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 2ij4_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKEMPQPKTF GELKNLPLLN TDKPVQALMK IADELGEIFK FEAPGRVTRY DATA SEQUENCE LSSQRLIKEA CDESRFDKNL SQALKFVRDF AGDGLFTSWT HEKNWKKAHN DATA SEQUENCE ILLPSFSQQA MKGYHAMMVD IAVQLVQKWE RLNADEHIEV PEDMTRLTLD DATA SEQUENCE TIGLCGFNYR FNSFYRDQPH PFITSMVRAL DEAMNKLQRA NPDDPAYDEN DATA SEQUENCE KRQFQEDIKV MNDLVDKIIA DRKASXXQSD DLLTHMLNGK DPETGEPLDD DATA SEQUENCE ENIRYQIITF LIKGHETTSG LLSFALYFLV KNPHVLQKAA EEAARVLVDP DATA SEQUENCE VPSYKQVKQL KYVGMVLNEA LRLWPTAPAF SLYAKEDTVL GGEYPLEKGD DATA SEQUENCE ELMVLIPQLH RDKTIWGDDV EEFRPERFEN PSAIPQHAFK PFGNGQRACI DATA SEQUENCE GQQFALHEAT LVLGMMLKHF DFEDHTNYEL DIKETLTLKP EGFVVKAKSK DATA SEQUENCE KIPLGGI 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.996 176.117 -0.201 0.000 1.063 2 I CA 0.000 61.197 61.300 -0.172 0.000 1.566 2 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 3 K N 2.816 123.002 120.400 -0.356 0.000 2.208 3 K HA 0.975 5.295 4.320 -0.000 0.000 0.247 3 K C -0.045 176.472 176.600 -0.138 0.000 0.953 3 K CA -0.165 55.964 56.287 -0.263 0.000 0.837 3 K CB 1.259 33.572 32.500 -0.313 0.000 1.131 3 K HN 0.770 nan 8.250 nan 0.000 0.431 4 E N 1.980 122.177 120.200 -0.005 0.000 2.014 4 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 4 E C 0.187 176.874 176.600 0.145 0.000 0.997 4 E CA -0.642 55.799 56.400 0.068 0.000 0.804 4 E CB 0.201 29.925 29.700 0.040 0.000 1.090 4 E HN 0.695 nan 8.360 nan 0.000 0.401 5 M N 3.301 123.046 119.600 0.241 0.000 2.274 5 M HA 0.067 4.547 4.480 -0.000 0.000 0.377 5 M C -1.944 174.452 176.300 0.159 0.000 1.428 5 M CA -0.676 54.774 55.300 0.249 0.000 0.907 5 M CB 0.449 33.167 32.600 0.197 0.000 1.974 5 M HN 0.351 nan 8.290 nan 0.000 0.479 6 P HA 0.157 nan 4.420 nan 0.000 0.273 6 P C -1.718 175.677 177.300 0.158 0.000 1.250 6 P CA -0.352 62.827 63.100 0.132 0.000 0.793 6 P CB 0.542 32.320 31.700 0.130 0.000 1.011 7 Q N -0.069 119.799 119.800 0.113 0.000 2.503 7 Q HA 0.317 4.656 4.340 -0.000 0.000 0.268 7 Q C -2.892 173.123 176.000 0.024 0.000 0.982 7 Q CA -1.611 54.261 55.803 0.117 0.000 0.907 7 Q CB 1.507 30.300 28.738 0.092 0.000 1.467 7 Q HN 0.184 nan 8.270 nan 0.000 0.394 8 P HA 0.185 nan 4.420 nan 0.000 0.271 8 P C -1.098 176.161 177.300 -0.068 0.000 1.233 8 P CA -0.055 63.011 63.100 -0.056 0.000 0.789 8 P CB 0.259 31.933 31.700 -0.043 0.000 0.951 9 K N 0.436 120.779 120.400 -0.094 0.000 2.218 9 K HA 0.429 4.749 4.320 -0.000 0.000 0.276 9 K C 0.544 177.059 176.600 -0.141 0.000 1.022 9 K CA -0.349 55.861 56.287 -0.127 0.000 0.946 9 K CB -0.881 31.514 32.500 -0.175 0.000 1.000 9 K HN 0.713 nan 8.250 nan 0.000 0.468 10 T N -1.185 113.302 114.554 -0.111 0.000 2.905 10 T HA 0.165 4.515 4.350 -0.000 0.000 0.299 10 T C -0.082 174.556 174.700 -0.103 0.000 1.024 10 T CA 0.037 62.097 62.100 -0.068 0.000 1.151 10 T CB -0.426 68.412 68.868 -0.049 0.000 0.987 10 T HN 0.368 nan 8.240 nan 0.000 0.535 11 F N 3.768 123.685 119.950 -0.054 0.000 2.759 11 F HA 0.482 5.009 4.527 -0.000 0.000 0.322 11 F C 1.682 177.470 175.800 -0.021 0.000 1.199 11 F CA 0.551 58.532 58.000 -0.031 0.000 1.272 11 F CB -0.509 38.477 39.000 -0.023 0.000 1.467 11 F HN 1.321 nan 8.300 nan 0.000 0.561 12 G N 1.736 110.583 108.800 0.079 0.000 2.527 12 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.262 12 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.262 12 G C 0.814 175.743 174.900 0.048 0.000 1.153 12 G CA 0.222 45.356 45.100 0.058 0.000 0.954 12 G HN 0.525 nan 8.290 nan 0.000 0.552 13 E N 0.628 120.857 120.200 0.050 0.000 2.463 13 E HA 0.460 4.810 4.350 -0.000 0.000 0.193 13 E C 1.955 178.581 176.600 0.044 0.000 1.041 13 E CA 0.031 56.453 56.400 0.038 0.000 0.879 13 E CB 0.176 29.894 29.700 0.030 0.000 0.997 13 E HN 0.444 nan 8.360 nan 0.000 0.478 14 L N 0.565 121.827 121.223 0.064 0.000 2.607 14 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 14 L C 0.241 177.144 176.870 0.056 0.000 1.123 14 L CA -0.209 54.666 54.840 0.059 0.000 0.890 14 L CB -0.154 41.940 42.059 0.057 0.000 1.103 14 L HN -0.023 nan 8.230 nan 0.000 0.468 15 K N -0.386 120.046 120.400 0.055 0.000 1.898 15 K HA -0.341 3.979 4.320 -0.000 0.000 0.256 15 K C 0.741 177.339 176.600 -0.004 0.000 1.652 15 K CA 1.740 58.030 56.287 0.005 0.000 0.589 15 K CB -1.311 31.170 32.500 -0.032 0.000 0.785 15 K HN 0.502 nan 8.250 nan 0.000 0.824 16 N N 1.185 119.760 118.700 -0.208 0.000 2.571 16 N HA 0.074 4.814 4.740 -0.000 0.000 0.189 16 N C 1.453 176.843 175.510 -0.201 0.000 1.154 16 N CA 0.597 53.401 53.050 -0.410 0.000 0.907 16 N CB -0.147 37.592 38.487 -1.247 0.000 0.977 16 N HN 0.381 nan 8.380 nan 0.000 0.449 17 L N 1.626 122.841 121.223 -0.015 0.000 2.046 17 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 17 L C -0.982 175.914 176.870 0.044 0.000 1.077 17 L CA 1.813 56.728 54.840 0.124 0.000 0.747 17 L CB -0.871 41.241 42.059 0.089 0.000 0.896 17 L HN 0.045 nan 8.230 nan 0.000 0.432 18 P HA -0.127 nan 4.420 nan 0.000 0.225 18 P C 1.879 179.012 177.300 -0.279 0.000 1.148 18 P CA 1.130 63.985 63.100 -0.408 0.000 0.779 18 P CB -0.049 31.001 31.700 -1.083 0.000 0.780 19 L N -1.596 119.602 121.223 -0.041 0.000 2.141 19 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 19 L C 2.338 179.266 176.870 0.097 0.000 1.094 19 L CA 1.114 56.022 54.840 0.114 0.000 0.763 19 L CB -1.122 41.110 42.059 0.288 0.000 0.908 19 L HN -0.030 nan 8.230 nan 0.000 0.437 20 L N -1.814 119.484 121.223 0.126 0.000 2.728 20 L HA 0.227 4.567 4.340 -0.000 0.000 0.235 20 L C 0.962 177.838 176.870 0.010 0.000 1.197 20 L CA 0.342 55.210 54.840 0.047 0.000 0.992 20 L CB -1.105 40.968 42.059 0.023 0.000 1.263 20 L HN 0.158 nan 8.230 nan 0.000 0.484 21 N N 1.401 120.091 118.700 -0.017 0.000 3.303 21 N HA 0.218 4.958 4.740 -0.000 0.000 0.304 21 N C -0.140 175.352 175.510 -0.030 0.000 1.302 21 N CA 0.672 53.701 53.050 -0.035 0.000 1.213 21 N CB 0.301 38.746 38.487 -0.069 0.000 1.481 21 N HN 0.635 nan 8.380 nan 0.000 0.546 22 T N -1.000 113.542 114.554 -0.020 0.000 2.894 22 T HA 0.118 4.468 4.350 -0.000 0.000 0.309 22 T C 0.476 175.165 174.700 -0.018 0.000 1.208 22 T CA -0.731 61.358 62.100 -0.019 0.000 1.016 22 T CB 0.814 69.673 68.868 -0.015 0.000 1.192 22 T HN 0.247 nan 8.240 nan 0.000 0.491 23 D N 2.320 122.709 120.400 -0.019 0.000 2.384 23 D HA -0.053 4.587 4.640 -0.000 0.000 0.222 23 D C 0.211 176.497 176.300 -0.023 0.000 0.976 23 D CA 0.732 54.720 54.000 -0.021 0.000 0.915 23 D CB 0.094 40.880 40.800 -0.023 0.000 0.896 23 D HN 0.573 nan 8.370 nan 0.000 0.523 24 K N 0.670 121.057 120.400 -0.022 0.000 3.029 24 K HA 0.188 4.508 4.320 -0.000 0.000 0.169 24 K C -2.098 174.490 176.600 -0.020 0.000 1.090 24 K CA -1.280 54.993 56.287 -0.023 0.000 0.883 24 K CB 2.235 34.716 32.500 -0.031 0.000 1.080 24 K HN -0.129 nan 8.250 nan 0.000 0.613 25 P HA -0.190 nan 4.420 nan 0.000 0.215 25 P C 1.377 178.645 177.300 -0.054 0.000 1.153 25 P CA 1.064 64.138 63.100 -0.044 0.000 0.853 25 P CB 0.250 31.921 31.700 -0.049 0.000 0.788 26 V N 0.510 120.411 119.914 -0.022 0.000 2.343 26 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 26 V C 2.874 178.984 176.094 0.027 0.000 1.051 26 V CA 1.949 64.249 62.300 0.000 0.000 1.036 26 V CB -1.583 30.271 31.823 0.052 0.000 0.654 26 V HN 0.103 nan 8.190 nan 0.000 0.451 27 Q N -0.161 119.666 119.800 0.045 0.000 2.124 27 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 27 Q C 2.418 178.434 176.000 0.027 0.000 0.977 27 Q CA 1.695 57.542 55.803 0.073 0.000 0.850 27 Q CB -0.441 28.327 28.738 0.051 0.000 0.901 27 Q HN 0.684 nan 8.270 nan 0.000 0.429 28 A N 0.748 123.564 122.820 -0.007 0.000 1.877 28 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 28 A C 2.043 179.591 177.584 -0.061 0.000 1.186 28 A CA 1.193 53.215 52.037 -0.026 0.000 0.620 28 A CB -0.750 18.236 19.000 -0.023 0.000 0.822 28 A HN 0.318 nan 8.150 nan 0.000 0.443 29 L N -1.314 119.853 121.223 -0.093 0.000 2.083 29 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 29 L C 2.870 179.699 176.870 -0.067 0.000 1.083 29 L CA 1.561 56.319 54.840 -0.136 0.000 0.752 29 L CB -0.387 41.520 42.059 -0.253 0.000 0.899 29 L HN 0.434 nan 8.230 nan 0.000 0.433 30 M N -0.970 118.616 119.600 -0.024 0.000 2.159 30 M HA -0.233 4.247 4.480 -0.000 0.000 0.263 30 M C 2.368 178.657 176.300 -0.018 0.000 1.063 30 M CA 1.625 56.926 55.300 0.003 0.000 1.110 30 M CB -0.259 32.363 32.600 0.038 0.000 1.374 30 M HN 0.095 nan 8.290 nan 0.000 0.411 31 K N 0.885 121.268 120.400 -0.028 0.000 2.026 31 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 31 K C 1.774 178.314 176.600 -0.099 0.000 1.048 31 K CA 1.452 57.714 56.287 -0.041 0.000 0.929 31 K CB -0.233 32.252 32.500 -0.026 0.000 0.713 31 K HN 0.294 nan 8.250 nan 0.000 0.439 32 I N 0.930 121.396 120.570 -0.174 0.000 2.151 32 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 32 I C 2.438 178.318 176.117 -0.394 0.000 1.080 32 I CA 1.447 62.536 61.300 -0.350 0.000 1.339 32 I CB -0.356 37.297 38.000 -0.579 0.000 1.039 32 I HN 0.213 nan 8.210 nan 0.000 0.409 33 A N 0.059 122.725 122.820 -0.256 0.000 1.972 33 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 33 A C 1.946 179.523 177.584 -0.011 0.000 1.169 33 A CA 1.927 53.953 52.037 -0.018 0.000 0.635 33 A CB -0.526 18.597 19.000 0.205 0.000 0.810 33 A HN 0.348 nan 8.150 nan 0.000 0.446 34 D N -0.218 120.163 120.400 -0.032 0.000 2.117 34 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 34 D C 1.928 178.213 176.300 -0.025 0.000 0.987 34 D CA 1.435 55.425 54.000 -0.016 0.000 0.829 34 D CB -0.309 40.483 40.800 -0.014 0.000 0.961 34 D HN 0.644 nan 8.370 nan 0.000 0.460 35 E N -0.285 119.880 120.200 -0.058 0.000 2.110 35 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 35 E C 1.642 178.214 176.600 -0.048 0.000 0.988 35 E CA 0.633 56.998 56.400 -0.058 0.000 0.804 35 E CB 0.135 29.783 29.700 -0.088 0.000 0.745 35 E HN 0.280 nan 8.360 nan 0.000 0.458 36 L N -0.941 120.244 121.223 -0.063 0.000 2.766 36 L HA 0.336 4.676 4.340 -0.000 0.000 0.242 36 L C 0.939 177.845 176.870 0.060 0.000 1.136 36 L CA -0.046 54.784 54.840 -0.017 0.000 0.933 36 L CB 0.369 42.386 42.059 -0.069 0.000 1.241 36 L HN 0.199 nan 8.230 nan 0.000 0.522 37 G N 2.104 110.940 108.800 0.061 0.000 2.545 37 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 37 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 37 G C 0.425 175.391 174.900 0.111 0.000 1.314 37 G CA 0.165 45.313 45.100 0.080 0.000 0.906 37 G HN 0.453 nan 8.290 nan 0.000 0.563 38 E N -0.681 119.570 120.200 0.084 0.000 2.427 38 E HA 0.371 4.720 4.350 -0.000 0.000 0.196 38 E C 1.183 177.788 176.600 0.008 0.000 1.028 38 E CA 1.065 57.495 56.400 0.051 0.000 0.864 38 E CB 0.864 30.584 29.700 0.033 0.000 0.813 38 E HN 0.847 nan 8.360 nan 0.000 0.514 39 I N 0.758 121.342 120.570 0.023 0.000 2.627 39 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 39 I C -1.766 174.399 176.117 0.081 0.000 1.202 39 I CA -1.270 59.979 61.300 -0.085 0.000 1.050 39 I CB 1.226 39.013 38.000 -0.355 0.000 1.264 39 I HN 0.049 nan 8.210 nan 0.000 0.429 40 F N 5.412 125.366 119.950 0.006 0.000 2.603 40 F HA 0.653 5.180 4.527 -0.000 0.000 0.317 40 F C -1.160 174.713 175.800 0.121 0.000 1.066 40 F CA -1.055 56.980 58.000 0.059 0.000 0.941 40 F CB 1.181 40.227 39.000 0.078 0.000 1.291 40 F HN 0.237 nan 8.300 nan 0.000 0.472 41 K N 1.889 122.445 120.400 0.260 0.000 2.156 41 K HA 0.510 4.830 4.320 -0.000 0.000 0.271 41 K C -2.114 174.720 176.600 0.389 0.000 0.995 41 K CA -0.635 55.770 56.287 0.197 0.000 0.890 41 K CB 1.130 33.706 32.500 0.126 0.000 1.073 41 K HN 0.739 nan 8.250 nan 0.000 0.454 42 F N 3.389 123.474 119.950 0.226 0.000 2.499 42 F HA 0.289 4.816 4.527 -0.000 0.000 0.333 42 F C -0.758 175.147 175.800 0.175 0.000 1.138 42 F CA -0.547 57.625 58.000 0.286 0.000 0.945 42 F CB 1.385 40.648 39.000 0.439 0.000 1.181 42 F HN 0.487 nan 8.300 nan 0.000 0.435 43 E N 4.357 124.479 120.200 -0.130 0.000 2.191 43 E HA 0.705 5.055 4.350 -0.000 0.000 0.278 43 E C -1.001 175.567 176.600 -0.054 0.000 0.972 43 E CA -0.895 55.489 56.400 -0.026 0.000 0.804 43 E CB 1.897 31.573 29.700 -0.041 0.000 1.110 43 E HN 0.675 nan 8.360 nan 0.000 0.394 44 A N 3.851 126.732 122.820 0.101 0.000 2.384 44 A HA 0.622 4.942 4.320 -0.000 0.000 0.312 44 A C -2.539 175.087 177.584 0.070 0.000 1.113 44 A CA -1.892 50.214 52.037 0.115 0.000 0.779 44 A CB 0.853 19.975 19.000 0.203 0.000 1.307 44 A HN 0.336 nan 8.150 nan 0.000 0.436 45 P HA 0.202 nan 4.420 nan 0.000 0.258 45 P C 0.834 178.162 177.300 0.047 0.000 1.187 45 P CA 2.181 65.309 63.100 0.047 0.000 0.767 45 P CB 0.182 31.911 31.700 0.047 0.000 0.770 46 G N 2.747 111.568 108.800 0.036 0.000 2.221 46 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 46 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 46 G C -0.028 174.890 174.900 0.031 0.000 1.041 46 G CA 0.270 45.388 45.100 0.030 0.000 0.807 46 G HN 0.883 nan 8.290 nan 0.000 0.502 47 R N -2.558 117.967 120.500 0.042 0.000 2.664 47 R HA 0.677 5.017 4.340 -0.000 0.000 0.260 47 R C -2.047 174.293 176.300 0.066 0.000 1.062 47 R CA -0.607 55.519 56.100 0.043 0.000 0.902 47 R CB 1.392 31.713 30.300 0.034 0.000 1.258 47 R HN 0.947 nan 8.270 nan 0.000 0.465 48 V N 1.255 121.199 119.914 0.050 0.000 2.789 48 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 48 V C -1.408 174.702 176.094 0.027 0.000 1.073 48 V CA -0.046 62.290 62.300 0.060 0.000 0.921 48 V CB 2.223 34.070 31.823 0.041 0.000 1.009 48 V HN 0.982 nan 8.190 nan 0.000 0.426 49 T N 5.842 120.416 114.554 0.034 0.000 2.916 49 T HA 0.646 4.996 4.350 -0.000 0.000 0.305 49 T C -1.074 173.534 174.700 -0.155 0.000 1.119 49 T CA -0.668 61.362 62.100 -0.116 0.000 1.008 49 T CB 1.510 70.234 68.868 -0.239 0.000 1.129 49 T HN 0.819 nan 8.240 nan 0.000 0.480 50 R N 2.565 122.888 120.500 -0.294 0.000 2.310 50 R HA 0.446 4.786 4.340 -0.000 0.000 0.324 50 R C -1.305 174.686 176.300 -0.514 0.000 0.955 50 R CA -0.541 55.373 56.100 -0.311 0.000 0.830 50 R CB 1.024 31.186 30.300 -0.232 0.000 1.154 50 R HN 0.543 nan 8.270 nan 0.000 0.458 51 Y N 3.851 123.781 120.300 -0.616 0.000 2.425 51 Y HA 0.227 4.777 4.550 -0.000 0.000 0.347 51 Y C 0.131 175.720 175.900 -0.519 0.000 0.976 51 Y CA -0.496 57.195 58.100 -0.681 0.000 1.190 51 Y CB 0.776 38.563 38.460 -1.121 0.000 1.136 51 Y HN 0.268 nan 8.280 nan 0.000 0.517 52 L N 3.209 124.271 121.223 -0.268 0.000 2.265 52 L HA 0.335 4.674 4.340 -0.000 0.000 0.288 52 L C 0.523 177.316 176.870 -0.129 0.000 1.058 52 L CA -0.134 54.578 54.840 -0.213 0.000 0.809 52 L CB 1.159 43.059 42.059 -0.265 0.000 1.179 52 L HN 0.636 nan 8.230 nan 0.000 0.429 53 S N 0.168 115.832 115.700 -0.059 0.000 2.603 53 S HA 0.065 4.535 4.470 -0.000 0.000 0.232 53 S C 0.509 175.113 174.600 0.006 0.000 1.016 53 S CA -0.349 57.843 58.200 -0.013 0.000 0.976 53 S CB 0.542 63.770 63.200 0.047 0.000 0.921 53 S HN 0.775 nan 8.310 nan 0.000 0.516 54 S N 0.596 116.293 115.700 -0.005 0.000 2.578 54 S HA 0.428 4.898 4.470 -0.000 0.000 0.301 54 S C 0.664 175.279 174.600 0.025 0.000 1.091 54 S CA -0.593 57.622 58.200 0.024 0.000 1.032 54 S CB 1.690 64.904 63.200 0.022 0.000 1.064 54 S HN 0.048 nan 8.310 nan 0.000 0.508 55 Q N 1.711 121.545 119.800 0.056 0.000 2.119 55 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 55 Q C 2.153 178.179 176.000 0.043 0.000 0.972 55 Q CA 1.905 57.747 55.803 0.066 0.000 0.847 55 Q CB -0.208 28.571 28.738 0.068 0.000 0.903 55 Q HN 0.947 nan 8.270 nan 0.000 0.433 56 R N -0.437 120.082 120.500 0.032 0.000 2.092 56 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 56 R C 2.392 178.703 176.300 0.018 0.000 1.119 56 R CA 1.361 57.480 56.100 0.032 0.000 0.970 56 R CB -0.676 29.645 30.300 0.035 0.000 0.864 56 R HN 0.193 nan 8.270 nan 0.000 0.440 57 L N 0.557 121.776 121.223 -0.006 0.000 2.072 57 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 57 L C 2.619 179.424 176.870 -0.109 0.000 1.079 57 L CA 1.111 55.919 54.840 -0.054 0.000 0.752 57 L CB -0.401 41.602 42.059 -0.093 0.000 0.906 57 L HN 0.165 nan 8.230 nan 0.000 0.436 58 I N 0.664 121.175 120.570 -0.098 0.000 2.226 58 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 58 I C 2.657 178.705 176.117 -0.116 