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 3gy0_1_A DATA FIRST_RESID 4 DATA SEQUENCE KQDLLNDRII LVTGASDGIG REAAMTYARY GATVILLGRN EEKLRQVASH DATA SEQUENCE INEETGRQPQ WFILDLLTCT SENCQQLAQR IVVNYPRLDG VLHNAGLLGD DATA SEQUENCE VCPMSEQNPQ VWQDVMQINV NATFMLTQAL LPLLLKSDAG SLVFTSSSVG DATA SEQUENCE RQGRANWGAY AASKFATEGM MQVLADEYQQ RLRVNCINPG GTRTAMRASA DATA SEQUENCE FPTEDPQKLK TPADIMPLYL WLMGDDSRRK TGMTFDAQP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.733 176.600 0.222 0.000 0.988 4 K CA 0.000 56.387 56.287 0.166 0.000 0.838 4 K CB 0.000 32.622 32.500 0.203 0.000 1.064 5 Q N 1.996 121.840 119.800 0.073 0.000 2.439 5 Q HA -0.108 4.231 4.340 -0.002 0.000 0.211 5 Q C 0.353 176.368 176.000 0.025 0.000 0.978 5 Q CA 2.043 57.809 55.803 -0.061 0.000 0.897 5 Q CB 0.101 28.769 28.738 -0.115 0.000 0.956 5 Q HN 0.319 nan 8.270 nan 0.000 0.483 6 D N -1.672 118.779 120.400 0.086 0.000 2.501 6 D HA -0.050 4.589 4.640 -0.002 0.000 0.226 6 D C 1.233 177.596 176.300 0.106 0.000 1.198 6 D CA -0.246 53.803 54.000 0.081 0.000 0.830 6 D CB -0.382 40.443 40.800 0.042 0.000 1.014 6 D HN 0.255 nan 8.370 nan 0.000 0.496 7 L N -0.015 121.316 121.223 0.179 0.000 2.051 7 L HA -0.104 4.235 4.340 -0.002 0.000 0.214 7 L C 1.273 178.177 176.870 0.057 0.000 1.076 7 L CA 1.808 56.718 54.840 0.118 0.000 0.758 7 L CB -0.106 42.025 42.059 0.121 0.000 0.890 7 L HN 0.200 nan 8.230 nan 0.000 0.433 8 L N -0.700 120.577 121.223 0.089 0.000 2.965 8 L HA 0.194 4.533 4.340 -0.002 0.000 0.254 8 L C 0.399 177.284 176.870 0.025 0.000 1.220 8 L CA -0.381 54.474 54.840 0.025 0.000 1.023 8 L CB -0.670 41.399 42.059 0.017 0.000 1.355 8 L HN 0.210 nan 8.230 nan 0.000 0.545 9 N N 1.726 120.448 118.700 0.036 0.000 2.356 9 N HA -0.114 4.625 4.740 -0.002 0.000 0.252 9 N C -0.204 175.311 175.510 0.008 0.000 1.241 9 N CA 0.304 53.369 53.050 0.025 0.000 0.861 9 N CB 0.293 38.793 38.487 0.022 0.000 1.075 9 N HN 0.210 nan 8.380 nan 0.000 0.461 10 D N 0.595 121.002 120.400 0.012 0.000 2.837 10 D HA -0.173 4.466 4.640 -0.002 0.000 0.230 10 D C -0.686 175.608 176.300 -0.009 0.000 1.152 10 D CA 1.056 55.060 54.000 0.007 0.000 0.736 10 D CB -0.343 40.458 40.800 0.002 0.000 1.084 10 D HN 0.455 nan 8.370 nan 0.000 0.429 11 R N 0.248 120.735 120.500 -0.020 0.000 2.445 11 R HA 0.582 4.921 4.340 -0.002 0.000 0.308 11 R C 0.481 176.753 176.300 -0.047 0.000 0.961 11 R CA -0.689 55.378 56.100 -0.055 0.000 0.862 11 R CB 1.036 31.276 30.300 -0.099 0.000 1.144 11 R HN 0.120 nan 8.270 nan 0.000 0.447 12 I N 4.864 125.403 120.570 -0.053 0.000 2.312 12 I HA 0.390 4.559 4.170 -0.002 0.000 0.290 12 I C 0.082 176.126 176.117 -0.121 0.000 1.008 12 I CA -0.321 60.947 61.300 -0.053 0.000 1.226 12 I CB 0.824 38.815 38.000 -0.014 0.000 1.371 12 I HN 0.325 nan 8.210 nan 0.000 0.468 13 I N 7.241 127.738 120.570 -0.122 0.000 2.447 13 I HA 0.366 4.535 4.170 -0.002 0.000 0.287 13 I C -0.599 175.463 176.117 -0.093 0.000 1.023 13 I CA -0.601 60.612 61.300 -0.145 0.000 1.083 13 I CB 2.236 40.104 38.000 -0.221 0.000 1.245 13 I HN 0.447 nan 8.210 nan 0.000 0.434 14 L N 7.705 128.855 121.223 -0.122 0.000 2.289 14 L HA 0.659 4.998 4.340 -0.002 0.000 0.285 14 L C -1.065 175.776 176.870 -0.049 0.000 1.049 14 L CA -0.446 54.337 54.840 -0.094 0.000 0.804 14 L CB 1.351 43.318 42.059 -0.154 0.000 1.195 14 L HN 0.351 nan 8.230 nan 0.000 0.428 15 V N 3.473 123.397 119.914 0.016 0.000 2.483 15 V HA 0.404 4.523 4.120 -0.002 0.000 0.297 15 V C 0.218 176.338 176.094 0.043 0.000 1.027 15 V CA -0.489 61.838 62.300 0.045 0.000 0.855 15 V CB 1.892 33.772 31.823 0.095 0.000 0.995 15 V HN 0.889 nan 8.190 nan 0.000 0.424 16 T N 0.672 115.247 114.554 0.035 0.000 2.918 16 T HA 0.588 4.937 4.350 -0.002 0.000 0.283 16 T C 1.022 175.770 174.700 0.080 0.000 1.001 16 T CA 0.291 62.435 62.100 0.074 0.000 1.041 16 T CB 1.468 70.403 68.868 0.112 0.000 1.028 16 T HN 1.995 nan 8.240 nan 0.000 0.511 17 G N 0.385 109.234 108.800 0.080 0.000 2.273 17 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.280 17 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.280 17 G C 0.793 175.717 174.900 0.039 0.000 1.047 17 G CA 0.123 45.261 45.100 0.064 0.000 0.869 17 G HN 1.516 nan 8.290 nan 0.000 0.502 18 A N -0.222 122.622 122.820 0.040 0.000 2.238 18 A HA 0.420 4.739 4.320 -0.002 0.000 0.208 18 A C 2.370 179.953 177.584 -0.001 0.000 1.177 18 A CA 1.775 53.824 52.037 0.020 0.000 0.804 18 A CB -0.269 18.759 19.000 0.046 0.000 0.823 18 A HN 1.508 nan 8.150 nan 0.000 0.482 19 S N -1.200 114.497 115.700 -0.004 0.000 2.527 19 S HA 0.127 4.596 4.470 -0.002 0.000 0.222 19 S C 0.308 174.893 174.600 -0.025 0.000 0.985 19 S CA 0.350 58.532 58.200 -0.030 0.000 0.921 19 S CB 0.101 63.276 63.200 -0.043 0.000 0.772 19 S HN 0.461 nan 8.310 nan 0.000 0.529 20 D N -1.389 119.002 120.400 -0.015 0.000 2.639 20 D HA 0.514 5.153 4.640 -0.002 0.000 0.271 20 D C 0.629 176.918 176.300 -0.019 0.000 1.254 20 D CA 0.636 54.628 54.000 -0.014 0.000 0.810 20 D CB 1.272 42.069 40.800 -0.004 0.000 1.351 20 D HN 0.246 nan 8.370 nan 0.000 0.427 21 G N 0.708 109.496 108.800 -0.020 0.000 2.596 21 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.295 21 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.295 21 G C 1.466 176.330 174.900 -0.061 0.000 1.240 21 G CA 0.648 45.733 45.100 -0.025 0.000 0.985 21 G HN 0.568 nan 8.290 nan 0.000 0.555 22 I N 1.685 122.218 120.570 -0.063 0.000 2.252 22 I HA -0.032 4.137 4.170 -0.002 0.000 0.245 22 I C 3.104 179.110 176.117 -0.184 0.000 1.102 22 I CA 1.781 62.994 61.300 -0.145 0.000 1.385 22 I CB -0.777 37.161 38.000 -0.104 0.000 1.064 22 I HN 0.620 nan 8.210 nan 0.000 0.414 23 G N 0.764 109.512 108.800 -0.086 0.000 2.418 23 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 23 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 23 G C 1.768 176.611 174.900 -0.095 0.000 1.158 23 G CA 0.747 45.807 45.100 -0.067 0.000 0.771 23 G HN 0.294 nan 8.290 nan 0.000 0.545 24 R N 0.387 120.839 120.500 -0.079 0.000 2.083 24 R HA -0.125 4.214 4.340 -0.002 0.000 0.237 24 R C 2.407 178.626 176.300 -0.134 0.000 1.137 24 R CA 1.960 58.011 56.100 -0.081 0.000 0.951 24 R CB -0.334 29.932 30.300 -0.058 0.000 0.851 24 R HN 0.357 nan 8.270 nan 0.000 0.434 25 E N 0.262 120.361 120.200 -0.169 0.000 2.077 25 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 25 E C 1.702 178.121 176.600 -0.302 0.000 0.989 25 E CA 1.658 57.931 56.400 -0.212 0.000 0.800 25 E CB -0.203 29.368 29.700 -0.216 0.000 0.746 25 E HN 0.474 nan 8.360 nan 0.000 0.452 26 A N 0.793 123.371 122.820 -0.403 0.000 1.877 26 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 26 A C 2.460 179.687 177.584 -0.596 0.000 1.186 26 A CA 2.128 53.777 52.037 -0.646 0.000 0.620 26 A CB -1.128 17.526 19.000 -0.576 0.000 0.822 26 A HN 0.386 nan 8.150 nan 0.000 0.443 27 A N -0.439 122.229 122.820 -0.253 0.000 1.883 27 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 27 A C 2.295 179.849 177.584 -0.050 0.000 1.186 27 A CA 1.981 53.980 52.037 -0.062 0.000 0.624 27 A CB -0.592 18.404 19.000 -0.008 0.000 0.822 27 A HN 0.543 nan 8.150 nan 0.000 0.444 28 M N -1.023 118.513 119.600 -0.107 0.000 2.117 28 M HA -0.119 4.360 4.480 -0.002 0.000 0.262 28 M C 2.240 178.506 176.300 -0.057 0.000 1.065 28 M CA 1.916 57.159 55.300 -0.096 0.000 1.114 28 M CB -0.699 31.799 32.600 -0.170 0.000 1.361 28 M HN 0.434 nan 8.290 nan 0.000 0.408 29 T N -0.311 114.184 114.554 -0.098 0.000 2.737 29 T HA -0.130 4.219 4.350 -0.002 0.000 0.265 29 T C 1.560 176.390 174.700 0.216 0.000 1.038 29 T CA 1.220 63.331 62.100 0.018 0.000 1.144 29 T CB -0.331 68.483 68.868 -0.090 0.000 0.866 29 T HN 0.232 nan 8.240 nan 0.000 0.434 30 Y N 1.720 122.082 120.300 0.103 0.000 2.165 30 Y HA 0.005 4.554 4.550 -0.002 0.000 0.286 30 Y C 2.763 178.729 175.900 0.110 0.000 1.155 30 Y CA 0.069 58.233 58.100 0.108 0.000 1.164 30 Y CB -1.405 37.085 38.460 0.049 0.000 0.978 30 Y HN 0.206 nan 8.280 nan 0.000 0.513 31 A N 0.309 123.263 122.820 0.223 0.000 1.902 31 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 31 A C 2.380 180.015 177.584 0.086 0.000 1.181 31 A CA 1.664 53.777 52.037 0.127 0.000 0.623 31 A CB -0.622 18.423 19.000 0.075 0.000 0.818 31 A HN 0.398 nan 8.150 nan 0.000 0.443 32 R N -1.993 118.542 120.500 0.058 0.000 2.127 32 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 32 R C 1.065 177.277 176.300 -0.147 0.000 1.134 32 R CA 1.534 57.596 56.100 -0.062 0.000 0.975 32 R CB -0.365 