640 -0.000 0.000 0.247 202 D C -0.712 175.535 176.300 -0.088 0.000 1.027 202 D CA -0.050 53.873 54.000 -0.127 0.000 0.861 202 D CB 1.900 42.668 40.800 -0.054 0.000 1.202 202 D HN 0.166 nan 8.370 nan 0.000 0.453 203 V N 2.470 122.342 119.914 -0.071 0.000 2.398 203 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 203 V C 0.196 176.301 176.094 0.019 0.000 1.026 203 V CA -0.890 61.384 62.300 -0.044 0.000 0.868 203 V CB 1.552 33.327 31.823 -0.080 0.000 0.982 203 V HN 0.531 nan 8.190 nan 0.000 0.443 204 D N 4.513 124.965 120.400 0.086 0.000 2.447 204 D HA 0.383 5.023 4.640 -0.000 0.000 0.265 204 D C 1.207 177.524 176.300 0.028 0.000 1.250 204 D CA 0.002 54.048 54.000 0.078 0.000 1.046 204 D CB 1.039 41.933 40.800 0.157 0.000 1.095 204 D HN 0.457 nan 8.370 nan 0.000 0.555 205 A N -0.988 121.843 122.820 0.018 0.000 2.067 205 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 205 A C 1.928 179.514 177.584 0.004 0.000 1.158 205 A CA 1.152 53.191 52.037 0.003 0.000 0.661 205 A CB -0.698 18.301 19.000 -0.001 0.000 0.801 205 A HN 0.600 nan 8.150 nan 0.000 0.452 206 Q N -1.850 117.959 119.800 0.015 0.000 2.392 206 Q HA 0.261 4.601 4.340 -0.000 0.000 0.203 206 Q C 1.106 177.104 176.000 -0.004 0.000 0.917 206 Q CA 0.373 56.181 55.803 0.008 0.000 0.939 206 Q CB 0.274 29.023 28.738 0.018 0.000 1.063 206 Q HN 0.834 nan 8.270 nan 0.000 0.516 207 G N 1.275 110.069 108.800 -0.009 0.000 2.157 207 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.239 207 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.239 207 G C -0.324 174.540 174.900 -0.060 0.000 0.982 207 G CA -0.132 44.949 45.100 -0.032 0.000 0.650 207 G HN 0.376 nan 8.290 nan 0.000 0.527 208 N N 0.758 119.421 118.700 -0.063 0.000 2.513 208 N HA 0.466 5.206 4.740 -0.000 0.000 0.268 208 N C 0.093 175.390 175.510 -0.354 0.000 1.180 208 N CA 0.208 53.149 53.050 -0.181 0.000 0.948 208 N CB 0.649 39.036 38.487 -0.166 0.000 1.083 208 N HN 0.305 nan 8.380 nan 0.000 0.455 209 K N 1.924 122.083 120.400 -0.402 0.000 2.159 209 K HA 0.328 4.648 4.320 -0.000 0.000 0.266 209 K C -0.904 175.357 176.600 -0.565 0.000 0.975 209 K CA -0.623 55.424 56.287 -0.399 0.000 0.865 209 K CB 0.997 33.354 32.500 -0.238 0.000 1.087 209 K HN 0.516 nan 8.250 nan 0.000 0.446 210 H N 2.483 121.430 119.070 -0.206 0.000 2.609 210 H HA 0.258 4.815 4.556 0.000 0.000 0.344 210 H C -1.043 174.147 175.328 -0.231 0.000 1.040 210 H CA -0.536 55.455 56.048 -0.095 0.000 1.216 210 H CB 1.024 30.759 29.762 -0.044 0.000 1.529 210 H HN 0.527 nan 8.280 nan 0.000 0.519 211 Y N 1.536 121.826 120.300 -0.017 0.000 2.524 211 Y HA 0.294 4.844 4.550 -0.001 0.000 0.344 211 Y C -2.102 173.615 175.900 -0.304 0.000 1.012 211 Y CA -2.498 55.516 58.100 -0.144 0.000 1.068 211 Y CB 1.628 39.983 38.460 -0.174 0.000 1.249 211 Y HN 0.440 nan 8.280 nan 0.000 0.468 212 P HA 0.153 nan 4.420 nan 0.000 0.271 212 P C -2.623 174.386 177.300 -0.485 0.000 1.220 212 P CA -1.248 61.238 63.100 -1.024 0.000 0.768 212 P CB 0.282 31.493 31.700 -0.815 0.000 0.848 213 P HA 0.145 nan 4.420 nan 0.000 0.267 213 P C -0.412 176.860 177.300 -0.046 0.000 1.200 213 P CA 0.598 63.635 63.100 -0.105 0.000 0.772 213 P CB 0.411 32.170 31.700 0.099 0.000 0.855 214 I N 2.826 123.401 120.570 0.009 0.000 2.499 214 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 214 I C 0.043 176.219 176.117 0.097 0.000 1.048 214 I CA -0.728 60.621 61.300 0.081 0.000 1.062 214 I CB 1.772 39.844 38.000 0.121 0.000 1.238 214 I HN 0.130 nan 8.210 nan 0.000 0.426 215 I N 6.214 126.867 120.570 0.140 0.000 2.311 215 I HA 0.096 4.266 4.170 -0.000 0.000 0.297 215 I C -0.467 175.759 176.117 0.182 0.000 1.131 215 I CA -0.084 61.312 61.300 0.161 0.000 1.289 215 I CB -0.011 38.100 38.000 0.185 0.000 1.446 215 I HN 0.368 nan 8.210 nan 0.000 0.524 216 F N 7.318 127.225 119.950 -0.072 0.000 2.424 216 F HA 0.378 4.905 4.527 -0.000 0.000 0.356 216 F C 0.558 176.322 175.800 -0.059 0.000 1.110 216 F CA -0.722 57.189 58.000 -0.149 0.000 1.161 216 F CB 0.538 39.349 39.000 -0.314 0.000 1.115 216 F HN 0.334 nan 8.300 nan 0.000 0.507 217 R N 8.262 128.486 120.500 -0.460 0.000 2.651 217 R HA 0.368 4.708 4.340 -0.000 0.000 0.282 217 R C -2.898 173.080 176.300 -0.536 0.000 1.565 217 R CA -1.765 54.172 56.100 -0.271 0.000 1.661 217 R CB 0.535 30.821 30.300 -0.025 0.000 1.189 217 R HN 0.375 nan 8.270 nan 0.000 0.621 218 P HA 0.105 nan 4.420 nan 0.000 0.280 218 P C -0.822 176.142 177.300 -0.560 0.000 1.272 218 P CA -0.200 62.242 63.100 -1.097 0.000 0.819 218 P CB 0.436 31.160 31.700 -1.627 0.000 1.122 219 W N -0.526 120.398 121.300 -0.627 0.000 5.770 219 W HA -0.215 4.444 4.660 -0.001 0.000 0.389 219 W C 1.039 177.588 176.519 0.050 0.000 1.469 219 W CA -0.076 56.768 57.345 -0.835 0.000 0.975 219 W CB -2.731 26.414 29.460 -0.524 0.000 2.622 219 W HN 0.459 nan 8.180 nan 0.000 1.500 220 H N -0.178 119.015 119.070 0.205 0.000 2.603 220 H HA 0.317 4.873 4.556 -0.000 0.000 0.370 220 H C 0.986 176.665 175.328 0.584 0.000 1.225 220 H CA 0.113 56.381 56.048 0.366 0.000 1.410 220 H CB 0.504 30.384 29.762 0.197 0.000 1.495 220 H HN 0.448 nan 8.280 nan 0.000 0.602 221 E N 0.165 120.551 120.200 0.311 0.000 2.440 221 E HA -0.266 4.084 4.350 -0.000 0.000 0.246 221 E C 0.823 177.283 176.600 -0.233 0.000 1.165 221 E CA 0.813 57.234 56.400 0.036 0.000 0.726 221 E CB -1.324 28.483 29.700 0.179 0.000 1.271 221 E HN 0.878 nan 8.360 nan 0.000 0.397 222 H N 0.358 119.341 119.070 -0.145 0.000 2.546 222 H HA -0.022 4.534 4.556 -0.000 0.000 0.277 222 H C 1.486 176.572 175.328 -0.403 0.000 1.004 222 H CA 1.270 57.179 56.048 -0.233 0.000 1.231 222 H CB -0.004 29.470 29.762 -0.480 0.000 1.382 222 H HN 0.410 nan 8.280 nan 0.000 0.580 223 N N 1.653 119.777 118.700 -0.960 0.000 2.463 223 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 223 N C 1.049 176.067 175.510 -0.819 0.000 1.078 223 N CA 0.554 53.106 53.050 -0.829 0.000 0.902 223 N CB -0.400 37.641 38.487 -0.743 0.000 0.970 223 N HN 0.307 nan 8.380 nan 0.000 0.451 224 G N 0.728 108.898 108.800 -1.050 0.000 2.580 224 G HA2 0.201 4.160 3.960 -0.000 0.000 0.278 224 G HA3 0.201 4.160 3.960 -0.000 0.000 0.278 224 G C 0.004 174.153 174.900 -1.251 0.000 1.212 224 G CA -0.063 44.060 45.100 -1.629 0.000 0.939 224 G HN 0.353 nan 8.290 nan 0.000 0.513 225 D N -1.897 117.921 120.400 -0.970 0.000 2.501 225 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 225 D C 1.110 177.349 176.300 -0.102 0.000 1.202 225 D CA -0.381 53.374 54.000 -0.407 0.000 0.829 225 D CB -0.373 40.278 40.800 -0.247 0.000 1.023 225 D HN 0.644 nan 8.370 nan 0.000 0.499 226 W N -0.419 120.698 121.300 -0.305 0.000 2.812 226 W HA 0.423 5.083 4.660 -0.000 0.000 0.263 226 W C -0.196 176.025 176.519 -0.496 0.000 1.284 226 W CA -0.583 56.543 57.345 -0.365 0.000 1.430 226 W CB -0.365 28.825 29.460 -0.449 0.000 1.088 226 W HN -0.317 nan 8.180 nan 0.000 0.623 227 F N 1.674 121.257 119.950 -0.612 0.000 2.432 227 F HA 0.254 4.781 4.527 -0.000 0.000 0.329 227 F C 1.588 176.912 175.800 -0.794 0.000 1.076 227 F CA -2.589 54.778 58.000 -1.055 0.000 1.018 227 F CB 0.233 37.952 39.000 -2.134 0.000 1.201 227 F HN 0.029 nan 8.300 nan 0.000 0.489 228 W N 0.624 121.681 121.300 -0.404 0.000 2.468 228 W HA -0.131 4.529 4.660 -0.001 0.000 0.262 228 W C 0.718 177.275 176.519 0.063 0.000 1.241 228 W CA 0.623 57.880 57.345 -0.146 0.000 1.232 228 W CB -1.093 28.359 29.460 -0.014 0.000 1.124 228 W HN 0.799 nan 8.180 nan 0.000 0.597 229 W N 1.992 123.233 121.300 -0.098 0.000 3.353 229 W HA 0.652 5.312 4.660 0.000 0.000 0.304 229 W C 0.644 177.207 176.519 0.074 0.000 1.273 229 W CA -0.769 56.570 57.345 -0.010 0.000 1.773 229 W CB -0.865 28.444 29.460 -0.252 0.000 1.095 229 W HN -0.166 nan 8.180 nan 0.000 0.676 230 G N 1.484 110.231 108.800 -0.089 0.000 2.547 230 G