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 2p3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIQAPDISK cGTATVPDGV TPTNccPPVT TKIIDFQLPS SGSPMRTRPA DATA SEQUENCE AHLVSKEYLA KYKKAIELQK ALPDDDPRSF KQQANVHcTY CQGAYDQVGY DATA SEQUENCE TDLELQVHAS WLFLPFHRYY LYFNERILAK LIDDPTFALP YWAWDNPDGM DATA SEQUENCE YMPTIYASSP SSLYDEKRNA KHLPPTVIDL DYDGTEPTIP DDELKTDNLA DATA SEQUENCE IMYKQIVSGA TTPKLFLGYP YRAGDAIDPG AGTLEHAPHN IVHKWTGLAD DATA SEQUENCE KPSEDMGNFY TAGRDPIFFG HHANVDRMWN IWKTIGGKNR KDFTDTDWLD DATA SEQUENCE ATFVFYDENK QLVKVKVSDC VDTSKLRYQY QDIPIPWLP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.027 19.000 0.044 0.000 0.831 2 P HA 0.493 nan 4.420 nan 0.000 0.279 2 P C -0.058 177.221 177.300 -0.034 0.000 1.239 2 P CA -0.148 62.959 63.100 0.010 0.000 0.789 2 P CB 0.451 32.132 31.700 -0.031 0.000 0.933 3 I N 0.630 121.165 120.570 -0.058 0.000 2.813 3 I HA 0.085 4.236 4.170 -0.031 0.000 0.287 3 I C 0.256 176.313 176.117 -0.100 0.000 1.196 3 I CA 0.380 61.621 61.300 -0.098 0.000 1.421 3 I CB -0.069 37.846 38.000 -0.141 0.000 1.365 3 I HN 0.344 nan 8.210 nan 0.000 0.591 4 Q N 5.173 124.928 119.800 -0.074 0.000 2.297 4 Q HA 0.736 5.058 4.340 -0.031 0.000 0.268 4 Q C -0.458 175.491 176.000 -0.085 0.000 1.045 4 Q CA -1.135 54.612 55.803 -0.094 0.000 0.861 4 Q CB 1.335 30.029 28.738 -0.072 0.000 1.344 4 Q HN 0.972 nan 8.270 nan 0.000 0.452 5 A N 2.757 125.508 122.820 -0.115 0.000 2.584 5 A HA 0.223 4.524 4.320 -0.031 0.000 0.239 5 A C -1.866 175.621 177.584 -0.162 0.000 1.043 5 A CA -0.611 51.363 52.037 -0.104 0.000 0.756 5 A CB -0.735 18.188 19.000 -0.130 0.000 0.963 5 A HN 0.579 nan 8.150 nan 0.000 0.511 6 P HA 0.094 nan 4.420 nan 0.000 0.272 6 P C -0.742 176.310 177.300 -0.412 0.000 1.240 6 P CA -0.308 62.521 63.100 -0.452 0.000 0.791 6 P CB 0.568 31.615 31.700 -1.088 0.000 0.978 7 D N 1.089 121.306 120.400 -0.304 0.000 2.347 7 D HA 0.097 4.718 4.640 -0.031 0.000 0.235 7 D C 1.280 177.471 176.300 -0.182 0.000 1.149 7 D CA -0.429 53.457 54.000 -0.191 0.000 0.850 7 D CB 0.146 40.891 40.800 -0.093 0.000 1.061 7 D HN 0.295 nan 8.370 nan 0.000 0.487 8 I N 1.375 121.845 120.570 -0.167 0.000 3.001 8 I HA -0.094 4.058 4.170 -0.031 0.000 0.268 8 I C 1.552 177.717 176.117 0.081 0.000 1.267 8 I CA 0.538 61.826 61.300 -0.020 0.000 1.472 8 I CB -0.081 37.909 38.000 -0.016 0.000 1.089 8 I HN 0.178 nan 8.210 nan 0.000 0.468 9 S N 1.178 116.895 115.700 0.028 0.000 2.489 9 S HA 0.033 4.485 4.470 -0.031 0.000 0.228 9 S C 1.410 176.037 174.600 0.044 0.000 0.995 9 S CA 0.189 58.411 58.200 0.037 0.000 0.934 9 S CB -0.424 62.786 63.200 0.016 0.000 0.771 9 S HN 0.612 nan 8.310 nan 0.000 0.522 10 K N 0.699 121.132 120.400 0.055 0.000 2.681 10 K HA 0.295 4.597 4.320 -0.031 0.000 0.211 10 K C -0.425 176.244 176.600 0.115 0.000 1.075 10 K CA -0.364 55.961 56.287 0.063 0.000 1.141 10 K CB 0.070 32.593 32.500 0.038 0.000 0.896 10 K HN 0.331 nan 8.250 nan 0.000 0.470 11 c N 2.093 120.779 118.600 0.145 0.000 2.651 11 c HA 0.278 4.830 4.570 -0.031 0.000 0.410 11 c C 1.293 175.369 174.090 -0.023 0.000 1.372 11 c CA -0.490 55.880 56.329 0.068 0.000 1.707 11 c CB -1.156 41.374 42.510 0.034 0.000 2.501 11 c HN 0.706 nan 8.230 nan 0.000 0.598 12 G N 4.063 112.827 108.800 -0.061 0.000 2.651 12 G HA2 0.454 4.395 3.960 -0.031 0.000 0.260 12 G HA3 0.454 4.395 3.960 -0.031 0.000 0.260 12 G C 0.357 175.199 174.900 -0.097 0.000 1.216 12 G CA 0.480 45.546 45.100 -0.057 0.000 0.913 12 G HN 1.580 nan 8.290 nan 0.000 0.535 13 T N -2.492 112.027 114.554 -0.059 0.000 3.287 13 T HA -0.041 4.290 4.350 -0.031 0.000 0.428 13 T C 0.524 175.209 174.700 -0.025 0.000 0.770 13 T CA 0.302 62.385 62.100 -0.028 0.000 2.165 13 T CB -2.123 66.744 68.868 -0.002 0.000 1.677 13 T HN 1.902 nan 8.240 nan 0.000 0.633 14 A N 2.151 124.960 122.820 -0.018 0.000 2.540 14 A HA 0.474 4.776 4.320 -0.031 0.000 0.239 14 A C 1.027 178.691 177.584 0.133 0.000 1.061 14 A CA 0.030 52.093 52.037 0.044 0.000 0.758 14 A CB 0.184 19.211 19.000 0.045 0.000 0.991 14 A HN 0.776 nan 8.150 nan 0.000 0.502 15 T N 2.317 116.936 114.554 0.109 0.000 2.902 15 T HA 0.316 4.648 4.350 -0.031 0.000 0.301 15 T C 0.210 174.961 174.700 0.085 0.000 1.012 15 T CA 0.017 62.163 62.100 0.077 0.000 1.151 15 T CB 0.195 69.094 68.868 0.051 0.000 0.946 15 T HN 0.421 nan 8.240 nan 0.000 0.542 16 V N 7.474 127.351 119.914 -0.061 0.000 2.364 16 V HA 0.254 4.355 4.120 -0.031 0.000 0.272 16 V C -1.888 174.063 176.094 -0.238 0.000 1.036 16 V CA -1.904 60.204 62.300 -0.320 0.000 0.880 16 V CB 0.585 32.238 31.823 -0.282 0.000 0.991 16 V HN 0.731 nan 8.190 nan 0.000 0.460 17 P HA 0.119 nan 4.420 nan 0.000 0.268 17 P C -0.488 176.724 177.300 -0.146 0.000 1.205 17 P CA -0.213 62.797 63.100 -0.150 0.000 0.771 17 P CB 0.404 32.037 31.700 -0.112 0.000 0.858 18 D N 1.427 121.770 120.400 -0.095 0.000 2.390 18 D HA 0.281 4.903 4.640 -0.031 0.000 0.249 18 D C 0.318 176.578 176.300 -0.066 0.000 1.144 18 D CA 0.284 54.238 54.000 -0.077 0.000 0.880 18 D CB 0.227 40.994 40.800 -0.056 0.000 1.182 18 D HN 0.380 nan 8.370 nan 0.000 0.451 19 G N 2.947 111.712 108.800 -0.058 0.000 3.005 19 G HA2 0.449 4.391 3.960 -0.031 0.000 0.342 19 G HA3 0.449 4.391 3.960 -0.031 0.000 0.342 19 G C -0.456 174.403 174.900 -0.069 0.000 1.101 19 G CA -0.478 44.583 45.100 -0.064 0.000 1.225 19 G HN 0.416 nan 8.290 nan 0.000 0.462 20 V N 1.805 121.648 119.914 -0.117 0.000 2.567 20 V HA 0.315 4.417 4.120 -0.031 0.000 0.289 20 V C 0.800 176.815 176.094 -0.131 0.000 1.049 20 V CA -0.447 61.775 62.300 -0.131 0.000 0.969 20 V CB 1.691 33.360 31.823 -0.257 0.000 0.995 20 V HN 0.633 nan 8.190 nan 0.000 0.471 21 T N 7.038 121.558 114.554 -0.056 0.000 2.817 21 T HA 0.210 4.542 4.350 -0.031 0.000 0.295 21 T C -2.164 172.525 174.700 -0.018 0.000 0.958 21 T CA -0.530 61.556 62.100 -0.023 0.000 1.157 21 T CB 0.521 69.403 68.868 0.023 0.000 0.898 21 T HN 0.513 nan 8.240 nan 0.000 0.536 22 P HA 0.323 nan 4.420 nan 0.000 0.271 22 P C -0.037 177.321 177.300 0.095 0.000 1.244 22 P CA 0.070 63.198 63.100 0.047 0.000 0.793 22 P CB 0.349 32.060 31.700 0.019 0.000 0.984 23 T N -1.134 113.492 114.554 0.120 0.000 3.242 23 T HA -0.073 4.258 4.350 -0.031 0.000 0.371 23 T C -1.038 173.737 174.700 0.125 0.000 0.770 23 T CA -0.827 61.369 62.100 0.159 0.000 1.470 23 T CB -1.914 67.075 68.868 0.202 0.000 1.478 23 T HN 0.542 nan 8.240 nan 0.000 0.461 24 N N 3.143 121.881 118.700 0.063 0.000 2.402 24 N HA 0.242 4.963 4.740 -0.031 0.000 0.252 24 N C 1.358 176.862 175.510 -0.010 0.000 1.118 24 N CA -0.238 52.826 53.050 0.023 0.000 0.945 24 N CB 0.610 39.106 38.487 0.016 0.000 1.147 24 N HN 0.713 nan 8.380 nan 0.000 0.495 25 c N 1.947 120.510 118.600 -0.061 0.000 2.500 25 c HA 0.132 4.683 4.570 -0.031 0.000 0.273 25 c C 1.099 175.130 174.090 -0.097 0.000 1.428 25 c CA -0.470 55.785 56.329 -0.123 0.000 1.766 25 c CB -1.367 41.000 42.510 -0.239 0.000 1.817 25 c HN 0.654 nan 8.230 nan 0.000 0.543 26 c N 3.235 121.788 118.600 -0.078 0.000 2.676 26 c HA 0.280 4.832 4.570 -0.031 0.000 0.416 26 c C -1.258 172.844 174.090 0.021 0.000 1.299 26 c CA -0.638 55.661 56.329 -0.049 0.000 2.048 26 c CB -0.273 42.216 42.510 -0.036 0.000 2.713 26 c HN 0.471 nan 8.230 nan 0.000 0.624 27 P HA 0.379 nan 4.420 nan 0.000 0.280 27 P C -2.764 174.603 177.300 0.111 0.000 1.272 27 P CA -1.471 61.707 63.100 0.130 0.000 0.819 27 P CB -0.385 31.483 31.700 0.280 0.000 1.122 28 P HA 0.044 nan 4.420 nan 0.000 0.265 28 P C -0.551 176.840 177.300 0.151 0.000 1.187 28 P CA 0.234 63.353 63.100 0.031 0.000 0.766 28 P CB 0.168 31.795 31.700 -0.121 0.000 0.820 29 V N 3.169 123.148 119.914 0.108 0.000 2.465 29 V HA 0.450 4.551 4.120 -0.031 0.000 0.279 29 V C 0.574 176.739 176.094 0.118 0.000 1.045 29 V CA 0.199 62.569 62.300 0.116 0.000 0.938 29 V CB 1.270 33.134 31.823 0.069 0.000 0.986 29 V HN 0.605 nan 8.190 nan 0.000 0.467 30 T N 1.972 116.603 114.554 0.129 0.000 2.903 30 T HA 0.406 4.738 4.350 -0.031 0.000 0.299 30 T C 0.780 175.503 174.700 0.037 0.000 1.093 30 T CA 0.243 62.398 62.100 0.091 0.000 1.002 30 T CB 1.891 70.841 68.868 0.135 0.000 1.127 30 T HN 0.853 nan 8.240 nan 0.000 0.488 31 T N 0.043 114.611 114.554 0.023 0.000 3.044 31 T HA 0.212 4.544 4.350 -0.031 0.000 0.250 31 T C 0.571 175.268 174.700 -0.006 0.000 1.081 31 T CA -0.143 61.957 62.100 0.000 0.000 1.040 31 T CB -0.278 68.590 68.868 0.001 0.000 0.962 31 T HN 0.679 nan 8.240 nan 0.000 0.506 32 K N 2.198 122.601 120.400 0.007 0.000 2.292 32 K HA 0.505 4.806 4.320 -0.031 0.000 0.290 32 K C -0.882 175.706 176.600 -0.019 0.000 1.083 32 K CA -0.476 55.812 56.287 0.001 0.000 0.918 32 K CB 0.107 32.618 32.500 0.017 0.000 1.089 32 K HN 0.299 nan 8.250 nan 0.000 0.473 33 I N 4.359 124.907 120.570 -0.036 0.000 2.355 33 I HA 0.234 4.385 4.170 -0.031 0.000 0.288 33 I C -0.484 175.614 176.117 -0.032 0.000 0.999 33 I CA -1.190 60.074 61.300 -0.060 0.000 1.163 33 I CB 1.068 39.021 38.000 -0.079 0.000 1.316 33 I HN 0.501 nan 8.210 nan 0.000 0.454 34 I N 5.293 125.851 120.570 -0.019 0.000 2.499 34 I HA 0.211 4.362 4.170 -0.031 0.000 0.296 34 I C 0.233 176.369 176.117 0.031 0.000 0.992 34 I CA -0.030 61.279 61.300 0.015 0.000 1.297 34 I CB 0.755 38.778 38.000 0.038 0.000 1.410 34 I HN 0.442 nan 8.210 nan 0.000 0.507 35 D N 4.656 125.082 120.400 0.044 0.000 2.255 35 D HA 0.101 4.723 4.640 -0.031 0.000 0.249 35 D C -0.509 175.876 176.300 0.141 0.000 1.078 35 D CA -0.150 53.893 54.000 0.071 0.000 0.896 35 D CB 0.876 41.699 40.800 0.040 0.000 1.194 35 D HN 0.170 nan 8.370 nan 0.000 0.429 36 F N 2.658 122.623 119.950 0.024 0.000 2.495 36 F HA 0.098 4.606 4.527 -0.031 0.000 0.365 36 F C 0.010 175.850 175.800 0.067 0.000 1.090 36 F CA -0.061 57.986 58.000 0.079 0.000 1.235 36 F CB 0.511 39.574 39.000 0.105 0.000 1.119 36 F HN 0.046 nan 8.300 nan 0.000 0.562 37 Q N 6.404 125.917 119.800 -0.478 0.000 2.282 37 Q HA 0.383 4.704 4.340 -0.031 0.000 0.260 37 Q C -0.460 174.979 176.000 -0.936 0.000 0.964 37 Q CA -0.895 54.597 55.803 -0.518 0.000 0.880 37 Q CB 2.187 30.793 28.738 -0.221 0.000 1.286 37 Q HN 0.741 nan 8.270 nan 0.000 0.445 38 L N 4.031 124.866 121.223 -0.646 0.000 2.506 38 L HA 0.091 4.413 4.340 -0.031 0.000 0.281 38 L C -1.559 175.164 176.870 -0.246 0.000 1.228 38 L CA -1.097 53.464 54.840 -0.466 0.000 0.850 38 L CB -0.207 41.719 42.059 -0.221 0.000 1.110 38 L HN 0.342 nan 8.230 nan 0.000 0.496 39 P HA 0.049 nan 4.420 nan 0.000 0.270 39 P C -0.585 176.712 177.300 -0.005 0.000 1.223 39 P CA -0.494 62.621 63.100 0.026 0.000 0.785 39 P CB 0.632 32.422 31.700 0.150 0.000 0.923 40 S N 0.665 116.371 115.700 0.010 0.000 2.600 40 S HA 0.194 4.645 4.470 -0.031 0.000 0.265 40 S C 0.320 174.920 174.600 -0.000 0.000 1.325 40 S CA -0.595 57.604 58.200 -0.003 0.000 1.002 40 S CB -0.190 63.014 63.200 0.006 0.000 0.921 40 S HN 0.432 nan 8.310 nan 0.000 0.554 41 S N 0.834 116.529 115.700 -0.008 0.000 2.585 41 S HA 0.575 5.027 4.470 -0.031 0.000 0.273 41 S C 1.536 176.136 174.600 -0.000 0.000 1.339 41 S CA -0.031 58.164 58.200 -0.007 0.000 1.028 41 S CB 0.353 63.545 63.200 -0.013 0.000 0.906 41 S HN 1.720 nan 8.310 nan 0.000 0.528 42 G N 1.476 110.276 108.800 0.001 0.000 2.498 42 G HA2 -0.339 3.602 3.960 -0.031 0.000 0.229 42 G HA3 -0.339 3.602 3.960 -0.031 0.000 0.229 42 G C 0.397 175.305 174.900 0.012 0.000 1.156 42 G CA 0.167 45.270 45.100 0.005 0.000 0.680 42 G HN 1.508 nan 8.290 nan 0.000 0.512 43 S N 2.803 118.513 115.700 0.018 0.000 2.552 43 S HA 0.489 4.940 4.470 -0.031 0.000 0.289 43 S C -1.847 172.768 174.600 0.025 0.000 1.304 43 S CA -0.055 58.161 58.200 0.028 0.000 1.063 43 S CB 1.188 64.413 63.200 0.042 0.000 0.848 43 S HN 0.465 nan 8.310 nan 0.000 0.499 44 P HA 0.219 nan 4.420 nan 