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 1h50_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEKLFTPLK VGAVTAPNRV FMAPLTRLRS IEPGDIPTPL MGEYYRQRAS DATA SEQUENCE AGLIISEATQ ISAQAKGYAG APGLHSPEQI AAWKKITAGV HAEDGRIAVQ DATA SEQUENCE LWHTGRISHS SIQPGGQAPV SASALNANTR TSLRDENGNA IRVDTTTPRA DATA SEQUENCE LELDEIPGIV NDFRQAVANA REAGFDLVEL HSAHGYLLHQ FLSPSSNQRT DATA SEQUENCE DQYGGSVENR ARLVLEVVDA VCNEWSADRI GIRVSPIGTF QNVDNGPNEE DATA SEQUENCE ADALYLIEEL AKRGIAYLHM SETDLAGGKP YSEAFRQKVR ERFHGVIIGA DATA SEQUENCE GAYTAEKAED LIGKGLIDAV AFGRDYIANP DLVARLQKKA ELNPQRPESF DATA SEQUENCE YGGGAEGYTD YPSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.716 174.600 0.193 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 A N 1.712 124.656 122.820 0.207 0.000 5.818 2 A HA -0.194 4.123 4.320 -0.005 0.000 0.265 2 A C 0.696 178.378 177.584 0.164 0.000 2.155 2 A CA 1.378 53.555 52.037 0.233 0.000 0.711 2 A CB -1.301 17.942 19.000 0.404 0.000 1.085 2 A HN 0.336 nan 8.150 nan 0.000 0.357 3 E N -1.691 118.584 120.200 0.124 0.000 3.863 3 E HA 0.161 4.507 4.350 -0.005 0.000 0.197 3 E C 1.564 178.194 176.600 0.050 0.000 1.299 3 E CA 0.682 57.127 56.400 0.074 0.000 1.522 3 E CB -0.143 29.577 29.700 0.034 0.000 1.732 3 E HN 0.601 nan 8.360 nan 0.000 0.560 4 K N 0.721 121.108 120.400 -0.022 0.000 2.367 4 K HA 0.353 4.670 4.320 -0.005 0.000 0.195 4 K C 2.093 178.598 176.600 -0.159 0.000 1.060 4 K CA -0.087 56.167 56.287 -0.056 0.000 1.022 4 K CB 0.795 33.261 32.500 -0.056 0.000 0.894 4 K HN -0.062 nan 8.250 nan 0.000 0.540 5 L N 0.488 121.513 121.223 -0.330 0.000 2.189 5 L HA -0.126 4.210 4.340 -0.005 0.000 0.214 5 L C 0.627 177.063 176.870 -0.723 0.000 1.097 5 L CA 1.390 55.858 54.840 -0.621 0.000 0.764 5 L CB -0.077 41.404 42.059 -0.962 0.000 0.900 5 L HN 0.144 nan 8.230 nan 0.000 0.436 6 F N -1.078 118.882 119.950 0.018 0.000 2.837 6 F HA 0.158 4.682 4.527 -0.005 0.000 0.298 6 F C 0.928 176.741 175.800 0.021 0.000 1.161 6 F CA -0.672 57.343 58.000 0.025 0.000 1.353 6 F CB -0.368 38.643 39.000 0.019 0.000 0.951 6 F HN -0.130 nan 8.300 nan 0.000 0.508 7 T N -1.349 113.250 114.554 0.074 0.000 2.885 7 T HA 0.553 4.899 4.350 -0.005 0.000 0.285 7 T C -2.833 171.893 174.700 0.044 0.000 1.019 7 T CA -2.685 59.451 62.100 0.060 0.000 1.010 7 T CB 2.479 71.363 68.868 0.028 0.000 1.022 7 T HN -0.207 nan 8.240 nan 0.000 0.466 8 P HA 0.317 nan 4.420 nan 0.000 0.268 8 P C -1.014 176.306 177.300 0.033 0.000 1.208 8 P CA -0.486 62.642 63.100 0.047 0.000 0.777 8 P CB 0.590 32.314 31.700 0.040 0.000 0.875 9 L N 0.981 122.232 121.223 0.048 0.000 2.505 9 L HA 0.392 4.728 4.340 -0.005 0.000 0.266 9 L C -0.458 176.443 176.870 0.052 0.000 0.954 9 L CA -0.674 54.191 54.840 0.041 0.000 0.852 9 L CB 1.850 43.936 42.059 0.044 0.000 1.282 9 L HN 0.185 nan 8.230 nan 0.000 0.403 10 K N 4.452 124.871 120.400 0.031 0.000 2.349 10 K HA 0.415 4.732 4.320 -0.005 0.000 0.288 10 K C -1.457 175.167 176.600 0.040 0.000 1.058 10 K CA -0.253 56.049 56.287 0.025 0.000 0.953 10 K CB 0.767 33.271 32.500 0.007 0.000 0.997 10 K HN 0.560 nan 8.250 nan 0.000 0.477 11 V N 5.233 125.174 119.914 0.045 0.000 2.266 11 V HA 0.252 4.369 4.120 -0.005 0.000 0.271 11 V C 0.958 177.078 176.094 0.044 0.000 1.032 11 V CA 0.075 62.421 62.300 0.077 0.000 0.806 11 V CB 0.141 32.018 31.823 0.089 0.000 1.052 11 V HN 1.174 nan 8.190 nan 0.000 0.449 12 G N 4.831 113.646 108.800 0.026 0.000 2.622 12 G HA2 -0.242 3.714 3.960 -0.005 0.000 0.307 12 G HA3 -0.242 3.714 3.960 -0.005 0.000 0.307 12 G C 1.115 175.981 174.900 -0.056 0.000 1.226 12 G CA 0.595 45.676 45.100 -0.031 0.000 0.997 12 G HN 1.399 nan 8.290 nan 0.000 0.551 13 A N -0.157 122.604 122.820 -0.097 0.000 2.206 13 A HA 0.516 4.832 4.320 -0.005 0.000 0.211 13 A C 1.370 178.919 177.584 -0.058 0.000 1.158 13 A CA 2.536 54.518 52.037 -0.091 0.000 0.761 13 A CB -0.751 18.162 19.000 -0.145 0.000 0.801 13 A HN 2.250 nan 8.150 nan 0.000 0.473 14 V N -4.914 114.973 119.914 -0.045 0.000 3.126 14 V HA 0.802 4.918 4.120 -0.005 0.000 0.314 14 V C -0.537 175.548 176.094 -0.015 0.000 1.138 14 V CA -0.619 61.663 62.300 -0.030 0.000 1.034 14 V CB 1.624 33.427 31.823 -0.033 0.000 1.075 14 V HN -0.038 nan 8.190 nan 0.000 0.442 15 T N 2.099 116.647 114.554 -0.010 0.000 2.815 15 T HA 0.775 5.122 4.350 -0.005 0.000 0.289 15 T C -0.056 174.651 174.700 0.011 0.000 1.000 15 T CA 0.154 62.258 62.100 0.006 0.000 0.958 15 T CB 1.125 69.998 68.868 0.007 0.000 0.944 15 T HN 1.336 nan 8.240 nan 0.000 0.442 16 A N 5.067 127.907 122.820 0.034 0.000 2.331 16 A HA 0.599 4.916 4.320 -0.005 0.000 0.283 16 A C -1.256 176.377 177.584 0.082 0.000 1.142 16 A CA -1.529 50.540 52.037 0.053 0.000 0.812 16 A CB 0.417 19.497 19.000 0.133 0.000 1.074 16 A HN 0.545 nan 8.150 nan 0.000 0.497 17 P HA -0.007 nan 4.420 nan 0.000 0.236 17 P C -0.376 176.995 177.300 0.118 0.000 1.177 17 P CA 0.805 63.957 63.100 0.086 0.000 0.773 17 P CB -0.081 31.664 31.700 0.075 0.000 0.878 18 N N -1.692 117.099 118.700 0.152 0.000 2.934 18 N HA 0.292 5.028 4.740 -0.005 0.000 0.253 18 N C -0.284 175.314 175.510 0.147 0.000 1.466 18 N CA -0.969 52.169 53.050 0.147 0.000 0.858 18 N CB 0.481 39.103 38.487 0.224 0.000 1.459 18 N HN -0.419 nan 8.380 nan 0.000 0.532 19 R N -0.476 120.003 120.500 -0.033 0.000 2.466 19 R HA 0.367 4.703 4.340 -0.005 0.000 0.279 19 R C -0.618 175.493 176.300 -0.315 0.000 0.976 19 R CA -0.207 55.738 56.100 -0.257 0.000 1.081 19 R CB 0.288 30.379 30.300 -0.347 0.000 1.215 19 R HN 0.357 nan 8.270 nan 0.000 0.546 20 V N 2.878 122.827 119.914 0.058 0.000 2.320 20 V HA 0.256 4.373 4.120 -0.005 0.000 0.265 20 V C -0.464 175.954 176.094 0.540 0.000 1.048 20 V CA -0.329 62.126 62.300 0.259 0.000 0.865 20 V CB 0.080 32.089 31.823 0.310 0.000 1.043 20 V HN 0.054 nan 8.190 nan 0.000 0.474 21 F N 3.596 123.591 119.950 0.075 0.000 2.403 21 F HA 0.564 5.087 4.527 -0.006 0.000 0.326 21 F C 0.360 176.173 175.800 0.022 0.000 1.081 21 F CA -2.031 55.947 58.000 -0.037 0.000 1.041 21 F CB 1.686 40.545 39.000 -0.234 0.000 1.234 21 F HN 0.336 nan 8.300 nan 0.000 0.503 22 M N 2.554 122.095 119.600 -0.098 0.000 2.080 22 M HA 0.592 5.069 4.480 -0.005 0.000 0.350 22 M C -0.385 175.871 176.300 -0.074 0.000 1.173 22 M CA -0.464 54.619 55.300 -0.362 0.000 1.052 22 M CB 0.597 32.667 32.600 -0.883 0.000 1.577 22 M HN 0.671 nan 8.290 nan 0.000 0.455 23 A N 7.496 130.354 122.820 0.063 0.000 2.425 23 A HA 0.493 4.810 4.320 -0.005 0.000 0.242 23 A C -2.459 175.157 177.584 0.052 0.000 1.077 23 A CA -1.145 50.950 52.037 0.097 0.000 0.781 23 A CB -0.608 18.465 19.000 0.122 0.000 1.020 23 A HN 0.646 nan 8.150 nan 0.000 0.494 24 P HA 0.257 nan 4.420 nan 0.000 0.267 24 P C -1.165 176.134 177.300 -0.001 0.000 1.209 24 P CA 0.523 63.612 63.100 -0.017 0.000 0.763 24 P CB 0.362 31.985 31.700 -0.129 0.000 0.816 25 L N 3.124 124.369 121.223 0.036 0.000 2.415 25 L HA 0.267 4.604 4.340 -0.005 0.000 0.268 25 L C 0.482 177.361 176.870 0.015 0.000 0.984 25 L CA -0.424 54.428 54.840 0.019 0.000 0.853 25 L CB 1.750 43.822 42.059 0.021 0.000 1.215 25 L HN 0.191 nan 8.230 nan 0.000 0.419 26 T N 3.178 117.727 114.554 -0.009 0.000 2.817 26 T HA 0.161 4.507 4.350 -0.005 0.000 0.295 26 T C 1.003 175.731 174.700 0.047 0.000 0.958 26 T CA -0.152 61.957 62.100 0.016 0.000 1.157 26 T CB 0.488 69.366 68.868 0.016 0.000 0.898 26 T HN 0.420 nan 8.240 nan 0.000 0.536 27 R N 2.209 122.724 120.500 0.024 0.000 2.446 27 R HA 0.251 4.587 4.340 -0.005 0.000 0.254 27 R C 0.720 177.014 176.300 -0.010 0.000 0.918 27 R CA -0.230 55.836 56.100 -0.058 0.000 1.069 27 R CB -0.319 29.864 30.300 -0.194 0.000 1.194 27 R HN 0.707 nan 8.270 nan 0.000 0.534 28 L N 1.642 122.906 121.223 0.068 0.000 3.739 28 L HA -0.288 4.048 4.340 -0.005 0.000 0.442 28 L C 0.352 177.209 176.870 -0.021 0.000 1.241 28 L CA 0.648 55.539 54.840 0.085 0.000 0.819 28 L CB -1.157 41.017 42.059 0.192 0.000 1.679 28 L HN 0.150 nan 8.230 nan 0.000 0.889 29 R N -1.344 119.084 120.500 -0.120 0.000 2.577 29 R HA 0.245 4.582 4.340 -0.005 0.000 0.344 29 R C 0.708 176.936 176.300 -0.120 0.000 1.037 29 R CA -0.188 55.795 56.100 -0.193 0.000 1.102 29 R CB 0.830 30.848 30.300 -0.469 0.000 1.313 29 R HN 0.251 nan 8.270 nan 0.000 0.561 30 S N 0.862 116.529 115.700 -0.055 0.000 2.600 30 S HA 0.254 4.721 4.470 -0.005 0.000 0.265 30 S C 0.536 175.116 174.600 -0.034 0.000 1.325 30 S CA -0.309 57.863 58.200 -0.047 0.000 1.002 30 S CB 1.043 64.238 63.200 -0.009 0.000 0.921 30 S HN 0.132 nan 8.310 nan 0.000 0.554 31 I N 1.693 122.238 120.570 -0.042 0.000 2.474 31 I HA 0.202 4.368 4.170 -0.005 0.000 0.287 31 I C 0.469 176.581 176.117 -0.007 0.000 1.048 31 I CA 0.258 61.541 61.300 -0.027 0.000 1.383 31 I CB 0.643 38.621 38.000 -0.036 0.000 1.412 31 I HN 0.574 nan 8.210 nan 0.000 0.531 32 E N 6.597 126.799 120.200 0.002 0.000 2.248 32 E HA 0.416 4.763 4.350 -0.005 0.000 0.267 32 E C -2.209 174.396 176.600 0.009 0.000 0.877 32 E CA -1.705 54.704 56.400 0.014 0.000 0.759 32 E CB 1.720 31.435 29.700 0.024 0.000 1.182 32 E HN 0.446 nan 8.360 nan 0.000 0.418 33 P HA 0.228 nan 4.420 nan 0.000 0.274 33 P C 0.479 177.789 177.300 0.017 0.000 1.237 33 P CA 0.010 63.122 63.100 0.020 0.000 0.793 33 P CB 1.055 32.766 31.700 0.019 0.000 0.977 34 G N 0.571 109.389 108.800 0.030 0.000 2.238 34 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.217 34 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.217 34 G C 0.021 174.931 174.900 0.017 0.000 0.996 34 G CA 0.118 45.231 45.100 0.021 0.000 0.632 34 G HN 0.600 nan 8.290 nan 0.000 0.503 35 D N 0.108 120.528 120.400 0.032 0.000 2.697 35 D HA -0.175 4.462 4.640 -0.005 0.000 0.235 35 D C 0.585 176.880 176.300 -0.007 0.000 1.167 35 D CA 1.606 55.633 54.000 0.046 0.000 0.656 35 D CB -1.559 39.308 40.800 0.111 0.000 1.025 35 D HN 0.791 nan 8.370 nan 0.000 0.419 36 I N -0.318 120.222 120.570 -0.049 0.000 2.353 36 I HA 0.256 4.423 4.170 -0.005 0.000 0.293 36 I C -1.959 174.045 176.117 -0.188 0.000 0.992 36 I CA -2.046 59.184 61.300 -0.118 0.000 1.268 36 I CB 1.098 39.043 38.000 -0.092 0.000 1.387 36 I HN -0.329 nan 8.210 nan 0.000 0.478 37 P HA 0.062 nan 4.420 nan 0.000 0.269 37 P C -0.366 176.778 177.300 -0.260 0.000 1.215 37 P CA -0.020 62.794 63.100 -0.476 0.000 0.780 37 P CB 0.600 31.663 31.700 -1.061 0.000 0.898 38 T N -1.304 113.153 114.554 -0.162 0.000 2.926 38 T HA 0.475 4.822 4.350 -0.005 0.000 0.289 38 T C -2.235 172.450 174.700 -0.025 0.000 1.054 38 T CA -2.253 59.801 62.100 -0.078 0.000 1.015 38 T CB 1.213 70.054 68.868 -0.045 0.000 1.167 38 T HN 0.032 nan 8.240 nan 0.000 0.526 39 P HA 0.004 nan 4.420 nan 0.000 0.218 39 P C 1.652 178.990 177.300 0.063 0.000 1.149 39 P CA 0.258 63.371 63.100 0.022 0.000 0.817 39 P CB -0.006 31.702 31.700 0.014 0.000 0.785 40 L N -1.353 119.916 121.223 0.077 0.000 2.046 40 L HA -0.127 4.209 4.340 -0.005 0.000 0.208 40 L C 2.239 179.252 176.870 0.240 0.000 1.077 40 L CA 1.962 56.889 54.840 0.145 0.000 0.747 40 L CB -1.015 41.130 42.059 0.144 0.000 0.896 40 L HN -0.105 nan 8.230 nan 0.000 0.432 41 M N -1.052 118.686 119.600 0.231 0.000 2.159 41 M HA -0.111 4.365 4.480 -0.005 0.000 0.263 41 M C 2.130 178.623 176.300 0.321 0.000 1.063 41 M CA 1.634 57.115 55.300 0.302 0.000 1.110 41 M CB -0.958 31.767 32.600 0.208 0.000 1.374 41 M HN 0.454 nan 8.290 nan 0.000 0.411 42 G N -0.105 108.827 108.800 0.220 0.000 2.418 42 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.217 42 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.217 42 G C 1.347 176.348 174.900 0.167 0.000 1.158 42 G CA 1.077 46.301 45.100 0.206 0.000 0.771 42 G HN 0.562 nan 8.290 nan 0.000 0.545 43 E N -0.649 119.622 120.200 0.118 0.000 2.072 43 E HA -0.197 4.150 4.350 -0.005 0.000 0.191 43 E C 2.064 178.686 176.600 0.037 0.000 0.985 43 E CA 0.869 57.311 56.400 0.069 0.000 0.801 43 E CB -0.351 29.385 29.700 0.060 0.000 0.750 43 E HN 0.511 nan 8.360 nan 0.000 0.452 44 Y N 0.154 120.343 120.300 -0.186 0.000 2.128 44 Y HA -0.314 4.232 4.550 -0.005 0.000 0.284 44 Y C 1.735 177.458 175.900 -0.295 0.000 1.154 44 Y CA 2.118 59.959 58.100 -0.433 0.000 1.149 44 Y CB -0.582 37.299 38.460 -0.966 0.000 0.976 44 Y HN 0.116 nan 8.280 nan 0.000 0.505 45 Y N 0.186 120.425 120.300 -0.101 0.000 2.242 45 Y HA -0.137 4.410 4.550 -0.006 0.000 0.291 45 Y C 2.850 178.652 175.900 -0.165 0.000 1.137 45 Y CA 1.793 59.774 58.100 -0.198 0.000 1.181 45 Y CB -0.702 37.767 38.460 0.016 0.000 0.989 45 Y HN 0.085 nan 8.280 nan 0.000 0.527 46 R N 0.444 120.983 120.500 0.065 0.000 2.096 46 R HA -0.197 4.140 4.340 -0.005 0.000 0.235 46 R C 1.968 178.256 176.300 -0.020 0.000 1.127 46 R CA 1.672 57.783 56.100 0.018 0.000 0.968 46 R CB -0.166 30.151 30.300 0.028 0.000 0.861 46 R HN 0.426 nan 8.270 nan 0.000 0.440 47 Q N -0.447 119.320 119.800 -0.055 