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 2zax_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.503 175.510 -0.011 0.000 1.280 10 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 10 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 11 L N 1.968 123.186 121.223 -0.008 0.000 2.305 11 L HA 0.835 5.179 4.340 0.007 0.000 0.284 11 L C 0.006 176.884 176.870 0.013 0.000 1.013 11 L CA -1.045 53.791 54.840 -0.006 0.000 0.819 11 L CB 1.642 43.694 42.059 -0.011 0.000 1.227 11 L HN 0.326 nan 8.230 nan 0.000 0.417 12 A N 5.160 127.998 122.820 0.029 0.000 2.407 12 A HA 0.516 4.840 4.320 0.007 0.000 0.248 12 A C -2.234 175.390 177.584 0.067 0.000 1.082 12 A CA -1.039 51.031 52.037 0.055 0.000 0.785 12 A CB -0.407 18.642 19.000 0.082 0.000 1.020 12 A HN 0.464 nan 8.150 nan 0.000 0.489 13 P HA 0.085 nan 4.420 nan 0.000 0.264 13 P C -0.371 176.943 177.300 0.024 0.000 1.183 13 P CA -0.134 62.982 63.100 0.026 0.000 0.763 13 P CB 0.230 31.940 31.700 0.017 0.000 0.807 14 L N 7.035 128.241 121.223 -0.028 0.000 2.477 14 L HA 0.212 4.556 4.340 0.007 0.000 0.272 14 L C -2.019 174.721 176.870 -0.217 0.000 1.157 14 L CA -1.385 53.371 54.840 -0.140 0.000 0.889 14 L CB -0.658 41.300 42.059 -0.168 0.000 1.158 14 L HN 0.321 nan 8.230 nan 0.000 0.473 15 P HA 0.129 nan 4.420 nan 0.000 0.267 15 P C -2.116 175.027 177.300 -0.262 0.000 1.200 15 P CA -0.924 62.010 63.100 -0.277 0.000 0.772 15 P CB 0.064 31.526 31.700 -0.396 0.000 0.855 16 P HA -0.199 nan 4.420 nan 0.000 0.218 16 P C 1.061 178.346 177.300 -0.025 0.000 1.146 16 P CA 1.526 64.605 63.100 -0.034 0.000 0.813 16 P CB -0.399 31.317 31.700 0.027 0.000 0.778 17 H N -2.342 116.658 119.070 -0.117 0.000 2.539 17 H HA 0.164 4.724 4.556 0.006 0.000 0.267 17 H C -0.039 175.241 175.328 -0.080 0.000 0.982 17 H CA 0.118 56.127 56.048 -0.064 0.000 1.146 17 H CB -0.597 29.162 29.762 -0.006 0.000 1.382 17 H HN -0.084 nan 8.280 nan 0.000 0.577 18 V N 5.428 124.986 119.914 -0.593 0.000 2.383 18 V HA 0.240 4.364 4.120 0.007 0.000 0.275 18 V C -1.972 173.925 176.094 -0.328 0.000 1.036 18 V CA -1.587 60.357 62.300 -0.593 0.000 0.889 18 V CB 1.621 32.702 31.823 -1.236 0.000 0.985 18 V HN 0.252 nan 8.190 nan 0.000 0.459 19 P HA 0.296 nan 4.420 nan 0.000 0.278 19 P C 0.537 177.726 177.300 -0.185 0.000 1.238 19 P CA -0.379 62.637 63.100 -0.140 0.000 0.794 19 P CB 1.381 33.026 31.700 -0.091 0.000 0.955 20 E N 0.633 120.781 120.200 -0.087 0.000 2.160 20 E HA -0.232 4.122 4.350 0.007 0.000 0.195 20 E C 1.672 178.238 176.600 -0.057 0.000 0.991 20 E CA 1.144 57.501 56.400 -0.073 0.000 0.810 20 E CB -0.307 29.375 29.700 -0.031 0.000 0.742 20 E HN 0.656 nan 8.360 nan 0.000 0.466 21 H N -0.123 118.949 119.070 0.002 0.000 2.546 21 H HA 0.002 4.563 4.556 0.008 0.000 0.277 21 H C 1.585 176.992 175.328 0.131 0.000 1.004 21 H CA 0.574 56.642 56.048 0.032 0.000 1.231 21 H CB -0.076 29.716 29.762 0.051 0.000 1.382 21 H HN 0.193 nan 8.280 nan 0.000 0.580 22 L N 1.373 122.466 121.223 -0.217 0.000 2.607 22 L HA 0.183 4.527 4.340 0.007 0.000 0.228 22 L C 0.168 177.197 176.870 0.266 0.000 1.123 22 L CA -0.252 54.648 54.840 0.100 0.000 0.890 22 L CB 0.764 42.869 42.059 0.077 0.000 1.103 22 L HN -0.016 nan 8.230 nan 0.000 0.468 23 V N 0.868 120.807 119.914 0.041 0.000 2.470 23 V HA 0.120 4.244 4.120 0.007 0.000 0.276 23 V C -0.525 175.444 176.094 -0.208 0.000 1.040 23 V CA 0.352 62.662 62.300 0.017 0.000 1.008 23 V CB 0.434 32.227 31.823 -0.051 0.000 0.990 23 V HN 0.043 nan 8.190 nan 0.000 0.477 24 F N 2.489 122.447 119.950 0.014 0.000 2.745 24 F HA 0.355 4.887 4.527 0.009 0.000 0.343 24 F C 0.310 176.093 175.800 -0.029 0.000 1.196 24 F CA -0.801 57.198 58.000 -0.001 0.000 1.021 24 F CB 1.647 40.646 39.000 -0.001 0.000 1.297 24 F HN 0.425 nan 8.300 nan 0.000 0.486 25 D N 4.100 124.539 120.400 0.066 0.000 2.801 25 D HA -0.009 4.635 4.640 0.007 0.000 0.232 25 D C -0.121 176.181 176.300 0.004 0.000 1.128 25 D CA 0.187 54.180 54.000 -0.011 0.000 1.003 25 D CB -0.153 40.620 40.800 -0.045 0.000 1.110 25 D HN 0.205 nan 8.370 nan 0.000 0.477 26 F N 1.813 121.681 119.950 -0.137 0.000 2.495 26 F HA 0.083 4.614 4.527 0.005 0.000 0.365 26 F C 0.530 176.194 175.800 -0.227 0.000 1.090 26 F CA -0.422 57.459 58.000 -0.197 0.000 1.235 26 F CB 0.774 39.623 39.000 -0.250 0.000 1.119 26 F HN -0.124 nan 8.300 nan 0.000 0.562 27 D N 7.105 126.995 120.400 -0.849 0.000 2.441 27 D HA 0.115 4.759 4.640 0.007 0.000 0.231 27 D C 0.808 176.584 176.300 -0.874 0.000 1.073 27 D CA -0.483 53.170 54.000 -0.579 0.000 0.850 27 D CB 0.949 41.547 40.800 -0.337 0.000 1.062 27 D HN 0.724 nan 8.370 nan 0.000 0.524 28 M N 1.876 121.119 119.600 -0.594 0.000 2.549 28 M HA -0.060 4.424 4.480 0.007 0.000 0.260 28 M C 0.110 176.169 176.300 -0.401 0.000 1.076 28 M CA 1.178 56.141 55.300 -0.561 0.000 1.090 28 M CB -0.134 32.323 32.600 -0.239 0.000 1.418 28 M HN 0.178 nan 8.290 nan 0.000 0.486 29 Y N 0.262 120.494 120.300 -0.114 0.000 2.449 29 Y HA 0.291 4.843 4.550 0.004 0.000 0.254 29 Y C 0.370 176.236 175.900 -0.057 0.000 1.140 29 Y CA -0.221 57.861 58.100 -0.029 0.000 1.272 29 Y CB 0.432 38.882 38.460 -0.017 0.000 1.114 29 Y HN 0.458 nan 8.280 nan 0.000 0.525 30 N N 0.179 118.847 118.700 -0.053 0.000 2.805 30 N HA 0.123 4.867 4.740 0.007 0.000 0.216 30 N C -3.333 172.046 175.510 -0.219 0.000 1.447 30 N CA -1.376 51.632 53.050 -0.071 0.000 0.785 30 N CB 0.740 39.213 38.487 -0.024 0.000 1.458 30 N HN -0.219 nan 8.380 nan 0.000 0.547 31 P HA 0.110 nan 4.420 nan 0.000 0.271 31 P C 0.874 178.048 177.300 -0.210 0.000 1.218 31 P CA -0.071 62.726 63.100 -0.504 0.000 0.780 31 P CB 1.218 32.569 31.700 -0.583 0.000 0.901 32 S N 1.750 117.345 115.700 -0.176 0.000 2.399 32 S HA -0.137 4.337 4.470 0.007 0.000 0.231 32 S C 1.053 175.643 174.600 -0.017 0.000 1.022 32 S CA 0.922 59.080 58.200 -0.070 0.000 0.983 32 S CB -0.825 62.349 63.200 -0.043 0.000 0.803 32 S HN 0.467 nan 8.310 nan 0.000 0.480 33 N N 1.162 119.869 118.700 0.011 0.000 2.327 33 N HA 0.224 4.968 4.740 0.007 0.000 0.231 33 N C 0.827 176.374 175.510 0.063 0.000 1.130 33 N CA -0.056 53.019 53.050 0.043 0.000 0.845 33 N CB 0.592 39.117 38.487 0.064 0.000 1.073 33 N HN 0.271 nan 8.380 nan 0.000 0.496 34 L N 0.838 122.093 121.223 0.052 0.000 2.129 34 L HA -0.124 4.220 4.340 0.007 0.000 0.212 34 L C 1.899 178.811 176.870 0.071 0.000 1.087 34 L CA 1.678 56.573 54.840 0.091 0.000 0.757 34 L CB -0.568 41.540 42.059 0.082 0.000 0.896 34 L HN 0.036 nan 8.230 nan 0.000 0.434 35 S N -0.570 115.152 115.700 0.037 0.000 2.447 35 S HA -0.055 4.419 4.470 0.007 0.000 0.233 35 S C 1.961 176.558 174.600 -0.005 0.000 1.006 35 S CA 0.818 59.024 58.200 0.010 0.000 0.957 35 S CB -0.416 62.790 63.200 0.010 0.000 0.773 35 S HN 0.647 nan 8.310 nan 0.000 0.507 36 A N 0.780 123.614 122.820 0.023 0.000 2.168 36 A HA 0.484 4.808 4.320 0.007 0.000 0.215 36 A C 1.119 178.721 177.584 0.030 0.000 1.152 36 A CA 0.755 52.810 52.037 0.030 0.000 0.716 36 A CB -0.567 18.464 19.000 0.053 0.000 0.794 36 A HN 0.815 nan 8.150 nan 0.000 0.465 37 G N -2.544 106.267 108.800 0.017 0.000 2.697 37 G HA2 0.100 4.064 3.960 0.007 0.000 0.684 37 G HA3 0.100 4.064 3.960 0.007 0.000 0.684 37 G C 0.359 175.443 174.900 0.307 0.000 1.274 37 G CA -0.139 45.012 45.100 0.085 0.000 0.806 37 G HN 0.881 nan 8.290 nan 0.000 0.644 38 V N 1.507 121.779 119.914 0.597 0.000 2.358 38 V HA -0.140 3.984 4.120 0.007 0.000 0.246 38 V C 2.691 178.994 176.094 0.349 0.000 1.047 38 V CA 3.306 65.875 62.300 0.449 0.000 1.035 38 V CB -0.338 31.740 31.823 0.426 0.000 0.658 38 V HN 0.811 nan 8.190 nan 0.000 0.452 39 Q N 0.083 119.972 119.800 0.150 0.000 2.096 39 Q HA -0.240 4.104 4.340 0.007 0.000 0.204 39 Q C 2.072 178.155 176.000 0.138 0.000 0.982 39 Q CA 2.324 58.155 55.803 0.047 0.000 0.850 39 Q CB -0.334 28.339 28.738 -0.109 0.000 0.901 39 Q HN 0.706 nan 8.270 nan 0.000 0.422 40 E N 0.195 120.482 120.200 0.144 0.000 2.085 40 E HA -0.170 4.184 4.350 0.007 0.000 0.194 40 E C 1.840 178.538 176.600 0.164 0.000 0.994 40 E CA 1.306 57.780 56.400 0.124 0.000 0.801 40 E CB -0.362 29.402 29.700 0.106 0.000 0.743 40 E HN 0.422 nan 8.360 nan 0.000 0.453 41 A N -0.148 122.813 122.820 0.234 0.000 1.902 41 A HA -0.161 4.163 4.320 0.007 0.000 0.217 41 A C 1.737 179.506 177.584 0.308 0.000 1.181 41 A CA 1.261 53.442 52.037 0.241 0.000 0.623 41 A CB -0.906 18.239 19.000 0.242 0.000 0.818 41 A HN 0.363 nan 8.150 nan 0.000 0.443 42 W N -0.411 120.987 121.300 0.163 0.000 2.436 42 W HA 0.167 4.834 4.660 0.011 0.000 0.284 42 W C 2.567 179.022 176.519 -0.106 0.000 1.225 42 W CA 0.911 58.288 57.345 0.054 0.000 1.271 42 W CB -0.247 29.220 29.460 0.012 0.000 1.114 42 W HN 0.350 nan 8.180 nan 0.000 0.559 43 A N 0.451 123.369 122.820 0.163 0.000 2.172 43 A HA -0.085 4.239 4.320 0.007 0.000 0.216 43 A C 1.992 179.574 177.584 -0.004 0.000 1.154 43 A CA 1.601 53.663 52.037 0.042 0.000 0.701 43 A CB -1.196 17.822 19.000 0.030 0.000 0.789 43 A HN 0.259 nan 8.150 nan 0.000 0.465 44 V N -2.177 117.745 119.914 0.014 0.000 2.688 44 V HA -0.181 3.943 4.120 0.007 0.000 0.256 44 V C 1.913 177.953 176.094 -0.090 0.000 1.084 44 V CA 1.932 64.228 62.300 -0.007 0.000 1.103 44 V CB -0.907 30.948 31.823 0.052 0.000 0.688 44 V HN 0.463 nan 8.190 nan 0.000 0.480 45 L N -0.295 120.818 121.223 -0.184 0.000 2.551 45 L HA 0.016 4.360 4.340 0.007 0.000 0.228 45 L C 2.332 179.074 176.870 -0.213 0.000 1.153 45 L CA 1.123 55.797 54.840 -0.277 0.000 0.851 45 L CB -0.374 41.445 42.059 -0.400 0.000 0.959 45 L HN 0.441 nan 8.230 nan 0.000 0.451 46 Q N -0.651 119.065 119.800 -0.139 0.000 2.172 46 Q HA 0.150 4.494 4.340 0.007 0.000 0.217 46 Q C -0.207 175.741 176.000 -0.086 0.000 0.832 46 Q CA -0.185 55.552 55.803 -0.111 0.000 1.010 46 Q CB 0.709 29.397 28.738 -0.083 0.000 1.133 46 Q HN 0.434 nan 8.270 nan 0.000 0.489 47 E N 0.632 120.782 120.200 -0.084 0.000 2.390 47 E HA -0.013 4.341 4.350 0.007 0.000 0.261 47 E C 0.898 177.461 176.600 -0.062 0.000 1.076 47 E CA 0.262 56.630 56.400 -0.054 0.000 0.905 47 E CB 0.861 30.543 29.700 -0.030 0.000 0.984 47 E HN 0.195 nan 8.360 nan 0.000 0.427 48 S N 2.005 117.683 115.700 -0.037 0.000 2.402 48 S HA -0.295 4.179 4.470 0.007 0.000 0.233 48 S C 1.379 175.962 174.600 -0.027 0.000 1.030 48 S CA 1.866 60.047 58.200 -0.032 0.000 1.003 48 S CB -0.597 62.593 63.200 -0.017 0.000 0.813 48 S HN 0.724 nan 8.310 nan 0.000 0.477 49 N N 0.602 119.295 118.700 -0.011 0.000 2.467 49 N HA 0.071 4.815 4.740 0.007 0.000 0.184 49 N C -0.234 175.272 175.510 -0.006 0.000 1.106 49 N CA 0.137 53.202 53.050 0.024 0.000 0.892 49 N CB -0.068 38.463 38.487 0.074 0.000 0.969 49 N HN 0.267 nan 8.380 nan 0.000 0.454 50 V N 1.925 121.754 119.914 -0.142 0.000 2.432 50 V HA 0.325 4.449 4.120 0.007 0.000 0.275 50 V C -1.933 173.991 176.094 -0.283 0.000 1.043 50 V CA -1.845 60.206 62.300 -0.415 0.000 0.925 50 V CB 1.021 32.531 31.823 -0.523 0.000 0.985 50 V HN 0.104 nan 8.190 nan 0.000 0.466 51 P HA 0.113 nan 4.420 nan 0.000 0.271 51 P C 0.323 177.544 177.300 -0.131 0.000 1.233 51 P CA -0.192 62.851 63.100 -0.095 0.000 0.789 51 P CB 0.648 32.364 31.700 0.027 0.000 0.951 52 D N -0.358 119.985 120.400 -0.096 0.000 2.219 52 D HA -0.026 4.618 4.640 0.007 0.000 0.205 52 D C 0.474 176.709 176.300 -0.109 0.000 0.970 52 D CA 1.389 55.310 54.000 -0.131 0.000 0.851 52 D CB -0.026 40.668 40.800 -0.176 0.000 0.943 52 D HN 0.223 nan 8.370 nan 0.000 0.488 53 L N 0.477 121.675 121.223 -0.042 0.000 2.385 53 L HA 0.410 4.754 4.340 0.007 0.000 0.273 53 L C -0.488 176.489 176.870 0.179 0.000 0.990 53 L CA -0.869 54.009 54.840 0.062 0.000 0.821 53 L CB 2.529 44.611 42.059 0.038 0.000 1.279 53 L HN -0.231 nan 8.230 nan 0.000 0.412 54 V N -1.003 119.072 119.914 0.267 0.000 3.102 54 V HA 0.599 4.723 4.120 0.007 0.000 0.312 54 V C -1.440 174.928 176.094 0.456 0.000 1.135 54 V CA -0.774 61.733 62.300 0.346 0.000 1.022 54 V CB 2.560 34.478 31.823 0.159 0.000 1.056 54 V HN 0.851 nan 8.190 nan 0.000 0.436 55 W N 2.074 123.414 121.300 0.066 0.000 2.475 55 W HA 0.660 5.312 4.660 -0.013 0.000 0.317 55 W C -0.813 175.574 176.519 -0.219 0.000 1.046 55 W CA -0.176 56.983 57.345 -0.310 0.000 1.215 55 W CB 1.954 31.016 29.460 -0.663 0.000 1.335 55 W HN 0.889 nan 8.180 nan 0.000 0.471 56 T N 5.138 119.189 114.554 -0.839 0.000 2.859 56 T HA 0.366 4.720 4.350 0.007 0.000 0.281 56 T C 0.955 175.168 174.700 -0.813 0.000 1.005 56 T CA -0.436 61.291 62.100 -0.621 0.000 1.025 56 T CB 1.140 69.693 68.868 -0.524 0.000 0.977 56 T HN 0.628 nan 8.240 nan 0.000 0.458 57 R N 1.956 122.277 120.500 -0.298 0.000 2.310 57 R HA 0.200 4.544 4.340 0.007 0.000 0.202 57 R C 0.534 176.751 176.300 -0.138 0.000 0.933 57 R CA -0.199 55.827 56.100 -0.124 0.000 1.054 57 R CB -0.286 30.036 30.300 0.036 0.000 0.985 57 R HN 0.541 nan 8.270 nan 0.000 0.489 58 C N 1.752 120.935 119.300 -0.195 0.000 2.595 58 C HA 0.114 4.578 4.460 0.007 0.000 0.384 58 C C 0.896 175.861 174.990 -0.041 0.000 1.289 58 C CA -0.700 58.256 59.018 -0.104 0.000 2.372 58 C CB 0.357 28.032 27.740 -0.109 0.000 2.593 58 C HN 0.646 nan 8.230 nan 0.000 0.639 59 N N 0.800 119.520 118.700 0.033 0.000 2.721 59 N HA -0.209 4.535 4.740 0.007 0.000 0.249 59 N C 0.846 176.410 175.510 0.091 0.000 1.072 59 N CA 1.535 54.645 53.050 0.101 0.000 0.710 59 N CB -1.294 37.321 38.487 0.213 0.000 0.993 59 N HN 1.407 nan 8.380 nan 0.000 0.547 60 G N -1.599 107.228 108.800 0.045 0.000 2.213 60 G HA2 0.067 4.031 3.960 0.007 0.000 0.236 60 G HA3 0.067 4.031 3.960 0.007 0.000 0.236 60 G C 0.449 175.374 174.900 0.043 0.000 0.991 60 G CA 0.646 45.778 45.100 0.053 0.000 0.629 60 G HN 1.624 nan 8.290 nan 0.000 0.517 61 G N -0.674 108.080 108.800 -0.077 0.000 3.338 61 G HA2 0.577 4.541 3.960 0.007 0.000 0.686 61 G HA3 0.577 4.541 3.960 0.007 0.000 0.686 61 G C -0.557 173.909 174.900 -0.722 0.000 1.053 61 G CA 0.577 45.450 45.100 -0.378 0.000 0.852 61 G HN 2.799 nan 8.290 nan 0.000 0.545 62 H N -1.556 116.551 119.070 -1.604 0.000 3.037 62 H HA 