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 1v0k_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESTLGAAAAQ SGRYFGTAIA SGRLSDSTYT SIAGREFNMV TAENEMKIDA DATA SEQUENCE TEPQRGQFNF SSADRVYNWA VQNGKQVRGH TLAWHSQQPG WMQSLSGSAL DATA SEQUENCE RQAMIDHING VMAHYKGKIV QWDVVNEAFA DGSSGARRDS NLQRSGNDWI DATA SEQUENCE EVAFRTARAA DPSAKLCYND YNVENWTWAK TQAMYNMVRD FKQRGVPIDC DATA SEQUENCE VGFQSHFNSG SPYNSNFRTT LQNFAALGVD VAITELDIQG APASTYANVT DATA SEQUENCE NDCLAVSRCL GITVWGVRDS DSWRSEQTPL LFNNDGSKKA AYTAVLDALN DATA SEQUENCE GG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.586 176.600 -0.023 0.000 1.382 2 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 2 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 3 S N -1.500 114.192 115.700 -0.013 0.000 2.535 3 S HA 0.123 4.604 4.470 0.018 0.000 0.214 3 S C 0.725 175.341 174.600 0.025 0.000 0.980 3 S CA 0.574 58.777 58.200 0.005 0.000 0.907 3 S CB -0.031 63.172 63.200 0.004 0.000 0.790 3 S HN 0.488 nan 8.310 nan 0.000 0.510 4 T N -1.339 113.213 114.554 -0.004 0.000 2.916 4 T HA 0.648 5.009 4.350 0.018 0.000 0.292 4 T C 0.871 175.517 174.700 -0.090 0.000 1.055 4 T CA -0.962 61.135 62.100 -0.006 0.000 1.009 4 T CB 1.151 70.003 68.868 -0.025 0.000 1.118 4 T HN 0.006 nan 8.240 nan 0.000 0.497 5 L N 1.092 122.206 121.223 -0.181 0.000 2.017 5 L HA 0.094 4.445 4.340 0.018 0.000 0.208 5 L C 3.003 179.822 176.870 -0.084 0.000 1.073 5 L CA 1.883 56.517 54.840 -0.344 0.000 0.745 5 L CB -1.081 40.565 42.059 -0.688 0.000 0.894 5 L HN 0.982 nan 8.230 nan 0.000 0.432 6 G N -0.428 108.389 108.800 0.027 0.000 2.421 6 G HA2 -0.245 3.726 3.960 0.018 0.000 0.216 6 G HA3 -0.245 3.726 3.960 0.018 0.000 0.216 6 G C 1.760 176.717 174.900 0.094 0.000 1.171 6 G CA 0.842 46.038 45.100 0.160 0.000 0.775 6 G HN 0.468 nan 8.290 nan 0.000 0.543 7 A N 1.007 123.847 122.820 0.033 0.000 1.930 7 A HA 0.329 4.660 4.320 0.018 0.000 0.217 7 A C 2.782 180.374 177.584 0.013 0.000 1.175 7 A CA 2.103 54.154 52.037 0.022 0.000 0.627 7 A CB -0.657 18.345 19.000 0.002 0.000 0.815 7 A HN 0.752 nan 8.150 nan 0.000 0.443 8 A N -0.072 122.741 122.820 -0.012 0.000 1.898 8 A HA 0.192 4.523 4.320 0.018 0.000 0.216 8 A C 2.484 180.073 177.584 0.007 0.000 1.181 8 A CA 1.912 53.934 52.037 -0.025 0.000 0.620 8 A CB -0.957 17.996 19.000 -0.079 0.000 0.819 8 A HN 1.017 nan 8.150 nan 0.000 0.442 9 A N -0.083 122.767 122.820 0.050 0.000 1.933 9 A HA 0.156 4.487 4.320 0.018 0.000 0.218 9 A C 2.439 180.063 177.584 0.067 0.000 1.175 9 A CA 1.975 54.066 52.037 0.090 0.000 0.628 9 A CB -0.923 18.193 19.000 0.194 0.000 0.814 9 A HN 1.081 nan 8.150 nan 0.000 0.444 10 A N -0.599 122.265 122.820 0.073 0.000 2.067 10 A HA -0.164 4.167 4.320 0.018 0.000 0.219 10 A C 1.994 179.601 177.584 0.038 0.000 1.158 10 A CA 1.426 53.501 52.037 0.064 0.000 0.661 10 A CB -0.523 18.516 19.000 0.064 0.000 0.801 10 A HN 0.685 nan 8.150 nan 0.000 0.452 11 Q N 0.193 120.009 119.800 0.025 0.000 2.181 11 Q HA -0.137 4.214 4.340 0.018 0.000 0.205 11 Q C 1.786 177.793 176.000 0.013 0.000 0.980 11 Q CA 1.675 57.486 55.803 0.014 0.000 0.862 11 Q CB -0.249 28.492 28.738 0.004 0.000 0.905 11 Q HN 0.791 nan 8.270 nan 0.000 0.429 12 S N -1.610 114.098 115.700 0.015 0.000 2.582 12 S HA 0.385 4.866 4.470 0.018 0.000 0.234 12 S C 1.111 175.720 174.600 0.015 0.000 0.961 12 S CA 0.054 58.260 58.200 0.010 0.000 0.953 12 S CB 0.824 64.025 63.200 0.002 0.000 0.800 12 S HN 0.480 nan 8.310 nan 0.000 0.471 13 G N 1.319 110.136 108.800 0.028 0.000 2.148 13 G HA2 -0.262 3.709 3.960 0.018 0.000 0.254 13 G HA3 -0.262 3.709 3.960 0.018 0.000 0.254 13 G C 0.120 175.050 174.900 0.050 0.000 0.981 13 G CA 0.089 45.213 45.100 0.039 0.000 0.670 13 G HN 0.615 nan 8.290 nan 0.000 0.528 14 R N -0.951 119.571 120.500 0.036 0.000 2.700 14 R HA 0.699 5.050 4.340 0.018 0.000 0.253 14 R C 0.165 176.517 176.300 0.086 0.000 1.091 14 R CA -0.567 55.532 56.100 -0.003 0.000 1.104 14 R CB 0.720 30.973 30.300 -0.078 0.000 1.202 14 R HN 0.476 nan 8.270 nan 0.000 0.532 15 Y N -1.517 118.832 120.300 0.082 0.000 2.587 15 Y HA 0.671 5.232 4.550 0.017 0.000 0.337 15 Y C -1.163 174.835 175.900 0.163 0.000 1.065 15 Y CA -1.641 56.527 58.100 0.113 0.000 1.126 15 Y CB 1.045 39.550 38.460 0.074 0.000 1.279 15 Y HN 0.395 nan 8.280 nan 0.000 0.489 16 F N 1.471 121.639 119.950 0.364 0.000 2.539 16 F HA 0.766 5.303 4.527 0.016 0.000 0.328 16 F C -0.006 176.121 175.800 0.545 0.000 1.148 16 F CA -0.793 57.427 58.000 0.367 0.000 0.940 16 F CB 1.523 40.665 39.000 0.237 0.000 1.194 16 F HN 0.938 nan 8.300 nan 0.000 0.438 17 G N 2.054 111.070 108.800 0.359 0.000 2.644 17 G HA2 0.617 4.588 3.960 0.018 0.000 0.307 17 G HA3 0.617 4.588 3.960 0.018 0.000 0.307 17 G C -1.363 173.421 174.900 -0.192 0.000 1.250 17 G CA -0.699 44.527 45.100 0.210 0.000 0.996 17 G HN 0.600 nan 8.290 nan 0.000 0.489 18 T N -1.683 112.574 114.554 -0.494 0.000 2.865 18 T HA 0.642 5.003 4.350 0.018 0.000 0.294 18 T C -0.441 174.010 174.700 -0.416 0.000 1.119 18 T CA 0.130 61.838 62.100 -0.654 0.000 1.007 18 T CB 1.373 69.445 68.868 -1.327 0.000 1.225 18 T HN 1.144 nan 8.240 nan 0.000 0.515 19 A N 2.972 125.493 122.820 -0.497 0.000 2.363 19 A HA 0.676 5.007 4.320 0.018 0.000 0.270 19 A C -0.390 176.915 177.584 -0.465 0.000 1.121 19 A CA -0.451 51.178 52.037 -0.680 0.000 0.800 19 A CB -0.027 18.094 19.000 -1.466 0.000 1.052 19 A HN 0.655 nan 8.150 nan 0.000 0.493 20 I N 1.581 121.947 120.570 -0.341 0.000 2.433 20 I HA 0.513 4.694 4.170 0.018 0.000 0.292 20 I C 0.404 176.416 176.117 -0.174 0.000 1.001 20 I CA -0.272 60.900 61.300 -0.213 0.000 1.119 20 I CB 1.381 39.233 38.000 -0.247 0.000 1.289 20 I HN 0.712 nan 8.210 nan 0.000 0.438 21 A N 3.988 126.734 122.820 -0.123 0.000 2.288 21 A HA 0.492 4.823 4.320 0.018 0.000 0.320 21 A C 0.979 178.465 177.584 -0.164 0.000 1.217 21 A CA -0.244 51.702 52.037 -0.152 0.000 0.840 21 A CB 0.899 19.786 19.000 -0.187 0.000 1.179 21 A HN 0.828 nan 8.150 nan 0.000 0.504 22 S N 2.420 118.058 115.700 -0.103 0.000 2.400 22 S HA -0.120 4.361 4.470 0.018 0.000 0.232 22 S C 1.721 176.254 174.600 -0.112 0.000 1.025 22 S CA 1.601 59.751 58.200 -0.084 0.000 0.993 22 S CB -0.589 62.603 63.200 -0.012 0.000 0.808 22 S HN 1.254 nan 8.310 nan 0.000 0.478 23 G N 1.234 109.960 108.800 -0.123 0.000 2.559 23 G HA2 -0.034 3.937 3.960 0.018 0.000 0.216 23 G HA3 -0.034 3.937 3.960 0.018 0.000 0.216 23 G C 1.550 176.327 174.900 -0.205 0.000 1.126 23 G CA 0.023 45.046 45.100 -0.128 0.000 0.778 23 G HN 0.582 nan 8.290 nan 0.000 0.543 24 R N -0.539 119.759 120.500 -0.336 0.000 2.334 24 R HA 0.330 4.681 4.340 0.018 0.000 0.216 24 R C 1.567 177.627 176.300 -0.400 0.000 0.905 24 R CA -0.263 55.503 56.100 -0.556 0.000 1.064 24 R CB 0.075 29.636 30.300 -1.232 0.000 1.046 24 R HN 0.292 nan 8.270 nan 0.000 0.508 25 L N 0.232 121.317 121.223 -0.230 0.000 2.610 25 L HA 0.035 4.386 4.340 0.018 0.000 0.232 25 L C 1.110 177.953 176.870 -0.045 0.000 1.149 25 L CA 0.700 55.454 54.840 -0.144 0.000 0.872 25 L CB 0.158 42.111 42.059 -0.178 0.000 0.992 25 L HN 0.068 nan 8.230 nan 0.000 0.447 26 S N -1.579 114.089 115.700 -0.054 0.000 2.556 26 S HA 0.019 4.500 4.470 0.018 0.000 0.216 26 S C 0.417 175.012 174.600 -0.009 0.000 0.970 26 S CA -0.176 58.016 58.200 -0.014 0.000 0.912 26 S CB -0.095 63.094 63.200 -0.018 0.000 0.790 26 S HN 0.272 nan 8.310 nan 0.000 0.504 27 D N 1.247 121.632 120.400 -0.025 0.000 2.347 27 D HA 0.283 4.934 4.640 0.018 0.000 0.235 27 D C 0.593 176.936 176.300 0.072 0.000 1.149 27 D CA -0.021 53.979 54.000 0.001 0.000 0.850 27 D CB 1.251 42.015 40.800 -0.059 0.000 1.061 27 D HN -0.078 nan 8.370 nan 0.000 0.487 28 S N 2.040 117.774 115.700 0.058 0.000 2.423 28 S HA -0.109 4.372 4.470 0.018 0.000 0.231 28 S C 1.815 176.454 174.600 0.066 0.000 1.014 28 S CA 1.015 59.256 58.200 0.068 0.000 0.965 28 S CB 0.139 63.366 63.200 0.045 0.000 0.785 28 S HN 0.599 nan 8.310 nan 0.000 0.495 29 T N 0.723 115.311 114.554 0.057 0.000 2.737 29 T HA -0.091 4.270 4.350 0.018 0.000 0.265 29 T C 1.522 176.250 174.700 0.048 0.000 1.038 29 T CA 1.244 63.365 62.100 0.036 0.000 1.144 29 T CB -0.437 68.448 68.868 0.029 0.000 0.866 29 T HN 0.504 nan 8.240 nan 0.000 0.434 30 Y N 2.486 122.750 120.300 -0.060 0.000 2.097 30 Y HA -0.239 4.320 4.550 0.016 0.000 0.282 30 Y C 2.841 178.711 175.900 -0.050 0.000 1.152 30 Y CA 2.070 60.119 58.100 -0.084 0.000 1.136 30 Y CB -0.762 37.630 38.460 -0.112 0.000 0.975 30 Y HN 0.331 nan 8.280 nan 0.000 0.498 31 T N -2.499 112.135 114.554 0.133 0.000 2.867 31 T HA -0.154 4.207 4.350 0.018 0.000 0.268 31 T C 2.044 176.874 174.700 0.216 0.000 1.057 31 T CA 1.401 63.611 62.100 0.184 0.000 1.136 31 T CB -0.979 68.077 68.868 0.314 0.000 0.874 31 T HN 0.471 nan 8.240 nan 0.000 0.466 32 S N 1.565 117.324 115.700 0.098 0.000 2.395 32 S HA 0.105 4.586 4.470 0.018 0.000 0.225 32 S C 2.117 176.706 174.600 -0.017 0.000 1.027 32 S CA 0.490 58.720 58.200 0.051 0.000 0.965 32 S CB -0.790 62.423 63.200 0.022 0.000 0.812 32 S HN 0.539 nan 8.310 nan 0.000 0.482 33 I N 2.330 122.841 120.570 -0.099 0.000 2.202 33 I HA -0.084 4.097 4.170 0.018 0.000 0.242 33 I C 3.097 179.112 176.117 -0.169 0.000 1.091 33 I CA 1.121 62.282 61.300 -0.232 0.000 1.368 33 I CB -0.657 37.080 38.000 -0.438 0.000 1.058 33 I HN 0.419 nan 8.210 nan 0.000 0.410 34 A N 1.023 123.793 122.820 -0.083 0.000 1.933 34 A HA -0.109 4.222 4.320 0.018 0.000 0.218 34 A C 2.431 180.224 177.584 0.348 0.000 1.175 34 A CA 1.815 53.967 52.037 0.192 0.000 0.628 34 A CB -1.399 17.528 19.000 -0.122 0.000 0.814 34 A HN 0.459 nan 8.150 nan 0.000 0.444 35 G N -0.475 108.503 108.800 0.297 0.000 2.446 35 G HA2 -0.290 3.681 3.960 0.018 0.000 0.217 35 G HA3 -0.290 3.681 3.960 0.018 0.000 0.217 35 G C 1.762 176.674 174.900 0.020 0.000 1.168 35 G CA 1.124 46.297 45.100 0.123 0.000 0.771 35 G HN 0.574 nan 8.290 nan 0.000 0.551 36 R N 0.056 120.549 120.500 -0.013 0.000 2.075 36 R HA -0.029 4.322 4.340 0.018 0.000 0.232 36 R C 2.208 178.457 176.300 -0.085 0.000 1.126 36 R CA 1.435 57.502 56.100 -0.054 0.000 0.963 36 R CB -0.072 30.184 30.300 -0.073 0.000 0.858 36 R HN 0.239 nan 8.270 nan 0.000 0.435 37 E N -0.710 119.381 120.200 -0.181 0.000 2.276 37 E HA 0.046 4.407 4.350 0.018 0.000 0.193 37 E C -0.321 175.998 176.600 -0.467 0.000 0.983 37 E CA 0.425 56.581 56.400 -0.406 0.000 0.861 37 E CB 0.354 29.620 29.700 -0.722 0.000 0.817 37 E HN 0.115 nan 8.360 nan 0.000 0.485 38 F N 1.490 121.526 119.950 0.145 0.000 2.522 38 F HA 0.234 4.770 4.527 0.015 0.000 0.324 38 F C 0.945 176.818 175.800 0.123 0.000 1.077 38 F CA -1.140 56.975 58.000 0.191 0.000 0.944 38 