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 1nov_1_A DATA FIRST_RESID 55 DATA SEQUENCE NMLKMSAPGL DFLKCAFASP DFSTDPGKGI PDKFQGLVLP KKHCLTQSIT DATA SEQUENCE FTPGKQTMLL VAPIPGIACL KAEANVGASX FSGVPLASVE FPGFDQLFGT DATA SEQUENCE SATDTAANVT AFRYASMAAG VYPTSNLMQF AGSIQVYKIP LKQVLNSYSQ DATA SEQUENCE TVTTNLAQNT IAIDGLEALD ALPNNNYSGS FIEGCYSQSV CNEPEFEFHP DATA SEQUENCE IMEGYASVPP ANVTNAQASM FTNLTFSXXX GARYTGLGDM DAIAILVTTP DATA SEQUENCE TGAVNTAVLK VWACVEYRPN PNSTLYEFAR ESPANDEYAL AAYRKIARDI DATA SEQUENCE PIAVACKDNX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXAVPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.485 175.510 -0.041 0.000 1.280 55 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 55 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 56 M N -0.345 119.234 119.600 -0.035 0.000 7.037 56 M HA -0.193 4.287 4.480 -0.000 0.000 0.293 56 M C 0.613 176.885 176.300 -0.046 0.000 0.471 56 M CA 2.477 57.754 55.300 -0.038 0.000 1.268 56 M CB -1.701 30.876 32.600 -0.039 0.000 0.689 56 M HN 0.934 nan 8.290 nan 0.000 0.567 57 L N 1.099 122.282 121.223 -0.068 0.000 2.446 57 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 57 L C 0.018 176.799 176.870 -0.148 0.000 0.975 57 L CA -0.178 54.611 54.840 -0.086 0.000 0.848 57 L CB 1.242 43.255 42.059 -0.076 0.000 1.225 57 L HN 1.135 nan 8.230 nan 0.000 0.410 58 K N 2.731 123.057 120.400 -0.124 0.000 2.208 58 K HA 0.836 5.156 4.320 -0.000 0.000 0.241 58 K C -0.565 175.990 176.600 -0.075 0.000 1.087 58 K CA -0.723 55.471 56.287 -0.154 0.000 0.883 58 K CB 1.377 33.826 32.500 -0.085 0.000 1.360 58 K HN 0.527 nan 8.250 nan 0.000 0.496 59 M N 3.028 122.631 119.600 0.005 0.000 2.200 59 M HA 0.198 4.678 4.480 -0.000 0.000 0.355 59 M C 0.450 176.785 176.300 0.059 0.000 1.283 59 M CA -0.487 54.883 55.300 0.116 0.000 1.124 59 M CB 1.114 33.837 32.600 0.205 0.000 1.625 59 M HN 0.827 nan 8.290 nan 0.000 0.463 60 S N 2.541 118.272 115.700 0.051 0.000 2.560 60 S HA 0.221 4.691 4.470 -0.000 0.000 0.284 60 S C 1.162 175.775 174.600 0.022 0.000 1.327 60 S CA -0.284 57.928 58.200 0.019 0.000 1.055 60 S CB 1.070 64.271 63.200 0.003 0.000 0.868 60 S HN 0.785 nan 8.310 nan 0.000 0.506 61 A N 4.166 126.988 122.820 0.004 0.000 1.903 61 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 61 A C 0.305 177.887 177.584 -0.002 0.000 1.191 61 A CA 1.704 53.739 52.037 -0.003 0.000 0.638 61 A CB -2.068 16.922 19.000 -0.016 0.000 0.823 61 A HN 0.830 nan 8.150 nan 0.000 0.451 62 P HA -0.112 nan 4.420 nan 0.000 0.220 62 P C 1.647 178.962 177.300 0.025 0.000 1.148 62 P CA 1.780 64.872 63.100 -0.013 0.000 0.803 62 P CB -0.435 31.241 31.700 -0.040 0.000 0.782 63 G N 0.576 109.399 108.800 0.037 0.000 2.394 63 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 63 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 63 G C 1.510 176.515 174.900 0.175 0.000 1.165 63 G CA 0.449 45.610 45.100 0.101 0.000 0.784 63 G HN 0.248 nan 8.290 nan 0.000 0.535 64 L N 0.844 122.131 121.223 0.106 0.000 2.056 64 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 64 L C 1.963 178.855 176.870 0.036 0.000 1.078 64 L CA 2.060 56.950 54.840 0.084 0.000 0.749 64 L CB -0.478 41.611 42.059 0.050 0.000 0.901 64 L HN 0.059 nan 8.230 nan 0.000 0.433 65 D N -0.912 119.492 120.400 0.008 0.000 2.178 65 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 65 D C 1.908 178.210 176.300 0.004 0.000 0.980 65 D CA 1.341 55.309 54.000 -0.054 0.000 0.842 65 D CB -0.299 40.466 40.800 -0.058 0.000 0.948 65 D HN 0.435 nan 8.370 nan 0.000 0.472 66 F N 1.163 121.062 119.950 -0.084 0.000 2.161 66 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 66 F C 1.737 177.511 175.800 -0.043 0.000 1.089 66 F CA 1.148 59.088 58.000 -0.100 0.000 1.282 66 F CB -0.351 38.560 39.000 -0.148 0.000 1.010 66 F HN -0.066 nan 8.300 nan 0.000 0.485 67 L N 0.106 121.228 121.223 -0.168 0.000 2.056 67 L HA -0.193 4.146 4.340 -0.000 0.000 0.207 67 L C 2.476 179.345 176.870 -0.002 0.000 1.078 67 L CA 1.487 56.259 54.840 -0.112 0.000 0.749 67 L CB -0.738 41.390 42.059 0.116 0.000 0.901 67 L HN 0.089 nan 8.230 nan 0.000 0.433 68 K N -0.628 119.757 120.400 -0.024 0.000 2.026 68 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 68 K C 2.300 178.918 176.600 0.031 0.000 1.048 68 K CA 1.625 57.923 56.287 0.017 0.000 0.929 68 K CB -0.597 31.673 32.500 -0.383 0.000 0.713 68 K HN 0.338 nan 8.250 nan 0.000 0.439 69 C N 1.185 120.439 119.300 -0.076 0.000 2.413 69 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 69 C C 2.934 177.856 174.990 -0.113 0.000 1.228 69 C CA 1.421 60.402 59.018 -0.062 0.000 1.731 69 C CB -0.923 26.795 27.740 -0.038 0.000 2.042 69 C HN 0.547 nan 8.230 nan 0.000 0.468 70 A N -0.863 121.777 122.820 -0.300 0.000 1.877 70 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 70 A C 1.801 179.078 177.584 -0.513 0.000 1.186 70 A CA 1.985 53.728 52.037 -0.491 0.000 0.620 70 A CB -0.680 17.794 19.000 -0.877 0.000 0.822 70 A HN 0.615 nan 8.150 nan 0.000 0.443 71 F N -0.915 119.028 119.950 -0.010 0.000 2.399 71 F HA 0.431 4.958 4.527 -0.000 0.000 0.282 71 F C 1.730 177.582 175.800 0.087 0.000 1.027 71 F CA 0.365 58.375 58.000 0.017 0.000 1.333 71 F CB -0.337 38.658 39.000 -0.009 0.000 1.132 71 F HN 0.109 nan 8.300 nan 0.000 0.590 72 A N -0.030 122.954 122.820 0.273 0.000 3.079 72 A HA 0.460 4.780 4.320 -0.000 0.000 0.315 72 A C 1.052 178.698 177.584 0.103 0.000 1.334 72 A CA -0.175 51.952 52.037 0.149 0.000 1.048 72 A CB -0.626 18.452 19.000 0.131 0.000 1.156 72 A HN 0.200 nan 8.150 nan 0.000 0.523 73 S N 2.204 117.873 115.700 -0.052 0.000 2.356 73 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 73 S C -0.457 173.982 174.600 -0.269 0.000 1.032 73 S CA 1.816 59.890 58.200 -0.209 0.000 1.005 73 S CB -0.744 62.142 63.200 -0.524 0.000 0.867 73 S HN 0.730 nan 8.310 nan 0.000 0.449 74 P HA 0.229 nan 4.420 nan 0.000 0.257 74 P C -0.524 176.609 177.300 -0.278 0.000 1.281 74 P CA 0.536 63.462 63.100 -0.290 0.000 0.826 74 P CB 0.077 31.600 31.700 -0.295 0.000 1.237 75 D N -0.341 119.780 120.400 -0.464 0.000 2.355 75 D HA 0.079 4.718 4.640 -0.000 0.000 0.218 75 D C 0.429 176.176 176.300 -0.922 0.000 1.004 75 D CA 0.715 54.258 54.000 -0.763 0.000 0.880 75 D CB -0.207 39.970 40.800 -1.038 0.000 0.911 75 D HN 0.244 nan 8.370 nan 0.000 0.528 76 F N -0.654 119.263 119.950 -0.055 0.000 2.618 76 F HA 0.312 4.839 4.527 -0.000 0.000 0.332 76 F C 1.820 177.610 175.800 -0.017 0.000 1.061 76 F CA -1.062 56.919 58.000 -0.031 0.000 0.974 76 F CB 0.840 39.825 39.000 -0.026 0.000 1.310 76 F HN -0.406 nan 8.300 nan 0.000 0.491 77 S N -0.698 115.115 115.700 0.189 0.000 2.374 77 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 77 S C 0.687 175.348 174.600 0.100 0.000 1.037 77 S CA 1.856 60.119 58.200 0.104 0.000 1.024 77 S CB -0.320 62.930 63.200 0.083 0.000 0.861 77 S HN 0.788 nan 8.310 nan 0.000 0.456 78 T N -0.058 114.567 114.554 0.118 0.000 2.923 78 T HA 0.322 4.671 4.350 -0.000 0.000 0.311 78 T C -1.906 172.847 174.700 0.088 0.000 1.183 78 T CA -0.948 61.204 62.100 0.088 0.000 1.020 78 T CB 1.832 70.728 68.868 0.048 0.000 1.165 78 T HN -0.106 nan 8.240 nan 0.000 0.482 79 D N 3.506 123.954 120.400 0.079 0.000 2.412 79 D HA 0.222 4.862 4.640 -0.000 0.000 0.257 79 D C -1.822 174.467 176.300 -0.018 0.000 1.217 79 D CA -1.530 52.500 54.000 0.050 0.000 0.897 79 D CB 1.372 42.206 40.800 0.057 0.000 1.132 79 D HN 0.337 nan 8.370 nan 0.000 0.493 80 P HA 0.182 nan 4.420 nan 0.000 0.254 80 P C 0.072 177.329 177.300 -0.071 0.000 1.631 80 P CA -0.187 62.841 63.100 -0.119 0.000 0.861 80 P CB 0.186 31.736 31.700 -0.249 0.000 1.663 81 G N 1.062 109.841 108.800 -0.036 0.000 2.588 81 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.297 81 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.297 81 G C 0.497 175.386 174.900 -0.018 0.000 0.874 81 G CA -0.358 44.735 45.100 -0.011 0.000 1.607 81 G HN 0.192 nan 8.290 nan 0.000 0.486 82 K N 1.741 122.130 120.400 -0.017 0.000 2.520 82 K HA 0.363 4.683 4.320 -0.000 0.000 0.205 82 K C 1.393 177.967 176.600 -0.045 0.000 1.035 82 K CA 0.377 56.646 56.287 -0.031 0.000 1.188 82 K CB 0.323 32.802 32.500 -0.035 0.000 0.894 82 K HN 0.774 nan 8.250 nan 0.000 0.497 83 G N 1.267 110.042 108.800 -0.041 0.000 2.512 83 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 83 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 83 G C -0.911 173.878 174.900 -0.186 0.000 1.295 83 G CA -0.988 44.061 45.100 -0.085 0.000 0.934 83 G HN 0.130 nan 8.290 nan 0.000 0.554 84 I N 2.266 122.630 120.570 -0.342 0.000 2.389 84 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 84 I C -1.819 173.918 176.117 -0.632 0.000 0.999 84 I CA -2.122 58.722 61.300 -0.760 0.000 1.129 84 I CB 2.617 40.087 38.000 -0.883 0.000 1.288 84 I HN 0.306 nan 8.210 nan 0.000 0.444 85 P HA 0.051 nan 4.420 nan 0.000 0.232 85 P C -0.790 176.272 177.300 -0.396 0.000 1.738 85 P CA 0.212 63.058 63.100 -0.422 0.000 0.948 85 P CB -0.232 31.264 31.700 -0.340 0.000 1.943 86 D N 0.671 120.851 120.400 -0.366 0.000 2.228 86 D HA 0.138 4.778 4.640 -0.000 0.000 0.247 86 D C 1.125 177.367 176.300 -0.096 0.000 0.995 86 D CA -0.894 52.950 54.000 -0.260 0.000 0.903 86 D CB 1.409 42.017 40.800 -0.319 0.000 1.205 86 D HN -0.068 nan 8.370 nan 0.000 0.459 87 K N 1.780 122.160 120.400 -0.034 0.000 2.795 87 K HA 0.039 4.359 4.320 -0.000 0.000 0.223 87 K C -0.292 176.360 176.600 0.086 0.000 0.965 87 K CA 0.014 56.307 56.287 0.010 0.000 1.092 87 K CB -0.560 31.950 32.500 0.016 0.000 0.900 87 K HN 0.257 nan 8.250 nan 0.000 0.483 88 F N 1.573 121.493 119.950 -0.051 0.000 2.449 88 F HA 0.238 4.765 4.527 -0.000 0.000 0.342 88 F C -0.175 175.613 175.800 -0.021 0.000 1.127 88 F CA -0.787 57.211 58.000 -0.003 0.000 0.975 88 F CB 1.738 40.777 39.000 0.065 0.000 1.146 88 F HN -0.049 nan 8.300 nan 0.000 0.444 89 Q N 4.860 124.275 119.800 -0.641 0.000 2.182 89 Q HA 0.280 4.620 4.340 -0.000 0.000 0.270 89 Q C 0.600 176.172 176.000 -0.714 0.000 0.861 89 Q CA -0.464 55.014 55.803 -0.542 0.000 1.098 89 Q CB 1.275 29.849 28.738 -0.274 0.000 1.188 89 Q HN 0.893 nan 8.270 nan 0.000 0.464 90 G N 0.652 108.566 108.800 -1.477 0.000 2.616 90 G HA2 0.322 4.282 3.960 -0.000 0.000 0.268 90 G HA3 0.322 4.282 3.960 -0.000 0.000 0.268 90 G C -0.635 174.030 174.900 -0.392 0.000 1.213 90 G CA -0.610 43.959 45.100 -0.885 0.000 0.926 90 G HN 0.303 nan 8.290 nan 0.000 0.523 91 L N 0.716 121.844 121.223 -0.160 0.000 2.361 91 L HA 0.489 4.829 4.340 -0.000 0.000 0.278 91 L C -0.339 176.527 176.870 -0.006 0.000 1.113 91 L CA -0.163 54.612 54.840 -0.107 0.000 0.849 91 L CB 0.570 42.536 42.059 -0.156 0.000 1.155 91 L HN 0.167 nan 8.230 nan 0.000 0.452 92 