0.650 5.210 4.556 0.006 0.000 0.336 62 H C -0.506 174.124 175.328 -1.164 0.000 1.323 62 H CA -1.627 53.691 56.048 -1.217 0.000 1.159 62 H CB 0.178 29.690 29.762 -0.417 0.000 1.882 62 H HN 0.654 nan 8.280 nan 0.000 0.535 63 W N 1.175 122.383 121.300 -0.154 0.000 2.126 63 W HA 0.536 5.209 4.660 0.022 0.000 0.346 63 W C -0.194 176.379 176.519 0.090 0.000 1.279 63 W CA -0.427 56.964 57.345 0.077 0.000 1.259 63 W CB 0.636 30.249 29.460 0.255 0.000 1.133 63 W HN 0.433 nan 8.180 nan 0.000 0.592 64 I N 2.497 123.255 120.570 0.313 0.000 2.512 64 I HA 0.383 4.557 4.170 0.007 0.000 0.287 64 I C -0.218 175.970 176.117 0.118 0.000 1.069 64 I CA -1.212 60.193 61.300 0.175 0.000 1.056 64 I CB 1.398 39.420 38.000 0.036 0.000 1.229 64 I HN 0.436 nan 8.210 nan 0.000 0.429 65 A N 3.314 126.170 122.820 0.059 0.000 2.362 65 A HA 0.507 4.831 4.320 0.007 0.000 0.276 65 A C 0.922 178.475 177.584 -0.053 0.000 1.153 65 A CA -0.105 51.925 52.037 -0.012 0.000 0.813 65 A CB 0.208 19.176 19.000 -0.052 0.000 1.081 65 A HN 0.867 nan 8.150 nan 0.000 0.507 66 T N -0.192 114.307 114.554 -0.091 0.000 3.023 66 T HA 0.327 4.681 4.350 0.007 0.000 0.253 66 T C 0.585 175.220 174.700 -0.108 0.000 1.038 66 T CA 0.032 62.063 62.100 -0.115 0.000 0.962 66 T CB 0.014 68.783 68.868 -0.164 0.000 1.018 66 T HN 0.552 nan 8.240 nan 0.000 0.521 67 R N -0.083 120.348 120.500 -0.115 0.000 2.803 67 R HA 0.714 5.058 4.340 0.007 0.000 0.276 67 R C 1.599 177.836 176.300 -0.104 0.000 0.978 67 R CA -0.178 55.856 56.100 -0.110 0.000 0.939 67 R CB 0.871 31.099 30.300 -0.121 0.000 1.179 67 R HN 0.062 nan 8.270 nan 0.000 0.472 68 G N 0.568 109.315 108.800 -0.089 0.000 2.469 68 G HA2 -0.341 3.623 3.960 0.007 0.000 0.219 68 G HA3 -0.341 3.623 3.960 0.007 0.000 0.219 68 G C 1.039 175.881 174.900 -0.095 0.000 1.150 68 G CA 0.901 45.949 45.100 -0.087 0.000 0.763 68 G HN 0.637 nan 8.290 nan 0.000 0.561 69 Q N -0.554 119.190 119.800 -0.093 0.000 2.061 69 Q HA -0.113 4.231 4.340 0.007 0.000 0.204 69 Q C 2.559 178.511 176.000 -0.079 0.000 0.984 69 Q CA 1.326 57.085 55.803 -0.074 0.000 0.846 69 Q CB -0.180 28.519 28.738 -0.065 0.000 0.902 69 Q HN 0.423 nan 8.270 nan 0.000 0.421 70 L N 0.302 121.422 121.223 -0.171 0.000 2.056 70 L HA -0.146 4.198 4.340 0.007 0.000 0.207 70 L C 2.249 179.097 176.870 -0.035 0.000 1.078 70 L CA 1.220 55.963 54.840 -0.161 0.000 0.749 70 L CB -0.384 41.492 42.059 -0.306 0.000 0.901 70 L HN 0.280 nan 8.230 nan 0.000 0.433 71 I N -0.897 119.619 120.570 -0.090 0.000 2.163 71 I HA -0.334 3.840 4.170 0.007 0.000 0.243 71 I C 2.653 178.750 176.117 -0.033 0.000 1.085 71 I CA 1.321 62.559 61.300 -0.103 0.000 1.347 71 I CB -0.299 37.682 38.000 -0.031 0.000 1.044 71 I HN 0.189 nan 8.210 nan 0.000 0.408 72 R N 0.339 120.806 120.500 -0.055 0.000 2.081 72 R HA -0.201 4.143 4.340 0.007 0.000 0.235 72 R C 2.290 178.679 176.300 0.149 0.000 1.131 72 R CA 1.536 57.564 56.100 -0.120 0.000 0.960 72 R CB -0.368 29.724 30.300 -0.347 0.000 0.856 72 R HN 0.403 nan 8.270 nan 0.000 0.436 73 E N 0.376 120.660 120.200 0.141 0.000 2.110 73 E HA -0.187 4.167 4.350 0.007 0.000 0.193 73 E C 1.862 178.592 176.600 0.217 0.000 0.988 73 E CA 1.165 57.720 56.400 0.259 0.000 0.804 73 E CB 0.024 29.951 29.700 0.378 0.000 0.745 73 E HN 0.391 nan 8.360 nan 0.000 0.458 74 A N -0.087 122.699 122.820 -0.057 0.000 1.929 74 A HA -0.133 4.191 4.320 0.007 0.000 0.216 74 A C 1.744 179.196 177.584 -0.219 0.000 1.176 74 A CA 0.892 52.569 52.037 -0.599 0.000 0.628 74 A CB -0.637 17.510 19.000 -1.422 0.000 0.816 74 A HN 0.326 nan 8.150 nan 0.000 0.444 75 Y N 0.560 120.886 120.300 0.044 0.000 2.352 75 Y HA -0.103 4.451 4.550 0.007 0.000 0.292 75 Y C 2.313 178.368 175.900 0.258 0.000 1.136 75 Y CA 1.384 59.592 58.100 0.180 0.000 1.227 75 Y CB -0.283 38.321 38.460 0.241 0.000 0.991 75 Y HN 0.475 nan 8.280 nan 0.000 0.545 76 E N -0.850 119.593 120.200 0.405 0.000 2.158 76 E HA -0.123 4.231 4.350 0.007 0.000 0.191 76 E C 0.406 177.168 176.600 0.270 0.000 0.982 76 E CA 0.783 57.372 56.400 0.314 0.000 0.823 76 E CB 0.084 29.950 29.700 0.278 0.000 0.766 76 E HN 0.121 nan 8.360 nan 0.000 0.468 77 D N 0.195 120.757 120.400 0.270 0.000 2.563 77 D HA -0.017 4.627 4.640 0.007 0.000 0.222 77 D C 0.290 176.697 176.300 0.178 0.000 1.145 77 D CA -0.419 53.684 54.000 0.171 0.000 1.001 77 D CB -0.126 40.866 40.800 0.319 0.000 1.049 77 D HN 0.202 nan 8.370 nan 0.000 0.515 78 Y N 0.866 121.265 120.300 0.166 0.000 2.571 78 Y HA 0.127 4.681 4.550 0.006 0.000 0.294 78 Y C 1.695 177.604 175.900 0.014 0.000 1.141 78 Y CA 0.239 58.420 58.100 0.136 0.000 1.308 78 Y CB -0.227 38.321 38.460 0.147 0.000 1.002 78 Y HN 0.055 nan 8.280 nan 0.000 0.551 79 R N -0.418 119.859 120.500 -0.373 0.000 2.153 79 R HA -0.017 4.327 4.340 0.007 0.000 0.218 79 R C 1.126 177.111 176.300 -0.526 0.000 1.072 79 R CA 1.563 57.428 56.100 -0.391 0.000 0.990 79 R CB -0.304 29.678 30.300 -0.529 0.000 0.889 79 R HN 0.550 nan 8.270 nan 0.000 0.452 80 H N -1.820 116.994 119.070 -0.428 0.000 2.516 80 H HA 0.139 4.699 4.556 0.006 0.000 0.284 80 H C -0.327 174.581 175.328 -0.699 0.000 0.999 80 H CA 0.328 55.928 56.048 -0.746 0.000 1.303 80 H CB 0.527 29.455 29.762 -1.390 0.000 1.452 80 H HN -0.051 nan 8.280 nan 0.000 0.530 81 F N 1.020 120.965 119.950 -0.008 0.000 2.359 81 F HA 0.317 4.846 4.527 0.005 0.000 0.370 81 F C 0.168 176.002 175.800 0.057 0.000 1.077 81 F CA -0.747 57.251 58.000 -0.004 0.000 1.136 81 F CB 1.256 40.212 39.000 -0.074 0.000 1.387 81 F HN -0.112 nan 8.300 nan 0.000 0.468 82 S N 0.869 116.676 115.700 0.179 0.000 2.586 82 S HA 0.286 4.760 4.470 0.007 0.000 0.274 82 S C 1.052 175.727 174.600 0.125 0.000 1.281 82 S CA -0.303 57.990 58.200 0.155 0.000 1.035 82 S CB 0.893 64.151 63.200 0.097 0.000 0.962 82 S HN 0.608 nan 8.310 nan 0.000 0.512 83 S N 2.744 118.507 115.700 0.105 0.000 2.605 83 S HA 0.172 4.646 4.470 0.007 0.000 0.217 83 S C 0.945 175.544 174.600 -0.002 0.000 0.958 83 S CA -0.177 58.025 58.200 0.004 0.000 0.919 83 S CB -0.293 62.824 63.200 -0.138 0.000 0.780 83 S HN 0.820 nan 8.310 nan 0.000 0.507 84 E N 0.255 120.479 120.200 0.039 0.000 2.204 84 E HA -0.043 4.311 4.350 0.007 0.000 0.195 84 E C -0.211 176.388 176.600 -0.001 0.000 0.990 84 E CA 0.697 57.117 56.400 0.034 0.000 0.821 84 E CB -0.019 29.708 29.700 0.044 0.000 0.750 84 E HN 0.521 nan 8.360 nan 0.000 0.477 85 C N 1.315 120.604 119.300 -0.018 0.000 3.002 85 C HA 0.235 4.699 4.460 0.007 0.000 0.248 85 C C -1.840 173.110 174.990 -0.067 0.000 1.153 85 C CA -1.056 57.932 59.018 -0.049 0.000 1.502 85 C CB 0.800 28.538 27.740 -0.004 0.000 1.805 85 C HN 0.268 nan 8.230 nan 0.000 0.450 86 P HA 0.185 nan 4.420 nan 0.000 0.267 86 P C -0.127 177.236 177.300 0.105 0.000 1.289 86 P CA 0.406 63.444 63.100 -0.103 0.000 0.866 86 P CB 0.487 32.017 31.700 -0.283 0.000 1.309 87 F N 0.365 120.122 119.950 -0.322 0.000 2.492 87 F HA 0.408 4.937 4.527 0.005 0.000 0.327 87 F C 0.824 176.524 175.800 -0.168 0.000 1.079 87 F CA -2.275 55.582 58.000 -0.239 0.000 0.967 87 F CB 1.073 39.901 39.000 -0.287 0.000 1.169 87 F HN -0.300 nan 8.300 nan 0.000 0.472 88 I N 4.766 125.339 120.570 0.004 0.000 2.392 88 I HA 0.297 4.471 4.170 0.007 0.000 0.295 88 I C -2.056 174.156 176.117 0.159 0.000 0.985 88 I CA -2.371 58.911 61.300 -0.030 0.000 1.221 88 I CB 1.463 39.289 38.000 -0.290 0.000 1.366 88 I HN 0.279 nan 8.210 nan 0.000 0.467 89 P HA 0.246 nan 4.420 nan 0.000 0.277 89 P C 0.648 177.969 177.300 0.035 0.000 1.271 89 P CA -0.518 62.625 63.100 0.072 0.000 0.795 89 P CB 1.184 32.923 31.700 0.065 0.000 1.101 90 R N 0.655 121.174 120.500 0.031 0.000 2.103 90 R HA -0.173 4.171 4.340 0.007 0.000 0.242 90 R C 2.150 178.450 176.300 -0.000 0.000 1.142 90 R CA 1.958 58.070 56.100 0.021 0.000 0.960 90 R CB -0.311 30.015 30.300 0.043 0.000 0.858 90 R HN 0.548 nan 8.270 nan 0.000 0.439 91 E N 0.173 120.380 120.200 0.011 0.000 2.110 91 E HA -0.192 4.162 4.350 0.007 0.000 0.193 91 E C 1.726 178.305 176.600 -0.035 0.000 0.988 91 E CA 1.371 57.775 56.400 0.007 0.000 0.804 91 E CB -0.325 29.394 29.700 0.031 0.000 0.745 91 E HN 0.439 nan 8.360 nan 0.000 0.458 92 A N 1.957 124.740 122.820 -0.063 0.000 1.873 92 A HA 0.024 4.348 4.320 0.007 0.000 0.215 92 A C 2.609 179.885 177.584 -0.513 0.000 1.186 92 A CA 1.765 53.623 52.037 -0.297 0.000 0.616 92 A CB -1.281 17.665 19.000 -0.091 0.000 0.823 92 A HN 0.414 nan 8.150 nan 0.000 0.442 93 G N -0.472 108.194 108.800 -0.222 0.000 2.422 93 G HA2 -0.205 3.759 3.960 0.007 0.000 0.218 93 G HA3 -0.205 3.759 3.960 0.007 0.000 0.218 93 G C 1.426 176.225 174.900 -0.168 0.000 1.146 93 G CA 1.031 46.008 45.100 -0.204 0.000 0.769 93 G HN 0.659 nan 8.290 nan 0.000 0.547 94 E N 0.442 120.576 120.200 -0.109 0.000 2.047 94 E HA -0.007 4.347 4.350 0.007 0.000 0.191 94 E C 2.906 179.466 176.600 -0.067 0.000 0.987 94 E CA 0.774 57.138 56.400 -0.059 0.000 0.799 94 E CB -0.169 29.519 29.700 -0.020 0.000 0.752 94 E HN 0.405 nan 8.360 nan 0.000 0.449 95 A N 0.840 123.603 122.820 -0.094 0.000 2.015 95 A HA -0.143 4.181 4.320 0.007 0.000 0.219 95 A C 0.859 178.386 177.584 -0.095 0.000 1.163 95 A CA 0.344 52.362 52.037 -0.033 0.000 0.646 95 A CB -0.567 18.503 19.000 0.117 0.000 0.806 95 A HN 0.348 nan 8.150 nan 0.000 0.448 96 Y N 1.991 122.003 120.300 -0.479 0.000 2.650 96 Y HA 0.169 4.722 4.550 0.006 0.000 0.331 96 Y C 0.368 176.054 175.900 -0.357 0.000 1.165 96 Y CA 0.292 58.033 58.100 -0.598 0.000 1.473 96 Y CB 0.519 38.416 38.460 -0.937 0.000 1.224 96 Y HN 0.456 nan 8.280 nan 0.000 0.533 97 D N 4.184 124.266 120.400 -0.530 0.000 2.636 97 D HA 0.024 4.668 4.640 0.007 0.000 0.270 97 D C -0.696 175.510 176.300 -0.158 0.000 1.430 97 D CA -0.344 53.538 54.000 -0.196 0.000 0.796 97 D CB -0.854 39.906 40.800 -0.068 0.000 1.117 97 D HN 0.161 nan 8.370 nan 0.000 0.480 98 F N 1.246 120.950 119.950 -0.411 0.000 2.545 98 F HA 0.322 4.853 4.527 0.008 0.000 0.348 98 F C 1.211 176.961 175.800 -0.083 0.000 1.163 98 F CA -0.648 57.202 58.000 -0.251 0.000 1.331 98 F CB 0.439 39.205 39.000 -0.390 0.000 1.138 98 F HN -0.116 nan 8.300 nan 0.000 0.602 99 I N 4.017 124.657 120.570 0.116 0.000 2.433 99 I HA 0.226 4.400 4.170 0.007 0.000 0.292 99 I C -1.880 174.252 176.117 0.025 0.000 1.001 99 I CA -1.758 59.509 61.300 -0.054 0.000 1.119 99 I CB 2.344 40.128 38.000 -0.360 0.000 1.289 99 I HN 0.346 nan 8.210 nan 0.000 0.438 100 P HA 0.071 nan 4.420 nan 0.000 0.255 100 P C 1.072 178.530 177.300 0.265 0.000 1.248 100 P CA 0.388 63.559 63.100 0.118 0.000 0.807 100 P CB 0.242 32.037 31.700 0.158 0.000 1.150 101 T N -0.691 114.052 114.554 0.315 0.000 2.915 101 T HA -0.111 4.243 4.350 0.007 0.000 0.269 101 T C 1.725 176.557 174.700 0.219 0.000 1.071 101 T CA 1.869 64.160 62.100 0.320 0.000 1.132 101 T CB -0.651 68.431 68.868 0.357 0.000 0.878 101 T HN 0.253 nan 8.240 nan 0.000 0.479 102 S N 0.102 115.980 115.700 0.296 0.000 2.603 102 S HA 0.275 4.749 4.470 0.007 0.000 0.220 102 S C 0.495 175.175 174.600 0.134 0.000 0.967 102 S CA -0.238 58.083 58.200 0.201 0.000 0.920 102 S CB -0.533 62.804 63.200 0.227 0.000 0.773 102 S HN 0.353 nan 8.310 nan 0.000 0.529 103 M N 2.023 121.732 119.600 0.183 0.000 2.508 103 M HA 0.476 4.959 4.480 0.007 0.000 0.327 103 M C -0.943 175.491 176.300 0.223 0.000 1.160 103 M CA -0.664 54.732 55.300 0.161 0.000 0.980 103 M CB 1.505 34.179 32.600 0.125 0.000 1.693 103 M HN 0.017 nan 8.290 nan 0.000 0.452 104 D N 2.288 122.771 120.400 0.138 0.000 2.277 104 D HA 0.421 5.065 4.640 0.007 0.000 0.250 104 D C -2.429 173.819 176.300 -0.087 0.000 1.032 104 D CA -1.227 52.817 54.000 0.074 0.000 0.947 104 D CB 0.929 41.794 40.800 0.109 0.000 1.159 104 D HN 0.162 nan 8.370 nan 0.000 0.460 105 P HA 0.038 nan 4.420 nan 0.000 0.268 105 P C -1.767 175.441 177.300 -0.153 0.000 1.208 105 P CA -0.727 62.156 63.100 -0.362 0.000 0.777 105 P CB 0.201 31.446 31.700 -0.758 0.000 0.875 106 P HA -0.077 nan 4.420 nan 0.000 0.224 106 P C 1.307 178.593 177.300 -0.024 0.000 1.157 106 P CA 1.003 64.076 63.100 -0.046 0.000 0.799 106 P CB 0.101 31.800 31.700 -0.002 0.000 0.809 107 E N 0.758 120.971 120.200 0.023 0.000 2.130 107 E HA -0.256 4.097 4.350 0.007 0.000 0.196 107 E C 2.316 179.015 176.600 0.165 0.000 0.998 107 E CA 1.141 57.597 56.400 0.093 0.000 0.806 107 E CB -0.452 29.327 29.700 0.132 0.000 0.738 107 E HN 0.134 nan 8.360 nan 0.000 0.459 108 Q N 0.409 120.273 119.800 0.107 0.000 2.135 108 Q HA -0.230 4.114 4.340 0.007 0.000 0.204 108 Q C 2.161 178.238 176.000 0.129 0.000 0.981 108 Q CA 1.431 57.320 55.803 0.143 0.000 0.856 108 Q CB -0.028 28.687 28.738 -0.040 0.000 0.902 108 Q HN 0.306 nan 8.270 nan 0.000 0.425 109 R N 0.277 120.773 120.500 -0.007 0.000 2.092 109 R HA -0.163 4.181 4.340 0.007 0.000 0.231 109 R C 2.501 178.770 176.300 -0.051 0.000 1.119 109 R CA 1.632 57.703 56.100 -0.049 0.000 0.970 109 R CB -0.270 29.981 30.300 -0.082 0.000 0.864 109 R HN 0.565 nan 8.270 nan 0.000 0.440 110 Q N -0.297 119.429 119.800 -0.123 0.000 2.226 110 Q HA -0.148 4.196 4.340 0.007 0.000 0.204 110 Q C 1.334 177.160 176.000 -0.289 0.000 0.975 110 Q CA 1.459 57.109 55.803 -0.254 0.000 0.866 110 Q CB -0.310 28.182 28.738 -0.410 0.000 0.915 110 Q HN 0.294 nan 8.270 nan 0.000 0.440 111 F N 1.101 121.040 119.950 -0.017 0.000 2.456 111 F HA 0.146 4.678 4.527 0.007 0.000 0.298 111 F C 2.320 178.116 175.800 -0.005 0.000 1.104 111 F CA 0.436 58.434 58.000 -0.003 0.000 1.435 111 F CB 0.006 39.014 39.000 0.014 0.000 1.078 111 F HN -0.045 nan 8.300 nan 0.000 0.546 112 R N 0.223 120.798 120.500 0.125 0.000 2.096 112 R HA -0.121 4.223 4.340 0.007 0.000 0.235 112 R C 2.459 178.783 176.300 0.039 0.000 1.127 112 R CA 1.192 57.332 56.100 0.066 0.000 0.968 112 R CB -0.702 29.607 30.300 0.014 0.000 0.861 112 R HN 0.275 nan 8.270 nan 0.000 0.440 113 A N 1.180 124.006 122.820 0.010 0.000 1.902 113 A HA -0.160 4.164 4.320 0.007 0.000 0.217 113 A C 2.059 179.650 177.584 0.011 0.000 1.181 113 A CA 1.055 53.090 52.037 -0.002 0.000 0.623 113 A CB -0.420 18.563 