F CB 1.043 40.160 39.000 0.196 0.000 1.175 38 F HN -0.182 nan 8.300 nan 0.000 0.468 39 N N 0.980 119.879 118.700 0.332 0.000 2.235 39 N HA 0.330 5.080 4.740 0.018 0.000 0.231 39 N C -0.705 174.870 175.510 0.108 0.000 1.177 39 N CA -0.063 53.092 53.050 0.175 0.000 0.874 39 N CB 0.754 39.327 38.487 0.143 0.000 1.097 39 N HN 0.587 nan 8.380 nan 0.000 0.518 40 M N 0.270 119.943 119.600 0.123 0.000 2.421 40 M HA 0.548 5.039 4.480 0.018 0.000 0.287 40 M C -2.218 174.058 176.300 -0.039 0.000 1.183 40 M CA -0.696 54.561 55.300 -0.072 0.000 0.916 40 M CB 2.455 34.866 32.600 -0.315 0.000 1.701 40 M HN -0.166 nan 8.290 nan 0.000 0.470 41 V N 2.782 122.642 119.914 -0.090 0.000 2.709 41 V HA 0.757 4.888 4.120 0.018 0.000 0.308 41 V C -0.706 175.314 176.094 -0.123 0.000 1.062 41 V CA -0.559 61.696 62.300 -0.075 0.000 0.901 41 V CB 2.464 34.303 31.823 0.027 0.000 1.003 41 V HN 0.901 nan 8.190 nan 0.000 0.425 42 T N 3.494 117.965 114.554 -0.138 0.000 2.807 42 T HA 0.655 5.016 4.350 0.018 0.000 0.279 42 T C 0.118 174.737 174.700 -0.134 0.000 0.993 42 T CA -0.267 61.765 62.100 -0.113 0.000 0.970 42 T CB 1.647 70.495 68.868 -0.034 0.000 0.950 42 T HN 0.953 nan 8.240 nan 0.000 0.441 43 A N 2.020 124.807 122.820 -0.055 0.000 2.492 43 A HA 0.232 4.563 4.320 0.018 0.000 0.254 43 A C 1.357 178.924 177.584 -0.028 0.000 1.091 43 A CA -0.322 51.697 52.037 -0.030 0.000 0.768 43 A CB -0.011 19.021 19.000 0.055 0.000 1.028 43 A HN 1.058 nan 8.150 nan 0.000 0.498 44 E N 1.854 121.963 120.200 -0.153 0.000 2.106 44 E HA -0.148 4.213 4.350 0.018 0.000 0.192 44 E C 0.647 177.323 176.600 0.126 0.000 0.984 44 E CA 1.538 57.820 56.400 -0.196 0.000 0.806 44 E CB 0.086 29.583 29.700 -0.338 0.000 0.750 44 E HN 0.812 nan 8.360 nan 0.000 0.458 45 N N -1.104 117.665 118.700 0.116 0.000 2.028 45 N HA -0.007 4.744 4.740 0.018 0.000 0.230 45 N C 0.612 176.223 175.510 0.169 0.000 1.354 45 N CA 0.156 53.311 53.050 0.174 0.000 0.855 45 N CB 0.515 39.076 38.487 0.124 0.000 1.111 45 N HN -0.015 nan 8.380 nan 0.000 0.480 46 E N 0.660 120.947 120.200 0.146 0.000 2.358 46 E HA 0.170 4.531 4.350 0.018 0.000 0.195 46 E C 1.221 177.957 176.600 0.226 0.000 1.010 46 E CA 0.726 57.223 56.400 0.161 0.000 0.856 46 E CB 0.079 29.866 29.700 0.144 0.000 0.795 46 E HN 0.294 nan 8.360 nan 0.000 0.504 47 M N 0.102 119.852 119.600 0.250 0.000 2.383 47 M HA 0.149 4.640 4.480 0.018 0.000 0.247 47 M C 0.032 176.536 176.300 0.339 0.000 1.117 47 M CA 0.012 55.512 55.300 0.334 0.000 0.995 47 M CB 0.444 33.228 32.600 0.307 0.000 1.480 47 M HN -0.149 nan 8.290 nan 0.000 0.485 48 K N 0.448 121.009 120.400 0.268 0.000 2.132 48 K HA 0.253 4.584 4.320 0.018 0.000 0.240 48 K C 1.064 177.798 176.600 0.224 0.000 1.036 48 K CA -0.245 56.187 56.287 0.242 0.000 0.888 48 K CB 1.177 33.823 32.500 0.243 0.000 1.071 48 K HN 0.061 nan 8.250 nan 0.000 0.502 49 I N 1.171 121.813 120.570 0.121 0.000 2.252 49 I HA -0.275 3.906 4.170 0.018 0.000 0.245 49 I C 1.964 178.049 176.117 -0.053 0.000 1.102 49 I CA 1.268 62.519 61.300 -0.081 0.000 1.385 49 I CB -0.454 37.327 38.000 -0.364 0.000 1.064 49 I HN 0.721 nan 8.210 nan 0.000 0.414 50 D N 1.872 122.235 120.400 -0.062 0.000 2.144 50 D HA -0.174 4.477 4.640 0.018 0.000 0.199 50 D C 2.018 178.330 176.300 0.021 0.000 0.984 50 D CA 1.561 55.529 54.000 -0.054 0.000 0.834 50 D CB -0.379 40.370 40.800 -0.084 0.000 0.955 50 D HN 0.330 nan 8.370 nan 0.000 0.465 51 A N 0.562 123.420 122.820 0.063 0.000 1.897 51 A HA -0.064 4.267 4.320 0.018 0.000 0.215 51 A C 2.385 180.008 177.584 0.064 0.000 1.181 51 A CA 2.376 54.457 52.037 0.074 0.000 0.620 51 A CB -0.952 18.114 19.000 0.111 0.000 0.821 51 A HN 0.461 nan 8.150 nan 0.000 0.443 52 T N -3.161 111.467 114.554 0.123 0.000 3.035 52 T HA 0.115 4.476 4.350 0.018 0.000 0.259 52 T C 0.730 175.417 174.700 -0.021 0.000 1.078 52 T CA 1.023 63.161 62.100 0.062 0.000 1.132 52 T CB 0.041 69.077 68.868 0.280 0.000 0.900 52 T HN 0.449 nan 8.240 nan 0.000 0.480 53 E N 1.492 121.724 120.200 0.054 0.000 3.386 53 E HA 0.277 4.638 4.350 0.018 0.000 0.236 53 E C -2.364 174.298 176.600 0.102 0.000 1.227 53 E CA -2.121 54.195 56.400 -0.140 0.000 0.970 53 E CB 1.394 31.045 29.700 -0.082 0.000 1.343 53 E HN 0.123 nan 8.360 nan 0.000 0.397 54 P HA -0.126 nan 4.420 nan 0.000 0.218 54 P C -0.227 177.190 177.300 0.195 0.000 1.148 54 P CA 1.084 64.247 63.100 0.105 0.000 0.822 54 P CB 0.287 31.990 31.700 0.006 0.000 0.784 55 Q N -1.390 118.358 119.800 -0.087 0.000 2.397 55 Q HA 0.280 4.631 4.340 0.018 0.000 0.275 55 Q C -0.339 175.061 176.000 -1.001 0.000 1.090 55 Q CA -0.977 54.550 55.803 -0.461 0.000 0.809 55 Q CB 1.895 30.454 28.738 -0.298 0.000 1.362 55 Q HN -0.036 nan 8.270 nan 0.000 0.431 56 R N -0.046 119.384 120.500 -1.784 0.000 2.480 56 R HA 0.192 4.542 4.340 0.018 0.000 0.303 56 R C 0.857 176.682 176.300 -0.791 0.000 0.985 56 R CA 1.726 56.795 56.100 -1.718 0.000 1.051 56 R CB -0.347 29.075 30.300 -1.463 0.000 0.935 56 R HN 0.931 nan 8.270 nan 0.000 0.410 57 G N 3.225 111.653 108.800 -0.620 0.000 2.179 57 G HA2 -0.305 3.665 3.960 0.018 0.000 0.260 57 G HA3 -0.305 3.665 3.960 0.018 0.000 0.260 57 G C -0.081 174.670 174.900 -0.249 0.000 0.977 57 G CA 0.264 45.182 45.100 -0.303 0.000 0.641 57 G HN 0.635 nan 8.290 nan 0.000 0.533 58 Q N 0.021 119.572 119.800 -0.415 0.000 2.644 58 Q HA 0.539 4.890 4.340 0.018 0.000 0.245 58 Q C -0.371 175.441 176.000 -0.314 0.000 1.064 58 Q CA -0.599 55.055 55.803 -0.248 0.000 0.860 58 Q CB 0.441 29.051 28.738 -0.213 0.000 1.145 58 Q HN 0.354 nan 8.270 nan 0.000 0.515 59 F N 1.346 121.194 119.950 -0.170 0.000 2.450 59 F HA 0.160 4.698 4.527 0.018 0.000 0.339 59 F C 1.016 176.576 175.800 -0.400 0.000 1.146 59 F CA -0.052 57.735 58.000 -0.355 0.000 1.267 59 F CB 0.583 39.291 39.000 -0.486 0.000 1.178 59 F HN 0.319 nan 8.300 nan 0.000 0.585 60 N N 2.335 120.804 118.700 -0.386 0.000 2.577 60 N HA 0.192 4.943 4.740 0.018 0.000 0.275 60 N C -0.856 174.453 175.510 -0.336 0.000 1.091 60 N CA -0.377 52.523 53.050 -0.250 0.000 0.843 60 N CB 0.274 38.696 38.487 -0.108 0.000 1.295 60 N HN 0.358 nan 8.380 nan 0.000 0.530 61 F N 0.964 120.915 119.950 0.002 0.000 2.660 61 F HA 0.127 4.665 4.527 0.018 0.000 0.302 61 F C 2.270 178.120 175.800 0.084 0.000 1.103 61 F CA -0.139 57.851 58.000 -0.017 0.000 1.340 61 F CB 0.031 38.800 39.000 -0.386 0.000 1.048 61 F HN 0.444 nan 8.300 nan 0.000 0.551 62 S N -0.224 115.588 115.700 0.187 0.000 2.348 62 S HA -0.228 4.253 4.470 0.018 0.000 0.221 62 S C 2.326 177.037 174.600 0.184 0.000 1.033 62 S CA 1.574 59.877 58.200 0.173 0.000 1.010 62 S CB -1.058 62.209 63.200 0.112 0.000 0.891 62 S HN 0.398 nan 8.310 nan 0.000 0.442 63 S N 2.706 118.501 115.700 0.159 0.000 2.387 63 S HA 0.220 4.701 4.470 0.018 0.000 0.226 63 S C 2.149 176.870 174.600 0.202 0.000 1.026 63 S CA 0.737 59.026 58.200 0.149 0.000 0.972 63 S CB -0.996 62.266 63.200 0.105 0.000 0.814 63 S HN 0.812 nan 8.310 nan 0.000 0.477 64 A N 2.481 125.465 122.820 0.274 0.000 1.883 64 A HA -0.149 4.182 4.320 0.018 0.000 0.217 64 A C 1.963 179.797 177.584 0.416 0.000 1.186 64 A CA 1.880 54.132 52.037 0.358 0.000 0.624 64 A CB -0.981 18.338 19.000 0.532 0.000 0.822 64 A HN 0.508 nan 8.150 nan 0.000 0.444 65 D N -0.841 119.825 120.400 0.443 0.000 2.219 65 D HA -0.069 4.582 4.640 0.018 0.000 0.205 65 D C 2.172 178.684 176.300 0.352 0.000 0.970 65 D CA 0.696 54.967 54.000 0.453 0.000 0.851 65 D CB -0.315 40.720 40.800 0.392 0.000 0.943 65 D HN 0.433 nan 8.370 nan 0.000 0.488 66 R N 0.301 120.959 120.500 0.264 0.000 2.091 66 R HA -0.083 4.268 4.340 0.018 0.000 0.238 66 R C 2.300 178.740 176.300 0.234 0.000 1.136 66 R CA 0.806 57.035 56.100 0.215 0.000 0.959 66 R CB -0.344 30.046 30.300 0.150 0.000 0.856 66 R HN 0.109 nan 8.270 nan 0.000 0.437 67 V N 0.081 120.125 119.914 0.216 0.000 2.307 67 V HA -0.265 3.866 4.120 0.018 0.000 0.245 67 V C 1.973 178.212 176.094 0.241 0.000 1.045 67 V CA 1.727 64.143 62.300 0.192 0.000 1.024 67 V CB -0.697 31.194 31.823 0.114 0.000 0.651 67 V HN 0.293 nan 8.190 nan 0.000 0.449 68 Y N 1.980 122.375 120.300 0.158 0.000 2.128 68 Y HA -0.264 4.297 4.550 0.018 0.000 0.284 68 Y C 2.551 178.537 175.900 0.143 0.000 1.154 68 Y CA 2.170 60.344 58.100 0.124 0.000 1.149 68 Y CB -0.393 38.174 38.460 0.179 0.000 0.976 68 Y HN 0.269 nan 8.280 nan 0.000 0.505 69 N N -0.468 118.320 118.700 0.147 0.000 2.120 69 N HA -0.230 4.520 4.740 0.018 0.000 0.188 69 N C 1.588 177.104 175.510 0.009 0.000 1.024 69 N CA 1.550 54.629 53.050 0.047 0.000 0.852 69 N CB -1.117 37.478 38.487 0.181 0.000 1.003 69 N HN 0.649 nan 8.380 nan 0.000 0.424 70 W N 2.119 123.393 121.300 -0.043 0.000 2.335 70 W HA -0.132 4.541 4.660 0.021 0.000 0.311 70 W C 2.379 178.841 176.519 -0.096 0.000 1.213 70 W CA 2.384 59.703 57.345 -0.043 0.000 1.274 70 W CB -0.372 29.085 29.460 -0.004 0.000 1.148 70 W HN 0.083 nan 8.180 nan 0.000 0.498 71 A N -0.213 122.654 122.820 0.078 0.000 1.865 71 A HA -0.224 4.107 4.320 0.018 0.000 0.217 71 A C 2.005 179.392 177.584 -0.329 0.000 1.191 71 A CA 2.634 54.602 52.037 -0.116 0.000 0.623 71 A CB -1.319 17.644 19.000 -0.061 0.000 0.826 71 A HN 0.192 nan 8.150 nan 0.000 0.444 72 V N -0.132 119.546 119.914 -0.393 0.000 2.427 72 V HA -0.300 3.831 4.120 0.018 0.000 0.248 72 V C 2.603 178.532 176.094 -0.274 0.000 1.051 72 V CA 2.197 64.288 62.300 -0.347 0.000 1.048 72 V CB -0.960 30.619 31.823 -0.406 0.000 0.666 72 V HN 0.643 nan 8.190 nan 0.000 0.456 73 Q N 0.071 119.698 119.800 -0.287 0.000 2.181 73 Q HA -0.152 4.199 4.340 0.018 0.000 0.205 73 Q C 1.552 177.349 176.000 -0.337 0.000 0.980 73 Q CA 1.353 56.997 55.803 -0.265 0.000 0.862 73 Q CB -0.163 28.430 28.738 -0.243 0.000 0.905 73 Q HN 0.626 nan 8.270 nan 0.000 0.429 74 N N -0.978 117.421 118.700 -0.502 0.000 2.268 74 N HA 0.078 4.829 4.740 0.018 0.000 0.204 74 N C 0.201 175.515 175.510 -0.327 0.000 1.124 74 N CA 0.748 53.485 53.050 -0.521 0.000 0.838 74 N CB 1.379 39.275 38.487 -0.986 0.000 0.994 74 N HN 0.338 nan 8.380 nan 0.000 0.489 75 G N 1.305 109.956 108.800 -0.247 0.000 2.147 75 G HA2 -0.281 3.690 3.960 0.018 0.000 0.244 75 G HA3 -0.281 3.690 3.960 0.018 0.000 0.244 75 G C -0.149 174.678 174.900 -0.122 0.000 1.005 75 G CA 0.213 45.219 45.100 -0.156 0.000 0.713 75 G HN 0.259 nan 8.290 nan 0.000 0.515 76 K N 0.254 120.564 120.400 -0.150 0.000 2.156 76 K HA 0.622 4.953 4.320 0.018 0.000 0.254 76 K C 0.755 177.284 176.600 -0.119 0.000 0.950 76 K CA -0.583 55.647 56.287 -0.095 0.000 0.849 76 K CB 1.322 33.789 32.500 -0.055 0.000 1.100 76 K HN 0.388 nan 8.250 nan 0.000 0.434 77 Q N 0.361 120.098 119.800 -0.104 0.000 2.407 77 Q HA 