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 3q10_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAMLIIETLP LLRQQIRRWR QEGKRIALVP TMGNLHEGHM TLVDEAKTRA DATA SEQUENCE DVVVVTIFVN PLQFERPDDL AHYPRTLQED CEKLTRHGAD LVFAPAAADI DATA SEQUENCE YPAGLEKQTY VDVPALSTIL EGASRPGHFR GVSTIVSKLF NLIQPDVACF DATA SEQUENCE GEKDYQQLAL IRKMVADMGY DINIVGVPTV RAKDGLALSS RNGYLTEEER DATA SEQUENCE QIAPQLSKIM WALAEKMALG ERQIDALLEE AAAQLLRVGF TPDELFIRDA DATA SEQUENCE ETLQPLTVDS QQAVILMAAW LGKARLIDNQ LVDL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.541 175.510 0.051 0.000 1.280 -1 N CA 0.000 53.079 53.050 0.048 0.000 0.885 -1 N CB 0.000 38.527 38.487 0.067 0.000 1.341 0 A N 0.504 123.353 122.820 0.048 0.000 2.511 0 A HA 0.309 4.629 4.320 -0.000 0.000 0.242 0 A C 0.363 177.985 177.584 0.063 0.000 1.069 0 A CA -0.011 52.054 52.037 0.047 0.000 0.763 0 A CB -0.178 18.844 19.000 0.038 0.000 1.001 0 A HN 0.695 nan 8.150 nan 0.000 0.498 1 M N 2.733 122.371 119.600 0.063 0.000 2.252 1 M HA 0.216 4.696 4.480 -0.000 0.000 0.348 1 M C -0.817 175.529 176.300 0.078 0.000 1.334 1 M CA 0.342 55.690 55.300 0.080 0.000 1.071 1 M CB -0.125 32.518 32.600 0.071 0.000 1.763 1 M HN 0.586 nan 8.290 nan 0.000 0.452 2 L N 6.347 127.629 121.223 0.098 0.000 2.375 2 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 2 L C -0.626 176.292 176.870 0.080 0.000 1.107 2 L CA -0.373 54.512 54.840 0.075 0.000 0.806 2 L CB 0.958 43.054 42.059 0.063 0.000 1.146 2 L HN 0.670 nan 8.230 nan 0.000 0.447 3 I N 4.074 124.681 120.570 0.061 0.000 2.439 3 I HA 0.423 4.593 4.170 -0.000 0.000 0.283 3 I C -0.616 175.540 176.117 0.065 0.000 1.023 3 I CA -0.099 61.240 61.300 0.065 0.000 1.100 3 I CB 1.715 39.743 38.000 0.046 0.000 1.238 3 I HN 0.418 nan 8.210 nan 0.000 0.445 4 I N 5.609 126.243 120.570 0.108 0.000 2.465 4 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 4 I C 0.532 176.750 176.117 0.169 0.000 1.014 4 I CA -0.251 61.129 61.300 0.133 0.000 1.093 4 I CB 2.411 40.500 38.000 0.148 0.000 1.267 4 I HN 0.650 nan 8.210 nan 0.000 0.431 5 E N 2.049 122.308 120.200 0.099 0.000 2.434 5 E HA 0.048 4.398 4.350 -0.000 0.000 0.207 5 E C 0.214 176.861 176.600 0.078 0.000 0.929 5 E CA 0.201 56.610 56.400 0.015 0.000 1.001 5 E CB 0.947 30.638 29.700 -0.016 0.000 1.016 5 E HN 0.737 nan 8.360 nan 0.000 0.502 6 T N -2.147 112.490 114.554 0.138 0.000 2.895 6 T HA 0.357 4.707 4.350 -0.000 0.000 0.283 6 T C 1.120 175.915 174.700 0.159 0.000 1.014 6 T CA -0.662 61.508 62.100 0.116 0.000 1.037 6 T CB 1.639 70.532 68.868 0.043 0.000 1.006 6 T HN -0.089 nan 8.240 nan 0.000 0.468 7 L N 1.603 122.889 121.223 0.104 0.000 2.083 7 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 7 L C -0.591 176.245 176.870 -0.056 0.000 1.083 7 L CA 1.053 55.900 54.840 0.012 0.000 0.752 7 L CB -1.294 40.764 42.059 -0.003 0.000 0.899 7 L HN 0.537 nan 8.230 nan 0.000 0.433 8 P HA -0.144 nan 4.420 nan 0.000 0.217 8 P C 1.907 179.166 177.300 -0.069 0.000 1.151 8 P CA 1.247 64.316 63.100 -0.052 0.000 0.828 8 P CB 0.129 31.808 31.700 -0.034 0.000 0.788 9 L N -1.583 119.607 121.223 -0.054 0.000 2.093 9 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 9 L C 2.320 179.116 176.870 -0.124 0.000 1.085 9 L CA 0.781 55.578 54.840 -0.071 0.000 0.755 9 L CB -0.875 41.162 42.059 -0.036 0.000 0.904 9 L HN -0.010 nan 8.230 nan 0.000 0.435 10 L N 0.435 121.571 121.223 -0.146 0.000 1.989 10 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 10 L C 2.747 179.463 176.870 -0.256 0.000 1.071 10 L CA 1.856 56.532 54.840 -0.274 0.000 0.749 10 L CB -0.522 41.196 42.059 -0.569 0.000 0.890 10 L HN 0.136 nan 8.230 nan 0.000 0.431 11 R N -0.517 119.861 120.500 -0.203 0.000 2.096 11 R HA -0.256 4.084 4.340 -0.000 0.000 0.240 11 R C 2.436 178.646 176.300 -0.148 0.000 1.139 11 R CA 2.197 58.203 56.100 -0.156 0.000 0.952 11 R CB -0.674 29.559 30.300 -0.113 0.000 0.854 11 R HN 0.641 nan 8.270 nan 0.000 0.436 12 Q N -0.431 119.282 119.800 -0.145 0.000 2.077 12 Q HA -0.309 4.031 4.340 -0.000 0.000 0.206 12 Q C 2.065 177.935 176.000 -0.217 0.000 0.989 12 Q CA 2.271 57.986 55.803 -0.148 0.000 0.853 12 Q CB -0.114 28.547 28.738 -0.128 0.000 0.907 12 Q HN 0.422 nan 8.270 nan 0.000 0.418 13 Q N -0.138 119.482 119.800 -0.301 0.000 2.137 13 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 13 Q C 1.844 177.513 176.000 -0.550 0.000 0.960 13 Q CA 1.213 56.706 55.803 -0.517 0.000 0.847 13 Q CB -0.075 28.290 28.738 -0.622 0.000 0.915 13 Q HN 0.445 nan 8.270 nan 0.000 0.448 14 I N 0.435 120.817 120.570 -0.314 0.000 2.226 14 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 14 I C 2.181 178.275 176.117 -0.039 0.000 1.100 14 I CA 1.426 62.663 61.300 -0.104 0.000 1.374 14 I CB -0.955 37.009 38.000 -0.060 0.000 1.057 14 I HN 0.305 nan 8.210 nan 0.000 0.413 15 R N 0.300 120.751 120.500 -0.082 0.000 2.091 15 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 15 R C 2.430 178.711 176.300 -0.031 0.000 1.136 15 R CA 1.210 57.284 56.100 -0.043 0.000 0.959 15 R CB -0.269 29.997 30.300 -0.057 0.000 0.856 15 R HN 0.385 nan 8.270 nan 0.000 0.437 16 R N -0.441 119.999 120.500 -0.100 0.000 2.073 16 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 16 R C 2.073 178.410 176.300 0.061 0.000 1.134 16 R CA 1.442 57.494 56.100 -0.079 0.000 0.952 16 R CB -0.211 29.966 30.300 -0.205 0.000 0.850 16 R HN 0.306 nan 8.270 nan 0.000 0.433 17 W N 1.280 122.567 121.300 -0.023 0.000 2.388 17 W HA -0.041 4.619 4.660 -0.000 0.000 0.294 17 W C 2.152 178.659 176.519 -0.019 0.000 1.212 17 W CA 0.683 58.015 57.345 -0.020 0.000 1.271 17 W CB -0.517 28.929 29.460 -0.023 0.000 1.126 17 W HN 0.114 nan 8.180 nan 0.000 0.535 18 R N 0.090 120.717 120.500 0.211 0.000 2.092 18 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 18 R C 1.987 178.332 176.300 0.075 0.000 1.119 18 R CA 1.291 57.459 56.100 0.112 0.000 0.970 18 R CB -0.709 29.636 30.300 0.075 0.000 0.864 18 R HN 0.328 nan 8.270 nan 0.000 0.440 19 Q N 0.560 120.400 119.800 0.065 0.000 2.167 19 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 19 Q C 1.420 177.450 176.000 0.051 0.000 0.970 19 Q CA 1.163 56.992 55.803 0.043 0.000 0.855 19 Q CB 0.138 28.890 28.738 0.025 0.000 0.911 19 Q HN 0.447 nan 8.270 nan 0.000 0.438 20 E N -0.497 119.752 120.200 0.081 0.000 2.482 20 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 20 E C 0.717 177.350 176.600 0.056 0.000 1.047 20 E CA 0.309 56.756 56.400 0.078 0.000 0.869 20 E CB 0.201 29.977 29.700 0.127 0.000 0.836 20 E HN 0.467 nan 8.360 nan 0.000 0.520 21 G N 2.254 111.085 108.800 0.052 0.000 2.176 21 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 21 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 21 G C -0.042 174.860 174.900 0.004 0.000 1.024 21 G CA -0.016 45.099 45.100 0.025 0.000 0.755 21 G HN 0.030 nan 8.290 nan 0.000 0.507 22 K N 0.073 120.475 120.400 0.004 0.000 2.350 22 K HA 0.221 4.541 4.320 -0.000 0.000 0.279 22 K C 0.829 177.376 176.600 -0.088 0.000 1.027 22 K CA -0.591 55.649 56.287 -0.078 0.000 0.969 22 K CB 1.101 33.486 32.500 -0.191 0.000 0.954 22 K HN 0.439 nan 8.250 nan 0.000 0.474 23 R N 3.419 123.854 120.500 -0.108 0.000 2.347 23 R HA 0.186 4.526 4.340 -0.000 0.000 0.304 23 R C -0.330 175.878 176.300 -0.153 0.000 1.072 23 R CA -0.107 55.933 56.100 -0.100 0.000 0.980 23 R CB 0.244 30.495 30.300 -0.082 0.000 0.986 23 R HN 0.517 nan 8.270 nan 0.000 0.448 24 I N 3.756 124.253 120.570 -0.121 0.000 2.377 24 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 24 I C -0.062 175.995 176.117 -0.100 0.000 0.987 24 I CA -0.711 60.505 61.300 -0.140 0.000 1.185 24 I CB 1.947 39.913 38.000 -0.057 0.000 1.341 24 I HN 0.682 nan 8.210 nan 0.000 0.455 25 A N 6.657 129.414 122.820 -0.106 0.000 2.325 25 A HA 0.814 5.134 4.320 -0.000 0.000 0.333 25 A C -1.169 176.389 177.584 -0.043 0.000 1.155 25 A CA -0.477 51.517 52.037 -0.071 0.000 0.814 25 A CB 1.455 20.413 19.000 -0.070 0.000 1.206 25 A HN 0.586 nan 8.150 nan 0.000 0.482 26 L N 2.501 123.708 121.223 -0.027 0.000 2.362 26 L HA 0.714 5.054 4.340 -0.000 0.000 0.275 26 L C -1.213 175.615 176.870 -0.069 0.000 0.998 26 L CA -0.312 54.528 54.840 -0.001 0.000 0.820 26 L CB 2.124 44.229 42.059 0.076 0.000 1.270 26 L HN 0.369 nan 8.230 nan 0.000 0.415 27 V N 6.382 126.253 119.914 -0.072 0.000 2.325 27 V HA 0.472 4.592 4.120 -0.000 0.000 0.280 27 V C -2.304 173.716 176.094 -0.124 0.000 1.016 27 V CA -1.335 60.874 62.300 -0.151 0.000 0.818 27 V CB 1.270 33.039 31.823 -0.090 0.000 1.019 27 V HN 0.709 nan 8.190 nan 0.000 0.434 28 P HA 0.445 nan 4.420 nan 0.000 0.281 28 P C -0.203 177.077 177.300 -0.033 0.000 1.252 28 P CA 0.094 63.150 63.100 -0.073 0.000 0.778 28 P CB 1.111 32.791 31.700 -0.034 0.000 0.895 29 T N -0.600 113.958 114.554 0.006 0.000 2.841 29 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 29 T C 0.209 174.911 174.700 0.004 0.000 1.166 29 T CA -0.837 61.260 62.100 -0.005 0.000 1.007 29 T CB 1.045 69.846 68.868 -0.110 0.000 1.253 29 T HN 0.146 nan 8.240 nan 0.000 0.511 30 M N 1.560 121.158 119.600 -0.004 0.000 2.655 30 M HA 0.388 4.868 4.480 -0.000 0.000 0.311 30 M C 1.181 177.508 176.300 0.045 0.000 1.229 30 M CA -0.031 55.250 55.300 -0.032 0.000 0.972 30 M CB -0.235 32.276 32.600 -0.148 0.000 1.366 30 M HN 1.241 nan 8.290 nan 0.000 0.500 31 G N 1.893 110.676 108.800 -0.029 0.000 2.645 31 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.239 31 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.239 31 G C 0.112 174.985 174.900 -0.045 0.000 1.331 31 G CA -0.043 45.035 45.100 -0.036 0.000 0.890 31 G HN 0.695 nan 8.290 nan 0.000 0.572 32 N N -1.449 117.240 118.700 -0.017 0.000 2.696 32 N HA -0.144 4.596 4.740 -0.000 0.000 0.256 32 N C 0.156 175.607 175.510 -0.099 0.000 1.031 32 N CA 1.285 54.318 53.050 -0.028 0.000 0.730 32 N CB -1.217 37.260 38.487 -0.017 0.000 0.894 32 N HN 0.886 nan 8.380 nan 0.000 0.544 33 L N 1.263 122.393 121.223 -0.156 0.000 2.350 33 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 33 L C 1.126 178.024 176.870 0.046 0.000 1.099 33 L CA -0.659 54.026 54.840 -0.257 0.000 0.808 33 L CB 0.877 42.790 42.059 -0.243 0.000 1.149 33 L HN 0.510 