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 3kfu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVLVRDLKA HVGQEVELLG FLHWRRDLGR IQFLLLRDRS GVVQVVTGGL DATA SEQUENCE KLPLPESALR VRGLVVENAK APGGLEVQAK EVEVLSPALE PTPVEIPKEE DATA SEQUENCE WRANPDTLLE YRYVTLRGEK ARAPLKVQAA LVRGFRRYLD RQDFTEIFTP DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXPQ LYKQIMVGVF ERVYEVAPVW DATA SEQUENCE XXXXXXXXXX LNEYLSLDVE MGFIADEEDL MRLEEALLAE MLEEALNTAG DATA SEQUENCE DEIRLLGATW PSFPQDIPRL THAEAKRILK EELGYPVGQD LSEEAERLLG DATA SEQUENCE EYAKERWGSD WLFVTRYPRS VRPFYTYPEE DGTTRSFDLL FRGLEITSGG DATA SEQUENCE QRIHRYEELL ESLKAKGMDP EAFHGYLEVF KYGMPPHGGF AIGAERLTQK DATA SEQUENCE LLGLPNVRYA RAFPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N 2.890 123.371 120.500 -0.033 0.000 2.643 2 R HA 0.705 5.045 4.340 -0.001 0.000 0.270 2 R C -1.466 174.790 176.300 -0.073 0.000 1.061 2 R CA -0.163 55.907 56.100 -0.050 0.000 1.107 2 R CB 0.687 30.965 30.300 -0.037 0.000 0.999 2 R HN 0.632 nan 8.270 nan 0.000 0.460 3 V N 5.824 125.674 119.914 -0.107 0.000 2.604 3 V HA 0.333 4.452 4.120 -0.001 0.000 0.305 3 V C 0.052 176.094 176.094 -0.087 0.000 1.043 3 V CA -0.837 61.373 62.300 -0.150 0.000 0.888 3 V CB 1.813 33.441 31.823 -0.326 0.000 0.995 3 V HN 0.678 nan 8.190 nan 0.000 0.429 4 L N 3.507 124.699 121.223 -0.052 0.000 2.375 4 L HA 0.332 4.672 4.340 -0.001 0.000 0.271 4 L C 1.464 178.325 176.870 -0.015 0.000 1.107 4 L CA -0.378 54.450 54.840 -0.020 0.000 0.806 4 L CB 1.459 43.519 42.059 0.001 0.000 1.146 4 L HN 0.458 nan 8.230 nan 0.000 0.447 5 V N 1.843 121.755 119.914 -0.003 0.000 2.453 5 V HA -0.290 3.829 4.120 -0.001 0.000 0.252 5 V C 2.430 178.531 176.094 0.012 0.000 1.068 5 V CA 2.374 64.676 62.300 0.004 0.000 1.070 5 V CB -0.996 30.831 31.823 0.007 0.000 0.664 5 V HN 0.922 nan 8.190 nan 0.000 0.461 6 R N 0.178 120.686 120.500 0.015 0.000 2.280 6 R HA -0.062 4.278 4.340 -0.001 0.000 0.207 6 R C 0.693 177.013 176.300 0.032 0.000 1.043 6 R CA 1.531 57.643 56.100 0.020 0.000 1.006 6 R CB -0.245 30.066 30.300 0.019 0.000 0.885 6 R HN 0.414 nan 8.270 nan 0.000 0.467 7 D N 0.360 120.784 120.400 0.040 0.000 2.479 7 D HA 0.128 4.768 4.640 -0.001 0.000 0.218 7 D C 1.401 177.779 176.300 0.130 0.000 1.177 7 D CA -0.095 53.953 54.000 0.080 0.000 0.830 7 D CB 0.453 41.307 40.800 0.089 0.000 1.014 7 D HN 0.190 nan 8.370 nan 0.000 0.503 8 L N 1.194 122.463 121.223 0.077 0.000 2.093 8 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 8 L C 2.461 179.400 176.870 0.115 0.000 1.085 8 L CA 0.939 55.830 54.840 0.085 0.000 0.755 8 L CB -0.308 41.776 42.059 0.041 0.000 0.904 8 L HN 0.032 nan 8.230 nan 0.000 0.435 9 K N 0.737 121.184 120.400 0.078 0.000 2.360 9 K HA -0.124 4.195 4.320 -0.001 0.000 0.201 9 K C 1.718 178.348 176.600 0.050 0.000 1.046 9 K CA 1.512 57.832 56.287 0.055 0.000 0.940 9 K CB -0.525 31.995 32.500 0.034 0.000 0.748 9 K HN 0.269 nan 8.250 nan 0.000 0.465 10 A N 1.452 124.315 122.820 0.072 0.000 2.123 10 A HA -0.038 4.282 4.320 -0.001 0.000 0.214 10 A C 1.058 178.559 177.584 -0.137 0.000 1.152 10 A CA 0.327 52.349 52.037 -0.025 0.000 0.728 10 A CB -0.410 18.567 19.000 -0.039 0.000 0.814 10 A HN 0.416 nan 8.150 nan 0.000 0.464 11 H N -0.588 118.486 119.070 0.006 0.000 2.486 11 H HA 0.227 4.783 4.556 -0.001 0.000 0.284 11 H C -0.441 174.891 175.328 0.006 0.000 1.103 11 H CA -0.307 55.744 56.048 0.005 0.000 1.089 11 H CB 0.263 30.029 29.762 0.006 0.000 1.603 11 H HN 0.126 nan 8.280 nan 0.000 0.557 12 V N 1.298 121.261 119.914 0.082 0.000 2.475 12 V HA 0.042 4.162 4.120 -0.001 0.000 0.292 12 V C 1.426 177.544 176.094 0.041 0.000 1.003 12 V CA 1.539 63.872 62.300 0.055 0.000 1.120 12 V CB 0.326 32.169 31.823 0.033 0.000 0.937 12 V HN 0.875 nan 8.190 nan 0.000 0.476 13 G N 3.568 112.394 108.800 0.043 0.000 2.194 13 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.236 13 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.236 13 G C 0.120 175.043 174.900 0.038 0.000 0.987 13 G CA 0.121 45.240 45.100 0.032 0.000 0.635 13 G HN 0.625 nan 8.290 nan 0.000 0.520 14 Q N -0.105 119.731 119.800 0.061 0.000 2.180 14 Q HA 0.600 4.940 4.340 -0.001 0.000 0.241 14 Q C -0.290 175.748 176.000 0.062 0.000 0.970 14 Q CA -0.712 55.135 55.803 0.073 0.000 0.919 14 Q CB 1.219 30.034 28.738 0.128 0.000 1.222 14 Q HN 0.245 nan 8.270 nan 0.000 0.482 15 E N 0.877 121.108 120.200 0.051 0.000 2.227 15 E HA 0.344 4.694 4.350 -0.001 0.000 0.282 15 E C -1.360 175.249 176.600 0.016 0.000 1.015 15 E CA -0.527 55.889 56.400 0.027 0.000 0.823 15 E CB 1.051 30.762 29.700 0.018 0.000 1.081 15 E HN 0.406 nan 8.360 nan 0.000 0.396 16 V N 0.998 120.903 119.914 -0.015 0.000 3.040 16 V HA 0.637 4.756 4.120 -0.001 0.000 0.312 16 V C -0.584 175.478 176.094 -0.053 0.000 1.115 16 V CA -1.021 61.242 62.300 -0.061 0.000 0.998 16 V CB 1.817 33.573 31.823 -0.113 0.000 1.042 16 V HN 0.778 nan 8.190 nan 0.000 0.433 17 E N 1.960 122.119 120.200 -0.068 0.000 2.183 17 E HA 0.690 5.039 4.350 -0.001 0.000 0.271 17 E C -1.709 174.854 176.600 -0.062 0.000 0.919 17 E CA -0.818 55.550 56.400 -0.053 0.000 0.781 17 E CB 1.961 31.635 29.700 -0.044 0.000 1.140 17 E HN 0.800 nan 8.360 nan 0.000 0.402 18 L N 4.861 126.054 121.223 -0.050 0.000 2.362 18 L HA 0.524 4.864 4.340 -0.001 0.000 0.271 18 L C -0.754 176.082 176.870 -0.056 0.000 1.002 18 L CA -0.977 53.833 54.840 -0.049 0.000 0.818 18 L CB 1.666 43.704 42.059 -0.035 0.000 1.298 18 L HN 0.504 nan 8.230 nan 0.000 0.420 19 L N 2.314 123.498 121.223 -0.064 0.000 2.376 19 L HA 0.859 5.199 4.340 -0.001 0.000 0.275 19 L C 0.112 176.907 176.870 -0.126 0.000 0.987 19 L CA -0.167 54.613 54.840 -0.100 0.000 0.828 19 L CB 1.828 43.831 42.059 -0.093 0.000 1.249 19 L HN 0.832 nan 8.230 nan 0.000 0.409 20 G N 1.851 110.527 108.800 -0.206 0.000 2.500 20 G HA2 0.515 4.475 3.960 -0.001 0.000 0.299 20 G HA3 0.515 4.475 3.960 -0.001 0.000 0.299 20 G C -1.933 172.714 174.900 -0.422 0.000 1.242 20 G CA -0.480 44.474 45.100 -0.243 0.000 0.859 20 G HN 0.151 nan 8.290 nan 0.000 0.481 21 F N -0.473 119.517 119.950 0.066 0.000 2.538 21 F HA 0.578 5.105 4.527 -0.001 0.000 0.325 21 F C 0.198 176.060 175.800 0.103 0.000 1.066 21 F CA -0.893 57.154 58.000 0.078 0.000 0.946 21 F CB 2.041 41.094 39.000 0.088 0.000 1.199 21 F HN 0.290 nan 8.300 nan 0.000 0.473 22 L N 2.944 124.328 121.223 0.269 0.000 2.505 22 L HA 0.106 4.445 4.340 -0.001 0.000 0.279 22 L C 1.202 178.225 176.870 0.255 0.000 1.211 22 L CA 0.441 55.403 54.840 0.204 0.000 1.059 22 L CB -1.205 40.927 42.059 0.121 0.000 1.340 22 L HN 0.692 nan 8.230 nan 0.000 0.447 23 H N 4.847 124.039 119.070 0.203 0.000 2.319 23 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 23 H C -0.319 175.223 175.328 0.356 0.000 1.092 23 H CA 2.440 58.620 56.048 0.219 0.000 1.302 23 H CB 0.248 30.121 29.762 0.184 0.000 1.373 23 H HN 0.652 nan 8.280 nan 0.000 0.497 24 W N 0.042 121.407 121.300 0.109 0.000 3.419 24 W HA 0.273 4.932 4.660 -0.001 0.000 0.298 24 W C -1.395 175.177 176.519 0.088 0.000 1.260 24 W CA -0.843 56.528 57.345 0.043 0.000 1.199 24 W CB 1.133 30.626 29.460 0.055 0.000 1.349 24 W HN 0.132 nan 8.180 nan 0.000 0.557 25 R N 3.270 123.387 120.500 -0.638 0.000 2.686 25 R HA 0.762 5.102 4.340 -0.001 0.000 0.283 25 R C -1.533 174.450 176.300 -0.528 0.000 0.978 25 R CA -1.046 54.811 56.100 -0.404 0.000 0.897 25 R CB 2.308 32.442 30.300 -0.276 0.000 1.192 25 R HN 0.523 nan 8.270 nan 0.000 0.457 26 R N 1.838 122.247 120.500 -0.152 0.000 2.412 26 R HA 0.153 4.493 4.340 -0.001 0.000 0.304 26 R C -1.501 174.829 176.300 0.051 0.000 1.066 26 R CA -0.818 55.261 56.100 -0.036 0.000 0.923 26 R CB 1.497 31.865 30.300 0.114 0.000 1.156 26 R HN 0.644 nan 8.270 nan 0.000 0.513 27 D N 3.366 123.750 120.400 -0.025 0.000 2.313 27 D HA 0.119 4.759 4.640 -0.001 0.000 0.239 27 D C 0.118 176.428 176.300 0.016 0.000 1.142 27 D CA -0.426 53.564 54.000 -0.016 0.000 0.847 27 D CB 1.163 41.931 40.800 -0.053 0.000 1.082 27 D HN 0.225 nan 8.370 nan 0.000 0.480 28 L N 3.418 124.661 121.223 0.034 0.000 2.769 28 L HA 0.421 4.761 4.340 -0.001 0.000 0.240 28 L C 1.736 178.611 176.870 0.008 0.000 1.163 28 L CA 0.507 55.373 54.840 0.042 0.000 0.962 28 L CB -0.271 41.844 42.059 0.095 0.000 1.258 28 L HN 0.829 nan 8.230 nan 0.000 0.513 29 G N -0.165 108.627 108.800 -0.014 0.000 4.269 29 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.290 29 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.290 29 G C 1.523 176.401 174.900 -0.036 0.000 1.570 29 G CA 0.218 45.305 45.100 -0.022 0.000 1.072 29 G HN 0.108 nan 8.290 nan 0.000 0.681 30 R N 1.028 121.509 120.500 -0.030 0.000 2.081 30 R HA 0.224 4.563 4.340 -0.001 0.000 0.235 30 R C 1.481 177.738 176.300 -0.072 0.000 1.131 30 R CA 1.457 57.533 56.100 -0.040 0.000 0.960 30 R CB -0.672 29.613 30.300 -0.026 0.000 0.856 30 R HN 0.648 nan 8.270 nan 0.000 0.436 31 I N 0.948 121.464 120.570 -0.091 0.000 2.647 31 I HA 0.186 4.356 4.170 -0.001 0.000 0.295 31 I C -1.188 174.788 176.117 -0.234 0.000 1.078 31 I CA -0.824 60.361 61.300 -0.191 0.000 1.048 31 I CB 1.818 39.685 38.000 -0.221 0.000 1.239 31 I HN 0.130 nan 8.210 nan 0.000 0.421 32 Q N 5.263 124.853 119.800 -0.349 0.000 2.421 32 Q HA 0.535 4.875 4.340 -0.001 0.000 0.280 32 Q C -2.083 173.649 176.000 -0.446 0.000 1.085 32 Q CA -0.789 54.852 55.803 -0.271 0.000 0.807 32 Q CB 2.575 31.244 28.738 -0.114 0.000 1.405 32 Q HN 0.464 nan 8.270 nan 0.000 0.419 33 F N 0.857 120.797 119.950 -0.017 0.000 2.495 33 F HA 0.500 5.026 4.527 -0.001 0.000 0.327 33 F C -0.553 175.247 175.800 -0.001 0.000 1.103 33 F CA -1.039 56.964 58.000 0.004 0.000 0.949 33 F CB 1.573 40.591 39.000 0.030 0.000 1.142 33 F HN 0.295 nan 8.300 nan 0.000 0.457 34 L N 4.592 125.922 121.223 0.178 0.000 2.322 34 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 34 L C -0.722 176.254 176.870 0.176 0.000 1.014 34 L CA -0.705 54.213 54.840 0.130 0.000 0.815 34 L CB 1.671 43.774 42.059 0.073 0.000 1.247 34 L HN 0.426 nan 8.230 nan 0.000 0.421 35 L N 5.090 126.443 121.223 0.218 0.000 2.257 35 L HA 0.417 4.757 4.340 -0.001 0.000 0.290 35 L C -0.075 176.928 176.870 0.223 0.000 1.044 35 L CA -0.152 54.831 54.840 0.238 0.000 0.810 35 L CB 1.415 43.694 42.059 0.366 0.000 1.193 35 L HN 0.468 nan 8.230 nan 0.000 0.425 36 L N 5.346 126.655 121.223 0.144 0.000 2.280 36 L HA 0.479 4.818 4.340 -0.001 0.000 0.287 36 L C 0.102 177.035 176.870 0.105 0.000 1.023 36 L CA -0.433 54.485 54.840 0.129 0.000 0.819 36 L CB 1.120 43.224 42.059 0.076 0.000 1.212 36 L HN 0.619 nan 8.230 nan 0.000 0.420 37 R N 4.092 124.692 120.500 0.166 0.000 2.346 37 R HA 0.380 4.720 4.340 -0.001 0.000 0.311 37 R C -1.261 175.153 176.300 0.190 0.000 0.983 37 R CA -0.494 55.686 56.100 0.133 0.000 0.880 37 R CB 0.993 31.397 30.300 0.174 0.000 1.100 37 R HN 0.803 nan 8.270 nan 0.000 0.453 38 D N 2.793 123.265 120.400 0.120 0.000 2.714 38 D HA 0.090 4.730 4.640 -0.001 0.000 0.278 38 D C 0.374 176.738 176.300 0.108 0.000 1.102 38 D CA -0.856 53.221 54.000 0.128 0.000 1.108 38 D CB 0.549 41.385 40.800 0.059 0.000 1.444 38 D HN 0.643 nan 8.370 nan 0.000 0.568 39 R N -0.604 119.956 120.500 0.100 0.000 2.328 39 R HA -0.005 4.335 4.340 -0.001 0.000 0.207 39 R C 0.876 177.205 176.300 0.049 0.000 1.056 39 R CA 1.451 57.598 56.100 0.079 0.000 1.016 39 R CB -0.510 29.837 30.300 0.078 0.000 0.872 39 R HN 0.359 nan 8.270 nan 0.000 0.471 40 S N -1.767 113.956 115.700 0.039 0.000 2.524 40 S HA 0.412 4.881 4.470 -0.001 0.000 0.222 40 S C 0.742 175.351 174.600 0.014 0.000 1.040 40 S CA -0.033 58.182 58.200 0.025 0.000 0.915 40 S CB 1.114 64.327 63.200 0.021 0.000 0.831 40 S HN 0.577 nan 8.310 nan 0.000 0.492 41 G N 0.802 109.608 108.800 0.011 0.000 2.336 41 G HA2 0.412 4.371 3.960 -0.001 0.000 0.286 41 G HA3 0.412 4.371 3.960 -0.001 0.000 0.286 41 G C -1.575 173.309 174.900 -0.026 0.000 1.269 41 G CA -0.127 44.966 45.100 -0.011 0.000 0.873 41 G HN 1.138 nan 8.290 nan 0.000 0.494 42 V N -2.594 117.291 119.914 -0.048 0.000 2.735 42 V HA 0.919 5.038 4.120 -0.001 0.000 0.310 42 V C -0.662 175.424 176.094 -0.013 0.000 1.061 42 V CA -0.947 61.318 62.300 -0.059 0.000 0.913 42 V CB 1.225 32.944 31.823 -0.173 0.000 1.005 42 V HN 1.731 nan 8.190 nan 0.000 0.428 43 V N 3.519 123.444 119.914 0.017 0.000 2.841 43 V HA 0.543 4.663 4.120 -0.001 0.000 0.310 43 V C -0.401 175.733 176.094 0.066 0.000 1.090 43 V CA -0.389 61.932 62.300 0.036 0.000 0.930 43 V CB 1.999 33.840 31.823 0.030 0.000 1.014 43 V HN 1.253 nan 8.190 nan 0.000 0.425 44 Q N 3.442 123.290 119.800 0.080 0.000 2.288 44 Q HA 0.618 4.958 4.340 -0.001 0.000 0.254 44 Q C -1.560 174.512 176.000 0.120 0.000 0.932 44 Q CA -0.315 55.562 55.803 0.125 0.000 0.902 44 Q CB 1.644 30.466 28.738 0.141 0.000 1.203 44 Q HN 0.674 nan 8.270 nan 0.000 0.415 45 V N 4.863 124.856 119.914 0.132 0.000 2.487 45 V HA 0.371 4.491 4.120 -0.001 0.000 0.298 45 V C -0.515 175.613 176.094 0.057 0.000 1.028 45 V CA -0.790 61.558 62.300 0.079 0.000 0.860 45 V CB 1.798 33.650 31.823 0.048 0.000 0.991 45 V HN 0.637 nan 8.190 nan 0.000 0.427 46 V N 3.701 123.614 119.914 -0.002 0.000 2.532 46 V HA 0.859 4.979 4.120 -0.001 0.000 0.295 46 V C 0.241 176.243 176.094 -0.152 0.000 