0.000 0.272 44 P C -0.342 176.971 177.300 0.020 0.000 1.223 44 P CA -0.413 62.699 63.100 0.019 0.000 0.784 44 P CB 0.351 32.063 31.700 0.020 0.000 0.923 45 M N 2.152 121.757 119.600 0.010 0.000 2.238 45 M HA 0.212 4.673 4.480 -0.031 0.000 0.347 45 M C 0.650 176.953 176.300 0.004 0.000 1.173 45 M CA 0.565 55.868 55.300 0.006 0.000 1.147 45 M CB 0.402 32.995 32.600 -0.012 0.000 1.547 45 M HN 0.173 nan 8.290 nan 0.000 0.455 46 R N 0.612 121.119 120.500 0.012 0.000 2.664 46 R HA 0.573 4.895 4.340 -0.031 0.000 0.286 46 R C -0.969 175.310 176.300 -0.036 0.000 0.967 46 R CA -0.445 55.644 56.100 -0.019 0.000 0.933 46 R CB 1.889 32.167 30.300 -0.036 0.000 1.146 46 R HN 0.535 nan 8.270 nan 0.000 0.468 47 T N 2.566 117.077 114.554 -0.071 0.000 2.786 47 T HA 0.387 4.719 4.350 -0.031 0.000 0.283 47 T C -0.392 174.229 174.700 -0.133 0.000 0.992 47 T CA -0.829 61.220 62.100 -0.084 0.000 0.954 47 T CB 0.892 69.728 68.868 -0.054 0.000 0.934 47 T HN 0.263 nan 8.240 nan 0.000 0.440 48 R N 4.360 124.766 120.500 -0.157 0.000 2.296 48 R HA 0.248 4.570 4.340 -0.031 0.000 0.323 48 R C -2.341 173.991 176.300 0.053 0.000 1.067 48 R CA -1.537 54.498 56.100 -0.108 0.000 0.946 48 R CB 0.322 30.541 30.300 -0.135 0.000 0.991 48 R HN 0.398 nan 8.270 nan 0.000 0.448 49 P HA 0.081 nan 4.420 nan 0.000 0.277 49 P C -0.745 176.217 177.300 -0.562 0.000 1.240 49 P CA -0.429 62.478 63.100 -0.321 0.000 0.798 49 P CB 0.964 32.309 31.700 -0.591 0.000 0.979 50 A N 2.219 124.574 122.820 -0.775 0.000 2.488 50 A HA 0.371 4.673 4.320 -0.031 0.000 0.249 50 A C 1.686 178.906 177.584 -0.607 0.000 1.083 50 A CA 0.239 51.619 52.037 -1.096 0.000 0.768 50 A CB -0.449 18.084 19.000 -0.778 0.000 1.017 50 A HN 0.595 nan 8.150 nan 0.000 0.496 51 A N 1.914 124.530 122.820 -0.341 0.000 2.019 51 A HA -0.128 4.173 4.320 -0.031 0.000 0.219 51 A C 1.587 179.147 177.584 -0.040 0.000 1.164 51 A CA 1.978 53.966 52.037 -0.081 0.000 0.644 51 A CB -0.996 18.110 19.000 0.177 0.000 0.805 51 A HN 1.199 nan 8.150 nan 0.000 0.449 52 H N -2.289 116.753 119.070 -0.046 0.000 2.547 52 H HA 0.408 4.946 4.556 -0.031 0.000 0.266 52 H C 0.916 176.220 175.328 -0.040 0.000 0.988 52 H CA 0.707 56.750 56.048 -0.009 0.000 1.147 52 H CB -0.222 29.574 29.762 0.058 0.000 1.365 52 H HN 0.364 nan 8.280 nan 0.000 0.589 53 L N 1.390 122.370 121.223 -0.405 0.000 2.959 53 L HA 0.250 4.571 4.340 -0.031 0.000 0.259 53 L C -0.015 176.728 176.870 -0.212 0.000 1.185 53 L CA -0.638 54.028 54.840 -0.291 0.000 0.998 53 L CB 0.902 42.744 42.059 -0.363 0.000 1.337 53 L HN 0.199 nan 8.230 nan 0.000 0.555 54 V N -1.842 117.955 119.914 -0.194 0.000 2.775 54 V HA 0.427 4.528 4.120 -0.031 0.000 0.299 54 V C 0.845 176.912 176.094 -0.045 0.000 1.062 54 V CA -0.712 61.479 62.300 -0.183 0.000 1.063 54 V CB 1.111 32.819 31.823 -0.191 0.000 0.994 54 V HN 0.328 nan 8.190 nan 0.000 0.483 55 S N 2.862 118.563 115.700 0.001 0.000 2.624 55 S HA 0.252 4.703 4.470 -0.031 0.000 0.263 55 S C 0.964 175.624 174.600 0.100 0.000 1.287 55 S CA 0.145 58.374 58.200 0.048 0.000 0.990 55 S CB 0.982 64.213 63.200 0.052 0.000 0.950 55 S HN 0.959 nan 8.310 nan 0.000 0.561 56 K N 0.694 121.133 120.400 0.064 0.000 2.032 56 K HA -0.186 4.115 4.320 -0.031 0.000 0.209 56 K C 2.047 178.689 176.600 0.070 0.000 1.048 56 K CA 1.856 58.177 56.287 0.057 0.000 0.927 56 K CB -0.379 32.139 32.500 0.030 0.000 0.712 56 K HN 0.813 nan 8.250 nan 0.000 0.441 57 E N -0.646 119.599 120.200 0.075 0.000 2.038 57 E HA -0.250 4.082 4.350 -0.031 0.000 0.195 57 E C 1.935 178.597 176.600 0.104 0.000 1.000 57 E CA 1.743 58.187 56.400 0.073 0.000 0.803 57 E CB -0.244 29.499 29.700 0.071 0.000 0.750 57 E HN 0.382 nan 8.360 nan 0.000 0.448 58 Y N 0.905 121.231 120.300 0.043 0.000 2.145 58 Y HA -0.257 4.275 4.550 -0.030 0.000 0.286 58 Y C 2.178 178.153 175.900 0.125 0.000 1.145 58 Y CA 1.458 59.603 58.100 0.074 0.000 1.148 58 Y CB -0.308 38.166 38.460 0.022 0.000 0.981 58 Y HN 0.075 nan 8.280 nan 0.000 0.507 59 L N 0.912 122.267 121.223 0.221 0.000 2.042 59 L HA -0.161 4.161 4.340 -0.031 0.000 0.210 59 L C 2.462 179.341 176.870 0.015 0.000 1.076 59 L CA 2.195 57.123 54.840 0.146 0.000 0.749 59 L CB -1.383 40.754 42.059 0.129 0.000 0.893 59 L HN 0.319 nan 8.230 nan 0.000 0.432 60 A N 0.134 122.955 122.820 0.001 0.000 1.940 60 A HA -0.268 4.034 4.320 -0.031 0.000 0.219 60 A C 2.286 179.831 177.584 -0.066 0.000 1.176 60 A CA 2.166 54.186 52.037 -0.029 0.000 0.631 60 A CB -0.644 18.347 19.000 -0.015 0.000 0.814 60 A HN 0.698 nan 8.150 nan 0.000 0.446 61 K N -2.546 117.801 120.400 -0.088 0.000 2.116 61 K HA -0.129 4.172 4.320 -0.031 0.000 0.203 61 K C 2.048 178.546 176.600 -0.170 0.000 1.052 61 K CA 1.332 57.538 56.287 -0.134 0.000 0.952 61 K CB -0.518 31.920 32.500 -0.103 0.000 0.729 61 K HN 0.306 nan 8.250 nan 0.000 0.446 62 Y N 2.771 122.884 120.300 -0.311 0.000 2.114 62 Y HA -0.119 4.411 4.550 -0.032 0.000 0.284 62 Y C 1.830 177.641 175.900 -0.147 0.000 1.143 62 Y CA 1.363 59.347 58.100 -0.193 0.000 1.135 62 Y CB -0.286 38.084 38.460 -0.150 0.000 0.980 62 Y HN -0.011 nan 8.280 nan 0.000 0.499 63 K N -0.066 120.242 120.400 -0.153 0.000 2.063 63 K HA -0.259 4.043 4.320 -0.031 0.000 0.208 63 K C 2.172 178.670 176.600 -0.170 0.000 1.048 63 K CA 2.011 58.170 56.287 -0.213 0.000 0.928 63 K CB -0.202 32.214 32.500 -0.139 0.000 0.713 63 K HN 0.142 nan 8.250 nan 0.000 0.442 64 K N 1.083 121.400 120.400 -0.140 0.000 2.025 64 K HA -0.097 4.204 4.320 -0.031 0.000 0.207 64 K C 1.949 178.460 176.600 -0.149 0.000 1.049 64 K CA 1.424 57.633 56.287 -0.129 0.000 0.933 64 K CB -0.262 32.169 32.500 -0.114 0.000 0.714 64 K HN 0.108 nan 8.250 nan 0.000 0.438 65 A N 1.339 124.038 122.820 -0.201 0.000 1.883 65 A HA -0.150 4.151 4.320 -0.031 0.000 0.217 65 A C 2.130 179.638 177.584 -0.127 0.000 1.186 65 A CA 1.773 53.678 52.037 -0.221 0.000 0.624 65 A CB -0.718 18.027 19.000 -0.425 0.000 0.822 65 A HN 0.356 nan 8.150 nan 0.000 0.444 66 I N -0.008 120.491 120.570 -0.118 0.000 2.208 66 I HA -0.230 3.921 4.170 -0.031 0.000 0.245 66 I C 2.495 178.533 176.117 -0.132 0.000 1.097 66 I CA 1.832 63.072 61.300 -0.098 0.000 1.363 66 I CB -1.390 36.502 38.000 -0.180 0.000 1.051 66 I HN 0.565 nan 8.210 nan 0.000 0.413 67 E N 0.817 120.933 120.200 -0.140 0.000 2.038 67 E HA -0.242 4.090 4.350 -0.031 0.000 0.195 67 E C 2.263 178.814 176.600 -0.082 0.000 1.000 67 E CA 1.262 57.592 56.400 -0.118 0.000 0.803 67 E CB 0.058 29.696 29.700 -0.103 0.000 0.750 67 E HN 0.192 nan 8.360 nan 0.000 0.448 68 L N 1.233 122.412 121.223 -0.074 0.000 2.127 68 L HA -0.182 4.140 4.340 -0.031 0.000 0.211 68 L C 2.468 179.325 176.870 -0.022 0.000 1.089 68 L CA 1.622 56.431 54.840 -0.051 0.000 0.757 68 L CB -0.960 41.061 42.059 -0.063 0.000 0.899 68 L HN 0.267 nan 8.230 nan 0.000 0.434 69 Q N -0.852 118.944 119.800 -0.006 0.000 2.331 69 Q HA -0.138 4.183 4.340 -0.031 0.000 0.203 69 Q C 1.884 177.946 176.000 0.103 0.000 0.944 69 Q CA 0.770 56.608 55.803 0.059 0.000 0.892 69 Q CB 0.271 29.077 28.738 0.113 0.000 0.983 69 Q HN 0.431 nan 8.270 nan 0.000 0.482 70 K N -0.623 119.796 120.400 0.033 0.000 2.305 70 K HA 0.072 4.373 4.320 -0.031 0.000 0.199 70 K C 1.445 178.055 176.600 0.017 0.000 1.047 70 K CA 0.684 56.980 56.287 0.016 0.000 0.976 70 K CB 0.316 32.721 32.500 -0.159 0.000 0.765 70 K HN 0.069 nan 8.250 nan 0.000 0.474 71 A N 0.991 123.811 122.820 -0.000 0.000 2.251 71 A HA 0.153 4.455 4.320 -0.031 0.000 0.209 71 A C 0.620 178.212 177.584 0.013 0.000 1.187 71 A CA -0.110 51.927 52.037 0.001 0.000 0.823 71 A CB -0.185 18.806 19.000 -0.015 0.000 0.846 71 A HN 0.091 nan 8.150 nan 0.000 0.486 72 L N 1.408 122.648 121.223 0.028 0.000 2.473 72 L HA 0.186 4.507 4.340 -0.031 0.000 0.268 72 L C -1.690 175.195 176.870 0.026 0.000 1.215 72 L CA -1.580 53.276 54.840 0.025 0.000 0.823 72 L CB 0.301 42.380 42.059 0.033 0.000 1.099 72 L HN 0.184 nan 8.230 nan 0.000 0.483 73 P HA 0.039 nan 4.420 nan 0.000 0.274 73 P C -0.127 177.183 177.300 0.016 0.000 1.231 73 P CA -0.471 62.637 63.100 0.014 0.000 0.790 73 P CB 0.485 32.188 31.700 0.005 0.000 0.951 74 D N 1.937 122.348 120.400 0.019 0.000 2.339 74 D HA -0.287 4.334 4.640 -0.031 0.000 0.189 74 D C 0.815 177.118 176.300 0.005 0.000 1.022 74 D CA 1.934 55.945 54.000 0.019 0.000 0.884 74 D CB -0.759 40.051 40.800 0.017 0.000 0.916 74 D HN 0.573 nan 8.370 nan 0.000 0.453 75 D N 0.370 120.765 120.400 -0.008 0.000 2.340 75 D HA -0.068 4.554 4.640 -0.031 0.000 0.220 75 D C 0.276 176.540 176.300 -0.060 0.000 1.039 75 D CA -0.137 53.845 54.000 -0.030 0.000 0.866 75 D CB -0.233 40.552 40.800 -0.025 0.000 0.913 75 D HN 0.012 nan 8.370 nan 0.000 0.523 76 D N 2.292 122.666 120.400 -0.043 0.000 2.343 76 D HA 0.048 4.669 4.640 -0.031 0.000 0.255 76 D C -1.383 174.865 176.300 -0.087 0.000 1.187 76 D CA -1.848 52.115 54.000 -0.062 0.000 0.875 76 D CB 1.994 42.781 40.800 -0.022 0.000 1.136 76 D HN -0.010 nan 8.370 nan 0.000 0.469 77 P HA -0.019 nan 4.420 nan 0.000 0.237 77 P C 0.786 178.065 177.300 -0.033 0.000 1.178 77 P CA 0.455 63.425 63.100 -0.216 0.000 0.766 77 P CB 0.385 31.647 31.700 -0.730 0.000 0.876 78 R N 0.267 120.764 120.500 -0.006 0.000 2.275 78 R HA 0.065 4.387 4.340 -0.031 0.000 0.199 78 R C 1.441 177.777 176.300 0.061 0.000 0.989 78 R CA 0.195 56.327 56.100 0.053 0.000 1.016 78 R CB -0.312 30.015 30.300 0.044 0.000 0.918 78 R HN 0.275 nan 8.270 nan 0.000 0.473 79 S N -0.470 115.264 115.700 0.056 0.000 2.596 79 S HA -0.020 4.431 4.470 -0.031 0.000 0.260 79 S C 0.873 175.557 174.600 0.141 0.000 1.336 79 S CA -0.688 57.568 58.200 0.094 0.000 0.993 79 S CB 0.579 63.826 63.200 0.078 0.000 0.923 79 S HN 0.186 nan 8.310 nan 0.000 0.567 80 F N 1.615 121.592 119.950 0.045 0.000 2.134 80 F HA 0.006 4.512 4.527 -0.035 0.000 0.299 80 F C 2.259 178.123 175.800 0.106 0.000 1.097 80 F CA 1.746 59.789 58.000 0.071 0.000 1.264 80 F CB -0.341 38.696 39.000 0.062 0.000 1.001 80 F HN 0.662 nan 8.300 nan 0.000 0.479 81 K N -0.467 120.066 120.400 0.221 0.000 2.057 81 K HA -0.166 4.135 4.320 -0.031 0.000 0.206 81 K C 2.121 178.759 176.600 0.064 0.000 1.050 81 K CA 1.335 57.704 56.287 0.136 0.000 0.935 81 K CB -0.243 32.341 32.500 0.140 0.000 0.715 81 K HN 0.282 nan 8.250 nan 0.000 0.439 82 Q N 0.526 120.367 119.800 0.068 0.000 2.119 82 Q HA -0.131 4.191 4.340 -0.031 0.000 0.201 82 Q C 2.120 178.182 176.000 0.103 0.000 0.972 82 Q CA 1.177 57.019 55.803 0.066 0.000 0.847 82 Q CB 0.021 28.787 28.738 0.047 0.000 0.903 82 Q HN 0.353 nan 8.270 nan 0.000 0.433 83 Q N -0.037 119.821 119.800 0.097 0.000 2.124 83 Q HA -0.042 4.279 4.340 -0.031 0.000 0.202 83 Q C 1.933 178.085 176.000 0.253 0.000 0.977 83 Q CA 1.331 57.255 55.803 0.201 0.000 0.850 83 Q CB -0.259 28.533 28.738 0.091 0.000 0.901 83 Q HN 0.350 nan 8.270 nan 0.000 0.429 84 A N 1.266 124.113 122.820 0.045 0.000 2.014 84 A HA -0.133 4.169 4.320 -0.031 0.000 0.218 84 A C 1.718 179.347 177.584 0.076 0.000 1.163 84 A CA 1.095 53.151 52.037 0.030 0.000 0.652 84 A CB -0.248 18.693 19.000 -0.097 0.000 0.808 84 A HN 0.270 nan 8.150 nan 0.000 0.449 85 N N 0.107 118.839 118.700 0.052 0.000 2.459 85 N HA -0.062 4.659 4.740 -0.031 0.000 0.181 85 N C 1.517 177.041 175.510 0.023 0.000 1.046 85 N CA 1.116 54.163 53.050 -0.005 0.000 0.904 85 N CB -0.285 38.191 38.487 -0.019 0.000 0.964 85 N HN 0.274 nan 8.380 nan 0.000 0.444 86 V N 0.794 120.778 119.914 0.116 0.000 2.343 86 V HA -0.224 3.877 4.120 -0.031 0.000 0.247 86 V C 2.281 178.433 176.094 0.097 0.000 1.051 86 V CA 1.468 63.848 62.300 0.132 0.000 1.036 86 V CB -0.644 31.257 31.823 0.130 0.000 0.654 86 V HN 0.485 nan 8.190 nan 0.000 0.451 87 H N -0.822 118.199 119.070 -0.082 0.000 2.321 87 H HA -0.243 4.293 4.556 -0.033 0.000 0.300 87 H