nan 8.230 nan 0.000 0.442 34 H N -0.803 118.504 119.070 0.394 0.000 3.024 34 H HA 0.367 4.923 4.556 -0.000 0.000 0.305 34 H C 0.177 175.566 175.328 0.103 0.000 1.506 34 H CA -0.920 55.231 56.048 0.172 0.000 1.324 34 H CB 0.455 30.277 29.762 0.099 0.000 1.925 34 H HN 0.306 nan 8.280 nan 0.000 0.661 35 E N 0.205 120.583 120.200 0.296 0.000 2.204 35 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 35 E C 2.102 178.779 176.600 0.130 0.000 0.990 35 E CA 1.154 57.639 56.400 0.141 0.000 0.821 35 E CB -0.690 29.064 29.700 0.090 0.000 0.750 35 E HN 0.861 nan 8.360 nan 0.000 0.477 36 G N 0.506 109.491 108.800 0.308 0.000 2.446 36 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 36 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 36 G C 1.232 176.078 174.900 -0.091 0.000 1.168 36 G CA 1.147 46.295 45.100 0.080 0.000 0.771 36 G HN 0.393 nan 8.290 nan 0.000 0.551 37 H N -0.553 118.471 119.070 -0.077 0.000 2.423 37 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 37 H C 2.657 177.898 175.328 -0.145 0.000 1.075 37 H CA 1.163 57.124 56.048 -0.145 0.000 1.342 37 H CB 0.035 29.654 29.762 -0.237 0.000 1.395 37 H HN 0.169 nan 8.280 nan 0.000 0.530 38 M N 0.422 119.969 119.600 -0.088 0.000 2.229 38 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 38 M C 2.297 178.471 176.300 -0.210 0.000 1.063 38 M CA 1.548 56.640 55.300 -0.347 0.000 1.114 38 M CB -1.108 31.013 32.600 -0.798 0.000 1.387 38 M HN 0.454 nan 8.290 nan 0.000 0.420 39 T N -1.544 112.960 114.554 -0.084 0.000 2.951 39 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 39 T C 1.971 176.668 174.700 -0.005 0.000 1.073 39 T CA 0.712 62.803 62.100 -0.015 0.000 1.134 39 T CB -0.633 68.243 68.868 0.013 0.000 0.884 39 T HN 0.343 nan 8.240 nan 0.000 0.479 40 L N 0.705 121.920 121.223 -0.014 0.000 2.046 40 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 40 L C 2.909 179.770 176.870 -0.016 0.000 1.077 40 L CA 0.950 55.783 54.840 -0.012 0.000 0.747 40 L CB -0.791 41.259 42.059 -0.015 0.000 0.896 40 L HN 0.182 nan 8.230 nan 0.000 0.432 41 V N -0.307 119.595 119.914 -0.019 0.000 2.379 41 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 41 V C 2.143 178.253 176.094 0.027 0.000 1.044 41 V CA 1.728 64.027 62.300 -0.001 0.000 1.036 41 V CB -0.522 31.303 31.823 0.003 0.000 0.664 41 V HN 0.403 nan 8.190 nan 0.000 0.453 42 D N -0.100 120.329 120.400 0.048 0.000 2.123 42 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 42 D C 2.246 178.567 176.300 0.036 0.000 0.992 42 D CA 1.129 55.173 54.000 0.074 0.000 0.833 42 D CB -0.213 40.648 40.800 0.102 0.000 0.954 42 D HN 0.399 nan 8.370 nan 0.000 0.455 43 E N 0.730 120.944 120.200 0.023 0.000 2.077 43 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 43 E C 2.133 178.734 176.600 0.002 0.000 0.989 43 E CA 0.905 57.314 56.400 0.014 0.000 0.800 43 E CB -0.302 29.408 29.700 0.017 0.000 0.746 43 E HN 0.235 nan 8.360 nan 0.000 0.452 44 A N 1.761 124.577 122.820 -0.007 0.000 1.933 44 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 44 A C 2.053 179.621 177.584 -0.027 0.000 1.175 44 A CA 1.302 53.325 52.037 -0.023 0.000 0.628 44 A CB -0.258 18.723 19.000 -0.033 0.000 0.814 44 A HN 0.009 nan 8.150 nan 0.000 0.444 45 K N -0.180 120.211 120.400 -0.015 0.000 2.209 45 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 45 K C 2.045 178.631 176.600 -0.024 0.000 1.048 45 K CA 1.750 58.024 56.287 -0.022 0.000 0.940 45 K CB -0.713 31.786 32.500 -0.001 0.000 0.729 45 K HN 0.755 nan 8.250 nan 0.000 0.451 46 T N -2.121 112.425 114.554 -0.013 0.000 3.118 46 T HA 0.054 4.404 4.350 -0.000 0.000 0.260 46 T C 1.549 176.237 174.700 -0.020 0.000 1.139 46 T CA 0.370 62.462 62.100 -0.013 0.000 1.085 46 T CB 0.088 68.954 68.868 -0.002 0.000 0.934 46 T HN 0.145 nan 8.240 nan 0.000 0.518 47 R N 0.206 120.689 120.500 -0.028 0.000 2.476 47 R HA 0.679 5.019 4.340 -0.000 0.000 0.276 47 R C 0.244 176.515 176.300 -0.047 0.000 0.941 47 R CA 0.140 56.222 56.100 -0.031 0.000 1.088 47 R CB 1.087 31.373 30.300 -0.024 0.000 1.216 47 R HN 0.432 nan 8.270 nan 0.000 0.533 48 A N -0.229 122.553 122.820 -0.063 0.000 2.602 48 A HA 0.326 4.646 4.320 -0.000 0.000 0.290 48 A C -0.723 176.793 177.584 -0.113 0.000 1.114 48 A CA -0.754 51.228 52.037 -0.092 0.000 0.683 48 A CB 1.253 20.188 19.000 -0.110 0.000 1.281 48 A HN -0.066 nan 8.150 nan 0.000 0.416 49 D N -0.601 119.707 120.400 -0.152 0.000 2.162 49 D HA 0.089 4.729 4.640 -0.000 0.000 0.203 49 D C 0.895 177.036 176.300 -0.266 0.000 0.967 49 D CA 2.360 56.250 54.000 -0.184 0.000 0.840 49 D CB 0.162 40.843 40.800 -0.199 0.000 0.972 49 D HN 0.699 nan 8.370 nan 0.000 0.482 50 V N -1.458 118.227 119.914 -0.381 0.000 2.735 50 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 50 V C -0.447 175.446 176.094 -0.336 0.000 1.061 50 V CA -0.948 61.050 62.300 -0.503 0.000 0.913 50 V CB 2.552 33.667 31.823 -1.180 0.000 1.005 50 V HN -0.249 nan 8.190 nan 0.000 0.428 51 V N 4.348 124.133 119.914 -0.215 0.000 2.409 51 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 51 V C -0.086 175.993 176.094 -0.025 0.000 1.020 51 V CA -0.477 61.763 62.300 -0.100 0.000 0.848 51 V CB 1.623 33.416 31.823 -0.051 0.000 0.990 51 V HN 0.812 nan 8.190 nan 0.000 0.430 52 V N 5.791 125.714 119.914 0.015 0.000 2.394 52 V HA 0.489 4.609 4.120 -0.000 0.000 0.282 52 V C -0.138 176.000 176.094 0.073 0.000 1.031 52 V CA -0.549 61.811 62.300 0.101 0.000 0.881 52 V CB 1.842 33.757 31.823 0.154 0.000 0.982 52 V HN 0.604 nan 8.190 nan 0.000 0.451 53 V N 4.155 124.123 119.914 0.090 0.000 2.409 53 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 53 V C 0.375 176.529 176.094 0.100 0.000 1.020 53 V CA -0.494 61.844 62.300 0.063 0.000 0.848 53 V CB 1.982 33.828 31.823 0.038 0.000 0.990 53 V HN 1.017 nan 8.190 nan 0.000 0.430 54 T N 3.025 117.635 114.554 0.093 0.000 2.875 54 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 54 T C -0.530 174.198 174.700 0.046 0.000 0.995 54 T CA -0.495 61.674 62.100 0.114 0.000 1.060 54 T CB 1.332 70.302 68.868 0.170 0.000 0.967 54 T HN 0.384 nan 8.240 nan 0.000 0.476 55 I N 3.336 123.915 120.570 0.015 0.000 2.448 55 I HA 0.518 4.687 4.170 -0.000 0.000 0.281 55 I C -1.307 174.847 176.117 0.062 0.000 1.027 55 I CA -0.710 60.595 61.300 0.009 0.000 1.111 55 I CB 1.161 39.153 38.000 -0.014 0.000 1.236 55 I HN 0.673 nan 8.210 nan 0.000 0.452 56 F N 7.060 126.941 119.950 -0.116 0.000 2.839 56 F HA 0.398 4.925 4.527 -0.000 0.000 0.344 56 F C -1.212 174.515 175.800 -0.122 0.000 1.242 56 F CA -0.711 57.203 58.000 -0.142 0.000 1.091 56 F CB 1.193 40.087 39.000 -0.176 0.000 1.374 56 F HN -0.023 nan 8.300 nan 0.000 0.553 57 V N 5.419 124.953 119.914 -0.634 0.000 2.387 57 V HA 0.127 4.247 4.120 -0.000 0.000 0.260 57 V C 0.057 175.486 176.094 -1.109 0.000 1.054 57 V CA -0.304 61.611 62.300 -0.643 0.000 0.967 57 V CB 0.502 32.114 31.823 -0.352 0.000 1.036 57 V HN 0.651 nan 8.190 nan 0.000 0.481 58 N N 8.778 126.904 118.700 -0.956 0.000 2.469 58 N HA 0.272 5.012 4.740 -0.000 0.000 0.239 58 N C -1.146 173.719 175.510 -1.075 0.000 1.053 58 N CA -2.186 50.332 53.050 -0.886 0.000 0.937 58 N CB 1.458 39.751 38.487 -0.324 0.000 1.163 58 N HN 0.260 nan 8.380 nan 0.000 0.509 59 P HA -0.135 nan 4.420 nan 0.000 0.225 59 P C 1.262 178.145 177.300 -0.696 0.000 1.148 59 P CA 0.380 62.826 63.100 -1.090 0.000 0.779 59 P CB 0.444 31.884 31.700 -0.434 0.000 0.780 60 L N 0.577 121.523 121.223 -0.461 0.000 2.376 60 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 60 L C 2.200 178.920 176.870 -0.250 0.000 1.133 60 L CA 1.604 56.229 54.840 -0.358 0.000 0.816 60 L CB -1.070 40.764 42.059 -0.374 0.000 0.933 60 L HN 0.051 nan 8.230 nan 0.000 0.449 61 Q N -2.391 117.245 119.800 -0.273 0.000 2.247 61 Q HA 0.073 4.413 4.340 -0.000 0.000 0.204 61 Q C -0.556 175.576 176.000 0.220 0.000 0.872 61 Q CA -0.289 55.448 55.803 -0.110 0.000 0.951 61 Q CB 0.036 28.653 28.738 -0.200 0.000 1.099 61 Q HN 0.155 nan 8.270 nan 0.000 0.501 62 F N 3.058 122.990 119.950 -0.030 0.000 2.424 62 F HA 0.229 4.756 4.527 -0.000 0.000 0.356 62 F C 0.807 176.600 175.800 -0.011 0.000 1.110 62 F CA -1.487 56.507 58.000 -0.009 0.000 1.161 62 F CB 1.501 40.480 39.000 -0.035 0.000 1.115 62 F HN 0.134 nan 8.300 nan 0.000 0.507 63 E N 1.828 122.135 120.200 0.179 0.000 2.158 63 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 63 E C -0.021 176.624 176.600 0.074 0.000 0.982 63 E CA 0.949 57.401 56.400 0.086 0.000 0.823 63 E CB -0.050 29.675 29.700 0.042 0.000 0.766 63 E HN 0.417 nan 8.360 nan 0.000 0.468 64 R N 1.558 122.105 120.500 0.079 0.000 2.310 64 R HA 0.234 4.574 4.340 -0.000 0.000 0.324 64 R C -1.968 174.388 176.300 0.093 0.000 0.955 64 R CA -2.010 54.126 56.100 0.060 0.000 0.830 64 R CB 1.124 31.444 30.300 0.032 0.000 1.154 64 R HN 0.013 nan 8.270 nan 0.000 0.458 65 P HA -0.169 nan 4.420 nan 0.000 0.219 65 P C 0.097 177.456 177.300 0.098 0.000 1.146 65 P CA 1.228 64.405 63.100 0.128 0.000 0.808 65 P CB 0.377 32.118 31.700 0.069 0.000 0.779 66 D N -0.513 119.915 120.400 0.047 0.000 2.264 66 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 66 D C 1.405 177.701 176.300 -0.006 0.000 0.966 66 D CA 0.751 54.757 54.000 0.010 0.000 0.864 66 D CB -0.514 40.320 40.800 0.056 0.000 0.933 66 D HN 0.087 nan 8.370 nan 0.000 0.499 67 D N -0.046 120.329 120.400 -0.041 0.000 2.263 67 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 67 D C 2.031 178.139 176.300 -0.320 0.000 0.971 67 D CA 0.192 54.104 54.000 -0.146 0.000 0.867 67 D CB -0.075 40.571 40.800 -0.256 0.000 0.929 67 D HN 0.289 nan 8.370 nan 0.000 0.492 68 L N 0.592 121.654 121.223 -0.269 0.000 2.027 68 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 68 L C 2.197 179.069 176.870 0.003 0.000 1.074 68 L CA 1.297 56.142 54.840 0.008 0.000 0.745 68 L CB -0.217 42.144 42.059 0.502 0.000 0.898 68 L HN -0.031 nan 8.230 nan 0.000 0.433 69 A N -1.286 121.461 122.820 -0.122 0.000 2.084 69 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 69 A C 1.610 178.988 177.584 -0.343 0.000 1.161 69 A CA 1.657 53.531 52.037 -0.272 0.000 0.653 69 A CB -0.703 18.035 19.000 -0.437 0.000 0.802 69 A HN 0.701 nan 