HA2 0.225 4.185 3.960 -0.000 0.000 0.291 230 G HA3 0.225 4.185 3.960 -0.000 0.000 0.291 230 G C -0.743 174.069 174.900 -0.148 0.000 1.211 230 G CA -1.138 43.845 45.100 -0.195 0.000 0.950 230 G HN 0.088 nan 8.290 nan 0.000 0.504 231 K N -0.289 119.922 120.400 -0.315 0.000 2.472 231 K HA 0.333 4.653 4.320 -0.000 0.000 0.280 231 K C 1.250 177.559 176.600 -0.485 0.000 1.028 231 K CA 1.221 57.294 56.287 -0.357 0.000 1.045 231 K CB -0.090 32.047 32.500 -0.606 0.000 0.902 231 K HN 1.067 nan 8.250 nan 0.000 0.478 232 G N 3.814 112.372 108.800 -0.404 0.000 2.238 232 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 232 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 232 G C 0.441 175.017 174.900 -0.539 0.000 0.996 232 G CA 0.340 45.117 45.100 -0.539 0.000 0.632 232 G HN 0.852 nan 8.290 nan 0.000 0.503 233 H N 0.120 119.187 119.070 -0.006 0.000 3.255 233 H HA 0.690 5.246 4.556 -0.000 0.000 0.256 233 H C 0.999 176.398 175.328 0.118 0.000 1.049 233 H CA 0.583 56.665 56.048 0.057 0.000 1.202 233 H CB 1.148 30.955 29.762 0.075 0.000 1.497 233 H HN 0.768 nan 8.280 nan 0.000 0.503 234 A N 1.234 124.164 122.820 0.183 0.000 2.422 234 A HA 0.525 4.845 4.320 -0.000 0.000 0.302 234 A C -0.086 177.579 177.584 0.135 0.000 1.041 234 A CA -0.684 51.472 52.037 0.199 0.000 0.708 234 A CB 1.034 20.206 19.000 0.287 0.000 1.257 234 A HN 0.255 nan 8.150 nan 0.000 0.414 235 S N 0.952 116.713 115.700 0.101 0.000 2.579 235 S HA 0.122 4.592 4.470 -0.000 0.000 0.275 235 S C 0.877 175.531 174.600 0.090 0.000 1.345 235 S CA 0.586 58.830 58.200 0.073 0.000 1.031 235 S CB 0.942 64.161 63.200 0.031 0.000 0.892 235 S HN 0.854 nan 8.310 nan 0.000 0.529 236 E N 1.724 121.952 120.200 0.047 0.000 2.085 236 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 236 E C 2.605 179.184 176.600 -0.035 0.000 0.994 236 E CA 1.724 58.072 56.400 -0.087 0.000 0.801 236 E CB -0.673 28.853 29.700 -0.290 0.000 0.743 236 E HN 0.917 nan 8.360 nan 0.000 0.453 237 Q N 0.691 120.474 119.800 -0.029 0.000 2.119 237 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 237 Q C 1.711 177.697 176.000 -0.023 0.000 0.972 237 Q CA 1.848 57.630 55.803 -0.035 0.000 0.847 237 Q CB -0.622 28.096 28.738 -0.032 0.000 0.903 237 Q HN 0.328 nan 8.270 nan 0.000 0.433 238 D N -1.265 119.141 120.400 0.010 0.000 2.144 238 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 238 D C 1.626 177.919 176.300 -0.011 0.000 0.978 238 D CA 1.229 55.232 54.000 0.005 0.000 0.833 238 D CB -0.418 40.413 40.800 0.053 0.000 0.961 238 D HN 0.682 nan 8.370 nan 0.000 0.470 239 Y N 1.279 121.544 120.300 -0.058 0.000 2.128 239 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 239 Y C 2.091 177.920 175.900 -0.119 0.000 1.154 239 Y CA 1.348 59.399 58.100 -0.082 0.000 1.149 239 Y CB -0.336 38.116 38.460 -0.015 0.000 0.976 239 Y HN -0.087 nan 8.280 nan 0.000 0.505 240 I N 0.092 120.607 120.570 -0.091 0.000 2.226 240 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 240 I C 2.672 178.650 176.117 -0.232 0.000 1.100 240 I CA 1.252 62.435 61.300 -0.195 0.000 1.374 240 I CB -0.735 37.177 38.000 -0.146 0.000 1.057 240 I HN 0.353 nan 8.210 nan 0.000 0.413 241 A N 0.586 123.304 122.820 -0.170 0.000 1.933 241 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 241 A C 2.250 179.752 177.584 -0.136 0.000 1.175 241 A CA 1.585 53.543 52.037 -0.132 0.000 0.628 241 A CB -0.767 18.171 19.000 -0.103 0.000 0.814 241 A HN 0.397 nan 8.150 nan 0.000 0.444 242 L N -1.120 119.948 121.223 -0.258 0.000 2.046 242 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 242 L C 2.268 178.946 176.870 -0.320 0.000 1.077 242 L CA 1.999 56.621 54.840 -0.363 0.000 0.747 242 L CB -0.641 40.997 42.059 -0.701 0.000 0.896 242 L HN 0.684 nan 8.230 nan 0.000 0.432 243 W N 0.858 121.800 121.300 -0.596 0.000 2.379 243 W HA -0.184 4.476 4.660 -0.001 0.000 0.307 243 W C 2.504 178.848 176.519 -0.291 0.000 1.200 243 W CA 1.784 58.881 57.345 -0.414 0.000 1.297 243 W CB -0.227 28.919 29.460 -0.523 0.000 1.140 243 W HN 0.182 nan 8.180 nan 0.000 0.507 244 R N -0.772 119.656 120.500 -0.120 0.000 2.092 244 R HA -0.194 4.146 4.340 -0.000 0.000 0.231 244 R C 2.308 178.586 176.300 -0.037 0.000 1.119 244 R CA 1.787 57.685 56.100 -0.337 0.000 0.970 244 R CB -1.169 28.815 30.300 -0.526 0.000 0.864 244 R HN 0.143 nan 8.270 nan 0.000 0.440 245 F N 1.637 121.574 119.950 -0.021 0.000 2.186 245 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 245 F C 2.049 177.926 175.800 0.127 0.000 1.090 245 F CA 1.537 59.605 58.000 0.112 0.000 1.307 245 F CB -0.355 38.690 39.000 0.075 0.000 1.019 245 F HN -0.137 nan 8.300 nan 0.000 0.489 246 T N 0.232 114.795 114.554 0.016 0.000 2.684 246 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 246 T C 2.176 176.842 174.700 -0.057 0.000 1.036 246 T CA 1.817 63.930 62.100 0.022 0.000 1.148 246 T CB -0.740 68.206 68.868 0.130 0.000 0.863 246 T HN 0.141 nan 8.240 nan 0.000 0.436 247 V N 1.162 120.959 119.914 -0.196 0.000 2.295 247 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 247 V C 2.482 178.466 176.094 -0.183 0.000 1.049 247 V CA 1.653 63.778 62.300 -0.292 0.000 1.024 247 V CB -0.681 30.917 31.823 -0.375 0.000 0.648 247 V HN 0.554 nan 8.190 nan 0.000 0.447 248 H N -1.600 117.421 119.070 -0.082 0.000 2.353 248 H HA -0.180 4.376 4.556 0.000 0.000 0.300 248 H C 2.167 177.404 175.328 -0.151 0.000 1.090 248 H CA 2.232 58.229 56.048 -0.085 0.000 1.327 248 H CB -0.339 29.402 29.762 -0.036 0.000 1.383 248 H HN 0.545 nan 8.280 nan 0.000 0.508 249 Y N 1.049 121.134 120.300 -0.358 0.000 2.163 249 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 249 Y C 2.524 178.342 175.900 -0.138 0.000 1.136 249 Y CA 1.067 58.944 58.100 -0.371 0.000 1.147 249 Y CB -0.418 37.641 38.460 -0.669 0.000 0.987 249 Y HN 0.005 nan 8.280 nan 0.000 0.509 250 L N -0.627 120.591 121.223 -0.008 0.000 2.095 250 L HA -0.113 4.227 4.340 -0.000 0.000 0.204 250 L C 2.680 179.521 176.870 -0.047 0.000 1.080 250 L CA 1.430 56.261 54.840 -0.015 0.000 0.759 250 L CB -0.463 41.674 42.059 0.130 0.000 0.914 250 L HN 0.072 nan 8.230 nan 0.000 0.439 251 R N -0.174 120.332 120.500 0.010 0.000 2.075 251 R HA -0.103 4.237 4.340 -0.000 0.000 0.226 251 R C 1.512 177.792 176.300 -0.034 0.000 1.114 251 R CA 1.496 57.600 56.100 0.008 0.000 0.972 251 R CB 0.175 30.490 30.300 0.025 0.000 0.869 251 R HN 0.315 nan 8.270 nan 0.000 0.437 252 D N -0.609 119.777 120.400 -0.024 0.000 2.490 252 D HA -0.080 4.559 4.640 -0.000 0.000 0.244 252 D C 1.643 177.904 176.300 -0.064 0.000 0.979 252 D CA 0.692 54.686 54.000 -0.011 0.000 0.924 252 D CB -0.039 40.806 40.800 0.076 0.000 1.075 252 D HN 0.133 nan 8.370 nan 0.000 0.488 253 E N 1.094 121.224 120.200 -0.117 0.000 2.051 253 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 253 E C 1.483 177.937 176.600 -0.244 0.000 0.979 253 E CA 1.211 57.505 56.400 -0.178 0.000 0.803 253 E CB 0.217 29.771 29.700 -0.243 0.000 0.761 253 E HN -0.132 nan 8.360 nan 0.000 0.451 254 K N 0.384 120.589 120.400 -0.325 0.000 2.367 254 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 254 K C -0.099 176.381 176.600 -0.201 0.000 1.027 254 K CA 0.216 56.325 56.287 -0.296 0.000 1.075 254 K CB 0.579 32.852 32.500 -0.378 0.000 0.845 254 K HN 0.028 nan 8.250 nan 0.000 0.529 255 K N 0.370 120.672 120.400 -0.163 0.000 3.129 255 K HA -0.186 4.133 4.320 -0.000 0.000 0.273 255 K C -0.370 176.127 176.600 -0.172 0.000 1.123 255 K CA 0.314 56.522 56.287 -0.133 0.000 0.800 255 K CB -2.511 29.921 32.500 -0.112 0.000 1.238 255 K HN 0.058 nan 8.250 nan 0.000 0.492 256 L N 1.421 122.525 121.223 -0.198 0.000 2.462 256 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 256 L C 1.762 178.506 176.870 -0.210 0.000 1.166 256 L CA 0.838 55.514 54.840 -0.272 0.000 0.880 256 L CB 0.369 42.259 42.059 -0.281 0.000 1.142 256 L HN 0.054 nan 8.230 nan 0.000 0.473 257 R N 2.151 122.483 120.500 -0.280 0.000 2.509 257 R HA 0.172 4.511 4.340 -0.000 0.000 0.297 257 R C 0.371 176.569 176.300 -0.171 0.000 0.951 257 R CA 0.086 56.079 56.100 -0.178 0.000 1.103 257 R CB 0.186 30.395 30.300 -0.151 0.000 1.283 257 R HN 0.744 nan 8.270 nan 0.000 0.534 258 N N 0.541 119.087 118.700 -0.257 0.000 2.273 258 N HA 0.080 4.820 4.740 -0.000 0.000 0.231 258 N C -0.144 175.276 175.510 -0.149 0.000 1.134 258 N CA -0.054 52.880 53.050 -0.194 0.000 0.856 258 N CB 0.527 38.864 38.487 -0.250 0.000 1.068 258 N HN 0.051 nan 8.380 nan 0.000 0.510 259 L N 0.937 122.061 121.223 -0.163 0.000 2.329 259 L HA 0.595 4.935 4.340 -0.000 0.000 0.279 259 L C -0.239 176.510 176.870 -0.202 0.000 1.014 259 L CA -0.883 53.812 54.840 -0.241 0.000 0.814 259 L CB 2.026 43.795 42.059 -0.484 0.000 1.257 259 L HN -0.107 nan 8.230 nan 0.000 0.424 260 I N 2.240 122.713 120.570 -0.162 0.000 2.406 260 I HA 0.305 4.474 4.170 -0.000 0.000 0.290 260 I C -1.087 175.025 176.117 -0.008 0.000 0.999 260 I CA -0.571 60.709 61.300 -0.034 0.000 1.124 260 I CB 1.560 39.607 38.000 0.078 0.000 1.289 260 I HN 0.404 nan 8.210 nan 0.000 0.441 261 Y N 4.772 125.197 120.300 0.207 0.000 2.341 261 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 261 Y C 0.512 176.646 175.900 0.389 0.000 0.997 261 Y CA -0.619 57.666 58.100 0.308 0.000 1.149 261 Y CB 1.497 40.159 38.460 0.336 0.000 1.171 261 Y HN 0.585 nan 8.280 nan 0.000 0.494 262 A N 4.140 127.263 122.820 0.504 0.000 2.288 262 A HA 0.502 4.821 4.320 -0.000 0.000 0.320 262 A C -1.772 176.202 177.584 0.651 0.000 1.217 262 A CA -0.628 51.713 52.037 0.507 0.000 0.840 262 A CB 0.289 19.517 19.000 0.380 0.000 1.179 262 A HN 0.727 nan 8.150 nan 0.000 0.504 263 Y N 2.827 123.400 120.300 0.455 0.000 2.330 263 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 263 Y C 0.286 176.377 175.900 0.318 0.000 1.036 263 Y CA -0.131 58.157 58.100 0.314 0.000 1.125 263 Y CB 1.655 40.162 38.460 0.077 0.000 1.194 263 Y HN 0.686 nan 8.280 nan 0.000 0.469 264 S N 6.448 122.085 115.700 -0.105 0.000 2.386 264 S HA 0.432 4.902 4.470 -0.000 0.000 0.152 264 S C -3.251 171.319 174.600 -0.050 0.000 1.511 264 S CA -1.326 56.891 58.200 0.028 0.000 1.246 264 S CB 0.713 64.041 63.200 0.214 0.000 1.338 264 S HN 0.411 nan 8.310 nan 0.000 0.409 265 P HA 0.234 nan 4.420 nan 0.000 0.270 265 P C -0.400 176.865 177.300 -0.058 0.000 1.223 265 P CA 0.047 62.962 63.100 -0.308 0.000 0.785 265 P CB 0.404 31.797 31.700 -0.513 0.000 0.923 266 D N 0.010 120.367 120.400 -0.072 0.000 2.225 266 D HA 0.134 4.774 4.640 -0.000 0.000 0.248 266 D C 1.213 177.530 176.300 0.028 0.000 1.096 266 D CA -0.505 53.545 54.000 0.083 0.000 0.863 266 D CB 0.792 41.733 40.800 0.235 0.000 1.156 266 D HN 0.080 nan 8.370 nan 0.000 0.450 267 R N 2.350 122.917 120.500 0.113 0.000 2.115 267 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 267 R C 1.679 177.974 176.300 -0.008 0.000 1.111 267 R CA 2.171 58.340 56.100 0.116 0.000 0.976 267 R CB -0.694 29.745 30.300 0.232 0.000 0.870 267 R HN 0.440 nan 8.270 nan 0.000 0.445 268 S N -0.446 115.215 115.700 -0.065 0.000 2.447 268 S HA -0.021 4.448 4.470 -0.000 0.000 0.233 268 S C 1.197 175.564 174.600 -0.388 0.000 1.006 268 S CA 0.472 58.425 58.200 -0.411 0.000 0.957 268 S CB -0.076 62.825 63.200 -0.498 0.000 0.773 268 S HN 0.280 nan 8.310 nan 0.000 0.507 269 R N 0.742 121.108 120.500 -0.223 0.000 2.633 269 R HA 0.504 4.844 4.340 -0.000 0.000 0.348 269 R C -0.654 175.490 176.300 -0.260 0.000 1.100 269 R CA -0.109 55.837 56.100 -0.257 0.000 1.068 269 R CB -0.260 29.871 30.300 -0.282 0.000 1.351 269 R HN 0.490 nan 8.270 nan 0.000 0.575 270 I N 0.794 121.236 120.570 -0.213 0.000 2.433 270 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 270 I C -0.093 175.955 176.117 -0.114 0.000 1.001 270 I CA -1.067 60.109 61.300 -0.207 0.000 1.119 270 I CB 2.149 39.973 38.000 -0.294 0.000 1.289 270 I HN -0.165 nan 8.210 nan 0.000 0.438 271 D N 6.551 126.895 120.400 -0.094 0.000 2.339 271 D HA 0.118 4.758 4.640 -0.000 0.000 0.256 271 D C 0.900 177.244 176.300 0.072 0.000 1.214 271 D CA -0.143 53.844 54.000 -0.022 0.000 0.877 271 D CB 1.025 41.804 40.800 -0.035 0.000 1.111 271 D HN 0.323 nan 8.370 nan 0.000 0.478 272 M N 3.199 122.870 119.600 0.119 0.000 2.374 272 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 272 M C 1.650 178.040 176.300 0.149 0.000 1.067 272 M CA 0.645 56.064 55.300 0.198 0.000 1.103 272 M CB -0.988 31.706 32.600 0.156 0.000 1.402 272 M HN 0.553 nan 8.290 nan 0.000 0.444 273 A N -0.012 122.864 122.820 0.093 0.000 2.169 273 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 273 A C 0.939 178.566 177.584 0.072 0.000 1.153 273 A CA 0.618 52.696 52.037 0.068 0.000 0.756 273 A CB -0.098 18.927 19.000 0.042 0.000 0.813 273 A HN 0.510 nan 8.150 nan 0.000 0.471 274 N N -1.260 117.492 118.700 0.085 0.000 2.664 274 N HA 0.149 4.888 4.740 -0.000 0.000 0.287 274 N C -0.076 175.491 175.510 0.096 0.000 1.869 274 N CA -0.216 52.878 53.050 0.074 0.000 0.832 274 N CB 0.460 38.964 38.487 0.028 0.000 1.293 274 N HN 0.335 nan 8.380 nan 0.000 0.498 275 F N 1.924 121.889 119.950 0.024 0.000 2.075 275 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 275 F C 2.415 178.262 175.800 0.077 0.000 1.113 275 F CA 1.726 59.752 58.000 0.043 0.000 1.218 275 F CB 0.403 39.419 39.000 0.026 0.000 0.984 275 F HN 0.239 nan 8.300 nan 0.000 0.472 276 E N 0.112 120.470 120.200 0.263 0.000 2.077 276 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 276 E C 2.213 178.863 176.600 0.083 0.000 0.989 276 E CA 1.081 57.590 56.400 0.183 0.000 0.800 276 E CB -0.319 29.467 29.700 0.142 0.000 0.746 276 E HN 0.472 nan 8.360 nan 0.000 0.452 277 A N 0.551 123.400 122.820 0.050 0.000 1.930 277 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 277 A C 2.370 179.960 177.584 0.010 0.000 1.175 277 A CA 1.601 53.657 52.037 0.031 0.000 0.627 277 A CB -0.991 18.024 19.000 0.025 0.000 0.815 277 A HN 0.448 nan 8.150 nan 0.000 0.443 278 G N -1.944 106.822 108.800 -0.057 0.000 2.402 278 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 278 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 278 G C 1.538 176.355 174.900 -0.139 0.000 1.162 278 G CA 1.133 46.156 45.100 -0.128 0.000 0.777 278 G HN 0.554 nan 8.290 nan 0.000 0.539 279 Y N 0.895 121.018 120.300 -0.296 0.000 2.224 279 Y HA 0.075 4.625 4.550 -0.000 0.000 0.289 279 Y C 2.196 178.143 175.900 0.077 0.000 1.146 279 Y CA 1.171 59.147 58.100 -0.207 0.000 1.182 279 Y CB 0.021 38.326 38.460 -0.259 0.000 0.983 279 Y HN 0.081 nan 8.280 nan 0.000 0.524 280 L N -0.276 120.999 121.223 0.087 0.000 2.592 280 L HA -0.007 4.333 4.340 -0.000 0.000 0.227 280 L C -0.027 176.918 176.870 0.125 0.000 1.127 280 L CA -0.337 54.551 54.840 0.081 0.000 0.884 280 L CB -0.620 41.441 42.059 0.004 0.000 1.065 280 L HN 0.148 nan 8.230 nan 0.000 0.457 281 Y N 1.626 121.928 120.300 0.003 0.000 2.802 281 Y HA 0.165 4.715 4.550 0.000 0.000 0.333 281 Y C 1.391 177.378 175.900 0.145 0.000 1.244 281 Y CA 0.720 58.816 58.100 -0.007 0.000 1.558 281 Y CB 0.248 38.621 38.460 -0.144 0.000 1.233 281 Y HN 0.268 nan 8.280 nan 0.000 0.547 282 G N 4.115 112.623 108.800 -0.486 0.000 2.155 282 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.257 282 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.257 282 G C -0.211 174.735 174.900 0.076 0.000 0.983 282 G CA 0.098 45.063 45.100 -0.225 0.000 0.676 282 G HN 0.883 nan 8.290 nan 0.000 0.528 283 Y N 2.209 122.454 120.300 -0.092 0.000 2.544 283 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 283 Y C -0.450 175.240 175.900 -0.350 0.000 1.136 283 Y CA -1.027 56.859 58.100 -0.358 0.000 1.417 283 Y CB 1.148 39.382 38.460 -0.376 0.000 1.229 283 