1.041 46 V CA -0.006 62.204 62.300 -0.151 0.000 0.926 46 V CB 1.510 33.250 31.823 -0.138 0.000 0.992 46 V HN 1.017 nan 8.190 nan 0.000 0.457 47 T N 1.555 115.972 114.554 -0.227 0.000 2.646 47 T HA 0.771 5.120 4.350 -0.001 0.000 0.297 47 T C -0.559 174.036 174.700 -0.176 0.000 1.363 47 T CA 0.229 62.237 62.100 -0.154 0.000 1.056 47 T CB 1.405 70.213 68.868 -0.101 0.000 1.779 47 T HN 1.323 nan 8.240 nan 0.000 0.459 48 G N -1.752 106.977 108.800 -0.119 0.000 2.559 48 G HA2 0.572 4.531 3.960 -0.001 0.000 0.291 48 G HA3 0.572 4.531 3.960 -0.001 0.000 0.291 48 G C 0.628 175.485 174.900 -0.072 0.000 1.424 48 G CA 0.549 45.586 45.100 -0.105 0.000 0.786 48 G HN 1.790 nan 8.290 nan 0.000 0.485 49 G N 0.047 108.811 108.800 -0.060 0.000 3.024 49 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.339 49 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.339 49 G C 1.071 175.945 174.900 -0.042 0.000 1.200 49 G CA 1.633 46.706 45.100 -0.045 0.000 0.968 49 G HN 2.195 nan 8.290 nan 0.000 0.593 50 L N -0.247 120.953 121.223 -0.039 0.000 2.811 50 L HA 0.207 4.547 4.340 -0.001 0.000 0.304 50 L C 0.730 177.578 176.870 -0.036 0.000 1.227 50 L CA 0.577 55.397 54.840 -0.034 0.000 0.880 50 L CB -0.288 41.751 42.059 -0.032 0.000 1.169 50 L HN 0.484 nan 8.230 nan 0.000 0.498 51 K N 4.223 124.604 120.400 -0.031 0.000 2.436 51 K HA 0.428 4.747 4.320 -0.001 0.000 0.275 51 K C -0.441 176.139 176.600 -0.034 0.000 0.999 51 K CA -0.274 55.994 56.287 -0.033 0.000 0.980 51 K CB 0.598 33.082 32.500 -0.027 0.000 0.919 51 K HN 0.489 nan 8.250 nan 0.000 0.484 52 L N 3.645 124.843 121.223 -0.040 0.000 2.334 52 L HA 0.420 4.760 4.340 -0.001 0.000 0.273 52 L C -1.962 174.887 176.870 -0.035 0.000 1.013 52 L CA -2.377 52.439 54.840 -0.039 0.000 0.816 52 L CB 1.297 43.325 42.059 -0.051 0.000 1.278 52 L HN 0.462 nan 8.230 nan 0.000 0.431 53 P HA 0.171 nan 4.420 nan 0.000 0.274 53 P C -0.537 176.750 177.300 -0.021 0.000 1.264 53 P CA -0.497 62.595 63.100 -0.012 0.000 0.795 53 P CB 0.436 32.140 31.700 0.006 0.000 1.064 54 L N 0.880 122.097 121.223 -0.010 0.000 2.473 54 L HA 0.206 4.546 4.340 -0.001 0.000 0.268 54 L C -1.914 174.961 176.870 0.009 0.000 1.215 54 L CA -1.753 53.078 54.840 -0.014 0.000 0.823 54 L CB -0.417 41.643 42.059 0.001 0.000 1.099 54 L HN 0.255 nan 8.230 nan 0.000 0.483 55 P HA -0.024 nan 4.420 nan 0.000 0.267 55 P C -0.249 177.102 177.300 0.085 0.000 1.201 55 P CA 0.250 63.389 63.100 0.065 0.000 0.775 55 P CB 0.396 32.173 31.700 0.129 0.000 0.854 56 E N -1.302 118.974 120.200 0.127 0.000 3.057 56 E HA -0.130 4.220 4.350 -0.001 0.000 0.296 56 E C -0.846 175.887 176.600 0.221 0.000 0.943 56 E CA 0.792 57.281 56.400 0.149 0.000 0.965 56 E CB -2.069 27.664 29.700 0.056 0.000 1.485 56 E HN 0.303 nan 8.360 nan 0.000 0.417 57 S N -0.103 115.717 115.700 0.200 0.000 2.508 57 S HA 0.735 5.204 4.470 -0.001 0.000 0.284 57 S C 0.209 174.903 174.600 0.157 0.000 1.192 57 S CA -0.200 58.099 58.200 0.165 0.000 1.070 57 S CB 1.628 64.877 63.200 0.083 0.000 1.004 57 S HN 0.457 nan 8.310 nan 0.000 0.493 58 A N 3.967 126.846 122.820 0.098 0.000 2.492 58 A HA 0.516 4.835 4.320 -0.001 0.000 0.254 58 A C -0.319 177.198 177.584 -0.110 0.000 1.091 58 A CA 0.030 51.987 52.037 -0.134 0.000 0.768 58 A CB -0.276 18.645 19.000 -0.131 0.000 1.028 58 A HN 0.820 nan 8.150 nan 0.000 0.498 59 L N 2.072 123.196 121.223 -0.165 0.000 2.371 59 L HA 0.636 4.975 4.340 -0.001 0.000 0.262 59 L C 0.197 177.007 176.870 -0.100 0.000 1.006 59 L CA -0.721 54.065 54.840 -0.091 0.000 0.818 59 L CB 2.291 44.324 42.059 -0.044 0.000 1.354 59 L HN 0.868 nan 8.230 nan 0.000 0.415 60 R N 1.640 122.101 120.500 -0.065 0.000 2.439 60 R HA 0.698 5.038 4.340 -0.001 0.000 0.310 60 R C -1.951 174.325 176.300 -0.040 0.000 0.955 60 R CA -0.431 55.635 56.100 -0.056 0.000 0.853 60 R CB 1.807 32.078 30.300 -0.049 0.000 1.171 60 R HN 0.418 nan 8.270 nan 0.000 0.449 61 V N 5.332 125.224 119.914 -0.036 0.000 2.444 61 V HA 0.464 4.583 4.120 -0.001 0.000 0.294 61 V C -0.281 175.798 176.094 -0.026 0.000 1.022 61 V CA -0.769 61.515 62.300 -0.026 0.000 0.850 61 V CB 1.623 33.436 31.823 -0.017 0.000 0.992 61 V HN 0.696 nan 8.190 nan 0.000 0.426 62 R N 2.975 123.462 120.500 -0.023 0.000 2.343 62 R HA 0.742 5.082 4.340 -0.001 0.000 0.320 62 R C -0.057 176.234 176.300 -0.016 0.000 0.956 62 R CA -0.015 56.072 56.100 -0.021 0.000 0.836 62 R CB 1.632 31.920 30.300 -0.019 0.000 1.151 62 R HN 0.950 nan 8.270 nan 0.000 0.450 63 G N 2.536 111.328 108.800 -0.014 0.000 2.619 63 G HA2 0.312 4.271 3.960 -0.001 0.000 0.305 63 G HA3 0.312 4.271 3.960 -0.001 0.000 0.305 63 G C -2.207 172.693 174.900 -0.001 0.000 1.330 63 G CA -0.767 44.328 45.100 -0.008 0.000 0.789 63 G HN 0.461 nan 8.290 nan 0.000 0.487 64 L N 1.102 122.328 121.223 0.005 0.000 2.272 64 L HA 0.694 5.034 4.340 -0.001 0.000 0.289 64 L C 0.076 176.959 176.870 0.021 0.000 1.032 64 L CA -0.672 54.176 54.840 0.014 0.000 0.810 64 L CB 1.468 43.534 42.059 0.012 0.000 1.205 64 L HN 0.346 nan 8.230 nan 0.000 0.422 65 V N 5.995 125.927 119.914 0.030 0.000 2.585 65 V HA 0.294 4.413 4.120 -0.001 0.000 0.296 65 V C 0.113 176.229 176.094 0.036 0.000 1.035 65 V CA 0.003 62.326 62.300 0.038 0.000 1.084 65 V CB 0.990 32.848 31.823 0.058 0.000 0.953 65 V HN 0.611 nan 8.190 nan 0.000 0.483 66 V N 4.158 124.094 119.914 0.036 0.000 2.808 66 V HA 0.336 4.455 4.120 -0.001 0.000 0.308 66 V C -0.276 175.839 176.094 0.036 0.000 1.099 66 V CA -0.922 61.398 62.300 0.034 0.000 0.920 66 V CB 2.222 34.065 31.823 0.033 0.000 1.014 66 V HN 0.909 nan 8.190 nan 0.000 0.425 67 E N 2.806 123.024 120.200 0.031 0.000 2.313 67 E HA 0.414 4.764 4.350 -0.001 0.000 0.276 67 E C -0.474 176.145 176.600 0.032 0.000 1.031 67 E CA -0.126 56.292 56.400 0.029 0.000 0.857 67 E CB 1.022 30.736 29.700 0.023 0.000 1.040 67 E HN 0.627 nan 8.360 nan 0.000 0.408 68 N N 0.975 119.694 118.700 0.033 0.000 2.697 68 N HA 0.171 4.911 4.740 -0.001 0.000 0.271 68 N C -0.200 175.327 175.510 0.028 0.000 1.149 68 N CA -0.113 52.958 53.050 0.035 0.000 0.939 68 N CB 0.868 39.385 38.487 0.051 0.000 1.534 68 N HN 0.454 nan 8.380 nan 0.000 0.556 69 A N 2.878 125.711 122.820 0.021 0.000 2.125 69 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 69 A C 1.674 179.264 177.584 0.010 0.000 1.156 69 A CA 1.175 53.220 52.037 0.014 0.000 0.671 69 A CB -0.146 18.860 19.000 0.010 0.000 0.794 69 A HN 0.719 nan 8.150 nan 0.000 0.459 70 K N -0.179 120.230 120.400 0.015 0.000 2.217 70 K HA 0.157 4.476 4.320 -0.001 0.000 0.202 70 K C 0.921 177.517 176.600 -0.006 0.000 1.051 70 K CA 0.594 56.883 56.287 0.003 0.000 0.952 70 K CB -0.210 32.297 32.500 0.010 0.000 0.736 70 K HN 0.448 nan 8.250 nan 0.000 0.453 71 A N 2.474 125.303 122.820 0.016 0.000 2.316 71 A HA 0.329 4.649 4.320 -0.001 0.000 0.284 71 A C -2.465 175.128 177.584 0.015 0.000 1.115 71 A CA -1.599 50.451 52.037 0.021 0.000 0.812 71 A CB 0.094 19.125 19.000 0.053 0.000 1.064 71 A HN -0.090 nan 8.150 nan 0.000 0.489 72 P HA 0.313 nan 4.420 nan 0.000 0.266 72 P C 0.873 178.182 177.300 0.014 0.000 1.215 72 P CA 1.683 64.790 63.100 0.011 0.000 0.763 72 P CB 0.686 32.395 31.700 0.014 0.000 0.806 73 G N 3.081 111.887 108.800 0.010 0.000 2.176 73 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.232 73 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.232 73 G C 0.911 175.820 174.900 0.015 0.000 0.986 73 G CA 0.215 45.322 45.100 0.011 0.000 0.643 73 G HN 0.964 nan 8.290 nan 0.000 0.522 74 G N -1.179 107.631 108.800 0.017 0.000 2.184 74 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.264 74 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.264 74 G C 0.295 175.210 174.900 0.026 0.000 0.975 74 G CA 1.006 46.118 45.100 0.019 0.000 0.642 74 G HN 1.472 nan 8.290 nan 0.000 0.536 75 L N 0.363 121.604 121.223 0.030 0.000 2.381 75 L HA 0.764 5.104 4.340 -0.001 0.000 0.268 75 L C 0.099 176.996 176.870 0.044 0.000 0.997 75 L CA -0.904 53.958 54.840 0.036 0.000 0.818 75 L CB 2.028 44.108 42.059 0.034 0.000 1.310 75 L HN 0.530 nan 8.230 nan 0.000 0.416 76 E N 1.486 121.716 120.200 0.050 0.000 2.446 76 E HA 0.721 5.071 4.350 -0.001 0.000 0.276 76 E C -1.792 174.838 176.600 0.050 0.000 0.969 76 E CA -0.907 55.531 56.400 0.062 0.000 0.800 76 E CB 2.658 32.412 29.700 0.089 0.000 1.341 76 E HN 0.178 nan 8.360 nan 0.000 0.460 77 V N 1.327 121.270 119.914 0.049 0.000 2.531 77 V HA 0.224 4.344 4.120 -0.001 0.000 0.301 77 V C -0.754 175.352 176.094 0.021 0.000 1.034 77 V CA -0.754 61.564 62.300 0.030 0.000 0.865 77 V CB 1.526 33.361 31.823 0.020 0.000 0.995 77 V HN 0.610 nan 8.190 nan 0.000 0.424 78 Q N 3.218 123.024 119.800 0.011 0.000 2.307 78 Q HA 0.584 4.923 4.340 -0.001 0.000 0.259 78 Q C 0.224 176.216 176.000 -0.013 0.000 0.998 78 Q CA -0.239 55.561 55.803 -0.005 0.000 0.923 78 Q CB 1.483 30.219 28.738 -0.004 0.000 1.196 78 Q HN 0.893 nan 8.270 nan 0.000 0.416 79 A N 3.280 126.086 122.820 -0.024 0.000 2.409 79 A HA 0.106 4.426 4.320 -0.001 0.000 0.262 79 A C 0.420 177.989 177.584 -0.025 0.000 1.113 79 A CA -0.163 51.860 52.037 -0.024 0.000 0.790 79 A CB 0.395 19.376 19.000 -0.032 0.000 1.046 79 A HN 0.816 nan 8.150 nan 0.000 0.496 80 K N 0.765 121.153 120.400 -0.020 0.000 2.313 80 K HA 0.136 4.456 4.320 -0.001 0.000 0.197 80 K C 0.357 176.945 176.600 -0.020 0.000 1.061 80 K CA 0.654 56.930 56.287 -0.019 0.000 0.980 80 K CB 0.602 33.094 32.500 -0.014 0.000 0.888 80 K HN 0.832 nan 8.250 nan 0.000 0.502 81 E N 0.731 120.919 120.200 -0.020 0.000 2.335 81 E HA 0.225 4.575 4.350 -0.001 0.000 0.280 81 E C -1.810 174.776 176.600 -0.022 0.000 0.918 81 E CA -0.492 55.896 56.400 -0.020 0.000 0.765 81 E CB 2.362 32.051 29.700 -0.018 0.000 1.218 81 E HN -0.219 nan 8.360 nan 0.000 0.425 82 V N 4.048 123.948 119.914 -0.022 0.000 2.357 82 V HA 0.277 4.396 4.120 -0.001 0.000 0.281 82 V C -0.305 175.777 176.094 -0.021 0.000 1.015 82 V CA -0.644 61.643 62.300 -0.022 0.000 0.827 82 V CB 1.258 33.067 31.823 -0.022 0.000 1.018 82 V HN 0.648 nan 8.190 nan 0.000 0.432 83 E N 3.536 123.722 120.200 -0.023 0.000 2.249 83 E HA 0.556 4.906 4.350 -0.001 0.000 0.280 83 E C -1.195 175.390 176.600 -0.024 0.000 1.016 83 E CA -0.537 55.849 56.400 -0.023 0.000 0.830 83 E CB 1.907 31.592 29.700 -0.024 0.000 1.081 83 E HN 0.454 nan 8.360 nan 0.000 0.395 84 V N 7.012 126.915 119.914 -0.019 0.000 2.328 84 V HA 0.109 4.229 4.120 -0.001 0.000 0.278 84 V C 1.044 177.129 176.094 -0.016 0.000 1.021 84 V CA -0.262 62.028 62.300 -0.016 0.000 0.838 84 V CB 0.940 32.759 31.823 -0.007 0.000 0.999 84 V HN 0.800 nan 8.190 nan 0.000 0.447 85 L N 2.630 123.837 121.223 -0.027 0.000 2.209 85 L HA 0.192 4.532 4.340 -0.001 0.000 0.207 85 L C 1.034 177.901 176.870 -0.005 0.000 1.094 85 L CA 0.992 55.817 54.840 -0.025 0.000 0.790 85 L CB 0.128 42.157 42.059 -0.050 0.000 0.932 85 L HN 0.657 nan 8.230 nan 0.000 0.447 86 S N -0.487 115.217 115.700 0.007 0.000 2.614 86 S HA 0.398 4.867 4.470 -0.001 0.000 0.259 86 S C -2.730 171.898 174.600 0.048 0.000 1.118 86 S CA -1.035 57.185 58.200 0.033 0.000 1.065 86 S CB 1.275 64.508 63.200 0.055 0.000 1.121 86 S HN -0.224 nan 8.310 nan 0.000 0.458 87 P HA 0.419 nan 4.420 nan 0.000 0.279 87 P C -0.998 176.331 177.300 0.049 0.000 1.239 87 P CA -0.384 62.739 63.100 0.038 0.000 0.789 87 P CB 0.831 32.544 31.700 0.023 0.000 0.933 88 A N 3.335 126.187 122.820 0.053 0.000 2.366 88 A HA 0.240 4.559 4.320 -0.001 0.000 0.272 88 A C 1.284 178.890 177.584 0.035 0.000 1.135 88 A CA -0.358 51.711 52.037 0.053 0.000 0.804 88 A CB -0.400 18.635 19.000 0.058 0.000 1.064 88 A HN 0.603 nan 8.150 nan 0.000 0.499 89 L N 0.928 122.172 121.223 0.035 0.000 2.095 89 L HA 0.022 4.362 4.340 -0.001 0.000 0.204 89 L C 0.953 177.835 176.870 0.021 0.000 1.080 89 L CA 1.154 56.010 54.840 0.026 0.000 0.759 89 L CB -0.333 41.742 42.059 0.026 0.000 0.914 89 L HN 0.741 nan 8.230 nan 0.000 0.439 90 E N -0.951 119.263 120.200 0.024 0.000 2.378 90 E HA 0.382 4.732 4.350 -0.001 0.000 0.265 90 E C -2.423 174.185 176.600 0.012 0.000 0.932 90 E CA -2.156 54.254 56.400 0.016 0.000 0.795 90 E CB 1.282 30.993 29.700 0.019 0.000 1.296 90 E HN -0.105 nan 8.360 nan 0.000 0.438 91 P HA 0.043 nan 4.420 nan 0.000 0.275 91 P C -0.657 176.626 177.300 -0.028 0.000 1.227 91 P CA -0.309 62.789 63.100 -0.003 0.000 0.781 91 P CB 0.314 32.013 31.700 -0.002 0.000 0.906 92 T N 0.854 115.385 114.554 -0.040 0.000 2.932 92 T HA 0.085 4.434 4.350 -0.001 0.000 0.312 92 T C -1.575 173.013 174.700 -0.186 0.000 1.071 92 T CA -0.915 61.123 62.100 -0.104 0.000 1.128 92 T CB -0.385 68.415 68.868 -0.114 0.000 0.984 92 T HN 0.243 nan 8.240 nan 0.000 0.549 93 P HA 0.047 nan 4.420 nan 0.000 0.218 93 P C -0.088 176.944 177.300 -0.448 0.000 1.148 93 P CA 0.489 63.267 63.100 -0.536 0.000 0.822 93 P CB 0.135 31.070 31.700 -1.276 0.000 0.784 94 V N -0.364 119.318 119.914 -0.385 0.000 2.823 94 V HA 0.173 4.293 4.120 -0.001 0.000 0.312 94 V C 0.004 175.947 176.094 -0.251 0.000 1.072 94 V CA -0.956 61.173 62.300 -0.285 0.000 0.937 94 V CB 2.229 33.900 31.823 -0.254 0.000 1.013 94 V HN -0.133 nan 8.190 nan 0.000 0.430 95 E N 3.466 123.503 120.200 -0.272 0.000 1.881 95 E HA 0.178 4.528 4.350 -0.001 0.000 0.264 95 E C 