0.000 1.100 58 I CA 1.522 62.744 61.300 -0.131 0.000 1.374 58 I CB -0.314 37.634 38.000 -0.085 0.000 1.057 58 I HN 0.345 nan 8.210 nan 0.000 0.413 59 K N 0.925 121.307 120.400 -0.029 0.000 2.152 59 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 59 K C 1.763 178.320 176.600 -0.073 0.000 1.048 59 K CA 1.509 57.790 56.287 -0.010 0.000 0.933 59 K CB -0.331 32.258 32.500 0.148 0.000 0.721 59 K HN 0.360 nan 8.250 nan 0.000 0.447 60 E N 0.859 121.038 120.200 -0.036 0.000 2.046 60 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 60 E C 2.238 178.828 176.600 -0.017 0.000 0.982 60 E CA 0.873 57.290 56.400 0.028 0.000 0.800 60 E CB -0.172 29.564 29.700 0.060 0.000 0.756 60 E HN 0.486 nan 8.360 nan 0.000 0.449 61 A N 0.698 123.325 122.820 -0.322 0.000 1.997 61 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 61 A C 2.238 179.671 177.584 -0.251 0.000 1.172 61 A CA 1.358 52.982 52.037 -0.688 0.000 0.645 61 A CB -0.842 17.787 19.000 -0.619 0.000 0.813 61 A HN 0.379 nan 8.150 nan 0.000 0.454 62 C N 0.203 119.387 119.300 -0.193 0.000 2.576 62 C HA 0.092 4.552 4.460 -0.000 0.000 0.267 62 C C 0.847 175.791 174.990 -0.077 0.000 1.364 62 C CA -0.281 58.611 59.018 -0.210 0.000 1.723 62 C CB -1.491 25.850 27.740 -0.665 0.000 1.778 62 C HN 0.543 nan 8.230 nan 0.000 0.572 63 D N 1.351 121.796 120.400 0.075 0.000 2.374 63 D HA 0.034 4.674 4.640 -0.000 0.000 0.240 63 D C 0.987 177.339 176.300 0.086 0.000 1.229 63 D CA 0.224 54.286 54.000 0.104 0.000 0.895 63 D CB 0.290 41.168 40.800 0.130 0.000 1.046 63 D HN 0.434 nan 8.370 nan 0.000 0.498 64 E N 1.096 121.316 120.200 0.033 0.000 2.463 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 64 E C 1.603 178.167 176.600 -0.061 0.000 1.045 64 E CA 0.574 56.965 56.400 -0.014 0.000 0.872 64 E CB 0.266 29.961 29.700 -0.009 0.000 0.797 64 E HN 0.501 nan 8.360 nan 0.000 0.538 65 S N -0.200 115.463 115.700 -0.062 0.000 2.470 65 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 65 S C 1.752 176.239 174.600 -0.188 0.000 1.006 65 S CA 0.139 58.281 58.200 -0.097 0.000 0.934 65 S CB 0.238 63.399 63.200 -0.066 0.000 0.778 65 S HN 0.149 nan 8.310 nan 0.000 0.517 66 R N -0.588 119.748 120.500 -0.273 0.000 2.140 66 R HA 0.407 4.747 4.340 -0.000 0.000 0.200 66 R C -0.625 175.159 176.300 -0.859 0.000 1.069 66 R CA 0.357 56.092 56.100 -0.609 0.000 1.088 66 R CB 0.230 30.055 30.300 -0.791 0.000 1.012 66 R HN 0.380 nan 8.270 nan 0.000 0.500 67 F N 0.399 120.238 119.950 -0.185 0.000 2.546 67 F HA 0.390 4.917 4.527 -0.000 0.000 0.320 67 F C -0.144 175.455 175.800 -0.334 0.000 1.076 67 F CA -1.310 56.519 58.000 -0.286 0.000 0.928 67 F CB 1.464 40.339 39.000 -0.208 0.000 1.189 67 F HN -0.218 nan 8.300 nan 0.000 0.465 68 D N 0.970 121.134 120.400 -0.393 0.000 2.423 68 D HA 0.219 4.859 4.640 -0.000 0.000 0.235 68 D C -1.016 175.156 176.300 -0.215 0.000 1.011 68 D CA -0.903 52.881 54.000 -0.359 0.000 0.963 68 D CB 1.894 42.406 40.800 -0.480 0.000 1.349 68 D HN 0.531 nan 8.370 nan 0.000 0.508 69 K N 1.650 122.012 120.400 -0.064 0.000 2.451 69 K HA 0.061 4.381 4.320 -0.000 0.000 0.280 69 K C -0.452 176.273 176.600 0.208 0.000 1.020 69 K CA -0.119 56.169 56.287 0.001 0.000 1.008 69 K CB 0.260 32.670 32.500 -0.150 0.000 0.917 69 K HN 0.256 nan 8.250 nan 0.000 0.478 70 N N 3.820 122.625 118.700 0.175 0.000 2.443 70 N HA 0.231 4.971 4.740 -0.000 0.000 0.295 70 N C -1.195 174.191 175.510 -0.207 0.000 1.076 70 N CA -0.689 52.493 53.050 0.220 0.000 0.919 70 N CB 0.839 39.489 38.487 0.272 0.000 1.176 70 N HN 0.541 nan 8.380 nan 0.000 0.487 71 L N 2.686 123.578 121.223 -0.551 0.000 2.334 71 L HA 0.258 4.598 4.340 -0.000 0.000 0.286 71 L C 0.715 177.384 176.870 -0.335 0.000 1.108 71 L CA -0.650 53.812 54.840 -0.631 0.000 0.875 71 L CB -0.203 41.234 42.059 -1.037 0.000 1.246 71 L HN 0.625 nan 8.230 nan 0.000 0.439 72 S N 1.048 116.592 115.700 -0.261 0.000 2.572 72 S HA -0.057 4.413 4.470 -0.000 0.000 0.267 72 S C 0.963 175.411 174.600 -0.253 0.000 1.361 72 S CA -0.379 57.702 58.200 -0.200 0.000 1.009 72 S CB 1.188 64.289 63.200 -0.164 0.000 0.888 72 S HN 0.611 nan 8.310 nan 0.000 0.553 73 Q N 1.474 121.123 119.800 -0.251 0.000 2.152 73 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 73 Q C 2.290 177.967 176.000 -0.538 0.000 0.985 73 Q CA 2.408 57.947 55.803 -0.440 0.000 0.863 73 Q CB -1.252 27.276 28.738 -0.350 0.000 0.904 73 Q HN 0.932 nan 8.270 nan 0.000 0.422 74 A N -0.062 122.629 122.820 -0.214 0.000 1.908 74 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 74 A C 2.082 179.626 177.584 -0.066 0.000 1.181 74 A CA 1.526 53.546 52.037 -0.028 0.000 0.627 74 A CB -0.733 18.290 19.000 0.039 0.000 0.818 74 A HN 0.450 nan 8.150 nan 0.000 0.445 75 L N -1.162 119.961 121.223 -0.167 0.000 2.156 75 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 75 L C 2.499 179.209 176.870 -0.267 0.000 1.095 75 L CA 1.440 56.152 54.840 -0.214 0.000 0.770 75 L CB -0.512 41.337 42.059 -0.351 0.000 0.914 75 L HN 0.405 nan 8.230 nan 0.000 0.439 76 K N -0.250 119.953 120.400 -0.329 0.000 2.057 76 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 76 K C 2.027 178.492 176.600 -0.224 0.000 1.049 76 K CA 1.320 57.410 56.287 -0.329 0.000 0.931 76 K CB -0.135 32.126 32.500 -0.399 0.000 0.714 76 K HN 0.058 nan 8.250 nan 0.000 0.440 77 F N 0.548 120.431 119.950 -0.112 0.000 2.146 77 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 77 F C 2.234 177.958 175.800 -0.126 0.000 1.096 77 F CA 0.616 58.566 58.000 -0.085 0.000 1.275 77 F CB -0.910 38.048 39.000 -0.070 0.000 1.008 77 F HN -0.242 nan 8.300 nan 0.000 0.480 78 V N 0.244 120.123 119.914 -0.057 0.000 2.594 78 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 78 V C 2.473 178.130 176.094 -0.727 0.000 1.069 78 V CA 1.772 63.775 62.300 -0.495 0.000 1.082 78 V CB -0.730 30.965 31.823 -0.213 0.000 0.680 78 V HN 0.259 nan 8.190 nan 0.000 0.469 79 R N 0.262 120.543 120.500 -0.365 0.000 2.237 79 R HA -0.146 4.194 4.340 -0.000 0.000 0.219 79 R C 1.703 177.844 176.300 -0.265 0.000 1.080 79 R CA 1.271 57.170 56.100 -0.335 0.000 0.995 79 R CB -0.307 29.830 30.300 -0.271 0.000 0.875 79 R HN 0.462 nan 8.270 nan 0.000 0.462 80 D N 0.173 120.489 120.400 -0.140 0.000 2.271 80 D HA -0.195 4.444 4.640 -0.000 0.000 0.207 80 D C 1.164 177.536 176.300 0.120 0.000 0.983 80 D CA 1.483 55.525 54.000 0.069 0.000 0.878 80 D CB -0.008 40.992 40.800 0.335 0.000 0.920 80 D HN 0.571 nan 8.370 nan 0.000 0.479 81 F N -2.569 117.421 119.950 0.067 0.000 2.789 81 F HA 0.572 5.099 4.527 -0.000 0.000 0.320 81 F C 1.653 177.524 175.800 0.118 0.000 1.079 81 F CA -0.319 57.721 58.000 0.066 0.000 1.205 81 F CB 0.084 39.049 39.000 -0.058 0.000 1.046 81 F HN -0.121 nan 8.300 nan 0.000 0.586 82 A N 0.999 123.716 122.820 -0.171 0.000 2.308 82 A HA 0.592 4.912 4.320 -0.000 0.000 0.217 82 A C 1.868 179.185 177.584 -0.444 0.000 1.216 82 A CA 0.457 52.443 52.037 -0.085 0.000 0.864 82 A CB -1.210 17.728 19.000 -0.103 0.000 0.902 82 A HN 0.666 nan 8.150 nan 0.000 0.499 83 G N 1.573 109.821 108.800 -0.919 0.000 2.629 83 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.335 83 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.335 83 G C 0.329 174.866 174.900 -0.605 0.000 1.347 83 G CA 0.789 45.102 45.100 -1.312 0.000 0.979 83 G HN 0.910 nan 8.290 nan 0.000 0.534 84 D N 1.608 121.756 120.400 -0.420 0.000 2.676 84 D HA 0.427 5.067 4.640 -0.000 0.000 0.239 84 D C 1.192 177.507 176.300 0.026 0.000 1.213 84 D CA 0.733 54.673 54.000 -0.100 0.000 0.835 84 D CB -0.673 40.139 40.800 0.021 0.000 1.009 84 D HN 0.774 nan 8.370 nan 0.000 0.479 85 G N -0.115 108.682 108.800 -0.005 0.000 2.750 85 G HA2 0.105 4.065 3.960 -0.000 0.000 0.250 85 G HA3 0.105 4.065 3.960 -0.000 0.000 0.250 85 G C 0.964 175.933 174.900 0.115 0.000 1.230 85 G CA -0.640 44.518 45.100 0.097 0.000 0.883 85 G HN 0.313 nan 8.290 nan 0.000 0.573 86 L N -0.770 120.532 121.223 0.132 0.000 2.275 86 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 86 L C 2.303 179.332 176.870 0.264 0.000 1.119 86 L CA 0.620 55.612 54.840 0.253 0.000 0.790 86 L CB -0.211 41.960 42.059 0.186 0.000 0.919 86 L HN 0.547 nan 8.230 nan 0.000 0.443 87 F N 0.293 120.225 119.950 -0.031 0.000 2.569 87 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 87 F C 2.049 177.768 175.800 -0.136 0.000 1.115 87 F CA 1.287 59.240 58.000 -0.077 0.000 1.450 87 F CB 0.160 39.094 39.000 -0.110 0.000 1.107 87 F HN 0.007 nan 8.300 nan 0.000 0.563 88 T N -2.291 112.184 114.554 -0.132 0.000 3.200 88 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 88 T C 0.227 174.717 174.700 -0.350 0.000 1.009 88 T CA 0.120 62.041 62.100 -0.298 0.000 0.907 88 T CB -0.697 68.036 68.868 -0.226 0.000 1.120 88 T HN 0.108 nan 8.240 nan 0.000 0.534 89 S N 0.075 115.622 115.700 -0.254 0.000 2.549 89 S HA 0.675 5.144 4.470 -0.000 0.000 0.297 89 S C -0.510 173.889 174.600 -0.336 0.000 1.115 89 S CA -1.189 56.875 58.200 -0.227 0.000 1.059 89 S CB 0.702 63.929 63.200 0.045 0.000 1.046 89 S HN 0.480 nan 8.310 nan 0.000 0.506 90 W N 1.430 122.632 121.300 -0.163 0.000 2.170 90 W HA 0.193 4.853 4.660 -0.000 0.000 0.342 90 W C 1.698 178.074 176.519 -0.237 0.000 1.294 90 W CA -0.139 57.086 57.345 -0.200 0.000 1.246 90 W CB -0.053 29.227 29.460 -0.300 0.000 1.156 90 W HN 0.753 nan 8.180 nan 0.000 0.572 91 T N 0.797 115.327 114.554 -0.040 0.000 2.737 91 T HA -0.294 4.056 4.350 -0.000 0.000 0.269 91 T C 1.445 176.190 174.700 0.074 0.000 1.040 91 T CA 1.979 63.877 62.100 -0.336 0.000 1.142 91 T CB -0.363 68.308 68.868 -0.329 0.000 0.861 91 T HN 0.550 nan 8.240 nan 0.000 0.456 92 H N 0.359 119.488 119.070 0.099 0.000 2.526 92 H HA 0.362 4.918 4.556 -0.000 0.000 0.274 92 H C 0.464 175.885 175.328 0.155 0.000 0.999 92 H CA -0.154 55.967 56.048 0.121 0.000 1.157 92 H CB -0.209 29.588 29.762 0.059 0.000 1.407 92 H HN 0.374 nan 8.280 nan 0.000 0.568 93 E N 2.194 122.337 120.200 -0.094 0.000 2.324 93 E HA 0.026 4.376 4.350 -0.000 0.000 0.271 93 E C 0.554 177.244 176.600 0.149 0.000 1.028 93 E CA -0.253 56.153 56.400 0.010 0.000 0.890 93 E CB 0.894 30.648 29.700 0.091 0.000 1.004 93 E HN 0.264 nan 8.360 nan 0.000 0.431 94 K N 2.887 123.359 120.400 0.121 0.000 2.052 94 K HA -0.281 4.039 4.320 -0.000 0.000 0.215 94 K C 1.422 178.115 176.600 0.155 0.000 1.053 94 K CA 2.325 58.694 56.287 0.137 0.000 0.934 94 K CB -0.142 32.417 32.500 0.099 0.000 0.717 94 K HN 0.559 nan 8.250 nan 0.000 0.450 95 N N -0.647 118.140 118.700 0.146 0.000 2.430 95 N HA -0.197 4.542 4.740 -0.000 0.000 0.186 95 N C 1.335 176.944 175.510 0.165 0.000 1.032 95 N CA 0.735 53.869 53.050 0.140 0.000 0.893 95 N CB -0.081 38.487 38.487 0.136 0.000 0.957 95 N HN 0.342 nan 8.380 nan 0.000 0.442 96 W N 2.249 123.593 121.300 0.073 0.000 2.380 96 W HA -0.113 4.547 4.660 -0.000 0.000 0.317 96 W C 2.343 178.932 176.519 0.117 0.000 1.196 96 W CA 1.215 58.606 57.345 0.078 0.000 1.307 96 W CB -0.234 29.252 29.460 0.043 0.000 1.157 96 W HN -0.201 nan 8.180 nan 0.000 0.483 97 K N 1.138 121.572 120.400 0.056 0.000 2.057 97 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 97 K C 2.183 178.697 176.600 -0.144 0.000 1.050 97 K CA 2.005 58.178 56.287 -0.190 0.000 0.935 97 K CB -0.623 31.991 32.500 0.191 0.000 0.715 97 K HN 0.113 nan 8.250 nan 0.000 0.439 98 K N -0.491 119.896 120.400 -0.023 0.000 2.103 98 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 98 K C 1.752 178.336 176.600 -0.028 0.000 1.048 98 K CA 1.427 57.713 56.287 -0.001 0.000 0.930 98 K CB -0.165 32.360 32.500 0.041 0.000 0.716 98 K HN 0.223 nan 8.250 nan 0.000 0.444 99 A N -0.194 122.591 122.820 -0.058 0.000 1.943 99 A HA -0.107 4.213 4.320 -0.000 0.000 0.213 99 A C 1.835 179.375 177.584 -0.074 0.000 1.181 99 A CA 1.229 53.253 52.037 -0.022 0.000 0.653 99 A CB -0.698 18.325 19.000 0.039 0.000 0.833 99 A HN 0.579 nan 8.150 nan 0.000 0.451 100 H N 0.651 119.475 119.070 -0.410 0.000 2.390 100 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 100 H C 1.826 177.027 175.328 -0.211 0.000 1.106 100 H CA 2.419 58.195 56.048 -0.453 0.000 1.297 100 H CB -0.257 28.857 29.762 -1.081 0.000 1.375 100 H HN 0.636 nan 8.280 nan 0.000 0.509 101 N N -0.501 118.110 118.700 -0.149 0.000 2.173 101 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 101 N C 1.650 177.106 175.510 -0.090 0.000 1.025 101 N CA 1.063 54.047 53.050 -0.111 0.000 0.852 101 N CB 0.080 38.549 38.487 -0.030 0.000 0.998 101 N HN 0.258 nan 8.380 nan 0.000 0.427 102 I N 0.866 121.408 120.570 -0.048 0.000 3.010 102 I HA -0.177 3.993 4.170 -0.000 0.000 0.271 102 I C 1.057 177.165 176.117 -0.015 0.000 1.293 102 I CA 1.020 62.309 61.300 -0.018 0.000 1.452 102 I CB 0.034 38.046 38.000 0.020 0.000 1.082 102 I HN 0.224 nan 8.210 nan 0.000 0.484 103 L N -1.778 119.433 121.223 -0.020 0.000 2.948 103 L HA 0.102 4.442 4.340 -0.000 0.000 0.259 103 L C 1.866 178.778 176.870 0.070 0.000 1.136 103 L CA -0.066 54.799 54.840 0.041 0.000 0.959 103 L CB 0.017 42.189 42.059 0.188 0.000 1.370 103 L HN 0.085 nan 8.230 nan 0.000 0.552 104 L N 2.030 123.227 121.223 -0.043 0.000 2.042 104 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 104 L C -0.522 176.371 176.870 0.037 0.000 1.076 104 L CA 2.125 56.961 54.840 -0.006 0.000 0.749 104 L CB -0.932 40.991 42.059 -0.227 0.000 0.893 104 L HN 0.082 nan 8.230 nan 0.000 0.432 105 P HA -0.110 nan 4.420 nan 0.000 0.218 105 P C 1.605 178.770 177.300 -0.225 0.000 1.148 105 P CA 1.438 64.443 63.100 -0.159 0.000 0.822 105 P CB -0.072 31.479 31.700 -0.248 0.000 0.784 106 S N -1.698 113.810 115.700 -0.321 0.000 2.528 106 S HA -0.062 4.408 4.470 -0.000 0.000 0.244 106 S C 0.726 174.954 174.600 -0.620 0.000 0.982 106 S CA 0.959 58.892 58.200 -0.447 0.000 0.953 106 S CB -0.941 61.971 63.200 -0.480 0.000 0.754 106 S HN 0.206 nan 8.310 nan 0.000 0.529 107 F N 1.044 121.022 119.950 0.048 0.000 2.688 107 F HA 0.265 4.792 4.527 -0.000 0.000 0.310 107 F C 1.197 177.025 175.800 0.047 0.000 1.098 107 F CA -0.675 57.400 58.000 0.126 0.000 1.228 107 F CB -0.206 38.873 39.000 0.131 0.000 1.042 107 F HN 0.005 nan 8.300 nan 0.000 0.557 108 S N -0.316 115.415 115.700 0.052 0.000 2.576 108 S HA -0.035 4.434 4.470 -0.000 0.000 0.272 108 S C 1.295 175.872 174.600 -0.038 0.000 1.352 108 S CA -0.362 57.835 58.200 -0.006 0.000 1.021 108 S CB 1.068 64.225 63.200 -0.072 0.000 0.887 108 S HN 0.354 nan 8.310 nan 0.000 0.542 109 Q N 0.366 120.145 119.800 -0.034 0.000 2.135 109 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 109 Q C 2.255 178.152 176.000 -0.171 0.000 0.981 109 Q CA 1.895 57.664 55.803 -0.056 0.000 0.856 109 Q CB -0.327 28.392 28.738 -0.032 0.000 0.902 109 Q HN 0.842 nan 8.270 nan 0.000 0.425 110 Q N -0.762 118.928 119.800 -0.184 0.000 2.167 110 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 110 Q C 1.716 177.533 176.000 -0.305 0.000 0.970 110 Q CA 1.554 57.215 55.803 -0.236 0.000 0.855 110 Q CB -0.384 28.245 28.738 -0.183 0.000 0.911 110 Q HN 0.461 nan 8.270 nan 0.000 0.438 111 A N -0.469 122.144 122.820 -0.344 0.000 1.969 111 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 111 A C 1.869 178.956 177.584 -0.827 0.000 1.169 111 A CA 1.399 53.070 52.037 -0.610 0.000 0.635 111 A CB -0.400 18.240 19.000 -0.601 0.000 0.810 111 A HN 0.331 nan 8.150 nan 0.000 0.445 112 M N -0.124 119.240 119.600 -0.394 0.000 2.149 112 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 112 M C 1.876 178.084 176.300 -0.153 0.000 1.064 112 M CA 1.642 56.852 55.300 -0.151 0.000 1.102 112 M CB -1.122 31.478 32.600 0.000 0.000 1.369 112 M HN 0.399 nan 8.290 nan 0.000 0.408 113 K N -0.550 119.645 120.400 -0.341 0.000 2.148 113 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 113 K C 2.080 178.587 176.600 -0.155 0.000 1.050 113 K CA 1.192 57.245 56.287 -0.390 0.000 0.942 113 K CB -0.446 31.677 32.500 -0.628 0.000 0.724 113 K HN 0.462 nan 8.250 nan 0.000 0.446 114 G N -0.043 108.615 108.800 -0.238 0.000 2.422 114 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 114 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 114 G C 0.981 175.864 174.900 -0.029 0.000 1.140 114 G CA 0.565 45.559 45.100 -0.176 0.000 0.775 114 G HN 0.192 nan 8.290 nan 0.000 0.545 115 Y N -0.079 120.224 120.300 0.004 0.000 2.395 115 