0.441 4.792 4.340 0.018 0.000 0.214 77 Q C -0.647 175.259 176.000 -0.155 0.000 1.043 77 Q CA -0.748 54.979 55.803 -0.126 0.000 0.983 77 Q CB 1.064 29.724 28.738 -0.131 0.000 1.211 77 Q HN 0.213 nan 8.270 nan 0.000 0.564 78 V N 1.054 120.874 119.914 -0.157 0.000 2.638 78 V HA 0.371 4.502 4.120 0.018 0.000 0.306 78 V C -0.698 175.234 176.094 -0.271 0.000 1.052 78 V CA -0.811 61.382 62.300 -0.179 0.000 0.885 78 V CB 1.835 33.602 31.823 -0.093 0.000 0.999 78 V HN 0.637 nan 8.190 nan 0.000 0.424 79 R N 2.569 122.897 120.500 -0.286 0.000 2.254 79 R HA 0.574 4.925 4.340 0.018 0.000 0.318 79 R C 0.427 176.475 176.300 -0.421 0.000 1.031 79 R CA -0.388 55.519 56.100 -0.322 0.000 0.905 79 R CB 1.568 31.748 30.300 -0.199 0.000 1.050 79 R HN 0.892 nan 8.270 nan 0.000 0.456 80 G N 1.508 109.825 108.800 -0.805 0.000 2.370 80 G HA2 0.189 4.160 3.960 0.018 0.000 0.272 80 G HA3 0.189 4.160 3.960 0.018 0.000 0.272 80 G C -1.001 173.754 174.900 -0.242 0.000 1.208 80 G CA -0.059 44.329 45.100 -1.186 0.000 0.856 80 G HN 0.656 nan 8.290 nan 0.000 0.500 81 H N 0.102 119.148 119.070 -0.039 0.000 3.108 81 H HA 0.605 5.172 4.556 0.019 0.000 0.329 81 H C -0.781 174.673 175.328 0.211 0.000 0.978 81 H CA -0.271 55.837 56.048 0.100 0.000 1.413 81 H CB 2.001 31.783 29.762 0.034 0.000 1.670 81 H HN 0.651 nan 8.280 nan 0.000 0.512 82 T N 4.522 119.045 114.554 -0.051 0.000 2.889 82 T HA 0.257 4.618 4.350 0.018 0.000 0.315 82 T C 0.308 175.068 174.700 0.099 0.000 1.291 82 T CA -0.649 61.386 62.100 -0.109 0.000 1.028 82 T CB 1.086 69.535 68.868 -0.699 0.000 1.235 82 T HN 0.568 nan 8.240 nan 0.000 0.491 83 L N 1.971 123.248 121.223 0.089 0.000 2.354 83 L HA 0.584 4.934 4.340 0.018 0.000 0.212 83 L C 1.073 178.051 176.870 0.179 0.000 1.091 83 L CA 0.254 55.160 54.840 0.110 0.000 0.828 83 L CB 0.103 42.097 42.059 -0.109 0.000 0.973 83 L HN 0.714 nan 8.230 nan 0.000 0.461 84 A N -0.861 122.055 122.820 0.161 0.000 2.442 84 A HA 0.552 4.883 4.320 0.018 0.000 0.284 84 A C -2.136 175.688 177.584 0.400 0.000 1.058 84 A CA -0.214 51.981 52.037 0.262 0.000 0.738 84 A CB 0.960 20.160 19.000 0.334 0.000 1.242 84 A HN 0.126 nan 8.150 nan 0.000 0.421 85 W N 4.023 125.366 121.300 0.072 0.000 3.419 85 W HA 0.349 5.018 4.660 0.016 0.000 0.298 85 W C 0.617 177.093 176.519 -0.072 0.000 1.260 85 W CA -0.827 56.545 57.345 0.045 0.000 1.199 85 W CB 0.803 30.216 29.460 -0.078 0.000 1.349 85 W HN 0.841 nan 8.180 nan 0.000 0.557 86 H N 1.163 120.219 119.070 -0.024 0.000 2.457 86 H HA 0.067 4.634 4.556 0.018 0.000 0.294 86 H C 0.670 175.681 175.328 -0.529 0.000 1.064 86 H CA 1.377 57.259 56.048 -0.276 0.000 1.330 86 H CB -0.194 29.471 29.762 -0.162 0.000 1.395 86 H HN 0.133 nan 8.280 nan 0.000 0.541 87 S N 0.166 114.795 115.700 -1.785 0.000 2.607 87 S HA 0.057 4.538 4.470 0.018 0.000 0.272 87 S C 0.458 174.480 174.600 -0.964 0.000 1.166 87 S CA 0.116 57.388 58.200 -1.547 0.000 1.021 87 S CB 0.475 62.399 63.200 -2.126 0.000 1.113 87 S HN 0.653 nan 8.310 nan 0.000 0.531 88 Q N 0.817 120.222 119.800 -0.658 0.000 2.451 88 Q HA -0.210 4.141 4.340 0.018 0.000 0.305 88 Q C -1.151 174.654 176.000 -0.325 0.000 1.345 88 Q CA 0.904 56.464 55.803 -0.405 0.000 0.854 88 Q CB -1.940 26.601 28.738 -0.329 0.000 1.162 88 Q HN 0.740 nan 8.270 nan 0.000 0.440 89 Q N 1.358 120.929 119.800 -0.381 0.000 2.227 89 Q HA 0.605 4.956 4.340 0.018 0.000 0.245 89 Q C -2.153 173.612 176.000 -0.392 0.000 0.926 89 Q CA -1.772 53.791 55.803 -0.400 0.000 0.895 89 Q CB 1.034 29.506 28.738 -0.443 0.000 1.230 89 Q HN 0.327 nan 8.270 nan 0.000 0.450 90 P HA -0.095 nan 4.420 nan 0.000 0.270 90 P C 0.321 177.330 177.300 -0.485 0.000 1.223 90 P CA 0.258 63.108 63.100 -0.416 0.000 0.785 90 P CB 0.525 31.958 31.700 -0.445 0.000 0.923 91 G N 1.973 110.625 108.800 -0.248 0.000 2.469 91 G HA2 -0.247 3.724 3.960 0.018 0.000 0.220 91 G HA3 -0.247 3.724 3.960 0.018 0.000 0.220 91 G C 1.385 176.191 174.900 -0.157 0.000 1.136 91 G CA 0.400 45.398 45.100 -0.169 0.000 0.759 91 G HN 0.752 nan 8.290 nan 0.000 0.562 92 W N -0.042 121.204 121.300 -0.090 0.000 2.374 92 W HA 0.014 4.685 4.660 0.018 0.000 0.288 92 W C 2.054 178.520 176.519 -0.088 0.000 1.218 92 W CA 1.033 58.328 57.345 -0.084 0.000 1.245 92 W CB -0.794 28.613 29.460 -0.089 0.000 1.126 92 W HN 0.287 nan 8.180 nan 0.000 0.545 93 M N 1.381 120.424 119.600 -0.928 0.000 2.287 93 M HA -0.126 4.365 4.480 0.018 0.000 0.266 93 M C 2.435 178.492 176.300 -0.405 0.000 1.079 93 M CA 1.515 56.311 55.300 -0.840 0.000 1.146 93 M CB -0.270 31.550 32.600 -1.301 0.000 1.374 93 M HN -0.026 nan 8.290 nan 0.000 0.435 94 Q N -0.408 119.173 119.800 -0.366 0.000 2.181 94 Q HA -0.138 4.212 4.340 0.018 0.000 0.205 94 Q C 1.761 177.673 176.000 -0.147 0.000 0.980 94 Q CA 1.781 57.444 55.803 -0.234 0.000 0.862 94 Q CB -0.114 28.502 28.738 -0.204 0.000 0.905 94 Q HN 0.490 nan 8.270 nan 0.000 0.429 95 S N 0.195 115.833 115.700 -0.104 0.000 2.522 95 S HA 0.070 4.551 4.470 0.018 0.000 0.227 95 S C 0.649 175.231 174.600 -0.029 0.000 0.986 95 S CA 0.272 58.445 58.200 -0.044 0.000 0.929 95 S CB 0.101 63.303 63.200 0.002 0.000 0.769 95 S HN 0.195 nan 8.310 nan 0.000 0.529 96 L N 1.780 122.978 121.223 -0.042 0.000 2.360 96 L HA 0.514 4.864 4.340 0.018 0.000 0.271 96 L C 0.294 177.134 176.870 -0.050 0.000 1.057 96 L CA -0.513 54.316 54.840 -0.018 0.000 0.803 96 L CB 1.460 43.530 42.059 0.019 0.000 1.207 96 L HN 0.127 nan 8.230 nan 0.000 0.445 97 S N 0.006 115.687 115.700 -0.032 0.000 2.651 97 S HA 0.870 5.351 4.470 0.018 0.000 0.279 97 S C 0.074 174.659 174.600 -0.024 0.000 1.148 97 S CA -0.205 57.969 58.200 -0.044 0.000 0.837 97 S CB 1.658 64.834 63.200 -0.041 0.000 1.138 97 S HN 1.127 nan 8.310 nan 0.000 0.478 98 G N 1.798 110.582 108.800 -0.027 0.000 2.614 98 G HA2 -0.318 3.653 3.960 0.018 0.000 0.303 98 G HA3 -0.318 3.653 3.960 0.018 0.000 0.303 98 G C 1.000 175.905 174.900 0.008 0.000 1.270 98 G CA 0.596 45.692 45.100 -0.006 0.000 0.988 98 G HN 1.441 nan 8.290 nan 0.000 0.551 99 S N 0.503 116.213 115.700 0.017 0.000 2.399 99 S HA 0.070 4.551 4.470 0.018 0.000 0.231 99 S C 2.795 177.414 174.600 0.032 0.000 1.022 99 S CA 2.062 60.278 58.200 0.027 0.000 0.983 99 S CB -0.575 62.640 63.200 0.025 0.000 0.803 99 S HN 1.473 nan 8.310 nan 0.000 0.480 100 A N 1.360 124.197 122.820 0.028 0.000 1.898 100 A HA -0.033 4.298 4.320 0.018 0.000 0.216 100 A C 2.097 179.714 177.584 0.054 0.000 1.181 100 A CA 1.311 53.372 52.037 0.041 0.000 0.620 100 A CB -0.701 18.321 19.000 0.037 0.000 0.819 100 A HN 0.432 nan 8.150 nan 0.000 0.442 101 L N -0.464 120.777 121.223 0.031 0.000 2.046 101 L HA -0.129 4.222 4.340 0.018 0.000 0.208 101 L C 2.391 179.284 176.870 0.038 0.000 1.077 101 L CA 1.746 56.596 54.840 0.018 0.000 0.747 101 L CB -0.546 41.488 42.059 -0.041 0.000 0.896 101 L HN 0.214 nan 8.230 nan 0.000 0.432 102 R N -0.370 120.155 120.500 0.042 0.000 2.080 102 R HA -0.216 4.135 4.340 0.018 0.000 0.236 102 R C 2.293 178.643 176.300 0.083 0.000 1.137 102 R CA 1.806 57.946 56.100 0.068 0.000 0.943 102 R CB -0.922 29.419 30.300 0.068 0.000 0.846 102 R HN 0.499 nan 8.270 nan 0.000 0.431 103 Q N 0.322 120.168 119.800 0.076 0.000 2.096 103 Q HA -0.060 4.291 4.340 0.018 0.000 0.204 103 Q C 1.883 177.951 176.000 0.115 0.000 0.982 103 Q CA 2.176 58.029 55.803 0.082 0.000 0.850 103 Q CB -0.359 28.418 28.738 0.065 0.000 0.901 103 Q HN 0.345 nan 8.270 nan 0.000 0.422 104 A N 0.240 123.144 122.820 0.141 0.000 1.933 104 A HA -0.185 4.146 4.320 0.018 0.000 0.218 104 A C 2.144 179.869 177.584 0.235 0.000 1.175 104 A CA 1.645 53.817 52.037 0.226 0.000 0.628 104 A CB -0.713 18.483 19.000 0.327 0.000 0.814 104 A HN 0.614 nan 8.150 nan 0.000 0.444 105 M N -0.508 119.187 119.600 0.159 0.000 2.086 105 M HA -0.135 4.356 4.480 0.018 0.000 0.261 105 M C 1.971 178.379 176.300 0.180 0.000 1.067 105 M CA 1.912 57.307 55.300 0.158 0.000 1.116 105 M CB -0.313 32.362 32.600 0.124 0.000 1.348 105 M HN 0.434 nan 8.290 nan 0.000 0.407 106 I N 0.459 121.112 120.570 0.140 0.000 2.179 106 I HA -0.325 3.855 4.170 0.018 0.000 0.242 106 I C 1.803 177.987 176.117 0.113 0.000 1.088 106 I CA 1.341 62.703 61.300 0.104 0.000 1.357 106 I CB -0.662 37.386 38.000 0.080 0.000 1.051 106 I HN 0.295 nan 8.210 nan 0.000 0.409 107 D N -0.416 120.074 120.400 0.151 0.000 2.144 107 D HA -0.238 4.412 4.640 0.018 0.000 0.199 107 D C 1.983 178.436 176.300 0.255 0.000 0.984 107 D CA 1.437 55.540 54.000 0.172 0.000 0.834 107 D CB -0.401 40.507 40.800 0.180 0.000 0.955 107 D HN 0.428 nan 8.370 nan 0.000 0.465 108 H N 0.488 119.702 119.070 0.240 0.000 2.321 108 H HA -0.008 4.559 4.556 0.018 0.000 0.300 108 H C 2.147 177.590 175.328 0.191 0.000 1.087 108 H CA 1.303 57.541 56.048 0.317 0.000 1.319 108 H CB -0.346 29.566 29.762 0.250 0.000 1.379 108 H HN 0.047 nan 8.280 nan 0.000 0.501 109 I N 0.285 120.884 120.570 0.049 0.000 2.118 109 I HA -0.354 3.827 4.170 0.018 0.000 0.241 109 I C 2.116 178.126 176.117 -0.177 0.000 1.070 109 I CA 1.996 63.224 61.300 -0.121 0.000 1.327 109 I CB -0.455 37.498 38.000 -0.079 0.000 1.034 109 I HN 0.424 nan 8.210 nan 0.000 0.405 110 N N 0.311 118.959 118.700 -0.086 0.000 2.120 110 N HA -0.140 4.611 4.740 0.018 0.000 0.188 110 N C 1.957 177.370 175.510 -0.162 0.000 1.024 110 N CA 1.182 54.172 53.050 -0.099 0.000 0.852 110 N CB -0.296 38.167 38.487 -0.040 0.000 1.003 110 N HN 0.427 nan 8.380 nan 0.000 0.424 111 G N 0.513 109.196 108.800 -0.195 0.000 2.402 111 G HA2 -0.154 3.817 3.960 0.018 0.000 0.216 111 G HA3 -0.154 3.817 3.960 0.018 0.000 0.216 111 G C 1.580 176.219 174.900 -0.434 0.000 1.162 111 G CA 0.468 45.273 45.100 -0.492 0.000 0.777 111 G HN 0.102 nan 8.290 nan 0.000 0.539 112 V N 1.124 120.875 119.914 -0.273 0.000 2.307 112 V HA -0.151 3.980 4.120 0.018 0.000 0.245 112 V C 2.894 178.964 176.094 -0.040 0.000 1.045 112 V CA 1.910 64.203 62.300 -0.010 0.000 1.024 112 V CB -0.410 31.399 31.823 -0.023 0.000 0.651 112 V HN 0.343 nan 8.190 nan 0.000 0.449 113 M N -0.156 119.316 119.600 -0.214 0.000 2.229 113 M HA -0.114 4.377 4.480 0.018 0.000 0.264 113 M C 2.378 178.642 176.300 -0.060 0.000 1.063 113 M CA 1.856 57.064 55.300 -0.153 0.000 1.114 113 M CB -0.567 31.851 32.600 -0.304 0.000 1.387 113 M HN 0.408 nan 8.290 nan 0.000 0.420 114 A N -0.479 122.260 122.820 -0.135 0.000 1.908 114 A HA -0.250 4.081 4.320 0.018 0.000 0.218 114 A C 1.812 179.265 177.584 -0.218 0.000 1.181 114 A CA 2.148 54.096 52.037 -0.148 0.000 0.627 114 A CB -1.108 17.796 19.000 -0.160 0.000 0.818 114 A HN 0.557 nan 8.150 nan 0.000 0.445 115 H N -2.373 116.416 119.070 -0.468 0.000 2.421 115 H HA -0.115 4.451 4.556 0.018 0.000 0.298 