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 2afa_1_F DATA FIRST_RESID 3 DATA SEQUENCE LKWFNTLSHN RWLEQETDRI FNFGKNAVVP TGFGWLGNKG QIKEEXGTHL DATA SEQUENCE WITARXLHVY SVAASXGRPG AYDLVDHGIK AXNGALRDKK YGGWYACVND DATA SEQUENCE QGVVDASKQG YQHFFALLGA ASAVTTGHPE ARKLLDYTIE VIEKYFWSEE DATA SEQUENCE EQXCLESWDE AFSQTEDYRG GNANXHAVEA FLIVYDVTHD KKWLDRALRI DATA SEQUENCE ASVIIHDVAR NGDYRVNEHF DSQWNPIRDY NKDNPAHRFR AYGGTPGHWI DATA SEQUENCE EWGRLXLHLH AALEARFETP PAWLLEDAKG LFHATIRDAW APDGADGFVY DATA SEQUENCE SVXDWDGKPI VRERVRWPIV EAXGTAYALY TLTDDSQYEE WYQKWWDYCI DATA SEQUENCE KYLXDYENGS WWQELDADNK VTTXXXXGKQ DIYHLLHCLV IPRLPLAPGL DATA SEQUENCE APAVAAGLLD INA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.732 176.870 -0.230 0.000 1.165 3 L CA 0.000 54.688 54.840 -0.253 0.000 0.813 3 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 4 K N 0.747 121.132 120.400 -0.024 0.000 2.300 4 K HA 0.227 4.547 4.320 -0.000 0.000 0.264 4 K C -0.685 176.066 176.600 0.252 0.000 1.083 4 K CA -0.332 55.987 56.287 0.053 0.000 0.958 4 K CB 0.802 33.353 32.500 0.085 0.000 1.318 4 K HN 0.271 nan 8.250 nan 0.000 0.448 5 W N 1.306 122.467 121.300 -0.232 0.000 3.033 5 W HA 0.194 4.854 4.660 -0.000 0.000 0.250 5 W C 0.271 176.751 176.519 -0.067 0.000 1.105 5 W CA -0.526 56.651 57.345 -0.280 0.000 1.655 5 W CB -0.332 28.734 29.460 -0.657 0.000 1.001 5 W HN 0.281 nan 8.180 nan 0.000 0.653 6 F N 2.490 122.512 119.950 0.119 0.000 2.629 6 F HA -0.054 4.473 4.527 -0.000 0.000 0.369 6 F C 1.319 177.223 175.800 0.173 0.000 1.125 6 F CA 0.344 58.396 58.000 0.087 0.000 1.330 6 F CB -0.834 38.038 39.000 -0.213 0.000 1.071 6 F HN 0.145 nan 8.300 nan 0.000 0.595 7 N N -1.437 117.529 118.700 0.442 0.000 2.693 7 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 7 N C -0.617 175.039 175.510 0.243 0.000 1.119 7 N CA 0.803 54.039 53.050 0.310 0.000 0.717 7 N CB -1.206 37.463 38.487 0.304 0.000 1.071 7 N HN 0.721 nan 8.380 nan 0.000 0.555 8 T N -2.853 111.853 114.554 0.253 0.000 2.823 8 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 8 T C 1.095 175.890 174.700 0.158 0.000 0.998 8 T CA -1.016 61.195 62.100 0.185 0.000 0.994 8 T CB 1.855 70.829 68.868 0.175 0.000 0.960 8 T HN 0.085 nan 8.240 nan 0.000 0.448 9 L N 2.243 123.531 121.223 0.109 0.000 2.131 9 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 9 L C 3.033 179.938 176.870 0.059 0.000 1.092 9 L CA 1.501 56.388 54.840 0.079 0.000 0.759 9 L CB -0.575 41.520 42.059 0.060 0.000 0.903 9 L HN 0.930 nan 8.230 nan 0.000 0.435 10 S N -1.282 114.450 115.700 0.055 0.000 2.356 10 S HA -0.289 4.181 4.470 -0.000 0.000 0.223 10 S C 1.948 176.559 174.600 0.019 0.000 1.032 10 S CA 1.365 59.579 58.200 0.023 0.000 1.005 10 S CB -0.640 62.560 63.200 -0.001 0.000 0.867 10 S HN 0.515 nan 8.310 nan 0.000 0.449 11 H N 2.533 121.555 119.070 -0.080 0.000 2.357 11 H HA 0.094 4.650 4.556 -0.000 0.000 0.301 11 H C 1.870 177.223 175.328 0.041 0.000 1.082 11 H CA 1.945 57.912 56.048 -0.134 0.000 1.342 11 H CB -0.650 29.027 29.762 -0.143 0.000 1.389 11 H HN 0.332 nan 8.280 nan 0.000 0.511 12 N N 0.264 118.951 118.700 -0.021 0.000 2.223 12 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 12 N C 1.899 177.374 175.510 -0.058 0.000 1.016 12 N CA 0.978 54.002 53.050 -0.044 0.000 0.863 12 N CB -0.191 38.328 38.487 0.053 0.000 0.983 12 N HN 0.384 nan 8.380 nan 0.000 0.429 13 R N -1.066 119.417 120.500 -0.029 0.000 2.092 13 R HA -0.110 4.229 4.340 -0.000 0.000 0.231 13 R C 1.915 178.162 176.300 -0.089 0.000 1.119 13 R CA 1.008 57.083 56.100 -0.042 0.000 0.970 13 R CB -0.330 29.960 30.300 -0.017 0.000 0.864 13 R HN 0.345 nan 8.270 nan 0.000 0.440 14 W N 1.542 122.705 121.300 -0.230 0.000 2.355 14 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 14 W C 1.626 177.979 176.519 -0.276 0.000 1.206 14 W CA 1.391 58.574 57.345 -0.271 0.000 1.284 14 W CB -0.323 28.906 29.460 -0.386 0.000 1.145 14 W HN -0.038 nan 8.180 nan 0.000 0.502 15 L N 0.181 121.312 121.223 -0.154 0.000 2.012 15 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 15 L C 2.506 179.244 176.870 -0.221 0.000 1.073 15 L CA 2.120 56.863 54.840 -0.163 0.000 0.748 15 L CB -1.135 40.890 42.059 -0.056 0.000 0.891 15 L HN 0.101 nan 8.230 nan 0.000 0.431 16 E N -0.029 120.067 120.200 -0.172 0.000 2.110 16 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 16 E C 2.209 178.690 176.600 -0.198 0.000 0.988 16 E CA 1.216 57.532 56.400 -0.140 0.000 0.804 16 E CB 0.059 29.716 29.700 -0.071 0.000 0.745 16 E HN 0.493 nan 8.360 nan 0.000 0.458 17 Q N 0.036 119.671 119.800 -0.275 0.000 2.084 17 Q HA -0.226 4.113 4.340 -0.000 0.000 0.202 17 Q C 2.081 177.883 176.000 -0.329 0.000 0.978 17 Q CA 1.682 57.314 55.803 -0.286 0.000 0.844 17 Q CB -0.070 28.464 28.738 -0.340 0.000 0.898 17 Q HN 0.174 nan 8.270 nan 0.000 0.426 18 E N 0.091 119.985 120.200 -0.509 0.000 2.106 18 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 18 E C 1.716 178.166 176.600 -0.251 0.000 0.984 18 E CA 1.755 57.922 56.400 -0.389 0.000 0.806 18 E CB -0.224 29.160 29.700 -0.525 0.000 0.750 