19.000 -0.028 0.000 0.818 113 A HN 0.227 nan 8.150 nan 0.000 0.443 114 L N -0.227 121.011 121.223 0.025 0.000 2.046 114 L HA -0.035 4.309 4.340 0.007 0.000 0.208 114 L C 2.670 179.571 176.870 0.052 0.000 1.077 114 L CA 2.178 57.042 54.840 0.039 0.000 0.747 114 L CB -0.856 41.242 42.059 0.065 0.000 0.896 114 L HN 0.335 nan 8.230 nan 0.000 0.432 115 A N -0.611 122.252 122.820 0.073 0.000 1.933 115 A HA -0.227 4.097 4.320 0.007 0.000 0.218 115 A C 2.129 179.741 177.584 0.047 0.000 1.175 115 A CA 1.755 53.831 52.037 0.066 0.000 0.628 115 A CB -0.822 18.223 19.000 0.075 0.000 0.814 115 A HN 0.597 nan 8.150 nan 0.000 0.444 116 N N -0.085 118.638 118.700 0.038 0.000 2.272 116 N HA -0.159 4.585 4.740 0.007 0.000 0.185 116 N C 1.764 177.287 175.510 0.022 0.000 1.014 116 N CA 1.284 54.353 53.050 0.031 0.000 0.870 116 N CB -0.327 38.174 38.487 0.024 0.000 0.975 116 N HN 0.656 nan 8.380 nan 0.000 0.433 117 Q N -0.123 119.687 119.800 0.017 0.000 2.364 117 Q HA -0.056 4.288 4.340 0.007 0.000 0.207 117 Q C 1.788 177.792 176.000 0.006 0.000 0.970 117 Q CA 0.995 56.802 55.803 0.007 0.000 0.888 117 Q CB 0.336 29.077 28.738 0.004 0.000 0.951 117 Q HN 0.395 nan 8.270 nan 0.000 0.469 118 V N -3.916 116.007 119.914 0.016 0.000 3.570 118 V HA 0.095 4.219 4.120 0.007 0.000 0.257 118 V C 1.455 177.560 176.094 0.018 0.000 1.272 118 V CA 0.405 62.711 62.300 0.009 0.000 1.079 118 V CB 0.636 32.465 31.823 0.009 0.000 0.829 118 V HN 0.164 nan 8.190 nan 0.000 0.454 119 V N -2.003 117.933 119.914 0.037 0.000 3.398 119 V HA 0.717 4.841 4.120 0.007 0.000 0.298 119 V C 1.076 177.201 176.094 0.052 0.000 1.496 119 V CA 0.337 62.666 62.300 0.048 0.000 1.044 119 V CB -0.480 31.385 31.823 0.071 0.000 0.880 119 V HN 0.447 nan 8.190 nan 0.000 0.443 120 G N -0.206 108.625 108.800 0.051 0.000 2.588 120 G HA2 0.340 4.304 3.960 0.007 0.000 0.278 120 G HA3 0.340 4.304 3.960 0.007 0.000 0.278 120 G C 0.510 175.440 174.900 0.050 0.000 1.307 120 G CA 0.146 45.294 45.100 0.079 0.000 1.016 120 G HN 0.144 nan 8.290 nan 0.000 0.503 121 M N 0.645 120.242 119.600 -0.005 0.000 2.082 121 M HA -0.019 4.465 4.480 0.007 0.000 0.258 121 M C -0.256 176.013 176.300 -0.052 0.000 1.069 121 M CA 1.760 57.003 55.300 -0.095 0.000 1.102 121 M CB -1.028 31.402 32.600 -0.284 0.000 1.336 121 M HN 0.304 nan 8.290 nan 0.000 0.404 122 P HA -0.141 nan 4.420 nan 0.000 0.216 122 P C 1.748 179.037 177.300 -0.018 0.000 1.150 122 P CA 1.332 64.413 63.100 -0.030 0.000 0.843 122 P CB -0.172 31.513 31.700 -0.026 0.000 0.787 123 V N -0.981 118.927 119.914 -0.010 0.000 2.453 123 V HA -0.149 3.975 4.120 0.007 0.000 0.247 123 V C 2.404 178.497 176.094 -0.003 0.000 1.048 123 V CA 1.470 63.766 62.300 -0.008 0.000 1.049 123 V CB -0.890 30.929 31.823 -0.006 0.000 0.672 123 V HN -0.033 nan 8.190 nan 0.000 0.457 124 V N -0.101 119.818 119.914 0.008 0.000 2.255 124 V HA -0.200 3.924 4.120 0.007 0.000 0.243 124 V C 2.279 178.382 176.094 0.015 0.000 1.038 124 V CA 2.017 64.328 62.300 0.019 0.000 1.008 124 V CB -0.729 31.120 31.823 0.043 0.000 0.645 124 V HN 0.482 nan 8.190 nan 0.000 0.449 125 D N -0.073 120.329 120.400 0.003 0.000 2.203 125 D HA -0.205 4.439 4.640 0.007 0.000 0.199 125 D C 2.130 178.433 176.300 0.005 0.000 0.997 125 D CA 1.396 55.398 54.000 0.002 0.000 0.863 125 D CB -0.138 40.654 40.800 -0.013 0.000 0.928 125 D HN 0.409 nan 8.370 nan 0.000 0.458 126 K N -0.182 120.218 120.400 -0.000 0.000 2.044 126 K HA -0.018 4.306 4.320 0.007 0.000 0.204 126 K C 1.532 178.133 176.600 0.002 0.000 1.049 126 K CA 0.352 56.638 56.287 -0.002 0.000 0.945 126 K CB 0.026 32.521 32.500 -0.009 0.000 0.724 126 K HN 0.027 nan 8.250 nan 0.000 0.440 127 L N 1.845 123.069 121.223 0.001 0.000 2.645 127 L HA -0.006 4.338 4.340 0.007 0.000 0.235 127 L C 1.763 178.646 176.870 0.021 0.000 1.150 127 L CA 0.458 55.299 54.840 0.003 0.000 0.911 127 L CB -0.236 41.816 42.059 -0.013 0.000 1.077 127 L HN 0.261 nan 8.230 nan 0.000 0.438 128 E N -0.567 119.650 120.200 0.028 0.000 2.070 128 E HA -0.299 4.055 4.350 0.007 0.000 0.197 128 E C 1.465 178.098 176.600 0.056 0.000 1.004 128 E CA 1.788 58.216 56.400 0.047 0.000 0.805 128 E CB -0.162 29.562 29.700 0.039 0.000 0.744 128 E HN 0.429 nan 8.360 nan 0.000 0.451 129 N N 0.690 119.415 118.700 0.042 0.000 2.120 129 N HA -0.105 4.639 4.740 0.007 0.000 0.188 129 N C 1.838 177.381 175.510 0.055 0.000 1.024 129 N CA 1.352 54.429 53.050 0.045 0.000 0.852 129 N CB -0.284 38.221 38.487 0.030 0.000 1.003 129 N HN 0.257 nan 8.380 nan 0.000 0.424 130 R N 0.284 120.812 120.500 0.047 0.000 2.092 130 R HA 0.115 4.459 4.340 0.007 0.000 0.231 130 R C 2.196 178.550 176.300 0.090 0.000 1.119 130 R CA 0.612 56.743 56.100 0.051 0.000 0.970 130 R CB -0.193 30.121 30.300 0.023 0.000 0.864 130 R HN 0.236 nan 8.270 nan 0.000 0.440 131 I N 0.472 121.103 120.570 0.102 0.000 2.142 131 I HA -0.321 3.853 4.170 0.007 0.000 0.240 131 I C 2.622 178.915 176.117 0.294 0.000 1.078 131 I CA 1.328 62.745 61.300 0.194 0.000 1.343 131 I CB -0.261 37.834 38.000 0.159 0.000 1.046 131 I HN 0.147 nan 8.210 nan 0.000 0.405 132 Q N 1.387 121.298 119.800 0.185 0.000 2.061 132 Q HA -0.257 4.087 4.340 0.007 0.000 0.204 132 Q C 1.955 178.030 176.000 0.124 0.000 0.984 132 Q CA 1.958 57.848 55.803 0.145 0.000 0.846 132 Q CB -0.145 28.650 28.738 0.095 0.000 0.902 132 Q HN 0.446 nan 8.270 nan 0.000 0.421 133 E N -0.507 119.757 120.200 0.106 0.000 2.085 133 E HA -0.187 4.167 4.350 0.007 0.000 0.194 133 E C 1.853 178.515 176.600 0.103 0.000 0.994 133 E CA 1.190 57.640 56.400 0.083 0.000 0.801 133 E CB -0.211 29.526 29.700 0.062 0.000 0.743 133 E HN 0.311 nan 8.360 nan 0.000 0.453 134 L N 0.658 121.973 121.223 0.154 0.000 2.056 134 L HA -0.056 4.288 4.340 0.007 0.000 0.207 134 L C 2.128 179.107 176.870 0.182 0.000 1.078 134 L CA 1.852 56.801 54.840 0.181 0.000 0.749 134 L CB -0.620 41.578 42.059 0.233 0.000 0.901 134 L HN 0.052 nan 8.230 nan 0.000 0.433 135 A N -1.129 121.793 122.820 0.170 0.000 1.883 135 A HA -0.257 4.067 4.320 0.007 0.000 0.217 135 A C 2.398 180.018 177.584 0.059 0.000 1.186 135 A CA 1.986 53.991 52.037 -0.052 0.000 0.624 135 A CB -1.513 17.357 19.000 -0.216 0.000 0.822 135 A HN 0.619 nan 8.150 nan 0.000 0.444 136 C N -0.108 119.220 119.300 0.046 0.000 2.429 136 C HA -0.085 4.379 4.460 0.007 0.000 0.277 136 C C 3.476 178.478 174.990 0.020 0.000 1.262 136 C CA 1.462 60.489 59.018 0.016 0.000 1.733 136 C CB -1.238 26.511 27.740 0.015 0.000 2.010 136 C HN 0.810 nan 8.230 nan 0.000 0.483 137 S N 0.983 116.711 115.700 0.046 0.000 2.368 137 S HA -0.073 4.401 4.470 0.007 0.000 0.224 137 S C 1.735 176.369 174.600 0.056 0.000 1.029 137 S CA 1.312 59.537 58.200 0.042 0.000 0.988 137 S CB -0.761 62.468 63.200 0.047 0.000 0.838 137 S HN 0.618 nan 8.310 nan 0.000 0.462 138 L N 0.668 121.949 121.223 0.096 0.000 2.046 138 L HA -0.019 4.325 4.340 0.007 0.000 0.208 138 L C 2.621 179.573 176.870 0.137 0.000 1.077 138 L CA 1.393 56.317 54.840 0.140 0.000 0.747 138 L CB -0.571 41.602 42.059 0.191 0.000 0.896 138 L HN 0.325 nan 8.230 nan 0.000 0.432 139 I N -0.591 120.029 120.570 0.084 0.000 2.286 139 I HA -0.224 3.950 4.170 0.007 0.000 0.245 139 I C 2.589 178.605 176.117 -0.168 0.000 1.104 139 I CA 0.853 62.077 61.300 -0.126 0.000 1.397 139 I CB -0.194 37.645 38.000 -0.269 0.000 1.072 139 I HN 0.213 nan 8.210 nan 0.000 0.417 140 E N 1.330 121.474 120.200 -0.093 0.000 2.110 140 E HA -0.221 4.133 4.350 0.007 0.000 0.193 140 E C 2.214 178.801 176.600 -0.022 0.000 0.988 140 E CA 1.878 58.235 56.400 -0.072 0.000 0.804 140 E CB -0.219 29.456 29.700 -0.042 0.000 0.745 140 E HN 0.496 nan 8.360 nan 0.000 0.458 141 S N -0.290 115.416 115.700 0.011 0.000 2.382 141 S HA -0.136 4.338 4.470 0.007 0.000 0.228 141 S C 2.074 176.712 174.600 0.064 0.000 1.027 141 S CA 1.250 59.473 58.200 0.038 0.000 0.991 141 S CB -0.548 62.683 63.200 0.051 0.000 0.823 141 S HN 0.356 nan 8.310 nan 0.000 0.469 142 L N 0.808 122.080 121.223 0.082 0.000 2.179 142 L HA 0.126 4.470 4.340 0.007 0.000 0.208 142 L C 3.057 180.094 176.870 0.277 0.000 1.096 142 L CA 0.958 55.908 54.840 0.183 0.000 0.779 142 L CB -0.529 41.671 42.059 0.236 0.000 0.922 142 L HN 0.319 nan 8.230 nan 0.000 0.443 143 R N 0.923 121.485 120.500 0.104 0.000 2.112 143 R HA -0.187 4.157 4.340 0.007 0.000 0.242 143 R C -0.588 175.907 176.300 0.326 0.000 1.137 143 R CA 2.174 58.352 56.100 0.129 0.000 0.944 143 R CB -1.211 29.032 30.300 -0.096 0.000 0.857 143 R HN 0.257 nan 8.270 nan 0.000 0.435 144 P HA -0.065 nan 4.420 nan 0.000 0.233 144 P C 0.450 177.783 177.300 0.055 0.000 1.167 144 P CA 1.098 64.263 63.100 0.108 0.000 0.770 144 P CB -0.021 31.710 31.700 0.051 0.000 0.837 145 Q N -0.530 119.297 119.800 0.046 0.000 2.230 145 Q HA 0.061 4.405 4.340 0.007 0.000 0.202 145 Q C 1.554 177.359 176.000 -0.324 0.000 0.963 145 Q CA 0.957 56.705 55.803 -0.091 0.000 0.866 145 Q CB -0.555 28.148 28.738 -0.058 0.000 0.931 145 Q HN 0.261 nan 8.270 nan 0.000 0.452 146 G N 1.469 109.890 108.800 -0.632 0.000 2.155 146 G HA2 -0.317 3.647 3.960 0.007 0.000 0.257 146 G HA3 -0.317 3.647 3.960 0.007 0.000 0.257 146 G C -0.103 173.850 174.900 -1.578 0.000 0.983 146 G CA 0.839 45.118 45.100 -1.368 0.000 0.676 146 G HN 0.465 nan 8.290 nan 0.000 0.528 147 Q N -1.842 117.095 119.800 -1.439 0.000 2.647 147 Q HA 0.631 4.975 4.340 0.007 0.000 0.283 147 Q C -0.389 175.433 176.000 -0.297 0.000 0.943 147 Q CA -0.759 54.550 55.803 -0.822 0.000 0.813 147 Q CB 1.487 30.009 28.738 -0.360 0.000 1.477 147 Q HN 1.413 nan 8.270 nan 0.000 0.393 148 C N -0.915 118.432 119.300 0.078 0.000 3.312 148 C HA 0.647 5.111 4.460 0.007 0.000 0.332 148 C C -1.498 173.626 174.990 0.223 0.000 1.340 148 C CA -0.857 58.305 59.018 0.240 0.000 1.265 148 C CB 0.913 28.945 27.740 0.487 0.000 1.563 148 C HN 1.028 nan 8.230 nan 0.000 0.471 149 N N 0.850 119.657 118.700 0.179 0.000 2.645 149 N HA 0.358 5.102 4.740 0.007 0.000 0.233 149 N C 0.166 175.787 175.510 0.185 0.000 1.058 149 N CA -0.482 52.660 53.050 0.154 0.000 0.942 149 N CB 0.577 39.118 38.487 0.091 0.000 1.210 149 N HN 0.644 nan 8.380 nan 0.000 0.512 150 F N 2.218 122.215 119.950 0.078 0.000 2.161 150 F HA -0.240 4.290 4.527 0.006 0.000 0.300 150 F C 2.557 178.387 175.800 0.049 0.000 1.089 150 F CA 1.617 59.649 58.000 0.053 0.000 1.282 150 F CB -0.203 38.749 39.000 -0.080 0.000 1.010 150 F HN 0.426 nan 8.300 nan 0.000 0.485 151 T N -1.258 113.335 114.554 0.065 0.000 2.708 151 T HA -0.278 4.076 4.350 0.007 0.000 0.266 151 T C 1.724 176.369 174.700 -0.091 0.000 1.037 151 T CA 1.575 63.653 62.100 -0.038 0.000 1.146 151 T CB -0.869 68.003 68.868 0.006 0.000 0.865 151 T HN 0.675 nan 8.240 nan 0.000 0.435 152 E N 0.832 121.010 120.200 -0.037 0.000 2.230 152 E HA -0.056 4.298 4.350 0.007 0.000 0.192 152 E C 1.319 177.897 176.600 -0.037 0.000 0.987 152 E CA 0.912 57.294 56.400 -0.029 0.000 0.841 152 E CB -0.152 29.550 29.700 0.004 0.000 0.783 152 E HN 0.391 nan 8.360 nan 0.000 0.481 153 D N -0.912 119.471 120.400 -0.029 0.000 2.333 153 D HA 0.015 4.659 4.640 0.007 0.000 0.208 153 D C 0.631 176.942 176.300 0.018 0.000 0.984 153 D CA 0.720 54.735 54.000 0.026 0.000 0.873 153 D CB 0.296 41.166 40.800 0.117 0.000 0.935 153 D HN 0.301 nan 8.370 nan 0.000 0.521 154 Y N -0.394 119.707 120.300 -0.333 0.000 3.032 154 Y HA 0.324 4.878 4.550 0.006 0.000 0.232 154 Y C 1.923 177.582 175.900 -0.401 0.000 1.099 154 Y CA 0.553 58.419 58.100 -0.389 0.000 1.328 154 Y CB -0.152 37.958 38.460 -0.583 0.000 1.432 154 Y HN -0.147 nan 8.280 nan 0.000 0.433 155 A N 0.904 123.399 122.820 -0.542 0.000 1.908 155 A HA -0.160 4.164 4.320 0.007 0.000 0.218 155 A C 1.788 179.292 177.584 -0.133 0.000 1.181 155 A CA 2.234 54.123 52.037 -0.247 0.000 0.627 155 A CB -0.569 18.319 19.000 -0.187 0.000 0.818 155 A HN 0.673 nan 8.150 nan 0.000 0.445 156 E N -0.596 119.514 120.200 -0.150 0.000 2.008 156 E HA -0.096 4.257 4.350 0.007 0.000 0.191 156 E C -0.588 175.948 176.600 -0.107 0.000 0.986 156 E CA 1.025 57.365 56.400 -0.100 0.000 0.807 156 E CB -0.714 28.943 29.700 -0.072 0.000 0.766 156 E HN 0.474 nan 8.360 nan 0.000 0.450 157 P HA -0.174 nan 4.420 nan 0.000 0.220 157 P C 1.278 178.516 177.300 -0.104 0.000 1.148 157 P CA 1.065 64.111 63.100 -0.091 0.000 0.803 157 P CB -0.052 31.607 31.700 -0.069 0.000 0.782 158 F N 3.009 122.724 119.950 -0.393 0.000 2.039 158 F HA -0.026 4.505 4.527 0.006 0.000 0.294 158 F C -0.941 174.748 175.800 -0.185 0.000 1.130 158 F CA 1.561 59.315 58.000 -0.410 0.000 1.189 158 F CB -1.932 36.529 39.000 -0.899 0.000 0.983 158 F HN -0.041 nan 8.300 nan 0.000 0.471 159 P HA -0.080 nan 4.420 nan 0.000 0.219 159 P C 2.120 179.309 177.300 -0.186 0.000 1.150 159 P CA 1.787 64.646 63.100 -0.402 0.000 0.814 159 P CB -0.149 31.443 31.700 -0.179 0.000 0.787 160 I N -0.551 119.949 120.570 -0.116 0.000 2.252 160 I HA -0.186 3.988 4.170 0.007 0.000 0.245 160 I C 2.573 178.693 176.117 0.005 0.000 1.102 160 I CA 1.362 62.645 61.300 -0.029 0.000 1.385 160 I CB -0.417 37.562 38.000 -0.035 0.000 1.064 160 I HN -0.155 nan 8.210 nan 0.000 0.414 161 R N 0.618 121.089 120.500 -0.047 0.000 2.115 161 R HA -0.084 4.260 4.340 0.007 0.000 0.230 161 R C 2.308 178.577 176.300 -0.051 0.000 1.111 161 R CA 1.204 57.285 56.100 -0.032 0.000 0.976 161 R CB -0.297 29.986 30.300 -0.028 0.000 0.870 161 R HN 0.333 nan 8.270 nan 0.000 0.445 162 I N -0.040 120.464 120.570 -0.111 0.000 2.163 162 I HA -0.313 3.861 4.170 0.007 0.000 0.243 162 I C 2.146 178.225 176.117 -0.064 0.000 1.085 162 I CA 1.374 62.602 61.300 -0.120 0.000 1.347 162 I CB -0.253 37.605 38.000 -0.236 0.000 1.044 162 I HN 0.085 nan 8.210 nan 0.000 0.408 163 F N 1.039 120.914 119.950 -0.126 0.000 2.134 163 F HA -0.250 4.281 4.527 0.007 0.000 0.299 163 F C 2.489 178.255 175.800 -0.056 0.000 1.097 163 F CA 1.586 59.535 58.000 -0.086 0.000 1.264 163 F CB -0.111 38.837 39.000 -0.085 0.000 1.001 163 F HN -0.063 nan 8.300 nan 0.000 0.479 164 M N -0.383 119.212 119.600 -0.009 0.000 2.159 164 