115 H C 0.580 175.412 175.328 -0.826 0.000 1.087 115 H CA 1.784 57.337 56.048 -0.824 0.000 1.330 115 H CB -0.124 28.682 29.762 -1.593 0.000 1.388 115 H HN 0.560 nan 8.280 nan 0.000 0.526 116 Y N 0.097 120.269 120.300 -0.214 0.000 2.636 116 Y HA 0.223 4.785 4.550 0.019 0.000 0.260 116 Y C 0.515 176.369 175.900 -0.077 0.000 1.177 116 Y CA -0.544 57.444 58.100 -0.186 0.000 1.209 116 Y CB 0.036 38.510 38.460 0.023 0.000 1.166 116 Y HN -0.044 nan 8.280 nan 0.000 0.531 117 K N 0.685 121.083 120.400 -0.004 0.000 2.472 117 K HA 0.214 4.545 4.320 0.018 0.000 0.280 117 K C 1.265 177.882 176.600 0.028 0.000 1.028 117 K CA 1.274 57.579 56.287 0.030 0.000 1.045 117 K CB -0.084 32.398 32.500 -0.028 0.000 0.902 117 K HN 0.595 nan 8.250 nan 0.000 0.478 118 G N 3.704 112.546 108.800 0.070 0.000 2.184 118 G HA2 -0.305 3.666 3.960 0.018 0.000 0.264 118 G HA3 -0.305 3.666 3.960 0.018 0.000 0.264 118 G C 0.576 175.516 174.900 0.067 0.000 0.975 118 G CA 0.733 45.867 45.100 0.057 0.000 0.642 118 G HN 0.729 nan 8.290 nan 0.000 0.536 119 K N -0.778 119.674 120.400 0.086 0.000 2.360 119 K HA 0.454 4.785 4.320 0.018 0.000 0.196 119 K C 0.629 177.300 176.600 0.118 0.000 1.049 119 K CA 0.100 56.459 56.287 0.119 0.000 1.049 119 K CB 0.922 33.467 32.500 0.074 0.000 0.881 119 K HN 0.406 nan 8.250 nan 0.000 0.542 120 I N 1.091 121.686 120.570 0.040 0.000 2.418 120 I HA 0.056 4.237 4.170 0.018 0.000 0.287 120 I C 0.956 177.011 176.117 -0.103 0.000 1.008 120 I CA -0.303 60.922 61.300 -0.124 0.000 1.104 120 I CB 2.270 40.017 38.000 -0.422 0.000 1.264 120 I HN -0.195 nan 8.210 nan 0.000 0.438 121 V N 6.121 125.964 119.914 -0.119 0.000 2.548 121 V HA -0.019 4.112 4.120 0.018 0.000 0.249 121 V C 0.602 176.672 176.094 -0.040 0.000 1.055 121 V CA 1.724 63.990 62.300 -0.057 0.000 1.065 121 V CB 0.024 31.807 31.823 -0.068 0.000 0.681 121 V HN 0.758 nan 8.190 nan 0.000 0.462 122 Q N -1.587 118.140 119.800 -0.122 0.000 2.331 122 Q HA 0.347 4.698 4.340 0.018 0.000 0.272 122 Q C -1.971 173.940 176.000 -0.149 0.000 1.062 122 Q CA -0.422 55.355 55.803 -0.043 0.000 0.806 122 Q CB 2.312 31.037 28.738 -0.022 0.000 1.312 122 Q HN 0.480 nan 8.270 nan 0.000 0.431 123 W N 1.482 122.801 121.300 0.031 0.000 2.587 123 W HA 0.303 4.974 4.660 0.018 0.000 0.324 123 W C -0.551 175.974 176.519 0.009 0.000 1.040 123 W CA -0.469 56.883 57.345 0.012 0.000 1.222 123 W CB 1.541 30.998 29.460 -0.005 0.000 1.381 123 W HN 0.444 nan 8.180 nan 0.000 0.483 124 D N 3.238 123.810 120.400 0.287 0.000 2.416 124 D HA 0.041 4.692 4.640 0.018 0.000 0.240 124 D C 1.143 177.505 176.300 0.104 0.000 1.250 124 D CA 0.263 54.349 54.000 0.143 0.000 0.967 124 D CB 1.044 41.903 40.800 0.099 0.000 1.059 124 D HN 0.107 nan 8.370 nan 0.000 0.512 125 V N 1.793 121.700 119.914 -0.012 0.000 2.358 125 V HA -0.102 4.029 4.120 0.018 0.000 0.246 125 V C 1.072 177.046 176.094 -0.200 0.000 1.047 125 V CA 0.987 63.146 62.300 -0.236 0.000 1.035 125 V CB 0.112 31.500 31.823 -0.725 0.000 0.658 125 V HN 0.258 nan 8.190 nan 0.000 0.452 126 V N 0.511 120.333 119.914 -0.154 0.000 2.656 126 V HA 0.513 4.644 4.120 0.018 0.000 0.307 126 V C -0.854 175.153 176.094 -0.145 0.000 1.051 126 V CA -0.747 61.553 62.300 0.001 0.000 0.893 126 V CB 1.927 33.831 31.823 0.135 0.000 0.999 126 V HN 0.407 nan 8.190 nan 0.000 0.426 127 N N 2.001 120.630 118.700 -0.118 0.000 2.284 127 N HA 0.410 5.161 4.740 0.018 0.000 0.300 127 N C -0.276 175.251 175.510 0.029 0.000 1.047 127 N CA -0.447 52.396 53.050 -0.344 0.000 0.821 127 N CB 1.495 39.453 38.487 -0.882 0.000 1.337 127 N HN 0.758 nan 8.380 nan 0.000 0.482 128 E N 0.800 121.009 120.200 0.015 0.000 2.320 128 E HA -0.241 4.120 4.350 0.018 0.000 0.234 128 E C -0.151 176.691 176.600 0.404 0.000 1.183 128 E CA 0.575 57.172 56.400 0.329 0.000 0.713 128 E CB -1.413 28.686 29.700 0.664 0.000 1.226 128 E HN 0.596 nan 8.360 nan 0.000 0.382 129 A N -0.326 122.705 122.820 0.352 0.000 2.169 129 A HA 0.169 4.500 4.320 0.018 0.000 0.212 129 A C 0.419 177.881 177.584 -0.204 0.000 1.153 129 A CA 0.459 52.607 52.037 0.185 0.000 0.756 129 A CB 0.176 19.189 19.000 0.021 0.000 0.813 129 A HN 0.207 nan 8.150 nan 0.000 0.471 130 F N -0.285 119.791 119.950 0.211 0.000 2.397 130 F HA 0.610 5.147 4.527 0.017 0.000 0.331 130 F C 0.824 176.655 175.800 0.050 0.000 1.090 130 F CA -0.908 57.151 58.000 0.100 0.000 1.065 130 F CB 1.217 40.254 39.000 0.063 0.000 1.184 130 F HN 0.113 nan 8.300 nan 0.000 0.499 131 A N 1.988 124.943 122.820 0.225 0.000 2.386 131 A HA 0.292 4.623 4.320 0.018 0.000 0.248 131 A C -0.133 177.526 177.584 0.124 0.000 1.082 131 A CA -0.661 51.456 52.037 0.133 0.000 0.789 131 A CB 0.076 19.137 19.000 0.102 0.000 1.025 131 A HN 0.687 nan 8.150 nan 0.000 0.490 132 D N -0.138 120.325 120.400 0.104 0.000 2.358 132 D HA 0.506 5.157 4.640 0.018 0.000 0.244 132 D C 0.881 177.209 176.300 0.047 0.000 1.163 132 D CA 1.602 55.662 54.000 0.101 0.000 0.945 132 D CB 1.201 42.099 40.800 0.163 0.000 1.152 132 D HN 1.138 nan 8.370 nan 0.000 0.451 133 G N 0.073 108.867 108.800 -0.010 0.000 2.472 133 G HA2 -0.229 3.742 3.960 0.018 0.000 0.205 133 G HA3 -0.229 3.742 3.960 0.018 0.000 0.205 133 G C 0.579 175.414 174.900 -0.109 0.000 1.270 133 G CA 0.182 45.232 45.100 -0.084 0.000 0.974 133 G HN 0.411 nan 8.290 nan 0.000 0.542 134 S N -0.475 115.163 115.700 -0.104 0.000 2.528 134 S HA 0.113 4.594 4.470 0.018 0.000 0.219 134 S C 2.474 177.035 174.600 -0.066 0.000 0.985 134 S CA 1.717 59.851 58.200 -0.110 0.000 0.914 134 S CB -0.467 62.668 63.200 -0.108 0.000 0.776 134 S HN 1.824 nan 8.310 nan 0.000 0.526 135 S N 0.244 115.924 115.700 -0.033 0.000 2.446 135 S HA 0.240 4.721 4.470 0.018 0.000 0.225 135 S C 1.761 176.361 174.600 -0.000 0.000 1.016 135 S CA 1.002 59.196 58.200 -0.011 0.000 0.943 135 S CB -0.811 62.395 63.200 0.010 0.000 0.786 135 S HN 1.099 nan 8.310 nan 0.000 0.508 136 G N 1.380 110.184 108.800 0.006 0.000 2.168 136 G HA2 -0.147 3.824 3.960 0.018 0.000 0.257 136 G HA3 -0.147 3.824 3.960 0.018 0.000 0.257 136 G C 0.305 175.282 174.900 0.129 0.000 0.997 136 G CA 0.285 45.390 45.100 0.009 0.000 0.708 136 G HN 1.272 nan 8.290 nan 0.000 0.520 137 A N -0.163 122.742 122.820 0.142 0.000 2.346 137 A HA 0.679 5.009 4.320 0.018 0.000 0.252 137 A C 1.002 178.746 177.584 0.267 0.000 1.089 137 A CA -0.247 51.892 52.037 0.170 0.000 0.797 137 A CB 0.382 19.441 19.000 0.098 0.000 1.047 137 A HN 0.401 nan 8.150 nan 0.000 0.494 138 R N 0.719 121.325 120.500 0.177 0.000 2.590 138 R HA 0.074 4.425 4.340 0.018 0.000 0.274 138 R C 0.573 176.908 176.300 0.058 0.000 1.061 138 R CA -0.152 55.978 56.100 0.050 0.000 1.081 138 R CB 0.241 30.565 30.300 0.041 0.000 0.984 138 R HN 0.808 nan 8.270 nan 0.000 0.448 139 R N 1.584 122.100 120.500 0.027 0.000 2.623 139 R HA -0.099 4.252 4.340 0.018 0.000 0.271 139 R C -0.424 175.859 176.300 -0.029 0.000 1.043 139 R CA 0.002 56.096 56.100 -0.010 0.000 1.083 139 R CB 0.347 30.604 30.300 -0.072 0.000 0.974 139 R HN 0.444 nan 8.270 nan 0.000 0.436 140 D N 1.692 122.061 120.400 -0.051 0.000 2.351 140 D HA 0.158 4.809 4.640 0.018 0.000 0.251 140 D C -1.151 175.084 176.300 -0.108 0.000 1.137 140 D CA 0.405 54.368 54.000 -0.061 0.000 0.879 140 D CB 0.800 41.574 40.800 -0.045 0.000 1.181 140 D HN 0.575 nan 8.370 nan 0.000 0.448 141 S N 2.298 117.922 115.700 -0.128 0.000 2.611 141 S HA 0.225 4.706 4.470 0.018 0.000 0.268 141 S C 0.804 175.283 174.600 -0.202 0.000 1.156 141 S CA -0.755 57.348 58.200 -0.162 0.000 0.817 141 S CB 0.703 63.794 63.200 -0.181 0.000 1.122 141 S HN 0.411 nan 8.310 nan 0.000 0.466 142 N N 1.422 119.999 118.700 -0.205 0.000 2.149 142 N HA -0.130 4.621 4.740 0.018 0.000 0.188 142 N C 1.557 176.883 175.510 -0.306 0.000 1.019 142 N CA 1.822 54.747 53.050 -0.209 0.000 0.857 142 N CB -1.134 37.245 38.487 -0.180 0.000 0.997 142 N HN 0.667 nan 8.380 nan 0.000 0.426 143 L N -0.177 120.751 121.223 -0.492 0.000 1.989 143 L HA -0.185 4.165 4.340 0.018 0.000 0.211 143 L C 2.877 179.145 176.870 -1.003 0.000 1.071 143 L CA 1.740 56.070 54.840 -0.850 0.000 0.749 143 L CB -0.658 40.543 42.059 -1.429 0.000 0.890 143 L HN 0.244 nan 8.230 nan 0.000 0.431 144 Q N 0.451 119.745 119.800 -0.842 0.000 2.124 144 Q HA -0.177 4.174 4.340 0.018 0.000 0.202 144 Q C 2.189 178.120 176.000 -0.115 0.000 0.977 144 Q CA 1.566 57.172 55.803 -0.327 0.000 0.850 144 Q CB -0.099 28.624 28.738 -0.024 0.000 0.901 144 Q HN 0.273 nan 8.270 nan 0.000 0.429 145 R N -0.171 120.243 120.500 -0.144 0.000 2.193 145 R HA -0.057 4.294 4.340 0.018 0.000 0.229 145 R C 2.299 178.571 176.300 -0.046 0.000 1.110 145 R CA 1.150 57.209 56.100 -0.069 0.000 0.988 145 R CB -0.285 29.970 30.300 -0.074 0.000 0.871 145 R HN 0.440 nan 8.270 nan 0.000 0.458 146 S N -0.530 115.123 115.700 -0.078 0.000 2.481 146 S HA 0.066 4.547 4.470 0.018 0.000 0.231 146 S C 0.799 175.431 174.600 0.053 0.000 0.996 146 S CA 0.459 58.648 58.200 -0.019 0.000 0.942 146 S CB 0.354 63.531 63.200 -0.038 0.000 0.768 146 S HN 0.446 nan 8.310 nan 0.000 0.520 147 G N 0.282 109.141 108.800 0.099 0.000 2.312 147 G HA2 0.053 4.024 3.960 0.018 0.000 0.347 147 G HA3 0.053 4.024 3.960 0.018 0.000 0.347 147 G C -0.271 174.791 174.900 0.270 0.000 1.564 147 G CA -0.431 44.759 45.100 0.150 0.000 0.981 147 G HN 0.004 nan 8.290 nan 0.000 0.678 148 N N 0.377 119.201 118.700 0.205 0.000 2.289 148 N HA -0.106 4.645 4.740 0.018 0.000 0.184 148 N C 1.775 177.396 175.510 0.185 0.000 1.016 148 N CA 1.620 54.796 53.050 0.211 0.000 0.872 148 N CB -0.009 38.556 38.487 0.130 0.000 0.973 148 N HN 0.800 nan 8.380 nan 0.000 0.433 149 D N 0.359 120.863 120.400 0.173 0.000 2.378 149 D HA -0.132 4.519 4.640 0.018 0.000 0.227 149 D C 1.897 178.294 176.300 0.161 0.000 1.012 149 D CA 0.028 54.102 54.000 0.124 0.000 0.905 149 D CB -0.879 39.978 40.800 0.096 0.000 0.895 149 D HN 0.502 nan 8.370 nan 0.000 0.532 150 W N 1.468 122.814 121.300 0.078 0.000 2.342 150 W HA -0.130 4.541 4.660 0.017 0.000 0.297 150 W C 1.557 178.146 176.519 0.118 0.000 1.213 150 W CA 0.221 57.613 57.345 0.078 0.000 1.251 150 W CB -1.041 28.459 29.460 0.066 0.000 1.136 150 W HN -0.063 nan 8.180 nan 0.000 0.526 151 I N 2.081 122.356 120.570 -0.491 0.000 2.163 151 I HA -0.319 3.862 4.170 0.018 0.000 0.240 151 I C 2.861 178.998 176.117 0.033 0.000 1.081 151 I CA 2.363 63.408 61.300 -0.425 0.000 1.353 151 I CB -0.793 36.947 38.000 -0.434 0.000 1.054 151 I HN 0.034 nan 8.210 nan 0.000 0.407 152 E N 1.398 121.543 120.200 -0.091 0.000 2.085 152 E HA -0.185 4.176 4.350 0.018 0.000 0.194 152 E C 2.194 178.758 176.600 -0.061 0.000 0.994 152 E CA 1.608 57.837 56.400 -0.285 0.000 0.801 152 E CB -0.578 28.833 29.700 -0.482 0.000 0.743 152 E HN 0.314 nan 8.360 nan 0.000 0.453 153 V N 1.880 121.801 119.914 0.012 0.000 2.407 153 V HA -0.251 3.880 4.120 0.018 0.000 0.248 153 V C 2.687 178.813 176.094 0.054 0.000 1.055 153 V CA 1.788 64.115 62.300 0.046 0.000 1.049 153 V CB -0.760 31.115 31.823 0.086 0.000 0.662 153 V HN 0.498 nan 8.190 nan 0.000 0.455 154 A N -0.324 122.538 122.820 0.069 0.000 1.883 154 A HA -0.214 4.117 4.320 0.018 0.000 0.217 154 A C 2.047 179.562 177.584 -0.115 0.000 1.186 154 A CA 1.985 54.017 52.037 -0.009 0.000 0.624 154 A CB -0.755 18.236 19.000 -0.015 0.000 0.822 154 A HN 0.466 nan 8.150 nan 0.000 0.444 155 F N -0.178 119.744 119.950 -0.046 0.000 2.102 155 F HA -0.130 4.408 4.527 0.018 0.000 0.298 155 F C 2.636 178.400 175.800 -0.059 0.000 1.105 155 F CA 1.791 59.758 58.000 -0.054 0.000 1.239 155 F CB -0.280 38.656 39.000 -0.106 0.000 0.991 155 F HN 0.103 nan 8.300 nan 0.000 0.474 156 R N -0.483 120.068 120.500 0.086 0.000 2.081 156 R HA -0.129 4.222 4.340 0.018 0.000 0.235 156 R C 2.086 178.396 176.300 0.016 0.000 1.131 156 R CA 1.897 58.017 56.100 0.033 0.000 0.960 156 R CB -1.086 29.216 30.300 0.003 0.000 0.856 156 R HN 0.244 nan 8.270 nan 0.000 0.436 157 T N 1.046 115.601 114.554 0.003 0.000 2.684 157 T HA -0.163 4.198 4.350 0.018 0.000 0.267 157 T C 1.993 176.668 174.700 -0.042 0.000 1.036 157 T CA 1.541 63.631 62.100 -0.015 0.000 1.148 157 T CB -0.285 68.575 68.868 -0.013 0.000 0.863 157 T HN 0.390 nan 8.240 nan 0.000 0.436 158 A N 1.751 124.528 122.820 -0.072 0.000 1.902 158 A HA -0.119 4.212 4.320 0.018 0.000 0.217 158 A C 2.257 179.824 177.584 -0.029 0.000 1.181 158 A CA 2.041 54.016 52.037 -0.104 0.000 0.623 158 A CB -0.568 18.330 19.000 -0.169 0.000 0.818 158 A HN 0.348 nan 8.150 nan 0.000 0.443 159 R N 0.298 120.812 120.500 0.022 0.000 2.091 159 R HA -0.057 4.293 4.340 0.018 0.000 0.238 159 R C 2.074 178.388 176.300 0.023 0.000 1.136 159 R CA 2.093 58.221 56.100 0.047 0.000 0.959 159 R CB -0.853 29.484 30.300 0.062 0.000 0.856 159 R HN 0.382 nan 8.270 nan 0.000 0.437 160 A N -0.029 122.796 122.820 0.008 0.000 1.930 160 A HA 0.077 4.408 4.320 0.018 0.000 0.217 160 A C 2.331 179.909 177.584 -0.009 0.000 1.175 160 A CA 1.487 53.525 52.037 0.001 0.000 0.627 160 A CB -0.852 18.147 19.000 -0.002 0.000 0.815 160 A HN 0.493 nan 8.150 nan 0.000 0.443 161 A N -1.274 121.530 122.820 -0.026 0.000 1.929 161 A HA 0.055 4.386 4.320 0.018 0.000 0.216 161 A C 0.921 178.491 177.584 -0.023 0.000 1.176 161 A CA 1.640 53.651 52.037 -0.043 0.000 0.628 161 A CB -0.017 18.932 19.000 -0.085 0.000 0.816 161 A HN 0.378 nan 8.150 nan 0.000 0.444 162 D N -2.125 118.275 120.400 -0.000 0.000 2.411 162 D HA 0.209 4.860 4.640 0.018 0.000 0.239 162 D C -2.449 173.887 176.300 0.060 0.000 1.307 162 D CA -1.361 52.662 54.000 0.038 0.000 0.930 162 D CB 1.157 42.006 40.800 0.081 0.000 1.395 162 D HN 0.023 nan 8.370 nan 0.000 0.536 163 P HA -0.079 nan 4.420 nan 0.000 0.239 163 P C 1.075 178.415 177.300 0.067 0.000 1.184 163 P CA 0.478 63.611 63.100 0.055 0.000 0.760 163 P CB 0.208 31.932 31.700 0.039 0.000 0.884 164 S N -0.955 114.789 115.700 0.073 0.000 2.470 164 S HA 0.174 4.654 4.470 0.018 0.000 0.225 164 S C 1.200 175.860 174.600 0.099 0.000 1.006 164 S CA -0.012 58.234 58.200 0.076 0.000 0.934 164 S CB -0.674 62.565 63.200 0.065 0.000 0.778 164 S HN 0.165 nan 8.310 nan 0.000 0.517 165 A N 1.763 124.665 122.820 0.137 0.000 2.354 165 A HA 0.489 4.820 4.320 0.018 0.000 0.269 165 A C 0.034 177.719 177.584 0.169 0.000 1.109 165 A CA -0.648 51.498 52.037 0.182 0.000 0.800 165 A CB 0.278 19.476 19.000 0.329 0.000 1.045 165 A HN 0.456 nan 8.150 nan 0.000 0.489 166 K N 1.770 122.261 120.400 0.153 0.000 2.339 166 K HA 0.328 4.659 4.320 0.018 0.000 0.286 166 K C -0.977 175.755 176.600 0.220 0.000 1.050 166 K CA 0.209 56.594 56.287 0.163 0.000 0.956 166 K CB 0.560 33.140 32.500 0.133 0.000 0.990 166 K HN 0.576 nan 8.250 nan 0.000 0.475 167 L N 3.746 125.125 121.223 0.259 0.000 2.257 167 L HA 0.291 4.642 4.340 0.018 0.000 0.290 167 L C -0.200 176.946 176.870 0.461 0.000 1.044 167 L CA -0.813 54.241 54.840 0.357 0.000 0.810 167 L CB 1.164 43.477 42.059 0.423 0.000 1.193 167 L HN 0.662 nan 8.230 nan 0.000 0.425 168 C N 3.271 122.811 119.300 0.400 0.000 2.435 168 C HA 0.454 4.924 4.460 0.018 0.000 0.333 168 C C -0.252 175.024 174.990 0.478 0.000 1.202 168 C CA -0.604 58.629 59.018 0.358 0.000 1.830 168 C CB 1.255 29.106 27.740 0.186 0.000 2.326 168 C HN 0.669 nan 8.230 nan 0.000 0.507 169 Y N 4.352 124.869 120.300 0.363 0.000 2.326 169 Y HA 0.495 5.056 4.550 0.019 0.000 0.337 169 Y C -0.059 175.865 175.900 0.040 0.000 1.023 169 Y CA 0.013 58.282 58.100 0.282 0.000 1.143 169 Y CB 0.502 39.091 38.460 0.214 0.000 1.183 169 Y HN 0.795 nan 8.280 nan 0.000 0.485 170 N N 4.113 122.325 118.700 -0.814 0.000 2.269 170 N HA 0.417 5.168 4.740 0.018 0.000 0.304 170 N C -2.032 173.095 175.510 -0.639 0.000 1.072 170 N CA -0.365 52.355 53.050 -0.550 0.000 0.802 170 N CB 1.394 39.690 38.487 -0.318 0.000 1.348 170 N HN 0.762 nan 8.380 nan 0.000 0.484 171 D N 0.077 120.268 120.400 -0.348 0.000 2.671 171 D HA 0.261 4.912 4.640 0.018 0.000 0.273 171 D C -1.484 174.805 176.300 -0.019 0.000 1.264 171 D CA -0.265 53.654 54.000 -0.136 0.000 0.788 171 D CB 0.938 41.743 40.800 0.007 0.000 1.324 171 D HN 0.423 nan 8.370 nan 0.000 0.424 172 Y N -0.457 119.862 120.300 0.031 0.000 2.621 172 Y HA 0.572 5.135 4.550 0.021 0.000 0.334 172 Y C 0.527 176.489 175.900 0.103 0.000 1.074 172 Y CA -0.891 57.234 58.100 0.042 0.000 1.149 172 Y CB 0.651 39.184 38.460 0.121 0.000 1.302 172 Y HN 0.286 nan 8.280 nan 0.000 0.501 173 N N -0.592 118.204 118.700 0.160 0.000 2.747 173 N HA -0.157 4.594 4.740 0.018 0.000 0.249 173 N C -0.190 175.362 175.510 0.070 0.000 1.107 173 N CA 1.240 54.354 53.050 0.106 0.000 0.707 173 N CB -1.549 37.119 38.487 0.301 0.000 1.054 173 N HN 0.962 nan 8.380 nan 0.000 0.555 174 V N -3.949 116.004 119.914 0.064 0.000 3.070 174 V HA 0.385 4.516 4.120 0.018 0.000 0.345 174 V C 1.138 177.424 176.094 0.320 0.000 1.403 174 V CA -0.058 62.341 62.300 0.165 0.000 1.155 174 V CB 0.765 32.653 31.823 0.109 0.000 1.140 174 V HN -0.038 nan 8.190 nan 0.000 0.505 175 E N 0.769 121.049 120.200 0.133 0.000 2.276 175 E HA 0.159 4.519 4.350 0.018 0.000 0.193 175 E C 1.016 177.675 176.600 0.098 0.000 0.983 175 E CA 0.204 56.678 56.400 0.123 0.000 0.861 175 E CB 0.033 29.563 29.700 -0.284 0.000 0.817 175 E HN 0.565 nan 8.360 nan 0.000 0.485 176 N N 0.744 119.366 118.700 -0.130 0.000 2.408 176 N HA -0.059 4.692 4.740 0.018 0.000 0.257 176 N C 0.093 175.660 175.510 0.096 0.000 1.064 176 N CA -0.122 52.826 53.050 -0.169 0.000 0.952 176 N CB 0.330 38.401 38.487 -0.694 0.000 1.093 176 N HN 0.272 nan 8.380 nan 0.000 0.490 177 W N 3.450 124.756 121.300 0.009 0.000 2.350 177 W HA -0.214 4.456 4.660 0.017 0.000 0.289 177 W C 1.186 177.747 176.519 0.070 0.000 1.215 177 W CA 1.882 59.254 57.345 0.044 0.000 1.236 177 W CB 0.167 29.623 29.460 -0.006 0.000 1.130 177 W HN 0.626 nan 8.180 nan 0.000 0.541 178 T N -3.059 111.525 114.554 0.051 0.000 3.113 178 T HA -0.086 4.274 4.350 0.018 0.000 0.256 178 T C 0.234 175.017 174.700 0.139 0.000 1.131 178 T CA -0.072 62.038 62.100 0.017 0.000 1.074 178 T CB -0.562 68.385 68.868 0.132 0.000 0.944 178 T HN -0.061 nan 8.240 nan 0.000 0.516 179 W N 1.211 122.443 121.300 -0.114 0.000 2.202 179 W HA 0.724 5.395 4.660 0.017 0.000 0.332 179 W C 1.543 177.981 176.519 -0.135 0.000 1.263 179 W CA -1.347 55.947 57.345 -0.085 0.000 1.223 179 W CB 0.600 30.047 29.460 -0.020 0.000 1.128 179 W HN 0.169 nan 8.180 nan 0.000 0.573 180 A N 2.782 125.609 122.820 0.012 0.000 1.933 180 A HA -0.220 4.111 4.320 0.018 0.000 0.218 180 A C 2.036 179.593 177.584 -0.046 0.000 1.175 180 A CA 1.796 53.796 52.037 -0.061 0.000 0.628 180 A CB -0.468 18.478 19.000 -0.089 0.000 0.814 180 A HN 0.714 nan 8.150 nan 0.000 0.444 181 K N -0.820 119.607 120.400 0.044 0.000 2.057 181 K HA -0.131 4.200 4.320 0.018 0.000 0.207 181 K C 2.036 178.607 176.600 -0.049 0.000 1.049 181 K CA 1.798 58.088 56.287 0.004 0.000 0.931 181 K CB -0.323 32.253 32.500 0.126 0.000 0.714 181 K HN 0.476 nan 8.250 nan 0.000 0.440 182 T N 1.546 116.153 114.554 0.089 0.000 2.684 182 T HA -0.155 4.206 4.350 0.018 0.000 0.267 182 T C 1.795 176.531 174.700 0.059 0.000 1.036 182 T CA 1.201 63.386 62.100 0.142 0.000 1.148 182 T CB -0.162 68.824 68.868 0.196 0.000 0.863 182 T HN 0.271 nan 8.240 nan 0.000 0.436 183 Q N 0.650 120.376 119.800 -0.123 0.000 2.167 183 Q HA 0.081 4.431 4.340 0.018 0.000 0.202 183 Q C 2.720 178.624 176.000 -0.161 0.000 0.970 183 Q CA 1.361 57.044 55.803 -0.199 0.000 0.855 183 Q CB -0.729 27.840 28.738 -0.282 0.000 0.911 183 Q HN 0.600 nan 8.270 nan 0.000 0.438 184 A N 0.975 123.622 122.820 -0.289 0.000 1.877 184 A HA -0.187 4.144 4.320 0.018 0.000 0.216 184 A C 2.140 179.278 177.584 -0.744 0.000 1.186 184 A CA 1.716 53.429 52.037 -0.540 0.000 0.620 184 A CB -0.580 17.955 19.000 -0.775 0.000 0.822 184 A HN 0.392 nan 8.150 nan 0.000 0.443 185 M N -2.176 117.013 119.600 -0.684 0.000 2.117 185 M HA -0.144 4.347 4.480 0.018 0.000 0.262 185 M C 2.111 178.445 176.300 0.057 0.000 1.065 185 M CA 2.046 57.143 55.300 -0.338 0.000 1.114 185 M CB -0.282 32.304 32.600 -0.024 0.000 1.361 185 M HN 0.551 nan 8.290 nan 0.000 0.408 186 Y N 1.424 121.764 120.300 0.066 0.000 2.145 186 Y HA -0.280 4.281 4.550 0.018 0.000 0.286 186 Y C 2.055 177.822 175.900 -0.221 0.000 1.145 186 Y CA 2.163 60.135 58.100 -0.213 0.000 1.148 186 Y CB -0.470 37.789 38.460 -0.336 0.000 0.981 186 Y HN 0.367 nan 8.280 nan 0.000 0.507 187 N N 0.055 118.663 118.700 -0.154 0.000 2.244 187 N HA -0.207 4.544 4.740 0.018 0.000 0.183 187 N C 2.030 177.372 175.510 -0.281 0.000 1.016 187 N CA 1.537 54.457 53.050 -0.216 0.000 0.866 187 N CB -0.446 37.980 38.487 -0.102 0.000 0.980 187 N HN 0.521 nan 8.380 nan 0.000 0.430 188 M N 0.747 120.156 119.600 -0.318 0.000 2.086 188 M HA -0.127 4.364 4.480 0.018 0.000 0.261 188 M C 1.692 177.568 176.300 -0.707 0.000 1.067 188 M CA 1.404 56.396 55.300 -0.513 0.000 1.116 188 M CB 0.023 32.325 32.600 -0.497 0.000 1.348 188 M HN -0.143 nan 8.290 nan 0.000 0.407 189 V N 0.440 120.052 119.914 -0.502 0.000 2.407 189 V HA -0.259 3.872 4.120 0.018 0.000 0.248 189 V C 2.471 178.401 176.094 -0.273 0.000 1.055 189 V CA 2.145 64.232 62.300 -0.356 0.000 1.049 189 V CB -1.005 30.764 31.823 -0.089 0.000 0.662 189 V HN 0.547 nan 8.190 nan 0.000 0.455 190 R N 0.189 120.459 120.500 -0.382 0.000 2.092 190 R HA -0.208 4.142 4.340 0.018 0.000 0.231 190 R C 2.115 178.319 