0.813 177.170 176.600 -0.405 0.000 1.243 95 E CA -0.052 56.149 56.400 -0.333 0.000 0.965 95 E CB 0.406 29.858 29.700 -0.413 0.000 1.055 95 E HN 0.523 nan 8.360 nan 0.000 0.412 96 I N 3.705 124.075 120.570 -0.333 0.000 2.118 96 I HA -0.263 3.907 4.170 -0.001 0.000 0.241 96 I C -0.721 175.183 176.117 -0.356 0.000 1.070 96 I CA 1.271 62.385 61.300 -0.310 0.000 1.327 96 I CB -1.272 36.577 38.000 -0.251 0.000 1.034 96 I HN 0.347 nan 8.210 nan 0.000 0.405 97 P HA -0.169 nan 4.420 nan 0.000 0.218 97 P C 0.708 177.795 177.300 -0.355 0.000 1.148 97 P CA 1.498 64.370 63.100 -0.380 0.000 0.822 97 P CB -0.085 31.241 31.700 -0.623 0.000 0.784 98 K N -0.130 119.899 120.400 -0.618 0.000 2.745 98 K HA 0.109 4.429 4.320 -0.001 0.000 0.223 98 K C 0.193 176.090 176.600 -1.171 0.000 1.057 98 K CA 0.087 55.761 56.287 -1.022 0.000 1.217 98 K CB -0.067 31.797 32.500 -1.059 0.000 0.993 98 K HN 0.375 nan 8.250 nan 0.000 0.478 99 E N 0.267 120.135 120.200 -0.552 0.000 2.232 99 E HA 0.098 4.447 4.350 -0.001 0.000 0.265 99 E C 0.225 176.801 176.600 -0.039 0.000 1.001 99 E CA -0.394 55.807 56.400 -0.331 0.000 0.870 99 E CB 1.232 30.794 29.700 -0.231 0.000 1.175 99 E HN 0.142 nan 8.360 nan 0.000 0.407 100 E N 0.825 121.060 120.200 0.059 0.000 2.216 100 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 100 E C 0.521 177.118 176.600 -0.005 0.000 0.988 100 E CA 0.214 56.595 56.400 -0.032 0.000 0.834 100 E CB -0.017 29.664 29.700 -0.032 0.000 0.772 100 E HN 0.468 nan 8.360 nan 0.000 0.479 101 W N 1.221 122.482 121.300 -0.065 0.000 1.722 101 W HA -0.008 4.652 4.660 -0.001 0.000 0.351 101 W C 1.091 177.575 176.519 -0.059 0.000 1.496 101 W CA -0.033 57.281 57.345 -0.051 0.000 1.625 101 W CB 0.417 29.848 29.460 -0.047 0.000 1.398 101 W HN -0.050 nan 8.180 nan 0.000 0.727 102 R N -0.554 119.735 120.500 -0.353 0.000 3.749 102 R HA -0.210 4.129 4.340 -0.001 0.000 0.476 102 R C -0.982 175.155 176.300 -0.272 0.000 0.814 102 R CA 1.792 57.586 56.100 -0.510 0.000 1.494 102 R CB -2.101 27.489 30.300 -1.183 0.000 2.164 102 R HN 1.363 nan 8.270 nan 0.000 0.473 103 A N 0.441 123.143 122.820 -0.196 0.000 2.381 103 A HA 0.668 4.988 4.320 -0.001 0.000 0.299 103 A C -0.881 176.685 177.584 -0.030 0.000 1.049 103 A CA -0.549 51.425 52.037 -0.106 0.000 0.715 103 A CB 0.927 19.848 19.000 -0.132 0.000 1.222 103 A HN 0.250 nan 8.150 nan 0.000 0.428 104 N N 2.863 121.566 118.700 0.004 0.000 2.395 104 N HA 0.101 4.841 4.740 -0.001 0.000 0.246 104 N C -1.755 173.782 175.510 0.045 0.000 1.246 104 N CA -1.072 51.997 53.050 0.032 0.000 0.879 104 N CB 0.587 39.093 38.487 0.032 0.000 1.098 104 N HN 0.305 nan 8.380 nan 0.000 0.444 105 P HA -0.133 nan 4.420 nan 0.000 0.218 105 P C 0.310 177.674 177.300 0.106 0.000 1.146 105 P CA 1.297 64.474 63.100 0.129 0.000 0.820 105 P CB 0.345 32.130 31.700 0.142 0.000 0.778 106 D N -1.830 118.605 120.400 0.060 0.000 2.162 106 D HA -0.056 4.583 4.640 -0.001 0.000 0.205 106 D C 1.780 178.093 176.300 0.021 0.000 0.964 106 D CA 1.268 55.289 54.000 0.035 0.000 0.847 106 D CB -1.114 39.697 40.800 0.018 0.000 0.988 106 D HN 0.138 nan 8.370 nan 0.000 0.480 107 T N 1.724 116.299 114.554 0.035 0.000 2.833 107 T HA -0.052 4.298 4.350 -0.001 0.000 0.269 107 T C 2.227 176.980 174.700 0.087 0.000 1.054 107 T CA 0.481 62.617 62.100 0.060 0.000 1.135 107 T CB -0.243 68.688 68.868 0.106 0.000 0.869 107 T HN 0.117 nan 8.240 nan 0.000 0.466 108 L N 0.212 121.470 121.223 0.058 0.000 2.131 108 L HA -0.020 4.319 4.340 -0.001 0.000 0.210 108 L C 2.396 179.286 176.870 0.033 0.000 1.092 108 L CA 1.006 55.867 54.840 0.036 0.000 0.759 108 L CB -0.443 41.616 42.059 -0.001 0.000 0.903 108 L HN 0.255 nan 8.230 nan 0.000 0.435 109 L N -0.758 120.485 121.223 0.033 0.000 2.209 109 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 109 L C 2.300 179.153 176.870 -0.029 0.000 1.094 109 L CA 0.718 55.575 54.840 0.029 0.000 0.790 109 L CB 0.078 42.164 42.059 0.046 0.000 0.932 109 L HN 0.145 nan 8.230 nan 0.000 0.447 110 E N -0.605 119.511 120.200 -0.139 0.000 2.338 110 E HA -0.143 4.207 4.350 -0.001 0.000 0.197 110 E C 0.061 176.375 176.600 -0.476 0.000 1.007 110 E CA 1.067 57.266 56.400 -0.336 0.000 0.849 110 E CB 0.067 29.445 29.700 -0.537 0.000 0.774 110 E HN 0.543 nan 8.360 nan 0.000 0.506 111 Y N -1.191 119.067 120.300 -0.070 0.000 2.699 111 Y HA 0.284 4.834 4.550 -0.001 0.000 0.282 111 Y C 1.482 177.169 175.900 -0.355 0.000 1.058 111 Y CA -0.679 57.241 58.100 -0.300 0.000 1.194 111 Y CB 0.537 38.801 38.460 -0.326 0.000 1.193 111 Y HN -0.187 nan 8.280 nan 0.000 0.562 112 R N 0.592 121.087 120.500 -0.009 0.000 2.117 112 R HA -0.226 4.113 4.340 -0.001 0.000 0.243 112 R C 1.407 177.749 176.300 0.070 0.000 1.143 112 R CA 1.757 57.883 56.100 0.042 0.000 0.968 112 R CB -0.665 29.726 30.300 0.152 0.000 0.863 112 R HN 0.739 nan 8.270 nan 0.000 0.444 113 Y N -2.086 118.337 120.300 0.205 0.000 2.680 113 Y HA 0.057 4.607 4.550 -0.001 0.000 0.303 113 Y C 1.674 177.642 175.900 0.113 0.000 1.166 113 Y CA 0.292 58.515 58.100 0.206 0.000 1.344 113 Y CB -0.268 38.288 38.460 0.160 0.000 1.002 113 Y HN -0.129 nan 8.280 nan 0.000 0.537 114 V N -0.721 119.074 119.914 -0.199 0.000 3.157 114 V HA -0.075 4.044 4.120 -0.001 0.000 0.253 114 V C 1.953 177.950 176.094 -0.161 0.000 1.637 114 V CA 1.126 63.332 62.300 -0.157 0.000 1.058 114 V CB 0.055 31.748 31.823 -0.216 0.000 0.917 114 V HN 0.542 nan 8.190 nan 0.000 0.417 115 T N -1.234 113.215 114.554 -0.174 0.000 2.962 115 T HA -0.063 4.287 4.350 -0.001 0.000 0.270 115 T C 1.884 176.513 174.700 -0.118 0.000 1.088 115 T CA 1.586 63.602 62.100 -0.141 0.000 1.127 115 T CB -0.331 68.469 68.868 -0.112 0.000 0.883 115 T HN 0.381 nan 8.240 nan 0.000 0.493 116 L N 0.260 121.421 121.223 -0.103 0.000 2.265 116 L HA 0.024 4.364 4.340 -0.001 0.000 0.215 116 L C 2.936 179.752 176.870 -0.090 0.000 1.117 116 L CA 1.058 55.835 54.840 -0.104 0.000 0.782 116 L CB -0.273 41.717 42.059 -0.115 0.000 0.914 116 L HN 0.316 nan 8.230 nan 0.000 0.441 117 R N -0.281 120.164 120.500 -0.092 0.000 2.148 117 R HA -0.028 4.312 4.340 -0.001 0.000 0.227 117 R C 1.176 177.449 176.300 -0.046 0.000 1.103 117 R CA 0.448 56.491 56.100 -0.095 0.000 0.983 117 R CB -0.507 29.699 30.300 -0.156 0.000 0.874 117 R HN 0.326 nan 8.270 nan 0.000 0.451 118 G N 0.914 109.687 108.800 -0.044 0.000 2.562 118 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.233 118 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.233 118 G C 0.340 175.239 174.900 -0.001 0.000 1.266 118 G CA -0.298 44.804 45.100 0.002 0.000 0.852 118 G HN 0.245 nan 8.290 nan 0.000 0.581 119 E N 0.935 121.148 120.200 0.022 0.000 2.058 119 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 119 E C 2.377 178.968 176.600 -0.015 0.000 0.997 119 E CA 1.298 57.695 56.400 -0.005 0.000 0.801 119 E CB 0.016 29.705 29.700 -0.018 0.000 0.746 119 E HN 0.564 nan 8.360 nan 0.000 0.450 120 K N 0.147 120.534 120.400 -0.021 0.000 2.155 120 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 120 K C 2.098 178.655 176.600 -0.071 0.000 1.052 120 K CA 0.707 56.972 56.287 -0.036 0.000 0.948 120 K CB 0.026 32.506 32.500 -0.034 0.000 0.728 120 K HN 0.024 nan 8.250 nan 0.000 0.448 121 A N 2.438 125.204 122.820 -0.090 0.000 1.877 121 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 121 A C 2.100 179.630 177.584 -0.089 0.000 1.186 121 A CA 1.588 53.551 52.037 -0.124 0.000 0.620 121 A CB -0.479 18.445 19.000 -0.127 0.000 0.822 121 A HN 0.376 nan 8.150 nan 0.000 0.443 122 R N -0.576 119.887 120.500 -0.062 0.000 2.193 122 R HA 0.234 4.573 4.340 -0.001 0.000 0.213 122 R C 2.069 178.356 176.300 -0.022 0.000 1.055 122 R CA 1.147 57.219 56.100 -0.046 0.000 0.995 122 R CB -0.599 29.683 30.300 -0.030 0.000 0.893 122 R HN 0.295 nan 8.270 nan 0.000 0.459 123 A N 2.898 125.709 122.820 -0.015 0.000 1.884 123 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 123 A C -0.226 177.371 177.584 0.022 0.000 1.197 123 A CA 1.367 53.409 52.037 0.007 0.000 0.637 123 A CB -1.488 17.518 19.000 0.010 0.000 0.827 123 A HN 0.332 nan 8.150 nan 0.000 0.450 124 P HA -0.144 nan 4.420 nan 0.000 0.216 124 P C 1.407 178.728 177.300 0.035 0.000 1.150 124 P CA 0.961 64.085 63.100 0.041 0.000 0.837 124 P CB -0.190 31.535 31.700 0.042 0.000 0.786 125 L N -1.253 119.977 121.223 0.012 0.000 2.141 125 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 125 L C 2.441 179.325 176.870 0.024 0.000 1.094 125 L CA 1.286 56.130 54.840 0.007 0.000 0.763 125 L CB -0.672 41.372 42.059 -0.024 0.000 0.908 125 L HN -0.059 nan 8.230 nan 0.000 0.437 126 K N 0.479 120.896 120.400 0.029 0.000 2.031 126 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 126 K C 1.867 178.500 176.600 0.055 0.000 1.049 126 K CA 1.200 57.510 56.287 0.040 0.000 0.939 126 K CB -0.399 32.123 32.500 0.036 0.000 0.717 126 K HN -0.001 nan 8.250 nan 0.000 0.438 127 V N 1.260 121.214 119.914 0.067 0.000 2.490 127 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 127 V C 2.536 178.685 176.094 0.092 0.000 1.061 127 V CA 2.038 64.395 62.300 0.096 0.000 1.064 127 V CB -0.488 31.409 31.823 0.123 0.000 0.670 127 V HN 0.479 nan 8.190 nan 0.000 0.461 128 Q N -0.151 119.691 119.800 0.069 0.000 2.046 128 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 128 Q C 2.330 178.362 176.000 0.054 0.000 0.975 128 Q CA 1.727 57.564 55.803 0.056 0.000 0.836 128 Q CB -0.254 28.508 28.738 0.040 0.000 0.896 128 Q HN 0.626 nan 8.270 nan 0.000 0.428 129 A N 0.684 123.536 122.820 0.054 0.000 1.978 129 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 129 A C 2.203 179.829 177.584 0.070 0.000 1.170 129 A CA 1.668 53.740 52.037 0.058 0.000 0.636 129 A CB -0.791 18.243 19.000 0.056 0.000 0.810 129 A HN 0.541 nan 8.150 nan 0.000 0.448 130 A N -0.205 122.660 122.820 0.076 0.000 1.873 130 A HA -0.011 4.308 4.320 -0.001 0.000 0.215 130 A C 2.156 179.798 177.584 0.097 0.000 1.186 130 A CA 1.408 53.496 52.037 0.086 0.000 0.616 130 A CB -0.594 18.461 19.000 0.092 0.000 0.823 130 A HN 0.466 nan 8.150 nan 0.000 0.442 131 L N -0.451 120.830 121.223 0.097 0.000 2.012 131 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 131 L C 2.529 179.459 176.870 0.100 0.000 1.073 131 L CA 1.300 56.196 54.840 0.094 0.000 0.748 131 L CB -0.587 41.515 42.059 0.071 0.000 0.891 131 L HN 0.255 nan 8.230 nan 0.000 0.431 132 V N -0.391 119.569 119.914 0.076 0.000 2.427 132 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 132 V C 2.643 178.835 176.094 0.164 0.000 1.051 132 V CA 1.695 64.049 62.300 0.089 0.000 1.048 132 V CB -0.697 31.151 31.823 0.041 0.000 0.666 132 V HN 0.446 nan 8.190 nan 0.000 0.456 133 R N 0.462 121.036 120.500 0.122 0.000 2.083 133 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 133 R C 2.350 178.713 176.300 0.106 0.000 1.137 133 R CA 1.957 58.124 56.100 0.112 0.000 0.951 133 R CB -0.775 29.578 30.300 0.089 0.000 0.851 133 R HN 0.526 nan 8.270 nan 0.000 0.434 134 G N 0.094 108.959 108.800 0.109 0.000 2.422 134 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 134 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 134 G C 1.255 176.207 174.900 0.086 0.000 1.146 134 G CA 0.541 45.697 45.100 0.094 0.000 0.769 134 G HN 0.414 nan 8.290 nan 0.000 0.547 135 F N 1.765 121.684 119.950 -0.051 0.000 2.065 135 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 135 F C 2.882 178.551 175.800 -0.219 0.000 1.112 135 F CA 1.980 59.904 58.000 -0.126 0.000 1.212 135 F CB -0.142 38.785 39.000 -0.121 0.000 0.975 135 F HN 0.009 nan 8.300 nan 0.000 0.476 136 R N -0.152 120.265 120.500 -0.139 0.000 2.066 136 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 136 R C 2.464 178.637 176.300 -0.212 0.000 1.131 136 R CA 1.344 57.243 56.100 -0.336 0.000 0.955 136 R CB -0.626 29.692 30.300 0.030 0.000 0.851 136 R HN 0.311 nan 8.270 nan 0.000 0.432 137 R N 0.420 120.885 120.500 -0.058 0.000 2.122 137 R HA -0.280 4.060 4.340 -0.001 0.000 0.236 137 R C 2.203 178.479 176.300 -0.040 0.000 1.129 137 R CA 2.228 58.319 56.100 -0.014 0.000 0.925 137 R CB -0.680 29.638 30.300 0.031 0.000 0.850 137 R HN 0.258 nan 8.270 nan 0.000 0.431 138 Y N 1.149 121.350 120.300 -0.166 0.000 2.053 138 Y HA -0.265 4.285 4.550 -0.001 0.000 0.277 138 Y C 2.184 177.968 175.900 -0.193 0.000 1.159 138 Y CA 2.234 60.236 58.100 -0.163 0.000 1.125 138 Y CB -0.414 37.932 38.460 -0.190 0.000 0.969 138 Y HN 0.108 nan 8.280 nan 0.000 0.492 139 L N -0.152 120.968 121.223 -0.173 0.000 2.079 139 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 139 L C 2.161 179.045 176.870 0.023 0.000 1.081 139 L CA 1.489 56.161 54.840 -0.279 0.000 0.752 139 L CB -0.679 40.833 42.059 -0.913 0.000 0.896 139 L HN 0.290 nan 8.230 nan 0.000 0.433 140 D N -0.020 120.368 120.400 -0.020 0.000 2.097 140 D HA -0.221 4.419 4.640 -0.001 0.000 0.195 140 D C 2.199 178.507 176.300 0.014 0.000 0.989 140 D CA 1.220 55.267 54.000 0.078 0.000 0.827 140 D CB -0.179 40.659 40.800 0.064 0.000 0.966 140 D HN 0.217 nan 8.370 nan 0.000 0.456 141 R N 0.446 120.904 120.500 -0.069 0.000 2.200 141 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 141 R C 1.290 177.513 176.300 -0.127 0.000 1.127 141 R CA 1.132 57.165 56.100 -0.111 0.000 0.989 141 R CB 