18 E HN 0.216 nan 8.360 nan 0.000 0.458 19 T N 1.055 115.431 114.554 -0.298 0.000 2.720 19 T HA -0.151 4.198 4.350 -0.000 0.000 0.268 19 T C 1.194 175.580 174.700 -0.523 0.000 1.037 19 T CA 1.489 63.316 62.100 -0.455 0.000 1.144 19 T CB -0.397 68.211 68.868 -0.434 0.000 0.864 19 T HN 0.236 nan 8.240 nan 0.000 0.444 20 D N 0.462 120.724 120.400 -0.231 0.000 2.178 20 D HA -0.042 4.597 4.640 -0.000 0.000 0.202 20 D C 2.250 178.557 176.300 0.013 0.000 0.974 20 D CA 0.690 54.678 54.000 -0.019 0.000 0.841 20 D CB -0.207 40.614 40.800 0.035 0.000 0.953 20 D HN 0.308 nan 8.370 nan 0.000 0.478 21 R N 0.332 120.807 120.500 -0.042 0.000 2.148 21 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 21 R C 1.935 178.267 176.300 0.054 0.000 1.103 21 R CA 0.610 56.727 56.100 0.027 0.000 0.983 21 R CB 0.116 30.430 30.300 0.024 0.000 0.874 21 R HN 0.077 nan 8.270 nan 0.000 0.451 22 I N -0.099 120.439 120.570 -0.053 0.000 2.400 22 I HA -0.142 4.027 4.170 -0.000 0.000 0.248 22 I C 1.743 177.929 176.117 0.115 0.000 1.109 22 I CA 0.890 62.165 61.300 -0.042 0.000 1.425 22 I CB -1.056 36.805 38.000 -0.232 0.000 1.094 22 I HN 0.051 nan 8.210 nan 0.000 0.425 23 F N 2.055 122.043 119.950 0.063 0.000 2.126 23 F HA -0.179 4.347 4.527 -0.000 0.000 0.299 23 F C 2.414 178.352 175.800 0.229 0.000 1.096 23 F CA 1.016 59.092 58.000 0.126 0.000 1.255 23 F CB -1.385 37.691 39.000 0.126 0.000 0.997 23 F HN 0.193 nan 8.300 nan 0.000 0.479 24 N N -0.258 118.658 118.700 0.360 0.000 2.166 24 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 24 N C 1.925 177.568 175.510 0.221 0.000 1.019 24 N CA 1.080 54.275 53.050 0.241 0.000 0.856 24 N CB -0.930 37.661 38.487 0.174 0.000 0.993 24 N HN 0.244 nan 8.380 nan 0.000 0.426 25 F N 1.495 121.509 119.950 0.106 0.000 2.051 25 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 25 F C 2.299 178.156 175.800 0.096 0.000 1.122 25 F CA 1.834 59.877 58.000 0.071 0.000 1.201 25 F CB -0.753 38.265 39.000 0.030 0.000 0.978 25 F HN 0.043 nan 8.300 nan 0.000 0.472 26 G N 0.311 109.280 108.800 0.280 0.000 2.498 26 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.219 26 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.219 26 G C 1.530 176.538 174.900 0.179 0.000 1.119 26 G CA 0.798 46.022 45.100 0.207 0.000 0.766 26 G HN 0.556 nan 8.290 nan 0.000 0.552 27 K N 0.107 120.596 120.400 0.148 0.000 2.362 27 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 27 K C 1.646 178.212 176.600 -0.057 0.000 1.046 27 K CA 1.242 57.517 56.287 -0.020 0.000 0.952 27 K CB -0.219 32.241 32.500 -0.067 0.000 0.753 27 K HN 0.168 nan 8.250 nan 0.000 0.466 28 N N 0.460 119.105 118.700 -0.091 0.000 2.521 28 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 28 N C 1.065 176.528 175.510 -0.080 0.000 1.146 28 N CA 0.500 53.479 53.050 -0.118 0.000 0.893 28 N CB 0.272 38.646 38.487 -0.188 0.000 0.975 28 N HN 0.423 nan 8.380 nan 0.000 0.451 29 A N -0.479 122.341 122.820 0.001 0.000 2.208 29 A HA 0.120 4.440 4.320 -0.000 0.000 0.209 29 A C 0.484 178.112 177.584 0.074 0.000 1.161 29 A CA -0.050 52.041 52.037 0.090 0.000 0.782 29 A CB 0.036 19.155 19.000 0.199 0.000 0.816 29 A HN 0.026 nan 8.150 nan 0.000 0.477 30 V N 1.612 121.484 119.914 -0.070 0.000 2.540 30 V HA 0.264 4.384 4.120 -0.000 0.000 0.297 30 V C 0.365 176.295 176.094 -0.274 0.000 1.024 30 V CA 0.494 62.558 62.300 -0.394 0.000 1.105 30 V CB 0.216 31.725 31.823 -0.524 0.000 0.938 30 V HN 0.461 nan 8.190 nan 0.000 0.482 31 V N 3.129 122.894 119.914 -0.249 0.000 3.130 31 V HA 0.557 4.676 4.120 -0.000 0.000 0.310 31 V C -2.261 173.817 176.094 -0.026 0.000 1.158 31 V CA -2.039 60.199 62.300 -0.103 0.000 1.029 31 V CB 1.695 33.490 31.823 -0.045 0.000 1.057 31 V HN 0.471 nan 8.190 nan 0.000 0.436 32 P HA -0.123 nan 4.420 nan 0.000 0.216 32 P C 1.353 178.640 177.300 -0.022 0.000 1.150 32 P CA 2.523 65.628 63.100 0.009 0.000 0.843 32 P CB -0.007 31.685 31.700 -0.014 0.000 0.787 33 T N -5.680 108.853 114.554 -0.035 0.000 3.107 33 T HA 0.514 4.864 4.350 -0.000 0.000 0.249 33 T C 0.966 175.611 174.700 -0.091 0.000 1.096 33 T CA 0.332 62.400 62.100 -0.053 0.000 1.012 33 T CB 0.068 68.928 68.868 -0.014 0.000 0.977 33 T HN 0.266 nan 8.240 nan 0.000 0.527 34 G N 1.102 109.828 108.800 -0.124 0.000 2.174 34 G HA2 0.239 4.199 3.960 -0.000 0.000 0.070 34 G HA3 0.239 4.199 3.960 -0.000 0.000 0.070 34 G C -1.661 173.038 174.900 -0.334 0.000 1.120 34 G CA -0.964 44.018 45.100 -0.198 0.000 1.194 34 G HN 0.254 nan 8.290 nan 0.000 0.435 35 F N 2.320 122.310 119.950 0.066 0.000 2.467 35 F HA 0.663 5.190 4.527 -0.000 0.000 0.336 35 F C 1.083 176.881 175.800 -0.003 0.000 1.123 35 F CA 0.209 58.220 58.000 0.019 0.000 0.964 35 F CB 2.003 40.992 39.000 -0.017 0.000 1.136 35 F HN 0.715 nan 8.300 nan 0.000 0.447 36 G N 1.354 110.245 108.800 0.151 0.000 2.516 36 G HA2 0.026 3.986 3.960 -0.000 0.000 0.276 36 G HA3 0.026 3.986 3.960 -0.000 0.000 0.276 36 G C -1.528 173.477 174.900 0.175 0.000 1.390 36 G CA -0.385 44.805 45.100 0.151 0.000 1.050 36 G HN 0.682 nan 8.290 nan 0.000 0.519 37 W N 1.127 122.422 