Y HN 0.064 nan 8.280 nan 0.000 0.532 284 P HA 0.201 nan 4.420 nan 0.000 0.245 284 P C -0.132 176.829 177.300 -0.566 0.000 1.206 284 P CA 1.147 63.792 63.100 -0.759 0.000 0.781 284 P CB 0.366 31.483 31.700 -0.972 0.000 0.994 285 G N 0.876 109.149 108.800 -0.880 0.000 2.576 285 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 285 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 285 G C -0.162 174.620 174.900 -0.197 0.000 1.242 285 G CA -0.338 44.611 45.100 -0.252 0.000 0.819 285 G HN -0.117 nan 8.290 nan 0.000 0.655 286 D N 0.345 120.811 120.400 0.110 0.000 2.221 286 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 286 D C 2.527 178.820 176.300 -0.011 0.000 0.982 286 D CA 1.847 55.923 54.000 0.126 0.000 0.857 286 D CB -0.172 40.714 40.800 0.144 0.000 0.934 286 D HN 0.976 nan 8.370 nan 0.000 0.475 287 A N -0.754 121.985 122.820 -0.136 0.000 2.235 287 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 287 A C 0.597 177.802 177.584 -0.633 0.000 1.172 287 A CA 0.387 52.192 52.037 -0.387 0.000 0.786 287 A CB -0.367 18.314 19.000 -0.532 0.000 0.804 287 A HN 0.261 nan 8.150 nan 0.000 0.479 288 Y N -1.982 118.247 120.300 -0.119 0.000 2.626 288 Y HA 0.387 4.937 4.550 -0.001 0.000 0.248 288 Y C -0.125 175.829 175.900 0.090 0.000 1.147 288 Y CA -0.393 57.663 58.100 -0.073 0.000 1.219 288 Y CB 0.873 39.306 38.460 -0.044 0.000 1.279 288 Y HN -0.017 nan 8.280 nan 0.000 0.541 289 V N 0.543 120.543 119.914 0.145 0.000 2.686 289 V HA 0.264 4.384 4.120 -0.000 0.000 0.306 289 V C -0.471 175.781 176.094 0.264 0.000 1.065 289 V CA -0.704 61.748 62.300 0.253 0.000 0.894 289 V CB 2.343 34.223 31.823 0.096 0.000 1.004 289 V HN 0.092 nan 8.190 nan 0.000 0.424 290 D N 2.101 122.705 120.400 0.340 0.000 2.463 290 D HA 0.230 4.870 4.640 -0.000 0.000 0.237 290 D C 0.163 176.726 176.300 0.438 0.000 1.013 290 D CA 0.768 54.935 54.000 0.280 0.000 0.910 290 D CB 1.034 41.883 40.800 0.081 0.000 1.080 290 D HN 0.226 nan 8.370 nan 0.000 0.498 291 I N 2.333 123.167 120.570 0.441 0.000 2.406 291 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 291 I C -0.108 176.263 176.117 0.422 0.000 0.999 291 I CA -0.626 60.928 61.300 0.424 0.000 1.124 291 I CB 2.086 40.342 38.000 0.426 0.000 1.289 291 I HN -0.165 nan 8.210 nan 0.000 0.441 292 I N 6.204 126.990 120.570 0.360 0.000 2.241 292 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 292 I C 0.953 177.285 176.117 0.357 0.000 1.145 292 I CA 0.190 61.741 61.300 0.419 0.000 1.261 292 I CB 0.191 38.351 38.000 0.268 0.000 1.475 292 I HN 0.562 nan 8.210 nan 0.000 0.533 293 G N 5.708 114.774 108.800 0.443 0.000 2.531 293 G HA2 0.670 4.630 3.960 -0.000 0.000 0.313 293 G HA3 0.670 4.630 3.960 -0.000 0.000 0.313 293 G C -1.275 173.845 174.900 0.367 0.000 1.238 293 G CA -0.385 44.899 45.100 0.306 0.000 0.994 293 G HN 0.387 nan 8.290 nan 0.000 0.493 294 L N -0.544 120.830 121.223 0.250 0.000 2.666 294 L HA 0.407 4.746 4.340 -0.000 0.000 0.259 294 L C -2.052 174.922 176.870 0.174 0.000 0.919 294 L CA -0.661 54.333 54.840 0.257 0.000 0.927 294 L CB 2.453 44.683 42.059 0.285 0.000 1.423 294 L HN 0.391 nan 8.230 nan 0.000 0.426 295 D N 3.415 123.921 120.400 0.177 0.000 2.329 295 D HA 0.445 5.084 4.640 -0.000 0.000 0.232 295 D C -0.707 175.680 176.300 0.144 0.000 1.088 295 D CA 0.227 54.313 54.000 0.143 0.000 0.835 295 D CB 1.267 42.215 40.800 0.248 0.000 1.078 295 D HN 0.377 nan 8.370 nan 0.000 0.495 296 N N 2.596 121.314 118.700 0.031 0.000 2.648 296 N HA 0.082 4.822 4.740 -0.000 0.000 0.261 296 N C -0.811 174.716 175.510 0.029 0.000 1.138 296 N CA -0.359 52.762 53.050 0.117 0.000 0.804 296 N CB 0.207 38.782 38.487 0.146 0.000 1.237 296 N HN 0.266 nan 8.380 nan 0.000 0.532 297 Y N 0.149 120.580 120.300 0.217 0.000 2.462 297 Y HA 0.146 4.696 4.550 -0.000 0.000 0.261 297 Y C 1.792 177.876 175.900 0.306 0.000 1.146 297 Y CA -0.205 58.037 58.100 0.236 0.000 1.283 297 Y CB 0.294 38.884 38.460 0.217 0.000 1.090 297 Y HN 0.573 nan 8.280 nan 0.000 0.526 298 W N 1.476 122.909 121.300 0.222 0.000 2.407 298 W HA -0.160 4.500 4.660 -0.000 0.000 0.305 298 W C 0.409 177.011 176.519 0.137 0.000 1.196 298 W CA 1.531 58.958 57.345 0.136 0.000 1.311 298 W CB 0.041 29.533 29.460 0.052 0.000 1.135 298 W HN 0.056 nan 8.180 nan 0.000 0.514 299 D N 0.692 121.201 120.400 0.182 0.000 2.336 299 D HA -0.044 4.596 4.640 -0.000 0.000 0.229 299 D C 1.251 177.575 176.300 0.041 0.000 1.061 299 D CA 0.661 54.696 54.000 0.058 0.000 0.875 299 D CB 0.092 40.969 40.800 0.129 0.000 0.904 299 D HN 0.142 nan 8.370 nan 0.000 0.525 300 V N -3.545 116.426 119.914 0.095 0.000 3.006 300 V HA 0.637 4.757 4.120 -0.000 0.000 0.357 300 V C 1.072 177.263 176.094 0.162 0.000 1.377 300 V CA -0.023 62.384 62.300 0.179 0.000 1.198 300 V CB 0.254 32.269 31.823 0.320 0.000 1.216 300 V HN 0.099 nan 8.190 nan 0.000 0.520 301 G N 0.009 108.817 108.800 0.014 0.000 2.135 301 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.183 301 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.183 301 G C 0.118 174.961 174.900 -0.095 0.000 1.004 301 G CA 0.078 45.147 45.100 -0.052 0.000 0.677 301 G HN 0.867 nan 8.290 nan 0.000 0.512 302 H N 1.599 120.547 119.070 -0.204 0.000 3.140 302 H HA 0.046 4.602 4.556 -0.000 0.000 0.316 302 H C 1.858 177.037 175.328 -0.247 0.000 0.986 302 H CA 1.361 57.292 56.048 -0.195 0.000 1.397 302 H CB 0.705 30.345 29.762 -0.204 0.000 1.377 302 H HN 0.709 nan 8.280 nan 0.000 0.585 303 E N 3.355 123.382 120.200 -0.288 0.000 2.265 303 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 303 E C 1.400 178.004 176.600 0.007 0.000 0.996 303 E CA 1.014 57.329 56.400 -0.143 0.000 0.832 303 E CB 0.068 29.655 29.700 -0.189 0.000 0.756 303 E HN 0.539 nan 8.360 nan 0.000 0.491 304 A N 1.176 124.152 122.820 0.260 0.000 2.238 304 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 304 A C 0.947 178.563 177.584 0.054 0.000 1.179 304 A CA -0.156 52.016 52.037 0.226 0.000 0.827 304 A CB -0.138 19.102 19.000 0.400 0.000 0.856 304 A HN 0.130 nan 8.150 nan 0.000 0.488 305 N N 1.195 119.702 118.700 -0.322 0.000 2.401 305 N HA 0.090 4.830 4.740 -0.000 0.000 0.255 305 N C 0.977 176.352 175.510 -0.225 0.000 1.110 305 N CA 0.844 53.536 53.050 -0.597 0.000 0.949 305 N CB 1.013 38.737 38.487 -1.272 0.000 1.110 305 N HN 0.256 nan 8.380 nan 0.000 0.490 306 T N 0.299 114.811 114.554 -0.070 0.000 3.107 306 T HA 0.304 4.654 4.350 -0.000 0.000 0.249 306 T C 0.798 175.480 174.700 -0.031 0.000 1.096 306 T CA -0.336 61.745 62.100 -0.031 0.000 1.012 306 T CB -0.048 68.830 68.868 0.017 0.000 0.977 306 T HN 0.442 nan 8.240 nan 0.000 0.527 307 A N 2.311 125.102 122.820 -0.048 0.000 2.445 307 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 307 A C 0.936 178.491 177.584 -0.048 0.000 1.075 307 A CA -0.217 51.803 52.037 -0.029 0.000 0.777 307 A CB 0.019 19.009 19.000 -0.017 0.000 1.013 307 A HN 0.740 nan 8.150 nan 0.000 0.493 308 S N 1.315 116.999 115.700 -0.027 0.000 2.589 308 S HA 0.401 4.871 4.470 -0.000 0.000 0.265 308 S C 1.362 175.941 174.600 -0.034 0.000 1.342 308 S CA -0.082 58.101 58.200 -0.028 0.000 1.005 308 S CB 0.823 64.014 63.200 -0.015 0.000 0.909 308 S HN 1.702 nan 8.310 nan 0.000 0.555 309 A N 1.234 124.035 122.820 -0.032 0.000 1.883 309 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 309 A C 1.830 179.400 177.584 -0.023 0.000 1.186 309 A CA 1.922 53.941 52.037 -0.030 0.000 0.624 309 A CB -1.276 17.710 19.000 -0.023 0.000 0.822 309 A HN 0.892 nan 8.150 nan 0.000 0.444 310 D N -0.419 119.971 120.400 -0.016 0.000 2.144 310 D HA -0.121 4.518 4.640 -0.000 0.000 0.199 310 D C 1.935 178.231 176.300 -0.008 0.000 0.984 310 D CA 1.430 55.423 54.000 -0.011 0.000 0.834 310 D CB -0.353 40.442 40.800 -0.007 0.000 0.955 310 D HN 0.674 nan 8.370 nan 0.000 0.465 311 E N 0.224 120.419 