29.859 30.300 -0.126 0.000 0.865 32 R HN 0.687 nan 8.270 nan 0.000 0.447 33 Y N -0.550 119.785 120.300 0.059 0.000 2.462 33 Y HA 0.137 4.686 4.550 -0.001 0.000 0.293 33 Y C 1.478 177.404 175.900 0.042 0.000 1.195 33 Y CA 0.596 58.730 58.100 0.057 0.000 1.276 33 Y CB 0.724 39.233 38.460 0.082 0.000 1.082 33 Y HN 0.297 nan 8.280 nan 0.000 0.514 34 G N -0.638 108.236 108.800 0.123 0.000 2.179 34 G HA2 -0.200 3.760 3.960 -0.002 0.000 0.220 34 G HA3 -0.200 3.760 3.960 -0.002 0.000 0.220 34 G C 0.417 175.362 174.900 0.075 0.000 0.990 34 G CA -0.246 44.901 45.100 0.077 0.000 0.646 34 G HN 0.571 nan 8.290 nan 0.000 0.517 35 A N 0.223 123.102 122.820 0.097 0.000 2.425 35 A HA 0.635 4.954 4.320 -0.002 0.000 0.242 35 A C 0.720 178.346 177.584 0.070 0.000 1.077 35 A CA 1.154 53.228 52.037 0.062 0.000 0.781 35 A CB 0.323 19.349 19.000 0.044 0.000 1.020 35 A HN 0.753 nan 8.150 nan 0.000 0.494 36 T N 2.041 116.631 114.554 0.059 0.000 2.723 36 T HA 0.442 4.791 4.350 -0.002 0.000 0.297 36 T C 0.163 174.901 174.700 0.065 0.000 0.925 36 T CA -0.039 62.115 62.100 0.090 0.000 1.030 36 T CB -0.090 68.857 68.868 0.131 0.000 0.905 36 T HN 1.010 nan 8.240 nan 0.000 0.502 37 V N 2.707 122.669 119.914 0.081 0.000 2.630 37 V HA 0.736 4.855 4.120 -0.002 0.000 0.305 37 V C -0.406 175.716 176.094 0.046 0.000 1.046 37 V CA -1.014 61.325 62.300 0.066 0.000 0.934 37 V CB 1.256 33.149 31.823 0.116 0.000 1.003 37 V HN 0.756 nan 8.190 nan 0.000 0.451 38 I N 4.730 125.302 120.570 0.004 0.000 2.406 38 I HA 0.453 4.622 4.170 -0.002 0.000 0.290 38 I C -0.530 175.654 176.117 0.112 0.000 0.999 38 I CA -0.481 60.841 61.300 0.037 0.000 1.124 38 I CB 1.806 39.754 38.000 -0.086 0.000 1.289 38 I HN 0.499 nan 8.210 nan 0.000 0.441 39 L N 6.868 128.198 121.223 0.179 0.000 2.282 39 L HA 0.507 4.846 4.340 -0.002 0.000 0.288 39 L C -0.792 176.227 176.870 0.248 0.000 1.033 39 L CA -0.675 54.275 54.840 0.182 0.000 0.807 39 L CB 1.164 43.334 42.059 0.185 0.000 1.209 39 L HN 0.363 nan 8.230 nan 0.000 0.423 40 L N 2.527 123.861 121.223 0.186 0.000 2.334 40 L HA 0.922 5.261 4.340 -0.002 0.000 0.276 40 L C 0.372 177.328 176.870 0.142 0.000 1.014 40 L CA 0.159 55.120 54.840 0.202 0.000 0.815 40 L CB 1.916 44.066 42.059 0.151 0.000 1.268 40 L HN 0.713 nan 8.230 nan 0.000 0.428 41 G N 1.856 110.743 108.800 0.145 0.000 2.634 41 G HA2 0.357 4.316 3.960 -0.002 0.000 0.309 41 G HA3 0.357 4.316 3.960 -0.002 0.000 0.309 41 G C -0.304 174.647 174.900 0.086 0.000 1.299 41 G CA -0.302 44.849 45.100 0.086 0.000 0.798 41 G HN 0.487 nan 8.290 nan 0.000 0.490 42 R N -0.823 119.705 120.500 0.047 0.000 2.194 42 R HA 0.176 4.515 4.340 -0.002 0.000 0.194 42 R C 0.249 176.554 176.300 0.009 0.000 0.985 42 R CA -0.057 56.070 56.100 0.045 0.000 1.104 42 R CB 0.046 30.372 30.300 0.043 0.000 1.092 42 R HN 0.403 nan 8.270 nan 0.000 0.555 43 N N 2.211 120.894 118.700 -0.029 0.000 2.402 43 N HA -0.068 4.671 4.740 -0.002 0.000 0.252 43 N C 0.199 175.611 175.510 -0.164 0.000 1.118 43 N CA 0.209 53.217 53.050 -0.070 0.000 0.945 43 N CB 1.380 39.831 38.487 -0.060 0.000 1.147 43 N HN 0.352 nan 8.380 nan 0.000 0.495 44 E N 2.602 122.692 120.200 -0.185 0.000 2.085 44 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 44 E C 0.859 177.194 176.600 -0.442 0.000 0.994 44 E CA 1.319 57.489 56.400 -0.384 0.000 0.801 44 E CB 0.243 29.811 29.700 -0.220 0.000 0.743 44 E HN 0.578 nan 8.360 nan 0.000 0.453 45 E N 0.957 121.010 120.200 -0.245 0.000 2.072 45 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 45 E C 1.799 178.271 176.600 -0.213 0.000 0.985 45 E CA 1.417 57.697 56.400 -0.200 0.000 0.801 45 E CB 0.019 29.651 29.700 -0.113 0.000 0.750 45 E HN 0.169 nan 8.360 nan 0.000 0.452 46 K N -0.181 120.107 120.400 -0.186 0.000 2.057 46 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 46 K C 2.268 178.739 176.600 -0.214 0.000 1.049 46 K CA 1.314 57.510 56.287 -0.153 0.000 0.931 46 K CB -0.223 32.215 32.500 -0.103 0.000 0.714 46 K HN 0.177 nan 8.250 nan 0.000 0.440 47 L N 0.521 121.534 121.223 -0.349 0.000 2.046 47 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 47 L C 2.520 179.042 176.870 -0.581 0.000 1.077 47 L CA 1.249 55.809 54.840 -0.467 0.000 0.747 47 L CB -0.332 41.315 42.059 -0.685 0.000 0.896 47 L HN 0.152 nan 8.230 nan 0.000 0.432 48 R N -0.400 119.689 120.500 -0.684 0.000 2.081 48 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 48 R C 2.341 178.556 176.300 -0.141 0.000 1.131 48 R CA 1.465 57.339 56.100 -0.377 0.000 0.960 48 R CB -0.271 29.874 30.300 -0.257 0.000 0.856 48 R HN 0.480 nan 8.270 nan 0.000 0.436 49 Q N -0.130 119.587 119.800 -0.137 0.000 2.050 49 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 49 Q C 2.218 178.218 176.000 -0.000 0.000 0.980 49 Q CA 1.548 57.315 55.803 -0.059 0.000 0.840 49 Q CB -0.007 28.694 28.738 -0.062 0.000 0.898 49 Q HN 0.154 nan 8.270 nan 0.000 0.424 50 V N 0.930 120.834 119.914 -0.018 0.000 2.343 50 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 50 V C 2.256 178.388 176.094 0.063 0.000 1.051 50 V CA 1.812 64.131 62.300 0.032 0.000 1.036 50 V CB -1.032 30.787 31.823 -0.006 0.000 0.654 50 V HN 0.414 nan 8.190 nan 0.000 0.451 51 A N -0.677 122.176 122.820 0.054 0.000 1.908 51 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 51 A C 2.563 180.211 177.584 0.107 0.000 1.181 51 A CA 2.339 54.446 52.037 0.118 0.000 0.627 51 A CB -0.790 18.351 19.000 0.234 0.000 0.818 51 A HN 0.484 nan 8.150 nan 0.000 0.445 52 S N -1.662 114.089 115.700 0.086 0.000 2.383 52 S HA -0.211 4.258 4.470 -0.002 0.000 0.227 52 S C 1.896 176.560 174.600 0.107 0.000 1.026 52 S CA 1.539 59.784 58.200 0.075 0.000 0.981 52 S CB -0.550 62.671 63.200 0.036 0.000 0.818 52 S HN 0.793 nan 8.310 nan 0.000 0.472 53 H N -0.048 119.023 119.070 0.001 0.000 2.353 53 H HA 0.021 4.576 4.556 -0.001 0.000 0.300 53 H C 2.046 177.376 175.328 0.004 0.000 1.090 53 H CA 1.689 57.735 56.048 -0.003 0.000 1.327 53 H CB -0.074 29.680 29.762 -0.013 0.000 1.383 53 H HN 0.395 nan 8.280 nan 0.000 0.508 54 I N 0.519 121.163 120.570 0.123 0.000 2.226 54 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 54 I C 2.374 178.529 176.117 0.064 0.000 1.100 54 I CA 1.301 62.631 61.300 0.050 0.000 1.374 54 I CB -0.270 37.757 38.000 0.045 0.000 1.057 54 I HN 0.371 nan 8.210 nan 0.000 0.413 55 N N 1.051 119.797 118.700 0.078 0.000 2.120 55 N HA -0.219 4.520 4.740 -0.002 0.000 0.188 55 N C 1.723 177.267 175.510 0.057 0.000 1.024 55 N CA 1.540 54.627 53.050 0.061 0.000 0.852 55 N CB -0.011 38.511 38.487 0.058 0.000 1.003 55 N HN 0.315 nan 8.380 nan 0.000 0.424 56 E N -0.007 120.240 120.200 0.079 0.000 2.058 56 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 56 E C 1.667 178.306 176.600 0.065 0.000 0.997 56 E CA 1.268 57.713 56.400 0.074 0.000 0.801 56 E CB -0.129 29.635 29.700 0.106 0.000 0.746 56 E HN 0.574 nan 8.360 nan 0.000 0.450 57 E N -0.649 119.595 120.200 0.074 0.000 2.216 57 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 57 E C 1.834 178.438 176.600 0.006 0.000 0.988 57 E CA 1.481 57.899 56.400 0.030 0.000 0.834 57 E CB 0.245 29.940 29.700 -0.008 0.000 0.772 57 E HN 0.315 nan 8.360 nan 0.000 0.479 58 T N -4.747 109.816 114.554 0.015 0.000 2.969 58 T HA 0.282 4.631 4.350 -0.002 0.000 0.258 58 T C 1.492 176.201 174.700 0.014 0.000 0.962 58 T CA 0.427 62.532 62.100 0.008 0.000 0.903 58 T CB 0.938 69.814 68.868 0.014 0.000 1.177 58 T HN 0.182 nan 8.240 nan 0.000 0.511 59 G N 1.898 110.711 108.800 0.022 0.000 2.155 59 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.257 59 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.257 59 G C 0.015 174.929 174.900 0.023 0.000 0.983 59 G CA 0.380 45.492 45.100 0.020 0.000 0.676 59 G HN 0.880 nan 8.290 nan 0.000 0.528 60 R N -0.024 120.494 120.500 0.030 0.000 2.480 60 R HA 0.577 4.916 4.340 -0.002 0.000 0.306 60 R C -0.479 175.850 176.300 0.047 0.000 0.958 60 R CA -0.740 55.381 56.100 0.035 0.000 0.861 60 R CB 0.946 31.269 30.300 0.038 0.000 1.171 60 R HN 0.195 nan 8.270 nan 0.000 0.445 61 Q N 5.661 125.490 119.800 0.047 0.000 2.331 61 Q HA 0.379 4.718 4.340 -0.002 0.000 0.257 61 Q C -2.120 173.923 176.000 0.071 0.000 0.957 61 Q CA -1.775 54.065 55.803 0.061 0.000 0.923 61 Q CB 1.363 30.132 28.738 0.052 0.000 1.212 61 Q HN 0.388 nan 8.270 nan 0.000 0.443 62 P HA 0.084 nan 4.420 nan 0.000 0.277 62 P C -0.987 176.367 177.300 0.090 0.000 1.240 62 P CA -0.323 62.843 63.100 0.108 0.000 0.798 62 P CB 0.950 