0.000 2.291 47 Q HA -0.127 4.209 4.340 -0.005 0.000 0.206 47 Q C 1.183 177.152 176.000 -0.052 0.000 0.976 47 Q CA 1.201 56.972 55.803 -0.053 0.000 0.875 47 Q CB 0.158 28.856 28.738 -0.066 0.000 0.927 47 Q HN 0.290 nan 8.270 nan 0.000 0.450 48 R N -0.552 119.887 120.500 -0.102 0.000 2.507 48 R HA 0.260 4.596 4.340 -0.005 0.000 0.298 48 R C 1.343 177.621 176.300 -0.037 0.000 0.999 48 R CA 0.164 56.231 56.100 -0.056 0.000 1.082 48 R CB 0.455 30.626 30.300 -0.214 0.000 1.246 48 R HN 0.070 nan 8.270 nan 0.000 0.553 49 A N 1.007 123.814 122.820 -0.022 0.000 2.225 49 A HA -0.132 4.185 4.320 -0.005 0.000 0.215 49 A C 1.955 179.547 177.584 0.013 0.000 1.164 49 A CA 1.527 53.556 52.037 -0.014 0.000 0.710 49 A CB -0.248 18.748 19.000 -0.007 0.000 0.780 49 A HN 0.352 nan 8.150 nan 0.000 0.473 50 S N -0.540 115.190 115.700 0.049 0.000 2.603 50 S HA 0.474 4.940 4.470 -0.005 0.000 0.220 50 S C 0.964 175.636 174.600 0.119 0.000 0.967 50 S CA 0.260 58.505 58.200 0.076 0.000 0.920 50 S CB -0.609 62.638 63.200 0.078 0.000 0.773 50 S HN 0.839 nan 8.310 nan 0.000 0.529 51 A N 1.185 124.075 122.820 0.117 0.000 2.483 51 A HA 0.568 4.884 4.320 -0.005 0.000 0.238 51 A C 1.620 179.249 177.584 0.075 0.000 1.070 51 A CA 0.061 52.189 52.037 0.152 0.000 0.770 51 A CB -0.434 18.520 19.000 -0.078 0.000 1.008 51 A HN 0.419 nan 8.150 nan 0.000 0.497 52 G N 0.066 108.971 108.800 0.175 0.000 2.442 52 G HA2 0.161 4.118 3.960 -0.005 0.000 0.219 52 G HA3 0.161 4.118 3.960 -0.005 0.000 0.219 52 G C 0.299 175.046 174.900 -0.256 0.000 1.141 52 G CA 1.675 46.851 45.100 0.127 0.000 0.763 52 G HN 1.199 nan 8.290 nan 0.000 0.554 53 L N -0.762 120.127 121.223 -0.556 0.000 2.565 53 L HA 0.553 4.889 4.340 -0.005 0.000 0.261 53 L C -1.404 175.166 176.870 -0.500 0.000 0.932 53 L CA -0.762 53.643 54.840 -0.725 0.000 0.878 53 L CB 1.860 43.078 42.059 -1.402 0.000 1.333 53 L HN -0.002 nan 8.230 nan 0.000 0.409 54 I N 5.523 125.902 120.570 -0.318 0.000 2.353 54 I HA 0.430 4.597 4.170 -0.005 0.000 0.293 54 I C -0.499 175.507 176.117 -0.184 0.000 0.992 54 I CA -0.431 60.726 61.300 -0.239 0.000 1.268 54 I CB 1.435 39.346 38.000 -0.149 0.000 1.387 54 I HN 0.493 nan 8.210 nan 0.000 0.478 55 I N 5.743 126.232 120.570 -0.134 0.000 2.355 55 I HA 0.180 4.347 4.170 -0.005 0.000 0.288 55 I C 0.669 176.768 176.117 -0.031 0.000 0.999 55 I CA -0.336 60.913 61.300 -0.085 0.000 1.163 55 I CB 1.650 39.633 38.000 -0.027 0.000 1.316 55 I HN 0.629 nan 8.210 nan 0.000 0.454 56 S N 5.325 120.973 115.700 -0.087 0.000 2.596 56 S HA 0.143 4.610 4.470 -0.005 0.000 0.260 56 S C 0.204 174.828 174.600 0.039 0.000 1.336 56 S CA -0.719 57.491 58.200 0.017 0.000 0.993 56 S CB 0.593 63.668 63.200 -0.209 0.000 0.923 56 S HN 0.675 nan 8.310 nan 0.000 0.567 57 E N 0.696 121.023 120.200 0.212 0.000 2.418 57 E HA 0.347 4.694 4.350 -0.005 0.000 0.261 57 E C 0.200 176.691 176.600 -0.182 0.000 1.070 57 E CA -0.462 55.967 56.400 0.048 0.000 0.931 57 E CB 0.220 30.022 29.700 0.170 0.000 0.954 57 E HN 0.826 nan 8.360 nan 0.000 0.439 58 A N 2.757 125.282 122.820 -0.491 0.000 2.546 58 A HA 0.159 4.476 4.320 -0.005 0.000 0.243 58 A C -0.158 176.980 177.584 -0.745 0.000 1.063 58 A CA 0.204 51.652 52.037 -0.982 0.000 0.757 58 A CB -0.009 17.687 19.000 -2.173 0.000 0.991 58 A HN 0.581 nan 8.150 nan 0.000 0.503 59 T N 3.336 117.618 114.554 -0.455 0.000 2.848 59 T HA 0.417 4.763 4.350 -0.005 0.000 0.285 59 T C -0.366 174.521 174.700 0.311 0.000 0.995 59 T CA -0.358 61.761 62.100 0.031 0.000 0.970 59 T CB 1.300 70.158 68.868 -0.016 0.000 0.976 59 T HN 0.705 nan 8.240 nan 0.000 0.441 60 Q N 1.922 122.011 119.800 0.481 0.000 2.330 60 Q HA 0.194 4.530 4.340 -0.005 0.000 0.279 60 Q C 1.517 177.658 176.000 0.235 0.000 1.024 60 Q CA 0.027 56.055 55.803 0.374 0.000 0.900 60 Q CB 0.324 29.231 28.738 0.281 0.000 1.221 60 Q HN 0.774 nan 8.270 nan 0.000 0.396 61 I N -1.569 119.024 120.570 0.038 0.000 3.226 61 I HA 0.121 4.287 4.170 -0.005 0.000 0.277 61 I C 0.259 176.339 176.117 -0.062 0.000 1.243 61 I CA 0.078 61.338 61.300 -0.067 0.000 1.459 61 I CB 0.148 37.914 38.000 -0.390 0.000 1.093 61 I HN 0.448 nan 8.210 nan 0.000 0.453 62 S N -0.522 115.070 115.700 -0.181 0.000 2.636 62 S HA 0.705 5.172 4.470 -0.005 0.000 0.268 62 S C 0.432 174.607 174.600 -0.708 0.000 1.159 62 S CA -0.323 57.580 58.200 -0.495 0.000 0.815 62 S CB 1.425 64.438 63.200 -0.312 0.000 1.130 62 S HN 0.089 nan 8.310 nan 0.000 0.471 63 A N 0.460 122.785 122.820 -0.825 0.000 1.930 63 A HA -0.031 4.286 4.320 -0.005 0.000 0.217 63 A C 2.071 179.496 177.584 -0.265 0.000 1.175 63 A CA 1.699 53.475 52.037 -0.434 0.000 0.627 63 A CB -1.084 17.762 19.000 -0.258 0.000 0.815 63 A HN 0.870 nan 8.150 nan 0.000 0.443 64 Q N -0.399 119.241 119.800 -0.266 0.000 2.170 64 Q HA -0.133 4.203 4.340 -0.005 0.000 0.203 64 Q C 2.017 177.758 176.000 -0.432 0.000 0.976 64 Q CA 1.298 56.973 55.803 -0.213 0.000 0.858 64 Q CB -0.300 28.384 28.738 -0.089 0.000 0.907 64 Q HN 0.615 nan 8.270 nan 0.000 0.433 65 A N 1.055 123.461 122.820 -0.690 0.000 2.121 65 A HA -0.099 4.218 4.320 -0.005 0.000 0.218 65 A C 1.078 178.289 177.584 -0.623 0.000 1.154 65 A CA 0.407 51.783 52.037 -1.101 0.000 0.679 65 A CB -0.308 18.242 19.000 -0.750 0.000 0.795 65 A HN 0.264 nan 8.150 nan 0.000 0.458 66 K N -0.116 120.086 120.400 -0.331 0.000 2.451 66 K HA 0.236 4.552 4.320 -0.005 0.000 0.280 66 K C 0.866 177.369 176.600 -0.162 0.000 1.020 66 K CA 0.630 56.820 56.287 -0.161 0.000 1.008 66 K CB 0.272 32.754 32.500 -0.030 0.000 0.917 66 K HN 0.159 nan 8.250 nan 0.000 0.478 67 G N 3.307 112.039 108.800 -0.112 0.000 3.040 67 G HA2 0.089 4.046 3.960 -0.005 0.000 0.214 67 G HA3 0.089 4.046 3.960 -0.005 0.000 0.214 67 G C -0.988 173.832 174.900 -0.134 0.000 1.093 67 G CA -0.018 45.007 45.100 -0.126 0.000 0.931 67 G HN 0.521 nan 8.290 nan 0.000 0.632 68 Y N 0.833 121.150 120.300 0.029 0.000 2.406 68 Y HA 0.677 5.224 4.550 -0.005 0.000 0.340 68 Y C 0.319 176.278 175.900 0.099 0.000 0.975 68 Y CA -1.541 56.617 58.100 0.097 0.000 1.056 68 Y CB 1.970 40.549 38.460 0.198 0.000 1.210 68 Y HN 0.136 nan 8.280 nan 0.000 0.448 69 A N 1.671 124.605 122.820 0.190 0.000 2.492 69 A HA 0.487 4.803 4.320 -0.005 0.000 0.254 69 A C 1.265 178.944 177.584 0.159 0.000 1.091 69 A CA 0.898 53.015 52.037 0.134 0.000 0.768 69 A CB -0.718 18.325 19.000 0.071 0.000 1.028 69 A HN 1.591 nan 8.150 nan 0.000 0.498 70 G N 0.880 109.759 108.800 0.132 0.000 2.213 70 G HA2 0.167 4.124 3.960 -0.005 0.000 0.226 70 G HA3 0.167 4.124 3.960 -0.005 0.000 0.226 70 G C 0.559 175.539 174.900 0.133 0.000 0.992 70 G CA 0.192 45.356 45.100 0.106 0.000 0.632 70 G HN 2.128 nan 8.290 nan 0.000 0.511 71 A N 2.149 125.096 122.820 0.213 0.000 2.401 71 A HA 0.715 5.032 4.320 -0.005 0.000 0.259 71 A C -1.278 176.451 177.584 0.241 0.000 1.103 71 A CA -0.628 51.562 52.037 0.255 0.000 0.789 71 A CB 0.660 19.916 19.000 0.426 0.000 1.035 71 A HN 0.277 nan 8.150 nan 0.000 0.491 72 P HA 0.415 nan 4.420 nan 0.000 0.276 72 P C 0.130 177.633 177.300 0.339 0.000 1.252 72 P CA 0.024 63.273 63.100 0.249 0.000 0.802 72 P CB 1.420 33.280 31.700 0.266 0.000 1.035 73 G N -0.081 108.887 108.800 0.281 0.000 2.685 73 G HA2 0.539 4.496 3.960 -0.005 0.000 0.298 73 G HA3 0.539 4.496 3.960 -0.005 0.000 0.298 73 G C -1.347 173.713 174.900 0.267 0.000 1.277 73 G CA -0.566 44.684 45.100 0.249 0.000 0.986 73 G HN 0.487 nan 8.290 nan 0.000 0.487 74 L N -0.026 121.297 121.223 0.168 0.000 3.165 74 L HA 0.394 4.730 4.340 -0.005 0.000 0.327 74 L C 0.615 177.543 176.870 0.096 0.000 1.294 74 L CA -0.503 54.427 54.840 0.150 0.000 0.838 74 L CB -0.449 41.638 42.059 0.047 0.000 1.274 74 L HN 0.806 nan 8.230 nan 0.000 0.590 75 H N -3.227 115.905 119.070 0.102 0.000 3.205 75 H HA 0.526 5.082 4.556 -0.001 0.000 0.252 75 H C 0.740 176.100 175.328 0.054 0.000 1.015 75 H CA 0.351 56.432 56.048 0.054 0.000 1.192 75 H CB -0.007 29.769 29.762 0.023 0.000 1.474 75 H HN 0.237 nan 8.280 nan 0.000 0.484 76 S N 0.074 115.674 115.700 -0.168 0.000 2.690 76 S HA 0.349 4.816 4.470 -0.005 0.000 0.291 76 S C -1.838 172.757 174.600 -0.008 0.000 1.138 76 S CA -1.480 56.700 58.200 -0.033 0.000 1.013 76 S CB 2.507 65.668 63.200 -0.066 0.000 1.053 76 S HN -0.098 nan 8.310 nan 0.000 0.539 77 P HA -0.044 nan 4.420 nan 0.000 0.215 77 P C 0.918 178.223 177.300 0.009 0.000 1.153 77 P CA 1.222 64.331 63.100 0.016 0.000 0.853 77 P CB 0.006 31.715 31.700 0.015 0.000 0.788 78 E N -0.536 119.661 120.200 -0.005 0.000 2.110 78 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 78 E C 2.147 178.733 176.600 -0.024 0.000 0.988 78 E CA 1.170 57.560 56.400 -0.016 0.000 0.804 78 E CB -0.750 28.937 29.700 -0.023 0.000 0.745 78 E HN 0.380 nan 8.360 nan 0.000 0.458 79 Q N -0.034 119.751 119.800 -0.026 0.000 2.046 79 Q HA -0.063 4.274 4.340 -0.005 0.000 0.200 79 Q C 2.240 178.324 176.000 0.140 0.000 0.975 79 Q CA 1.084 56.889 55.803 0.002 0.000 0.836 79 Q CB -0.125 28.608 28.738 -0.008 0.000 0.896 79 Q HN 0.310 nan 8.270 nan 0.000 0.428 80 I N 0.663 121.316 120.570 0.139 0.000 2.163 80 I HA -0.315 3.851 4.170 -0.005 0.000 0.243 80 I C 2.414 178.606 176.117 0.125 0.000 1.085 80 I CA 1.057 62.460 61.300 0.172 0.000 1.347 80 I CB -0.443 37.612 38.000 0.093 0.000 1.044 80 I HN 0.193 nan 8.210 nan 0.000 0.408 81 A N 0.701 123.556 122.820 0.057 0.000 1.902 81 A HA -0.179 4.137 4.320 -0.005 0.000 0.217 81 A C 2.540 180.133 177.584 0.014 0.000 1.181 81 A CA 1.956 54.009 52.037 0.027 0.000 0.623 81 A CB -0.828 18.175 19.000 0.006 0.000 0.818 81 A HN 0.449 nan 8.150 nan 0.000 0.443 82 A N -1.430 121.379 122.820 -0.018 0.000 1.873 82 A HA -0.153 4.163 4.320 -0.005 0.000 0.215 82 A C 2.029 179.573 177.584 -0.067 0.000 1.186 82 A CA 1.294 53.275 52.037 -0.093 0.000 0.616 82 A CB -0.984 17.892 19.000 -0.207 0.000 0.823 82 A HN 0.749 nan 8.150 nan 0.000 0.442 83 W N 0.158 121.452 121.300 -0.011 0.000 2.374 83 W HA -0.116 4.539 4.660 -0.007 0.000 0.288 83 W C 2.306 178.711 176.519 -0.190 0.000 1.218 83 W CA 1.313 58.625 57.345 -0.055 0.000 1.245 83 W CB 0.028 29.521 29.460 0.055 0.000 1.126 83 W HN 0.255 nan 8.180 nan 0.000 0.545 84 K N 0.411 120.865 120.400 0.090 0.000 2.152 84 K HA -0.180 4.136 4.320 -0.005 0.000 0.206 84 K C 1.784 178.364 176.600 -0.033 0.000 1.048 84 K CA 1.346 57.623 56.287 -0.017 0.000 0.933 84 K CB -0.205 32.296 32.500 0.001 0.000 0.721 84 K HN 0.166 nan 8.250 nan 0.000 0.447 85 K N 0.451 120.844 120.400 -0.012 0.000 2.103 85 K HA -0.023 4.294 4.320 -0.005 0.000 0.204 85 K C 2.074 178.661 176.600 -0.022 0.000 1.052 85 K CA 0.909 57.186 56.287 -0.017 0.000 0.945 85 K CB 0.004 32.495 32.500 -0.014 0.000 0.722 85 K HN 0.122 nan 8.250 nan 0.000 0.443 86 I N 1.406 121.973 120.570 -0.006 0.000 2.252 86 I HA -0.246 3.921 4.170 -0.005 0.000 0.245 86 I C 2.651 178.705 176.117 -0.105 0.000 1.102 86 I CA 1.555 62.867 61.300 0.019 0.000 1.385 86 I CB -0.631 37.456 38.000 0.145 0.000 1.064 86 I HN 0.310 nan 8.210 nan 0.000 0.414 87 T N -0.798 113.611 114.554 -0.241 0.000 2.821 87 T HA -0.043 4.303 4.350 -0.005 0.000 0.267 87 T C 1.999 176.437 174.700 -0.435 0.000 1.046 87 T CA 0.903 62.711 62.100 -0.486 0.000 1.139 87 T CB -0.404 68.081 68.868 -0.639 0.000 0.871 87 T HN 0.312 nan 8.240 nan 0.000 0.454 88 A N 1.810 124.529 122.820 -0.170 0.000 1.933 88 A HA 0.256 4.573 4.320 -0.005 0.000 0.218 88 A C 2.713 180.272 177.584 -0.042 0.000 1.175 88 A CA 1.617 53.632 52.037 -0.037 0.000 0.628 88 A CB -1.591 17.407 19.000 -0.004 0.000 0.814 88 A HN 0.614 nan 8.150 nan 0.000 0.444 89 G N -0.595 108.169 108.800 -0.059 0.000 2.418 89 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.217 89 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.217 89 G C 1.493 176.367 174.900 -0.043 0.000 1.158 89 G CA 1.208 46.292 45.100 -0.026 0.000 0.771 89 G HN 0.313 nan 8.290 nan 0.000 0.545 90 V N 0.419 120.259 119.914 -0.124 0.000 2.343 90 V HA -0.190 3.927 4.120 -0.005 0.000 0.247 90 V C 2.392 178.437 176.094 -0.081 0.000 1.051 90 V CA 2.139 64.356 62.300 -0.138 0.000 1.036 90 V CB -0.791 30.879 31.823 -0.255 0.000 0.654 90 V HN 0.553 nan 8.190 nan 0.000 0.451 91 H N -0.197 118.855 119.070 -0.031 0.000 2.428 91 H HA 0.028 4.581 4.556 -0.006 0.000 0.296 91 H C 2.266 177.585 175.328 -0.015 0.000 1.062 91 H CA 0.889 56.921 56.048 -0.026 0.000 1.350 91 H CB -0.058 29.684 29.762 -0.033 0.000 1.403 91 H HN 0.462 nan 8.280 nan 0.000 0.533 92 A N 0.893 123.769 122.820 0.094 0.000 2.019 92 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 92 A C 1.698 179.306 177.584 0.040 0.000 1.164 92 A CA 1.294 53.363 52.037 0.054 0.000 0.644 92 A CB 0.080 19.099 19.000 0.032 0.000 0.805 92 A HN 0.265 nan 8.150 nan 0.000 0.449 93 E N 0.245 120.467 120.200 0.037 0.000 2.444 93 E HA 0.066 4.413 4.350 -0.005 0.000 0.191 93 E C -0.628 