120.200 -0.007 0.000 2.152 311 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 311 E C 2.143 178.746 176.600 0.005 0.000 0.983 311 E CA 0.545 56.947 56.400 0.003 0.000 0.818 311 E CB 0.037 29.742 29.700 0.008 0.000 0.758 311 E HN 0.389 nan 8.360 nan 0.000 0.467 312 Q N 0.716 120.507 119.800 -0.014 0.000 2.049 312 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 312 Q C 2.041 178.040 176.000 -0.002 0.000 0.971 312 Q CA 0.950 56.742 55.803 -0.019 0.000 0.833 312 Q CB -0.023 28.678 28.738 -0.061 0.000 0.896 312 Q HN 0.129 nan 8.270 nan 0.000 0.434 313 K N 0.623 121.016 120.400 -0.012 0.000 2.074 313 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 313 K C 2.088 178.686 176.600 -0.004 0.000 1.048 313 K CA 1.377 57.656 56.287 -0.013 0.000 0.926 313 K CB -0.214 32.275 32.500 -0.019 0.000 0.713 313 K HN 0.145 nan 8.250 nan 0.000 0.444 314 A N 1.218 124.038 122.820 0.000 0.000 1.930 314 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 314 A C 2.320 179.908 177.584 0.007 0.000 1.175 314 A CA 1.618 53.656 52.037 0.001 0.000 0.627 314 A CB -0.507 18.495 19.000 0.003 0.000 0.815 314 A HN 0.335 nan 8.150 nan 0.000 0.443 315 A N -0.538 122.299 122.820 0.027 0.000 1.930 315 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 315 A C 2.081 179.693 177.584 0.047 0.000 1.175 315 A CA 1.567 53.636 52.037 0.053 0.000 0.627 315 A CB -0.517 18.546 19.000 0.105 0.000 0.815 315 A HN 0.609 nan 8.150 nan 0.000 0.443 316 L N -0.137 121.111 121.223 0.042 0.000 1.994 316 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 316 L C 2.419 179.290 176.870 0.003 0.000 1.071 316 L CA 2.862 57.726 54.840 0.040 0.000 0.745 316 L CB -1.243 40.834 42.059 0.030 0.000 0.892 316 L HN 0.349 nan 8.230 nan 0.000 0.431 317 T N 0.086 114.634 114.554 -0.010 0.000 2.720 317 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 317 T C 1.863 176.523 174.700 -0.066 0.000 1.037 317 T CA 1.533 63.615 62.100 -0.030 0.000 1.144 317 T CB -0.578 68.276 68.868 -0.023 0.000 0.864 317 T HN 0.541 nan 8.240 nan 0.000 0.444 318 A N 1.629 124.406 122.820 -0.072 0.000 1.929 318 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 318 A C 2.585 180.013 177.584 -0.260 0.000 1.176 318 A CA 1.899 53.859 52.037 -0.128 0.000 0.628 318 A CB -0.764 18.185 19.000 -0.085 0.000 0.816 318 A HN 0.602 nan 8.150 nan 0.000 0.444 319 S N 0.110 115.682 115.700 -0.213 0.000 2.368 319 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 319 S C 1.859 176.250 174.600 -0.349 0.000 1.029 319 S CA 1.429 59.416 58.200 -0.355 0.000 0.988 319 S CB -0.663 62.551 63.200 0.024 0.000 0.838 319 S HN 0.438 nan 8.310 nan 0.000 0.462 320 L N 1.166 122.290 121.223 -0.164 0.000 2.179 320 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 320 L C 2.861 179.643 176.870 -0.147 0.000 1.096 320 L CA 1.281 56.053 54.840 -0.112 0.000 0.779 320 L CB -0.473 41.558 42.059 -0.047 0.000 0.922 320 L HN 0.372 nan 8.230 nan 0.000 0.443 321 K N 0.464 120.766 120.400 -0.164 0.000 2.032 321 K HA -0.233 4.086 4.320 -0.000 0.000 0.209 321 K C 2.088 178.571 176.600 -0.195 0.000 1.048 321 K CA 1.633 57.833 56.287 -0.146 0.000 0.927 321 K CB 0.009 32.433 32.500 -0.126 0.000 0.712 321 K HN 0.346 nan 8.250 nan 0.000 0.441 322 Q N 0.226 119.821 119.800 -0.342 0.000 2.172 322 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 322 Q C 2.142 177.971 176.000 -0.284 0.000 0.964 322 Q CA 0.916 56.488 55.803 -0.386 0.000 0.855 322 Q CB -0.026 28.268 28.738 -0.740 0.000 0.918 322 Q HN 0.240 nan 8.270 nan 0.000 0.444 323 L N 0.116 121.160 121.223 -0.299 0.000 2.017 323 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 323 L C 2.115 178.899 176.870 -0.144 0.000 1.073 323 L CA 1.408 56.130 54.840 -0.196 0.000 0.745 323 L CB -0.458 41.533 42.059 -0.113 0.000 0.894 323 L HN -0.020 nan 8.230 nan 0.000 0.432 324 V N -0.466 119.380 119.914 -0.114 0.000 2.332 324 V HA -0.353 3.766 4.120 -0.000 0.000 0.248 324 V C 2.553 178.612 176.094 -0.057 0.000 1.055 324 V CA 2.095 64.352 62.300 -0.073 0.000 1.038 324 V CB -0.638 31.148 31.823 -0.062 0.000 0.651 324 V HN 0.572 nan 8.190 nan 0.000 0.450 325 Q N -0.707 119.051 119.800 -0.070 0.000 2.124 325 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 325 Q C 2.228 178.204 176.000 -0.039 0.000 0.977 325 Q CA 1.683 57.459 55.803 -0.046 0.000 0.850 325 Q CB -0.209 28.498 28.738 -0.051 0.000 0.901 325 Q HN 0.599 nan 8.270 nan 0.000 0.429 326 I N 0.390 120.922 120.570 -0.064 0.000 2.202 326 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 326 I C 2.390 178.485 176.117 -0.038 0.000 1.091 326 I CA 0.984 62.244 61.300 -0.067 0.000 1.368 326 I CB -0.367 37.550 38.000 -0.139 0.000 1.058 326 I HN 0.162 nan 8.210 nan 0.000 0.410 327 A N 0.632 123.435 122.820 -0.029 0.000 1.898 327 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 327 A C 2.447 180.052 177.584 0.034 0.000 1.181 327 A CA 1.612 53.664 52.037 0.025 0.000 0.620 327 A CB -0.621 18.396 19.000 0.028 0.000 0.819 327 A HN 0.340 nan 8.150 nan 0.000 0.442 328 R N 0.396 120.906 120.500 0.016 0.000 2.081 328 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 328 R C 2.445 178.766 176.300 0.035 0.000 1.131 328 R CA 2.014 58.133 56.100 0.032 0.000 0.960 328 R CB -0.317 30.000 30.300 0.029 0.000 0.856 328 R HN 0.644 nan 8.270 nan 0.000 0.436 329 S N 0.140 115.853 115.700 0.021 0.000 2.419 329 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 329 S C 1.466 176.086 174.600 0.033 0.000 1.016 329 S CA 1.085 59.297 58.200 0.021 0.000 0.974 329 S CB -0.014 63.190 63.200 0.006 0.000 0.786 329 S HN 0.376 nan 8.310 nan 0.000 0.492 330 K N 0.543 120.969 120.400 0.043 0.000 2.358 330 K HA 0.317 4.637 4.320 -0.000 0.000 0.197 330 K C 0.963 177.621 176.600 0.097 0.000 1.025 330 K CA 0.305 56.633 56.287 0.069 0.000 1.104 330 K CB 0.167 32.712 32.500 0.076 0.000 0.855 330 K HN 0.488 nan 8.250 nan 0.000 0.531 331 G N 2.602 111.455 108.800 0.089 0.000 2.246 331 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 331 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 331 G C -0.136 174.853 174.900 0.150 0.000 1.055 331 G CA 0.450 45.614 45.100 0.106 0.000 0.851 331 G HN 0.084 nan 8.290 nan 0.000 0.500 332 K N -0.899 119.589 120.400 0.147 0.000 2.380 332 K HA 0.806 5.126 4.320 -0.000 0.000 0.243 332 K C 0.439 177.104 176.600 0.109 0.000 1.071 332 K CA -0.998 55.415 56.287 0.210 0.000 0.942 332 K CB 1.230 33.875 32.500 0.241 0.000 1.324 332 K HN 0.200 nan 8.250 nan 0.000 0.517 333 I N 0.745 121.394 120.570 0.133 0.000 2.509 333 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 333 I C -0.410 175.755 176.117 0.081 0.000 1.020 333 I CA -1.043 60.277 61.300 0.033 0.000 1.088 333 I CB 2.046 40.018 38.000 -0.046 0.000 1.267 333 I HN 0.530 nan 8.210 nan 0.000 0.430 334 A N 4.650 127.475 122.820 0.007 0.000 2.295 334 A HA 0.957 5.277 4.320 -0.000 0.000 0.318 334 A C -0.503 177.024 177.584 -0.095 0.000 1.134 334 A CA -0.361 51.674 52.037 -0.004 0.000 0.827 334 A CB 1.249 20.232 19.000 -0.029 0.000 1.136 334 A HN 0.879 nan 8.150 nan 0.000 0.493 335 A N 0.703 123.439 122.820 -0.140 0.000 2.574 335 A HA 0.584 4.904 4.320 -0.000 0.000 0.297 335 A C -1.449 176.009 177.584 -0.209 0.000 1.062 335 A CA -0.480 51.320 52.037 -0.395 0.000 0.686 335 A CB 1.092 19.445 19.000 -1.078 0.000 1.285 335 A HN 1.550 nan 8.150 nan 0.000 0.403 336 L N 2.948 124.062 121.223 -0.182 0.000 2.328 336 L HA 0.394 4.734 4.340 -0.000 0.000 0.280 336 L C 1.478 178.351 176.870 0.005 0.000 1.111 336 L CA 0.803 55.627 54.840 -0.026 0.000 0.909 336 L CB 0.091 42.169 42.059 0.032 0.000 1.277 336 L HN 0.860 nan 8.230 nan 0.000 0.433 337 T N 0.310 114.898 114.554 0.055 0.000 3.023 337 T HA 0.155 4.505 4.350 -0.000 0.000 0.266 337 T C 0.467 175.281 174.700 0.190 0.000 1.093 337 T CA 0.454 62.657 