8.150 nan 0.000 0.457 70 H N -3.804 115.271 119.070 0.008 0.000 2.672 70 H HA 0.172 4.728 4.556 -0.000 0.000 0.277 70 H C -0.764 174.563 175.328 -0.002 0.000 1.074 70 H CA -0.597 55.444 56.048 -0.012 0.000 1.173 70 H CB -0.181 29.553 29.762 -0.047 0.000 1.558 70 H HN 0.554 nan 8.280 nan 0.000 0.539 71 Y N 3.728 124.027 120.300 -0.002 0.000 2.402 71 Y HA 0.196 4.746 4.550 -0.000 0.000 0.333 71 Y C -2.093 173.822 175.900 0.025 0.000 1.076 71 Y CA -2.186 55.910 58.100 -0.005 0.000 1.299 71 Y CB 0.784 39.219 38.460 -0.041 0.000 1.197 71 Y HN -0.002 nan 8.280 nan 0.000 0.517 72 P HA 0.193 nan 4.420 nan 0.000 0.271 72 P C -1.304 176.053 177.300 0.095 0.000 1.216 72 P CA 0.001 63.095 63.100 -0.010 0.000 0.776 72 P CB 0.585 32.243 31.700 -0.069 0.000 0.881 73 R N 1.356 121.904 120.500 0.080 0.000 2.337 73 R HA 0.494 4.834 4.340 -0.000 0.000 0.319 73 R C -0.260 176.068 176.300 0.048 0.000 0.954 73 R CA -0.399 55.748 56.100 0.079 0.000 0.840 73 R CB 0.911 31.253 30.300 0.070 0.000 1.164 73 R HN 0.451 nan 8.270 nan 0.000 0.472 74 T N 0.175 114.753 114.554 0.041 0.000 3.839 74 T HA 0.073 4.423 4.350 -0.000 0.000 0.230 74 T C 0.675 175.388 174.700 0.021 0.000 1.095 74 T CA -0.499 61.617 62.100 0.028 0.000 1.470 74 T CB 0.248 69.131 68.868 0.025 0.000 0.881 74 T HN 0.304 nan 8.240 nan 0.000 0.637 75 L N 1.315 122.551 121.223 0.021 0.000 2.046 75 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 75 L C 2.601 179.481 176.870 0.016 0.000 1.077 75 L CA 2.076 56.925 54.840 0.015 0.000 0.747 75 L CB -0.540 41.527 42.059 0.012 0.000 0.896 75 L HN 0.517 nan 8.230 nan 0.000 0.432 76 Q N -0.010 119.801 119.800 0.019 0.000 2.050 76 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 76 Q C 2.026 178.041 176.000 0.024 0.000 0.980 76 Q CA 2.308 58.124 55.803 0.021 0.000 0.840 76 Q CB -0.166 28.584 28.738 0.021 0.000 0.898 76 Q HN 0.631 nan 8.270 nan 0.000 0.424 77 E N 0.237 120.452 120.200 0.024 0.000 2.150 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 77 E C 1.670 178.286 176.600 0.026 0.000 0.985 77 E CA 1.218 57.635 56.400 0.028 0.000 0.814 77 E CB -0.135 29.582 29.700 0.029 0.000 0.752 77 E HN 0.412 nan 8.360 nan 0.000 0.466 78 D N 0.002 120.411 120.400 0.015 0.000 2.123 78 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 78 D C 1.739 178.049 176.300 0.017 0.000 0.992 78 D CA 0.933 54.934 54.000 0.002 0.000 0.833 78 D CB -0.442 40.348 40.800 -0.016 0.000 0.954 78 D HN 0.239 nan 8.370 nan 0.000 0.455 79 C N 1.120 120.434 119.300 0.024 0.000 2.450 79 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 79 C C 2.467 177.484 174.990 0.044 0.000 1.335 79 C CA 0.098 59.137 59.018 0.034 0.000 1.749 79 C CB -0.475 27.284 27.740 0.032 0.000 1.963 79 C HN 0.338 nan 8.230 nan 0.000 0.501 80 E N 1.364 121.590 120.200 0.043 0.000 2.077 80 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 80 E C 2.082 178.724 176.600 0.070 0.000 0.989 80 E CA 1.157 57.586 56.400 0.049 0.000 0.800 80 E CB -0.295 29.431 29.700 0.043 0.000 0.746 80 E HN 0.676 nan 8.360 nan 0.000 0.452 81 K N 0.456 120.905 120.400 0.080 0.000 2.057 81 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 81 K C 2.423 179.126 176.600 0.172 0.000 1.050 81 K CA 0.751 57.116 56.287 0.130 0.000 0.935 81 K CB -0.148 32.407 32.500 0.092 0.000 0.715 81 K HN 0.075 nan 8.250 nan 0.000 0.439 82 L N 0.513 121.798 121.223 0.103 0.000 2.093 82 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 82 L C 2.747 179.682 176.870 0.109 0.000 1.085 82 L CA 1.189 56.090 54.840 0.102 0.000 0.755 82 L CB -0.639 41.456 42.059 0.060 0.000 0.904 82 L HN 0.278 nan 8.230 nan 0.000 0.435 83 T N -0.296 114.308 114.554 0.083 0.000 2.746 83 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 83 T C 2.017 176.749 174.700 0.053 0.000 1.039 83 T CA 1.454 63.593 62.100 0.064 0.000 1.142 83 T CB -0.040 68.857 68.868 0.049 0.000 0.866 83 T HN 0.249 nan 8.240 nan 0.000 0.444 84 R N -0.450 120.083 120.500 0.054 0.000 2.193 84 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 84 R C 1.793 178.009 176.300 -0.139 0.000 1.110 84 R CA 1.081 57.167 56.100 -0.023 0.000 0.988 84 R CB -0.160 30.134 30.300 -0.011 0.000 0.871 84 R HN 0.567 nan 8.270 nan 0.000 0.458 85 H N -1.112 117.971 119.070 0.022 0.000 2.520 85 H HA 0.153 4.709 4.556 -0.000 0.000 0.284 85 H C 0.913 176.249 175.328 0.014 0.000 1.037 85 H CA 0.634 56.694 56.048 0.020 0.000 1.168 85 H CB 1.037 30.814 29.762 0.025 0.000 1.497 85 H HN 0.431 nan 8.280 nan 0.000 0.547 86 G N 1.274 110.118 108.800 0.072 0.000 2.143 86 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 86 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 86 G C 0.579 175.507 174.900 0.047 0.000 0.991 86 G CA 0.222 45.347 45.100 0.043 0.000 0.689 86 G HN 0.639 nan 8.290 nan 0.000 0.522 87 A N -0.227 122.633 122.820 0.067 0.000 2.531 87 A HA 0.464 4.784 4.320 -0.000 0.000 0.236 87 A C 1.230 178.853 177.584 0.064 0.000 1.062 87 A CA 0.993 53.065 52.037 0.058 0.000 0.760 87 A CB 0.298 19.338 19.000 0.068 0.000 0.995 87 A HN 0.317 nan 8.150 nan 0.000 0.501 88 D N -0.084 120.355 120.400 0.065 0.000 2.301 88 D HA 0.147 4.786 4.640 -0.000 0.000 0.206 88 D C -0.150 176.281 176.300 0.219 0.000 0.979 88 D CA 0.842 54.915 54.000 0.122 0.000 0.874 88 D CB 0.349 41.183 40.800 0.058 0.000 0.968 88 D HN 0.367 nan 8.370 nan 0.000 0.510 89 L N 0.692 122.044 121.223 0.215 0.000 2.526 89 L HA 0.313 4.653 4.340 -0.000 0.000 0.263 89 L C -1.681 175.294 176.870 0.175 0.000 0.943 89 L CA -0.700 54.277 54.840 0.229 0.000 0.859 89 L CB 2.351 44.616 42.059 0.344 0.000 1.313 89 L HN -0.361 nan 8.230 nan 0.000 0.406 90 V N 4.975 124.978 119.914 0.148 0.000 2.398 90 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 90 V C -0.819 175.388 176.094 0.188 0.000 1.026 90 V CA -0.328 62.053 62.300 0.134 0.000 0.868 90 V CB 1.323 33.194 31.823 0.080 0.000 0.982 90 V HN 0.635 nan 8.190 nan 0.000 0.443 91 F N 5.095 125.060 119.950 0.024 0.000 2.375 91 F HA 0.755 5.282 4.527 -0.000 0.000 0.361 91 F C 0.227 176.028 175.800 0.002 0.000 1.117 91 F CA -1.256 56.745 58.000 0.001 0.000 1.037 91 F CB 1.169 40.163 39.000 -0.010 0.000 1.192 91 F HN 0.494 nan 8.300 nan 0.000 0.452 92 A N 8.751 131.294 122.820 -0.461 0.000 2.978 92 A HA 0.527 4.847 4.320 -0.000 0.000 0.341 92 A C -2.883 174.431 177.584 -0.450 0.000 1.105 92 A CA -1.243 50.576 52.037 -0.364 0.000 0.819 92 A CB -0.318 18.610 19.000 -0.119 0.000 1.080 92 A HN 0.473 nan 8.150 nan 0.000 0.476 93 P HA 0.504 nan 4.420 nan 0.000 0.278 93 P C -0.055 177.131 177.300 -0.190 0.000 1.258 93 P CA -0.205 62.568 63.100 -0.546 0.000 0.811 93 P CB 1.463 32.653 31.700 -0.850 0.000 1.063 94 A N 1.101 123.855 122.820 -0.111 0.000 2.354 94 A HA 0.464 4.784 4.320 -0.000 0.000 0.269 94 A C 1.614 179.237 177.584 0.064 0.000 1.109 94 A CA 0.097 52.142 52.037 0.015 0.000 0.800 94 A CB -0.125 18.877 19.000 0.002 0.000 1.045 94 A HN 0.570 nan 8.150 nan 0.000 0.489 95 A N 2.289 125.256 122.820 0.246 0.000 1.978 95 A HA 0.066 4.386 4.320 -0.000 0.000 0.220 95 A C 2.283 179.952 177.584 0.142 0.000 1.170 95 A CA 2.377 54.601 52.037 0.311 0.000 0.636 95 A CB -0.863 18.300 19.000 0.272 0.000 0.810 95 A HN 1.698 nan 8.150 nan 0.000 0.448 96 A N -0.296 122.574 122.820 0.084 0.000 1.972 96 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 96 A C 1.689 179.284 177.584 0.019 0.000 1.169 96 A CA 1.844 53.917 52.037 0.060 0.000 0.635 96 A CB -0.408 18.617 19.000 0.041 0.000 0.810 96 A HN 0.460 nan 8.150 nan 0.000 0.446 97 D N -0.463 119.920 120.400 -0.029 0.000 2.249 97 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 97 D C 1.730 177.950 176.300 -0.134 0.000 0.962 97 D CA 0.523 54.485 54.000 -0.063 0.000 0.860 97 D CB -0.045 40.718 40.800 -0.062 0.000 0.955 97 D HN 0.341 nan 8.370 nan 0.000 0.505 98 I N -0.359 120.056 120.570 -0.259 0.000 2.480 98 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 98 I C 0.269 176.101 176.117 -0.475 0.000 1.124 98 I CA 0.926 61.922 61.300 -0.507 0.000 1.444 98 I CB -0.392 37.025 38.000 -0.971 0.000 1.098 98 I HN -0.036 nan 8.210 nan 0.000 0.428 99 Y N 1.658 121.961 120.300 0.005 0.000 2.495 99 Y HA 0.325 4.875 4.550 -0.000 0.000 0.362 99 Y C -1.424 174.485 175.900 0.015 0.000 0.956 99 Y CA -2.725 55.386 58.100 0.019 0.000 1.127 99 Y CB -0.345 38.137 38.460 0.036 0.000 1.173 99 Y HN 0.059 nan 8.280 nan 0.000 0.639 100 P HA -0.115 nan 4.420 nan 0.000 0.222 100 P C 1.078 178.423 177.300 0.074 0.000 1.147 100 P CA 1.288 64.433 63.100 0.076 0.000 0.790 100 P CB 0.454 32.178 31.700 0.040 0.000 0.780 101 A N -0.567 122.305 122.820 0.087 0.000 2.337 101 A HA 0.527 4.847 4.320 -0.000 0.000 0.227 101 A C 1.068 178.686 177.584 0.057 0.000 1.259 101 A CA 0.425 52.501 52.037 0.064 0.000 0.870 101 A CB -1.003 18.033 19.000 0.059 0.000 0.927 101 A HN 0.388 nan 8.150 nan 0.000 0.497 102 G N -1.413 107.430 108.800 0.071 0.000 2.796 102 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.571 102 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.571 102 G C 0.408 175.289 174.900 -0.031 0.000 1.370 102 G CA -0.222 44.895 45.100 0.028 0.000 0.856 102 G HN 0.475 nan 8.290 nan 0.000 0.538 103 L N -0.276 120.888 121.223 -0.097 0.000 2.298 103 L HA 0.219 4.559 4.340 -0.000 0.000 0.209 103 L C 2.668 179.460 176.870 -0.131 0.000 1.084 103 L CA 1.393 56.109 54.840 -0.206 0.000 0.816 103 L CB -0.304 41.612 42.059 -0.238 0.000 0.967 103 L HN 0.871 nan 8.230 nan 0.000 0.460 104 E N 0.833 120.990 120.200 -0.071 0.000 2.072 104 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 104 E C 1.371 177.969 176.600 -0.002 0.000 0.985 104 E CA 1.093 57.468 56.400 -0.042 0.000 0.801 104 E CB 0.328 30.014 29.700 -0.024 0.000 0.750 104 E HN 0.122 nan 8.360 nan 0.000 0.452 105 K N 0.754 121.161 120.400 0.013 0.000 2.373 105 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 105 K C -0.080 176.559 176.600 0.065 0.000 1.025 105 K CA -0.112 56.203 56.287 0.046 0.000 1.115 105 K CB 0.564 33.085 32.500 0.034 0.000 0.858 105 K HN 0.126 nan 8.250 nan 0.000 0.525 106 Q N 1.628 121.462 119.800 0.057 0.000 2.274 106 Q HA 0.005 4.345 4.340 -0.000 0.000 0.280 106 Q C -0.692 