V N 5.736 125.661 119.914 0.019 0.000 3.074 92 V HA 0.459 4.579 4.120 -0.000 0.000 0.314 92 V C -0.702 175.420 176.094 0.047 0.000 1.117 92 V CA -0.805 61.559 62.300 0.106 0.000 1.014 92 V CB 2.259 34.224 31.823 0.236 0.000 1.057 92 V HN 0.643 nan 8.190 nan 0.000 0.438 93 L N 4.822 126.104 121.223 0.099 0.000 2.388 93 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 93 L C -2.741 174.203 176.870 0.123 0.000 0.995 93 L CA -1.514 53.378 54.840 0.087 0.000 0.864 93 L CB 2.205 44.317 42.059 0.088 0.000 1.216 93 L HN 0.438 nan 8.230 nan 0.000 0.430 94 P HA 0.273 nan 4.420 nan 0.000 0.292 94 P C -1.410 175.862 177.300 -0.046 0.000 1.326 94 P CA -0.290 62.809 63.100 -0.003 0.000 0.787 94 P CB 0.974 32.658 31.700 -0.025 0.000 0.903 95 K N 3.257 123.605 120.400 -0.086 0.000 2.235 95 K HA 0.286 4.606 4.320 -0.000 0.000 0.266 95 K C -0.194 176.183 176.600 -0.372 0.000 0.980 95 K CA -0.665 55.476 56.287 -0.243 0.000 0.849 95 K CB 1.170 33.478 32.500 -0.320 0.000 1.098 95 K HN 0.280 nan 8.250 nan 0.000 0.445 96 K N 3.527 123.765 120.400 -0.269 0.000 2.231 96 K HA 0.155 4.475 4.320 -0.000 0.000 0.255 96 K C -0.729 175.755 176.600 -0.194 0.000 1.108 96 K CA -0.340 55.846 56.287 -0.169 0.000 0.997 96 K CB 0.253 32.725 32.500 -0.048 0.000 1.549 96 K HN 0.508 nan 8.250 nan 0.000 0.419 97 H N 0.228 119.154 119.070 -0.240 0.000 2.790 97 H HA 0.146 4.702 4.556 -0.000 0.000 0.358 97 H C -0.195 174.868 175.328 -0.442 0.000 1.103 97 H CA -0.065 55.634 56.048 -0.583 0.000 1.426 97 H CB 0.818 29.720 29.762 -1.432 0.000 1.424 97 H HN 0.458 nan 8.280 nan 0.000 0.599 98 C N 4.867 124.062 119.300 -0.175 0.000 2.947 98 C HA 0.404 4.864 4.460 -0.000 0.000 0.401 98 C C -1.370 173.721 174.990 0.169 0.000 1.019 98 C CA -0.877 58.166 59.018 0.040 0.000 1.230 98 C CB -0.542 27.218 27.740 0.034 0.000 1.644 98 C HN 0.850 nan 8.230 nan 0.000 0.523 99 L N 6.143 127.522 121.223 0.261 0.000 2.305 99 L HA 0.786 5.126 4.340 -0.000 0.000 0.284 99 L C -0.227 176.625 176.870 -0.030 0.000 1.013 99 L CA 0.398 55.336 54.840 0.163 0.000 0.819 99 L CB 1.828 43.971 42.059 0.140 0.000 1.227 99 L HN 0.791 nan 8.230 nan 0.000 0.417 100 T N 4.804 119.347 114.554 -0.019 0.000 2.791 100 T HA 0.430 4.779 4.350 -0.000 0.000 0.288 100 T C -0.878 173.814 174.700 -0.014 0.000 0.999 100 T CA -0.330 61.743 62.100 -0.045 0.000 0.952 100 T CB 1.098 69.943 68.868 -0.038 0.000 0.938 100 T HN 0.671 nan 8.240 nan 0.000 0.444 101 Q N 1.781 121.573 119.800 -0.014 0.000 2.345 101 Q HA 0.462 4.802 4.340 -0.000 0.000 0.275 101 Q C -1.268 174.728 176.000 -0.005 0.000 1.063 101 Q CA -0.644 55.153 55.803 -0.011 0.000 0.819 101 Q CB 1.856 30.580 28.738 -0.023 0.000 1.356 101 Q HN 0.570 nan 8.270 nan 0.000 0.418 102 S N 3.789 119.482 115.700 -0.011 0.000 2.439 102 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 102 S C -0.147 174.416 174.600 -0.061 0.000 1.170 102 S CA -0.319 57.875 58.200 -0.009 0.000 1.054 102 S CB 0.164 63.364 63.200 -0.001 0.000 0.956 102 S HN 0.401 nan 8.310 nan 0.000 0.490 103 I N 2.381 122.889 120.570 -0.104 0.000 2.493 103 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 103 I C 0.220 176.119 176.117 -0.364 0.000 0.998 103 I CA -0.445 60.680 61.300 -0.292 0.000 1.137 103 I CB 2.186 39.900 38.000 -0.477 0.000 1.310 103 I HN 0.445 nan 8.210 nan 0.000 0.445 104 T N 5.968 120.286 114.554 -0.392 0.000 2.864 104 T HA 0.491 4.841 4.350 -0.000 0.000 0.299 104 T C -0.755 173.751 174.700 -0.323 0.000 1.011 104 T CA -0.414 61.535 62.100 -0.252 0.000 0.975 104 T CB 0.009 68.824 68.868 -0.089 0.000 0.962 104 T HN 0.180 nan 8.240 nan 0.000 0.448 105 F N 3.530 123.492 119.950 0.020 0.000 2.506 105 F HA 0.261 4.788 4.527 -0.000 0.000 0.371 105 F C 1.634 177.417 175.800 -0.027 0.000 1.078 105 F CA -0.508 57.491 58.000 -0.001 0.000 1.195 105 F CB 0.438 39.432 39.000 -0.011 0.000 1.099 105 F HN 0.396 nan 8.300 nan 0.000 0.548 106 T N 6.263 120.889 114.554 0.120 0.000 2.793 106 T HA 0.076 4.426 4.350 -0.000 0.000 0.289 106 T C -2.223 172.510 174.700 0.055 0.000 0.956 106 T CA -1.016 61.120 62.100 0.060 0.000 1.177 106 T CB -0.161 68.733 68.868 0.043 0.000 0.897 106 T HN 0.285 nan 8.240 nan 0.000 0.533 107 P HA 0.172 nan 4.420 nan 0.000 0.268 107 P C 0.918 178.216 177.300 -0.002 0.000 1.204 107 P CA 0.293 63.394 63.100 0.002 0.000 0.768 107 P CB 0.568 32.263 31.700 -0.009 0.000 0.842 108 G N 1.755 110.549 108.800 -0.010 0.000 2.157 108 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 108 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 108 G C -0.068 174.825 174.900 -0.012 0.000 0.979 108 G CA -0.065 45.026 45.100 -0.015 0.000 0.650 108 G HN 0.619 nan 8.290 nan 0.000 0.529 109 K N -0.393 120.010 120.400 0.005 0.000 2.508 109 K HA 0.463 4.783 4.320 -0.000 0.000 0.260 109 K C -0.454 176.175 176.600 0.048 0.000 0.949 109 K CA -0.851 55.443 56.287 0.012 0.000 0.834 109 K CB 1.689 34.200 32.500 0.019 0.000 1.365 109 K HN 0.243 nan 8.250 nan 0.000 0.437 110 Q N 1.136 120.969 119.800 0.055 0.000 2.256 110 Q HA 0.249 4.589 4.340 -0.000 0.000 0.254 110 Q C -0.378 175.772 176.000 0.250 0.000 0.916 110 Q CA -0.515 55.372 55.803 0.140 0.000 0.932 110 Q CB 1.438 30.279 28.738 0.173 0.000 1.207 110 Q HN 0.587 nan 8.270 nan 0.000 0.426 111 T N 0.075 114.785 114.554 0.259 0.000 2.786 111 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 111 T C -0.611 174.223 174.700 0.223 0.000 0.992 111 T CA -0.924 61.351 62.100 0.293 0.000 0.954 111 T CB 0.935 70.007 68.868 0.339 0.000 0.934 111 T HN 0.497 nan 8.240 nan 0.000 0.440 112 M N 5.064 124.742 119.600 0.129 0.000 2.108 112 M HA 0.501 4.981 4.480 -0.000 0.000 0.354 112 M C -1.489 174.768 176.300 -0.072 0.000 1.229 112 M CA -0.917 54.307 55.300 -0.126 0.000 1.081 112 M CB 0.147 32.359 32.600 -0.647 0.000 1.606 112 M HN 0.675 nan 8.290 nan 0.000 0.467 113 L N 6.768 127.964 121.223 -0.046 0.000 2.313 113 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 113 L C -1.061 175.753 176.870 -0.095 0.000 1.028 113 L CA -0.775 54.047 54.840 -0.030 0.000 0.871 113 L CB 0.924 43.010 42.059 0.045 0.000 1.242 113 L HN 0.627 nan 8.230 nan 0.000 0.434 114 L N 4.993 126.143 121.223 -0.121 0.000 2.295 114 L HA 0.290 4.630 4.340 -0.000 0.000 0.288 114 L C -0.140 176.671 176.870 -0.099 0.000 1.079 114 L CA -0.005 54.755 54.840 -0.133 0.000 0.830 114 L CB 1.116 43.094 42.059 -0.136 0.000 1.200 114 L HN 0.214 nan 8.230 nan 0.000 0.438 115 V N 6.209 126.066 119.914 -0.095 0.000 2.338 115 V HA 0.581 4.701 4.120 -0.000 0.000 0.255 115 V C 0.760 176.815 176.094 -0.065 0.000 1.082 115 V CA -0.044 62.214 62.300 -0.070 0.000 0.951 115 V CB -0.185 31.612 31.823 -0.044 0.000 1.102 115 V HN 0.890 nan 8.190 nan 0.000 0.489 116 A N 7.382 130.169 122.820 -0.054 0.000 2.320 116 A HA 0.841 5.161 4.320 -0.000 0.000 0.334 116 A C -2.176 175.353 177.584 -0.091 0.000 1.147 116 A CA -1.999 50.002 52.037 -0.059 0.000 0.820 116 A CB 1.144 20.137 19.000 -0.012 0.000 1.218 116 A HN 0.568 nan 8.150 nan 0.000 0.482 117 P HA 0.187 nan 4.420 nan 0.000 0.231 117 P C -0.909 176.205 177.300 -0.309 0.000 1.756 117 P CA 0.563 63.330 63.100 -0.555 0.000 0.990 117 P CB -0.556 30.652 31.700 -0.820 0.000 1.973 118 I N 2.259 122.797 120.570 -0.054 0.000 2.328 118 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 118 I C -1.300 174.814 176.117 -0.004 0.000 1.012 118 I CA -2.801 58.453 61.300 -0.076 0.000 1.195 118 I CB 1.617 39.600 38.000 -0.029 0.000 1.350 118 I HN -0.106 nan 8.210 nan 0.000 0.464 119 P HA -0.295 nan 4.420 nan 0.000 0.217 119 P C 1.387 178.704 177.300 0.028 0.000 0.937 119 P CA 2.131 65.166 63.100 -0.109 0.000 1.028 119 P CB 0.114 31.505 31.700 -0.516 0.000 0.735 120 G N -2.657 106.036 108.800 -0.179 0.000 2.777 120 G HA2 0.069 4.029 3.960 -0.000 0.000 0.211 120 G HA3 0.069 4.029 3.960 -0.000 0.000 0.211 120 G C 0.399 175.506 174.900 0.344 0.000 1.149 120 G CA 0.056 45.269 45.100 0.188 0.000 0.785 120 G HN 0.188 nan 8.290 nan 0.000 0.536 121 I N 0.998 121.665 120.570 0.162 0.000 2.365 121 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 121 I C 1.396 177.357 176.117 -0.259 0.000 1.004 121 I CA -0.363 60.955 61.300 0.031 0.000 1.311 121 I CB 1.877 39.948 38.000 0.119 0.000 1.401 121 I HN 0.023 nan 8.210 nan 0.000 0.491 122 A N 5.163 127.601 122.820 -0.637 0.000 1.854 122 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 122 A C 0.890 178.203 177.584 -0.451 0.000 1.192 122 A CA 1.498 52.859 52.037 -1.126 0.000 0.611 122 A CB -0.367 18.012 19.000 -1.035 0.000 0.832 122 A HN 0.869 nan 8.150 nan 0.000 0.442 123 C N -3.842 115.305 119.300 -0.255 0.000 3.314 123 C HA 0.737 5.196 4.460 -0.000 0.000 0.344 123 C C -1.461 173.475 174.990 -0.091 0.000 1.461 123 C CA -1.361 57.575 59.018 -0.136 0.000 1.249 123 C CB 0.651 28.317 27.740 -0.123 0.000 1.632 123 C HN 0.282 nan 8.230 nan 0.000 0.452 124 L N 2.118 123.291 121.223 -0.084 0.000 2.356 124 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 124 L C -0.079 176.732 176.870 -0.099 0.000 0.996 124 L CA 0.144 54.922 54.840 -0.103 0.000 0.822 124 L CB 1.327 43.318 42.059 -0.114 0.000 1.256 124 L HN 0.906 nan 8.230 nan 0.000 0.413 125 K N 2.389 122.736 120.400 -0.088 0.000 2.164 125 K HA 0.863 5.183 4.320 -0.000 0.000 0.258 125 K C -1.177 175.401 176.600 -0.036 0.000 0.951 125 K CA -0.339 55.918 56.287 -0.050 0.000 0.844 125 K CB 2.420 34.904 32.500 -0.028 0.000 1.099 125 K HN 0.780 nan 8.250 nan 0.000 0.435 126 A N 3.393 126.220 122.820 0.012 0.000 2.594 126 A HA 0.499 4.819 4.320 -0.000 0.000 0.295 126 A C -1.566 176.177 177.584 0.265 0.000 1.071 126 A CA -0.790 51.306 52.037 0.097 0.000 0.685 126 A CB 1.388 20.440 19.000 0.086 0.000 1.285 126 A HN 0.764 nan 8.150 nan 0.000 0.405 127 E N -0.307 120.047 120.200 0.257 0.000 2.312 127 E HA 0.758 5.108 4.350 -0.000 0.000 0.267 127 E C -0.614 176.027 176.600 0.068 0.000 0.894 127 E CA -0.896 55.641 56.400 0.228 0.000 0.773 127 E CB 2.520 32.283 29.700 0.106 0.000 1.241 127 E HN 1.151 nan 8.360 nan 0.000 0.432 128 A N 1.946 124.697 122.820 -0.114 0.000 2.604 128 A HA 0.446 4.766 4.320 -0.000 0.000 0.295 128 A C -1.128 176.323 177.584 -0.222 0.000 1.067 128 A CA -0.884 50.947 52.037 -0.344 0.000 0.683 128 A CB 0.947 19.376 19.000 -0.951 0.000 1.281 128 A HN 0.690 nan 8.150 nan 0.000 0.407 129 N N -0.271 118.322 118.700 -0.177 0.000 2.374 129 N HA 0.308 5.048 4.740 -0.000 0.000 0.241 129 N C -0.039 175.402 175.510 -0.114 0.000 1.262 129 N CA -0.026 52.956 53.050 -0.112 0.000 0.880 129 N CB 0.533 38.965 38.487 -0.092 0.000 1.105 129 N HN 0.425 nan 8.380 nan 0.000 0.438 130 V N 1.672 121.547 119.914 -0.065 0.000 2.509 130 V HA 0.142 4.262 4.120 -0.000 0.000 0.297 130 V C 1.497 177.558 176.094 -0.054 