175.993 176.600 0.036 0.000 1.041 93 E CA 0.198 56.615 56.400 0.027 0.000 0.883 93 E CB -0.072 29.638 29.700 0.016 0.000 1.024 93 E HN 0.564 nan 8.360 nan 0.000 0.470 94 D N -0.132 120.301 120.400 0.055 0.000 2.907 94 D HA -0.142 4.494 4.640 -0.005 0.000 0.226 94 D C 0.590 176.926 176.300 0.060 0.000 1.141 94 D CA 1.271 55.305 54.000 0.056 0.000 0.779 94 D CB -1.519 39.301 40.800 0.034 0.000 1.095 94 D HN 0.332 nan 8.370 nan 0.000 0.430 95 G N -0.623 108.221 108.800 0.073 0.000 2.613 95 G HA2 0.721 4.678 3.960 -0.005 0.000 0.303 95 G HA3 0.721 4.678 3.960 -0.005 0.000 0.303 95 G C -0.199 174.759 174.900 0.097 0.000 1.312 95 G CA -0.779 44.347 45.100 0.044 0.000 1.036 95 G HN 0.061 nan 8.290 nan 0.000 0.513 96 R N -1.158 119.352 120.500 0.016 0.000 2.628 96 R HA 0.615 4.952 4.340 -0.005 0.000 0.288 96 R C -1.185 175.083 176.300 -0.054 0.000 0.980 96 R CA -0.538 55.582 56.100 0.032 0.000 0.891 96 R CB 2.575 32.855 30.300 -0.033 0.000 1.188 96 R HN 0.458 nan 8.270 nan 0.000 0.450 97 I N 1.232 121.798 120.570 -0.007 0.000 2.569 97 I HA 0.698 4.864 4.170 -0.005 0.000 0.290 97 I C -1.281 174.906 176.117 0.116 0.000 1.088 97 I CA -0.595 60.691 61.300 -0.022 0.000 1.047 97 I CB 1.799 39.744 38.000 -0.093 0.000 1.237 97 I HN 0.808 nan 8.210 nan 0.000 0.421 98 A N 6.392 129.218 122.820 0.009 0.000 2.340 98 A HA 0.700 5.016 4.320 -0.005 0.000 0.331 98 A C -1.317 176.091 177.584 -0.295 0.000 1.140 98 A CA -0.556 51.455 52.037 -0.044 0.000 0.801 98 A CB 1.810 20.794 19.000 -0.026 0.000 1.234 98 A HN 0.587 nan 8.150 nan 0.000 0.469 99 V N 2.273 121.776 119.914 -0.685 0.000 2.394 99 V HA 0.387 4.503 4.120 -0.005 0.000 0.282 99 V C 0.027 175.798 176.094 -0.539 0.000 1.031 99 V CA -0.442 61.231 62.300 -1.045 0.000 0.881 99 V CB 1.310 31.894 31.823 -2.065 0.000 0.982 99 V HN 0.965 nan 8.190 nan 0.000 0.451 100 Q N 5.913 125.470 119.800 -0.405 0.000 2.294 100 Q HA 0.476 4.812 4.340 -0.005 0.000 0.257 100 Q C -1.382 174.480 176.000 -0.229 0.000 0.955 100 Q CA -0.427 55.220 55.803 -0.261 0.000 0.936 100 Q CB 1.100 29.676 28.738 -0.270 0.000 1.188 100 Q HN 0.794 nan 8.270 nan 0.000 0.420 101 L N 5.715 126.902 121.223 -0.060 0.000 2.309 101 L HA 0.611 4.948 4.340 -0.005 0.000 0.282 101 L C -0.591 176.503 176.870 0.374 0.000 1.036 101 L CA -0.853 54.045 54.840 0.097 0.000 0.806 101 L CB 0.736 42.879 42.059 0.140 0.000 1.220 101 L HN 0.695 nan 8.230 nan 0.000 0.429 102 W N 2.447 123.820 121.300 0.121 0.000 3.047 102 W HA 0.506 5.166 4.660 -0.000 0.000 0.341 102 W C -1.760 174.790 176.519 0.051 0.000 1.225 102 W CA -1.034 56.413 57.345 0.170 0.000 1.150 102 W CB 0.681 30.181 29.460 0.066 0.000 1.470 102 W HN 0.419 nan 8.180 nan 0.000 0.578 103 H N 1.408 120.537 119.070 0.098 0.000 2.840 103 H HA 0.246 4.796 4.556 -0.010 0.000 0.340 103 H C 0.838 176.025 175.328 -0.236 0.000 1.004 103 H CA 0.422 56.366 56.048 -0.173 0.000 1.288 103 H CB 2.175 31.907 29.762 -0.050 0.000 1.607 103 H HN 0.579 nan 8.280 nan 0.000 0.522 104 T N 1.271 115.608 114.554 -0.361 0.000 3.035 104 T HA 0.151 4.497 4.350 -0.005 0.000 0.268 104 T C 1.393 176.213 174.700 0.201 0.000 1.109 104 T CA 0.763 62.744 62.100 -0.198 0.000 1.119 104 T CB -0.011 68.588 68.868 -0.448 0.000 0.900 104 T HN 0.855 nan 8.240 nan 0.000 0.503 105 G N 3.220 112.232 108.800 0.353 0.000 2.611 105 G HA2 -0.453 3.503 3.960 -0.005 0.000 0.301 105 G HA3 -0.453 3.503 3.960 -0.005 0.000 0.301 105 G C 0.861 175.828 174.900 0.112 0.000 1.233 105 G CA 0.755 45.980 45.100 0.208 0.000 0.993 105 G HN 0.841 nan 8.290 nan 0.000 0.553 106 R N 0.243 120.781 120.500 0.064 0.000 2.328 106 R HA 0.148 4.485 4.340 -0.005 0.000 0.207 106 R C 1.087 177.396 176.300 0.015 0.000 1.056 106 R CA 1.060 57.172 56.100 0.020 0.000 1.016 106 R CB -0.087 30.208 30.300 -0.007 0.000 0.872 106 R HN 0.377 nan 8.270 nan 0.000 0.471 107 I N 1.918 122.520 120.570 0.053 0.000 2.191 107 I HA 0.188 4.355 4.170 -0.005 0.000 0.289 107 I C -0.130 175.967 176.117 -0.034 0.000 1.141 107 I CA 0.092 61.420 61.300 0.047 0.000 1.430 107 I CB -0.381 37.742 38.000 0.204 0.000 1.497 107 I HN 0.182 nan 8.210 nan 0.000 0.636 108 S N 3.891 119.554 115.700 -0.061 0.000 2.727 108 S HA 0.608 5.075 4.470 -0.005 0.000 0.278 108 S C -1.584 173.013 174.600 -0.005 0.000 1.186 108 S CA -0.483 57.669 58.200 -0.080 0.000 0.836 108 S CB 1.770 64.934 63.200 -0.060 0.000 1.186 108 S HN 0.654 nan 8.310 nan 0.000 0.499 109 H N -0.184 118.826 119.070 -0.100 0.000 2.865 109 H HA 0.475 5.030 4.556 -0.001 0.000 0.362 109 H C 1.006 176.303 175.328 -0.053 0.000 1.114 109 H CA 0.179 56.183 56.048 -0.073 0.000 1.208 109 H CB 1.897 31.612 29.762 -0.079 0.000 1.727 109 H HN 0.548 nan 8.280 nan 0.000 0.534 110 S N 1.809 117.256 115.700 -0.421 0.000 2.402 110 S HA -0.245 4.222 4.470 -0.005 0.000 0.233 110 S C 2.028 176.590 174.600 -0.063 0.000 1.030 110 S CA 1.456 59.524 58.200 -0.221 0.000 1.003 110 S CB -0.631 62.415 63.200 -0.257 0.000 0.813 110 S HN 0.650 nan 8.310 nan 0.000 0.477 111 S N 2.561 118.318 115.700 0.095 0.000 2.469 111 S HA -0.003 4.464 4.470 -0.005 0.000 0.238 111 S C 1.599 176.259 174.600 0.100 0.000 0.998 111 S CA 0.853 59.153 58.200 0.167 0.000 0.957 111 S CB -1.029 62.344 63.200 0.288 0.000 0.764 111 S HN 0.927 nan 8.310 nan 0.000 0.514 112 I N -2.782 117.841 120.570 0.088 0.000 4.009 112 I HA 0.393 4.560 4.170 -0.005 0.000 0.331 112 I C -0.004 176.121 176.117 0.012 0.000 1.462 112 I CA -0.702 60.625 61.300 0.046 0.000 1.117 112 I CB 0.093 38.121 38.000 0.046 0.000 1.091 112 I HN 0.029 nan 8.210 nan 0.000 0.410 113 Q N 2.464 122.262 119.800 -0.003 0.000 2.221 113 Q HA 0.490 4.827 4.340 -0.005 0.000 0.242 113 Q C -2.417 173.570 176.000 -0.022 0.000 0.940 113 Q CA -1.735 54.052 55.803 -0.028 0.000 0.896 113 Q CB 1.206 29.922 28.738 -0.038 0.000 1.226 113 Q HN 0.060 nan 8.270 nan 0.000 0.463 114 P HA 0.050 nan 4.420 nan 0.000 0.267 114 P C 0.415 177.703 177.300 -0.019 0.000 1.205 114 P CA 0.799 63.884 63.100 -0.025 0.000 0.765 114 P CB 0.359 32.037 31.700 -0.037 0.000 0.828 115 G N 3.008 111.802 108.800 -0.011 0.000 2.189 115 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.267 115 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.267 115 G C 0.900 175.792 174.900 -0.013 0.000 0.975 115 G CA 0.528 45.622 45.100 -0.011 0.000 0.644 115 G HN 1.071 nan 8.290 nan 0.000 0.537 116 G N -1.544 107.247 108.800 -0.014 0.000 2.160 116 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.251 116 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.251 116 G C 0.352 175.229 174.900 -0.039 0.000 1.008 116 G CA 1.271 46.359 45.100 -0.020 0.000 0.724 116 G HN 1.057 nan 8.290 nan 0.000 0.514 117 Q N -0.339 119.438 119.800 -0.038 0.000 2.249 117 Q HA 0.704 5.041 4.340 -0.005 0.000 0.226 117 Q C 0.791 176.754 176.000 -0.061 0.000 0.983 117 Q CA 0.075 55.851 55.803 -0.045 0.000 0.930 117 Q CB 0.822 29.541 28.738 -0.031 0.000 1.193 117 Q HN 0.875 nan 8.270 nan 0.000 0.508 118 A N 2.637 125.421 122.820 -0.061 0.000 2.498 118 A HA 0.333 4.649 4.320 -0.005 0.000 0.239 118 A C -1.880 175.677 177.584 -0.045 0.000 1.068 118 A CA -0.763 51.233 52.037 -0.069 0.000 0.766 118 A CB -0.657 18.307 19.000 -0.059 0.000 1.003 118 A HN 0.417 nan 8.150 nan 0.000 0.497 119 P HA 0.313 nan 4.420 nan 0.000 0.273 119 P C -0.120 177.187 177.300 0.010 0.000 1.250 119 P CA -0.066 63.030 63.100 -0.006 0.000 0.793 119 P CB 0.742 32.437 31.700 -0.010 0.000 1.011 120 V N -2.545 117.400 119.914 0.050 0.000 2.975 120 V HA 0.888 5.005 4.120 -0.005 0.000 0.318 120 V C -0.012 176.095 176.094 0.022 0.000 1.077 120 V CA -0.491 61.826 62.300 0.029 0.000 1.000 120 V CB 1.116 32.956 31.823 0.028 0.000 1.066 120 V HN 0.833 nan 8.190 nan 0.000 0.452 121 S N 0.398 116.099 115.700 0.003 0.000 2.703 121 S HA 0.711 5.177 4.470 -0.005 0.000 0.273 121 S C 0.840 175.381 174.600 -0.098 0.000 1.178 121 S CA 0.218 58.411 58.200 -0.011 0.000 0.838 121 S CB 0.975 64.147 63.200 -0.046 0.000 1.178 121 S HN 1.775 nan 8.310 nan 0.000 0.494 122 A N 0.913 123.505 122.820 -0.381 0.000 1.898 122 A HA 0.372 4.689 4.320 -0.005 0.000 0.216 122 A C 0.928 178.270 177.584 -0.402 0.000 1.181 122 A CA 1.474 52.975 52.037 -0.894 0.000 0.620 122 A CB -0.647 17.552 19.000 -1.336 0.000 0.819 122 A HN 0.710 nan 8.150 nan 0.000 0.442 123 S N -2.984 112.561 115.700 -0.260 0.000 2.667 123 S HA 0.619 5.086 4.470 -0.005 0.000 0.292 123 S C -0.265 174.273 174.600 -0.103 0.000 1.126 123 S CA -0.078 58.030 58.200 -0.154 0.000 0.881 123 S CB 1.847 64.962 63.200 -0.140 0.000 1.132 123 S HN 0.746 nan 8.310 nan 0.000 0.492 124 A N 1.907 124.683 122.820 -0.073 0.000 3.091 124 A HA 0.558 4.875 4.320 -0.005 0.000 0.264 124 A C -0.619 176.934 177.584 -0.052 0.000 1.673 124 A CA -0.114 51.890 52.037 -0.055 0.000 1.362 124 A CB -1.020 17.954 19.000 -0.043 0.000 1.137 124 A HN 0.587 nan 8.150 nan 0.000 0.617 125 L N 1.021 122.210 121.223 -0.057 0.000 2.376 125 L HA 0.316 4.652 4.340 -0.005 0.000 0.275 125 L C 0.100 176.944 176.870 -0.045 0.000 0.987 125 L CA -0.686 54.124 54.840 -0.050 0.000 0.828 125 L CB 1.748 43.772 42.059 -0.058 0.000 1.249 125 L HN 0.586 nan 8.230 nan 0.000 0.409 126 N N 1.312 119.990 118.700 -0.036 0.000 2.454 126 N HA 0.112 4.849 4.740 -0.005 0.000 0.254 126 N C 1.007 176.500 175.510 -0.029 0.000 1.228 126 N CA 0.482 53.514 53.050 -0.030 0.000 0.900 126 N CB 1.427 39.899 38.487 -0.025 0.000 1.089 126 N HN 0.771 nan 8.380 nan 0.000 0.449 127 A N 3.249 126.055 122.820 -0.025 0.000 2.168 127 A HA -0.054 4.263 4.320 -0.005 0.000 0.215 127 A C 0.416 177.991 177.584 -0.016 0.000 1.152 127 A CA 0.361 52.384 52.037 -0.023 0.000 0.716 127 A CB -0.319 18.669 19.000 -0.020 0.000 0.794 127 A HN 0.918 nan 8.150 nan 0.000 0.465 128 N N -0.499 118.194 118.700 -0.012 0.000 2.727 128 N HA -0.135 4.601 4.740 -0.005 0.000 0.249 128 N C 0.098 175.607 175.510 -0.002 0.000 1.048 128 N CA 1.494 54.539 53.050 -0.007 0.000 0.714 128 N CB -1.613 36.868 38.487 -0.010 0.000 0.959 128 N HN 0.637 nan 8.380 nan 0.000 0.544 129 T N -1.449 113.105 114.554 0.001 0.000 2.590 129 T HA 0.674 5.020 4.350 -0.005 0.000 0.282 129 T C -0.820 173.881 174.700 0.002 0.000 0.989 129 T CA -0.576 61.528 62.100 0.007 0.000 1.091 129 T CB 1.479 70.358 68.868 0.017 0.000 1.460 129 T HN 0.190 nan 8.240 nan 0.000 0.499 130 R N 0.019 120.520 120.500 0.001 0.000 2.867 130 R HA 0.727 5.064 4.340 -0.005 0.000 0.268 130 R C -0.972 175.293 176.300 -0.058 0.000 1.014 130 R CA -0.875 55.211 56.100 -0.023 0.000 0.946 130 R CB 1.797 32.086 30.300 -0.019 0.000 1.208 130 R HN 0.613 nan 8.270 nan 0.000 0.477 131 T N -0.786 113.686 114.554 -0.137 0.000 2.858 131 T HA 0.447 4.793 4.350 -0.005 0.000 0.285 131 T C -0.880 173.681 174.700 -0.232 0.000 1.052 131 T CA -0.510 61.394 62.100 -0.326 0.000 1.009 131 T CB 1.645 70.184 68.868 -0.547 0.000 1.241 131 T HN 0.437 nan 8.240 nan 0.000 0.542 132 S N 1.465 117.018 115.700 -0.246 0.000 2.437 132 S HA 0.697 5.164 4.470 -0.005 0.000 0.305 132 S C -0.564 174.020 174.600 -0.026 0.000 1.109 132 S CA -0.680 57.500 58.200 -0.033 0.000 1.099 132 S CB 0.525 63.804 63.200 0.132 0.000 1.004 132 S HN 0.501 nan 8.310 nan 0.000 0.475 133 L N 2.417 123.611 121.223 -0.049 0.000 2.343 133 L HA 0.703 5.040 4.340 -0.005 0.000 0.264 133 L C 0.086 176.951 176.870 -0.009 0.000 1.050 133 L CA -1.279 53.535 54.840 -0.042 0.000 0.956 133 L CB 0.990 42.977 42.059 -0.120 0.000 1.576 133 L HN 0.370 nan 8.230 nan 0.000 0.521 134 R N 0.200 120.694 120.500 -0.010 0.000 2.686 134 R HA 0.329 4.666 4.340 -0.005 0.000 0.283 134 R C -1.552 174.742 176.300 -0.010 0.000 0.978 134 R CA -0.829 55.271 56.100 0.001 0.000 0.897 134 R CB 2.218 32.526 30.300 0.015 0.000 1.192 134 R HN 0.661 nan 8.270 nan 0.000 0.457 135 D N 0.675 121.070 120.400 -0.008 0.000 2.447 135 D HA -0.067 4.570 4.640 -0.005 0.000 0.265 135 D C 1.049 177.346 176.300 -0.005 0.000 1.250 135 D CA -0.472 53.522 54.000 -0.010 0.000 1.046 135 D CB 0.464 41.259 40.800 -0.009 0.000 1.095 135 D HN 0.531 nan 8.370 nan 0.000 0.555 136 E N -0.253 119.944 120.200 -0.004 0.000 2.331 136 E HA -0.238 4.109 4.350 -0.005 0.000 0.199 136 E C 0.186 176.786 176.600 -0.001 0.000 1.008 136 E CA 0.901 57.300 56.400 -0.002 0.000 0.843 136 E CB -0.516 29.183 29.700 -0.002 0.000 0.761 136 E HN 0.401 nan 8.360 nan 0.000 0.507 137 N N 0.294 118.993 118.700 -0.001 0.000 2.236 137 N HA 0.103 4.839 4.740 -0.005 0.000 0.196 137 N C 0.887 176.397 175.510 -0.000 0.000 1.114 137 N CA 0.770 53.820 53.050 -0.001 0.000 0.859 137 N CB 1.242 39.729 38.487 -0.001 0.000 0.982 137 N HN 0.428 nan 8.380 nan 0.000 0.493 138 G N 0.966 109.766 108.800 0.001 0.000 2.157 138 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.248 138 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.248 138 G C -0.159 174.744 174.900 