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 3hoc_1_B DATA FIRST_RESID 42 DATA SEQUENCE KKIQQNTFTR WCNEHLKCVS KRIANLQTDL SDGLRLIALL EVLSQKKMHR DATA SEQUENCE KHNQRPTFRQ MQLENVSVAL EFLDRESIKL VSIDSKAIVD GNLKLILGLI DATA SEQUENCE WTLILHYSIS MPMXXXXXXX XXXXQTPKQR LLGWIQNKLP QLPITNFSRD DATA SEQUENCE WQSGRALGAL VDSCAPGLCP DWDSWDASKP VTNAREAMQQ ADDWLGIPQV DATA SEQUENCE ITPEEIVDPN VDKHSVMTYL SQFPKAKL 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.559 176.600 -0.069 0.000 0.988 42 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 42 K CB 0.000 32.474 32.500 -0.042 0.000 1.064 43 K N 1.161 121.529 120.400 -0.054 0.000 2.444 43 K HA 0.501 4.817 4.320 -0.006 0.000 0.193 43 K C 1.869 178.431 176.600 -0.064 0.000 1.024 43 K CA 0.824 57.079 56.287 -0.052 0.000 1.077 43 K CB -0.830 31.653 32.500 -0.028 0.000 0.833 43 K HN 0.521 nan 8.250 nan 0.000 0.517 44 I N 0.560 121.086 120.570 -0.074 0.000 2.226 44 I HA -0.331 3.835 4.170 -0.006 0.000 0.245 44 I C 2.967 179.012 176.117 -0.121 0.000 1.100 44 I CA 1.883 63.140 61.300 -0.072 0.000 1.374 44 I CB -0.032 37.930 38.000 -0.064 0.000 1.057 44 I HN 0.594 nan 8.210 nan 0.000 0.413 45 Q N 1.072 120.738 119.800 -0.223 0.000 2.046 45 Q HA -0.290 4.047 4.340 -0.006 0.000 0.200 45 Q C 2.283 177.997 176.000 -0.475 0.000 0.975 45 Q CA 1.782 57.304 55.803 -0.468 0.000 0.836 45 Q CB -0.129 28.253 28.738 -0.594 0.000 0.896 45 Q HN 0.491 nan 8.270 nan 0.000 0.428 46 Q N -0.269 119.379 119.800 -0.252 0.000 2.119 46 Q HA -0.184 4.152 4.340 -0.006 0.000 0.201 46 Q C 1.553 177.566 176.000 0.021 0.000 0.972 46 Q CA 1.508 57.254 55.803 -0.094 0.000 0.847 46 Q CB 0.044 28.755 28.738 -0.045 0.000 0.903 46 Q HN 0.427 nan 8.270 nan 0.000 0.433 47 N N -0.192 118.510 118.700 0.004 0.000 2.069 47 N HA -0.122 4.614 4.740 -0.006 0.000 0.191 47 N C 1.695 177.279 175.510 0.122 0.000 1.031 47 N CA 2.070 55.152 53.050 0.054 0.000 0.852 47 N CB -0.681 37.822 38.487 0.027 0.000 1.018 47 N HN 0.238 nan 8.380 nan 0.000 0.423 48 T N 0.951 115.581 114.554 0.125 0.000 2.777 48 T HA -0.009 4.337 4.350 -0.006 0.000 0.266 48 T C 1.580 176.556 174.700 0.460 0.000 1.040 48 T CA 0.633 62.880 62.100 0.246 0.000 1.141 48 T CB -0.275 68.715 68.868 0.204 0.000 0.868 48 T HN 0.060 nan 8.240 nan 0.000 0.444 49 F N 2.071 122.109 119.950 0.147 0.000 2.171 49 F HA -0.069 4.455 4.527 -0.005 0.000 0.300 49 F C 2.795 178.745 175.800 0.249 0.000 1.090 49 F CA 0.627 58.745 58.000 0.197 0.000 1.293 49 F CB -1.702 37.376 39.000 0.130 0.000 1.013 49 F HN 0.135 nan 8.300 nan 0.000 0.486 50 T N 0.082 114.854 114.554 0.363 0.000 2.708 50 T HA -0.171 4.175 4.350 -0.006 0.000 0.266 50 T C 2.167 176.997 174.700 0.216 0.000 1.037 50 T CA 1.336 63.580 62.100 0.240 0.000 1.146 50 T CB -0.176 68.785 68.868 0.156 0.000 0.865 50 T HN 0.200 nan 8.240 nan 0.000 0.435 51 R N -0.536 120.099 120.500 0.225 0.000 2.075 51 R HA -0.081 4.255 4.340 -0.006 0.000 0.232 51 R C 2.280 178.712 176.300 0.220 0.000 1.126 51 R CA 1.401 57.610 56.100 0.182 0.000 0.963 51 R CB -0.426 29.976 30.300 0.171 0.000 0.858 51 R HN 0.452 nan 8.270 nan 0.000 0.435 52 W N 1.302 122.690 121.300 0.146 0.000 2.333 52 W HA -0.264 4.393 4.660 -0.004 0.000 0.316 52 W C 2.171 178.814 176.519 0.207 0.000 1.215 52 W CA 1.248 58.690 57.345 0.162 0.000 1.278 52 W CB -0.519 29.032 29.460 0.151 0.000 1.154 52 W HN 0.021 nan 8.180 nan 0.000 0.486 53 C N 0.834 120.317 119.300 0.304 0.000 2.413 53 C HA -0.247 4.209 4.460 -0.006 0.000 0.276 53 C C 2.445 177.423 174.990 -0.020 0.000 1.236 53 C CA 1.598 60.665 59.018 0.083 0.000 1.735 53 C CB -1.637 26.199 27.740 0.160 0.000 2.031 53 C HN 0.427 nan 8.230 nan 0.000 0.474 54 N N 0.729 119.439 118.700 0.016 0.000 2.223 54 N HA -0.100 4.637 4.740 -0.006 0.000 0.185 54 N C 1.672 177.119 175.510 -0.106 0.000 1.016 54 N CA 0.940 53.972 53.050 -0.029 0.000 0.863 54 N CB -0.482 38.008 38.487 0.005 0.000 0.983 54 N HN 0.547 nan 8.380 nan 0.000 0.429 55 E N 0.290 120.384 120.200 -0.177 0.000 2.085 55 E HA -0.155 4.192 4.350 -0.006 0.000 0.194 55 E C 1.571 177.900 176.600 -0.451 0.000 0.994 55 E CA 1.181 57.382 56.400 -0.331 0.000 0.801 55 E CB -0.367 29.054 29.700 -0.465 0.000 0.743 55 E HN 0.612 nan 8.360 nan 0.000 0.453 56 H N -0.328 118.522 119.070 -0.366 0.000 2.482 56 H HA 0.129 4.681 4.556 -0.007 0.000 0.286 56 H C 1.952 177.134 175.328 -0.242 0.000 1.017 56 H CA 0.533 56.366 56.048 -0.359 0.000 1.322 56 H CB 0.051 29.491 29.762 -0.537 0.000 1.426 56 H HN 0.014 nan 8.280 nan 0.000 0.546 57 L N 0.354 121.520 121.223 -0.095 0.000 2.554 57 L HA 0.019 4.355 4.340 -0.006 0.000 0.226 57 L C 0.470 177.291 176.870 -0.081 0.000 1.137 57 L CA 0.190 54.982 54.840 -0.081 0.000 0.863 57 L CB -0.089 41.934 42.059 -0.061 0.000 0.985 57 L HN 0.099 nan 8.230 nan 0.000 0.451 58 K N -0.591 119.749 120.400 -0.100 0.000 2.524 58 K HA -0.050 4.266 4.320 -0.006 0.000 0.279 58 K C 0.895 177.448 176.600 -0.078 0.000 0.993 58 K CA 0.288 56.522 56.287 -0.088 0.000 1.030 58 K CB 0.512 32.947 32.500 -0.107 0.000 0.891 58 K HN 0.224 nan 8.250 nan 0.000 0.488 59 C N 0.171 119.434 119.300 -0.062 0.000 5.880 59 C HA -0.225 4.231 4.460 -0.006 0.000 0.324 59 C C 1.896 176.856 174.990 -0.050 0.000 2.398 59 C CA 0.839 59.824 59.018 -0.054 0.000 2.160 59 C CB -2.293 25.412 27.740 -0.058 0.000 3.197 59 C HN 0.833 nan 8.230 nan 0.000 0.289 60 V N 0.340 120.220 119.914 -0.057 0.000 3.590 60 V HA 0.511 4.627 4.120 -0.006 0.000 0.265 60 V C 0.565 176.630 176.094 -0.048 0.000 1.239 60 V CA 1.977 64.244 62.300 -0.054 0.000 1.117 60 V CB 0.476 32.260 31.823 -0.065 0.000 0.818 60 V HN 1.783 nan 8.190 nan 0.000 0.451 61 S N -1.222 114.451 115.700 -0.046 0.000 2.643 61 S HA 0.580 5.046 4.470 -0.006 0.000 0.266 61 S C -0.289 174.292 174.600 -0.032 0.000 1.130 61 S CA -0.160 58.017 58.200 -0.037 0.000 0.817 61 S CB 0.900 64.076 63.200 -0.040 0.000 1.107 61 S HN 1.192 nan 8.310 nan 0.000 0.471 62 K N 1.361 121.746 120.400 -0.024 0.000 2.485 62 K HA 0.426 4.742 4.320 -0.006 0.000 0.277 62 K C 0.659 177.249 176.600 -0.017 0.000 0.990 62 K CA 0.494 56.770 56.287 -0.018 0.000 0.994 62 K CB -0.488 32.005 32.500 -0.012 0.000 0.906 62 K HN 0.997 nan 8.250 nan 0.000 0.488 63 R N 0.799 121.291 120.500 -0.013 0.000 2.707 63 R HA 0.422 4.758 4.340 -0.006 0.000 0.270 63 R C -0.344 175.959 176.300 0.004 0.000 1.083 63 R CA -0.604 55.491 56.100 -0.008 0.000 1.182 63 R CB 0.244 30.540 30.300 -0.006 0.000 1.084 63 R HN 0.540 nan 8.270 nan 0.000 0.528 64 I N 1.771 122.350 120.570 0.016 0.000 2.416 64 I HA 0.084 4.250 4.170 -0.006 0.000 0.288 64 I C 0.904 177.040 176.117 0.032 0.000 1.051 64 I CA 0.075 61.392 61.300 0.028 0.000 1.375 64 I CB 1.614 39.642 38.000 0.047 0.000 1.407 64 I HN 0.900 nan 8.210 nan 0.000 0.516 65 A N 5.183 128.019 122.820 0.027 0.000 2.014 65 A HA 0.131 4.447 4.320 -0.006 0.000 0.210 65 A C 0.773 178.376 177.584 0.032 0.000 1.188 65 A CA 0.540 52.593 52.037 0.026 0.000 0.731 65 A CB 0.109 19.120 19.000 0.018 0.000 0.858 65 A HN 0.674 nan 8.150 nan 0.000 0.464 66 N N -0.214 118.506 118.700 0.033 0.000 2.533 66 N HA 0.271 5.007 4.740 -0.006 0.000 0.289 66 N C -0.137 175.399 175.510 0.043 0.000 1.103 66 N CA -0.524 52.547 53.050 0.035 0.000 0.877 66 N CB 1.441 39.944 38.487 0.027 0.000 1.419 66 N HN -0.044 nan 8.380 nan 0.000 0.517 67 L N 3.398 124.655 121.223 0.057 0.000 2.191 67 L HA 0.001 4.337 4.340 -0.006 0.000 0.212 67 L C 2.109 179.014 176.870 0.057 0.000 1.103 67 L CA 1.789 56.671 54.840 0.070 0.000 0.769 67 L CB -0.390 41.729 42.059 0.099 0.000 0.908 67 L HN 0.772 