0.000 1.014 130 V CA 1.449 63.722 62.300 -0.046 0.000 1.127 130 V CB -0.230 31.577 31.823 -0.027 0.000 0.925 130 V HN 1.042 nan 8.190 nan 0.000 0.480 131 G N 3.585 112.355 108.800 -0.050 0.000 2.217 131 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.246 131 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.246 131 G C 0.465 175.324 174.900 -0.069 0.000 0.990 131 G CA 0.227 45.301 45.100 -0.044 0.000 0.627 131 G HN 1.466 nan 8.290 nan 0.000 0.522 132 A N 0.013 122.757 122.820 -0.126 0.000 2.313 132 A HA 0.822 5.142 4.320 -0.000 0.000 0.261 132 A C 0.888 178.347 177.584 -0.208 0.000 1.090 132 A CA 1.195 53.137 52.037 -0.159 0.000 0.807 132 A CB 0.865 19.748 19.000 -0.195 0.000 1.055 132 A HN 1.619 nan 8.150 nan 0.000 0.492 136 S N 0.742 116.304 115.700 -0.230 0.000 2.288 136 S HA 0.123 4.593 4.470 -0.000 0.000 0.191 136 S C 2.302 176.628 174.600 -0.455 0.000 1.028 136 S CA 1.444 59.330 58.200 -0.524 0.000 1.030 136 S CB -0.560 62.561 63.200 -0.132 0.000 0.932 136 S HN 0.597 nan 8.310 nan 0.000 0.463 137 G N 1.342 110.006 108.800 -0.227 0.000 2.479 137 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.220 137 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.220 137 G C 0.440 175.244 174.900 -0.160 0.000 1.115 137 G CA 0.680 45.678 45.100 -0.171 0.000 0.757 137 G HN 0.481 nan 8.290 nan 0.000 0.560 138 V N 3.861 123.690 119.914 -0.142 0.000 2.506 138 V HA 0.084 4.204 4.120 -0.000 0.000 0.296 138 V C -1.404 174.638 176.094 -0.086 0.000 1.004 138 V CA -0.882 61.375 62.300 -0.071 0.000 1.150 138 V CB 0.416 32.259 31.823 0.034 0.000 0.911 138 V HN 0.229 nan 8.190 nan 0.000 0.476 139 P HA 0.368 nan 4.420 nan 0.000 0.282 139 P C -0.898 176.338 177.300 -0.106 0.000 1.249 139 P CA -0.587 62.445 63.100 -0.112 0.000 0.806 139 P CB 1.316 32.948 31.700 -0.114 0.000 0.984 140 L N 2.067 123.201 121.223 -0.148 0.000 2.264 140 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 140 L C 0.788 177.521 176.870 -0.229 0.000 1.044 140 L CA -0.671 54.074 54.840 -0.159 0.000 0.807 140 L CB 1.056 43.018 42.059 -0.162 0.000 1.192 140 L HN 0.379 nan 8.230 nan 0.000 0.425 141 A N 2.444 125.153 122.820 -0.184 0.000 2.309 141 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 141 A C 0.324 177.788 177.584 -0.201 0.000 1.165 141 A CA -0.516 51.395 52.037 -0.210 0.000 0.821 141 A CB 0.720 19.638 19.000 -0.137 0.000 1.102 141 A HN 0.715 nan 8.150 nan 0.000 0.500 142 S N 1.166 116.725 115.700 -0.235 0.000 2.549 142 S HA 0.412 4.882 4.470 -0.000 0.000 0.279 142 S C -0.279 174.274 174.600 -0.078 0.000 1.321 142 S CA -0.448 57.684 58.200 -0.114 0.000 1.054 142 S CB 0.790 64.012 63.200 0.036 0.000 0.899 142 S HN 0.774 nan 8.310 nan 0.000 0.497 143 V N 3.642 123.510 119.914 -0.076 0.000 2.304 143 V HA 0.299 4.418 4.120 -0.000 0.000 0.278 143 V C -0.223 175.810 176.094 -0.101 0.000 1.018 143 V CA -0.685 61.563 62.300 -0.086 0.000 0.814 143 V CB 0.479 32.241 31.823 -0.102 0.000 1.021 143 V HN 0.946 nan 8.190 nan 0.000 0.440 144 E N 3.536 123.705 120.200 -0.051 0.000 2.373 144 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 144 E C -0.479 176.159 176.600 0.064 0.000 1.032 144 E CA -0.278 56.127 56.400 0.008 0.000 0.889 144 E CB 0.647 30.372 29.700 0.040 0.000 0.984 144 E HN 0.423 nan 8.360 nan 0.000 0.425 145 F N 3.468 123.471 119.950 0.088 0.000 2.459 145 F HA 0.139 4.666 4.527 -0.000 0.000 0.346 145 F C -1.521 174.352 175.800 0.123 0.000 1.128 145 F CA -2.248 55.793 58.000 0.069 0.000 1.268 145 F CB 0.091 39.081 39.000 -0.018 0.000 1.161 145 F HN 0.335 nan 8.300 nan 0.000 0.583 146 P HA 0.125 nan 4.420 nan 0.000 0.268 146 P C 0.067 177.501 177.300 0.224 0.000 1.208 146 P CA 0.267 63.501 63.100 0.224 0.000 0.777 146 P CB 0.554 32.349 31.700 0.159 0.000 0.875 147 G N 1.327 110.238 108.800 0.184 0.000 2.289 147 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 147 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 147 G C 0.112 175.123 174.900 0.185 0.000 1.089 147 G CA 0.074 45.262 45.100 0.146 0.000 0.939 147 G HN 0.490 nan 8.290 nan 0.000 0.499 148 F N 0.553 120.585 119.950 0.138 0.000 2.094 148 F HA 0.063 4.590 4.527 -0.000 0.000 0.291 148 F C 2.263 178.157 175.800 0.157 0.000 1.109 148 F CA 1.893 60.022 58.000 0.216 0.000 1.221 148 F CB 0.033 39.155 39.000 0.203 0.000 1.014 148 F HN 0.249 nan 8.300 nan 0.000 0.473 149 D N 0.108 120.753 120.400 0.408 0.000 2.228 149 D HA -0.204 4.436 4.640 -0.000 0.000 0.203 149 D C 1.940 178.284 176.300 0.074 0.000 0.988 149 D CA 1.139 55.291 54.000 0.253 0.000 0.864 149 D CB -0.283 40.628 40.800 0.186 0.000 0.928 149 D HN 0.476 nan 8.370 nan 0.000 0.469 150 Q N 0.317 120.125 119.800 0.013 0.000 2.083 150 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 150 Q C 2.520 178.402 176.000 -0.196 0.000 0.969 150 Q CA 0.398 56.162 55.803 -0.067 0.000 0.838 150 Q CB -0.352 28.352 28.738 -0.057 0.000 0.900 150 Q HN 0.370 nan 8.270 nan 0.000 0.436 151 L N -0.998 120.003 121.223 -0.370 0.000 2.130 151 L HA 0.041 4.381 4.340 -0.000 0.000 0.200 151 L C 1.732 178.049 176.870 -0.921 0.000 1.075 151 L CA 0.743 55.134 54.840 -0.750 0.000 0.768 151 L CB 0.077 41.441 42.059 -1.159 0.000 0.933 151 L HN 0.067 nan 8.230 nan 0.000 0.451 152 F N -0.251 119.431 119.950 -0.446 0.000 2.656 152 F HA 0.382 4.909 4.527 -0.000 0.000 0.291 152 F C 1.210 176.938 175.800 -0.119 0.000 1.122 152 F CA 0.518 58.280 58.000 -0.396 0.000 1.427 152 F CB -0.153 38.352 39.000 -0.825 0.000 1.125 152 F HN 0.118 nan 8.300 nan 0.000 0.583 153 G N 0.113 108.964 108.800 0.085 0.000 2.619 153 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 153 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 153 G C 0.569 175.617 174.900 0.248 0.000 1.256 153 G CA -0.237 44.948 45.100 0.142 0.000 0.826 153 G HN 0.301 nan 8.290 nan 0.000 0.619 154 T N -1.304 113.349 114.554 0.165 0.000 2.614 154 T HA 0.123 4.473 4.350 -0.000 0.000 0.263 154 T C 1.681 176.468 174.700 0.145 0.000 1.055 154 T CA 2.551 64.739 62.100 0.147 0.000 1.162 154 T CB -0.594 68.330 68.868 0.092 0.000 0.863 154 T HN 2.253 nan 8.240 nan 0.000 0.414 155 S N 0.844 116.616 115.700 0.120 0.000 2.508 155 S HA 0.743 5.213 4.470 -0.000 0.000 0.284 155 S C 0.041 174.724 174.600 0.138 0.000 1.192 155 S CA -0.518 57.746 58.200 0.107 0.000 1.070 155 S CB 1.513 64.758 63.200 0.075 0.000 1.004 155 S HN 0.688 nan 8.310 nan 0.000 0.493 156 A N 2.714 125.621 122.820 0.144 0.000 3.063 156 A HA 0.480 4.800 4.320 -0.000 0.000 0.263 156 A C 1.133 178.790 177.584 0.123 0.000 1.736 156 A CA -0.104 52.032 52.037 0.166 0.000 1.408 156 A CB -1.362 17.748 19.000 0.183 0.000 1.108 156 A HN 1.120 nan 8.150 nan 0.000 0.621 157 T N -4.412 110.205 114.554 0.106 0.000 3.186 157 T HA 0.146 4.496 4.350 -0.000 0.000 0.292 157 T C 0.252 174.999 174.700 0.079 0.000 0.915 157 T CA 0.280 62.429 62.100 0.081 0.000 0.902 157 T CB 0.215 69.119 68.868 0.060 0.000 1.192 157 T HN 0.269 nan 8.240 nan 0.000 0.563 158 D N 1.498 121.953 120.400 0.092 0.000 2.454 158 D HA 0.072 4.712 4.640 -0.000 0.000 0.219 158 D C 2.168 178.523 176.300 0.092 0.000 1.081 158 D CA 1.039 55.086 54.000 0.077 0.000 0.867 158 D CB -0.020 40.823 40.800 0.072 0.000 1.054 158 D HN 0.390 nan 8.370 nan 0.000 0.500 159 T N 0.893 115.529 114.554 0.138 0.000 2.777 159 T HA -0.321 4.029 4.350 -0.000 0.000 0.259 159 T C 1.377 176.181 174.700 0.173 0.000 1.034 159 T CA 2.132 64.346 62.100 0.191 0.000 1.161 159 T CB -0.225 68.759 68.868 0.193 0.000 0.843 159 T HN 0.126 nan 8.240 nan 0.000 0.477 160 A N -0.712 122.181 122.820 0.121 0.000 2.684 160 A HA 0.799 5.119 4.320 -0.000 0.000 0.288 160 A C 2.063 179.677 177.584 0.050 0.000 1.337 160 A CA 0.734 52.831 52.037 0.101 0.000 0.946 160 A CB -0.496 18.570 19.000 0.110 0.000 1.093 160 A HN 0.694 nan 8.150 nan 0.000 0.543 161 A N 0.070 122.902 122.820 0.021 0.000 1.984 161 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 161 A C 1.767 179.333 177.584 -0.029 0.000 1.173 161 A CA 1.117 53.152 52.037 -0.003 0.000 0.673 161 A CB -0.112 18.886 19.000 -0.003 0.000 0.830 161 A HN 0.510 nan 8.150 nan 0.000 0.453 162 N N -1.106 117.548 118.700 -0.076 0.000 2.463 162 N HA 0.156 4.896 4.740 -0.000 0.000 0.183 162 N C -0.471 174.992 175.510 -0.079 0.000 1.064 162 N CA 0.605 53.597 53.050 -0.095 0.000 0.879 162 N CB 1.092 39.466 38.487 -0.188 0.000 1.148 162 N HN 0.179 nan 8.380 nan 0.000 0.451 163 V N 1.051 120.907 119.914 -0.098 0.000 2.709 163 V HA 0.218 4.338 4.120 -0.000 0.000 0.308 163 V C 0.816 176.962 176.094 0.087 0.000 1.062 163 V CA -0.419 61.869 62.300 -0.020 0.000 0.901 163 V CB 2.056 33.775 31.823 -0.174 0.000 1.003 163 V HN 0.263 nan 8.190 nan 0.000 0.425 164 T N 0.391 115.020 114.554 0.126 0.000 2.990 164 T HA 0.631 4.981 4.350 -0.000 0.000 0.250 164 T C 0.340 175.156 174.700 0.195 0.000 1.041 164 T CA 0.560 62.741 62.100 0.135 0.000 1.010 164 T CB 0.610 69.524 68.868 0.076 0.000 1.003 164 T HN 1.154 nan 8.240 nan 0.000 0.499 165 A N 0.885 123.860 122.820 0.257 0.000 2.606 165 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 165 A C -1.428 176.491 177.584 0.558 0.000 1.082 165 A CA -1.192 51.039 52.037 0.323 0.000 0.685 165 A CB 1.097 20.147 19.000 0.084 0.000 1.284 165 A HN 0.630 nan 8.150 nan 0.000 0.408 166 F N -0.390 119.811 119.950 0.418 0.000 2.650 166 F HA 0.960 5.487 4.527 -0.000 0.000 0.320 166 F C -0.440 175.483 175.800 0.204 0.000 1.091 166 F CA -0.919 57.259 58.000 0.297 0.000 0.962 166 F CB 1.621 40.737 39.000 0.194 0.000 1.363 166 F HN 0.884 nan 8.300 nan 0.000 0.482 167 R N 1.607 122.122 120.500 0.025 0.000 2.633 167 R HA 0.319 4.659 4.340 -0.000 0.000 0.256 167 R C -2.637 173.682 176.300 0.032 0.000 1.131 167 R CA -0.650 55.372 56.100 -0.131 0.000 0.994 167 R CB 0.759 30.634 30.300 -0.708 0.000 1.261 167 R HN 0.851 nan 8.270 nan 0.000 0.446 168 Y N 2.046 122.422 120.300 0.127 0.000 2.335 168 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 168 Y C 1.121 177.157 175.900 0.227 0.000 1.094 168 Y CA 1.040 59.238 58.100 0.164 0.000 1.253 168 Y CB 2.014 40.586 38.460 0.187 0.000 1.203 168 Y HN 0.871 nan 8.280 nan 0.000 0.508 169 A N 2.039 125.023 122.820 0.273 0.000 1.938 169 A HA 0.223 4.543 4.320 -0.000 0.000 0.207 169 A C 0.421 178.193 177.584 0.313 0.000 1.292 169 A CA 0.786 53.001 52.037 0.295 0.000 0.700 169 A CB -0.206 18.876 19.000 0.137 0.000 0.947 169 A HN 0.572 nan 8.150 nan 0.000 0.476 170 S N -1.753 114.098 115.700 0.252 0.000 2.632 170 S HA 0.800 5.270 4.470 -0.000 0.000 0.289 170 S C -0.731 174.053 174.600 0.308 0.000 1.115 170 S CA -0.541 57.781 58.200 0.203 0.000 0.889 170 S CB 1.691 64.952 63.200 0.102 0.000 1.116 170 S HN 0.408 nan 8.310 nan 0.000 0.486 171 M N 1.204 120.949 