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 115 Y C 2.432 178.357 175.900 0.041 0.000 1.123 115 Y CA -0.009 58.100 58.100 0.015 0.000 1.227 115 Y CB -0.891 37.559 38.460 -0.018 0.000 1.012 115 Y HN 0.351 nan 8.280 nan 0.000 0.552 116 H N 0.201 119.372 119.070 0.168 0.000 2.319 116 H HA -0.218 4.337 4.556 -0.000 0.000 0.297 116 H C 2.144 177.565 175.328 0.154 0.000 1.097 116 H CA 1.688 57.859 56.048 0.206 0.000 1.285 116 H CB -0.034 29.898 29.762 0.283 0.000 1.368 116 H HN 0.316 nan 8.280 nan 0.000 0.495 117 A N 1.103 124.032 122.820 0.182 0.000 1.883 117 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 117 A C 2.753 180.358 177.584 0.035 0.000 1.186 117 A CA 1.921 54.024 52.037 0.111 0.000 0.624 117 A CB -0.810 18.259 19.000 0.115 0.000 0.822 117 A HN 0.483 nan 8.150 nan 0.000 0.444 118 M N -1.028 118.607 119.600 0.057 0.000 2.279 118 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 118 M C 2.261 178.573 176.300 0.020 0.000 1.062 118 M CA 1.388 56.716 55.300 0.048 0.000 1.099 118 M CB -0.460 32.187 32.600 0.078 0.000 1.394 118 M HN 0.440 nan 8.290 nan 0.000 0.426 119 M N -0.747 118.838 119.600 -0.025 0.000 2.156 119 M HA -0.138 4.341 4.480 -0.000 0.000 0.264 119 M C 2.188 178.434 176.300 -0.091 0.000 1.067 119 M CA 1.144 56.405 55.300 -0.064 0.000 1.131 119 M CB -0.497 32.033 32.600 -0.118 0.000 1.368 119 M HN 0.108 nan 8.290 nan 0.000 0.416 120 V N 0.958 120.784 119.914 -0.147 0.000 2.332 120 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 120 V C 2.235 178.294 176.094 -0.058 0.000 1.055 120 V CA 2.181 64.413 62.300 -0.112 0.000 1.038 120 V CB -0.844 30.926 31.823 -0.088 0.000 0.651 120 V HN 0.526 nan 8.190 nan 0.000 0.450 121 D N 0.398 120.781 120.400 -0.028 0.000 2.106 121 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 121 D C 2.024 178.315 176.300 -0.014 0.000 0.997 121 D CA 1.822 55.817 54.000 -0.009 0.000 0.834 121 D CB -0.052 40.758 40.800 0.018 0.000 0.956 121 D HN 0.323 nan 8.370 nan 0.000 0.448 122 I N 1.394 121.973 120.570 0.016 0.000 2.315 122 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 122 I C 2.748 178.839 176.117 -0.044 0.000 1.117 122 I CA 0.844 62.176 61.300 0.053 0.000 1.404 122 I CB -1.780 36.305 38.000 0.143 0.000 1.071 122 I HN -0.010 nan 8.210 nan 0.000 0.419 123 A N 0.745 123.525 122.820 -0.067 0.000 1.940 123 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 123 A C 2.592 180.055 177.584 -0.203 0.000 1.176 123 A CA 1.749 53.710 52.037 -0.126 0.000 0.631 123 A CB -0.925 18.020 19.000 -0.091 0.000 0.814 123 A HN 0.254 nan 8.150 nan 0.000 0.446 124 V N -0.125 119.687 119.914 -0.171 0.000 2.453 124 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 124 V C 2.602 178.526 176.094 -0.284 0.000 1.048 124 V CA 2.066 64.250 62.300 -0.194 0.000 1.049 124 V CB -0.781 30.968 31.823 -0.123 0.000 0.672 124 V HN 0.635 nan 8.190 nan 0.000 0.457 125 Q N -0.703 118.902 119.800 -0.324 0.000 2.135 125 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 125 Q C 2.264 177.703 176.000 -0.934 0.000 0.981 125 Q CA 1.982 57.472 55.803 -0.522 0.000 0.856 125 Q CB -0.317 28.165 28.738 -0.427 0.000 0.902 125 Q HN 0.567 nan 8.270 nan 0.000 0.425 126 L N -0.037 120.606 121.223 -0.967 0.000 2.005 126 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 126 L C 2.161 178.546 176.870 -0.809 0.000 1.072 126 L CA 1.336 55.541 54.840 -1.059 0.000 0.744 126 L CB -0.450 41.172 42.059 -0.729 0.000 0.895 126 L HN -0.054 nan 8.230 nan 0.000 0.433 127 V N -0.070 119.544 119.914 -0.501 0.000 2.287 127 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 127 V C 2.614 178.664 176.094 -0.074 0.000 1.053 127 V CA 2.171 64.357 62.300 -0.189 0.000 1.027 127 V CB -0.864 30.833 31.823 -0.210 0.000 0.646 127 V HN 0.573 nan 8.190 nan 0.000 0.447 128 Q N -0.187 119.493 119.800 -0.200 0.000 2.112 128 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 128 Q C 2.421 178.365 176.000 -0.094 0.000 0.987 128 Q CA 2.063 57.783 55.803 -0.139 0.000 0.858 128 Q CB -0.307 28.326 28.738 -0.174 0.000 0.905 128 Q HN 0.605 nan 8.270 nan 0.000 0.420 129 K N -0.017 120.268 120.400 -0.191 0.000 2.009 129 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 129 K C 1.752 178.449 176.600 0.162 0.000 1.049 129 K CA 1.559 57.812 56.287 -0.057 0.000 0.929 129 K CB -0.065 32.377 32.500 -0.097 0.000 0.714 129 K HN 0.223 nan 8.250 nan 0.000 0.440 130 W N 1.857 123.090 121.300 -0.112 0.000 2.388 130 W HA -0.068 4.592 4.660 -0.000 0.000 0.294 130 W C 2.014 178.550 176.519 0.028 0.000 1.212 130 W CA 0.373 57.623 57.345 -0.159 0.000 1.271 130 W CB -0.756 28.413 29.460 -0.484 0.000 1.126 130 W HN 0.194 nan 8.180 nan 0.000 0.535 131 E N 0.127 120.571 120.200 0.407 0.000 2.171 131 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 131 E C 1.788 178.470 176.600 0.136 0.000 0.997 131 E CA 1.291 57.861 56.400 0.284 0.000 0.810 131 E CB -0.351 29.432 29.700 0.138 0.000 0.738 131 E HN 0.373 nan 8.360 nan 0.000 0.467 132 R N -0.189 120.367 120.500 0.093 0.000 2.334 132 R HA 0.227 4.567 4.340 -0.000 0.000 0.216 132 R C 0.541 176.855 176.300 0.022 0.000 0.905 132 R CA -0.191 55.932 56.100 0.038 0.000 1.064 132 R CB 0.336 30.642 30.300 0.010 0.000 1.046 132 R HN 0.019 nan 8.270 nan 0.000 0.508 133 L N 1.846 123.084 121.223 0.026 0.000 2.397 133 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 133 L C 0.400 177.254 176.870 -0.027 0.000 1.148 133 L CA -0.261 54.566 54.840 -0.022 0.000 0.825 133 L CB 0.418 42.434 42.059 -0.072 0.000 1.117 133 L HN 0.185 nan 8.230 nan 0.000 0.456 134 N N 1.324 120.000 118.700 -0.040 0.000 2.381 134 N HA 0.093 4.833 4.740 -0.000 0.000 0.254 134 N C 0.840 176.320 175.510 -0.049 0.000 1.264 134 N CA 0.148 53.177 53.050 -0.035 0.000 0.942 134 N CB 0.915 39.383 38.487 -0.032 0.000 1.190 134 N HN 0.727 nan 8.380 nan 0.000 0.495 135 A N 0.693 123.490 122.820 -0.040 0.000 1.940 135 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 135 A C 1.078 178.628 177.584 -0.057 0.000 1.176 135 A CA 1.588 53.597 52.037 -0.046 0.000 0.631 135 A CB -0.484 18.497 19.000 -0.031 0.000 0.814 135 A HN 0.793 nan 8.150 nan 0.000 0.446 136 D N -0.032 120.340 120.400 -0.047 0.000 2.395 136 D HA 0.063 4.703 4.640 -0.000 0.000 0.250 136 D C -0.050 176.219 176.300 -0.052 0.000 1.203 136 D CA 0.249 54.225 54.000 -0.039 0.000 0.872 136 D CB -0.204 40.582 40.800 -0.025 0.000 0.941 136 D HN 0.585 nan 8.370 nan 0.000 0.504 137 E N 0.190 120.336 120.200 -0.091 0.000 2.340 137 E HA 0.254 4.604 4.350 -0.000 0.000 0.273 137 E C -0.296 176.194 176.600 -0.184 0.000 0.891 137 E CA -0.876 55.436 56.400 -0.146 0.000 0.757 137 E CB 1.998 31.601 29.700 -0.162 0.000 1.231 137 E HN 0.306 nan 8.360 nan 0.000 0.439 138 H N 0.664 119.601 119.070 -0.222 0.000 2.812 138 H HA 0.606 5.162 4.556 -0.000 0.000 0.355 138 H C -0.732 174.424 175.328 -0.286 0.000 1.207 138 H CA -1.074 54.793 56.048 -0.302 0.000 1.217 138 H CB 1.000 30.611 29.762 -0.251 0.000 1.874 138 H HN 0.325 nan 8.280 nan 0.000 0.581 139 I N 1.154 121.581 120.570 -0.238 0.000 2.354 139 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 139 I C -0.067 175.953 176.117 -0.161 0.000 0.989 139 I CA -0.439 60.642 61.300 -0.365 0.000 1.188 139 I CB 1.685 39.187 38.000 -0.830 0.000 1.342 139 I HN 0.460 nan 8.210 nan 0.000 0.457 140 E N 5.287 125.433 120.200 -0.091 0.000 2.052 140 E HA 0.113 4.463 4.350 -0.000 0.000 0.283 140 E C 0.637 177.188 176.600 -0.082 0.000 1.071 140 E CA -0.259 56.101 56.400 -0.066 0.000 0.851 140 E CB 1.323 31.015 29.700 -0.014 0.000 1.066 140 E HN 0.463 nan 8.360 nan 0.000 0.396 141 V N 5.792 125.583 119.914 -0.204 0.000 2.229 141 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 141 V C -0.935 175.164 176.094 0.007 0.000 1.042 141 V CA 1.544 63.760 62.300 -0.139 0.000 1.000 141 V CB -1.154 30.436 31.823 -0.389 0.000 0.637 141 V HN 0.600 nan 8.190 nan 0.000 0.446 142 P HA -0.134 nan 4.420 nan 0.000 0.218 142 P C 1.383 178.691 177.300 0.013 0.000 1.148 142 P CA 1.346 64.441 63.100 -0.009 0.000 0.822 142 P CB 0.039 31.703 31.700 -0.061 0.000 0.784 143 E N -0.098 120.105 120.200 0.005 0.000 2.058 143 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 143 E C 1.843 178.456 176.600 0.023 0.000 0.997 143 E CA 1.392 57.797 56.400 0.008 0.000 0.801 143 E CB -0.793 28.909 29.700 0.003 0.000 0.746 143 E HN 0.231 nan 8.360 nan 0.000 0.450 144 D N -0.776 119.683 120.400 0.098 0.000 2.183 144 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 144 D C 1.698 178.083 176.300 0.141 0.000 0.969 144 D CA 0.683 54.792 54.000 0.181 0.000 0.842 144 D CB 0.024 41.090 40.800 0.443 0.000 0.957 144 D HN 0.116 nan 8.370 nan 0.000 0.484 145 M N 0.245 119.924 119.600 0.132 0.000 2.175 145 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 145 M C 2.083 178.432 176.300 0.081 0.000 1.063 145 M CA 1.042 56.410 55.300 0.113 0.000 1.119 145 M CB -1.301 31.364 32.600 0.109 0.000 1.377 145 M HN -0.090 nan 8.290 nan 0.000 0.415 146 T N 0.300 114.885 114.554 0.052 0.000 2.867 146 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 146 T C 2.009 176.663 174.700 -0.076 0.000 1.057 146 T CA 1.046 63.180 62.100 0.057 0.000 1.136 146 T CB -0.103 68.799 68.868 0.057 0.000 0.874 146 T HN 0.378 nan 8.240 nan 0.000 0.466 147 R N 0.342 120.725 120.500 -0.195 0.000 2.073 147 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 147 R C 2.475 178.561 176.300 -0.355 0.000 1.134 147 R CA 1.145 56.960 56.100 -0.475 0.000 0.952 147 R CB -0.603 29.093 30.300 -1.005 0.000 0.850 147 R HN 0.304 nan 8.270 nan 0.000 0.433 148 L N 0.933 122.114 121.223 -0.070 0.000 2.005 148 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 148 L C 2.539 179.477 176.870 0.114 0.000 1.072 148 L CA 2.298 57.240 54.840 0.170 0.000 0.744 148 L CB -0.668 41.520 42.059 0.214 0.000 0.895 148 L HN 0.288 nan 8.230 nan 0.000 0.433 149 T N -1.997 112.624 114.554 0.112 0.000 2.746 149 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 149 T C 1.879 176.649 174.700 0.118 0.000 1.039 149 T CA 1.489 63.697 62.100 0.181 0.000 1.142 149 T CB -0.787 68.234 68.868 0.254 0.000 0.866 149 T HN 0.308 nan 8.240 nan 0.000 0.444 150 L N 1.805 122.955 121.223 -0.121 0.000 2.027 150 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 150 L C 1.913 178.675 176.870 -0.180 0.000 1.074 150 L CA 1.985 56.542 54.840 -0.471 0.000 0.745 150 L CB -0.973 40.549 42.059 -0.895 0.000 0.898 150 L HN 0.086 nan 8.230 nan 0.000 0.433 151 D N -1.080 119.300 120.400 -0.035 0.000 2.144 151 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 151 D C 2.061 178.489 176.300 0.213 0.000 0.984 151 D CA 1.650 55.760 54.000 0.182 0.000 0.834 151 D CB -0.163 40.734 40.800 0.161 0.000 0.955 151 D HN 0.389 nan 8.370 nan 0.000 0.465 152 T N 0.574 115.239 114.554 0.185 0.000 2.674 152 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 152 T C 1.930 176.798 174.700 0.280 0.000 1.039 152 T CA 0.525 62.754 62.100 0.216 0.000 1.150 152 T CB -0.284 68.713 68.868 0.216 0.000 0.864 152 T HN 0.056 nan 8.240 nan 0.000 0.427 153 I N 1.834 122.575 120.570 0.285 0.000 2.286 153 I HA -0.007 4.163 4.170 -0.000 0.000 0.248 153 I C 2.439 178.738 176.117 0.304 0.000 1.115 153 I CA 1.020 62.456 61.300 0.226 0.000 1.392 153 I CB -0.971 37.116 38.000 0.145 0.000 1.065 153 I HN 0.268 nan 8.210 nan 0.000 0.418 154 G N 0.084 109.134 108.800 0.418 0.000 2.402 154 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 154 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 154 G C 1.599 176.694 174.900 0.325 0.000 1.162 154 G CA 0.986 46.414 45.100 0.547 0.000 0.777 154 G HN 0.416 nan 8.290 nan 0.000 0.539 155 L N 0.532 121.884 121.223 0.215 0.000 2.049 155 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 155 L C 2.867 179.781 176.870 0.074 0.000 1.074 155 L CA 1.539 56.450 54.840 0.118 0.000 0.749 155 L CB -0.794 41.322 42.059 0.096 0.000 0.907 155 L HN 0.260 nan 8.230 nan 0.000 0.439 156 C N -0.071 119.264 119.300 0.059 0.000 2.432 156 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 156 C C 2.665 177.517 174.990 -0.230 0.000 1.249 156 C CA 0.733 59.722 59.018 -0.049 0.000 1.725 156 C CB -1.956 25.721 27.740 -0.104 0.000 2.028 156 C HN 0.737 nan 8.230 nan 0.000 0.477 157 G N -1.534 107.051 108.800 -0.359 0.000 2.551 157 G HA2 0.093 4.053 3.960 -0.000 0.000 0.216 157 G HA3 0.093 4.053 3.960 -0.000 0.000 0.216 157 G C 0.915 175.151 174.900 -1.106 0.000 1.137 157 G CA 0.556 45.114 45.100 -0.904 0.000 0.798 157 G HN 0.547 nan 8.290 nan 0.000 0.536 158 F N -1.521 118.400 119.950 -0.047 0.000 2.974 158 F HA 0.327 4.854 4.527 -0.000 0.000 0.357 158 F C 0.729 176.526 175.800 -0.005 0.000 1.114 158 F CA -1.090 56.888 58.000 -0.037 0.000 1.099 158 F CB -0.176 38.800 39.000 -0.039 0.000 1.205 158 F HN -0.009 nan 8.300 nan 0.000 0.535 159 N N 1.306 120.070 118.700 0.107 0.000 2.716 159 N HA -0.313 4.427 4.740 -0.000 0.000 0.250 159 N C -1.065 174.502 175.510 0.094 0.000 1.033 159 N CA 0.581 53.674 53.050 0.072 0.000 0.727 159 N CB -1.312 37.195 38.487 0.034 0.000 0.950 159 N HN 0.536 nan 8.380 nan 0.000 0.541 160 Y N 0.067 120.338 120.300 -0.048 0.000 2.376 160 Y HA 0.516 5.066 4.550 -0.000 0.000 0.340 160 Y C -0.190 175.543 175.900 -0.278 0.000 0.965 160 Y CA -1.033 56.949 58.100 -0.197 0.000 1.078 160 Y CB 1.027 39.296 38.460 -0.318 0.000 1.193 160 Y HN -0.002 nan 8.280 nan 0.000 0.452 161 R N 6.506 126.463 120.500 -0.905 0.000 2.215 161 R HA 0.210 4.550 4.340 -0.000 0.000 0.336 161 R C -0.273 175.580 176.300 -0.745 0.000 0.996 161 R CA -0.321 55.432 56.100 -0.577 0.000 0.847 161 R CB 0.561 30.656 30.300 -0.342 0.000 1.127 161 R HN 0.811 nan 8.270 nan 0.000 0.465 162 F N 1.262 121.084 119.950 -0.213 0.000 2.456 162 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 162 F C 0.776 176.594 175.800 0.030 0.000 1.104 162 F CA 0.096 58.027 58.000 -0.115 0.000 1.435 162 F CB 0.115 38.947 39.000 -0.280 0.000 1.078 162 F HN 0.511 nan 8.300 nan 0.000 0.546 163 N N 0.400 119.207 118.700 0.178 0.000 2.716 163 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 163 N C 1.031 176.737 175.510 0.328 0.000 1.033 163 N CA 0.853 54.068 53.050 0.274 0.000 0.727 163 N CB -1.358 37.186 38.487 0.096 0.000 0.950 163 N HN 0.159 nan 8.380 nan 0.000 0.541 164 S N -0.992 114.815 115.700 0.179 0.000 2.442 164 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 164 S C 1.313 175.826 174.600 -0.146 0.000 1.007 164 S CA 0.673 58.866 58.200 -0.013 0.000 0.965 164 S CB -0.098 62.957 63.200 -0.242 0.000 0.773 164 S HN 0.437 nan 8.310 nan 0.000 0.504 165 F N -0.509 119.499 119.950 0.097 0.000 2.780 165 F HA 0.176 4.703 4.527 -0.000 0.000 0.299 165 F C 0.892 176.584 175.800 -0.179 0.000 1.146 165 F CA 0.123 58.084 58.000 -0.066 0.000 1.428 165 F CB -0.300 38.602 39.000 -0.163 0.000 1.115 165 F HN 0.217 nan 8.300 nan 0.000 0.583 166 Y N 0.004 120.395 120.300 0.152 0.000 2.532 166 Y HA 0.299 4.849 4.550 -0.000 0.000 0.283 166 Y C 0.183 176.120 175.900 0.061 0.000 1.181 166 Y CA -0.232 57.926 58.100 0.096 0.000 1.256 166 Y CB -0.141 38.362 38.460 0.073 0.000 1.112 166 Y HN -0.227 nan 8.280 nan 0.000 0.521 167 R N 0.401 120.987 120.500 0.143 0.000 2.574 167 R HA 0.181 4.521 4.340 -0.000 0.000 0.288 167 R C -0.280 176.045 176.300 0.042 0.000 1.004 167 R CA -0.414 55.736 56.100 0.083 0.000 0.895 167 R CB 1.224 31.570 30.300 0.077 0.000 1.191 167 R HN 0.143 nan 8.270 nan 0.000 0.444 168 D N 0.847 121.264 120.400 0.029 0.000 2.360 168 D HA -0.011 4.629 4.640 -0.000 0.000 0.210 168 D C -0.122 176.181 176.300 0.005 0.000 1.047 168 D CA 0.266 54.275 54.000 0.016 0.000 0.854 168 D CB 0.738 41.545 40.800 0.011 0.000 0.936 168 D HN 0.217 nan 8.370 nan 0.000 0.514 169 Q N 1.086 120.888 119.800 0.004 0.000 2.297 169 Q HA 0.423 4.763 4.340 -0.000 0.000 0.269 169 Q C -2.426 173.574 176.000 0.001 0.000 1.051 169 Q CA -2.021 53.781 55.803 -0.001 0.000 0.869 169 Q CB 1.354 30.089 28.738 -0.005 0.000 1.346 169 Q HN 0.047 nan 8.270 nan 0.000 0.457 170 P HA -0.056 nan 4.420 nan 0.000 0.266 170 P C -0.173 177.157 177.300 0.049 0.000 1.195 170 P CA 0.149 63.259 63.100 0.017 0.000 0.768 170 P CB 0.381 32.088 31.700 0.011 0.000 0.838 171 H N 4.691 123.749 119.070 -0.020 0.000 2.897 171 H HA 0.003 