32.722 31.700 0.119 0.000 0.979 63 Q N 0.925 120.760 119.800 0.057 0.000 2.340 63 Q HA 0.279 4.618 4.340 -0.002 0.000 0.249 63 Q C -0.419 175.507 176.000 -0.123 0.000 0.957 63 Q CA -0.068 55.647 55.803 -0.148 0.000 0.882 63 Q CB 0.989 29.643 28.738 -0.140 0.000 1.235 63 Q HN 0.559 nan 8.270 nan 0.000 0.439 64 W N 1.285 122.384 121.300 -0.335 0.000 2.882 64 W HA 0.694 5.353 4.660 -0.002 0.000 0.345 64 W C -1.825 174.366 176.519 -0.547 0.000 1.125 64 W CA -1.001 56.185 57.345 -0.265 0.000 1.167 64 W CB 0.563 29.959 29.460 -0.106 0.000 1.431 64 W HN 0.450 nan 8.180 nan 0.000 0.543 65 F N 2.000 122.162 119.950 0.353 0.000 2.578 65 F HA 0.435 4.961 4.527 -0.002 0.000 0.311 65 F C 0.119 176.105 175.800 0.310 0.000 1.094 65 F CA -1.227 56.914 58.000 0.235 0.000 0.923 65 F CB 1.756 40.810 39.000 0.091 0.000 1.230 65 F HN -0.039 nan 8.300 nan 0.000 0.450 66 I N 4.011 124.863 120.570 0.470 0.000 2.342 66 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 66 I C -0.819 175.433 176.117 0.225 0.000 1.010 66 I CA -0.497 60.988 61.300 0.309 0.000 1.308 66 I CB 1.206 39.369 38.000 0.271 0.000 1.400 66 I HN 0.418 nan 8.210 nan 0.000 0.488 67 L N 6.680 128.003 121.223 0.167 0.000 2.541 67 L HA 0.386 4.725 4.340 -0.002 0.000 0.266 67 L C -0.778 176.150 176.870 0.095 0.000 0.966 67 L CA -0.244 54.666 54.840 0.117 0.000 0.871 67 L CB 1.459 43.577 42.059 0.099 0.000 1.232 67 L HN 0.422 nan 8.230 nan 0.000 0.408 68 D N 4.531 124.980 120.400 0.081 0.000 2.339 68 D HA 0.197 4.836 4.640 -0.002 0.000 0.241 68 D C 1.028 177.367 176.300 0.064 0.000 1.183 68 D CA -0.009 54.033 54.000 0.070 0.000 0.859 68 D CB 1.098 41.935 40.800 0.062 0.000 1.067 68 D HN 0.664 nan 8.370 nan 0.000 0.484 69 L N 3.697 124.960 121.223 0.067 0.000 2.376 69 L HA -0.111 4.228 4.340 -0.002 0.000 0.219 69 L C 2.112 179.018 176.870 0.061 0.000 1.133 69 L CA 0.163 55.043 54.840 0.065 0.000 0.816 69 L CB -0.159 41.944 42.059 0.073 0.000 0.933 69 L HN 0.413 nan 8.230 nan 0.000 0.449 70 L N -0.163 121.095 121.223 0.059 0.000 2.156 70 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 70 L C 2.174 179.077 176.870 0.054 0.000 1.095 70 L CA 2.200 57.074 54.840 0.056 0.000 0.770 70 L CB -0.319 41.771 42.059 0.053 0.000 0.914 70 L HN 0.373 nan 8.230 nan 0.000 0.439 71 T N -4.758 109.827 114.554 0.052 0.000 3.016 71 T HA 0.156 4.505 4.350 -0.002 0.000 0.271 71 T C 0.750 175.477 174.700 0.046 0.000 0.968 71 T CA 0.082 62.211 62.100 0.048 0.000 0.891 71 T CB -1.464 67.431 68.868 0.045 0.000 1.149 71 T HN 0.368 nan 8.240 nan 0.000 0.524 72 C N 3.800 123.128 119.300 0.047 0.000 2.662 72 C HA 0.679 5.138 4.460 -0.002 0.000 0.420 72 C C 1.188 176.199 174.990 0.035 0.000 1.314 72 C CA -0.454 58.589 59.018 0.040 0.000 1.963 72 C CB -0.414 27.349 27.740 0.039 0.000 2.686 72 C HN 0.623 nan 8.230 nan 0.000 0.609 73 T N -0.012 114.559 114.554 0.028 0.000 2.912 73 T HA 0.318 4.667 4.350 -0.002 0.000 0.280 73 T C 1.090 175.794 174.700 0.007 0.000 0.989 73 T CA 0.237 62.351 62.100 0.024 0.000 0.995 73 T CB 1.272 70.155 68.868 0.024 0.000 1.077 73 T HN 0.957 nan 8.240 nan 0.000 0.531 74 S N -0.200 115.501 115.700 0.003 0.000 2.370 74 S HA -0.191 4.278 4.470 -0.002 0.000 0.226 74 S C 1.920 176.505 174.600 -0.025 0.000 1.033 74 S CA 1.985 60.169 58.200 -0.026 0.000 1.011 74 S CB -0.847 62.344 63.200 -0.016 0.000 0.852 74 S HN 0.876 nan 8.310 nan 0.000 0.457 75 E N 1.603 121.799 120.200 -0.007 0.000 2.085 75 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 75 E C 1.672 178.266 176.600 -0.010 0.000 0.994 75 E CA 2.101 58.497 56.400 -0.007 0.000 0.801 75 E CB -0.829 28.873 29.700 0.004 0.000 0.743 75 E HN 0.773 nan 8.360 nan 0.000 0.453 76 N N -1.022 117.677 118.700 -0.003 0.000 2.104 76 N HA -0.183 4.556 4.740 -0.002 0.000 0.190 76 N C 1.824 177.322 175.510 -0.019 0.000 1.024 76 N CA 1.433 54.483 53.050 -0.001 0.000 0.853 76 N CB -0.255 38.241 38.487 0.014 0.000 1.008 76 N HN 0.255 nan 8.380 nan 0.000 0.424 77 C N 0.840 120.122 119.300 -0.031 0.000 2.446 77 C HA -0.051 4.408 4.460 -0.002 0.000 0.277 77 C C 2.643 177.592 174.990 -0.069 0.000 1.275 77 C CA 0.458 59.444 59.018 -0.053 0.000 1.727 77 C CB -0.948 26.753 27.740 -0.065 0.000 2.010 77 C HN 0.495 nan 8.230 nan 0.000 0.486 78 Q N 0.357 120.122 119.800 -0.058 0.000 2.124 78 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 78 Q C 2.254 178.221 176.000 -0.055 0.000 0.977 78 Q CA 1.528 57.298 55.803 -0.055 0.000 0.850 78 Q CB -0.195 28.519 28.738 -0.039 0.000 0.901 78 Q HN 0.715 nan 8.270 nan 0.000 0.429 79 Q N 0.164 119.937 119.800 -0.044 0.000 2.079 79 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 79 Q C 2.103 178.059 176.000 -0.073 0.000 0.974 79 Q CA 1.031 56.810 55.803 -0.040 0.000 0.840 79 Q CB -0.140 28.588 28.738 -0.017 0.000 0.898 79 Q HN 0.264 nan 8.270 nan 0.000 0.430 80 L N 0.662 121.823 121.223 -0.103 0.000 2.012 80 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 80 L C 2.142 178.853 176.870 -0.266 0.000 1.073 80 L CA 2.180 56.893 54.840 -0.213 0.000 0.748 80 L CB -0.827 41.109 42.059 -0.205 0.000 0.891 80 L HN 0.139 nan 8.230 nan 0.000 0.431 81 A N -0.990 121.724 122.820 -0.177 0.000 1.908 81 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 81 A C 2.190 179.706 177.584 -0.113 0.000 1.181 81 A CA 1.973 53.919 52.037 -0.151 0.000 0.627 81 A CB -0.669 18.268 19.000 -0.106 0.000 0.818 81 A HN 0.693 nan 8.150 nan 0.000 0.445 82 Q N -0.729 119.020 119.800 -0.085 0.000 2.096 82 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 82 Q C 2.359 178.334 176.000 -0.042 0.000 0.982 82 Q CA 1.626 57.400 55.803 -0.050 0.000 0.850 82 Q CB -0.209 28.509 28.738 -0.034 0.000 0.901 82 Q HN 0.621 nan 8.270 nan 0.000 0.422 83 R N 0.216 120.674 120.500 -0.070 0.000 2.096 83 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 83 R C 2.259 178.567 176.300 0.013 0.000 1.127 83 R CA 1.189 57.276 56.100 -0.023 0.000 0.968 83 R CB -0.349 29.948 30.300 -0.005 0.000 0.861 83 R HN 0.297 nan 8.270 nan 0.000 0.440 84 I N 0.257 120.763 120.570 -0.107 0.000 2.179 84 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 84 I C 2.304 178.522 176.117 0.168 0.000 1.088 84 I CA 1.116 62.447 61.300 0.052 0.000 1.357 84 I CB -0.326 37.587 38.000 -0.144 0.000 1.051 84 I HN -0.046 nan 8.210 nan 0.000 0.409 85 V N 0.675 120.619 119.914 0.050 0.000 2.453 85 V HA -0.272 3.847 4.120 -0.002 0.000 0.252 85 V C 2.453 178.570 176.094 0.038 0.000 1.068 85 V CA 1.648 63.974 62.300 0.043 0.000 1.070 85 V CB -0.460 31.365 31.823 0.004 0.000 0.664 85 V HN 0.274 nan 8.190 nan 0.000 0.461 86 V N 0.908 120.842 119.914 0.034 0.000 2.343 86 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 86 V C 1.908 177.979 176.094 -0.038 0.000 1.051 86 V CA 2.365 64.668 62.300 0.005 0.000 1.036 86 V CB -0.628 31.203 31.823 0.014 0.000 0.654 86 V HN 0.714 nan 8.190 nan 0.000 0.451 87 N N -2.199 116.463 118.700 -0.063 0.000 2.348 87 N HA 0.085 4.824 4.740 -0.002 0.000 0.183 87 N C -0.320 174.866 175.510 -0.540 0.000 1.094 87 N CA 0.262 53.114 53.050 -0.330 0.000 0.885 87 N CB 0.761 38.950 38.487 -0.496 0.000 1.065 87 N HN 0.475 nan 8.380 nan 0.000 0.472 88 Y N 0.648 120.952 120.300 0.007 0.000 2.406 88 Y HA 0.364 4.913 4.550 -0.001 0.000 0.340 88 Y C -1.819 174.071 175.900 -0.017 0.000 0.975 88 Y CA -1.861 56.237 58.100 -0.003 0.000 1.056 88 Y CB 2.223 40.683 38.460 0.001 0.000 1.210 88 Y HN -0.152 nan 8.280 nan 0.000 0.448 89 P HA 0.031 nan 4.420 nan 0.000 0.245 89 P C -0.483 176.841 177.300 0.040 0.000 1.206 89 P CA 0.750 63.881 63.100 0.051 0.000 0.781 89 P CB 0.876 32.591 31.700 0.025 0.000 0.994 90 R N -1.619 118.913 120.500 0.053 0.000 2.741 90 R HA 0.576 4.915 4.340 -0.002 0.000 0.276 90 R C -1.845 174.444 176.300 -0.017 0.000 1.028 90 R CA -1.004 55.099 56.100 0.005 0.000 0.865 90 R CB 0.391 30.686 30.300 -0.009 0.000 1.268 90 R HN -0.178 nan 8.270 nan 0.000 0.475 91 L N 1.331 122.514 121.223 -0.065 0.000 2.356 91 L HA 0.379 4.718 4.340 -0.002 0.000 0.277 91 L C -0.054 176.750 176.870 -0.111 0.000 0.996 91 L CA -0.755 54.021 54.840 -0.107 0.000 0.822 91 L CB 2.121 44.093 42.059 -0.145 0.000 1.256 91 L HN 0.746 nan 8.230 nan 0.000 0.413 92 D N 2.051 122.382 120.400 -0.117 0.000 2.271 92 D HA 0.111 4.750 4.640 -0.002 0.000 0.206 92 D C 0.720 176.921 176.300 -0.166 0.000 0.967 92 D CA 0.567 54.491 54.000 -0.127 0.000 0.867 92 D CB 1.072 41.802 40.800 -0.117 0.000 0.960 92 D HN 0.652 nan 8.370 nan 0.000 0.509 93 G N -0.107 108.581 108.800 -0.188 0.000 2.706 93 G HA2 0.494 4.453 3.960 -0.002 0.000 0.297 93 G HA3 0.494 4.453 3.960 -0.002 0.000 0.297 93 G C -1.500 173.270 174.900 -0.215 0.000 1.403 93 G CA -0.333 44.638 45.100 -0.215 0.000 0.954 93 G HN -0.070 nan 8.290 nan 0.000 0.500 94 V N 1.854 121.621 119.914 -0.246 0.000 2.525 94 V HA 0.492 4.611 4.120 -0.002 0.000 0.299 94 V C -0.934 174.957 176.094 -0.338 0.000 1.034 94 V CA -0.727 61.382 62.300 -0.318 0.000 0.863 94 V CB 1.593 33.163 31.823 -0.422 0.000 0.999 94 V HN 0.731 nan 8.190 nan 0.000 0.423 95 L N 5.312 126.394 121.223 -0.234 0.000 2.295 95 L HA 0.563 4.902 4.340 -0.002 0.000 0.281 95 L C -0.246 176.528 176.870 -0.161 0.000 1.018 95 L CA 0.011 54.779 54.840 -0.120 0.000 0.841 95 L CB 0.707 42.840 42.059 0.124 0.000 1.218 95 L HN 0.567 nan 8.230 nan 0.000 0.424 96 H N 4.297 123.293 119.070 -0.125 0.000 2.969 96 H HA 0.160 4.715 4.556 -0.002 0.000 0.269 96 H C 0.271 175.627 175.328 0.047 0.000 1.223 96 H CA 0.268 56.279 56.048 -0.062 0.000 1.400 96 H CB 0.569 30.246 29.762 -0.143 0.000 1.500 96 H HN 0.784 nan 8.280 nan 0.000 0.486 97 N N 2.136 120.943 118.700 0.178 0.000 2.397 97 N HA 0.055 4.794 4.740 -0.002 0.000 0.190 97 N C 0.405 176.007 175.510 0.154 0.000 1.099 97 N CA -0.019 53.133 53.050 0.171 0.000 0.876 97 N CB 0.514 39.089 38.487 0.148 0.000 1.143 97 N HN 0.447 nan 8.380 nan 0.000 0.468 98 A N -0.113 122.794 122.820 0.145 0.000 2.561 98 A HA 0.512 4.831 4.320 -0.002 0.000 0.234 98 A C 0.571 178.236 177.584 0.136 0.000 1.055 98 A CA 0.688 52.801 52.037 0.127 0.000 0.756 98 A CB -0.388 18.685 19.000 0.121 0.000 0.986 98 A HN 0.453 nan 8.150 nan 0.000 0.505 99 G N -0.176 108.703 108.800 0.132 0.000 2.667 99 G HA2 0.556 4.515 3.960 -0.002 0.000 0.294 99 G HA3 0.556 4.515 3.960 -0.002 0.000 0.294 99 G C -1.772 173.220 174.900 0.153 0.000 1.467 99 G CA -0.587 44.605 45.100 0.153 0.000 0.852 99 G HN 1.187 nan 8.290 nan 0.000 0.521 100 L N 1.403 122.723 121.223 0.163 0.000 2.346 100 L HA 0.657 4.996 4.340 -0.002 0.000 0.276 100 L C 0.879 177.875 176.870 0.210 0.000 1.006 100 L CA -0.843 54.080 54.840 0.139 0.000 0.817 100 L CB 1.865 43.981 42.059 0.096 0.000 1.272 100 L HN 0.569 nan 8.230 nan 0.000 0.421 101 L N 4.596 125.884 121.223 0.109 0.000 2.068 101 L HA 0.490 4.829 4.340 -0.002 0.000 0.204 101 L C 1.108 177.995 176.870 0.028 0.000 1.076 101 L CA 1.686 56.513 54.840 -0.022 0.000 0.753 101 L CB -0.874 41.092 42.059 -0.156 0.000 0.910 101 L HN 0.966 nan 8.230 nan 0.000 0.439 102 G N -0.546 108.265 108.800 0.019 0.000 2.645 102 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.239 102 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.239 102 G C -0.818 174.062 174.900 -0.032 0.000 1.331 102 G CA -0.120 44.989 45.100 0.015 0.000 0.890 102 G HN 0.372 nan 8.290 nan 0.000 0.572 103 D N -0.101 120.292 120.400 -0.011 0.000 2.389 103 D HA 0.396 5.035 4.640 -0.002 0.000 0.247 103 D C 0.401 176.623 176.300 -0.129 0.000 1.128 103 D CA 0.162 54.130 54.000 -0.053 0.000 0.884 103 D CB 1.563 42.361 40.800 -0.003 0.000 1.194 103 D HN 0.430 nan 8.370 nan 0.000 0.441 104 V N 3.208 122.979 119.914 -0.240 0.000 2.275 104 V HA 0.367 4.486 4.120 -0.002 0.000 0.272 104 V C 0.291 176.189 176.094 -0.328 0.000 1.028 104 V CA -0.411 61.632 62.300 -0.429 0.000 0.810 104 V CB 0.200 31.599 31.823 -0.706 0.000 1.043 104 V HN 0.866 nan 8.190 nan 0.000 0.453 105 C N 3.608 122.765 119.300 -0.238 0.000 3.231 105 C HA 0.625 5.084 4.460 -0.002 0.000 0.343 105 C C -3.280 171.660 174.990 -0.084 0.000 1.349 105 C CA -1.521 57.407 59.018 -0.150 0.000 1.209 105 C CB 1.432 29.114 27.740 -0.098 0.000 1.475 105 C HN 0.515 nan 8.230 nan 0.000 0.460 106 P HA 0.167 nan 4.420 nan 0.000 0.270 106 P C 1.192 178.500 177.300 0.013 0.000 1.223 106 P CA 0.003 63.093 63.100 -0.018 0.000 0.785 106 P CB 0.396 32.084 31.700 -0.019 0.000 0.923 107 M N 1.263 120.884 119.600 0.035 0.000 2.144 107 M HA -0.152 4.327 4.480 -0.002 0.000 0.260 107 M C 1.830 178.130 176.300 0.001 0.000 1.067 107 M CA 2.260 57.587 55.300 0.045 0.000 1.095 107 M CB -1.859 30.764 32.600 0.038 0.000 1.365 107 M HN 0.443 nan 8.290 nan 0.000 0.406 108 S N -0.543 115.151 115.700 -0.010 0.000 2.469 108 S HA -0.121 4.348 4.470 -0.002 0.000 0.238 108 S C 1.396 175.984 174.600 -0.019 0.000 0.998 108 S CA 1.113 59.299 58.200 -0.023 0.000 0.957 108 S CB -0.376 62.811 63.200 -0.021 0.000 0.764 108 S HN 0.614 nan 8.310 nan 0.000 0.514 109 E N 0.165 120.359 120.200 -0.009 0.000 2.511 109 E HA 0.161 4.511 4.350 -0.002 0.000 0.209 109 E C -0.092 176.514 176.600 0.010 0.000 0.986 109 E CA -0.285 56.111 56.400 -0.008 0.000 0.974 109 E CB 0.256 29.945 29.700 -0.017 0.000 1.030 109 E HN 0.486 nan 8.360 nan 0.000 0.490 110 Q N 1.738 121.559 119.800 0.035 0.000 2.286 110 Q HA 0.004 4.343 4.340 -0.002 0.000 0.290 110 Q C -0.020 176.025 176.000 0.074 0.000 1.049 110 Q CA 0.274 56.133 55.803 0.092 0.000 0.923 110 Q CB 0.404 29.262 28.738 0.200 0.000 1.183 110 Q HN 0.135 nan 8.270 nan 0.000 0.383 111 N N 4.075 122.828 118.700 0.087 0.000 2.442 111 N HA 0.060 4.799 4.740 -0.002 0.000 0.265 111 N C -1.994 173.585 175.510 0.115 0.000 1.138 111 N CA -1.548 51.545 53.050 0.072 0.000 0.956 111 N CB 1.148 39.670 38.487 0.058 0.000 1.067 111 N HN 0.177 nan 8.380 nan 0.000 0.474 112 P HA -0.124 nan 4.420 nan 0.000 0.220 112 P C 1.198 178.580 177.300 0.136 0.000 1.148 112 P CA 1.014 64.158 63.100 0.072 0.000 0.803 112 P CB 0.315 32.003 31.700 -0.019 0.000 0.782 113 Q N 0.025 119.884 119.800 0.099 0.000 2.050 113 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 113 Q C 1.846 177.921 176.000 0.125 0.000 0.980 113 Q CA 1.656 57.517 55.803 0.098 0.000 0.840 113 Q CB -0.474 28.303 28.738 0.064 0.000 0.898 113 Q HN 0.017 nan 8.270 nan 0.000 0.424 114 V N 0.554 120.544 119.914 0.127 0.000 2.343 114 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 114 V C 2.054 178.249 176.094 0.169 0.000 1.051 114 V CA 1.850 64.223 62.300 0.122 0.000 1.036 114 V CB -1.081 30.799 31.823 0.096 0.000 0.654 114 V HN 0.627 nan 8.190 nan 0.000 0.451 115 W N 1.196 122.517 121.300 0.035 0.000 2.317 115 W HA -0.261 4.398 4.660 -0.002 0.000 0.318 115 W C 2.350 178.896 176.519 0.046 0.000 1.227 115 W CA 2.373 59.744 57.345 0.044 0.000 1.269 115 W CB -0.559 28.919 29.460 0.031 0.000 1.155 115 W HN 0.345 nan 8.180 nan 0.000 0.484 116 Q N -0.210 119.825 119.800 0.391 0.000 2.124 116 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 116 Q C 1.717 177.791 176.000 0.123 0.000 0.977 116 Q CA 1.896 57.853 55.803 0.256 0.000 0.850 116 Q CB -0.420 28.437 28.738 0.199 0.000 0.901 116 Q HN 0.201 nan 8.270 nan 0.000 0.429 117 D N 0.045 120.505 120.400 0.101 0.000 2.117 117 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 117 D C 2.005 178.329 176.300 0.040 0.000 0.987 117 D CA 0.878 54.919 54.000 0.067 0.000 0.829 117 D CB -0.245 40.595 40.800 0.066 0.000 0.961 117 D HN 0.032 nan 8.370 nan 0.000 0.460 118 V N 1.093 121.012 119.914 0.008 0.000 2.287 118 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 118 V C 2.452 178.512 176.094 -0.057 0.000 1.053 118 V CA 1.278 63.562 62.300 -0.026 0.000 1.027 118 V CB -0.325 31.444 31.823 -0.090 0.000 0.646 118 V HN 0.214 nan 8.190 nan 0.000 0.447 119 M N -0.753 118.787 119.600 -0.100 0.000 2.175 119 M HA -0.167 4.312 4.480 -0.002 0.000 0.264 119 M C 2.226 178.530 176.300 0.008 0.000 1.063 119 M CA 1.706 56.966 55.300 -0.067 0.000 1.119 119 M CB -1.201 31.378 32.600 -0.034 0.000 1.377 119 M HN 0.401 nan 8.290 nan 0.000 0.415 120 Q N 0.679 120.500 119.800 0.036 0.000 2.046 120 Q HA -0.031 4.308 4.340 -0.002 0.000 0.200 120 Q C 1.836 177.870 176.000 0.057 0.000 0.975 120 Q CA 1.669 57.506 55.803 0.057 0.000 0.836 120 Q CB -0.242 28.535 28.738 0.065 0.000 0.896 120 Q HN 0.551 nan 8.270 nan 0.000 0.428 121 I N 0.164 120.764 120.570 0.051 0.000 2.235 121 I HA -0.201 3.968 4.170 -0.002 0.000 0.241 121 I C 1.527 177.677 176.117 0.055 0.000 1.085 121 I CA 0.973 62.308 61.300 0.059 0.000 1.378 121 I CB -0.280 37.759 38.000 0.064 0.000 1.076 121 I HN 0.195 nan 8.210 nan 0.000 0.415 122 N N 0.060 118.784 118.700 0.039 0.000 2.270 122 N HA -0.072 4.667 4.740 -0.002 0.000 0.181 122 N C 1.541 177.061 175.510 0.016 0.000 1.016 122 N CA 1.075 54.142 53.050 0.028 0.000 0.870 122 N CB -0.021 38.462 38.487 -0.006 0.000 0.979 122 N HN 0.209 nan 8.380 nan 0.000 0.431 123 V N 0.377 120.300 119.914 0.014 0.000 2.870 123 V HA 0.100 