C 2.523 177.854 175.328 0.005 0.000 1.087 87 H CA 2.251 58.285 56.048 -0.024 0.000 1.319 87 H CB -0.080 29.700 29.762 0.031 0.000 1.379 87 H HN 0.534 nan 8.280 nan 0.000 0.501 88 c N 0.558 119.112 118.600 -0.078 0.000 2.413 88 c HA -0.132 4.420 4.570 -0.031 0.000 0.276 88 c C 2.967 176.923 174.090 -0.222 0.000 1.248 88 c CA 1.822 58.026 56.329 -0.208 0.000 1.742 88 c CB -1.261 41.019 42.510 -0.383 0.000 2.017 88 c HN 0.596 nan 8.230 nan 0.000 0.481 89 T N -0.903 113.519 114.554 -0.221 0.000 2.674 89 T HA -0.138 4.193 4.350 -0.031 0.000 0.265 89 T C 1.332 175.825 174.700 -0.346 0.000 1.039 89 T CA 2.092 63.974 62.100 -0.363 0.000 1.150 89 T CB -0.416 68.246 68.868 -0.344 0.000 0.864 89 T HN 0.727 nan 8.240 nan 0.000 0.427 90 Y N -0.427 119.723 120.300 -0.249 0.000 2.544 90 Y HA 0.094 4.624 4.550 -0.033 0.000 0.286 90 Y C 2.407 178.112 175.900 -0.324 0.000 1.141 90 Y CA 0.059 57.971 58.100 -0.313 0.000 1.299 90 Y CB 0.009 38.045 38.460 -0.708 0.000 1.030 90 Y HN 0.319 nan 8.280 nan 0.000 0.543 91 C N -1.601 117.610 119.300 -0.149 0.000 2.935 91 C HA 0.125 4.567 4.460 -0.031 0.000 0.308 91 C C 1.682 176.683 174.990 0.018 0.000 1.263 91 C CA 0.002 58.947 59.018 -0.121 0.000 1.738 91 C CB 0.126 27.575 27.740 -0.485 0.000 2.237 91 C HN 0.359 nan 8.230 nan 0.000 0.600 92 Q N 0.290 120.092 119.800 0.003 0.000 2.179 92 Q HA 0.242 4.563 4.340 -0.031 0.000 0.213 92 Q C 1.155 177.165 176.000 0.016 0.000 0.833 92 Q CA 0.675 56.523 55.803 0.075 0.000 0.990 92 Q CB 0.811 29.643 28.738 0.157 0.000 1.132 92 Q HN 0.693 nan 8.270 nan 0.000 0.493 93 G N 0.774 109.549 108.800 -0.041 0.000 2.130 93 G HA2 -0.287 3.654 3.960 -0.031 0.000 0.216 93 G HA3 -0.287 3.654 3.960 -0.031 0.000 0.216 93 G C 0.800 175.633 174.900 -0.111 0.000 0.999 93 G CA 0.272 45.345 45.100 -0.044 0.000 0.686 93 G HN 0.408 nan 8.290 nan 0.000 0.515 94 A N -1.155 121.507 122.820 -0.263 0.000 2.168 94 A HA 0.521 4.822 4.320 -0.031 0.000 0.215 94 A C 0.635 177.970 177.584 -0.415 0.000 1.152 94 A CA 1.014 52.813 52.037 -0.396 0.000 0.716 94 A CB -0.050 18.586 19.000 -0.607 0.000 0.794 94 A HN 0.742 nan 8.150 nan 0.000 0.465 95 Y N 0.284 120.506 120.300 -0.129 0.000 2.409 95 Y HA 0.451 4.978 4.550 -0.039 0.000 0.343 95 Y C -0.504 175.359 175.900 -0.062 0.000 0.973 95 Y CA -2.268 55.755 58.100 -0.128 0.000 1.064 95 Y CB 1.159 39.482 38.460 -0.229 0.000 1.207 95 Y HN 0.099 nan 8.280 nan 0.000 0.452 96 D N 1.856 122.340 120.400 0.140 0.000 2.253 96 D HA 0.181 4.802 4.640 -0.031 0.000 0.249 96 D C -0.466 175.890 176.300 0.093 0.000 1.049 96 D CA -0.557 53.504 54.000 0.101 0.000 0.929 96 D CB 1.149 41.999 40.800 0.083 0.000 1.176 96 D HN 0.539 nan 8.370 nan 0.000 0.437 97 Q N 0.438 120.300 119.800 0.103 0.000 2.349 97 Q HA 0.028 4.350 4.340 -0.031 0.000 0.287 97 Q C 1.281 177.355 176.000 0.124 0.000 1.044 97 Q CA -0.314 55.552 55.803 0.105 0.000 0.918 97 Q CB 1.149 29.948 28.738 0.102 0.000 1.242 97 Q HN 0.248 nan 8.270 nan 0.000 0.405 98 V N 3.019 122.974 119.914 0.069 0.000 2.469 98 V HA -0.261 3.840 4.120 -0.031 0.000 0.251 98 V C 1.790 177.892 176.094 0.012 0.000 1.064 98 V CA 2.370 64.683 62.300 0.022 0.000 1.066 98 V CB -0.798 31.013 31.823 -0.020 0.000 0.667 98 V HN 1.068 nan 8.190 nan 0.000 0.461 99 G N -1.795 107.053 108.800 0.079 0.000 2.394 99 G HA2 -0.105 3.836 3.960 -0.031 0.000 0.214 99 G HA3 -0.105 3.836 3.960 -0.031 0.000 0.214 99 G C 0.410 175.097 174.900 -0.354 0.000 1.176 99 G CA 0.323 45.250 45.100 -0.288 0.000 0.786 99 G HN 0.527 nan 8.290 nan 0.000 0.533 100 Y N -0.724 119.568 120.300 -0.012 0.000 2.487 100 Y HA 0.456 4.987 4.550 -0.032 0.000 0.337 100 Y C 1.603 177.504 175.900 0.002 0.000 1.076 100 Y CA -0.807 57.290 58.100 -0.005 0.000 1.115 100 Y CB 1.983 40.441 38.460 -0.003 0.000 1.235 100 Y HN -0.110 nan 8.280 nan 0.000 0.468 101 T N -0.422 114.213 114.554 0.136 0.000 2.684 101 T HA -0.089 4.243 4.350 -0.031 0.000 0.253 101 T C 0.301 175.045 174.700 0.074 0.000 1.057 101 T CA 1.268 63.412 62.100 0.074 0.000 1.162 101 T CB -0.161 68.732 68.868 0.041 0.000 0.868 101 T HN 0.556 nan 8.240 nan 0.000 0.409 102 D N 1.289 121.732 120.400 0.072 0.000 2.722 102 D HA 0.272 4.894 4.640 -0.031 0.000 0.239 102 D C -0.594 175.742 176.300 0.060 0.000 1.249 102 D CA -0.004 54.029 54.000 0.055 0.000 0.830 102 D CB -0.136 40.688 40.800 0.039 0.000 1.025 102 D HN 0.259 nan 8.370 nan 0.000 0.486 103 L N 1.548 122.819 121.223 0.080 0.000 2.272 103 L HA 0.204 4.525 4.340 -0.031 0.000 0.284 103 L C 0.555 177.470 176.870 0.075 0.000 1.045 103 L CA -0.415 54.465 54.840 0.067 0.000 0.842 103 L CB 1.094 43.189 42.059 0.059 0.000 1.224 103 L HN -0.013 nan 8.230 nan 0.000 0.430 104 E N 4.304 124.546 120.200 0.070 0.000 2.452 104 E HA -0.012 4.320 4.350 -0.031 0.000 0.261 104 E C -0.914 175.760 176.600 0.123 0.000 0.987 104 E CA -0.191 56.256 56.400 0.079 0.000 0.926 104 E CB 0.922 30.659 29.700 0.061 0.000 0.934 104 E HN 0.505 nan 8.360 nan 0.000 0.452 105 L N 4.430 125.731 121.223 0.131 0.000 2.265 105 L HA 0.203 4.524 4.340 -0.031 0.000 0.288 105 L C -0.814 176.155 176.870 0.166 0.000 1.058 105 L CA -0.236 54.717 54.840 0.189 0.000 0.809 105 L CB 1.051 43.206 42.059 0.160 0.000 1.179 105 L HN 0.653 nan 8.230 nan 0.000 0.429 106 Q N 3.557 123.478 119.800 0.202 0.000 2.269 106 Q HA 0.221 4.542 4.340 -0.031 0.000 0.263 106 Q C -0.759 175.234 176.000 -0.012 0.000 0.983 106 Q CA -0.406 55.434 55.803 0.062 0.000 0.777 106 Q CB 2.117 30.861 28.738 0.010 0.000 1.273 106 Q HN 0.472 nan 8.270 nan 0.000 0.440 107 V N 3.157 123.012 119.914 -0.099 0.000 3.174 107 V HA 0.104 4.205 4.120 -0.031 0.000 0.254 107 V C -0.050 175.921 176.094 -0.206 0.000 1.120 107 V CA 0.815 63.000 62.300 -0.193 0.000 1.114 107 V CB -0.430 31.001 31.823 -0.654 0.000 0.756 107 V HN 0.776 nan 8.190 nan 0.000 0.467 108 H N -0.577 118.464 119.070 -0.049 0.000 2.505 108 H HA 0.639 5.176 4.556 -0.032 0.000 0.355 108 H C 0.892 176.175 175.328 -0.074 0.000 1.179 108 H CA 0.125 56.184 56.048 0.019 0.000 1.343 108 H CB 0.656 30.382 29.762 -0.059 0.000 1.501 108 H HN 0.176 nan 8.280 nan 0.000 0.569 109 A N 0.863 123.676 122.820 -0.013 0.000 2.800 109 A HA -0.087 4.214 4.320 -0.031 0.000 0.292 109 A C 0.360 177.886 177.584 -0.096 0.000 1.474 109 A CA 0.800 52.774 52.037 -0.106 0.000 0.744 109 A CB -2.167 16.778 19.000 -0.092 0.000 1.044 109 A HN 1.197 nan 8.150 nan 0.000 0.489 110 S N -2.332 113.360 115.700 -0.013 0.000 2.636 110 S HA 0.590 5.041 4.470 -0.031 0.000 0.266 110 S C 0.231 175.001 174.600 0.283 0.000 1.147 110 S CA 0.186 58.418 58.200 0.053 0.000 0.815 110 S CB -0.055 63.108 63.200 -0.062 0.000 1.119 110 S HN 1.654 nan 8.310 nan 0.000 0.470 111 W N 0.591 121.956 121.300 0.109 0.000 2.825 111 W HA 0.338 4.979 4.660 -0.032 0.000 0.243 111 W C 0.579 177.347 176.519 0.415 0.000 1.293 111 W CA 0.020 57.442 57.345 0.129 0.000 1.403 111 W CB -1.507 27.793 29.460 -0.267 0.000 1.134 111 W HN 0.418 nan 8.180 nan 0.000 0.666 112 L N 0.166 121.860 121.223 0.784 0.000 2.554 112 L HA 0.068 4.390 4.340 -0.031 0.000 0.226 112 L C 2.171 179.302 176.870 0.434 0.000 1.137 112 L CA 0.446 55.645 54.840 0.600 0.000 0.863 112 L CB -1.595 40.842 42.059 0.630 0.000 0.985 112 L HN -0.024 nan 8.230 nan 0.000 0.451 113 F N 0.117 120.181 119.950 0.191 0.000 2.069 113 F HA -0.272 4.237 4.527 -0.030 0.000 0.298 113 F C 2.083 178.013 175.800 0.217 0.000 1.113 113 F CA 1.857 59.928 58.000 0.118 0.000 1.214 113 F CB -0.202 38.796 39.000 -0.003 0.000 0.978 113 F HN 0.003 nan 8.300 nan 0.000 0.474 114 L N 0.119 121.328 121.223 -0.023 0.000 2.027 114 L HA -0.115 4.206 4.340 -0.031 0.000 0.206 114 L C -0.395 176.466 176.870 -0.014 0.000 1.074 114 L CA 1.239 55.914 54.840 -0.275 0.000 0.745 114 L CB -2.273 39.328 42.059 -0.763 0.000 0.898 114 L HN 0.160 nan 8.230 nan 0.000 0.433 115 P HA -0.177 nan 4.420 nan 0.000 0.217 115 P C 1.560 179.019 177.300 0.265 0.000 1.151 115 P CA 0.965 64.252 63.100 0.313 0.000 0.828 115 P CB -0.098 31.812 31.700 0.351 0.000 0.788 116 F N 0.990 120.922 119.950 -0.031 0.000 2.104 116 F HA -0.349 4.157 4.527 -0.035 0.000 0.289 116 F C 2.195 177.787 175.800 -0.346 0.000 1.115 116 F CA 2.280 59.962 58.000 -0.530 0.000 1.273 116 F CB -1.244 37.235 39.000 -0.868 0.000 0.933 116 F HN 0.052 nan 8.300 nan 0.000 0.517 117 H N -1.470 117.441 119.070 -0.264 0.000 2.462 117 H HA -0.007 4.531 4.556 -0.030 0.000 0.292 117 H C 2.261 177.494 175.328 -0.158 0.000 1.049 117 H CA 1.314 57.204 56.048 -0.264 0.000 1.334 117 H CB -0.234 29.288 29.762 -0.401 0.000 1.404 117 H HN 0.269 nan 8.280 nan 0.000 0.544 118 R N -0.240 120.263 120.500 0.005 0.000 2.066 118 R HA -0.170 4.151 4.340 -0.031 0.000 0.232 118 R C 1.257 177.476 176.300 -0.136 0.000 1.131 118 R CA 1.426 57.540 56.100 0.023 0.000 0.955 118 R CB -0.268 30.093 30.300 0.102 0.000 0.851 118 R HN 0.270 nan 8.270 nan 0.000 0.432 119 Y N -0.652 119.513 120.300 -0.225 0.000 2.242 119 Y HA -0.214 4.319 4.550 -0.029 0.000 0.291 119 Y C 2.113 177.600 175.900 -0.688 0.000 1.137 119 Y CA 1.255 59.071 58.100 -0.473 0.000 1.181 119 Y CB -0.644 37.560 38.460 -0.427 0.000 0.989 119 Y HN 0.189 nan 8.280 nan 0.000 0.527 120 Y N 0.237 120.086 120.300 -0.751 0.000 2.114 120 Y HA -0.225 4.304 4.550 -0.034 0.000 0.284 120 Y C 2.048 177.870 175.900 -0.129 0.000 1.143 120 Y CA 1.342 59.086 58.100 -0.593 0.000 1.135 120 Y CB -0.747 37.370 38.460 -0.571 0.000 0.980 120 Y HN 0.009 nan 8.280 nan 0.000 0.499 121 L N -1.381 119.805 121.223 -0.061 0.000 2.109 121 L HA -0.234 4.087 4.340 -0.031 0.000 0.207 121 L C 2.220 179.011 176.870 -0.131 0.000 1.086 121 L CA 1.583 56.402 54.840 -0.035 0.000 0.760 121 L CB -1.319 40.762 42.059 0.036 0.000 0.910 121 L HN 0.261 nan 8.230 nan 0.000 0.437 122 Y N 1.104 121.235 120.300 -0.282 0.000 1.949 122 Y HA -0.429 4.102 4.550 -0.032 0.000 0.232 122 Y C 2.413 178.081 175.900 -0.386 0.000 1.205 122 Y CA 2.714 60.570 58.100 -0.407 0.000 1.037 122 Y CB -0.763 37.387 38.460 -0.517 0.000 0.849 122 Y HN -0.000 nan 8.280 nan 0.000 0.517 123 F N -0.370 119.509 119.950 -0.118 0.000 2.293 123 F HA -0.118 4.395 4.527 -0.024 0.000 0.297 123 F C 2.505 178.239 175.800 -0.111 0.000 1.089 123 F CA 1.447 59.385 58.000 -0.103 0.000 1.377 123 F CB -0.872 38.116 39.000 -0.020 0.000 1.051 123 F HN 0.247 nan 8.300 nan 0.000 0.511 124 N N 0.804 119.514 118.700 0.016 0.000 2.120 124 N HA -0.229 4.492 4.740 -0.031 0.000 0.188 124 N C 1.978 177.423 175.510 -0.109 0.000 1.024 124 N CA 1.427 54.420 53.050 -0.095 0.000 0.852 124 N CB -0.102 38.191 38.487 -0.323 0.000 1.003 124 N HN 0.456 nan 8.380 nan 0.000 0.424 125 E N 0.474 120.588 120.200 -0.144 0.000 2.047 125 E HA -0.173 4.159 4.350 -0.031 0.000 0.191 125 E C 1.801 178.374 176.600 -0.045 0.000 0.987 125 E CA 0.502 56.856 56.400 -0.076 0.000 0.799 125 E CB 0.086 29.656 29.700 -0.216 0.000 0.752 125 E HN 0.213 nan 8.360 nan 0.000 0.449 126 R N 0.453 120.839 120.500 -0.191 0.000 2.259 126 R HA -0.262 4.060 4.340 -0.031 0.000 0.247 126 R C 2.401 178.701 176.300 0.000 0.000 1.114 126 R CA 2.053 58.095 56.100 -0.097 0.000 0.926 126 R CB -1.561 28.658 30.300 -0.135 0.000 0.937 126 R HN 0.391 nan 8.270 nan 0.000 0.434 127 I N 0.812 121.395 120.570 0.021 0.000 2.163 127 I HA -0.288 3.864 4.170 -0.031 0.000 0.243 127 I C 2.580 178.689 176.117 -0.015 0.000 1.085 127 I CA 1.344 62.661 61.300 0.029 0.000 1.347 127 I CB -0.290 37.737 38.000 0.044 0.000 1.044 127 I HN 0.091 nan 8.210 nan 0.000 0.408 128 L N 0.150 121.353 121.223 -0.034 0.000 2.056 128 L HA -0.183 4.138 4.340 -0.031 0.000 0.207 128 L C 2.834 179.553 176.870 -0.251 0.000 1.078 128 L CA 1.234 55.988 54.840 -0.144 0.000 0.749 128 L CB -0.773 41.216 42.059 -0.117 0.000 0.901 128 L HN 0.251 