nan 8.230 nan 0.000 0.438 68 Q N -1.553 118.275 119.800 0.045 0.000 2.230 68 Q HA -0.147 4.190 4.340 -0.006 0.000 0.202 68 Q C 1.655 177.674 176.000 0.032 0.000 0.963 68 Q CA 1.917 57.742 55.803 0.037 0.000 0.866 68 Q CB 0.104 28.860 28.738 0.030 0.000 0.931 68 Q HN 0.644 nan 8.270 nan 0.000 0.452 69 T N -3.728 110.843 114.554 0.029 0.000 2.999 69 T HA 0.080 4.426 4.350 -0.006 0.000 0.247 69 T C 0.934 175.647 174.700 0.021 0.000 1.012 69 T CA 0.339 62.453 62.100 0.023 0.000 1.048 69 T CB -0.076 68.804 68.868 0.020 0.000 1.020 69 T HN 0.070 nan 8.240 nan 0.000 0.478 70 D N 1.272 121.686 120.400 0.024 0.000 2.378 70 D HA 0.176 4.812 4.640 -0.006 0.000 0.227 70 D C 1.373 177.682 176.300 0.014 0.000 1.012 70 D CA 0.443 54.454 54.000 0.019 0.000 0.905 70 D CB 0.032 40.845 40.800 0.022 0.000 0.895 70 D HN 0.422 nan 8.370 nan 0.000 0.532 71 L N -0.535 120.699 121.223 0.018 0.000 2.766 71 L HA 0.152 4.488 4.340 -0.006 0.000 0.242 71 L C 1.734 178.607 176.870 0.005 0.000 1.136 71 L CA 0.052 54.898 54.840 0.011 0.000 0.933 71 L CB 0.413 42.486 42.059 0.023 0.000 1.241 71 L HN -0.181 nan 8.230 nan 0.000 0.522 72 S N 0.684 116.389 115.700 0.010 0.000 2.453 72 S HA -0.124 4.342 4.470 -0.006 0.000 0.231 72 S C 1.386 175.987 174.600 0.001 0.000 1.005 72 S CA 1.461 59.667 58.200 0.010 0.000 0.949 72 S CB -0.147 63.062 63.200 0.016 0.000 0.774 72 S HN 0.604 nan 8.310 nan 0.000 0.510 73 D N -0.117 120.280 120.400 -0.005 0.000 2.339 73 D HA 0.221 4.857 4.640 -0.006 0.000 0.217 73 D C 1.320 177.606 176.300 -0.024 0.000 1.050 73 D CA 0.771 54.763 54.000 -0.014 0.000 0.856 73 D CB -0.436 40.355 40.800 -0.014 0.000 0.922 73 D HN 0.329 nan 8.370 nan 0.000 0.518 74 G N 0.501 109.282 108.800 -0.032 0.000 2.253 74 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.251 74 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.251 74 G C 1.106 175.942 174.900 -0.106 0.000 0.998 74 G CA 0.491 45.553 45.100 -0.062 0.000 0.621 74 G HN 0.406 nan 8.290 nan 0.000 0.524 75 L N -0.472 120.707 121.223 -0.073 0.000 2.017 75 L HA 0.035 4.371 4.340 -0.006 0.000 0.208 75 L C 3.075 179.886 176.870 -0.098 0.000 1.073 75 L CA 1.962 56.753 54.840 -0.081 0.000 0.745 75 L CB -0.451 41.599 42.059 -0.015 0.000 0.894 75 L HN 0.231 nan 8.230 nan 0.000 0.432 76 R N -0.438 120.022 120.500 -0.066 0.000 2.090 76 R HA -0.136 4.201 4.340 -0.006 0.000 0.228 76 R C 2.196 178.447 176.300 -0.080 0.000 1.110 76 R CA 0.908 56.971 56.100 -0.062 0.000 0.973 76 R CB -0.296 29.984 30.300 -0.032 0.000 0.869 76 R HN 0.158 nan 8.270 nan 0.000 0.440 77 L N 1.103 122.279 121.223 -0.078 0.000 2.046 77 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 77 L C 1.857 178.643 176.870 -0.140 0.000 1.077 77 L CA 1.680 56.472 54.840 -0.080 0.000 0.747 77 L CB -0.276 41.749 42.059 -0.055 0.000 0.896 77 L HN 0.136 nan 8.230 nan 0.000 0.432 78 I N -0.664 119.786 120.570 -0.201 0.000 2.252 78 I HA -0.267 3.899 4.170 -0.006 0.000 0.245 78 I C 2.552 178.507 176.117 -0.270 0.000 1.102 78 I CA 1.102 62.221 61.300 -0.300 0.000 1.385 78 I CB -0.549 37.160 38.000 -0.485 0.000 1.064 78 I HN 0.350 nan 8.210 nan 0.000 0.414 79 A N 0.647 123.346 122.820 -0.202 0.000 1.908 79 A HA -0.236 4.080 4.320 -0.006 0.000 0.218 79 A C 2.236 179.720 177.584 -0.167 0.000 1.181 79 A CA 1.566 53.508 52.037 -0.159 0.000 0.627 79 A CB -0.797 18.138 19.000 -0.109 0.000 0.818 79 A HN 0.386 nan 8.150 nan 0.000 0.445 80 L N -0.166 120.960 121.223 -0.162 0.000 2.017 80 L HA -0.109 4.227 4.340 -0.006 0.000 0.208 80 L C 2.292 179.017 176.870 -0.241 0.000 1.073 80 L CA 1.710 56.440 54.840 -0.182 0.000 0.745 80 L CB -0.528 41.446 42.059 -0.142 0.000 0.894 80 L HN 0.412 nan 8.230 nan 0.000 0.432 81 L N -0.816 120.265 121.223 -0.236 0.000 2.083 81 L HA -0.209 4.127 4.340 -0.006 0.000 0.209 81 L C 2.508 179.192 176.870 -0.310 0.000 1.083 81 L CA 1.431 56.113 54.840 -0.264 0.000 0.752 81 L CB -0.625 41.264 42.059 -0.285 0.000 0.899 81 L HN 0.374 nan 8.230 nan 0.000 0.433 82 E N -0.378 119.631 120.200 -0.319 0.000 2.110 82 E HA -0.182 4.164 4.350 -0.006 0.000 0.193 82 E C 2.264 178.764 176.600 -0.167 0.000 0.988 82 E CA 1.214 57.468 56.400 -0.243 0.000 0.804 82 E CB -0.022 29.554 29.700 -0.205 0.000 0.745 82 E HN 0.288 nan 8.360 nan 0.000 0.458 83 V N 1.336 121.140 119.914 -0.184 0.000 2.307 83 V HA -0.235 3.882 4.120 -0.006 0.000 0.245 83 V C 2.290 178.262 176.094 -0.203 0.000 1.045 83 V CA 1.410 63.616 62.300 -0.158 0.000 1.024 83 V CB -0.390 31.351 31.823 -0.138 0.000 0.651 83 V HN 0.244 nan 8.190 nan 0.000 0.449 84 L N 0.793 121.796 121.223 -0.366 0.000 2.093 84 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 84 L C 2.566 179.153 176.870 -0.472 0.000 1.085 84 L CA 1.898 56.375 54.840 -0.605 0.000 0.755 84 L CB -0.573 40.797 42.059 -1.149 0.000 0.904 84 L HN 0.552 nan 8.230 nan 0.000 0.435 85 S N -2.374 113.181 115.700 -0.241 0.000 2.486 85 S HA -0.063 4.403 4.470 -0.006 0.000 0.220 85 S C 1.018 175.686 174.600 0.114 0.000 1.011 85 S CA -0.202 58.078 58.200 0.133 0.000 0.921 85 S CB 0.163 63.613 63.200 0.417 0.000 0.785 85 S HN 0.400 nan 8.310 nan 0.000 0.517 86 Q N 0.372 120.184 119.800 0.020 0.000 2.475 86 Q HA -0.122 4.214 4.340 -0.006 0.000 0.280 86 Q C -0.911 175.124 176.000 0.059 0.000 1.234 86 Q CA 1.155 56.971 55.803 0.022 0.000 0.873 86 Q CB -1.844 26.911 28.738 0.029 0.000 1.256 86 Q HN 0.754 nan 8.270 nan 0.000 0.475 87 K N -0.153 120.297 120.400 0.084 0.000 2.477 87 K HA 0.488 4.804 4.320 -0.006 0.000 0.255 87 K C -0.015 176.604 176.600 0.032 0.000 0.952 87 K CA -1.030 55.332 56.287 0.125 0.000 0.826 87 K CB 1.657 34.338 32.500 0.302 0.000 1.331 87 K HN -0.220 nan 8.250 nan 0.000 0.437 88 K N 1.302 121.726 120.400 0.039 0.000 2.102 88 K HA 0.325 4.641 4.320 -0.006 0.000 0.244 88 K C 0.559 177.160 176.600 0.002 0.000 1.021 88 K CA -0.394 55.880 56.287 -0.021 0.000 0.913 88 K CB 0.438 32.944 32.500 0.010 0.000 1.062 88 K HN 0.474 nan 8.250 nan 0.000 0.485 89 M N 2.240 121.790 119.600 -0.084 0.000 2.207 89 M HA -0.018 4.458 4.480 -0.006 0.000 0.311 89 M C 1.819 178.227 176.300 0.180 0.000 1.127 89 M CA 0.355 55.657 55.300 0.003 0.000 1.181 89 M CB -0.282 32.245 32.600 -0.122 0.000 1.409 89 M HN 0.641 nan 8.290 nan 0.000 0.461 90 H N 0.291 119.477 119.070 0.193 0.000 2.436 90 H HA 0.193 4.745 4.556 -0.006 0.000 0.294 90 H C -0.084 175.294 175.328 0.083 0.000 1.048 90 H CA 0.605 56.735 56.048 0.137 0.000 1.353 90 H CB 0.103 29.948 29.762 0.139 0.000 1.414 90 H HN 0.462 nan 8.280 nan 0.000 0.536 91 R N 0.907 121.130 120.500 -0.461 0.000 2.803 91 R HA 0.386 4.722 4.340 -0.006 0.000 0.276 91 R C -0.253 175.958 176.300 -0.147 0.000 0.978 91 R CA -0.928 55.012 56.100 -0.267 0.000 0.939 91 R CB 2.200 32.307 30.300 -0.323 0.000 1.179 91 R HN 0.032 nan 8.270 nan 0.000 0.472 92 K N 2.530 122.883 120.400 -0.079 0.000 2.397 92 K HA -0.004 4.312 4.320 -0.006 0.000 0.265 92 K C 0.126 176.710 176.600 -0.026 0.000 0.982 92 K CA 0.327 56.576 56.287 -0.062 0.000 0.931 92 K CB 0.243 32.689 32.500 -0.090 0.000 0.943 92 K HN 0.651 nan 8.250 nan 0.000 0.501 93 H N -0.627 118.381 119.070 -0.102 0.000 2.906 93 H HA 0.308 4.860 4.556 -0.007 0.000 0.337 93 H C -0.907 174.369 175.328 -0.085 0.000 1.257 93 H CA -1.032 54.959 56.048 -0.096 0.000 1.192 93 H CB 0.816 30.518 29.762 -0.101 0.000 1.912 93 H HN 0.383 nan 8.280 nan 0.000 0.573 94 N N 1.700 120.362 118.700 -0.063 0.000 2.422 94 N HA 0.008 4.744 4.740 -0.006 0.000 0.264 94 N C 1.052 176.493 175.510 -0.116 0.000 1.063 94 N CA -0.279 52.694 53.050 -0.128 0.000 0.959 94 