M HA -0.139 4.345 4.480 0.007 0.000 0.263 164 M C 2.277 178.492 176.300 -0.141 0.000 1.063 164 M CA 1.189 56.456 55.300 -0.056 0.000 1.110 164 M CB -1.496 31.129 32.600 0.042 0.000 1.374 164 M HN 0.369 nan 8.290 nan 0.000 0.411 165 L N 0.959 122.109 121.223 -0.123 0.000 1.994 165 L HA -0.171 4.173 4.340 0.007 0.000 0.208 165 L C 2.311 179.080 176.870 -0.170 0.000 1.071 165 L CA 1.557 56.329 54.840 -0.113 0.000 0.745 165 L CB -1.032 40.979 42.059 -0.080 0.000 0.892 165 L HN 0.234 nan 8.230 nan 0.000 0.431 166 L N 0.286 121.360 121.223 -0.247 0.000 2.042 166 L HA -0.113 4.231 4.340 0.007 0.000 0.210 166 L C 2.250 178.917 176.870 -0.338 0.000 1.076 166 L CA 2.233 56.903 54.840 -0.283 0.000 0.749 166 L CB -1.107 40.748 42.059 -0.339 0.000 0.893 166 L HN 0.312 nan 8.230 nan 0.000 0.432 167 A N -1.127 121.389 122.820 -0.506 0.000 2.251 167 A HA 0.395 4.719 4.320 0.007 0.000 0.209 167 A C 1.631 179.108 177.584 -0.178 0.000 1.187 167 A CA 0.527 52.323 52.037 -0.402 0.000 0.823 167 A CB -0.988 17.657 19.000 -0.592 0.000 0.846 167 A HN 0.930 nan 8.150 nan 0.000 0.486 168 G N -0.548 108.165 108.800 -0.145 0.000 2.273 168 G HA2 -0.222 3.742 3.960 0.007 0.000 0.280 168 G HA3 -0.222 3.742 3.960 0.007 0.000 0.280 168 G C -0.105 174.778 174.900 -0.027 0.000 1.047 168 G CA 0.625 45.683 45.100 -0.071 0.000 0.869 168 G HN 0.492 nan 8.290 nan 0.000 0.502 169 L N 0.149 121.366 121.223 -0.011 0.000 2.334 169 L HA 0.518 4.862 4.340 0.007 0.000 0.276 169 L C -1.872 175.036 176.870 0.064 0.000 1.014 169 L CA -2.575 52.306 54.840 0.069 0.000 0.815 169 L CB 1.861 44.012 42.059 0.153 0.000 1.268 169 L HN -0.118 nan 8.230 nan 0.000 0.428 170 P HA 0.084 nan 4.420 nan 0.000 0.271 170 P C 0.080 177.419 177.300 0.065 0.000 1.216 170 P CA -0.143 62.995 63.100 0.062 0.000 0.771 170 P CB 0.682 32.422 31.700 0.067 0.000 0.864 171 E N 1.932 122.157 120.200 0.041 0.000 2.209 171 E HA -0.234 4.120 4.350 0.007 0.000 0.196 171 E C 1.419 178.043 176.600 0.040 0.000 0.993 171 E CA 1.177 57.598 56.400 0.036 0.000 0.819 171 E CB 0.049 29.762 29.700 0.022 0.000 0.745 171 E HN 0.683 nan 8.360 nan 0.000 0.477 172 E N 0.773 121.000 120.200 0.044 0.000 2.409 172 E HA -0.169 4.185 4.350 0.007 0.000 0.198 172 E C 0.730 177.366 176.600 0.060 0.000 1.024 172 E CA 0.834 57.260 56.400 0.043 0.000 0.861 172 E CB 0.083 29.804 29.700 0.036 0.000 0.788 172 E HN 0.108 nan 8.360 nan 0.000 0.521 173 D N 0.783 121.232 120.400 0.083 0.000 2.349 173 D HA 0.087 4.730 4.640 0.007 0.000 0.215 173 D C 1.707 178.040 176.300 0.054 0.000 1.016 173 D CA 0.163 54.226 54.000 0.104 0.000 0.870 173 D CB 0.051 40.960 40.800 0.181 0.000 0.917 173 D HN 0.300 nan 8.370 nan 0.000 0.524 174 I N 1.448 122.042 120.570 0.040 0.000 2.163 174 I HA -0.222 3.952 4.170 0.007 0.000 0.243 174 I C -0.593 175.535 176.117 0.019 0.000 1.085 174 I CA 1.257 62.566 61.300 0.015 0.000 1.347 174 I CB -1.232 36.776 38.000 0.014 0.000 1.044 174 I HN 0.009 nan 8.210 nan 0.000 0.408 175 P HA -0.218 nan 4.420 nan 0.000 0.216 175 P C 1.461 178.818 177.300 0.095 0.000 1.153 175 P CA 1.677 64.812 63.100 0.058 0.000 0.858 175 P CB -0.080 31.651 31.700 0.052 0.000 0.789 176 H N -0.488 118.579 119.070 -0.004 0.000 2.326 176 H HA -0.024 4.536 4.556 0.007 0.000 0.301 176 H C 1.824 177.142 175.328 -0.016 0.000 1.081 176 H CA 1.451 57.500 56.048 0.002 0.000 1.334 176 H CB -1.008 28.743 29.762 -0.019 0.000 1.385 176 H HN -0.055 nan 8.280 nan 0.000 0.504 177 L N -0.085 121.030 121.223 -0.180 0.000 2.083 177 L HA -0.138 4.206 4.340 0.007 0.000 0.209 177 L C 2.510 179.256 176.870 -0.206 0.000 1.083 177 L CA 1.571 56.229 54.840 -0.304 0.000 0.752 177 L CB -0.407 41.479 42.059 -0.288 0.000 0.899 177 L HN 0.218 nan 8.230 nan 0.000 0.433 178 K N -0.062 120.272 120.400 -0.109 0.000 2.097 178 K HA -0.234 4.090 4.320 0.007 0.000 0.205 178 K C 2.100 178.653 176.600 -0.078 0.000 1.050 178 K CA 1.465 57.702 56.287 -0.083 0.000 0.938 178 K CB -0.618 31.859 32.500 -0.037 0.000 0.718 178 K HN 0.193 nan 8.250 nan 0.000 0.442 179 Y N 0.872 121.093 120.300 -0.131 0.000 2.128 179 Y HA -0.179 4.375 4.550 0.006 0.000 0.284 179 Y C 1.664 177.471 175.900 -0.154 0.000 1.154 179 Y CA 2.010 60.039 58.100 -0.117 0.000 1.149 179 Y CB -0.226 38.177 38.460 -0.095 0.000 0.976 179 Y HN 0.015 nan 8.280 nan 0.000 0.505 180 L N -0.485 120.597 121.223 -0.234 0.000 2.017 180 L HA -0.251 4.093 4.340 0.007 0.000 0.208 180 L C 2.632 179.321 176.870 -0.301 0.000 1.073 180 L CA 2.052 56.711 54.840 -0.300 0.000 0.745 180 L CB -1.316 40.554 42.059 -0.315 0.000 0.894 180 L HN 0.400 nan 8.230 nan 0.000 0.432 181 T N -3.680 110.728 114.554 -0.244 0.000 2.746 181 T HA -0.202 4.152 4.350 0.007 0.000 0.267 181 T C 1.474 176.086 174.700 -0.146 0.000 1.039 181 T CA 1.500 63.495 62.100 -0.174 0.000 1.142 181 T CB -0.450 68.326 68.868 -0.153 0.000 0.866 181 T HN 0.186 nan 8.240 nan 0.000 0.444 182 D N 1.127 121.409 120.400 -0.197 0.000 2.218 182 D HA -0.049 4.595 4.640 0.007 0.000 0.204 182 D C 2.360 178.543 176.300 -0.195 0.000 0.976 182 D CA 0.679 54.577 54.000 -0.169 0.000 0.853 182 D CB -0.259 40.424 40.800 -0.195 0.000 0.939 182 D HN 0.379 nan 8.370 nan 0.000 0.481 183 Q N -0.568 119.041 119.800 -0.319 0.000 2.369 183 Q HA 0.073 4.417 4.340 0.007 0.000 0.206 183 Q C 1.948 177.887 176.000 -0.102 0.000 0.963 183 Q CA 0.449 56.097 55.803 -0.258 0.000 0.894 183 Q CB -0.133 28.403 28.738 -0.337 0.000 0.965 183 Q HN 0.444 nan 8.270 nan 0.000 0.475 184 M N -0.336 119.224 119.600 -0.065 0.000 2.506 184 M HA -0.038 4.446 4.480 0.007 0.000 0.260 184 M C 1.537 178.091 176.300 0.424 0.000 1.104 184 M CA 1.436 56.825 55.300 0.148 0.000 1.112 184 M CB 0.195 32.806 32.600 0.018 0.000 1.401 184 M HN 0.226 nan 8.290 nan 0.000 0.473 185 T N -2.927 111.764 114.554 0.227 0.000 3.019 185 T HA 0.226 4.580 4.350 0.007 0.000 0.247 185 T C 1.036 175.877 174.700 0.235 0.000 0.992 185 T CA -0.268 61.960 62.100 0.214 0.000 1.036 185 T CB 0.276 69.226 68.868 0.137 0.000 1.063 185 T HN 0.224 nan 8.240 nan 0.000 0.476 186 R N 2.218 122.805 120.500 0.146 0.000 2.638 186 R HA 0.321 4.665 4.340 0.007 0.000 0.261 186 R C -2.992 173.318 176.300 0.016 0.000 1.515 186 R CA -1.573 54.615 56.100 0.146 0.000 1.623 186 R CB 1.219 31.587 30.300 0.113 0.000 1.347 186 R HN 0.346 nan 8.270 nan 0.000 0.705 187 P HA -0.053 nan 4.420 nan 0.000 0.264 187 P C -0.130 177.120 177.300 -0.083 0.000 1.193 187 P CA 0.276 63.312 63.100 -0.107 0.000 0.763 187 P CB 0.813 32.428 31.700 -0.142 0.000 0.810 188 D N 1.845 122.209 120.400 -0.060 0.000 2.355 188 D HA 0.021 4.665 4.640 0.007 0.000 0.218 188 D C 1.409 177.707 176.300 -0.004 0.000 1.004 188 D CA 0.794 54.790 54.000 -0.008 0.000 0.880 188 D CB -0.427 40.400 40.800 0.045 0.000 0.911 188 D HN 0.613 nan 8.370 nan 0.000 0.528 189 G N -0.074 108.712 108.800 -0.023 0.000 2.213 189 G HA2 -0.343 3.621 3.960 0.007 0.000 0.226 189 G HA3 -0.343 3.621 3.960 0.007 0.000 0.226 189 G C 1.240 176.146 174.900 0.010 0.000 0.992 189 G CA 0.704 45.794 45.100 -0.017 0.000 0.632 189 G HN 0.665 nan 8.290 nan 0.000 0.511 190 S N -0.428 115.297 115.700 0.041 0.000 2.453 190 S HA 0.454 4.928 4.470 0.007 0.000 0.231 190 S C 0.959 175.594 174.600 0.058 0.000 1.005 190 S CA 1.253 59.492 58.200 0.065 0.000 0.949 190 S CB -0.045 63.226 63.200 0.119 0.000 0.774 190 S HN 0.598 nan 8.310 nan 0.000 0.510 191 M N 2.098 121.720 119.600 0.037 0.000 2.378 191 M HA 0.331 4.814 4.480 0.007 0.000 0.289 191 M C -0.485 175.813 176.300 -0.004 0.000 1.136 191 M CA -0.629 54.683 55.300 0.020 0.000 0.917 191 M CB 2.494 35.106 32.600 0.020 0.000 1.669 191 M HN 0.164 nan 8.290 nan 0.000 0.461 192 T N -1.270 113.290 114.554 0.011 0.000 2.802 192 T HA 0.193 4.547 4.350 0.007 0.000 0.305 192 T C 0.785 175.513 174.700 0.047 0.000 1.053 192 T CA -0.308 61.815 62.100 0.039 0.000 1.058 192 T CB 0.828 69.729 68.868 0.054 0.000 0.988 192 T HN 0.603 nan 8.240 nan 0.000 0.539 193 F N 1.481 121.415 119.950 -0.027 0.000 2.095 193 F HA -0.030 4.501 4.527 0.007 0.000 0.298 193 F C 2.596 178.352 175.800 -0.073 0.000 1.104 193 F CA 1.924 59.907 58.000 -0.029 0.000 1.232 193 F CB -0.878 38.134 39.000 0.019 0.000 0.987 193 F HN 0.749 nan 8.300 nan 0.000 0.475 194 A N 0.017 122.966 122.820 0.214 0.000 1.908 194 A HA -0.236 4.088 4.320 0.007 0.000 0.218 194 A C 2.064 179.624 177.584 -0.040 0.000 1.181 194 A CA 2.024 54.120 52.037 0.099 0.000 0.627 194 A CB -0.911 18.148 19.000 0.099 0.000 0.818 194 A HN 0.581 nan 8.150 nan 0.000 0.445 195 E N -0.351 119.829 120.200 -0.032 0.000 2.077 195 E HA -0.076 4.278 4.350 0.007 0.000 0.193 195 E C 2.342 178.879 176.600 -0.105 0.000 0.989 195 E CA 0.948 57.323 56.400 -0.042 0.000 0.800 195 E CB -0.299 29.396 29.700 -0.008 0.000 0.746 195 E HN 0.620 nan 8.360 nan 0.000 0.452 196 A N 1.967 124.676 122.820 -0.185 0.000 1.902 196 A HA -0.262 4.061 4.320 0.007 0.000 0.217 196 A C 2.089 179.459 177.584 -0.357 0.000 1.181 196 A CA 1.820 53.700 52.037 -0.263 0.000 0.623 196 A CB -0.483 18.310 19.000 -0.344 0.000 0.818 196 A HN 0.133 nan 8.150 nan 0.000 0.443 197 K N -0.565 119.524 120.400 -0.519 0.000 2.009 197 K HA -0.226 4.098 4.320 0.007 0.000 0.210 197 K C 1.752 178.050 176.600 -0.504 0.000 1.049 197 K CA 1.766 57.672 56.287 -0.636 0.000 0.929 197 K CB -0.229 31.898 32.500 -0.621 0.000 0.714 197 K HN 0.330 nan 8.250 nan 0.000 0.440 198 E N 0.420 120.480 120.200 -0.234 0.000 2.110 198 E HA -0.141 4.213 4.350 0.007 0.000 0.193 198 E C 1.967 178.573 176.600 0.009 0.000 0.988 198 E CA 1.208 57.581 56.400 -0.045 0.000 0.804 198 E CB -0.288 29.422 29.700 0.016 0.000 0.745 198 E HN 0.497 nan 8.360 nan 0.000 0.458 199 A N 0.988 123.791 122.820 -0.028 0.000 1.933 199 A HA -0.144 4.180 4.320 0.007 0.000 0.218 199 A C 2.239 179.870 177.584 0.079 0.000 1.175 199 A CA 1.144 53.211 52.037 0.050 0.000 0.628 199 A CB -0.518 18.506 19.000 0.041 0.000 0.814 199 A HN 0.246 nan 8.150 nan 0.000 0.444 200 L N -1.548 119.645 121.223 -0.049 0.000 2.056 200 L HA -0.112 4.232 4.340 0.007 0.000 0.207 200 L C 2.248 179.248 176.870 0.216 0.000 1.078 200 L CA 1.804 56.642 54.840 -0.003 0.000 0.749 200 L CB -0.736 41.231 42.059 -0.153 0.000 0.901 200 L HN 0.451 nan 8.230 nan 0.000 0.433 201 Y N -0.310 120.050 120.300 0.100 0.000 2.242 201 Y HA -0.207 4.347 4.550 0.007 0.000 0.291 201 Y C 2.530 178.492 175.900 0.102 0.000 1.137 201 Y CA 1.103 59.262 58.100 0.097 0.000 1.181 201 Y CB -1.101 37.396 38.460 0.061 0.000 0.989 201 Y HN 0.386 nan 8.280 nan 0.000 0.527 202 D N -1.043 119.515 120.400 0.264 0.000 2.123 202 D HA -0.263 4.381 4.640 0.007 0.000 0.196 202 D C 2.165 178.582 176.300 0.195 0.000 0.992 202 D CA 1.227 55.340 54.000 0.187 0.000 0.833 202 D CB -0.403 40.493 40.800 0.160 0.000 0.954 202 D HN 0.331 nan 8.370 nan 0.000 0.455 203 Y N 0.472 120.853 120.300 0.135 0.000 2.114 203 Y HA -0.115 4.439 4.550 0.007 0.000 0.284 203 Y C 2.012 177.974 175.900 0.103 0.000 1.143 203 Y CA 1.600 59.775 58.100 0.124 0.000 1.135 203 Y CB -0.248 38.307 38.460 0.157 0.000 0.980 203 Y HN 0.020 nan 8.280 nan 0.000 0.499 204 L N -0.703 120.672 121.223 0.253 0.000 2.109 204 L HA -0.156 4.188 4.340 0.007 0.000 0.207 204 L C 2.383 179.272 176.870 0.032 0.000 1.086 204 L CA 0.853 55.782 54.840 0.148 0.000 0.760 204 L CB -0.466 41.743 42.059 0.250 0.000 0.910 204 L HN 0.271 nan 8.230 nan 0.000 0.437 205 I N 0.289 120.887 120.570 0.046 0.000 2.113 205 I HA -0.273 3.901 4.170 0.007 0.000 0.242 205 I C -0.348 175.752 176.117 -0.028 0.000 1.064 205 I CA 1.895 63.195 61.300 0.001 0.000 1.320 205 I CB -1.220 36.789 38.000 0.014 0.000 1.028 205 I HN 0.226 nan 8.210 nan 0.000 0.406 206 P HA -0.116 nan 4.420 nan 0.000 0.217 206 P C 1.795 179.051 177.300 -0.074 0.000 1.150 206 P CA 1.532 64.595 63.100 -0.060 0.000 0.832 206 P CB -0.037 31.616 31.700 -0.078 0.000 0.787 207 I N -1.386 119.121 120.570 -0.104 0.000 2.353 207 I HA -0.174 4.000 4.170 0.007 0.000 0.248 207 I C 2.280 178.367 176.117 -0.050 0.000 1.119 207 I CA 1.174 62.415 61.300 -0.098 0.000 1.417 207 I CB -0.461 37.451 38.000 -0.146 0.000 1.078 207 I HN -0.142 nan 8.210 nan 0.000 0.421 208 I N 0.612 121.162 120.570 -0.033 0.000 2.226 208 I HA -0.273 3.901 4.170 0.007 0.000 0.245 208 I C 2.610 178.714 176.117 -0.023 0.000 1.100 208 I CA 1.290 62.579 61.300 -0.019 0.000 1.374 208 I CB -0.211 37.782 38.000 -0.013 0.000 1.057 208 I HN 0.197 nan 8.210 nan 0.000 0.413 209 E N 0.895 121.078 120.200 -0.027 0.000 2.106 209 E HA -0.271 4.083 4.350 0.007 0.000 0.192 209 E C 2.071 178.656 176.600 -0.025 0.000 0.984 209 E CA 1.343 57.729 56.400 -0.024 0.000 0.806 209 E CB -0.187 29.499 29.700 -0.023 0.000 0.750 209 E HN 0.410 nan 8.360 nan 0.000 0.458 210 Q N -0.055 119.726 119.800 -0.031 0.000 2.096 210 Q HA -0.159 4.185 4.340 0.007 0.000 0.204 210 Q C 1.875 177.860 176.000 -0.025 0.000 0.982 210 Q CA 1.666 57.451 55.803 -0.030 0.000 0.850 210 Q CB 0.010 28.724 28.738 -0.039 0.000 0.901 210 Q HN 0.165 nan 8.270 nan 0.000 0.422 211 R N -0.854 119.631 120.500 -0.025 0.000 2.276 211 R HA 0.092 4.436 4.340 0.007 0.000 0.196 211 R C 2.060 178.350 176.300 -0.016 0.000 0.961 211 R CA 0.249 56.336 56.100 -0.020 0.000 1.024 211 R CB 0.211 30.499 30.300 -0.020 0.000 0.940 211 R HN 0.154 nan 8.270 nan 0.000 0.480 212 R N 0.009 120.501 120.500 -0.015 0.000 2.127 212 R HA 0.007 4.351 4.340 0.007 0.000 0.217 212 R C 1.978 178.271 176.300 -0.012 0.000 1.074 212 R CA 0.710 56.803 56.100 -0.011 0.000 0.991 212 R CB 0.178 30.472 30.300 -0.010 0.000 0.895 212 R HN 0.103 nan 8.270 nan 0.000 0.450 213 Q N 0.635 120.426 119.800 -0.014 0.000 2.083 213 Q HA 0.002 4.346 4.340 0.007 0.000 0.198 213 Q C 0.206 176.198 176.000 -0.013 0.000 0.969 213 Q CA 1.337 57.132 55.803 -0.013 0.000 0.838 213 Q CB 0.377 29.106 28.738 -0.015 0.000 0.900 213 Q HN 0.139 nan 8.270 nan 0.000 0.436 214 K N 0.902 121.293 120.400 -0.015 0.000 2.687 214 K HA 0.344 4.668 4.320 0.007 0.000 0.197 214 K C -2.622 173.968 176.600 -0.016 0.000 1.049 214 K CA -1.497 54.781 56.287 -0.015 0.000 1.030 214 K CB 1.818 34.309 32.500 -0.016 0.000 1.261 214 K HN -0.058 nan 8.250 nan 0.000 0.565 215 P HA 0.012 nan 4.420 nan 0.000 0.268 215 P C 0.180 177.470 177.300 -0.017 0.000 1.204 215 P CA 0.005 63.096 63.100 -0.015 0.000 0.768 215 P CB 1.087 32.780 31.700 -0.013 0.000 0.842 216 G N 0.789 109.577 108.800 -0.020 0.000 2.736 216 G HA2 0.433 4.397 3.960 0.007 0.000 0.229 216 G HA3 0.433 4.397 3.960 0.007 0.000 0.229 216 G C 0.403 175.289 174.900 -0.023 0.000 1.380 216 G CA -0.225 44.862 45.100 -0.022 0.000 1.040 216 G HN 0.433 nan 8.290 nan 0.000 0.568 217 T N -1.626 112.911 114.554 -0.027 0.000 3.054 217 T HA 0.184 4.538 4.350 0.007 0.000 0.255 217 T C 0.470 175.146 174.700 -0.039 0.000 1.035 217 T CA 0.285 62.368 62.100 -0.029 0.000 0.941 217 T CB -0.248 68.604 68.868 -0.027 0.000 1.026 217 T HN 0.590 nan 8.240 nan 0.000 0.533 218 D N 1.162 121.534 120.400 -0.047 0.000 2.371 218 D HA 0.298 4.942 4.640 0.007 0.000 0.242 218 D C 1.433 177.693 176.300 -0.066 0.000 1.218 218 D CA -0.094 53.865 54.000 -0.068 0.000 0.945 218 D CB 1.394 42.151 40.800 -0.072 0.000 1.137 218 D HN 0.104 nan 8.370 nan 0.000 0.464 219 A N 1.255 124.016 122.820 -0.098 0.000 1.972 219 A HA -0.138 4.186 4.320 0.007 0.000 0.219 219 A C 2.357 179.918 177.584 -0.038 0.000 1.169 219 A CA 1.008 53.000 52.037 -0.076 0.000 0.635 219 A CB -0.702 18.224 19.000 -0.124 0.000 0.810 219 A HN 0.668 nan 8.150 nan 0.000 0.446 220 I N -0.550 119.996 120.570 -0.039 0.000 2.252 220 I HA -0.196 3.978 4.170 0.007 0.000 0.245 220 I C 2.662 178.775 176.117 -0.006 0.000 1.102 220 I CA 1.331 62.629 61.300 -0.005 0.000 1.385 220 I CB -0.361 37.643 38.000 0.007 0.000 1.064 220 I HN 0.219 nan 8.210 nan 0.000 0.414 221 S N 1.047 116.737 115.700 -0.017 0.000 2.370 221 S HA -0.153 4.321 4.470 0.007 0.000 0.226 221 S C 2.014 176.608 174.600 -0.009 0.000 1.033 221 S CA 1.413 59.605 58.200 -0.014 0.000 1.011 221 S CB -0.355 62.833 63.200 -0.020 0.000 0.852 221 S HN 0.323 nan 8.310 nan 0.000 0.457 222 I N 0.958 121.521 120.570 -0.011 0.000 2.226 222 I HA -0.144 4.030 4.170 0.007 0.000 0.245 222 I C 2.190 178.311 176.117 0.007 0.000 1.100 222 I CA 0.872 62.169 61.300 -0.005 0.000 1.374 222 I CB -0.473 37.522 38.000 -0.010 0.000 1.057 222 I HN 0.143 nan 8.210 nan 0.000 0.413 223 V N 1.019 120.942 119.914 0.015 0.000 2.295 223 V HA -0.277 3.847 4.120 0.007 0.000 0.246 223 V C 2.682 178.794 176.094 0.031 0.000 1.049 223 V CA 2.038 64.357 62.300 0.032 0.000 1.024 223 V CB -0.986 30.862 31.823 0.041 0.000 0.648 223 V HN 0.501 nan 8.190 nan 0.000 0.447 224 A N -0.040 122.791 122.820 0.019 0.000 2.019 224 A HA -0.148 4.175 4.320 0.007 0.000 0.219 224 A C 1.786 179.377 177.584 0.011 0.000 1.164 224 A CA 1.620 53.665 52.037 0.014 0.000 0.644 224 A CB -0.414 18.588 19.000 0.004 0.000 0.805 224 A HN 0.627 nan 8.150 nan 0.000 0.449 225 N N -0.115 118.589 118.700 0.008 0.000 2.214 225 N HA 0.109 4.853 4.740 0.007 0.000 0.214 225 N C 0.712 176.225 175.510 0.005 0.000 1.132 225 N CA 0.535 53.587 53.050 0.003 0.000 0.856 225 N CB 0.572 39.058 38.487 -0.003 0.000 1.020 225 N HN 0.394 nan 8.380 nan 0.000 0.509 226 G N 0.208 109.016 108.800 0.013 0.000 2.599 226 G HA2 0.244 4.208 3.960 0.007 0.000 0.264 226 G HA3 0.244 4.208 3.960 0.007 0.000 0.264 226 G C 0.005 174.907 174.900 0.004 0.000 1.200 226 G CA -0.187 44.919 45.100 0.010 0.000 0.896 226 G HN -0.019 nan 8.290 nan 0.000 0.536 227 Q N -1.091 118.702 119.800 -0.011 0.000 2.306 227 Q HA 0.487 4.831 4.340 0.007 0.000 0.265 227 Q C -0.596 175.368 176.000 -0.060 0.000 1.022 227 Q CA -0.844 54.940 55.803 -0.031 0.000 0.853 227 Q CB 2.324 31.041 28.738 -0.035 0.000 1.327 227 Q HN 0.545 nan 8.270 nan 0.000 0.449 228 V N 1.314 121.164 119.914 -0.107 0.000 2.443 228 V HA 0.370 4.494 4.120 0.007 0.000 0.293 228 V C -0.532 175.444 176.094 -0.197 0.000 1.021 228 V CA -0.621 61.550 62.300 -0.215 0.000 0.848 228 V CB 1.154 32.714 31.823 -0.439 0.000 0.998 228 V HN 0.797 nan 8.190 nan 0.000 0.424 229 N N 4.692 123.291 118.700 -0.168 0.000 2.702 229 N HA -0.188 4.556 4.740 0.007 0.000 0.255 229 N C 1.231 176.687 175.510 -0.089 0.000 0.983 229 N CA 2.076 55.053 53.050 -0.122 0.000 0.768 229 N CB -1.177 37.229 38.487 -0.135 0.000 0.918 229 N HN 2.040 nan 8.380 nan 0.000 0.540 230 G N -1.828 106.928 108.800 -0.074 0.000 2.179 230 G HA2 -0.368 3.596 3.960 0.007 0.000 0.260 230 G HA3 -0.368 3.596 3.960 0.007 0.000 0.260 230 G C 0.061 174.934 174.900 -0.045 0.000 0.977 230 G CA 0.739 45.808 45.100 -0.052 0.000 0.641 230 G HN 0.884 nan 8.290 nan 0.000 0.533 231 R N -0.631 119.836 120.500 -0.054 0.000 2.854 231 R HA 0.789 5.132 4.340 0.007 0.000 0.271 231 R C -3.255 173.026 176.300 -0.032 0.000 0.996 231 R CA -2.619 53.458 56.100 -0.038 0.000 0.961 231 R CB 0.521 30.799 30.300 -0.037 0.000 1.182 231 R HN 0.064 nan 8.270 nan 0.000 0.479 232 P HA 0.072 nan 4.420 nan 0.000 0.271 232 P C -0.287 177.021 177.300 0.012 0.000 1.216 232 P CA -0.269 62.829 63.100 -0.004 0.000 0.771 232 P CB 0.516 32.216 31.700 0.000 0.000 0.864 233 I N 2.501 123.088 120.570 0.028 0.000 2.754 233 I HA 0.043 4.217 4.170 0.007 0.000 0.285 233 I C 0.813 176.964 176.117 0.056 0.000 1.166 233 I CA 0.258 61.602 61.300 0.072 0.000 1.417 233 I CB 0.691 38.748 38.000 0.095 0.000 1.382 233 I HN 0.410 nan 8.210 nan 0.000 0.588 234 T N 2.171 116.767 114.554 0.070 0.000 2.874 234 T HA 0.102 4.456 4.350 0.007 0.000 0.281 234 T C 1.039 175.750 174.700 0.018 0.000 0.994 234 T CA -0.159 61.963 62.100 0.036 0.000 1.015 234 T CB 1.627 70.515 68.868 0.033 0.000 1.028 234 T HN 0.669 nan 8.240 nan 0.000 0.523 235 S N -0.068 115.630 115.700 -0.002 0.000 2.400 235 S HA -0.162 4.312 4.470 0.007 0.000 0.232 235 S C 1.579 176.150 174.600 -0.048 0.000 1.025 235 S CA 1.820 60.007 58.200 -0.020 0.000 0.993 235 S CB -0.817 62.369 63.200 -0.024 0.000 0.808 235 S HN 0.873 nan 8.310 nan 0.000 0.478 236 D N 0.131 120.498 120.400 -0.054 0.000 2.162 236 D HA 0.008 4.652 4.640 0.007 0.000 0.203 236 D C 2.068 178.307 176.300 -0.102 0.000 0.967 236 D CA 0.908 54.847 54.000 -0.101 0.000 0.840 236 D CB -0.002 40.745 40.800 -0.089 0.000 0.972 236 D HN 0.516 nan 8.370 nan 0.000 0.482 237 E N 0.012 120.186 120.200 -0.044 0.000 2.077 237 E HA -0.159 4.194 4.350 0.007 0.000 0.193 237 E C 2.082 178.662 176.600 -0.032 0.000 0.989 237 E CA 0.972 57.346 56.400 -0.044 0.000 0.800 237 E CB -0.104 29.643 29.700 0.077 0.000 0.746 237 E HN 0.282 nan 8.360 nan 0.000 0.452 238 A N 1.701 124.521 122.820 0.000 0.000 1.902 238 A HA -0.252 4.072 4.320 0.007 0.000 0.217 238 A C 2.069 179.643 177.584 -0.016 0.000 1.181 238 A CA 1.646 53.690 52.037 0.011 0.000 0.623 238 A CB -0.413 18.596 19.000 0.014 0.000 0.818 238 A HN 0.072 nan 8.150 nan 0.000 0.443 239 K N -0.350 120.007 120.400 -0.071 0.000 2.057 239 K HA -0.164 4.160 4.320 0.007 0.000 0.207 239 K C 2.205 178.760 176.600 -0.075 0.000 1.049 239 K CA 1.559 57.773 56.287 -0.121 0.000 0.931 239 K CB -0.176 32.144 32.500 -0.300 0.000 0.714 239 K HN 0.452 nan 8.250 nan 0.000 0.440 240 R N 0.011 120.453 120.500 -0.096 0.000 2.148 240 R HA -0.047 4.297 4.340 0.007 0.000 0.223 240 R C 2.341 178.705 176.300 0.108 0.000 1.088 240 R CA 1.387 57.541 56.100 0.090 0.000 0.985 240 R CB -0.151 30.149 30.300 0.000 0.000 0.880 240 R HN 0.334 nan 8.270 nan 0.000 0.451 241 M N -0.275 119.330 119.600 0.009 0.000 2.193 241 M HA -0.118 4.366 4.480 0.007 0.000 0.265 241 M C 1.854 178.142 176.300 -0.019 0.000 1.071 241 M CA 1.502 56.799 55.300 -0.005 0.000 1.140 241 M CB 0.035 32.648 32.600 0.022 0.000 1.369 241 M HN 0.183 nan 8.290 nan 0.000 0.423 242 C N 0.857 120.170 119.300 0.022 0.000 2.425 242 C HA -0.054 4.410 4.460 0.007 0.000 0.277 242 C C 2.766 177.752 174.990 -0.007 0.000 1.280 242 C CA 0.993 60.040 59.018 0.048 0.000 1.744 242 C CB -1.956 25.835 27.740 0.085 0.000 1.989 242 C HN 0.826 nan 8.230 nan 0.000 0.491 243 G N 0.392 109.183 108.800 -0.015 0.000 2.440 243 G HA2 -0.219 3.745 3.960 0.007 0.000 0.218 243 G HA3 -0.219 3.745 3.960 0.007 0.000 0.218 243 G C 1.510 175.919 174.900 -0.818 0.000 1.154 243 G CA 1.034 46.006 45.100 -0.212 0.000 0.767 243 G HN 0.468 nan 8.290 nan 0.000 0.552 244 L N 0.550 121.192 121.223 -0.969 0.000 2.046 244 L HA 0.099 4.443 4.340 0.007 0.000 0.208 244 L C 2.708 179.338 176.870 -0.398 0.000 1.077 244 L CA 1.337 55.661 54.840 -0.860 0.000 0.747 244 L CB -0.470 41.337 42.059 -0.420 0.000 0.896 244 L HN 0.219 nan 8.230 nan 0.000 0.432 245 L N -1.288 119.807 121.223 -0.212 0.000 2.079 245 L HA -0.253 4.091 4.340 0.007 0.000 0.210 245 L C 2.561 179.215 176.870 -0.360 0.000 1.081 245 L CA 1.276 56.065 54.840 -0.084 0.000 0.752 245 L CB -0.580 41.581 42.059 0.171 0.000 0.896 245 L HN 0.317 nan 8.230 nan 0.000 0.433 246 L N -0.863 120.176 121.223 -0.306 0.000 2.141 246 L HA -0.177 4.167 4.340 0.007 0.000 0.209 246 L C 2.402 178.970 176.870 -0.503 0.000 1.094 246 L CA 0.672 55.218 54.840 -0.490 0.000 0.763 246 L CB -0.081 41.890 42.059 -0.146 0.000 0.908 246 L HN 0.072 nan 8.230 nan 0.000 0.437 247 V N -0.562 119.119 119.914 -0.388 0.000 2.323 247 V HA -0.159 3.965 4.120 0.007 0.000 0.244 247 V C 2.574 178.528 176.094 -0.233 0.000 1.041 247 V CA 1.831 63.979 62.300 -0.253 0.000 1.025 247 V CB -1.117 30.619 31.823 -0.145 0.000 0.656 247 V HN 0.555 nan 8.190 nan 0.000 0.451 248 G N 0.171 108.819 108.800 -0.253 0.000 2.422 248 G HA2 -0.157 3.807 3.960 0.007 0.000 0.218 248 G HA3 -0.157 3.807 3.960 0.007 0.000 0.218 248 G C 1.604 176.332 174.900 -0.286 0.000 1.146 248 G CA 0.967 45.954 45.100 -0.188 0.000 0.769 248 G HN 0.585 nan 8.290 nan 0.000 0.547 249 G N 0.254 108.679 108.800 -0.624 0.000 2.422 249 G HA2 0.023 3.987 3.960 0.007 0.000 0.218 249 G HA3 0.023 3.987 3.960 0.007 0.000 0.218 249 G C 1.482 176.130 174.900 -0.419 0.000 1.140 249 G CA 0.597 45.245 45.100 -0.753 0.000 0.775 249 G HN 0.350 nan 8.290 nan 0.000 0.545 250 L N -0.533 120.458 121.223 -0.387 0.000 2.590 250 L HA 0.376 4.720 4.340 0.007 0.000 0.227 250 L C 0.734 177.525 176.870 -0.131 0.000 1.099 250 L CA 0.679 55.388 54.840 -0.218 0.000 0.872 250 L CB 0.762 42.693 42.059 -0.214 0.000 1.088 250 L HN 0.072 nan 8.230 nan 0.000 0.479 251 D N -2.289 118.044 120.400 -0.111 0.000 2.785 251 D HA 0.097 4.741 4.640 0.007 0.000 0.324 251 D C 1.114 177.411 176.300 -0.005 0.000 1.523 251 D CA 0.851 54.823 54.000 -0.047 0.000 0.789 251 D CB 0.541 41.322 40.800 -0.032 0.000 1.171 251 D HN 0.222 nan 8.370 nan 0.000 0.447 252 T N -4.125 110.429 114.554 0.001 0.000 3.463 252 T HA 0.080 4.434 4.350 0.007 0.000 0.203 252 T C 1.853 176.618 174.700 0.108 0.000 0.955 252 T CA 0.607 62.736 62.100 0.049 0.000 1.230 252 T CB -0.578 68.314 68.868 0.041 0.000 1.392 252 T HN -0.168 nan 8.240 nan 0.000 0.361 253 V N 2.483 122.463 119.914 0.109 0.000 2.380 253 V HA -0.178 3.946 4.120 0.007 0.000 0.251 253 V C 2.940 179.145 176.094 0.185 0.000 1.063 253 V CA 1.777 64.192 62.300 0.191 0.000 1.055 253 V CB -1.113 30.798 31.823 0.147 0.000 0.657 253 V HN 0.439 nan 8.190 nan 0.000 0.455 254 V N 0.848 120.812 119.914 0.083 0.000 2.317 254 V HA -0.323 3.801 4.120 0.007 0.000 0.251 254 V C 2.295 178.407 176.094 0.031 0.000 1.065 254 V CA 2.498 64.822 62.300 0.040 0.000 1.049 254 V CB -0.785 31.028 31.823 -0.017 0.000 0.651 254 V HN 0.638 nan 8.190 nan 0.000 0.450 255 N N -0.874 117.846 118.700 0.034 0.000 2.207 255 N HA -0.082 4.662 4.740 0.007 0.000 0.182 255 N C 1.755 177.237 175.510 -0.047 0.000 1.020 255 N CA 1.296 54.308 53.050 -0.064 0.000 0.858 255 N CB -0.379 38.106 38.487 -0.003 0.000 0.991 255 N HN 0.512 nan 8.380 nan 0.000 0.427 256 F N 2.487 122.478 119.950 0.069 0.000 2.126 256 F HA -0.052 4.479 4.527 0.006 0.000 0.299 256 F C 2.103 177.975 175.800 0.120 0.000 1.096 256 F CA 0.989 59.095 58.000 0.177 0.000 1.255 256 F CB -0.343 38.732 39.000 0.124 0.000 0.997 256 F HN -0.091 nan 8.300 nan 0.000 0.479 257 L N -0.740 120.526 121.223 0.072 0.000 2.079 257 L HA -0.262 4.082 4.340 0.007 0.000 0.210 257 L C 2.518 179.363 176.870 -0.042 0.000 1.081 257 L CA 1.525 56.406 54.840 0.068 0.000 0.752 257 L CB -0.968 41.307 42.059 0.360 0.000 0.896 257 L HN 0.084 nan 8.230 nan 0.000 0.433 258 S N -0.576 115.095 115.700 -0.049 0.000 2.383 258 S HA -0.096 4.378 4.470 0.007 0.000 0.227 258 S C 1.751 176.095 174.600 -0.428 0.000 1.026 258 S CA 1.076 59.179 58.200 -0.161 0.000 0.981 258 S CB -0.277 62.825 63.200 -0.164 0.000 0.818 258 S HN 0.219 nan 8.310 nan 0.000 0.472 259 F N 2.152 121.844 119.950 -0.429 0.000 2.134 259 F HA -0.072 4.458 4.527 0.006 0.000 0.299 259 F C 2.743 177.990 175.800 -0.921 0.000 1.097 259 F CA 0.798 58.398 58.000 -0.667 0.000 1.264 259 F CB -0.974 37.635 39.000 -0.651 0.000 1.001 259 F HN 0.100 nan 8.300 nan 0.000 0.479 260 S N -0.462 114.841 115.700 -0.662 0.000 2.368 260 S HA -0.143 4.331 4.470 0.007 0.000 0.224 260 S C 2.096 176.486 174.600 -0.351 0.000 1.029 260 S CA 1.087 58.967 58.200 -0.533 0.000 0.988 260 S CB -0.202 62.701 63.200 -0.494 0.000 0.838 260 S HN 0.182 nan 8.310 nan 0.000 0.462 261 M N 1.227 120.527 119.600 -0.499 0.000 2.254 261 M HA 0.024 4.507 4.480 0.007 0.000 0.265 261 M C 2.164 178.223 176.300 -0.400 0.000 1.066 261 M CA 1.023 55.941 55.300 -0.638 0.000 1.123 261 M CB -1.165 30.551 32.600 -1.474 0.000 1.388 261 M HN 0.435 nan 8.290 nan 0.000 0.425 262 E N 0.095 120.086 120.200 -0.348 0.000 2.051 262 E HA -0.239 4.115 4.350 0.007 0.000 0.192 262 E C 1.985 178.504 176.600 -0.136 0.000 0.991 262 E CA 1.260 57.551 56.400 -0.182 0.000 0.799 262 E CB -0.203 29.437 29.700 -0.100 0.000 0.748 262 E HN 0.360 nan 8.360 nan 0.000 0.449 263 F N 1.426 121.181 119.950 -0.326 0.000 2.095 263 F HA -0.171 4.360 4.527 0.006 0.000 0.298 263 F C 1.954 177.663 175.800 -0.151 0.000 1.104 263 F CA 1.452 59.314 58.000 -0.230 0.000 1.232 263 F CB -0.274 38.548 39.000 -0.298 0.000 0.987 263 F HN 0.004 nan 8.300 nan 0.000 0.475 264 L N -0.036 121.053 121.223 -0.222 0.000 2.131 264 L HA -0.166 4.178 4.340 0.007 0.000 0.210 264 L C 2.776 179.370 176.870 -0.461 0.000 1.092 264 L CA 1.025 55.697 54.840 -0.280 0.000 0.759 264 L CB -1.154 40.916 42.059 0.019 0.000 0.903 264 L HN 0.285 nan 8.230 nan 0.000 0.435 265 A N 0.027 122.657 122.820 -0.316 0.000 1.972 265 A HA -0.188 4.136 4.320 0.007 0.000 0.219 265 A C 2.210 179.590 177.584 -0.340 0.000 1.169 265 A CA 1.480 53.286 52.037 -0.386 0.000 0.635 265 A CB -0.228 18.783 19.000 0.018 0.000 0.810 265 A HN 0.340 nan 8.150 nan 0.000 0.446 266 K N -0.190 120.021 120.400 -0.315 0.000 2.393 266 K HA 0.137 4.461 4.320 0.007 0.000 0.193 266 K C -0.348 176.060 176.600 -0.319 0.000 1.026 266 K CA 0.389 56.523 56.287 -0.255 0.000 1.064 266 K CB 0.392 32.788 32.500 -0.174 0.000 0.833 266 K HN 0.304 nan 8.250 nan 0.000 0.521 267 S N 1.615 117.038 115.700 -0.463 0.000 2.158 267 S HA 0.205 4.679 4.470 0.007 0.000 0.160 267 S C -2.342 172.109 174.600 -0.248 0.000 1.693 267 S CA -1.001 56.959 58.200 -0.400 0.000 1.251 267 S CB 1.301 64.008 63.200 -0.822 0.000 1.153 267 S HN -0.042 nan 8.310 nan 0.000 0.439 268 P HA -0.216 nan 4.420 nan 0.000 0.217 268 P C 1.627 178.878 177.300 -0.081 0.000 1.148 268 P CA 1.080 64.087 63.100 -0.154 0.000 0.828 268 P CB 0.124 31.749 31.700 -0.124 0.000 0.783 269 E N -0.649 119.511 120.200 -0.066 0.000 2.085 269 E HA -0.266 4.088 4.350 0.007 0.000 0.194 269 E C 1.502 178.043 176.600 -0.098 0.000 0.994 269 E CA 1.414 57.760 56.400 -0.089 0.000 0.801 269 E CB -1.134 28.487 29.700 -0.132 0.000 0.743 269 E HN 0.333 nan 8.360 nan 0.000 0.453 270 H N 0.465 119.503 119.070 -0.053 0.000 2.428 270 H HA 0.126 4.686 4.556 0.007 0.000 0.296 270 H C 2.195 177.639 175.328 0.193 0.000 1.062 270 H CA 1.427 57.517 56.048 0.069 0.000 1.350 270 H CB 0.109 29.907 29.762 0.061 0.000 1.403 270 H HN 0.113 nan 8.280 nan 0.000 0.533 271 R N 0.161 120.757 120.500 0.160 0.000 2.073 271 R HA -0.177 4.167 4.340 0.007 0.000 0.234 271 R C 2.176 178.541 176.300 0.107 0.000 1.134 271 R CA 1.496 57.665 56.100 0.115 0.000 0.952 271 R CB -0.178 30.108 30.300 -0.023 0.000 0.850 271 R HN 0.257 nan 8.270 nan 0.000 0.433 272 Q N 1.205 121.039 119.800 0.057 0.000 2.124 272 Q HA -0.188 4.156 4.340 0.007 0.000 0.202 272 Q C 1.809 177.851 176.000 0.069 0.000 0.977 272 Q CA 1.765 57.593 55.803 0.043 0.000 0.850 272 Q CB -0.084 28.659 28.738 0.008 0.000 0.901 272 Q HN 0.362 nan 8.270 nan 0.000 0.429 273 E N -0.599 119.659 120.200 0.096 0.000 2.058 273 E HA -0.200 4.154 4.350 0.007 0.000 0.194 273 E C 1.700 178.393 176.600 0.155 0.000 0.997 273 E CA 1.409 57.889 56.400 0.132 0.000 0.801 273 E CB -0.161 29.651 29.700 0.187 0.000 0.746 273 E HN 0.457 nan 8.360 nan 0.000 0.450 274 L N 0.275 121.609 121.223 0.186 0.000 2.240 274 L HA -0.057 4.287 4.340 0.007 0.000 0.211 274 L C 2.397 179.315 176.870 0.081 0.000 1.106 274 L CA 0.334 55.244 54.840 0.118 0.000 0.793 274 L CB -0.180 41.941 42.059 0.103 0.000 0.927 274 L HN 0.221 nan 8.230 nan 0.000 0.446 275 I N -0.129 120.491 120.570 0.083 0.000 2.252 275 I HA -0.233 3.941 4.170 0.007 0.000 0.245 275 I C 2.370 178.514 176.117 0.046 0.000 1.102 275 I CA 1.327 62.662 61.300 0.058 0.000 1.385 275 I CB -0.143 37.889 38.000 0.053 0.000 1.064 275 I HN 0.227 nan 8.210 nan 0.000 0.414 276 E N 0.595 120.824 120.200 0.049 0.000 2.107 276 E HA -0.063 4.291 4.350 0.007 0.000 0.191 276 E C 0.659 177.283 176.600 0.041 0.000 0.982 276 E CA 0.706 57.130 56.400 0.039 0.000 0.809 276 E CB 0.161 29.883 29.700 0.037 0.000 0.756 276 E HN 0.370 nan 8.360 nan 0.000 0.459 277 R N 0.776 121.307 120.500 0.052 0.000 2.651 277 R HA 0.135 4.479 4.340 0.007 0.000 0.282 277 R C -2.085 174.241 176.300 0.044 0.000 1.565 277 R CA -1.086 55.043 56.100 0.048 0.000 1.661 277 R CB 1.058 31.394 30.300 0.059 0.000 1.189 277 R HN 0.032 nan 8.270 nan 0.000 0.621 278 P HA -0.221 nan 4.420 nan 0.000 0.222 278 P C 0.748 178.059 177.300 0.019 0.000 1.147 278 P CA 1.126 64.242 63.100 0.027 0.000 0.790 278 P CB 0.415 32.130 31.700 0.026 0.000 0.780 279 E N 1.174 121.387 120.200 0.023 0.000 2.333 279 E HA -0.173 4.181 4.350 0.007 0.000 0.198 279 E C 1.586 178.196 176.600 0.017 0.000 1.007 279 E CA 0.806 57.219 56.400 0.022 0.000 0.845 279 E CB -0.673 29.042 29.700 0.026 0.000 0.766 279 E HN 0.312 nan 8.360 nan 0.000 0.507 280 R N 0.186 120.694 120.500 0.014 0.000 2.299 280 R HA 0.221 4.565 4.340 0.007 0.000 0.197 280 R C 2.318 178.573 176.300 -0.075 0.000 0.971 280 R CA 0.208 56.306 56.100 -0.002 0.000 1.030 280 R CB -0.171 30.151 30.300 0.037 0.000 0.932 280 R HN 0.218 nan 8.270 nan 0.000 0.477 281 I N 1.510 122.043 120.570 -0.061 0.000 2.163 281 I HA -0.216 3.958 4.170 0.007 0.000 0.243 281 I C -0.806 175.269 176.117 -0.071 0.000 1.085 281 I CA 1.473 62.719 61.300 -0.091 0.000 1.347 281 I CB -1.003 36.979 38.000 -0.030 0.000 1.044 281 I HN 0.036 nan 8.210 nan 0.000 0.408 282 P HA -0.214 nan 4.420 nan 0.000 0.215 282 P C 1.476 178.778 177.300 0.004 0.000 1.157 282 P CA 1.991 65.098 63.100 0.012 0.000 0.874 282 P CB -0.045 31.673 31.700 0.030 0.000 0.790 283 A N -0.197 122.617 122.820 -0.010 0.000 1.933 283 A HA -0.115 4.209 4.320 0.007 0.000 0.218 283 A C 2.320 179.880 177.584 -0.040 0.000 1.175 283 A CA 2.076 54.119 52.037 0.010 0.000 0.628 283 A CB -1.612 17.412 19.000 0.041 0.000 0.814 283 A HN 0.192 nan 8.150 nan 0.000 0.444 284 A N -0.895 121.775 122.820 -0.250 0.000 1.902 284 A HA -0.228 4.096 4.320 0.007 0.000 0.217 284 A C 2.417 179.886 177.584 -0.193 0.000 1.181 284 A CA 1.737 53.398 52.037 -0.627 0.000 0.623 284 A CB -1.515 16.703 19.000 -1.304 0.000 0.818 284 A HN 0.916 nan 8.150 nan 0.000 0.443 285 C N -0.572 118.680 119.300 -0.079 0.000 2.398 285 C HA -0.167 4.297 4.460 0.007 0.000 0.276 285 C C 2.592 177.628 174.990 0.077 0.000 1.222 285 C CA 1.982 61.040 59.018 0.067 0.000 1.746 285 C CB -1.113 26.677 27.740 0.084 0.000 2.039 285 C HN 0.690 nan 8.230 nan 0.000 0.470 286 E N 0.522 120.756 120.200 0.057 0.000 2.072 286 E HA -0.178 4.176 4.350 0.007 0.000 0.191 286 E C 2.055 178.674 176.600 0.031 0.000 0.985 286 E CA 1.787 58.224 56.400 0.061 0.000 0.801 286 E CB -0.364 29.407 29.700 0.119 0.000 0.750 286 E HN 0.787 nan 8.360 nan 0.000 0.452 287 E N -0.081 120.167 120.200 0.080 0.000 2.106 287 E HA -0.105 4.249 4.350 0.007 0.000 0.192 287 E C 1.879 178.493 176.600 0.024 0.000 0.984 287 E CA 1.012 57.459 56.400 0.077 0.000 0.806 287 E CB -0.272 29.553 29.700 0.209 0.000 0.750 287 E HN 0.335 nan 8.360 nan 0.000 0.458 288 L N -0.029 121.275 121.223 0.136 0.000 2.093 288 L HA -0.120 4.224 4.340 0.007 0.000 0.208 288 L C 2.473 179.548 176.870 0.342 0.000 1.085 288 L CA 0.784 55.779 54.840 0.258 0.000 0.755 288 L CB -0.383 41.909 42.059 0.389 0.000 0.904 288 L HN 0.212 nan 8.230 nan 0.000 0.435 289 L N -0.513 120.773 121.223 0.106 0.000 2.131 289 L HA -0.228 4.116 4.340 0.007 0.000 0.210 289 L C 2.858 179.464 176.870 -0.440 0.000 1.092 289 L CA 1.173 55.802 54.840 -0.351 0.000 0.759 289 L CB -0.445 41.214 42.059 -0.667 0.000 0.903 289 L HN 0.271 nan 8.230 nan 0.000 0.435 290 R N 0.211 120.491 120.500 -0.367 0.000 2.057 290 R HA -0.188 4.156 4.340 0.007 0.000 0.229 290 R C 2.483 178.599 176.300 -0.306 0.000 1.136 290 R CA 1.433 57.348 56.100 -0.307 0.000 0.952 290 R CB -0.088 30.128 30.300 -0.141 0.000 0.848 290 R HN 0.067 nan 8.270 nan 0.000 0.430 291 R N -0.170 120.096 120.500 -0.390 0.000 2.115 291 R HA -0.063 4.281 4.340 0.007 0.000 0.230 291 R C 0.524 176.269 176.300 -0.926 0.000 1.111 291 R CA 1.489 57.160 56.100 -0.715 0.000 0.976 291 R CB -0.128 29.561 30.300 -1.018 0.000 0.870 291 R HN 0.226 nan 8.270 nan 0.000 0.445 292 F N 0.191 120.036 119.950 -0.176 0.000 2.855 292 F HA 0.435 4.966 4.527 0.006 0.000 0.317 292 F C 0.370 176.058 175.800 -0.187 0.000 1.169 292 F CA -0.588 57.252 58.000 -0.267 0.000 1.299 292 F CB -0.090 38.761 39.000 -0.249 0.000 0.962 292 F HN -0.147 nan 8.300 nan 0.000 0.506 293 S N 1.626 117.227 115.700 -0.165 0.000 2.558 293 S HA 0.211 4.685 4.470 0.007 0.000 0.287 293 S C 0.919 175.349 174.600 -0.285 0.000 1.321 293 S CA 0.156 58.211 58.200 -0.242 0.000 1.048 293 S CB 0.422 63.444 63.200 -0.296 0.000 0.844 293 S HN 0.564 nan 8.310 nan 0.000 0.512 294 L N 2.023 123.097 121.223 -0.248 0.000 3.689 294 L HA 0.567 4.911 4.340 0.007 0.000 0.344 294 L C -0.898 175.828 176.870 -0.240 0.000 1.221 294 L CA -0.549 54.157 54.840 -0.222 0.000 1.171 294 L CB 0.239 42.327 42.059 0.048 0.000 1.540 294 L HN 0.340 nan 8.230 nan 0.000 0.631 295 V N 1.898 121.655 119.914 -0.263 0.000 2.547 295 V HA 0.859 4.983 4.120 0.007 0.000 0.299 295 V C 0.205 176.115 176.094 -0.305 0.000 1.040 295 V CA 0.029 62.191 62.300 -0.230 0.000 0.913 295 V CB 1.512 33.247 31.823 -0.145 0.000 0.992 295 V HN 0.332 nan 8.190 nan 0.000 0.449 296 A N 3.450 126.096 122.820 -0.289 0.000 2.679 296 A HA 0.696 5.019 4.320 0.007 0.000 0.288 296 A C -0.714 176.773 177.584 -0.162 0.000 1.160 296 A CA -0.620 51.277 52.037 -0.232 0.000 0.763 296 A CB 0.690 19.461 19.000 -0.381 0.000 1.270 296 A HN 0.851 nan 8.150 nan 0.000 0.417 297 D N 1.493 121.846 120.400 -0.078 0.000 2.658 297 D HA 0.868 5.511 4.640 0.007 0.000 0.243 297 D C 0.541 176.874 176.300 0.055 0.000 1.159 297 D CA 0.072 54.027 54.000 -0.075 0.000 1.084 297 D CB 0.956 41.720 40.800 -0.059 0.000 1.227 297 D HN 0.962 nan 8.370 nan 0.000 0.636 298 G N -1.874 106.971 108.800 0.074 0.000 2.510 298 G HA2 0.533 4.497 3.960 0.007 0.000 0.277 298 G HA3 0.533 4.497 3.960 0.007 0.000 0.277 298 G C -1.222 173.704 174.900 0.044 0.000 1.223 298 G CA -0.720 44.403 45.100 0.038 0.000 0.887 298 G HN 0.470 nan 8.290 nan 0.000 0.485 299 R N -1.249 119.269 120.500 0.029 0.000 2.795 299 R HA 0.643 4.987 4.340 0.007 0.000 0.268 299 R C -1.467 174.915 176.300 0.136 0.000 1.041 299 R CA -0.716 55.436 56.100 0.086 0.000 0.927 299 R CB 1.577 31.950 30.300 0.123 0.000 1.235 299 R HN 0.645 nan 8.270 nan 0.000 0.463 300 I N 1.356 122.015 120.570 0.148 0.000 2.569 300 I HA 0.290 4.464 4.170 0.007 0.000 0.296 300 I C -0.632 175.572 176.117 0.146 0.000 1.028 300 I CA -1.055 60.336 61.300 0.152 0.000 1.082 300 I CB 1.339 39.400 38.000 0.101 0.000 1.264 300 I HN 0.232 nan 8.210 nan 0.000 0.429 301 L N 6.352 127.667 121.223 0.153 0.000 2.462 301 L HA 0.109 4.453 4.340 0.007 0.000 0.272 301 L C 1.570 178.448 176.870 0.014 0.000 1.166 301 L CA 0.485 55.352 54.840 0.045 0.000 0.880 301 L CB 1.014 43.129 42.059 0.094 0.000 1.142 301 L HN 0.803 nan 8.230 nan 0.000 0.473 302 T N -1.595 112.925 114.554 -0.058 0.000 3.081 302 T HA 0.064 4.418 4.350 0.007 0.000 0.255 302 T C 0.723 175.400 174.700 -0.039 0.000 1.113 302 T CA 0.432 62.503 62.100 -0.047 0.000 1.082 302 T CB 0.141 68.954 68.868 -0.092 0.000 0.939 302 T HN 0.631 nan 8.240 nan 0.000 0.506 303 S N -0.260 115.424 115.700 -0.027 0.000 2.611 303 S HA 0.476 4.950 4.470 0.007 0.000 0.268 303 S C -2.040 172.583 174.600 0.038 0.000 1.156 303 S CA -1.140 57.063 58.200 0.005 0.000 0.817 303 S CB 1.123 64.324 63.200 0.002 0.000 1.122 303 S HN 0.056 nan 8.310 nan 0.000 0.466 304 D N 1.007 121.432 120.400 0.042 0.000 2.443 304 D HA 0.458 5.102 4.640 0.007 0.000 0.239 304 D C -0.914 175.464 176.300 0.129 0.000 1.136 304 D CA 0.970 55.004 54.000 0.056 0.000 0.879 304 D CB 0.138 40.953 40.800 0.025 0.000 1.195 304 D HN 0.530 nan 8.370 nan 0.000 0.443 305 Y N 0.460 120.706 120.300 -0.090 0.000 2.376 305 Y HA 0.160 4.713 4.550 0.006 0.000 0.321 305 Y C -1.208 174.631 175.900 -0.101 0.000 1.189 305 Y CA -0.904 57.095 58.100 -0.167 0.000 1.069 305 Y CB 1.097 39.334 38.460 -0.372 0.000 1.292 305 Y HN 0.250 nan 8.280 nan 0.000 0.430 306 E N 5.798 125.765 120.200 -0.389 0.000 2.152 306 E HA 0.330 4.684 4.350 0.007 0.000 0.285 306 E C -1.638 174.557 176.600 -0.675 0.000 1.043 306 E CA -0.251 55.913 56.400 -0.394 0.000 0.839 306 E CB 0.975 30.550 29.700 -0.208 0.000 1.069 306 E HN 0.370 nan 8.360 nan 0.000 0.399 307 F N 3.596 123.168 119.950 -0.630 0.000 2.499 307 F HA 0.217 4.747 4.527 0.005 0.000 0.333 307 F C -0.104 175.615 175.800 -0.135 0.000 1.138 307 F CA -0.683 57.040 58.000 -0.463 0.000 0.945 307 F CB 0.517 39.347 39.000 -0.282 0.000 1.181 307 F HN 0.564 nan 8.300 nan 0.000 0.435 308 H N 4.080 122.810 119.070 -0.566 0.000 2.626 308 H HA -0.195 4.365 4.556 0.006 0.000 0.317 308 H C 1.398 176.574 175.328 -0.254 0.000 1.140 308 H CA 1.108 56.887 56.048 -0.447 0.000 1.134 308 H CB -1.047 28.363 29.762 -0.587 0.000 1.486 308 H HN 1.195 nan 8.280 nan 0.000 0.417 309 G N -1.021 107.687 108.800 -0.155 0.000 2.162 309 G HA2 -0.313 3.651 3.960 0.007 0.000 0.260 309 G HA3 -0.313 3.651 3.960 0.007 0.000 0.260 309 G C 0.254 175.118 174.900 -0.060 0.000 0.976 309 G CA 0.362 45.407 45.100 -0.091 0.000 0.655 309 G HN 0.477 nan 8.290 nan 0.000 0.533 310 V N 0.189 120.044 119.914 -0.098 0.000 2.459 310 V HA 0.559 4.683 4.120 0.007 0.000 0.295 310 V C 0.179 176.189 176.094 -0.141 0.000 1.029 310 V CA -0.832 61.399 62.300 -0.114 0.000 0.874 310 V CB 1.857 33.548 31.823 -0.221 0.000 0.985 310 V HN 0.248 nan 8.190 nan 0.000 0.438 311 Q N 4.134 123.907 119.800 -0.045 0.000 2.344 311 Q HA 0.489 4.833 4.340 0.007 0.000 0.253 311 Q C -0.709 175.354 176.000 0.104 0.000 1.050 311 Q CA 0.334 56.145 55.803 0.014 0.000 0.912 311 Q CB 0.666 29.452 28.738 0.079 0.000 1.258 311 Q HN 0.594 nan 8.270 nan 0.000 0.443 312 L N 1.761 122.985 121.223 0.002 0.000 2.357 312 L HA 0.528 4.872 4.340 0.007 0.000 0.273 312 L C 0.198 177.147 176.870 0.131 0.000 1.080 312 L CA -0.765 54.141 54.840 0.110 0.000 0.803 312 L CB 1.175 43.209 42.059 -0.041 0.000 1.174 312 L HN 0.370 nan 8.230 nan 0.000 0.443 313 K N 2.278 122.779 120.400 0.168 0.000 2.259 313 K HA 0.263 4.587 4.320 0.007 0.000 0.252 313 K C -0.541 176.102 176.600 0.073 0.000 0.936 313 K CA -0.872 55.395 56.287 -0.033 0.000 0.810 313 K CB 1.745 33.998 32.500 -0.412 0.000 1.143 313 K HN 0.437 nan 8.250 nan 0.000 0.427 314 K N 1.895 122.315 120.400 0.034 0.000 2.543 314 K HA -0.112 4.211 4.320 0.007 0.000 0.279 