119.600 0.241 0.000 2.296 171 M HA 0.596 5.076 4.480 -0.000 0.000 0.268 171 M C -2.039 174.382 176.300 0.202 0.000 1.048 171 M CA -0.128 55.342 55.300 0.285 0.000 0.966 171 M CB 1.674 34.404 32.600 0.217 0.000 1.912 171 M HN 1.198 nan 8.290 nan 0.000 0.484 172 A N 2.995 126.005 122.820 0.317 0.000 2.587 172 A HA 1.045 5.365 4.320 -0.000 0.000 0.293 172 A C -1.876 175.994 177.584 0.477 0.000 1.087 172 A CA -0.243 51.955 52.037 0.268 0.000 0.692 172 A CB 1.897 21.017 19.000 0.200 0.000 1.291 172 A HN 1.120 nan 8.150 nan 0.000 0.407 173 A N -0.336 122.671 122.820 0.312 0.000 2.539 173 A HA 0.954 5.274 4.320 -0.000 0.000 0.296 173 A C -0.249 177.534 177.584 0.332 0.000 1.073 173 A CA -0.123 52.085 52.037 0.285 0.000 0.700 173 A CB 1.759 20.814 19.000 0.091 0.000 1.296 173 A HN 2.404 nan 8.150 nan 0.000 0.405 174 G N -0.440 108.539 108.800 0.299 0.000 2.753 174 G HA2 0.582 4.542 3.960 -0.000 0.000 0.297 174 G HA3 0.582 4.542 3.960 -0.000 0.000 0.297 174 G C -1.771 173.086 174.900 -0.072 0.000 1.430 174 G CA -0.389 44.814 45.100 0.172 0.000 1.040 174 G HN 1.077 nan 8.290 nan 0.000 0.530 175 V N 2.254 121.996 119.914 -0.287 0.000 2.350 175 V HA 0.341 4.461 4.120 -0.000 0.000 0.285 175 V C -1.159 174.695 176.094 -0.400 0.000 1.014 175 V CA -0.693 61.507 62.300 -0.166 0.000 0.831 175 V CB 0.859 32.638 31.823 -0.073 0.000 1.000 175 V HN 0.669 nan 8.190 nan 0.000 0.433 176 Y N 6.817 127.136 120.300 0.032 0.000 2.841 176 Y HA 0.343 4.893 4.550 -0.000 0.000 0.329 176 Y C -1.909 173.978 175.900 -0.022 0.000 1.062 176 Y CA -3.120 54.977 58.100 -0.004 0.000 1.281 176 Y CB 0.778 39.257 38.460 0.031 0.000 1.147 176 Y HN 0.461 nan 8.280 nan 0.000 0.521 177 P HA -0.074 nan 4.420 nan 0.000 0.261 177 P C 0.567 177.907 177.300 0.067 0.000 1.183 177 P CA 0.523 63.578 63.100 -0.075 0.000 0.761 177 P CB 0.999 32.414 31.700 -0.474 0.000 0.785 178 T N -1.401 113.250 114.554 0.162 0.000 3.182 178 T HA 0.188 4.538 4.350 -0.000 0.000 0.277 178 T C 0.601 175.390 174.700 0.149 0.000 1.013 178 T CA -0.329 61.849 62.100 0.131 0.000 0.900 178 T CB -0.262 68.677 68.868 0.119 0.000 1.098 178 T HN 0.188 nan 8.240 nan 0.000 0.543 179 S N 2.811 118.637 115.700 0.210 0.000 2.614 179 S HA 0.346 4.816 4.470 -0.000 0.000 0.265 179 S C 0.348 175.042 174.600 0.156 0.000 1.303 179 S CA -0.702 57.629 58.200 0.218 0.000 1.000 179 S CB 0.485 63.889 63.200 0.340 0.000 0.935 179 S HN 0.599 nan 8.310 nan 0.000 0.551 180 N N 0.483 119.286 118.700 0.172 0.000 2.503 180 N HA 0.132 4.872 4.740 -0.000 0.000 0.267 180 N C 0.725 176.375 175.510 0.234 0.000 1.214 180 N CA -0.112 53.030 53.050 0.154 0.000 0.959 180 N CB 0.417 38.984 38.487 0.133 0.000 1.142 180 N HN 0.537 nan 8.380 nan 0.000 0.455 181 L N 1.269 122.611 121.223 0.199 0.000 2.465 181 L HA 0.015 4.355 4.340 -0.000 0.000 0.224 181 L C 1.738 178.845 176.870 0.396 0.000 1.145 181 L CA 0.644 55.665 54.840 0.301 0.000 0.834 181 L CB -0.117 42.052 42.059 0.183 0.000 0.944 181 L HN 0.578 nan 8.230 nan 0.000 0.451 182 M N -1.159 118.584 119.600 0.239 0.000 2.496 182 M HA 0.075 4.555 4.480 -0.000 0.000 0.330 182 M C 0.975 177.332 176.300 0.094 0.000 1.133 182 M CA 0.607 55.984 55.300 0.128 0.000 0.964 182 M CB 0.586 33.235 32.600 0.081 0.000 1.401 182 M HN 0.214 nan 8.290 nan 0.000 0.520 183 Q N 0.067 119.978 119.800 0.185 0.000 2.511 183 Q HA 0.162 4.502 4.340 -0.000 0.000 0.236 183 Q C 0.535 176.605 176.000 0.117 0.000 0.893 183 Q CA 0.109 55.993 55.803 0.135 0.000 0.947 183 Q CB 0.486 29.323 28.738 0.166 0.000 1.110 183 Q HN 0.531 nan 8.270 nan 0.000 0.591 184 F N 0.277 120.251 119.950 0.039 0.000 2.299 184 F HA 0.654 5.181 4.527 -0.000 0.000 0.293 184 F C -0.439 175.356 175.800 -0.009 0.000 1.252 184 F CA -0.546 57.456 58.000 0.003 0.000 1.160 184 F CB 0.299 39.372 39.000 0.121 0.000 1.405 184 F HN -0.047 nan 8.300 nan 0.000 0.517 185 A N 0.260 122.940 122.820 -0.233 0.000 2.599 185 A HA 0.602 4.922 4.320 -0.000 0.000 0.306 185 A C -0.487 177.077 177.584 -0.032 0.000 1.014 185 A CA -0.148 51.717 52.037 -0.286 0.000 0.784 185 A CB 0.096 18.945 19.000 -0.253 0.000 1.229 185 A HN 2.668 nan 8.150 nan 0.000 0.398 186 G N -0.141 108.692 108.800 0.055 0.000 2.347 186 G HA2 0.664 4.624 3.960 -0.000 0.000 0.341 186 G HA3 0.664 4.624 3.960 -0.000 0.000 0.341 186 G C -0.484 174.518 174.900 0.170 0.000 1.287 186 G CA 0.424 45.565 45.100 0.070 0.000 0.984 186 G HN 2.609 nan 8.290 nan 0.000 0.526 187 S N -1.303 114.471 115.700 0.122 0.000 2.564 187 S HA 0.821 5.291 4.470 -0.000 0.000 0.274 187 S C -0.767 173.889 174.600 0.094 0.000 1.124 187 S CA -0.886 57.379 58.200 0.109 0.000 0.869 187 S CB 2.122 65.344 63.200 0.035 0.000 1.105 187 S HN 0.971 nan 8.310 nan 0.000 0.472 188 I N 1.547 122.159 120.570 0.069 0.000 2.404 188 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 188 I C -0.553 175.593 176.117 0.048 0.000 0.992 188 I CA -0.511 60.829 61.300 0.067 0.000 1.149 188 I CB 1.929 39.977 38.000 0.080 0.000 1.315 188 I HN 0.645 nan 8.210 nan 0.000 0.446 189 Q N 5.246 125.102 119.800 0.092 0.000 2.323 189 Q HA 0.642 4.982 4.340 -0.000 0.000 0.271 189 Q C -1.482 174.645 176.000 0.213 0.000 1.048 189 Q CA -0.712 55.165 55.803 0.123 0.000 0.792 189 Q CB 3.475 32.277 28.738 0.107 0.000 1.280 189 Q HN 0.379 nan 8.270 nan 0.000 0.441 190 V N 2.955 123.046 119.914 0.294 0.000 2.588 190 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 190 V C -1.130 175.107 176.094 0.239 0.000 1.042 190 V CA -0.827 61.581 62.300 0.180 0.000 0.877 190 V CB 0.636 32.536 31.823 0.128 0.000 0.996 190 V HN 0.758 nan 8.190 nan 0.000 0.425 191 Y N 1.935 122.259 120.300 0.041 0.000 2.677 191 Y HA 0.853 5.403 4.550 -0.000 0.000 0.334 191 Y C -0.857 175.045 175.900 0.003 0.000 1.154 191 Y CA -1.770 56.343 58.100 0.023 0.000 1.070 191 Y CB 1.685 40.155 38.460 0.016 0.000 1.294 191 Y HN 0.418 nan 8.280 nan 0.000 0.475 192 K N 1.849 122.310 120.400 0.103 0.000 2.345 192 K HA 0.636 4.956 4.320 -0.000 0.000 0.255 192 K C -1.471 175.162 176.600 0.056 0.000 0.934 192 K CA -0.551 55.729 56.287 -0.012 0.000 0.801 192 K CB 2.449 34.943 32.500 -0.011 0.000 1.137 192 K HN 0.624 nan 8.250 nan 0.000 0.424 193 I N 4.188 124.753 120.570 -0.008 0.000 2.359 193 I HA 0.271 4.440 4.170 -0.000 0.000 0.294 193 I C -1.950 174.166 176.117 -0.002 0.000 0.987 193 I CA -2.227 59.090 61.300 0.027 0.000 1.225 193 I CB 1.636 39.646 38.000 0.016 0.000 1.366 193 I HN 0.377 nan 8.210 nan 0.000 0.466 194 P HA 0.259 nan 4.420 nan 0.000 0.214 194 P C -0.682 176.612 177.300 -0.009 0.000 1.849 194 P CA -0.266 62.829 63.100 -0.008 0.000 1.022 194 P CB -0.146 31.552 31.700 -0.004 0.000 1.912 195 L N 1.595 122.811 121.223 -0.012 0.000 2.426 195 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 195 L C 0.919 177.785 176.870 -0.007 0.000 1.169 195 L CA 0.080 54.917 54.840 -0.005 0.000 0.836 195 L CB 0.181 42.241 42.059 0.001 0.000 1.112 195 L HN 0.027 nan 8.230 nan 0.000 0.465 196 K N 2.446 122.847 120.400 0.002 0.000 2.426 196 K HA 0.339 4.659 4.320 -0.000 0.000 0.251 196 K C -1.149 175.461 176.600 0.016 0.000 0.941 196 K CA -0.745 55.544 56.287 0.003 0.000 0.808 196 K CB 2.643 35.145 32.500 0.003 0.000 1.265 196 K HN 0.577 nan 8.250 nan 0.000 0.432 197 Q N 1.810 121.623 119.800 0.022 0.000 2.259 197 Q HA 0.441 4.781 4.340 -0.000 0.000 0.249 197 Q C -0.860 175.161 176.000 0.036 0.000 0.914 197 Q CA -0.467 55.360 55.803 0.039 0.000 0.904 197 Q CB 1.110 29.884 28.738 0.060 0.000 1.213 197 Q HN 0.325 nan 8.270 nan 0.000 0.428 198 V N 3.223 123.161 119.914 0.040 0.000 3.159 198 V HA 0.394 4.514 4.120 -0.000 0.000 0.308 198 V C -0.794 175.336 176.094 0.060 0.000 1.190 198 V CA -0.996 61.331 62.300 0.045 0.000 1.037 198 V CB 2.162 34.009 31.823 0.041 0.000 1.060 198 V HN 0.730 nan 8.190 nan 0.000 0.437 199 L N 3.058 124.318 121.223 0.063 0.000 2.335 199 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 199 L C -0.570 176.345 176.870 0.075 0.000 1.037 199 L CA -0.238 54.648 54.840 0.076 0.000 0.895 199 L CB 0.552 42.652 42.059 0.069 0.000 1.266 199 L HN 0.721 nan 8.230 nan 0.000 0.439 200 N N 1.587 120.344 118.700 0.095 0.000 2.524 200 N HA 0.197 4.937 4.740 -0.000 0.000 0.283 200 N C -0.384 175.204 175.510 0.129 0.000 1.142 200 N CA -0.060 53.052 53.050 0.104 0.000 0.984 200 N CB 1.964 40.517 38.487 0.110 0.000 1.155 200 N HN 0.377 nan 8.380 nan 0.000 0.467 201 S N 0.709 116.472 115.700 0.106 0.000 2.608 201 S HA 0.699 5.169 4.470 -0.000 0.000 0.291 201 S C -1.310 173.396 174.600 0.177 0.000 1.146 201 S CA -0.524 57.720 58.200 0.074 0.000 1.043 201 S CB 0.253 63.468 63.200 0.026 0.000 1.037 201 S HN 0.496 nan 8.310 nan 0.000 0.520 202 Y N -0.495 119.820 120.300 0.024 0.000 2.604 202 Y HA 0.659 5.209 4.550 -0.000 0.000 0.331 202 Y C -1.211 174.700 175.900 0.019 0.000 1.158 202 Y CA -1.023 57.090 58.100 0.021 0.000 1.056 202 Y CB 0.516 38.989 38.460 0.022 0.000 1.330 202 Y HN 0.395 nan 8.280 nan 0.000 0.457 203 S N 2.648 118.451 115.700 0.173 0.000 2.454 203 S HA 0.458 4.928 4.470 -0.000 0.000 0.306 203 S C -1.061 173.639 174.600 0.166 0.000 1.100 203 S CA -0.869 57.374 58.200 0.071 0.000 1.087 203 S CB 1.454 64.682 63.200 0.047 0.000 1.019 203 S HN 0.606 nan 8.310 nan 0.000 0.480 204 Q N 1.696 121.560 119.800 0.106 0.000 2.333 204 Q HA 0.342 4.682 4.340 -0.000 0.000 0.268 204 Q C -0.976 175.064 176.000 0.067 0.000 1.007 204 Q CA -0.384 55.500 55.803 0.134 0.000 0.810 204 Q CB 1.722 30.561 28.738 0.168 0.000 1.264 204 Q HN 0.532 nan 8.270 nan 0.000 0.452 205 T N 2.694 117.283 114.554 0.059 0.000 2.728 205 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 205 T C 0.723 175.443 174.700 0.034 0.000 0.940 205 T CA -0.287 61.835 62.100 0.037 0.000 1.013 205 T CB 0.901 69.788 68.868 0.031 0.000 0.912 205 T HN 0.262 nan 8.240 nan 0.000 0.484 206 V N 3.293 123.223 119.914 0.026 0.000 6.585 206 V HA 0.446 4.566 4.120 -0.000 0.000 0.233 206 V C 1.666 177.770 176.094 0.017 0.000 1.619 206 V CA 0.689 63.003 62.300 0.023 0.000 0.693 206 V CB 0.156 31.990 31.823 0.019 0.000 1.526 206 V HN 1.199 nan 8.190 nan 0.000 0.354 207 T N -3.211 111.349 114.554 0.010 0.000 7.978 207 T HA -0.070 4.280 4.350 -0.000 0.000 0.303 207 T C 0.178 174.882 174.700 0.007 0.000 2.086 207 T CA 1.006 63.111 62.100 0.008 0.000 3.554 207 T CB -1.317 67.556 68.868 0.008 0.000 1.262 207 T HN 2.224 nan 8.240 nan 0.000 0.243 208 T N 0.656 115.216 114.554 0.010 0.000 3.012 208 T HA 0.260 4.610 4.350 -0.000 0.000 0.422 208 T C -1.734 172.972 174.700 0.010 0.000 1.287 208 T CA -0.401 61.704 62.100 0.008 0.000 0.993 208 T CB -1.324 67.547 68.868 0.006 0.000 1.542 208 T HN 0.940 nan 8.240 nan 0.000 0.429 209 N N 2.025 120.730 118.700 0.009 0.000 2.479 209 N HA 