N CB 1.933 40.361 38.487 -0.097 0.000 1.087 94 N HN 0.518 nan 8.380 nan 0.000 0.483 95 Q N 1.034 120.719 119.800 -0.192 0.000 2.123 95 Q HA -0.075 4.261 4.340 -0.006 0.000 0.199 95 Q C 0.878 176.844 176.000 -0.057 0.000 0.966 95 Q CA 1.168 56.892 55.803 -0.131 0.000 0.845 95 Q CB -0.079 28.575 28.738 -0.142 0.000 0.907 95 Q HN 0.599 nan 8.270 nan 0.000 0.439 96 R N 1.988 122.445 120.500 -0.071 0.000 2.494 96 R HA 0.380 4.716 4.340 -0.006 0.000 0.284 96 R C -2.647 173.599 176.300 -0.091 0.000 1.525 96 R CA -1.664 54.401 56.100 -0.058 0.000 1.460 96 R CB -0.370 29.903 30.300 -0.046 0.000 1.134 96 R HN 0.040 nan 8.270 nan 0.000 0.592 97 P HA 0.129 nan 4.420 nan 0.000 0.235 97 P C 0.671 177.874 177.300 -0.162 0.000 1.765 97 P CA 0.129 63.137 63.100 -0.154 0.000 1.034 97 P CB 0.603 32.248 31.700 -0.091 0.000 1.984 98 T N 0.772 115.221 114.554 -0.174 0.000 2.570 98 T HA -0.130 4.216 4.350 -0.006 0.000 0.266 98 T C 0.747 175.459 174.700 0.020 0.000 1.071 98 T CA 1.726 63.800 62.100 -0.043 0.000 1.172 98 T CB -0.578 68.334 68.868 0.074 0.000 0.864 98 T HN 0.353 nan 8.240 nan 0.000 0.421 99 F N -0.904 119.049 119.950 0.005 0.000 2.572 99 F HA 0.696 5.220 4.527 -0.005 0.000 0.342 99 F C 1.335 177.140 175.800 0.008 0.000 1.064 99 F CA -1.735 56.268 58.000 0.006 0.000 1.008 99 F CB 0.687 39.690 39.000 0.004 0.000 1.303 99 F HN -0.316 nan 8.300 nan 0.000 0.492 100 R N -0.053 120.609 120.500 0.269 0.000 2.112 100 R HA -0.248 4.089 4.340 -0.006 0.000 0.242 100 R C 2.145 178.490 176.300 0.075 0.000 1.137 100 R CA 2.405 58.583 56.100 0.131 0.000 0.944 100 R CB -0.467 29.912 30.300 0.132 0.000 0.857 100 R HN 0.863 nan 8.270 nan 0.000 0.435 101 Q N 0.290 120.184 119.800 0.156 0.000 2.152 101 Q HA -0.148 4.188 4.340 -0.006 0.000 0.206 101 Q C 1.972 177.950 176.000 -0.036 0.000 0.985 101 Q CA 2.123 57.978 55.803 0.087 0.000 0.863 101 Q CB -0.123 28.726 28.738 0.186 0.000 0.904 101 Q HN 0.455 nan 8.270 nan 0.000 0.422 102 M N -0.730 118.748 119.600 -0.203 0.000 2.296 102 M HA -0.169 4.307 4.480 -0.006 0.000 0.265 102 M C 1.968 178.191 176.300 -0.127 0.000 1.064 102 M CA 1.397 56.553 55.300 -0.240 0.000 1.109 102 M CB -0.082 32.239 32.600 -0.465 0.000 1.396 102 M HN 0.264 nan 8.290 nan 0.000 0.430 103 Q N 0.224 119.966 119.800 -0.096 0.000 2.137 103 Q HA -0.035 4.301 4.340 -0.006 0.000 0.198 103 Q C 2.043 178.032 176.000 -0.020 0.000 0.960 103 Q CA 1.018 56.794 55.803 -0.045 0.000 0.847 103 Q CB -0.029 28.693 28.738 -0.026 0.000 0.915 103 Q HN 0.487 nan 8.270 nan 0.000 0.448 104 L N 0.714 121.932 121.223 -0.007 0.000 2.083 104 L HA -0.205 4.131 4.340 -0.006 0.000 0.209 104 L C 2.147 179.020 176.870 0.005 0.000 1.083 104 L CA 1.250 56.094 54.840 0.007 0.000 0.752 104 L CB -0.289 41.782 42.059 0.020 0.000 0.899 104 L HN 0.238 nan 8.230 nan 0.000 0.433 105 E N -0.056 120.141 120.200 -0.005 0.000 2.031 105 E HA -0.219 4.127 4.350 -0.006 0.000 0.193 105 E C 1.967 178.569 176.600 0.002 0.000 0.994 105 E CA 1.364 57.763 56.400 -0.001 0.000 0.800 105 E CB -0.113 29.579 29.700 -0.014 0.000 0.752 105 E HN 0.423 nan 8.360 nan 0.000 0.447 106 N N 0.352 119.049 118.700 -0.004 0.000 2.061 106 N HA -0.150 4.586 4.740 -0.006 0.000 0.193 106 N C 1.842 177.332 175.510 -0.034 0.000 1.030 106 N CA 0.971 54.016 53.050 -0.009 0.000 0.856 106 N CB -0.483 37.998 38.487 -0.009 0.000 1.023 106 N HN -0.009 nan 8.380 nan 0.000 0.424 107 V N 0.376 120.279 119.914 -0.019 0.000 2.515 107 V HA -0.135 3.981 4.120 -0.006 0.000 0.250 107 V C 2.164 178.267 176.094 0.015 0.000 1.058 107 V CA 1.326 63.621 62.300 -0.010 0.000 1.064 107 V CB -0.524 31.300 31.823 0.000 0.000 0.675 107 V HN 0.274 nan 8.190 nan 0.000 0.461 108 S N -0.132 115.581 115.700 0.023 0.000 2.368 108 S HA -0.163 4.303 4.470 -0.006 0.000 0.225 108 S C 2.056 176.706 174.600 0.083 0.000 1.030 108 S CA 1.458 59.686 58.200 0.047 0.000 0.999 108 S CB -0.173 63.051 63.200 0.041 0.000 0.844 108 S HN 0.394 nan 8.310 nan 0.000 0.459 109 V N 2.076 122.025 119.914 0.059 0.000 2.287 109 V HA -0.262 3.854 4.120 -0.006 0.000 0.248 109 V C 2.640 178.844 176.094 0.183 0.000 1.053 109 V CA 1.869 64.217 62.300 0.080 0.000 1.027 109 V CB -1.224 30.569 31.823 -0.050 0.000 0.646 109 V HN 0.551 nan 8.190 nan 0.000 0.447 110 A N -0.349 122.510 122.820 0.066 0.000 1.877 110 A HA -0.147 4.169 4.320 -0.006 0.000 0.216 110 A C 2.211 179.885 177.584 0.151 0.000 1.186 110 A CA 1.839 53.917 52.037 0.068 0.000 0.620 110 A CB -0.527 18.459 19.000 -0.023 0.000 0.822 110 A HN 0.506 nan 8.150 nan 0.000 0.443 111 L N -0.849 120.437 121.223 0.104 0.000 2.046 111 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 111 L C 2.583 179.503 176.870 0.083 0.000 1.077 111 L CA 1.733 56.622 54.840 0.081 0.000 0.747 111 L CB -0.792 41.296 42.059 0.049 0.000 0.896 111 L HN 0.469 nan 8.230 nan 0.000 0.432 112 E N -0.169 120.103 120.200 0.119 0.000 2.085 112 E HA -0.276 4.071 4.350 -0.006 0.000 0.194 112 E C 1.996 178.561 176.600 -0.059 0.000 0.994 112 E CA 1.547 57.978 56.400 0.053 0.000 0.801 112 E CB -0.231 29.576 29.700 0.179 0.000 0.743 112 E HN 0.362 nan 8.360 nan 0.000 0.453 113 F N 1.143 121.072 119.950 -0.036 0.000 2.095 113 F HA -0.229 4.294 4.527 -0.007 0.000 0.298 113 F C 1.893 177.639 175.800 -0.089 0.000 1.104 113 F CA 0.995 58.946 58.000 -0.083 0.000 1.232 113 F CB -0.102 38.958 39.000 0.100 0.000 0.987 113 F HN -0.034 nan 8.300 nan 0.000 0.475 114 L N 0.714 121.984 121.223 0.078 0.000 2.043 114 L HA -0.275 4.061 4.340 -0.006 0.000 0.212 114 L C 2.123 178.874 176.870 -0.198 0.000 1.075 114 L CA 1.842 56.642 54.840 -0.067 0.000 0.752 114 L CB -1.391 40.669 42.059 0.003 0.000 0.891 114 L HN 0.170 nan 8.230 nan 0.000 0.432 115 D N -0.877 119.428 120.400 -0.159 0.000 2.097 115 D HA -0.130 4.506 4.640 -0.006 0.000 0.197 115 D C 2.283 178.448 176.300 -0.226 0.000 0.984 115 D CA 0.884 54.783 54.000 -0.168 0.000 0.826 115 D CB -0.119 40.611 40.800 -0.117 0.000 0.973 115 D HN 0.298 nan 8.370 nan 0.000 0.460 116 R N 0.624 120.943 120.500 -0.302 0.000 2.200 116 R HA -0.073 4.263 4.340 -0.006 0.000 0.234 116 R C 1.117 177.211 176.300 -0.343 0.000 1.127 116 R CA 0.734 56.639 56.100 -0.326 0.000 0.989 116 R CB 0.023 30.075 30.300 -0.414 0.000 0.869 116 R HN 0.190 nan 8.270 nan 0.000 0.459 117 E N -0.030 119.918 120.200 -0.420 0.000 2.463 117 E HA 0.090 4.437 4.350 -0.006 0.000 0.193 117 E C -0.081 176.343 176.600 -0.293 0.000 1.041 117 E CA 0.006 56.175 56.400 -0.386 0.000 0.879 117 E CB 0.624 30.024 29.700 -0.499 0.000 0.997 117 E HN 0.025 nan 8.360 nan 0.000 0.478 118 S N 0.480 116.033 115.700 -0.246 0.000 3.783 118 S HA -0.186 4.281 4.470 -0.006 0.000 0.360 118 S C 0.201 174.655 174.600 -0.244 0.000 1.006 118 S CA 0.350 58.435 58.200 -0.192 0.000 1.115 118 S CB -1.770 61.351 63.200 -0.131 0.000 0.893 118 S HN 0.304 nan 8.310 nan 0.000 0.475 119 I N 1.257 121.643 120.570 -0.308 0.000 2.359 119 I HA 0.241 4.407 4.170 -0.006 0.000 0.284 119 I C 0.543 176.540 176.117 -0.201 0.000 1.018 119 I CA -0.511 60.577 61.300 -0.353 0.000 1.173 119 I CB 1.103 38.798 38.000 -0.508 0.000 1.326 119 I HN 0.033 nan 8.210 nan 0.000 0.462 120 K N 6.800 127.110 120.400 -0.150 0.000 2.412 120 K HA 0.378 4.694 4.320 -0.006 0.000 0.281 120 K C -0.752 175.796 176.600 -0.086 0.000 1.027 120 K CA -0.041 56.186 56.287 -0.099 0.000 0.989 120 K CB 0.782 33.237 32.500 -0.075 0.000 0.935 120 K HN 0.493 nan 8.250 nan 0.000 0.475 121 L N 2.970 124.158 121.223 -0.059 0.000 2.329 121 L HA 0.340 4.676 4.340 -0.006 0.000 0.279 121 L C -0.219 176.640 176.870 -0.018 0.000 