4.219 4.120 -0.002 0.000 0.232 123 V C 1.559 177.705 176.094 0.086 0.000 1.161 123 V CA 0.464 62.774 62.300 0.017 0.000 1.204 123 V CB -0.352 31.460 31.823 -0.017 0.000 1.003 123 V HN 0.080 nan 8.190 nan 0.000 0.499 124 N N 1.509 120.268 118.700 0.099 0.000 2.106 124 N HA -0.063 4.676 4.740 -0.002 0.000 0.188 124 N C 1.771 177.411 175.510 0.216 0.000 1.029 124 N CA 1.808 54.970 53.050 0.185 0.000 0.848 124 N CB -0.524 38.046 38.487 0.138 0.000 1.007 124 N HN 0.472 nan 8.380 nan 0.000 0.423 125 A N 0.221 123.112 122.820 0.118 0.000 1.968 125 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 125 A C 2.282 179.892 177.584 0.044 0.000 1.169 125 A CA 1.468 53.550 52.037 0.075 0.000 0.638 125 A CB -0.861 18.177 19.000 0.063 0.000 0.812 125 A HN 0.264 nan 8.150 nan 0.000 0.446 126 T N -0.309 114.270 114.554 0.042 0.000 2.746 126 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 126 T C 1.587 176.269 174.700 -0.029 0.000 1.039 126 T CA 1.688 63.747 62.100 -0.067 0.000 1.142 126 T CB -0.409 68.423 68.868 -0.059 0.000 0.866 126 T HN 0.597 nan 8.240 nan 0.000 0.444 127 F N 1.686 121.620 119.950 -0.026 0.000 2.102 127 F HA -0.009 4.517 4.527 -0.002 0.000 0.298 127 F C 2.161 177.984 175.800 0.038 0.000 1.105 127 F CA 1.267 59.277 58.000 0.018 0.000 1.239 127 F CB -0.560 38.443 39.000 0.005 0.000 0.991 127 F HN 0.040 nan 8.300 nan 0.000 0.474 128 M N -0.249 119.051 119.600 -0.499 0.000 2.117 128 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 128 M C 2.184 178.300 176.300 -0.305 0.000 1.065 128 M CA 1.494 56.448 55.300 -0.576 0.000 1.114 128 M CB -0.614 31.851 32.600 -0.226 0.000 1.361 128 M HN 0.389 nan 8.290 nan 0.000 0.408 129 L N 0.123 121.267 121.223 -0.131 0.000 2.056 129 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 129 L C 2.276 179.149 176.870 0.005 0.000 1.078 129 L CA 1.938 56.764 54.840 -0.023 0.000 0.749 129 L CB -0.908 41.210 42.059 0.099 0.000 0.901 129 L HN 0.200 nan 8.230 nan 0.000 0.433 130 T N -0.888 113.688 114.554 0.036 0.000 2.684 130 T HA -0.292 4.057 4.350 -0.002 0.000 0.267 130 T C 1.789 176.475 174.700 -0.023 0.000 1.036 130 T CA 1.844 64.006 62.100 0.104 0.000 1.148 130 T CB -0.236 68.769 68.868 0.228 0.000 0.863 130 T HN 0.449 nan 8.240 nan 0.000 0.436 131 Q N 0.361 120.066 119.800 -0.157 0.000 2.096 131 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 131 Q C 2.483 178.423 176.000 -0.101 0.000 0.982 131 Q CA 1.613 57.327 55.803 -0.149 0.000 0.850 131 Q CB -0.299 28.238 28.738 -0.335 0.000 0.901 131 Q HN 0.575 nan 8.270 nan 0.000 0.422 132 A N 0.015 122.764 122.820 -0.118 0.000 1.969 132 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 132 A C 1.812 179.348 177.584 -0.080 0.000 1.169 132 A CA 0.979 52.962 52.037 -0.091 0.000 0.635 132 A CB -0.318 18.625 19.000 -0.094 0.000 0.810 132 A HN 0.423 nan 8.150 nan 0.000 0.445 133 L N -0.849 120.326 121.223 -0.080 0.000 2.529 133 L HA 0.122 4.461 4.340 -0.002 0.000 0.223 133 L C 2.083 178.894 176.870 -0.098 0.000 1.113 133 L CA -0.059 54.724 54.840 -0.095 0.000 0.861 133 L CB -0.232 41.761 42.059 -0.112 0.000 1.012 133 L HN 0.320 nan 8.230 nan 0.000 0.461 134 L N 0.539 121.710 121.223 -0.086 0.000 2.042 134 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 134 L C -0.159 176.656 176.870 -0.092 0.000 1.076 134 L CA 1.690 56.461 54.840 -0.115 0.000 0.749 134 L CB -1.442 40.562 42.059 -0.092 0.000 0.893 134 L HN 0.219 nan 8.230 nan 0.000 0.432 135 P HA -0.184 nan 4.420 nan 0.000 0.215 135 P C 1.885 179.157 177.300 -0.046 0.000 1.153 135 P CA 1.379 64.460 63.100 -0.032 0.000 0.853 135 P CB 0.084 31.772 31.700 -0.020 0.000 0.788 136 L N -1.616 119.571 121.223 -0.060 0.000 2.046 136 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 136 L C 2.470 179.294 176.870 -0.077 0.000 1.077 136 L CA 1.259 56.062 54.840 -0.061 0.000 0.747 136 L CB -0.895 41.121 42.059 -0.072 0.000 0.896 136 L HN -0.057 nan 8.230 nan 0.000 0.432 137 L N -0.674 120.485 121.223 -0.107 0.000 2.131 137 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 137 L C 2.328 179.134 176.870 -0.107 0.000 1.092 137 L CA 1.112 55.876 54.840 -0.127 0.000 0.759 137 L CB -0.267 41.687 42.059 -0.174 0.000 0.903 137 L HN 0.287 nan 8.230 nan 0.000 0.435 138 L N -0.736 120.433 121.223 -0.091 0.000 2.376 138 L HA -0.158 4.181 4.340 -0.002 0.000 0.219 138 L C 2.177 179.029 176.870 -0.031 0.000 1.133 138 L CA 0.846 55.654 54.840 -0.053 0.000 0.816 138 L CB -0.282 41.767 42.059 -0.016 0.000 0.933 138 L HN 0.184 nan 8.230 nan 0.000 0.449 139 K N -0.711 119.668 120.400 -0.036 0.000 2.432 139 K HA 0.012 4.331 4.320 -0.002 0.000 0.196 139 K C 1.106 177.688 176.600 -0.030 0.000 1.038 139 K CA -0.052 56.221 56.287 -0.025 0.000 0.986 139 K CB 0.169 32.658 32.500 -0.019 0.000 0.782 139 K HN 0.078 nan 8.250 nan 0.000 0.485 140 S N 1.897 117.570 115.700 -0.045 0.000 2.579 140 S HA -0.054 4.415 4.470 -0.002 0.000 0.275 140 S C 1.024 175.599 174.600 -0.042 0.000 1.345 140 S CA -0.492 57.678 58.200 -0.050 0.000 1.031 140 S CB 0.721 63.877 63.200 -0.074 0.000 0.892 140 S HN 0.349 nan 8.310 nan 0.000 0.529 141 D N 2.239 122.615 120.400 -0.041 0.000 2.263 141 D HA -0.016 4.623 4.640 -0.002 0.000 0.208 141 D C 0.359 176.634 176.300 -0.043 0.000 0.971 141 D CA 1.095 55.073 54.000 -0.036 0.000 0.867 141 D CB -0.165 40.614 40.800 -0.034 0.000 0.929 141 D HN 0.569 nan 8.370 nan 0.000 0.492 142 A N 0.244 123.028 122.820 -0.059 0.000 3.068 142 A HA 0.546 4.865 4.320 -0.002 0.000 0.269 142 A C 0.350 177.880 177.584 -0.091 0.000 1.259 142 A CA -0.314 51.682 52.037 -0.068 0.000 0.938 142 A CB 0.202 19.155 19.000 -0.077 0.000 1.433 142 A HN 0.259 nan 8.150 nan 0.000 0.664 143 G N 0.447 109.193 108.800 -0.089 0.000 2.432 143 G HA2 0.449 4.408 3.960 -0.002 0.000 0.239 143 G HA3 0.449 4.408 3.960 -0.002 0.000 0.239 143 G C 0.146 174.970 174.900 -0.126 0.000 1.291 143 G CA 0.577 45.607 45.100 -0.116 0.000 0.863 143 G HN 1.021 nan 8.290 nan 0.000 0.560 144 S N 0.748 116.358 115.700 -0.151 0.000 2.552 144 S HA 0.483 4.952 4.470 -0.002 0.000 0.314 144 S C -0.919 173.582 174.600 -0.165 0.000 1.099 144 S CA -0.725 57.384 58.200 -0.151 0.000 1.070 144 S CB 1.025 64.116 63.200 -0.181 0.000 0.998 144 S HN 0.624 nan 8.310 nan 0.000 0.474 145 L N 6.704 127.843 121.223 -0.140 0.000 2.305 145 L HA 0.769 5.109 4.340 -0.002 0.000 0.284 145 L C -1.348 175.420 176.870 -0.169 0.000 1.013 145 L CA -0.311 54.411 54.840 -0.197 0.000 0.819 145 L CB 1.487 43.455 42.059 -0.151 0.000 1.227 145 L HN 0.464 nan 8.230 nan 0.000 0.417 146 V N 5.810 125.568 119.914 -0.259 0.000 2.531 146 V HA 0.504 4.623 4.120 -0.002 0.000 0.301 146 V C -0.431 175.533 176.094 -0.217 0.000 1.034 146 V CA -0.444 61.780 62.300 -0.126 0.000 0.865 146 V CB 1.463 33.248 31.823 -0.062 0.000 0.995 146 V HN 0.551 nan 8.190 nan 0.000 0.424 147 F N 1.288 121.305 119.950 0.111 0.000 2.440 147 F HA 0.641 5.166 4.527 -0.002 0.000 0.328 147 F C 0.799 176.647 175.800 0.080 0.000 1.070 147 F CA -0.551 57.523 58.000 0.123 0.000 1.011 147 F CB 1.888 40.934 39.000 0.075 0.000 1.226 147 F HN 0.311 nan 8.300 nan 0.000 0.491 148 T N 0.840 115.562 114.554 0.281 0.000 2.770 148 T HA 0.396 4.745 4.350 -0.002 0.000 0.283 148 T C -0.155 174.607 174.700 0.103 0.000 0.988 148 T CA -0.544 61.661 62.100 0.175 0.000 0.957 148 T CB 1.539 70.520 68.868 0.188 0.000 0.930 148 T HN 0.582 nan 8.240 nan 0.000 0.443 149 S N 2.207 117.936 115.700 0.048 0.000 2.618 149 S HA 0.885 5.354 4.470 -0.002 0.000 0.284 149 S C -0.206 174.364 174.600 -0.051 0.000 1.102 149 S CA -0.510 57.662 58.200 -0.047 0.000 0.984 149 S CB 1.302 64.451 63.200 -0.085 0.000 1.280 149 S HN 0.722 nan 8.310 nan 0.000 0.525 150 S N -1.056 114.578 115.700 -0.109 0.000 2.587 150 S HA 0.365 4.834 4.470 -0.002 0.000 0.269 150 S C 0.768 175.289 174.600 -0.132 0.000 1.154 150 S CA 0.229 58.382 58.200 -0.079 0.000 0.824 150 S CB 0.754 63.913 63.200 -0.068 0.000 1.118 150 S HN 0.919 nan 8.310 nan 0.000 0.462 151 S N 1.202 116.828 115.700 -0.125 0.000 2.399 151 S HA -0.120 4.349 4.470 -0.002 0.000 0.231 151 S C 1.854 176.354 174.600 -0.167 0.000 1.022 151 S CA 1.672 59.788 58.200 -0.140 0.000 0.983 151 S CB -1.287 61.843 63.200 -0.116 0.000 0.803 151 S HN 1.524 nan 8.310 nan 0.000 0.480 152 V N -0.555 119.231 119.914 -0.213 0.000 3.510 152 V HA 0.423 4.542 4.120 -0.002 0.000 0.270 152 V C 1.811 177.899 176.094 -0.011 0.000 1.201 152 V CA 0.827 63.051 62.300 -0.127 0.000 1.166 152 V CB -1.156 