0.005 0.000 0.979 138 G CA -0.384 44.718 45.100 0.002 0.000 0.650 138 G HN 0.259 nan 8.290 nan 0.000 0.529 139 N N 0.966 119.669 118.700 0.006 0.000 2.518 139 N HA 0.562 5.298 4.740 -0.005 0.000 0.283 139 N C 0.597 176.118 175.510 0.019 0.000 1.119 139 N CA 0.511 53.568 53.050 0.012 0.000 0.983 139 N CB 1.444 39.936 38.487 0.009 0.000 1.139 139 N HN 0.662 nan 8.380 nan 0.000 0.465 140 A N 2.424 125.264 122.820 0.035 0.000 2.511 140 A HA 0.392 4.708 4.320 -0.005 0.000 0.242 140 A C 0.508 178.108 177.584 0.027 0.000 1.069 140 A CA -0.048 52.016 52.037 0.046 0.000 0.763 140 A CB -0.380 18.673 19.000 0.088 0.000 1.001 140 A HN 0.734 nan 8.150 nan 0.000 0.498 141 I N -0.539 120.036 120.570 0.008 0.000 2.865 141 I HA 0.685 4.851 4.170 -0.005 0.000 0.302 141 I C -0.559 175.539 176.117 -0.031 0.000 1.140 141 I CA -1.299 59.994 61.300 -0.012 0.000 1.021 141 I CB 1.956 39.939 38.000 -0.028 0.000 1.233 141 I HN 0.401 nan 8.210 nan 0.000 0.427 142 R N 2.700 123.180 120.500 -0.034 0.000 2.428 142 R HA 0.779 5.116 4.340 -0.005 0.000 0.294 142 R C -1.014 175.242 176.300 -0.073 0.000 1.000 142 R CA -0.882 55.189 56.100 -0.048 0.000 0.960 142 R CB 2.205 32.490 30.300 -0.024 0.000 1.076 142 R HN 0.631 nan 8.270 nan 0.000 0.475 143 V N 2.180 122.033 119.914 -0.102 0.000 2.971 143 V HA 0.213 4.330 4.120 -0.005 0.000 0.309 143 V C -1.146 174.908 176.094 -0.067 0.000 1.130 143 V CA -0.930 61.296 62.300 -0.123 0.000 0.964 143 V CB 2.634 34.286 31.823 -0.283 0.000 1.029 143 V HN 0.657 nan 8.190 nan 0.000 0.427 144 D N 3.244 123.635 120.400 -0.014 0.000 2.443 144 D HA 0.249 4.886 4.640 -0.005 0.000 0.239 144 D C 0.448 176.798 176.300 0.082 0.000 1.136 144 D CA 0.466 54.481 54.000 0.025 0.000 0.879 144 D CB 1.200 42.019 40.800 0.032 0.000 1.195 144 D HN 0.840 nan 8.370 nan 0.000 0.443 145 T N -0.497 114.082 114.554 0.043 0.000 2.926 145 T HA 0.223 4.570 4.350 -0.005 0.000 0.307 145 T C 0.459 175.177 174.700 0.029 0.000 1.059 145 T CA -0.667 61.459 62.100 0.043 0.000 1.122 145 T CB 0.486 69.353 68.868 -0.002 0.000 0.972 145 T HN 0.126 nan 8.240 nan 0.000 0.545 146 T N 2.972 117.515 114.554 -0.017 0.000 2.897 146 T HA 0.299 4.646 4.350 -0.005 0.000 0.294 146 T C 0.587 175.248 174.700 -0.064 0.000 1.004 146 T CA -0.477 61.565 62.100 -0.096 0.000 1.106 146 T CB 0.622 69.354 68.868 -0.227 0.000 0.949 146 T HN 0.751 nan 8.240 nan 0.000 0.520 147 T N 6.506 121.024 114.554 -0.060 0.000 2.867 147 T HA 0.206 4.553 4.350 -0.005 0.000 0.297 147 T C -1.827 172.843 174.700 -0.050 0.000 0.989 147 T CA -0.691 61.380 62.100 -0.047 0.000 1.159 147 T CB 0.288 69.131 68.868 -0.042 0.000 0.928 147 T HN 0.438 nan 8.240 nan 0.000 0.538 148 P HA 0.298 nan 4.420 nan 0.000 0.278 148 P C -0.616 176.663 177.300 -0.036 0.000 1.258 148 P CA -0.851 62.228 63.100 -0.036 0.000 0.811 148 P CB 1.078 32.760 31.700 -0.030 0.000 1.063 149 R N 0.919 121.402 120.500 -0.029 0.000 2.346 149 R HA 0.585 4.921 4.340 -0.005 0.000 0.311 149 R C -0.406 175.878 176.300 -0.027 0.000 0.983 149 R CA -0.697 55.387 56.100 -0.027 0.000 0.880 149 R CB 0.841 31.129 30.300 -0.020 0.000 1.100 149 R HN 0.555 nan 8.270 nan 0.000 0.453 150 A N 5.482 128.282 122.820 -0.033 0.000 2.454 150 A HA 0.201 4.518 4.320 -0.005 0.000 0.260 150 A C 0.110 177.686 177.584 -0.014 0.000 1.106 150 A CA -0.381 51.632 52.037 -0.040 0.000 0.780 150 A CB 0.142 19.113 19.000 -0.048 0.000 1.044 150 A HN 0.791 nan 8.150 nan 0.000 0.498 151 L N 2.724 123.951 121.223 0.007 0.000 2.490 151 L HA 0.055 4.391 4.340 -0.005 0.000 0.274 151 L C 0.719 177.602 176.870 0.022 0.000 1.201 151 L CA -0.042 54.814 54.840 0.028 0.000 0.869 151 L CB 0.308 42.416 42.059 0.081 0.000 1.123 151 L HN 0.663 nan 8.230 nan 0.000 0.484 152 E N 2.772 122.979 120.200 0.011 0.000 2.373 152 E HA 0.026 4.372 4.350 -0.005 0.000 0.263 152 E C 0.968 177.576 176.600 0.014 0.000 1.073 152 E CA -0.262 56.146 56.400 0.014 0.000 0.894 152 E CB 1.286 30.992 29.700 0.009 0.000 1.008 152 E HN 0.580 nan 8.360 nan 0.000 0.420 153 L N 1.938 123.182 121.223 0.036 0.000 2.043 153 L HA -0.241 4.096 4.340 -0.005 0.000 0.212 153 L C 1.662 178.546 176.870 0.023 0.000 1.075 153 L CA 1.762 56.633 54.840 0.052 0.000 0.752 153 L CB -0.177 41.940 42.059 0.097 0.000 0.891 153 L HN 0.585 nan 8.230 nan 0.000 0.432 154 D N -1.298 119.115 120.400 0.022 0.000 2.371 154 D HA -0.208 4.429 4.640 -0.005 0.000 0.221 154 D C 1.379 177.677 176.300 -0.004 0.000 0.986 154 D CA 0.665 54.674 54.000 0.015 0.000 0.899 154 D CB -0.126 40.684 40.800 0.017 0.000 0.902 154 D HN 0.539 nan 8.370 nan 0.000 0.530 155 E N -0.248 119.942 120.200 -0.017 0.000 2.385 155 E HA 0.010 4.357 4.350 -0.005 0.000 0.194 155 E C 1.737 178.301 176.600 -0.060 0.000 1.013 155 E CA -0.216 56.168 56.400 -0.027 0.000 0.866 155 E CB 0.185 29.874 29.700 -0.019 0.000 0.832 155 E HN 0.139 nan 8.360 nan 0.000 0.500 156 I N 1.311 121.815 120.570 -0.110 0.000 2.208 156 I HA -0.193 3.974 4.170 -0.005 0.000 0.245 156 I C -0.953 175.092 176.117 -0.119 0.000 1.097 156 I CA 1.230 62.406 61.300 -0.207 0.000 1.363 156 I CB -1.233 36.495 38.000 -0.452 0.000 1.051 156 I HN 0.042 nan 8.210 nan 0.000 0.413 157 P HA -0.123 nan 4.420 nan 0.000 0.218 157 P C 1.681 178.980 177.300 -0.001 0.000 1.148 157 P CA 1.664 64.758 63.100 -0.010 0.000 0.822 157 P CB -0.222 31.485 31.700 0.011 0.000 0.784 158 G N -0.446 108.348 108.800 -0.010 0.000 2.408 158 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 158 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 158 G C 1.397 176.302 174.900 0.008 0.000 1.150 158 G CA 0.323 45.423 45.100 -0.000 0.000 0.776 158 G HN 0.136 nan 8.290 nan 0.000 0.542 159 I N 1.041 121.608 120.570 -0.005 0.000 2.202 159 I HA -0.097 4.069 4.170 -0.005 0.000 0.242 159 I C 2.948 179.153 176.117 0.146 0.000 1.091 159 I CA 0.709 62.026 61.300 0.029 0.000 1.368 159 I CB -1.108 36.865 38.000 -0.046 0.000 1.058 159 I HN 0.026 nan 8.210 nan 0.000 0.410 160 V N 1.463 121.437 119.914 0.100 0.000 2.343 160 V HA -0.278 3.838 4.120 -0.005 0.000 0.247 160 V C 2.295 178.479 176.094 0.151 0.000 1.051 160 V CA 2.177 64.562 62.300 0.141 0.000 1.036 160 V CB -1.042 30.812 31.823 0.050 0.000 0.654 160 V HN 0.441 nan 8.190 nan 0.000 0.451 161 N N 0.274 119.026 118.700 0.086 0.000 2.244 161 N HA -0.173 4.564 4.740 -0.005 0.000 0.183 161 N C 1.449 176.999 175.510 0.067 0.000 1.016 161 N CA 1.429 54.520 53.050 0.069 0.000 0.866 161 N CB -0.173 38.337 38.487 0.039 0.000 0.980 161 N HN 0.432 nan 8.380 nan 0.000 0.430 162 D N -0.602 119.825 120.400 0.045 0.000 2.117 162 D HA -0.110 4.527 4.640 -0.005 0.000 0.198 162 D C 1.451 177.731 176.300 -0.034 0.000 0.982 162 D CA 0.816 54.800 54.000 -0.026 0.000 0.828 162 D CB -0.353 40.388 40.800 -0.099 0.000 0.967 162 D HN 0.299 nan 8.370 nan 0.000 0.464 163 F N 1.133 121.107 119.950 0.040 0.000 2.146 163 F HA -0.053 4.471 4.527 -0.004 0.000 0.298 163 F C 2.532 178.354 175.800 0.037 0.000 1.096 163 F CA 0.872 58.898 58.000 0.043 0.000 1.275 163 F CB -0.224 38.795 39.000 0.031 0.000 1.008 163 F HN -0.154 nan 8.300 nan 0.000 0.480 164 R N 0.272 120.903 120.500 0.218 0.000 2.083 164 R HA -0.255 4.081 4.340 -0.005 0.000 0.237 164 R C 2.255 178.610 176.300 0.091 0.000 1.137 164 R CA 1.983 58.164 56.100 0.135 0.000 0.951 164 R CB -0.448 29.911 30.300 0.098 0.000 0.851 164 R HN 0.225 nan 8.270 nan 0.000 0.434 165 Q N 0.268 120.109 119.800 0.068 0.000 2.124 165 Q HA -0.065 4.272 4.340 -0.005 0.000 0.202 165 Q C 1.795 177.818 176.000 0.040 0.000 0.977 165 Q CA 2.100 57.928 55.803 0.042 0.000 0.850 165 Q CB -0.281 28.477 28.738 0.034 0.000 0.901 165 Q HN 0.452 nan 8.270 nan 0.000 0.429 166 A N -0.707 122.142 122.820 0.048 0.000 1.933 166 A HA -0.112 4.205 4.320 -0.005 0.000 0.218 166 A C 2.243 179.850 177.584 0.038 0.000 1.175 166 A CA 1.571 53.632 52.037 0.041 0.000 0.628 166 A CB -0.701 18.312 19.000 0.022 0.000 0.814 166 A HN 0.274 nan 8.150 nan 0.000 0.444 167 V N -0.295 119.666 119.914 0.077 0.000 2.427 167 V HA -0.199 3.918 4.120 -0.005 0.000 0.248 167 V C 3.034 179.128 176.094 0.000 0.000 1.051 167 V CA 1.730 64.091 62.300 0.102 0.000 1.048 167 V CB -1.086 30.847 31.823 0.183 0.000 0.666 167 V HN 0.610 nan 8.190 nan 0.000 0.456 168 A N 0.650 123.455 122.820 -0.025 0.000 1.902 168 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 168 A C 2.043 179.550 177.584 -0.128 0.000 1.181 168 A CA 2.135 54.104 52.037 -0.113 0.000 0.623 168 A CB -0.655 18.312 19.000 -0.056 0.000 0.818 168 A HN 0.599 nan 8.150 nan 0.000 0.443 169 N N 0.536 119.206 118.700 -0.049 0.000 2.188 169 N HA -0.074 4.663 4.740 -0.005 0.000 0.184 169 N C 1.852 177.358 175.510 -0.007 0.000 1.018 169 N CA 1.536 54.575 53.050 -0.018 0.000 0.858 169 N CB -0.671 37.833 38.487 0.029 0.000 0.989 169 N HN 0.471 nan 8.380 nan 0.000 0.426 170 A N 1.433 124.252 122.820 -0.001 0.000 1.908 170 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 170 A C 2.272 179.888 177.584 0.052 0.000 1.181 170 A CA 1.487 53.591 52.037 0.111 0.000 0.627 170 A CB -0.556 18.470 19.000 0.043 0.000 0.818 170 A HN 0.266 nan 8.150 nan 0.000 0.445 171 R N -0.267 120.035 120.500 -0.329 0.000 2.083 171 R HA -0.205 4.132 4.340 -0.005 0.000 0.237 171 R C 2.226 178.329 176.300 -0.329 0.000 1.137 171 R CA 1.968 57.608 56.100 -0.766 0.000 0.951 171 R CB -0.322 29.162 30.300 -1.362 0.000 0.851 171 R HN 0.713 nan 8.270 nan 0.000 0.434 172 E N -0.326 119.743 120.200 -0.219 0.000 2.150 172 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 172 E C 1.493 178.059 176.600 -0.057 0.000 0.985 172 E CA 0.986 57.315 56.400 -0.118 0.000 0.814 172 E CB -0.073 29.578 29.700 -0.082 0.000 0.752 172 E HN 0.494 nan 8.360 nan 0.000 0.466 173 A N 0.061 122.870 122.820 -0.018 0.000 2.216 173 A HA 0.110 4.427 4.320 -0.005 0.000 0.214 173 A C 1.774 179.263 177.584 -0.159 0.000 1.160 173 A CA 1.128 53.151 52.037 -0.022 0.000 0.725 173 A CB -0.632 18.424 19.000 0.092 0.000 0.784 173 A HN 0.523 nan 8.150 nan 0.000 0.472 174 G N -2.516 106.231 108.800 -0.088 0.000 2.157 174 G HA2 -0.233 3.723 3.960 -0.005 0.000 0.239 174 G HA3 -0.233 3.723 3.960 -0.005 0.000 0.239 174 G C -0.002 174.897 174.900 -0.001 0.000 0.982 174 G CA -0.001 45.073 45.100 -0.043 0.000 0.650 174 G HN 0.302 nan 8.290 nan 0.000 0.527 175 F N 1.514 121.520 119.950 0.092 0.000 2.506 175 F HA 0.320 4.844 4.527 -0.005 0.000 0.351 175 F C 1.606 177.561 175.800 0.258 0.000 1.136 175 F CA 0.256 58.316 58.000 0.101 0.000 1.298 175 F CB 0.604 39.607 39.000 0.006 0.000 1.145 175 F HN -0.006 nan 8.300 nan 0.000 0.593 176 D N 1.765 122.390 120.400 0.375 0.000 2.213 176 D HA 0.088 4.725 4.640 -0.005 0.000 0.205 176 D C 0.394 176.747 176.300 0.087 0.000 0.961 176 D CA 1.231 55.371 54.000 0.234 0.000 0.853 176 D CB 0.428 41.318 40.800 0.150 0.000 0.967 176 D HN 0.231 nan 8.370 nan 0.000 0.496 177 L N -0.605 120.674 121.223 0.094 0.000 2.502 177 L HA 0.456 4.793 4.340 -0.005 0.000 0.253 177 L C -1.019 175.840 176.870 -0.019 0.000 1.070 177 L CA -0.966 53.831 54.840 -0.072 0.000 0.871 177 L CB 2.806 44.838 42.059 -0.045 0.000 1.487 177 L HN -0.385 nan 8.230 nan 0.000 0.408 178 V N 0.241 120.096 119.914 -0.099 0.000 2.789 178 V HA 0.424 4.540 4.120 -0.005 0.000 0.311 178 V C -0.927 175.067 176.094 -0.167 0.000 1.073 178 V CA -0.532 61.702 62.300 -0.110 0.000 0.921 178 V CB 2.101 33.923 31.823 -0.002 0.000 1.009 178 V HN 0.754 nan 8.190 nan 0.000 0.426 179 E N 3.806 123.918 120.200 -0.146 0.000 2.185 179 E HA 0.515 4.862 4.350 -0.005 0.000 0.261 179 E C -1.364 175.189 176.600 -0.078 0.000 0.879 179 E CA -0.647 55.674 56.400 -0.132 0.000 0.756 179 E CB 1.386 31.084 29.700 -0.004 0.000 1.152 179 E HN 0.633 nan 8.360 nan 0.000 0.416 180 L N 4.276 125.453 121.223 -0.077 0.000 2.360 180 L HA 0.144 4.480 4.340 -0.005 0.000 0.276 180 L C 0.413 177.319 176.870 0.060 0.000 1.121 180 L CA -0.458 54.386 54.840 0.006 0.000 0.845 180 L CB 0.291 42.290 42.059 -0.100 0.000 1.143 180 L HN 0.528 nan 8.230 nan 0.000 0.452 181 H N 2.956 122.073 119.070 0.078 0.000 3.109 181 H HA 0.077 4.630 4.556 -0.004 0.000 0.266 181 H C 0.303 175.696 175.328 0.108 0.000 1.334 181 H CA -0.035 56.062 56.048 0.081 0.000 1.456 181 H CB 0.815 30.695 29.762 0.196 0.000 1.587 181 H HN 0.530 nan 8.280 nan 0.000 0.500 182 S N 3.091 118.926 115.700 0.225 0.000 2.537 182 S HA 0.590 5.057 4.470 -0.005 0.000 0.246 182 S C -0.010 174.573 174.600 -0.027 0.000 1.036 182 S CA 0.053 58.307 58.200 0.091 0.000 1.041 182 S CB -0.551 62.636 63.200 -0.021 0.000 0.799 182 S HN 0.750 nan 8.310 nan 0.000 0.456 183 A N -0.007 122.866 122.820 0.089 0.000 2.486 183 A HA 0.724 5.041 4.320 -0.005 0.000 0.277 183 A C -0.029 177.596 177.584 0.069 0.000 1.282 183 A CA -0.570 51.315 52.037 -0.253 0.000 0.784 183 A CB 0.116 18.814 19.000 -0.504 0.000 1.350 183 A HN 0.680 