4.558 4.556 -0.000 0.000 0.347 171 H C -1.297 174.055 175.328 0.041 0.000 1.068 171 H CA -0.916 55.147 56.048 0.025 0.000 1.426 171 H CB 0.335 30.110 29.762 0.023 0.000 1.410 171 H HN 0.205 nan 8.280 nan 0.000 0.597 172 P HA -0.291 nan 4.420 nan 0.000 0.224 172 P C 1.511 178.922 177.300 0.185 0.000 1.153 172 P CA 1.764 64.879 63.100 0.026 0.000 0.947 172 P CB -0.298 31.363 31.700 -0.064 0.000 0.790 173 F N -0.423 119.721 119.950 0.324 0.000 2.095 173 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 173 F C 2.164 177.949 175.800 -0.025 0.000 1.104 173 F CA 1.357 59.415 58.000 0.097 0.000 1.232 173 F CB -0.548 38.453 39.000 0.001 0.000 0.987 173 F HN -0.217 nan 8.300 nan 0.000 0.475 174 I N 0.030 120.717 120.570 0.195 0.000 2.151 174 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 174 I C 2.344 178.460 176.117 -0.001 0.000 1.080 174 I CA 1.961 63.307 61.300 0.076 0.000 1.339 174 I CB -1.950 36.077 38.000 0.045 0.000 1.039 174 I HN 0.186 nan 8.210 nan 0.000 0.409 175 T N 0.402 114.954 114.554 -0.004 0.000 2.708 175 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 175 T C 2.230 176.879 174.700 -0.084 0.000 1.037 175 T CA 1.876 63.956 62.100 -0.034 0.000 1.146 175 T CB -0.211 68.642 68.868 -0.024 0.000 0.865 175 T HN 0.241 nan 8.240 nan 0.000 0.435 176 S N 0.809 116.425 115.700 -0.140 0.000 2.356 176 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 176 S C 2.049 176.455 174.600 -0.324 0.000 1.032 176 S CA 1.115 59.176 58.200 -0.232 0.000 1.005 176 S CB -0.398 62.621 63.200 -0.300 0.000 0.867 176 S HN 0.437 nan 8.310 nan 0.000 0.449 177 M N 1.146 120.508 119.600 -0.397 0.000 2.108 177 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 177 M C 1.840 178.026 176.300 -0.190 0.000 1.066 177 M CA 1.646 56.716 55.300 -0.382 0.000 1.107 177 M CB -0.330 32.112 32.600 -0.263 0.000 1.356 177 M HN 0.186 nan 8.290 nan 0.000 0.406 178 V N 0.553 120.406 119.914 -0.101 0.000 2.427 178 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 178 V C 2.415 178.491 176.094 -0.029 0.000 1.051 178 V CA 1.726 64.002 62.300 -0.039 0.000 1.048 178 V CB -0.826 30.985 31.823 -0.019 0.000 0.666 178 V HN 0.497 nan 8.190 nan 0.000 0.456 179 R N 0.117 120.587 120.500 -0.050 0.000 2.070 179 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 179 R C 2.507 178.833 176.300 0.043 0.000 1.137 179 R CA 1.608 57.700 56.100 -0.013 0.000 0.945 179 R CB -0.756 29.526 30.300 -0.029 0.000 0.845 179 R HN 0.521 nan 8.270 nan 0.000 0.430 180 A N 1.408 124.215 122.820 -0.022 0.000 1.892 180 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 180 A C 2.205 179.960 177.584 0.284 0.000 1.188 180 A CA 1.447 53.538 52.037 0.091 0.000 0.631 180 A CB -0.705 17.981 19.000 -0.523 0.000 0.822 180 A HN 0.228 nan 8.150 nan 0.000 0.447 181 L N -0.915 120.393 121.223 0.142 0.000 2.291 181 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 181 L C 2.280 179.224 176.870 0.124 0.000 1.120 181 L CA 1.544 56.498 54.840 0.190 0.000 0.799 181 L CB -0.501 41.631 42.059 0.121 0.000 0.925 181 L HN 0.558 nan 8.230 nan 0.000 0.446 182 D N 0.151 120.597 120.400 0.077 0.000 2.110 182 D HA -0.235 4.405 4.640 -0.000 0.000 0.202 182 D C 1.989 178.293 176.300 0.007 0.000 0.975 182 D CA 1.127 55.147 54.000 0.034 0.000 0.839 182 D CB 0.211 41.020 40.800 0.016 0.000 0.996 182 D HN 0.151 nan 8.370 nan 0.000 0.464 183 E N 0.519 120.729 120.200 0.016 0.000 2.048 183 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 183 E C 1.950 178.419 176.600 -0.218 0.000 1.021 183 E CA 2.148 58.486 56.400 -0.104 0.000 0.825 183 E CB -0.842 28.815 29.700 -0.072 0.000 0.756 183 E HN 0.307 nan 8.360 nan 0.000 0.454 184 A N 0.552 123.322 122.820 -0.082 0.000 1.917 184 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 184 A C 2.424 180.000 177.584 -0.013 0.000 1.182 184 A CA 2.184 54.184 52.037 -0.062 0.000 0.633 184 A CB -0.759 18.381 19.000 0.234 0.000 0.819 184 A HN 0.539 nan 8.150 nan 0.000 0.448 185 M N -0.712 118.905 119.600 0.028 0.000 2.254 185 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 185 M C 1.543 177.825 176.300 -0.031 0.000 1.066 185 M CA 1.518 56.838 55.300 0.033 0.000 1.123 185 M CB -0.295 32.328 32.600 0.039 0.000 1.388 185 M HN 0.396 nan 8.290 nan 0.000 0.425 186 N N 1.094 119.739 118.700 -0.093 0.000 2.084 186 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 186 N C 1.386 176.764 175.510 -0.220 0.000 1.030 186 N CA 1.283 54.252 53.050 -0.136 0.000 0.849 186 N CB -0.398 38.001 38.487 -0.147 0.000 1.012 186 N HN 0.389 nan 8.380 nan 0.000 0.423 187 K N 0.725 120.895 120.400 -0.384 0.000 2.360 187 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 187 K C 1.764 178.203 176.600 -0.267 0.000 1.046 187 K CA 0.415 56.361 56.287 -0.568 0.000 0.940 187 K CB -0.134 31.657 32.500 -1.180 0.000 0.748 187 K HN 0.223 nan 8.250 nan 0.000 0.465 188 L N 0.262 121.467 121.223 -0.030 0.000 2.291 188 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 188 L C 2.695 179.614 176.870 0.081 0.000 1.120 188 L CA 1.424 56.365 54.840 0.167 0.000 0.799 188 L CB -0.393 41.766 42.059 0.166 0.000 0.925 188 L HN 0.262 nan 8.230 nan 0.000 0.446 189 Q N 0.423 120.224 119.800 0.001 0.000 2.282 189 Q HA 0.119 4.458 4.340 -0.000 0.000 0.206 189 Q C 0.887 176.875 176.000 -0.021 0.000 0.878 189 Q CA -0.122 55.685 55.803 0.006 0.000 0.944 189 Q CB -0.079 28.655 28.738 -0.008 0.000 1.100 189 Q HN 0.435 nan 8.270 nan 0.000 0.509 190 R N 0.199 120.649 120.500 -0.083 0.000 2.298 190 R HA 0.569 4.908 4.340 -0.000 0.000 0.310 190 R C 1.169 177.457 176.300 -0.020 0.000 1.068 190 R CA 0.296 56.332 56.100 -0.106 0.000 0.957 190 R CB 1.234 31.304 30.300 -0.382 0.000 1.003 190 R HN 0.369 nan 8.270 nan 0.000 0.454 191 A N 3.164 126.007 122.820 0.039 0.000 1.897 191 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 191 A C 1.278 178.901 177.584 0.065 0.000 1.181 191 A CA 1.697 53.767 52.037 0.053 0.000 0.620 191 A CB -0.434 18.600 19.000 0.056 0.000 0.821 191 A HN 0.842 nan 8.150 nan 0.000 0.443 192 N N 0.259 119.026 118.700 0.112 0.000 2.844 192 N HA 0.476 5.216 4.740 -0.000 0.000 0.268 192 N C -1.813 173.799 175.510 0.170 0.000 1.574 192 N CA -1.094 52.029 53.050 0.123 0.000 0.838 192 N CB 0.053 38.607 38.487 0.111 0.000 1.177 192 N HN 0.109 nan 8.380 nan 0.000 0.495 193 P HA -0.143 nan 4.420 nan 0.000 0.217 193 P C 0.355 177.694 177.300 0.065 0.000 1.151 193 P CA 1.165 64.239 63.100 -0.043 0.000 0.849 193 P CB 0.407 32.061 31.700 -0.076 0.000 0.787 194 D N -1.470 118.976 120.400 0.076 0.000 2.349 194 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 194 D C 0.249 176.602 176.300 0.087 0.000 1.029 194 D CA 0.445 54.489 54.000 0.072 0.000 0.879 194 D CB -1.034 39.796 40.800 0.049 0.000 0.906 194 D HN 0.213 nan 8.370 nan 0.000 0.528 195 D N 1.205 121.682 120.400 0.128 0.000 2.520 195 D HA 0.002 4.642 4.640 -0.000 0.000 0.243 195 D C -1.579 174.745 176.300 0.041 0.000 1.160 195 D CA -0.882 53.163 54.000 0.075 0.000 0.877 195 D CB 0.214 nan 40.800 nan 0.000 1.150 195 D HN 0.019 nan 8.370 nan 0.000 0.494 196 P HA -0.014 nan 4.420 nan 0.000 0.231 196 P C 1.658 178.926 177.300 -0.053 0.000 1.158 196 P CA 1.209 64.303 63.100 -0.009 0.000 0.763 196 P CB 0.299 31.991 31.700 -0.013 0.000 0.805 197 A N -0.306 122.431 122.820 -0.138 0.000 1.841 197 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 197 A C 1.324 178.771 177.584 -0.229 0.000 1.199 197 A CA 1.409 53.293 52.037 -0.254 0.000 0.621 197 A CB -2.032 16.694 19.000 -0.456 0.000 0.835 197 A HN 0.183 nan 8.150 nan 0.000 0.445 198 Y N 0.936 121.215 120.300 -0.034 0.000 2.497 198 Y HA 0.211 4.761 4.550 -0.000 0.000 0.345 198 Y C 2.156 178.034 175.900 -0.038 0.000 1.204 198 Y CA 0.307 58.379 58.100 -0.046 0.000 1.265 198 Y CB -1.757 36.661 38.460 -0.070 0.000 1.121 198 Y HN 0.552 nan 8.280 nan 0.000 0.493 199 D N 0.305 120.744 120.400 0.066 0.000 2.264 199 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 199 D C 1.886 178.214 176.300 0.047 0.000 0.966 199 D CA 1.307 55.336 54.000 0.049 0.000 0.864 199 D CB -0.032 nan 40.800 nan 0.000 0.933 199 D HN 0.437 nan 8.370 nan 0.000 0.499 200 E N 1.126 121.353 120.200 0.045 0.000 2.060 200 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 200 E C 1.848 178.480 176.600 0.053 0.000 0.974 200 E CA 1.246 57.670 56.400 0.040 0.000 0.808 200 E CB -0.269 29.446 29.700 0.025 0.000 0.768 200 E HN 0.439 nan 8.360 nan 0.000 0.453 201 N N 0.579 119.316 118.700 0.063 0.000 2.192 201 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 201 N C 1.720 177.259 175.510 0.048 0.000 1.013 201 N CA 2.439 55.516 53.050 0.045 0.000 0.863 201 N CB -0.758 37.741 38.487 0.019 0.000 0.990 201 N HN 0.371 nan 8.380 nan 0.000 0.430 202 K N 1.193 121.621 120.400 0.047 0.000 2.167 202 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 202 K C 2.099 178.779 176.600 0.133 0.000 1.052 202 K CA 0.757 57.089 56.287 0.074 0.000 0.956 202 K CB -0.443 32.084 32.500 0.045 0.000 0.735 202 K HN 0.056 nan 8.250 nan 0.000 0.451 203 R N 0.269 120.823 120.500 0.091 0.000 2.066 203 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 203 R C 2.485 178.831 176.300 0.076 0.000 1.131 203 R CA 2.088 58.232 56.100 0.074 0.000 0.955 203 R CB -0.261 30.068 30.300 0.047 0.000 0.851 203 R HN 0.554 nan 8.270 nan 0.000 0.432 204 Q N 0.261 120.107 119.800 0.078 0.000 2.014 204 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 204 Q C 1.910 177.967 176.000 0.095 0.000 0.993 204 Q CA 2.106 57.949 55.803 0.067 0.000 0.850 204 Q CB -0.901 27.874 28.738 0.062 0.000 0.916 204 Q HN 0.281 nan 8.270 nan 0.000 0.417 205 F N 0.772 120.706 119.950 -0.027 0.000 2.085 205 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 205 F C 2.120 177.911 175.800 -0.016 0.000 1.096 205 F CA 2.199 60.184 58.000 -0.024 0.000 1.227 205 F CB -0.329 38.670 39.000 -0.001 0.000 0.983 205 F HN 0.244 nan 8.300 nan 0.000 0.482 206 Q N -0.150 119.700 119.800 0.083 0.000 2.224 206 Q HA -0.205 4.134 4.340 -0.000 0.000 0.203 206 Q C 2.234 178.196 176.000 -0.063 0.000 0.970 206 Q CA 1.615 57.414 55.803 -0.006 0.000 0.865 206 Q CB -0.616 28.156 28.738 0.056 0.000 0.922 206 Q HN 0.679 nan 8.270 nan 0.000 0.445 207 E N 0.498 120.669 120.200 -0.049 0.000 2.170 207 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 207 E C 0.691 177.218 176.600 -0.121 0.000 0.981 207 E CA 0.657 57.020 56.400 -0.063 0.000 0.830 207 E CB 0.262 29.943 29.700 -0.033 0.000 0.775 207 E HN 0.133 nan 8.360 nan 0.000 0.470 208 D N 0.718 121.017 120.400 -0.169 0.000 2.183 208 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 208 D C 1.969 178.033 176.300 -0.393 0.000 0.969 208 D CA 0.701 54.539 54.000 -0.270 0.000 0.842 208 D CB -0.014 40.620 40.800 -0.276 0.000 0.957 208 D HN 0.305 nan 8.370 nan 0.000 0.484 209 I N 0.355 120.682 120.570 -0.405 0.000 2.439 209 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 209 I C 2.211 178.207 176.117 -0.203 0.000 1.139 209 I CA 0.776 61.864 61.300 -0.353 0.000 1.438 209 I CB 0.073 37.907 38.000 -0.277 0.000 1.085 209 I HN -0.122 nan 8.210 nan 0.000 0.427 210 K N 1.069 121.377 120.400 -0.153 0.000 2.001 210 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 210 K C 1.942 178.489 176.600 -0.089 0.000 1.048 210 K CA 1.462 57.694 56.287 -0.091 0.000 0.932 210 K CB -0.614 31.848 32.500 -0.063 0.000 0.715 210 K HN 0.033 nan 8.250 nan 0.000 0.437 211 V N 1.300 121.144 119.914 -0.116 0.000 2.278 211 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 211 V C 2.412 178.454 176.094 -0.087 0.000 1.062 211 V CA 2.438 64.679 62.300 -0.098 0.000 1.038 211 V CB -0.466 31.275 31.823 -0.136 0.000 0.646 211 V HN 0.395 nan 8.190 nan 0.000 0.447 212 M N -0.471 118.995 119.600 -0.223 0.000 2.132 212 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 212 M C 2.002 178.335 176.300 0.056 0.000 1.065 212 M CA 1.669 56.847 55.300 -0.204 0.000 1.122 212 M CB -0.610 31.692 32.600 -0.496 0.000 1.365 212 M HN 0.411 nan 8.290 nan 0.000 0.411 213 N N 0.408 119.097 118.700 -0.018 0.000 2.459 213 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 213 N C 0.854 176.361 175.510 -0.005 0.000 1.046 213 N CA 0.943 53.992 53.050 -0.001 0.000 0.904 213 N CB -0.145 38.329 38.487 -0.021 0.000 0.964 213 N HN 0.312 nan 8.380 nan 0.000 0.444 214 D N 1.156 121.558 120.400 0.003 0.000 2.097 214 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 214 D C 1.916 178.215 176.300 -0.003 0.000 0.984 214 D CA 0.805 54.806 54.000 0.002 0.000 0.826 214 D CB -0.102 40.706 40.800 0.012 0.000 0.973 214 D HN 0.297 nan 8.370 nan 0.000 0.460 215 L N -1.616 119.628 121.223 0.035 0.000 2.599 215 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 215 L C 1.628 178.384 176.870 -0.189 0.000 1.141 215 L CA 0.430 55.235 54.840 -0.059 0.000 0.877 215 L CB -0.369 41.707 42.059 0.028 0.000 1.009 215 L HN -0.201 nan 8.230 nan 0.000 0.447 216 V N 0.607 120.463 119.914 -0.095 0.000 2.427 216 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 216 V C 2.053 178.053 176.094 -0.156 0.000 1.051 216 V CA 1.942 64.153 62.300 -0.149 0.000 1.048 216 V CB -0.633 31.148 31.823 -0.070 0.000 0.666 216 V HN 0.505 nan 8.190 nan 0.000 0.456 217 D N -0.205 120.130 120.400 -0.108 0.000 2.224 217 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 217 D C 2.138 178.376 176.300 -0.102 0.000 0.965 217 D CA 0.831 54.779 54.000 -0.086 0.000 0.852 217 D CB -0.008 40.759 40.800 -0.054 0.000 0.947 217 D HN 0.370 nan 8.370 nan 0.000 0.494 218 K N 0.427 120.741 120.400 -0.144 0.000 2.025 218 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 218 K C 2.239 178.693 176.600 -0.243 0.000 1.049 218 K CA 0.595 56.784 56.287 -0.164 0.000 0.933 218 K CB 0.007 32.398 32.500 -0.182 0.000 0.714 218 K HN 0.061 nan 8.250 nan 0.000 0.438 219 I N 0.574 120.889 120.570 -0.426 0.000 2.179 219 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 219 I C 2.078 178.108 176.117 -0.145 0.000 1.088 219 I CA 1.223 62.299 61.300 -0.373 0.000 1.357 219 I CB -0.212 37.480 38.000 -0.513 0.000 1.051 219 I HN 0.123 nan 8.210 nan 0.000 0.409 220 I N 0.714 121.207 120.570 -0.128 0.000 2.127 220 I HA -0.341 3.828 4.170 -0.000 0.000 0.241 220 I C 2.785 178.878 176.117 -0.041 0.000 1.075 220 I CA 1.646 62.909 61.300 -0.062 0.000 1.334 220 I CB -0.509 37.456 38.000 -0.059 0.000 1.040 220 I HN 0.206 nan 8.210 nan 0.000 0.405 221 A N 0.353 123.144 122.820 -0.048 0.000 1.865 221 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 221 A C 2.023 179.601 177.584 -0.010 0.000 1.191 221 A CA 2.171 54.192 52.037 -0.026 0.000 0.623 221 A CB -0.735 18.249 19.000 -0.026 0.000 0.826 221 A HN 0.385 nan 8.150 nan 0.000 0.444 222 D N -0.769 119.632 120.400 0.001 0.000 2.123 222 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 222 D C 2.105 178.417 176.300 0.020 0.000 0.992 222 D CA 1.646 55.663 54.000 0.029 0.000 0.833 222 D CB -0.278 40.576 40.800 0.091 0.000 0.954 222 D HN 0.347 nan 8.370 nan 0.000 0.455 223 R N 1.426 121.936 120.500 0.016 0.000 2.082 223 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 223 R C 2.396 178.697 176.300 0.002 0.000 1.136 223 R CA 2.965 59.073 56.100 0.013 0.000 0.935 223 R CB -1.080 29.230 30.300 0.016 0.000 0.842 223 R HN 0.099 nan 8.270 nan 0.000 0.430 224 K N -0.056 120.343 120.400 -0.002 0.000 2.127 224 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 224 K C 1.949 178.546 176.600 -0.004 0.000 1.050 224 K CA 2.125 58.409 56.287 -0.005 0.000 0.929 224 K CB -1.416 31.079 32.500 -0.008 0.000 0.715 224 K HN 0.573 nan 8.250 nan 0.000 0.457 225 A N 0.707 123.525 122.820 -0.003 0.000 2.460 225 A HA 0.430 4.750 4.320 -0.000 0.000 0.258 225 A C 1.219 178.800 177.584 -0.005 0.000 1.300 225 A CA 0.669 52.704 52.037 -0.004 0.000 0.913 225 A CB -0.405 18.592 19.000 -0.004 0.000 1.031 225 A HN 0.695 nan 8.150 nan 0.000 0.512 230 S N 0.556 116.232 115.700 -0.040 0.000 2.648 230 S HA 0.822 5.292 4.470 -0.000 0.000 0.305 230 S C -0.915 173.634 174.600 -0.085 0.000 1.094 230 S CA -0.231 57.937 58.200 -0.055 0.000 0.983 230 S CB 1.678 64.844 63.200 -0.056 0.000 1.101 230 S HN 0.828 nan 8.310 nan 0.000 0.514 231 D N 1.441 121.780 120.400 -0.102 0.000 2.849 231 D HA 0.281 4.921 4.640 -0.000 0.000 0.314 231 D C -1.196 174.979 176.300 -0.208 0.000 1.210 231 D CA -0.380 53.539 54.000 -0.135 0.000 0.756 231 D CB -0.018 40.751 40.800 -0.052 0.000 1.222 231 D HN 0.544 nan 8.370 nan 0.000 0.521 232 D N -0.833 119.340 120.400 -0.378 0.000 2.781 232 D HA 0.087 4.727 4.640 -0.000 0.000 0.295 232 D C 1.161 177.114 176.300 -0.578 0.000 1.143 232 D CA -0.751 53.063 54.000 -0.309 0.000 1.076 232 D CB 0.337 41.043 40.800 -0.157 0.000 1.444 232 D HN -0.013 nan 8.370 nan 0.000 0.567 233 L N -0.093 120.871 121.223 -0.431 0.000 2.013 233 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 233 L C 2.020 178.650 176.870 -0.400 0.000 1.073 233 L CA 1.740 56.297 54.840 -0.472 0.000 0.753 233 L CB -1.177 40.408 42.059 -0.789 0.000 0.890 233 L HN 0.584 nan 8.230 nan 0.000 0.432 234 L N -1.356 119.637 121.223 -0.383 0.000 2.201 234 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 234 L C 2.198 178.995 176.870 -0.122 0.000 1.105 234 L CA 2.138 56.918 54.840 -0.099 0.000 0.775 234 L CB -0.939 41.185 42.059 0.108 0.000 0.913 234 L HN 0.335 nan 8.230 nan 0.000 0.440 235 T N -1.212 113.178 114.554 -0.274 0.000 2.701 235 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 235 T C 1.618 176.219 174.700 -0.166 0.000 1.040 235 T CA 1.873 63.825 62.100 -0.246 0.000 1.147 235 T CB -0.566 68.097 68.868 -0.342 0.000 0.865 235 T HN 0.574 nan 8.240 nan 0.000 0.426 236 H N 0.795 119.824 119.070 -0.069 0.000 2.319 236 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 236 H C 2.435 177.745 175.328 -0.031 0.000 1.092 236 H CA 1.376 57.386 56.048 -0.063 0.000 1.302 236 H CB -0.304 29.397 29.762 -0.101 0.000 1.373 236 H HN 0.185 nan 8.280 nan 0.000 0.497 237 M N 0.193 119.833 119.600 0.067 0.000 2.106 237 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 237 M C 2.085 178.423 176.300 0.063 0.000 1.068 237 M CA 1.549 56.897 55.300 0.079 0.000 1.100 237 M CB -0.111 32.551 32.600 0.103 0.000 1.351 237 M HN 0.253 nan 8.290 nan 0.000 0.404 238 L N -0.694 120.551 121.223 0.036 0.000 2.095 238 L HA -0.176 4.164 4.340 -0.000 0.000 0.204 238 L C 2.110 178.995 176.870 0.026 0.000 1.080 238 L CA 0.807 55.663 54.840 0.027 0.000 0.759 238 L CB -0.483 41.582 42.059 0.010 0.000 0.914 238 L HN 0.302 nan 8.230 nan 0.000 0.439 239 N N 0.223 118.938 118.700 0.026 0.000 2.132 239 N HA -0.028 4.712 4.740 -0.000 0.000 0.187 239 N C 0.997 176.529 175.510 0.036 0.000 1.038 239 N CA 0.901 53.968 53.050 0.028 0.000 0.846 239 N CB -0.814 37.694 38.487 0.034 0.000 1.012 239 N HN 0.183 nan 8.380 nan 0.000 0.429 240 G N 2.257 111.087 108.800 0.051 0.000 2.238 240 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.234 240 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.234 240 G C -0.070 174.847 174.900 0.029 0.000 1.181 240 G CA 0.229 45.353 45.100 0.041 0.000 0.871 240 G HN 0.087 nan 8.290 nan 0.000 0.490 241 K N 1.440 121.850 120.400 0.018 0.000 2.267 241 K HA 0.295 4.615 4.320 -0.000 0.000 0.246 241 K C -0.833 175.773 176.600 0.010 0.000 0.954 241 K CA -0.914 55.383 56.287 0.017 0.000 0.824 241 K CB 2.439 34.948 32.500 0.015 0.000 1.167 241 K HN 0.638 nan 8.250 nan 0.000 0.431 242 D N 1.718 122.127 120.400 0.015 0.000 2.198 242 D HA 0.221 4.861 4.640 -0.000 0.000 0.245 242 D C -2.074 174.235 176.300 0.015 0.000 1.079 242 D CA -2.008 52.000 54.000 0.012 0.000 0.854 242 D CB 1.288 42.099 40.800 0.018 0.000 1.148 242 D HN 0.062 nan 8.370 nan 0.000 0.456 243 P HA 0.246 nan 4.420 nan 0.000 0.236 243 P C -0.062 177.251 177.300 0.022 0.000 1.749 243 P CA 0.236 63.344 63.100 0.014 0.000 0.994 243 P CB 0.558 32.263 31.700 0.007 0.000 1.599 244 E N -0.782 119.435 120.200 0.028 0.000 2.441 244 E HA 0.010 4.360 4.350 -0.000 0.000 0.207 244 E C 1.530 178.151 176.600 0.035 0.000 0.803 244 E CA 1.048 57.469 56.400 0.036 0.000 1.240 244 E CB -0.761 28.967 29.700 0.047 0.000 1.233 244 E HN 0.282 nan 8.360 nan 0.000 0.590 245 T N -3.619 110.956 114.554 0.035 0.000 3.051 245 T HA 0.377 4.727 4.350 -0.000 0.000 0.255 245 T C 2.015 176.732 174.700 0.028 0.000 1.085 245 T CA 1.230 63.351 62.100 0.035 0.000 1.109 245 T CB 0.266 69.158 68.868 0.040 0.000 0.921 245 T HN 1.512 nan 8.240 nan 0.000 0.488 246 G N 0.987 109.802 108.800 0.024 0.000 2.283 246 G HA2 0.031 3.991 3.960 -0.000 0.000 0.280 246 G HA3 0.031 3.991 3.960 -0.000 0.000 0.280 246 G C -0.033 174.880 174.900 0.022 0.000 1.029 246 G CA 0.628 45.740 45.100 0.020 0.000 0.840 246 G HN 1.170 nan 8.290 nan 0.000 0.505 247 E N 0.037 120.252 120.200 0.026 0.000 2.299 247 E HA 0.901 5.251 4.350 -0.000 0.000 0.265 247 E C -3.103 173.516 176.600 0.031 0.000 0.911 247 E CA -1.553 54.864 56.400 0.029 0.000 0.789 247 E CB 2.649 32.370 29.700 0.034 0.000 1.246 247 E HN 0.306 nan 8.360 nan 0.000 0.427 248 P HA 0.483 nan 4.420 nan 0.000 0.301 248 P C -0.492 176.836 177.300 0.046 0.000 1.350 248 P CA -0.724 62.398 63.100 0.037 0.000 0.941 248 P CB 0.960 32.679 31.700 0.032 0.000 1.128 249 L N 2.145 123.400 121.223 0.054 0.000 2.601 249 L HA 0.011 4.351 4.340 -0.000 0.000 0.277 249 L C 1.142 178.049 176.870 0.061 0.000 1.219 249 L CA 0.341 55.222 54.840 0.068 0.000 0.915 249 L CB -0.532 41.578 42.059 0.086 0.000 1.160 249 L HN 0.404 nan 8.230 nan 0.000 0.494 250 D N 2.445 122.884 120.400 0.065 0.000 2.548 250 D HA -0.105 4.534 4.640 -0.000 0.000 0.231 250 D C 0.783 177.111 176.300 0.047 0.000 1.142 250 D CA 0.213 54.247 54.000 0.056 0.000 0.866 250 D CB 0.822 41.666 40.800 0.072 0.000 1.190 250 D HN 0.463 nan 8.370 nan 0.000 0.469 251 D N 1.615 122.029 120.400 0.024 0.000 2.219 251 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 251 D C 1.510 177.792 176.300 -0.031 0.000 0.970 251 D CA 0.703 54.705 54.000 0.003 0.000 0.851 251 D CB 0.211 41.007 40.800 -0.007 0.000 0.943 251 D HN 0.493 nan 8.370 nan 0.000 0.488 252 E N 0.314 120.492 120.200 -0.036 0.000 2.046 252 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 252 E C 1.858 178.383 176.600 -0.124 0.000 0.982 252 E CA 0.409 56.731 56.400 -0.131 0.000 0.800 252 E CB -0.015 29.654 29.700 -0.051 0.000 0.756 252 E HN 0.246 nan 8.360 nan 0.000 0.449 253 N N 0.867 119.619 118.700 0.088 0.000 2.166 253 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 253 N C 2.069 177.686 175.510 0.179 0.000 1.019 253 N CA 0.763 53.945 53.050 0.221 0.000 0.856 253 N CB -0.053 38.551 38.487 0.194 0.000 0.993 253 N HN 0.171 nan 8.380 nan 0.000 0.426 254 I N 1.067 121.699 120.570 0.104 0.000 2.226 254 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 254 I C 2.501 178.677 176.117 0.098 0.000 1.100 254 I CA 0.826 62.197 61.300 0.118 0.000 1.374 254 I CB -0.144 37.908 38.000 0.086 0.000 1.057 254 I HN 0.123 nan 8.210 nan 0.000 0.413 255 R N -0.209 120.286 120.500 -0.008 0.000 2.083 255 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 255 R C 2.344 178.667 176.300 0.039 0.000 1.137 255 R CA 1.664 57.729 56.100 -0.058 0.000 0.951 255 R CB -0.590 29.589 30.300 -0.201 0.000 0.851 255 R HN 0.286 nan 8.270 nan 0.000 0.434 256 Y N 1.323 121.685 120.300 0.103 0.000 2.224 256 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 256 Y C 2.611 178.594 175.900 0.138 0.000 1.146 256 Y CA 0.898 59.066 58.100 0.113 0.000 1.182 256 Y CB -0.405 38.111 38.460 0.094 0.000 0.983 256 Y HN 0.032 nan 8.280 nan 0.000 0.524 257 Q N 0.015 120.015 119.800 0.334 0.000 2.084 257 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 257 Q C 2.479 178.762 176.000 0.473 0.000 0.978 257 Q CA 1.429 57.461 55.803 0.381 0.000 0.844 257 Q CB -0.660 28.340 28.738 0.437 0.000 0.898 257 Q HN 0.541 nan 8.270 nan 0.000 0.426 258 I N 0.236 121.001 120.570 0.325 0.000 2.179 258 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 258 I C 2.230 178.414 176.117 0.112 0.000 1.088 258 I CA 0.922 62.314 61.300 0.153 0.000 1.357 258 I CB -0.360 37.566 38.000 -0.123 0.000 1.051 258 I HN 0.084 nan 8.210 nan 0.000 0.409 259 I N 0.413 121.086 120.570 0.173 0.000 2.163 259 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 259 I C 2.580 178.842 176.117 0.240 0.000 1.085 259 I CA 1.697 63.149 61.300 0.253 0.000 1.347 259 I CB -0.637 37.549 38.000 0.311 0.000 1.044 259 I HN 0.213 nan 8.210 nan 0.000 0.408 260 T N 0.473 115.135 114.554 0.179 0.000 2.720 260 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 260 T C 1.627 176.272 174.700 -0.091 0.000 1.037 260 T CA 1.757 63.853 62.100 -0.005 0.000 1.144 260 T CB -0.395 68.381 68.868 -0.153 0.000 0.864 260 T HN 0.192 nan 8.240 nan 0.000 0.444 261 F N 0.433 120.497 119.950 0.190 0.000 2.335 261 F HA 0.240 4.767 4.527 -0.000 0.000 0.296 261 F C 2.068 177.971 175.800 0.171 0.000 1.091 261 F CA 0.318 58.432 58.000 0.190 0.000 1.399 261 F CB -0.346 38.845 39.000 0.318 0.000 1.067 261 F HN 0.050 nan 8.300 nan 0.000 0.520 262 L N -0.302 121.103 121.223 0.303 0.000 2.046 262 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 262 L C 2.199 179.228 176.870 0.265 0.000 1.077 262 L CA 1.358 56.279 54.840 0.135 0.000 0.747 262 L CB -0.561 41.403 42.059 -0.159 0.000 0.896 262 L HN 0.170 nan 8.230 nan 0.000 0.432 263 I N -0.724 120.004 120.570 0.263 0.000 2.185 263 I HA -0.209 3.961 4.170 -0.000 0.000 0.235 263 I C 2.539 178.673 176.117 0.028 0.000 1.069 263 I CA 1.073 62.510 61.300 0.228 0.000 1.354 263 I CB -0.302 37.806 38.000 0.180 0.000 1.093 263 I HN 0.109 nan 8.210 nan 0.000 0.411 264 K N 0.914 121.266 120.400 -0.080 0.000 2.211 264 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 264 K C 1.801 178.355 176.600 -0.077 0.000 1.050 264 K CA 1.171 57.334 56.287 -0.207 0.000 0.945 264 K CB -0.339 31.907 32.500 -0.423 0.000 0.732 264 K HN 0.422 nan 8.250 nan 0.000 0.451 265 G N 0.268 109.097 108.800 0.048 0.000 2.848 265 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.208 265 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.208 265 G C 0.857 175.852 174.900 0.158 0.000 1.152 265 G CA 0.895 46.054 45.100 0.098 0.000 0.789 265 G HN 0.546 nan 8.290 nan 0.000 0.531 266 H N -2.845 116.259 119.070 0.056 0.000 3.049 266 H HA 0.149 4.705 4.556 -0.000 0.000 0.212 266 H C 1.722 177.082 175.328 0.054 0.000 0.894 266 H CA 0.705 56.794 56.048 0.068 0.000 0.968 266 H CB -0.101 29.670 29.762 0.016 0.000 1.271 266 H HN 0.130 nan 8.280 nan 0.000 0.531 267 E N 1.814 121.457 120.200 -0.929 0.000 2.106 267 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 267 E C 1.948 178.413 176.600 -0.224 0.000 0.984 267 E CA 2.679 58.645 56.400 -0.724 0.000 0.806 267 E CB -0.350 29.004 29.700 -0.577 0.000 0.750 267 E HN 0.645 nan 8.360 nan 0.000 0.458 268 T N -2.884 111.593 114.554 -0.128 0.000 2.942 268 T HA -0.037 4.312 4.350 -0.000 0.000 0.265 268 T C 1.909 176.643 174.700 0.057 0.000 1.062 268 T CA 1.303 63.391 62.100 -0.020 0.000 1.139 268 T CB -0.691 68.166 68.868 -0.019 0.000 0.883 268 T HN 0.073 nan 8.240 nan 0.000 0.468 269 T N 1.957 116.564 114.554 0.088 0.000 2.821 269 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 269 T C 2.265 177.046 174.700 0.135 0.000 1.046 269 T CA 1.332 63.526 62.100 0.156 0.000 1.139 269 T CB -0.609 68.389 68.868 0.217 0.000 0.871 269 T HN 0.482 nan 8.240 nan 0.000 0.454 270 S N 0.843 116.601 115.700 0.097 0.000 2.370 270 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 270 S C 2.390 177.027 174.600 0.063 0.000 1.033 270 S CA 1.709 59.962 58.200 0.087 0.000 1.011 270 S CB -0.895 62.349 63.200 0.074 0.000 0.852 270 S HN 0.608 nan 8.310 nan 0.000 0.457 271 G N 1.417 110.250 108.800 0.054 0.000 2.408 271 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 271 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 271 G C 1.368 176.397 174.900 0.214 0.000 1.150 271 G CA 0.996 46.132 45.100 0.059 0.000 0.776 271 G HN 0.512 nan 8.290 nan 0.000 0.542 272 L N 0.575 121.941 121.223 0.239 0.000 1.989 272 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 272 L C 2.626 179.650 176.870 0.258 0.000 1.071 272 L CA 1.543 56.553 54.840 0.284 0.000 0.749 272 L CB -0.724 41.466 42.059 0.217 0.000 0.890 272 L HN 0.203 nan 8.230 nan 0.000 0.431 273 L N -0.924 120.411 121.223 0.186 0.000 2.131 273 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 273 L C 2.404 179.368 176.870 0.157 0.000 1.092 273 L CA 1.333 56.272 54.840 0.166 0.000 0.759 273 L CB -0.473 41.671 42.059 0.140 0.000 0.903 273 L HN 0.295 nan 8.230 nan 0.000 0.435 274 S N -0.701 115.060 115.700 0.102 0.000 2.371 274 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 274 S C 1.737 176.322 174.600 -0.025 0.000 1.029 274 S CA 0.934 59.164 58.200 0.050 0.000 0.978 274 S CB -0.317 62.827 63.200 -0.093 0.000 0.833 274 S HN 0.205 nan 8.310 nan 0.000 0.466 275 F N 2.274 122.242 119.950 0.031 0.000 2.146 275 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 275 F C 2.588 178.442 175.800 0.089 0.000 1.096 275 F CA 0.437 58.421 58.000 -0.028 0.000 1.275 275 F CB -1.054 38.036 39.000 0.149 0.000 1.008 275 F HN 0.162 nan 8.300 nan 0.000 0.480 276 A N 0.080 123.124 122.820 0.372 0.000 1.851 276 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 276 A C 2.133 179.821 177.584 0.174 0.000 1.195 276 A CA 1.841 54.067 52.037 0.314 0.000 0.622 276 A CB -1.291 17.869 19.000 0.267 0.000 0.831 276 A HN 0.327 nan 8.150 nan 0.000 0.444 277 L N -1.498 119.811 121.223 0.144 0.000 2.191 277 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 277 L C 2.217 179.136 176.870 0.082 0.000 1.103 277 L CA 2.210 57.105 54.840 0.092 0.000 0.769 277 L CB -0.934 41.168 42.059 0.072 0.000 0.908 277 L HN 0.556 nan 8.230 nan 0.000 0.438 278 Y N -0.814 119.339 120.300 -0.244 0.000 2.145 278 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 278 Y C 2.031 177.637 175.900 -0.490 0.000 1.145 278 Y CA 1.983 59.645 58.100 -0.730 0.000 1.148 278 Y CB -0.508 37.299 38.460 -1.088 0.000 0.981 278 Y HN 0.187 nan 8.280 nan 0.000 0.507 279 F N -0.206 119.478 119.950 -0.444 0.000 2.206 279 F HA -0.121 4.405 4.527 -0.000 0.000 0.298 279 F C 2.204 177.699 175.800 -0.509 0.000 1.090 279 F CA 1.062 58.587 58.000 -0.791 0.000 1.323 279 F CB -0.894 37.021 39.000 -1.808 0.000 1.028 279 F HN 0.032 nan 8.300 nan 0.000 0.492 280 L N 0.047 121.211 121.223 -0.098 0.000 1.997 280 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 280 L C 2.562 179.447 176.870 0.026 0.000 1.074 280 L CA 1.817 56.686 54.840 0.048 0.000 0.763 280 L CB -1.215 40.901 42.059 0.094 0.000 0.890 280 L HN 0.172 nan 8.230 nan 0.000 0.434 281 V N -3.549 116.347 119.914 -0.031 0.000 2.759 281 V HA -0.119 4.001 4.120 -0.000 0.000 0.256 281 V C 2.147 178.211 176.094 -0.050 0.000 1.080 281 V CA 1.298 63.604 62.300 0.011 0.000 1.101 281 V CB -0.583 31.290 31.823 0.083 0.000 0.698 281 V HN 0.331 nan 8.190 nan 0.000 0.477 282 K N 0.948 121.237 120.400 -0.185 0.000 2.379 282 K HA 0.199 4.519 4.320 -0.000 0.000 0.194 282 K C 0.251 176.847 176.600 -0.006 0.000 1.031 282 K CA 0.247 56.442 56.287 -0.154 0.000 1.037 282 K CB -0.122 32.173 32.500 -0.340 0.000 0.824 282 K HN 0.548 nan 8.250 nan 0.000 0.516 283 N N 1.415 120.141 118.700 0.044 0.000 2.886 283 N HA 0.160 4.900 4.740 -0.000 0.000 0.285 283 N C -2.324 173.286 175.510 0.167 0.000 1.706 283 N CA -1.355 51.783 53.050 0.148 0.000 0.904 283 N CB 1.429 40.066 38.487 0.250 0.000 1.224 283 N HN -0.149 nan 8.380 nan 0.000 0.488 284 P HA -0.212 nan 4.420 nan 0.000 0.217 284 P C 1.366 178.783 177.300 0.195 0.000 1.151 284 P CA 1.289 64.483 63.100 0.156 0.000 0.849 284 P CB 0.194 31.974 31.700 0.133 0.000 0.787 285 H N -0.488 118.653 119.070 0.117 0.000 2.357 285 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 285 H C 1.602 177.019 175.328 0.148 0.000 1.082 285 H CA 1.201 57.316 56.048 0.111 0.000 1.342 285 H CB -0.095 29.721 29.762 0.089 0.000 1.389 285 H HN -0.113 nan 8.280 nan 0.000 0.511 286 V N 1.453 121.414 119.914 0.079 0.000 2.407 286 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 286 V C 2.774 179.006 176.094 0.229 0.000 1.055 286 V CA 1.344 63.746 62.300 0.170 0.000 1.049 286 V CB -0.710 31.318 31.823 0.341 0.000 0.662 286 V HN 0.286 nan 8.190 nan 0.000 0.455 287 L N 0.226 121.568 121.223 0.198 0.000 2.017 287 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 287 L C 2.502 179.469 176.870 0.162 0.000 1.073 287 L CA 2.230 57.190 54.840 0.200 0.000 0.745 287 L CB -0.970 41.203 42.059 0.190 0.000 