314 K C 0.609 177.257 176.600 0.079 0.000 1.001 314 K CA 1.860 58.176 56.287 0.049 0.000 1.088 314 K CB -0.113 32.400 32.500 0.023 0.000 0.863 314 K HN 0.855 nan 8.250 nan 0.000 0.488 315 G N 3.055 111.918 108.800 0.106 0.000 2.241 315 G HA2 -0.223 3.741 3.960 0.007 0.000 0.244 315 G HA3 -0.223 3.741 3.960 0.007 0.000 0.244 315 G C -0.392 174.630 174.900 0.203 0.000 0.998 315 G CA 0.143 45.319 45.100 0.127 0.000 0.621 315 G HN 0.735 nan 8.290 nan 0.000 0.519 316 D N 1.825 122.399 120.400 0.290 0.000 2.455 316 D HA 0.382 5.026 4.640 0.007 0.000 0.241 316 D C 0.923 177.467 176.300 0.407 0.000 1.138 316 D CA 0.541 54.819 54.000 0.464 0.000 0.877 316 D CB 0.527 41.786 40.800 0.765 0.000 1.187 316 D HN 0.539 nan 8.370 nan 0.000 0.451 317 Q N 0.929 120.944 119.800 0.359 0.000 2.230 317 Q HA 0.564 4.908 4.340 0.007 0.000 0.248 317 Q C -0.238 175.980 176.000 0.364 0.000 0.915 317 Q CA -0.527 55.435 55.803 0.265 0.000 0.900 317 Q CB 2.287 31.101 28.738 0.126 0.000 1.229 317 Q HN 0.473 nan 8.270 nan 0.000 0.439 318 I N 2.603 123.341 120.570 0.281 0.000 2.478 318 I HA 0.237 4.411 4.170 0.007 0.000 0.287 318 I C -1.545 174.631 176.117 0.098 0.000 1.042 318 I CA -1.081 60.390 61.300 0.284 0.000 1.067 318 I CB 1.125 39.283 38.000 0.263 0.000 1.233 318 I HN 0.499 nan 8.210 nan 0.000 0.431 319 L N 8.320 129.614 121.223 0.119 0.000 2.367 319 L HA 0.399 4.743 4.340 0.007 0.000 0.275 319 L C -1.082 175.804 176.870 0.027 0.000 1.129 319 L CA 0.329 55.193 54.840 0.040 0.000 0.839 319 L CB 0.771 42.878 42.059 0.081 0.000 1.133 319 L HN 0.563 nan 8.230 nan 0.000 0.453 320 L N 7.513 128.722 121.223 -0.024 0.000 2.495 320 L HA 0.390 4.734 4.340 0.007 0.000 0.248 320 L C -2.239 174.685 176.870 0.091 0.000 1.229 320 L CA -1.644 53.139 54.840 -0.095 0.000 0.942 320 L CB 0.941 42.671 42.059 -0.548 0.000 1.242 320 L HN 0.489 nan 8.230 nan 0.000 0.484 321 P HA 0.103 nan 4.420 nan 0.000 0.269 321 P C 0.242 177.532 177.300 -0.017 0.000 1.252 321 P CA -0.063 63.042 63.100 0.009 0.000 0.780 321 P CB 0.983 32.708 31.700 0.043 0.000 0.829 322 Q N 2.738 122.526 119.800 -0.020 0.000 2.152 322 Q HA -0.213 4.131 4.340 0.007 0.000 0.206 322 Q C 1.909 177.828 176.000 -0.133 0.000 0.985 322 Q CA 1.707 57.479 55.803 -0.052 0.000 0.863 322 Q CB -0.589 28.084 28.738 -0.107 0.000 0.904 322 Q HN 0.509 nan 8.270 nan 0.000 0.422 323 M N -0.337 119.118 119.600 -0.240 0.000 2.143 323 M HA -0.241 4.242 4.480 0.007 0.000 0.258 323 M C 1.417 177.594 176.300 -0.205 0.000 1.071 323 M CA 1.592 56.712 55.300 -0.299 0.000 1.088 323 M CB -0.011 32.280 32.600 -0.514 0.000 1.360 323 M HN 0.300 nan 8.290 nan 0.000 0.404 324 L N -0.955 120.183 121.223 -0.143 0.000 2.270 324 L HA -0.097 4.247 4.340 0.007 0.000 0.210 324 L C 2.365 179.188 176.870 -0.080 0.000 1.104 324 L CA 0.518 55.305 54.840 -0.088 0.000 0.804 324 L CB -0.393 41.641 42.059 -0.041 0.000 0.937 324 L HN 0.299 nan 8.230 nan 0.000 0.450 325 S N 0.444 116.102 115.700 -0.070 0.000 2.359 325 S HA -0.165 4.309 4.470 0.007 0.000 0.224 325 S C 1.982 176.547 174.600 -0.059 0.000 1.035 325 S CA 1.501 59.663 58.200 -0.063 0.000 1.018 325 S CB -0.643 62.521 63.200 -0.060 0.000 0.876 325 S HN 0.595 nan 8.310 nan 0.000 0.448 326 G N 0.953 109.721 108.800 -0.054 0.000 2.484 326 G HA2 0.010 3.974 3.960 0.007 0.000 0.218 326 G HA3 0.010 3.974 3.960 0.007 0.000 0.218 326 G C 1.169 176.019 174.900 -0.082 0.000 1.130 326 G CA 0.231 45.304 45.100 -0.045 0.000 0.784 326 G HN 0.456 nan 8.290 nan 0.000 0.543 327 L N 0.238 121.401 121.223 -0.101 0.000 2.509 327 L HA 0.159 4.503 4.340 0.007 0.000 0.222 327 L C 0.649 177.474 176.870 -0.075 0.000 1.123 327 L CA -0.251 54.527 54.840 -0.104 0.000 0.856 327 L CB -0.029 41.963 42.059 -0.112 0.000 0.985 327 L HN 0.025 nan 8.230 nan 0.000 0.456 328 D N 1.747 122.107 120.400 -0.068 0.000 2.401 328 D HA -0.079 4.565 4.640 0.007 0.000 0.254 328 D C 1.341 177.611 176.300 -0.051 0.000 1.192 328 D CA 0.051 54.015 54.000 -0.061 0.000 0.885 328 D CB 1.034 41.796 40.800 -0.064 0.000 1.147 328 D HN 0.217 nan 8.370 nan 0.000 0.478 329 E N 4.450 124.622 120.200 -0.046 0.000 2.472 329 E HA -0.187 4.167 4.350 0.007 0.000 0.200 329 E C 0.858 177.439 176.600 -0.032 0.000 1.046 329 E CA 0.622 57.001 56.400 -0.035 0.000 0.871 329 E CB -0.134 29.547 29.700 -0.031 0.000 0.806 329 E HN 0.533 nan 8.360 nan 0.000 0.533 330 R N 0.282 120.759 120.500 -0.038 0.000 2.275 330 R HA 0.107 4.451 4.340 0.007 0.000 0.199 330 R C 1.737 178.018 176.300 -0.032 0.000 0.989 330 R CA 0.734 56.813 56.100 -0.034 0.000 1.016 330 R CB 0.199 30.474 30.300 -0.041 0.000 0.918 330 R HN 0.266 nan 8.270 nan 0.000 0.473 331 E N -0.180 119.999 120.200 -0.035 0.000 2.290 331 E HA 0.124 4.478 4.350 0.007 0.000 0.199 331 E C -0.132 176.455 176.600 -0.022 0.000 0.912 331 E CA 0.277 56.659 56.400 -0.031 0.000 0.924 331 E CB 0.592 30.269 29.700 -0.039 0.000 0.901 331 E HN 0.190 nan 8.360 nan 0.000 0.487 332 N N 0.506 119.192 118.700 -0.024 0.000 2.454 332 N HA 0.295 5.039 4.740 0.007 0.000 0.291 332 N C -1.093 174.409 175.510 -0.014 0.000 1.079 332 N CA -0.177 52.863 53.050 -0.015 0.000 0.893 332 N CB 2.166 40.641 38.487 -0.020 0.000 1.512 332 N HN -0.028 nan 8.380 nan 0.000 0.497 333 A N 0.472 123.290 122.820 -0.003 0.000 2.483 333 A HA 0.226 4.549 4.320 0.007 0.000 0.238 333 A C 0.770 178.361 177.584 0.012 0.000 1.070 333 A CA 0.018 52.055 52.037 0.001 0.000 0.770 333 A CB -0.184 18.819 19.000 0.005 0.000 1.008 333 A HN 0.976 nan 8.150 nan 0.000 0.497 334 C N 1.592 120.895 119.300 0.006 0.000 3.563 334 C HA -0.098 4.366 4.460 0.007 0.000 0.284 334 C C -0.500 174.507 174.990 0.028 0.000 1.356 334 C CA 0.055 59.084 59.018 0.020 0.000 2.166 334 C CB -2.329 25.431 27.740 0.033 0.000 1.399 334 C HN 0.848 nan 8.230 nan 0.000 0.583 335 P HA -0.153 nan 4.420 nan 0.000 0.220 335 P C 1.439 178.688 177.300 -0.086 0.000 1.148 335 P CA 1.411 64.482 63.100 -0.049 0.000 0.803 335 P CB 0.022 31.686 31.700 -0.060 0.000 0.782 336 M N -1.322 118.245 119.600 -0.054 0.000 2.562 336 M HA 0.018 4.502 4.480 0.007 0.000 0.257 336 M C 0.767 177.038 176.300 -0.048 0.000 1.099 336 M CA 0.371 55.623 55.300 -0.079 0.000 1.099 336 M CB -1.791 30.791 32.600 -0.031 0.000 1.427 336 M HN 0.039 nan 8.290 nan 0.000 0.489 337 H N 0.338 119.349 119.070 -0.098 0.000 2.646 337 H HA 0.341 4.901 4.556 0.006 0.000 0.325 337 H C -0.957 174.297 175.328 -0.124 0.000 1.075 337 H CA -0.310 55.696 56.048 -0.069 0.000 1.421 337 H CB 0.763 30.509 29.762 -0.026 0.000 1.461 337 H HN -0.180 nan 8.280 nan 0.000 0.525 338 V N 6.030 125.588 119.914 -0.595 0.000 2.408 338 V HA 0.121 4.245 4.120 0.007 0.000 0.267 338 V C -0.033 175.629 176.094 -0.720 0.000 1.047 338 V CA -0.234 61.684 62.300 -0.638 0.000 0.937 338 V CB 0.748 32.079 31.823 -0.821 0.000 0.999 338 V HN 0.817 nan 8.190 nan 0.000 0.472 339 D N 4.341 124.469 120.400 -0.454 0.000 2.440 339 D HA 0.338 4.982 4.640 0.007 0.000 0.252 339 D C 0.474 176.782 176.300 0.014 0.000 1.180 339 D CA -0.584 53.272 54.000 -0.240 0.000 0.894 339 D CB 1.027 41.777 40.800 -0.083 0.000 1.111 339 D HN 0.222 nan 8.370 nan 0.000 0.544 340 F N 1.479 121.464 119.950 0.059 0.000 2.408 340 F HA -0.072 4.459 4.527 0.006 0.000 0.300 340 F C 2.451 178.281 175.800 0.050 0.000 1.090 340 F CA 0.798 58.837 58.000 0.066 0.000 1.427 340 F CB -0.787 38.277 39.000 0.106 0.000 1.070 340 F HN 0.383 nan 8.300 nan 0.000 0.549 341 S N -0.679 115.142 115.700 0.202 0.000 2.556 341 S HA 0.069 4.543 4.470 0.007 0.000 0.216 341 S C 0.932 175.591 174.600 0.098 0.000 0.970 341 S CA -0.578 57.701 58.200 0.132 0.000 0.912 341 S CB -0.386 62.875 63.200 0.101 0.000 0.790 341 S HN 0.224 nan 8.310 nan 0.000 0.504 342 R N 1.614 122.172 120.500 0.097 0.000 2.494 342 R HA 0.015 4.359 4.340 0.007 0.000 0.291 342 R C 1.038 177.377 176.300 0.066 0.000 0.953 342 R CA 0.263 56.406 56.100 0.071 0.000 1.098 342 R CB 0.336 30.671 30.300 0.059 0.000 0.911 342 R HN 0.401 nan 8.270 nan 0.000 0.407 343 Q N 2.324 122.155 119.800 0.052 0.000 2.212 343 Q HA -0.084 4.260 4.340 0.007 0.000 0.199 343 Q C 0.159 176.183 176.000 0.040 0.000 0.950 343 Q CA 1.184 57.015 55.803 0.045 0.000 0.863 343 Q CB 0.176 28.936 28.738 0.037 0.000 0.944 343 Q HN 0.262 nan 8.270 nan 0.000 0.465 344 K N 0.786 121.207 120.400 0.035 0.000 2.579 344 K HA 0.244 4.568 4.320 0.007 0.000 0.225 344 K C -1.440 175.178 176.600 0.030 0.000 0.992 344 K CA -0.231 56.073 56.287 0.028 0.000 1.018 344 K CB 1.087 33.597 32.500 0.018 0.000 1.249 344 K HN -0.273 nan 8.250 nan 0.000 0.489 345 V N 3.700 123.641 119.914 0.045 0.000 2.352 345 V HA 0.206 4.330 4.120 0.007 0.000 0.253 345 V C -0.174 175.952 176.094 0.055 0.000 1.083 345 V CA -0.371 61.970 62.300 0.068 0.000 0.993 345 V CB 0.432 32.322 31.823 0.112 0.000 1.111 345 V HN 0.711 nan 8.190 nan 0.000 0.490 346 S N 4.607 120.322 115.700 0.025 0.000 2.499 346 S HA 0.666 5.140 4.470 0.007 0.000 0.279 346 S C -0.321 174.296 174.600 0.027 0.000 1.219 346 S CA -0.411 57.775 58.200 -0.023 0.000 1.062 346 S CB 0.466 63.651 63.200 -0.026 0.000 0.978 346 S HN 1.087 nan 8.310 nan 0.000 0.489 347 H N -1.168 117.877 119.070 -0.043 0.000 2.987 347 H HA 0.518 5.077 4.556 0.006 0.000 0.316 347 H C -0.571 174.724 175.328 -0.055 0.000 1.380 347 H CA -0.856 55.148 56.048 -0.075 0.000 1.160 347 H CB 0.443 30.141 29.762 -0.108 0.000 1.865 347 H HN 0.338 nan 8.280 nan 0.000 0.521 348 T N -1.736 112.887 114.554 0.115 0.000 3.374 348 T HA 0.179 4.533 4.350 0.007 0.000 0.267 348 T C 0.429 175.183 174.700 0.091 0.000 0.996 348 T CA 0.077 62.229 62.100 0.087 0.000 0.977 348 T CB -0.367 68.505 68.868 0.007 0.000 1.149 348 T HN 0.632 nan 8.240 nan 0.000 0.517 349 T N 1.257 115.923 114.554 0.186 0.000 2.833 349 T HA 0.051 4.405 4.350 0.007 0.000 0.269 349 T C 0.406 174.906 174.700 -0.332 0.000 1.054 349 T CA 1.163 63.099 62.100 -0.274 0.000 1.135 349 T CB -0.358 68.072 68.868 -0.731 0.000 0.869 349 T HN 0.488 nan 8.240 nan 0.000 0.466 350 F N 1.125 121.081 119.950 0.011 0.000 2.645 350 F HA 0.477 5.008 4.527 0.007 0.000 0.300 350 F C 1.566 177.329 175.800 -0.061 0.000 1.115 350 F CA -0.346 57.627 58.000 -0.045 0.000 1.355 350 F CB -0.426 38.552 39.000 -0.037 0.000 1.026 350 F HN 0.272 nan 8.300 nan 0.000 0.536 351 G N 0.094 108.922 108.800 0.045 0.000 2.627 351 G HA2 -0.074 3.890 3.960 0.007 0.000 0.214 351 G HA3 -0.074 3.890 3.960 0.007 0.000 0.214 351 G C -1.432 173.466 174.900 -0.003 0.000 1.331 351 G CA -0.588 44.453 45.100 -0.100 0.000 0.891 351 G HN 0.545 nan 8.290 nan 0.000 0.539 352 H N -1.141 117.792 119.070 -0.228 0.000 3.094 352 H HA 0.670 5.230 4.556 0.006 0.000 0.346 352 H C 0.527 175.860 175.328 0.009 0.000 1.238 352 H CA 1.871 57.878 56.048 -0.068 0.000 1.209 352 H CB 1.239 31.005 29.762 0.008 0.000 1.911 352 H HN 2.676 nan 8.280 nan 0.000 0.540 353 G N 1.162 109.732 108.800 -0.383 0.000 2.527 353 G HA2 -0.241 3.723 3.960 0.007 0.000 0.227 353 G HA3 -0.241 3.723 3.960 0.007 0.000 0.227 353 G C 1.051 175.930 174.900 -0.035 0.000 1.291 353 G CA 0.512 45.554 45.100 -0.097 0.000 0.904 353 G HN 1.431 nan 8.290 nan 0.000 0.577 354 S N -0.980 114.736 115.700 0.027 0.000 2.515 354 S HA 0.027 4.501 4.470 0.007 0.000 0.231 354 S C 1.261 175.739 174.600 -0.203 0.000 0.987 354 S CA 1.622 59.755 58.200 -0.111 0.000 0.936 354 S CB -0.214 62.855 63.200 -0.218 0.000 0.766 354 S HN 0.728 nan 8.310 nan 0.000 0.528 355 H N 0.795 119.855 119.070 -0.018 0.000 2.519 355 H HA 0.372 4.933 4.556 0.008 0.000 0.289 355 H C 0.088 175.396 175.328 -0.033 0.000 1.040 355 H CA -0.390 55.651 56.048 -0.012 0.000 1.165 355 H CB -0.070 29.697 29.762 0.008 0.000 1.462 355 H HN 0.363 nan 8.280 nan 0.000 0.555 356 L N 1.433 122.669 121.223 0.021 0.000 2.653 356 L HA -0.145 4.199 4.340 0.007 0.000 0.288 356 L C 0.938 177.806 176.870 -0.003 0.000 1.243 356 L CA 0.084 54.925 54.840 0.000 0.000 0.906 356 L CB 0.264 42.304 42.059 -0.031 0.000 1.154 356 L HN 0.381 nan 8.230 nan 0.000 0.498 357 C N 5.328 124.631 119.300 0.006 0.000 2.437 357 C HA -0.037 4.427 4.460 0.007 0.000 0.399 357 C C 1.755 176.658 174.990 -0.145 0.000 1.478 357 C CA -0.268 58.728 59.018 -0.036 0.000 1.538 357 C CB -0.873 26.870 27.740 0.005 0.000 2.506 357 C HN 0.779 nan 8.230 nan 0.000 0.603 358 L N 5.023 126.196 121.223 -0.084 0.000 2.446 358 L HA 0.179 4.523 4.340 0.007 0.000 0.219 358 L C 2.355 179.147 176.870 -0.131 0.000 1.116 358 L CA 1.119 55.907 54.840 -0.086 0.000 0.844 358 L CB -0.329 41.725 42.059 -0.008 0.000 0.970 358 L HN 0.967 nan 8.230 nan 0.000 0.457 359 G N -0.522 108.186 108.800 -0.153 0.000 3.141 359 G HA2 -0.057 3.907 3.960 0.007 0.000 0.218 359 G HA3 -0.057 3.907 3.960 0.007 0.000 0.218 359 G C 1.341 176.063 174.900 -0.296 0.000 1.170 359 G CA -0.080 44.938 45.100 -0.136 0.000 0.769 359 G HN 0.506 nan 8.290 nan 0.000 0.546 360 Q N -0.216 119.207 119.800 -0.627 0.000 2.224 360 Q HA -0.136 4.208 4.340 0.007 0.000 0.203 360 Q C 1.731 177.305 176.000 -0.710 0.000 0.970 360 Q CA 1.105 56.243 55.803 -1.108 0.000 0.865 360 Q CB -0.463 27.184 28.738 -1.817 0.000 0.922 360 Q HN 0.468 nan 8.270 nan 0.000 0.445 361 H N 0.535 119.456 119.070 -0.248 0.000 2.363 361 H HA -0.041 4.519 4.556 0.007 0.000 0.301 361 H C 2.172 177.462 175.328 -0.063 0.000 1.074 361 H CA 1.212 57.184 56.048 -0.127 0.000 1.354 361 H CB -0.187 29.523 29.762 -0.088 0.000 1.397 361 H HN 0.243 nan 8.280 nan 0.000 0.516 362 L N 1.362 122.603 121.223 0.030 0.000 2.017 362 L HA -0.084 4.260 4.340 0.007 0.000 0.208 362 L C 2.547 179.438 176.870 0.035 0.000 1.073 362 L CA 1.837 56.696 54.840 0.032 0.000 0.745 362 L CB -0.928 41.145 42.059 0.023 0.000 0.894 362 L HN 0.184 nan 8.230 nan 0.000 0.432 363 A N -0.343 122.479 122.820 0.004 0.000 1.865 363 A HA -0.236 4.088 4.320 0.007 0.000 0.217 363 A C 2.433 180.096 177.584 0.132 0.000 1.191 363 A CA 1.947 54.034 52.037 0.083 0.000 0.623 363 A CB -0.612 18.473 19.000 0.142 0.000 0.826 363 A HN 0.504 nan 8.150 nan 0.000 0.444 364 R N -1.268 119.289 