nan 8.150 nan 0.000 0.454 184 H N -1.004 118.050 119.070 -0.027 0.000 2.731 184 H HA -0.216 4.337 4.556 -0.006 0.000 0.305 184 H C 1.257 176.567 175.328 -0.030 0.000 1.132 184 H CA 1.085 57.212 56.048 0.132 0.000 1.148 184 H CB -1.408 28.593 29.762 0.399 0.000 1.379 184 H HN 2.231 nan 8.280 nan 0.000 0.398 185 G N -1.748 107.268 108.800 0.359 0.000 2.143 185 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.248 185 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.248 185 G C 0.022 174.787 174.900 -0.225 0.000 0.991 185 G CA 0.614 45.694 45.100 -0.034 0.000 0.689 185 G HN 0.527 nan 8.290 nan 0.000 0.522 186 Y N -1.343 119.071 120.300 0.190 0.000 2.314 186 Y HA 0.569 5.115 4.550 -0.007 0.000 0.359 186 Y C 1.847 177.832 175.900 0.141 0.000 1.360 186 Y CA -0.500 57.661 58.100 0.103 0.000 1.697 186 Y CB -0.286 38.170 38.460 -0.006 0.000 1.630 186 Y HN 0.028 nan 8.280 nan 0.000 0.583 187 L N 0.381 121.797 121.223 0.322 0.000 1.991 187 L HA -0.278 4.059 4.340 -0.005 0.000 0.221 187 L C 1.928 178.982 176.870 0.305 0.000 1.079 187 L CA 1.858 56.854 54.840 0.260 0.000 0.778 187 L CB -1.014 41.130 42.059 0.142 0.000 0.893 187 L HN 0.692 nan 8.230 nan 0.000 0.437 188 L N -1.693 119.686 121.223 0.260 0.000 2.079 188 L HA -0.287 4.050 4.340 -0.005 0.000 0.210 188 L C 2.591 179.629 176.870 0.280 0.000 1.081 188 L CA 1.779 56.731 54.840 0.186 0.000 0.752 188 L CB -0.826 41.283 42.059 0.082 0.000 0.896 188 L HN 0.509 nan 8.230 nan 0.000 0.433 189 H N -0.302 118.856 119.070 0.147 0.000 2.428 189 H HA -0.141 4.412 4.556 -0.006 0.000 0.296 189 H C 2.298 177.699 175.328 0.122 0.000 1.062 189 H CA 0.898 57.012 56.048 0.109 0.000 1.350 189 H CB 0.388 30.186 29.762 0.060 0.000 1.403 189 H HN 0.410 nan 8.280 nan 0.000 0.533 190 Q N -0.420 119.490 119.800 0.183 0.000 2.170 190 Q HA -0.152 4.185 4.340 -0.005 0.000 0.203 190 Q C 1.674 177.700 176.000 0.043 0.000 0.976 190 Q CA 1.508 57.339 55.803 0.047 0.000 0.858 190 Q CB 0.054 28.827 28.738 0.059 0.000 0.907 190 Q HN 0.436 nan 8.270 nan 0.000 0.433 191 F N -0.162 119.815 119.950 0.045 0.000 2.234 191 F HA -0.063 4.458 4.527 -0.010 0.000 0.296 191 F C 1.835 177.682 175.800 0.079 0.000 1.089 191 F CA 0.726 58.762 58.000 0.060 0.000 1.343 191 F CB -0.048 38.996 39.000 0.074 0.000 1.040 191 F HN 0.004 nan 8.300 nan 0.000 0.498 192 L N -1.052 120.348 121.223 0.296 0.000 2.083 192 L HA -0.142 4.195 4.340 -0.005 0.000 0.209 192 L C 1.331 178.296 176.870 0.158 0.000 1.083 192 L CA 0.711 55.694 54.840 0.238 0.000 0.752 192 L CB -0.511 41.724 42.059 0.292 0.000 0.899 192 L HN -0.010 nan 8.230 nan 0.000 0.433 193 S N 0.023 115.772 115.700 0.082 0.000 2.523 193 S HA 0.169 4.636 4.470 -0.005 0.000 0.275 193 S C -1.334 173.258 174.600 -0.013 0.000 1.281 193 S CA -1.528 56.674 58.200 0.003 0.000 1.050 193 S CB 1.014 64.132 63.200 -0.135 0.000 0.937 193 S HN -0.018 nan 8.310 nan 0.000 0.492 194 P HA -0.047 nan 4.420 nan 0.000 0.225 194 P C 1.297 178.577 177.300 -0.034 0.000 1.156 194 P CA 0.780 63.871 63.100 -0.015 0.000 0.787 194 P CB -0.100 31.597 31.700 -0.004 0.000 0.802 195 S N 0.218 115.895 115.700 -0.038 0.000 2.414 195 S HA -0.058 4.409 4.470 -0.005 0.000 0.227 195 S C 2.004 176.566 174.600 -0.063 0.000 1.022 195 S CA 1.269 59.442 58.200 -0.044 0.000 0.958 195 S CB -1.243 61.934 63.200 -0.037 0.000 0.797 195 S HN 0.276 nan 8.310 nan 0.000 0.493 196 S N 0.535 116.184 115.700 -0.084 0.000 2.524 196 S HA 0.261 4.728 4.470 -0.005 0.000 0.215 196 S C 0.353 174.869 174.600 -0.140 0.000 0.986 196 S CA -0.448 57.689 58.200 -0.105 0.000 0.911 196 S CB -0.401 62.728 63.200 -0.117 0.000 0.805 196 S HN 0.441 nan 8.310 nan 0.000 0.501 197 N N 1.887 120.508 118.700 -0.130 0.000 2.479 197 N HA 0.308 5.045 4.740 -0.005 0.000 0.261 197 N C -0.642 174.803 175.510 -0.108 0.000 0.979 197 N CA -0.176 52.772 53.050 -0.170 0.000 0.930 197 N CB 1.450 39.844 38.487 -0.156 0.000 1.172 197 N HN 0.314 nan 8.380 nan 0.000 0.499 198 Q N 1.849 121.584 119.800 -0.109 0.000 2.157 198 Q HA 0.260 4.597 4.340 -0.005 0.000 0.229 198 Q C -0.230 175.736 176.000 -0.056 0.000 0.827 198 Q CA -0.314 55.449 55.803 -0.068 0.000 1.055 198 Q CB 0.941 29.643 28.738 -0.060 0.000 1.157 198 Q HN 0.364 nan 8.270 nan 0.000 0.482 199 R N 0.616 121.078 120.500 -0.064 0.000 2.694 199 R HA 0.058 4.394 4.340 -0.005 0.000 0.268 199 R C 1.048 177.350 176.300 0.003 0.000 1.061 199 R CA 0.788 56.873 56.100 -0.025 0.000 1.133 199 R CB 0.360 30.660 30.300 -0.000 0.000 1.020 199 R HN 0.108 nan 8.270 nan 0.000 0.475 200 T N -3.228 111.335 114.554 0.015 0.000 3.085 200 T HA 0.045 4.392 4.350 -0.005 0.000 0.264 200 T C 0.123 174.839 174.700 0.028 0.000 1.019 200 T CA -0.469 61.640 62.100 0.014 0.000 0.910 200 T CB -0.182 68.689 68.868 0.006 0.000 1.059 200 T HN 0.644 nan 8.240 nan 0.000 0.542 201 D N 1.345 121.780 120.400 0.059 0.000 2.496 201 D HA 0.069 4.706 4.640 -0.005 0.000 0.283 201 D C 1.487 177.815 176.300 0.047 0.000 1.214 201 D CA -0.689 53.355 54.000 0.073 0.000 1.089 201 D CB 0.257 41.139 40.800 0.136 0.000 1.141 201 D HN 0.105 nan 8.370 nan 0.000 0.580 202 Q N -0.890 118.910 119.800 0.000 0.000 2.466 202 Q HA -0.090 4.247 4.340 -0.005 0.000 0.210 202 Q C 0.051 175.864 176.000 -0.312 0.000 0.961 202 Q CA 0.783 56.488 55.803 -0.164 0.000 0.953 202 Q CB -0.466 28.122 28.738 -0.251 0.000 1.011 202 Q HN 0.606 nan 8.270 nan 0.000 0.516 203 Y N 0.087 120.447 120.300 0.100 0.000 2.555 203 Y HA 0.502 5.051 4.550 -0.001 0.000 0.259 203 Y C 0.989 176.981 175.900 0.153 0.000 1.179 203 Y CA 0.025 58.232 58.100 0.179 0.000 1.230 203 Y CB 1.237 39.884 38.460 0.311 0.000 1.146 203 Y HN 0.187 nan 8.280 nan 0.000 0.526 204 G N -1.780 107.107 108.800 0.145 0.000 2.672 204 G HA2 0.536 4.492 3.960 -0.005 0.000 0.292 204 G HA3 0.536 4.492 3.960 -0.005 0.000 0.292 204 G C 0.108 175.023 174.900 0.025 0.000 1.375 204 G CA -0.179 44.964 45.100 0.071 0.000 0.890 204 G HN 0.359 nan 8.290 nan 0.000 0.476 205 G N 0.082 108.886 108.800 0.007 0.000 3.138 205 G HA2 0.098 4.055 3.960 -0.005 0.000 0.247 205 G HA3 0.098 4.055 3.960 -0.005 0.000 0.247 205 G C 0.990 175.878 174.900 -0.019 0.000 1.642 205 G CA 0.683 45.778 45.100 -0.010 0.000 1.087 205 G HN 2.321 nan 8.290 nan 0.000 0.558 206 S N 0.415 116.094 115.700 -0.035 0.000 2.576 206 S HA 0.416 4.883 4.470 -0.005 0.000 0.272 206 S C 1.535 176.093 174.600 -0.071 0.000 1.352 206 S CA 0.682 58.843 58.200 -0.064 0.000 1.021 206 S CB 1.676 64.823 63.200 -0.087 0.000 0.887 206 S HN 1.997 nan 8.310 nan 0.000 0.542 207 V N 1.480 121.320 119.914 -0.124 0.000 2.490 207 V HA -0.132 3.985 4.120 -0.005 0.000 0.250 207 V C 2.285 178.283 176.094 -0.159 0.000 1.061 207 V CA 2.458 64.683 62.300 -0.125 0.000 1.064 207 V CB -1.166 30.543 31.823 -0.190 0.000 0.670 207 V HN 0.954 nan 8.190 nan 0.000 0.461 208 E N 0.693 120.716 120.200 -0.294 0.000 2.085 208 E HA -0.190 4.157 4.350 -0.005 0.000 0.194 208 E C 2.039 178.632 176.600 -0.012 0.000 0.994 208 E CA 1.815 58.111 56.400 -0.172 0.000 0.801 208 E CB -0.369 29.231 29.700 -0.167 0.000 0.743 208 E HN 0.609 nan 8.360 nan 0.000 0.453 209 N N 0.130 118.807 118.700 -0.040 0.000 2.171 209 N HA -0.056 4.680 4.740 -0.005 0.000 0.184 209 N C 1.532 177.086 175.510 0.074 0.000 1.021 209 N CA 0.830 53.864 53.050 -0.028 0.000 0.854 209 N CB -0.085 38.381 38.487 -0.035 0.000 0.994 209 N HN 0.081 nan 8.380 nan 0.000 0.426 210 R N 0.231 120.791 120.500 0.099 0.000 2.115 210 R HA 0.095 4.432 4.340 -0.005 0.000 0.230 210 R C 1.573 178.007 176.300 0.222 0.000 1.111 210 R CA 1.141 57.348 56.100 0.178 0.000 0.976 210 R CB -0.094 30.281 30.300 0.126 0.000 0.870 210 R HN 0.157 nan 8.270 nan 0.000 0.445 211 A N 0.491 123.427 122.820 0.193 0.000 2.238 211 A HA 0.018 4.335 4.320 -0.005 0.000 0.210 211 A C 1.884 179.561 177.584 0.155 0.000 1.179 211 A CA -0.020 52.137 52.037 0.200 0.000 0.827 211 A CB -0.188 18.989 19.000 0.296 0.000 0.856 211 A HN 0.154 nan 8.150 nan 0.000 0.488 212 R N -0.459 120.128 120.500 0.144 0.000 2.094 212 R HA -0.197 4.139 4.340 -0.005 0.000 0.239 212 R C 2.004 178.398 176.300 0.156 0.000 1.137 212 R CA 2.015 58.173 56.100 0.096 0.000 0.943 212 R CB -0.432 29.817 30.300 -0.085 0.000 0.850 212 R HN 0.455 nan 8.270 nan 0.000 0.433 213 L N 0.443 121.799 121.223 0.222 0.000 1.989 213 L HA -0.153 4.184 4.340 -0.005 0.000 0.211 213 L C 2.262 179.081 176.870 -0.087 0.000 1.071 213 L CA 1.760 56.609 54.840 0.015 0.000 0.749 213 L CB -0.844 40.984 42.059 -0.385 0.000 0.890 213 L HN 0.127 nan 8.230 nan 0.000 0.431 214 V N -0.479 119.390 119.914 -0.076 0.000 2.392 214 V HA -0.276 3.840 4.120 -0.005 0.000 0.249 214 V C 2.487 178.520 176.094 -0.102 0.000 1.059 214 V CA 2.158 64.384 62.300 -0.124 0.000 1.051 214 V CB -0.250 31.533 31.823 -0.066 0.000 0.658 214 V HN 0.527 nan 8.190 nan 0.000 0.455 215 L N -0.440 120.762 121.223 -0.036 0.000 2.141 215 L HA -0.131 4.205 4.340 -0.005 0.000 0.209 215 L C 2.572 179.424 176.870 -0.029 0.000 1.094 215 L CA 1.784 56.605 54.840 -0.031 0.000 0.763 215 L CB -0.595 41.463 42.059 -0.002 0.000 0.908 215 L HN 0.402 nan 8.230 nan 0.000 0.437 216 E N -0.341 119.852 120.200 -0.011 0.000 2.106 216 E HA -0.167 4.179 4.350 -0.005 0.000 0.192 216 E C 2.289 178.867 176.600 -0.036 0.000 0.984 216 E CA 1.072 57.472 56.400 0.001 0.000 0.806 216 E CB -0.016 29.711 29.700 0.045 0.000 0.750 216 E HN 0.269 nan 8.360 nan 0.000 0.458 217 V N 0.979 120.831 119.914 -0.103 0.000 2.307 217 V HA -0.227 3.890 4.120 -0.005 0.000 0.245 217 V C 2.364 178.383 176.094 -0.125 0.000 1.045 217 V CA 1.276 63.475 62.300 -0.168 0.000 1.024 217 V CB -0.338 31.211 31.823 -0.457 0.000 0.651 217 V HN 0.125 nan 8.190 nan 0.000 0.449 218 V N 0.266 120.105 119.914 -0.125 0.000 2.287 218 V HA -0.289 3.828 4.120 -0.005 0.000 0.248 218 V C 2.309 178.377 176.094 -0.042 0.000 1.053 218 V CA 2.309 64.556 62.300 -0.087 0.000 1.027 218 V CB -0.724 31.051 31.823 -0.079 0.000 0.646 218 V HN 0.571 nan 8.190 nan 0.000 0.447 219 D N 0.236 120.619 120.400 -0.029 0.000 2.117 219 D HA -0.118 4.518 4.640 -0.005 0.000 0.197 219 D C 2.244 178.549 176.300 0.009 0.000 0.987 219 D CA 1.644 55.639 54.000 -0.007 0.000 0.829 219 D CB -0.297 40.503 40.800 -0.001 0.000 0.961 219 D HN 0.449 nan 8.370 nan 0.000 0.460 220 A N 0.908 123.735 122.820 0.012 0.000 1.902 220 A HA -0.153 4.163 4.320 -0.005 0.000 0.217 220 A C 2.489 180.106 177.584 0.054 0.000 1.181 220 A CA 2.171 54.230 52.037 0.036 0.000 0.623 220 A CB -0.785 18.242 19.000 0.045 0.000 0.818 220 A HN 0.246 nan 8.150 nan 0.000 0.443 221 V N -3.397 116.547 119.914 0.050 0.000 2.719 221 V HA -0.164 3.953 4.120 -0.005 0.000 0.252 221 V C 2.228 178.376 176.094 0.089 0.000 1.065 221 V CA 1.586 63.937 62.300 0.085 0.000 1.086 221 V CB -1.573 30.296 31.823 0.077 0.000 0.700 221 V HN 0.521 nan 8.190 nan 0.000 0.467 222 C N 1.220 120.544 119.300 0.041 0.000 2.440 222 C HA -0.084 4.373 4.460 -0.005 0.000 0.278 222 C C 2.788 177.813 174.990 0.059 0.000 1.295 222 C CA 1.623 60.659 59.018 0.029 0.000 1.738 222 C CB -1.633 26.105 27.740 -0.004 0.000 1.987 222 C HN 0.794 nan 8.230 nan 0.000 0.492 223 N N 0.914 119.647 118.700 0.056 0.000 2.216 223 N HA -0.137 4.600 4.740 -0.005 0.000 0.183 223 N C 1.751 177.312 175.510 0.084 0.000 1.017 223 N CA 1.345 54.430 53.050 0.058 0.000 0.861 223 N CB -0.183 38.330 38.487 0.042 0.000 0.986 223 N HN 0.482 nan 8.380 nan 0.000 0.428 224 E N -0.202 120.059 120.200 0.103 0.000 2.047 224 E HA -0.119 4.227 4.350 -0.005 0.000 0.191 224 E C 1.202 177.906 176.600 0.174 0.000 0.987 224 E CA 1.236 57.702 56.400 0.110 0.000 0.799 224 E CB -0.244 29.519 29.700 0.105 0.000 0.752 224 E HN 0.421 nan 8.360 nan 0.000 0.449 225 W N -0.508 120.794 121.300 0.003 0.000 4.389 225 W HA 0.542 5.198 4.660 -0.006 0.000 0.235 225 W C -0.209 176.307 176.519 -0.005 0.000 3.208 225 W CA 0.502 57.847 57.345 0.001 0.000 1.549 225 W CB 0.055 29.515 29.460 -0.000 0.000 2.019 225 W HN -0.078 nan 8.180 nan 0.000 0.401 226 S N -0.932 114.845 115.700 0.128 0.000 2.542 226 S HA 0.493 4.960 4.470 -0.005 0.000 0.276 226 S C 0.317 174.822 174.600 -0.158 0.000 1.148 226 S CA 0.028 58.193 58.200 -0.058 0.000 0.886 226 S CB 1.050 64.171 63.200 -0.131 0.000 1.109 226 S HN 0.534 nan 8.310 nan 0.000 0.458 227 A N 2.462 125.222 122.820 -0.100 0.000 1.986 227 A HA -0.116 4.201 4.320 -0.005 0.000 0.220 227 A C 1.429 178.919 177.584 -0.157 0.000 1.171 227 A CA 2.277 54.250 52.037 -0.107 0.000 0.640 227 A CB -0.766 18.191 19.000 -0.071 0.000 0.811 227 A HN 0.942 nan 8.150 nan 0.000 0.451 228 D N -1.689 118.603 120.400 -0.181 0.000 2.338 228 D HA -0.037 4.599 4.640 -0.005 0.000 0.239 228 D C 1.209 177.336 176.300 -0.288 0.000 1.095 228 D CA 0.211 54.099 54.000 -0.186 0.000 0.888 228 D CB -0.181 40.533 40.800 -0.143 0.000 0.899 228 D HN 0.311 nan 