176.300 -0.160 0.000 1.119 190 R CA 2.001 57.913 56.100 -0.314 0.000 0.970 190 R CB -0.348 29.678 30.300 -0.457 0.000 0.864 190 R HN 0.632 nan 8.270 nan 0.000 0.440 191 D N -0.371 119.937 120.400 -0.153 0.000 2.097 191 D HA -0.184 4.467 4.640 0.018 0.000 0.195 191 D C 1.585 177.950 176.300 0.108 0.000 0.989 191 D CA 1.226 55.206 54.000 -0.033 0.000 0.827 191 D CB -0.077 40.698 40.800 -0.042 0.000 0.966 191 D HN 0.114 nan 8.370 nan 0.000 0.456 192 F N 1.173 121.044 119.950 -0.132 0.000 2.069 192 F HA -0.085 4.453 4.527 0.018 0.000 0.298 192 F C 2.386 178.119 175.800 -0.113 0.000 1.113 192 F CA 0.962 58.878 58.000 -0.140 0.000 1.214 192 F CB -0.893 37.978 39.000 -0.215 0.000 0.978 192 F HN -0.002 nan 8.300 nan 0.000 0.474 193 K N 0.422 120.873 120.400 0.085 0.000 2.063 193 K HA -0.190 4.141 4.320 0.018 0.000 0.208 193 K C 1.932 178.537 176.600 0.007 0.000 1.048 193 K CA 1.241 57.540 56.287 0.020 0.000 0.928 193 K CB -0.703 31.792 32.500 -0.008 0.000 0.713 193 K HN 0.452 nan 8.250 nan 0.000 0.442 194 Q N -0.142 119.661 119.800 0.004 0.000 2.364 194 Q HA -0.066 4.285 4.340 0.018 0.000 0.207 194 Q C 1.310 177.314 176.000 0.006 0.000 0.970 194 Q CA 0.950 56.752 55.803 -0.001 0.000 0.888 194 Q CB 0.090 28.823 28.738 -0.008 0.000 0.951 194 Q HN 0.197 nan 8.270 nan 0.000 0.469 195 R N -1.042 119.466 120.500 0.014 0.000 2.432 195 R HA 0.162 4.513 4.340 0.018 0.000 0.260 195 R C 0.619 176.905 176.300 -0.024 0.000 0.935 195 R CA 0.446 56.545 56.100 -0.000 0.000 1.080 195 R CB 0.937 31.242 30.300 0.009 0.000 1.155 195 R HN 0.263 nan 8.270 nan 0.000 0.531 196 G N 1.300 110.087 108.800 -0.022 0.000 2.153 196 G HA2 -0.260 3.711 3.960 0.018 0.000 0.252 196 G HA3 -0.260 3.711 3.960 0.018 0.000 0.252 196 G C 0.219 175.079 174.900 -0.067 0.000 0.994 196 G CA 0.110 45.191 45.100 -0.032 0.000 0.698 196 G HN 0.151 nan 8.290 nan 0.000 0.521 197 V N 2.635 122.473 119.914 -0.126 0.000 2.479 197 V HA 0.295 4.425 4.120 0.018 0.000 0.281 197 V C -1.134 174.859 176.094 -0.168 0.000 1.031 197 V CA -0.877 61.273 62.300 -0.250 0.000 1.038 197 V CB 0.987 32.419 31.823 -0.652 0.000 0.981 197 V HN 0.269 nan 8.190 nan 0.000 0.478 198 P HA 0.302 nan 4.420 nan 0.000 0.269 198 P C -0.578 176.717 177.300 -0.009 0.000 1.252 198 P CA 0.339 63.440 63.100 0.001 0.000 0.780 198 P CB 0.804 32.541 31.700 0.063 0.000 0.829 199 I N 2.866 123.417 120.570 -0.032 0.000 2.644 199 I HA 0.262 4.443 4.170 0.018 0.000 0.291 199 I C -0.286 175.864 176.117 0.054 0.000 1.180 199 I CA -0.538 60.722 61.300 -0.067 0.000 1.040 199 I CB 2.479 40.293 38.000 -0.310 0.000 1.255 199 I HN 0.068 nan 8.210 nan 0.000 0.422 200 D N 5.228 125.710 120.400 0.136 0.000 2.454 200 D HA 0.197 4.848 4.640 0.018 0.000 0.214 200 D C -0.241 176.143 176.300 0.140 0.000 1.088 200 D CA 0.414 54.493 54.000 0.131 0.000 0.855 200 D CB 1.011 41.899 40.800 0.146 0.000 1.025 200 D HN 0.351 nan 8.370 nan 0.000 0.502 201 C N 0.562 119.961 119.300 0.165 0.000 3.239 201 C HA 0.594 5.065 4.460 0.018 0.000 0.329 201 C C -1.594 173.487 174.990 0.152 0.000 1.252 201 C CA -0.686 58.428 59.018 0.160 0.000 1.323 201 C CB 1.319 29.156 27.740 0.162 0.000 1.663 201 C HN -0.018 nan 8.230 nan 0.000 0.487 202 V N 4.094 124.068 119.914 0.100 0.000 2.540 202 V HA 0.892 5.023 4.120 0.018 0.000 0.302 202 V C 0.190 176.188 176.094 -0.159 0.000 1.035 202 V CA 0.663 62.926 62.300 -0.062 0.000 0.873 202 V CB 1.496 33.155 31.823 -0.275 0.000 0.992 202 V HN 1.338 nan 8.190 nan 0.000 0.428 203 G N 5.655 114.309 108.800 -0.243 0.000 2.335 203 G HA2 0.595 4.566 3.960 0.018 0.000 0.314 203 G HA3 0.595 4.566 3.960 0.018 0.000 0.314 203 G C -1.098 173.551 174.900 -0.418 0.000 1.129 203 G CA -0.409 44.574 45.100 -0.194 0.000 0.912 203 G HN 0.616 nan 8.290 nan 0.000 0.443 204 F N 1.554 121.478 119.950 -0.043 0.000 2.334 204 F HA 0.268 4.805 4.527 0.017 0.000 0.367 204 F C 1.716 177.428 175.800 -0.147 0.000 1.115 204 F CA -0.523 57.454 58.000 -0.039 0.000 1.116 204 F CB 1.880 40.975 39.000 0.159 0.000 1.230 204 F HN 0.532 nan 8.300 nan 0.000 0.484 205 Q N 1.268 120.990 119.800 -0.129 0.000 2.096 205 Q HA -0.169 4.182 4.340 0.018 0.000 0.204 205 Q C 0.756 176.425 176.000 -0.552 0.000 0.982 205 Q CA 1.526 57.117 55.803 -0.353 0.000 0.850 205 Q CB -0.112 28.457 28.738 -0.281 0.000 0.901 205 Q HN 0.787 nan 8.270 nan 0.000 0.422 206 S N 0.143 115.515 115.700 -0.546 0.000 3.812 206 S HA -0.112 4.369 4.470 0.018 0.000 0.341 206 S C -0.742 173.252 174.600 -1.010 0.000 1.057 206 S CA 0.074 57.675 58.200 -1.000 0.000 1.015 206 S CB -1.619 61.242 63.200 -0.566 0.000 0.893 206 S HN 0.431 nan 8.310 nan 0.000 0.476 207 H N 0.644 119.410 119.070 -0.507 0.000 2.982 207 H HA 0.300 4.866 4.556 0.017 0.000 0.261 207 H C 0.063 175.255 175.328 -0.226 0.000 1.603 207 H CA -0.078 55.841 56.048 -0.215 0.000 1.398 207 H CB -0.433 29.333 29.762 0.008 0.000 1.693 207 H HN 0.281 nan 8.280 nan 0.000 0.535 208 F N 3.011 122.996 119.950 0.059 0.000 2.410 208 F HA 0.157 4.693 4.527 0.016 0.000 0.348 208 F C 0.890 176.708 175.800 0.030 0.000 1.106 208 F CA -0.547 57.453 58.000 0.001 0.000 1.163 208 F CB 0.863 39.825 39.000 -0.062 0.000 1.129 208 F HN 0.526 nan 8.300 nan 0.000 0.516 209 N N -1.420 117.418 118.700 0.230 0.000 3.277 209 N HA 0.173 4.924 4.740 0.018 0.000 0.278 209 N C 0.131 175.718 175.510 0.129 0.000 1.544 209 N CA -0.459 52.676 53.050 0.142 0.000 0.869 209 N CB 0.666 39.210 38.487 0.096 0.000 1.584 209 N HN 0.204 nan 8.380 nan 0.000 0.564 210 S N -1.573 114.185 115.700 0.097 0.000 2.400 210 S HA -0.027 4.454 4.470 0.018 0.000 0.232 210 S C 1.545 176.217 174.600 0.120 0.000 1.025 210 S CA 1.783 60.039 58.200 0.093 0.000 0.993 210 S CB -1.212 62.029 63.200 0.069 0.000 0.808 210 S HN 0.737 nan 8.310 nan 0.000 0.478 211 G N -0.831 108.049 108.800 0.134 0.000 2.551 211 G HA2 0.101 4.072 3.960 0.018 0.000 0.216 211 G HA3 0.101 4.072 3.960 0.018 0.000 0.216 211 G C 0.655 175.726 174.900 0.286 0.000 1.137 211 G CA 0.623 45.831 45.100 0.179 0.000 0.798 211 G HN 0.538 nan 8.290 nan 0.000 0.536 212 S N 1.457 117.300 115.700 0.239 0.000 2.204 212 S HA 0.457 4.938 4.470 0.018 0.000 0.147 212 S C -2.798 171.885 174.600 0.137 0.000 1.711 212 S CA -1.141 57.177 58.200 0.196 0.000 1.274 212 S CB 1.214 64.527 63.200 0.188 0.000 1.257 212 S HN 0.059 nan 8.310 nan 0.000 0.404 213 P HA 0.178 nan 4.420 nan 0.000 0.281 213 P C -0.494 176.772 177.300 -0.056 0.000 1.249 213 P CA -0.483 62.662 63.100 0.075 0.000 0.810 213 P CB 0.467 32.199 31.700 0.052 0.000 1.008 214 Y N 2.691 122.741 120.300 -0.416 0.000 2.805 214 Y HA 0.042 4.604 4.550 0.019 0.000 0.337 214 Y C 0.236 175.908 175.900 -0.380 0.000 1.252 214 Y CA 0.857 58.459 58.100 -0.830 0.000 1.515 214 Y CB 0.142 37.943 38.460 -1.098 0.000 1.305 214 Y HN 0.353 nan 8.280 nan 0.000 0.600 215 N N 2.212 120.164 118.700 -1.247 0.000 2.225 215 N HA 0.078 4.829 4.740 0.018 0.000 0.298 215 N C 0.360 175.220 175.510 -1.083 0.000 1.076 215 N CA 0.237 52.793 53.050 -0.823 0.000 0.792 215 N CB 2.068 40.318 38.487 -0.394 0.000 1.498 215 N HN 0.781 nan 8.380 nan 0.000 0.474 216 S N 2.411 117.788 115.700 -0.537 0.000 2.420 216 S HA -0.238 4.242 4.470 0.018 0.000 0.237 216 S C 1.209 175.714 174.600 -0.159 0.000 1.023 216 S CA 1.646 59.704 58.200 -0.237 0.000 0.991 216 S CB -0.518 62.656 63.200 -0.043 0.000 0.792 216 S HN 0.773 nan 8.310 nan 0.000 0.488 217 N N 0.844 119.452 118.700 -0.153 0.000 2.571 217 N HA -0.062 4.689 4.740 0.018 0.000 0.189 217 N C 1.057 176.573 175.510 0.010 0.000 1.154 217 N CA 0.445 53.464 53.050 -0.052 0.000 0.907 217 N CB -1.071 37.435 38.487 0.031 0.000 0.977 217 N HN 0.400 nan 8.380 nan 0.000 0.449 218 F N 1.885 121.689 119.950 -0.243 0.000 2.154 218 F HA -0.072 4.467 4.527 0.019 0.000 0.301 218 F C 2.324 178.036 175.800 -0.147 0.000 1.087 218 F CA 1.093 58.992 58.000 -0.169 0.000 1.274 218 F CB -0.412 38.511 39.000 -0.128 0.000 1.009 218 F HN 0.135 nan 8.300 nan 0.000 0.485 219 R N -0.576 119.849 120.500 -0.124 0.000 2.096 219 R HA -0.138 4.213 4.340 0.018 0.000 0.235 219 R C 2.070 178.218 176.300 -0.252 0.000 1.127 219 R CA 1.961 57.919 56.100 -0.237 0.000 0.968 219 R CB -0.492 29.731 30.300 -0.129 0.000 0.861 219 R HN 0.266 nan 8.270 nan 0.000 0.440 220 T N -0.036 114.381 114.554 -0.228 0.000 2.708 220 T HA -0.124 4.237 4.350 0.018 0.000 0.266 220 T C 1.714 176.136 174.700 -0.463 0.000 1.037 220 T CA 1.913 63.792 62.100 -0.367 0.000 1.146 220 T CB -0.394 68.231 68.868 -0.405 0.000 0.865 220 T HN 0.367 nan 8.240 nan 0.000 0.435 221 T N 2.630 117.052 114.554 -0.219 0.000 2.652 221 T HA -0.030 4.331 4.350 0.018 0.000 0.267 221 T C 2.002 176.709 174.700 0.011 0.000 1.039 221 T CA 1.056 63.193 62.100 0.061 0.000 1.153 221 T CB -0.574 68.490 68.868 0.327 0.000 0.863 221 T HN 0.246 nan 8.240 nan 0.000 0.428 222 L N 0.583 121.623 121.223 -0.305 0.000 2.017 222 L HA -0.179 4.172 4.340 0.018 0.000 0.208 222 L C 2.945 179.756 176.870 -0.099 0.000 1.073 222 L CA 1.510 56.156 54.840 -0.324 0.000 0.745 222 L CB -0.623 41.096 42.059 -0.567 0.000 0.894 222 L HN 0.332 nan 8.230 nan 0.000 0.432 223 Q N -0.260 119.438 119.800 -0.170 0.000 2.096 223 Q HA -0.196 4.155 4.340 0.018 0.000 0.204 223 Q C 2.049 177.991 176.000 -0.096 0.000 0.982 223 Q CA 1.631 57.353 55.803 -0.134 0.000 0.850 223 Q CB -0.121 28.502 28.738 -0.190 0.000 0.901 223 Q HN 0.480 nan 8.270 nan 0.000 0.422 224 N N -0.119 118.467 118.700 -0.190 0.000 2.188 224 N HA -0.098 4.653 4.740 0.018 0.000 0.184 224 N C 1.406 176.974 175.510 0.097 0.000 1.018 224 N CA 1.032 53.967 53.050 -0.192 0.000 0.858 224 N CB -0.255 37.794 38.487 -0.730 0.000 0.989 224 N HN 0.163 nan 8.380 nan 0.000 0.426 225 F N 1.404 121.473 119.950 0.198 0.000 2.146 225 F HA -0.025 4.513 4.527 0.019 0.000 0.298 225 F C 2.372 178.262 175.800 0.150 0.000 1.096 225 F CA 0.981 59.151 58.000 0.283 0.000 1.275 225 F CB -0.525 38.715 39.000 0.400 0.000 1.008 225 F HN 0.004 nan 8.300 nan 0.000 0.480 226 A N 0.018 122.992 122.820 0.257 0.000 1.940 226 A HA -0.151 4.180 4.320 0.018 0.000 0.219 226 A C 2.328 179.967 177.584 0.092 0.000 1.176 226 A CA 1.770 53.893 52.037 0.143 0.000 0.631 226 A CB -1.295 17.747 19.000 0.071 0.000 0.814 226 A HN 0.312 nan 8.150 nan 0.000 0.446 227 A N -0.603 122.257 122.820 0.067 0.000 2.121 227 A HA 0.126 4.457 4.320 0.018 0.000 0.218 227 A C 1.888 179.493 177.584 0.034 0.000 1.154 227 A CA 1.029 53.088 52.037 0.036 0.000 0.679 227 A CB -0.511 18.496 19.000 0.013 0.000 0.795 227 A HN 0.486 nan 8.150 nan 0.000 0.458 228 L N -1.278 119.970 121.223 0.040 0.000 2.551 228 L HA 0.105 4.456 4.340 0.018 0.000 0.228 228 L C 1.549 178.428 