0.723 5.463 4.740 -0.000 0.000 0.285 209 N C -0.337 175.173 175.510 -0.000 0.000 1.075 209 N CA -0.800 52.256 53.050 0.011 0.000 0.967 209 N CB 1.036 39.530 38.487 0.012 0.000 1.137 209 N HN 0.679 nan 8.380 nan 0.000 0.472 210 L N 0.875 122.095 121.223 -0.006 0.000 2.329 210 L HA 0.696 5.036 4.340 -0.000 0.000 0.279 210 L C -0.075 176.757 176.870 -0.063 0.000 1.014 210 L CA -1.289 53.533 54.840 -0.030 0.000 0.814 210 L CB 1.679 43.719 42.059 -0.030 0.000 1.257 210 L HN 0.557 nan 8.230 nan 0.000 0.424 211 A N 3.749 126.524 122.820 -0.076 0.000 2.366 211 A HA 0.513 4.833 4.320 -0.000 0.000 0.322 211 A C -0.272 177.206 177.584 -0.177 0.000 1.397 211 A CA -0.444 51.529 52.037 -0.106 0.000 0.984 211 A CB 0.173 19.136 19.000 -0.063 0.000 1.149 211 A HN 0.759 nan 8.150 nan 0.000 0.540 212 Q N 1.480 121.069 119.800 -0.351 0.000 2.306 212 Q HA 0.484 4.824 4.340 -0.000 0.000 0.269 212 Q C -0.667 174.990 176.000 -0.571 0.000 1.053 212 Q CA -0.921 54.592 55.803 -0.484 0.000 0.879 212 Q CB 1.990 30.334 28.738 -0.658 0.000 1.344 212 Q HN 0.929 nan 8.270 nan 0.000 0.464 213 N N -0.684 117.809 118.700 -0.345 0.000 2.571 213 N HA 0.578 5.318 4.740 -0.000 0.000 0.273 213 N C -1.247 174.319 175.510 0.093 0.000 1.340 213 N CA -0.525 52.462 53.050 -0.105 0.000 0.789 213 N CB 2.475 40.953 38.487 -0.014 0.000 1.514 213 N HN 0.496 nan 8.380 nan 0.000 0.499 214 T N -0.492 114.189 114.554 0.212 0.000 2.889 214 T HA 0.404 4.754 4.350 -0.000 0.000 0.315 214 T C -1.305 173.514 174.700 0.198 0.000 1.291 214 T CA -0.661 61.593 62.100 0.255 0.000 1.028 214 T CB 1.404 70.471 68.868 0.332 0.000 1.235 214 T HN 0.443 nan 8.240 nan 0.000 0.491 215 I N 3.049 123.751 120.570 0.220 0.000 2.474 215 I HA 0.635 4.805 4.170 -0.000 0.000 0.287 215 I C 0.407 176.576 176.117 0.086 0.000 1.048 215 I CA -0.171 61.218 61.300 0.148 0.000 1.383 215 I CB 1.167 39.249 38.000 0.136 0.000 1.412 215 I HN 0.888 nan 8.210 nan 0.000 0.531 216 A N 7.191 130.038 122.820 0.045 0.000 2.606 216 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 216 A C -1.085 176.500 177.584 0.002 0.000 1.082 216 A CA -0.555 51.490 52.037 0.013 0.000 0.685 216 A CB 1.325 20.349 19.000 0.040 0.000 1.284 216 A HN 0.562 nan 8.150 nan 0.000 0.408 217 I N 1.627 122.190 120.570 -0.012 0.000 2.377 217 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 217 I C -0.710 175.418 176.117 0.019 0.000 0.987 217 I CA -0.590 60.712 61.300 0.003 0.000 1.185 217 I CB 1.629 39.623 38.000 -0.010 0.000 1.341 217 I HN 0.564 nan 8.210 nan 0.000 0.455 218 D N 3.538 123.949 120.400 0.017 0.000 2.348 218 D HA 0.362 5.002 4.640 -0.000 0.000 0.249 218 D C 0.936 177.239 176.300 0.005 0.000 1.110 218 D CA 0.474 54.482 54.000 0.013 0.000 0.967 218 D CB 1.332 42.136 40.800 0.008 0.000 1.139 218 D HN 0.816 nan 8.370 nan 0.000 0.466 219 G N 0.286 109.078 108.800 -0.013 0.000 2.198 219 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 219 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 219 G C 0.929 175.810 174.900 -0.030 0.000 1.025 219 G CA 0.346 45.427 45.100 -0.031 0.000 0.769 219 G HN 0.460 nan 8.290 nan 0.000 0.507 220 L N -0.820 120.398 121.223 -0.008 0.000 2.395 220 L HA 0.055 4.395 4.340 -0.000 0.000 0.218 220 L C 2.538 179.344 176.870 -0.106 0.000 1.130 220 L CA 1.306 56.195 54.840 0.081 0.000 0.826 220 L CB -0.139 42.085 42.059 0.275 0.000 0.941 220 L HN 0.294 nan 8.230 nan 0.000 0.451 221 E N 0.512 120.391 120.200 -0.535 0.000 2.267 221 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 221 E C 2.124 178.474 176.600 -0.417 0.000 0.998 221 E CA 1.035 56.811 56.400 -1.040 0.000 0.830 221 E CB -0.253 29.045 29.700 -0.669 0.000 0.751 221 E HN 0.426 nan 8.360 nan 0.000 0.491 222 A N 0.536 123.266 122.820 -0.150 0.000 2.178 222 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 222 A C 1.903 179.581 177.584 0.158 0.000 1.157 222 A CA 0.628 52.673 52.037 0.014 0.000 0.689 222 A CB -0.559 18.489 19.000 0.081 0.000 0.787 222 A HN 0.230 nan 8.150 nan 0.000 0.465 223 L N -0.668 120.659 121.223 0.174 0.000 2.191 223 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 223 L C 0.916 177.976 176.870 0.316 0.000 1.103 223 L CA 1.077 56.051 54.840 0.224 0.000 0.769 223 L CB -0.333 41.866 42.059 0.233 0.000 0.908 223 L HN 0.265 nan 8.230 nan 0.000 0.438 224 D N -0.039 120.534 120.400 0.289 0.000 2.342 224 D HA 0.235 4.875 4.640 -0.000 0.000 0.221 224 D C 0.437 176.783 176.300 0.076 0.000 1.101 224 D CA 0.230 54.380 54.000 0.251 0.000 0.837 224 D CB 0.456 41.394 40.800 0.231 0.000 0.938 224 D HN 0.181 nan 8.370 nan 0.000 0.508 225 A N 0.329 123.135 122.820 -0.023 0.000 2.374 225 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 225 A C -0.724 176.537 177.584 -0.537 0.000 1.094 225 A CA -0.563 51.353 52.037 -0.200 0.000 0.765 225 A CB 1.293 20.189 19.000 -0.174 0.000 1.268 225 A HN 0.143 nan 8.150 nan 0.000 0.438 226 L N 3.792 124.771 121.223 -0.406 0.000 2.408 226 L HA 0.329 4.669 4.340 -0.000 0.000 0.257 226 L C -1.855 174.832 176.870 -0.305 0.000 1.053 226 L CA -1.536 53.028 54.840 -0.459 0.000 0.922 226 L CB 1.416 43.343 42.059 -0.221 0.000 1.261 226 L HN 0.664 nan 8.230 nan 0.000 0.458 227 P HA 0.045 nan 4.420 nan 0.000 0.272 227 P C 0.070 177.318 177.300 -0.087 0.000 1.254 227 P CA -0.256 62.750 63.100 -0.156 0.000 0.795 227 P CB 0.738 32.374 31.700 -0.106 0.000 1.022 228 N N -0.459 118.212 118.700 -0.047 0.000 2.459 228 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 228 N C 0.230 175.739 175.510 -0.002 0.000 1.046 228 N CA 0.437 53.472 53.050 -0.025 0.000 0.904 228 N CB -0.610 37.865 38.487 -0.020 0.000 0.964 228 N HN 0.189 nan 8.380 nan 0.000 0.444 229 N N 1.005 119.712 118.700 0.013 0.000 3.324 229 N HA 0.079 4.819 4.740 -0.000 0.000 0.302 229 N C -1.105 174.458 175.510 0.088 0.000 1.360 229 N CA -0.216 52.860 53.050 0.045 0.000 1.190 229 N CB -0.101 38.415 38.487 0.049 0.000 1.462 229 N HN 0.552 nan 8.380 nan 0.000 0.532 230 N N -0.627 118.122 118.700 0.081 0.000 2.453 230 N HA 0.326 5.066 4.740 -0.000 0.000 0.290 230 N C -1.468 174.136 175.510 0.157 0.000 1.250 230 N CA -0.862 52.272 53.050 0.139 0.000 0.815 230 N CB 0.988 39.528 38.487 0.089 0.000 1.381 230 N HN 0.105 nan 8.380 nan 0.000 0.510 231 Y N -0.125 120.214 120.300 0.065 0.000 2.326 231 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 231 Y C -1.474 174.451 175.900 0.042 0.000 0.962 231 Y CA -0.632 57.490 58.100 0.038 0.000 1.167 231 Y CB 1.466 39.941 38.460 0.024 0.000 1.148 231 Y HN 0.603 nan 8.280 nan 0.000 0.463 232 S N 3.954 119.291 115.700 -0.604 0.000 2.473 232 S HA 0.928 5.398 4.470 -0.000 0.000 0.307 232 S C -0.338 173.830 174.600 -0.719 0.000 1.094 232 S CA -0.264 57.624 58.200 -0.521 0.000 1.070 232 S CB 1.519 64.588 63.200 -0.218 0.000 1.019 232 S HN 1.125 nan 8.310 nan 0.000 0.480 233 G N 0.685 109.156 108.800 -0.549 0.000 2.623 233 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 233 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 233 G C -0.904 173.951 174.900 -0.076 0.000 1.437 233 G CA -0.594 44.316 45.100 -0.316 0.000 0.798 233 G HN 0.630 nan 8.290 nan 0.000 0.488 234 S N -1.088 114.624 115.700 0.020 0.000 2.573 234 S HA 0.196 4.666 4.470 -0.000 0.000 0.277 234 S C 1.210 175.892 174.600 0.137 0.000 1.346 234 S CA -0.066 58.213 58.200 0.131 0.000 1.034 234 S CB 0.257 63.559 63.200 0.170 0.000 0.879 234 S HN 0.785 nan 8.310 nan 0.000 0.528 235 F N 3.939 123.949 119.950 0.100 0.000 2.186 235 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 235 F C 1.699 177.438 175.800 -0.102 0.000 1.090 235 F CA 1.162 59.178 58.000 0.026 0.000 1.307 235 F CB -0.350 38.720 39.000 0.117 0.000 1.019 235 F HN 0.633 nan 8.300 nan 0.000 0.489 236 I N 0.997 121.403 120.570 -0.274 0.000 2.623 236 I HA -0.218 3.952 4.170 -0.000 0.000 0.261 236 I C 0.092 175.990 176.117 -0.365 0.000 1.204 236 I CA 1.252 62.218 61.300 -0.557 0.000 1.444 236 I CB -0.646 36.783 38.000 -0.951 0.000 1.094 236 I HN 0.159 nan 8.210 nan 0.000 0.451 237 E N -0.142 119.911 120.200 -0.244 0.000 2.256 237 E HA 0.409 4.759 4.350 -0.000 0.000 0.243 237 E C 0.674 177.169 176.600 -0.174 0.000 0.925 237 E CA -0.169 56.139 56.400 -0.152 0.000 0.748 237 E CB 0.466 30.143 29.700 -0.039 0.000 1.206 237 E HN 0.293 nan 8.360 nan 0.000 0.428 238 G N 1.387 110.011 108.800 -0.292 0.000 2.413 238 G HA2 0.080 4.040 3.960 -0.000 0.000 0.300 238 G HA3 0.080 4.040 3.960 -0.000 0.000 0.300 238 G C 0.355 175.144 174.900 -0.185 0.000 1.370 238 G CA -0.028 44.885 45.100 -0.313 0.000 1.110 238 G HN 0.672 nan 8.290 nan 0.000 0.596 239 C N -3.975 115.206 119.300 -0.199 0.000 2.871 239 C HA 0.881 5.341 4.460 -0.000 0.000 0.351 239 C C -0.942 173.972 174.990 -0.126 0.000 1.338 239 C CA -1.576 57.325 59.018 -0.196 0.000 1.686 239 C CB 1.230 28.873 27.740 -0.161 0.000 2.135 239 C HN 0.803 nan 8.230 nan 0.000 0.476 240 Y N 0.632 120.789 120.300 -0.237 0.000 2.358 240 Y HA 0.635 5.185 4.550 -0.000 0.000 0.324 240 Y C -0.551 175.287 175.900 -0.103 0.000 1.123 240 Y CA -0.055 57.978 58.100 -0.111 0.000 1.067 240 Y CB 1.431 39.835 38.460 -0.093 0.000 1.230 240 Y HN 1.149 nan 8.280 nan 0.000 0.429 241 S N 4.342 119.625 115.700 -0.695 0.000 2.541 241 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 241 S C -1.886 172.441 174.600 -0.454 0.000 1.133 241 S CA -0.599 57.311 58.200 -0.483 0.000 0.876 241 S CB 1.382 64.438 63.200 -0.239 0.000 1.105 241 S HN 0.651 nan 8.310 nan 0.000 0.470 242 Q N 0.986 120.619 119.800 -0.278 0.000 2.484 242 Q HA 0.783 5.123 4.340 -0.000 0.000 0.285 242 Q C -0.874 175.093 176.000 -0.055 0.000 1.097 242 Q CA -0.804 54.917 55.803 -0.137 0.000 0.802 242 Q CB 1.643 30.329 28.738 -0.087 0.000 1.444 242 Q HN 0.427 nan 8.270 nan 0.000 0.429 243 S N -0.309 115.380 115.700 -0.018 0.000 2.648 243 S HA 0.889 5.359 4.470 -0.000 0.000 0.305 243 S C -1.116 173.487 174.600 0.006 0.000 1.094 243 S CA -0.582 57.614 58.200 -0.007 0.000 0.983 243 S CB 1.092 64.287 63.200 -0.007 0.000 1.101 243 S HN 0.385 nan 8.310 nan 0.000 0.514 244 V N 1.553 121.471 119.914 0.007 0.000 2.876 244 V HA 0.426 4.546 4.120 -0.000 0.000 0.312 244 V C 0.129 176.261 176.094 0.064 0.000 1.085 244 V CA -1.101 61.217 62.300 0.031 0.000 0.945 244 V CB 1.578 33.334 31.823 -0.111 0.000 1.017 244 V HN 1.104 nan 8.190 nan 0.000 0.428 245 C N 4.518 123.908 119.300 0.150 0.000 2.517 245 C HA 0.019 4.479 4.460 -0.000 0.000 0.403 245 C C 1.703 176.643 174.990 -0.085 0.000 1.467 245 C CA 0.294 59.255 59.018 -0.094 0.000 1.542 245 C CB -1.152 26.250 27.740 -0.563 0.000 2.482 245 C HN 1.042 nan 8.230 nan 0.000 0.610 246 N N 3.806 122.447 118.700 -0.098 0.000 2.346 246 N HA 0.109 4.849 4.740 -0.000 0.000 0.225 246 N C -0.388 175.080 