62.100 0.171 0.000 1.129 337 T CB -0.029 68.965 68.868 0.210 0.000 0.899 337 T HN 0.575 nan 8.240 nan 0.000 0.491 338 E N -0.222 120.033 120.200 0.091 0.000 2.321 338 E HA 0.572 4.922 4.350 -0.000 0.000 0.278 338 E C -1.206 175.186 176.600 -0.347 0.000 0.902 338 E CA -0.561 55.827 56.400 -0.020 0.000 0.758 338 E CB 2.539 32.252 29.700 0.022 0.000 1.213 338 E HN 0.135 nan 8.360 nan 0.000 0.426 339 T N 0.500 114.780 114.554 -0.457 0.000 2.661 339 T HA 0.806 5.156 4.350 -0.000 0.000 0.305 339 T C -1.371 173.167 174.700 -0.269 0.000 1.441 339 T CA 0.246 61.990 62.100 -0.593 0.000 0.999 339 T CB 1.752 70.561 68.868 -0.099 0.000 1.650 339 T HN 0.866 nan 8.240 nan 0.000 0.489 340 G N 1.526 110.366 108.800 0.066 0.000 2.326 340 G HA2 0.281 4.240 3.960 -0.000 0.000 0.413 340 G HA3 0.281 4.240 3.960 -0.000 0.000 0.413 340 G C -1.788 173.269 174.900 0.262 0.000 1.444 340 G CA -0.509 44.789 45.100 0.329 0.000 1.002 340 G HN 0.882 nan 8.290 nan 0.000 0.649 341 N N 0.617 119.125 118.700 -0.319 0.000 2.511 341 N HA 0.326 5.066 4.740 -0.000 0.000 0.249 341 N C -0.084 175.135 175.510 -0.485 0.000 0.971 341 N CA -0.694 52.042 53.050 -0.522 0.000 0.938 341 N CB 0.908 38.626 38.487 -1.282 0.000 1.131 341 N HN 0.574 nan 8.380 nan 0.000 0.505 342 N N 2.900 121.356 118.700 -0.407 0.000 2.411 342 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 342 N C 0.023 175.033 175.510 -0.832 0.000 1.266 342 N CA 0.705 53.225 53.050 -0.884 0.000 0.889 342 N CB 0.092 38.252 38.487 -0.545 0.000 1.069 342 N HN 0.724 nan 8.380 nan 0.000 0.476 343 R N 1.982 121.732 120.500 -1.249 0.000 3.922 343 R HA -0.202 4.138 4.340 -0.000 0.000 0.447 343 R C 0.070 175.909 176.300 -0.769 0.000 1.035 343 R CA 0.666 55.895 56.100 -1.452 0.000 1.289 343 R CB -2.060 27.778 30.300 -0.770 0.000 1.906 343 R HN 0.700 nan 8.270 nan 0.000 0.540 344 L N 0.350 121.212 121.223 -0.602 0.000 3.795 344 L HA -0.239 4.101 4.340 -0.000 0.000 0.489 344 L C 1.410 178.151 176.870 -0.216 0.000 1.259 344 L CA 1.155 55.778 54.840 -0.361 0.000 0.765 344 L CB -1.326 40.681 42.059 -0.086 0.000 1.519 344 L HN 0.527 nan 8.230 nan 0.000 0.842 345 T N -4.018 110.384 114.554 -0.253 0.000 3.081 345 T HA 0.307 4.657 4.350 -0.000 0.000 0.250 345 T C 0.685 175.321 174.700 -0.108 0.000 1.100 345 T CA -0.039 61.970 62.100 -0.152 0.000 1.038 345 T CB 0.163 68.932 68.868 -0.166 0.000 0.962 345 T HN 0.365 nan 8.240 nan 0.000 0.516 346 I N 3.124 123.619 120.570 -0.125 0.000 2.304 346 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 346 I C -0.525 175.604 176.117 0.020 0.000 1.018 346 I CA -0.964 60.314 61.300 -0.037 0.000 1.260 346 I CB 0.886 38.898 38.000 0.020 0.000 1.390 346 I HN 0.047 nan 8.210 nan 0.000 0.475 347 D N 6.923 127.337 120.400 0.024 0.000 2.488 347 D HA -0.044 4.596 4.640 -0.000 0.000 0.238 347 D C 0.547 176.887 176.300 0.067 0.000 1.138 347 D CA 0.606 54.633 54.000 0.045 0.000 0.873 347 D CB 0.290 41.109 40.800 0.032 0.000 1.183 347 D HN 0.463 nan 8.370 nan 0.000 0.458 348 N N 1.316 120.075 118.700 0.099 0.000 2.721 348 N HA -0.278 4.461 4.740 -0.000 0.000 0.249 348 N C 0.752 176.303 175.510 0.068 0.000 1.072 348 N CA 0.222 53.340 53.050 0.114 0.000 0.710 348 N CB -1.563 36.972 38.487 0.079 0.000 0.993 348 N HN 0.478 nan 8.380 nan 0.000 0.547 349 F N -0.396 119.470 119.950 -0.141 0.000 2.120 349 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 349 F C 1.919 177.509 175.800 -0.350 0.000 1.095 349 F CA 1.938 59.733 58.000 -0.341 0.000 1.249 349 F CB -0.306 38.317 39.000 -0.627 0.000 0.995 349 F HN 0.272 nan 8.300 nan 0.000 0.480 350 W N 0.380 121.621 121.300 -0.097 0.000 2.379 350 W HA -0.128 4.531 4.660 -0.000 0.000 0.307 350 W C 2.914 179.336 176.519 -0.162 0.000 1.200 350 W CA 2.193 59.346 57.345 -0.320 0.000 1.297 350 W CB -1.250 28.043 29.460 -0.278 0.000 1.140 350 W HN 0.087 nan 8.180 nan 0.000 0.507 351 T N -2.469 112.205 114.554 0.201 0.000 2.937 351 T HA -0.026 4.324 4.350 -0.000 0.000 0.260 351 T C 1.440 176.168 174.700 0.047 0.000 1.051 351 T CA 1.311 63.523 62.100 0.187 0.000 1.141 351 T CB -0.365 68.610 68.868 0.178 0.000 0.879 351 T HN 0.161 nan 8.240 nan 0.000 0.459 352 E N 0.385 120.567 120.200 -0.030 0.000 2.140 352 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 352 E C 2.294 178.815 176.600 -0.131 0.000 0.973 352 E CA 0.298 56.664 56.400 -0.056 0.000 0.829 352 E CB 0.236 29.917 29.700 -0.031 0.000 0.781 352 E HN 0.223 nan 8.360 nan 0.000 0.466 353 R N -0.324 119.992 120.500 -0.306 0.000 2.335 353 R HA 0.173 4.513 4.340 -0.000 0.000 0.210 353 R C 1.444 177.481 176.300 -0.440 0.000 0.892 353 R CA 0.141 56.018 56.100 -0.373 0.000 1.048 353 R CB 0.361 30.416 30.300 -0.407 0.000 1.067 353 R HN 0.125 nan 8.270 nan 0.000 0.524 354 L N -0.553 120.391 121.223 -0.466 0.000 2.670 354 L HA 0.189 4.529 4.340 -0.000 0.000 0.177 354 L C 1.760 178.650 176.870 0.034 0.000 1.181 354 L CA 0.736 55.436 54.840 -0.234 0.000 0.856 354 L CB -0.814 41.067 42.059 -0.297 0.000 1.205 354 L HN -0.026 nan 8.230 nan 0.000 0.506 355 L N 0.154 121.482 121.223 0.175 0.000 2.017 355 L HA 0.038 4.377 4.340 -0.000 0.000 0.208 355 L C 2.164 179.099 176.870 0.108 0.000 1.073 355 L CA 2.275 57.264 54.840 0.249 0.000 0.745 355 L CB -1.330 40.952 42.059 0.373 0.000 0.894 355 L HN 0.357 nan 8.230 nan 0.000 0.432 356 G N -0.354 108.482 108.800 0.060 0.000 2.514 356 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 356 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 356 G C -0.633 174.275 174.900 0.013 0.000 1.198 356 G CA 1.004 46.120 45.100 0.026 0.000 0.780 356 G HN 0.387 nan 8.290 nan 0.000 0.565 357 P HA 0.056 nan 4.420 nan 0.000 0.219 357 P C 1.858 179.163 177.300 0.008 0.000 1.150 357 P CA 0.527 63.625 63.100 -0.004 0.000 0.814 357 P CB -0.005 31.685 31.700 -0.017 0.000 0.787 358 I N -1.221 119.366 120.570 0.028 0.000 2.315 358 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 358 I C 1.720 177.852 176.117 0.025 0.000 1.117 358 I CA 1.469 62.791 61.300 0.037 0.000 1.404 358 I CB -0.423 37.623 38.000 0.078 0.000 1.071 358 I HN -0.089 nan 8.210 nan 0.000 0.419 359 S N 0.390 116.106 115.700 0.027 0.000 2.558 359 S HA 0.164 4.633 4.470 -0.000 0.000 0.217 359 S C 1.949 176.552 174.600 0.005 0.000 0.975 359 S CA 0.620 58.829 58.200 0.015 0.000 0.912 359 S CB 0.176 63.387 63.200 0.018 0.000 0.776 359 S HN 0.461 nan 8.310 nan 0.000 0.526 360 A N 1.001 123.822 122.820 0.003 0.000 2.167 360 A HA 0.138 4.457 4.320 -0.000 0.000 0.214 360 A C 0.609 178.188 177.584 -0.007 0.000 1.151 360 A CA 0.510 52.546 52.037 -0.003 0.000 0.735 360 A CB -0.030 18.967 19.000 -0.004 0.000 0.802 360 A HN 0.458 nan 8.150 nan 0.000 0.467 361 D N -3.083 117.311 120.400 -0.008 0.000 2.896 361 D HA 0.600 5.240 4.640 -0.000 0.000 0.241 361 D C 0.817 177.112 176.300 -0.008 0.000 1.188 361 D CA 0.112 54.104 54.000 -0.012 0.000 0.879 361 D CB 1.587 42.374 40.800 -0.022 0.000 1.553 361 D HN -0.020 nan 8.370 nan 0.000 0.515 362 A N 3.186 126.003 122.820 -0.004 0.000 1.908 362 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 362 A C 1.606 179.199 177.584 0.015 0.000 1.181 362 A CA 1.735 53.776 52.037 0.008 0.000 0.627 362 A CB -0.458 18.547 19.000 0.009 0.000 0.818 362 A HN 0.733 nan 8.150 nan 0.000 0.445 363 D N -0.060 120.341 120.400 0.001 0.000 2.084 363 D HA -0.025 4.615 4.640 -0.000 0.000 0.196 363 D C 2.298 178.585 176.300 -0.022 0.000 0.985 363 D CA 1.578 55.575 54.000 -0.006 0.000 0.826 363 D CB -0.643 40.142 40.800 -0.025 0.000 0.978 363 D HN 0.406 nan 8.370 nan 0.000 0.456 364 A N 1.101 123.902 122.820 -0.031 0.000 1.948 364 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 364 A C 2.267 179.840 177.584 -0.019 0.000 1.177 364 A CA 2.488 54.504 52.037 -0.035 0.000 0.636 364 A CB -0.716 18.265 19.000 -0.033 0.000 0.815 