0.078 30.277 30.300 -0.168 0.000 0.869 141 R HN -0.033 nan 8.270 nan 0.000 0.459 142 Q N 0.238 119.974 119.800 -0.106 0.000 2.246 142 Q HA 0.067 4.407 4.340 -0.001 0.000 0.202 142 Q C -0.680 175.361 176.000 0.069 0.000 0.883 142 Q CA 0.381 56.172 55.803 -0.020 0.000 0.952 142 Q CB 0.554 29.308 28.738 0.027 0.000 1.078 142 Q HN 0.265 nan 8.270 nan 0.000 0.493 143 D N -1.477 118.948 120.400 0.041 0.000 3.051 143 D HA -0.195 4.445 4.640 -0.001 0.000 0.218 143 D C -1.217 175.031 176.300 -0.085 0.000 1.129 143 D CA 0.322 54.299 54.000 -0.038 0.000 0.868 143 D CB -1.235 39.506 40.800 -0.097 0.000 1.100 143 D HN 0.197 nan 8.370 nan 0.000 0.429 144 F N 0.462 120.419 119.950 0.013 0.000 2.384 144 F HA 0.361 4.888 4.527 -0.001 0.000 0.338 144 F C 1.381 177.186 175.800 0.008 0.000 1.103 144 F CA 0.196 58.240 58.000 0.073 0.000 1.157 144 F CB 1.331 40.462 39.000 0.217 0.000 1.167 144 F HN -0.313 nan 8.300 nan 0.000 0.529 145 T N 2.475 117.036 114.554 0.012 0.000 2.771 145 T HA 0.174 4.523 4.350 -0.001 0.000 0.281 145 T C -0.416 174.007 174.700 -0.462 0.000 0.982 145 T CA -0.764 61.173 62.100 -0.271 0.000 0.978 145 T CB 1.047 69.535 68.868 -0.633 0.000 0.930 145 T HN 0.521 nan 8.240 nan 0.000 0.447 146 E N 3.564 123.347 120.200 -0.695 0.000 2.316 146 E HA 0.352 4.702 4.350 -0.001 0.000 0.275 146 E C -0.241 175.880 176.600 -0.798 0.000 1.029 146 E CA -0.491 55.240 56.400 -1.116 0.000 0.871 146 E CB 0.418 29.594 29.700 -0.873 0.000 1.022 146 E HN 0.638 nan 8.360 nan 0.000 0.418 147 I N 0.427 120.527 120.570 -0.784 0.000 2.797 147 I HA 0.517 4.686 4.170 -0.001 0.000 0.307 147 I C -1.090 174.555 176.117 -0.787 0.000 1.033 147 I CA -1.164 59.802 61.300 -0.555 0.000 1.071 147 I CB 1.458 39.357 38.000 -0.168 0.000 1.255 147 I HN 0.338 nan 8.210 nan 0.000 0.445 148 F N 2.169 122.114 119.950 -0.009 0.000 2.532 148 F HA 0.416 4.942 4.527 -0.001 0.000 0.365 148 F C 0.569 176.362 175.800 -0.013 0.000 1.112 148 F CA -0.590 57.409 58.000 -0.003 0.000 1.082 148 F CB 1.650 40.648 39.000 -0.003 0.000 1.319 148 F HN 0.639 nan 8.300 nan 0.000 0.457 149 T N -0.406 114.212 114.554 0.107 0.000 2.923 149 T HA 0.751 5.100 4.350 -0.001 0.000 0.281 149 T C -1.967 172.772 174.700 0.065 0.000 0.995 149 T CA -1.743 60.378 62.100 0.036 0.000 0.985 149 T CB 1.123 70.042 68.868 0.085 0.000 1.114 149 T HN 0.135 nan 8.240 nan 0.000 0.548 180 Q N 0.501 120.286 119.800 -0.026 0.000 2.124 180 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 180 Q C 1.992 177.959 176.000 -0.054 0.000 0.977 180 Q CA 1.725 57.488 55.803 -0.067 0.000 0.850 180 Q CB -0.564 28.067 28.738 -0.179 0.000 0.901 180 Q HN 0.337 nan 8.270 nan 0.000 0.429 181 L N -0.641 120.552 121.223 -0.049 0.000 2.005 181 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 181 L C 1.757 178.609 176.870 -0.029 0.000 1.072 181 L CA 1.824 56.669 54.840 0.008 0.000 0.744 181 L CB -1.000 41.062 42.059 0.006 0.000 0.895 181 L HN 0.254 nan 8.230 nan 0.000 0.433 182 Y N 0.702 121.030 120.300 0.045 0.000 2.114 182 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 182 Y C 2.541 178.423 175.900 -0.030 0.000 1.165 182 Y CA 1.695 59.798 58.100 0.006 0.000 1.148 182 Y CB -1.118 37.360 38.460 0.029 0.000 0.972 182 Y HN 0.252 nan 8.280 nan 0.000 0.504 183 K N 0.014 120.491 120.400 0.128 0.000 2.020 183 K HA -0.278 4.042 4.320 -0.001 0.000 0.212 183 K C 2.143 178.723 176.600 -0.035 0.000 1.050 183 K CA 2.068 58.382 56.287 0.045 0.000 0.929 183 K CB -0.407 32.115 32.500 0.036 0.000 0.714 183 K HN 0.427 nan 8.250 nan 0.000 0.443 184 Q N 0.542 120.291 119.800 -0.084 0.000 2.030 184 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 184 Q C 2.224 178.057 176.000 -0.278 0.000 0.986 184 Q CA 1.628 57.284 55.803 -0.246 0.000 0.843 184 Q CB -0.251 28.360 28.738 -0.210 0.000 0.904 184 Q HN 0.347 nan 8.270 nan 0.000 0.420 185 I N 0.298 120.757 120.570 -0.184 0.000 2.248 185 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 185 I C 2.077 178.096 176.117 -0.164 0.000 1.107 185 I CA 0.873 62.068 61.300 -0.174 0.000 1.373 185 I CB -0.227 37.743 38.000 -0.050 0.000 1.055 185 I HN 0.342 nan 8.210 nan 0.000 0.418 186 M N -0.389 119.143 119.600 -0.112 0.000 2.476 186 M HA -0.048 4.431 4.480 -0.001 0.000 0.262 186 M C 2.243 178.473 176.300 -0.116 0.000 1.079 186 M CA 0.985 56.216 55.300 -0.115 0.000 1.104 186 M CB -0.792 31.796 32.600 -0.019 0.000 1.409 186 M HN 0.108 nan 8.290 nan 0.000 0.467 187 V N -0.168 119.660 119.914 -0.143 0.000 2.548 187 V HA -0.096 4.024 4.120 -0.001 0.000 0.249 187 V C 2.389 178.395 176.094 -0.147 0.000 1.055 187 V CA 1.814 64.033 62.300 -0.135 0.000 1.065 187 V CB -1.267 30.419 31.823 -0.228 0.000 0.681 187 V HN 0.529 nan 8.190 nan 0.000 0.462 188 G N -0.934 107.748 108.800 -0.197 0.000 2.848 188 G HA2 0.010 3.969 3.960 -0.001 0.000 0.208 188 G HA3 0.010 3.969 3.960 -0.001 0.000 0.208 188 G C 1.272 176.080 174.900 -0.153 0.000 1.152 188 G CA 0.916 45.919 45.100 -0.163 0.000 0.789 188 G HN 0.407 nan 8.290 nan 0.000 0.531 189 V N -1.277 118.506 119.914 -0.218 0.000 3.013 189 V HA 0.335 4.455 4.120 -0.001 0.000 0.238 189 V C 1.549 177.404 176.094 -0.398 0.000 1.161 189 V CA 0.727 62.790 62.300 -0.394 0.000 1.170 189 V CB -0.143 31.304 31.823 -0.626 0.000 0.917 189 V HN 0.363 nan 8.190 nan 0.000 0.478 190 F N -0.884 119.038 119.950 -0.046 0.000 2.746 190 F HA 0.286 4.812 4.527 -0.001 0.000 0.320 190 F C 1.482 177.247 175.800 -0.059 0.000 1.097 190 F CA 0.219 58.188 58.000 -0.052 0.000 1.195 190 F CB 0.721 39.683 39.000 -0.064 0.000 1.056 190 F HN 0.061 nan 8.300 nan 0.000 0.562 191 E N 0.199 120.465 120.200 0.110 0.000 5.052 191 E HA -0.296 4.053 4.350 -0.001 0.000 0.167 191 E C 0.140 176.732 176.600 -0.013 0.000 1.146 191 E CA 1.561 58.010 56.400 0.083 0.000 2.262 191 E CB -0.768 29.016 29.700 0.140 0.000 1.785 191 E HN 0.369 nan 8.360 nan 0.000 0.455 192 R N 0.476 120.912 120.500 -0.108 0.000 2.502 192 R HA 0.532 4.872 4.340 -0.001 0.000 0.298 192 R C -0.696 175.550 176.300 -0.091 0.000 1.018 192 R CA -0.295 55.579 56.100 -0.377 0.000 0.899 192 R CB 2.460 32.036 30.300 -1.206 0.000 1.181 192 R HN 0.078 nan 8.270 nan 0.000 0.444 193 V N -0.259 119.821 119.914 0.277 0.000 3.130 193 V HA 0.826 4.946 4.120 -0.001 0.000 0.310 193 V C -1.236 175.112 176.094 0.422 0.000 1.158 193 V CA -1.049 61.433 62.300 0.302 0.000 1.029 193 V CB 1.890 33.791 31.823 0.131 0.000 1.057 193 V HN 0.792 nan 8.190 nan 0.000 0.436 194 Y N -0.954 119.430 120.300 0.139 0.000 2.655 194 Y HA 0.911 5.461 4.550 -0.001 0.000 0.336 194 Y C -0.890 175.015 175.900 0.009 0.000 1.154 194 Y CA -0.782 57.346 58.100 0.046 0.000 1.055 194 Y CB 1.889 40.314 38.460 -0.058 0.000 1.295 194 Y HN 0.974 nan 8.280 nan 0.000 0.465 195 E N 0.830 121.186 120.200 0.259 0.000 2.372 195 E HA 0.618 4.968 4.350 -0.001 0.000 0.279 195 E C -2.302 174.402 176.600 0.173 0.000 0.946 195 E CA -0.959 55.489 56.400 0.079 0.000 0.769 195 E CB 2.829 32.512 29.700 -0.028 0.000 1.230 195 E HN 0.658 nan 8.360 nan 0.000 0.442 196 V N 2.624 122.611 119.914 0.120 0.000 2.325 196 V HA 0.784 4.903 4.120 -0.001 0.000 0.280 196 V C -0.520 175.594 176.094 0.032 0.000 1.016 196 V CA -0.138 62.196 62.300 0.057 0.000 0.818 196 V CB 0.663 32.545 31.823 0.099 0.000 1.019 196 V HN 0.698 nan 8.190 nan 0.000 0.434 197 A N 6.767 129.573 122.820 -0.025 0.000 2.556 197 A HA 1.019 5.339 4.320 -0.001 0.000 0.294 197 A C -3.184 174.312 177.584 -0.147 0.000 1.091 197 A CA -1.754 50.264 52.037 -0.033 0.000 0.704 197 A CB 2.243 21.252 19.000 0.015 0.000 1.300 197 A HN 0.526 nan 8.150 nan 0.000 0.406 198 P HA 0.502 nan 4.420 nan 0.000 0.275 198 P C -0.655 176.350 177.300 -0.492 0.000 1.228 198 P CA -0.102 62.773 63.100 -0.375 0.000 0.786 198 P CB 1.066 32.562 31.700 -0.339 0.000 0.927 199 V N 1.524 120.949 119.914 -0.816 0.000 3.156 199 V HA 0.615 4.734 4.120 -0.001 0.000 0.311 199 V C -0.919 174.712 176.094 -0.771 0.000 1.208 199 V CA -0.471 61.429 62.300 -0.667 0.000 1.063 199 V CB 1.743 33.210 31.823 -0.594 0.000 1.098 199 V HN 0.607 nan 8.190 nan 0.000 0.452 212 N N 1.061 119.824 118.700 0.105 0.000 3.084 212 N HA -0.275 4.465 4.740 -0.001 0.000 0.197 212 N C 0.047 175.670 175.510 0.189 0.000 0.452 212 N CA 2.025 55.174 53.050 0.166 0.000 1.891 212 N CB -0.312 38.255 38.487 0.134 0.000 1.456 212 N HN 0.808 nan 8.380 nan 0.000 0.380 213 E N 1.262 121.501 120.200 0.066 0.000 2.133 213 E HA 0.449 4.799 4.350 -0.001 0.000 0.274 213 E C -1.224 175.340 176.600 -0.060 0.000 0.930 213 E CA -0.447 55.831 56.400 -0.203 0.000 0.770 213 E CB 0.751 30.201 29.700 -0.418 0.000 1.104 213 E HN 0.396 nan 8.360 nan 0.000 0.403 214 Y N 1.915 122.062 120.300 -0.255 0.000 2.638 214 Y HA 0.580 5.130 4.550 -0.001 0.000 0.339 214 Y C -1.707 174.098 175.900 -0.159 0.000 1.084 214 Y CA -1.560 56.447 58.100 -0.155 0.000 1.068 214 Y CB 0.817 39.222 38.460 -0.092 0.000 1.294 214 Y HN 0.361 nan 8.280 nan 0.000 0.480 215 L N 2.526 123.707 121.223 -0.071 0.000 2.264 215 L HA 0.561 4.901 4.340 -0.001 0.000 0.289 215 L C -0.332 176.476 176.870 -0.105 0.000 1.044 215 L CA 0.163 54.911 54.840 -0.152 0.000 0.807 215 L CB 1.077 43.099 42.059 -0.060 0.000 1.192 215 L HN 0.716 nan 8.230 nan 0.000 0.425 216 S N 5.609 121.170 115.700 -0.232 0.000 2.449 216 S HA 0.641 5.110 4.470 -0.001 0.000 0.310 216 S C -0.709 173.818 174.600 -0.121 0.000 1.096 216 S CA -0.701 57.435 58.200 -0.106 0.000 1.095 216 S CB 0.524 63.628 63.200 -0.160 0.000 1.007 216 S HN 0.571 nan 8.310 nan 0.000 0.474 217 L N 4.590 125.719 121.223 -0.155 0.000 2.272 217 L HA 0.484 4.824 4.340 -0.001 0.000 0.284 217 L C -0.978 175.834 176.870 -0.097 0.000 1.045 217 L CA -0.714 53.914 54.840 -0.352 0.000 0.842 217 L CB 0.825 42.332 42.059 -0.920 0.000 1.224 217 L HN 0.535 nan 8.230 nan 0.000 0.430 218 D N 2.551 122.969 120.400 0.031 0.000 2.233 218 D HA 0.507 5.147 4.640 -0.001 0.000 0.240 218 D C -0.417 175.914 176.300 0.052 0.000 1.074 218 D CA -0.160 53.860 54.000 0.033 0.000 0.838 218 D CB 2.515 43.337 40.800 0.036 0.000 1.124 218 D HN 0.030 nan 8.370 nan 0.000 0.475 219 V N 1.623 121.402 119.914 -0.225 0.000 2.715 219 V HA 0.687 4.807 4.120 -0.001 0.000 0.310 219 V C -0.339 175.656 176.094 -0.164 0.000 1.054 219 V CA -0.739 61.386 62.300 -0.291 0.000 0.928 219 V CB 1.943 33.277 31.823 -0.815 0.000 1.007 219 V HN 0.483 nan 8.190 nan 0.000 0.437 220 E N 3.627 123.882 120.200 0.092 0.000 2.349 220 E HA 0.602 4.952 4.350 -0.001 0.000 0.290 220 E C -1.044 175.708 176.600 0.253 0.000 0.901 220 E CA -0.405 56.084 56.400 0.147 0.000 0.800 220 E CB 1.496 31.250 29.700 0.090 0.000 1.303 220 E HN 0.761 nan 8.360 nan 0.000 0.397 221 M N 1.929 121.677 119.600 0.248 0.000 2.572 221 M HA 0.915 5.395 4.480 -0.001 0.000 0.299 221 M C -0.111 176.271 176.300 0.135 0.000 1.205 221 M CA -0.894 54.519 55.300 0.188 0.000 0.876 221 M CB 2.141 34.899 32.600 0.263 0.000 1.728 221 M HN 0.432 nan 8.290 nan 0.000 0.458 222 G N 0.486 109.330 108.800 0.074 0.000 2.601 222 G HA2 0.710 4.670 3.960 -0.001 0.000 0.317 222 G HA3 0.710 4.670 3.960 -0.001 0.000 0.317 222 G C -0.752 174.201 174.900 0.088 0.000 1.246 222 G CA -1.008 44.091 45.100 -0.002 0.000 1.012 222 G HN 0.887 nan 8.290 nan 0.000 0.494 223 F N -1.508 118.445 119.950 0.005 0.000 3.004 223 F HA -0.196 4.331 4.527 -0.000 0.000 0.264 223 F C 1.084 176.878 175.800 -0.009 0.000 0.979 223 F CA 0.709 58.698 58.000 -0.019 0.000 0.896 223 F CB -1.929 37.057 39.000 -0.023 0.000 0.813 223 F HN 0.573 nan 8.300 nan 0.000 0.804 224 I N -2.471 118.150 120.570 0.085 0.000 3.223 224 I HA 0.795 4.964 4.170 -0.001 0.000 0.317 224 I C 1.089 177.220 176.117 0.023 0.000 1.050 224 I CA -0.300 61.039 61.300 0.064 0.000 1.069 224 I CB 1.458 39.492 38.000 0.057 0.000 1.406 224 I HN -0.018 nan 8.210 nan 0.000 0.596 225 A N 0.885 123.710 122.820 0.008 0.000 1.909 225 A HA 0.207 4.527 4.320 -0.001 0.000 0.209 225 A C 0.403 177.951 177.584 -0.060 0.000 1.247 225 A CA 1.213 53.241 52.037 -0.015 0.000 0.660 225 A CB -0.401 18.595 19.000 -0.005 0.000 0.910 225 A HN 0.979 nan 8.150 nan 0.000 0.465 226 D N -2.588 117.776 120.400 -0.060 0.000 2.851 226 D HA 0.044 4.684 4.640 -0.001 0.000 0.339 226 D C 0.308 176.576 176.300 -0.053 0.000 1.347 226 D CA 0.194 54.136 54.000 -0.097 0.000 0.888 226 D CB -0.230 40.516 40.800 -0.090 0.000 1.431 226 D HN 0.047 nan 8.370 nan 0.000 0.509 227 E N 0.137 120.312 120.200 -0.041 0.000 2.401 227 E HA -0.219 4.131 4.350 -0.001 0.000 0.199 227 E C 1.026 177.556 176.600 -0.117 0.000 1.023 227 E CA 1.177 57.589 56.400 0.020 0.000 0.859 227 E CB 0.020 29.789 29.700 0.116 0.000 0.780 227 E HN 0.472 nan 8.360 nan 0.000 0.523 228 E N 1.753 121.877 120.200 -0.125 0.000 2.072 228 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 228 E C 1.266 177.777 176.600 -0.147 0.000 0.985 228 E CA 1.742 58.037 56.400 -0.175 0.000 0.801 228 E CB -0.184 29.447 29.700 -0.114 0.000 0.750 228 E HN 0.197 nan 8.360 nan 0.000 0.452 229 D N 0.111 120.474 120.400 -0.062 0.000 2.133 229 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 229 D C 1.938 178.245 176.300 0.012 0.000 0.997 229 D CA 1.258 55.256 54.000 -0.004 0.000 0.840 229 D CB -0.242 40.584 40.800 0.044 0.000 0.947 229 D HN 0.270 