0.894 287 L HN 0.401 nan 8.230 nan 0.000 0.432 288 Q N -0.773 119.092 119.800 0.109 0.000 2.084 288 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 288 Q C 2.269 178.278 176.000 0.016 0.000 0.978 288 Q CA 1.570 57.419 55.803 0.077 0.000 0.844 288 Q CB -0.126 28.666 28.738 0.091 0.000 0.898 288 Q HN 0.404 nan 8.270 nan 0.000 0.426 289 K N -0.107 120.242 120.400 -0.085 0.000 2.097 289 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 289 K C 1.824 178.392 176.600 -0.053 0.000 1.049 289 K CA 1.228 57.393 56.287 -0.203 0.000 0.933 289 K CB -0.139 32.064 32.500 -0.495 0.000 0.717 289 K HN 0.292 nan 8.250 nan 0.000 0.442 290 A N 0.691 123.625 122.820 0.190 0.000 1.898 290 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 290 A C 2.322 180.018 177.584 0.186 0.000 1.183 290 A CA 1.565 53.788 52.037 0.310 0.000 0.622 290 A CB -0.527 18.681 19.000 0.347 0.000 0.824 290 A HN 0.341 nan 8.150 nan 0.000 0.444 291 A N -0.176 122.741 122.820 0.162 0.000 1.908 291 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 291 A C 2.073 179.707 177.584 0.084 0.000 1.181 291 A CA 1.871 53.990 52.037 0.138 0.000 0.627 291 A CB -0.525 18.562 19.000 0.145 0.000 0.818 291 A HN 0.577 nan 8.150 nan 0.000 0.445 292 E N 0.089 120.323 120.200 0.057 0.000 2.058 292 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 292 E C 2.036 178.650 176.600 0.024 0.000 0.997 292 E CA 1.694 58.109 56.400 0.025 0.000 0.801 292 E CB -0.273 29.426 29.700 -0.000 0.000 0.746 292 E HN 0.796 nan 8.360 nan 0.000 0.450 293 E N 0.052 120.274 120.200 0.037 0.000 2.077 293 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 293 E C 2.015 178.646 176.600 0.051 0.000 0.989 293 E CA 1.053 57.480 56.400 0.045 0.000 0.800 293 E CB -0.172 29.576 29.700 0.079 0.000 0.746 293 E HN 0.263 nan 8.360 nan 0.000 0.452 294 A N 1.752 124.614 122.820 0.069 0.000 1.859 294 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 294 A C 2.535 180.132 177.584 0.022 0.000 1.198 294 A CA 2.506 54.578 52.037 0.057 0.000 0.629 294 A CB -1.258 17.794 19.000 0.086 0.000 0.830 294 A HN 0.466 nan 8.150 nan 0.000 0.446 295 A N -0.725 122.102 122.820 0.012 0.000 1.884 295 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 295 A C 2.311 179.888 177.584 -0.012 0.000 1.197 295 A CA 2.131 54.158 52.037 -0.016 0.000 0.637 295 A CB -0.615 18.378 19.000 -0.013 0.000 0.827 295 A HN 0.554 nan 8.150 nan 0.000 0.450 296 R N -0.843 119.657 120.500 0.001 0.000 2.081 296 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 296 R C 1.978 178.280 176.300 0.004 0.000 1.131 296 R CA 1.850 57.951 56.100 0.002 0.000 0.960 296 R CB -0.256 30.047 30.300 0.005 0.000 0.856 296 R HN 0.412 nan 8.270 nan 0.000 0.436 297 V N 0.751 120.671 119.914 0.010 0.000 2.426 297 V HA -0.051 4.069 4.120 -0.000 0.000 0.242 297 V C 1.273 177.373 176.094 0.010 0.000 1.036 297 V CA 0.845 63.153 62.300 0.013 0.000 1.044 297 V CB -0.055 31.780 31.823 0.021 0.000 0.688 297 V HN 0.197 nan 8.190 nan 0.000 0.462 298 L N 2.248 123.476 121.223 0.007 0.000 2.423 298 L HA 0.136 4.476 4.340 -0.000 0.000 0.249 298 L C 1.333 178.196 176.870 -0.011 0.000 1.276 298 L CA -0.168 54.675 54.840 0.006 0.000 1.199 298 L CB 0.386 42.452 42.059 0.011 0.000 1.407 298 L HN 0.278 nan 8.230 nan 0.000 0.410 299 V N -3.497 116.415 119.914 -0.004 0.000 2.871 299 V HA 0.048 4.168 4.120 -0.000 0.000 0.256 299 V C 0.764 176.855 176.094 -0.004 0.000 1.082 299 V CA 0.592 62.886 62.300 -0.009 0.000 1.105 299 V CB -0.394 31.427 31.823 -0.004 0.000 0.713 299 V HN 0.434 nan 8.190 nan 0.000 0.473 300 D N 1.146 121.551 120.400 0.010 0.000 2.332 300 D HA 0.354 4.994 4.640 -0.000 0.000 0.252 300 D C -1.865 174.452 176.300 0.029 0.000 1.050 300 D CA -1.866 52.145 54.000 0.019 0.000 0.970 300 D CB 1.331 42.148 40.800 0.028 0.000 1.141 300 D HN 0.091 nan 8.370 nan 0.000 0.485 301 P HA -0.041 nan 4.420 nan 0.000 0.223 301 P C 0.153 177.497 177.300 0.074 0.000 1.151 301 P CA 0.687 63.818 63.100 0.052 0.000 0.787 301 P CB 0.304 32.027 31.700 0.038 0.000 0.788 302 V N -5.225 114.729 119.914 0.066 0.000 2.735 302 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 302 V C -3.023 173.130 176.094 0.099 0.000 1.061 302 V CA -3.250 59.097 62.300 0.079 0.000 0.913 302 V CB 1.527 33.390 31.823 0.066 0.000 1.005 302 V HN -0.289 nan 8.190 nan 0.000 0.428 303 P HA 0.277 nan 4.420 nan 0.000 0.268 303 P C 0.021 177.468 177.300 0.247 0.000 1.204 303 P CA 0.289 63.473 63.100 0.140 0.000 0.768 303 P CB 0.630 32.402 31.700 0.119 0.000 0.842 304 S N 2.380 118.164 115.700 0.141 0.000 2.672 304 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 304 S C 0.897 175.399 174.600 -0.163 0.000 1.207 304 S CA -0.399 57.829 58.200 0.046 0.000 1.002 304 S CB 0.340 63.554 63.200 0.023 0.000 0.998 304 S HN 0.465 nan 8.310 nan 0.000 0.542 305 Y N 2.173 122.062 120.300 -0.685 0.000 2.053 305 Y HA -0.164 4.386 4.550 -0.000 0.000 0.277 305 Y C 2.838 178.679 175.900 -0.098 0.000 1.159 305 Y CA 3.152 60.921 58.100 -0.552 0.000 1.125 305 Y CB -1.256 36.929 38.460 -0.459 0.000 0.969 305 Y HN 0.848 nan 8.280 nan 0.000 0.492 306 K N 0.431 120.909 120.400 0.130 0.000 2.089 306 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 306 K C 1.940 178.530 176.600 -0.017 0.000 1.048 306 K CA 2.290 58.631 56.287 0.090 0.000 0.926 306 K CB -1.200 31.362 32.500 0.103 0.000 0.714 306 K HN 0.761 nan 8.250 nan 0.000 0.448 307 Q N -0.258 119.530 119.800 -0.019 0.000 2.167 307 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 307 Q C 2.270 178.246 176.000 -0.041 0.000 0.970 307 Q CA 1.335 57.130 55.803 -0.013 0.000 0.855 307 Q CB -0.151 28.594 28.738 0.011 0.000 0.911 307 Q HN 0.451 nan 8.270 nan 0.000 0.438 308 V N 0.585 120.443 119.914 -0.093 0.000 2.515 308 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 308 V C 2.103 178.117 176.094 -0.132 0.000 1.058 308 V CA 1.721 63.937 62.300 -0.140 0.000 1.064 308 V CB -0.481 31.171 31.823 -0.285 0.000 0.675 308 V HN 0.187 nan 8.190 nan 0.000 0.461 309 K N -0.820 119.489 120.400 -0.152 0.000 2.209 309 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 309 K C 1.970 178.558 176.600 -0.020 0.000 1.048 309 K CA 1.137 57.376 56.287 -0.080 0.000 0.940 309 K CB -0.429 32.031 32.500 -0.068 0.000 0.729 309 K HN 0.545 nan 8.250 nan 0.000 0.451 310 Q N -0.091 119.700 119.800 -0.015 0.000 2.424 310 Q HA 0.241 4.581 4.340 -0.000 0.000 0.204 310 Q C 0.409 176.422 176.000 0.022 0.000 0.933 310 Q CA 0.418 56.228 55.803 0.011 0.000 0.929 310 Q CB -0.139 28.606 28.738 0.012 0.000 1.037 310 Q HN 0.397 nan 8.270 nan 0.000 0.511 311 L N 0.917 122.148 121.223 0.013 0.000 2.382 311 L HA 0.023 4.363 4.340 -0.000 0.000 0.259 311 L C 1.263 178.162 176.870 0.048 0.000 1.291 311 L CA -0.132 54.729 54.840 0.035 0.000 1.176 311 L CB 0.023 42.093 42.059 0.018 0.000 1.373 311 L HN -0.049 nan 8.230 nan 0.000 0.426 312 K N 1.011 121.455 120.400 0.074 0.000 2.005 312 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 312 K C 1.715 178.380 176.600 0.109 0.000 1.044 312 K CA 1.063 57.399 56.287 0.082 0.000 0.942 312 K CB -0.294 32.261 32.500 0.091 0.000 0.727 312 K HN 0.630 nan 8.250 nan 0.000 0.439 313 Y N 0.906 121.217 120.300 0.019 0.000 2.333 313 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 313 Y C 1.951 177.869 175.900 0.030 0.000 1.144 313 Y CA 1.171 59.282 58.100 0.020 0.000 1.228 313 Y CB -0.298 38.173 38.460 0.018 0.000 0.985 313 Y HN -0.046 nan 8.280 nan 0.000 0.542 314 V N -0.620 119.328 119.914 0.056 0.000 2.358 314 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 314 V C 2.547 178.619 176.094 -0.037 0.000 1.047 314 V CA 1.956 64.267 62.300 0.018 0.000 1.035 314 V CB -1.358 30.510 31.823 0.075 0.000 0.658 314 V HN 0.573 nan 8.190 nan 0.000 0.452 315 G N -1.149 107.634 108.800 -0.028 0.000 2.448 315 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 315 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 315 G C 1.597 176.420 174.900 -0.128 0.000 1.127 315 G CA 0.834 45.910 45.100 -0.040 0.000 0.766 315 G HN 0.432 nan 8.290 nan 0.000 0.552 316 M N -0.191 119.293 119.600 -0.194 0.000 2.236 316 M HA 0.042 4.522 4.480 -0.000 0.000 0.266 316 M C 2.634 178.705 176.300 -0.381 0.000 1.070 316 M CA 0.504 55.620 55.300 -0.306 0.000 1.137 316 M CB -0.003 32.449 32.600 -0.248 0.000 1.378 316 M HN 0.074 nan 8.290 nan 0.000 0.426 317 V N 1.029 120.725 119.914 -0.365 0.000 2.380 317 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 317 V C 2.197 178.306 176.094 0.025 0.000 1.063 317 V CA 1.741 63.941 62.300 -0.167 0.000 1.055 317 V CB -0.682 31.122 31.823 -0.033 0.000 0.657 317 V HN 0.465 nan 8.190 nan 0.000 0.455 318 L N -0.293 120.922 121.223 -0.014 0.000 2.072 318 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 318 L C 2.456 179.335 176.870 0.015 0.000 1.079 318 L CA 1.327 56.209 54.840 0.070 0.000 0.752 318 L CB -0.732 41.377 42.059 0.084 0.000 0.906 318 L HN 0.341 nan 8.230 nan 0.000 0.436 319 N N 0.043 118.617 118.700 -0.210 0.000 2.120 319 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 319 N C 1.841 177.131 175.510 -0.367 0.000 1.024 319 N CA 1.159 53.974 53.050 -0.391 0.000 0.852 319 N CB -0.142 37.580 38.487 -1.274 0.000 1.003 319 N HN 0.237 nan 8.380 nan 0.000 0.424 320 E N 1.055 120.999 120.200 -0.427 0.000 2.204 320 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 320 E C 1.662 178.269 176.600 0.012 0.000 0.990 320 E CA 1.022 57.278 56.400 -0.240 0.000 0.821 320 E CB -0.228 29.098 29.700 -0.623 0.000 0.750 320 E HN 0.333 nan 8.360 nan 0.000 0.477 321 A N -0.003 122.965 122.820 0.247 0.000 1.929 321 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 321 A C 2.204 179.939 177.584 0.251 0.000 1.176 321 A CA 0.952 53.253 52.037 0.440 0.000 0.628 321 A CB -0.524 18.786 19.000 0.517 0.000 0.816 321 A HN 0.317 nan 8.150 nan 0.000 0.444 322 L N -0.975 120.352 121.223 0.173 0.000 2.201 322 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 322 L C 2.719 179.659 176.870 0.118 0.000 1.105 322 L CA 1.297 56.201 54.840 0.107 0.000 0.775 322 L CB -0.389 41.710 42.059 0.066 0.000 0.913 322 L HN 0.463 nan 8.230 nan 0.000 0.440 323 R N 0.651 121.233 120.500 0.138 0.000 2.064 323 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 323 R C 2.337 178.594 176.300 -0.072 0.000 1.144 323 R CA 1.502 57.594 56.100 -0.012 0.000 0.932 323 R CB -0.254 29.939 30.300 -0.179 0.000 0.833 323 R HN 0.224 nan 8.270 nan 0.000 0.429 324 L N -1.246 119.853 121.223 -0.208 0.000 2.093 324 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 324 L C 0.426 176.761 176.870 -0.892 0.000 1.085 324 L CA 1.089 55.626 54.840 -0.505 0.000 0.755 324 L CB -0.035 41.794 42.059 -0.383 0.000 0.904 324 L HN 0.293 nan 8.230 nan 0.000 0.435 325 W N -0.138 121.063 121.300 -0.165 0.000 2.162 325 W HA 0.282 4.941 4.660 -0.000 0.000 0.292 325 W C -2.359 173.991 176.519 -0.283 0.000 0.998 325 W CA -1.734 55.358 57.345 -0.421 0.000 1.570 325 W CB 0.646 29.362 29.460 -1.240 0.000 1.644 325 W HN -0.248 nan 8.180 nan 0.000 0.360 326 P HA 0.045 nan 4.420 nan 0.000 0.271 326 P C 1.006 178.329 177.300 0.039 0.000 1.226 326 P CA 0.470 63.567 63.100 -0.004 0.000 0.765 326 P CB 1.402 33.059 31.700 -0.071 0.000 0.835 327 T N -0.006 114.573 114.554 0.042 0.000 3.023 327 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 327 T C 1.081 175.818 174.700 0.063 0.000 1.093 327 T CA 0.384 62.551 62.100 0.111 0.000 1.129 327 T CB -0.157 68.800 68.868 0.149 0.000 0.899 327 T HN 0.419 nan 8.240 nan 0.000 0.491 328 A N 3.435 126.266 122.820 0.019 0.000 2.910 328 A HA 0.534 4.853 4.320 -0.000 0.000 0.316 328 A C -1.378 176.245 177.584 0.065 0.000 1.493 328 A CA -1.614 50.454 52.037 0.053 0.000 1.150 328 A CB 0.327 19.364 19.000 0.061 0.000 1.159 328 A HN 0.258 nan 8.150 nan 0.000 0.526 329 P HA 0.156 nan 4.420 nan 0.000 0.239 329 P C 0.170 177.475 177.300 0.009 0.000 1.184 329 P CA 1.254 64.375 63.100 0.036 0.000 0.760 329 P CB 0.083 31.827 31.700 0.073 0.000 0.884 330 A N -0.212 122.640 122.820 0.053 0.000 2.594 330 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 330 A C -1.432 176.219 177.584 0.113 0.000 1.056 330 A CA -0.706 51.324 52.037 -0.011 0.000 0.693 330 A CB 0.603 19.591 19.000 -0.020 0.000 1.278 330 A HN 0.061 nan 8.150 nan 0.000 0.408 331 F N -0.334 119.567 119.950 -0.081 0.000 2.626 331 F HA 0.890 5.417 4.527 -0.000 0.000 0.311 331 F C -0.164 175.543 175.800 -0.156 0.000 1.088 331 F CA -0.850 57.084 58.000 -0.111 0.000 0.949 331 F CB 1.636 40.579 39.000 -0.095 0.000 1.322 331 F HN 0.593 nan 8.300 nan 0.000 0.461 332 S N 1.835 117.537 115.700 0.002 0.000 2.509 332 S HA 0.863 5.333 4.470 -0.000 0.000 0.297 332 S C -1.082 173.509 174.600 -0.014 0.000 1.118 332 S CA -0.478 57.656 58.200 -0.109 0.000 1.074 332 S CB 0.861 63.986 63.200 -0.124 0.000 1.038 332 S HN 0.659 nan 8.310 nan 0.000 0.498 333 L N 3.927 125.110 121.223 -0.067 0.000 2.323 333 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 333 L C -1.072 175.859 176.870 0.102 0.000 1.012 333 L CA -1.108 53.730 54.840 -0.002 0.000 0.820 333 L CB 1.686 43.684 42.059 -0.101 0.000 1.334 333 L HN 0.791 nan 8.230 nan 0.000 0.427 334 Y N -0.145 120.221 120.300 0.109 0.000 2.477 334 Y HA 0.869 5.419 4.550 -0.000 0.000 0.347 334 Y C -0.330 175.707 175.900 0.229 0.000 0.981 334 Y CA -1.571 56.607 58.100 0.131 0.000 1.033 334 Y CB 1.328 39.848 38.460 0.099 0.000 1.245 334 Y HN 0.645 nan 8.280 nan 0.000 0.455 335 A N 4.128 127.133 122.820 0.309 0.000 2.492 335 A HA 0.230 4.550 4.320 -0.000 0.000 0.254 335 A C 0.698 178.289 177.584 0.012 0.000 1.091 335 A CA -0.425 51.684 52.037 0.120 0.000 0.768 335 A CB 0.256 19.347 19.000 0.152 0.000 1.028 335 A HN 1.012 nan 8.150 nan 0.000 0.498 336 K N 0.705 120.969 120.400 -0.226 0.000 2.103 336 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 336 K C 0.248 176.809 176.600 -0.066 0.000 1.052 336 K CA 1.093 57.300 56.287 -0.133 0.000 0.945 336 K CB 0.092 32.451 32.500 -0.236 0.000 0.722 336 K HN 0.773 nan 8.250 nan 0.000 0.443 337 E N 0.103 120.233 120.200 -0.118 0.000 2.458 337 E HA 0.146 4.496 4.350 -0.000 0.000 0.278 337 E C -1.460 175.090 176.600 -0.084 0.000 1.004 337 E CA -0.704 55.645 56.400 -0.085 0.000 0.823 337 E CB 1.028 30.669 29.700 -0.098 0.000 1.396 337 E HN -0.061 nan 8.360 nan 0.000 0.463 338 D N 0.983 121.351 120.400 -0.053 0.000 2.488 338 D HA 0.242 4.882 4.640 -0.000 0.000 0.238 338 D C -0.095 176.172 176.300 -0.054 0.000 1.138 338 D CA 1.049 55.029 54.000 -0.035 0.000 0.873 338 D CB 0.622 41.410 40.800 -0.021 0.000 1.183 338 D HN 0.202 nan 8.370 nan 0.000 0.458 339 T N 0.200 114.737 114.554 -0.029 0.000 2.802 339 T HA 0.428 4.778 4.350 -0.000 0.000 0.311 339 T C -1.533 173.190 174.700 0.039 0.000 1.405 339 T CA -0.670 61.411 62.100 -0.030 0.000 1.016 339 T CB 1.012 69.806 68.868 -0.122 0.000 1.352 339 T HN -0.007 nan 8.240 nan 0.000 0.498 340 V N 3.441 123.385 119.914 0.049 0.000 2.435 340 V HA 0.718 4.838 4.120 -0.000 0.000 0.290 340 V C -0.429 175.744 176.094 0.131 0.000 1.030 340 V CA -0.766 61.583 62.300 0.082 0.000 0.881 340 V CB 1.388 33.237 31.823 0.044 0.000 0.983 340 V HN 0.779 nan 8.190 nan 0.000 0.445 341 L N 3.752 125.085 121.223 0.184 0.000 2.346 341 L HA 0.833 5.173 4.340 -0.000 0.000 0.276 341 L C 0.950 177.970 176.870 0.250 0.000 1.006 341 L CA 1.030 55.998 54.840 0.213 0.000 0.817 341 L CB 1.618 43.794 42.059 0.195 0.000 1.272 341 L HN 0.907 nan 8.230 nan 0.000 0.421 342 G N 2.901 111.811 108.800 0.183 0.000 2.187 342 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.261 342 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.261 342 G C 1.013 175.979 174.900 0.111 0.000 1.000 342 G CA 0.636 45.844 45.100 0.180 0.000 0.718 342 G HN 1.940 nan 8.290 nan 0.000 0.519 343 G N -0.852 107.995 108.800 0.078 0.000 2.280 343 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.282 343 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.282 343 G C 0.790 175.660 174.900 -0.049 0.000 1.000 343 G CA 1.695 46.807 45.100 0.021 0.000 0.751 343 G HN 0.869 nan 8.290 nan 0.000 0.515 344 E N -2.105 118.030 120.200 -0.108 0.000 2.441 344 E HA 0.189 4.539 4.350 -0.000 0.000 0.212 344 E C -0.383 175.892 176.600 -0.542 0.000 0.840 344 E CA 0.033 