364 A HN 0.335 nan 8.150 nan 0.000 0.449 365 S N -0.211 115.484 115.700 -0.008 0.000 2.507 365 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 365 S C 1.179 175.770 174.600 -0.015 0.000 0.988 365 S CA 1.107 59.307 58.200 0.000 0.000 0.944 365 S CB -0.411 62.792 63.200 0.006 0.000 0.762 365 S HN 0.687 nan 8.310 nan 0.000 0.526 366 E N 1.406 121.587 120.200 -0.032 0.000 2.494 366 E HA 0.180 4.529 4.350 -0.000 0.000 0.193 366 E C 0.563 177.090 176.600 -0.122 0.000 1.074 366 E CA -0.177 56.164 56.400 -0.098 0.000 0.867 366 E CB -0.330 29.318 29.700 -0.086 0.000 0.924 366 E HN 0.833 nan 8.360 nan 0.000 0.502 367 I N -2.318 118.210 120.570 -0.070 0.000 2.813 367 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 367 I C 1.158 177.243 176.117 -0.053 0.000 1.196 367 I CA -0.233 61.024 61.300 -0.072 0.000 1.421 367 I CB 1.045 39.011 38.000 -0.057 0.000 1.365 367 I HN -0.217 nan 8.210 nan 0.000 0.591 368 A N 4.722 127.508 122.820 -0.056 0.000 1.984 368 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 368 A C 0.557 178.263 177.584 0.203 0.000 1.173 368 A CA 0.952 53.021 52.037 0.054 0.000 0.673 368 A CB -0.306 18.764 19.000 0.117 0.000 0.830 368 A HN 0.931 nan 8.150 nan 0.000 0.453 369 Y N -4.570 115.778 120.300 0.079 0.000 2.656 369 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 369 Y C -1.223 174.751 175.900 0.122 0.000 1.179 369 Y CA -1.618 56.542 58.100 0.100 0.000 1.050 369 Y CB 1.067 39.574 38.460 0.079 0.000 1.308 369 Y HN 0.212 nan 8.280 nan 0.000 0.456 370 V N 3.934 124.052 119.914 0.341 0.000 2.623 370 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 370 V C -1.508 174.740 176.094 0.256 0.000 1.054 370 V CA -0.808 61.657 62.300 0.275 0.000 0.882 370 V CB 1.753 33.776 31.823 0.333 0.000 1.002 370 V HN 0.993 nan 8.190 nan 0.000 0.424 371 M N 7.491 127.223 119.600 0.220 0.000 2.311 371 M HA 0.716 5.195 4.480 -0.000 0.000 0.325 371 M C -1.023 175.381 176.300 0.172 0.000 1.061 371 M CA -0.705 54.661 55.300 0.110 0.000 0.957 371 M CB 1.775 34.471 32.600 0.160 0.000 1.646 371 M HN 0.740 nan 8.290 nan 0.000 0.434 372 V N 2.600 122.628 119.914 0.189 0.000 2.713 372 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 372 V C -0.345 175.980 176.094 0.385 0.000 1.052 372 V CA -0.711 61.803 62.300 0.356 0.000 0.967 372 V CB 1.637 33.829 31.823 0.615 0.000 1.019 372 V HN 1.033 nan 8.190 nan 0.000 0.459 373 W N 3.492 124.786 121.300 -0.011 0.000 1.833 373 W HA 0.394 5.053 4.660 -0.001 0.000 0.390 373 W C 0.921 177.601 176.519 0.269 0.000 1.680 373 W CA -0.602 56.690 57.345 -0.089 0.000 1.828 373 W CB 1.045 30.178 29.460 -0.545 0.000 1.357 373 W HN 0.925 nan 8.180 nan 0.000 0.720 374 R N 2.097 122.431 120.500 -0.275 0.000 2.679 374 R HA 0.112 4.452 4.340 -0.000 0.000 0.269 374 R C -0.802 175.740 176.300 0.403 0.000 1.076 374 R CA -0.195 55.803 56.100 -0.171 0.000 1.160 374 R CB 0.146 30.217 30.300 -0.383 0.000 1.054 374 R HN 0.271 nan 8.270 nan 0.000 0.507 375 N N 0.695 119.596 118.700 0.336 0.000 3.105 375 N HA 0.205 4.945 4.740 -0.000 0.000 0.256 375 N C -0.846 174.860 175.510 0.326 0.000 1.174 375 N CA -0.122 53.167 53.050 0.399 0.000 1.030 375 N CB 1.387 40.089 38.487 0.359 0.000 1.305 375 N HN 0.723 nan 8.380 nan 0.000 0.509 376 A N 1.563 124.535 122.820 0.253 0.000 2.565 376 A HA -0.034 4.286 4.320 -0.000 0.000 0.237 376 A C 0.802 178.286 177.584 -0.166 0.000 1.053 376 A CA -0.113 51.920 52.037 -0.006 0.000 0.755 376 A CB 0.043 19.047 19.000 0.006 0.000 0.980 376 A HN 0.617 nan 8.150 nan 0.000 0.506 377 N N 2.103 120.560 118.700 -0.405 0.000 2.431 377 N HA 0.018 4.758 4.740 -0.000 0.000 0.265 377 N C 0.870 176.219 175.510 -0.269 0.000 1.184 377 N CA -0.382 52.450 53.050 -0.364 0.000 0.943 377 N CB 0.560 38.793 38.487 -0.422 0.000 1.080 377 N HN 0.639 nan 8.380 nan 0.000 0.477 378 L N 6.132 127.191 121.223 -0.274 0.000 2.046 378 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 378 L C 2.231 179.020 176.870 -0.135 0.000 1.077 378 L CA 1.940 56.663 54.840 -0.196 0.000 0.747 378 L CB -0.856 41.056 42.059 -0.245 0.000 0.896 378 L HN 0.713 nan 8.230 nan 0.000 0.432 379 A N -0.403 122.340 122.820 -0.128 0.000 1.933 379 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 379 A C 2.539 180.073 177.584 -0.083 0.000 1.175 379 A CA 1.814 53.805 52.037 -0.077 0.000 0.628 379 A CB -0.564 18.406 19.000 -0.050 0.000 0.814 379 A HN 0.534 nan 8.150 nan 0.000 0.444 380 R N -0.402 120.026 120.500 -0.120 0.000 2.066 380 R HA -0.006 4.333 4.340 -0.000 0.000 0.224 380 R C 1.717 177.950 176.300 -0.112 0.000 1.122 380 R CA 1.442 57.471 56.100 -0.118 0.000 0.974 380 R CB -0.151 30.051 30.300 -0.163 0.000 0.871 380 R HN 0.562 nan 8.270 nan 0.000 0.435 381 E N -0.140 119.980 120.200 -0.134 0.000 2.400 381 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 381 E C -0.028 176.524 176.600 -0.081 0.000 1.012 381 E CA 0.071 56.404 56.400 -0.111 0.000 0.875 381 E CB 0.696 30.318 29.700 -0.131 0.000 0.859 381 E HN 0.140 nan 8.360 nan 0.000 0.498 382 K N -0.531 119.823 120.400 -0.077 0.000 3.533 382 K HA -0.119 4.201 4.320 -0.000 0.000 0.289 382 K C -0.054 176.517 176.600 -0.048 0.000 1.317 382 K CA 1.194 57.447 56.287 -0.056 0.000 0.967 382 K CB -2.121 30.351 32.500 -0.046 0.000 1.323 382 K HN 0.345 nan 8.250 nan 0.000 0.477 383 S N -0.818 114.850 115.700 -0.053 0.000 2.625 383 S HA 0.590 5.059 4.470 -0.000 0.000 0.271 383 S C -0.919 173.664 174.600 -0.028 0.000 1.161 383 S CA -1.103 57.073 58.200 -0.040 0.000 0.820 383 S CB 2.498 65.670 63.200 -0.047 0.000 1.137 383 S HN 0.104 nan 8.310 nan 0.000 0.470 384 E N 0.898 121.095 120.200 -0.005 0.000 2.194 384 E HA 0.338 4.687 4.350 -0.000 0.000 0.284 384 E C -0.641 175.943 176.600 -0.026 0.000 1.035 384 E CA -0.134 56.302 56.400 0.060 0.000 0.836 384 E CB 0.953 30.729 29.700 0.127 0.000 1.070 384 E HN 0.512 nan 8.360 nan 0.000 0.401 385 Q N 4.618 124.442 119.800 0.041 0.000 2.275 385 Q HA 0.410 4.750 4.340 -0.000 0.000 0.258 385 Q C -1.839 174.195 176.000 0.056 0.000 0.960 385 Q CA -0.633 55.110 55.803 -0.099 0.000 0.801 385 Q CB 0.707 29.447 28.738 0.003 0.000 1.302 385 Q HN 0.529 nan 8.270 nan 0.000 0.433 386 F N 0.834 120.587 119.950 -0.328 0.000 2.703 386 F HA 0.583 5.110 4.527 -0.000 0.000 0.308 386 F C -1.566 173.967 175.800 -0.445 0.000 1.126 386 F CA -0.925 56.991 58.000 -0.139 0.000 0.959 386 F CB 0.826 39.867 39.000 0.068 0.000 1.297 386 F HN 0.325 nan 8.300 nan 0.000 0.441 387 F N 0.933 121.133 119.950 0.417 0.000 2.831 387 F HA 0.665 5.192 4.527 -0.000 0.000 0.334 387 F C 0.825 176.867 175.800 0.403 0.000 1.071 387 F CA 0.105 58.289 58.000 0.308 0.000 1.172 387 F CB 0.849 40.078 39.000 0.381 0.000 1.054 387 F HN 0.775 nan 8.300 nan 0.000 0.572 388 A N 1.558 124.648 122.820 0.449 0.000 2.337 388 A HA 0.753 5.073 4.320 -0.000 0.000 0.331 388 A C -2.508 175.077 177.584 0.002 0.000 1.137 388 A CA -1.761 50.306 52.037 0.050 0.000 0.807 388 A CB 0.737 19.444 19.000 -0.488 0.000 1.250 388 A HN -0.160 nan 8.150 nan 0.000 0.468 389 P HA 0.580 nan 4.420 nan 0.000 0.279 389 P C -1.021 176.148 177.300 -0.218 0.000 1.282 389 P CA -0.019 62.888 63.100 -0.323 0.000 0.788 389 P CB 0.481 31.976 31.700 -0.342 0.000 1.139 390 F N -4.610 115.280 119.950 -0.100 0.000 2.664 390 F HA 0.730 5.257 4.527 -0.000 0.000 0.317 390 F C -3.025 172.775 175.800 -0.001 0.000 1.108 390 F CA -3.525 54.458 58.000 -0.027 0.000 0.957 390 F CB -0.466 38.534 39.000 -0.000 0.000 1.365 390 F HN -0.009 nan 8.300 nan 0.000 0.475 391 P HA 0.284 nan 4.420 nan 0.000 0.264 391 P C 0.669 178.056 177.300 0.144 0.000 1.193 391 P CA 1.683 64.863 63.100 0.132 0.000 0.763 391 P CB 0.807 32.579 31.700 0.119 0.000 0.810 392 G N 1.316 110.135 108.800 0.032 0.000 2.241 392 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 392 