30.510 31.823 -0.261 0.000 0.825 152 V HN 0.477 nan 8.190 nan 0.000 0.484 153 G N 0.245 108.915 108.800 -0.216 0.000 2.985 153 G HA2 0.087 4.046 3.960 -0.002 0.000 0.209 153 G HA3 0.087 4.046 3.960 -0.002 0.000 0.209 153 G C 1.528 175.794 174.900 -1.057 0.000 1.165 153 G CA 0.083 44.907 45.100 -0.461 0.000 0.776 153 G HN 0.509 nan 8.290 nan 0.000 0.541 154 R N -1.479 118.629 120.500 -0.654 0.000 2.257 154 R HA 0.297 4.636 4.340 -0.002 0.000 0.195 154 R C 0.386 176.560 176.300 -0.209 0.000 0.921 154 R CA 0.200 55.971 56.100 -0.548 0.000 1.069 154 R CB 0.354 30.491 30.300 -0.273 0.000 1.115 154 R HN 0.275 nan 8.270 nan 0.000 0.571 155 Q N -0.088 119.725 119.800 0.021 0.000 2.295 155 Q HA 0.464 4.803 4.340 -0.002 0.000 0.259 155 Q C -0.829 175.337 176.000 0.276 0.000 0.966 155 Q CA -0.429 55.508 55.803 0.222 0.000 0.763 155 Q CB 1.758 30.550 28.738 0.091 0.000 1.283 155 Q HN 0.233 nan 8.270 nan 0.000 0.445 156 G N 3.808 112.824 108.800 0.360 0.000 2.441 156 G HA2 0.481 4.440 3.960 -0.002 0.000 0.243 156 G HA3 0.481 4.440 3.960 -0.002 0.000 0.243 156 G C -0.582 174.418 174.900 0.167 0.000 1.281 156 G CA -0.324 44.908 45.100 0.219 0.000 0.854 156 G HN 0.456 nan 8.290 nan 0.000 0.560 157 R N 0.627 121.256 120.500 0.216 0.000 2.837 157 R HA 0.596 4.935 4.340 -0.002 0.000 0.271 157 R C 0.118 176.632 176.300 0.357 0.000 0.993 157 R CA -0.876 55.378 56.100 0.258 0.000 0.931 157 R CB 1.504 31.962 30.300 0.263 0.000 1.206 157 R HN 0.720 nan 8.270 nan 0.000 0.474 158 A N 1.243 124.212 122.820 0.249 0.000 2.587 158 A HA 0.051 4.370 4.320 -0.002 0.000 0.235 158 A C 0.350 178.013 177.584 0.132 0.000 1.044 158 A CA 1.048 53.185 52.037 0.166 0.000 0.754 158 A CB -0.510 18.550 19.000 0.100 0.000 0.968 158 A HN 0.948 nan 8.150 nan 0.000 0.509 159 N N -0.358 118.356 118.700 0.023 0.000 2.980 159 N HA -0.229 4.510 4.740 -0.002 0.000 0.219 159 N C 0.110 175.457 175.510 -0.273 0.000 0.883 159 N CA 1.715 54.662 53.050 -0.172 0.000 1.018 159 N CB -1.254 37.028 38.487 -0.341 0.000 1.041 159 N HN 0.775 nan 8.380 nan 0.000 0.592 160 W N 2.004 123.341 121.300 0.061 0.000 3.290 160 W HA 0.344 5.004 4.660 0.000 0.000 0.287 160 W C 1.989 178.577 176.519 0.115 0.000 1.288 160 W CA 0.636 58.038 57.345 0.094 0.000 1.725 160 W CB -0.150 29.400 29.460 0.150 0.000 1.103 160 W HN 0.345 nan 8.180 nan 0.000 0.670 161 G N 1.954 110.913 108.800 0.264 0.000 2.685 161 G HA2 -0.482 3.477 3.960 -0.002 0.000 0.357 161 G HA3 -0.482 3.477 3.960 -0.002 0.000 0.357 161 G C 1.433 176.341 174.900 0.014 0.000 1.272 161 G CA 1.981 47.243 45.100 0.271 0.000 0.972 161 G HN 0.444 nan 8.290 nan 0.000 0.550 162 A N -1.771 120.860 122.820 -0.316 0.000 1.933 162 A HA 0.089 4.408 4.320 -0.002 0.000 0.218 162 A C 2.216 179.580 177.584 -0.367 0.000 1.175 162 A CA 2.384 53.810 52.037 -1.018 0.000 0.628 162 A CB -0.573 17.833 19.000 -0.990 0.000 0.814 162 A HN 1.113 nan 8.150 nan 0.000 0.444 163 Y N 0.705 120.914 120.300 -0.151 0.000 2.128 163 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 163 Y C 2.702 178.632 175.900 0.049 0.000 1.154 163 Y CA 1.440 59.545 58.100 0.009 0.000 1.149 163 Y CB -0.599 37.979 38.460 0.198 0.000 0.976 163 Y HN 0.320 nan 8.280 nan 0.000 0.505 164 A N 0.362 123.314 122.820 0.220 0.000 1.883 164 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 164 A C 2.458 180.114 177.584 0.120 0.000 1.186 164 A CA 2.224 54.366 52.037 0.175 0.000 0.624 164 A CB -1.616 17.548 19.000 0.273 0.000 0.822 164 A HN 0.614 nan 8.150 nan 0.000 0.444 165 A N 0.276 123.083 122.820 -0.023 0.000 1.908 165 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 165 A C 2.558 180.114 177.584 -0.047 0.000 1.181 165 A CA 2.722 54.723 52.037 -0.060 0.000 0.627 165 A CB -1.083 17.832 19.000 -0.142 0.000 0.818 165 A HN 1.111 nan 8.150 nan 0.000 0.445 166 S N -0.748 114.860 115.700 -0.153 0.000 2.402 166 S HA -0.116 4.353 4.470 -0.002 0.000 0.229 166 S C 1.803 176.325 174.600 -0.130 0.000 1.021 166 S CA 1.327 59.439 58.200 -0.145 0.000 0.974 166 S CB -0.180 62.913 63.200 -0.177 0.000 0.800 166 S HN 0.438 nan 8.310 nan 0.000 0.484 167 K N 0.478 120.772 120.400 -0.176 0.000 2.167 167 K HA 0.213 4.532 4.320 -0.002 0.000 0.203 167 K C 1.604 178.129 176.600 -0.124 0.000 1.052 167 K CA 0.520 56.683 56.287 -0.206 0.000 0.956 167 K CB -0.760 31.528 32.500 -0.353 0.000 0.735 167 K HN 0.448 nan 8.250 nan 0.000 0.451 168 F N 1.807 121.666 119.950 -0.152 0.000 2.095 168 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 168 F C 2.450 178.180 175.800 -0.118 0.000 1.104 168 F CA 1.606 59.539 58.000 -0.111 0.000 1.232 168 F CB -0.642 38.314 39.000 -0.074 0.000 0.987 168 F HN 0.025 nan 8.300 nan 0.000 0.475 169 A N -0.833 122.031 122.820 0.074 0.000 1.940 169 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 169 A C 2.208 179.723 177.584 -0.116 0.000 1.176 169 A CA 2.307 54.330 52.037 -0.024 0.000 0.631 169 A CB -1.310 17.666 19.000 -0.038 0.000 0.814 169 A HN 0.381 nan 8.150 nan 0.000 0.446 170 T N -0.034 114.435 114.554 -0.143 0.000 2.708 170 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 170 T C 1.810 176.338 174.700 -0.287 0.000 1.037 170 T CA 1.434 63.393 62.100 -0.234 0.000 1.146 170 T CB -0.236 68.541 68.868 -0.152 0.000 0.865 170 T HN 0.523 nan 8.240 nan 0.000 0.435 171 E N 0.772 120.845 120.200 -0.213 0.000 2.085 171 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 171 E C 2.566 179.059 176.600 -0.179 0.000 0.994 171 E CA 1.264 57.542 56.400 -0.202 0.000 0.801 171 E CB -0.671 28.884 29.700 -0.241 0.000 0.743 171 E HN 0.573 nan 8.360 nan 0.000 0.453 172 G N 1.452 110.166 108.800 -0.144 0.000 2.421 172 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.216 172 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.216 172 G C 1.639 176.451 174.900 -0.147 0.000 1.171 172 G CA 1.000 46.035 45.100 -0.109 0.000 0.775 172 G HN 0.204 nan 8.290 nan 0.000 0.543 173 M N -0.130 119.336 119.600 -0.223 0.000 2.080 173 M HA -0.025 4.454 4.480 -0.002 0.000 0.260 173 M C 2.460 178.566 176.300 -0.323 0.000 1.068 173 M CA 1.749 56.882 55.300 -0.278 0.000 1.109 173 M CB -0.157 32.219 32.600 -0.374 0.000 1.342 173 M HN 0.275 nan 8.290 nan 0.000 0.405 174 M N 0.413 119.733 119.600 -0.466 0.000 2.108 174 M HA -0.267 4.212 4.480 -0.002 0.000 0.261 174 M C 1.801 178.070 176.300 -0.052 0.000 1.066 174 M CA 2.047 57.194 55.300 -0.256 0.000 1.107 174 M CB -0.819 31.683 32.600 -0.163 0.000 1.356 174 M HN 0.463 nan 8.290 nan 0.000 0.406 175 Q N -0.705 119.049 119.800 -0.077 0.000 2.079 175 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 175 Q C 2.111 178.107 176.000 -0.007 0.000 0.974 175 Q CA 1.705 57.489 55.803 -0.032 0.000 0.840 175 Q CB -0.204 28.504 28.738 -0.050 0.000 0.898 175 Q HN 0.432 nan 8.270 nan 0.000 0.430 176 V N 1.275 121.177 119.914 -0.021 0.000 2.255 176 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 176 V C 2.228 178.356 176.094 0.058 0.000 1.051 176 V CA 1.714 64.016 62.300 0.002 0.000 1.018 176 V CB -0.551 31.264 31.823 -0.013 0.000 0.641 176 V HN 0.336 nan 8.190 nan 0.000 0.445 177 L N -0.054 121.235 121.223 0.110 0.000 2.046 177 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 177 L C 2.723 179.755 176.870 0.270 0.000 1.077 177 L CA 1.618 56.613 54.840 0.258 0.000 0.747 177 L CB -0.800 41.444 42.059 0.310 0.000 0.896 177 L HN 0.363 nan 8.230 nan 0.000 0.432 178 A N -0.311 122.613 122.820 0.173 0.000 1.908 178 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 178 A C 2.006 179.650 177.584 0.101 0.000 1.181 178 A CA 2.239 54.362 52.037 0.143 0.000 0.627 178 A CB -0.630 18.428 19.000 0.096 0.000 0.818 178 A HN 0.425 nan 8.150 nan 0.000 0.445 179 D N -0.524 119.910 120.400 0.057 0.000 2.144 179 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 179 D C 1.927 178.212 176.300 -0.024 0.000 0.978 179 D CA 1.412 55.420 54.000 0.014 0.000 0.833 179 D CB -0.199 40.600 40.800 -0.002 0.000 0.961 179 D HN 0.626 nan 8.370 nan 0.000 0.470 180 E N -1.378 118.789 120.200 -0.054 0.000 2.208 180 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 180 E C 0.664 176.998 176.600 -0.444 0.000 0.988 180 E CA 0.576 56.822 56.400 -0.256 0.000 0.828 180 E CB 0.036 29.527 29.700 -0.348 0.000 0.763 180 E HN 0.471 nan 8.360 nan 0.000 0.478 181 Y N 0.949 121.268 120.300 0.031 0.000 2.720 181 Y HA 0.175 4.724 4.550 -0.002 0.000 0.277 181 Y C 0.053 175.964 175.900 0.019 0.000 1.144 181 Y CA -0.557 57.559 58.100 0.027 0.000 1.221 181 Y