8.370 nan 0.000 0.525 229 R N -0.094 120.146 120.500 -0.433 0.000 2.476 229 R HA 0.232 4.569 4.340 -0.005 0.000 0.276 229 R C -0.050 175.975 176.300 -0.459 0.000 0.941 229 R CA -0.288 55.414 56.100 -0.663 0.000 1.088 229 R CB 1.056 30.459 30.300 -1.495 0.000 1.216 229 R HN 0.172 nan 8.270 nan 0.000 0.533 230 I N 0.744 121.120 120.570 -0.323 0.000 2.354 230 I HA 0.417 4.584 4.170 -0.005 0.000 0.292 230 I C 0.707 176.584 176.117 -0.399 0.000 0.989 230 I CA -0.785 60.347 61.300 -0.279 0.000 1.188 230 I CB 1.109 39.003 38.000 -0.175 0.000 1.342 230 I HN -0.063 nan 8.210 nan 0.000 0.457 231 G N 6.015 114.452 108.800 -0.605 0.000 2.537 231 G HA2 0.814 4.770 3.960 -0.005 0.000 0.308 231 G HA3 0.814 4.770 3.960 -0.005 0.000 0.308 231 G C -1.407 173.139 174.900 -0.590 0.000 1.237 231 G CA -0.567 43.839 45.100 -1.157 0.000 0.968 231 G HN 0.542 nan 8.290 nan 0.000 0.481 232 I N -0.287 120.031 120.570 -0.420 0.000 2.656 232 I HA 0.604 4.771 4.170 -0.005 0.000 0.292 232 I C -0.886 175.190 176.117 -0.068 0.000 1.144 232 I CA -1.095 60.093 61.300 -0.187 0.000 1.038 232 I CB 2.200 40.097 38.000 -0.171 0.000 1.244 232 I HN 0.506 nan 8.210 nan 0.000 0.420 233 R N 6.797 127.245 120.500 -0.087 0.000 2.387 233 R HA 0.756 5.092 4.340 -0.005 0.000 0.314 233 R C -1.494 174.691 176.300 -0.192 0.000 0.958 233 R CA -0.534 55.469 56.100 -0.163 0.000 0.846 233 R CB 1.665 31.744 30.300 -0.370 0.000 1.147 233 R HN 0.513 nan 8.270 nan 0.000 0.447 234 V N 0.583 120.376 119.914 -0.202 0.000 3.001 234 V HA 0.693 4.810 4.120 -0.005 0.000 0.314 234 V C -0.492 175.444 176.094 -0.263 0.000 1.099 234 V CA -0.732 61.432 62.300 -0.227 0.000 0.989 234 V CB 2.158 33.898 31.823 -0.138 0.000 1.040 234 V HN 0.835 nan 8.190 nan 0.000 0.434 235 S N 0.550 116.009 115.700 -0.403 0.000 2.235 235 S HA 0.463 4.930 4.470 -0.005 0.000 0.152 235 S C -1.720 172.724 174.600 -0.260 0.000 1.649 235 S CA -0.590 57.355 58.200 -0.425 0.000 1.277 235 S CB 1.006 63.571 63.200 -1.058 0.000 1.299 235 S HN 0.778 nan 8.310 nan 0.000 0.388 236 P HA 0.123 nan 4.420 nan 0.000 0.230 236 P C -0.089 177.321 177.300 0.183 0.000 1.158 236 P CA 0.395 63.563 63.100 0.112 0.000 0.769 236 P CB 0.084 31.859 31.700 0.125 0.000 0.807 237 I N -0.068 120.662 120.570 0.266 0.000 2.389 237 I HA 0.556 4.723 4.170 -0.005 0.000 0.288 237 I C 1.033 177.391 176.117 0.402 0.000 0.999 237 I CA -0.101 61.323 61.300 0.207 0.000 1.129 237 I CB 0.593 38.593 38.000 0.001 0.000 1.288 237 I HN 0.153 nan 8.210 nan 0.000 0.444 238 G N 5.247 114.211 108.800 0.273 0.000 2.466 238 G HA2 -0.082 3.874 3.960 -0.005 0.000 0.316 238 G HA3 -0.082 3.874 3.960 -0.005 0.000 0.316 238 G C -0.788 174.231 174.900 0.199 0.000 1.270 238 G CA -0.893 44.310 45.100 0.171 0.000 0.982 238 G HN 0.536 nan 8.290 nan 0.000 0.506 239 T N 0.774 115.269 114.554 -0.098 0.000 2.812 239 T HA 0.693 5.040 4.350 -0.005 0.000 0.282 239 T C -1.145 173.401 174.700 -0.255 0.000 0.990 239 T CA -0.072 62.018 62.100 -0.016 0.000 0.960 239 T CB 0.978 69.820 68.868 -0.042 0.000 0.948 239 T HN 0.595 nan 8.240 nan 0.000 0.438 240 F N 1.626 121.639 119.950 0.104 0.000 2.556 240 F HA 0.422 4.946 4.527 -0.006 0.000 0.314 240 F C 0.730 176.551 175.800 0.036 0.000 1.106 240 F CA -1.161 56.901 58.000 0.102 0.000 0.911 240 F CB 1.565 40.699 39.000 0.223 0.000 1.190 240 F HN 0.335 nan 8.300 nan 0.000 0.448 241 Q N 3.174 123.072 119.800 0.163 0.000 2.416 241 Q HA -0.309 4.028 4.340 -0.005 0.000 0.319 241 Q C 0.160 176.177 176.000 0.029 0.000 1.318 241 Q CA 0.956 56.800 55.803 0.068 0.000 0.915 241 Q CB -1.184 27.553 28.738 -0.000 0.000 1.184 241 Q HN 0.954 nan 8.270 nan 0.000 0.444 242 N N -2.971 115.746 118.700 0.029 0.000 2.857 242 N HA -0.208 4.529 4.740 -0.005 0.000 0.242 242 N C 0.227 175.732 175.510 -0.008 0.000 0.983 242 N CA 1.281 54.334 53.050 0.004 0.000 0.934 242 N CB -1.581 36.902 38.487 -0.007 0.000 1.115 242 N HN 0.492 nan 8.380 nan 0.000 0.593 243 V N -0.711 119.201 119.914 -0.003 0.000 2.364 243 V HA 0.598 4.715 4.120 -0.005 0.000 0.272 243 V C 0.136 176.225 176.094 -0.008 0.000 1.036 243 V CA -0.793 61.462 62.300 -0.074 0.000 0.880 243 V CB 1.770 33.453 31.823 -0.234 0.000 0.991 243 V HN 0.125 nan 8.190 nan 0.000 0.460 244 D N 4.406 124.799 120.400 -0.010 0.000 2.233 244 D HA 0.274 4.911 4.640 -0.005 0.000 0.240 244 D C -0.110 176.223 176.300 0.054 0.000 1.074 244 D CA -0.359 53.669 54.000 0.046 0.000 0.838 244 D CB 1.045 41.859 40.800 0.022 0.000 1.124 244 D HN 0.648 nan 8.370 nan 0.000 0.475 245 N N 3.175 121.958 118.700 0.139 0.000 2.438 245 N HA 0.206 4.943 4.740 -0.005 0.000 0.267 245 N C 0.853 176.410 175.510 0.079 0.000 1.222 245 N CA 0.002 53.140 53.050 0.146 0.000 0.930 245 N CB 1.147 39.763 38.487 0.214 0.000 1.083 245 N HN 0.634 nan 8.380 nan 0.000 0.476 246 G N 3.386 112.218 108.800 0.054 0.000 3.047 246 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.374 246 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.374 246 G C -0.960 173.952 174.900 0.019 0.000 1.277 246 G CA -0.525 44.592 45.100 0.028 0.000 1.153 246 G HN 0.438 nan 8.290 nan 0.000 0.711 247 P HA -0.016 nan 4.420 nan 0.000 0.242 247 P C 0.176 177.474 177.300 -0.003 0.000 1.197 247 P CA 0.884 63.983 63.100 -0.000 0.000 0.765 247 P CB 0.131 31.829 31.700 -0.003 0.000 0.936 248 N N -0.169 118.533 118.700 0.004 0.000 2.553 248 N HA 0.032 4.768 4.740 -0.005 0.000 0.298 248 N C 1.164 176.683 175.510 0.015 0.000 1.596 248 N CA -0.278 52.775 53.050 0.005 0.000 0.910 248 N CB 0.223 38.714 38.487 0.006 0.000 1.336 248 N HN 0.176 nan 8.380 nan 0.000 0.497 249 E N 0.905 121.110 120.200 0.008 0.000 2.070 249 E HA -0.347 4.000 4.350 -0.005 0.000 0.197 249 E C 1.483 178.083 176.600 0.000 0.000 1.004 249 E CA 1.238 57.649 56.400 0.018 0.000 0.805 249 E CB -0.036 29.670 29.700 0.009 0.000 0.744 249 E HN 0.541 nan 8.360 nan 0.000 0.451 250 E N 1.209 121.369 120.200 -0.066 0.000 2.051 250 E HA -0.204 4.142 4.350 -0.005 0.000 0.192 250 E C 2.153 178.815 176.600 0.103 0.000 0.991 250 E CA 1.196 57.558 56.400 -0.063 0.000 0.799 250 E CB -0.190 29.415 29.700 -0.158 0.000 0.748 250 E HN 0.351 nan 8.360 nan 0.000 0.449 251 A N 1.171 124.035 122.820 0.072 0.000 1.902 251 A HA -0.200 4.116 4.320 -0.005 0.000 0.217 251 A C 1.830 179.492 177.584 0.131 0.000 1.181 251 A CA 1.843 53.938 52.037 0.096 0.000 0.623 251 A CB -0.556 18.478 19.000 0.057 0.000 0.818 251 A HN 0.293 nan 8.150 nan 0.000 0.443 252 D N 0.129 120.596 120.400 0.112 0.000 2.144 252 D HA -0.029 4.608 4.640 -0.005 0.000 0.199 252 D C 2.193 178.614 176.300 0.203 0.000 0.984 252 D CA 1.411 55.501 54.000 0.150 0.000 0.834 252 D CB -0.415 40.450 40.800 0.108 0.000 0.955 252 D HN 0.427 nan 8.370 nan 0.000 0.465 253 A N 0.740 123.664 122.820 0.173 0.000 1.877 253 A HA -0.119 4.198 4.320 -0.005 0.000 0.216 253 A C 2.356 180.033 177.584 0.154 0.000 1.186 253 A CA 0.922 53.068 52.037 0.180 0.000 0.620 253 A CB -0.810 18.342 19.000 0.254 0.000 0.822 253 A HN 0.212 nan 8.150 nan 0.000 0.443 254 L N -1.899 119.428 121.223 0.173 0.000 2.131 254 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 254 L C 2.606 179.527 176.870 0.086 0.000 1.092 254 L CA 1.727 56.628 54.840 0.102 0.000 0.759 254 L CB -0.698 41.429 42.059 0.112 0.000 0.903 254 L HN 0.635 nan 8.230 nan 0.000 0.435 255 Y N 0.592 120.920 120.300 0.048 0.000 2.145 255 Y HA -0.258 4.288 4.550 -0.006 0.000 0.286 255 Y C 2.415 178.336 175.900 0.035 0.000 1.145 255 Y CA 1.430 59.552 58.100 0.038 0.000 1.148 255 Y CB -0.234 38.248 38.460 0.037 0.000 0.981 255 Y HN -0.014 nan 8.280 nan 0.000 0.507 256 L N -0.115 121.057 121.223 -0.084 0.000 2.012 256 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 256 L C 2.346 179.117 176.870 -0.165 0.000 1.073 256 L CA 1.990 56.739 54.840 -0.152 0.000 0.748 256 L CB -0.501 41.572 42.059 0.025 0.000 0.891 256 L HN 0.385 nan 8.230 nan 0.000 0.431 257 I N -0.317 120.196 120.570 -0.094 0.000 2.226 257 I HA -0.320 3.846 4.170 -0.005 0.000 0.245 257 I C 2.389 178.486 176.117 -0.033 0.000 1.100 257 I CA 1.294 62.549 61.300 -0.075 0.000 1.374 257 I CB -0.296 37.660 38.000 -0.073 0.000 1.057 257 I HN 0.319 nan 8.210 nan 0.000 0.413 258 E N 0.450 120.602 120.200 -0.080 0.000 2.077 258 E HA -0.210 4.136 4.350 -0.005 0.000 0.193 258 E C 2.132 178.679 176.600 -0.089 0.000 0.989 258 E CA 0.910 57.274 56.400 -0.059 0.000 0.800 258 E CB 0.031 29.688 29.700 -0.071 0.000 0.746 258 E HN 0.390 nan 8.360 nan 0.000 0.452 259 E N 0.668 120.734 120.200 -0.224 0.000 2.072 259 E HA -0.147 4.199 4.350 -0.005 0.000 0.191 259 E C 2.282 178.836 176.600 -0.077 0.000 0.985 259 E CA 0.682 56.962 56.400 -0.201 0.000 0.801 259 E CB -0.195 29.293 29.700 -0.353 0.000 0.750 259 E HN 0.304 nan 8.360 nan 0.000 0.452 260 L N 0.504 121.700 121.223 -0.045 0.000 2.083 260 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 260 L C 2.542 179.507 176.870 0.158 0.000 1.083 260 L CA 1.121 55.986 54.840 0.042 0.000 0.752 260 L CB -0.567 41.505 42.059 0.022 0.000 0.899 260 L HN 0.056 nan 8.230 nan 0.000 0.433 261 A N 0.209 123.152 122.820 0.205 0.000 1.940 261 A HA -0.234 4.082 4.320 -0.005 0.000 0.219 261 A C 2.284 179.909 177.584 0.069 0.000 1.176 261 A CA 1.695 53.841 52.037 0.182 0.000 0.631 261 A CB -0.388 18.719 19.000 0.178 0.000 0.814 261 A HN 0.358 nan 8.150 nan 0.000 0.446 262 K N -0.974 119.448 120.400 0.037 0.000 2.209 262 K HA -0.125 4.192 4.320 -0.005 0.000 0.204 262 K C 1.788 178.379 176.600 -0.015 0.000 1.048 262 K CA 1.348 57.635 56.287 -0.001 0.000 0.940 262 K CB -0.097 32.396 32.500 -0.013 0.000 0.729 262 K HN 0.233 nan 8.250 nan 0.000 0.451 263 R N -0.305 120.193 120.500 -0.003 0.000 2.297 263 R HA 0.062 4.399 4.340 -0.005 0.000 0.197 263 R C 0.753 177.035 176.300 -0.031 0.000 0.943 263 R CA 0.559 56.650 56.100 -0.015 0.000 1.038 263 R CB 0.037 30.332 30.300 -0.008 0.000 0.957 263 R HN 0.321 nan 8.270 nan 0.000 0.484 264 G N 2.007 110.780 108.800 -0.044 0.000 2.323 264 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.292 264 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.292 264 G C 0.329 175.183 174.900 -0.076 0.000 1.040 264 G CA 0.617 45.662 45.100 -0.092 0.000 0.942 264 G HN 0.488 nan 8.290 nan 0.000 0.506 265 I N -3.219 117.342 120.570 -0.015 0.000 3.004 265 I HA 0.628 4.795 4.170 -0.005 0.000 0.287 265 I C 1.627 177.762 176.117 0.029 0.000 1.144 265 I CA -0.312 60.989 61.300 0.001 0.000 1.353 265 I CB 0.470 38.489 38.000 0.033 0.000 1.417 265 I HN 0.146 nan 8.210 nan 0.000 0.602 266 A N 3.376 126.182 122.820 -0.023 0.000 1.883 266 A HA -0.038 4.278 4.320 -0.005 0.000 0.217 266 A C 0.702 178.445 177.584 0.265 0.000 1.186 266 A CA 2.034 54.096 52.037 0.041 0.000 0.624 266 A CB -0.694 18.291 19.000 -0.026 0.000 0.822 266 A HN 0.969 nan 8.150 nan 0.000 0.444 267 Y N -4.708 115.719 120.300 0.211 0.000 2.656 267 Y HA 0.645 5.192 4.550 -0.005 0.000 0.334 267 Y C -1.477 174.436 175.900 0.021 0.000 1.179 267 Y CA -2.382 55.872 58.100 0.256 0.000 1.050 267 Y CB 0.658 39.181 38.460 0.105 0.000 1.308 267 Y HN 0.155 nan 8.280 nan 0.000 0.456 268 L N 3.001 124.270 121.223 0.078 0.000 2.319 268 L HA 0.504 4.841 4.340 -0.005 0.000 0.281 268 L C -1.406 175.499 176.870 0.057 0.000 1.005 268 L CA -0.335 54.322 54.840 -0.305 0.000 0.828 268 L CB 1.063 42.492 42.059 -1.050 0.000 1.227 268 L HN 0.927 nan 8.230 nan 0.000 0.415 269 H N 6.279 125.380 119.070 0.051 0.000 2.541 269 H HA 0.489 5.042 4.556 -0.005 0.000 0.316 269 H C -0.974 174.313 175.328 -0.069 0.000 1.043 269 H CA -1.035 55.013 56.048 -0.002 0.000 1.232 269 H CB 0.935 30.753 29.762 0.094 0.000 1.406 269 H HN 0.517 nan 8.280 nan 0.000 0.469 270 M N 4.087 123.796 119.600 0.183 0.000 2.061 270 M HA 0.094 4.570 4.480 -0.005 0.000 0.346 270 M C -0.002 176.324 176.300 0.043 0.000 1.112 270 M CA -0.328 55.023 55.300 0.084 0.000 1.021 270 M CB 1.242 33.926 32.600 0.139 0.000 1.530 270 M HN 0.428 nan 8.290 nan 0.000 0.437 271 S N 2.781 118.462 115.700 -0.031 0.000 2.399 271 S HA 0.181 4.648 4.470 -0.005 0.000 0.301 271 S C 0.998 175.693 174.600 0.158 0.000 1.093 271 S CA -0.364 57.864 58.200 0.047 0.000 1.077 271 S CB 0.295 63.545 63.200 0.083 0.000 0.980 271 S HN 0.684 nan 8.310 nan 0.000 0.494 272 E N 2.470 122.714 120.200 0.073 0.000 2.150 272 E HA -0.009 4.338 4.350 -0.005 0.000 0.193 272 E C 0.621 177.375 176.600 0.257 0.000 0.985 272 E CA 0.907 57.271 56.400 -0.059 0.000 0.814 272 E CB 0.208 29.631 29.700 -0.462 0.000 0.752 272 E HN 0.812 nan 8.360 nan 0.000 0.466 273 T N -0.890 113.852 114.554 0.313 0.000 2.885 273 T HA 0.142 4.489 4.350 -0.005 0.000 0.322 273 T C -0.908 173.964 174.700 0.286 0.000 1.387 273 T CA -1.202 61.053 62.100 0.258 0.000 1.041 273 T CB 1.967 70.887 68.868 0.086 0.000 1.287 273 T HN -0.011 nan 8.240 nan 0.000 0.491 274 D N 1.593 121.995 