56.175 56.400 -0.430 0.000 1.143 344 E CB 0.705 29.933 29.700 -0.788 0.000 1.153 344 E HN 0.560 nan 8.360 nan 0.000 0.539 345 Y N 2.253 122.566 120.300 0.022 0.000 2.376 345 Y HA 0.325 4.875 4.550 -0.000 0.000 0.326 345 Y C -2.442 173.476 175.900 0.029 0.000 0.970 345 Y CA -3.081 55.032 58.100 0.022 0.000 1.248 345 Y CB 1.067 39.537 38.460 0.017 0.000 1.117 345 Y HN -0.081 nan 8.280 nan 0.000 0.476 346 P HA 0.260 nan 4.420 nan 0.000 0.275 346 P C -0.711 176.650 177.300 0.102 0.000 1.228 346 P CA -0.062 63.090 63.100 0.088 0.000 0.786 346 P CB 1.700 33.428 31.700 0.046 0.000 0.927 347 L N 1.678 122.956 121.223 0.091 0.000 2.381 347 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 347 L C 0.611 177.517 176.870 0.061 0.000 0.997 347 L CA -0.841 54.054 54.840 0.092 0.000 0.818 347 L CB 2.328 44.472 42.059 0.142 0.000 1.310 347 L HN 0.270 nan 8.230 nan 0.000 0.416 348 E N 2.345 122.577 120.200 0.054 0.000 2.266 348 E HA 0.144 4.494 4.350 -0.000 0.000 0.277 348 E C -0.500 176.124 176.600 0.041 0.000 1.018 348 E CA -0.727 55.694 56.400 0.034 0.000 0.840 348 E CB 1.961 31.676 29.700 0.025 0.000 1.082 348 E HN 0.312 nan 8.360 nan 0.000 0.395 349 K N 0.979 121.391 120.400 0.021 0.000 2.511 349 K HA -0.174 4.146 4.320 -0.000 0.000 0.277 349 K C 0.692 177.322 176.600 0.050 0.000 1.025 349 K CA 1.412 57.716 56.287 0.027 0.000 1.112 349 K CB -0.090 32.408 32.500 -0.003 0.000 0.859 349 K HN 0.831 nan 8.250 nan 0.000 0.485 350 G N 3.350 112.224 108.800 0.123 0.000 2.199 350 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 350 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 350 G C -0.229 174.740 174.900 0.115 0.000 0.982 350 G CA 0.260 45.422 45.100 0.103 0.000 0.632 350 G HN 0.746 nan 8.290 nan 0.000 0.529 351 D N 1.551 122.021 120.400 0.117 0.000 2.488 351 D HA 0.416 5.056 4.640 -0.000 0.000 0.238 351 D C 0.749 177.114 176.300 0.108 0.000 1.138 351 D CA 0.526 54.579 54.000 0.089 0.000 0.873 351 D CB 0.525 41.374 40.800 0.082 0.000 1.183 351 D HN 0.540 nan 8.370 nan 0.000 0.458 352 E N 1.256 121.477 120.200 0.035 0.000 2.249 352 E HA 0.420 4.770 4.350 -0.000 0.000 0.280 352 E C -0.469 176.056 176.600 -0.125 0.000 1.016 352 E CA -0.517 55.875 56.400 -0.013 0.000 0.830 352 E CB 1.133 30.804 29.700 -0.048 0.000 1.081 352 E HN 0.264 nan 8.360 nan 0.000 0.395 353 L N 3.180 124.294 121.223 -0.183 0.000 2.341 353 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 353 L C -0.521 176.100 176.870 -0.415 0.000 1.005 353 L CA -0.843 53.799 54.840 -0.330 0.000 0.818 353 L CB 1.237 43.062 42.059 -0.389 0.000 1.259 353 L HN 0.379 nan 8.230 nan 0.000 0.418 354 M N 3.401 122.651 119.600 -0.585 0.000 2.129 354 M HA 0.337 4.817 4.480 -0.000 0.000 0.348 354 M C -0.641 175.344 176.300 -0.526 0.000 1.116 354 M CA -0.699 54.223 55.300 -0.631 0.000 1.022 354 M CB 1.748 33.703 32.600 -1.074 0.000 1.599 354 M HN 0.174 nan 8.290 nan 0.000 0.449 355 V N 5.663 125.218 119.914 -0.599 0.000 2.408 355 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 355 V C -0.053 175.792 176.094 -0.416 0.000 1.047 355 V CA -0.641 61.281 62.300 -0.629 0.000 0.937 355 V CB 1.012 32.135 31.823 -1.166 0.000 0.999 355 V HN 0.598 nan 8.190 nan 0.000 0.472 356 L N 7.151 128.236 121.223 -0.230 0.000 2.315 356 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 356 L C 0.960 177.723 176.870 -0.178 0.000 1.088 356 L CA 0.547 55.316 54.840 -0.119 0.000 0.899 356 L CB 0.294 42.352 42.059 -0.001 0.000 1.277 356 L HN 0.589 nan 8.230 nan 0.000 0.431 357 I N 4.701 125.133 120.570 -0.231 0.000 2.226 357 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 357 I C -0.529 175.296 176.117 -0.487 0.000 1.100 357 I CA 0.761 61.831 61.300 -0.383 0.000 1.374 357 I CB -1.400 36.387 38.000 -0.355 0.000 1.057 357 I HN 0.471 nan 8.210 nan 0.000 0.413 358 P HA -0.158 nan 4.420 nan 0.000 0.218 358 P C 1.559 178.719 177.300 -0.233 0.000 1.149 358 P CA 1.360 64.278 63.100 -0.304 0.000 0.817 358 P CB -0.084 31.460 31.700 -0.259 0.000 0.785 359 Q N -0.658 119.052 119.800 -0.151 0.000 2.062 359 Q HA -0.062 4.278 4.340 -0.000 0.000 0.196 359 Q C 2.229 178.214 176.000 -0.025 0.000 0.967 359 Q CA 0.709 56.467 55.803 -0.075 0.000 0.832 359 Q CB -1.354 27.369 28.738 -0.026 0.000 0.899 359 Q HN 0.178 nan 8.270 nan 0.000 0.442 360 L N 1.084 122.280 121.223 -0.044 0.000 2.010 360 L HA -0.263 4.077 4.340 -0.000 0.000 0.219 360 L C 1.915 178.939 176.870 0.256 0.000 1.077 360 L CA 2.071 56.948 54.840 0.063 0.000 0.773 360 L CB -0.904 41.149 42.059 -0.010 0.000 0.892 360 L HN 0.364 nan 8.230 nan 0.000 0.436 361 H N -1.335 117.766 119.070 0.052 0.000 2.561 361 H HA 0.000 4.556 4.556 -0.000 0.000 0.278 361 H C 1.074 176.212 175.328 -0.318 0.000 1.014 361 H CA 0.340 56.346 56.048 -0.071 0.000 1.211 361 H CB 0.063 29.710 29.762 -0.192 0.000 1.365 361 H HN 0.376 nan 8.280 nan 0.000 0.594 362 R N 0.745 121.238 120.500 -0.011 0.000 2.546 362 R HA 0.014 4.354 4.340 -0.000 0.000 0.320 362 R C -0.321 176.051 176.300 0.120 0.000 1.021 362 R CA -0.207 55.863 56.100 -0.050 0.000 1.088 362 R CB 0.518 30.761 30.300 -0.095 0.000 1.278 362 R HN 0.095 nan 8.270 nan 0.000 0.557 363 D N 1.508 122.089 120.400 0.303 0.000 2.383 363 D HA 0.010 4.650 4.640 -0.000 0.000 0.245 363 D C 0.555 177.038 176.300 0.305 0.000 1.263 363 D CA 0.279 54.444 54.000 0.275 0.000 0.936 363 D CB 0.710 41.661 40.800 0.250 0.000 1.053 363 D HN -0.034 nan 8.370 nan 0.000 0.507 364 K N 0.992 121.501 120.400 0.180 0.000 2.173 364 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 364 K C 1.798 178.447 176.600 0.082 0.000 1.046 364 K CA 1.676 58.044 56.287 0.135 0.000 0.929 364 K CB -0.096 32.452 32.500 0.081 0.000 0.720 364 K HN 0.530 nan 8.250 nan 0.000 0.453 365 T N -1.236 113.350 114.554 0.053 0.000 3.155 365 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 365 T C 1.329 175.989 174.700 -0.065 0.000 1.160 365 T CA 0.599 62.700 62.100 0.001 0.000 1.075 365 T CB 0.009 68.880 68.868 0.005 0.000 0.921 365 T HN 0.037 nan 8.240 nan 0.000 0.533 366 I N -2.558 117.945 120.570 -0.112 0.000 4.655 366 I HA 0.331 4.500 4.170 -0.000 0.000 0.333 366 I C 0.630 176.367 176.117 -0.633 0.000 1.312 366 I CA -0.080 60.983 61.300 -0.396 0.000 1.270 366 I CB -0.029 37.667 38.000 -0.506 0.000 1.318 366 I HN 0.329 nan 8.210 nan 0.000 0.456 367 W N 1.646 122.914 121.300 -0.054 0.000 2.661 367 W HA 0.479 5.139 4.660 -0.000 0.000 0.288 367 W C 1.319 177.794 176.519 -0.072 0.000 1.014 367 W CA 0.635 57.930 57.345 -0.084 0.000 1.396 367 W CB 0.759 30.172 29.460 -0.077 0.000 0.963 367 W HN 0.119 nan 8.180 nan 0.000 0.584 368 G N 1.364 110.242 108.800 0.129 0.000 2.698 368 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 368 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 368 G C -0.142 174.810 174.900 0.087 0.000 1.345 368 G CA -0.010 45.136 45.100 0.076 0.000 0.871 368 G HN 0.021 nan 8.290 nan 0.000 0.540 369 D N 0.564 120.996 120.400 0.053 0.000 2.234 369 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 369 D C 1.726 178.048 176.300 0.037 0.000 0.962 369 D CA 1.451 55.477 54.000 0.043 0.000 0.855 369 D CB -0.031 40.787 40.800 0.031 0.000 0.951 369 D HN 0.600 nan 8.370 nan 0.000 0.500 370 D N 0.955 121.376 120.400 0.035 0.000 2.856 370 D HA -0.058 4.582 4.640 -0.000 0.000 0.242 370 D C 1.683 177.980 176.300 -0.004 0.000 1.226 370 D CA -0.019 53.992 54.000 0.020 0.000 0.855 370 D CB -0.238 40.574 40.800 0.020 0.000 1.065 370 D HN 0.173 nan 8.370 nan 0.000 0.462 371 V N -1.991 117.919 119.914 -0.008 0.000 2.490 371 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 371 V C 1.800 177.827 176.094 -0.112 0.000 1.061 371 V CA 1.144 63.398 62.300 -0.076 0.000 1.064 371 V CB -0.438 31.350 31.823 -0.058 0.000 0.670 371 V HN 0.048 nan 8.190 nan 0.000 0.461 372 E N 0.616 120.786 120.200 -0.049 0.000 2.371 372 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 372 E C 0.740 177.351 176.600 0.019 0.000 1.012 372 E CA 0.152 56.541 56.400 -0.019 0.000 0.860 372 E CB -0.006 29.708 29.700 0.023 0.000 0.811 372 E HN 0.794 nan 8.360 nan 0.000 0.502 373 E N 0.455 120.661 120.200 0.009 0.000 2.373 373 E HA 0.071 4.421 4.350 -0.000 0.000 0.267 373 E C -0.693 175.907 176.600 0.000 0.000 1.032 373 E CA -0.316 56.108 56.400 0.040 0.000 0.889 373 E CB 0.530 30.251 29.700 0.036 0.000 0.984 373 E HN -0.085 nan 8.360 nan 0.000 0.425 374 F N 3.555 123.429 119.950 -0.128 0.000 2.413 374 F HA 0.246 4.773 4.527 -0.000 0.000 0.359 374 F C 0.063 175.805 175.800 -0.097 0.000 1.122 374 F CA -0.216 57.638 58.000 -0.243 0.000 1.160 374 F CB 0.341 39.129 39.000 -0.352 0.000 1.146 374 F HN 0.243 nan 8.300 nan 0.000 0.514 375 R N 7.740 127.946 120.500 -0.489 0.000 2.855 375 R HA 0.293 4.633 4.340 -0.000 0.000 0.261 375 R C -2.403 173.706 176.300 -0.318 0.000 1.826 375 R CA -1.413 54.526 56.100 -0.268 0.000 1.435 375 R CB 0.889 31.127 30.300 -0.102 0.000 1.383 375 R HN 0.300 nan 8.270 nan 0.000 0.583 376 P HA -0.161 nan 4.420 nan 0.000 0.220 376 P C 0.267 177.534 177.300 -0.056 0.000 1.144 376 P CA 1.111 64.000 63.100 -0.352 0.000 0.800 376 P CB 0.436 31.787 31.700 -0.581 0.000 0.772 377 E N -0.527 119.689 120.200 0.026 0.000 2.077 377 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 377 E C 1.916 178.537 176.600 0.036 0.000 0.989 377 E CA 0.828 57.286 56.400 0.097 0.000 0.800 377 E CB -0.594 29.167 29.700 0.101 0.000 0.746 377 E HN 0.133 nan 8.360 nan 0.000 0.452 378 R N -0.685 119.797 120.500 -0.030 0.000 2.335 378 R HA -0.259 4.081 4.340 -0.000 0.000 0.263 378 R C 1.519 177.672 176.300 -0.245 0.000 1.110 378 R CA 1.966 57.983 56.100 -0.138 0.000 0.973 378 R CB -0.643 29.523 30.300 -0.223 0.000 0.915 378 R HN 0.242 nan 8.270 nan 0.000 0.466 379 F N 0.155 120.051 119.950 -0.091 0.000 2.765 379 F HA 0.081 4.608 4.527 -0.000 0.000 0.302 379 F C 1.833 177.598 175.800 -0.058 0.000 1.111 379 F CA 0.066 58.003 58.000 -0.106 0.000 1.359 379 F CB 0.167 39.064 39.000 -0.173 0.000 1.097 379 F HN 0.026 nan 8.300 nan 0.000 0.577 380 E N 0.264 120.518 120.200 0.089 0.000 2.086 380 E HA -0.268 4.082 4.350 -0.000 0.000 0.200 380 E C 0.578 177.201 176.600 0.037 0.000 1.012 380 E CA 1.233 57.673 56.400 0.067 0.000 0.812 380 E CB -0.174 29.556 29.700 0.049 0.000 0.743 380 E HN 0.123 nan 8.360 nan 0.000 0.453 381 N N -0.065 118.633 118.700 -0.004 0.000 2.558 381 N HA 0.076 4.816 4.740 -0.000 0.000 0.242 381 N C -1.936 173.554 175.510 -0.034 0.000 0.979 381 N CA -1.777 51.262 53.050 -0.018 0.000 0.931 381 N CB 1.241 39.707 38.487 -0.035 0.000 1.122 381 N HN -0.165 nan 8.380 nan 0.000 0.508 382 P HA -0.116 nan 4.420 nan 0.000 0.215 382 P C 0.748 178.038 177.300 -0.016 0.000 1.157 382 P CA 1.178 64.290 63.100 0.020 0.000 0.868 382 P CB 0.377 32.106 31.700 0.049 0.000 0.788 383 S N -0.102 115.586 115.700 -0.020 0.000 2.453 383 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 383 S C 2.037 176.599 174.600 -0.063 0.000 1.005 383 S CA 0.798 58.979 58.200 -0.032 0.000 0.949 383 S CB -0.755 62.434 63.200 -0.019 0.000 0.774 383 S HN 0.204 nan 8.310 nan 0.000 0.510 384 A N 0.866 123.637 122.820 -0.082 0.000 2.248 384 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 384 A C 0.595 178.067 177.584 -0.187 0.000 1.174 384 A CA 0.597 52.562 52.037 -0.120 0.000 0.750 384 A CB -0.292 18.638 19.000 -0.117 0.000 0.780 384 A HN 0.320 nan 8.150 nan 0.000 0.478 385 I N 1.221 121.681 120.570 -0.183 0.000 2.312 385 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 385 I C -2.469 173.557 176.117 -0.152 0.000 1.008 385 I CA -2.889 58.267 61.300 -0.241 0.000 1.226 385 I CB 0.723 38.582 38.000 -0.235 0.000 1.371 385 I HN -0.021 nan 8.210 nan 0.000 0.468 386 P HA 0.103 nan 4.420 nan 0.000 0.271 386 P C -0.141 177.120 177.300 -0.064 0.000 1.216 386 P CA -0.372 62.662 63.100 -0.110 0.000 0.776 386 P CB 0.514 32.142 31.700 -0.121 0.000 0.881 387 Q N 1.888 121.639 119.800 -0.082 0.000 2.352 387 Q HA -0.180 4.159 4.340 -0.000 0.000 0.326 387 Q C 0.001 175.956 176.000 -0.075 0.000 1.135 387 Q CA 0.783 56.481 55.803 -0.175 0.000 1.000 387 Q CB -0.323 28.230 28.738 -0.308 0.000 1.237 387 Q HN 0.572 nan 8.270 nan 0.000 0.409 388 H N 0.057 119.208 119.070 0.135 0.000 3.010 388 H HA -0.297 4.258 4.556 -0.000 0.000 0.272 388 H C 0.553 175.989 175.328 0.179 0.000 1.151 388 H CA 0.343 56.484 56.048 0.155 0.000 1.159 388 H CB -1.426 28.404 29.762 0.112 0.000 1.295 388 H HN 0.604 nan 8.280 nan 0.000 0.344 389 A N -0.072 122.909 122.820 0.268 0.000 2.095 389 A HA 0.254 4.574 4.320 -0.000 0.000 0.212 389 A C 0.417 178.361 177.584 0.599 0.000 1.162 389 A CA 0.553 52.765 52.037 0.292 0.000 0.753 389 A CB 0.437 19.449 19.000 0.019 0.000 0.840 389 A HN 0.261 nan 8.150 nan 0.000 0.468 390 F N 0.675 120.859 119.950 0.391 0.000 2.610 390 F HA 0.488 5.015 4.527 -0.000 0.000 0.355 390 F C -0.293 175.787 175.800 0.467 0.000 1.140 390 F CA -1.026 57.248 58.000 0.456 0.000 1.037 390 F CB 1.407 40.640 39.000 0.388 0.000 1.287 390 F HN -0.178 nan 8.300 nan 0.000 0.457 391 K N 6.755 127.351 120.400 0.327 0.000 3.084 391 K HA 0.247 4.567 4.320 -0.000 0.000 0.210 391 K C -2.167 174.462 176.600 0.047 0.000 1.137 391 K CA -1.050 55.365 56.287 0.213 0.000 1.010 391 K CB 0.560 33.271 32.500 0.351 0.000 0.806 391 K HN 0.345 nan 8.250 nan 0.000 0.460 392 P HA -0.063 nan 4.420 nan 0.000 0.228 392 P C 0.291 177.321 177.300 -0.451 0.000 1.151 392 P CA 0.768 63.650 63.100 -0.364 0.000 0.770 392 P CB 0.032 31.346 31.700 -0.643 0.000 0.786 393 F N -0.507 119.421 119.950 -0.036 0.000 2.735 393 F HA 0.444 4.971 4.527 -0.000 0.000 0.304 393 F C 1.672 177.412 175.800 -0.101 0.000 1.119 393 F CA 0.345 58.332 58.000 -0.021 0.000 1.280 393 F CB 0.207 39.217 39.000 0.016 0.000 0.994 393 F HN 0.028 nan 8.300 nan 0.000 0.520 394 G N 1.645 110.390 108.800 -0.092 0.000 2.553 394 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 394 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 394 G C -0.854 173.826 174.900 -0.368 0.000 1.277 394 G CA -0.263 44.457 45.100 -0.632 0.000 0.910 394 G HN 0.494 nan 8.290 nan 0.000 0.576 395 N N -0.311 118.120 118.700 -0.448 0.000 2.287 395 N HA 0.658 5.398 4.740 -0.000 0.000 0.289 395 N C 0.533 176.006 175.510 -0.061 0.000 1.066 395 N CA 1.474 54.443 53.050 -0.136 0.000 0.841 395 N CB 1.515 39.970 38.487 -0.053 0.000 1.599 395 N HN 2.448 nan 8.380 nan 0.000 0.476 396 G N 1.922 110.748 108.800 0.045 0.000 2.564 396 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.273 396 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.273 396 G C 0.612 175.548 174.900 0.061 0.000 1.242 396 G CA 0.575 45.709 45.100 0.057 0.000 0.951 396 G HN 0.846 nan 8.290 nan 0.000 0.564 397 Q N 0.002 119.835 119.800 0.056 0.000 2.508 397 Q HA -0.008 4.332 4.340 -0.000 0.000 0.214 397 Q C 1.673 177.746 176.000 0.123 0.000 0.979 397 Q CA 1.468 57.337 55.803 0.109 0.000 0.911 397 Q CB 0.036 28.834 28.738 0.100 0.000 0.969 397 Q HN 0.453 nan 8.270 nan 0.000 0.504 398 R N 0.224 120.717 120.500 -0.012 0.000 2.509 398 R HA 0.394 4.734 4.340 -0.000 0.000 0.300 398 R C 0.033 176.317 176.300 -0.028 0.000 0.985 398 R CA 0.380 56.454 56.100 -0.043 0.000 1.092 398 R CB 0.366 30.528 30.300 -0.230 0.000 1.237 398 R HN 0.272 nan 8.270 nan 0.000 0.546 399 A N 0.718 123.544 122.820 0.009 0.000 2.466 399 A HA 0.007 4.327 4.320 -0.000 0.000 0.238 399 A C 0.496 178.135 177.584 0.092 0.000 1.074 399 A CA -0.277 51.770 52.037 0.016 0.000 0.774 399 A CB 0.194 19.225 19.000 0.051 0.000 1.015 399 A HN 0.489 nan 8.150 nan 0.000 0.498 400 C N 3.164 122.535 119.300 0.118 0.000 2.067 400 C HA -0.082 4.378 4.460 -0.000 0.000 0.408 400 C C 1.744 176.760 174.990 0.044 0.000 1.539 400 C CA 0.615 59.721 59.018 0.145 0.000 1.434 400 C CB -2.231 25.704 27.740 0.326 0.000 2.621 400 C HN 0.774 nan 8.230 nan 0.000 0.610 401 I N 4.553 125.119 120.570 -0.008 0.000 2.676 401 I HA 0.038 4.207 4.170 -0.000 0.000 0.259 401 I C 1.988 177.828 176.117 -0.463 0.000 1.194 401 I CA 1.647 62.838 61.300 -0.183 0.000 1.473 401 I CB -0.059 37.831 38.000 -0.183 0.000 1.096 401 I HN 0.899 nan 8.210 nan 0.000 0.443 402 G N -0.335 108.288 108.800 -0.295 0.000 3.371 402 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.248 402 