175.399 176.000 0.151 0.000 1.047 106 Q CA 0.582 56.440 55.803 0.091 0.000 0.907 106 Q CB 0.358 29.115 28.738 0.031 0.000 1.171 106 Q HN 0.021 nan 8.270 nan 0.000 0.381 107 T N 5.753 120.371 114.554 0.106 0.000 2.891 107 T HA 0.158 4.508 4.350 -0.000 0.000 0.296 107 T C -0.514 174.256 174.700 0.117 0.000 1.025 107 T CA 0.737 62.861 62.100 0.040 0.000 1.149 107 T CB -0.359 68.513 68.868 0.007 0.000 1.007 107 T HN 0.539 nan 8.240 nan 0.000 0.528 108 Y N -0.221 120.094 120.300 0.026 0.000 2.605 108 Y HA 0.783 5.333 4.550 -0.000 0.000 0.343 108 Y C -1.114 174.804 175.900 0.029 0.000 1.036 108 Y CA -1.720 56.394 58.100 0.025 0.000 1.065 108 Y CB 0.982 39.443 38.460 0.001 0.000 1.288 108 Y HN 0.275 nan 8.280 nan 0.000 0.481 109 V N 1.914 121.972 119.914 0.240 0.000 2.448 109 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 109 V C -1.289 174.932 176.094 0.212 0.000 1.025 109 V CA -0.379 62.015 62.300 0.157 0.000 0.859 109 V CB 1.300 33.191 31.823 0.113 0.000 0.988 109 V HN 0.846 nan 8.190 nan 0.000 0.431 110 D N 2.994 123.510 120.400 0.193 0.000 2.646 110 D HA 0.572 5.212 4.640 -0.000 0.000 0.245 110 D C -1.088 175.266 176.300 0.091 0.000 1.099 110 D CA -0.290 53.804 54.000 0.158 0.000 0.849 110 D CB 2.429 43.351 40.800 0.203 0.000 1.448 110 D HN 0.268 nan 8.370 nan 0.000 0.489 111 V N 5.199 125.149 119.914 0.059 0.000 2.294 111 V HA 0.392 4.512 4.120 -0.000 0.000 0.272 111 V C -2.042 174.060 176.094 0.013 0.000 1.027 111 V CA -1.604 60.710 62.300 0.023 0.000 0.823 111 V CB 1.028 32.843 31.823 -0.012 0.000 1.030 111 V HN 0.543 nan 8.190 nan 0.000 0.457 112 P HA 0.226 nan 4.420 nan 0.000 0.267 112 P C 0.806 178.103 177.300 -0.005 0.000 1.200 112 P CA 1.266 64.375 63.100 0.015 0.000 0.772 112 P CB 0.994 32.704 31.700 0.016 0.000 0.855 113 A N 2.081 124.900 122.820 -0.003 0.000 1.470 113 A HA -0.295 4.025 4.320 -0.000 0.000 0.224 113 A C 1.624 179.182 177.584 -0.044 0.000 0.453 113 A CA 1.672 53.699 52.037 -0.017 0.000 1.102 113 A CB -2.632 16.356 19.000 -0.020 0.000 1.462 113 A HN 0.496 nan 8.150 nan 0.000 0.719 114 L N 1.133 122.312 121.223 -0.073 0.000 2.191 114 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 114 L C 2.752 179.505 176.870 -0.195 0.000 1.103 114 L CA 2.123 56.875 54.840 -0.146 0.000 0.769 114 L CB -0.248 41.705 42.059 -0.176 0.000 0.908 114 L HN 0.922 nan 8.230 nan 0.000 0.438 115 S N -2.636 113.016 115.700 -0.079 0.000 2.489 115 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 115 S C 1.535 176.240 174.600 0.176 0.000 0.995 115 S CA 0.848 59.080 58.200 0.052 0.000 0.934 115 S CB -0.272 62.996 63.200 0.113 0.000 0.771 115 S HN 0.535 nan 8.310 nan 0.000 0.522 116 T N -0.178 114.424 114.554 0.080 0.000 3.043 116 T HA 0.448 4.798 4.350 -0.000 0.000 0.272 116 T C 0.565 175.297 174.700 0.054 0.000 0.990 116 T CA -0.514 61.638 62.100 0.087 0.000 0.897 116 T CB -0.575 68.325 68.868 0.054 0.000 1.111 116 T HN 0.603 nan 8.240 nan 0.000 0.529 117 I N -0.263 120.315 120.570 0.013 0.000 2.918 117 I HA 0.601 4.770 4.170 -0.000 0.000 0.316 117 I C 0.841 176.934 176.117 -0.040 0.000 1.001 117 I CA -1.429 59.852 61.300 -0.030 0.000 1.142 117 I CB 0.729 38.683 38.000 -0.077 0.000 1.356 117 I HN 0.057 nan 8.210 nan 0.000 0.524 118 L N -0.824 120.320 121.223 -0.130 0.000 5.891 118 L HA -0.356 3.984 4.340 -0.000 0.000 0.053 118 L C 1.992 178.868 176.870 0.010 0.000 2.528 118 L CA 1.591 56.310 54.840 -0.202 0.000 1.612 118 L CB -1.389 40.475 42.059 -0.325 0.000 2.817 118 L HN 0.899 nan 8.230 nan 0.000 0.990 119 E N 0.335 120.593 120.200 0.096 0.000 2.160 119 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 119 E C 1.782 178.517 176.600 0.226 0.000 0.991 119 E CA 1.468 57.977 56.400 0.182 0.000 0.810 119 E CB -0.225 29.644 29.700 0.281 0.000 0.742 119 E HN 0.663 nan 8.360 nan 0.000 0.466 120 G N 0.296 109.321 108.800 0.376 0.000 2.448 120 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 120 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 120 G C 1.572 176.569 174.900 0.162 0.000 1.135 120 G CA 0.644 45.960 45.100 0.360 0.000 0.784 120 G HN 0.375 nan 8.290 nan 0.000 0.543 121 A N 1.426 124.311 122.820 0.109 0.000 1.908 121 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 121 A C 2.652 180.275 177.584 0.065 0.000 1.181 121 A CA 2.436 54.517 52.037 0.073 0.000 0.627 121 A CB -0.569 18.467 19.000 0.060 0.000 0.818 121 A HN 0.543 nan 8.150 nan 0.000 0.445 122 S N -1.025 114.714 115.700 0.065 0.000 2.527 122 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 122 S C 0.952 175.569 174.600 0.028 0.000 0.985 122 S CA 0.134 58.364 58.200 0.050 0.000 0.921 122 S CB 0.035 63.271 63.200 0.060 0.000 0.772 122 S HN 0.535 nan 8.310 nan 0.000 0.529 123 R N 1.766 122.278 120.500 0.020 0.000 2.868 123 R HA 0.334 4.674 4.340 -0.000 0.000 0.289 123 R C -3.123 173.195 176.300 0.031 0.000 1.443 123 R CA -1.901 54.195 56.100 -0.007 0.000 1.651 123 R CB 0.457 30.690 30.300 -0.111 0.000 1.242 123 R HN 0.189 nan 8.270 nan 0.000 0.621 124 P HA -0.079 nan 4.420 nan 0.000 0.260 124 P C 0.916 178.224 177.300 0.014 0.000 1.172 124 P CA 1.324 64.441 63.100 0.027 0.000 0.760 124 P CB 0.723 32.431 31.700 0.014 0.000 0.773 125 G N 2.353 111.157 108.800 0.006 0.000 2.225 125 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 125 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 125 G C 1.094 175.971 174.900 -0.038 0.000 0.988 125 G CA 0.717 45.794 45.100 -0.038 0.000 0.625 125 G HN 0.657 nan 8.290 nan 0.000 0.527 126 H N -0.082 118.916 119.070 -0.119 0.000 2.293 126 H HA 0.121 4.677 4.556 -0.000 0.000 0.300 126 H C 2.283 177.475 175.328 -0.228 0.000 1.082 126 H CA 2.442 58.356 56.048 -0.224 0.000 1.308 126 H CB -0.360 29.163 29.762 -0.399 0.000 1.375 126 H HN 0.410 nan 8.280 nan 0.000 0.495 127 F N 0.512 120.397 119.950 -0.109 0.000 2.259 127 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 127 F C 2.844 178.565 175.800 -0.132 0.000 1.088 127 F CA 1.125 59.027 58.000 -0.163 0.000 1.358 127 F CB -0.473 38.513 39.000 -0.022 0.000 1.040 127 F HN 0.155 nan 8.300 nan 0.000 0.505 128 R N 0.636 121.168 120.500 0.053 0.000 2.103 128 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 128 R C 2.428 178.708 176.300 -0.034 0.000 1.142 128 R CA 1.716 57.818 56.100 0.003 0.000 0.960 128 R CB -0.969 29.281 30.300 -0.084 0.000 0.858 128 R HN 0.369 nan 8.270 nan 0.000 0.439 129 G N -0.132 108.600 108.800 -0.112 0.000 2.408 129 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 129 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 129 G C 1.385 176.233 174.900 -0.087 0.000 1.150 129 G CA 0.803 45.831 45.100 -0.121 0.000 0.776 129 G HN 0.235 nan 8.290 nan 0.000 0.542 130 V N 1.919 121.750 119.914 -0.138 0.000 2.283 130 V HA -0.182 3.938 4.120 -0.000 0.000 0.243 130 V C 3.245 179.322 176.094 -0.030 0.000 1.039 130 V CA 2.305 64.559 62.300 -0.076 0.000 1.016 130 V CB -0.669 31.121 31.823 -0.055 0.000 0.650 130 V HN 0.574 nan 8.190 nan 0.000 0.449 131 S N -0.223 115.473 115.700 -0.006 0.000 2.382 131 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 131 S C 1.908 176.506 174.600 -0.003 0.000 1.027 131 S CA 1.944 60.133 58.200 -0.018 0.000 0.991 131 S CB -0.891 62.321 63.200 0.020 0.000 0.823 131 S HN 0.592 nan 8.310 nan 0.000 0.469 132 T N 2.472 117.053 114.554 0.044 0.000 2.701 132 T HA 0.054 4.404 4.350 -0.000 0.000 0.263 132 T C 1.715 176.460 174.700 0.075 0.000 1.040 132 T CA 1.290 63.444 62.100 0.091 0.000 1.147 132 T CB -0.505 68.447 68.868 0.141 0.000 0.865 132 T HN 0.336 nan 8.240 nan 0.000 0.426 133 I N 1.268 121.890 120.570 0.085 0.000 2.226 133 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 133 I C 2.270 178.358 176.117 -0.048 0.000 1.100 133 I CA 0.997 62.347 61.300 0.083 0.000 1.374 133 I CB -0.441 37.666 38.000 0.179 0.000 1.057 133 I HN 0.028 nan 8.210 nan 0.000 0.413 134 V N -0.369 119.462 119.914 -0.138 0.000 2.343 134 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 134 V C 2.669 178.359 176.094 -0.675 0.000 1.051 134 V CA 1.979 64.035 62.300 -0.407 0.000 1.036 134 V CB -1.087 30.473 31.823 -0.438 0.000 0.654 134 V HN 0.577 nan 8.190 nan 0.000 0.451 135 S N -0.380 115.098 115.700 -0.369 0.000 2.359 135 S HA -0.321 4.149 4.470 -0.000 0.000 0.224 135 S C 2.147 176.732 174.600 -0.025 0.000 1.035 135 S CA 2.371 60.473 58.200 -0.163 0.000 1.018 135 S CB -0.300 62.958 63.200 0.096 0.000 0.876 135 S HN 0.613 nan 8.310 nan 0.000 0.448 136 K N 0.373 120.763 120.400 -0.017 0.000 2.026 136 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 136 K C 2.176 178.780 176.600 0.006 0.000 1.048 136 K CA 1.627 57.923 56.287 0.015 0.000 0.929 136 K CB -0.353 32.146 32.500 -0.002 0.000 0.713 136 K HN 0.424 nan 8.250 nan 0.000 0.439 137 L N 0.227 121.431 121.223 -0.032 0.000 2.079 137 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 137 L C 2.383 179.340 176.870 0.145 0.000 1.081 137 L CA 0.971 55.827 54.840 0.026 0.000 0.752 137 L CB -0.523 41.550 42.059 0.023 0.000 0.896 137 L HN 0.173 nan 8.230 nan 0.000 0.433 138 F N 0.643 120.562 119.950 -0.051 0.000 2.134 138 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 138 F C 2.477 178.278 175.800 0.002 0.000 1.097 138 F CA 0.952 58.888 58.000 -0.107 0.000 1.264 138 F CB -1.116 37.626 39.000 -0.430 0.000 1.001 138 F HN 0.202 nan 8.300 nan 0.000 0.479 139 N N 0.362 119.210 118.700 0.248 0.000 2.171 139 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 139 N C 2.127 177.688 175.510 0.084 0.000 1.021 139 N CA 0.840 54.000 53.050 0.185 0.000 0.854 139 N CB -0.718 37.867 38.487 0.163 0.000 0.994 139 N HN 0.258 nan 8.380 nan 0.000 0.426 140 L N 0.180 121.424 121.223 0.035 0.000 2.093 140 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 140 L C 1.741 178.573 176.870 -0.065 0.000 1.085 140 L CA 1.047 55.854 54.840 -0.055 0.000 0.755 140 L CB -0.124 41.855 42.059 -0.133 0.000 0.904 140 L HN 0.091 nan 8.230 nan 0.000 0.435 141 I N -2.057 118.511 120.570 -0.003 0.000 4.139 141 I HA -0.015 4.155 4.170 -0.000 0.000 0.320 141 I C 0.396 176.545 176.117 0.054 0.000 1.290 141 I CA 0.055 61.363 61.300 0.013 0.000 1.253 141 I CB 0.378 38.398 38.000 