175.510 -0.070 0.000 1.144 246 N CA -0.080 52.932 53.050 -0.063 0.000 0.837 246 N CB 0.306 38.765 38.487 -0.045 0.000 1.069 246 N HN 0.710 nan 8.380 nan 0.000 0.487 247 E N 0.279 120.411 120.200 -0.115 0.000 2.416 247 E HA 0.301 4.651 4.350 -0.000 0.000 0.273 247 E C -1.907 174.643 176.600 -0.084 0.000 0.935 247 E CA -1.570 54.774 56.400 -0.093 0.000 0.784 247 E CB 2.043 31.677 29.700 -0.110 0.000 1.301 247 E HN -0.122 nan 8.360 nan 0.000 0.454 248 P HA -0.051 nan 4.420 nan 0.000 0.216 248 P C -0.096 177.218 177.300 0.023 0.000 1.153 248 P CA 1.309 64.414 63.100 0.008 0.000 0.848 248 P CB 0.520 32.228 31.700 0.014 0.000 0.787 249 E N -1.227 118.967 120.200 -0.010 0.000 2.263 249 E HA 0.303 4.653 4.350 -0.000 0.000 0.264 249 E C -0.755 175.823 176.600 -0.037 0.000 0.923 249 E CA -0.817 55.609 56.400 0.044 0.000 0.802 249 E CB 0.849 30.567 29.700 0.030 0.000 1.228 249 E HN -0.049 nan 8.360 nan 0.000 0.417 250 F N 1.900 121.768 119.950 -0.138 0.000 2.499 250 F HA 0.140 4.667 4.527 -0.000 0.000 0.353 250 F C 1.073 176.660 175.800 -0.355 0.000 1.196 250 F CA -0.176 57.695 58.000 -0.215 0.000 1.244 250 F CB 0.263 39.108 39.000 -0.258 0.000 1.577 250 F HN -0.036 nan 8.300 nan 0.000 0.614 251 E N 1.349 121.413 120.200 -0.228 0.000 2.349 251 E HA 0.207 4.557 4.350 -0.000 0.000 0.262 251 E C -0.470 175.759 176.600 -0.620 0.000 1.088 251 E CA -0.395 55.792 56.400 -0.355 0.000 0.899 251 E CB 1.193 30.711 29.700 -0.302 0.000 1.044 251 E HN 0.187 nan 8.360 nan 0.000 0.420 252 F N 0.411 120.055 119.950 -0.511 0.000 2.370 252 F HA 0.198 4.725 4.527 -0.000 0.000 0.324 252 F C 0.539 175.886 175.800 -0.755 0.000 1.116 252 F CA 0.077 57.752 58.000 -0.542 0.000 1.123 252 F CB 0.763 39.527 39.000 -0.394 0.000 1.238 252 F HN 0.341 nan 8.300 nan 0.000 0.536 253 H N 1.219 120.118 119.070 -0.285 0.000 2.717 253 H HA 0.335 4.891 4.556 -0.000 0.000 0.366 253 H C -2.437 172.809 175.328 -0.137 0.000 1.132 253 H CA -1.877 53.956 56.048 -0.358 0.000 1.180 253 H CB 1.683 30.989 29.762 -0.759 0.000 1.678 253 H HN 0.272 nan 8.280 nan 0.000 0.537 254 P HA 0.078 nan 4.420 nan 0.000 0.274 254 P C -0.308 177.182 177.300 0.316 0.000 1.237 254 P CA -0.072 63.142 63.100 0.191 0.000 0.793 254 P CB 1.532 33.312 31.700 0.133 0.000 0.977 255 I N 2.872 123.621 120.570 0.298 0.000 2.301 255 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 255 I C 1.052 177.264 176.117 0.159 0.000 1.046 255 I CA -0.531 60.931 61.300 0.270 0.000 1.282 255 I CB 0.322 38.497 38.000 0.291 0.000 1.409 255 I HN 0.226 nan 8.210 nan 0.000 0.484 256 M N 6.495 126.147 119.600 0.087 0.000 2.228 256 M HA 0.134 4.614 4.480 -0.000 0.000 0.351 256 M C -0.087 176.325 176.300 0.187 0.000 1.233 256 M CA 0.620 55.988 55.300 0.114 0.000 1.129 256 M CB 0.385 32.955 32.600 -0.050 0.000 1.604 256 M HN 0.447 nan 8.290 nan 0.000 0.457 257 E N 0.975 121.339 120.200 0.273 0.000 2.212 257 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 257 E C 0.526 177.251 176.600 0.209 0.000 0.902 257 E CA -0.350 56.182 56.400 0.220 0.000 0.779 257 E CB 1.799 31.587 29.700 0.146 0.000 1.172 257 E HN 0.927 nan 8.360 nan 0.000 0.409 258 G N 1.531 110.407 108.800 0.127 0.000 2.175 258 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 258 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 258 G C -0.592 174.236 174.900 -0.121 0.000 0.982 258 G CA -0.277 44.808 45.100 -0.025 0.000 0.641 258 G HN 0.449 nan 8.290 nan 0.000 0.527 259 Y N 0.325 120.692 120.300 0.111 0.000 2.504 259 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 259 Y C 1.143 177.137 175.900 0.157 0.000 0.974 259 Y CA -0.000 58.189 58.100 0.149 0.000 1.232 259 Y CB 1.622 40.226 38.460 0.240 0.000 1.108 259 Y HN 0.250 nan 8.280 nan 0.000 0.509 260 A N 2.197 125.163 122.820 0.244 0.000 2.308 260 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 260 A C 0.256 178.044 177.584 0.340 0.000 1.216 260 A CA 0.455 52.639 52.037 0.244 0.000 0.864 260 A CB -0.130 18.948 19.000 0.130 0.000 0.902 260 A HN 0.545 nan 8.150 nan 0.000 0.499 261 S N -3.200 112.730 115.700 0.383 0.000 2.565 261 S HA 0.375 4.845 4.470 -0.000 0.000 0.274 261 S C 0.360 175.115 174.600 0.257 0.000 1.144 261 S CA -0.042 58.334 58.200 0.294 0.000 0.849 261 S CB 0.888 64.139 63.200 0.086 0.000 1.103 261 S HN 0.124 nan 8.310 nan 0.000 0.455 262 V N 0.905 120.894 119.914 0.124 0.000 2.223 262 V HA 0.037 4.157 4.120 -0.000 0.000 0.244 262 V C -1.926 174.173 176.094 0.008 0.000 1.045 262 V CA 1.473 63.713 62.300 -0.100 0.000 1.000 262 V CB -1.337 30.354 31.823 -0.220 0.000 0.635 262 V HN 0.726 nan 8.190 nan 0.000 0.445 263 P HA 0.221 nan 4.420 nan 0.000 0.280 263 P C -2.531 174.810 177.300 0.069 0.000 1.300 263 P CA -1.454 61.665 63.100 0.032 0.000 0.785 263 P CB 0.395 32.087 31.700 -0.014 0.000 0.874 264 P HA -0.097 nan 4.420 nan 0.000 0.269 264 P C -0.149 177.177 177.300 0.043 0.000 1.200 264 P CA 0.319 63.480 63.100 0.100 0.000 0.779 264 P CB 0.341 32.081 31.700 0.067 0.000 0.841 265 A N 2.810 125.644 122.820 0.023 0.000 2.548 265 A HA 0.060 4.380 4.320 -0.000 0.000 0.247 265 A C 0.977 178.566 177.584 0.009 0.000 1.067 265 A CA 0.453 52.496 52.037 0.011 0.000 0.757 265 A CB -1.027 17.977 19.000 0.006 0.000 0.996 265 A HN 0.738 nan 8.150 nan 0.000 0.504 266 N N -0.247 118.455 118.700 0.002 0.000 2.997 266 N HA -0.139 4.600 4.740 -0.000 0.000 0.214 266 N C -0.545 174.962 175.510 -0.005 0.000 0.904 266 N CA 1.097 54.149 53.050 0.004 0.000 1.021 266 N CB -1.229 37.269 38.487 0.018 0.000 1.040 266 N HN 0.479 nan 8.380 nan 0.000 0.573 267 V N 1.845 121.745 119.914 -0.024 0.000 2.398 267 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 267 V C 0.732 176.746 176.094 -0.134 0.000 1.026 267 V CA -0.286 61.954 62.300 -0.100 0.000 0.868 267 V CB 1.866 33.654 31.823 -0.058 0.000 0.982 267 V HN 0.056 nan 8.190 nan 0.000 0.443 268 T N 4.274 118.705 114.554 -0.205 0.000 2.919 268 T HA 0.026 4.375 4.350 -0.000 0.000 0.302 268 T C 1.416 176.028 174.700 -0.147 0.000 1.031 268 T CA -0.052 61.955 62.100 -0.155 0.000 1.127 268 T CB 0.371 69.146 68.868 -0.156 0.000 0.952 268 T HN 0.716 nan 8.240 nan 0.000 0.540 269 N N 2.147 120.791 118.700 -0.094 0.000 2.060 269 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 269 N C 2.001 177.474 175.510 -0.061 0.000 1.028 269 N CA 1.667 54.676 53.050 -0.069 0.000 0.861 269 N CB -0.279 38.172 38.487 -0.059 0.000 1.029 269 N HN 0.738 nan 8.380 nan 0.000 0.428 270 A N 0.628 123.408 122.820 -0.066 0.000 2.015 270 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 270 A C 2.136 179.673 177.584 -0.078 0.000 1.163 270 A CA 0.973 52.981 52.037 -0.048 0.000 0.646 270 A CB -0.335 18.644 19.000 -0.036 0.000 0.806 270 A HN 0.438 nan 8.150 nan 0.000 0.448 271 Q N -0.718 118.971 119.800 -0.184 0.000 2.123 271 Q HA -0.013 4.326 4.340 -0.000 0.000 0.199 271 Q C 2.189 178.075 176.000 -0.191 0.000 0.966 271 Q CA 1.181 56.783 55.803 -0.335 0.000 0.845 271 Q CB -0.288 27.911 28.738 -0.898 0.000 0.907 271 Q HN 0.659 nan 8.270 nan 0.000 0.439 272 A N 0.160 122.897 122.820 -0.138 0.000 2.206 272 A HA 0.001 4.321 4.320 -0.000 0.000 0.211 272 A C 1.020 178.622 177.584 0.030 0.000 1.158 272 A CA 0.619 52.651 52.037 -0.009 0.000 0.761 272 A CB 0.035 19.028 19.000 -0.012 0.000 0.801 272 A HN 0.226 nan 8.150 nan 0.000 0.473 273 S N -1.672 114.038 115.700 0.017 0.000 3.476 273 S HA -0.191 4.279 4.470 -0.000 0.000 0.309 273 S C 0.314 174.945 174.600 0.052 0.000 1.222 273 S CA 1.359 59.582 58.200 0.038 0.000 0.922 273 S CB -2.273 60.957 63.200 0.050 0.000 1.023 273 S HN 0.869 nan 8.310 nan 0.000 0.591 274 M N -0.577 119.056 119.600 0.055 0.000 2.706 274 M HA 0.727 5.207 4.480 -0.000 0.000 0.304 274 M C 1.040 177.439 176.300 0.165 0.000 1.217 274 M CA -0.795 54.564 55.300 0.097 0.000 0.922 274 M CB 0.505 33.148 32.600 0.071 0.000 1.637 274 M HN 0.029 nan 8.290 nan 0.000 0.492 275 F N 0.317 120.262 119.950 -0.008 0.000 2.530 275 F HA 0.289 4.816 4.527 -0.000 0.000 0.292 275 F C 0.511 176.311 175.800 0.001 0.000 1.109 275 F CA 0.818 58.819 58.000 0.000 0.000 1.450 275 F CB 0.006 39.013 39.000 0.012 0.000 1.114 275 F HN 0.783 nan 8.300 nan 0.000 0.560 276 T N 0.014 114.492 114.554 -0.127 0.000 2.812 276 T HA 0.465 4.815 4.350 -0.000 0.000 0.294 276 T C -1.129 173.511 174.700 -0.100 0.000 1.159 276 T CA -0.846 61.107 62.100 -0.244 0.000 1.008 276 T CB 1.799 70.464 68.868 -0.338 0.000 1.289 276 T HN 0.410 nan 8.240 nan 0.000 0.514 277 N N 0.658 119.286 118.700 -0.119 0.000 2.328 277 N HA 0.481 5.220 4.740 -0.000 0.000 0.299 277 N C -1.097 174.317 175.510 -0.159 0.000 1.179 277 N CA -0.996 51.989 53.050 -0.108 0.000 0.793 277 N CB 1.725 40.153 38.487 -0.098 0.000 1.366 277 N HN 0.749 nan 8.380 nan 0.000 0.493 278 L N 0.730 121.835 121.223 -0.196 0.000 2.296 278 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 278 L C 0.086 176.613 176.870 -0.573 0.000 1.023 278 L CA -0.778 53.830 54.840 -0.387 0.000 0.812 278 L CB 1.541 43.406 42.059 -0.324 0.000 1.223 278 L HN 0.694 nan 8.230 nan 0.000 0.421 279 T N -0.676 113.482 114.554 -0.660 0.000 2.772 279 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 279 T C -0.634 173.660 174.700 -0.676 0.000 0.994 279 T CA -0.460 61.332 62.100 -0.513 0.000 0.951 279 T CB 0.482 69.200 68.868 -0.250 0.000 0.933 279 T HN 0.179 nan 8.240 nan 0.000 0.447 280 F N 2.065 121.993 119.950 -0.036 0.000 2.332 280 F HA 0.547 5.074 4.527 -0.000 0.000 0.368 280 F C 0.903 176.653 175.800 -0.084 0.000 1.110 280 F CA -0.791 57.169 58.000 -0.066 0.000 1.087 280 F CB 1.149 40.125 39.000 -0.040 0.000 1.235 280 F HN 0.565 nan 8.300 nan 0.000 0.470 286 A N 0.481 123.028 122.820 -0.456 0.000 2.366 286 A HA 0.775 5.095 4.320 -0.000 0.000 0.250 286 A C 0.394 177.752 177.584 -0.377 0.000 1.099 286 A CA 0.421 51.796 52.037 -1.103 0.000 0.794 286 A CB 0.286 18.374 19.000 -1.520 0.000 1.056 286 A HN 0.541 nan 8.150 nan 0.000 0.499 287 R N -1.578 118.786 120.500 -0.226 0.000 2.836 287 R HA 0.259 4.598 4.340 -0.000 0.000 0.269 287 R C -1.646 174.481 176.300 -0.289 0.000 1.010 287 R CA -0.772 55.310 56.100 -0.030 0.000 0.930 287 R CB 1.345 31.708 30.300 0.104 0.000 1.218 287 R HN 0.722 nan 8.270 nan 0.000 0.473 288 Y N 1.892 121.808 120.300 -0.642 0.000 2.650 288 Y HA -0.068 4.482 4.550 -0.000 0.000 0.342 288 Y C 1.003 176.667 175.900 -0.394 0.000 1.110 288 Y CA 0.729 58.291 58.100 -0.896 0.000 1.438 288 Y CB 0.496 38.594 38.460 -0.603 0.000 1.181 288 Y HN 0.652 nan 8.280 nan 0.000 0.526 289 T N 1.655 115.701 114.554 -0.848 0.000 3.037 289 T HA 0.563 4.913 4.350 -0.000 0.000 0.252 289 T C 0.768 175.033 174.700 -0.725 0.000 1.073 289 T CA 0.292 61.992 62.100 -0.666 0.000 1.091 289 T CB 0.051 68.480 