CB 0.367 38.848 38.460 0.036 0.000 1.163 181 Y HN -0.156 nan 8.280 nan 0.000 0.537 182 Q N 2.527 122.376 119.800 0.081 0.000 2.310 182 Q HA -0.138 4.201 4.340 -0.002 0.000 0.315 182 Q C 0.703 176.736 176.000 0.055 0.000 1.081 182 Q CA 0.875 56.712 55.803 0.057 0.000 0.981 182 Q CB 0.358 29.108 28.738 0.021 0.000 1.184 182 Q HN 0.472 nan 8.270 nan 0.000 0.389 183 Q N 0.837 120.666 119.800 0.048 0.000 2.426 183 Q HA -0.344 3.995 4.340 -0.002 0.000 0.254 183 Q C -0.417 175.612 176.000 0.049 0.000 1.017 183 Q CA 1.989 57.813 55.803 0.036 0.000 1.083 183 Q CB -1.048 27.703 28.738 0.022 0.000 1.552 183 Q HN 0.827 nan 8.270 nan 0.000 0.532 184 R N -0.778 119.773 120.500 0.085 0.000 2.437 184 R HA 0.495 4.834 4.340 -0.002 0.000 0.184 184 R C 0.606 176.945 176.300 0.065 0.000 0.850 184 R CA 0.517 56.677 56.100 0.100 0.000 1.073 184 R CB 0.710 31.127 30.300 0.196 0.000 1.336 184 R HN 0.201 nan 8.270 nan 0.000 0.640 185 L N 0.875 122.150 121.223 0.086 0.000 2.350 185 L HA 0.523 4.862 4.340 -0.002 0.000 0.260 185 L C -0.605 176.281 176.870 0.027 0.000 1.015 185 L CA -1.020 53.826 54.840 0.010 0.000 0.821 185 L CB 2.413 44.429 42.059 -0.071 0.000 1.370 185 L HN -0.070 nan 8.230 nan 0.000 0.416 186 R N 0.828 121.318 120.500 -0.016 0.000 2.265 186 R HA 0.619 4.958 4.340 -0.002 0.000 0.319 186 R C -1.307 175.007 176.300 0.023 0.000 1.006 186 R CA -0.506 55.593 56.100 -0.003 0.000 0.880 186 R CB 1.673 31.934 30.300 -0.063 0.000 1.077 186 R HN 0.267 nan 8.270 nan 0.000 0.454 187 V N 4.143 124.109 119.914 0.087 0.000 2.482 187 V HA 0.428 4.547 4.120 -0.002 0.000 0.295 187 V C -0.465 175.740 176.094 0.184 0.000 1.026 187 V CA -0.903 61.485 62.300 0.147 0.000 0.856 187 V CB 1.573 33.522 31.823 0.209 0.000 1.001 187 V HN 0.822 nan 8.190 nan 0.000 0.424 188 N N 1.862 120.693 118.700 0.219 0.000 2.732 188 N HA 0.584 5.323 4.740 -0.002 0.000 0.259 188 N C -1.526 174.146 175.510 0.269 0.000 1.402 188 N CA -0.384 52.812 53.050 0.243 0.000 0.829 188 N CB 2.293 40.991 38.487 0.352 0.000 1.495 188 N HN 0.521 nan 8.380 nan 0.000 0.511 189 C N 0.892 120.320 119.300 0.214 0.000 2.435 189 C HA 0.647 5.106 4.460 -0.002 0.000 0.333 189 C C 0.167 175.260 174.990 0.173 0.000 1.202 189 C CA -0.510 58.618 59.018 0.182 0.000 1.830 189 C CB 0.527 28.315 27.740 0.081 0.000 2.326 189 C HN 0.505 nan 8.230 nan 0.000 0.507 190 I N 3.133 123.763 120.570 0.101 0.000 2.404 190 I HA 0.271 4.440 4.170 -0.002 0.000 0.293 190 I C -0.398 175.747 176.117 0.048 0.000 0.992 190 I CA -0.126 61.198 61.300 0.039 0.000 1.149 190 I CB 1.299 39.181 38.000 -0.197 0.000 1.315 190 I HN 0.607 nan 8.210 nan 0.000 0.446 191 N N 8.673 127.400 118.700 0.045 0.000 2.485 191 N HA 0.320 5.059 4.740 -0.002 0.000 0.243 191 N C -2.050 173.502 175.510 0.070 0.000 0.987 191 N CA -2.321 50.752 53.050 0.038 0.000 0.940 191 N CB 1.423 39.907 38.487 -0.006 0.000 1.122 191 N HN 0.179 nan 8.380 nan 0.000 0.509 192 P HA 0.075 nan 4.420 nan 0.000 0.220 192 P C 0.357 177.713 177.300 0.093 0.000 1.148 192 P CA 0.892 64.088 63.100 0.161 0.000 0.803 192 P CB -0.168 31.644 31.700 0.187 0.000 0.782 193 G N -1.101 107.733 108.800 0.056 0.000 2.855 193 G HA2 0.009 3.968 3.960 -0.002 0.000 0.352 193 G HA3 0.009 3.968 3.960 -0.002 0.000 0.352 193 G C 0.218 175.130 174.900 0.020 0.000 1.415 193 G CA -0.755 44.358 45.100 0.021 0.000 0.871 193 G HN 0.408 nan 8.290 nan 0.000 0.543 194 G N -0.022 108.767 108.800 -0.018 0.000 2.299 194 G HA2 0.589 4.548 3.960 -0.002 0.000 0.256 194 G HA3 0.589 4.548 3.960 -0.002 0.000 0.256 194 G C 0.145 175.031 174.900 -0.022 0.000 1.259 194 G CA 1.215 46.291 45.100 -0.040 0.000 0.943 194 G HN 1.172 nan 8.290 nan 0.000 0.479 195 T N 1.930 116.487 114.554 0.004 0.000 2.912 195 T HA 0.322 4.671 4.350 -0.002 0.000 0.299 195 T C 0.221 174.927 174.700 0.009 0.000 1.052 195 T CA -0.805 61.300 62.100 0.007 0.000 0.996 195 T CB 1.858 70.739 68.868 0.023 0.000 1.070 195 T HN 0.556 nan 8.240 nan 0.000 0.465 196 R N 2.928 123.427 120.500 -0.002 0.000 2.605 196 R HA 0.308 4.647 4.340 -0.002 0.000 0.271 196 R C 0.056 176.361 176.300 0.008 0.000 1.418 196 R CA 0.145 56.246 56.100 0.002 0.000 1.102 196 R CB -0.688 29.609 30.300 -0.005 0.000 1.131 196 R HN 0.854 nan 8.270 nan 0.000 0.554 197 T N -1.411 113.157 114.554 0.024 0.000 2.838 197 T HA 0.470 4.819 4.350 -0.002 0.000 0.292 197 T C 0.962 175.684 174.700 0.036 0.000 1.113 197 T CA -0.348 61.767 62.100 0.025 0.000 1.008 197 T CB 1.605 70.491 68.868 0.031 0.000 1.259 197 T HN 0.225 nan 8.240 nan 0.000 0.520 198 A N 0.480 123.318 122.820 0.030 0.000 1.969 198 A HA 0.055 4.375 4.320 -0.002 0.000 0.218 198 A C 2.285 179.893 177.584 0.040 0.000 1.169 198 A CA 1.670 53.725 52.037 0.030 0.000 0.635 198 A CB -0.974 18.038 19.000 0.020 0.000 0.810 198 A HN 0.898 nan 8.150 nan 0.000 0.445 199 M N -1.094 118.536 119.600 0.049 0.000 2.099 199 M HA -0.166 4.313 4.480 -0.002 0.000 0.262 199 M C 2.313 178.664 176.300 0.085 0.000 1.067 199 M CA 2.172 57.503 55.300 0.052 0.000 1.124 199 M CB -0.109 32.529 32.600 0.064 0.000 1.353 199 M HN 0.376 nan 8.290 nan 0.000 0.410 200 R N 0.706 121.278 120.500 0.121 0.000 2.081 200 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 200 R C 1.936 178.369 176.300 0.223 0.000 1.131 200 R CA 2.161 58.383 56.100 0.204 0.000 0.960 200 R CB -0.947 29.435 30.300 0.136 0.000 0.856 200 R HN 0.495 nan 8.270 nan 0.000 0.436 201 A N -0.695 122.201 122.820 0.127 0.000 1.933 201 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 201 A C 2.227 179.861 177.584 0.084 0.000 1.175 201 A CA 1.847 53.947 52.037 0.106 0.000 0.628 201 A CB -0.610 18.426 19.000 0.060 0.000 0.814 201 A HN 0.428 nan 8.150 nan 0.000 0.444 202 S N -0.293 115.436 115.700 0.049 0.000 2.383 202 S HA 0.025 4.494 4.470 -0.002 0.000 0.227 202 S C 2.273 176.839 174.600 -0.057 0.000 1.026 202 S CA 1.022 59.219 58.200 -0.005 0.000 0.981 202 S CB -0.353 62.833 63.200 -0.023 0.000 0.818 202 S HN 0.779 nan 8.310 nan 0.000 0.472 203 A N 0.306 123.106 122.820 -0.034 0.000 1.969 203 A HA 0.133 4.452 4.320 -0.002 0.000 0.218 203 A C 0.558 177.879 177.584 -0.438 0.000 1.169 203 A CA 0.920 52.817 52.037 -0.233 0.000 0.635 203 A CB -0.262 18.731 19.000 -0.013 0.000 0.810 203 A HN 0.460 nan 8.150 nan 0.000 0.445 204 F N -0.551 119.398 119.950 -0.001 0.000 2.531 204 F HA 0.314 4.840 4.527 -0.002 0.000 0.333 204 F C -1.747 174.054 175.800 0.002 0.000 1.292 204 F CA -1.779 56.230 58.000 0.014 0.000 1.184 204 F CB 1.544 40.578 39.000 0.057 0.000 1.426 204 F HN 0.062 nan 8.300 nan 0.000 0.559 205 P HA -0.118 nan 4.420 nan 0.000 0.223 205 P C 1.379 178.717 177.300 0.063 0.000 1.151 205 P CA 1.327 64.459 63.100 0.053 0.000 0.787 205 P CB -0.005 31.695 31.700 0.001 0.000 0.788 206 T N -3.623 110.980 114.554 0.081 0.000 3.086 206 T HA 0.051 4.400 4.350 -0.002 0.000 0.250 206 T C 0.704 175.453 174.700 0.081 0.000 1.074 206 T CA -0.408 61.733 62.100 0.068 0.000 0.988 206 T CB -0.460 68.442 68.868 0.056 0.000 0.988 206 T HN 0.265 nan 8.240 nan 0.000 0.530 207 E N 1.573 121.843 120.200 0.117 0.000 2.366 207 E HA 0.137 4.486 4.350 -0.002 0.000 0.266 207 E C -0.873 175.753 176.600 0.043 0.000 1.051 207 E CA -0.744 55.704 56.400 0.079 0.000 0.884 207 E CB 0.553 30.296 29.700 0.071 0.000 1.006 207 E HN 0.078 nan 8.360 nan 0.000 0.417 208 D N 4.046 124.458 120.400 0.019 0.000 2.336 208 D HA 0.114 4.753 4.640 -0.002 0.000 0.249 208 D C -1.749 174.551 176.300 0.000 0.000 1.213 208 D CA -2.551 51.456 54.000 0.010 0.000 0.870 208 D CB 1.484 42.287 40.800 0.005 0.000 1.076 208 D HN 0.263 nan 8.370 nan 0.000 0.483 209 P HA -0.081 nan 4.420 nan 0.000 0.226 209 P C 1.056 178.352 177.300 -0.007 0.000 1.153 209 P CA 0.584 63.684 63.100 -0.000 0.000 0.777 209 P CB 0.326 32.032 31.700 0.010 0.000 0.794 210 Q N -0.101 119.696 119.800 -0.005 0.000 2.364 210 Q HA -0.052 4.287 4.340 -0.002 0.000 0.207 210 Q C 1.589 177.583 176.000 -0.011 0.000 0.970 210 Q CA 1.009 56.808 55.803 -0.007 0.000 0.888 210 Q CB -0.317 28.419 28.738 -0.003 0.000 0.951 210 Q HN 0.421 nan 8.270 nan 0.000 0.469 211 K N -0.051 120.339 120.400 -0.016 0.000 2.432 211 K HA 0.104 4.424 4.320 -0.002 0.000 0.196 211 K C 0.496 177.078 176.600 -0.031 0.000 1.038 211 K CA 0.120 56.394 56.287 -0.022 0.000 0.986 211 K CB 0.286 32.770 32.500 -0.027 0.000 0.782 211 K HN 0.133 nan 8.250 nan 0.000 0.485 212 L N 1.616 122.819 121.223 -0.032 0.000 2.357 212 L HA 0.199 4.538 4.340 -0.002 0.000 0.273 212 L C 0.282 