0.034 0.000 1.122 141 I HN 0.176 nan 8.210 nan 0.000 0.421 142 Q N 1.249 121.087 119.800 0.063 0.000 2.452 142 Q HA -0.156 4.184 4.340 -0.000 0.000 0.318 142 Q C -2.171 173.834 176.000 0.008 0.000 1.386 142 Q CA -0.238 55.593 55.803 0.047 0.000 0.872 142 Q CB -1.507 27.261 28.738 0.051 0.000 1.151 142 Q HN 0.334 nan 8.270 nan 0.000 0.417 143 P HA 0.003 nan 4.420 nan 0.000 0.274 143 P C -0.003 177.229 177.300 -0.114 0.000 1.231 143 P CA 0.000 63.059 63.100 -0.069 0.000 0.790 143 P CB 0.703 32.358 31.700 -0.075 0.000 0.951 144 D N 0.124 120.472 120.400 -0.087 0.000 2.305 144 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 144 D C 0.325 176.567 176.300 -0.095 0.000 0.974 144 D CA 1.004 54.955 54.000 -0.083 0.000 0.871 144 D CB 0.523 41.288 40.800 -0.059 0.000 0.947 144 D HN 0.132 nan 8.370 nan 0.000 0.516 145 V N 0.243 120.100 119.914 -0.095 0.000 2.888 145 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 145 V C -0.975 175.083 176.094 -0.061 0.000 1.114 145 V CA -1.046 61.213 62.300 -0.068 0.000 0.940 145 V CB 2.237 34.032 31.823 -0.046 0.000 1.021 145 V HN 0.069 nan 8.190 nan 0.000 0.426 146 A N 2.415 125.229 122.820 -0.009 0.000 2.427 146 A HA 0.754 5.074 4.320 -0.000 0.000 0.298 146 A C -0.899 176.711 177.584 0.043 0.000 1.036 146 A CA -0.369 51.689 52.037 0.034 0.000 0.701 146 A CB 1.437 20.578 19.000 0.234 0.000 1.250 146 A HN 0.838 nan 8.150 nan 0.000 0.412 147 C N 1.731 120.940 119.300 -0.152 0.000 2.319 147 C HA 0.824 5.284 4.460 -0.000 0.000 0.335 147 C C -0.465 174.295 174.990 -0.383 0.000 1.274 147 C CA -0.307 58.640 59.018 -0.118 0.000 1.806 147 C CB -0.907 26.786 27.740 -0.079 0.000 2.329 147 C HN 0.654 nan 8.230 nan 0.000 0.524 148 F N 0.696 120.678 119.950 0.053 0.000 2.588 148 F HA 0.601 5.128 4.527 -0.000 0.000 0.314 148 F C 0.812 176.638 175.800 0.044 0.000 1.069 148 F CA -0.333 57.699 58.000 0.053 0.000 0.931 148 F CB 1.286 40.309 39.000 0.040 0.000 1.260 148 F HN 0.718 nan 8.300 nan 0.000 0.465 149 G N 0.830 109.760 108.800 0.216 0.000 2.403 149 G HA2 0.219 4.179 3.960 -0.000 0.000 0.259 149 G HA3 0.219 4.179 3.960 -0.000 0.000 0.259 149 G C 0.378 175.371 174.900 0.154 0.000 1.244 149 G CA -0.317 44.871 45.100 0.147 0.000 0.849 149 G HN 0.864 nan 8.290 nan 0.000 0.532 150 E N 0.986 121.275 120.200 0.149 0.000 2.265 150 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 150 E C 2.110 178.840 176.600 0.218 0.000 0.996 150 E CA 0.782 57.303 56.400 0.202 0.000 0.832 150 E CB 0.150 29.987 29.700 0.228 0.000 0.756 150 E HN 0.563 nan 8.360 nan 0.000 0.491 151 K N 1.615 122.107 120.400 0.153 0.000 2.089 151 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 151 K C -0.245 176.445 176.600 0.149 0.000 1.048 151 K CA 1.555 57.918 56.287 0.127 0.000 0.926 151 K CB 0.027 32.583 32.500 0.092 0.000 0.714 151 K HN -0.026 nan 8.250 nan 0.000 0.448 152 D N -0.255 120.242 120.400 0.161 0.000 2.518 152 D HA 0.077 4.717 4.640 -0.000 0.000 0.230 152 D C -0.204 176.183 176.300 0.145 0.000 1.138 152 D CA -0.214 53.891 54.000 0.174 0.000 0.964 152 D CB 0.314 41.231 40.800 0.195 0.000 1.011 152 D HN 0.154 nan 8.370 nan 0.000 0.517 153 Y N 1.513 121.858 120.300 0.075 0.000 2.242 153 Y HA -0.231 4.319 4.550 -0.000 0.000 0.291 153 Y C 2.233 178.132 175.900 -0.002 0.000 1.137 153 Y CA 1.628 59.752 58.100 0.040 0.000 1.181 153 Y CB 0.257 38.734 38.460 0.028 0.000 0.989 153 Y HN 0.280 nan 8.280 nan 0.000 0.527 154 Q N -0.024 119.819 119.800 0.072 0.000 2.079 154 Q HA -0.290 4.049 4.340 -0.000 0.000 0.200 154 Q C 2.405 178.246 176.000 -0.264 0.000 0.974 154 Q CA 1.899 57.640 55.803 -0.103 0.000 0.840 154 Q CB -0.221 28.471 28.738 -0.078 0.000 0.898 154 Q HN 0.663 nan 8.270 nan 0.000 0.430 155 Q N -0.041 119.726 119.800 -0.054 0.000 2.061 155 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 155 Q C 2.109 177.963 176.000 -0.243 0.000 0.984 155 Q CA 1.672 57.454 55.803 -0.034 0.000 0.846 155 Q CB -0.251 28.592 28.738 0.176 0.000 0.902 155 Q HN 0.458 nan 8.270 nan 0.000 0.421 156 L N 0.786 121.843 121.223 -0.276 0.000 1.989 156 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 156 L C 2.312 178.938 176.870 -0.407 0.000 1.071 156 L CA 2.472 57.084 54.840 -0.381 0.000 0.749 156 L CB -1.046 40.800 42.059 -0.355 0.000 0.890 156 L HN 0.298 nan 8.230 nan 0.000 0.431 157 A N -0.761 121.781 122.820 -0.463 0.000 1.940 157 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 157 A C 2.301 179.737 177.584 -0.247 0.000 1.176 157 A CA 1.994 53.841 52.037 -0.317 0.000 0.631 157 A CB -1.037 17.821 19.000 -0.236 0.000 0.814 157 A HN 0.555 nan 8.150 nan 0.000 0.446 158 L N -0.487 120.560 121.223 -0.295 0.000 2.027 158 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 158 L C 2.088 178.837 176.870 -0.202 0.000 1.074 158 L CA 1.599 56.283 54.840 -0.261 0.000 0.745 158 L CB -0.206 41.653 42.059 -0.333 0.000 0.898 158 L HN 0.307 nan 8.230 nan 0.000 0.433 159 I N -0.399 120.007 120.570 -0.273 0.000 2.353 159 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 159 I C 2.662 178.694 176.117 -0.142 0.000 1.119 159 I CA 1.173 62.312 61.300 -0.268 0.000 1.417 159 I CB -1.199 36.451 38.000 -0.583 0.000 1.078 159 I HN 0.334 nan 8.210 nan 0.000 0.421 160 R N 0.773 121.179 120.500 -0.157 0.000 2.091 160 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 160 R C 2.247 178.530 176.300 -0.029 0.000 1.136 160 R CA 1.554 57.611 56.100 -0.073 0.000 0.959 160 R CB -0.258 29.992 30.300 -0.083 0.000 0.856 160 R HN 0.141 nan 8.270 nan 0.000 0.437 161 K N 1.120 121.490 120.400 -0.049 0.000 2.057 161 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 161 K C 1.983 178.594 176.600 0.018 0.000 1.050 161 K CA 1.399 57.673 56.287 -0.021 0.000 0.935 161 K CB -0.221 32.253 32.500 -0.043 0.000 0.715 161 K HN 0.064 nan 8.250 nan 0.000 0.439 162 M N -0.203 119.413 119.600 0.025 0.000 2.080 162 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 162 M C 1.616 178.027 176.300 0.185 0.000 1.068 162 M CA 1.721 57.076 55.300 0.090 0.000 1.109 162 M CB -0.043 32.605 32.600 0.080 0.000 1.342 162 M HN 0.046 nan 8.290 nan 0.000 0.405 163 V N 0.812 120.842 119.914 0.192 0.000 2.343 163 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 163 V C 2.696 178.890 176.094 0.168 0.000 1.051 163 V CA 1.910 64.375 62.300 0.274 0.000 1.036 163 V CB -1.288 30.643 31.823 0.180 0.000 0.654 163 V HN 0.667 nan 8.190 nan 0.000 0.451 164 A N -0.177 122.697 122.820 0.090 0.000 1.898 164 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 164 A C 1.964 179.573 177.584 0.041 0.000 1.181 164 A CA 2.001 54.069 52.037 0.052 0.000 0.620 164 A CB -0.587 18.430 19.000 0.028 0.000 0.819 164 A HN 0.533 nan 8.150 nan 0.000 0.442 165 D N -0.848 119.579 120.400 0.045 0.000 2.183 165 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 165 D C 1.512 177.820 176.300 0.014 0.000 0.969 165 D CA 0.913 54.929 54.000 0.026 0.000 0.842 165 D CB -0.114 40.702 40.800 0.027 0.000 0.957 165 D HN 0.261 nan 8.370 nan 0.000 0.484 166 M N -0.911 118.709 119.600 0.033 0.000 2.371 166 M HA 0.254 4.734 4.480 -0.000 0.000 0.246 166 M C 0.975 177.162 176.300 -0.187 0.000 1.103 166 M CA 0.117 55.387 55.300 -0.052 0.000 1.010 166 M CB 0.139 32.741 32.600 0.004 0.000 1.457 166 M HN 0.066 nan 8.290 nan 0.000 0.486 167 G N 0.880 109.625 108.800 -0.091 0.000 2.176 167 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 167 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 167 G C -0.437 174.386 174.900 -0.129 0.000 1.024 167 G CA -0.166 44.872 45.100 -0.103 0.000 0.755 167 G HN 0.437 nan 8.290 nan 0.000 0.507 168 Y N 0.493 120.801 120.300 0.013 0.000 2.465 168 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 168 Y C 0.929 176.797 175.900 -0.053 0.000 1.102 168 Y CA -0.480 57.609 58.100 -0.018 0.000 1.358 168 Y CB 0.996 39.450 38.460 -0.010 0.000 1.213 168 Y HN 0.135 nan 8.280 nan 0.000 0.525 169 D N 4.960 125.419 120.400 0.099 0.000 2.619 169 D HA 0.273 4.913 4.640 -0.000 0.000 0.224 169 D C -0.929 175.359 176.300 -0.020 0.000 1.133 169 D CA 0.231 54.247 54.000 0.026 0.000 1.017 169 D CB -0.741 40.065 40.800 0.010 0.000 1.077 169 D HN 0.400 nan 8.370 nan 0.000 0.503 170 I N 1.541 122.083 120.570 -0.047 0.000 2.569 170 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 170 I C -0.149 175.920 176.117 -0.081 0.000 1.088 170 I CA -1.190 60.027 61.300 -0.138 0.000 1.047 170 I CB 1.919 39.678 38.000 -0.402 0.000 1.237 170 I HN -0.059 nan 8.210 nan 0.000 0.421 171 N N 7.165 125.829 118.700 -0.059 0.000 2.411 171 N HA 0.237 4.977 4.740 -0.000 0.000 0.259 171 N C -0.857 174.660 175.510 0.011 0.000 1.103 171 N CA -0.220 52.820 53.050 -0.017 0.000 0.954 171 N CB 0.649 39.129 38.487 -0.012 0.000 1.085 171 N HN 0.348 nan 8.380 nan 0.000 0.485 172 I N 4.598 125.195 120.570 0.046 0.000 2.301 172 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 172 I C -0.171 176.015 176.117 0.114 0.000 1.046 172 I CA -0.663 60.710 61.300 0.122 0.000 1.282 172 I CB 0.531 38.593 38.000 0.104 0.000 1.409 172 I HN 0.187 nan 8.210 nan 0.000 0.484 173 V N 6.171 126.171 119.914 0.144 0.000 2.350 173 V HA 0.482 4.602 4.120 -0.000 0.000 0.276 173 V C 0.860 177.039 176.094 0.142 0.000 1.028 173 V CA -0.675 61.689 62.300 0.107 0.000 0.860 173 V CB 1.306 33.168 31.823 0.066 0.000 0.990 173 V HN 0.887 nan 8.190 nan 0.000 0.453 174 G N 4.117 112.985 108.800 0.114 0.000 2.333 174 G HA2 0.498 4.458 3.960 -0.000 0.000 0.290 174 G HA3 0.498 4.458 3.960 -0.000 0.000 0.290 174 G C -0.551 174.412 174.900 0.104 0.000 1.150 174 G CA -0.248 44.923 45.100 0.119 0.000 0.895 174 G HN 0.546 nan 8.290 nan 0.000 0.444 175 V N 5.382 125.360 119.914 0.106 0.000 2.394 175 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 175 V C -1.829 174.318 176.094 0.089 0.000 1.031 175 V CA -1.650 60.700 62.300 0.082 0.000 0.881 175 V CB 1.805 33.665 31.823 0.061 0.000 0.982 175 V HN 0.556 nan 8.190 nan 0.000 0.451 176 P HA 0.036 nan 4.420 nan 0.000 0.266 176 P C 0.153 177.503 177.300 0.083 0.000 1.193 176 P CA 0.294 63.448 63.100 0.090 0.000 0.770 176 P CB 0.214 31.959 31.700 0.075 0.000 0.836 177 T N 2.168 116.779 114.554 0.095 0.000 2.928 