nan 8.230 nan 0.000 0.433 129 A N 0.133 122.911 122.820 -0.070 0.000 1.902 129 A HA -0.261 4.040 4.320 -0.031 0.000 0.217 129 A C 2.399 179.959 177.584 -0.040 0.000 1.181 129 A CA 1.969 54.002 52.037 -0.008 0.000 0.623 129 A CB -0.440 18.640 19.000 0.133 0.000 0.818 129 A HN 0.310 nan 8.150 nan 0.000 0.443 130 K N -0.299 120.088 120.400 -0.021 0.000 2.026 130 K HA -0.084 4.218 4.320 -0.031 0.000 0.208 130 K C 1.880 178.459 176.600 -0.035 0.000 1.048 130 K CA 1.439 57.720 56.287 -0.011 0.000 0.929 130 K CB -0.338 32.171 32.500 0.015 0.000 0.713 130 K HN 0.495 nan 8.250 nan 0.000 0.439 131 L N 1.052 122.239 121.223 -0.060 0.000 2.079 131 L HA -0.162 4.159 4.340 -0.031 0.000 0.210 131 L C 2.102 178.917 176.870 -0.091 0.000 1.081 131 L CA 1.130 55.927 54.840 -0.071 0.000 0.752 131 L CB -0.467 41.543 42.059 -0.082 0.000 0.896 131 L HN 0.358 nan 8.230 nan 0.000 0.433 132 I N -4.395 116.096 120.570 -0.132 0.000 3.855 132 I HA 0.174 4.325 4.170 -0.031 0.000 0.327 132 I C -0.005 176.069 176.117 -0.072 0.000 1.359 132 I CA -0.316 60.909 61.300 -0.124 0.000 1.142 132 I CB -0.251 37.631 38.000 -0.197 0.000 1.041 132 I HN -0.012 nan 8.210 nan 0.000 0.403 133 D N 3.523 123.895 120.400 -0.047 0.000 2.829 133 D HA -0.256 4.366 4.640 -0.031 0.000 0.219 133 D C -0.464 175.835 176.300 -0.002 0.000 1.239 133 D CA 1.194 55.183 54.000 -0.017 0.000 0.685 133 D CB -0.725 40.069 40.800 -0.010 0.000 0.950 133 D HN 0.733 nan 8.370 nan 0.000 0.398 134 D N 0.046 120.452 120.400 0.011 0.000 2.336 134 D HA 0.227 4.849 4.640 -0.031 0.000 0.248 134 D C -1.769 174.586 176.300 0.092 0.000 1.326 134 D CA -1.489 52.541 54.000 0.050 0.000 0.973 134 D CB 1.391 42.227 40.800 0.060 0.000 1.255 134 D HN -0.033 nan 8.370 nan 0.000 0.558 135 P HA -0.111 nan 4.420 nan 0.000 0.222 135 P C 1.129 178.469 177.300 0.065 0.000 1.147 135 P CA 1.046 64.183 63.100 0.062 0.000 0.790 135 P CB -0.027 31.699 31.700 0.043 0.000 0.780 136 T N -5.024 109.574 114.554 0.073 0.000 3.113 136 T HA 0.013 4.345 4.350 -0.031 0.000 0.256 136 T C 0.444 175.178 174.700 0.058 0.000 1.131 136 T CA -0.520 61.612 62.100 0.054 0.000 1.074 136 T CB -1.087 67.812 68.868 0.051 0.000 0.944 136 T HN -0.122 nan 8.240 nan 0.000 0.516 137 F N 2.974 122.922 119.950 -0.004 0.000 2.578 137 F HA 0.463 4.972 4.527 -0.030 0.000 0.376 137 F C 0.190 175.976 175.800 -0.025 0.000 1.085 137 F CA -0.787 57.208 58.000 -0.009 0.000 1.260 137 F CB -0.035 38.936 39.000 -0.048 0.000 1.095 137 F HN 0.332 nan 8.300 nan 0.000 0.573 138 A N 6.410 128.595 122.820 -1.059 0.000 2.515 138 A HA 0.618 4.920 4.320 -0.031 0.000 0.298 138 A C -1.587 175.428 177.584 -0.949 0.000 1.059 138 A CA -0.893 50.684 52.037 -0.766 0.000 0.698 138 A CB 0.986 19.750 19.000 -0.393 0.000 1.289 138 A HN 0.621 nan 8.150 nan 0.000 0.404 139 L N 2.554 123.434 121.223 -0.571 0.000 2.483 139 L HA 0.335 4.657 4.340 -0.031 0.000 0.276 139 L C -1.824 174.929 176.870 -0.196 0.000 1.213 139 L CA -1.105 53.539 54.840 -0.327 0.000 0.843 139 L CB -0.193 41.823 42.059 -0.072 0.000 1.107 139 L HN 0.500 nan 8.230 nan 0.000 0.487 140 P HA 0.255 nan 4.420 nan 0.000 0.282 140 P C -1.564 175.858 177.300 0.202 0.000 1.259 140 P CA -0.345 62.719 63.100 -0.059 0.000 0.826 140 P CB 0.705 32.349 31.700 -0.094 0.000 1.064 141 Y N -1.573 118.818 120.300 0.152 0.000 2.387 141 Y HA 0.622 5.153 4.550 -0.032 0.000 0.336 141 Y C -0.651 175.420 175.900 0.284 0.000 1.067 141 Y CA -1.478 56.746 58.100 0.206 0.000 1.114 141 Y CB 0.834 39.371 38.460 0.130 0.000 1.208 141 Y HN 0.361 nan 8.280 nan 0.000 0.458 142 W N 4.918 126.349 121.300 0.217 0.000 2.357 142 W HA 0.633 5.274 4.660 -0.032 0.000 0.317 142 W C -0.917 175.560 176.519 -0.071 0.000 1.101 142 W CA -2.124 55.317 57.345 0.159 0.000 1.380 142 W CB 0.696 30.325 29.460 0.281 0.000 1.266 142 W HN 0.827 nan 8.180 nan 0.000 0.419 143 A N 8.696 131.727 122.820 0.352 0.000 3.063 143 A HA 0.092 4.393 4.320 -0.031 0.000 0.263 143 A C 0.900 178.495 177.584 0.018 0.000 1.736 143 A CA -0.526 51.576 52.037 0.109 0.000 1.408 143 A CB -1.292 17.919 19.000 0.352 0.000 1.108 143 A HN 0.841 nan 8.150 nan 0.000 0.621 144 W N 0.999 122.274 121.300 -0.042 0.000 2.961 144 W HA -0.027 4.613 4.660 -0.032 0.000 0.240 144 W C 0.133 176.557 176.519 -0.157 0.000 1.305 144 W CA 0.562 57.773 57.345 -0.224 0.000 1.465 144 W CB -0.386 28.671 29.460 -0.672 0.000 1.135 144 W HN 0.752 nan 8.180 nan 0.000 0.688 145 D N 0.064 120.532 120.400 0.113 0.000 2.360 145 D HA -0.074 4.548 4.640 -0.031 0.000 0.210 145 D C 0.060 176.520 176.300 0.268 0.000 1.047 145 D CA -0.040 54.067 54.000 0.179 0.000 0.854 145 D CB -0.578 40.305 40.800 0.139 0.000 0.936 145 D HN 0.038 nan 8.370 nan 0.000 0.514 146 N N 1.213 120.025 118.700 0.186 0.000 2.419 146 N HA 0.138 4.859 4.740 -0.031 0.000 0.277 146 N C -2.012 173.550 175.510 0.086 0.000 1.006 146 N CA -1.697 51.453 53.050 0.168 0.000 0.923 146 N CB 2.557 41.148 38.487 0.173 0.000 1.140 146 N HN -0.323 nan 8.380 nan 0.000 0.488 147 P HA -0.144 nan 4.420 nan 0.000 0.217 147 P C 0.370 177.714 177.300 0.073 0.000 1.151 147 P CA 1.317 64.451 63.100 0.058 0.000 0.849 147 P CB 0.343 32.088 31.700 0.076 0.000 0.787 148 D N -1.696 118.730 120.400 0.044 0.000 2.269 148 D HA -0.012 4.609 4.640 -0.031 0.000 0.208 148 D C 1.816 178.039 176.300 -0.129 0.000 0.963 148 D CA 1.138 55.155 54.000 0.028 0.000 0.864 148 D CB -0.435 40.352 40.800 -0.023 0.000 0.936 148 D HN 0.227 nan 8.370 nan 0.000 0.505 149 G N -0.008 108.637 108.800 -0.258 0.000 3.434 149 G HA2 0.098 4.040 3.960 -0.031 0.000 0.258 149 G HA3 0.098 4.040 3.960 -0.031 0.000 0.258 149 G C 0.806 175.863 174.900 0.262 0.000 1.128 149 G CA -0.316 44.748 45.100 -0.060 0.000 0.792 149 G HN 0.100 nan 8.290 nan 0.000 0.539 150 M N 1.405 121.047 119.600 0.070 0.000 3.376 150 M HA 0.367 4.828 4.480 -0.031 0.000 0.218 150 M C -0.982 175.056 176.300 -0.437 0.000 1.295 150 M CA 0.160 55.376 55.300 -0.140 0.000 1.386 150 M CB -0.232 32.212 32.600 -0.261 0.000 1.205 150 M HN 0.197 nan 8.290 nan 0.000 0.496 151 Y N -1.522 118.935 120.300 0.261 0.000 2.644 151 Y HA 0.448 4.979 4.550 -0.032 0.000 0.338 151 Y C -0.081 176.036 175.900 0.362 0.000 1.119 151 Y CA -1.375 56.892 58.100 0.280 0.000 1.060 151 Y CB 1.186 39.759 38.460 0.189 0.000 1.294 151 Y HN 0.059 nan 8.280 nan 0.000 0.472 152 M N 3.749 123.656 119.600 0.512 0.000 2.238 152 M HA 0.251 4.712 4.480 -0.031 0.000 0.350 152 M C -2.588 173.693 176.300 -0.032 0.000 1.321 152 M CA -1.213 54.146 55.300 0.097 0.000 1.097 152 M CB 0.689 33.411 32.600 0.204 0.000 1.713 152 M HN 0.245 nan 8.290 nan 0.000 0.455 153 P HA 0.089 nan 4.420 nan 0.000 0.268 153 P C 0.065 177.410 177.300 0.076 0.000 1.205 153 P CA -0.077 63.017 63.100 -0.010 0.000 0.771 153 P CB 0.577 32.317 31.700 0.067 0.000 0.858 154 T N 2.413 117.005 114.554 0.063 0.000 2.803 154 T HA -0.161 4.171 4.350 -0.031 0.000 0.269 154 T C 1.599 176.316 174.700 0.028 0.000 1.052 154 T CA 1.548 63.675 62.100 0.046 0.000 1.136 154 T CB -0.883 67.997 68.868 0.019 0.000 0.864 154 T HN 0.547 nan 8.240 nan 0.000 0.467 155 I N -1.833 118.724 120.570 -0.022 0.000 2.454 155 I HA -0.128 4.023 4.170 -0.031 0.000 0.254 155 I C 1.906 177.924 176.117 -0.165 0.000 1.156 155 I CA 1.537 62.765 61.300 -0.121 0.000 1.433 155 I CB -0.608 37.293 38.000 -0.164 0.000 1.082 155 I HN 0.192 nan 8.210 nan 0.000 0.432 156 Y N 1.203 121.543 120.300 0.068 0.000 2.476 156 Y HA 0.360 4.891 4.550 -0.032 0.000 0.283 156 Y C 2.760 178.735 175.900 0.124 0.000 1.109 156 Y CA 0.505 58.651 58.100 0.078 0.000 1.246 156 Y CB -0.096 38.384 38.460 0.032 0.000 1.068 156 Y HN 0.157 nan 8.280 nan 0.000 0.552 157 A N -0.428 122.534 122.820 0.236 0.000 2.066 157 A HA -0.066 4.236 4.320 -0.031 0.000 0.218 157 A C 1.457 179.172 177.584 0.219 0.000 1.157 157 A CA 0.745 52.918 52.037 0.226 0.000 0.670 157 A CB -0.544 18.543 19.000 0.145 0.000 0.804 157 A HN 0.223 nan 8.150 nan 0.000 0.453 158 S N -0.749 115.021 115.700 0.117 0.000 2.548 158 S HA 0.309 4.760 4.470 -0.031 0.000 0.277 158 S C 0.934 175.430 174.600 -0.172 0.000 1.315 158 S CA 0.236 58.422 58.200 -0.023 0.000 1.050 158 S CB 1.137 64.322 63.200 -0.025 0.000 0.918 158 S HN 0.271 nan 8.310 nan 0.000 0.497 159 S N 3.045 118.516 115.700 -0.382 0.000 2.502 159 S HA 0.311 4.762 4.470 -0.031 0.000 0.215 159 S C -2.196 172.005 174.600 -0.665 0.000 1.009 159 S CA -0.353 57.321 58.200 -0.877 0.000 0.908 159 S CB -0.195 62.691 63.200 -0.524 0.000 0.801 159 S HN 0.787 nan 8.310 nan 0.000 0.505 160 P HA 0.623 nan 4.420 nan 0.000 0.301 160 P C -1.162 176.077 177.300 -0.101 0.000 1.385 160 P CA -0.164 62.833 63.100 -0.171 0.000 0.902 160 P CB 1.430 33.060 31.700 -0.117 0.000 0.965 161 S N 1.346 117.019 115.700 -0.045 0.000 2.680 161 S HA 0.217 4.668 4.470 -0.031 0.000 0.284 161 S C 0.940 175.538 174.600 -0.004 0.000 1.055 161 S CA 0.059 58.243 58.200 -0.028 0.000 0.849 161 S CB 0.182 63.373 63.200 -0.015 0.000 1.068 161 S HN 0.318 nan 8.310 nan 0.000 0.453 162 S N 2.748 118.407 115.700 -0.068 0.000 2.423 162 S HA 0.013 4.464 4.470 -0.031 0.000 0.231 162 S C 1.599 176.137 174.600 -0.103 0.000 1.014 162 S CA 0.954 59.085 58.200 -0.115 0.000 0.965 162 S CB -0.682 62.418 63.200 -0.166 0.000 0.785 162 S HN 0.673 nan 8.310 nan 0.000 0.495 163 L N -0.419 120.765 121.223 -0.064 0.000 2.554 163 L HA 0.284 4.606 4.340 -0.031 0.000 0.226 163 L C 0.778 177.788 176.870 0.234 0.000 1.137 163 L CA -0.004 54.867 54.840 0.053 0.000 0.863 163 L CB -0.493 41.494 42.059 -0.120 0.000 0.985 163 L HN 0.324 nan 8.230 nan 0.000 0.451 164 Y N 1.360 121.686 120.300 0.044 0.000 2.299 164 Y HA 0.305 4.837 4.550 -0.031 0.000 0.326 164 Y C -0.345 175.592 175.900 0.062 0.000 1.164 164 Y CA -0.622 57.515 58.100 0.062 0.000 1.234 164 Y CB 0.764 39.237 38.460 0.020 0.000 1.219 164 Y HN -0.102 nan 8.280 nan 0.000 0.497 165 D N 3.788 123.797 120.400 -0.652 0.000 2.863 165 D HA 0.131 4.752 4.640 -0.031 0.000 0.245 165 D C 0.098 175.937 176.300 -0.767 0.000 1.211 165 D CA -0.417 53.291 54.000 -0.487 0.000 0.888 165 D CB 1.451 42.164 40.800 -0.146 0.000 1.483 165 D HN 0.805 nan 8.370 nan 0.000 0.533 166 E N 2.170 122.066 120.200 -0.506 0.000 2.250 166 E HA 0.011 4.343 4.350 -0.031 0.000 0.192 166 E C 0.476 177.000 176.600 -0.126 0.000 0.986 166 E CA 0.282 56.492 56.400 -0.316 0.000 0.849 166 E CB -0.016 29.663 29.700 -0.036 0.000 0.797 166 E HN 0.451 nan 8.360 nan 0.000 0.482 167 K N -0.197 120.157 120.400 -0.076 0.000 3.377 167 K HA -0.258 4.044 4.320 -0.031 0.000 0.314 167 K C -0.294 176.280 176.600 -0.044 0.000 1.246 167 K CA 1.555 57.810 56.287 -0.054 0.000 0.961 167 K CB -1.081 31.415 32.500 -0.007 0.000 1.233 167 K HN 0.230 nan 8.250 nan 0.000 0.428 168 R N 0.021 120.477 120.500 -0.072 0.000 2.740 168 R HA 0.225 4.547 4.340 -0.031 0.000 0.273 168 R C -0.810 175.428 176.300 -0.103 0.000 0.998 168 R CA -1.156 54.902 56.100 -0.069 0.000 0.900 168 R CB 0.959 31.210 30.300 -0.081 0.000 1.223 168 R HN -0.054 nan 8.270 nan 0.000 0.466 169 N N 1.488 120.097 118.700 -0.153 0.000 2.429 169 N HA -0.019 4.702 4.740 -0.031 0.000 0.271 169 N C 0.737 176.069 175.510 -0.298 0.000 1.272 169 N CA 0.249 53.137 53.050 -0.271 0.000 0.921 169 N CB 1.322 39.552 38.487 -0.428 0.000 1.128 169 N HN 0.748 nan 8.380 nan 0.000 0.481 170 A N 5.157 127.855 122.820 -0.204 0.000 1.986 170 A HA -0.191 4.111 4.320 -0.031 0.000 0.220 170 A C 1.952 179.424 177.584 -0.186 0.000 1.171 170 A CA 1.387 53.337 52.037 -0.144 0.000 0.640 170 A CB -0.266 18.683 19.000 -0.085 0.000 0.811 170 A HN 0.792 nan 8.150 nan 0.000 0.451 171 K N -1.274 118.931 120.400 -0.326 0.000 2.280 171 K HA -0.141 4.161 4.320 -0.031 0.000 0.202 171 K C 0.691 177.148 176.600 -0.238 0.000 1.047 