120.500 0.095 0.000 2.096 364 R HA -0.153 4.191 4.340 0.007 0.000 0.235 364 R C 2.454 178.842 176.300 0.146 0.000 1.127 364 R CA 1.593 57.773 56.100 0.133 0.000 0.968 364 R CB -0.283 30.082 30.300 0.108 0.000 0.861 364 R HN 0.467 nan 8.270 nan 0.000 0.440 365 R N 1.612 122.189 120.500 0.130 0.000 2.081 365 R HA -0.125 4.219 4.340 0.007 0.000 0.235 365 R C 1.663 178.091 176.300 0.214 0.000 1.131 365 R CA 1.764 57.951 56.100 0.145 0.000 0.960 365 R CB -0.223 30.147 30.300 0.115 0.000 0.856 365 R HN 0.279 nan 8.270 nan 0.000 0.436 366 E N -0.340 120.000 120.200 0.232 0.000 2.110 366 E HA -0.157 4.197 4.350 0.007 0.000 0.193 366 E C 2.002 178.885 176.600 0.473 0.000 0.988 366 E CA 1.561 58.199 56.400 0.397 0.000 0.804 366 E CB -0.162 29.672 29.700 0.222 0.000 0.745 366 E HN 0.371 nan 8.360 nan 0.000 0.458 367 I N 0.833 121.610 120.570 0.345 0.000 2.163 367 I HA -0.271 3.903 4.170 0.007 0.000 0.240 367 I C 2.348 178.612 176.117 0.245 0.000 1.081 367 I CA 1.085 62.586 61.300 0.335 0.000 1.353 367 I CB -0.186 38.020 38.000 0.344 0.000 1.054 367 I HN 0.078 nan 8.210 nan 0.000 0.407 368 I N -0.066 120.623 120.570 0.198 0.000 2.179 368 I HA -0.253 3.921 4.170 0.007 0.000 0.242 368 I C 2.532 178.729 176.117 0.134 0.000 1.088 368 I CA 1.152 62.535 61.300 0.138 0.000 1.357 368 I CB -0.317 37.750 38.000 0.112 0.000 1.051 368 I HN 0.022 nan 8.210 nan 0.000 0.409 369 V N 0.536 120.553 119.914 0.172 0.000 2.332 369 V HA -0.312 3.812 4.120 0.007 0.000 0.248 369 V C 2.507 178.662 176.094 0.102 0.000 1.055 369 V CA 2.521 64.912 62.300 0.152 0.000 1.038 369 V CB -0.963 30.998 31.823 0.230 0.000 0.651 369 V HN 0.480 nan 8.190 nan 0.000 0.450 370 T N 0.446 115.078 114.554 0.129 0.000 2.652 370 T HA -0.166 4.188 4.350 0.007 0.000 0.267 370 T C 1.881 176.614 174.700 0.056 0.000 1.039 370 T CA 1.738 63.875 62.100 0.060 0.000 1.153 370 T CB -0.337 68.633 68.868 0.170 0.000 0.863 370 T HN 0.305 nan 8.240 nan 0.000 0.428 371 L N 0.424 121.693 121.223 0.077 0.000 2.012 371 L HA -0.137 4.207 4.340 0.007 0.000 0.210 371 L C 2.747 179.665 176.870 0.080 0.000 1.073 371 L CA 1.475 56.354 54.840 0.065 0.000 0.748 371 L CB -0.495 41.596 42.059 0.054 0.000 0.891 371 L HN 0.224 nan 8.230 nan 0.000 0.431 372 K N -0.324 120.115 120.400 0.066 0.000 2.002 372 K HA -0.147 4.177 4.320 0.007 0.000 0.209 372 K C 2.053 178.677 176.600 0.040 0.000 1.048 372 K CA 1.153 57.471 56.287 0.052 0.000 0.930 372 K CB -0.098 32.431 32.500 0.047 0.000 0.714 372 K HN 0.229 nan 8.250 nan 0.000 0.438 373 E N 0.001 120.221 120.200 0.033 0.000 2.216 373 E HA -0.153 4.201 4.350 0.007 0.000 0.192 373 E C 1.629 178.201 176.600 -0.047 0.000 0.988 373 E CA 0.524 56.918 56.400 -0.010 0.000 0.834 373 E CB -0.134 29.558 29.700 -0.014 0.000 0.772 373 E HN 0.455 nan 8.360 nan 0.000 0.479 374 W N 1.350 122.528 121.300 -0.204 0.000 2.408 374 W HA -0.067 4.598 4.660 0.007 0.000 0.311 374 W C 1.718 178.110 176.519 -0.211 0.000 1.190 374 W CA 0.873 58.042 57.345 -0.294 0.000 1.321 374 W CB -0.293 28.932 29.460 -0.392 0.000 1.143 374 W HN 0.016 nan 8.180 nan 0.000 0.501 375 L N 0.404 121.726 121.223 0.166 0.000 2.275 375 L HA -0.182 4.162 4.340 0.007 0.000 0.215 375 L C 2.336 179.209 176.870 0.005 0.000 1.119 375 L CA 1.405 56.326 54.840 0.135 0.000 0.790 375 L CB -1.098 41.056 42.059 0.159 0.000 0.919 375 L HN -0.152 nan 8.230 nan 0.000 0.443 376 T N -0.557 113.976 114.554 -0.035 0.000 2.788 376 T HA -0.157 4.196 4.350 0.007 0.000 0.268 376 T C 2.042 176.671 174.700 -0.118 0.000 1.044 376 T CA 1.376 63.441 62.100 -0.059 0.000 1.139 376 T CB -0.034 68.804 68.868 -0.050 0.000 0.867 376 T HN 0.350 nan 8.240 nan 0.000 0.454 377 R N -0.392 119.973 120.500 -0.225 0.000 2.191 377 R HA 0.370 4.714 4.340 0.007 0.000 0.196 377 R C 0.435 176.499 176.300 -0.394 0.000 0.991 377 R CA 0.472 56.394 56.100 -0.296 0.000 1.075 377 R CB 0.629 30.705 30.300 -0.375 0.000 1.040 377 R HN 0.282 nan 8.270 nan 0.000 0.526 378 I N 2.413 122.653 120.570 -0.549 0.000 2.862 378 I HA 0.196 4.369 4.170 0.007 0.000 0.285 378 I C -2.018 174.017 176.117 -0.137 0.000 1.339 378 I CA -1.527 59.400 61.300 -0.622 0.000 1.002 378 I CB 1.993 39.115 38.000 -1.464 0.000 1.618 378 I HN -0.125 nan 8.210 nan 0.000 0.593 379 P HA -0.058 nan 4.420 nan 0.000 0.225 379 P C 0.200 177.594 177.300 0.157 0.000 1.156 379 P CA 1.160 64.330 63.100 0.117 0.000 0.787 379 P CB 0.442 32.166 31.700 0.040 0.000 0.802 380 D N 0.038 120.534 120.400 0.160 0.000 2.462 380 D HA 0.374 5.018 4.640 0.007 0.000 0.245 380 D C -0.896 175.569 176.300 0.274 0.000 1.122 380 D CA -0.723 53.339 54.000 0.104 0.000 0.864 380 D CB 0.507 41.356 40.800 0.081 0.000 1.098 380 D HN -0.076 nan 8.370 nan 0.000 0.541 381 F N 0.456 120.468 119.950 0.105 0.000 2.711 381 F HA 0.774 5.305 4.527 0.006 0.000 0.313 381 F C -0.955 174.925 175.800 0.133 0.000 1.141 381 F CA -1.025 57.100 58.000 0.209 0.000 0.941 381 F CB 1.019 40.173 39.000 0.256 0.000 1.349 381 F HN 0.111 nan 8.300 nan 0.000 0.464 382 S N 0.711 116.598 115.700 0.313 0.000 2.625 382 S HA 0.686 5.160 4.470 0.007 0.000 0.271 382 S C -1.309 173.406 174.600 0.191 0.000 1.161 382 S CA -1.051 57.220 58.200 0.118 0.000 0.820 382 S CB 1.447 64.681 63.200 0.056 0.000 1.137 382 S HN 0.754 nan 8.310 nan 0.000 0.470 383 I N 1.896 122.521 120.570 0.092 0.000 2.692 383 I HA 0.293 4.467 4.170 0.007 0.000 0.284 383 I C 1.341 177.507 176.117 0.081 0.000 1.159 383 I CA -0.039 61.312 61.300 0.085 0.000 1.423 383 I CB 0.049 38.071 38.000 0.037 0.000 1.380 383 I HN 1.006 nan 8.210 nan 0.000 0.580 384 A N 8.586 131.454 122.820 0.080 0.000 2.520 384 A HA 0.268 4.592 4.320 0.007 0.000 0.235 384 A C -2.057 175.548 177.584 0.035 0.000 1.065 384 A CA -0.778 51.292 52.037 0.054 0.000 0.764 384 A CB -0.915 18.113 19.000 0.046 0.000 1.002 384 A HN 0.536 nan 8.150 nan 0.000 0.502 385 P HA 0.174 nan 4.420 nan 0.000 0.260 385 P C 1.009 178.318 177.300 0.014 0.000 1.172 385 P CA 1.972 65.081 63.100 0.015 0.000 0.760 385 P CB 0.299 32.005 31.700 0.009 0.000 0.773 386 G N 2.165 110.972 108.800 0.012 0.000 2.166 386 G HA2 -0.200 3.764 3.960 0.007 0.000 0.260 386 G HA3 -0.200 3.764 3.960 0.007 0.000 0.260 386 G C 0.427 175.335 174.900 0.013 0.000 0.986 386 G CA 0.061 45.168 45.100 0.011 0.000 0.683 386 G HN 0.867 nan 8.290 nan 0.000 0.527 387 A N -0.650 122.180 122.820 0.018 0.000 2.363 387 A HA 0.741 5.065 4.320 0.007 0.000 0.270 387 A C 0.239 177.833 177.584 0.017 0.000 1.121 387 A CA 0.271 52.321 52.037 0.021 0.000 0.800 387 A CB 0.919 19.937 19.000 0.031 0.000 1.052 387 A HN 0.710 nan 8.150 nan 0.000 0.493 388 Q N 2.135 121.944 119.800 0.015 0.000 2.341 388 Q HA 0.464 4.808 4.340 0.007 0.000 0.268 388 Q C -1.001 175.004 176.000 0.008 0.000 1.013 388 Q CA -0.409 55.398 55.803 0.007 0.000 0.798 388 Q CB 0.769 29.510 28.738 0.004 0.000 1.253 388 Q HN 0.582 nan 8.270 nan 0.000 0.457 389 I N 3.452 124.023 120.570 0.001 0.000 2.471 389 I HA 0.144 4.318 4.170 0.007 0.000 0.286 389 I C 0.121 176.226 176.117 -0.019 0.000 1.079 389 I CA -0.052 61.257 61.300 0.015 0.000 1.398 389 I CB 0.656 38.677 38.000 0.035 0.000 1.403 389 I HN 0.683 nan 8.210 nan 0.000 0.530 390 Q N 6.809 126.636 119.800 0.045 0.000 2.271 390 Q HA 0.339 4.683 4.340 0.007 0.000 0.258 390 Q C -0.930 175.197 176.000 0.211 0.000 0.936 390 Q CA -0.236 55.603 55.803 0.060 0.000 0.909 390 Q CB 1.025 29.803 28.738 0.066 0.000 1.253 390 Q HN 0.593 nan 8.270 nan 0.000 0.440 391 H N 1.689 120.827 119.070 0.112 0.000 2.523 391 H HA 0.591 5.150 4.556 0.006 0.000 0.345 391 H C -0.506 174.906 175.328 0.140 0.000 1.261 391 H CA -1.105 55.036 56.048 0.156 0.000 1.343 391 H CB 1.414 31.339 29.762 0.272 0.000 1.650 391 H HN 0.562 nan 8.280 nan 0.000 0.591 392 K N 0.078 120.651 120.400 0.289 0.000 2.502 392 K HA 0.543 4.867 4.320 0.007 0.000 0.257 392 K C -1.302 175.442 176.600 0.239 0.000 0.938 392 K CA -0.921 55.491 56.287 0.209 0.000 0.819 392 K CB 2.563 35.146 32.500 0.139 0.000 1.333 392 K HN 0.372 nan 8.250 nan 0.000 0.434 393 S N 0.269 116.110 115.700 0.235 0.000 2.566 393 S HA 0.917 5.391 4.470 0.007 0.000 0.298 393 S C -0.495 174.242 174.600 0.227 0.000 1.083 393 S CA 0.216 58.586 58.200 0.283 0.000 0.978 393 S CB 1.547 64.953 63.200 0.343 0.000 1.073 393 S HN 1.019 nan 8.310 nan 0.000 0.491 394 G N 2.368 111.267 108.800 0.164 0.000 2.392 394 G HA2 0.206 4.170 3.960 0.007 0.000 0.260 394 G HA3 0.206 4.170 3.960 0.007 0.000 0.260 394 G C 0.235 175.077 174.900 -0.097 0.000 1.226 394 G CA -0.307 44.790 45.100 -0.006 0.000 0.913 394 G HN 0.550 nan 8.290 nan 0.000 0.483 395 I N 0.158 120.658 120.570 -0.118 0.000 2.226 395 I HA 0.006 4.180 4.170 0.007 0.000 0.245 395 I C 0.894 176.915 176.117 -0.160 0.000 1.100 395 I CA 1.538 62.686 61.300 -0.253 0.000 1.374 395 I CB -0.750 36.966 38.000 -0.473 0.000 1.057 395 I HN 0.022 nan 8.210 nan 0.000 0.413 396 V N 0.793 120.677 119.914 -0.050 0.000 2.487 396 V HA 0.300 4.424 4.120 0.007 0.000 0.298 396 V C 0.158 176.276 176.094 0.039 0.000 1.028 396 V CA -0.558 61.731 62.300 -0.018 0.000 0.860 396 V CB 1.849 33.688 31.823 0.025 0.000 0.991 396 V HN 0.101 nan 8.190 nan 0.000 0.427 397 S N 2.188 117.921 115.700 0.055 0.000 2.652 397 S HA 0.894 5.368 4.470 0.007 0.000 0.270 397 S C 0.418 175.182 174.600 0.273 0.000 1.243 397 S CA 0.112 58.414 58.200 0.169 0.000 0.999 397 S CB 1.746 65.025 63.200 0.132 0.000 0.973 397 S HN 1.177 nan 8.310 nan 0.000 0.544 398 G N -0.398 108.529 108.800 0.211 0.000 2.706 398 G HA2 0.563 4.527 3.960 0.007 0.000 0.307 398 G HA3 0.563 4.527 3.960 0.007 0.000 0.307 398 G C -1.894 172.804 174.900 -0.336 0.000 1.307 398 G CA -0.478 44.517 45.100 -0.175 0.000 0.790 398 G HN 0.622 nan 8.290 nan 0.000 0.503 399 V N 0.831 120.470 119.914 -0.459 0.000 2.448 399 V HA 0.318 4.442 4.120 0.007 0.000 0.295 399 V C 1.065 177.120 176.094 -0.066 0.000 1.025 399 V CA -0.348 61.800 62.300 -0.252 0.000 0.859 399 V CB 1.369 32.957 31.823 -0.392 0.000 0.988 399 V HN 0.887 nan 8.190 nan 0.000 0.431 400 Q N 2.614 122.438 119.800 0.041 0.000 2.050 400 Q HA 0.083 4.427 4.340 0.007 0.000 0.202 400 Q C 0.638 176.657 176.000 0.033 0.000 0.980 400 Q CA 1.637 57.465 55.803 0.042 0.000 0.840 400 Q CB 0.308 29.086 28.738 0.067 0.000 0.898 400 Q HN 0.917 nan 8.270 nan 0.000 0.424 401 A N -0.147 122.700 122.820 0.045 0.000 2.589 401 A HA 0.535 4.859 4.320 0.007 0.000 0.296 401 A C -1.904 175.718 177.584 0.064 0.000 1.062 401 A CA -0.595 51.473 52.037 0.051 0.000 0.686 401 A CB 1.538 20.569 19.000 0.051 0.000 1.282 401 A HN 0.116 nan 8.150 nan 0.000 0.404 402 L N 2.957 124.233 121.223 0.088 0.000 2.481 402 L HA 0.478 4.822 4.340 0.007 0.000 0.255 402 L C -2.637 174.313 176.870 0.132 0.000 1.192 402 L CA -1.515 53.383 54.840 0.097 0.000 0.924 402 L CB 1.714 43.829 42.059 0.093 0.000 1.179 402 L HN 0.444 nan 8.230 nan 0.000 0.491 403 P HA 0.247 nan 4.420 nan 0.000 0.282 403 P C -0.910 176.475 177.300 0.143 0.000 1.274 403 P CA 0.051 63.221 63.100 0.117 0.000 0.770 403 P CB 1.009 32.754 31.700 0.075 0.000 0.867 404 L N 3.978 125.330 121.223 0.215 0.000 2.330 404 L HA 0.720 5.064 4.340 0.007 0.000 0.271 404 L C 0.552 177.586 176.870 0.274 0.000 1.013 404 L CA -1.205 53.826 54.840 0.318 0.000 0.816 404 L CB 2.132 44.471 42.059 0.467 0.000 1.287 404 L HN 0.219 nan 8.230 nan 0.000 0.435 405 V N -1.409 118.696 119.914 0.317 0.000 3.078 405 V HA 0.810 4.934 4.120 0.007 0.000 0.311 405 V C -1.653 174.682 176.094 0.403 0.000 1.138 405 V CA -0.624 61.733 62.300 0.095 0.000 1.007 405 V CB 1.826 33.654 31.823 0.009 0.000 1.045 405 V HN 0.978 nan 8.190 nan 0.000 0.432 406 W N 0.404 121.774 121.300 0.117 0.000 3.059 406 W HA 0.726 5.390 4.660 0.006 0.000 0.329 406 W C -1.687 174.869 176.519 0.060 0.000 1.246 406 W CA -0.662 56.751 57.345 0.114 0.000 1.190 406 W CB 0.861 30.415 29.460 0.157 0.000 1.423 406 W HN 0.698 nan 8.180 nan 0.000 0.571 407 D N 2.086 122.644 120.400 0.263 0.000 2.316 407 D HA 0.336 4.980 4.640 0.007 0.000 0.245 407 D C -1.423 175.022 176.300 0.241 0.000 1.171 407 D CA -2.433 51.653 54.000 0.143 0.000 0.856 407 D CB 1.864 42.729 40.800 0.108 0.000 1.090 407 D HN 0.063 nan 8.370 nan 0.000 0.476 408 P HA -0.134 nan 4.420 nan 0.000 0.218 408 P C 0.923 178.302 177.300 0.130 0.000 1.146 408 P CA 1.274 64.495 63.100 0.200 0.000 0.813 408 P CB 0.155 31.910 31.700 0.091 0.000 0.778 409 A N -0.552 122.322 122.820 0.090 0.000 2.125 409 A HA -0.146 4.178 4.320 0.007 0.000 0.219 409 A C 1.987 179.607 177.584 0.060 0.000 1.156 409 A CA 2.087 54.160 52.037 0.060 0.000 0.671 409 A CB -1.620 17.406 19.000 0.044 0.000 0.794 409 A HN 0.366 nan 8.150 nan 0.000 0.459 410 T N -2.801 111.805 114.554 0.087 0.000 3.086 410 T HA 0.196 4.549 4.350 0.007 0.000 0.250 410 T C 0.781 175.505 174.700 0.041 0.000 1.074 410 T CA 0.617 62.758 62.100 0.067 0.000 0.988 410 T CB -0.731 68.190 68.868 0.089 0.000 0.988 410 T HN 0.508 nan 8.240 nan 0.000 0.530 411 T N -0.695 113.883 114.554 0.041 0.000 2.897 411 T HA 0.557 4.911 4.350 0.007 0.000 0.278 411 T C -0.669 174.010 174.700 -0.036 0.000 0.981 411 T CA -0.935 61.146 62.100 -0.031 0.000 0.973 411 T CB 1.911 70.757 68.868 -0.037 0.000 1.092 411 T HN 0.248 nan 8.240 nan 0.000 0.543 412 K N 0.403 120.757 120.400 -0.077 0.000 2.541 412 K HA 0.587 4.911 4.320 0.007 0.000 0.250 412 K C -0.920 175.636 176.600 -0.074 0.000 0.950 412 K CA -0.851 55.401 56.287 -0.059 0.000 0.805 412 K CB 1.669 34.137 32.500 -0.053 0.000 1.166 412 K HN 0.908 nan 8.250 nan 0.000 0.430 413 A N 3.893 126.684 122.820 -0.049 0.000 2.409 413 A HA 0.325 4.649 4.320 0.007 0.000 0.267 413 A C 0.175 177.735 177.584 -0.040 0.000 1.127 413 A CA -0.454 51.555 52.037 -0.047 0.000 0.795 413 A CB 0.399 19.383 19.000 -0.027 0.000 1.061 413 A HN 0.500 nan 8.150 nan 0.000 0.502 414 V N 0.000 119.887 119.914 -0.045 0.000 2.409 414 V HA 0.000 4.124 4.120 0.007 0.000 0.244 414 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 414 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556