1.014 121 L CA -1.272 53.546 54.840 -0.038 0.000 0.814 121 L CB 1.799 43.842 42.059 -0.027 0.000 1.257 121 L HN 0.265 nan 8.230 nan 0.000 0.424 122 V N 1.629 121.541 119.914 -0.003 0.000 2.299 122 V HA 0.058 4.175 4.120 -0.006 0.000 0.255 122 V C 0.681 176.784 176.094 0.016 0.000 1.100 122 V CA -0.232 62.074 62.300 0.011 0.000 0.938 122 V CB 0.150 31.990 31.823 0.028 0.000 1.139 122 V HN 1.009 nan 8.190 nan 0.000 0.490 123 S N 2.899 118.605 115.700 0.010 0.000 3.559 123 S HA -0.207 4.259 4.470 -0.006 0.000 0.369 123 S C -0.215 174.395 174.600 0.017 0.000 0.987 123 S CA 0.645 58.853 58.200 0.013 0.000 1.187 123 S CB -1.064 62.145 63.200 0.015 0.000 0.914 123 S HN 0.702 nan 8.310 nan 0.000 0.480 124 I N 2.010 122.589 120.570 0.015 0.000 2.441 124 I HA 0.669 4.835 4.170 -0.006 0.000 0.295 124 I C -0.466 175.661 176.117 0.017 0.000 0.994 124 I CA -0.520 60.791 61.300 0.019 0.000 1.144 124 I CB 1.435 39.448 38.000 0.023 0.000 1.314 124 I HN 0.264 nan 8.210 nan 0.000 0.445 125 D N 3.433 123.845 120.400 0.020 0.000 2.531 125 D HA 0.340 4.976 4.640 -0.006 0.000 0.244 125 D C 0.280 176.593 176.300 0.022 0.000 1.090 125 D CA -0.644 53.367 54.000 0.019 0.000 0.989 125 D CB 1.220 42.030 40.800 0.018 0.000 1.433 125 D HN 0.343 nan 8.370 nan 0.000 0.492 126 S N -0.251 115.462 115.700 0.022 0.000 2.370 126 S HA -0.227 4.239 4.470 -0.006 0.000 0.226 126 S C 1.590 176.203 174.600 0.021 0.000 1.033 126 S CA 1.661 59.874 58.200 0.021 0.000 1.011 126 S CB -0.345 62.868 63.200 0.022 0.000 0.852 126 S HN 0.672 nan 8.310 nan 0.000 0.457 127 K N 1.716 122.129 120.400 0.022 0.000 2.032 127 K HA -0.128 4.188 4.320 -0.006 0.000 0.209 127 K C 2.268 178.881 176.600 0.023 0.000 1.048 127 K CA 1.356 57.657 56.287 0.022 0.000 0.927 127 K CB -0.489 32.024 32.500 0.022 0.000 0.712 127 K HN 0.269 nan 8.250 nan 0.000 0.441 128 A N 1.277 124.111 122.820 0.023 0.000 1.927 128 A HA -0.193 4.123 4.320 -0.006 0.000 0.220 128 A C 2.136 179.737 177.584 0.027 0.000 1.185 128 A CA 1.991 54.043 52.037 0.025 0.000 0.639 128 A CB -0.628 18.388 19.000 0.026 0.000 0.820 128 A HN 0.424 nan 8.150 nan 0.000 0.451 129 I N -0.973 119.612 120.570 0.026 0.000 2.333 129 I HA -0.136 4.030 4.170 -0.006 0.000 0.246 129 I C 2.276 178.407 176.117 0.023 0.000 1.106 129 I CA 0.683 61.999 61.300 0.027 0.000 1.411 129 I CB -0.132 37.883 38.000 0.025 0.000 1.082 129 I HN 0.141 nan 8.210 nan 0.000 0.420 130 V N 0.487 120.413 119.914 0.020 0.000 2.407 130 V HA -0.263 3.853 4.120 -0.006 0.000 0.248 130 V C 1.376 177.483 176.094 0.022 0.000 1.055 130 V CA 1.757 64.069 62.300 0.019 0.000 1.049 130 V CB -0.580 31.254 31.823 0.020 0.000 0.662 130 V HN 0.394 nan 8.190 nan 0.000 0.455 131 D N 0.099 120.513 120.400 0.024 0.000 2.328 131 D HA 0.185 4.821 4.640 -0.006 0.000 0.226 131 D C 1.589 177.903 176.300 0.023 0.000 1.066 131 D CA 0.936 54.950 54.000 0.024 0.000 0.861 131 D CB 0.057 40.870 40.800 0.023 0.000 0.912 131 D HN 0.507 nan 8.370 nan 0.000 0.521 132 G N 2.306 111.121 108.800 0.025 0.000 2.295 132 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.287 132 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.287 132 G C 0.196 175.113 174.900 0.027 0.000 1.055 132 G CA -0.154 44.962 45.100 0.027 0.000 0.922 132 G HN 0.312 nan 8.290 nan 0.000 0.503 133 N N 0.283 119.000 118.700 0.028 0.000 2.406 133 N HA 0.182 4.918 4.740 -0.006 0.000 0.269 133 N C 1.598 177.129 175.510 0.034 0.000 1.210 133 N CA -0.258 52.809 53.050 0.028 0.000 0.966 133 N CB 0.545 39.048 38.487 0.027 0.000 1.293 133 N HN 0.260 nan 8.380 nan 0.000 0.491 134 L N 5.241 126.483 121.223 0.032 0.000 2.042 134 L HA -0.135 4.201 4.340 -0.006 0.000 0.210 134 L C 1.972 178.868 176.870 0.042 0.000 1.076 134 L CA 1.864 56.727 54.840 0.037 0.000 0.749 134 L CB -0.350 41.725 42.059 0.027 0.000 0.893 134 L HN 0.501 nan 8.230 nan 0.000 0.432 135 K N -1.228 119.191 120.400 0.032 0.000 2.032 135 K HA -0.175 4.142 4.320 -0.006 0.000 0.209 135 K C 1.924 178.554 176.600 0.051 0.000 1.048 135 K CA 1.538 57.844 56.287 0.032 0.000 0.927 135 K CB -0.290 32.223 32.500 0.021 0.000 0.712 135 K HN 0.190 nan 8.250 nan 0.000 0.441 136 L N 0.807 122.059 121.223 0.049 0.000 2.156 136 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 136 L C 2.018 178.932 176.870 0.072 0.000 1.095 136 L CA 1.385 56.259 54.840 0.056 0.000 0.770 136 L CB -0.358 41.726 42.059 0.042 0.000 0.914 136 L HN 0.180 nan 8.230 nan 0.000 0.439 137 I N -1.165 119.449 120.570 0.074 0.000 2.315 137 I HA -0.297 3.869 4.170 -0.006 0.000 0.248 137 I C 2.252 178.453 176.117 0.140 0.000 1.117 137 I CA 1.103 62.457 61.300 0.090 0.000 1.404 137 I CB -0.171 37.876 38.000 0.079 0.000 1.071 137 I HN 0.224 nan 8.210 nan 0.000 0.419 138 L N 0.205 121.524 121.223 0.160 0.000 2.056 138 L HA -0.091 4.245 4.340 -0.006 0.000 0.207 138 L C 2.681 179.744 176.870 0.321 0.000 1.078 138 L CA 1.458 56.462 54.840 0.273 0.000 0.749 138 L CB -1.037 41.117 42.059 0.160 0.000 0.901 138 L HN 0.279 nan 8.230 nan 0.000 0.433 139 G N 0.132 109.053 108.800 0.201 0.000 2.432 139 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.219 139 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.219 139 G C 1.579 176.577 174.900 0.164 0.000 1.135 139 G CA 0.679 45.898 45.100 0.197 0.000 0.767 139 G HN 0.225 nan 8.290 nan 0.000 0.550 140 L N 0.679 121.971 121.223 0.115 0.000 2.056 140 L HA 0.041 4.377 4.340 -0.006 0.000 0.207 140 L C 2.452 179.340 176.870 0.031 0.000 1.078 140 L CA 1.294 56.172 54.840 0.063 0.000 0.749 140 L CB -0.256 41.838 42.059 0.059 0.000 0.901 140 L HN 0.086 nan 8.230 nan 0.000 0.433 141 I N -1.246 119.353 120.570 0.048 0.000 2.252 141 I HA -0.303 3.863 4.170 -0.006 0.000 0.245 141 I C 2.407 178.316 176.117 -0.346 0.000 1.102 141 I CA 1.300 62.540 61.300 -0.100 0.000 1.385 141 I CB -1.768 36.191 38.000 -0.069 0.000 1.064 141 I HN 0.612 nan 8.210 nan 0.000 0.414 142 W N 2.248 123.277 121.300 -0.451 0.000 2.338 142 W HA -0.290 4.366 4.660 -0.005 0.000 0.304 142 W C 2.316 178.642 176.519 -0.322 0.000 1.212 142 W CA 1.863 58.938 57.345 -0.450 0.000 1.264 142 W CB -0.167 29.217 29.460 -0.126 0.000 1.142 142 W HN 0.097 nan 8.180 nan 0.000 0.512 143 T N 2.038 116.435 114.554 -0.262 0.000 2.684 143 T HA -0.231 4.115 4.350 -0.006 0.000 0.267 143 T C 1.887 176.404 174.700 -0.305 0.000 1.036 143 T CA 2.062 63.975 62.100 -0.312 0.000 1.148 143 T CB -0.600 68.191 68.868 -0.127 0.000 0.863 143 T HN 0.151 nan 8.240 nan 0.000 0.436 144 L N -0.022 121.084 121.223 -0.196 0.000 2.093 144 L HA -0.035 4.301 4.340 -0.006 0.000 0.208 144 L C 2.417 179.188 176.870 -0.164 0.000 1.085 144 L CA 1.121 55.953 54.840 -0.013 0.000 0.755 144 L CB -0.606 41.526 42.059 0.122 0.000 0.904 144 L HN 0.276 nan 8.230 nan 0.000 0.435 145 I N -0.231 119.952 120.570 -0.645 0.000 2.113 145 I HA -0.325 3.841 4.170 -0.006 0.000 0.238 145 I C 2.532 178.235 176.117 -0.690 0.000 1.070 145 I CA 1.344 62.094 61.300 -0.918 0.000 1.332 145 I CB -0.285 37.012 38.000 -1.172 0.000 1.044 145 I HN 0.158 nan 8.210 nan 0.000 0.402 146 L N -0.031 120.611 121.223 -0.969 0.000 2.021 146 L HA -0.352 3.985 4.340 -0.006 0.000 0.215 146 L C 2.733 179.341 176.870 -0.436 0.000 1.074 146 L CA 2.061 56.422 54.840 -0.800 0.000 0.760 146 L CB -0.731 40.772 42.059 -0.927 0.000 0.889 146 L HN 0.410 nan 8.230 nan 0.000 0.433 147 H N -1.726 117.085 119.070 -0.432 0.000 2.317 147 H HA -0.159 4.392 4.556 -0.007 0.000 0.304 147 H C 2.021 177.127 175.328 -0.370 0.000 1.067 147 H CA 1.870 57.675 56.048 -0.405 0.000 1.352 147 H CB -0.101 29.368 29.762 -0.490 0.000 1.398 147 H HN 0.218 nan 8.280 nan 0.000 0.510 148 Y N -0.849 119.401 120.300 -0.084 0.000 2.365 148 Y HA 0.050 4.597 4.550 -0.006 0.000 0.293 148 Y C 2.829 178.683 175.900 -0.076 0.000 1.119 148 Y CA 1.103 59.172 58.100 -0.053 0.000 1.203 148 Y CB 0.080 38.601 38.460 0.103 0.000 1.026 148 Y HN 0.201 nan 8.280 nan 0.000 0.549 149 S N -0.869 114.851 115.700 0.034 0.000 2.468 149 S HA 0.117 4.583 4.470 -0.006 0.000 0.226 149 S C 1.743 176.260 174.600 -0.139 0.000 1.051 149 S CA 0.522 58.718 58.200 -0.006 0.000 0.943 149 S CB 0.055 63.261 63.200 0.010 0.000 0.810 149 S HN 0.260 nan 8.310 nan 0.000 0.509 150 I N -0.050 120.387 120.570 -0.222 0.000 2.681 150 I HA 0.027 4.194 4.170 -0.006 0.000 0.247 150 I C 2.217 178.206 176.117 -0.213 0.000 1.091 150 I CA 0.475 61.641 61.300 -0.224 0.000 1.442 150 I CB -0.307 37.541 38.000 -0.252 0.000 1.219 150 I HN 0.123 nan 8.210 nan 0.000 0.451 151 S N 0.936 116.477 115.700 -0.265 0.000 2.329 151 S HA -0.082 4.385 4.470 -0.006 0.000 0.215 151 S C 2.031 176.476 174.600 -0.259 0.000 1.031 151 S CA 1.213 59.260 58.200 -0.254 0.000 0.985 151 S CB -0.208 62.812 63.200 -0.299 0.000 0.917 151 S HN 0.234 nan 8.310 nan 0.000 0.441 152 M N 1.087 120.463 119.600 -0.373 0.000 2.144 152 M HA -0.049 4.427 4.480 -0.006 0.000 0.260 152 M C -0.841 175.362 176.300 -0.161 0.000 1.067 152 M CA 1.402 56.520 55.300 -0.302 0.000 1.095 152 M CB -2.804 29.569 32.600 -0.379 0.000 1.365 152 M HN 0.164 nan 8.290 nan 0.000 0.406 153 P HA -0.000 nan 4.420 nan 0.000 0.226 153 P C 0.331 177.586 177.300 -0.075 0.000 1.153 153 P CA 0.988 64.030 63.100 -0.096 0.000 0.777 153 P CB 0.170 31.795 31.700 -0.125 0.000 0.794 167 T N 1.256 115.830 114.554 0.033 0.000 2.903 167 T HA 0.261 4.608 4.350 -0.006 0.000 0.314 167 T C -1.846 172.871 174.700 0.028 0.000 1.078 167 T CA -0.674 61.444 62.100 0.030 0.000 1.114 167 T CB 0.573 69.472 68.868 0.052 0.000 0.987 167 T HN 0.436 nan 8.240 nan 0.000 0.548 168 P HA -0.088 nan 4.420 nan 0.000 0.215 168 P C 1.541 178.851 177.300 0.017 0.000 1.153 168 P CA 1.253 64.333 63.100 -0.034 0.000 0.853 168 P CB 0.040 31.677 31.700 -0.104 0.000 0.788 169 K N 0.004 120.443 120.400 0.065 0.000 2.057 169 K HA -0.201 4.115 4.320 -0.006 0.000 0.207 169 K C 2.101 178.841 176.600 0.234 0.000 1.049 169 K CA 1.511 57.879 56.287 0.135 0.000 0.931 169 K CB -0.300 32.308 32.500 0.181 0.000 0.714 169 K HN 0.085 nan 8.250 nan 0.000 0.440 170 Q N 0.010 119.913 119.800 0.172 0.000 2.119 170 Q HA -0.097 4.240 4.340 -0.006 0.000 0.201 170 Q C 2.282 178.380 176.000 0.164 0.000 0.972 170 Q CA 1.355 57.257 55.803 0.165 0.000 0.847 170 Q CB -0.021 28.784 28.738 0.111 0.000 0.903 170 Q HN 0.264 nan 8.270 nan 0.000 0.433 171 R N 0.184 120.762 120.500 0.129 0.000 2.070 171 R HA -0.164 4.172 4.340 -0.006 0.000 0.233 171 R C 2.308 178.728 176.300 0.199 0.000 1.137 171 R CA 1.356 57.533 56.100 0.128 0.000 0.945 171 R CB -0.442 29.897 30.300 0.065 0.000 0.845 171 R HN 0.191 nan 8.270 nan 0.000 0.430 172 L N 0.927 122.266 121.223 0.194 0.000 2.046 172 L HA -0.145 4.191 4.340 -0.006 0.000 0.208 172 L C 2.089 179.228 176.870 0.448 0.000 1.077 172 L CA 1.461 56.460 54.840 0.264 0.000 0.747 172 L CB -0.557 41.596 42.059 0.157 0.000 0.896 172 L HN 0.142 nan 8.230 nan 0.000 0.432 173 L N -0.169 121.349 121.223 0.493 0.000 2.079 173 L HA -0.066 4.271 4.340 -0.006 0.000 0.210 173 L C 2.295 179.305 176.870 0.233 0.000 1.081 173 L CA 2.085 57.142 54.840 0.362 0.000 0.752 173 L CB -1.304 40.925 42.059 0.283 0.000 0.896 173 L HN 0.341 nan 8.230 nan 0.000 0.433 174 G N -1.602 107.332 108.800 0.223 0.000 2.402 174 G HA2 -0.361 3.595 3.960 -0.006 0.000 0.216 174 G HA3 -0.361 3.595 3.960 -0.006 0.000 0.216 174 G C 1.410 176.420 174.900 0.183 0.000 1.162 174 G CA 0.616 45.812 45.100 0.161 0.000 0.777 174 G HN 0.637 nan 8.290 nan 0.000 0.539 175 W N 1.154 122.498 121.300 0.072 0.000 2.374 175 W HA -0.004 4.653 4.660 -0.005 0.000 0.288 175 W C 2.242 178.795 176.519 0.057 0.000 1.218 175 W CA 1.143 58.525 57.345 0.062 0.000 1.245 175 W CB -0.003 29.499 29.460 0.071 0.000 1.126 175 W HN 0.167 nan 8.180 nan 0.000 0.545 176 I N 0.262 121.057 120.570 0.375 0.000 2.233 176 I HA -0.308 3.859 4.170 -0.006 0.000 0.243 176 I C 2.417 178.515 176.117 -0.032 0.000 1.093 176 I CA 1.445 62.865 61.300 0.200 0.000 1.380 176 I CB -0.847 37.363 38.000 0.350 0.000 1.067 176 I HN 0.023 nan 8.210 nan 0.000 0.413 177 Q N 0.466 120.265 119.800 -0.002 0.000 2.181 177 Q HA -0.261 4.075 4.340 -0.006 0.000 0.205 177 Q C 1.858 177.792 176.000 -0.110 0.000 0.980 177 Q CA 1.875 57.643 55.803 -0.057 0.000 0.862 177 Q CB -0.319 28.404 28.738 -0.025 0.000 0.905 177 Q HN 0.438 nan 8.270 nan 0.000 0.429 178 N N 0.300 118.909 118.700 -0.152 0.000 2.270 178 N HA -0.125 4.611 4.740 -0.006 0.000 0.181 178 N C 1.395 176.745 175.510 -0.268 0.000 1.016 178 N CA 0.872 53.803 53.050 -0.198 0.000 0.870 178 N CB 0.241 38.592 38.487 -0.226 0.000 0.979 178 N HN -0.033 nan 8.380 nan 0.000 0.431 179 K N -0.144 120.029 120.400 -0.380 0.000 2.155 179 K HA 0.082 4.398 4.320 -0.006 0.000 0.203 179 K C 0.019 176.481 176.600 -0.231 0.000 1.052 179 K CA 0.637 56.703 56.287 -0.368 0.000 0.948 179 K CB 0.104 32.300 32.500 -0.506 0.000 0.728 179 K HN 0.284 nan 8.250 nan 0.000 0.448 180 L N 1.694 122.799 121.223 -0.197 0.000 2.502 180 L HA 0.217 4.553 4.340 -0.006 0.000 0.247 180 L C -1.994 174.801 176.870 -0.125 0.000 1.180 180 L CA -1.388 53.347 54.840 -0.174 0.000 0.956 180 L CB 1.493 43.420 42.059 -0.220 0.000 1.282 180 L HN -0.161 nan 8.230 nan 0.000 0.470 181 P HA -0.185 nan 4.420 nan 0.000 0.218 181 P C 1.257 178.529 177.300 -0.047 0.000 1.149 181 P CA 0.938 63.999 63.100 -0.066 0.000 0.817 181 P CB 0.193 31.861 31.700 -0.053 0.000 0.785 182 Q N -0.540 119.244 119.800 -0.028 0.000 2.365 182 Q HA 0.057 4.393 4.340 -0.006 0.000 0.203 182 Q C -0.026 175.973 176.000 -0.003 0.000 0.929 182 Q CA 0.509 56.316 55.803 0.007 0.000 0.948 182 Q CB -0.289 28.492 28.738 0.071 0.000 1.043 182 Q HN 0.299 nan 8.270 nan 0.000 0.505 183 L N 2.125 123.311 121.223 -0.063 0.000 2.381 183 L HA 0.438 4.775 4.340 -0.006 0.000 0.274 183 L C -2.400 174.397 176.870 -0.122 0.000 0.988 183 L CA -2.168 52.609 54.840 -0.104 0.000 0.824 183 L CB 2.318 44.260 42.059 -0.195 0.000 1.263 183 L HN -0.178 nan 8.230 nan 0.000 0.410 184 P HA 0.149 nan 4.420 nan 0.000 0.241 184 P C -0.530 176.678 177.300 -0.154 0.000 1.760 184 P CA -0.130 62.905 63.100 -0.108 0.000 1.081 184 P CB -0.362 31.287 31.700 -0.084 0.000 1.975 185 I N 2.651 123.116 120.570 -0.176 0.000 2.337 185 I HA 0.093 4.259 4.170 -0.006 0.000 0.291 185 I C 1.493 177.518 176.117 -0.153 0.000 1.046 185 I CA 0.378 61.543 61.300 -0.225 0.000 1.324 185 I CB 0.746 38.602 38.000 -0.240 0.000 1.409 185 I HN 0.205 nan 8.210 nan 0.000 0.494 186 T N 1.885 116.348 114.554 -0.153 0.000 2.975 186 T HA 0.187 4.534 4.350 -0.006 0.000 0.261 186 T C 0.270 174.908 174.700 -0.104 0.000 0.984 186 T CA -0.267 61.775 62.100 -0.097 0.000 0.911 186 T CB 0.078 68.911 68.868 -0.058 0.000 1.127 186 T HN 0.598 nan 8.240 nan 0.000 0.514 187 N N -0.426 118.183 118.700 -0.152 0.000 2.853 187 N HA 0.525 5.261 4.740 -0.006 0.000 0.258 187 N C -1.273 174.183 175.510 -0.091 0.000 1.444 187 N CA -1.192 51.807 53.050 -0.086 0.000 0.837 187 N CB 0.342 38.848 38.487 0.032 0.000 1.489 187 N HN -0.040 nan 8.380 nan 0.000 0.529 188 F N -0.267 119.848 119.950 0.274 0.000 2.908 188 F HA 0.418 4.941 4.527 -0.006 0.000 0.328 188 F C 1.043 176.964 175.800 0.202 0.000 1.211 188 F CA -0.113 