nan 8.370 nan 0.000 0.452 230 L N -0.425 120.804 121.223 0.011 0.000 2.027 230 L HA -0.092 4.247 4.340 -0.001 0.000 0.206 230 L C 2.520 179.258 176.870 -0.219 0.000 1.074 230 L CA 0.882 55.774 54.840 0.086 0.000 0.745 230 L CB -0.382 41.853 42.059 0.294 0.000 0.898 230 L HN 0.034 nan 8.230 nan 0.000 0.433 231 M N -0.835 118.425 119.600 -0.568 0.000 2.213 231 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 231 M C 2.458 178.549 176.300 -0.349 0.000 1.062 231 M CA 1.609 56.421 55.300 -0.813 0.000 1.105 231 M CB -0.352 31.518 32.600 -1.216 0.000 1.385 231 M HN 0.144 nan 8.290 nan 0.000 0.417 232 R N 0.140 120.508 120.500 -0.221 0.000 2.075 232 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 232 R C 2.196 178.452 176.300 -0.074 0.000 1.126 232 R CA 1.208 57.242 56.100 -0.110 0.000 0.963 232 R CB -0.626 29.636 30.300 -0.063 0.000 0.858 232 R HN 0.251 nan 8.270 nan 0.000 0.435 233 L N 1.576 122.785 121.223 -0.022 0.000 2.079 233 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 233 L C 2.110 178.933 176.870 -0.079 0.000 1.081 233 L CA 1.861 56.730 54.840 0.049 0.000 0.752 233 L CB -0.369 41.817 42.059 0.211 0.000 0.896 233 L HN 0.172 nan 8.230 nan 0.000 0.433 234 E N -0.796 119.300 120.200 -0.173 0.000 2.152 234 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 234 E C 1.919 178.344 176.600 -0.292 0.000 0.983 234 E CA 0.995 57.232 56.400 -0.272 0.000 0.818 234 E CB 0.003 29.399 29.700 -0.507 0.000 0.758 234 E HN 0.662 nan 8.360 nan 0.000 0.467 235 E N 0.207 120.251 120.200 -0.260 0.000 2.077 235 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 235 E C 2.048 178.408 176.600 -0.400 0.000 0.989 235 E CA 0.947 57.132 56.400 -0.358 0.000 0.800 235 E CB -0.105 29.445 29.700 -0.250 0.000 0.746 235 E HN 0.283 nan 8.360 nan 0.000 0.452 236 A N 1.395 124.029 122.820 -0.309 0.000 1.898 236 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 236 A C 2.187 179.374 177.584 -0.662 0.000 1.181 236 A CA 0.930 52.769 52.037 -0.330 0.000 0.620 236 A CB -0.535 18.389 19.000 -0.126 0.000 0.819 236 A HN 0.208 nan 8.150 nan 0.000 0.442 237 L N -0.111 120.622 121.223 -0.816 0.000 2.012 237 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 237 L C 2.291 178.886 176.870 -0.459 0.000 1.073 237 L CA 1.761 56.088 54.840 -0.856 0.000 0.748 237 L CB -0.577 41.187 42.059 -0.491 0.000 0.891 237 L HN 0.401 nan 8.230 nan 0.000 0.431 238 L N -0.708 120.272 121.223 -0.406 0.000 2.046 238 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 238 L C 2.689 179.304 176.870 -0.425 0.000 1.077 238 L CA 1.229 55.825 54.840 -0.405 0.000 0.747 238 L CB -0.917 40.774 42.059 -0.613 0.000 0.896 238 L HN 0.411 nan 8.230 nan 0.000 0.432 239 A N 0.058 122.571 122.820 -0.512 0.000 1.892 239 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 239 A C 2.184 179.680 177.584 -0.146 0.000 1.188 239 A CA 2.209 53.975 52.037 -0.452 0.000 0.631 239 A CB -0.561 18.177 19.000 -0.437 0.000 0.822 239 A HN 0.435 nan 8.150 nan 0.000 0.447 240 E N -0.226 119.893 120.200 -0.134 0.000 2.077 240 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 240 E C 1.988 178.599 176.600 0.019 0.000 0.989 240 E CA 1.738 58.136 56.400 -0.005 0.000 0.800 240 E CB -0.387 29.331 29.700 0.031 0.000 0.746 240 E HN 0.632 nan 8.360 nan 0.000 0.452 241 M N -0.209 119.373 119.600 -0.030 0.000 2.149 241 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 241 M C 2.161 178.514 176.300 0.089 0.000 1.064 241 M CA 1.300 56.621 55.300 0.036 0.000 1.102 241 M CB -0.265 32.348 32.600 0.021 0.000 1.369 241 M HN 0.185 nan 8.290 nan 0.000 0.408 242 L N -0.689 120.582 121.223 0.080 0.000 2.072 242 L HA -0.149 4.191 4.340 -0.001 0.000 0.205 242 L C 2.589 179.670 176.870 0.352 0.000 1.079 242 L CA 0.849 55.851 54.840 0.269 0.000 0.752 242 L CB -0.760 41.422 42.059 0.206 0.000 0.906 242 L HN 0.278 nan 8.230 nan 0.000 0.436 243 E N 0.379 120.712 120.200 0.222 0.000 2.048 243 E HA -0.303 4.047 4.350 -0.001 0.000 0.202 243 E C 1.988 178.663 176.600 0.124 0.000 1.021 243 E CA 1.693 58.196 56.400 0.171 0.000 0.825 243 E CB -0.124 29.660 29.700 0.140 0.000 0.756 243 E HN 0.346 nan 8.360 nan 0.000 0.454 244 E N 0.607 120.877 120.200 0.116 0.000 2.097 244 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 244 E C 1.828 178.486 176.600 0.097 0.000 1.000 244 E CA 1.577 58.034 56.400 0.094 0.000 0.804 244 E CB -0.323 29.433 29.700 0.094 0.000 0.740 244 E HN 0.248 nan 8.360 nan 0.000 0.454 245 A N -0.036 122.874 122.820 0.149 0.000 1.902 245 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 245 A C 2.123 179.740 177.584 0.054 0.000 1.181 245 A CA 1.361 53.495 52.037 0.162 0.000 0.623 245 A CB -0.691 18.503 19.000 0.324 0.000 0.818 245 A HN 0.346 nan 8.150 nan 0.000 0.443 246 L N 0.246 121.463 121.223 -0.010 0.000 2.191 246 L HA -0.123 4.217 4.340 -0.001 0.000 0.212 246 L C 1.823 178.621 176.870 -0.120 0.000 1.103 246 L CA 1.579 56.283 54.840 -0.225 0.000 0.769 246 L CB -0.727 41.158 42.059 -0.291 0.000 0.908 246 L HN 0.371 nan 8.230 nan 0.000 0.438 247 N N -1.515 117.164 118.700 -0.035 0.000 2.245 247 N HA -0.038 4.702 4.740 -0.001 0.000 0.185 247 N C 1.652 177.158 175.510 -0.007 0.000 1.036 247 N CA 1.761 54.800 53.050 -0.019 0.000 0.857 247 N CB -0.475 38.017 38.487 0.008 0.000 1.015 247 N HN 0.406 nan 8.380 nan 0.000 0.436 248 T N -2.745 111.817 114.554 0.014 0.000 3.086 248 T HA 0.501 4.851 4.350 -0.001 0.000 0.250 248 T C 0.795 175.509 174.700 0.023 0.000 1.074 248 T CA 0.197 62.310 62.100 0.022 0.000 0.988 248 T CB 0.246 69.136 68.868 0.037 0.000 0.988 248 T HN 0.132 nan 8.240 nan 0.000 0.530 249 A N -0.022 122.807 122.820 0.015 0.000 2.568 249 A HA 0.754 5.073 4.320 -0.001 0.000 0.287 249 A C 1.766 179.346 177.584 -0.008 0.000 0.967 249 A CA 0.095 52.145 52.037 0.021 0.000 1.004 249 A CB -0.368 18.665 19.000 0.055 0.000 1.233 249 A HN 0.418 nan 8.150 nan 0.000 0.513 250 G N 0.626 109.402 108.800 -0.039 0.000 2.459 250 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 250 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 250 G C 1.019 175.893 174.900 -0.044 0.000 1.183 250 G CA 1.476 46.531 45.100 -0.075 0.000 0.776 250 G HN 0.411 nan 8.290 nan 0.000 0.552 251 D N 0.755 121.142 120.400 -0.022 0.000 2.133 251 D HA -0.084 4.555 4.640 -0.001 0.000 0.195 251 D C 2.512 178.812 176.300 0.000 0.000 0.997 251 D CA 1.278 55.272 54.000 -0.010 0.000 0.840 251 D CB -0.180 40.618 40.800 -0.003 0.000 0.947 251 D HN 0.329 nan 8.370 nan 0.000 0.452 252 E N 0.336 120.542 120.200 0.010 0.000 2.072 252 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 252 E C 2.321 178.944 176.600 0.038 0.000 0.985 252 E CA 0.285 56.700 56.400 0.025 0.000 0.801 252 E CB -0.216 29.505 29.700 0.035 0.000 0.750 252 E HN 0.333 nan 8.360 nan 0.000 0.452 253 I N 0.451 121.045 120.570 0.040 0.000 2.264 253 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 253 I C 2.241 178.386 176.117 0.047 0.000 1.111 253 I CA 1.242 62.582 61.300 0.067 0.000 1.382 253 I CB -0.151 37.855 38.000 0.009 0.000 1.060 253 I HN 0.032 nan 8.210 nan 0.000 0.418 254 R N -0.098 120.407 120.500 0.008 0.000 2.119 254 R HA -0.075 4.264 4.340 -0.001 0.000 0.222 254 R C 2.172 178.482 176.300 0.016 0.000 1.088 254 R CA 0.685 56.788 56.100 0.006 0.000 0.984 254 R CB -0.224 30.068 30.300 -0.014 0.000 0.884 254 R HN 0.201 nan 8.270 nan 0.000 0.447 255 L N 0.735 121.967 121.223 0.016 0.000 2.201 255 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 255 L C 1.427 178.310 176.870 0.022 0.000 1.105 255 L CA 1.703 56.551 54.840 0.014 0.000 0.775 255 L CB -0.020 42.045 42.059 0.010 0.000 0.913 255 L HN 0.138 nan 8.230 nan 0.000 0.440 256 L N -0.698 120.546 121.223 0.035 0.000 2.567 256 L HA 0.299 4.639 4.340 -0.001 0.000 0.225 256 L C 1.390 178.288 176.870 0.047 0.000 1.119 256 L CA 0.432 55.297 54.840 0.041 0.000 0.871 256 L CB -0.544 41.548 42.059 0.056 0.000 1.036 256 L HN 0.444 nan 8.230 nan 0.000 0.459 257 G N 1.258 110.087 108.800 0.047 0.000 2.273 257 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.280 257 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.280 257 G C 0.362 175.303 174.900 0.070 0.000 1.047 257 G CA 0.257 45.385 45.100 0.048 0.000 0.869 257 G HN 0.489 nan 8.290 nan 0.000 0.502 258 A N 0.096 122.979 122.820 0.105 0.000 2.371 258 A HA 0.770 5.090 4.320 -0.001 0.000 0.257 258 A C 0.960 178.652 177.584 0.181 0.000 1.089 258 A CA 0.774 52.897 52.037 0.143 0.000 0.794 258 A CB 0.430 19.551 19.000 0.202 0.000 1.029 258 A HN 1.761 nan 8.150 nan 0.000 0.488 259 T N 0.199 114.846 114.554 0.155 0.000 2.771 259 T HA 0.338 4.688 4.350 -0.001 0.000 0.291 259 T C -0.138 174.719 174.700 0.261 0.000 0.954 259 T CA -0.413 61.794 62.100 0.178 0.000 1.045 259 T CB 0.492 69.416 68.868 0.094 0.000 0.917 259 T HN 0.601 nan 8.240 nan 0.000 0.484 260 W N 4.422 125.766 121.300 0.074 0.000 2.238 260 W HA 0.271 4.931 4.660 -0.000 0.000 0.321 260 W C -2.107 174.493 176.519 0.135 0.000 1.293 260 W CA -1.928 55.483 57.345 0.109 0.000 1.204 260 W CB 0.808 30.330 29.460 0.104 0.000 1.167 260 W HN 0.578 nan 8.180 nan 0.000 0.553 261 P HA 0.012 nan 4.420 nan 0.000 0.273 261 P C -0.549 176.862 177.300 0.185 0.000 1.250 261 P CA -0.157 62.954 63.100 0.018 0.000 0.793 261 P CB 0.505 32.197 31.700 -0.013 0.000 1.011 262 S N 0.158 116.012 115.700 0.256 0.000 2.576 262 S HA 0.137 4.607 4.470 -0.001 0.000 0.272 262 S C -0.014 174.818 174.600 0.387 0.000 1.352 262 S CA -0.570 57.819 58.200 0.315 0.000 1.021 262 S CB -0.214 63.152 63.200 0.277 0.000 0.887 262 S HN 0.317 nan 8.310 nan 0.000 0.542 263 F N 2.540 122.577 119.950 0.145 0.000 2.538 263 F HA 0.337 4.863 4.527 -0.001 0.000 0.371 263 F C -2.136 173.567 175.800 -0.162 0.000 1.087 263 F CA -2.065 55.948 58.000 0.022 0.000 1.250 263 F CB 0.287 39.297 39.000 0.016 0.000 1.110 263 F HN 0.387 nan 8.300 nan 0.000 0.570 264 P HA 0.042 nan 4.420 nan 0.000 0.241 264 P C -1.394 175.435 177.300 -0.784 0.000 1.760 264 P CA 0.329 62.682 63.100 -1.245 0.000 1.081 264 P CB -0.070 30.709 31.700 -1.535 0.000 1.975 265 Q N 1.232 120.828 119.800 -0.339 0.000 2.315 265 Q HA 0.231 4.570 4.340 -0.001 0.000 0.273 265 Q C -0.887 175.072 176.000 -0.069 0.000 1.053 265 Q CA -0.611 55.134 55.803 -0.098 0.000 0.817 265 Q CB 1.329 30.200 28.738 0.221 0.000 1.326 265 Q HN 0.081 nan 8.270 nan 0.000 0.423 266 D N 2.382 122.738 120.400 -0.075 0.000 2.699 266 D HA -0.193 4.447 4.640 -0.001 0.000 0.239 266 D C -0.425 175.801 176.300 -0.122 0.000 1.136 266 D CA 0.972 54.928 54.000 -0.073 0.000 0.668 266 D CB -1.082 39.694 40.800 -0.040 0.000 1.060 266 D HN 0.534 nan 8.370 nan 0.000 0.429 267 I N 0.483 120.963 120.570 -0.150 0.000 2.683 267 I HA 0.028 4.197 4.170 -0.001 0.000 0.286 267 I C -1.510 174.488 176.117 -0.198 0.000 1.175 267 I CA -1.273 59.907 61.300 -0.200 0.000 1.429 267 I CB 0.090 37.874 38.000 -0.360 0.000 1.371 267 I HN -0.228 nan 8.210 nan 0.000 0.569 268 P HA 0.103 nan 4.420 nan 0.000 0.264 268 P C -0.928 176.205 177.300 -0.278 0.000 1.183 268 P CA 0.163 62.890 63.100 -0.622 0.000 0.763 268 P CB 0.399 31.421 31.700 -1.130 0.000 0.807 269 R N 2.502 122.876 120.500 -0.211 0.000 2.437 269 R HA 0.582 4.921 4.340 -0.001 0.000 0.310 269 R C -0.981 175.320 176.300 0.000 0.000 0.955 269 R CA -0.842 55.247 56.100 -0.018 0.000 0.851 269 R CB 1.002 31.295 30.300 -0.011 0.000 1.161 269 R HN 0.313 nan 8.270 nan 0.000 0.446 270 L N 1.870 123.131 121.223 0.063 0.000 2.365 270 L HA 0.384 4.724 4.340 -0.001 0.000 0.273 270 L C 0.309 177.197 176.870 0.030 0.000 1.000 270 L CA -0.375 54.513 54.840 0.079 0.000 0.819 270 L CB 2.119 44.258 42.059 0.133 0.000 1.284 270 L HN 0.692 nan 8.230 nan 0.000 0.418 271 T N -2.060 112.500 114.554 0.011 0.000 2.899 271 T HA 0.093 4.443 4.350 -0.001 0.000 0.295 271 T C 1.321 175.989 174.700 -0.054 0.000 1.033 271 T CA -0.070 62.016 62.100 -0.022 0.000 1.084 271 T CB 0.486 69.352 68.868 -0.002 0.000 0.979 271 T HN 0.682 nan 8.240 nan 0.000 0.532 272 H N 2.073 121.012 119.070 -0.219 0.000 2.353 272 H HA -0.193 4.363 4.556 -0.001 0.000 0.298 272 H C 2.089 177.359 175.328 -0.096 0.000 1.103 272 H CA 2.144 58.047 56.048 -0.242 0.000 1.293 272 H CB -0.473 29.077 29.762 -0.353 0.000 1.372 272 H HN 0.835 nan 8.280 nan 0.000 0.501 273 A N 1.081 123.853 122.820 -0.079 0.000 1.877 273 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 273 A C 2.375 179.894 177.584 -0.109 0.000 1.186 273 A CA 1.603 53.585 52.037 -0.093 0.000 0.620 273 A CB -0.551 18.448 19.000 -0.000 0.000 0.822 273 A HN 0.614 nan 8.150 nan 0.000 0.443 274 E N -0.330 119.832 120.200 -0.063 0.000 2.118 274 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 274 E C 2.270 178.822 176.600 -0.080 0.000 0.992 274 E CA 1.018 57.394 56.400 -0.040 0.000 0.804 274 E CB -0.275 29.433 29.700 0.013 0.000 0.741 274 E HN 0.631 nan 8.360 nan 0.000 0.458 275 A N 1.417 124.169 122.820 -0.113 0.000 1.898 275 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 275 A C 2.030 179.507 177.584 -0.177 0.000 1.181 275 A CA 1.330 53.284 52.037 -0.137 0.000 0.620 275 A CB -0.296 18.638 19.000 -0.110 0.000 0.819 275 A HN 0.036 nan 8.150 nan 0.000 0.442 276 K N -0.586 119.667 120.400 -0.245 0.000 