177 T HA 0.099 4.449 4.350 -0.000 0.000 0.305 177 T C 0.338 175.077 174.700 0.066 0.000 1.035 177 T CA -0.149 61.997 62.100 0.077 0.000 1.145 177 T CB 0.035 68.951 68.868 0.080 0.000 0.963 177 T HN 0.038 nan 8.240 nan 0.000 0.545 178 V N 5.544 125.483 119.914 0.042 0.000 2.530 178 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 178 V C 0.625 176.730 176.094 0.019 0.000 1.048 178 V CA -0.218 62.102 62.300 0.032 0.000 0.997 178 V CB 0.697 32.534 31.823 0.023 0.000 0.987 178 V HN 0.721 nan 8.190 nan 0.000 0.477 179 R N 2.788 123.311 120.500 0.039 0.000 2.740 179 R HA 0.750 5.090 4.340 -0.000 0.000 0.282 179 R C -0.146 176.172 176.300 0.030 0.000 0.969 179 R CA -0.624 55.501 56.100 0.042 0.000 0.918 179 R CB 1.961 32.329 30.300 0.112 0.000 1.175 179 R HN 0.810 nan 8.270 nan 0.000 0.464 180 A N 1.502 124.330 122.820 0.013 0.000 2.429 180 A HA 0.004 4.324 4.320 -0.000 0.000 0.242 180 A C 1.107 178.716 177.584 0.041 0.000 1.088 180 A CA 0.091 52.137 52.037 0.015 0.000 0.784 180 A CB 0.275 19.275 19.000 -0.000 0.000 1.038 180 A HN 0.928 nan 8.150 nan 0.000 0.501 181 K N -0.394 120.027 120.400 0.035 0.000 2.209 181 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 181 K C 0.926 177.562 176.600 0.059 0.000 1.048 181 K CA 1.679 57.992 56.287 0.044 0.000 0.940 181 K CB -0.116 32.402 32.500 0.031 0.000 0.729 181 K HN 0.749 nan 8.250 nan 0.000 0.451 182 D N -0.494 119.936 120.400 0.051 0.000 2.172 182 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 182 D C 1.366 177.724 176.300 0.098 0.000 0.999 182 D CA 1.879 55.914 54.000 0.059 0.000 0.856 182 D CB -0.021 40.798 40.800 0.033 0.000 0.934 182 D HN 0.578 nan 8.370 nan 0.000 0.453 183 G N -0.633 108.237 108.800 0.118 0.000 2.238 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 183 G C 0.221 175.141 174.900 0.034 0.000 0.996 183 G CA 0.205 45.413 45.100 0.180 0.000 0.632 183 G HN 0.368 nan 8.290 nan 0.000 0.503 184 L N 2.409 123.631 121.223 -0.001 0.000 2.499 184 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 184 L C 0.955 177.802 176.870 -0.039 0.000 1.195 184 L CA 0.406 55.222 54.840 -0.041 0.000 0.882 184 L CB 0.519 42.560 42.059 -0.030 0.000 1.133 184 L HN 0.949 nan 8.230 nan 0.000 0.483 185 A N 6.398 129.181 122.820 -0.062 0.000 2.450 185 A HA 0.339 4.659 4.320 -0.000 0.000 0.255 185 A C -0.069 177.456 177.584 -0.098 0.000 1.096 185 A CA -0.516 51.488 52.037 -0.056 0.000 0.778 185 A CB -0.240 18.729 19.000 -0.053 0.000 1.031 185 A HN 0.788 nan 8.150 nan 0.000 0.494 186 L N 2.272 123.414 121.223 -0.134 0.000 2.455 186 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 186 L C 0.739 177.400 176.870 -0.348 0.000 1.174 186 L CA 0.305 54.975 54.840 -0.284 0.000 0.869 186 L CB 0.755 42.587 42.059 -0.378 0.000 1.130 186 L HN 0.733 nan 8.230 nan 0.000 0.474 187 S N 0.840 116.320 115.700 -0.366 0.000 2.533 187 S HA 0.227 4.697 4.470 -0.000 0.000 0.271 187 S C 0.679 175.170 174.600 -0.182 0.000 1.143 187 S CA -0.562 57.514 58.200 -0.207 0.000 0.891 187 S CB 2.010 65.151 63.200 -0.097 0.000 1.105 187 S HN 0.626 nan 8.310 nan 0.000 0.468 188 S N 2.777 118.499 115.700 0.038 0.000 2.381 188 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 188 S C 1.939 176.369 174.600 -0.283 0.000 1.052 188 S CA 2.052 60.250 58.200 -0.003 0.000 1.068 188 S CB -0.409 62.833 63.200 0.070 0.000 0.918 188 S HN 0.807 nan 8.310 nan 0.000 0.448 189 R N 1.223 121.556 120.500 -0.277 0.000 2.328 189 R HA 0.083 4.423 4.340 -0.000 0.000 0.207 189 R C 1.042 177.077 176.300 -0.442 0.000 1.056 189 R CA 1.086 56.907 56.100 -0.464 0.000 1.016 189 R CB -0.525 29.680 30.300 -0.158 0.000 0.872 189 R HN 0.250 nan 8.270 nan 0.000 0.471 190 N N 1.479 119.998 118.700 -0.301 0.000 2.364 190 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 190 N C 1.730 177.109 175.510 -0.218 0.000 1.022 190 N CA 1.447 54.373 53.050 -0.207 0.000 0.883 190 N CB -0.403 37.986 38.487 -0.163 0.000 0.965 190 N HN 0.531 nan 8.380 nan 0.000 0.438 191 G N -0.775 107.809 108.800 -0.361 0.000 2.509 191 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 191 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 191 G C 0.531 175.410 174.900 -0.035 0.000 1.124 191 G CA 0.368 45.324 45.100 -0.240 0.000 0.776 191 G HN 0.319 nan 8.290 nan 0.000 0.547 192 Y N -0.233 120.060 120.300 -0.011 0.000 2.466 192 Y HA 0.399 4.949 4.550 -0.000 0.000 0.272 192 Y C 0.658 176.555 175.900 -0.006 0.000 1.169 192 Y CA -1.662 56.432 58.100 -0.009 0.000 1.285 192 Y CB -0.476 37.981 38.460 -0.005 0.000 1.078 192 Y HN -0.086 nan 8.280 nan 0.000 0.523 193 L N 0.588 121.859 121.223 0.080 0.000 2.417 193 L HA 0.228 4.567 4.340 -0.000 0.000 0.268 193 L C 1.167 178.054 176.870 0.029 0.000 1.158 193 L CA -0.546 54.316 54.840 0.036 0.000 0.819 193 L CB 0.191 42.245 42.059 -0.007 0.000 1.112 193 L HN 0.165 nan 8.230 nan 0.000 0.458 194 T N -2.137 112.424 114.554 0.011 0.000 2.754 194 T HA 0.126 4.476 4.350 -0.000 0.000 0.286 194 T C 0.999 175.694 174.700 -0.009 0.000 0.997 194 T CA -0.251 61.850 62.100 0.002 0.000 0.982 194 T CB 0.587 69.451 68.868 -0.007 0.000 1.027 194 T HN 0.699 nan 8.240 nan 0.000 0.529 195 E N 0.203 120.398 120.200 -0.009 0.000 2.051 195 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 195 E C 1.992 178.580 176.600 -0.020 0.000 0.991 195 E CA 1.463 57.856 56.400 -0.012 0.000 0.799 195 E CB -0.111 29.584 29.700 -0.008 0.000 0.748 195 E HN 0.805 nan 8.360 nan 0.000 0.449 196 E N 0.108 120.294 120.200 -0.024 0.000 2.153 196 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 196 E C 2.023 178.592 176.600 -0.051 0.000 0.988 196 E CA 0.912 57.292 56.400 -0.033 0.000 0.811 196 E CB 0.008 29.689 29.700 -0.033 0.000 0.746 196 E HN 0.376 nan 8.360 nan 0.000 0.466 197 E N 0.527 120.693 120.200 -0.056 0.000 2.072 197 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 197 E C 2.083 178.636 176.600 -0.077 0.000 0.982 197 E CA 0.488 56.836 56.400 -0.086 0.000 0.803 197 E CB -0.010 29.645 29.700 -0.074 0.000 0.755 197 E HN -0.070 nan 8.360 nan 0.000 0.453 198 R N 1.141 121.614 120.500 -0.046 0.000 2.170 198 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 198 R C 1.859 178.143 176.300 -0.027 0.000 1.145 198 R CA 1.424 57.504 56.100 -0.033 0.000 0.984 198 R CB -0.125 30.160 30.300 -0.025 0.000 0.869 198 R HN 0.099 nan 8.270 nan 0.000 0.455 199 Q N -0.555 119.227 119.800 -0.030 0.000 2.389 199 Q HA 0.097 4.437 4.340 -0.000 0.000 0.204 199 Q C 1.912 177.899 176.000 -0.022 0.000 0.944 199 Q CA 0.861 56.653 55.803 -0.019 0.000 0.908 199 Q CB 0.254 28.981 28.738 -0.017 0.000 1.002 199 Q HN 0.458 nan 8.270 nan 0.000 0.493 200 I N -0.176 120.361 120.570 -0.055 0.000 2.867 200 I HA -0.043 4.127 4.170 -0.000 0.000 0.265 200 I C 2.138 178.250 176.117 -0.008 0.000 1.162 200 I CA 0.523 61.780 61.300 -0.073 0.000 1.471 200 I CB -0.313 37.562 38.000 -0.207 0.000 1.123 200 I HN -0.030 nan 8.210 nan 0.000 0.440 201 A N 2.166 124.979 122.820 -0.012 0.000 1.940 201 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 201 A C -0.132 177.545 177.584 0.155 0.000 1.190 201 A CA 2.043 54.148 52.037 0.113 0.000 0.647 201 A CB -2.053 16.970 19.000 0.037 0.000 0.821 201 A HN 0.256 nan 8.150 nan 0.000 0.457 202 P HA -0.153 nan 4.420 nan 0.000 0.226 202 P C 1.305 178.615 177.300 0.016 0.000 1.146 202 P CA 1.032 64.148 63.100 0.027 0.000 0.773 202 P CB -0.082 31.638 31.700 0.034 0.000 0.772 203 Q N -1.267 118.600 119.800 0.111 0.000 2.172 203 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 203 Q C 2.027 177.981 176.000 -0.077 0.000 0.964 203 Q CA 0.802 56.660 55.803 0.092 0.000 0.855 203 Q CB -0.888 28.003 28.738 0.254 0.000 0.918 203 Q HN 0.275 nan 8.270 nan 0.000 0.444 204 L N 1.430 122.555 121.223 -0.163 0.000 1.971 204 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 204 L C 2.500 179.132 176.870 -0.396 0.000 1.072 204 L CA 2.500 57.092 54.840 -0.414 0.000 0.758 204 L CB -0.951 40.858 42.059 -0.418 0.000 0.889 204 L HN 0.259 nan 8.230 nan 0.000 0.433 205 S N -1.344 114.090 115.700 -0.443 0.000 2.370 205 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 205 S C 2.124 176.249 174.600 -0.791 0.000 1.033 205 S CA 1.434 59.128 58.200 -0.844 0.000 1.011 205 S CB -0.576 61.996 63.200 -1.047 0.000 0.852 205 S HN 0.400 nan 8.310 nan 0.000 0.457 206 K N 1.305 121.498 120.400 -0.344 0.000 2.025 206 K HA 0.172 4.491 4.320 -0.000 0.000 0.207 206 K C 1.971 178.542 176.600 -0.047 0.000 1.049 206 K CA 1.410 57.661 56.287 -0.060 0.000 0.933 206 K CB -0.604 31.918 32.500 0.036 0.000 0.714 206 K HN 0.483 nan 8.250 nan 0.000 0.438 207 I N 0.454 120.954 120.570 -0.115 0.000 2.163 207 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 207 I C 2.509 178.559 176.117 -0.111 0.000 1.085 207 I CA 1.479 62.718 61.300 -0.100 0.000 1.347 207 I CB -0.215 37.700 38.000 -0.142 0.000 1.044 207 I HN 0.328 nan 8.210 nan 0.000 0.408 208 M N -0.188 119.282 119.600 -0.218 0.000 2.108 208 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 208 M C 2.030 178.303 176.300 -0.045 0.000 1.066 208 M CA 2.014 57.190 55.300 -0.207 0.000 1.107 208 M CB -0.156 32.217 32.600 -0.378 0.000 1.356 208 M HN 0.279 nan 8.290 nan 0.000 0.406 209 W N 0.061 121.337 121.300 -0.040 0.000 2.518 209 W HA 0.139 4.799 4.660 -0.000 0.000 0.273 209 W C 2.587 179.091 176.519 -0.025 0.000 1.247 209 W CA 0.871 58.199 57.345 -0.030 0.000 1.288 209 W CB -1.168 28.279 29.460 -0.023 0.000 1.107 209 W HN 0.393 nan 8.180 nan 0.000 0.586 210 A N 0.480 123.407 122.820 0.178 0.000 1.908 210 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 210 A C 2.094 179.717 177.584 0.065 0.000 1.181 210 A CA 1.568 53.662 52.037 0.096 0.000 0.627 210 A CB -0.966 18.067 19.000 0.056 0.000 0.818 210 A HN 0.254 nan 8.150 nan 0.000 0.445 211 L N -0.813 120.441 121.223 0.051 0.000 2.027 211 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 211 L C 2.913 179.810 176.870 0.044 0.000 1.074 211 L CA 1.400 56.258 54.840 0.029 0.000 0.745 211 L CB -0.467 41.593 42.059 0.002 0.000 0.898 211 L HN 0.405 nan 8.230 nan 0.000 0.433 212 A N -0.313 122.553 122.820 0.077 0.000 1.903 212 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 