58.039 58.000 0.253 0.000 1.291 188 F CB 0.091 39.139 39.000 0.080 0.000 0.962 188 F HN 0.743 nan 8.300 nan 0.000 0.505 189 S N -1.075 114.859 115.700 0.390 0.000 4.567 189 S HA 0.237 4.704 4.470 -0.006 0.000 0.167 189 S C 2.036 176.789 174.600 0.255 0.000 1.007 189 S CA 0.422 58.778 58.200 0.260 0.000 1.212 189 S CB -0.217 63.063 63.200 0.133 0.000 1.741 189 S HN 0.079 nan 8.310 nan 0.000 0.689 190 R N 1.629 122.215 120.500 0.144 0.000 2.148 190 R HA 0.173 4.510 4.340 -0.006 0.000 0.223 190 R C 1.559 177.855 176.300 -0.006 0.000 1.088 190 R CA 1.635 57.776 56.100 0.068 0.000 0.985 190 R CB -1.810 28.505 30.300 0.025 0.000 0.880 190 R HN 0.638 nan 8.270 nan 0.000 0.451 191 D N -1.179 119.157 120.400 -0.107 0.000 2.350 191 D HA -0.095 4.541 4.640 -0.006 0.000 0.216 191 D C 0.642 176.582 176.300 -0.600 0.000 0.968 191 D CA 0.735 54.479 54.000 -0.426 0.000 0.894 191 D CB -0.044 40.350 40.800 -0.676 0.000 0.909 191 D HN 0.788 nan 8.370 nan 0.000 0.520 192 W N 0.251 121.555 121.300 0.007 0.000 2.998 192 W HA 0.219 4.875 4.660 -0.005 0.000 0.336 192 W C 2.135 178.681 176.519 0.045 0.000 1.112 192 W CA -0.503 56.861 57.345 0.031 0.000 1.682 192 W CB 0.033 29.526 29.460 0.056 0.000 1.065 192 W HN -0.112 nan 8.180 nan 0.000 0.570 193 Q N 1.051 120.960 119.800 0.180 0.000 2.291 193 Q HA -0.158 4.179 4.340 -0.006 0.000 0.205 193 Q C 2.040 178.106 176.000 0.110 0.000 0.970 193 Q CA 1.947 57.829 55.803 0.132 0.000 0.876 193 Q CB 0.058 28.848 28.738 0.087 0.000 0.935 193 Q HN 0.218 nan 8.270 nan 0.000 0.455 194 S N -2.116 113.645 115.700 0.102 0.000 2.528 194 S HA 0.195 4.661 4.470 -0.006 0.000 0.219 194 S C 1.460 176.163 174.600 0.172 0.000 0.985 194 S CA 0.437 58.705 58.200 0.113 0.000 0.914 194 S CB 0.440 63.697 63.200 0.095 0.000 0.776 194 S HN 0.608 nan 8.310 nan 0.000 0.526 195 G N 2.043 110.965 108.800 0.203 0.000 2.184 195 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.264 195 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.264 195 G C 1.028 176.169 174.900 0.402 0.000 0.975 195 G CA 0.547 45.814 45.100 0.280 0.000 0.642 195 G HN 0.572 nan 8.290 nan 0.000 0.536 196 R N 0.572 121.262 120.500 0.316 0.000 2.061 196 R HA 0.287 4.623 4.340 -0.006 0.000 0.230 196 R C 3.142 179.460 176.300 0.029 0.000 1.140 196 R CA 1.698 57.975 56.100 0.297 0.000 0.940 196 R CB -0.551 29.893 30.300 0.241 0.000 0.839 196 R HN 0.562 nan 8.270 nan 0.000 0.429 197 A N 1.553 124.309 122.820 -0.106 0.000 1.986 197 A HA -0.150 4.166 4.320 -0.006 0.000 0.220 197 A C 2.231 179.757 177.584 -0.095 0.000 1.171 197 A CA 1.305 53.130 52.037 -0.354 0.000 0.640 197 A CB -0.630 17.905 19.000 -0.774 0.000 0.811 197 A HN 0.190 nan 8.150 nan 0.000 0.451 198 L N -0.947 120.413 121.223 0.228 0.000 2.017 198 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 198 L C 2.866 179.827 176.870 0.151 0.000 1.073 198 L CA 1.181 56.214 54.840 0.321 0.000 0.745 198 L CB -0.804 41.490 42.059 0.390 0.000 0.894 198 L HN 0.482 nan 8.230 nan 0.000 0.432 199 G N -0.623 108.254 108.800 0.128 0.000 2.418 199 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.217 199 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.217 199 G C 1.763 176.394 174.900 -0.447 0.000 1.158 199 G CA 0.805 45.878 45.100 -0.045 0.000 0.771 199 G HN 0.467 nan 8.290 nan 0.000 0.545 200 A N 0.539 122.796 122.820 -0.937 0.000 1.877 200 A HA 0.032 4.348 4.320 -0.006 0.000 0.216 200 A C 2.371 179.544 177.584 -0.685 0.000 1.186 200 A CA 1.737 52.810 52.037 -1.607 0.000 0.620 200 A CB -0.535 17.239 19.000 -2.042 0.000 0.822 200 A HN 0.464 nan 8.150 nan 0.000 0.443 201 L N -0.122 120.871 121.223 -0.383 0.000 2.046 201 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 201 L C 2.376 179.190 176.870 -0.093 0.000 1.077 201 L CA 1.926 56.642 54.840 -0.205 0.000 0.747 201 L CB -0.456 41.517 42.059 -0.144 0.000 0.896 201 L HN 0.148 nan 8.230 nan 0.000 0.432 202 V N -0.258 119.658 119.914 0.004 0.000 2.343 202 V HA -0.290 3.826 4.120 -0.006 0.000 0.247 202 V C 2.295 178.451 176.094 0.104 0.000 1.051 202 V CA 1.977 64.390 62.300 0.188 0.000 1.036 202 V CB -0.712 31.280 31.823 0.282 0.000 0.654 202 V HN 0.535 nan 8.190 nan 0.000 0.451 203 D N 0.330 120.731 120.400 0.002 0.000 2.117 203 D HA -0.164 4.473 4.640 -0.006 0.000 0.197 203 D C 2.328 178.631 176.300 0.006 0.000 0.987 203 D CA 1.581 55.588 54.000 0.013 0.000 0.829 203 D CB -0.089 40.736 40.800 0.041 0.000 0.961 203 D HN 0.533 nan 8.370 nan 0.000 0.460 204 S N -1.180 114.491 115.700 -0.049 0.000 2.423 204 S HA -0.151 4.315 4.470 -0.006 0.000 0.231 204 S C 2.265 176.867 174.600 0.003 0.000 1.014 204 S CA 0.892 59.066 58.200 -0.042 0.000 0.965 204 S CB -0.787 62.346 63.200 -0.111 0.000 0.785 204 S HN 0.403 nan 8.310 nan 0.000 0.495 205 C N 1.462 120.799 119.300 0.062 0.000 2.446 205 C HA 0.608 5.064 4.460 -0.006 0.000 0.279 205 C C 1.541 176.598 174.990 0.111 0.000 1.366 205 C CA 0.188 59.287 59.018 0.135 0.000 1.763 205 C CB -1.241 26.666 27.740 0.279 0.000 1.929 205 C HN 0.779 nan 8.230 nan 0.000 0.509 206 A N 0.239 123.109 122.820 0.083 0.000 2.741 206 A HA 0.536 4.852 4.320 -0.006 0.000 0.298 206 A C -3.012 174.579 177.584 0.012 0.000 1.153 206 A CA -0.687 51.381 52.037 0.051 0.000 0.816 206 A CB 0.227 19.265 19.000 0.063 0.000 1.396 206 A HN 0.119 nan 8.150 nan 0.000 0.407 207 P HA 0.312 nan 4.420 nan 0.000 0.262 207 P C 1.241 178.525 177.300 -0.027 0.000 1.182 207 P CA 2.283 65.387 63.100 0.005 0.000 0.761 207 P CB 0.829 32.535 31.700 0.009 0.000 0.795 208 G N 2.016 110.799 108.800 -0.028 0.000 2.253 208 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.209 208 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.209 208 G C 0.834 175.665 174.900 -0.115 0.000 0.997 208 G CA 0.005 45.063 45.100 -0.069 0.000 0.640 208 G HN 0.452 nan 8.290 nan 0.000 0.496 209 L N -0.166 120.991 121.223 -0.110 0.000 2.044 209 L HA 0.114 4.450 4.340 -0.006 0.000 0.205 209 L C 1.228 178.124 176.870 0.043 0.000 1.075 209 L CA 1.678 56.446 54.840 -0.119 0.000 0.747 209 L CB -0.067 41.949 42.059 -0.071 0.000 0.903 209 L HN 0.431 nan 8.230 nan 0.000 0.435 210 C N -0.173 119.189 119.300 0.103 0.000 3.495 210 C HA 0.256 4.713 4.460 -0.006 0.000 0.201 210 C C -1.216 173.862 174.990 0.147 0.000 1.408 210 C CA -0.903 58.230 59.018 0.192 0.000 1.367 210 C CB 0.123 27.992 27.740 0.214 0.000 1.845 210 C HN 0.236 nan 8.230 nan 0.000 0.500 211 P HA -0.061 nan 4.420 nan 0.000 0.223 211 P C 0.567 177.811 177.300 -0.094 0.000 1.151 211 P CA 1.607 64.728 63.100 0.036 0.000 0.787 211 P CB 0.163 31.868 31.700 0.009 0.000 0.788 212 D N -1.121 119.222 120.400 -0.095 0.000 2.463 212 D HA -0.056 4.580 4.640 -0.006 0.000 0.224 212 D C 1.708 177.655 176.300 -0.588 0.000 1.174 212 D CA -0.706 53.161 54.000 -0.222 0.000 0.829 212 D CB -1.339 39.472 40.800 0.019 0.000 0.993 212 D HN 0.331 nan 8.370 nan 0.000 0.497 213 W N 2.372 123.154 121.300 -0.865 0.000 2.325 213 W HA -0.210 4.446 4.660 -0.006 0.000 0.299 213 W C 0.612 176.619 176.519 -0.853 0.000 1.215 213 W CA 1.249 57.632 57.345 -1.603 0.000 1.244 213 W CB -0.861 27.907 29.460 -1.152 0.000 1.140 213 W HN 0.025 nan 8.180 nan 0.000 0.523 214 D N 1.443 121.026 120.400 -1.362 0.000 2.363 214 D HA -0.132 4.504 4.640 -0.006 0.000 0.220 214 D C 1.601 177.631 176.300 -0.451 0.000 0.994 214 D CA 1.358 54.715 54.000 -1.072 0.000 0.890 214 D CB -0.714 39.166 40.800 -1.534 0.000 0.906 214 D HN 0.296 nan 8.370 nan 0.000 0.530 215 S N -1.844 113.657 115.700 -0.331 0.000 2.539 215 S HA 0.125 4.592 4.470 -0.006 0.000 0.221 215 