176.870 0.014 0.000 1.153 228 L CA 0.642 55.475 54.840 -0.012 0.000 0.851 228 L CB -0.297 41.712 42.059 -0.084 0.000 0.959 228 L HN 0.582 nan 8.230 nan 0.000 0.451 229 G N 0.707 109.534 108.800 0.045 0.000 2.167 229 G HA2 -0.179 3.792 3.960 0.018 0.000 0.194 229 G HA3 -0.179 3.792 3.960 0.018 0.000 0.194 229 G C -0.061 174.880 174.900 0.068 0.000 1.027 229 G CA -0.011 45.117 45.100 0.047 0.000 0.717 229 G HN 0.219 nan 8.290 nan 0.000 0.501 230 V N -3.096 116.880 119.914 0.103 0.000 2.914 230 V HA 0.850 4.980 4.120 0.018 0.000 0.314 230 V C -0.041 176.134 176.094 0.135 0.000 1.084 230 V CA -1.561 60.813 62.300 0.125 0.000 0.963 230 V CB 2.047 33.966 31.823 0.159 0.000 1.025 230 V HN 0.047 nan 8.190 nan 0.000 0.432 231 D N 1.736 122.211 120.400 0.126 0.000 2.360 231 D HA 0.488 5.138 4.640 0.018 0.000 0.242 231 D C 0.116 176.513 176.300 0.161 0.000 1.184 231 D CA 0.248 54.323 54.000 0.125 0.000 0.930 231 D CB 1.878 42.747 40.800 0.116 0.000 1.161 231 D HN 0.990 nan 8.370 nan 0.000 0.447 232 V N -2.800 117.205 119.914 0.153 0.000 2.823 232 V HA 0.922 5.053 4.120 0.018 0.000 0.312 232 V C -0.811 175.381 176.094 0.163 0.000 1.072 232 V CA -0.960 61.470 62.300 0.217 0.000 0.937 232 V CB 1.561 33.531 31.823 0.245 0.000 1.013 232 V HN 0.671 nan 8.190 nan 0.000 0.430 233 A N 3.991 126.945 122.820 0.222 0.000 2.486 233 A HA 0.877 5.208 4.320 0.018 0.000 0.300 233 A C -0.967 176.745 177.584 0.213 0.000 1.048 233 A CA -0.703 51.429 52.037 0.159 0.000 0.696 233 A CB 1.571 20.678 19.000 0.179 0.000 1.278 233 A HN 0.964 nan 8.150 nan 0.000 0.405 234 I N 2.508 123.156 120.570 0.130 0.000 2.297 234 I HA 0.242 4.423 4.170 0.018 0.000 0.291 234 I C 1.399 177.549 176.117 0.055 0.000 1.033 234 I CA 0.049 61.438 61.300 0.148 0.000 1.253 234 I CB 1.653 39.740 38.000 0.146 0.000 1.396 234 I HN 0.883 nan 8.210 nan 0.000 0.476 235 T N 0.630 115.179 114.554 -0.007 0.000 3.015 235 T HA 0.214 4.575 4.350 0.018 0.000 0.250 235 T C 0.769 175.390 174.700 -0.132 0.000 1.057 235 T CA 0.162 62.226 62.100 -0.060 0.000 1.066 235 T CB 0.130 68.923 68.868 -0.124 0.000 0.959 235 T HN 0.575 nan 8.240 nan 0.000 0.488 236 E N 0.928 120.966 120.200 -0.269 0.000 3.586 236 E HA 0.299 4.660 4.350 0.018 0.000 0.175 236 E C -1.015 175.396 176.600 -0.314 0.000 0.980 236 E CA -0.475 55.699 56.400 -0.376 0.000 1.391 236 E CB 0.682 29.736 29.700 -1.077 0.000 1.101 236 E HN 0.213 nan 8.360 nan 0.000 0.440 237 L N 3.007 124.179 121.223 -0.084 0.000 2.559 237 L HA 0.090 4.441 4.340 0.018 0.000 0.274 237 L C -0.579 176.411 176.870 0.200 0.000 1.205 237 L CA 0.825 55.660 54.840 -0.010 0.000 0.907 237 L CB 0.079 42.211 42.059 0.122 0.000 1.153 237 L HN 0.163 nan 8.230 nan 0.000 0.490 238 D N 4.198 124.705 120.400 0.178 0.000 2.654 238 D HA 0.548 5.199 4.640 0.018 0.000 0.231 238 D C -1.039 175.375 176.300 0.191 0.000 1.239 238 D CA -0.407 53.792 54.000 0.332 0.000 0.790 238 D CB 0.700 41.802 40.800 0.503 0.000 1.480 238 D HN 0.398 nan 8.370 nan 0.000 0.442 239 I N 0.443 121.108 120.570 0.158 0.000 2.512 239 I HA 0.224 4.405 4.170 0.018 0.000 0.287 239 I C -0.291 175.907 176.117 0.135 0.000 1.069 239 I CA -0.976 60.369 61.300 0.076 0.000 1.056 239 I CB 2.135 40.009 38.000 -0.210 0.000 1.229 239 I HN 0.410 nan 8.210 nan 0.000 0.429 240 Q N 4.506 124.379 119.800 0.122 0.000 2.308 240 Q HA 0.083 4.434 4.340 0.018 0.000 0.313 240 Q C 1.267 177.325 176.000 0.097 0.000 1.075 240 Q CA 1.703 57.565 55.803 0.098 0.000 0.995 240 Q CB 0.406 29.190 28.738 0.075 0.000 1.107 240 Q HN 1.015 nan 8.270 nan 0.000 0.380 241 G N 3.118 111.979 108.800 0.103 0.000 2.212 241 G HA2 -0.358 3.612 3.960 0.018 0.000 0.266 241 G HA3 -0.358 3.612 3.960 0.018 0.000 0.266 241 G C 0.538 175.519 174.900 0.134 0.000 0.978 241 G CA 0.305 45.464 45.100 0.098 0.000 0.632 241 G HN 1.923 nan 8.290 nan 0.000 0.537 242 A N -0.620 122.321 122.820 0.202 0.000 2.511 242 A HA 0.035 4.365 4.320 0.018 0.000 0.297 242 A C -0.582 177.159 177.584 0.262 0.000 1.476 242 A CA 1.360 53.601 52.037 0.339 0.000 0.757 242 A CB -1.450 17.734 19.000 0.306 0.000 1.072 242 A HN 1.278 nan 8.150 nan 0.000 0.413 243 P HA 0.322 nan 4.420 nan 0.000 0.267 243 P C 1.121 178.514 177.300 0.155 0.000 1.205 243 P CA 0.641 63.810 63.100 0.115 0.000 0.765 243 P CB 1.015 32.745 31.700 0.049 0.000 0.828 244 A N 4.047 126.927 122.820 0.100 0.000 1.940 244 A HA -0.207 4.124 4.320 0.018 0.000 0.219 244 A C 2.298 179.915 177.584 0.055 0.000 1.176 244 A CA 2.320 54.406 52.037 0.081 0.000 0.631 244 A CB -1.591 17.424 19.000 0.025 0.000 0.814 244 A HN 0.658 nan 8.150 nan 0.000 0.446 245 S N -0.507 115.202 115.700 0.015 0.000 2.353 245 S HA -0.198 4.283 4.470 0.018 0.000 0.222 245 S C 1.868 176.412 174.600 -0.093 0.000 1.035 245 S CA 2.107 60.291 58.200 -0.027 0.000 1.025 245 S CB -1.421 61.765 63.200 -0.024 0.000 0.902 245 S HN 0.518 nan 8.310 nan 0.000 0.440 246 T N 0.623 115.097 114.554 -0.134 0.000 2.821 246 T HA 0.011 4.372 4.350 0.018 0.000 0.267 246 T C 1.531 176.022 174.700 -0.348 0.000 1.046 246 T CA 1.391 63.274 62.100 -0.361 0.000 1.139 246 T CB -0.586 68.062 68.868 -0.367 0.000 0.871 246 T HN 0.420 nan 8.240 nan 0.000 0.454 247 Y N 1.684 121.895 120.300 -0.148 0.000 2.165 247 Y HA -0.039 4.520 4.550 0.015 0.000 0.286 247 Y C 2.726 178.575 175.900 -0.084 0.000 1.155 247 Y CA 0.737 58.794 58.100 -0.072 0.000 1.164 247 Y CB -0.777 37.675 38.460 -0.012 0.000 0.978 247 Y HN 0.209 nan 8.280 nan 0.000 0.513 248 A N 0.168 123.020 122.820 0.054 0.000 1.902 248 A HA -0.209 4.122 4.320 0.018 0.000 0.217 248 A C 2.111 179.666 177.584 -0.047 0.000 1.181 248 A CA 1.849 53.887 52.037 0.001 0.000 0.623 248 A CB -0.691 18.298 19.000 -0.018 0.000 0.818 248 A HN 0.442 nan 8.150 nan 0.000 0.443 249 N N 0.293 118.905 118.700 -0.147 0.000 2.069 249 N HA -0.136 4.615 4.740 0.018 0.000 0.191 249 N C 1.702 177.129 175.510 -0.138 0.000 1.031 249 N CA 1.685 54.623 53.050 -0.186 0.000 0.852 249 N CB -0.746 37.500 38.487 -0.402 0.000 1.018 249 N HN 0.252 nan 8.380 nan 0.000 0.423 250 V N 1.082 120.854 119.914 -0.237 0.000 2.343 250 V HA -0.213 3.918 4.120 0.018 0.000 0.247 250 V C 2.195 178.357 176.094 0.113 0.000 1.051 250 V CA 1.866 64.188 62.300 0.036 0.000 1.036 250 V CB -1.004 30.853 31.823 0.056 0.000 0.654 250 V HN 0.364 nan 8.190 nan 0.000 0.451 251 T N 0.311 114.924 114.554 0.098 0.000 2.708 251 T HA -0.179 4.182 4.350 0.018 0.000 0.266 251 T C 1.825 176.555 174.700 0.050 0.000 1.037 251 T CA 1.661 63.828 62.100 0.112 0.000 1.146 251 T CB -0.392 68.548 68.868 0.121 0.000 0.865 251 T HN 0.424 nan 8.240 nan 0.000 0.435 252 N N 1.258 119.972 118.700 0.024 0.000 2.309 252 N HA -0.085 4.666 4.740 0.018 0.000 0.182 252 N C 1.485 176.990 175.510 -0.008 0.000 1.018 252 N CA 0.883 53.935 53.050 0.004 0.000 0.876 252 N CB -0.349 38.137 38.487 -0.001 0.000 0.972 252 N HN 0.398 nan 8.380 nan 0.000 0.434 253 D N 0.398 120.801 120.400 0.005 0.000 2.097 253 D HA -0.115 4.536 4.640 0.018 0.000 0.195 253 D C 2.067 178.294 176.300 -0.122 0.000 0.989 253 D CA 0.599 54.568 54.000 -0.052 0.000 0.827 253 D CB -0.627 40.158 40.800 -0.025 0.000 0.966 253 D HN 0.214 nan 8.370 nan 0.000 0.456 254 C N 0.686 119.931 119.300 -0.092 0.000 2.432 254 C HA -0.068 4.403 4.460 0.018 0.000 0.277 254 C C 2.793 177.737 174.990 -0.078 0.000 1.249 254 C CA 0.369 59.322 59.018 -0.107 0.000 1.725 254 C CB -1.269 26.433 27.740 -0.062 0.000 2.028 254 C HN 0.285 nan 8.230 nan 0.000 0.477 255 L N 1.100 122.297 121.223 -0.044 0.000 2.265 255 L HA -0.056 4.295 4.340 0.018 0.000 0.215 255 L C 2.786 179.630 176.870 -0.043 0.000 1.117 255 L CA 1.359 56.178 54.840 -0.035 0.000 0.782 255 L CB -0.544 41.505 42.059 -0.018 0.000 0.914 255 L HN 0.484 nan 8.230 nan 0.000 0.441 256 A N -0.912 121.874 122.820 -0.056 0.000 2.208 256 A HA 0.182 4.513 4.320 0.018 0.000 0.209 256 A C 0.786 178.327 177.584 -0.072 0.000 1.161 256 A CA 0.235 52.236 52.037 -0.059 0.000 0.782 256 A CB 0.071 19.033 19.000 -0.062 0.000 0.816 256 A HN 0.122 nan 8.150 nan 0.000 0.477 257 V N 1.114 120.977 119.914 -0.084 0.000 2.378 257 V HA 0.173 4.304 4.120 0.018 0.000 0.288 257 V C 1.493 177.553 176.094 -0.057 0.000 1.016 257 V CA 0.188 62.438 62.300 -0.085 0.000 0.840 257 V CB 1.176 32.922 31.823 -0.128 0.000 0.994 257 V HN 0.581 nan 8.190 nan 0.000 0.431 258 S N 5.096 120.773 115.700 -0.039 0.000 2.383 258 S HA -0.180 4.301 4.470 0.018 0.000 0.229 258 S C 1.461 176.054 174.600 -0.011 0.000 1.030 258 S CA 1.184 59.371 58.200 -0.022 0.000 1.002 258 S CB -0.245 62.947 63.200 -0.013 0.000 0.829 258 S HN 0.735 nan 8.310 nan 0.000 0.467 259 R N -0.066 120.431 120.500 -0.004 0.000 2.356 259 R HA 0.257 4.608 4.340 0.018 0.000 0.234 259 R C 0.064 176.373 176.300 0.015 0.000 0.929 259 R CA -0.072 56.039 56.100 0.019 0.000 1.084 259 R CB -0.508 29.816 30.300 0.041 0.000 1.105 259 R HN 0.436 nan 8.270 nan 0.000 0.515 260 C N 1.596 120.881 119.300 -0.025 0.000 2.442 260 C HA 0.199 4.670 4.460 0.018 0.000 0.362 260 C C 1.882 176.830 174.990 -0.070 0.000 1.242 260 C CA -0.598 58.391 59.018 -0.049 0.000 1.741 260 C CB -0.913 26.767 27.740 -0.100 0.000 2.378 260 C HN 0.544 nan 8.230 nan 0.000 0.549 261 L N 5.388 126.576 121.223 -0.057 0.000 2.156 261 L HA 0.253 4.604 4.340 0.018 0.000 0.208 261 L C 1.536 178.142 176.870 -0.440 0.000 1.095 261 L CA 1.144 55.938 54.840 -0.076 0.000 0.770 261 L CB -0.690 41.448 42.059 0.131 0.000 0.914 261 L HN 0.961 nan 8.230 nan 0.000 0.439 262 G N -0.588 107.842 108.800 -0.616 0.000 2.341 262 G HA2 0.316 4.287 3.960 0.018 0.000 0.293 262 G HA3 0.316 4.287 3.960 0.018 0.000 0.293 262 G C -1.790 172.708 174.900 -0.670 0.000 1.298 262 G CA -0.812 43.658 45.100 -1.050 0.000 0.868 262 G HN -0.102 nan 8.290 nan 0.000 0.540 263 I N 0.491 120.698 120.570 -0.604 0.000 2.498 263 I HA 0.508 4.688 4.170 0.018 0.000 0.290 263 I C -0.320 175.542 176.117 -0.425 0.000 1.032 263 I CA -0.652 60.396 61.300 -0.420 0.000 1.073 263 I CB 2.662 40.361 38.000 -0.502 0.000 1.251 263 I HN 0.391 nan 8.210 nan 0.000 0.426 264 T N 5.480 119.951 114.554 -0.137 0.000 2.779 264 T HA 0.440 4.801 4.350 0.018 0.000 0.280 264 T C -0.196 174.500 174.700 -0.007 0.000 0.987 264 T CA -0.542 61.521 62.100 -0.062 0.000 0.966 264 T CB 1.503 70.415 68.868 0.075 0.000 0.933 264 T HN 0.378 nan 8.240 nan 0.000 0.442 265 V N 1.242 121.189 119.914 0.055 0.000 2.644 265 V HA 0.459 4.589 4.120 0.018 0.000 0.295 265 V C 0.200 176.438 176.094 0.239 0.000 1.053 265 V CA -1.093 61.352 62.300 0.241 0.000 0.987 265 V CB 1.210 33.284 31.823 0.419 0.000 1.006 265 V HN 1.007 nan 8.190 nan 0.000 0.472 266 W N 5.085 126.430 121.300 0.076 0.000 