171 K CA 1.441 57.539 56.287 -0.316 0.000 0.942 171 K CB -0.245 32.002 32.500 -0.422 0.000 0.739 171 K HN 0.806 nan 8.250 nan 0.000 0.457 172 H N -0.627 118.239 119.070 -0.339 0.000 2.528 172 H HA 0.123 4.660 4.556 -0.031 0.000 0.282 172 H C -0.605 174.574 175.328 -0.249 0.000 1.097 172 H CA -0.996 54.731 56.048 -0.535 0.000 1.121 172 H CB 0.469 29.337 29.762 -1.490 0.000 1.590 172 H HN -0.106 nan 8.280 nan 0.000 0.553 173 L N 1.467 122.694 121.223 0.006 0.000 2.452 173 L HA 0.087 4.409 4.340 -0.031 0.000 0.267 173 L C -1.118 175.849 176.870 0.160 0.000 1.188 173 L CA -2.133 52.756 54.840 0.081 0.000 0.821 173 L CB 0.468 42.562 42.059 0.058 0.000 1.102 173 L HN -0.009 nan 8.230 nan 0.000 0.470 174 P HA -0.169 nan 4.420 nan 0.000 0.223 174 P C -1.394 176.016 177.300 0.184 0.000 1.138 174 P CA 0.972 64.196 63.100 0.206 0.000 0.787 174 P CB -0.515 31.257 31.700 0.119 0.000 0.752 175 P HA 0.011 nan 4.420 nan 0.000 0.235 175 P C 0.004 177.538 177.300 0.389 0.000 1.177 175 P CA 0.804 64.037 63.100 0.221 0.000 0.785 175 P CB -0.155 31.627 31.700 0.138 0.000 0.885 176 T N 1.973 116.738 114.554 0.352 0.000 2.853 176 T HA 0.191 4.523 4.350 -0.031 0.000 0.298 176 T C 0.255 175.196 174.700 0.402 0.000 0.978 176 T CA -0.258 62.054 62.100 0.354 0.000 1.152 176 T CB 1.015 70.080 68.868 0.327 0.000 0.914 176 T HN -0.086 nan 8.240 nan 0.000 0.539 177 V N 5.630 125.658 119.914 0.190 0.000 2.546 177 V HA 0.470 4.571 4.120 -0.031 0.000 0.284 177 V C 0.351 176.407 176.094 -0.064 0.000 1.050 177 V CA -0.973 61.254 62.300 -0.121 0.000 0.981 177 V CB 0.582 32.179 31.823 -0.378 0.000 0.990 177 V HN 0.878 nan 8.190 nan 0.000 0.474 178 I N 4.886 125.233 120.570 -0.373 0.000 2.710 178 I HA 0.185 4.337 4.170 -0.031 0.000 0.286 178 I C 0.007 175.793 176.117 -0.550 0.000 1.181 178 I CA 0.384 61.161 61.300 -0.870 0.000 1.430 178 I CB 0.608 37.940 38.000 -1.114 0.000 1.367 178 I HN 0.859 nan 8.210 nan 0.000 0.577 179 D N 7.476 127.514 120.400 -0.602 0.000 2.460 179 D HA 0.203 4.825 4.640 -0.031 0.000 0.232 179 D C 0.439 176.546 176.300 -0.322 0.000 1.079 179 D CA -0.255 53.595 54.000 -0.250 0.000 0.864 179 D CB 0.860 41.689 40.800 0.048 0.000 1.048 179 D HN 0.469 nan 8.370 nan 0.000 0.523 180 L N 2.618 123.664 121.223 -0.295 0.000 2.693 180 L HA 0.115 4.436 4.340 -0.031 0.000 0.242 180 L C 0.540 177.305 176.870 -0.174 0.000 1.157 180 L CA 0.455 55.116 54.840 -0.297 0.000 0.929 180 L CB -0.095 41.792 42.059 -0.286 0.000 1.103 180 L HN 0.319 nan 8.230 nan 0.000 0.430 181 D N -1.787 118.559 120.400 -0.090 0.000 2.636 181 D HA 0.009 4.630 4.640 -0.031 0.000 0.270 181 D C 0.088 176.398 176.300 0.016 0.000 1.430 181 D CA -0.495 53.476 54.000 -0.049 0.000 0.796 181 D CB 0.396 41.167 40.800 -0.048 0.000 1.117 181 D HN 0.088 nan 8.370 nan 0.000 0.480 182 Y N 1.611 121.864 120.300 -0.077 0.000 2.717 182 Y HA 0.091 4.623 4.550 -0.031 0.000 0.330 182 Y C 0.696 176.605 175.900 0.015 0.000 1.217 182 Y CA 0.641 58.749 58.100 0.015 0.000 1.506 182 Y CB 0.737 39.267 38.460 0.116 0.000 1.268 182 Y HN 0.097 nan 8.280 nan 0.000 0.561 183 D N 2.035 122.127 120.400 -0.514 0.000 2.500 183 D HA 0.254 4.876 4.640 -0.031 0.000 0.217 183 D C 1.313 177.271 176.300 -0.570 0.000 1.159 183 D CA 0.426 54.183 54.000 -0.406 0.000 0.828 183 D CB 0.461 41.132 40.800 -0.216 0.000 1.039 183 D HN 0.816 nan 8.370 nan 0.000 0.512 184 G N -0.506 107.589 108.800 -1.174 0.000 2.284 184 G HA2 -0.205 3.736 3.960 -0.031 0.000 0.201 184 G HA3 -0.205 3.736 3.960 -0.031 0.000 0.201 184 G C 0.304 175.012 174.900 -0.320 0.000 0.998 184 G CA -0.031 44.650 45.100 -0.699 0.000 0.651 184 G HN 0.337 nan 8.290 nan 0.000 0.489 185 T N 2.550 116.934 114.554 -0.283 0.000 2.737 185 T HA 0.487 4.818 4.350 -0.031 0.000 0.296 185 T C 0.059 174.825 174.700 0.110 0.000 0.922 185 T CA -0.076 61.991 62.100 -0.056 0.000 1.079 185 T CB 1.463 70.296 68.868 -0.058 0.000 0.892 185 T HN 0.219 nan 8.240 nan 0.000 0.514 186 E N 5.228 125.542 120.200 0.190 0.000 2.417 186 E HA 0.155 4.486 4.350 -0.031 0.000 0.261 186 E C -1.556 175.143 176.600 0.165 0.000 1.000 186 E CA -1.594 54.954 56.400 0.246 0.000 0.919 186 E CB 0.222 30.031 29.700 0.181 0.000 0.955 186 E HN 0.405 nan 8.360 nan 0.000 0.455 187 P HA 0.227 nan 4.420 nan 0.000 0.277 187 P C -0.126 177.229 177.300 0.091 0.000 1.271 187 P CA -0.234 62.936 63.100 0.117 0.000 0.795 187 P CB 1.097 32.868 31.700 0.119 0.000 1.101 188 T N -3.584 111.010 114.554 0.066 0.000 2.992 188 T HA 0.149 4.480 4.350 -0.031 0.000 0.255 188 T C 0.884 175.612 174.700 0.047 0.000 0.938 188 T CA -0.100 62.034 62.100 0.055 0.000 0.895 188 T CB -0.343 68.552 68.868 0.044 0.000 1.221 188 T HN 0.157 nan 8.240 nan 0.000 0.512 189 I N 5.133 125.728 120.570 0.042 0.000 2.815 189 I HA 0.229 4.380 4.170 -0.031 0.000 0.291 189 I C -1.846 174.295 176.117 0.040 0.000 1.209 189 I CA -2.119 59.202 61.300 0.035 0.000 1.431 189 I CB 0.291 38.307 38.000 0.027 0.000 1.351 189 I HN 0.056 nan 8.210 nan 0.000 0.585 190 P HA 0.036 nan 4.420 nan 0.000 0.268 190 P C 0.052 177.377 177.300 0.042 0.000 1.208 190 P CA -0.124 63.002 63.100 0.043 0.000 0.777 190 P CB 0.475 32.198 31.700 0.039 0.000 0.875 191 D N 0.946 121.377 120.400 0.052 0.000 2.170 191 D HA -0.214 4.407 4.640 -0.031 0.000 0.193 191 D C 1.454 177.772 176.300 0.029 0.000 1.004 191 D CA 1.779 55.807 54.000 0.045 0.000 0.860 191 D CB -0.450 40.397 40.800 0.078 0.000 0.931 191 D HN 0.564 nan 8.370 nan 0.000 0.448 192 D N 0.479 120.903 120.400 0.039 0.000 2.144 192 D HA -0.173 4.449 4.640 -0.031 0.000 0.199 192 D C 1.787 178.101 176.300 0.023 0.000 0.984 192 D CA 0.920 54.941 54.000 0.034 0.000 0.834 192 D CB -0.506 40.317 40.800 0.039 0.000 0.955 192 D HN 0.179 nan 8.370 nan 0.000 0.465 193 E N 0.462 120.676 120.200 0.022 0.000 2.046 193 E HA 0.036 4.367 4.350 -0.031 0.000 0.190 193 E C 2.276 178.881 176.600 0.008 0.000 0.982 193 E CA 0.093 56.503 56.400 0.017 0.000 0.800 193 E CB -0.341 29.371 29.700 0.019 0.000 0.756 193 E HN 0.182 nan 8.360 nan 0.000 0.449 194 L N 0.806 122.032 121.223 0.005 0.000 1.997 194 L HA -0.337 3.984 4.340 -0.031 0.000 0.216 194 L C 2.101 178.954 176.870 -0.030 0.000 1.074 194 L CA 1.761 56.593 54.840 -0.013 0.000 0.763 194 L CB -0.256 41.793 42.059 -0.017 0.000 0.890 194 L HN 0.177 nan 8.230 nan 0.000 0.434 195 K N -1.019 119.365 120.400 -0.028 0.000 2.097 195 K HA -0.182 4.120 4.320 -0.031 0.000 0.206 195 K C 1.893 178.495 176.600 0.003 0.000 1.049 195 K CA 1.982 58.253 56.287 -0.026 0.000 0.933 195 K CB -0.292 32.199 32.500 -0.014 0.000 0.717 195 K HN 0.577 nan 8.250 nan 0.000 0.442 196 T N -0.626 113.936 114.554 0.013 0.000 2.904 196 T HA -0.100 4.231 4.350 -0.031 0.000 0.267 196 T C 1.411 176.123 174.700 0.020 0.000 1.059 196 T CA 1.157 63.272 62.100 0.025 0.000 1.137 196 T CB -0.155 68.727 68.868 0.024 0.000 0.879 196 T HN -0.001 nan 8.240 nan 0.000 0.467 197 D N 1.882 122.285 120.400 0.005 0.000 2.097 197 D HA -0.068 4.554 4.640 -0.031 0.000 0.195 197 D C 2.117 178.408 176.300 -0.015 0.000 0.989 197 D CA 1.124 55.122 54.000 -0.003 0.000 0.827 197 D CB -0.718 40.076 40.800 -0.011 0.000 0.966 197 D HN 0.577 nan 8.370 nan 0.000 0.456 198 N N 0.185 118.865 118.700 -0.033 0.000 2.091 198 N HA -0.138 4.584 4.740 -0.031 0.000 0.193 198 N C 1.834 177.326 175.510 -0.030 0.000 1.021 198 N CA 0.548 53.564 53.050 -0.057 0.000 0.862 198 N CB -0.106 38.334 38.487 -0.079 0.000 1.018 198 N HN 0.143 nan 8.380 nan 0.000 0.429 199 L N 0.216 121.455 121.223 0.026 0.000 2.275 199 L HA -0.049 4.273 4.340 -0.031 0.000 0.215 199 L C 2.387 179.322 176.870 0.109 0.000 1.119 199 L CA 0.370 55.267 54.840 0.095 0.000 0.790 199 L CB -0.377 41.778 42.059 0.161 0.000 0.919 199 L HN 0.251 nan 8.230 nan 0.000 0.443 200 A N 0.303 123.164 122.820 0.068 0.000 1.930 200 A HA -0.070 4.231 4.320 -0.031 0.000 0.215 200 A C 2.160 179.793 177.584 0.081 0.000 1.176 200 A CA 0.698 52.789 52.037 0.090 0.000 0.632 200 A CB -0.355 18.675 19.000 0.050 0.000 0.819 200 A HN 0.257 nan 8.150 nan 0.000 0.445 201 I N -0.370 120.205 120.570 0.008 0.000 2.151 201 I HA -0.342 3.809 4.170 -0.031 0.000 0.243 201 I C 2.609 178.673 176.117 -0.089 0.000 1.080 201 I CA 1.420 62.695 61.300 -0.041 0.000 1.339 201 I CB -0.311 37.641 38.000 -0.079 0.000 1.039 201 I HN 0.260 nan 8.210 nan 0.000 0.409 202 M N -0.641 118.856 119.600 -0.171 0.000 2.117 202 M HA -0.248 4.214 4.480 -0.031 0.000 0.262 202 M C 2.426 178.523 176.300 -0.338 0.000 1.065 202 M CA 1.864 56.893 55.300 -0.452 0.000 1.114 202 M CB -1.444 30.555 32.600 -1.003 0.000 1.361 202 M HN 0.253 nan 8.290 nan 0.000 0.408 203 Y N 1.096 121.334 120.300 -0.104 0.000 2.145 203 Y HA -0.253 4.278 4.550 -0.031 0.000 0.286 203 Y C 2.606 178.538 175.900 0.054 0.000 1.145 203 Y CA 2.155 60.313 58.100 0.096 0.000 1.148 203 Y CB -0.269 38.284 38.460 0.155 0.000 0.981 203 Y HN 0.193 nan 8.280 nan 0.000 0.507 204 K N -0.519 119.922 120.400 0.068 0.000 2.026 204 K HA -0.218 4.083 4.320 -0.031 0.000 0.208 204 K C 1.959 178.532 176.600 -0.045 0.000 1.048 204 K CA 1.812 58.106 56.287 0.010 0.000 0.929 204 K CB -0.058 32.472 32.500 0.050 0.000 0.713 204 K HN 0.334 nan 8.250 nan 0.000 0.439 205 Q N -0.181 119.590 119.800 -0.048 0.000 2.311 205 Q HA -0.030 4.291 4.340 -0.031 0.000 0.203 205 Q C 1.797 177.838 176.000 0.068 0.000 0.954 205 Q CA 0.736 56.537 55.803 -0.004 0.000 0.885 205 Q CB 0.355 29.073 28.738 -0.033 0.000 0.963 205 Q HN 0.399 nan 8.270 nan 0.000 0.471 206 I N -1.332 119.235 120.570 -0.005 0.000 3.790 206 I HA 0.002 4.153 4.170 -0.031 0.000 0.305 206 I C 1.865 178.040 176.117 0.097 0.000 1.253 206 I CA 0.422 61.789 61.300 0.110 0.000 1.355 206 I CB -0.283 37.743 38.000 0.044 0.000 1.137 206 I HN -0.132 nan 8.210 nan 0.000 0.435 207 V N 0.522 120.375 119.914 -0.101 0.000 2.784 207 V HA 0.028 4.130 4.120 -0.031 0.000 0.231 207 V C 2.305 178.263 176.094 -0.226 0.000 1.128 207 V CA 1.436 63.596 62.300 -0.234 0.000 1.178 207 V CB -0.439 31.039 31.823 -0.577 0.000 0.943 207 V HN 0.391 nan 8.190 nan 0.000 0.500 208 S N 0.848 116.345 115.700 -0.338 0.000 2.478 208 S HA 0.072 4.523 4.470 -0.031 0.000 0.222 208 S C 1.715 176.300 174.600 -0.025 0.000 1.008 208 S CA 0.993 59.111 58.200 -0.137 0.000 0.928 208 S CB 0.009 63.181 63.200 -0.046 0.000 0.781 208 S HN 0.561 nan 8.310 nan 0.000 0.518 209 G N 0.104 108.897 108.800 -0.012 0.000 3.088 209 G HA2 0.552 4.494 3.960 -0.031 0.000 0.217 209 G HA3 0.552 4.494 3.960 -0.031 0.000 0.217 209 G C 0.393 175.350 174.900 0.096 0.000 1.159 209 G CA 0.183 45.309 45.100 0.043 0.000 0.760 209 G HN 0.763 nan 8.290 nan 0.000 0.550 210 A N -0.078 122.818 122.820 0.128 0.000 3.297 210 A HA 0.587 4.889 4.320 -0.031 0.000 0.304 210 A C 0.749 178.526 177.584 0.321 0.000 0.963 210 A CA 0.067 52.261 52.037 0.262 0.000 0.935 210 A CB 0.268 19.468 19.000 0.334 0.000 1.093 210 A HN 0.032 nan 8.150 nan 0.000 0.480 211 T N 0.033 114.701 114.554 0.190 0.000 3.040 211 T HA 0.196 4.527 4.350 -0.031 0.000 0.250 211 T C 0.894 175.662 174.700 0.113 0.000 1.058 211 T CA 1.449 63.613 62.100 0.107 0.000 0.988 211 T CB -0.172 68.721 68.868 0.042 0.000 0.993 211 T HN 0.823 nan 8.240 nan 0.000 0.519 212 T N -1.357 113.305 114.554 0.180 0.000 2.901 212 T HA 0.553 4.884 4.350 -0.031 0.000 0.293 212 T C -2.341 172.469 174.700 0.184 0.000 1.084 212 T CA -1.615 60.562 62.100 0.130 0.000 1.008 212 T CB 1.871 70.767 68.868 0.048 0.000 1.170 212 T HN -0.311 nan 8.240 nan 0.000 0.509 213 P HA -0.038 nan 4.420 nan 0.000 0.219 213 P C 1.289 178.372 177.300 -0.361 0.000 1.150 213 P CA 0.914 63.768 63.100 -0.410 0.000 0.814 213 P CB 0.168 31.109 31.700 -1.264 0.000 0.787 214 K N 0.309 120.611 120.400 -0.163 0.000 2.097 214 K HA -0.078 4.224 4.320 -0.031 0.000 0.205 214 K C 2.126 178.552 176.600 -0.291 0.000 1.050 214 K CA 0.980 57.178 56.287 -0.148 0.000 0.938 214 K CB -0.483 31.875 32.500 -0.237 0.000 0.718 214 K HN 0.110 nan 8.250 nan 0.000 0.442 215 L N -0.063 121.097 121.223 -0.106 0.000 2.072 215 L HA -0.101 4.220 4.340 -0.031 0.000 0.205 215 L C 2.411 179.298 176.870 0.028 0.000 1.079 215 L CA 0.837 55.683 54.840 0.010 0.000 0.752 215 L CB -0.329 41.782 42.059 0.086 0.000 0.906 215 L HN 0.188 nan 8.230 nan 0.000 0.436 216 F N 0.207 120.028 119.950 -0.215 0.000 2.179 216 F HA -0.057 4.452 4.527 -0.030 0.000 0.292 216 F C 1.981 177.532 175.800 -0.415 0.000 1.089 216 F CA 1.282 59.038 58.000 -0.407 0.000 1.295 216 F CB 0.053 38.516 39.000 -0.895 0.000 1.041 216 F HN -0.169 nan 8.300 nan 0.000 0.487 217 L N -0.189 120.777 121.223 -0.428 0.000 2.477 217 L HA 0.374 4.696 4.340 -0.031 0.000 0.220 217 L C 0.905 177.730 176.870 -0.075 0.000 1.106 217 L CA 0.759 55.367 54.840 -0.387 0.000 0.851 217 L CB -0.360 41.572 42.059 -0.211 0.000 0.994 217 L HN 0.372 nan 8.230 nan 0.000 0.462 218 G N -2.141 106.650 108.800 -0.015 0.000 2.462 218 G HA2 -0.162 3.779 3.960 -0.031 0.000 0.685 218 G HA3 -0.162 3.779 3.960 -0.031 0.000 0.685 218 G C -1.178 173.710 174.900 -0.020 0.000 1.295 218 G CA -0.968 44.168 45.100 0.059 0.000 0.941 218 G HN -0.151 nan 8.290 nan 0.000 0.554 219 Y N 0.522 120.783 120.300 -0.065 0.000 2.335 219 Y HA 0.502 5.033 4.550 -0.032 0.000 0.323 219 Y C -1.525 173.974 175.900 -0.668 0.000 1.224 219 Y CA -1.462 56.501 58.100 -0.229 0.000 1.241 219 Y CB 1.269 39.618 38.460 -0.186 0.000 1.235 219 Y HN 0.345 nan 8.280 nan 0.000 0.492 220 P HA -0.106 nan 4.420 nan 0.000 0.264 220 P C -1.460 175.187 177.300 -1.089 0.000 1.183 220 P CA 0.682 62.570 63.100 -2.021 0.000 0.763 220 P CB 0.167 31.115 31.700 -1.253 0.000 0.807 221 Y N 3.752 123.323 120.300 -1.215 0.000 2.315 221 Y HA 0.442 4.973 4.550 -0.032 0.000 0.324 221 Y C -0.606 175.331 175.900 0.061 0.000 1.062 221 Y CA -0.819 57.086 58.100 -0.325 0.000 1.159 221 Y CB 1.253 39.632 38.460 -0.136 0.000 1.145 221 Y HN 0.301 nan 8.280 nan 0.000 0.442 222 R N 3.297 123.657 120.500 -0.233 0.000 2.892 222 R HA 0.871 5.192 4.340 -0.031 0.000 0.265 222 R C -0.624 175.503 176.300 -0.288 0.000 1.025 222 R CA -1.263 54.754 56.100 -0.138 0.000 0.982 222 R CB 1.604 31.886 30.300 -0.030 0.000 1.185 222 R HN 0.750 nan 8.270 nan 0.000 0.484 223 A N 0.589 123.304 122.820 -0.176 0.000 2.567 223 A HA 0.367 4.668 4.320 -0.031 0.000 0.240 223 A C 1.245 178.634 177.584 -0.325 0.000 1.053 223 A CA 1.150 53.078 52.037 -0.181 0.000 0.755 223 A CB -0.683 18.323 19.000 0.009 0.000 0.978 223 A HN 0.973 nan 8.150 nan 0.000 0.507 224 G N 2.082 110.463 108.800 -0.699 0.000 2.199 224 G HA2 -0.204 3.738 3.960 -0.031 0.000 0.254 224 G HA3 -0.204 3.738 3.960 -0.031 0.000 0.254 224 G C -0.018 174.573 174.900 -0.516 0.000 0.982 224 G CA 0.441 44.874 45.100 -1.111 0.000 0.632 224 G HN 0.848 nan 8.290 nan 0.000 0.529 225 D N 0.942 121.153 120.400 -0.316 0.000 2.344 225 D HA 0.625 5.246 4.640 -0.031 0.000 0.244 225 D C 0.940 177.246 176.300 0.010 0.000 1.134 225 D CA 0.668 54.601 54.000 -0.113 0.000 0.930 225 D CB 1.063 41.853 40.800 -0.016 0.000 1.175 225 D HN 0.685 nan 8.370 nan 0.000 0.437 226 A N 1.114 123.955 122.820 0.036 0.000 2.386 226 A HA 0.389 4.691 4.320 -0.031 0.000 0.248 226 A C 0.634 178.282 177.584 0.108 0.000 1.082 226 A CA -0.502 51.568 52.037 0.055 0.000 0.789 226 A CB -0.206 18.798 19.000 0.006 0.000 1.025 226 A HN 0.611 nan 8.150 nan 0.000 0.490 227 I N -1.887 118.711 120.570 0.046 0.000 3.060 227 I HA 0.311 4.462 4.170 -0.031 0.000 0.285 227 I C -0.536 175.497 176.117 -0.140 0.000 1.190 227 I CA -0.183 61.068 61.300 -0.082 0.000 1.363 227 I CB 0.187 38.163 38.000 -0.040 0.000 1.396 227 I HN 0.658 nan 8.210 nan 0.000 0.607 228 D N 2.135 122.389 120.400 -0.243 0.000 2.760 228 D HA -0.112 4.509 4.640 -0.031 0.000 0.244 228 D C -1.523 174.680 176.300 -0.163 0.000 1.123 228 D CA 0.494 54.389 54.000 -0.175 0.000 0.719 228 D CB -1.158 39.583 40.800 -0.097 0.000 1.045 228 D HN 0.604 nan 8.370 nan 0.000 0.426 229 P HA 0.101 nan 4.420 nan 0.000 0.218 229 P C 0.674 177.849 177.300 -0.208 0.000 1.149 229 P CA 1.757 64.765 63.100 -0.152 0.000 0.817 229 P CB 0.449 32.080 31.700 -0.114 0.000 0.785 230 G N -1.507 107.208 108.800 -0.141 0.000 2.326 230 G HA2 0.378 4.320 3.960 -0.031 0.000 0.299 230 G HA3 0.378 4.320 3.960 -0.031 0.000 0.299 230 G C -1.007 173.930 174.900 0.062 0.000 1.643 230 G CA -0.438 44.579 45.100 -0.139 0.000 0.916 230 G HN 0.223 nan 8.290 nan 0.000 0.700 231 A N 0.900 123.679 122.820 -0.069 0.000 2.322 231 A HA 0.900 5.201 4.320 -0.031 0.000 0.269 231 A C 1.274 178.830 177.584 -0.046 0.000 1.094 231 A CA 0.626 52.554 52.037 -0.180 0.000 0.807 231 A CB 0.697 19.381 19.000 -0.527 0.000 1.047 231 A HN 2.220 nan 8.150 nan 0.000 0.487 232 G N -0.362 108.356 108.800 -0.136 0.000 2.653 232 G HA2 0.356 4.298 3.960 -0.031 0.000 0.265 232 G HA3 0.356 4.298 3.960 -0.031 0.000 0.265 232 G C 1.149 175.978 174.900 -0.118 0.000 1.237 232 G CA 0.451 45.466 45.100 -0.141 0.000 0.946 232 G HN 1.155 nan 8.290 nan 0.000 0.522 233 T N -0.881 113.625 114.554 -0.079 0.000 2.708 233 T HA -0.212 4.119 4.350 -0.031 0.000 0.266 233 T C 2.354 177.018 174.700 -0.060 0.000 1.037 233 T CA 1.404 63.502 62.100 -0.002 0.000 1.146 233 T CB -0.379 68.525 68.868 0.059 0.000 0.865 233 T HN 0.263 nan 8.240 nan 0.000 0.435 234 L N 1.736 122.836 121.223 -0.205 0.000 1.989 234 L HA -0.020 4.301 4.340 -0.031 0.000 0.211 234 L C 2.650 179.432 176.870 -0.146 0.000 1.071 234 L CA 2.228 56.954 54.840 -0.189 0.000 0.749 234 L CB -1.051 40.766 42.059 -0.404 0.000 0.890 234 L HN 0.430 nan 8.230 nan 0.000 0.431 235 E N -1.559 118.443 120.200 -0.330 0.000 2.070 235 E HA -0.303 4.028 4.350 -0.031 0.000 0.197 235 E C 2.200 178.693 176.600 -0.179 0.000 1.004 235 E CA 1.562 57.647 56.400 -0.524 0.000 0.805 235 E CB -0.140 28.971 29.700 -0.981 0.000 0.744 235 E HN 0.632 nan 8.360 nan 0.000 0.451 236 H N -0.659 118.329 119.070 -0.137 0.000 2.299 236 H HA 0.112 4.650 4.556 -0.030 0.000 0.302 236 H C 0.186 175.463 175.328 -0.084 0.000 1.078 236 H CA 1.539 57.535 56.048 -0.086 0.000 1.323 236 H CB 0.125 29.836 29.762 -0.085 0.000 1.381 236 H HN 0.202 nan 8.280 nan 0.000 0.498 237 A N -0.023 122.825 122.820 0.046 0.000 2.459 237 A HA 0.397 4.698 4.320 -0.031 0.000 0.296 237 A C -2.194 175.336 177.584 -0.090 0.000 1.039 237 A CA -1.177 50.819 52.037 -0.069 0.000 0.698 237 A CB 1.602 20.554 19.000 -0.080 0.000 1.261 237 A HN -0.020 nan 8.150 nan 0.000 0.405 238 P HA -0.034 nan 4.420 nan 0.000 0.245 238 P C 1.125 178.180 177.300 -0.409 0.000 1.203 238 P CA 0.713 63.568 63.100 -0.408 0.000 0.792 238 P CB -0.074 31.181 31.700 -0.741 0.000 0.997 239 H N 1.502 120.432 119.070 -0.233 0.000 2.265 239 H HA -0.155 4.382 4.556 -0.032 0.000 0.293 239 H C 1.244 176.632 175.328 0.100 0.000 1.089 239 H CA 2.119 58.155 56.048 -0.020 0.000 1.244 239 H CB -0.624 29.168 29.762 0.050 0.000 1.355 239 H HN 0.129 nan 8.280 nan 0.000 0.485 240 N N -0.070 118.491 118.700 -0.230 0.000 2.270 240 N HA -0.084 4.637 4.740 -0.031 0.000 0.181 240 N C 2.088 177.522 175.510 -0.127 0.000 1.016 240 N CA 0.526 53.455 53.050 -0.202 0.000 0.870 240 N CB 0.254 38.728 38.487 -0.022 0.000 0.979 240 N HN 0.265 nan 8.380 nan 0.000 0.431 241 I N 0.911 121.386 120.570 -0.158 0.000 2.179 241 I HA -0.194 3.957 4.170 -0.031 0.000 0.242 241 I C 2.151 178.137 176.117 -0.219 0.000 1.088 241 I CA 1.194 62.409 61.300 -0.143 0.000 1.357 241 I CB -0.974 36.907 38.000 -0.199 0.000 1.051 241 I HN -0.011 nan 8.210 nan 0.000 0.409 242 V N 0.397 120.004 119.914 -0.510 0.000 2.407 242 V HA -0.270 3.831 4.120 -0.031 0.000 0.248 242 V C 2.551 178.388 176.094 -0.428 0.000 1.055 242 V CA 1.518 63.391 62.300 -0.712 0.000 1.049 242 V CB -0.969 29.982 31.823 -1.452 0.000 0.662 242 V HN 0.407 nan 8.190 nan 0.000 0.455 243 H N 0.549 119.383 119.070 -0.393 0.000 2.265 243 H HA -0.229 4.308 4.556 -0.032 0.000 0.295 243 H C 2.464 177.807 175.328 0.025 0.000 1.084 243 H CA 2.370 58.350 56.048 -0.113 0.000 1.261 243 H CB -0.114 29.607 29.762 -0.070 0.000 1.360 243 H HN 0.364 nan 8.280 nan 0.000 0.487 244 K N 0.054 120.559 120.400 0.175 0.000 2.074 244 K HA -0.227 4.074 4.320 -0.031 0.000 0.209 244 K C 2.312 179.075 176.600 0.271 0.000 1.048 244 K CA 1.831 58.243 56.287 0.208 0.000 0.926 244 K CB -0.308 32.322 32.500 0.217 0.000 0.713 244 K HN 0.263 nan 8.250 nan 0.000 0.444 245 W N 1.075 122.340 121.300 -0.058 0.000 2.418 245 W HA -0.114 4.527 4.660 -0.032 0.000 0.292 245 W C 1.738 178.223 176.519 -0.056 0.000 1.213 245 W CA 1.787 58.939 57.345 -0.320 0.000 1.283 245 W CB -0.119 28.994 29.460 -0.579 0.000 1.119 245 W HN 0.007 nan 8.180 nan 0.000 0.542 246 T N -0.116 114.601 114.554 0.272 0.000 2.857 246 T HA 0.053 4.385 4.350 -0.031 0.000 0.266 246 T C 1.193 175.935 174.700 0.070 0.000 1.048 246 T CA 1.020 63.230 62.100 0.183 0.000 1.139 246 T CB -0.904 68.114 68.868 0.250 0.000 0.874 246 T HN 0.145 nan 8.240 nan 0.000 0.455 247 G N 1.759 110.618 108.800 0.098 0.000 2.569 247 G HA2 0.424 4.366 3.960 -0.031 0.000 0.249 247 G HA3 0.424 4.366 3.960 -0.031 0.000 0.249 247 G C -0.271 174.644 174.900 0.025 0.000 1.216 247 G CA -0.736 44.413 45.100 0.081 0.000 0.845 247 G HN 0.193 nan 8.290 nan 0.000 0.568 248 L N 0.805 122.034 121.223 0.011 0.000 2.628 248 L HA 0.007 4.328 4.340 -0.031 0.000 0.292 248 L C 1.989 178.857 176.870 -0.004 0.000 1.250 248 L CA 0.623 55.453 54.840 -0.017 0.000 0.892 248 L CB 0.239 42.295 42.059 -0.005 0.000 1.138 248 L HN 0.697 nan 8.230 nan 0.000 0.502 249 A N 2.451 125.254 122.820 -0.029 0.000 2.015 249 A HA -0.087 4.215 4.320 -0.031 0.000 0.219 249 A C 1.001 178.588 177.584 0.006 0.000 1.163 249 A CA 0.839 52.877 52.037 0.002 0.000 0.646 249 A CB -0.449 18.541 19.000 -0.016 0.000 0.806 249 A HN 0.893 nan 8.150 nan 0.000 0.448 250 D N -0.483 119.913 120.400 -0.006 0.000 3.568 250 D HA -0.201 4.420 4.640 -0.031 0.000 0.236 250 D C 0.461 176.759 176.300 -0.004 0.000 1.910 250 D CA 1.903 55.900 54.000 -0.004 0.000 1.009 250 D CB -0.213 40.589 40.800 0.002 0.000 0.796 250 D HN 0.693 nan 8.370 nan 0.000 0.915 251 K N 0.412 120.808 120.400 -0.008 0.000 2.102 251 K HA 0.359 4.661 4.320 -0.031 0.000 0.244 251 K C -1.857 174.736 176.600 -0.011 0.000 1.021 251 K CA -1.056 55.225 56.287 -0.009 0.000 0.913 251 K CB 0.198 32.687 32.500 -0.019 0.000 1.062 251 K HN 0.215 nan 8.250 nan 0.000 0.485 252 P HA -0.060 nan 4.420 nan 0.000 0.234 252 P C -0.605 176.702 177.300 0.012 0.000 1.167 252 P CA 0.483 63.577 63.100 -0.010 0.000 0.763 252 P CB 0.040 31.728 31.700 -0.019 0.000 0.835 253 S N -1.008 114.705 115.700 0.022 0.000 3.787 253 S HA -0.119 4.333 4.470 -0.031 0.000 0.321 253 S C 0.101 174.743 174.600 0.071 0.000 1.119 253 S CA 0.256 58.480 58.200 0.041 0.000 0.918 253 S CB -2.164 61.063 63.200 0.045 0.000 0.913 253 S HN 0.501 nan 8.310 nan 0.000 0.506 254 E N 0.723 120.964 120.200 0.069 0.000 2.436 254 E HA 0.040 4.371 4.350 -0.031 0.000 0.262 254 E C 0.760 177.412 176.600 0.086 0.000 1.063 254 E CA -0.236 56.222 56.400 0.096 0.000 0.944 254 E CB 0.325 30.076 29.700 0.085 0.000 0.950 254 E HN 0.195 nan 8.360 nan 0.000 0.444 255 D N 1.287 121.754 120.400 0.110 0.000 2.201 255 D HA -0.045 4.577 4.640 -0.031 0.000 0.209 255 D C 1.632 178.068 176.300 0.226 0.000 0.961 255 D CA 0.952 55.050 54.000 0.164 0.000 0.861 255 D CB 0.149 41.050 40.800 0.169 0.000 0.997 255 D HN 0.354 nan 8.370 nan 0.000 0.486 256 M N 0.411 120.150 119.600 0.231 0.000 2.374 256 M HA 0.012 4.473 4.480 -0.031 0.000 0.264 256 M C 1.926 178.470 176.300 0.407 0.000 1.067 