121.300 -0.010 0.000 2.278 37 W HA 0.519 5.178 4.660 -0.000 0.000 0.317 37 W C -0.914 175.608 176.519 0.006 0.000 1.030 37 W CA -0.996 56.329 57.345 -0.033 0.000 1.334 37 W CB 0.264 29.707 29.460 -0.029 0.000 1.215 37 W HN 0.188 nan 8.180 nan 0.000 0.405 38 L N 6.170 127.459 121.223 0.110 0.000 2.380 38 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 38 L C 1.300 178.313 176.870 0.238 0.000 1.138 38 L CA -0.068 54.844 54.840 0.120 0.000 0.832 38 L CB 0.254 42.311 42.059 -0.003 0.000 1.124 38 L HN 0.436 nan 8.230 nan 0.000 0.454 39 G N 1.097 110.038 108.800 0.236 0.000 2.525 39 G HA2 0.057 4.017 3.960 -0.000 0.000 0.287 39 G HA3 0.057 4.017 3.960 -0.000 0.000 0.287 39 G C 0.626 175.688 174.900 0.270 0.000 1.350 39 G CA -0.557 44.704 45.100 0.268 0.000 1.039 39 G HN 0.702 nan 8.290 nan 0.000 0.513 40 N N -0.653 118.199 118.700 0.254 0.000 2.609 40 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 40 N C 1.134 176.753 175.510 0.181 0.000 1.157 40 N CA 0.690 53.879 53.050 0.231 0.000 0.918 40 N CB 0.341 39.012 38.487 0.307 0.000 0.978 40 N HN 0.438 nan 8.380 nan 0.000 0.448 41 K N -1.105 119.414 120.400 0.198 0.000 2.447 41 K HA 0.204 4.524 4.320 -0.000 0.000 0.205 41 K C 0.633 177.321 176.600 0.146 0.000 1.059 41 K CA 0.124 56.510 56.287 0.165 0.000 1.065 41 K CB 1.158 33.727 32.500 0.115 0.000 0.885 41 K HN 0.046 nan 8.250 nan 0.000 0.545 42 G N 2.302 111.172 108.800 0.116 0.000 2.157 42 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 42 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 42 G C -0.033 174.741 174.900 -0.210 0.000 0.979 42 G CA 0.368 45.253 45.100 -0.359 0.000 0.650 42 G HN 0.337 nan 8.290 nan 0.000 0.529 43 Q N 0.698 120.475 119.800 -0.039 0.000 2.260 43 Q HA 0.634 4.974 4.340 -0.000 0.000 0.242 43 Q C 0.213 176.228 176.000 0.024 0.000 0.932 43 Q CA -0.768 55.030 55.803 -0.009 0.000 0.891 43 Q CB 1.348 30.106 28.738 0.033 0.000 1.222 43 Q HN 0.471 nan 8.270 nan 0.000 0.453 44 I N 1.563 122.147 120.570 0.023 0.000 2.441 44 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 44 I C 0.288 176.455 176.117 0.084 0.000 1.049 44 I CA -0.323 61.014 61.300 0.062 0.000 1.381 44 I CB 0.692 38.713 38.000 0.035 0.000 1.409 44 I HN 0.395 nan 8.210 nan 0.000 0.523 45 K N 6.100 126.580 120.400 0.134 0.000 2.296 45 K HA 0.188 4.507 4.320 -0.000 0.000 0.257 45 K C 0.582 177.203 176.600 0.036 0.000 1.088 45 K CA -0.216 56.119 56.287 0.080 0.000 0.980 45 K CB 0.819 33.369 32.500 0.083 0.000 1.430 45 K HN 0.509 nan 8.250 nan 0.000 0.441 46 E N 1.823 122.036 120.200 0.022 0.000 2.171 46 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 46 E C 0.948 177.539 176.600 -0.014 0.000 0.997 46 E CA 1.097 57.503 56.400 0.010 0.000 0.810 46 E CB 0.219 29.922 29.700 0.004 0.000 0.738 46 E HN 0.592 nan 8.360 nan 0.000 0.467 50 T N 1.419 116.032 114.554 0.098 0.000 2.781 50 T HA 0.539 4.889 4.350 -0.000 0.000 0.305 50 T C -0.516 174.232 174.700 0.079 0.000 1.001 50 T CA -0.118 62.052 62.100 0.117 0.000 0.950 50 T CB 0.311 69.212 68.868 0.055 0.000 0.955 50 T HN 0.440 nan 8.240 nan 0.000 0.471 51 H N 1.671 120.745 119.070 0.006 0.000 2.505 51 H HA 0.296 4.852 4.556 -0.000 0.000 0.351 51 H C 1.002 176.262 175.328 -0.114 0.000 1.151 51 H CA -0.996 55.036 56.048 -0.026 0.000 1.339 51 H CB 0.905 30.564 29.762 -0.173 0.000 1.483 51 H HN 0.348 nan 8.280 nan 0.000 0.558 52 L N 2.532 123.808 121.223 0.088 0.000 2.044 52 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 52 L C 1.959 178.786 176.870 -0.072 0.000 1.075 52 L CA 1.268 56.109 54.840 0.001 0.000 0.747 52 L CB -0.605 41.464 42.059 0.017 0.000 0.903 52 L HN 0.809 nan 8.230 nan 0.000 0.435 53 W N -0.088 121.131 121.300 -0.136 0.000 2.358 53 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 53 W C 2.066 178.364 176.519 -0.368 0.000 1.208 53 W CA 1.126 58.281 57.345 -0.316 0.000 1.274 53 W CB -1.440 27.829 29.460 -0.319 0.000 1.138 53 W HN 0.177 nan 8.180 nan 0.000 0.515 54 I N 1.531 121.499 120.570 -1.004 0.000 2.252 54 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 54 I C 2.563 178.440 176.117 -0.399 0.000 1.102 54 I CA 2.085 62.854 61.300 -0.885 0.000 1.385 54 I CB -0.939 36.468 38.000 -0.989 0.000 1.064 54 I HN -0.078 nan 8.210 nan 0.000 0.414 55 T N 0.795 115.230 114.554 -0.197 0.000 2.788 55 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 55 T C 2.022 176.683 174.700 -0.064 0.000 1.044 55 T CA 1.441 63.576 62.100 0.059 0.000 1.139 55 T CB -0.214 68.710 68.868 0.093 0.000 0.867 55 T HN 0.470 nan 8.240 nan 0.000 0.454 56 A N 1.568 124.283 122.820 -0.175 0.000 1.898 56 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 56 A C 1.603 179.078 177.584 -0.181 0.000 1.181 56 A CA 0.688 52.619 52.037 -0.178 0.000 0.620 56 A CB -0.291 18.599 19.000 -0.182 0.000 0.819 56 A HN 0.380 nan 8.150 nan 0.000 0.442 60 H N 0.182 119.195 119.070 -0.095 0.000 2.326 60 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 60 H C 1.813 177.099 175.328 -0.069 0.000 1.081 60 H CA 3.007 59.028 56.048 -0.045 0.000 1.334 60 H CB -0.211 29.551 29.762 -0.001 0.000 1.385 60 H HN 0.098 nan 8.280 nan 0.000 0.504 61 V N 0.227 119.954 119.914 -0.311 0.000 2.282 61 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 61 V C 1.969 177.705 176.094 -0.597 0.000 1.057 61 V CA 2.192 64.214 62.300 -0.464 0.000 1.032 61 V CB -0.798 30.735 31.823 -0.482 0.000 0.645 61 V HN 0.507 nan 8.190 nan 0.000 0.447 62 Y N 0.067 120.222 120.300 -0.243 0.000 2.561 62 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 62 Y C 2.641 178.420 175.900 -0.201 0.000 1.141 62 Y CA 0.853 58.787 58.100 -0.275 0.000 1.303 62 Y CB -0.479 37.862 38.460 -0.198 0.000 1.015 62 Y HN 0.165 nan 8.280 nan 0.000 0.547 63 S N -0.721 114.929 115.700 -0.083 0.000 2.371 63 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 63 S C 2.239 176.789 174.600 -0.084 0.000 1.029 63 S CA 1.235 59.417 58.200 -0.030 0.000 0.978 63 S CB -0.512 62.673 63.200 -0.024 0.000 0.833 63 S HN 0.229 nan 8.310 nan 0.000 0.466 64 V N 2.220 122.024 119.914 -0.184 0.000 2.295 64 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 64 V C 2.682 178.700 176.094 -0.126 0.000 1.049 64 V CA 1.720 63.946 62.300 -0.122 0.000 1.024 64 V CB -1.256 30.502 31.823 -0.110 0.000 0.648 64 V HN 0.530 nan 8.190 nan 0.000 0.447 65 A N 0.086 122.686 122.820 -0.368 0.000 1.908 65 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 65 A C 2.426 179.870 177.584 -0.234 0.000 1.181 65 A CA 2.274 53.931 52.037 -0.633 0.000 0.627 65 A CB -0.824 17.424 19.000 -1.252 0.000 0.818 65 A HN 0.591 nan 8.150 nan 0.000 0.445 66 A N -0.556 122.199 122.820 -0.110 0.000 1.902 66 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 66 A C 1.815 179.387 177.584 -0.019 0.000 1.181 66 A CA 1.395 53.428 52.037 -0.006 0.000 0.623 66 A CB -0.683 18.388 19.000 0.118 0.000 0.818 66 A HN 0.443 nan 8.150 nan 0.000 0.443 70 R N 1.810 122.308 120.500 -0.003 0.000 2.202 70 R HA 0.533 4.873 4.340 -0.000 0.000 0.334 70 R C -2.431 173.871 176.300 0.002 0.000 1.036 70 R CA -1.965 54.138 56.100 0.005 0.000 0.878 70 R CB 0.487 30.781 30.300 -0.010 0.000 1.067 70 R HN 0.104 nan 8.270 nan 0.000 0.457 71 P HA 0.094 nan 4.420 nan 0.000 0.266 71 P C 0.676 177.980 177.300 0.006 0.000 1.195 71 P CA 0.726 63.832 63.100 0.010 0.000 0.768 71 P CB 0.866 32.570 31.700 0.008 0.000 0.838 72 G N 1.862 110.669 108.800 0.012 0.000 2.320 72 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.242 72 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.242 72 G C 1.281 176.156 174.900 -0.042 0.000 1.033 72 G CA 0.635 45.725 45.100 -0.018 0.000 0.620 72 G HN 0.688 nan 8.290 nan 0.000 0.517 73 A N -0.313 122.497 122.820 -0.017 0.000 1.902 73 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 73 A C 2.016 179.644 177.584 0.073 0.000 1.181 73 A CA 2.325 54.357 52.037 -0.009 0.000 0.623 73 A CB -0.619 18.380 19.000 -0.002 0.000 0.818 73 A HN 1.258 nan 8.150 nan 0.000 0.443 74 Y N 0.950 121.242 120.300 -0.014 0.000 2.274 74 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 74 Y C 1.900 177.833 175.900 0.055 0.000 1.145 74 Y CA 1.738 59.857 58.100 0.031 0.000 1.203 74 Y CB -0.241 38.229 38.460 0.018 0.000 0.984 74 Y HN 0.350 nan 8.280 nan 0.000 0.533 75 D N -0.105 120.301 120.400 0.010 0.000 2.144 75 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 75 D C 2.233 178.496 176.300 -0.062 0.000 0.984 75 D CA 1.327 55.289 54.000 -0.064 0.000 0.834 75 D CB -0.221 40.558 40.800 -0.035 0.000 0.955 75 D HN 0.399 nan 8.370 nan 0.000 0.465 76 L N -0.062 121.119 121.223 -0.070 0.000 2.141 76 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 76 L C 2.491 179.450 176.870 0.148 0.000 1.094 76 L CA 0.357 55.196 54.840 -0.002 0.000 0.763 76 L CB -0.263 41.615 42.059 -0.302 0.000 0.908 76 L HN -0.059 nan 8.230 nan 0.000 0.437 77 V N 0.283 120.224 119.914 0.046 0.000 2.295 77 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 77 V C 2.204 178.247 176.094 -0.085 0.000 1.049 77 V CA 2.264 64.574 62.300 0.018 0.000 1.024 77 V CB -0.445 31.381 31.823 0.005 0.000 0.648 77 V HN 0.492 nan 8.190 nan 0.000 0.447 78 D N -0.873 119.436 120.400 -0.152 0.000 2.123 78 D HA -0.283 4.357 4.640 -0.000 0.000 0.196 78 D C 2.190 178.457 176.300 -0.055 0.000 0.992 78 D CA 1.638 55.580 54.000 -0.097 0.000 0.833 78 D CB -0.236 40.536 40.800 -0.047 0.000 0.954 78 D HN 0.594 nan 8.370 nan 0.000 0.455 79 H N -0.544 118.472 119.070 -0.090 0.000 2.387 79 H HA -0.060 4.495 4.556 -0.000 0.000 0.299 79 H C 2.005 177.286 175.328 -0.078 0.000 1.090 79 H CA 1.770 57.754 56.048 -0.108 0.000 1.332 79 H CB -0.359 29.305 29.762 -0.163 0.000 1.386 79 H HN 0.305 nan 8.280 nan 0.000 0.516 80 G N 1.079 109.938 108.800 0.099 0.000 2.402 80 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 80 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 80 G C 2.015 176.879 174.900 -0.061 0.000 1.162 80 G CA 0.781 45.968 45.100 0.145 0.000 0.777 80 G HN 0.410 nan 8.290 nan 0.000 0.539 81 I N 0.313 120.804 120.570 -0.132 0.000 2.226 81 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 81 I C 2.774 178.813 176.117 -0.129 0.000 1.100 81 I CA 1.160 