120.400 0.004 0.000 2.414 274 D HA 0.164 4.801 4.640 -0.005 0.000 0.259 274 D C 1.565 177.885 176.300 0.034 0.000 1.269 274 D CA -0.867 53.169 54.000 0.060 0.000 1.028 274 D CB 0.632 41.353 40.800 -0.131 0.000 1.093 274 D HN 0.546 nan 8.370 nan 0.000 0.545 275 L N -0.452 120.803 121.223 0.053 0.000 2.187 275 L HA -0.094 4.243 4.340 -0.005 0.000 0.213 275 L C 1.732 178.631 176.870 0.048 0.000 1.100 275 L CA 1.141 56.027 54.840 0.078 0.000 0.765 275 L CB -0.734 41.396 42.059 0.119 0.000 0.904 275 L HN 0.426 nan 8.230 nan 0.000 0.437 276 A N -0.073 122.750 122.820 0.006 0.000 2.336 276 A HA 0.515 4.832 4.320 -0.005 0.000 0.278 276 A C 0.939 178.507 177.584 -0.026 0.000 1.371 276 A CA 0.146 52.178 52.037 -0.009 0.000 0.842 276 A CB -0.524 18.457 19.000 -0.031 0.000 1.363 276 A HN 0.203 nan 8.150 nan 0.000 0.517 277 G N -2.184 106.598 108.800 -0.030 0.000 2.590 277 G HA2 0.539 4.496 3.960 -0.005 0.000 0.276 277 G HA3 0.539 4.496 3.960 -0.005 0.000 0.276 277 G C 0.320 175.188 174.900 -0.053 0.000 1.337 277 G CA 0.261 45.344 45.100 -0.028 0.000 1.030 277 G HN 1.980 nan 8.290 nan 0.000 0.534 278 G N -1.466 107.317 108.800 -0.029 0.000 2.378 278 G HA2 0.378 4.335 3.960 -0.005 0.000 0.302 278 G HA3 0.378 4.335 3.960 -0.005 0.000 0.302 278 G C -0.883 174.030 174.900 0.022 0.000 1.669 278 G CA -0.956 44.131 45.100 -0.021 0.000 0.920 278 G HN 0.604 nan 8.290 nan 0.000 0.697 279 K N 2.547 122.968 120.400 0.036 0.000 2.412 279 K HA 0.318 4.635 4.320 -0.005 0.000 0.281 279 K C -1.738 174.930 176.600 0.114 0.000 1.027 279 K CA -0.815 55.503 56.287 0.052 0.000 0.989 279 K CB 0.845 33.363 32.500 0.030 0.000 0.935 279 K HN 0.387 nan 8.250 nan 0.000 0.475 280 P HA 0.003 nan 4.420 nan 0.000 0.274 280 P C -0.904 176.559 177.300 0.271 0.000 1.231 280 P CA -0.260 62.927 63.100 0.146 0.000 0.790 280 P CB 0.433 32.170 31.700 0.062 0.000 0.951 281 Y N 0.557 120.902 120.300 0.074 0.000 2.511 281 Y HA 0.065 4.611 4.550 -0.006 0.000 0.332 281 Y C 1.662 177.633 175.900 0.119 0.000 1.177 281 Y CA -0.465 57.719 58.100 0.140 0.000 1.422 281 Y CB -0.029 38.578 38.460 0.246 0.000 1.271 281 Y HN 0.329 nan 8.280 nan 0.000 0.550 282 S N 1.500 117.348 115.700 0.247 0.000 2.601 282 S HA 0.198 4.664 4.470 -0.005 0.000 0.271 282 S C 0.880 175.596 174.600 0.193 0.000 1.305 282 S CA -0.755 57.545 58.200 0.168 0.000 1.022 282 S CB 1.187 64.454 63.200 0.113 0.000 0.940 282 S HN 0.742 nan 8.310 nan 0.000 0.525 283 E N 1.299 121.575 120.200 0.126 0.000 2.204 283 E HA -0.129 4.218 4.350 -0.005 0.000 0.195 283 E C 2.188 178.841 176.600 0.089 0.000 0.990 283 E CA 1.071 57.532 56.400 0.100 0.000 0.821 283 E CB -0.336 29.402 29.700 0.063 0.000 0.750 283 E HN 0.844 nan 8.360 nan 0.000 0.477 284 A N 0.753 123.631 122.820 0.097 0.000 1.902 284 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 284 A C 1.918 179.568 177.584 0.111 0.000 1.181 284 A CA 1.032 53.120 52.037 0.085 0.000 0.623 284 A CB -0.627 18.422 19.000 0.083 0.000 0.818 284 A HN 0.367 nan 8.150 nan 0.000 0.443 285 F N 0.745 120.690 119.950 -0.009 0.000 2.186 285 F HA -0.084 4.440 4.527 -0.006 0.000 0.299 285 F C 2.331 178.125 175.800 -0.011 0.000 1.090 285 F CA 1.492 59.466 58.000 -0.044 0.000 1.307 285 F CB -0.272 38.652 39.000 -0.128 0.000 1.019 285 F HN 0.110 nan 8.300 nan 0.000 0.489 286 R N -0.228 120.263 120.500 -0.014 0.000 2.096 286 R HA -0.156 4.181 4.340 -0.005 0.000 0.235 286 R C 2.228 178.462 176.300 -0.110 0.000 1.127 286 R CA 1.411 57.473 56.100 -0.063 0.000 0.968 286 R CB -0.451 29.903 30.300 0.090 0.000 0.861 286 R HN 0.381 nan 8.270 nan 0.000 0.440 287 Q N 0.771 120.535 119.800 -0.060 0.000 2.079 287 Q HA -0.114 4.222 4.340 -0.005 0.000 0.200 287 Q C 1.906 177.851 176.000 -0.092 0.000 0.974 287 Q CA 1.322 57.093 55.803 -0.053 0.000 0.840 287 Q CB -0.033 28.695 28.738 -0.016 0.000 0.898 287 Q HN 0.358 nan 8.270 nan 0.000 0.430 288 K N 0.077 120.403 120.400 -0.123 0.000 2.097 288 K HA -0.081 4.235 4.320 -0.005 0.000 0.206 288 K C 2.196 178.677 176.600 -0.199 0.000 1.049 288 K CA 1.134 57.342 56.287 -0.131 0.000 0.933 288 K CB -0.024 32.421 32.500 -0.091 0.000 0.717 288 K HN -0.002 nan 8.250 nan 0.000 0.442 289 V N 1.319 121.028 119.914 -0.343 0.000 2.307 289 V HA -0.188 3.928 4.120 -0.005 0.000 0.245 289 V C 2.404 178.410 176.094 -0.148 0.000 1.045 289 V CA 1.343 63.459 62.300 -0.307 0.000 1.024 289 V CB -0.430 31.136 31.823 -0.428 0.000 0.651 289 V HN 0.267 nan 8.190 nan 0.000 0.449 290 R N 1.026 121.452 120.500 -0.124 0.000 2.113 290 R HA -0.221 4.116 4.340 -0.005 0.000 0.244 290 R C 2.268 178.513 176.300 -0.091 0.000 1.142 290 R CA 2.353 58.411 56.100 -0.070 0.000 0.953 290 R CB -0.659 29.606 30.300 -0.057 0.000 0.860 290 R HN 0.865 nan 8.270 nan 0.000 0.438 291 E N -0.633 119.508 120.200 -0.098 0.000 2.478 291 E HA -0.111 4.236 4.350 -0.005 0.000 0.198 291 E C 1.416 177.921 176.600 -0.159 0.000 1.046 291 E CA 0.650 56.984 56.400 -0.109 0.000 0.870 291 E CB -0.056 29.608 29.700 -0.061 0.000 0.818 291 E HN 0.255 nan 8.360 nan 0.000 0.527 292 R N -0.635 119.780 120.500 -0.141 0.000 2.308 292 R HA 0.214 4.551 4.340 -0.005 0.000 0.202 292 R C -0.477 175.745 176.300 -0.129 0.000 0.898 292 R CA -0.115 55.913 56.100 -0.119 0.000 1.046 292 R CB 0.443 30.712 30.300 -0.051 0.000 1.026 292 R HN 0.071 nan 8.270 nan 0.000 0.512 293 F N 0.038 119.776 119.950 -0.355 0.000 2.507 293 F HA 0.274 4.798 4.527 -0.005 0.000 0.325 293 F C 0.220 175.777 175.800 -0.404 0.000 1.116 293 F CA -1.192 56.633 58.000 -0.292 0.000 0.930 293 F CB 1.321 40.234 39.000 -0.145 0.000 1.146 293 F HN -0.044 nan 8.300 nan 0.000 0.447 294 H N 2.859 121.523 119.070 -0.677 0.000 2.520 294 H HA 0.378 4.931 4.556 -0.006 0.000 0.284 294 H C 0.885 175.898 175.328 -0.525 0.000 1.037 294 H CA 0.181 55.955 56.048 -0.458 0.000 1.168 294 H CB 0.294 29.869 29.762 -0.313 0.000 1.497 294 H HN 0.638 nan 8.280 nan 0.000 0.547 295 G N -0.244 108.033 108.800 -0.871 0.000 2.938 295 G HA2 0.410 4.367 3.960 -0.005 0.000 0.258 295 G HA3 0.410 4.367 3.960 -0.005 0.000 0.258 295 G C -0.649 174.311 174.900 0.100 0.000 1.356 295 G CA -0.622 44.269 45.100 -0.349 0.000 1.052 295 G HN 0.065 nan 8.290 nan 0.000 0.550 296 V N 0.377 120.438 119.914 0.245 0.000 2.715 296 V HA 0.232 4.349 4.120 -0.005 0.000 0.299 296 V C 0.091 176.350 176.094 0.275 0.000 1.054 296 V CA 0.345 62.767 62.300 0.204 0.000 1.077 296 V CB 0.973 32.885 31.823 0.149 0.000 0.972 296 V HN 0.358 nan 8.190 nan 0.000 0.484 297 I N 5.738 126.364 120.570 0.093 0.000 2.389 297 I HA 0.462 4.628 4.170 -0.005 0.000 0.288 297 I C -0.480 175.545 176.117 -0.155 0.000 0.999 297 I CA -0.305 60.998 61.300 0.006 0.000 1.129 297 I CB 1.643 39.652 38.000 0.014 0.000 1.288 297 I HN 0.420 nan 8.210 nan 0.000 0.444 298 I N 5.312 125.744 120.570 -0.230 0.000 2.354 298 I HA 0.459 4.626 4.170 -0.005 0.000 0.292 298 I C 0.649 176.578 176.117 -0.314 0.000 0.989 298 I CA -0.417 60.622 61.300 -0.435 0.000 1.188 298 I CB 1.745 39.292 38.000 -0.754 0.000 1.342 298 I HN 0.572 nan 8.210 nan 0.000 0.457 299 G N 4.223 112.758 108.800 -0.443 0.000 2.389 299 G HA2 0.796 4.752 3.960 -0.005 0.000 0.328 299 G HA3 0.796 4.752 3.960 -0.005 0.000 0.328 299 G C -1.050 173.444 174.900 -0.677 0.000 1.133 299 G CA -0.412 44.432 45.100 -0.427 0.000 0.891 299 G HN 0.807 nan 8.290 nan 0.000 0.485 300 A N -0.218 122.423 122.820 -0.298 0.000 2.594 300 A HA 0.961 5.278 4.320 -0.005 0.000 0.295 300 A C -0.079 177.592 177.584 0.146 0.000 1.071 300 A CA -0.052 51.889 52.037 -0.159 0.000 0.685 300 A CB 1.569 20.610 19.000 0.068 0.000 1.285 300 A HN 2.533 nan 8.150 nan 0.000 0.405 301 G N -0.030 108.901 108.800 0.219 0.000 2.673 301 G HA2 0.562 4.518 3.960 -0.005 0.000 0.566 301 G HA3 0.562 4.518 3.960 -0.005 0.000 0.566 301 G C 0.613 175.648 174.900 0.225 0.000 1.170 301 G CA 0.839 46.069 45.100 0.217 0.000 1.242 301 G HN 2.645 nan 8.290 nan 0.000 0.568 302 A N 0.125 123.064 122.820 0.197 0.000 2.783 302 A HA -0.171 4.146 4.320 -0.005 0.000 0.292 302 A C 0.608 178.290 177.584 0.163 0.000 1.495 302 A CA 1.673 53.806 52.037 0.159 0.000 0.787 302 A CB -2.101 16.950 19.000 0.085 0.000 1.017 302 A HN 2.014 nan 8.150 nan 0.000 0.516 303 Y N 0.380 120.716 120.300 0.060 0.000 2.326 303 Y HA 0.461 5.008 4.550 -0.005 0.000 0.333 303 Y C 1.518 177.571 175.900 0.254 0.000 1.240 303 Y CA 1.047 59.183 58.100 0.060 0.000 1.365 303 Y CB 0.838 39.209 38.460 -0.148 0.000 1.289 303 Y HN 0.666 nan 8.280 nan 0.000 0.548 304 T N -1.748 113.002 114.554 0.327 0.000 2.924 304 T HA 0.636 4.983 4.350 -0.005 0.000 0.291 304 T C 0.823 175.719 174.700 0.327 0.000 1.045 304 T CA -0.439 61.825 62.100 0.274 0.000 1.015 304 T CB 1.655 70.588 68.868 0.108 0.000 1.103 304 T HN 0.675 nan 8.240 nan 0.000 0.496 305 A N 0.769 123.726 122.820 0.228 0.000 1.940 305 A HA -0.065 4.251 4.320 -0.005 0.000 0.219 305 A C 2.045 179.706 177.584 0.128 0.000 1.176 305 A CA 1.770 53.927 52.037 0.199 0.000 0.631 305 A CB -1.030 18.021 19.000 0.085 0.000 0.814 305 A HN 0.893 nan 8.150 nan 0.000 0.446 306 E N -0.139 120.116 120.200 0.090 0.000 2.077 306 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 306 E C 1.992 178.619 176.600 0.045 0.000 0.989 306 E CA 1.534 57.966 56.400 0.054 0.000 0.800 306 E CB -0.235 29.486 29.700 0.035 0.000 0.746 306 E HN 0.705 nan 8.360 nan 0.000 0.452 307 K N 0.227 120.653 120.400 0.044 0.000 2.097 307 K HA -0.083 4.234 4.320 -0.005 0.000 0.206 307 K C 2.035 178.680 176.600 0.074 0.000 1.049 307 K CA 1.185 57.465 56.287 -0.011 0.000 0.933 307 K CB -0.119 32.283 32.500 -0.163 0.000 0.717 307 K HN 0.142 nan 8.250 nan 0.000 0.442 308 A N 1.600 124.532 122.820 0.188 0.000 1.877 308 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 308 A C 1.932 179.536 177.584 0.034 0.000 1.186 308 A CA 1.530 53.660 52.037 0.156 0.000 0.620 308 A CB -0.464 18.593 19.000 0.095 0.000 0.822 308 A HN 0.339 nan 8.150 nan 0.000 0.443 309 E N -0.045 120.166 120.200 0.018 0.000 2.085 309 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 309 E C 1.718 178.316 176.600 -0.002 0.000 0.994 309 E CA 1.608 58.000 56.400 -0.012 0.000 0.801 309 E CB -0.472 29.227 29.700 -0.001 0.000 0.743 309 E HN 0.754 nan 8.360 nan 0.000 0.453 310 D N 0.538 120.945 120.400 0.011 0.000 2.092 310 D HA -0.133 4.503 4.640 -0.005 0.000 0.193 310 D C 2.138 178.443 176.300 0.008 0.000 0.994 310 D CA 1.073 55.077 54.000 0.007 0.000 0.828 310 D CB -0.123 40.678 40.800 0.003 0.000 0.963 310 D HN 0.072 nan 8.370 nan 0.000 0.450 311 L N 0.009 121.244 121.223 0.020 0.000 2.156 311 L HA -0.045 4.292 4.340 -0.005 0.000 0.208 311 L C 2.550 179.420 176.870 0.001 0.000 1.095 311 L CA 0.515 55.370 54.840 0.026 0.000 0.770 311 L CB -0.318 41.783 42.059 0.071 0.000 0.914 311 L HN 0.193 nan 8.230 nan 0.000 0.439 312 I N -0.089 120.469 120.570 -0.019 0.000 2.315 312 I HA -0.158 4.009 4.170 -0.005 0.000 0.248 312 I C 2.581 178.677 176.117 -0.035 0.000 1.117 312 I CA 1.277 62.547 61.300 -0.050 0.000 1.404 312 I CB -0.677 37.270 38.000 -0.087 0.000 1.071 312 I HN 0.247 nan 8.210 nan 0.000 0.419 313 G N 0.801 109.588 108.800 -0.022 0.000 2.422 313 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.218 313 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.218 313 G C 1.637 176.532 174.900 -0.009 0.000 1.140 313 G CA 0.368 45.460 45.100 -0.014 0.000 0.775 313 G HN 0.330 nan 8.290 nan 0.000 0.545 314 K N 0.034 120.431 120.400 -0.005 0.000 2.487 314 K HA 0.219 4.536 4.320 -0.005 0.000 0.192 314 K C 1.538 178.135 176.600 -0.005 0.000 1.027 314 K CA 0.340 56.626 56.287 -0.001 0.000 1.054 314 K CB 0.180 32.683 32.500 0.006 0.000 0.824 314 K HN 0.291 nan 8.250 nan 0.000 0.510 315 G N 1.534 110.326 108.800 -0.012 0.000 2.198 315 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.260 315 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.260 315 G C 0.556 175.446 174.900 -0.016 0.000 1.025 315 G CA 0.164 45.253 45.100 -0.017 0.000 0.769 315 G HN 0.277 nan 8.290 nan 0.000 0.507 316 L N -0.661 120.556 121.223 -0.011 0.000 2.298 316 L HA 0.421 4.758 4.340 -0.005 0.000 0.209 316 L C 1.667 178.530 176.870 -0.012 0.000 1.084 316 L CA 1.128 55.965 54.840 -0.004 0.000 0.816 316 L CB -0.087 41.983 42.059 0.017 0.000 0.967 316 L HN 0.621 nan 8.230 nan 0.000 0.460 317 I N -5.671 114.881 120.570 -0.029 0.000 3.074 317 I HA 0.371 4.538 4.170 -0.005 0.000 0.310 317 I C -0.523 175.531 176.117 -0.105 0.000 1.153 317 I CA -0.769 60.491 61.300 -0.067 0.000 0.993 317 I CB 2.202 40.149 38.000 -0.089 0.000 1.237 317 I HN -0.198 nan 8.210 nan 0.000 0.443 318 D N 1.863 122.172 120.400 -0.153 0.000 2.422 318 D HA 0.377 5.014 4.640 -0.005 0.000 0.218 318 D C 0.489 176.602 176.300 -0.311 0.000 1.047 318 D CA 0.566 54.461 54.000 -0.176 0.000 0.885 318 D CB 1.548 42.276 40.800 -0.120 0.000 1.035 