2.103 276 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 276 K C 2.328 178.856 176.600 -0.120 0.000 1.048 276 K CA 1.514 57.675 56.287 -0.210 0.000 0.930 276 K CB -0.139 32.189 32.500 -0.287 0.000 0.716 276 K HN 0.454 nan 8.250 nan 0.000 0.444 277 R N 0.469 120.901 120.500 -0.113 0.000 2.062 277 R HA -0.005 4.335 4.340 -0.001 0.000 0.226 277 R C 2.277 178.518 176.300 -0.097 0.000 1.125 277 R CA 1.084 57.135 56.100 -0.081 0.000 0.966 277 R CB -0.139 30.124 30.300 -0.061 0.000 0.861 277 R HN 0.166 nan 8.270 nan 0.000 0.433 278 I N 1.088 121.568 120.570 -0.150 0.000 2.163 278 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 278 I C 2.229 178.224 176.117 -0.204 0.000 1.085 278 I CA 1.357 62.513 61.300 -0.240 0.000 1.347 278 I CB -0.326 37.386 38.000 -0.479 0.000 1.044 278 I HN 0.230 nan 8.210 nan 0.000 0.408 279 L N 0.623 121.747 121.223 -0.164 0.000 2.043 279 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 279 L C 2.639 179.511 176.870 0.003 0.000 1.075 279 L CA 1.638 56.438 54.840 -0.066 0.000 0.752 279 L CB -0.579 41.479 42.059 -0.003 0.000 0.891 279 L HN 0.275 nan 8.230 nan 0.000 0.432 280 K N 0.417 120.806 120.400 -0.018 0.000 1.980 280 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 280 K C 1.925 178.516 176.600 -0.016 0.000 1.043 280 K CA 1.496 57.778 56.287 -0.009 0.000 0.938 280 K CB -0.029 32.458 32.500 -0.023 0.000 0.724 280 K HN 0.259 nan 8.250 nan 0.000 0.438 281 E N -0.110 120.072 120.200 -0.031 0.000 2.216 281 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 281 E C 1.542 178.129 176.600 -0.021 0.000 0.988 281 E CA 0.927 57.312 56.400 -0.025 0.000 0.834 281 E CB 0.301 29.985 29.700 -0.027 0.000 0.772 281 E HN 0.437 nan 8.360 nan 0.000 0.479 282 E N -0.269 119.910 120.200 -0.035 0.000 2.434 282 E HA 0.113 4.463 4.350 -0.001 0.000 0.207 282 E C 1.465 178.061 176.600 -0.007 0.000 0.929 282 E CA 0.136 56.523 56.400 -0.021 0.000 1.001 282 E CB 0.630 30.310 29.700 -0.033 0.000 1.016 282 E HN 0.151 nan 8.360 nan 0.000 0.502 283 L N -0.430 120.788 121.223 -0.010 0.000 2.858 283 L HA 0.340 4.680 4.340 -0.001 0.000 0.251 283 L C 1.118 178.026 176.870 0.062 0.000 1.149 283 L CA 0.101 54.953 54.840 0.021 0.000 0.955 283 L CB 0.603 42.661 42.059 -0.000 0.000 1.289 283 L HN 0.146 nan 8.230 nan 0.000 0.542 284 G N 0.946 109.773 108.800 0.044 0.000 2.321 284 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.287 284 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.287 284 G C -0.094 174.851 174.900 0.074 0.000 1.018 284 G CA 0.441 45.565 45.100 0.040 0.000 0.855 284 G HN 0.495 nan 8.290 nan 0.000 0.507 285 Y N 0.786 121.067 120.300 -0.033 0.000 2.587 285 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 285 Y C -2.163 173.719 175.900 -0.030 0.000 0.980 285 Y CA -2.797 55.286 58.100 -0.028 0.000 1.272 285 Y CB 1.633 40.076 38.460 -0.028 0.000 1.094 285 Y HN 0.050 nan 8.280 nan 0.000 0.503 286 P HA -0.015 nan 4.420 nan 0.000 0.262 286 P C -0.915 176.270 177.300 -0.192 0.000 1.199 286 P CA 0.334 63.324 63.100 -0.184 0.000 0.763 286 P CB 0.977 32.559 31.700 -0.196 0.000 0.790 287 V N 3.760 123.667 119.914 -0.011 0.000 2.715 287 V HA 0.808 4.927 4.120 -0.001 0.000 0.310 287 V C 0.515 176.640 176.094 0.052 0.000 1.054 287 V CA -0.259 62.087 62.300 0.077 0.000 0.928 287 V CB 1.833 33.746 31.823 0.150 0.000 1.007 287 V HN 0.658 nan 8.190 nan 0.000 0.437 288 G N 2.717 111.567 108.800 0.083 0.000 2.582 288 G HA2 0.222 4.182 3.960 -0.001 0.000 0.232 288 G HA3 0.222 4.182 3.960 -0.001 0.000 0.232 288 G C 0.269 175.254 174.900 0.142 0.000 1.458 288 G CA 0.381 45.530 45.100 0.082 0.000 1.062 288 G HN 0.740 nan 8.290 nan 0.000 0.566 289 Q N -1.306 118.574 119.800 0.132 0.000 2.311 289 Q HA 0.095 4.435 4.340 -0.001 0.000 0.203 289 Q C -0.226 175.894 176.000 0.199 0.000 0.954 289 Q CA 0.762 56.665 55.803 0.167 0.000 0.885 289 Q CB 0.107 28.891 28.738 0.077 0.000 0.963 289 Q HN 0.477 nan 8.270 nan 0.000 0.471 290 D N -1.068 119.439 120.400 0.179 0.000 2.646 290 D HA 0.264 4.903 4.640 -0.001 0.000 0.245 290 D C -1.129 175.298 176.300 0.210 0.000 1.099 290 D CA -0.516 53.588 54.000 0.174 0.000 0.849 290 D CB 1.131 41.964 40.800 0.056 0.000 1.448 290 D HN 0.086 nan 8.370 nan 0.000 0.489 291 L N 2.535 123.915 121.223 0.263 0.000 2.410 291 L HA 0.265 4.604 4.340 -0.001 0.000 0.273 291 L C 0.863 177.810 176.870 0.129 0.000 1.152 291 L CA -0.435 54.531 54.840 0.209 0.000 0.855 291 L CB 0.740 42.943 42.059 0.241 0.000 1.129 291 L HN 0.437 nan 8.230 nan 0.000 0.463 292 S N 0.931 116.702 115.700 0.118 0.000 2.632 292 S HA 0.094 4.563 4.470 -0.001 0.000 0.271 292 S C 0.925 175.547 174.600 0.038 0.000 1.260 292 S CA -0.697 57.553 58.200 0.082 0.000 1.010 292 S CB 1.682 64.954 63.200 0.120 0.000 0.965 292 S HN 0.779 nan 8.310 nan 0.000 0.534 293 E N 0.619 120.829 120.200 0.016 0.000 2.147 293 E HA -0.329 4.021 4.350 -0.001 0.000 0.199 293 E C 1.638 178.214 176.600 -0.041 0.000 1.005 293 E CA 1.925 58.317 56.400 -0.014 0.000 0.810 293 E CB -0.228 29.460 29.700 -0.021 0.000 0.736 293 E HN 0.836 nan 8.360 nan 0.000 0.460 294 E N 0.374 120.553 120.200 -0.034 0.000 2.072 294 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 294 E C 1.782 178.227 176.600 -0.259 0.000 0.985 294 E CA 1.553 57.894 56.400 -0.099 0.000 0.801 294 E CB -0.362 29.333 29.700 -0.009 0.000 0.750 294 E HN 0.371 nan 8.360 nan 0.000 0.452 295 A N 0.747 123.424 122.820 -0.238 0.000 1.877 295 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 295 A C 2.057 179.542 177.584 -0.166 0.000 1.186 295 A CA 1.740 53.590 52.037 -0.311 0.000 0.620 295 A CB -0.656 18.305 19.000 -0.064 0.000 0.822 295 A HN 0.381 nan 8.150 nan 0.000 0.443 296 E N -0.772 119.387 120.200 -0.069 0.000 2.153 296 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 296 E C 2.237 178.804 176.600 -0.056 0.000 0.988 296 E CA 1.044 57.429 56.400 -0.024 0.000 0.811 296 E CB -0.178 29.529 29.700 0.012 0.000 0.746 296 E HN 0.582 nan 8.360 nan 0.000 0.466 297 R N 0.456 120.900 120.500 -0.093 0.000 2.081 297 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 297 R C 1.960 178.202 176.300 -0.098 0.000 1.131 297 R CA 1.004 57.043 56.100 -0.102 0.000 0.960 297 R CB -0.005 30.228 30.300 -0.112 0.000 0.856 297 R HN 0.092 nan 8.270 nan 0.000 0.436 298 L N 0.601 121.743 121.223 -0.135 0.000 2.044 298 L HA -0.084 4.255 4.340 -0.001 0.000 0.205 298 L C 2.225 179.080 176.870 -0.025 0.000 1.075 298 L CA 1.406 56.178 54.840 -0.113 0.000 0.747 298 L CB -0.731 41.196 42.059 -0.219 0.000 0.903 298 L HN 0.221 nan 8.230 nan 0.000 0.435 299 L N -0.967 120.240 121.223 -0.027 0.000 2.127 299 L HA -0.194 4.146 4.340 -0.001 0.000 0.211 299 L C 2.439 179.394 176.870 0.142 0.000 1.089 299 L CA 1.260 56.139 54.840 0.065 0.000 0.757 299 L CB -1.105 40.982 42.059 0.047 0.000 0.899 299 L HN 0.430 nan 8.230 nan 0.000 0.434 300 G N -0.227 108.605 108.800 0.053 0.000 2.511 300 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 300 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 300 G C 1.345 176.264 174.900 0.032 0.000 1.218 300 G CA 0.675 45.789 45.100 0.023 0.000 0.788 300 G HN 0.412 nan 8.290 nan 0.000 0.560 301 E N -0.560 119.645 120.200 0.008 0.000 2.130 301 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 301 E C 2.067 178.691 176.600 0.040 0.000 0.998 301 E CA 1.188 57.589 56.400 0.001 0.000 0.806 301 E CB -0.306 29.386 29.700 -0.014 0.000 0.738 301 E HN 0.641 nan 8.360 nan 0.000 0.459 302 Y N 1.257 121.539 120.300 -0.030 0.000 2.114 302 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 302 Y C 2.368 178.264 175.900 -0.007 0.000 1.143 302 Y CA 1.677 59.758 58.100 -0.032 0.000 1.135 302 Y CB -0.283 38.165 38.460 -0.020 0.000 0.980 302 Y HN -0.003 nan 8.280 nan 0.000 0.499 303 A N 0.176 123.069 122.820 0.121 0.000 1.933 303 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 303 A C 2.108 179.749 177.584 0.095 0.000 1.175 303 A CA 1.928 54.092 52.037 0.211 0.000 0.628 303 A CB -0.709 18.510 19.000 0.366 0.000 0.814 303 A HN 0.448 nan 8.150 nan 0.000 0.444 304 K N 0.070 120.483 120.400 0.022 0.000 2.209 304 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 304 K C 1.841 178.408 176.600 -0.056 0.000 1.048 304 K CA 1.841 58.125 56.287 -0.004 0.000 0.940 304 K CB -0.090 32.390 32.500 -0.034 0.000 0.729 304 K HN 0.502 nan 8.250 nan 0.000 0.451 305 E N 0.015 120.127 120.200 -0.148 0.000 2.102 305 E HA -0.022 4.328 4.350 -0.001 0.000 0.190 305 E C 1.977 178.395 176.600 -0.305 0.000 0.971 305 E CA 1.017 57.299 56.400 -0.197 0.000 0.821 305 E CB -0.142 29.437 29.700 -0.202 0.000 0.777 305 E HN 0.273 nan 8.360 nan 0.000 0.460 306 R N -1.075 119.096 120.500 -0.548 0.000 2.119 306 R HA -0.021 4.319 4.340 -0.001 0.000 0.222 306 R C 0.861 176.737 176.300 -0.707 0.000 1.088 306 R CA 1.350 56.957 56.100 -0.822 0.000 0.984 306 R CB -0.020 29.383 30.300 -1.494 0.000 0.884 306 R HN 0.299 nan 8.270 nan 0.000 0.447 307 W N -0.979 120.246 121.300 -0.125 0.000 2.555 307 W HA 0.354 5.014 4.660 -0.001 0.000 0.324 307 W C 0.594 177.097 176.519 -0.026 0.000 0.973 307 W CA 0.328 57.641 57.345 -0.054 0.000 1.481 307 W CB 0.438 29.881 29.460 -0.027 0.000 1.064 307 W HN 0.344 nan 8.180 nan 0.000 0.543 308 G N 2.132 111.013 108.800 0.134 0.000 2.249 308 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.273 308 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.273 308 G C 0.053 175.036 174.900 0.138 0.000 1.036 308 G CA 0.883 46.041 45.100 0.097 0.000 0.824 308 G HN 0.164 nan 8.290 nan 0.000 0.504 309 S N -0.710 115.099 115.700 0.181 0.000 2.437 309 S HA 0.536 5.005 4.470 -0.001 0.000 0.305 309 S C 0.762 175.422 174.600 0.101 0.000 1.109 309 S CA -0.403 57.910 58.200 0.188 0.000 1.099 309 S CB 1.126 64.450 63.200 0.207 0.000 1.004 309 S HN 0.139 nan 8.310 nan 0.000 0.475 310 D N 3.545 123.958 120.400 0.022 0.000 2.336 310 D HA 0.132 4.771 4.640 -0.001 0.000 0.229 310 D C -0.799 175.251 176.300 -0.418 0.000 1.061 310 D CA 0.483 54.333 54.000 -0.250 0.000 0.875 310 D CB 0.162 40.759 40.800 -0.340 0.000 0.904 310 D HN 0.543 nan 8.370 nan 0.000 0.525 311 W N 0.431 121.748 121.300 0.029 0.000 2.819 311 W HA 0.542 5.202 4.660 -0.001 0.000 0.337 311 W C -0.625 175.816 176.519 -0.131 0.000 1.077 311 W CA -1.020 56.281 57.345 -0.073 0.000 1.226 311 W CB 1.339 30.657 29.460 -0.238 0.000 1.419 311 W HN -0.339 nan 8.180 nan 0.000 0.502 312 L N 2.930 124.180 121.223 0.046 0.000 2.505 312 L HA 0.619 4.958 4.340 -0.001 0.000 0.266 312 L C -1.990 174.885 176.870 0.008 0.000 0.954 312 L CA -0.969 53.880 54.840 0.015 0.000 0.852 312 L CB 1.003 43.128 42.059 0.111 0.000 1.282 312 L HN 0.254 nan 8.230 nan 0.000 0.403 313 F N 4.725 124.702 119.950 0.045 0.000 2.404 313 F HA 0.592 5.119 4.527 -0.001 0.000 0.354 313 F C 0.003 175.840 175.800 0.062 0.000 1.122 313 F CA -0.770 57.262 58.000 0.054 0.000 1.080 313 F CB 1.870 40.846 39.000 -0.040 0.000 1.131 313 F HN 0.147 nan 8.300 nan 0.000 0.471 314 V N 3.874 124.005 119.914 0.363 0.000 2.328 314 V HA 0.403 4.523 4.120 -0.001 0.000 0.278 314 V C 0.096 176.243 176.094 0.088 0.000 1.021 314 V CA -0.641 61.758 62.300 0.164 0.000 0.838 314 V CB 1.094 33.007 31.823 0.151 0.000 0.999 314 V HN 0.842 nan 8.190 nan 0.000 0.447 315 T N 1.824 116.375 114.554 -0.005 0.000 2.948 315 T HA 0.672 5.022 4.350 -0.001 0.000 0.285 315 T C 0.151 174.792 174.700 -0.098 0.000 1.019 315 T CA -0.785 61.319 62.100 0.007 0.000 1.013 315 T CB 1.335 70.207 68.868 0.006 0.000 1.117 315 T HN 0.454 nan 8.240 nan 0.000 0.533 316 R N 0.065 120.566 120.500 0.001 0.000 3.144 316 R HA -0.134 4.206 4.340 -0.001 0.000 0.255 316 R C -1.225 175.048 176.300 -0.046 0.000 0.949 316 R CA 0.131 56.235 56.100 0.008 0.000 0.649 316 R CB -2.941 27.365 30.300 0.010 0.000 1.229 316 R HN 0.827 nan 8.270 nan 0.000 0.440 317 Y N 0.919 121.223 120.300 0.007 0.000 2.326 317 Y HA 0.218 4.768 4.550 -0.001 0.000 0.333 317 Y C -1.206 174.617 175.900 -0.128 0.000 1.240 317 Y CA -1.830 56.194 58.100 -0.126 0.000 1.365 317 Y CB 0.462 38.835 38.460 -0.145 0.000 1.289 317 Y HN 0.133 nan 8.280 nan 0.000 0.548 318 P HA 0.095 nan 4.420 nan 0.000 0.268 318 P C 0.041 177.326 177.300 -0.025 0.000 1.205 318 P CA 0.038 63.120 63.100 -0.030 0.000 0.771 318 P CB 0.697 32.359 31.700 -0.063 0.000 0.858 319 R N 1.498 121.982 120.500 -0.025 0.000 2.117 319 R HA -0.152 4.188 4.340 -0.001 0.000 0.243 319 R C 2.122 178.386 176.300 -0.060 0.000 1.143 319 R CA 2.165 58.238 56.100 -0.046 0.000 0.968 319 R CB -0.956 29.317 30.300 -0.045 0.000 0.863 319 R HN 0.610 nan 8.270 nan 0.000 0.444 320 S N 0.835 116.506 115.700 -0.048 0.000 2.400 320 S HA -0.107 4.363 4.470 -0.001 0.000 0.232 320 S C 1.991 176.553 174.600 -0.063 0.000 1.025 320 S CA 1.365 59.536 58.200 -0.047 0.000 0.993 320 S CB -0.492 62.690 63.200 -0.030 0.000 0.808 320 S HN 0.319 nan 8.310 nan 0.000 0.478 321 V N -2.260 117.606 119.914 -0.079 0.000 3.514 321 V HA 0.516 4.636 4.120 -0.001 0.000 0.301 321 V C 0.225 176.225 176.094 -0.157 0.000 1.346 321 V CA -0.590 61.645 62.300 -0.107 0.000 1.156 321 V CB -0.748 31.006 31.823 -0.115 0.000 1.029 321 V HN 0.138 nan 8.190 nan 0.000 0.428 322 R N 0.723 121.133 120.500 -0.151 0.000 