62.357 61.300 -0.172 0.000 1.374 81 I CB -0.141 37.644 38.000 -0.359 0.000 1.057 81 I HN 0.131 nan 8.210 nan 0.000 0.413 82 K N 1.002 121.308 120.400 -0.157 0.000 2.148 82 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 82 K C 1.207 177.719 176.600 -0.147 0.000 1.050 82 K CA 0.767 56.972 56.287 -0.136 0.000 0.942 82 K CB -0.144 32.264 32.500 -0.153 0.000 0.724 82 K HN 0.273 nan 8.250 nan 0.000 0.446 86 G N 0.220 109.054 108.800 0.056 0.000 3.341 86 G HA2 0.591 4.551 3.960 -0.000 0.000 0.177 86 G HA3 0.591 4.551 3.960 -0.000 0.000 0.177 86 G C 1.007 175.956 174.900 0.081 0.000 1.236 86 G CA 0.414 45.534 45.100 0.032 0.000 0.888 86 G HN 0.065 nan 8.290 nan 0.000 0.644 87 A N -0.628 122.235 122.820 0.072 0.000 2.032 87 A HA -0.003 4.316 4.320 -0.000 0.000 0.221 87 A C 2.375 180.103 177.584 0.239 0.000 1.165 87 A CA 1.506 53.614 52.037 0.117 0.000 0.645 87 A CB -0.525 18.510 19.000 0.059 0.000 0.807 87 A HN 0.363 nan 8.150 nan 0.000 0.453 88 L N -1.329 120.039 121.223 0.241 0.000 2.179 88 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 88 L C 1.638 178.724 176.870 0.361 0.000 1.096 88 L CA 0.306 55.360 54.840 0.357 0.000 0.779 88 L CB -0.108 42.123 42.059 0.287 0.000 0.922 88 L HN 0.351 nan 8.230 nan 0.000 0.443 89 R N 1.086 121.731 120.500 0.242 0.000 2.389 89 R HA -0.014 4.326 4.340 -0.000 0.000 0.295 89 R C -0.375 175.750 176.300 -0.291 0.000 1.075 89 R CA -0.336 55.685 56.100 -0.131 0.000 1.005 89 R CB 0.449 30.666 30.300 -0.138 0.000 0.987 89 R HN -0.081 nan 8.270 nan 0.000 0.452 90 D N 4.273 124.291 120.400 -0.636 0.000 2.344 90 D HA 0.006 4.646 4.640 -0.000 0.000 0.253 90 D C 0.267 176.434 176.300 -0.222 0.000 1.255 90 D CA -0.021 53.628 54.000 -0.584 0.000 0.894 90 D CB 1.008 41.446 40.800 -0.604 0.000 1.067 90 D HN 0.433 nan 8.370 nan 0.000 0.492 91 K N 3.448 123.788 120.400 -0.100 0.000 2.365 91 K HA -0.115 4.204 4.320 -0.000 0.000 0.199 91 K C 1.487 178.010 176.600 -0.129 0.000 1.045 91 K CA 0.564 56.788 56.287 -0.105 0.000 0.962 91 K CB 0.395 32.859 32.500 -0.060 0.000 0.759 91 K HN 0.429 nan 8.250 nan 0.000 0.469 92 K N -0.281 120.006 120.400 -0.187 0.000 2.161 92 K HA 0.005 4.324 4.320 -0.000 0.000 0.205 92 K C 1.291 177.699 176.600 -0.320 0.000 1.035 92 K CA 0.500 56.578 56.287 -0.347 0.000 0.970 92 K CB 0.157 32.274 32.500 -0.639 0.000 0.866 92 K HN -0.052 nan 8.250 nan 0.000 0.461 93 Y N 0.413 120.737 120.300 0.040 0.000 2.482 93 Y HA 0.309 4.859 4.550 -0.000 0.000 0.270 93 Y C 0.836 176.827 175.900 0.151 0.000 1.152 93 Y CA 0.233 58.391 58.100 0.097 0.000 1.292 93 Y CB 0.467 38.985 38.460 0.096 0.000 1.070 93 Y HN 0.346 nan 8.280 nan 0.000 0.528 94 G N -0.459 108.437 108.800 0.159 0.000 2.746 94 G HA2 0.320 4.280 3.960 -0.000 0.000 0.685 94 G HA3 0.320 4.280 3.960 -0.000 0.000 0.685 94 G C 0.238 175.206 174.900 0.112 0.000 1.350 94 G CA -0.499 44.682 45.100 0.136 0.000 0.837 94 G HN 1.120 nan 8.290 nan 0.000 0.564 95 G N -0.945 107.779 108.800 -0.128 0.000 2.593 95 G HA2 0.099 4.058 3.960 -0.000 0.000 0.237 95 G HA3 0.099 4.058 3.960 -0.000 0.000 0.237 95 G C 0.004 174.567 174.900 -0.562 0.000 1.312 95 G CA 0.514 45.508 45.100 -0.176 0.000 0.896 95 G HN 1.869 nan 8.290 nan 0.000 0.574 96 W N -0.772 120.686 121.300 0.265 0.000 2.998 96 W HA 0.534 5.193 4.660 -0.000 0.000 0.335 96 W C -0.648 175.854 176.519 -0.028 0.000 1.110 96 W CA -1.140 56.172 57.345 -0.054 0.000 1.230 96 W CB 1.265 30.658 29.460 -0.111 0.000 1.405 96 W HN 0.522 nan 8.180 nan 0.000 0.493 97 Y N 1.025 121.491 120.300 0.277 0.000 2.550 97 Y HA 0.114 4.664 4.550 -0.000 0.000 0.343 97 Y C 1.482 177.478 175.900 0.160 0.000 1.245 97 Y CA 0.715 58.922 58.100 0.177 0.000 1.462 97 Y CB 0.222 38.749 38.460 0.112 0.000 1.340 97 Y HN 0.565 nan 8.280 nan 0.000 0.604 98 A N 1.123 124.117 122.820 0.291 0.000 1.930 98 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 98 A C 0.704 178.360 177.584 0.120 0.000 1.175 98 A CA 1.438 53.594 52.037 0.199 0.000 0.627 98 A CB -0.284 18.826 19.000 0.183 0.000 0.815 98 A HN 0.719 nan 8.150 nan 0.000 0.443 99 C N -1.017 118.322 119.300 0.065 0.000 3.006 99 C HA 0.583 5.042 4.460 -0.000 0.000 0.359 99 C C -0.965 174.001 174.990 -0.039 0.000 1.103 99 C CA -0.197 58.773 59.018 -0.081 0.000 1.286 99 C CB 0.808 28.355 27.740 -0.321 0.000 1.694 99 C HN 1.102 nan 8.230 nan 0.000 0.511 100 V N 3.632 123.528 119.914 -0.030 0.000 3.181 100 V HA 0.923 5.043 4.120 -0.000 0.000 0.308 100 V C -1.066 175.011 176.094 -0.027 0.000 1.214 100 V CA -0.455 61.825 62.300 -0.034 0.000 1.053 100 V CB 2.125 33.954 31.823 0.010 0.000 1.069 100 V HN 1.190 nan 8.190 nan 0.000 0.441 101 N N -1.023 117.656 118.700 -0.034 0.000 3.157 101 N HA 0.447 5.186 4.740 -0.000 0.000 0.291 101 N C 0.060 175.556 175.510 -0.023 0.000 1.515 101 N CA -0.326 52.711 53.050 -0.021 0.000 0.807 101 N CB 0.495 38.967 38.487 -0.025 0.000 1.672 101 N HN 0.544 nan 8.380 nan 0.000 0.592 102 D N -0.822 119.567 120.400 -0.019 0.000 2.309 102 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 102 D C 0.682 176.967 176.300 -0.024 0.000 0.968 