68.868 -0.732 0.000 0.935 289 T HN 0.972 nan 8.240 nan 0.000 0.488 290 G N 0.257 108.332 108.800 -1.209 0.000 2.368 290 G HA2 0.378 4.338 3.960 -0.000 0.000 0.302 290 G HA3 0.378 4.338 3.960 -0.000 0.000 0.302 290 G C -2.397 172.232 174.900 -0.451 0.000 1.329 290 G CA -1.032 43.645 45.100 -0.706 0.000 0.935 290 G HN 0.323 nan 8.290 nan 0.000 0.590 291 L N 0.871 122.080 121.223 -0.024 0.000 2.381 291 L HA 0.676 5.016 4.340 -0.000 0.000 0.274 291 L C 1.104 177.984 176.870 0.017 0.000 0.988 291 L CA -0.474 54.379 54.840 0.021 0.000 0.824 291 L CB 1.583 43.675 42.059 0.055 0.000 1.263 291 L HN 1.040 nan 8.230 nan 0.000 0.410 292 G N 1.508 110.344 108.800 0.059 0.000 2.588 292 G HA2 0.112 4.072 3.960 -0.000 0.000 0.281 292 G HA3 0.112 4.072 3.960 -0.000 0.000 0.281 292 G C -0.171 174.671 174.900 -0.098 0.000 1.236 292 G CA -0.382 44.770 45.100 0.086 0.000 0.969 292 G HN 0.661 nan 8.290 nan 0.000 0.504 293 D N 0.786 121.176 120.400 -0.017 0.000 3.060 293 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 293 D C 0.477 176.726 176.300 -0.084 0.000 1.274 293 D CA 0.548 54.518 54.000 -0.050 0.000 0.864 293 D CB 0.041 40.817 40.800 -0.039 0.000 1.073 293 D HN 0.142 nan 8.370 nan 0.000 0.473 294 M N -0.169 119.368 119.600 -0.105 0.000 2.619 294 M HA 0.252 4.732 4.480 -0.000 0.000 0.297 294 M C -0.608 175.640 176.300 -0.086 0.000 1.229 294 M CA -0.962 54.286 55.300 -0.087 0.000 0.860 294 M CB 2.486 35.038 32.600 -0.080 0.000 1.741 294 M HN -0.303 nan 8.290 nan 0.000 0.462 295 D N 1.835 122.200 120.400 -0.058 0.000 2.350 295 D HA 0.396 5.036 4.640 -0.000 0.000 0.249 295 D C -0.199 176.062 176.300 -0.065 0.000 1.119 295 D CA 0.205 54.174 54.000 -0.052 0.000 0.886 295 D CB 1.287 42.068 40.800 -0.033 0.000 1.195 295 D HN 0.656 nan 8.370 nan 0.000 0.437 296 A N 3.029 125.807 122.820 -0.069 0.000 2.477 296 A HA 0.239 4.559 4.320 -0.000 0.000 0.246 296 A C 0.441 177.961 177.584 -0.107 0.000 1.078 296 A CA -0.216 51.770 52.037 -0.084 0.000 0.770 296 A CB -0.075 18.877 19.000 -0.079 0.000 1.011 296 A HN 0.578 nan 8.150 nan 0.000 0.494 297 I N 2.225 122.730 120.570 -0.109 0.000 2.337 297 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 297 I C 0.762 176.756 176.117 -0.206 0.000 1.046 297 I CA 0.104 61.322 61.300 -0.136 0.000 1.324 297 I CB 1.262 39.206 38.000 -0.092 0.000 1.409 297 I HN 0.664 nan 8.210 nan 0.000 0.494 298 A N 8.530 131.133 122.820 -0.362 0.000 2.253 298 A HA 0.661 4.981 4.320 -0.000 0.000 0.316 298 A C -0.313 177.023 177.584 -0.414 0.000 1.327 298 A CA -0.400 51.329 52.037 -0.513 0.000 0.917 298 A CB 0.014 18.396 19.000 -1.030 0.000 1.162 298 A HN 0.704 nan 8.150 nan 0.000 0.535 299 I N 3.427 123.871 120.570 -0.211 0.000 2.330 299 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 299 I C -0.453 175.638 176.117 -0.042 0.000 1.001 299 I CA -0.190 61.057 61.300 -0.087 0.000 1.193 299 I CB 1.368 39.347 38.000 -0.035 0.000 1.345 299 I HN 0.519 nan 8.210 nan 0.000 0.461 300 L N 7.965 129.201 121.223 0.022 0.000 2.295 300 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 300 L C -0.863 176.037 176.870 0.050 0.000 1.018 300 L CA -0.649 54.236 54.840 0.074 0.000 0.841 300 L CB 1.387 43.550 42.059 0.173 0.000 1.218 300 L HN 0.311 nan 8.230 nan 0.000 0.424 301 V N 3.020 122.931 119.914 -0.006 0.000 2.348 301 V HA 0.214 4.334 4.120 -0.000 0.000 0.270 301 V C 0.544 176.613 176.094 -0.042 0.000 1.037 301 V CA -0.379 61.850 62.300 -0.119 0.000 0.872 301 V CB 1.307 32.795 31.823 -0.559 0.000 1.002 301 V HN 0.761 nan 8.190 nan 0.000 0.464 302 T N 2.901 117.451 114.554 -0.006 0.000 2.753 302 T HA 0.401 4.751 4.350 -0.000 0.000 0.297 302 T C -0.148 174.535 174.700 -0.028 0.000 0.981 302 T CA -0.287 61.821 62.100 0.013 0.000 0.956 302 T CB 0.960 69.849 68.868 0.034 0.000 0.936 302 T HN 0.762 nan 8.240 nan 0.000 0.463 303 T N 6.519 121.053 114.554 -0.033 0.000 2.770 303 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 303 T C -2.678 171.998 174.700 -0.040 0.000 0.988 303 T CA -1.989 60.071 62.100 -0.067 0.000 0.957 303 T CB 0.967 69.792 68.868 -0.072 0.000 0.930 303 T HN 0.428 nan 8.240 nan 0.000 0.443 304 P HA 0.207 nan 4.420 nan 0.000 0.274 304 P C -0.332 176.943 177.300 -0.041 0.000 1.260 304 P CA -0.346 62.727 63.100 -0.045 0.000 0.793 304 P CB 0.229 31.894 31.700 -0.058 0.000 1.048 305 T N -2.331 112.202 114.554 -0.036 0.000 2.884 305 T HA 0.426 4.776 4.350 -0.000 0.000 0.298 305 T C 1.211 175.890 174.700 -0.035 0.000 0.998 305 T CA 0.188 62.270 62.100 -0.030 0.000 1.124 305 T CB 0.097 68.949 68.868 -0.027 0.000 0.931 305 T HN 0.845 nan 8.240 nan 0.000 0.531 306 G N 1.660 110.442 108.800 -0.030 0.000 2.253 306 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.251 306 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.251 306 G C 0.339 175.218 174.900 -0.036 0.000 0.998 306 G CA -0.081 45.002 45.100 -0.030 0.000 0.621 306 G HN 1.496 nan 8.290 nan 0.000 0.524 307 A N 0.187 122.978 122.820 -0.049 0.000 2.409 307 A HA 0.650 4.970 4.320 -0.000 0.000 0.262 307 A C 0.362 177.920 177.584 -0.042 0.000 1.113 307 A CA 0.335 52.334 52.037 -0.063 0.000 0.790 307 A CB 1.073 20.015 19.000 -0.097 0.000 1.046 307 A HN 1.139 nan 8.150 nan 0.000 0.496 308 V N 4.813 124.719 119.914 -0.014 0.000 2.288 308 V HA 0.187 4.307 4.120 -0.000 0.000 0.266 308 V C -0.388 175.710 176.094 0.006 0.000 1.048 308 V CA -0.731 61.577 62.300 0.013 0.000 0.842 308 V CB 0.160 32.011 31.823 0.045 0.000 1.064 308 V HN 0.782 nan 8.190 nan 0.000 0.472 309 N N 3.524 122.175 118.700 -0.081 0.000 2.546 309 N HA 0.376 5.116 4.740 -0.000 0.000 0.238 309 N C 0.142 175.756 175.510 0.174 0.000 0.984 309 N CA -0.121 52.754 53.050 -0.293 0.000 0.935 309 N CB 1.993 39.919 38.487 -0.934 0.000 1.122 309 N HN 0.767 nan 8.380 nan 0.000 0.510 310 T N -0.773 113.981 114.554 0.333 0.000 2.912 310 T HA 0.932 5.282 4.350 -0.000 0.000 0.288 310 T C -0.332 174.659 174.700 0.485 0.000 1.030 310 T CA -0.658 61.637 62.100 0.324 0.000 1.020 310 T CB 2.269 71.237 68.868 0.167 0.000 1.056 310 T HN 0.398 nan 8.240 nan 0.000 0.480 311 A N 1.347 124.379 122.820 0.355 0.000 2.493 311 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 311 A C -1.525 176.175 177.584 0.193 0.000 1.152 311 A CA -0.772 51.454 52.037 0.315 0.000 0.643 311 A CB 1.081 20.345 19.000 0.440 0.000 1.316 311 A HN 1.051 nan 8.150 nan 0.000 0.469 312 V N 1.104 121.142 119.914 0.208 0.000 2.376 312 V HA 0.457 4.577 4.120 -0.000 0.000 0.287 312 V C -0.705 175.520 176.094 0.219 0.000 1.015 312 V CA -0.294 62.106 62.300 0.166 0.000 0.834 312 V CB 1.002 32.911 31.823 0.144 0.000 1.001 312 V HN 0.795 nan 8.190 nan 0.000 0.428 313 L N 6.463 127.763 121.223 0.130 0.000 2.290 313 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 313 L C -0.095 176.794 176.870 0.032 0.000 1.078 313 L CA 0.582 55.485 54.840 0.106 0.000 0.815 313 L CB 0.473 42.568 42.059 0.060 0.000 1.162 313 L HN 0.547 nan 8.230 nan 0.000 0.435 314 K N 4.421 124.816 120.400 -0.007 0.000 2.397 314 K HA 0.699 5.019 4.320 -0.000 0.000 0.253 314 K C -1.647 174.673 176.600 -0.467 0.000 0.932 314 K CA -0.816 55.288 56.287 -0.305 0.000 0.795 314 K CB 2.480 34.724 32.500 -0.427 0.000 1.159 314 K HN 0.400 nan 8.250 nan 0.000 0.424 315 V N 3.019 122.671 119.914 -0.436 0.000 2.577 315 V HA 0.463 4.583 4.120 -0.000 0.000 0.303 315 V C -0.907 175.226 176.094 0.066 0.000 1.042 315 V CA -0.935 61.296 62.300 -0.115 0.000 0.872 315 V CB 1.471 33.275 31.823 -0.031 0.000 0.998 315 V HN 0.704 nan 8.190 nan 0.000 0.423 316 W N 2.459 123.992 121.300 0.388 0.000 2.689 316 W HA 0.844 5.504 4.660 -0.000 0.000 0.340 316 W C -0.160 176.571 176.519 0.354 0.000 1.060 316 W CA -0.895 56.647 57.345 0.328 0.000 1.218 316 W CB 2.401 32.002 29.460 0.235 0.000 1.410 316 W HN 0.656 nan 8.180 nan 0.000 0.528 317 A N 1.914 125.011 122.820 0.462 0.000 2.522 317 A HA 0.352 4.672 4.320 -0.000 0.000 0.290 317 A C -1.405 176.280 177.584 0.168 0.000 1.047 317 A CA -0.528 51.745 52.037 0.393 0.000 0.935 317 A CB 0.114 19.481 19.000 0.612 0.000 1.451 317 A HN 0.609 nan 8.150 nan 0.000 0.398 318 C N 3.982 123.347 119.300 0.108 0.000 2.281 318 C HA 0.675 5.135 4.460 -0.000 0.000 0.336 318 C C 0.018 174.929 174.990 -0.132 0.000 1.217 318 C CA 0.048 59.048 59.018 -0.030 0.000 1.730 318 C CB -1.164 26.581 27.740 0.008 0.000 2.338 318 C HN 0.687 nan 8.230 nan 0.000 0.521 319 V N 6.928 126.659 119.914 -0.304 0.000 2.513 319 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 319 V C -0.027 175.781 176.094 -0.477 0.000 1.035 319 V CA -0.467 61.505 62.300 -0.546 0.000 0.889 319 V CB 1.713 32.997 31.823 -0.898 0.000 0.988 319 V HN 0.759 nan 8.190 nan 0.000 0.440 320 E N 3.077 123.075 120.200 -0.337 0.000 2.115 320 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 320 E C -1.611 174.965 176.600 -0.040 0.000 0.987 320 E CA -0.275 56.057 56.400 -0.113 0.000 0.797 320 E CB 1.239 30.936 29.700 -0.006 0.000 1.086 320 E HN 0.589 nan 8.360 nan 0.000 0.397 321 Y N 1.104 121.515 120.300 0.185 0.000 2.487 321 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 321 Y C 0.520 176.511 175.900 0.152 0.000 1.076 321 Y CA -0.929 57.298 58.100 0.212 0.000 1.115 321 Y CB 1.291 39.819 38.460 0.113 0.000 1.235 321 Y HN 0.195 nan 8.280 nan 0.000 0.468 322 R N 3.796 124.459 120.500 0.273 0.000 2.215 322 R HA 0.280 4.620 4.340 -0.000 0.000 0.337 322 R C -2.755 173.616 176.300 0.118 0.000 1.010 322 R CA -1.851 54.297 56.100 0.080 0.000 0.871 322 R CB 0.734 30.948 30.300 -0.144 0.000 1.134 322 R HN 0.383 nan 8.270 nan 0.000 0.477 323 P HA -0.089 nan 4.420 nan 0.000 0.268 323 P C -0.631 176.820 177.300 0.252 0.000 1.204 323 P CA -0.133 63.070 63.100 0.172 0.000 0.768 323 P CB 0.648 32.434 31.700 0.145 0.000 0.842 324 N N 4.207 123.002 118.700 0.158 0.000 2.458 324 N HA 0.113 4.853 4.740 -0.000 0.000 0.270 324 N C -1.649 173.873 175.510 0.021 0.000 1.102 324 N CA -2.042 51.054 53.050 0.078 0.000 0.967 324 N CB 0.630 39.132 38.487 0.025 0.000 1.078 324 N HN 0.154 nan 8.380 nan 0.000 0.471 325 P HA -0.071 nan 4.420 nan 0.000 0.222 325 P C 0.613 177.699 177.300 -0.355 0.000 1.142 325 P CA 0.901 63.643 63.100 -0.597 0.000 0.788 325 P CB 0.303 31.721 31.700 -0.471 0.000 0.767 326 N N -1.304 117.297 118.700 -0.165 0.000 2.398 326 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 326 N C 0.194 175.667 175.510 -0.063 0.000 1.122 326 N CA 0.228 53.215 53.050 -0.105 0.000 0.866 326 N CB -0.205 38.242 38.487 -0.066 0.000 0.970 326 N HN -0.048 nan 8.380 nan 0.000 0.462 327 S N -1.411 114.267 115.700 -0.036 0.000 2.616 327 S HA 0.222 4.692 4.470 -0.000 0.000 0.277 327 S C 1.432 176.054 174.600 0.036 0.000 1.234 327 S CA -0.330 57.876 58.200 0.009 0.000 