212 A C 2.253 179.866 177.584 0.048 0.000 1.191 212 A CA 2.268 54.350 52.037 0.076 0.000 0.638 212 A CB -0.821 18.262 19.000 0.138 0.000 0.823 212 A HN 0.653 nan 8.150 nan 0.000 0.451 213 E N 0.040 120.271 120.200 0.051 0.000 2.106 213 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 213 E C 1.900 178.511 176.600 0.017 0.000 0.984 213 E CA 1.355 57.769 56.400 0.024 0.000 0.806 213 E CB -0.164 29.549 29.700 0.022 0.000 0.750 213 E HN 0.674 nan 8.360 nan 0.000 0.458 214 K N 0.092 120.505 120.400 0.021 0.000 2.032 214 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 214 K C 2.322 178.929 176.600 0.010 0.000 1.048 214 K CA 2.037 58.332 56.287 0.014 0.000 0.927 214 K CB -0.182 32.325 32.500 0.013 0.000 0.712 214 K HN 0.235 nan 8.250 nan 0.000 0.441 215 M N 0.206 119.813 119.600 0.013 0.000 2.229 215 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 215 M C 2.408 178.712 176.300 0.007 0.000 1.063 215 M CA 1.318 56.624 55.300 0.009 0.000 1.114 215 M CB -0.339 32.267 32.600 0.011 0.000 1.387 215 M HN 0.216 nan 8.290 nan 0.000 0.420 216 A N 0.462 123.286 122.820 0.007 0.000 1.972 216 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 216 A C 2.006 179.590 177.584 0.001 0.000 1.169 216 A CA 1.263 53.301 52.037 0.002 0.000 0.635 216 A CB -0.764 18.234 19.000 -0.002 0.000 0.810 216 A HN 0.482 nan 8.150 nan 0.000 0.446 217 L N -1.889 119.335 121.223 0.002 0.000 2.554 217 L HA 0.188 4.528 4.340 -0.000 0.000 0.226 217 L C 1.766 178.638 176.870 0.002 0.000 1.137 217 L CA 0.670 55.510 54.840 0.001 0.000 0.863 217 L CB 0.039 42.100 42.059 0.002 0.000 0.985 217 L HN 0.592 nan 8.230 nan 0.000 0.451 218 G N -0.470 108.332 108.800 0.003 0.000 2.255 218 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.196 218 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.196 218 G C 0.190 175.092 174.900 0.004 0.000 0.998 218 G CA -0.186 44.916 45.100 0.003 0.000 0.656 218 G HN 0.280 nan 8.290 nan 0.000 0.490 219 E N 0.941 121.144 120.200 0.004 0.000 2.529 219 E HA 0.380 4.730 4.350 -0.000 0.000 0.259 219 E C 1.381 177.984 176.600 0.005 0.000 0.966 219 E CA 0.420 56.822 56.400 0.004 0.000 0.937 219 E CB 0.346 30.049 29.700 0.005 0.000 0.923 219 E HN 0.271 nan 8.360 nan 0.000 0.468 220 R N 3.180 123.683 120.500 0.004 0.000 2.544 220 R HA 0.063 4.403 4.340 -0.000 0.000 0.303 220 R C -0.168 176.135 176.300 0.005 0.000 0.939 220 R CA -0.113 55.990 56.100 0.005 0.000 1.102 220 R CB 0.252 30.556 30.300 0.006 0.000 1.440 220 R HN 0.605 nan 8.270 nan 0.000 0.532 221 Q N 2.234 122.037 119.800 0.004 0.000 2.409 221 Q HA 0.086 4.426 4.340 -0.000 0.000 0.240 221 Q C 0.806 176.807 176.000 0.002 0.000 1.226 221 Q CA -0.059 55.746 55.803 0.003 0.000 0.895 221 Q CB 0.389 29.128 28.738 0.002 0.000 1.491 221 Q HN 0.029 nan 8.270 nan 0.000 0.509 222 I N 3.140 123.713 120.570 0.005 0.000 2.233 222 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 222 I C 1.661 177.778 176.117 -0.000 0.000 1.093 222 I CA 1.366 62.670 61.300 0.006 0.000 1.380 222 I CB -0.956 37.053 38.000 0.015 0.000 1.067 222 I HN 0.673 nan 8.210 nan 0.000 0.413 223 D N 1.234 121.635 120.400 0.002 0.000 2.218 223 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 223 D C 1.967 178.258 176.300 -0.014 0.000 0.976 223 D CA 1.317 55.314 54.000 -0.005 0.000 0.853 223 D CB -0.343 40.457 40.800 0.001 0.000 0.939 223 D HN 0.268 nan 8.370 nan 0.000 0.481 224 A N 0.469 123.283 122.820 -0.010 0.000 1.903 224 A HA 0.098 4.418 4.320 -0.000 0.000 0.213 224 A C 2.293 179.867 177.584 -0.016 0.000 1.185 224 A CA 0.576 52.606 52.037 -0.012 0.000 0.628 224 A CB -0.874 18.122 19.000 -0.006 0.000 0.830 224 A HN 0.236 nan 8.150 nan 0.000 0.446 225 L N -0.669 120.546 121.223 -0.014 0.000 2.034 225 L HA -0.272 4.068 4.340 -0.000 0.000 0.217 225 L C 2.392 179.243 176.870 -0.032 0.000 1.077 225 L CA 1.230 56.060 54.840 -0.018 0.000 0.769 225 L CB -0.611 41.441 42.059 -0.012 0.000 0.890 225 L HN 0.300 nan 8.230 nan 0.000 0.435 226 L N -0.662 120.537 121.223 -0.040 0.000 2.141 226 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 226 L C 2.483 179.314 176.870 -0.065 0.000 1.094 226 L CA 1.545 56.346 54.840 -0.065 0.000 0.763 226 L CB -0.909 41.102 42.059 -0.081 0.000 0.908 226 L HN 0.288 nan 8.230 nan 0.000 0.437 227 E N -0.869 119.302 120.200 -0.047 0.000 2.028 227 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 227 E C 1.932 178.511 176.600 -0.034 0.000 0.988 227 E CA 0.725 57.101 56.400 -0.039 0.000 0.799 227 E CB -0.136 29.548 29.700 -0.026 0.000 0.755 227 E HN 0.390 nan 8.360 nan 0.000 0.447 228 E N 0.618 120.801 120.200 -0.028 0.000 2.164 228 E HA -0.332 4.018 4.350 -0.000 0.000 0.233 228 E C 2.092 178.671 176.600 -0.035 0.000 1.073 228 E CA 1.886 58.271 56.400 -0.026 0.000 0.941 228 E CB -0.343 29.344 29.700 -0.023 0.000 0.820 228 E HN 0.282 nan 8.360 nan 0.000 0.486 229 A N 0.682 123.472 122.820 -0.051 0.000 1.969 229 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 229 A C 2.328 179.864 177.584 -0.080 0.000 1.169 229 A CA 2.012 54.006 52.037 -0.072 0.000 0.635 229 A CB -0.436 18.509 19.000 -0.092 0.000 0.810 229 A HN 0.338 nan 8.150 nan 0.000 0.445 230 A N -0.437 122.339 122.820 -0.072 0.000 2.019 230 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 230 A C 2.308 179.876 177.584 -0.026 0.000 1.164 230 A CA 1.852 53.853 52.037 -0.060 0.000 0.644 230 A CB -0.583 18.383 19.000 -0.058 0.000 0.805 230 A HN 0.957 nan 8.150 nan 0.000 0.449 231 A N -2.094 120.713 122.820 -0.021 0.000 1.997 231 A HA 0.042 4.362 4.320 -0.000 0.000 0.212 231 A C 1.996 179.584 177.584 0.006 0.000 1.178 231 A CA 0.907 52.943 52.037 -0.002 0.000 0.698 231 A CB -0.229 18.768 19.000 -0.005 0.000 0.842 231 A HN 0.343 nan 8.150 nan 0.000 0.458 232 Q N -0.693 119.103 119.800 -0.006 0.000 2.437 232 Q HA 0.005 4.345 4.340 -0.000 0.000 0.210 232 Q C 1.643 177.659 176.000 0.027 0.000 0.972 232 Q CA 0.903 56.708 55.803 0.003 0.000 0.903 232 Q CB 0.051 28.781 28.738 -0.014 0.000 0.967 232 Q HN 0.725 nan 8.270 nan 0.000 0.486 233 L N -1.331 119.908 121.223 0.026 0.000 2.433 233 L HA 0.005 4.345 4.340 -0.000 0.000 0.200 233 L C 1.941 178.919 176.870 0.180 0.000 1.059 233 L CA 0.203 55.087 54.840 0.074 0.000 0.835 233 L CB -0.162 41.852 42.059 -0.075 0.000 1.076 233 L HN 0.092 nan 8.230 nan 0.000 0.481 234 L N 0.564 121.850 121.223 0.105 0.000 1.991 234 L HA -0.321 4.019 4.340 -0.000 0.000 0.221 234 L C 2.710 179.627 176.870 0.079 0.000 1.079 234 L CA 1.992 56.887 54.840 0.090 0.000 0.778 234 L CB -0.587 41.502 42.059 0.050 0.000 0.893 234 L HN 0.206 nan 8.230 nan 0.000 0.437 235 R N -1.328 119.209 120.500 0.061 0.000 2.134 235 R HA -0.183 4.157 4.340 -0.000 0.000 0.248 235 R C 1.705 178.038 176.300 0.056 0.000 1.143 235 R CA 2.038 58.167 56.100 0.048 0.000 0.957 235 R CB -0.470 29.853 30.300 0.040 0.000 0.867 235 R HN 0.355 nan 8.270 nan 0.000 0.441 236 V N -1.467 118.504 119.914 0.094 0.000 3.542 236 V HA 0.249 4.369 4.120 -0.000 0.000 0.296 236 V C 1.017 177.139 176.094 0.046 0.000 1.364 236 V CA 0.753 63.103 62.300 0.084 0.000 1.118 236 V CB 0.855 32.746 31.823 0.113 0.000 0.972 236 V HN 0.692 nan 8.190 nan 0.000 0.430 237 G N -0.307 108.522 108.800 0.048 0.000 2.273 237 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.162 237 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.162 237 G C -0.136 174.698 174.900 -0.110 0.000 1.006 237 G CA -0.634 44.426 45.100 -0.066 0.000 0.704 237 G HN 0.321 nan 8.290 nan 0.000 0.487 238 F N 1.574 121.538 119.950 0.023 0.000 2.378 238 F HA 0.614 5.141 4.527 -0.000 0.000 0.325 238 F C 0.889 176.729 175.800 0.067 0.000 1.097 238 F CA -0.093 57.936 58.000 0.047 0.000 1.079 238 F CB 1.690 40.705 39.000 0.025 0.000 1.240 238 F HN -0.125 nan 8.300 nan 0.000 0.519 239 T N 4.401 119.159 114.554 0.340 0.000 2.853 239 T HA 0.254 4.604 4.350 -0.000 0.000 0.317 239 T C -2.594 172.327 174.700 0.368 0.000 1.059 239 T CA -1.485 60.785 62.100 0.283 0.000 0.954 239 T CB 0.512 69.505 68.868 0.209 0.000 0.994 239 T HN 0.179 nan 8.240 nan 0.000 0.479 240 P HA 0.152 nan 4.420 nan 0.000 0.271 240 P C -0.052 177.346 177.300 0.163 0.000 1.216 240 P CA -0.287 62.881 63.100 0.113 0.000 0.771 240 P CB 0.898 32.605 31.700 0.013 0.000 0.864 241 D N 1.603 122.052 120.400 0.083 0.000 2.414 241 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 241 D C 0.215 176.490 176.300 -0.042 0.000 1.252 241 D CA -0.257 53.792 54.000 0.081 0.000 0.999 241 D CB 0.722 41.509 40.800 -0.023 0.000 1.093 241 D HN 0.423 nan 8.370 nan 0.000 0.515 242 E N 0.083 120.235 120.200 -0.081 0.000 2.383 242 E HA 0.347 4.697 4.350 -0.000 0.000 0.264 242 E C -0.340 175.934 176.600 -0.543 0.000 1.050 242 E CA -0.344 55.880 56.400 -0.293 0.000 0.896 242 E CB 0.858 30.367 29.700 -0.319 0.000 0.982 242 E HN 0.276 nan 8.360 nan 0.000 0.424 243 L N 1.716 122.544 121.223 -0.658 0.000 2.334 243 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 243 L C -0.617 175.715 176.870 -0.897 0.000 1.018 243 L CA -0.986 53.509 54.840 -0.575 0.000 0.811 243 L CB 0.647 42.533 42.059 -0.288 0.000 1.271 243 L HN 0.575 nan 8.230 nan 0.000 0.443 244 F N 0.710 120.637 119.950 -0.039 0.000 2.631 244 F HA 0.611 5.138 4.527 -0.000 0.000 0.308 244 F C -0.482 175.292 175.800 -0.043 0.000 1.097 244 F CA -0.582 57.400 58.000 -0.031 0.000 0.952 244 F CB 1.802 40.790 39.000 -0.020 0.000 1.307 244 F HN 0.100 nan 8.300 nan 0.000 0.450 245 I N 3.280 123.952 120.570 0.170 0.000 2.468 245 I HA 0.541 4.711 4.170 -0.000 0.000 0.285 245 I C -0.691 175.466 176.117 0.066 0.000 1.039 245 I CA -0.627 60.718 61.300 0.074 0.000 1.074 245 I CB 1.526 39.545 38.000 0.032 0.000 1.228 245 I HN 0.489 nan 8.210 nan 0.000 0.436 246 R N 3.041 123.557 120.500 0.026 0.000 2.855 246 R HA 0.339 4.679 4.340 -0.000 0.000 0.266 246 R C -1.033 175.263 176.300 -0.007 0.000 1.034 246 R CA -0.969 55.136 56.100 0.009 0.000 0.944 246 R CB 1.331 31.624 30.300 -0.012 0.000 1.219 246 R HN 0.570 nan 8.270 nan 0.000 0.474 247 D N 0.864 121.265 120.400 0.001 0.000 2.458 247 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 247 D C 0.730 177.046 176.300 