S C 0.273 174.959 174.600 0.143 0.000 0.987 215 S CA -0.945 57.204 58.200 -0.086 0.000 0.929 215 S CB -0.396 62.760 63.200 -0.072 0.000 0.832 215 S HN 0.068 nan 8.310 nan 0.000 0.492 216 W N 3.004 124.300 121.300 -0.007 0.000 2.137 216 W HA 0.401 5.057 4.660 -0.007 0.000 0.344 216 W C 0.438 176.974 176.519 0.029 0.000 1.286 216 W CA -1.265 56.103 57.345 0.038 0.000 1.240 216 W CB -0.043 29.474 29.460 0.095 0.000 1.141 216 W HN 0.134 nan 8.180 nan 0.000 0.579 217 D N 1.525 122.067 120.400 0.237 0.000 2.325 217 D HA 0.250 4.887 4.640 -0.006 0.000 0.251 217 D C 0.964 177.343 176.300 0.132 0.000 1.196 217 D CA 0.042 54.119 54.000 0.130 0.000 0.866 217 D CB 1.179 42.018 40.800 0.066 0.000 1.101 217 D HN 0.373 nan 8.370 nan 0.000 0.476 218 A N 3.059 125.950 122.820 0.120 0.000 2.178 218 A HA -0.125 4.191 4.320 -0.006 0.000 0.218 218 A C 1.794 179.421 177.584 0.073 0.000 1.157 218 A CA 1.419 53.520 52.037 0.108 0.000 0.689 218 A CB -0.302 18.748 19.000 0.084 0.000 0.787 218 A HN 0.532 nan 8.150 nan 0.000 0.465 219 S N -1.464 114.269 115.700 0.054 0.000 2.577 219 S HA 0.163 4.629 4.470 -0.006 0.000 0.219 219 S C 0.452 175.066 174.600 0.024 0.000 0.962 219 S CA -0.220 58.001 58.200 0.034 0.000 0.921 219 S CB 0.106 63.322 63.200 0.025 0.000 0.789 219 S HN 0.252 nan 8.310 nan 0.000 0.497 220 K N 2.425 122.839 120.400 0.023 0.000 3.045 220 K HA 0.312 4.629 4.320 -0.006 0.000 0.214 220 K C -2.189 174.411 176.600 -0.000 0.000 1.213 220 K CA -2.131 54.153 56.287 -0.005 0.000 1.111 220 K CB 0.932 33.408 32.500 -0.039 0.000 1.454 220 K HN 0.269 nan 8.250 nan 0.000 0.498 221 P HA -0.150 nan 4.420 nan 0.000 0.215 221 P C 1.424 178.741 177.300 0.030 0.000 1.153 221 P CA 0.922 64.051 63.100 0.048 0.000 0.853 221 P CB 0.340 32.070 31.700 0.051 0.000 0.788 222 V N 0.265 120.183 119.914 0.007 0.000 2.323 222 V HA -0.160 3.957 4.120 -0.006 0.000 0.244 222 V C 2.673 178.748 176.094 -0.032 0.000 1.041 222 V CA 2.475 64.773 62.300 -0.004 0.000 1.025 222 V CB -2.032 29.787 31.823 -0.006 0.000 0.656 222 V HN 0.149 nan 8.190 nan 0.000 0.451 223 T N 0.690 115.207 114.554 -0.062 0.000 2.759 223 T HA -0.186 4.160 4.350 -0.006 0.000 0.269 223 T C 1.823 176.396 174.700 -0.212 0.000 1.042 223 T CA 1.765 63.793 62.100 -0.119 0.000 1.140 223 T CB -0.358 68.430 68.868 -0.132 0.000 0.864 223 T HN 0.445 nan 8.240 nan 0.000 0.455 224 N N 1.504 120.079 118.700 -0.207 0.000 2.062 224 N HA 0.034 4.770 4.740 -0.006 0.000 0.191 224 N C 2.275 177.752 175.510 -0.054 0.000 1.042 224 N CA 1.386 54.252 53.050 -0.306 0.000 0.845 224 N CB -0.936 37.555 38.487 0.008 0.000 1.024 224 N HN 0.398 nan 8.380 nan 0.000 0.424 225 A N 1.595 124.452 122.820 0.061 0.000 1.903 225 A HA -0.244 4.072 4.320 -0.006 0.000 0.219 225 A C 2.279 179.908 177.584 0.075 0.000 1.191 225 A CA 2.139 54.240 52.037 0.107 0.000 0.638 225 A CB -0.709 18.332 19.000 0.068 0.000 0.823 225 A HN 0.396 nan 8.150 nan 0.000 0.451 226 R N -0.420 120.090 120.500 0.017 0.000 2.081 226 R HA -0.189 4.147 4.340 -0.006 0.000 0.235 226 R C 2.097 178.425 176.300 0.047 0.000 1.131 226 R CA 1.930 58.043 56.100 0.021 0.000 0.960 226 R CB -0.308 29.988 30.300 -0.007 0.000 0.856 226 R HN 0.493 nan 8.270 nan 0.000 0.436 227 E N 0.619 120.815 120.200 -0.006 0.000 2.038 227 E HA -0.159 4.187 4.350 -0.006 0.000 0.195 227 E C 1.757 178.473 176.600 0.194 0.000 1.000 227 E CA 2.065 58.484 56.400 0.032 0.000 0.803 227 E CB -0.397 29.206 29.700 -0.162 0.000 0.750 227 E HN 0.453 nan 8.360 nan 0.000 0.448 228 A N 0.182 123.170 122.820 0.280 0.000 1.898 228 A HA -0.140 4.176 4.320 -0.006 0.000 0.216 228 A C 2.357 180.145 177.584 0.340 0.000 1.181 228 A CA 1.960 54.233 52.037 0.393 0.000 0.620 228 A CB -0.556 18.723 19.000 0.465 0.000 0.819 228 A HN 0.377 nan 8.150 nan 0.000 0.442 229 M N -1.590 118.177 119.600 0.279 0.000 2.200 229 M HA -0.144 4.333 4.480 -0.006 0.000 0.265 229 M C 2.412 178.860 176.300 0.246 0.000 1.066 229 M CA 1.705 57.178 55.300 0.287 0.000 1.127 229 M CB -0.242 32.440 32.600 0.137 0.000 1.379 229 M HN 0.455 nan 8.290 nan 0.000 0.420 230 Q N 0.589 120.505 119.800 0.193 0.000 2.084 230 Q HA -0.165 4.171 4.340 -0.006 0.000 0.202 230 Q C 2.073 178.221 176.000 0.247 0.000 0.978 230 Q CA 1.671 57.581 55.803 0.179 0.000 0.844 230 Q CB -0.146 28.676 28.738 0.139 0.000 0.898 230 Q HN 0.383 nan 8.270 nan 0.000 0.426 231 Q N -0.604 119.374 119.800 0.297 0.000 2.135 231 Q HA -0.129 4.208 4.340 -0.006 0.000 0.204 231 Q C 1.947 178.189 176.000 0.403 0.000 0.981 231 Q CA 1.627 57.666 55.803 0.392 0.000 0.856 231 Q CB -0.470 28.439 28.738 0.285 0.000 0.902 231 Q HN 0.498 nan 8.270 nan 0.000 0.425 232 A N 1.024 124.041 122.820 0.329 0.000 1.929 232 A HA -0.173 4.144 4.320 -0.006 0.000 0.216 232 A C 1.931 179.619 177.584 0.173 0.000 1.176 232 A CA 1.568 53.769 52.037 0.273 0.000 0.628 232 A CB -0.367 18.833 19.000 0.334 0.000 0.816 232 A HN 0.273 nan 8.150 nan 0.000 0.444 233 D N 0.237 120.744 120.400 0.178 0.000 2.077 233 D HA -0.149 4.488 4.640 -0.006 0.000 0.196 233 D C 1.250 177.590 176.300 0.066 0.000 0.986 233 D CA 1.547 55.608 54.000 0.102 0.000 0.829 233 D CB -0.241 40.623 40.800 0.107 0.000 0.983 233 D HN 0.311 nan 8.370 nan 0.000 0.453 234 D N -0.767 119.687 120.400 0.090 0.000 2.084 234 D HA -0.139 4.497 4.640 -0.006 0.000 0.194 234 D C 2.062 178.269 176.300 -0.155 0.000 0.990 234 D CA 0.951 54.907 54.000 -0.073 0.000 0.826 234 D CB -0.531 40.199 40.800 -0.117 0.000 0.971 234 D HN 0.434 nan 8.370 nan 0.000 0.453 235 W N 0.041 121.370 121.300 0.047 0.000 2.630 235 W HA 0.291 4.948 4.660 -0.006 0.000 0.271 235 W C 1.923 178.461 176.519 0.031 0.000 1.244 235 W CA -0.054 57.318 57.345 0.045 0.000 1.353 235 W CB -0.161 29.339 29.460 0.066 0.000 1.080 235 W HN -0.124 nan 8.180 nan 0.000 0.594 236 L N -0.178 121.180 121.223 0.224 0.000 2.693 236 L HA 0.407 4.744 4.340 -0.006 0.000 0.235 236 L C 1.695 178.567 176.870 0.003 0.000 1.127 236 L CA 0.602 55.508 54.840 0.109 0.000 0.914 236 L CB -0.374 41.740 42.059 0.092 0.000 1.193 236 L HN 0.179 nan 8.230 nan 0.000 0.502 237 G N 1.054 109.850 108.800 -0.006 0.000 2.148 237 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.254 237 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.254 237 G C 0.264 175.102 174.900 -0.103 0.000 0.981 237 G CA -0.257 44.810 45.100 -0.054 0.000 0.670 237 G HN 0.180 nan 8.290 nan 0.000 0.528 238 I N 2.566 123.052 120.570 -0.140 0.000 2.347 238 I HA 0.230 4.396 4.170 -0.006 0.000 0.294 238 I C -1.518 174.566 176.117 -0.056 0.000 1.090 238 I CA -2.439 58.721 61.300 -0.233 0.000 1.314 238 I CB 0.174 37.845 38.000 -0.547 0.000 1.423 238 I HN -0.002 nan 8.210 nan 0.000 0.503 239 P HA 0.132 nan 4.420 nan 0.000 0.274 239 P C -0.813 176.613 177.300 0.210 0.000 1.231 239 P CA -0.518 62.616 63.100 0.056 0.000 0.790 239 P CB 0.688 32.385 31.700 -0.005 0.000 0.951 240 Q N 1.123 121.039 119.800 0.193 0.000 3.027 240 Q HA 0.103 4.439 4.340 -0.006 0.000 0.260 240 Q C 1.332 177.439 176.000 0.178 0.000 1.379 240 Q CA -0.366 55.562 55.803 0.209 0.000 1.038 240 Q CB -0.121 28.680 28.738 0.105 0.000 1.578 240 Q HN 0.311 nan 8.270 nan 0.000 0.571 241 V N -0.829 119.252 119.914 0.278 0.000 2.626 241 V HA 0.005 4.121 4.120 -0.006 0.000 0.252 241 V C 0.960 177.179 176.094 0.208 0.000 1.067 241 V CA 0.960 63.416 62.300 0.259 0.000 1.081 241 V CB -0.223 31.825 31.823 0.376 0.000 0.686 241 V HN 0.526 nan 8.190 nan 0.000 0.468 242 I N 1.498 122.164 120.570 0.161 0.000 2.562 242 I HA 0.546 4.713 4.170 -0.006 0.000 0.301 242 I C 0.437 176.534 176.117 -0.034 0.000 1.003 242 I CA -0.374 60.957 61.300 0.051 0.000 1.127 242 I CB 2.156 40.168 38.000 0.021 0.000 1.304 242 I HN 0.357 nan 8.210 nan 0.000 0.446 243 T N 2.866 117.405 114.554 -0.024 0.000 2.918 243 T HA 0.438 4.784 4.350 -0.006 0.000 0.283 243 T C -2.072 172.593 174.700 -0.059 0.000 1.001 243 T CA -1.631 60.449 62.100 -0.033 0.000 1.041 243 T CB 1.397 70.261 68.868 -0.006 0.000 1.028 243 T HN 0.354 nan 8.240 nan 0.000 0.511 244 P HA -0.129 nan 4.420 nan 0.000 0.216 244 P C 1.320 178.611 177.300 -0.015 0.000 1.157 244 P CA 1.217 64.297 63.100 -0.034 0.000 0.880 244 P CB 0.041 31.734 31.700 -0.012 0.000 0.791 245 E N -0.304 119.890 120.200 -0.009 0.000 2.097 245 E HA -0.213 4.133 4.350 -0.006 0.000 0.196 245 E C 1.978 178.576 176.600 -0.003 0.000 1.000 245 E CA 1.427 57.825 56.400 -0.003 0.000 0.804 245 E CB -0.687 29.011 29.700 -0.002 0.000 0.740 245 E HN 0.442 nan 8.360 nan 0.000 0.454 246 E N -0.008 120.186 120.200 -0.010 0.000 2.072 246 E HA -0.087 4.259 4.350 -0.006 0.000 0.190 246 E C 2.151 178.746 176.600 -0.008 0.000 0.982 246 E CA 0.654 57.048 56.400 -0.010 0.000 0.803 246 E CB -0.089 29.603 29.700 -0.012 0.000 0.755 246 E HN 0.249 nan 8.360 nan 0.000 0.453 247 I N 1.037 121.595 120.570 -0.020 0.000 2.546 247 I HA -0.156 4.010 4.170 -0.006 0.000 0.255 247 I C 1.879 178.024 176.117 0.047 0.000 1.163 247 I CA 0.752 62.047 61.300 -0.008 0.000 1.457 247 I CB 0.332 38.291 38.000 -0.068 0.000 1.092 247 I HN 0.011 nan 8.210 nan 0.000 0.434 248 V N -2.685 117.257 119.914 0.047 0.000 3.647 248 V HA 0.127 4.243 4.120 -0.006 0.000 0.279 248 V C 0.841 176.965 176.094 0.050 0.000 1.314 248 V CA -0.319 62.023 62.300 0.070 0.000 1.125 248 V CB -0.856 31.008 31.823 0.068 0.000 0.907 248 V HN 0.206 nan 8.190 nan 0.000 0.434 249 D N 2.432 122.850 120.400 0.031 0.000 2.533 249 D HA 0.043 4.679 4.640 -0.006 0.000 0.236 249 D C -1.365 174.950 176.300 0.024 0.000 1.137 249 D CA -0.826 53.185 54.000 0.019 0.000 0.867 249 D CB 1.957 42.761 40.800 0.006 0.000 1.170 249 D HN 0.175 nan 8.370 nan 0.000 0.474 250 P HA -0.096 nan 4.420 nan 0.000 0.218 250 P C 0.363 177.670 177.300 0.012 0.000 1.146 250 P CA 1.015 64.127 63.100 0.019 0.000 0.813 250 P CB 0.282 31.989 31.700 0.013 0.000 0.778 251 N N -1.183 117.518 118.700 0.003 0.000 2.338 251 N HA 0.075 4.812 4.740 -0.006 0.000 0.251 251 N C -0.303 175.195 175.510 -0.020 0.000 1.199 251 N CA -0.205 52.840 53.050 -0.009 0.000 0.879 251 N CB 0.740 39.218 38.487 -0.015 0.000 1.159 251 N HN -0.005 nan 8.380 nan 0.000 0.514 252 V N 1.682 121.591 119.914 -0.008 0.000 2.788 252 V HA -0.094 4.022 4.120 -0.006 0.000 0.307 252 V C 0.214 176.281 176.094 -0.045 0.000 1.069 252 V CA 0.026 62.315 62.300 -0.019 0.000 1.173 252 V CB 0.683 32.511 31.823 0.008 0.000 0.925 252 V HN 0.258 nan 8.190 nan 0.000 0.492 253 D N 4.843 125.193 120.400 -0.082 0.000 2.390 253 D HA 0.079 4.715 4.640 -0.006 0.000 0.249 253 D C 1.178 177.389 176.300 -0.148 0.000 1.144 253 D CA 0.312 54.227 54.000 -0.142 0.000 0.880 253 D CB 1.081 41.771 40.800 -0.184 0.000 1.182 253 D HN 0.709 nan 8.370 nan 0.000 0.451 254 K N 3.178 123.447 120.400 -0.219 0.000 2.155 254 K HA -0.182 4.134 4.320 -0.006 0.000 0.203 254 K C 1.204 177.653 176.600 -0.252 0.000 1.052 254 K CA 1.055 57.235 56.287 -0.178 0.000 0.948 254 K CB -0.373 32.032 32.500 -0.158 0.000 0.728 254 K HN 0.579 nan 8.250 nan 0.000 0.448 255 H N 0.588 119.474 119.070 -0.307 0.000 2.456 255 H HA 0.021 4.574 4.556 -0.006 0.000 0.296 255 H C 1.982 177.182 175.328 -0.214 0.000 1.079 255 H CA 1.242 56.956 56.048 -0.557 0.000 1.322 255 H CB 0.260 29.316 29.762 -1.176 0.000 1.388 255 H HN 0.230 nan 8.280 nan 0.000 0.538 256 S N -0.087 115.587 115.700 -0.043 0.000 2.387 256 S HA -0.109 4.357 4.470 -0.006 0.000 0.226 256 S C 2.363 177.021 174.600 0.096 0.000 1.026 256 S CA 0.909 59.148 58.200 0.065 0.000 0.972 256 S CB -0.042 63.142 63.200 -0.027 0.000 0.814 256 S HN 0.159 nan 8.310 nan 0.000 0.477 257 V N 2.140 122.073 119.914 0.032 0.000 2.358 257 V HA -0.166 3.950 4.120 -0.006 0.000 0.246 257 V C 2.195 178.306 176.094 0.029 0.000 1.047 257 V CA 1.591 63.911 62.300 0.034 0.000 1.035 257 V CB -0.670 31.157 31.823 0.007 0.000 0.658 257 V HN 0.470 nan 8.190 nan 0.000 0.452 258 M N -0.302 119.260 119.600 -0.065 0.000 2.159 258 M HA -0.172 4.304 4.480 -0.006 0.000 0.263 258 M C 2.275 178.580 176.300 0.008 0.000 1.063 258 M CA 2.037 57.225 55.300 -0.187 0.000 1.110 258 M CB -0.773 31.687 32.600 -0.235 0.000 1.374 258 M HN 0.359 nan 8.290 nan 0.000 0.411 259 T N -0.344 114.292 114.554 0.136 0.000 2.708 259 T HA -0.211 4.135 4.350 -0.006 0.000 0.266 259 T C 1.536 176.310 174.700 0.123 0.000 1.037 259 T CA 1.557 63.713 62.100 0.094 0.000 1.146 259 T CB -0.479 68.483 68.868 0.157 0.000 0.865 259 T HN 0.416 nan 8.240 nan 0.000 0.435 260 Y N 1.724 122.081 120.300 0.095 0.000 2.114 260 Y HA -0.042 4.504 4.550 -0.006 0.000 0.284 260 Y C 2.009 178.021 175.900 0.186 0.000 1.143 260 Y CA 1.180 59.363 58.100 0.139 0.000 1.135 260 Y CB -0.551 37.980 38.460 0.118 0.000 0.980 260 Y HN 0.112 nan 8.280 nan 0.000 0.499 261 L N 0.063 121.321 121.223 0.057 0.000 2.201 261 L HA -0.168 4.168 4.340 -0.006 0.000 0.212 261 L C 2.618 179.515 176.870 0.045 0.000 1.105 261 L CA 1.368 56.231 54.840 0.038 0.000 0.775 261 L CB -0.824 41.215 42.059 -0.034 0.000 0.913 261 L HN 0.397 nan 8.230 nan 0.000 0.440 262 S N -0.804 114.873 115.700 -0.038 0.000 2.469 262 S HA -0.214 4.252 4.470 -0.006 0.000 0.238 262 S C 1.743 176.273 174.600 -0.117 0.000 0.998 262 S CA 0.751 58.886 58.200 -0.109 0.000 0.957 262 S CB -0.274 62.853 63.200 -0.122 0.000 0.764 262 S HN 0.515 nan 8.310 nan 0.000 0.514 263 Q N -0.342 119.403 119.800 -0.092 0.000 2.291 263 Q HA 0.045 4.381 4.340 -0.006 0.000 0.205 263 Q C 1.352 177.199 176.000 -0.255 0.000 0.970 263 Q CA 1.142 56.852 55.803 -0.156 0.000 0.876 263 Q CB -0.345 28.252 28.738 -0.236 0.000 0.935 263 Q HN 0.647 nan 8.270 nan 0.000 0.455 264 F N 1.089 120.864 119.950 -0.292 0.000 2.084 264 F HA -0.110 4.414 4.527 -0.005 0.000 0.296 264 F C -0.543 175.024 175.800 -0.388 0.000 1.111 264 F CA 1.014 58.870 58.000 -0.241 0.000 1.224 264 F CB -1.312 37.626 39.000 -0.103 0.000 0.991 264 F HN 0.115 nan 8.300 nan 0.000 0.471 265 P HA -0.124 nan 4.420 nan 0.000 0.221 265 P C 1.333 178.452 177.300 -0.301 0.000 1.155 265 P CA 1.344 63.991 63.100 -0.754 0.000 0.812 265 P CB 0.016 30.887 31.700 -1.381 0.000 0.801 266 K N 1.596 121.853 120.400 -0.237 0.000 2.074 266 K HA -0.126 4.190 4.320 -0.006 0.000 0.209 266 K C 2.007 178.565 176.600 -0.071 0.000 1.048 266 K CA 1.949 58.169 56.287 -0.112 0.000 0.926 266 K CB -1.404 31.066 32.500 -0.052 0.000 0.713 266 K HN -0.008 nan 8.250 nan 0.000 0.444 267 A N 0.433 123.202 122.820 -0.085 0.000 2.209 267 A HA -0.013 4.303 4.320 -0.006 0.000 0.212 267 A C -0.074 177.511 177.584 0.002 0.000 1.158 267 A CA 1.108 53.114 52.037 -0.051 0.000 0.742 267 A CB -0.491 18.455 19.000 -0.089 0.000 0.790 267 A HN 0.464 nan 8.150 nan 0.000 0.472 268 K N -1.286 119.123 120.400 0.015 0.000 3.161 268 K HA -0.141 4.175 4.320 -0.006 0.000 0.270 268 K C -0.352 176.344 176.600 0.160 0.000 1.115 268 K CA 0.487 56.824 56.287 0.082 0.000 0.789 268 K CB -2.284 30.252 32.500 0.060 0.000 1.256 268 K HN 0.529 nan 8.250 nan 0.000 0.492 269 L N 0.000 121.368 121.223 0.241 0.000 2.949 269 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 269 L CA 0.000 55.030 54.840 0.317 0.000 0.813 269 L CB 0.000 42.290 42.059 0.384 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502