2.807 322 R HA 0.644 4.983 4.340 -0.001 0.000 0.276 322 R C -2.956 173.195 176.300 -0.248 0.000 0.979 322 R CA -2.556 53.421 56.100 -0.204 0.000 0.928 322 R CB 1.336 31.528 30.300 -0.179 0.000 1.191 322 R HN 0.084 nan 8.270 nan 0.000 0.471 323 P HA -0.017 nan 4.420 nan 0.000 0.270 323 P C 0.728 177.696 177.300 -0.554 0.000 1.221 323 P CA 0.113 62.866 63.100 -0.578 0.000 0.788 323 P CB 0.205 31.140 31.700 -1.275 0.000 0.904 324 F N -0.058 119.589 119.950 -0.505 0.000 2.407 324 F HA -0.080 4.446 4.527 -0.000 0.000 0.299 324 F C 1.663 177.285 175.800 -0.297 0.000 1.097 324 F CA 0.462 58.251 58.000 -0.352 0.000 1.422 324 F CB -1.463 37.337 39.000 -0.332 0.000 1.067 324 F HN 0.279 nan 8.300 nan 0.000 0.539 325 Y N 0.620 120.255 120.300 -1.110 0.000 2.529 325 Y HA 0.365 4.915 4.550 -0.000 0.000 0.290 325 Y C 0.299 176.000 175.900 -0.331 0.000 1.177 325 Y CA -1.095 56.532 58.100 -0.789 0.000 1.305 325 Y CB -2.001 35.951 38.460 -0.847 0.000 1.047 325 Y HN -0.126 nan 8.280 nan 0.000 0.522 326 T N 1.935 116.293 114.554 -0.327 0.000 2.870 326 T HA -0.017 4.333 4.350 -0.001 0.000 0.300 326 T C -0.763 173.923 174.700 -0.024 0.000 0.989 326 T CA -0.299 61.738 62.100 -0.105 0.000 1.139 326 T CB 0.025 68.787 68.868 -0.175 0.000 0.920 326 T HN 0.339 nan 8.240 nan 0.000 0.537 327 Y N 6.807 127.082 120.300 -0.041 0.000 2.729 327 Y HA 0.166 4.716 4.550 -0.000 0.000 0.331 327 Y C -1.935 173.946 175.900 -0.032 0.000 1.208 327 Y CA -1.579 56.499 58.100 -0.037 0.000 1.521 327 Y CB 0.451 38.907 38.460 -0.006 0.000 1.233 327 Y HN 0.419 nan 8.280 nan 0.000 0.539 328 P HA 0.204 nan 4.420 nan 0.000 0.284 328 P C -1.011 176.276 177.300 -0.022 0.000 1.258 328 P CA -0.392 62.645 63.100 -0.105 0.000 0.824 328 P CB 1.629 33.222 31.700 -0.178 0.000 1.038 329 E N 0.900 121.118 120.200 0.029 0.000 2.243 329 E HA 0.168 4.517 4.350 -0.001 0.000 0.260 329 E C 1.034 177.642 176.600 0.015 0.000 0.985 329 E CA -0.640 55.793 56.400 0.055 0.000 0.858 329 E CB 1.064 30.808 29.700 0.073 0.000 1.210 329 E HN 0.382 nan 8.360 nan 0.000 0.411 330 E N 0.635 120.849 120.200 0.023 0.000 2.158 330 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 330 E C 0.605 177.210 176.600 0.009 0.000 0.982 330 E CA 0.821 57.226 56.400 0.008 0.000 0.823 330 E CB -0.059 29.650 29.700 0.015 0.000 0.766 330 E HN 0.426 nan 8.360 nan 0.000 0.468 331 D N -0.526 119.885 120.400 0.018 0.000 2.323 331 D HA 0.129 4.769 4.640 -0.001 0.000 0.239 331 D C 1.169 177.479 176.300 0.016 0.000 1.129 331 D CA 0.586 54.596 54.000 0.018 0.000 0.865 331 D CB -0.095 40.719 40.800 0.023 0.000 0.913 331 D HN 0.169 nan 8.370 nan 0.000 0.517 332 G N -0.382 108.424 108.800 0.010 0.000 2.176 332 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.253 332 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.253 332 G C 0.637 175.543 174.900 0.010 0.000 0.979 332 G CA 0.692 45.795 45.100 0.005 0.000 0.641 332 G HN 0.768 nan 8.290 nan 0.000 0.530 333 T N -1.680 112.887 114.554 0.022 0.000 2.902 333 T HA 0.795 5.144 4.350 -0.001 0.000 0.287 333 T C 0.279 175.003 174.700 0.040 0.000 1.048 333 T CA 0.654 62.773 62.100 0.032 0.000 0.941 333 T CB 1.890 70.783 68.868 0.042 0.000 1.432 333 T HN 1.385 nan 8.240 nan 0.000 0.586 334 T N -1.836 112.756 114.554 0.063 0.000 2.900 334 T HA 0.517 4.866 4.350 -0.001 0.000 0.303 334 T C -0.475 174.298 174.700 0.123 0.000 1.142 334 T CA -1.152 60.999 62.100 0.085 0.000 1.007 334 T CB 1.350 70.251 68.868 0.054 0.000 1.156 334 T HN 0.601 nan 8.240 nan 0.000 0.490 335 R N 2.107 122.706 120.500 0.165 0.000 3.247 335 R HA 0.394 4.734 4.340 -0.001 0.000 0.212 335 R C 0.320 176.722 176.300 0.169 0.000 1.604 335 R CA -0.226 55.965 56.100 0.152 0.000 1.279 335 R CB -0.500 29.872 30.300 0.121 0.000 1.277 335 R HN 0.827 nan 8.270 nan 0.000 0.669 336 S N 0.902 116.716 115.700 0.189 0.000 2.740 336 S HA 0.838 5.308 4.470 -0.001 0.000 0.300 336 S C -0.605 174.195 174.600 0.332 0.000 1.147 336 S CA -0.955 57.354 58.200 0.181 0.000 0.871 336 S CB 1.797 65.075 63.200 0.130 0.000 1.173 336 S HN 0.375 nan 8.310 nan 0.000 0.510 337 F N -1.760 118.291 119.950 0.168 0.000 2.725 337 F HA 0.796 5.322 4.527 -0.001 0.000 0.309 337 F C -2.200 173.755 175.800 0.258 0.000 1.132 337 F CA -0.867 57.232 58.000 0.165 0.000 0.957 337 F CB 0.665 39.597 39.000 -0.114 0.000 1.286 337 F HN 0.485 nan 8.300 nan 0.000 0.440 338 D N 1.782 122.508 120.400 0.543 0.000 2.575 338 D HA 0.560 5.200 4.640 -0.001 0.000 0.236 338 D C -1.683 174.963 176.300 0.577 0.000 1.075 338 D CA -0.309 53.950 54.000 0.431 0.000 0.860 338 D CB 2.686 43.712 40.800 0.377 0.000 1.475 338 D HN 0.729 nan 8.370 nan 0.000 0.474 339 L N 2.283 123.787 121.223 0.468 0.000 2.280 339 L HA 0.454 4.794 4.340 -0.001 0.000 0.287 339 L C -1.436 175.562 176.870 0.214 0.000 1.023 339 L CA -0.349 54.703 54.840 0.353 0.000 0.819 339 L CB 0.757 42.999 42.059 0.306 0.000 1.212 339 L HN 0.326 nan 8.230 nan 0.000 0.420 340 L N 6.170 127.489 121.223 0.160 0.000 2.272 340 L HA 0.312 4.652 4.340 -0.001 0.000 0.284 340 L C -0.826 176.098 176.870 0.090 0.000 1.045 340 L CA -0.389 54.517 54.840 0.110 0.000 0.842 340 L CB 0.650 42.762 42.059 0.089 0.000 1.224 340 L HN 0.532 nan 8.230 nan 0.000 0.430 341 F N 4.925 124.795 119.950 -0.133 0.000 2.350 341 F HA 0.369 4.896 4.527 -0.001 0.000 0.365 341 F C 0.971 176.552 175.800 -0.365 0.000 1.122 341 F CA -1.048 56.719 58.000 -0.389 0.000 1.139 341 F CB 0.032 38.753 39.000 -0.465 0.000 1.220 341 F HN 0.491 nan 8.300 nan 0.000 0.499 342 R N 4.271 124.372 120.500 -0.666 0.000 3.336 342 R HA -0.192 4.148 4.340 -0.001 0.000 0.260 342 R C 1.077 177.152 176.300 -0.375 0.000 1.032 342 R CA 0.704 56.417 56.100 -0.645 0.000 0.693 342 R CB -1.830 27.847 30.300 -1.038 0.000 1.134 342 R HN 1.336 nan 8.270 nan 0.000 0.433 343 G N -1.037 107.630 108.800 -0.220 0.000 2.234 343 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 343 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 343 G C -0.099 174.735 174.900 -0.111 0.000 0.987 343 G CA 0.283 45.301 45.100 -0.136 0.000 0.625 343 G HN 0.300 nan 8.290 nan 0.000 0.532 344 L N 1.400 122.538 121.223 -0.140 0.000 2.307 344 L HA 0.687 5.026 4.340 -0.001 0.000 0.284 344 L C 0.438 177.296 176.870 -0.019 0.000 1.023 344 L CA -1.113 53.674 54.840 -0.089 0.000 0.810 344 L CB 1.530 43.515 42.059 -0.123 0.000 1.231 344 L HN 0.288 nan 8.230 nan 0.000 0.423 345 E N 5.072 125.278 120.200 0.010 0.000 2.265 345 E HA 0.088 4.437 4.350 -0.001 0.000 0.272 345 E C 0.485 177.119 176.600 0.057 0.000 1.067 345 E CA 0.098 56.532 56.400 0.057 0.000 0.900 345 E CB 0.484 30.214 29.700 0.051 0.000 1.017 345 E HN 0.759 nan 8.360 nan 0.000 0.431 346 I N 0.935 121.572 120.570 0.112 0.000 4.181 346 I HA 0.274 4.444 4.170 -0.001 0.000 0.331 346 I C -0.281 175.921 176.117 0.141 0.000 1.312 346 I CA -0.401 60.970 61.300 0.118 0.000 1.146 346 I CB 1.002 39.105 38.000 0.172 0.000 1.074 346 I HN 0.161 nan 8.210 nan 0.000 0.402 347 T N 0.535 115.190 114.554 0.169 0.000 2.993 347 T HA 0.445 4.794 4.350 -0.001 0.000 0.312 347 T C -0.878 173.924 174.700 0.170 0.000 1.115 347 T CA -0.476 61.748 62.100 0.207 0.000 1.027 347 T CB 2.286 71.313 68.868 0.265 0.000 1.116 347 T HN 0.136 nan 8.240 nan 0.000 0.464 348 S N 1.227 116.992 115.700 0.109 0.000 2.547 348 S HA 0.921 5.391 4.470 -0.001 0.000 0.281 348 S C -0.270 174.257 174.600 -0.121 0.000 1.118 348 S CA -0.020 58.155 58.200 -0.042 0.000 0.947 348 S CB 1.257 64.432 63.200 -0.041 0.000 1.053 348 S HN 1.252 nan 8.310 nan 0.000 0.482 349 G N 1.384 109.880 108.800 -0.506 0.000 2.489 349 G HA2 0.759 4.719 3.960 -0.001 0.000 0.305 349 G HA3 0.759 4.719 3.960 -0.001 0.000 0.305 349 G C -0.325 174.145 174.900 -0.716 0.000 1.311 349 G CA -0.004 44.828 45.100 -0.446 0.000 0.813 349 G HN 1.545 nan 8.290 nan 0.000 0.480 350 G N -1.612 107.060 108.800 -0.214 0.000 2.320 350 G HA2 0.521 4.480 3.960 -0.001 0.000 0.297 350 G HA3 0.521 4.480 3.960 -0.001 0.000 0.297 350 G C -1.299 173.706 174.900 0.176 0.000 1.344 350 G CA -0.071 45.058 45.100 0.048 0.000 0.851 350 G HN 0.754 nan 8.290 nan 0.000 0.567 351 Q N 0.127 120.025 119.800 0.163 0.000 2.293 351 Q HA 0.522 4.862 4.340 -0.001 0.000 0.251 351 Q C 0.133 176.217 176.000 0.140 0.000 0.930 351 Q CA -0.595 55.269 55.803 0.103 0.000 0.893 351 Q CB 0.625 29.343 28.738 -0.033 0.000 1.215 351 Q HN 0.469 nan 8.270 nan 0.000 0.425 352 R N 2.969 123.509 120.500 0.068 0.000 2.607 352 R HA 0.462 4.802 4.340 -0.001 0.000 0.261 352 R C -0.059 176.309 176.300 0.115 0.000 1.051 352 R CA -0.709 55.451 56.100 0.101 0.000 1.110 352 R CB 0.171 30.544 30.300 0.120 0.000 1.158 352 R HN 0.667 nan 8.270 nan 0.000 0.543 353 I N 1.822 122.441 120.570 0.081 0.000 2.474 353 I HA 0.059 4.228 4.170 -0.001 0.000 0.287 353 I C 1.247 177.390 176.117 0.042 0.000 1.048 353 I CA -0.031 61.268 61.300 -0.001 0.000 1.383 353 I CB 0.579 38.470 38.000 -0.181 0.000 1.412 353 I HN 0.798 nan 8.210 nan 0.000 0.531 354 H N 3.093 122.218 119.070 0.091 0.000 3.241 354 H HA 0.331 4.887 4.556 -0.000 0.000 0.260 354 H C 0.005 175.501 175.328 0.280 0.000 1.084 354 H CA -0.580 55.640 56.048 0.288 0.000 1.203 354 H CB 0.308 30.195 29.762 0.209 0.000 1.524 354 H HN 0.260 nan 8.280 nan 0.000 0.521 355 R N 1.089 121.473 120.500 -0.195 0.000 2.265 355 R HA 0.050 4.389 4.340 -0.001 0.000 0.314 355 R C 0.042 176.346 176.300 0.006 0.000 1.053 355 R CA -0.472 55.596 56.100 -0.053 0.000 0.931 355 R CB 0.420 30.619 30.300 -0.169 0.000 1.024 355 R HN 0.296 nan 8.270 nan 0.000 0.457 356 Y N 3.308 123.607 120.300 -0.002 0.000 2.081 356 Y HA -0.312 4.237 4.550 -0.001 0.000 0.280 356 Y C 1.721 177.583 175.900 -0.063 0.000 1.163 356 Y CA 2.061 60.148 58.100 -0.022 0.000 1.135 356 Y CB 0.268 38.724 38.460 -0.006 0.000 0.970 356 Y HN 0.526 nan 8.280 nan 0.000 0.498 357 E N 0.500 120.682 120.200 -0.031 0.000 2.058 357 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 357 E C 2.009 178.498 176.600 -0.186 0.000 0.997 357 E CA 1.808 58.133 56.400 -0.125 0.000 0.801 357 E CB -0.419 29.276 29.700 -0.009 0.000 0.746 357 E HN 0.712 nan 8.360 nan 0.000 0.450 358 E N 0.307 120.405 120.200 -0.170 0.000 2.265 358 E HA -0.152 4.198 4.350 -0.001 0.000 0.196 358 E C 2.043 178.520 176.600 -0.206 0.000 0.996 358 E CA 0.340 56.624 56.400 -0.194 0.000 0.832 358 E CB -0.055 29.502 29.700 -0.238 0.000 0.756 358 E HN 0.084 nan 8.360 nan 0.000 0.491 359 L N 0.026 121.103 121.223 -0.243 0.000 2.044 359 L HA -0.171 4.169 4.340 -0.001 0.000 0.205 359 L C 2.081 178.851 176.870 -0.166 0.000 1.075 359 L CA 1.098 55.821 54.840 -0.195 0.000 0.747 359 L CB -0.347 41.548 42.059 -0.272 0.000 0.903 359 L HN 0.105 nan 8.230 nan 0.000 0.435 360 L N -0.627 120.438 121.223 -0.264 0.000 2.012 360 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 360 L C 2.558 179.344 176.870 -0.140 0.000 1.073 360 L CA 1.618 56.333 54.840 -0.208 0.000 0.748 360 L CB -0.854 41.061 42.059 -0.241 0.000 0.891 360 L HN 0.268 nan 8.230 nan 0.000 0.431 361 E N -0.797 119.321 120.200 -0.137 0.000 2.086 361 E HA -0.279 4.070 4.350 -0.001 0.000 0.200 361 E C 2.468 179.011 176.600 -0.095 0.000 1.012 361 E CA 1.864 58.200 56.400 -0.107 0.000 0.812 361 E CB -0.310 29.322 29.700 -0.114 0.000 0.743 361 E HN 0.327 nan 8.360 nan 0.000 0.453 362 S N -1.268 114.375 115.700 -0.096 0.000 2.406 362 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 362 S C 1.821 176.388 174.600 -0.055 0.000 1.020 362 S CA 0.636 58.798 58.200 -0.063 0.000 0.965 362 S CB -0.172 63.005 63.200 -0.038 0.000 0.798 362 S HN 0.304 nan 8.310 nan 0.000 0.488 363 L N 0.759 121.921 121.223 -0.101 0.000 2.056 363 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 363 L C 2.576 179.380 176.870 -0.111 0.000 1.078 363 L CA 1.296 56.023 54.840 -0.187 0.000 0.749 363 L CB -0.373 41.533 42.059 -0.256 0.000 0.901 363 L HN 0.266 nan 8.230 nan 0.000 0.433 364 K N 0.102 120.452 120.400 -0.083 0.000 2.026 364 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 364 K C 2.177 178.746 176.600 -0.052 0.000 1.048 364 K CA 1.389 57.641 56.287 -0.058 0.000 0.929 364 K CB -0.344 32.125 32.500 -0.052 0.000 0.713 364 K HN 0.241 nan 8.250 nan 0.000 0.439 365 A N 1.583 124.371 122.820 -0.055 0.000 2.024 365 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 365 A C 1.886 179.444 177.584 -0.044 0.000 1.164 365 A CA 1.482 53.490 52.037 -0.047 0.000 0.643 365 A CB -0.251 18.719 19.000 -0.051 0.000 0.806 365 A HN 0.203 nan 8.150 nan 0.000 0.451 366 K N -0.726 119.644 120.400 -0.051 0.000 2.397 366 K HA 0.286 4.605 4.320 -0.001 0.000 0.202 366 K C 0.566 177.139 176.600 -0.045 0.000 1.022 366 K CA 0.501 56.760 56.287 -0.047 0.000 1.141 366 K CB -0.396 32.076 32.500 -0.048 0.000 0.857 366 K HN 0.569 nan 8.250 nan 0.000 0.514 367 G N 2.670 111.445 108.800 -0.043 0.000 2.363 367 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.286 367 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.286 367 G C -0.422 174.460 174.900 -0.031 0.000 0.975 367 G CA 0.628 45.708 45.100 -0.034 0.000 1.309 367 G HN 0.297 nan 8.290 nan 0.000 0.491 368 M N 0.027 119.606 119.600 -0.034 0.000 2.484 368 M HA 0.321 4.801 4.480 -0.001 0.000 0.289 368 M C -0.811 175.501 176.300 