0.027 0.000 1.146 247 D CA 0.264 54.270 54.000 0.009 0.000 0.877 247 D CB 1.269 42.075 40.800 0.011 0.000 1.176 247 D HN 0.528 nan 8.370 nan 0.000 0.461 248 A N 4.216 127.057 122.820 0.035 0.000 2.070 248 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 248 A C 1.897 179.593 177.584 0.187 0.000 1.159 248 A CA 1.255 53.352 52.037 0.102 0.000 0.656 248 A CB -0.138 18.914 19.000 0.087 0.000 0.800 248 A HN 0.797 nan 8.150 nan 0.000 0.453 249 E N -1.201 119.055 120.200 0.093 0.000 2.132 249 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 249 E C 2.015 178.631 176.600 0.026 0.000 0.951 249 E CA 1.232 57.667 56.400 0.058 0.000 0.843 249 E CB 0.206 29.926 29.700 0.033 0.000 0.807 249 E HN 0.679 nan 8.360 nan 0.000 0.467 250 T N -2.088 112.476 114.554 0.018 0.000 3.014 250 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 250 T C 1.293 175.981 174.700 -0.019 0.000 1.060 250 T CA 0.157 62.252 62.100 -0.009 0.000 1.040 250 T CB 0.186 69.049 68.868 -0.009 0.000 0.971 250 T HN 0.276 nan 8.240 nan 0.000 0.497 251 L N -0.538 120.686 121.223 0.001 0.000 4.884 251 L HA -0.184 4.156 4.340 -0.000 0.000 0.430 251 L C -0.008 176.831 176.870 -0.052 0.000 1.087 251 L CA 0.328 55.154 54.840 -0.023 0.000 1.033 251 L CB -1.837 40.194 42.059 -0.046 0.000 2.030 251 L HN 0.434 nan 8.230 nan 0.000 0.762 252 Q N 0.221 120.003 119.800 -0.031 0.000 2.318 252 Q HA 0.378 4.718 4.340 -0.000 0.000 0.222 252 Q C -1.947 174.047 176.000 -0.009 0.000 1.003 252 Q CA -1.651 54.137 55.803 -0.025 0.000 0.936 252 Q CB 0.106 28.835 28.738 -0.015 0.000 1.204 252 Q HN -0.027 nan 8.270 nan 0.000 0.524 253 P HA -0.001 nan 4.420 nan 0.000 0.266 253 P C -0.170 177.137 177.300 0.013 0.000 1.195 253 P CA 0.186 63.296 63.100 0.017 0.000 0.768 253 P CB 0.362 32.076 31.700 0.023 0.000 0.838 254 L N 1.819 123.051 121.223 0.016 0.000 2.499 254 L HA 0.123 4.463 4.340 -0.000 0.000 0.281 254 L C 0.957 177.833 176.870 0.011 0.000 1.234 254 L CA 1.077 55.924 54.840 0.012 0.000 0.839 254 L CB -0.089 41.978 42.059 0.012 0.000 1.104 254 L HN 0.400 nan 8.230 nan 0.000 0.500 255 T N 0.185 114.744 114.554 0.009 0.000 2.900 255 T HA 0.097 4.447 4.350 -0.000 0.000 0.303 255 T C 0.564 175.269 174.700 0.008 0.000 1.142 255 T CA -0.548 61.557 62.100 0.008 0.000 1.007 255 T CB 2.198 71.070 68.868 0.007 0.000 1.156 255 T HN 0.397 nan 8.240 nan 0.000 0.490 256 V N 1.493 121.411 119.914 0.007 0.000 2.439 256 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 256 V C 1.331 177.429 176.094 0.006 0.000 1.074 256 V CA 2.291 64.595 62.300 0.006 0.000 1.076 256 V CB -0.274 31.553 31.823 0.006 0.000 0.664 256 V HN 0.830 nan 8.190 nan 0.000 0.461 257 D N -0.045 120.359 120.400 0.006 0.000 2.340 257 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 257 D C 1.019 177.324 176.300 0.008 0.000 1.039 257 D CA 0.339 54.343 54.000 0.007 0.000 0.866 257 D CB -0.017 40.787 40.800 0.006 0.000 0.913 257 D HN 0.436 nan 8.370 nan 0.000 0.523 258 S N 1.133 116.838 115.700 0.008 0.000 2.533 258 S HA 0.038 4.508 4.470 -0.000 0.000 0.282 258 S C 1.260 175.866 174.600 0.010 0.000 1.304 258 S CA -0.191 58.015 58.200 0.010 0.000 1.063 258 S CB 1.355 64.560 63.200 0.009 0.000 0.881 258 S HN 0.093 nan 8.310 nan 0.000 0.493 259 Q N 1.139 120.947 119.800 0.013 0.000 2.391 259 Q HA 0.215 4.555 4.340 -0.000 0.000 0.211 259 Q C 0.267 176.276 176.000 0.014 0.000 0.908 259 Q CA 0.568 56.379 55.803 0.013 0.000 0.920 259 Q CB 0.404 29.151 28.738 0.015 0.000 1.056 259 Q HN 0.737 nan 8.270 nan 0.000 0.523 260 Q N -0.790 119.020 119.800 0.016 0.000 2.352 260 Q HA 0.611 4.951 4.340 -0.000 0.000 0.270 260 Q C -1.898 174.106 176.000 0.006 0.000 1.006 260 Q CA -0.331 55.480 55.803 0.015 0.000 0.880 260 Q CB 2.141 30.896 28.738 0.028 0.000 1.392 260 Q HN 0.108 nan 8.270 nan 0.000 0.401 261 A N 2.106 124.920 122.820 -0.009 0.000 2.330 261 A HA 0.835 5.155 4.320 -0.000 0.000 0.329 261 A C -1.364 176.175 177.584 -0.076 0.000 1.135 261 A CA -0.571 51.450 52.037 -0.027 0.000 0.817 261 A CB 1.977 20.967 19.000 -0.016 0.000 1.269 261 A HN 0.467 nan 8.150 nan 0.000 0.469 262 V N 2.498 122.338 119.914 -0.122 0.000 2.540 262 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 262 V C -0.830 175.184 176.094 -0.134 0.000 1.035 262 V CA -0.664 61.497 62.300 -0.231 0.000 0.873 262 V CB 1.314 32.801 31.823 -0.561 0.000 0.992 262 V HN 0.693 nan 8.190 nan 0.000 0.428 263 I N 7.467 127.973 120.570 -0.107 0.000 2.352 263 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 263 I C -0.489 175.591 176.117 -0.062 0.000 1.036 263 I CA -0.119 61.147 61.300 -0.056 0.000 1.336 263 I CB 1.000 38.974 38.000 -0.042 0.000 1.407 263 I HN 0.374 nan 8.210 nan 0.000 0.497 264 L N 7.387 128.612 121.223 0.003 0.000 2.295 264 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 264 L C -0.367 176.517 176.870 0.023 0.000 1.018 264 L CA -0.407 54.458 54.840 0.042 0.000 0.841 264 L CB 0.848 42.998 42.059 0.152 0.000 1.218 264 L HN 0.490 nan 8.230 nan 0.000 0.424 265 M N 3.004 122.571 119.600 -0.056 0.000 2.318 265 M HA 0.712 5.192 4.480 -0.000 0.000 0.347 265 M C -0.123 176.102 176.300 -0.124 0.000 1.175 265 M CA -0.431 54.794 55.300 -0.124 0.000 1.075 265 M CB 1.626 34.112 32.600 -0.190 0.000 1.614 265 M HN 0.592 nan 8.290 nan 0.000 0.456 266 A N 2.209 124.932 122.820 -0.162 0.000 2.456 266 A HA 0.874 5.194 4.320 -0.000 0.000 0.288 266 A C -1.353 176.086 177.584 -0.242 0.000 1.042 266 A CA -0.504 51.416 52.037 -0.194 0.000 0.738 266 A CB 1.237 20.150 19.000 -0.145 0.000 1.266 266 A HN 0.987 nan 8.150 nan 0.000 0.407 267 A N 1.365 124.019 122.820 -0.277 0.000 2.547 267 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 267 A C -1.564 176.017 177.584 -0.005 0.000 1.056 267 A CA -0.483 51.465 52.037 -0.148 0.000 0.688 267 A CB 0.712 19.565 19.000 -0.245 0.000 1.282 267 A HN 0.955 nan 8.150 nan 0.000 0.400 268 W N 0.837 122.253 121.300 0.194 0.000 2.316 268 W HA 0.614 5.274 4.660 -0.000 0.000 0.321 268 W C -0.268 176.346 176.519 0.158 0.000 1.203 268 W CA -0.164 57.269 57.345 0.146 0.000 1.214 268 W CB 1.543 31.048 29.460 0.076 0.000 1.169 268 W HN 0.492 nan 8.180 nan 0.000 0.561 269 L N 4.080 125.484 121.223 0.301 0.000 2.568 269 L HA 0.603 4.943 4.340 -0.000 0.000 0.262 269 L C 0.465 177.391 176.870 0.093 0.000 0.980 269 L CA 0.567 55.444 54.840 0.062 0.000 0.882 269 L CB 0.673 42.647 42.059 -0.141 0.000 1.198 269 L HN 0.772 nan 8.230 nan 0.000 0.425 270 G N 3.816 112.661 108.800 0.075 0.000 2.622 270 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.307 270 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.307 270 G C 0.904 175.881 174.900 0.129 0.000 1.226 270 G CA 0.592 45.731 45.100 0.065 0.000 0.997 270 G HN 0.640 nan 8.290 nan 0.000 0.551 271 K N 0.981 121.456 120.400 0.125 0.000 2.217 271 K HA 0.383 4.703 4.320 -0.000 0.000 0.202 271 K C 1.434 178.190 176.600 0.260 0.000 1.051 271 K CA 0.913 57.296 56.287 0.159 0.000 0.952 271 K CB -0.132 32.441 32.500 0.121 0.000 0.736 271 K HN 0.777 nan 8.250 nan 0.000 0.453 272 A N 1.287 124.252 122.820 0.242 0.000 2.305 272 A HA 0.345 4.665 4.320 -0.000 0.000 0.322 272 A C -0.727 176.942 177.584 0.143 0.000 1.187 272 A CA -0.538 51.615 52.037 0.192 0.000 0.825 272 A CB 0.738 19.797 19.000 0.099 0.000 1.164 272 A HN 0.187 nan 8.150 nan 0.000 0.498 273 R N 3.085 123.545 120.500 -0.065 0.000 2.210 273 R HA 0.446 4.786 4.340 -0.000 0.000 0.338 273 R C -1.013 175.140 176.300 -0.245 0.000 1.062 273 R CA -0.235 55.587 56.100 -0.464 0.000 0.902 273 R CB 0.012 29.732 30.300 -0.967 0.000 1.050 273 R HN 0.739 nan 8.270 nan 0.000 0.461 274 L N 6.613 127.743 121.223 -0.154 0.000 2.375 274 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 274 L C 0.161 176.942 176.870 -0.149 0.000 1.107 274 L CA -0.757 54.028 54.840 -0.091 0.000 0.806 274 L CB 1.096 43.170 42.059 0.025 0.000 1.146 274 L HN 0.640 nan 8.230 nan 0.000 0.447 275 I N -1.571 118.927 120.570 -0.119 0.000 2.894 275 I HA 0.723 4.893 4.170 -0.000 0.000 0.302 275 I C -1.365 174.693 176.117 -0.099 0.000 1.188 275 I CA -0.555 60.675 61.300 -0.118 0.000 1.014 275 I CB 2.496 40.445 38.000 -0.084 0.000 1.242 275 I HN 0.348 nan 8.210 nan 0.000 0.430 276 D N 1.891 122.225 120.400 -0.111 0.000 2.615 276 D HA 0.581 5.221 4.640 -0.000 0.000 0.267 276 D C -1.863 174.384 176.300 -0.088 0.000 1.236 276 D CA -0.262 53.670 54.000 -0.113 0.000 0.839 276 D CB 2.577 43.253 40.800 -0.206 0.000 1.380 276 D HN 0.957 nan 8.370 nan 0.000 0.433 277 N N -0.120 118.539 118.700 -0.068 0.000 2.823 277 N HA 0.550 5.290 4.740 -0.000 0.000 0.251 277 N C -1.885 173.608 175.510 -0.029 0.000 1.392 277 N CA -0.722 52.291 53.050 -0.062 0.000 0.864 277 N CB 1.789 40.242 38.487 -0.055 0.000 1.481 277 N HN 0.212 nan 8.380 nan 0.000 0.508 278 Q N 0.344 120.117 119.800 -0.044 0.000 2.352 278 Q HA 0.540 4.880 4.340 -0.000 0.000 0.270 278 Q C -2.188 173.792 176.000 -0.033 0.000 1.006 278 Q CA -0.423 55.401 55.803 0.035 0.000 0.880 278 Q CB 1.593 30.420 28.738 0.147 0.000 1.392 278 Q HN 0.734 nan 8.270 nan 0.000 0.401 279 L N 3.020 124.234 121.223 -0.014 0.000 2.312 279 L HA 0.760 5.100 4.340 -0.000 0.000 0.281 279 L C -0.679 176.192 176.870 0.001 0.000 1.070 279 L CA -0.945 53.874 54.840 -0.036 0.000 0.805 279 L CB 1.601 43.658 42.059 -0.003 0.000 1.174 279 L HN 0.460 nan 8.230 nan 0.000 0.434 280 V N 1.893 121.802 119.914 -0.008 0.000 2.531 280 V HA 0.266 4.386 4.120 -0.000 0.000 0.301 280 V C -0.380 175.716 176.094 0.003 0.000 1.034 280 V CA -0.799 61.503 62.300 0.003 0.000 0.865 280 V CB 1.927 33.753 31.823 0.004 0.000 0.995 280 V HN 0.663 nan 8.190 nan 0.000 0.424 281 D N 3.617 124.020 120.400 0.006 0.000 2.304 281 D HA 0.537 5.177 4.640 -0.000 0.000 0.250 281 D C -0.660 175.643 176.300 0.005 0.000 1.107 281 D CA 0.052 54.056 54.000 0.007 0.000 0.885 281 D CB 1.533 42.337 40.800 0.007 0.000 1.192 281 D HN 0.328 nan 8.370 nan 0.000 0.436 282 L N 0.000 121.227 121.223 0.007 0.000 2.949 282 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 282 L CA 0.000 54.843 54.840 0.006 0.000 0.813 282 L CB 0.000 42.063 42.059 0.006 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502