177.138 176.870 -0.024 0.000 1.080 212 L CA -0.707 54.111 54.840 -0.036 0.000 0.803 212 L CB 0.988 43.024 42.059 -0.039 0.000 1.174 212 L HN -0.074 nan 8.230 nan 0.000 0.443 213 K N 0.940 121.327 120.400 -0.022 0.000 2.414 213 K HA 0.133 4.452 4.320 -0.002 0.000 0.272 213 K C 0.211 176.802 176.600 -0.016 0.000 0.993 213 K CA -0.150 56.128 56.287 -0.015 0.000 0.964 213 K CB 0.618 33.112 32.500 -0.010 0.000 0.925 213 K HN 0.694 nan 8.250 nan 0.000 0.487 214 T N -0.662 113.881 114.554 -0.017 0.000 2.847 214 T HA 0.166 4.515 4.350 -0.002 0.000 0.279 214 T C -1.922 172.756 174.700 -0.037 0.000 0.984 214 T CA -1.878 60.208 62.100 -0.024 0.000 0.988 214 T CB 1.129 69.982 68.868 -0.024 0.000 1.040 214 T HN 0.211 nan 8.240 nan 0.000 0.528 215 P HA -0.067 nan 4.420 nan 0.000 0.216 215 P C 1.715 178.946 177.300 -0.115 0.000 1.153 215 P CA 1.656 64.695 63.100 -0.103 0.000 0.858 215 P CB -0.361 31.266 31.700 -0.122 0.000 0.789 216 A N -0.040 122.729 122.820 -0.084 0.000 1.940 216 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 216 A C 1.974 179.534 177.584 -0.040 0.000 1.176 216 A CA 2.174 54.170 52.037 -0.067 0.000 0.631 216 A CB -1.449 17.524 19.000 -0.045 0.000 0.814 216 A HN 0.120 nan 8.150 nan 0.000 0.446 217 D N 0.005 120.388 120.400 -0.028 0.000 2.178 217 D HA -0.121 4.518 4.640 -0.002 0.000 0.201 217 D C 1.701 178.003 176.300 0.003 0.000 0.980 217 D CA 1.614 55.608 54.000 -0.010 0.000 0.842 217 D CB -0.332 40.463 40.800 -0.009 0.000 0.948 217 D HN 0.776 nan 8.370 nan 0.000 0.472 218 I N -3.054 117.517 120.570 0.002 0.000 3.812 218 I HA 0.086 4.255 4.170 -0.002 0.000 0.320 218 I C 1.537 177.725 176.117 0.118 0.000 1.276 218 I CA -0.039 61.297 61.300 0.059 0.000 1.164 218 I CB 0.038 38.094 38.000 0.093 0.000 1.009 218 I HN -0.271 nan 8.210 nan 0.000 0.431 219 M N 1.359 120.979 119.600 0.033 0.000 2.279 219 M HA 0.019 4.498 4.480 -0.002 0.000 0.264 219 M C -0.365 176.018 176.300 0.137 0.000 1.062 219 M CA 1.256 56.587 55.300 0.053 0.000 1.099 219 M CB -2.144 30.431 32.600 -0.042 0.000 1.394 219 M HN 0.184 nan 8.290 nan 0.000 0.426 220 P HA -0.175 nan 4.420 nan 0.000 0.215 220 P C 1.821 179.173 177.300 0.085 0.000 1.157 220 P CA 1.043 64.174 63.100 0.051 0.000 0.874 220 P CB -0.192 31.511 31.700 0.004 0.000 0.790 221 L N -2.004 119.270 121.223 0.085 0.000 2.046 221 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 221 L C 2.200 179.122 176.870 0.086 0.000 1.077 221 L CA 1.804 56.668 54.840 0.039 0.000 0.747 221 L CB -1.412 40.618 42.059 -0.049 0.000 0.896 221 L HN -0.064 nan 8.230 nan 0.000 0.432 222 Y N -0.603 119.749 120.300 0.086 0.000 2.165 222 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 222 Y C 2.387 178.440 175.900 0.255 0.000 1.155 222 Y CA 1.892 60.079 58.100 0.146 0.000 1.164 222 Y CB -0.535 37.945 38.460 0.032 0.000 0.978 222 Y HN 0.139 nan 8.280 nan 0.000 0.513 223 L N -2.173 119.241 121.223 0.319 0.000 2.056 223 L HA -0.233 4.106 4.340 -0.002 0.000 0.207 223 L C 2.295 179.213 176.870 0.080 0.000 1.078 223 L CA 1.493 56.440 54.840 0.178 0.000 0.749 223 L CB -0.680 41.349 42.059 -0.050 0.000 0.901 223 L HN 0.412 nan 8.230 nan 0.000 0.433 224 W N 0.729 121.972 121.300 -0.095 0.000 2.338 224 W HA -0.212 4.447 4.660 -0.001 0.000 0.304 224 W C 2.171 178.585 176.519 -0.174 0.000 1.212 224 W CA 1.384 58.640 57.345 -0.149 0.000 1.264 224 W CB -0.158 29.192 29.460 -0.184 0.000 1.142 224 W HN -0.031 nan 8.180 nan 0.000 0.512 225 L N 0.277 121.413 121.223 -0.145 0.000 2.275 225 L HA -0.216 4.124 4.340 -0.002 0.000 0.215 225 L C 2.118 178.795 176.870 -0.323 0.000 1.119 225 L CA 0.685 55.315 54.840 -0.350 0.000 0.790 225 L CB -0.487 41.469 42.059 -0.172 0.000 0.919 225 L HN 0.079 nan 8.230 nan 0.000 0.443 226 M N -1.230 118.218 119.600 -0.254 0.000 2.492 226 M HA 0.188 4.667 4.480 -0.002 0.000 0.255 226 M C 1.211 177.344 176.300 -0.278 0.000 1.139 226 M CA 0.231 55.350 55.300 -0.302 0.000 1.096 226 M CB -0.640 31.683 32.600 -0.461 0.000 1.360 226 M HN 0.062 nan 8.290 nan 0.000 0.480 227 G N -0.076 108.563 108.800 -0.269 0.000 2.557 227 G HA2 0.217 4.177 3.960 -0.002 0.000 0.292 227 G HA3 0.217 4.177 3.960 -0.002 0.000 0.292 227 G C 0.029 174.768 174.900 -0.269 0.000 1.237 227 G CA -0.359 44.606 45.100 -0.225 0.000 0.978 227 G HN 0.133 nan 8.290 nan 0.000 0.498 228 D N -0.620 119.666 120.400 -0.191 0.000 2.317 228 D HA -0.017 4.622 4.640 -0.002 0.000 0.211 228 D C 1.471 177.652 176.300 -0.197 0.000 0.966 228 D CA 0.453 54.349 54.000 -0.173 0.000 0.876 228 D CB 0.195 40.934 40.800 -0.102 0.000 0.927 228 D HN 0.259 nan 8.370 nan 0.000 0.519 229 D N -0.355 119.913 120.400 -0.220 0.000 2.348 229 D HA -0.063 4.576 4.640 -0.002 0.000 0.216 229 D C 1.459 177.543 176.300 -0.360 0.000 0.970 229 D CA 0.524 54.427 54.000 -0.161 0.000 0.889 229 D CB -0.024 40.804 40.800 0.047 0.000 0.912 229 D HN 0.193 nan 8.370 nan 0.000 0.524 230 S N -0.989 114.250 115.700 -0.768 0.000 2.568 230 S HA 0.188 4.657 4.470 -0.002 0.000 0.232 230 S C 1.538 175.853 174.600 -0.476 0.000 0.975 230 S CA -0.518 57.068 58.200 -1.024 0.000 0.949 230 S CB 0.455 62.560 63.200 -1.825 0.000 0.829 230 S HN -0.022 nan 8.310 nan 0.000 0.479 231 R N 1.471 121.794 120.500 -0.295 0.000 2.159 231 R HA 0.124 4.463 4.340 -0.002 0.000 0.237 231 R C 1.539 177.776 176.300 -0.104 0.000 1.131 231 R CA 1.036 57.029 56.100 -0.178 0.000 0.982 231 R CB -0.032 30.191 30.300 -0.128 0.000 0.868 231 R HN 0.283 nan 8.270 nan 0.000 0.453 232 R N 0.380 120.839 120.500 -0.069 0.000 2.359 232 R HA 0.116 4.455 4.340 -0.002 0.000 0.231 232 R C -0.266 176.047 176.300 0.022 0.000 0.913 232 R CA 0.223 56.316 56.100 -0.012 0.000 1.075 232 R CB 0.464 30.771 30.300 0.011 0.000 1.087 232 R HN -0.043 nan 8.270 nan 0.000 0.515 233 K N 1.339 121.745 120.400 0.010 0.000 2.263 233 K HA 0.299 4.618 4.320 -0.002 0.000 0.272 233 K C -0.309 176.357 176.600 0.109 0.000 1.033 233 K CA -0.096 56.259 56.287 0.113 0.000 0.884 233 K CB 2.315 34.944 32.500 0.214 0.000 1.107 233 K HN -0.187 nan 8.250 nan 0.000 0.460 234 T N -0.812 113.813 114.554 0.119 0.000 2.868 234 T HA 0.505 4.854 4.350 -0.002 0.000 0.306 234 T C 0.330 175.081 174.700 0.085 0.000 1.224 234 T CA 0.512 62.675 62.100 0.105 0.000 1.012 234 T CB 1.203 70.117 68.868 0.077 0.000 1.221 234 T HN 0.752 nan 8.240 nan 0.000 0.499 235 G N 2.278 111.126 108.800 0.080 0.000 2.148 235 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.254 235 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.254 235 G C 0.037 174.921 174.900 -0.027 0.000 0.981 235 G CA 0.714 45.834 45.100 0.034 0.000 0.670 235 G HN 0.704 nan 8.290 nan 0.000 0.528 236 M N 0.274 119.842 119.600 -0.053 0.000 2.644 236 M HA 0.571 5.050 4.480 -0.002 0.000 0.316 236 M C -0.136 175.963 176.300 -0.335 0.000 1.200 236 M CA -0.464 54.669 55.300 -0.278 0.000 0.944 236 M CB 2.155 34.449 32.600 -0.510 0.000 1.691 236 M HN 0.025 nan 8.290 nan 0.000 0.471 237 T N 1.828 116.120 114.554 -0.437 0.000 2.792 237 T HA 0.632 4.981 4.350 -0.002 0.000 0.280 237 T C -1.101 173.340 174.700 -0.432 0.000 0.990 237 T CA -0.365 61.557 62.100 -0.296 0.000 0.960 237 T CB 0.393 69.151 68.868 -0.183 0.000 0.939 237 T HN 0.246 nan 8.240 nan 0.000 0.439 238 F N 1.633 121.577 119.950 -0.011 0.000 2.469 238 F HA 0.408 4.935 4.527 -0.001 0.000 0.332 238 F C 0.470 176.242 175.800 -0.046 0.000 1.103 238 F CA -1.146 56.838 58.000 -0.027 0.000 0.979 238 F CB 1.283 40.281 39.000 -0.002 0.000 1.137 238 F HN 0.364 nan 8.300 nan 0.000 0.463 239 D N 1.854 122.324 120.400 0.117 0.000 2.249 239 D HA 0.342 4.981 4.640 -0.002 0.000 0.246 239 D C 0.745 177.077 176.300 0.055 0.000 1.114 239 D CA 0.006 54.039 54.000 0.054 0.000 0.854 239 D CB 1.943 42.750 40.800 0.011 0.000 1.132 239 D HN 0.640 nan 8.370 nan 0.000 0.461 240 A N 3.296 126.149 122.820 0.055 0.000 2.014 240 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 240 A C 0.820 178.424 177.584 0.033 0.000 1.163 240 A CA 1.036 53.107 52.037 0.057 0.000 0.652 240 A CB 0.022 19.099 19.000 0.129 0.000 0.808 240 A HN 0.564 nan 8.150 nan 0.000 0.449 241 Q N 0.780 120.594 119.800 0.023 0.000 2.700 241 Q HA 0.312 4.651 4.340 -0.002 0.000 0.249 241 Q C -2.478 173.519 176.000 -0.006 0.000 1.033 241 Q CA -1.738 54.068 55.803 0.005 0.000 0.804 241 Q CB 1.422 30.162 28.738 0.003 0.000 1.164 241 Q HN 0.461 nan 8.270 nan 0.000 0.500 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 242 P CB 0.000 31.687 31.700 -0.021 0.000 0.726