256 M CA 0.672 56.175 55.300 0.339 0.000 1.103 256 M CB -0.873 31.858 32.600 0.220 0.000 1.402 256 M HN -0.040 nan 8.290 nan 0.000 0.444 257 G N 1.546 110.493 108.800 0.244 0.000 2.776 257 G HA2 -0.090 3.852 3.960 -0.031 0.000 0.209 257 G HA3 -0.090 3.852 3.960 -0.031 0.000 0.209 257 G C 0.513 175.475 174.900 0.103 0.000 1.145 257 G CA 0.024 45.228 45.100 0.173 0.000 0.791 257 G HN 0.605 nan 8.290 nan 0.000 0.530 258 N N -1.800 116.992 118.700 0.153 0.000 2.610 258 N HA 0.221 4.943 4.740 -0.031 0.000 0.264 258 N C -0.228 175.434 175.510 0.253 0.000 1.348 258 N CA -0.823 52.262 53.050 0.058 0.000 0.819 258 N CB 0.594 39.103 38.487 0.036 0.000 1.521 258 N HN -0.214 nan 8.380 nan 0.000 0.497 259 F N 0.124 120.161 119.950 0.144 0.000 2.325 259 F HA 0.052 4.561 4.527 -0.031 0.000 0.299 259 F C 2.098 178.035 175.800 0.229 0.000 1.090 259 F CA 0.192 58.298 58.000 0.176 0.000 1.392 259 F CB -0.892 38.078 39.000 -0.050 0.000 1.053 259 F HN 0.627 nan 8.300 nan 0.000 0.521 260 Y N -0.241 120.215 120.300 0.260 0.000 2.293 260 Y HA -0.187 4.346 4.550 -0.028 0.000 0.291 260 Y C 2.249 178.259 175.900 0.183 0.000 1.137 260 Y CA 1.914 60.118 58.100 0.173 0.000 1.202 260 Y CB -0.012 38.510 38.460 0.103 0.000 0.990 260 Y HN -0.091 nan 8.280 nan 0.000 0.537 261 T N -1.182 113.601 114.554 0.382 0.000 2.975 261 T HA 0.259 4.590 4.350 -0.031 0.000 0.257 261 T C 1.725 176.570 174.700 0.240 0.000 1.003 261 T CA 0.510 62.788 62.100 0.298 0.000 0.932 261 T CB -0.077 68.970 68.868 0.298 0.000 1.087 261 T HN 0.351 nan 8.240 nan 0.000 0.512 262 A N 0.957 123.956 122.820 0.300 0.000 1.940 262 A HA 0.100 4.401 4.320 -0.031 0.000 0.219 262 A C 2.343 179.914 177.584 -0.022 0.000 1.176 262 A CA 1.903 54.126 52.037 0.310 0.000 0.631 262 A CB -1.120 18.267 19.000 0.645 0.000 0.814 262 A HN 0.492 nan 8.150 nan 0.000 0.446 263 G N -1.022 107.569 108.800 -0.348 0.000 2.625 263 G HA2 -0.107 3.834 3.960 -0.031 0.000 0.214 263 G HA3 -0.107 3.834 3.960 -0.031 0.000 0.214 263 G C 1.482 176.296 174.900 -0.143 0.000 1.132 263 G CA 0.497 45.231 45.100 -0.610 0.000 0.782 263 G HN 0.604 nan 8.290 nan 0.000 0.538 264 R N -0.256 120.274 120.500 0.050 0.000 2.310 264 R HA 0.102 4.423 4.340 -0.031 0.000 0.202 264 R C -0.237 176.333 176.300 0.450 0.000 0.933 264 R CA -0.007 56.240 56.100 0.245 0.000 1.054 264 R CB 0.315 30.763 30.300 0.246 0.000 0.985 264 R HN 0.134 nan 8.270 nan 0.000 0.489 265 D N 0.401 121.016 120.400 0.359 0.000 2.303 265 D HA 0.156 4.777 4.640 -0.031 0.000 0.236 265 D C -1.921 174.676 176.300 0.496 0.000 1.068 265 D CA -2.658 51.562 54.000 0.366 0.000 0.830 265 D CB 2.037 42.983 40.800 0.243 0.000 1.109 265 D HN -0.242 nan 8.370 nan 0.000 0.496 266 P HA -0.090 nan 4.420 nan 0.000 0.217 266 P C 1.686 179.305 177.300 0.532 0.000 1.148 266 P CA 0.616 64.125 63.100 0.682 0.000 0.828 266 P CB 0.325 32.348 31.700 0.540 0.000 0.783 267 I N -1.915 118.699 120.570 0.072 0.000 2.530 267 I HA -0.257 3.894 4.170 -0.031 0.000 0.257 267 I C 2.001 178.201 176.117 0.139 0.000 1.179 267 I CA 0.872 61.954 61.300 -0.363 0.000 1.440 267 I CB -0.275 37.456 38.000 -0.450 0.000 1.087 267 I HN -0.142 nan 8.210 nan 0.000 0.440 268 F N 1.209 121.226 119.950 0.112 0.000 2.115 268 F HA -0.341 4.170 4.527 -0.027 0.000 0.300 268 F C 1.785 177.600 175.800 0.025 0.000 1.092 268 F CA 1.985 60.009 58.000 0.040 0.000 1.245 268 F CB -0.450 38.425 39.000 -0.209 0.000 0.995 268 F HN 0.017 nan 8.300 nan 0.000 0.481 269 F N 0.287 120.503 119.950 0.443 0.000 2.102 269 F HA 0.082 4.590 4.527 -0.032 0.000 0.298 269 F C 2.436 178.416 175.800 0.299 0.000 1.105 269 F CA 1.267 59.468 58.000 0.336 0.000 1.239 269 F CB -1.365 37.845 39.000 0.351 0.000 0.991 269 F HN 0.255 nan 8.300 nan 0.000 0.474 270 G N -0.018 109.098 108.800 0.527 0.000 2.815 270 G HA2 -0.484 3.457 3.960 -0.031 0.000 0.326 270 G HA3 -0.484 3.457 3.960 -0.031 0.000 0.326 270 G C 1.415 176.630 174.900 0.526 0.000 1.191 270 G CA 0.898 46.300 45.100 0.504 0.000 0.965 270 G HN 0.517 nan 8.290 nan 0.000 0.564 271 H N 0.262 119.532 119.070 0.334 0.000 2.395 271 H HA 0.015 4.552 4.556 -0.032 0.000 0.299 271 H C 2.360 177.712 175.328 0.041 0.000 1.070 271 H CA 1.393 57.587 56.048 0.243 0.000 1.356 271 H CB -0.066 29.692 29.762 -0.007 0.000 1.401 271 H HN 0.641 nan 8.280 nan 0.000 0.524 272 H N -0.111 118.843 119.070 -0.193 0.000 2.502 272 H HA 0.068 4.606 4.556 -0.029 0.000 0.283 272 H C 2.207 177.498 175.328 -0.062 0.000 1.015 272 H CA 0.816 56.689 56.048 -0.293 0.000 1.298 272 H CB 0.203 29.698 29.762 -0.446 0.000 1.411 272 H HN 0.515 nan 8.280 nan 0.000 0.556 273 A N 0.837 123.761 122.820 0.174 0.000 1.930 273 A HA -0.163 4.138 4.320 -0.031 0.000 0.217 273 A C 2.318 179.932 177.584 0.050 0.000 1.175 273 A CA 1.335 53.511 52.037 0.232 0.000 0.627 273 A CB -0.501 18.709 19.000 0.351 0.000 0.815 273 A HN 0.442 nan 8.150 nan 0.000 0.443 274 N N 0.017 118.710 118.700 -0.013 0.000 2.142 274 N HA -0.124 4.598 4.740 -0.031 0.000 0.186 274 N C 1.676 177.026 175.510 -0.266 0.000 1.023 274 N CA 1.463 54.334 53.050 -0.297 0.000 0.852 274 N CB -0.045 38.081 38.487 -0.601 0.000 0.998 274 N HN 0.235 nan 8.380 nan 0.000 0.424 275 V N 1.143 121.018 119.914 -0.065 0.000 2.332 275 V HA -0.235 3.866 4.120 -0.031 0.000 0.248 275 V C 1.905 178.042 176.094 0.071 0.000 1.055 275 V CA 2.046 64.372 62.300 0.043 0.000 1.038 275 V CB -0.645 31.144 31.823 -0.057 0.000 0.651 275 V HN 0.353 nan 8.190 nan 0.000 0.450 276 D N -0.325 120.114 120.400 0.064 0.000 2.117 276 D HA -0.196 4.426 4.640 -0.031 0.000 0.198 276 D C 2.358 178.673 176.300 0.024 0.000 0.982 276 D CA 1.229 55.344 54.000 0.191 0.000 0.828 276 D CB -0.129 40.841 40.800 0.283 0.000 0.967 276 D HN 0.286 nan 8.370 nan 0.000 0.464 277 R N -0.511 119.701 120.500 -0.480 0.000 2.081 277 R HA -0.123 4.199 4.340 -0.031 0.000 0.235 277 R C 2.025 178.185 176.300 -0.233 0.000 1.131 277 R CA 1.231 56.805 56.100 -0.875 0.000 0.960 277 R CB -0.065 29.398 30.300 -1.394 0.000 0.856 277 R HN 0.201 nan 8.270 nan 0.000 0.436 278 M N -0.609 118.973 119.600 -0.030 0.000 2.213 278 M HA -0.201 4.261 4.480 -0.031 0.000 0.263 278 M C 1.873 178.465 176.300 0.486 0.000 1.062 278 M CA 1.033 56.472 55.300 0.232 0.000 1.105 278 M CB -1.136 31.627 32.600 0.271 0.000 1.385 278 M HN 0.363 nan 8.290 nan 0.000 0.417 279 W N 2.333 123.805 121.300 0.286 0.000 2.355 279 W HA -0.134 4.506 4.660 -0.033 0.000 0.309 279 W C 2.005 178.720 176.519 0.327 0.000 1.206 279 W CA 1.251 58.843 57.345 0.411 0.000 1.284 279 W CB -1.194 28.444 29.460 0.296 0.000 1.145 279 W HN 0.373 nan 8.180 nan 0.000 0.502 280 N N 0.136 118.977 118.700 0.235 0.000 2.036 280 N HA -0.266 4.456 4.740 -0.031 0.000 0.195 280 N C 1.864 177.434 175.510 0.101 0.000 1.037 280 N CA 2.386 55.476 53.050 0.067 0.000 0.855 280 N CB -0.597 37.908 38.487 0.031 0.000 1.033 280 N HN 0.147 nan 8.380 nan 0.000 0.423 281 I N -0.085 120.561 120.570 0.128 0.000 2.127 281 I HA -0.286 3.865 4.170 -0.031 0.000 0.241 281 I C 2.305 178.508 176.117 0.144 0.000 1.075 281 I CA 1.262 62.631 61.300 0.115 0.000 1.334 281 I CB -0.435 37.664 38.000 0.164 0.000 1.040 281 I HN 0.365 nan 8.210 nan 0.000 0.405 282 W N 2.523 123.824 121.300 0.002 0.000 2.305 282 W HA -0.291 4.351 4.660 -0.030 0.000 0.308 282 W C 2.312 178.740 176.519 -0.150 0.000 1.226 282 W CA 1.781 59.014 57.345 -0.186 0.000 1.253 282 W CB -0.174 28.932 29.460 -0.589 0.000 1.146 282 W HN -0.068 nan 8.180 nan 0.000 0.507 283 K N -0.908 119.522 120.400 0.051 0.000 2.504 283 K HA -0.076 4.225 4.320 -0.031 0.000 0.195 283 K C 1.834 178.320 176.600 -0.189 0.000 1.036 283 K CA 1.515 57.718 56.287 -0.141 0.000 0.984 283 K CB -0.229 32.291 32.500 0.033 0.000 0.788 283 K HN 0.314 nan 8.250 nan 0.000 0.488 284 T N -2.679 111.789 114.554 -0.144 0.000 3.040 284 T HA 0.184 4.516 4.350 -0.031 0.000 0.250 284 T C 1.637 176.242 174.700 -0.158 0.000 1.058 284 T CA -0.126 61.897 62.100 -0.128 0.000 0.988 284 T CB -0.025 68.793 68.868 -0.085 0.000 0.993 284 T HN -0.003 nan 8.240 nan 0.000 0.519 285 I N 1.729 122.169 120.570 -0.216 0.000 2.233 285 I HA 0.279 4.431 4.170 -0.031 0.000 0.243 285 I C 1.487 177.482 176.117 -0.202 0.000 1.093 285 I CA 1.212 62.391 61.300 -0.201 0.000 1.380 285 I CB -0.464 37.405 38.000 -0.219 0.000 1.067 285 I HN 0.610 nan 8.210 nan 0.000 0.413 286 G N 0.061 108.697 108.800 -0.273 0.000 3.101 286 G HA2 0.187 4.128 3.960 -0.031 0.000 0.672 286 G HA3 0.187 4.128 3.960 -0.031 0.000 0.672 286 G C -0.347 174.411 174.900 -0.237 0.000 1.331 286 G CA -0.624 44.347 45.100 -0.214 0.000 0.925 286 G HN 0.442 nan 8.290 nan 0.000 0.596 287 G N 0.774 109.440 108.800 -0.224 0.000 3.022 287 G HA2 0.779 4.720 3.960 -0.031 0.000 0.157 287 G HA3 0.779 4.720 3.960 -0.031 0.000 0.157 287 G C 0.305 175.124 174.900 -0.136 0.000 1.468 287 G CA -0.093 44.874 45.100 -0.221 0.000 1.058 287 G HN 1.060 nan 8.290 nan 0.000 0.581 288 K N 0.507 120.845 120.400 -0.104 0.000 2.118 288 K HA 0.394 4.695 4.320 -0.031 0.000 0.254 288 K C -0.394 176.160 176.600 -0.077 0.000 0.961 288 K CA -0.833 55.389 56.287 -0.109 0.000 0.876 288 K CB 1.343 33.797 32.500 -0.077 0.000 1.077 288 K HN 0.259 nan 8.250 nan 0.000 0.440 289 N N 1.519 120.178 118.700 -0.068 0.000 2.297 289 N HA 0.074 4.796 4.740 -0.031 0.000 0.232 289 N C -0.078 175.285 175.510 -0.245 0.000 1.311 289 N CA 0.160 53.150 53.050 -0.099 0.000 0.897 289 N CB 0.364 38.830 38.487 -0.036 0.000 1.137 289 N HN 0.585 nan 8.380 nan 0.000 0.449 290 R N -0.203 120.077 120.500 -0.366 0.000 2.330 290 R HA -0.082 4.240 4.340 -0.031 0.000 0.413 290 R C -1.173 174.802 176.300 -0.541 0.000 0.876 290 R CA -0.285 55.263 56.100 -0.920 0.000 0.801 290 R CB -0.940 28.764 30.300 -0.993 0.000 1.860 290 R HN 0.665 nan 8.270 nan 0.000 0.457 291 K N 1.969 122.243 120.400 -0.210 0.000 4.483 291 K HA -0.216 4.086 4.320 -0.031 0.000 0.487 291 K C -0.652 176.018 176.600 0.117 0.000 1.159 291 K CA 1.521 57.782 56.287 -0.044 0.000 1.030 291 K CB -0.478 31.988 32.500 -0.057 0.000 1.904 291 K HN 0.286 nan 8.250 nan 0.000 0.278 292 D N 0.830 121.409 120.400 0.299 0.000 5.766 292 D HA -0.229 4.392 4.640 -0.031 0.000 0.142 292 D C -0.117 176.113 176.300 -0.115 0.000 1.191 292 D CA 1.014 55.064 54.000 0.083 0.000 1.048 292 D CB -0.220 40.813 40.800 0.388 0.000 1.098 292 D HN 0.276 nan 8.370 nan 0.000 0.594 293 F N 0.568 120.335 119.950 -0.306 0.000 2.602 293 F HA 0.090 4.599 4.527 -0.031 0.000 0.367 293 F C 2.292 178.110 175.800 0.031 0.000 1.126 293 F CA 0.553 58.412 58.000 -0.235 0.000 1.321 293 F CB 0.320 38.971 39.000 -0.582 0.000 1.094 293 F HN 0.345 nan 8.300 nan 0.000 0.594 294 T N -2.674 112.040 114.554 0.268 0.000 3.069 294 T HA 0.013 4.344 4.350 -0.031 0.000 0.252 294 T C 0.398 175.234 174.700 0.228 0.000 1.053 294 T CA -0.372 61.869 62.100 0.235 0.000 0.964 294 T CB -0.290 68.671 68.868 0.155 0.000 1.005 294 T HN 0.499 nan 8.240 nan 0.000 0.532 295 D N 1.958 122.511 120.400 0.255 0.000 2.531 295 D HA -0.003 4.619 4.640 -0.031 0.000 0.239 295 D C 1.028 177.428 176.300 0.167 0.000 1.144 295 D CA 0.461 54.590 54.000 0.214 0.000 0.869 295 D CB 1.363 42.327 40.800 0.273 0.000 1.160 295 D HN 0.096 nan 8.370 nan 0.000 0.484 296 T N 2.743 117.378 114.554 0.134 0.000 2.962 296 T HA -0.120 4.211 4.350 -0.031 0.000 0.270 296 T C 0.959 175.694 174.700 0.058 0.000 1.088 296 T CA 0.644 62.797 62.100 0.089 0.000 1.127 296 T CB 0.067 68.980 68.868 0.076 0.000 0.883 296 T HN 0.370 nan 8.240 nan 0.000 0.493 297 D N -0.374 120.090 120.400 0.106 0.000 2.263 297 D HA -0.046 4.576 4.640 -0.031 0.000 0.208 297 D C 1.299 177.606 176.300 0.013 0.000 0.971 297 D CA 0.537 54.612 54.000 0.126 0.000 0.867 297 D CB -0.050 40.932 40.800 0.303 0.000 0.929 297 D