0.020 0.000 1.206 368 M CA -1.018 54.281 55.300 -0.002 0.000 0.892 368 M CB 2.097 34.691 32.600 -0.010 0.000 1.712 368 M HN 0.146 nan 8.290 nan 0.000 0.462 369 D N 2.876 123.290 120.400 0.023 0.000 2.344 369 D HA 0.223 4.863 4.640 -0.001 0.000 0.253 369 D C -1.883 174.456 176.300 0.065 0.000 1.255 369 D CA -1.541 52.458 54.000 -0.002 0.000 0.894 369 D CB 1.166 41.925 40.800 -0.067 0.000 1.067 369 D HN 0.167 nan 8.370 nan 0.000 0.492 370 P HA -0.143 nan 4.420 nan 0.000 0.214 370 P C 0.634 178.029 177.300 0.158 0.000 1.163 370 P CA 1.110 64.286 63.100 0.128 0.000 0.883 370 P CB -0.045 31.681 31.700 0.043 0.000 0.788 371 E N -0.480 119.779 120.200 0.098 0.000 2.505 371 E HA 0.084 4.433 4.350 -0.001 0.000 0.197 371 E C 1.328 177.958 176.600 0.050 0.000 1.111 371 E CA 0.443 56.916 56.400 0.121 0.000 0.887 371 E CB -0.518 29.231 29.700 0.083 0.000 0.913 371 E HN 0.135 nan 8.360 nan 0.000 0.517 372 A N 0.593 123.377 122.820 -0.060 0.000 2.095 372 A HA 0.187 4.507 4.320 -0.001 0.000 0.212 372 A C 0.984 178.362 177.584 -0.344 0.000 1.162 372 A CA -0.083 51.798 52.037 -0.260 0.000 0.753 372 A CB -0.221 18.502 19.000 -0.462 0.000 0.840 372 A HN 0.297 nan 8.150 nan 0.000 0.468 373 F N -0.896 119.089 119.950 0.057 0.000 2.730 373 F HA 0.191 4.718 4.527 -0.001 0.000 0.295 373 F C 1.681 177.615 175.800 0.223 0.000 1.143 373 F CA -0.268 57.803 58.000 0.117 0.000 1.367 373 F CB -0.145 38.877 39.000 0.038 0.000 0.970 373 F HN 0.380 nan 8.300 nan 0.000 0.514 374 H N 0.648 119.852 119.070 0.224 0.000 2.352 374 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 374 H C 2.261 177.733 175.328 0.240 0.000 1.097 374 H CA 1.938 58.115 56.048 0.215 0.000 1.311 374 H CB -0.163 29.678 29.762 0.132 0.000 1.377 374 H HN 0.441 nan 8.280 nan 0.000 0.504 375 G N -0.722 108.279 108.800 0.335 0.000 2.422 375 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 375 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 375 G C 1.697 176.762 174.900 0.275 0.000 1.146 375 G CA 0.815 46.078 45.100 0.272 0.000 0.769 375 G HN 0.557 nan 8.290 nan 0.000 0.547 376 Y N 0.874 121.322 120.300 0.246 0.000 2.286 376 Y HA 0.177 4.727 4.550 -0.001 0.000 0.293 376 Y C 2.400 178.523 175.900 0.371 0.000 1.124 376 Y CA 0.876 59.152 58.100 0.293 0.000 1.178 376 Y CB -0.030 38.649 38.460 0.366 0.000 1.010 376 Y HN 0.090 nan 8.280 nan 0.000 0.536 377 L N -0.164 121.253 121.223 0.324 0.000 2.217 377 L HA -0.113 4.227 4.340 -0.001 0.000 0.211 377 L C 2.351 179.402 176.870 0.301 0.000 1.107 377 L CA 0.668 55.709 54.840 0.335 0.000 0.783 377 L CB -0.502 41.770 42.059 0.355 0.000 0.919 377 L HN 0.165 nan 8.230 nan 0.000 0.442 378 E N 0.223 120.484 120.200 0.103 0.000 2.086 378 E HA -0.300 4.050 4.350 -0.001 0.000 0.205 378 E C 2.255 178.879 176.600 0.040 0.000 1.027 378 E CA 1.659 58.069 56.400 0.017 0.000 0.830 378 E CB -0.653 29.078 29.700 0.051 0.000 0.751 378 E HN 0.291 nan 8.360 nan 0.000 0.456 379 V N 0.330 120.248 119.914 0.008 0.000 2.594 379 V HA -0.213 3.906 4.120 -0.001 0.000 0.253 379 V C 1.707 177.687 176.094 -0.190 0.000 1.069 379 V CA 1.371 63.615 62.300 -0.092 0.000 1.082 379 V CB -0.453 31.168 31.823 -0.336 0.000 0.680 379 V HN 0.155 nan 8.190 nan 0.000 0.469 380 F N -0.009 119.926 119.950 -0.026 0.000 2.780 380 F HA 0.122 4.648 4.527 -0.000 0.000 0.299 380 F C 2.076 177.841 175.800 -0.059 0.000 1.146 380 F CA 0.603 58.618 58.000 0.024 0.000 1.428 380 F CB -0.203 38.855 39.000 0.097 0.000 1.115 380 F HN 0.095 nan 8.300 nan 0.000 0.583 381 K N -0.536 119.729 120.400 -0.223 0.000 2.432 381 K HA -0.041 4.279 4.320 -0.001 0.000 0.196 381 K C -0.555 175.650 176.600 -0.657 0.000 1.038 381 K CA 0.691 56.587 56.287 -0.651 0.000 0.986 381 K CB -0.021 31.820 32.500 -1.100 0.000 0.782 381 K HN 0.240 nan 8.250 nan 0.000 0.485 382 Y N 0.590 120.866 120.300 -0.040 0.000 2.747 382 Y HA 0.283 4.832 4.550 -0.001 0.000 0.362 382 Y C 0.536 176.420 175.900 -0.027 0.000 1.026 382 Y CA -1.246 56.828 58.100 -0.044 0.000 1.135 382 Y CB 0.768 39.186 38.460 -0.071 0.000 1.175 382 Y HN 0.095 nan 8.280 nan 0.000 0.643 383 G N 1.973 110.837 108.800 0.106 0.000 2.369 383 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.286 383 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.286 383 G C -0.086 174.851 174.900 0.062 0.000 0.938 383 G CA -0.137 45.021 45.100 0.097 0.000 1.271 383 G HN 0.439 nan 8.290 nan 0.000 0.488 384 M N 1.706 121.360 119.600 0.090 0.000 2.162 384 M HA 0.478 4.957 4.480 -0.001 0.000 0.356 384 M C -1.795 174.517 176.300 0.019 0.000 1.303 384 M CA -2.368 52.957 55.300 0.042 0.000 1.116 384 M CB 0.727 33.396 32.600 0.114 0.000 1.632 384 M HN 0.111 nan 8.290 nan 0.000 0.469 385 P HA 0.268 nan 4.420 nan 0.000 0.272 385 P C -2.666 174.363 177.300 -0.452 0.000 1.230 385 P CA -1.124 61.690 63.100 -0.477 0.000 0.788 385 P CB -0.355 30.748 31.700 -0.996 0.000 0.949 386 P HA 0.031 nan 4.420 nan 0.000 0.260 386 P C -0.662 176.497 177.300 -0.235 0.000 1.207 386 P CA 0.768 63.491 63.100 -0.627 0.000 0.780 386 P CB -0.445 31.007 31.700 -0.413 0.000 0.789 387 H N 1.605 120.614 119.070 -0.102 0.000 2.931 387 H HA 0.917 5.473 4.556 -0.001 0.000 0.331 387 H C -0.267 175.102 175.328 0.068 0.000 1.273 387 H CA -1.307 54.724 56.048 -0.028 0.000 1.171 387 H CB 1.196 30.934 29.762 -0.040 0.000 1.898 387 H HN 0.517 nan 8.280 nan 0.000 0.562 388 G N -1.914 107.049 108.800 0.273 0.000 2.368 388 G HA2 0.547 4.507 3.960 -0.001 0.000 0.293 388 G HA3 0.547 4.507 3.960 -0.001 0.000 0.293 388 G C -1.142 173.922 174.900 0.274 0.000 1.467 388 G CA -0.291 44.956 45.100 0.244 0.000 0.804 388 G HN 1.131 nan 8.290 nan 0.000 0.535 389 G N -1.619 107.342 108.800 0.269 0.000 2.706 389 G HA2 1.034 4.994 3.960 -0.001 0.000 0.307 389 G HA3 1.034 4.994 3.960 -0.001 0.000 0.307 389 G C -1.288 173.809 174.900 0.328 0.000 1.307 389 G CA 0.149 45.383 45.100 0.222 0.000 0.790 389 G HN 1.916 nan 8.290 nan 0.000 0.503 390 F N -2.710 117.335 119.950 0.158 0.000 2.807 390 F HA 0.877 5.404 4.527 -0.001 0.000 0.316 390 F C -0.625 175.255 175.800 0.133 0.000 1.162 390 F CA -1.201 56.866 58.000 0.112 0.000 0.910 390 F CB 1.204 40.319 39.000 0.191 0.000 1.314 390 F HN 1.220 nan 8.300 nan 0.000 0.454 391 A N 1.414 124.435 122.820 0.335 0.000 2.475 391 A HA 0.868 5.188 4.320 -0.001 0.000 0.301 391 A C -1.517 176.243 177.584 0.293 0.000 1.059 391 A CA -0.865 51.306 52.037 0.223 0.000 0.710 391 A CB 1.403 20.491 19.000 0.145 0.000 1.288 391 A HN 0.797 nan 8.150 nan 0.000 0.408 392 I N 1.268 121.962 120.570 0.206 0.000 2.441 392 I HA 0.489 4.658 4.170 -0.001 0.000 0.295 392 I C 0.850 177.034 176.117 0.112 0.000 0.994 392 I CA -0.777 60.621 61.300 0.163 0.000 1.144 392 I CB 2.175 40.247 38.000 0.121 0.000 1.314 392 I HN 0.753 nan 8.210 nan 0.000 0.445 393 G N 3.638 112.508 108.800 0.117 0.000 2.530 393 G HA2 0.396 4.356 3.960 -0.001 0.000 0.313 393 G HA3 0.396 4.356 3.960 -0.001 0.000 0.313 393 G C 0.895 175.842 174.900 0.079 0.000 0.971 393 G CA 0.075 45.248 45.100 0.121 0.000 1.237 393 G HN 0.892 nan 8.290 nan 0.000 0.446 394 A N 3.269 126.128 122.820 0.064 0.000 1.869 394 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 394 A C 2.143 179.751 177.584 0.040 0.000 1.203 394 A CA 2.242 54.290 52.037 0.018 0.000 0.638 394 A CB -0.318 18.675 19.000 -0.012 0.000 0.831 394 A HN 0.559 nan 8.150 nan 0.000 0.450 395 E N -0.690 119.542 120.200 0.055 0.000 2.072 395 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 395 E C 2.240 178.856 176.600 0.027 0.000 0.985 395 E CA 1.201 57.625 56.400 0.040 0.000 0.801 395 E CB -0.209 29.515 29.700 0.039 0.000 0.750 395 E HN 0.584 nan 8.360 nan 0.000 0.452 396 R N 0.071 120.580 120.500 0.014 0.000 2.083 396 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 396 R C 2.316 178.647 176.300 0.052 0.000 1.137 396 R CA 1.284 57.386 56.100 0.004 0.000 0.951 396 R CB -0.525 29.768 30.300 -0.013 0.000 0.851 396 R HN 0.138 nan 8.270 nan 0.000 0.434 397 L N 0.618 121.894 121.223 0.087 0.000 1.994 397 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 397 L C 1.961 178.906 176.870 0.124 0.000 1.071 397 L CA 2.055 56.980 54.840 0.142 0.000 0.745 397 L CB -0.900 41.213 42.059 0.089 0.000 0.892 397 L HN 0.127 nan 8.230 nan 0.000 0.431 398 T N -0.448 114.152 114.554 0.077 0.000 2.665 398 T HA -0.310 4.039 4.350 -0.001 0.000 0.268 398 T C 1.741 176.483 174.700 0.070 0.000 1.035 398 T CA 1.911 64.055 62.100 0.074 0.000 1.151 398 T CB -0.323 68.582 68.868 0.062 0.000 0.862 398 T HN 0.541 nan 8.240 nan 0.000 0.438 399 Q N 0.454 120.282 119.800 0.047 0.000 2.020 399 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 399 Q C 2.006 177.998 176.000 -0.013 0.000 0.982 399 Q CA 1.273 57.090 55.803 0.022 0.000 0.838 399 Q CB -0.036 28.696 28.738 -0.010 0.000 0.899 399 Q HN 0.194 nan 8.270 nan 0.000 0.423 400 K N 0.491 120.864 120.400 -0.045 0.000 2.365 400 K HA -0.067 4.253 4.320 -0.001 0.000 0.199 400 K C 1.901 178.407 176.600 -0.156 0.000 1.045 400 K CA 0.267 56.433 56.287 -0.202 0.000 0.962 400 K CB -0.123 32.126 32.500 -0.419 0.000 0.759 400 K HN 0.225 nan 8.250 nan 0.000 0.469 401 L N 0.217 121.484 121.223 0.074 0.000 2.127 401 L HA 0.036 4.376 4.340 -0.001 0.000 0.203 401 L C 1.609 178.506 176.870 0.045 0.000 1.080 401 L CA 1.432 56.328 54.840 0.093 0.000 0.768 401 L CB -0.114 41.980 42.059 0.059 0.000 0.924 401 L HN -0.002 nan 8.230 nan 0.000 0.444 402 L N -0.552 120.713 121.223 0.069 0.000 2.592 402 L HA 0.333 4.673 4.340 -0.001 0.000 0.227 402 L C 1.277 178.183 176.870 0.059 0.000 1.127 402 L CA 0.448 55.346 54.840 0.097 0.000 0.884 402 L CB -0.681 41.443 42.059 0.107 0.000 1.065 402 L HN 0.471 nan 8.230 nan 0.000 0.457 403 G N 1.207 110.014 108.800 0.012 0.000 2.198 403 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 403 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 403 G C 0.212 175.126 174.900 0.023 0.000 1.025 403 G CA -0.137 44.958 45.100 -0.009 0.000 0.769 403 G HN 0.262 nan 8.290 nan 0.000 0.507 404 L N -0.609 120.643 121.223 0.049 0.000 2.456 404 L HA 0.184 4.523 4.340 -0.001 0.000 0.272 404 L C -0.290 176.620 176.870 0.067 0.000 1.189 404 L CA -1.625 53.287 54.840 0.120 0.000 0.846 404 L CB 0.542 42.703 42.059 0.170 0.000 1.111 404 L HN -0.043 nan 8.230 nan 0.000 0.475 405 P HA -0.112 nan 4.420 nan 0.000 0.215 405 P C -0.143 177.069 177.300 -0.146 0.000 1.157 405 P CA 1.257 64.356 63.100 -0.003 0.000 0.868 405 P CB 0.238 31.987 31.700 0.081 0.000 0.788 406 N N -2.108 116.394 118.700 -0.330 0.000 2.225 406 N HA 0.179 4.919 4.740 -0.001 0.000 0.298 406 N C 0.498 175.833 175.510 -0.291 0.000 1.076 406 N CA -0.462 52.356 53.050 -0.387 0.000 0.792 406 N CB 1.935 40.066 38.487 -0.594 0.000 1.498 406 N HN -0.345 nan 8.380 nan 0.000 0.474 407 V N 4.051 123.862 119.914 -0.172 0.000 2.688 407 V HA -0.169 3.951 4.120 -0.001 0.000 0.256 407 V C 1.950 178.001 176.094 -0.072 0.000 1.084 407 V CA 1.758 64.002 62.300 -0.093 0.000 1.103 407 V CB -0.567 31.209 31.823 -0.079 0.000 0.688 407 V HN 0.667 nan 8.190 nan 0.000 0.480 408 R N -1.358 119.061 120.500 -0.136 0.000 2.237 408 R HA -0.116 4.224 4.340 -0.001 0.000 0.219 408 R C 2.008 178.344 176.300 0.060 0.000 1.080 408 R CA 1.396 57.458 56.100 -0.063 0.000 0.995 408 R CB -0.373 29.872 30.300 -0.092 0.000 0.875 408 R HN 0.542 nan 8.270 nan 0.000 0.462 409 Y N 0.304 120.589 120.300 -0.024 0.000 2.439 409 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 409 Y C 2.139 178.020 175.900 -0.032 0.000 1.130 409 Y CA 0.030 58.112 58.100 -0.030 0.000 1.254 409 Y CB -0.354 38.093 38.460 -0.021 0.000 1.000 409 Y HN 0.033 nan 8.280 nan 0.000 0.554 410 A N 0.036 122.930 122.820 0.123 0.000 2.278 410 A HA 0.160 4.480 4.320 -0.001 0.000 0.212 410 A C 0.980 178.584 177.584 0.033 0.000 1.213 410 A CA -0.112 51.964 52.037 0.066 0.000 0.840 410 A CB -0.394 18.637 19.000 0.052 0.000 0.866 410 A HN 0.224 nan 8.150 nan 0.000 0.489 411 R N -1.319 119.196 120.500 0.025 0.000 2.621 411 R HA 0.617 4.957 4.340 -0.001 0.000 0.292 411 R C 0.912 177.167 176.300 -0.074 0.000 0.969 411 R CA 0.194 56.291 56.100 -0.006 0.000 0.887 411 R CB 1.282 31.592 30.300 0.017 0.000 1.180 411 R HN 0.031 nan 8.270 nan 0.000 0.450 412 A N 4.069 126.798 122.820 -0.152 0.000 1.845 412 A HA -0.001 4.319 4.320 -0.001 0.000 0.215 412 A C 0.047 177.227 177.584 -0.673 0.000 1.195 412 A CA 1.073 52.833 52.037 -0.462 0.000 0.616 412 A CB -0.239 18.468 19.000 -0.489 0.000 0.832 412 A HN 0.534 nan 8.150 nan 0.000 0.443 413 F N 0.230 120.206 119.950 0.043 0.000 2.564 413 F HA 0.420 4.947 4.527 -0.001 0.000 0.368 413 F C -2.575 173.248 175.800 0.040 0.000 1.127 413 F CA -2.670 55.359 58.000 0.047 0.000 1.170 413 F CB 0.710 39.739 39.000 0.049 0.000 1.397 413 F HN -0.015 nan 8.300 nan 0.000 0.493 414 P HA 0.195 nan 4.420 nan 0.000 0.269 414 P C 0.177 177.549 177.300 0.120 0.000 1.215 414 P CA -0.634 62.530 63.100 0.107 0.000 0.780 414 P CB 0.672 32.413 31.700 0.070 0.000 0.898 415 R N 0.000 120.558 120.500 0.097 0.000 2.786 415 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 415 R CA 0.000 56.158 56.100 0.096 0.000 0.921 415 R CB 0.000 30.356 30.300 0.094 0.000 0.687 415 R HN 0.000 nan 8.270 nan 0.000 0.535