318 D HN 0.679 nan 8.370 nan 0.000 0.502 319 A N 0.351 122.893 122.820 -0.464 0.000 2.593 319 A HA 0.602 4.919 4.320 -0.005 0.000 0.290 319 A C -1.639 175.480 177.584 -0.776 0.000 1.126 319 A CA -0.602 50.974 52.037 -0.768 0.000 0.695 319 A CB 2.241 20.388 19.000 -1.423 0.000 1.290 319 A HN -0.064 nan 8.150 nan 0.000 0.414 320 V N -0.008 119.384 119.914 -0.870 0.000 2.709 320 V HA 0.791 4.908 4.120 -0.005 0.000 0.308 320 V C -0.251 175.330 176.094 -0.856 0.000 1.062 320 V CA 0.065 61.800 62.300 -0.942 0.000 0.901 320 V CB 1.532 32.762 31.823 -0.989 0.000 1.003 320 V HN 1.967 nan 8.190 nan 0.000 0.425 321 A N 6.470 128.848 122.820 -0.738 0.000 2.271 321 A HA 0.838 5.155 4.320 -0.005 0.000 0.317 321 A C -1.063 176.306 177.584 -0.358 0.000 1.245 321 A CA -0.327 51.501 52.037 -0.349 0.000 0.857 321 A CB 0.323 19.235 19.000 -0.146 0.000 1.175 321 A HN 0.731 nan 8.150 nan 0.000 0.512 322 F N 1.960 121.973 119.950 0.106 0.000 2.420 322 F HA 0.543 5.067 4.527 -0.005 0.000 0.342 322 F C 1.287 177.191 175.800 0.173 0.000 1.113 322 F CA 0.427 58.506 58.000 0.131 0.000 1.059 322 F CB 2.148 41.221 39.000 0.122 0.000 1.128 322 F HN 0.669 nan 8.300 nan 0.000 0.475 323 G N 2.520 111.485 108.800 0.274 0.000 2.680 323 G HA2 0.016 3.973 3.960 -0.005 0.000 0.224 323 G HA3 0.016 3.973 3.960 -0.005 0.000 0.224 323 G C 1.470 176.417 174.900 0.078 0.000 1.454 323 G CA -0.176 45.016 45.100 0.154 0.000 0.900 323 G HN 0.531 nan 8.290 nan 0.000 0.570 324 R N 0.604 121.114 120.500 0.016 0.000 2.105 324 R HA -0.060 4.276 4.340 -0.005 0.000 0.239 324 R C 2.054 178.317 176.300 -0.062 0.000 1.135 324 R CA 1.549 57.599 56.100 -0.083 0.000 0.967 324 R CB -0.187 30.130 30.300 0.028 0.000 0.861 324 R HN 0.259 nan 8.270 nan 0.000 0.442 325 D N -0.563 119.831 120.400 -0.010 0.000 2.178 325 D HA -0.157 4.479 4.640 -0.005 0.000 0.202 325 D C 1.436 177.605 176.300 -0.218 0.000 0.974 325 D CA 1.170 55.088 54.000 -0.136 0.000 0.841 325 D CB -0.082 40.582 40.800 -0.226 0.000 0.953 325 D HN 0.227 nan 8.370 nan 0.000 0.478 326 Y N 0.805 121.050 120.300 -0.092 0.000 2.337 326 Y HA 0.050 4.597 4.550 -0.005 0.000 0.293 326 Y C 2.276 178.063 175.900 -0.189 0.000 1.123 326 Y CA 0.195 58.227 58.100 -0.114 0.000 1.201 326 Y CB -0.142 38.295 38.460 -0.038 0.000 1.011 326 Y HN -0.065 nan 8.280 nan 0.000 0.545 327 I N -0.933 119.597 120.570 -0.067 0.000 2.179 327 I HA -0.331 3.836 4.170 -0.005 0.000 0.242 327 I C 2.287 178.094 176.117 -0.517 0.000 1.088 327 I CA 1.564 62.766 61.300 -0.163 0.000 1.357 327 I CB -0.406 37.397 38.000 -0.328 0.000 1.051 327 I HN 0.165 nan 8.210 nan 0.000 0.409 328 A N -0.394 122.001 122.820 -0.709 0.000 2.218 328 A HA 0.093 4.410 4.320 -0.005 0.000 0.209 328 A C 0.584 177.826 177.584 -0.570 0.000 1.168 328 A CA 0.340 51.603 52.037 -1.289 0.000 0.804 328 A CB -0.096 18.485 19.000 -0.699 0.000 0.834 328 A HN 0.382 nan 8.150 nan 0.000 0.482 329 N N 0.273 118.773 118.700 -0.333 0.000 2.648 329 N HA 0.178 4.915 4.740 -0.005 0.000 0.261 329 N C -2.569 172.842 175.510 -0.164 0.000 1.138 329 N CA -1.038 51.886 53.050 -0.209 0.000 0.804 329 N CB 1.909 40.239 38.487 -0.262 0.000 1.237 329 N HN 0.054 nan 8.380 nan 0.000 0.532 330 P HA -0.133 nan 4.420 nan 0.000 0.216 330 P C 0.227 177.547 177.300 0.035 0.000 1.150 330 P CA 1.480 64.588 63.100 0.014 0.000 0.837 330 P CB 0.212 31.913 31.700 0.003 0.000 0.786 331 D N -0.426 119.956 120.400 -0.031 0.000 2.894 331 D HA 0.028 4.664 4.640 -0.005 0.000 0.248 331 D C 1.431 177.666 176.300 -0.108 0.000 1.291 331 D CA -0.645 53.337 54.000 -0.030 0.000 0.840 331 D CB -0.550 40.236 40.800 -0.024 0.000 1.044 331 D HN -0.028 nan 8.370 nan 0.000 0.484 332 L N 0.347 121.416 121.223 -0.257 0.000 2.081 332 L HA -0.213 4.123 4.340 -0.005 0.000 0.212 332 L C 1.953 178.706 176.870 -0.195 0.000 1.080 332 L CA 1.472 56.072 54.840 -0.400 0.000 0.754 332 L CB -0.329 41.159 42.059 -0.951 0.000 0.893 332 L HN 0.057 nan 8.230 nan 0.000 0.433 333 V N -0.144 119.746 119.914 -0.040 0.000 2.255 333 V HA -0.344 3.773 4.120 -0.005 0.000 0.247 333 V C 2.775 178.889 176.094 0.033 0.000 1.051 333 V CA 1.840 64.216 62.300 0.127 0.000 1.018 333 V CB -1.387 30.552 31.823 0.194 0.000 0.641 333 V HN 0.628 nan 8.190 nan 0.000 0.445 334 A N -0.193 122.607 122.820 -0.033 0.000 1.908 334 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 334 A C 2.355 179.873 177.584 -0.109 0.000 1.181 334 A CA 2.026 54.009 52.037 -0.090 0.000 0.627 334 A CB -0.514 18.449 19.000 -0.062 0.000 0.818 334 A HN 0.535 nan 8.150 nan 0.000 0.445 335 R N -0.617 119.826 120.500 -0.094 0.000 2.075 335 R HA 0.009 4.346 4.340 -0.005 0.000 0.232 335 R C 2.024 178.275 176.300 -0.082 0.000 1.126 335 R CA 1.409 57.451 56.100 -0.095 0.000 0.963 335 R CB -0.445 29.786 30.300 -0.114 0.000 0.858 335 R HN 0.503 nan 8.270 nan 0.000 0.435 336 L N 0.269 121.462 121.223 -0.050 0.000 2.156 336 L HA -0.149 4.187 4.340 -0.005 0.000 0.208 336 L C 2.686 179.600 176.870 0.074 0.000 1.095 336 L CA 1.146 56.021 54.840 0.057 0.000 0.770 336 L CB -0.342 41.812 42.059 0.159 0.000 0.914 336 L HN 0.278 nan 8.230 nan 0.000 0.439 337 Q N 0.565 120.235 119.800 -0.216 0.000 2.123 337 Q HA -0.168 4.169 4.340 -0.005 0.000 0.199 337 Q C 1.850 177.659 176.000 -0.318 0.000 0.966 337 Q CA 1.339 56.719 55.803 -0.705 0.000 0.845 337 Q CB 0.253 28.376 28.738 -1.025 0.000 0.907 337 Q HN 0.360 nan 8.270 nan 0.000 0.439 338 K N -0.278 120.005 120.400 -0.194 0.000 2.393 338 K HA 0.041 4.358 4.320 -0.005 0.000 0.193 338 K C -0.282 176.273 176.600 -0.074 0.000 1.026 338 K CA 0.069 56.283 56.287 -0.121 0.000 1.064 338 K CB 0.656 33.096 32.500 -0.100 0.000 0.833 338 K HN -0.023 nan 8.250 nan 0.000 0.521 339 K N -0.394 119.971 120.400 -0.058 0.000 3.117 339 K HA -0.175 4.142 4.320 -0.005 0.000 0.269 339 K C -0.400 176.179 176.600 -0.036 0.000 1.098 339 K CA 0.807 57.076 56.287 -0.030 0.000 0.785 339 K CB -2.481 30.009 32.500 -0.017 0.000 1.242 339 K HN 0.344 nan 8.250 nan 0.000 0.491 340 A N 0.510 123.302 122.820 -0.048 0.000 2.271 340 A HA 0.435 4.752 4.320 -0.005 0.000 0.288 340 A C 0.502 178.060 177.584 -0.043 0.000 1.094 340 A CA -0.413 51.597 52.037 -0.043 0.000 0.828 340 A CB 0.516 19.486 19.000 -0.049 0.000 1.091 340 A HN 0.274 nan 8.150 nan 0.000 0.493 341 E N -0.268 119.912 120.200 -0.033 0.000 2.392 341 E HA 0.366 4.713 4.350 -0.005 0.000 0.259 341 E C -0.762 175.815 176.600 -0.039 0.000 1.108 341 E CA -0.046 56.337 56.400 -0.030 0.000 0.916 341 E CB 0.556 30.247 29.700 -0.016 0.000 0.989 341 E HN 0.485 nan 8.360 nan 0.000 0.432 342 L N 1.800 122.999 121.223 -0.041 0.000 2.352 342 L HA 0.326 4.663 4.340 -0.005 0.000 0.269 342 L C 0.328 177.191 176.870 -0.011 0.000 1.034 342 L CA -1.130 53.679 54.840 -0.052 0.000 0.806 342 L CB 0.849 42.858 42.059 -0.084 0.000 1.244 342 L HN 0.399 nan 8.230 nan 0.000 0.447 343 N N 1.968 120.672 118.700 0.006 0.000 2.508 343 N HA 0.205 4.942 4.740 -0.005 0.000 0.264 343 N C -2.290 173.276 175.510 0.093 0.000 1.216 343 N CA -0.847 52.252 53.050 0.082 0.000 0.943 343 N CB 0.335 38.934 38.487 0.188 0.000 1.113 343 N HN 0.374 nan 8.380 nan 0.000 0.447 344 P HA 0.101 nan 4.420 nan 0.000 0.275 344 P C -0.683 176.750 177.300 0.223 0.000 1.228 344 P CA -0.157 63.018 63.100 0.125 0.000 0.786 344 P CB 0.939 32.697 31.700 0.096 0.000 0.927 345 Q N 1.415 121.326 119.800 0.186 0.000 2.299 345 Q HA 0.315 4.652 4.340 -0.005 0.000 0.246 345 Q C 0.137 176.275 176.000 0.230 0.000 0.935 345 Q CA -0.137 55.830 55.803 0.273 0.000 0.887 345 Q CB 1.043 29.941 28.738 0.267 0.000 1.223 345 Q HN 0.319 nan 8.270 nan 0.000 0.439 346 R N 2.581 123.260 120.500 0.299 0.000 2.564 346 R HA 0.195 4.532 4.340 -0.005 0.000 0.282 346 R C -2.071 174.081 176.300 -0.246 0.000 1.573 346 R CA -1.582 54.559 56.100 0.068 0.000 1.588 346 R CB 0.785 31.148 30.300 0.106 0.000 1.154 346 R HN 0.460 nan 8.270 nan 0.000 0.606 347 P HA -0.269 nan 4.420 nan 0.000 0.217 347 P C 1.090 177.942 177.300 -0.747 0.000 1.148 347 P CA 1.159 63.370 63.100 -1.481 0.000 0.828 347 P CB 0.270 31.506 31.700 -0.774 0.000 0.783 348 E N 0.128 120.139 120.200 -0.315 0.000 2.267 348 E HA -0.137 4.210 4.350 -0.005 0.000 0.197 348 E C 0.894 177.471 176.600 -0.038 0.000 0.998 348 E CA 1.683 58.011 56.400 -0.119 0.000 0.830 348 E CB -0.853 28.810 29.700 -0.062 0.000 0.751 348 E HN 0.339 nan 8.360 nan 0.000 0.491 349 S N -0.713 114.972 115.700 -0.025 0.000 2.602 349 S HA 0.206 4.673 4.470 -0.005 0.000 0.240 349 S C 1.019 175.757 174.600 0.230 0.000 0.992 349 S CA -0.703 57.553 58.200 0.093 0.000 0.971 349 S CB -0.284 62.970 63.200 0.090 0.000 0.855 349 S HN -0.013 nan 8.310 nan 0.000 0.481 350 F N 1.817 121.756 119.950 -0.018 0.000 2.113 350 F HA 0.222 4.745 4.527 -0.006 0.000 0.297 350 F C 0.476 176.088 175.800 -0.313 0.000 1.103 350 F CA -0.414 57.467 58.000 -0.198 0.000 1.248 350 F CB -0.766 38.005 39.000 -0.381 0.000 0.999 350 F HN 0.264 nan 8.300 nan 0.000 0.475 351 Y N -0.268 120.178 120.300 0.243 0.000 2.331 351 Y HA 0.529 5.076 4.550 -0.005 0.000 0.338 351 Y C 0.861 176.796 175.900 0.058 0.000 0.992 351 Y CA -0.681 57.496 58.100 0.128 0.000 1.121 351 Y CB 0.782 39.334 38.460 0.153 0.000 1.184 351 Y HN 0.289 nan 8.280 nan 0.000 0.469 352 G N 1.164 110.054 108.800 0.150 0.000 2.796 352 G HA2 0.331 4.288 3.960 -0.005 0.000 0.226 352 G HA3 0.331 4.288 3.960 -0.005 0.000 0.226 352 G C 0.154 175.041 174.900 -0.021 0.000 1.381 352 G CA -0.191 44.940 45.100 0.051 0.000 0.867 352 G HN 1.811 nan 8.290 nan 0.000 0.552 353 G N -1.952 106.829 108.800 -0.033 0.000 2.508 353 G HA2 0.524 4.481 3.960 -0.005 0.000 0.220 353 G HA3 0.524 4.481 3.960 -0.005 0.000 0.220 353 G C 1.130 175.973 174.900 -0.096 0.000 1.287 353 G CA 0.967 46.040 45.100 -0.046 0.000 0.916 353 G HN 2.697 nan 8.290 nan 0.000 0.574 354 G N -2.397 106.357 108.800 -0.077 0.000 3.302 354 G HA2 0.751 4.708 3.960 -0.005 0.000 0.170 354 G HA3 0.751 4.708 3.960 -0.005 0.000 0.170 354 G C 1.446 176.330 174.900 -0.026 0.000 1.119 354 G CA 1.450 46.505 45.100 -0.076 0.000 0.826 354 G HN 1.966 nan 8.290 nan 0.000 0.646 355 A N -0.589 122.259 122.820 0.046 0.000 1.933 355 A HA 0.093 4.409 4.320 -0.005 0.000 0.218 355 A C 1.289 178.937 177.584 0.108 0.000 1.175 355 A CA 1.612 53.724 52.037 0.124 0.000 0.628 355 A CB -0.634 18.416 19.000 0.083 0.000 0.814 355 A HN 0.565 nan 8.150 nan 0.000 0.444 356 E N -0.542 119.684 120.200 0.043 0.000 2.417 356 E HA 0.307 4.654 4.350 -0.005 0.000 0.261 356 E C 1.018 177.635 176.600 0.029 0.000 1.000 356 E CA 0.518 56.922 56.400 0.007 0.000 0.919 356 E CB -0.126 29.567 29.700 -0.011 0.000 0.955 356 E HN 0.765 nan 8.360 nan 0.000 0.455 357 G N 3.409 112.185 108.800 -0.041 0.000 2.143 357 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.248 357 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.248 357 G C -0.020 175.067 174.900 0.312 0.000 0.991 357 G CA 0.649 45.761 45.100 0.020 0.000 0.689 357 G HN 0.662 nan 8.290 nan 0.000 0.522 358 Y N -0.022 120.326 120.300 0.079 0.000 3.105 358 Y HA 0.242 4.789 4.550 -0.005 0.000 0.216 358 Y C 2.437 178.475 175.900 0.230 0.000 0.943 358 Y CA 2.042 60.206 58.100 0.107 0.000 1.535 358 Y CB 0.103 38.529 38.460 -0.056 0.000 1.475 358 Y HN 0.432 nan 8.280 nan 0.000 0.435 359 T N -2.377 112.256 114.554 0.131 0.000 3.134 359 T HA 0.175 4.521 4.350 -0.005 0.000 0.260 359 T C 0.681 175.426 174.700 0.075 0.000 1.027 359 T CA 0.428 62.564 62.100 0.060 0.000 0.913 359 T CB 0.053 68.951 68.868 0.050 0.000 1.046 359 T HN 0.068 nan 8.240 nan 0.000 0.553 360 D N 0.792 121.224 120.400 0.053 0.000 2.234 360 D HA 0.060 4.697 4.640 -0.005 0.000 0.205 360 D C -0.418 175.819 176.300 -0.107 0.000 0.962 360 D CA 0.337 54.292 54.000 -0.076 0.000 0.855 360 D CB -0.127 40.542 40.800 -0.218 0.000 0.951 360 D HN 0.524 nan 8.370 nan 0.000 0.500 361 Y N 1.695 122.023 120.300 0.046 0.000 2.436 361 Y HA 0.245 4.792 4.550 -0.006 0.000 0.343 361 Y C -1.618 174.290 175.900 0.013 0.000 1.008 361 Y CA -2.068 56.052 58.100 0.033 0.000 1.241 361 Y CB 0.445 38.930 38.460 0.041 0.000 1.153 361 Y HN -0.012 nan 8.280 nan 0.000 0.521 362 P HA 0.156 nan 4.420 nan 0.000 0.276 362 P C -0.559 176.777 177.300 0.060 0.000 1.244 362 P CA -0.333 62.812 63.100 0.074 0.000 0.801 362 P CB 1.469 33.196 31.700 0.045 0.000 1.006 363 S N 0.736 116.455 115.700 0.032 0.000 2.693 363 S HA 0.326 4.792 4.470 -0.005 0.000 0.276 363 S C 0.564 175.166 174.600 0.004 0.000 1.192 363 S CA -0.508 57.699 58.200 0.012 0.000 0.994 363 S CB 0.174 63.378 63.200 0.007 0.000 1.012 363 S HN 0.295 nan 8.310 nan 0.000 0.550 364 L N 0.000 121.218 121.223 -0.009 0.000 2.949 364 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 364 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 364 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502