102 D CA 1.274 55.262 54.000 -0.020 0.000 0.882 102 D CB 0.184 40.974 40.800 -0.017 0.000 0.918 102 D HN 0.464 nan 8.370 nan 0.000 0.503 103 Q N -0.401 119.382 119.800 -0.029 0.000 2.376 103 Q HA 0.266 4.606 4.340 -0.000 0.000 0.206 103 Q C 0.739 176.712 176.000 -0.044 0.000 0.921 103 Q CA 0.378 56.161 55.803 -0.033 0.000 0.911 103 Q CB 1.041 29.760 28.738 -0.032 0.000 1.032 103 Q HN 0.280 nan 8.270 nan 0.000 0.510 104 G N -1.744 107.022 108.800 -0.055 0.000 2.350 104 G HA2 0.034 3.993 3.960 -0.000 0.000 0.282 104 G HA3 0.034 3.993 3.960 -0.000 0.000 0.282 104 G C -1.550 173.277 174.900 -0.121 0.000 1.314 104 G CA -0.622 44.427 45.100 -0.084 0.000 0.915 104 G HN -0.116 nan 8.290 nan 0.000 0.499 105 V N 0.605 120.397 119.914 -0.204 0.000 2.599 105 V HA 0.266 4.386 4.120 -0.000 0.000 0.300 105 V C 1.435 177.428 176.094 -0.169 0.000 1.034 105 V CA 0.468 62.595 62.300 -0.288 0.000 1.115 105 V CB 1.080 32.570 31.823 -0.554 0.000 0.934 105 V HN 0.762 nan 8.190 nan 0.000 0.485 106 V N 2.001 121.839 119.914 -0.126 0.000 3.048 106 V HA 0.204 4.324 4.120 -0.000 0.000 0.241 106 V C 0.453 176.509 176.094 -0.063 0.000 1.129 106 V CA 0.782 63.030 62.300 -0.086 0.000 1.128 106 V CB 0.287 32.060 31.823 -0.083 0.000 0.849 106 V HN 0.939 nan 8.190 nan 0.000 0.475 107 D N -0.092 120.281 120.400 -0.045 0.000 2.473 107 D HA 0.499 5.138 4.640 -0.000 0.000 0.253 107 D C 0.373 176.714 176.300 0.069 0.000 1.233 107 D CA 0.161 54.166 54.000 0.009 0.000 0.908 107 D CB 1.999 42.813 40.800 0.024 0.000 1.170 107 D HN 0.118 nan 8.370 nan 0.000 0.558 108 A N 2.732 125.593 122.820 0.068 0.000 2.251 108 A HA 0.150 4.470 4.320 -0.000 0.000 0.209 108 A C 1.023 178.719 177.584 0.187 0.000 1.187 108 A CA 0.084 52.225 52.037 0.174 0.000 0.823 108 A CB -0.275 18.785 19.000 0.101 0.000 0.846 108 A HN 0.519 nan 8.150 nan 0.000 0.486 109 S N 0.423 116.204 115.700 0.134 0.000 2.573 109 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 109 S C -0.167 174.538 174.600 0.175 0.000 1.346 109 S CA -0.207 58.065 58.200 0.120 0.000 1.034 109 S CB 0.622 63.898 63.200 0.128 0.000 0.879 109 S HN 0.169 nan 8.310 nan 0.000 0.528 110 K N 2.652 123.142 120.400 0.150 0.000 2.357 110 K HA 0.273 4.593 4.320 -0.000 0.000 0.251 110 K C -0.460 176.423 176.600 0.473 0.000 1.069 110 K CA 0.007 56.469 56.287 0.291 0.000 0.994 110 K CB 0.984 33.406 32.500 -0.129 0.000 1.411 110 K HN 0.713 nan 8.250 nan 0.000 0.450 111 Q N 0.282 120.348 119.800 0.443 0.000 2.279 111 Q HA 0.190 4.530 4.340 -0.000 0.000 0.256 111 Q C 1.351 177.459 176.000 0.180 0.000 0.937 111 Q CA -0.249 55.761 55.803 0.345 0.000 0.933 111 Q CB 1.263 30.128 28.738 0.211 0.000 1.189 111 Q HN 0.720 nan 8.270 nan 0.000 0.417 112 G N 2.197 111.089 108.800 0.154 0.000 2.459 112 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 112 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 112 G C 1.188 176.068 174.900 -0.034 0.000 1.183 112 G CA 1.323 46.250 45.100 -0.288 0.000 0.776 112 G HN 0.876 nan 8.290 nan 0.000 0.552 113 Y N 0.549 120.993 120.300 0.239 0.000 2.207 113 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 113 Y C 2.641 178.672 175.900 0.217 0.000 1.156 113 Y CA 1.883 60.154 58.100 0.284 0.000 1.182 113 Y CB -0.473 38.144 38.460 0.262 0.000 0.979 113 Y HN 0.289 nan 8.280 nan 0.000 0.521 114 Q N -0.435 119.019 119.800 -0.577 0.000 2.172 114 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 114 Q C 1.965 177.827 176.000 -0.229 0.000 0.964 114 Q CA 1.264 56.823 55.803 -0.406 0.000 0.855 114 Q CB -0.287 28.191 28.738 -0.433 0.000 0.918 114 Q HN 0.738 nan 8.270 nan 0.000 0.444 115 H N -1.001 117.861 119.070 -0.347 0.000 2.462 115 H HA -0.046 4.510 4.556 -0.000 0.000 0.292 115 H C 1.550 176.667 175.328 -0.352 0.000 1.049 115 H CA 0.875 56.695 56.048 -0.380 0.000 1.334 115 H CB 0.208 29.530 29.762 -0.735 0.000 1.404 115 H HN 0.229 nan 8.280 nan 0.000 0.544 116 F N -0.386 119.511 119.950 -0.088 0.000 2.325 116 F HA -0.081 4.445 4.527 -0.000 0.000 0.299 116 F C 2.106 177.773 175.800 -0.220 0.000 1.090 116 F CA 0.448 58.373 58.000 -0.125 0.000 1.392 116 F CB -0.547 38.349 39.000 -0.174 0.000 1.053 116 F HN 0.018 nan 8.300 nan 0.000 0.521 117 F N 0.107 120.027 119.950 -0.049 0.000 2.234 117 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 117 F C 2.425 178.088 175.800 -0.228 0.000 1.087 117 F CA 0.852 58.741 58.000 -0.185 0.000 1.340 117 F CB -1.050 37.800 39.000 -0.249 0.000 1.031 117 F HN -0.061 nan 8.300 nan 0.000 0.500 118 A N -0.266 122.480 122.820 -0.124 0.000 1.902 118 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 118 A C 2.127 179.577 177.584 -0.223 0.000 1.181 118 A CA 1.537 53.362 52.037 -0.353 0.000 0.623 118 A CB -1.092 17.460 19.000 -0.746 0.000 0.818 118 A HN 0.332 nan 8.150 nan 0.000 0.443 119 L N -0.772 120.390 121.223 -0.101 0.000 2.046 119 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 119 L C 2.246 179.088 176.870 -0.046 0.000 1.077 119 L CA 1.956 56.778 54.840 -0.029 0.000 0.747 119 L CB -0.560 41.559 42.059 0.101 0.000 0.896 119 L HN 0.373 nan 8.230 nan 