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.248 402 G C 1.122 176.063 174.900 0.067 0.000 1.161 402 G CA -0.198 44.800 45.100 -0.169 0.000 0.796 402 G HN 0.378 nan 8.290 nan 0.000 0.539 403 Q N -0.003 119.744 119.800 -0.089 0.000 2.047 403 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 403 Q C 2.349 178.246 176.000 -0.172 0.000 1.005 403 Q CA 1.836 57.379 55.803 -0.433 0.000 0.866 403 Q CB 0.031 28.345 28.738 -0.706 0.000 0.938 403 Q HN 0.337 nan 8.270 nan 0.000 0.414 404 Q N -0.675 119.128 119.800 0.005 0.000 2.172 404 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 404 Q C 1.801 177.962 176.000 0.267 0.000 0.964 404 Q CA 0.899 56.774 55.803 0.120 0.000 0.855 404 Q CB -0.380 28.442 28.738 0.140 0.000 0.918 404 Q HN 0.415 nan 8.270 nan 0.000 0.444 405 F N 1.455 121.538 119.950 0.221 0.000 2.069 405 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 405 F C 2.162 178.108 175.800 0.243 0.000 1.113 405 F CA 1.589 59.756 58.000 0.277 0.000 1.214 405 F CB -0.346 38.851 39.000 0.329 0.000 0.978 405 F HN 0.068 nan 8.300 nan 0.000 0.474 406 A N 0.201 123.341 122.820 0.534 0.000 1.933 406 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 406 A C 2.284 180.044 177.584 0.293 0.000 1.175 406 A CA 1.782 54.080 52.037 0.436 0.000 0.628 406 A CB -1.076 18.197 19.000 0.455 0.000 0.814 406 A HN 0.500 nan 8.150 nan 0.000 0.444 407 L N -2.130 119.244 121.223 0.251 0.000 2.131 407 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 407 L C 2.562 179.516 176.870 0.140 0.000 1.087 407 L CA 1.340 56.295 54.840 0.192 0.000 0.767 407 L CB -0.582 41.569 42.059 0.153 0.000 0.917 407 L HN 0.561 nan 8.230 nan 0.000 0.441 408 H N 0.407 119.505 119.070 0.047 0.000 2.290 408 H HA -0.256 4.300 4.556 -0.000 0.000 0.298 408 H C 2.247 177.563 175.328 -0.019 0.000 1.087 408 H CA 2.340 58.385 56.048 -0.004 0.000 1.291 408 H CB 0.154 29.910 29.762 -0.012 0.000 1.369 408 H HN 0.291 nan 8.280 nan 0.000 0.492 409 E N -0.356 119.849 120.200 0.008 0.000 2.058 409 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 409 E C 2.278 178.875 176.600 -0.005 0.000 0.997 409 E CA 1.060 57.438 56.400 -0.037 0.000 0.801 409 E CB -0.273 29.429 29.700 0.003 0.000 0.746 409 E HN 0.561 nan 8.360 nan 0.000 0.450 410 A N 0.225 123.081 122.820 0.060 0.000 1.898 410 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 410 A C 2.382 179.992 177.584 0.042 0.000 1.181 410 A CA 1.954 54.040 52.037 0.082 0.000 0.620 410 A CB -0.867 18.215 19.000 0.137 0.000 0.819 410 A HN 0.371 nan 8.150 nan 0.000 0.442 411 T N 0.377 114.934 114.554 0.004 0.000 2.737 411 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 411 T C 1.862 176.526 174.700 -0.059 0.000 1.038 411 T CA 1.427 63.513 62.100 -0.023 0.000 1.144 411 T CB -0.504 68.332 68.868 -0.052 0.000 0.866 411 T HN 0.355 nan 8.240 nan 0.000 0.434 412 L N 1.754 122.885 121.223 -0.154 0.000 1.978 412 L HA -0.117 4.223 4.340 -0.000 0.000 0.218 412 L C 2.419 179.266 176.870 -0.039 0.000 1.075 412 L CA 1.821 56.577 54.840 -0.141 0.000 0.767 412 L CB -1.067 40.846 42.059 -0.243 0.000 0.890 412 L HN 0.108 nan 8.230 nan 0.000 0.434 413 V N -0.629 119.270 119.914 -0.025 0.000 2.307 413 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 413 V C 2.541 178.674 176.094 0.066 0.000 1.045 413 V CA 1.630 63.935 62.300 0.009 0.000 1.024 413 V CB -0.778 31.048 31.823 0.005 0.000 0.651 413 V HN 0.536 nan 8.190 nan 0.000 0.449 414 L N 1.447 122.717 121.223 0.078 0.000 2.042 414 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 414 L C 2.339 179.301 176.870 0.153 0.000 1.076 414 L CA 2.486 57.399 54.840 0.122 0.000 0.749 414 L CB -1.460 40.667 42.059 0.113 0.000 0.893 414 L HN 0.297 nan 8.230 nan 0.000 0.432 415 G N -1.087 107.780 108.800 0.112 0.000 2.421 415 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 415 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 415 G C 1.582 176.573 174.900 0.150 0.000 1.171 415 G CA 0.991 46.161 45.100 0.116 0.000 0.775 415 G HN 0.401 nan 8.290 nan 0.000 0.543 416 M N -0.175 119.516 119.600 0.150 0.000 2.108 416 M HA -0.035 4.445 4.480 -0.000 0.000 0.261 416 M C 2.762 179.282 176.300 0.366 0.000 1.066 416 M CA 1.463 56.903 55.300 0.233 0.000 1.107 416 M CB -0.354 32.343 32.600 0.163 0.000 1.356 416 M HN 0.227 nan 8.290 nan 0.000 0.406 417 M N -0.070 119.741 119.600 0.351 0.000 2.080 417 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 417 M C 2.056 178.762 176.300 0.677 0.000 1.068 417 M CA 1.679 57.330 55.300 0.586 0.000 1.109 417 M CB -0.493 32.401 32.600 0.490 0.000 1.342 417 M HN 0.285 nan 8.290 nan 0.000 0.405 418 L N -0.473 121.021 121.223 0.453 0.000 2.109 418 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 418 L C 2.518 179.530 176.870 0.237 0.000 1.086 418 L CA 0.996 56.074 54.840 0.396 0.000 0.760 418 L CB -0.666 41.565 42.059 0.286 0.000 0.910 418 L HN 0.296 nan 8.230 nan 0.000 0.437 419 K N -0.533 119.954 120.400 0.146 0.000 2.103 419 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 419 K C 1.946 178.428 176.600 -0.196 0.000 1.048 419 K CA 1.431 57.688 56.287 -0.049 0.000 0.930 419 K CB 0.014 32.430 32.500 -0.140 0.000 0.716 419 K HN 0.430 nan 8.250 nan 0.000 0.444 420 H N -1.963 117.065 119.070 -0.071 0.000 2.654 420 H HA 0.150 4.706 4.556 -0.000 0.000 0.264 420 H C -0.322 174.537 175.328 -0.782 0.000 0.954 420 H CA 0.350 56.118 56.048 -0.468 0.000 1.199 420 H CB 0.515 29.857 29.762 -0.699 0.000 1.446 420 H HN 0.010 nan 8.280 nan 0.000 0.516 421 F N 0.466 120.427 119.950 0.019 0.000 2.613 421 F HA 0.280 4.807 4.527 -0.000 0.000 0.310 421 F C -0.281 175.283 175.800 -0.393 0.000 1.085 421 F CA -1.262 56.583 58.000 -0.258 0.000 0.945 421 F CB 1.699 40.374 39.000 -0.542 0.000 1.298 421 F HN -0.234 nan 8.300 nan 0.000 0.455 422 D N 1.485 121.782 120.400 -0.172 0.000 2.177 422 D HA 0.366 5.006 4.640 -0.000 0.000 0.247 422 D C -0.996 175.097 176.300 -0.346 0.000 1.063 422 D CA 0.058 53.962 54.000 -0.159 0.000 0.867 422 D CB 1.647 42.428 40.800 -0.030 0.000 1.168 422 D HN 0.184 nan 8.370 nan 0.000 0.445 423 F N 0.707 120.718 119.950 0.102 0.000 2.450 423 F HA 0.258 4.785 4.527 -0.000 0.000 0.332 423 F C 0.881 176.708 175.800 0.045 0.000 1.093 423 F CA -0.706 57.322 58.000 0.046 0.000 1.003 423 F CB 1.881 40.913 39.000 0.053 0.000 1.151 423 F HN 0.080 nan 8.300 nan 0.000 0.474 424 E N 2.025 122.343 120.200 0.197 0.000 2.218 424 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 424 E C -1.365 175.354 176.600 0.198 0.000 0.879 424 E CA -0.636 55.857 56.400 0.156 0.000 0.762 424 E CB 1.335 31.092 29.700 0.095 0.000 1.166 424 E HN 0.564 nan 8.360 nan 0.000 0.415 425 D N 3.319 123.820 120.400 0.169 0.000 2.745 425 D HA -0.039 4.601 4.640 -0.000 0.000 0.229 425 D C 1.205 177.558 176.300 0.088 0.000 1.088 425 D CA 0.243 54.327 54.000 0.140 0.000 1.054 425 D CB -0.388 40.487 40.800 0.124 0.000 1.132 425 D HN 0.591 nan 8.370 nan 0.000 0.464 426 H N -1.351 117.729 119.070 0.016 0.000 2.489 426 H HA -0.128 4.428 4.556 -0.000 0.000 0.295 426 H C 1.512 176.842 175.328 0.004 0.000 1.082 426 H CA 1.648 57.696 56.048 0.001 0.000 1.295 426 H CB -0.182 29.564 29.762 -0.026 0.000 1.380 426 H HN 0.218 nan 8.280 nan 0.000 0.548 427 T N -3.134 111.165 114.554 -0.424 0.000 3.069 427 T HA 0.026 4.376 4.350 -0.000 0.000 0.252 427 T C 0.585 175.241 174.700 -0.073 0.000 1.053 427 T CA 0.040 61.980 62.100 -0.267 0.000 0.964 427 T CB -0.446 68.211 68.868 -0.352 0.000 1.005 427 T HN 0.510 nan 8.240 nan 0.000 0.532 428 N N 1.205 119.895 118.700 -0.017 0.000 2.667 428 N HA -0.239 4.501 4.740 -0.000 0.000 0.263 428 N C -0.571 174.977 175.510 0.064 0.000 1.038 428 N CA 0.183 53.252 53.050 0.032 0.000 0.749 428 N CB -2.198 36.295 38.487 0.011 0.000 0.892 428 N HN 0.780 nan 8.380 nan 0.000 0.546 429 Y N 1.004 121.306 120.300 0.004 0.000 2.526 429 Y HA 0.199 4.749 4.550 -0.000 0.000 0.330 429 Y C 0.618 176.555 175.900 0.061 0.000 1.156 429 Y CA -0.135 57.989 58.100 0.040 0.000 1.419 429 Y CB 0.577 39.131 38.460 0.157 0.000 1.250 429 Y HN 0.345 nan 8.280 nan 0.000 0.540 430 E N 6.824 126.630 120.200 -0.658 0.000 2.115 430 E HA 0.179 4.529 4.350 -0.000 0.000 0.282 430 E C -1.026 174.931 176.600 -1.072 0.000 0.987 430 E CA -1.133 54.894 56.400 -0.622 0.000 0.797 430 E CB 0.639 30.154 29.700 -0.309 0.000 1.086 430 E HN 0.782 nan 8.360 nan 0.000 0.397 431 L N 5.575 126.311 121.223 -0.812 0.000 2.894 431 L HA -0.085 4.254 4.340 -0.000 0.000 0.286 431 L C -0.639 175.962 176.870 -0.448 0.000 1.077 431 L CA 1.023 55.436 54.840 -0.712 0.000 1.070 431 L CB -0.314 41.395 42.059 -0.583 0.000 1.470 431 L HN 0.437 nan 8.230 nan 0.000 0.452 432 D N 5.594 125.798 120.400 -0.327 0.000 2.373 432 D HA 0.276 4.916 4.640 -0.000 0.000 0.227 432 D C -0.333 175.860 176.300 -0.177 0.000 1.091 432 D CA -0.240 53.654 54.000 -0.178 0.000 0.840 432 D CB 0.537 41.298 40.800 -0.065 0.000 1.060 432 D HN 0.433 nan 8.370 nan 0.000 0.502 433 I N 3.477 123.911 120.570 -0.226 0.000 2.312 433 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 433 I C 0.729 176.753 176.117 -0.156 0.000 1.008 433 I CA -0.756 60.397 61.300 -0.245 0.000 1.226 433 I CB 1.236 39.002 38.000 -0.391 0.000 1.371 433 I HN 0.068 nan 8.210 nan 0.000 0.468 434 K N 6.674 126.999 120.400 -0.126 0.000 2.143 434 K HA 0.371 4.691 4.320 -0.000 0.000 0.272 434 K C -0.529 176.039 176.600 -0.053 0.000 1.001 434 K CA -0.430 55.809 56.287 -0.079 0.000 0.915 434 K CB 1.106 33.564 32.500 -0.070 0.000 1.047 434 K HN 0.570 nan 8.250 nan 0.000 0.458 435 E N 1.690 121.870 120.200 -0.033 0.000 2.187 435 E HA 0.188 4.538 4.350 -0.000 0.000 0.268 435 E C -0.833 175.768 176.600 0.001 0.000 0.896 435 E CA -0.640 55.754 56.400 -0.009 0.000 0.766 435 E CB 1.931 31.627 29.700 -0.006 0.000 1.142 435 E HN 0.678 nan 8.360 nan 0.000 0.408 436 T N 0.525 115.089 114.554 0.016 0.000 3.967 436 T HA 0.280 4.630 4.350 -0.000 0.000 0.262 436 T C 0.785 175.514 174.700 0.049 0.000 0.966 436 T CA -0.371 61.745 62.100 0.027 0.000 1.169 436 T CB -0.468 68.411 68.868 0.019 0.000 1.038 436 T HN 0.610 nan 8.240 nan 0.000 0.541 437 L N -0.784 120.472 121.223 0.055 0.000 3.370 437 L HA -0.258 4.082 4.340 -0.000 0.000 0.308 437 L C 1.286 178.196 176.870 0.065 0.000 4.222 437 L CA 2.016 56.900 54.840 0.072 0.000 1.163 437 L CB -2.595 39.524 42.059 0.100 0.000 3.373 437 L HN 0.749 nan 8.230 nan 0.000 0.809 438 T N 0.560 115.144 114.554 0.051 0.000 2.816 438 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 438 T C -0.206 174.527 174.700 0.056 0.000 0.993 438 T CA -0.716 61.411 62.100 0.046 0.000 0.994 438 T CB 1.574 70.448 68.868 0.010 0.000 1.025 438 T HN 0.246 nan 8.240 nan 0.000 0.529 439 L N 0.709 121.991 121.223 0.098 0.000 2.346 439 L HA 0.688 5.028 4.340 -0.000 0.000 0.274 439 L C 0.154 177.118 176.870 0.156 0.000 1.007 439 L CA -0.937 53.989 54.840 0.142 0.000 0.818 439 L CB 1.825 44.018 42.059 0.223 0.000 1.284 439 L HN 0.665 nan 8.230 nan 0.000 0.424 440 K N 2.433 122.823 120.400 -0.017 0.000 2.546 440 K HA 0.417 4.737 4.320 -0.000 0.000 0.264 440 K C -2.796 173.522 176.600 -0.470 0.000 0.937 440 K CA -1.808 54.291 56.287 -0.314 0.000 0.833 440 K CB 3.006 35.391 32.500 -0.193 0.000 1.378 440 K HN 0.163 nan 8.250 nan 0.000 0.432 441 P HA 0.045 nan 4.420 nan 0.000 0.271 441 P C -1.079 176.080 177.300 -0.236 0.000 1.220 441 P CA 0.067 62.849 63.100 -0.530 0.000 0.768 441 P CB 0.579 31.880 31.700 -0.665 0.000 0.848 442 E N 1.972 122.110 120.200 -0.104 0.000 2.191 442 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 442 E C 0.826 177.447 176.600 0.035 0.000 0.972 442 E CA -0.427 55.946 56.400 -0.046 0.000 0.804 442 E CB 0.361 30.038 29.700 -0.039 0.000 1.110 442 E HN 0.702 nan 8.360 nan 0.000 0.394 443 G N 3.873 112.659 108.800 -0.023 0.000 2.162 443 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 443 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 443 G C -0.106 174.647 174.900 -0.246 0.000 0.976 443 G CA 0.195 45.279 45.100 -0.025 0.000 0.655 443 G HN 0.514 nan 8.290 nan 0.000 0.533 444 F N 2.348 121.894 119.950 -0.672 0.000 2.541 444 F HA 0.503 5.030 4.527 -0.000 0.000 0.378 444 F C 0.550 175.995 175.800 -0.592 0.000 1.068 444 F CA -0.794 56.496 58.000 -1.182 0.000 1.199 444 F CB 0.725 39.194 39.000 -0.885 0.000 1.091 444 F HN 0.614 nan 8.300 nan 0.000 0.555 445 V N 5.718 125.168 119.914 -0.774 0.000 2.876 445 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 445 V C -0.921 174.896 176.094 -0.461 0.000 1.085 445 V CA -0.646 61.325 62.300 -0.548 0.000 0.945 445 V CB 1.108 32.750 31.823 -0.302 0.000 1.017 445 V HN 0.954 nan 8.190 nan 0.000 0.428 446 V N -0.055 119.704 119.914 -0.257 0.000 3.087 446 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 446 V C -0.830 175.214 176.094 -0.084 0.000 1.187 446 V CA -1.000 61.267 62.300 -0.055 0.000 0.999 446 V CB 2.067 33.762 31.823 -0.213 0.000 1.049 446 V HN 1.008 nan 8.190 nan 0.000 0.431 447 K N 1.756 122.108 120.400 -0.079 0.000 2.156 447 K HA 0.838 5.158 4.320 -0.000 0.000 0.271 447 K C -0.352 176.149 176.600 -0.165 0.000 0.995 447 K CA -0.202 55.940 56.287 -0.242 0.000 0.890 447 K CB 2.003 34.319 32.500 -0.306 0.000 1.073 447 K HN 1.147 nan 8.250 nan 0.000 0.454 448 A N 1.699 124.344 122.820 -0.293 0.000 2.331 448 A HA 0.315 4.635 4.320 -0.000 0.000 0.320 448 A C -0.824 176.665 177.584 -0.157 0.000 1.138 448 A CA -0.694 51.115 52.037 -0.379 0.000 0.790 448 A CB 1.267 19.822 19.000 -0.741 0.000 1.206 448 A HN 0.372 nan 8.150 nan 0.000 0.470 449 K N 2.425 122.777 120.400 -0.080 0.000 2.293 449 K HA 0.484 4.804 4.320 -0.000 0.000 0.267 449 K C 0.195 176.850 176.600 0.093 0.000 1.010 449 K CA -0.008 56.286 56.287 0.012 0.000 0.875 449 K CB 1.009 33.495 32.500 -0.023 0.000 1.106 449 K HN 1.171 nan 8.250 nan 0.000 0.450 450 S N 3.178 118.967 115.700 0.147 0.000 2.558 450 S HA 0.068 4.537 4.470 -0.000 0.000 0.293 450 S C 0.824 175.369 174.600 -0.092 0.000 1.292 450 S CA 0.293 58.490 58.200 -0.004 0.000 1.063 450 S CB 0.310 63.509 63.200 -0.002 0.000 0.831 450 S HN 0.739 nan 8.310 nan 0.000 0.499 451 K N 2.511 122.796 120.400 -0.191 0.000 2.444 451 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 451 K C 0.050 176.586 176.600 -0.107 0.000 1.024 451 K CA -0.085 56.125 56.287 -0.129 0.000 1.077 451 K CB 0.038 32.453 32.500 -0.142 0.000 0.833 451 K HN 0.568 nan 8.250 nan 0.000 0.517 452 K N 0.490 120.826 120.400 -0.107 0.000 3.071 452 K HA -0.191 4.129 4.320 -0.000 0.000 0.265 452 K C -0.486 176.083 176.600 -0.051 0.000 1.060 452 K CA 0.830 57.078 56.287 -0.064 0.000 0.767 452 K CB -2.249 30.226 32.500 -0.042 0.000 1.241 452 K HN 0.288 nan 8.250 nan 0.000 0.486 453 I N 2.819 123.355 120.570 -0.056 0.000 2.301 453 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 453 I C -1.328 174.818 176.117 0.050 0.000 1.046 453 I CA -1.955 59.317 61.300 -0.047 0.000 1.282 453 I CB 0.699 38.593 38.000 -0.176 0.000 1.409 453 I HN -0.077 nan 8.210 nan 0.000 0.484 454 P HA -0.004 nan 4.420 nan 0.000 0.269 454 P C -0.732 176.617 177.300 0.082 0.000 1.211 454 P CA -0.270 62.851 63.100 0.035 0.000 0.781 454 P CB 0.993 32.700 31.700 0.011 0.000 0.877 455 L N 0.923 122.169 121.223 0.038 0.000 2.332 455 L HA 0.714 5.054 4.340 -0.000 0.000 0.269 455 L C 0.710 177.589 176.870 0.015 0.000 1.016 455 L CA -0.449 54.407 54.840 0.027 0.000 0.809 455 L CB 1.268 43.288 42.059 -0.065 0.000 1.280 455 L HN 0.593 nan 8.230 nan 0.000 0.447 456 G N 0.031 108.842 108.800 0.018 0.000 2.521 456 G HA2 0.555 4.515 3.960 -0.000 0.000 0.323 456 G HA3 0.555 4.515 3.960 -0.000 0.000 0.323 456 G C -0.347 174.556 174.900 0.005 0.000 1.211 456 G CA -0.312 44.798 45.100 0.016 0.000 0.979 456 G HN 0.881 nan 8.290 nan 0.000 0.490 457 G N -1.433 107.373 108.800 0.010 0.000 2.636 457 G HA2 0.452 4.412 3.960 -0.000 0.000 0.246 457 G HA3 0.452 4.412 3.960 -0.000 0.000 0.246 457 G C -0.175 174.731 174.900 0.010 0.000 1.216 457 G CA -0.344 44.761 45.100 0.008 0.000 0.854 457 G HN 0.542 nan 8.290 nan 0.000 0.572 458 I N 0.000 120.575 120.570 0.008 0.000 2.984 458 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 458 I CA 0.000 61.307 61.300 0.011 0.000 1.566 458 I CB 0.000 38.003 38.000 0.005 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494