1.028 327 S CB 0.915 64.134 63.200 0.031 0.000 0.988 327 S HN 0.392 nan 8.310 nan 0.000 0.522 328 T N 2.546 117.124 114.554 0.041 0.000 3.055 328 T HA 0.077 4.427 4.350 -0.000 0.000 0.265 328 T C 1.748 176.511 174.700 0.105 0.000 1.111 328 T CA 0.548 62.677 62.100 0.048 0.000 1.118 328 T CB -0.389 68.507 68.868 0.048 0.000 0.909 328 T HN 0.562 nan 8.240 nan 0.000 0.501 329 L N -0.689 120.637 121.223 0.171 0.000 2.217 329 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 329 L C 1.337 178.363 176.870 0.259 0.000 1.107 329 L CA 0.506 55.537 54.840 0.319 0.000 0.783 329 L CB -0.634 41.525 42.059 0.168 0.000 0.919 329 L HN 0.271 nan 8.230 nan 0.000 0.442 330 Y N 1.714 122.034 120.300 0.033 0.000 2.517 330 Y HA 0.032 4.582 4.550 -0.000 0.000 0.341 330 Y C 0.894 176.752 175.900 -0.069 0.000 1.247 330 Y CA 0.298 58.398 58.100 -0.001 0.000 1.774 330 Y CB -0.354 38.097 38.460 -0.015 0.000 1.641 330 Y HN 0.168 nan 8.280 nan 0.000 0.457 331 E N 1.635 121.807 120.200 -0.046 0.000 1.947 331 E HA -0.005 4.345 4.350 -0.000 0.000 0.185 331 E C 0.152 176.511 176.600 -0.401 0.000 0.897 331 E CA 0.223 56.487 56.400 -0.227 0.000 1.263 331 E CB -0.645 28.852 29.700 -0.338 0.000 3.058 331 E HN 0.482 nan 8.360 nan 0.000 0.782 332 F N 0.912 120.833 119.950 -0.050 0.000 2.720 332 F HA 0.500 5.027 4.527 -0.000 0.000 0.301 332 F C 1.063 176.811 175.800 -0.087 0.000 1.103 332 F CA 0.317 58.283 58.000 -0.057 0.000 1.291 332 F CB 0.477 39.450 39.000 -0.046 0.000 1.086 332 F HN -0.011 nan 8.300 nan 0.000 0.592 333 A N 1.667 124.489 122.820 0.002 0.000 2.531 333 A HA 0.465 4.785 4.320 -0.000 0.000 0.236 333 A C 0.464 177.982 177.584 -0.111 0.000 1.062 333 A CA 0.160 52.138 52.037 -0.099 0.000 0.760 333 A CB 0.167 18.984 19.000 -0.305 0.000 0.995 333 A HN 0.372 nan 8.150 nan 0.000 0.501 334 R N 0.805 121.259 120.500 -0.078 0.000 2.888 334 R HA 0.399 4.739 4.340 -0.000 0.000 0.264 334 R C -0.958 175.294 176.300 -0.080 0.000 1.045 334 R CA -0.888 55.167 56.100 -0.074 0.000 0.962 334 R CB 1.496 31.770 30.300 -0.043 0.000 1.210 334 R HN 0.853 nan 8.270 nan 0.000 0.479 335 E N 0.733 120.878 120.200 -0.091 0.000 2.354 335 E HA 0.084 4.434 4.350 -0.000 0.000 0.269 335 E C -0.418 176.124 176.600 -0.096 0.000 1.036 335 E CA -0.203 56.127 56.400 -0.117 0.000 0.876 335 E CB 1.206 30.828 29.700 -0.130 0.000 1.009 335 E HN 0.288 nan 8.360 nan 0.000 0.416 336 S N 3.444 119.080 115.700 -0.106 0.000 2.562 336 S HA 0.123 4.593 4.470 -0.000 0.000 0.281 336 S C -1.998 172.537 174.600 -0.109 0.000 1.333 336 S CA -1.410 56.755 58.200 -0.058 0.000 1.052 336 S CB 0.348 63.577 63.200 0.049 0.000 0.884 336 S HN 0.290 nan 8.310 nan 0.000 0.506 337 P HA 0.193 nan 4.420 nan 0.000 0.270 337 P C -0.662 176.562 177.300 -0.126 0.000 1.223 337 P CA -0.353 62.678 63.100 -0.114 0.000 0.785 337 P CB 0.286 31.916 31.700 -0.117 0.000 0.923 338 A N 2.347 125.104 122.820 -0.105 0.000 2.425 338 A HA 0.050 4.370 4.320 -0.000 0.000 0.242 338 A C 0.837 178.361 177.584 -0.099 0.000 1.077 338 A CA -0.329 51.651 52.037 -0.095 0.000 0.781 338 A CB -0.451 18.506 19.000 -0.072 0.000 1.020 338 A HN 0.698 nan 8.150 nan 0.000 0.494 339 N N 0.762 119.411 118.700 -0.085 0.000 2.412 339 N HA -0.041 4.699 4.740 -0.000 0.000 0.258 339 N C -1.251 174.225 175.510 -0.056 0.000 1.236 339 N CA 0.596 53.597 53.050 -0.081 0.000 0.882 339 N CB 0.447 38.905 38.487 -0.049 0.000 1.066 339 N HN 0.584 nan 8.380 nan 0.000 0.465 340 D N 2.851 123.217 120.400 -0.058 0.000 2.378 340 D HA 0.141 4.781 4.640 -0.000 0.000 0.265 340 D C 0.547 176.871 176.300 0.040 0.000 1.229 340 D CA -0.366 53.636 54.000 0.004 0.000 0.914 340 D CB 0.577 41.383 40.800 0.010 0.000 1.140 340 D HN 0.407 nan 8.370 nan 0.000 0.516 341 E N 1.341 121.578 120.200 0.060 0.000 2.219 341 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 341 E C 0.946 177.626 176.600 0.133 0.000 0.998 341 E CA 0.850 57.300 56.400 0.082 0.000 0.818 341 E CB 0.050 29.799 29.700 0.081 0.000 0.741 341 E HN 0.636 nan 8.360 nan 0.000 0.477 342 Y N 0.687 121.014 120.300 0.045 0.000 2.365 342 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 342 Y C 2.257 178.216 175.900 0.099 0.000 1.119 342 Y CA 0.978 59.116 58.100 0.063 0.000 1.203 342 Y CB -0.126 38.362 38.460 0.046 0.000 1.026 342 Y HN -0.001 nan 8.280 nan 0.000 0.549 343 A N 0.139 123.060 122.820 0.168 0.000 1.898 343 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 343 A C 2.148 179.855 177.584 0.205 0.000 1.181 343 A CA 1.757 53.900 52.037 0.176 0.000 0.620 343 A CB -1.052 18.063 19.000 0.190 0.000 0.819 343 A HN 0.502 nan 8.150 nan 0.000 0.442 344 L N -0.862 120.449 121.223 0.147 0.000 2.141 344 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 344 L C 2.997 179.993 176.870 0.210 0.000 1.094 344 L CA 0.817 55.774 54.840 0.195 0.000 0.763 344 L CB -0.486 41.620 42.059 0.079 0.000 0.908 344 L HN 0.431 nan 8.230 nan 0.000 0.437 345 A N 0.175 123.035 122.820 0.068 0.000 1.898 345 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 345 A C 2.544 180.107 177.584 -0.034 0.000 1.181 345 A CA 1.537 53.571 52.037 -0.005 0.000 0.620 345 A CB -0.579 18.355 19.000 -0.111 0.000 0.819 345 A HN 0.360 nan 8.150 nan 0.000 0.442 346 A N -1.479 121.276 122.820 -0.109 0.000 1.930 346 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 346 A C 2.084 179.731 177.584 0.105 0.000 1.175 346 A CA 1.555 53.545 52.037 -0.078 0.000 0.627 346 A CB -0.825 18.104 19.000 -0.118 0.000 0.815 346 A HN 0.692 nan 8.150 nan 0.000 0.443 347 Y N 0.697 121.071 120.300 0.123 0.000 2.053 347 Y HA -0.280 4.270 4.550 -0.000 0.000 0.277 347 Y C 2.476 178.524 175.900 0.246 0.000 1.159 347 Y CA 2.377 60.643 58.100 0.276 0.000 1.125 347 Y CB -0.186 38.470 38.460 0.326 0.000 0.969 347 Y HN 0.158 nan 8.280 nan 0.000 0.492 348 R N 0.860 121.518 120.500 0.264 0.000 2.120 348 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 348 R C 2.272 178.570 176.300 -0.002 0.000 1.123 348 R CA 1.623 57.783 56.100 0.100 0.000 0.975 348 R CB -0.627 29.769 30.300 0.160 0.000 0.866 348 R HN 0.489 nan 8.270 nan 0.000 0.446 349 K N 0.685 121.076 120.400 -0.016 0.000 2.005 349 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 349 K C 2.155 178.674 176.600 -0.135 0.000 1.044 349 K CA 0.854 57.102 56.287 -0.064 0.000 0.942 349 K CB -0.118 32.342 32.500 -0.066 0.000 0.727 349 K HN -0.019 nan 8.250 nan 0.000 0.439 350 I N 1.769 122.214 120.570 -0.207 0.000 2.194 350 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 350 I C 2.546 178.379 176.117 -0.472 0.000 1.093 350 I CA 1.429 62.487 61.300 -0.404 0.000 1.355 350 I CB -0.489 37.107 38.000 -0.674 0.000 1.046 350 I HN 0.327 nan 8.210 nan 0.000 0.413 351 A N 0.470 123.061 122.820 -0.381 0.000 1.978 351 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 351 A C 2.466 179.970 177.584 -0.133 0.000 1.170 351 A CA 1.751 53.670 52.037 -0.196 0.000 0.636 351 A CB -0.645 18.285 19.000 -0.116 0.000 0.810 351 A HN 0.421 nan 8.150 nan 0.000 0.448 352 R N -0.852 119.575 120.500 -0.121 0.000 2.161 352 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 352 R C 0.399 176.651 176.300 -0.081 0.000 1.055 352 R CA 1.297 57.350 56.100 -0.078 0.000 0.996 352 R CB -0.049 30.217 30.300 -0.056 0.000 0.901 352 R HN 0.363 nan 8.270 nan 0.000 0.456 353 D N 0.843 121.174 120.400 -0.115 0.000 2.360 353 D HA 0.069 4.709 4.640 -0.000 0.000 0.210 353 D C 0.766 177.003 176.300 -0.105 0.000 1.047 353 D CA 0.133 54.073 54.000 -0.100 0.000 0.854 353 D CB 0.328 41.068 40.800 -0.100 0.000 0.936 353 D HN 0.370 nan 8.370 nan 0.000 0.514 354 I N -0.553 119.937 120.570 -0.134 0.000 2.677 354 I HA 0.414 4.584 4.170 -0.000 0.000 0.305 354 I C -2.070 174.009 176.117 -0.063 0.000 0.988 354 I CA -1.791 59.441 61.300 -0.113 0.000 1.260 354 I CB 0.543 38.449 38.000 -0.157 0.000 1.410 354 I HN -0.313 nan 8.210 nan 0.000 0.523 355 P HA 0.255 nan 4.420 nan 0.000 0.274 355 P C 0.567 177.853 177.300 -0.024 0.000 1.256 355 P CA -0.354 62.734 63.100 -0.019 0.000 0.795 355 P CB 1.283 32.978 31.700 -0.010 0.000 1.038 356 I N -0.041 120.531 120.570 0.003 0.000 2.142 356 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 356 I C 1.459 177.540 176.117 -0.061 0.000 1.078 356 I CA 2.018 63.320 61.300 0.004 0.000 1.343 356 I CB -0.942 37.100 38.000 0.070 0.000 1.046 356 I HN 0.464 nan 8.210 nan 0.000 0.405 357 A N -0.895 121.853 122.820 -0.120 0.000 2.569 357 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 357 A C -1.053 176.257 177.584 -0.457 0.000 1.136 357 A CA -0.522 51.318 52.037 -0.328 0.000 0.710 357 A CB 1.331 20.053 19.000 -0.464 0.000 1.303 357 A HN -0.125 nan 8.150 nan 0.000 0.413 358 V N -0.537 119.114 119.914 -0.437 0.000 3.102 358 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 358 V C 0.655 176.558 176.094 -0.318 0.000 1.135 358 V CA -0.493 61.630 62.300 -0.295 0.000 1.022 358 V CB 1.578 33.374 31.823 -0.045 0.000 1.056 358 V HN 1.633 nan 8.190 nan 0.000 0.436 359 A N 0.207 122.932 122.820 -0.158 0.000 2.425 359 A HA 0.234 4.554 4.320 -0.000 0.000 0.242 359 A C 1.283 178.818 177.584 -0.081 0.000 1.077 359 A CA 0.365 52.350 52.037 -0.086 0.000 0.781 359 A CB 0.016 19.011 19.000 -0.009 0.000 1.020 359 A HN 1.735 nan 8.150 nan 0.000 0.494 360 C N -0.220 119.010 119.300 -0.118 0.000 2.514 360 C HA 0.148 4.607 4.460 -0.000 0.000 0.289 360 C C 1.269 176.258 174.990 -0.002 0.000 1.458 360 C CA 0.187 59.123 59.018 -0.137 0.000 1.669 360 C CB -2.024 25.488 27.740 -0.380 0.000 1.613 360 C HN 0.809 nan 8.230 nan 0.000 0.594 361 K N 0.385 120.771 120.400 -0.023 0.000 2.348 361 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 361 K C 0.408 176.980 176.600 -0.046 0.000 1.052 361 K CA 0.446 56.725 56.287 -0.013 0.000 1.004 361 K CB 0.124 32.616 32.500 -0.014 0.000 0.873 361 K HN 0.509 nan 8.250 nan 0.000 0.523 362 D N 2.125 122.488 120.400 -0.062 0.000 2.615 362 D HA 0.014 4.654 4.640 -0.000 0.000 0.236 362 D C -0.188 176.024 176.300 -0.147 0.000 1.233 362 D CA -0.021 53.931 54.000 -0.080 0.000 0.829 362 D CB 0.109 40.882 40.800 -0.044 0.000 1.024 362 D HN 0.260 nan 8.370 nan 0.000 0.490 502 V N 1.674 121.592 119.914 0.006 0.000 2.231 502 V HA 0.042 4.162 4.120 -0.000 0.000 0.240 502 V C -1.520 174.578 176.094 0.006 0.000 1.039 502 V CA 1.625 63.928 62.300 0.006 0.000 0.998 502 V CB -0.961 30.865 31.823 0.005 0.000 0.639 502 V HN 0.714 nan 8.190 nan 0.000 0.451 503 P HA 0.297 nan 4.420 nan 0.000 0.273 503 P C -2.416 174.888 177.300 0.007 0.000 1.531 503 P CA -1.801 61.303 63.100 0.006 0.000 1.027 503 P CB 0.536 32.239 31.700 0.005 0.000 1.387 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.106 63.100 0.010 0.000 0.800 504 P CB 0.000 31.707 31.700 0.011 0.000 0.726