0.000 0.432 120 L N -0.206 120.992 121.223 -0.042 0.000 1.994 120 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 120 L C 2.377 179.241 176.870 -0.010 0.000 1.071 120 L CA 2.201 57.010 54.840 -0.052 0.000 0.745 120 L CB -1.556 40.439 42.059 -0.106 0.000 0.892 120 L HN 0.292 nan 8.230 nan 0.000 0.431 121 G N -1.006 107.785 108.800 -0.014 0.000 2.476 121 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.218 121 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.218 121 G C 1.588 176.483 174.900 -0.009 0.000 1.164 121 G CA 1.112 46.218 45.100 0.009 0.000 0.768 121 G HN 0.687 nan 8.290 nan 0.000 0.560 122 A N 1.144 123.933 122.820 -0.051 0.000 1.873 122 A HA 0.283 4.603 4.320 -0.000 0.000 0.215 122 A C 2.866 180.439 177.584 -0.017 0.000 1.186 122 A CA 2.354 54.370 52.037 -0.036 0.000 0.616 122 A CB -0.936 18.046 19.000 -0.030 0.000 0.823 122 A HN 0.869 nan 8.150 nan 0.000 0.442 123 A N -0.394 122.408 122.820 -0.031 0.000 1.865 123 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 123 A C 2.465 180.054 177.584 0.009 0.000 1.191 123 A CA 2.331 54.346 52.037 -0.037 0.000 0.623 123 A CB -1.053 17.906 19.000 -0.068 0.000 0.826 123 A HN 0.469 nan 8.150 nan 0.000 0.444 124 S N -0.238 115.499 115.700 0.062 0.000 2.382 124 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 124 S C 2.236 176.870 174.600 0.057 0.000 1.027 124 S CA 1.113 59.373 58.200 0.101 0.000 0.991 124 S CB -0.465 62.887 63.200 0.253 0.000 0.823 124 S HN 0.820 nan 8.310 nan 0.000 0.469 125 A N 0.978 123.824 122.820 0.043 0.000 2.019 125 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 125 A C 2.237 179.857 177.584 0.061 0.000 1.164 125 A CA 1.110 53.171 52.037 0.039 0.000 0.644 125 A CB -0.712 18.282 19.000 -0.009 0.000 0.805 125 A HN 0.350 nan 8.150 nan 0.000 0.449 126 V N 0.672 120.608 119.914 0.038 0.000 2.407 126 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 126 V C 2.926 179.044 176.094 0.039 0.000 1.055 126 V CA 2.313 64.635 62.300 0.037 0.000 1.049 126 V CB -1.273 30.552 31.823 0.002 0.000 0.662 126 V HN 0.856 nan 8.190 nan 0.000 0.455 127 T N -1.817 112.755 114.554 0.031 0.000 3.051 127 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 127 T C 1.717 176.442 174.700 0.041 0.000 1.127 127 T CA 1.619 63.732 62.100 0.023 0.000 1.107 127 T CB -0.590 68.288 68.868 0.017 0.000 0.898 127 T HN 0.641 nan 8.240 nan 0.000 0.517 128 T N -2.185 112.419 114.554 0.084 0.000 3.067 128 T HA 0.390 4.740 4.350 -0.000 0.000 0.261 128 T C 2.017 176.786 174.700 0.115 0.000 1.110 128 T CA 0.772 62.943 62.100 0.118 0.000 1.113 128 T CB -0.641 68.376 68.868 0.249 0.000 0.917 128 T HN 0.959 nan 8.240 nan 0.000 0.499 129 G N 1.106 109.977 108.800 0.120 0.000 2.179 129 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 129 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 129 G C 0.014 175.018 174.900 0.175 0.000 0.977 129 G CA 0.206 45.364 45.100 0.097 0.000 0.641 129 G HN 0.906 nan 8.290 nan 0.000 0.533 130 H N 2.572 121.759 119.070 0.195 0.000 3.157 130 H HA 0.098 4.654 4.556 -0.000 0.000 0.299 130 H C -0.272 175.126 175.328 0.117 0.000 0.961 130 H CA -0.135 56.053 56.048 0.234 0.000 1.428 130 H CB 1.239 31.095 29.762 0.156 0.000 1.459 130 H HN 0.223 nan 8.280 nan 0.000 0.566 131 P HA -0.150 nan 4.420 nan 0.000 0.222 131 P C 0.457 177.886 177.300 0.214 0.000 1.142 131 P CA 1.121 64.305 63.100 0.140 0.000 0.788 131 P CB 0.527 32.249 31.700 0.036 0.000 0.767 132 E N -1.093 119.353 120.200 0.410 0.000 2.489 132 E HA 0.191 4.541 4.350 -0.000 0.000 0.204 132 E C 1.984 178.641 176.600 0.096 0.000 1.006 132 E CA 0.295 56.815 56.400 0.199 0.000 0.936 132 E CB -0.274 29.521 29.700 0.160 0.000 1.002 132 E HN 0.174 nan 8.360 nan 0.000 0.488 133 A N 1.869 124.752 122.820 0.106 0.000 1.883 133 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 133 A C 2.265 179.880 177.584 0.052 0.000 1.186 133 A CA 1.995 54.052 52.037 0.034 0.000 0.624 133 A CB -0.361 18.675 19.000 0.061 0.000 0.822 133 A HN 0.093 nan 8.150 nan 0.000 0.444 134 R N 0.363 120.903 120.500 0.067 0.000 2.105 134 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 134 R C 1.947 178.290 176.300 0.072 0.000 1.135 134 R CA 2.150 58.283 56.100 0.056 0.000 0.967 134 R CB -0.436 29.895 30.300 0.051 0.000 0.861 134 R HN 0.610 nan 8.270 nan 0.000 0.442 135 K N -0.219 120.229 120.400 0.080 0.000 2.097 135 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 135 K C 1.912 178.594 176.600 0.136 0.000 1.049 135 K CA 1.329 57.672 56.287 0.094 0.000 0.933 135 K CB -0.327 32.217 32.500 0.074 0.000 0.717 135 K HN 0.115 nan 8.250 nan 0.000 0.442 136 L N 1.406 122.702 121.223 0.122 0.000 2.056 136 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 136 L C 2.046 179.039 176.870 0.205 0.000 1.078 136 L CA 1.328 56.275 54.840 0.179 0.000 0.749 136 L CB -0.530 41.588 42.059 0.098 0.000 0.901 136 L HN 0.097 nan 8.230 nan 0.000 0.433 137 L N -0.374 120.917 121.223 0.114 0.000 2.046 137 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 137 L C 2.035 178.967 176.870 0.104 0.000 1.077 137 L