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 392 G C 0.335 175.200 174.900 -0.057 0.000 0.998 392 G CA -0.374 44.742 45.100 0.025 0.000 0.621 392 G HN 0.616 nan 8.290 nan 0.000 0.519 393 Q N 0.882 120.506 119.800 -0.293 0.000 2.392 393 Q HA 0.559 4.899 4.340 -0.000 0.000 0.262 393 Q C 1.851 177.749 176.000 -0.171 0.000 1.003 393 Q CA 0.751 56.279 55.803 -0.459 0.000 0.888 393 Q CB 1.062 29.121 28.738 -1.133 0.000 1.260 393 Q HN 0.768 nan 8.270 nan 0.000 0.435 394 A N 3.043 125.818 122.820 -0.075 0.000 1.948 394 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 394 A C 1.650 179.260 177.584 0.043 0.000 1.177 394 A CA 2.433 54.471 52.037 0.001 0.000 0.636 394 A CB -0.696 18.316 19.000 0.020 0.000 0.815 394 A HN 0.846 nan 8.150 nan 0.000 0.449 395 T N -3.600 110.998 114.554 0.073 0.000 3.144 395 T HA 0.531 4.881 4.350 -0.000 0.000 0.249 395 T C 1.518 176.362 174.700 0.241 0.000 1.089 395 T CA 0.900 63.128 62.100 0.214 0.000 0.989 395 T CB 0.092 69.168 68.868 0.346 0.000 0.992 395 T HN 0.515 nan 8.240 nan 0.000 0.540 396 A N 2.534 125.409 122.820 0.092 0.000 1.908 396 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 396 A C 2.144 179.813 177.584 0.141 0.000 1.181 396 A CA 1.788 53.871 52.037 0.076 0.000 0.627 396 A CB -0.712 18.284 19.000 -0.006 0.000 0.818 396 A HN 0.486 nan 8.150 nan 0.000 0.445 397 D N -0.616 119.854 120.400 0.116 0.000 2.144 397 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 397 D C 1.572 177.955 176.300 0.138 0.000 0.978 397 D CA 1.525 55.587 54.000 0.102 0.000 0.833 397 D CB -0.443 40.401 40.800 0.074 0.000 0.961 397 D HN 0.569 nan 8.370 nan 0.000 0.470 398 D N -0.649 119.874 120.400 0.206 0.000 2.144 398 D HA -0.166 4.473 4.640 -0.000 0.000 0.200 398 D C 1.752 178.240 176.300 0.313 0.000 0.978 398 D CA 0.479 54.639 54.000 0.267 0.000 0.833 398 D CB -0.135 40.867 40.800 0.336 0.000 0.961 398 D HN 0.043 nan 8.370 nan 0.000 0.470 399 F N 1.299 121.288 119.950 0.064 0.000 2.186 399 F HA -0.000 4.526 4.527 -0.000 0.000 0.299 399 F C 1.962 177.711 175.800 -0.085 0.000 1.090 399 F CA 1.251 59.070 58.000 -0.302 0.000 1.307 399 F CB -0.064 38.557 39.000 -0.633 0.000 1.019 399 F HN -0.138 nan 8.300 nan 0.000 0.489 400 K N -0.153 120.238 120.400 -0.015 0.000 2.097 400 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 400 K C 2.170 178.745 176.600 -0.041 0.000 1.049 400 K CA 1.558 57.801 56.287 -0.073 0.000 0.933 400 K CB -0.201 32.300 32.500 0.001 0.000 0.717 400 K HN 0.264 nan 8.250 nan 0.000 0.442 401 R N -0.284 120.227 120.500 0.019 0.000 2.115 401 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 401 R C 2.168 178.474 176.300 0.010 0.000 1.100 401 R CA 0.939 57.047 56.100 0.014 0.000 0.980 401 R CB -0.255 30.078 30.300 0.056 0.000 0.875 401 R HN 0.181 nan 8.270 nan 0.000 0.445 402 F N 0.789 120.669 119.950 -0.117 0.000 2.102 402 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 402 F C 2.243 177.898 175.800 -0.242 0.000 1.105 402 F CA 1.427 59.355 58.000 -0.121 0.000 1.239 402 F CB -0.520 38.435 39.000 -0.074 0.000 0.991 402 F HN -0.014 nan 8.300 nan 0.000 0.474 403 Y N 1.497 121.445 120.300 -0.586 0.000 2.165 403 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 403 Y C 2.289 177.836 175.900 -0.588 0.000 1.155 403 Y CA 2.251 59.780 58.100 -0.952 0.000 1.164 403 Y CB -0.956 36.717 38.460 -1.312 0.000 0.978 403 Y HN 0.282 nan 8.280 nan 0.000 0.513 404 Q N 0.202 119.665 119.800 -0.562 0.000 2.436 404 Q HA -0.048 4.292 4.340 -0.000 0.000 0.209 404 Q C 0.989 176.769 176.000 -0.367 0.000 0.965 404 Q CA 0.578 56.072 55.803 -0.515 0.000 0.910 404 Q CB -0.109 28.470 28.738 -0.264 0.000 0.980 404 Q HN 0.332 nan 8.270 nan 0.000 0.491 405 S N 0.499 116.005 115.700 -0.324 0.000 2.552 405 S HA -0.081 4.389 4.470 -0.000 0.000 0.289 405 S C 1.094 175.566 174.600 -0.213 0.000 1.304 405 S CA -0.115 57.948 58.200 -0.228 0.000 1.063 405 S CB 1.055 64.115 63.200 -0.233 0.000 0.848 405 S HN 0.221 nan 8.310 nan 0.000 0.499 406 E N 3.167 123.290 120.200 -0.127 0.000 2.204 406 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 406 E C 1.981 178.608 176.600 0.046 0.000 0.989 406 E CA 1.187 57.554 56.400 -0.056 0.000 0.824 406 E CB -0.466 29.217 29.700 -0.028 0.000 0.756 406 E HN 0.654 nan 8.360 nan 0.000 0.477 407 V N 0.529 120.432 119.914 -0.018 0.000 2.307 407 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 407 V C 1.328 177.487 176.094 0.108 0.000 1.045 407 V CA 1.009 63.320 62.300 0.017 0.000 1.024 407 V CB -0.152 31.642 31.823 -0.048 0.000 0.651 407 V HN 0.250 nan 8.190 nan 0.000 0.449 408 V N 2.339 122.215 119.914 -0.063 0.000 2.488 408 V HA 0.238 4.358 4.120 -0.000 0.000 0.277 408 V C -0.166 175.933 176.094 0.008 0.000 1.046 408 V CA 0.012 62.255 62.300 -0.094 0.000 0.986 408 V CB 0.860 32.393 31.823 -0.484 0.000 0.989 408 V HN 0.227 nan 8.190 nan 0.000 0.475 409 L N 5.656 126.960 121.223 0.136 0.000 2.296 409 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 409 L C -0.464 176.641 176.870 0.391 0.000 1.023 409 L CA -0.223 54.712 54.840 0.158 0.000 0.812 409 L CB 1.256 43.333 42.059 0.031 0.000 1.223 409 L HN 0.424 nan 8.230 nan 0.000 0.421 410 F N 0.645 120.654 119.950 0.097 0.000 2.377 410 F HA 0.227 4.754 4.527 -0.000 0.000 0.335 410 F C 1.689 177.554 175.800 0.109 0.000 1.099 410 F CA -0.811 57.287 58.000 0.163 0.000 1.072 410 F CB 0.545 39.680 39.000 0.225 0.000 1.417 410 F HN 0.547 nan 8.300 nan 0.000 0.495 411 E N 0.380 120.752 120.200 0.286 0.000 2.085 411 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 411 E C 1.362 178.067 176.600 0.176 0.000 0.994 411 E CA 1.766 58.278 56.400 0.188 0.000 0.801 411 E CB -0.155 29.659 29.700 0.189 0.000 0.743 411 E HN 0.677 nan 8.360 nan 0.000 0.453 412 D N 0.003 120.524 120.400 0.202 0.000 2.310 412 D HA -0.169 4.470 4.640 -0.000 0.000 0.212 412 D C 0.806 177.167 176.300 0.102 0.000 0.965 412 D CA 0.869 54.957 54.000 0.147 0.000 0.879 412 D CB -0.227 40.667 40.800 0.157 0.000 0.921 412 D HN 0.389 nan 8.370 nan 0.000 0.510 413 E N -0.212 120.049 120.200 0.102 0.000 2.526 413 E HA 0.234 4.584 4.350 -0.000 0.000 0.208 413 E C 0.288 176.878 176.600 -0.016 0.000 0.997 413 E CA -0.353 56.059 56.400 0.021 0.000 0.961 413 E CB 0.732 30.421 29.700 -0.017 0.000 1.030 413 E HN 0.230 nan 8.360 nan 0.000 0.483 414 L N 3.462 124.698 121.223 0.021 0.000 2.426 414 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 414 L C -1.611 175.246 176.870 -0.022 0.000 1.169 414 L CA -1.682 53.153 54.840 -0.008 0.000 0.836 414 L CB -0.125 41.950 42.059 0.026 0.000 1.112 414 L HN -0.029 nan 8.230 nan 0.000 0.465 415 P HA 0.238 nan 4.420 nan 0.000 0.277 415 P C -2.648 174.638 177.300 -0.022 0.000 1.276 415 P CA -1.580 61.501 63.100 -0.031 0.000 0.788 415 P CB -0.500 31.177 31.700 -0.037 0.000 1.114 416 P HA 0.243 nan 4.420 nan 0.000 0.277 416 P C 0.558 177.834 177.300 -0.040 0.000 1.354 416 P CA 0.102 63.205 63.100 0.004 0.000 0.891 416 P CB -0.106 31.611 31.700 0.028 0.000 1.058 417 L N 1.632 122.760 121.223 -0.158 0.000 2.395 417 L HA -0.044 4.295 4.340 -0.000 0.000 0.218 417 L C 0.744 177.400 176.870 -0.355 0.000 1.130 417 L CA 1.108 55.746 54.840 -0.337 0.000 0.826 417 L CB -0.409 41.290 42.059 -0.599 0.000 0.941 417 L HN 0.354 nan 8.230 nan 0.000 0.451 418 Y N -0.018 120.342 120.300 0.100 0.000 2.607 418 Y HA 0.210 4.760 4.550 -0.000 0.000 0.266 418 Y C 0.995 176.952 175.900 0.095 0.000 1.178 418 Y CA -0.734 57.441 58.100 0.125 0.000 1.226 418 Y CB -0.056 38.499 38.460 0.158 0.000 1.144 418 Y HN 0.165 nan 8.280 nan 0.000 0.528 419 R N 0.000 120.593 120.500 0.156 0.000 2.786 419 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 419 R CA 0.000 56.172 56.100 0.119 0.000 0.921 419 R CB 0.000 30.355 30.300 0.091 0.000 0.687 419 R HN 0.000 nan 8.270 nan 0.000 0.535