HN 0.565 nan 8.370 nan 0.000 0.492 298 W N 0.730 121.752 121.300 -0.464 0.000 2.560 298 W HA 0.107 4.750 4.660 -0.029 0.000 0.303 298 W C 1.927 178.220 176.519 -0.377 0.000 1.151 298 W CA 0.433 57.270 57.345 -0.847 0.000 1.426 298 W CB -0.521 28.076 29.460 -1.437 0.000 1.135 298 W HN -0.174 nan 8.180 nan 0.000 0.522 299 L N 0.730 121.855 121.223 -0.163 0.000 2.127 299 L HA -0.217 4.104 4.340 -0.031 0.000 0.211 299 L C 1.358 178.092 176.870 -0.227 0.000 1.089 299 L CA 1.573 56.284 54.840 -0.215 0.000 0.757 299 L CB -0.609 41.464 42.059 0.022 0.000 0.899 299 L HN -0.072 nan 8.230 nan 0.000 0.434 300 D N -0.361 119.937 120.400 -0.169 0.000 2.349 300 D HA 0.170 4.792 4.640 -0.031 0.000 0.214 300 D C 0.872 177.058 176.300 -0.189 0.000 1.063 300 D CA 0.189 54.107 54.000 -0.137 0.000 0.847 300 D CB 0.173 40.931 40.800 -0.069 0.000 0.933 300 D HN 0.176 nan 8.370 nan 0.000 0.513 301 A N 0.121 122.779 122.820 -0.270 0.000 2.466 301 A HA 0.400 4.701 4.320 -0.031 0.000 0.238 301 A C 0.603 177.898 177.584 -0.480 0.000 1.074 301 A CA 0.452 52.291 52.037 -0.330 0.000 0.774 301 A CB 0.431 19.227 19.000 -0.340 0.000 1.015 301 A HN 0.048 nan 8.150 nan 0.000 0.498 302 T N 0.683 114.904 114.554 -0.554 0.000 2.903 302 T HA 0.706 5.037 4.350 -0.031 0.000 0.299 302 T C -1.288 172.993 174.700 -0.698 0.000 1.093 302 T CA -0.112 61.659 62.100 -0.548 0.000 1.002 302 T CB 0.442 69.149 68.868 -0.270 0.000 1.127 302 T HN 0.433 nan 8.240 nan 0.000 0.488 303 F N 0.556 120.449 119.950 -0.095 0.000 2.675 303 F HA 0.821 5.329 4.527 -0.032 0.000 0.324 303 F C -0.413 175.241 175.800 -0.242 0.000 1.106 303 F CA -1.053 56.862 58.000 -0.141 0.000 0.970 303 F CB 1.409 40.298 39.000 -0.185 0.000 1.385 303 F HN 0.238 nan 8.300 nan 0.000 0.489 304 V N 1.778 121.607 119.914 -0.143 0.000 2.577 304 V HA 0.653 4.754 4.120 -0.031 0.000 0.303 304 V C -1.678 174.095 176.094 -0.536 0.000 1.042 304 V CA -0.693 61.441 62.300 -0.277 0.000 0.872 304 V CB 1.800 33.478 31.823 -0.242 0.000 0.998 304 V HN 0.578 nan 8.190 nan 0.000 0.423 305 F N 4.182 123.941 119.950 -0.318 0.000 2.588 305 F HA 0.577 5.083 4.527 -0.035 0.000 0.310 305 F C -0.613 174.870 175.800 -0.528 0.000 1.082 305 F CA -0.786 56.991 58.000 -0.372 0.000 0.929 305 F CB 1.800 40.444 39.000 -0.592 0.000 1.254 305 F HN 0.350 nan 8.300 nan 0.000 0.455 306 Y N 1.794 122.083 120.300 -0.018 0.000 2.309 306 Y HA 0.266 4.831 4.550 0.025 0.000 0.327 306 Y C 0.423 176.250 175.900 -0.121 0.000 1.172 306 Y CA -0.352 57.713 58.100 -0.058 0.000 1.280 306 Y CB 0.551 39.028 38.460 0.028 0.000 1.234 306 Y HN 0.550 nan 8.280 nan 0.000 0.512 307 D N 0.569 121.024 120.400 0.091 0.000 2.549 307 D HA 0.052 4.673 4.640 -0.031 0.000 0.270 307 D C 0.795 177.224 176.300 0.215 0.000 1.181 307 D CA -0.612 53.484 54.000 0.161 0.000 1.070 307 D CB 0.372 41.306 40.800 0.224 0.000 1.154 307 D HN 0.594 nan 8.370 nan 0.000 0.602 308 E N -0.096 120.240 120.200 0.227 0.000 2.472 308 E HA -0.187 4.144 4.350 -0.031 0.000 0.200 308 E C -0.079 176.593 176.600 0.119 0.000 1.046 308 E CA 0.777 57.267 56.400 0.149 0.000 0.871 308 E CB -0.769 29.005 29.700 0.122 0.000 0.806 308 E HN 0.558 nan 8.360 nan 0.000 0.533 309 N N 0.752 119.535 118.700 0.137 0.000 2.214 309 N HA 0.100 4.821 4.740 -0.031 0.000 0.214 309 N C -0.549 175.029 175.510 0.114 0.000 1.132 309 N CA -0.113 53.003 53.050 0.110 0.000 0.856 309 N CB 0.366 38.920 38.487 0.112 0.000 1.020 309 N HN 0.050 nan 8.380 nan 0.000 0.509 310 K N -0.046 120.439 120.400 0.141 0.000 3.209 310 K HA -0.225 4.077 4.320 -0.031 0.000 0.289 310 K C -0.737 176.035 176.600 0.287 0.000 1.191 310 K CA 0.671 57.057 56.287 0.164 0.000 0.851 310 K CB -1.498 31.029 32.500 0.045 0.000 1.242 310 K HN 0.423 nan 8.250 nan 0.000 0.480 311 Q N 0.689 120.638 119.800 0.248 0.000 2.230 311 Q HA 0.378 4.699 4.340 -0.031 0.000 0.248 311 Q C -0.074 175.984 176.000 0.097 0.000 0.915 311 Q CA -0.594 55.320 55.803 0.185 0.000 0.900 311 Q CB 1.672 30.476 28.738 0.111 0.000 1.229 311 Q HN 0.203 nan 8.270 nan 0.000 0.439 312 L N 2.912 124.073 121.223 -0.102 0.000 2.290 312 L HA 0.387 4.708 4.340 -0.031 0.000 0.284 312 L C -0.996 175.724 176.870 -0.250 0.000 1.078 312 L CA -0.367 54.192 54.840 -0.469 0.000 0.815 312 L CB 1.014 42.760 42.059 -0.521 0.000 1.162 312 L HN 0.374 nan 8.230 nan 0.000 0.435 313 V N 5.211 124.958 119.914 -0.278 0.000 2.709 313 V HA 0.425 4.526 4.120 -0.031 0.000 0.308 313 V C -0.234 175.771 176.094 -0.149 0.000 1.062 313 V CA -0.943 61.268 62.300 -0.148 0.000 0.901 313 V CB 2.148 33.899 31.823 -0.120 0.000 1.003 313 V HN 0.644 nan 8.190 nan 0.000 0.425 314 K N 2.659 123.022 120.400 -0.062 0.000 2.164 314 K HA 0.850 5.152 4.320 -0.031 0.000 0.258 314 K C -1.871 174.704 176.600 -0.042 0.000 0.951 314 K CA -0.457 55.783 56.287 -0.078 0.000 0.844 314 K CB 2.209 34.663 32.500 -0.077 0.000 1.099 314 K HN 0.487 nan 8.250 nan 0.000 0.435 315 V N 3.591 123.429 119.914 -0.127 0.000 2.888 315 V HA 0.359 4.461 4.120 -0.031 0.000 0.309 315 V C -1.123 174.841 176.094 -0.218 0.000 1.114 315 V CA -0.872 61.278 62.300 -0.249 0.000 0.940 315 V CB 2.281 33.720 31.823 -0.639 0.000 1.021 315 V HN 0.803 nan 8.190 nan 0.000 0.426 316 K N 3.101 123.457 120.400 -0.073 0.000 2.259 316 K HA 0.586 4.888 4.320 -0.031 0.000 0.249 316 K C 0.433 177.077 176.600 0.074 0.000 0.942 316 K CA -0.572 55.671 56.287 -0.074 0.000 0.816 316 K CB 2.224 34.703 32.500 -0.035 0.000 1.155 316 K HN 0.383 nan 8.250 nan 0.000 0.428 317 V N 1.778 121.623 119.914 -0.114 0.000 2.295 317 V HA -0.255 3.846 4.120 -0.031 0.000 0.246 317 V C 2.147 178.135 176.094 -0.176 0.000 1.049 317 V CA 2.116 64.318 62.300 -0.163 0.000 1.024 317 V CB -0.423 30.983 31.823 -0.694 0.000 0.648 317 V HN 1.007 nan 8.190 nan 0.000 0.447 318 S N -0.056 115.523 115.700 -0.201 0.000 2.451 318 S HA -0.365 4.086 4.470 -0.031 0.000 0.272 318 S C 1.663 176.258 174.600 -0.008 0.000 1.136 318 S CA 2.383 60.532 58.200 -0.084 0.000 1.209 318 S CB -0.619 62.557 63.200 -0.041 0.000 1.130 318 S HN 0.694 nan 8.310 nan 0.000 0.440 319 D N 0.012 120.458 120.400 0.076 0.000 2.378 319 D HA -0.026 4.595 4.640 -0.031 0.000 0.222 319 D C 1.730 178.044 176.300 0.023 0.000 0.980 319 D CA 1.142 55.215 54.000 0.122 0.000 0.907 319 D CB -0.347 40.627 40.800 0.290 0.000 0.899 319 D HN 0.720 nan 8.370 nan 0.000 0.527 320 C N -1.079 118.151 119.300 -0.117 0.000 3.038 320 C HA 0.258 4.699 4.460 -0.031 0.000 0.279 320 C C 2.530 177.341 174.990 -0.298 0.000 1.276 320 C CA -0.169 58.623 59.018 -0.375 0.000 1.697 320 C CB -1.012 26.231 27.740 -0.828 0.000 2.032 320 C HN 0.137 nan 8.230 nan 0.000 0.636 321 V N -0.782 119.028 119.914 -0.173 0.000 2.594 321 V HA 0.032 4.134 4.120 -0.031 0.000 0.253 321 V C 0.548 176.456 176.094 -0.310 0.000 1.069 321 V CA 2.226 64.417 62.300 -0.182 0.000 1.082 321 V CB -0.629 31.248 31.823 0.090 0.000 0.680 321 V HN 0.546 nan 8.190 nan 0.000 0.469 322 D N -0.521 119.730 120.400 -0.248 0.000 2.440 322 D HA 0.329 4.951 4.640 -0.031 0.000 0.239 322 D C 0.936 177.047 176.300 -0.314 0.000 1.084 322 D CA 0.006 53.857 54.000 -0.250 0.000 0.843 322 D CB 1.867 42.571 40.800 -0.160 0.000 1.097 322 D HN 0.049 nan 8.370 nan 0.000 0.531 323 T N 1.294 115.601 114.554 -0.412 0.000 2.915 323 T HA -0.101 4.231 4.350 -0.031 0.000 0.269 323 T C 1.788 176.168 174.700 -0.534 0.000 1.071 323 T CA 1.077 62.794 62.100 -0.639 0.000 1.132 323 T CB 0.155 68.605 68.868 -0.697 0.000 0.878 323 T HN 0.289 nan 8.240 nan 0.000 0.479 324 S N 0.370 115.873 115.700 -0.327 0.000 2.399 324 S HA -0.037 4.415 4.470 -0.031 0.000 0.231 324 S C 2.001 176.503 174.600 -0.163 0.000 1.022 324 S CA 1.020 59.090 58.200 -0.217 0.000 0.983 324 S CB -0.068 63.039 63.200 -0.155 0.000 0.803 324 S HN 0.501 nan 8.310 nan 0.000 0.480 325 K N 0.227 120.528 120.400 -0.165 0.000 2.217 325 K HA 0.058 4.359 4.320 -0.031 0.000 0.202 325 K C 1.142 177.681 176.600 -0.101 0.000 1.051 325 K CA 0.608 56.824 56.287 -0.118 0.000 0.952 325 K CB -0.059 32.377 32.500 -0.107 0.000 0.736 325 K HN 0.215 nan 8.250 nan 0.000 0.453 326 L N 0.739 121.875 121.223 -0.144 0.000 2.554 326 L HA 0.069 4.390 4.340 -0.031 0.000 0.226 326 L C 0.132 177.089 176.870 0.146 0.000 1.137 326 L CA 0.975 55.795 54.840 -0.032 0.000 0.863 326 L CB -0.732 41.268 42.059 -0.097 0.000 0.985 326 L HN 0.161 nan 8.230 nan 0.000 0.451 327 R N -0.903 119.587 120.500 -0.016 0.000 3.418 327 R HA -0.226 4.096 4.340 -0.031 0.000 0.274 327 R C -0.932 175.416 176.300 0.080 0.000 1.108 327 R CA 0.754 56.867 56.100 0.021 0.000 0.741 327 R CB -2.658 27.682 30.300 0.066 0.000 1.223 327 R HN 0.508 nan 8.270 nan 0.000 0.434 328 Y N -1.624 118.627 120.300 -0.081 0.000 2.588 328 Y HA 0.623 5.155 4.550 -0.030 0.000 0.343 328 Y C -0.510 175.260 175.900 -0.216 0.000 1.065 328 Y CA -1.262 56.742 58.100 -0.159 0.000 1.038 328 Y CB 1.416 39.755 38.460 -0.202 0.000 1.297 328 Y HN 0.140 nan 8.280 nan 0.000 0.467 329 Q N 0.739 120.480 119.800 -0.098 0.000 2.544 329 Q HA 0.512 4.833 4.340 -0.031 0.000 0.291 329 Q C -2.056 173.781 176.000 -0.273 0.000 1.068 329 Q CA -1.177 54.518 55.803 -0.179 0.000 0.785 329 Q CB 2.511 31.190 28.738 -0.097 0.000 1.481 329 Q HN 0.785 nan 8.270 nan 0.000 0.430 330 Y N 1.046 121.372 120.300 0.043 0.000 2.320 330 Y HA 0.154 4.685 4.550 -0.032 0.000 0.334 330 Y C 0.541 176.479 175.900 0.065 0.000 1.055 330 Y CA -0.488 57.628 58.100 0.027 0.000 1.143 330 Y CB 1.489 39.825 38.460 -0.208 0.000 1.193 330 Y HN 0.621 nan 8.280 nan 0.000 0.477 331 Q N 2.719 122.681 119.800 0.270 0.000 2.398 331 Q HA -0.118 4.204 4.340 -0.031 0.000 0.329 331 Q C -0.959 175.169 176.000 0.213 0.000 1.079 331 Q CA -0.023 55.898 55.803 0.196 0.000 1.041 331 Q CB 0.342 29.166 28.738 0.145 0.000 1.084 331 Q HN 0.545 nan 8.270 nan 0.000 0.386 332 D N 4.830 125.295 120.400 0.108 0.000 2.358 332 D HA 0.228 4.849 4.640 -0.031 0.000 0.258 332 D C -0.058 176.292 176.300 0.083 0.000 1.223 332 D CA 0.181 54.227 54.000 0.076 0.000 0.886 332 D CB 0.185 41.003 40.800 0.030 0.000 1.120 332 D HN 0.503 nan 8.370 nan 0.000 0.482 333 I N -0.676 119.960 120.570 0.109 0.000 3.067 333 I HA 0.652 4.803 4.170 -0.031 0.000 0.312 333 I C -2.405 173.746 176.117 0.058 0.000 1.073 333 I CA -2.660 58.702 61.300 0.103 0.000 1.016 333 I CB 1.311 39.419 38.000 0.180 0.000 1.227 333 I HN -0.032 nan 8.210 nan 0.000 0.456 334 P HA 0.249 nan 4.420 nan 0.000 0.266 334 P C -0.812 176.462 177.300 -0.043 0.000 1.195 334 P CA 0.347 63.444 63.100 -0.005 0.000 0.768 334 P CB 0.364 32.075 31.700 0.018 0.000 0.838 335 I N 5.451 125.918 120.570 -0.172 0.000 2.479 335 I HA 0.183 4.335 4.170 -0.031 0.000 0.279 335 I C -1.527 174.325 176.117 -0.443 0.000 1.102 335 I CA -1.681 59.373 61.300 -0.410 0.000 1.196 335 I CB 1.397 39.003 38.000 -0.655 0.000 1.427 335 I HN 0.266 nan 8.210 nan 0.000 0.503 336 P HA -0.183 nan 4.420 nan 0.000 0.218 336 P C 1.212 178.513 177.300 0.003 0.000 1.146 336 P CA 1.408 64.484 63.100 -0.040 0.000 0.813 336 P CB -0.021 31.734 31.700 0.092 0.000 0.778 337 W N -2.453 118.891 121.300 0.073 0.000 3.139 337 W HA 0.299 4.941 4.660 -0.031 0.000 0.260 337 W C -0.227 176.396 176.519 0.174 0.000 1.312 337 W CA -0.328 57.086 57.345 0.114 0.000 1.606 337 W CB -0.799 28.748 29.460 0.144 0.000 1.118 337 W HN -0.117 nan 8.180 nan 0.000 0.675 338 L N 4.030 125.083 121.223 -0.284 0.000 2.289 338 L HA 0.459 4.780 4.340 -0.031 0.000 0.285 338 L C -1.380 175.456 176.870 -0.058 0.000 1.049 338 L CA -2.595 52.134 54.840 -0.185 0.000 0.804 338 L CB -0.050 41.680 42.059 -0.549 0.000 1.195 338 L HN -0.306 nan 8.230 nan 0.000 0.428 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.112 63.100 0.021 0.000 0.800 339 P CB 0.000 31.749 31.700 0.081 0.000 0.726