1.496 266 W HA 0.558 5.227 4.660 0.016 0.000 0.422 266 W C 0.527 177.104 176.519 0.096 0.000 0.638 266 W CA 0.579 57.944 57.345 0.035 0.000 2.105 266 W CB 0.042 29.550 29.460 0.080 0.000 1.639 266 W HN 1.258 nan 8.180 nan 0.000 0.304 267 G N -0.032 108.706 108.800 -0.104 0.000 2.355 267 G HA2 -0.092 3.878 3.960 0.018 0.000 0.619 267 G HA3 -0.092 3.878 3.960 0.018 0.000 0.619 267 G C -0.641 174.297 174.900 0.064 0.000 1.337 267 G CA -0.604 44.453 45.100 -0.071 0.000 0.993 267 G HN 0.037 nan 8.290 nan 0.000 0.599 268 V N 0.337 120.322 119.914 0.118 0.000 2.607 268 V HA 0.331 4.462 4.120 0.018 0.000 0.228 268 V C 1.588 177.888 176.094 0.344 0.000 1.106 268 V CA 1.395 63.819 62.300 0.207 0.000 1.141 268 V CB -0.527 31.281 31.823 -0.026 0.000 0.808 268 V HN 0.708 nan 8.190 nan 0.000 0.501 269 R N 0.822 121.480 120.500 0.264 0.000 2.532 269 R HA 0.232 4.583 4.340 0.018 0.000 0.272 269 R C 0.856 177.291 176.300 0.226 0.000 1.032 269 R CA -0.522 55.739 56.100 0.267 0.000 1.089 269 R CB 0.493 30.908 30.300 0.192 0.000 1.098 269 R HN 0.248 nan 8.270 nan 0.000 0.526 270 D N 0.538 121.060 120.400 0.202 0.000 2.133 270 D HA -0.177 4.473 4.640 0.018 0.000 0.195 270 D C 1.658 178.040 176.300 0.138 0.000 0.997 270 D CA 2.134 56.235 54.000 0.168 0.000 0.840 270 D CB -0.176 40.706 40.800 0.137 0.000 0.947 270 D HN 0.556 nan 8.370 nan 0.000 0.452 271 S N 0.007 115.777 115.700 0.115 0.000 2.507 271 S HA -0.099 4.381 4.470 0.018 0.000 0.235 271 S C 1.176 175.821 174.600 0.074 0.000 0.988 271 S CA 0.667 58.916 58.200 0.081 0.000 0.944 271 S CB 0.068 63.305 63.200 0.060 0.000 0.762 271 S HN 0.121 nan 8.310 nan 0.000 0.526 272 D N 1.473 121.935 120.400 0.103 0.000 2.349 272 D HA 0.147 4.798 4.640 0.018 0.000 0.215 272 D C 0.566 176.933 176.300 0.112 0.000 1.016 272 D CA 0.236 54.284 54.000 0.081 0.000 0.870 272 D CB 0.180 41.061 40.800 0.136 0.000 0.917 272 D HN 0.419 nan 8.370 nan 0.000 0.524 273 S N 1.119 116.922 115.700 0.171 0.000 2.565 273 S HA 0.051 4.532 4.470 0.018 0.000 0.276 273 S C 1.349 176.137 174.600 0.313 0.000 1.326 273 S CA -0.873 57.495 58.200 0.280 0.000 1.045 273 S CB 0.613 63.982 63.200 0.281 0.000 0.918 273 S HN 0.322 nan 8.310 nan 0.000 0.505 274 W N 5.378 126.749 121.300 0.118 0.000 2.468 274 W HA 0.049 4.722 4.660 0.021 0.000 0.262 274 W C 0.364 176.930 176.519 0.078 0.000 1.241 274 W CA 0.330 57.740 57.345 0.107 0.000 1.232 274 W CB -0.752 28.811 29.460 0.172 0.000 1.124 274 W HN 0.648 nan 8.180 nan 0.000 0.597 275 R N 1.425 121.821 120.500 -0.173 0.000 2.834 275 R HA 0.083 4.434 4.340 0.018 0.000 0.362 275 R C 1.845 178.111 176.300 -0.057 0.000 1.147 275 R CA 0.529 56.448 56.100 -0.303 0.000 1.125 275 R CB 0.295 30.250 30.300 -0.576 0.000 1.361 275 R HN 0.094 nan 8.270 nan 0.000 0.598 276 S N 0.734 116.446 115.700 0.019 0.000 2.400 276 S HA -0.223 4.258 4.470 0.018 0.000 0.232 276 S C 1.797 176.417 174.600 0.032 0.000 1.025 276 S CA 1.401 59.635 58.200 0.056 0.000 0.993 276 S CB 0.025 63.263 63.200 0.063 0.000 0.808 276 S HN 0.500 nan 8.310 nan 0.000 0.478 277 E N 1.797 121.997 120.200 -0.000 0.000 2.265 277 E HA -0.214 4.147 4.350 0.018 0.000 0.196 277 E C 1.433 178.037 176.600 0.006 0.000 0.996 277 E CA 1.125 57.524 56.400 -0.001 0.000 0.832 277 E CB -0.654 29.034 29.700 -0.020 0.000 0.756 277 E HN 0.783 nan 8.360 nan 0.000 0.491 278 Q N 0.889 120.690 119.800 0.002 0.000 2.320 278 Q HA 0.036 4.387 4.340 0.018 0.000 0.201 278 Q C -0.150 175.890 176.000 0.066 0.000 0.910 278 Q CA 0.590 56.406 55.803 0.022 0.000 0.946 278 Q CB 0.088 28.825 28.738 -0.001 0.000 1.062 278 Q HN 0.482 nan 8.270 nan 0.000 0.503 279 T N -0.512 114.088 114.554 0.077 0.000 3.361 279 T HA -0.123 4.237 4.350 0.018 0.000 0.417 279 T C -2.174 172.616 174.700 0.150 0.000 0.769 279 T CA 0.501 62.665 62.100 0.106 0.000 2.085 279 T CB -0.829 68.090 68.868 0.085 0.000 1.689 279 T HN 0.227 nan 8.240 nan 0.000 0.639 280 P HA 0.458 nan 4.420 nan 0.000 0.280 280 P C 0.438 177.966 177.300 0.381 0.000 1.431 280 P CA -0.405 62.853 63.100 0.263 0.000 1.058 280 P CB 0.515 32.358 31.700 0.238 0.000 1.521 281 L N -0.918 120.490 121.223 0.310 0.000 2.293 281 L HA 0.447 4.798 4.340 0.018 0.000 0.264 281 L C 1.771 178.712 176.870 0.118 0.000 1.029 281 L CA -1.090 53.930 54.840 0.299 0.000 0.897 281 L CB 0.938 43.183 42.059 0.310 0.000 1.497 281 L HN -0.294 nan 8.230 nan 0.000 0.495 282 L N -0.590 120.667 121.223 0.055 0.000 2.513 282 L HA 0.215 4.566 4.340 0.018 0.000 0.222 282 L C -0.498 176.142 176.870 -0.384 0.000 1.096 282 L CA 0.395 55.097 54.840 -0.229 0.000 0.857 282 L CB 0.189 42.082 42.059 -0.277 0.000 1.026 282 L HN 0.233 nan 8.230 nan 0.000 0.469 283 F N -0.414 119.592 119.950 0.094 0.000 2.508 283 F HA 0.350 4.884 4.527 0.012 0.000 0.325 283 F C 0.643 176.476 175.800 0.055 0.000 1.090 283 F CA -1.064 56.965 58.000 0.048 0.000 0.945 283 F CB 0.879 39.909 39.000 0.051 0.000 1.156 283 F HN -0.154 nan 8.300 nan 0.000 0.463 284 N N 1.487 120.303 118.700 0.193 0.000 2.326 284 N HA -0.000 4.751 4.740 0.018 0.000 0.239 284 N C 0.826 176.421 175.510 0.142 0.000 1.301 284 N CA 0.026 53.155 53.050 0.133 0.000 0.909 284 N CB 0.450 38.988 38.487 0.084 0.000 1.156 284 N HN 0.570 nan 8.380 nan 0.000 0.462 285 N N 0.971 119.732 118.700 0.102 0.000 2.192 285 N HA -0.179 4.572 4.740 0.018 0.000 0.188 285 N C 0.629 176.182 175.510 0.072 0.000 1.013 285 N CA 1.169 54.270 53.050 0.085 0.000 0.863 285 N CB -0.304 38.220 38.487 0.062 0.000 0.990 285 N HN 0.634 nan 8.380 nan 0.000 0.430 286 D N -1.264 119.174 120.400 0.064 0.000 2.328 286 D HA 0.134 4.785 4.640 0.018 0.000 0.226 286 D C 1.213 177.543 176.300 0.049 0.000 1.066 286 D CA 0.553 54.581 54.000 0.047 0.000 0.861 286 D CB -0.334 40.487 40.800 0.035 0.000 0.912 286 D HN 0.257 nan 8.370 nan 0.000 0.521 287 G N 0.146 108.992 108.800 0.076 0.000 2.199 287 G HA2 -0.302 3.669 3.960 0.018 0.000 0.254 287 G HA3 -0.302 3.669 3.960 0.018 0.000 0.254 287 G C 0.468 175.448 174.900 0.133 0.000 0.982 287 G CA 0.417 45.554 45.100 0.062 0.000 0.632 287 G HN 0.837 nan 8.290 nan 0.000 0.529 288 S N -0.110 115.658 115.700 0.112 0.000 2.593 288 S HA 0.587 5.068 4.470 0.018 0.000 0.269 288 S C 0.231 174.888 174.600 0.095 0.000 1.334 288 S CA -0.031 58.216 58.200 0.080 0.000 1.015 288 S CB 1.452 64.669 63.200 0.028 0.000 0.912 288 S HN 0.469 nan 8.310 nan 0.000 0.541 289 K N 1.524 121.888 120.400 -0.059 0.000 2.322 289 K HA 0.246 4.577 4.320 0.018 0.000 0.283 289 K C 0.081 176.585 176.600 -0.161 0.000 1.042 289 K CA -0.228 55.880 56.287 -0.298 0.000 0.958 289 K CB 0.639 32.849 32.500 -0.484 0.000 0.984 289 K HN 0.526 nan 8.250 nan 0.000 0.473 290 K N 0.895 121.191 120.400 -0.172 0.000 2.098 290 K HA 0.194 4.525 4.320 0.018 0.000 0.244 290 K C 1.167 177.733 176.600 -0.057 0.000 1.014 290 K CA -0.281 55.958 56.287 -0.081 0.000 0.917 290 K CB 0.868 33.327 32.500 -0.069 0.000 1.072 290 K HN 0.641 nan 8.250 nan 0.000 0.477 291 A N 1.192 123.993 122.820 -0.031 0.000 1.948 291 A HA -0.241 4.090 4.320 0.018 0.000 0.220 291 A C 2.149 179.706 177.584 -0.045 0.000 1.177 291 A CA 2.359 54.383 52.037 -0.022 0.000 0.636 291 A CB -0.965 18.033 19.000 -0.005 0.000 0.815 291 A HN 0.794 nan 8.150 nan 0.000 0.449 292 A N -1.659 121.116 122.820 -0.074 0.000 1.972 292 A HA -0.082 4.248 4.320 0.018 0.000 0.219 292 A C 2.071 179.491 177.584 -0.274 0.000 1.169 292 A CA 1.590 53.535 52.037 -0.154 0.000 0.635 292 A CB -0.763 18.095 19.000 -0.237 0.000 0.810 292 A HN 0.759 nan 8.150 nan 0.000 0.446 293 Y N 1.353 121.425 120.300 -0.380 0.000 2.097 293 Y HA -0.242 4.318 4.550 0.018 0.000 0.282 293 Y C 2.620 178.343 175.900 -0.296 0.000 1.152 293 Y CA 2.540 60.379 58.100 -0.434 0.000 1.136 293 Y CB -0.757 37.360 38.460 -0.571 0.000 0.975 293 Y HN 0.306 nan 8.280 nan 0.000 0.498 294 T N 0.748 115.275 114.554 -0.044 0.000 2.746 294 T HA -0.197 4.164 4.350 0.018 0.000 0.267 294 T C 2.092 176.697 174.700 -0.158 0.000 1.039 294 T CA 1.414 63.478 62.100 -0.060 0.000 1.142 294 T CB -0.791 68.087 68.868 0.016 0.000 0.866 294 T HN 0.516 nan 8.240 nan 0.000 0.444 295 A N 0.972 123.709 122.820 -0.138 0.000 1.902 295 A HA -0.041 4.289 4.320 0.018 0.000 0.217 295 A C 2.591 180.086 177.584 -0.147 0.000 1.181 295 A CA 1.344 53.317 52.037 -0.107 0.000 0.623 295 A CB -0.992 17.977 19.000 -0.052 0.000 0.818 295 A HN 0.355 nan 8.150 nan 0.000 0.443 296 V N -0.324 119.449 119.914 -0.235 0.000 2.295 296 V HA -0.233 3.898 4.120 0.018 0.000 0.246 296 V C 2.492 178.383 176.094 -0.338 0.000 1.049 296 V CA 1.966 64.112 62.300 -0.256 0.000 1.024 296 V CB -0.829 30.781 31.823 -0.356 0.000 0.648 296 V HN 0.576 nan 8.190 nan 0.000 0.447 297 L N 0.438 121.355 121.223 -0.510 0.000 2.012 297 L HA -0.195 4.156 4.340 0.018 0.000 0.210 297 L C 2.091 178.826 176.870 -0.225 0.000 1.073 297 L CA 2.138 56.720 54.840 -0.430 0.000 0.748 297 L CB -0.887 40.872 42.059 -0.499 0.000 0.891 297 L HN 0.308 nan 8.230 nan 0.000 0.431 298 D N -0.289 120.006 120.400 -0.176 0.000 2.117 298 D HA -0.156 4.495 4.640 0.018 0.000 0.197 298 D C 2.205 178.454 176.300 -0.084 0.000 0.987 298 D CA 1.520 55.458 54.000 -0.103 0.000 0.829 298 D CB -0.248 40.505 40.800 -0.078 0.000 0.961 298 D HN 0.498 nan 8.370 nan 0.000 0.460 299 A N 0.579 123.348 122.820 -0.086 0.000 1.902 299 A HA -0.114 4.217 4.320 0.018 0.000 0.217 299 A C 2.379 179.934 177.584 -0.048 0.000 1.181 299 A CA 0.900 52.905 52.037 -0.053 0.000 0.623 299 A CB -0.805 18.174 19.000 -0.035 0.000 0.818 299 A HN 0.217 nan 8.150 nan 0.000 0.443 300 L N -0.198 120.984 121.223 -0.069 0.000 2.131 300 L HA -0.174 4.177 4.340 0.018 0.000 0.210 300 L C 1.668 178.510 176.870 -0.047 0.000 1.092 300 L CA 1.045 55.855 54.840 -0.051 0.000 0.759 300 L CB -0.527 41.484 42.059 -0.081 0.000 0.903 300 L HN 0.354 nan 8.230 nan 0.000 0.435 301 N N -0.059 118.604 118.700 -0.062 0.000 2.461 301 N HA 0.071 4.822 4.740 0.018 0.000 0.188 301 N C 0.969 176.458 175.510 -0.034 0.000 1.134 301 N CA 0.899 53.921 53.050 -0.046 0.000 0.878 301 N CB 0.457 38.913 38.487 -0.053 0.000 0.972 301 N HN 0.422 nan 8.380 nan 0.000 0.456 302 G N -0.765 108.015 108.800 -0.033 0.000 2.568 302 G HA2 0.120 4.091 3.960 0.018 0.000 0.222 302 G HA3 0.120 4.091 3.960 0.018 0.000 0.222 302 G C -0.112 174.773 174.900 -0.026 0.000 1.321 302 G CA -0.403 44.681 45.100 -0.026 0.000 0.893 302 G HN 0.648 nan 8.290 nan 0.000 0.569 303 G N 0.000 108.787 108.800 -0.021 0.000 5.446 303 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 303 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 303 G CA 0.000 nan 45.100 nan 0.000 0.502 303 G HN 0.000 nan 8.290 nan 0.000 0.925