CA 1.915 56.800 54.840 0.074 0.000 0.747 137 L CB -1.115 40.952 42.059 0.013 0.000 0.896 137 L HN 0.305 nan 8.230 nan 0.000 0.432 138 D N -1.397 119.077 120.400 0.123 0.000 2.117 138 D HA -0.254 4.386 4.640 -0.000 0.000 0.197 138 D C 2.021 178.427 176.300 0.176 0.000 0.987 138 D CA 1.659 55.739 54.000 0.132 0.000 0.829 138 D CB -0.339 40.533 40.800 0.119 0.000 0.961 138 D HN 0.517 nan 8.370 nan 0.000 0.460 139 Y N 1.740 122.110 120.300 0.117 0.000 2.242 139 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 139 Y C 2.223 178.249 175.900 0.210 0.000 1.137 139 Y CA 1.567 59.744 58.100 0.129 0.000 1.181 139 Y CB -0.457 38.078 38.460 0.126 0.000 0.989 139 Y HN -0.126 nan 8.280 nan 0.000 0.527 140 T N 1.061 115.734 114.554 0.199 0.000 2.821 140 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 140 T C 2.039 176.816 174.700 0.129 0.000 1.046 140 T CA 1.804 64.050 62.100 0.245 0.000 1.139 140 T CB -0.372 68.645 68.868 0.250 0.000 0.871 140 T HN 0.353 nan 8.240 nan 0.000 0.454 141 I N 0.896 121.530 120.570 0.107 0.000 2.226 141 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 141 I C 2.682 178.884 176.117 0.142 0.000 1.100 141 I CA 1.311 62.714 61.300 0.173 0.000 1.374 141 I CB -0.316 37.806 38.000 0.203 0.000 1.057 141 I HN 0.325 nan 8.210 nan 0.000 0.413 142 E N 0.288 120.501 120.200 0.021 0.000 2.038 142 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 142 E C 2.323 178.832 176.600 -0.151 0.000 1.000 142 E CA 1.601 57.959 56.400 -0.069 0.000 0.803 142 E CB -0.096 29.540 29.700 -0.106 0.000 0.750 142 E HN 0.283 nan 8.360 nan 0.000 0.448 143 V N 1.785 121.561 119.914 -0.231 0.000 2.332 143 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 143 V C 2.295 178.431 176.094 0.069 0.000 1.055 143 V CA 1.230 63.436 62.300 -0.156 0.000 1.038 143 V CB -0.412 31.356 31.823 -0.092 0.000 0.651 143 V HN 0.274 nan 8.190 nan 0.000 0.450 144 I N 0.224 120.929 120.570 0.225 0.000 2.113 144 I HA -0.220 3.950 4.170 -0.000 0.000 0.238 144 I C 2.583 178.921 176.117 0.369 0.000 1.070 144 I CA 1.784 63.325 61.300 0.402 0.000 1.332 144 I CB -1.338 36.951 38.000 0.481 0.000 1.044 144 I HN 0.448 nan 8.210 nan 0.000 0.402 145 E N 0.431 120.796 120.200 0.275 0.000 2.153 145 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 145 E C 2.164 178.787 176.600 0.039 0.000 0.988 145 E CA 1.047 57.583 56.400 0.228 0.000 0.811 145 E CB -0.103 29.675 29.700 0.130 0.000 0.746 145 E HN 0.407 nan 8.360 nan 0.000 0.466 146 K N -0.380 119.903 120.400 -0.194 0.000 2.167 146 K HA -0.104 4.215 4.320 -0.000 0.000 0.203 146 K C 0.781 176.880 176.600 -0.835 0.000 1.052 146 K CA 1.077 57.011 56.287 -0.587 0.000 0.956 146 K CB 0.268 32.225 32.500 -0.905 0.000 0.735 146 K HN 0.120 nan 8.250 nan 0.000 0.451 147 Y N -2.814 117.247 120.300 -0.398 0.000 2.437 147 Y HA 0.196 4.745 4.550 -0.000 0.000 0.266 147 Y C 0.821 176.482 175.900 -0.398 0.000 1.077 147 Y CA -0.444 57.233 58.100 -0.703 0.000 1.235 147 Y CB 0.626 38.131 38.460 -1.592 0.000 1.303 147 Y HN -0.072 nan 8.280 nan 0.000 0.536 148 F N -1.996 118.171 119.950 0.361 0.000 2.712 148 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 148 F C 0.665 176.852 175.800 0.645 0.000 1.114 148 F CA -0.432 57.851 58.000 0.472 0.000 1.305 148 F CB 0.350 39.447 39.000 0.162 0.000 1.086 148 F HN -0.004 nan 8.300 nan 0.000 0.599 149 W N 2.215 123.858 121.300 0.571 0.000 2.314 149 W HA 0.461 5.121 4.660 -0.000 0.000 0.310 149 W C -0.345 176.364 176.519 0.317 0.000 1.075 149 W CA -0.841 56.806 57.345 0.504 0.000 1.253 149 W CB 1.335 31.081 29.460 0.478 0.000 1.238 149 W HN -0.253 nan 8.180 nan 0.000 0.440 150 S N 4.236 119.727 115.700 -0.347 0.000 2.448 150 S HA -0.024 4.446 4.470 -0.000 0.000 0.279 150 S C 1.054 175.264 174.600 -0.650 0.000 1.195 150 S CA 0.007 58.003 58.200 -0.340 0.000 1.051 150 S CB 1.097 64.209 63.200 -0.146 0.000 0.948 150 S HN 0.649 nan 8.310 nan 0.000 0.493 151 E N 3.902 123.915 120.200 -0.311 0.000 2.058 151 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 151 E C 1.947 178.456 176.600 -0.152 0.000 0.997 151 E CA 2.134 58.436 56.400 -0.165 0.000 0.801 151 E CB -0.059 29.632 29.700 -0.016 0.000 0.746 151 E HN 0.857 nan 8.360 nan 0.000 0.450 152 E N 0.640 120.771 120.200 -0.114 0.000 2.015 152 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 152 E C 2.025 178.560 176.600 -0.108 0.000 0.991 152 E CA 1.466 57.821 56.400 -0.076 0.000 0.802 152 E CB -0.713 28.968 29.700 -0.033 0.000 0.759 152 E HN 0.434 nan 8.360 nan 0.000 0.447 153 E N 0.481 120.602 120.200 -0.132 0.000 2.204 153 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 153 E C 0.148 176.570 176.600 -0.297 0.000 0.989 153 E CA 0.268 56.589 56.400 -0.132 0.000 0.824 153 E CB 0.096 29.802 29.700 0.011 0.000 0.756 153 E HN 0.142 nan 8.360 nan 0.000 0.477 157 L N 1.566 123.138 121.223 0.580 0.000 2.468 157 L HA 0.392 4.732 4.340 -0.000 0.000 0.254 157 L C 1.386 178.577 176.870 0.534 0.000 1.171 157 L CA -0.022 55.082 54.840 0.441 0.000 0.809 157 L CB 0.624 42.906 42.059 0.371 0.000 1.155 157 L HN 0.840 nan 8.230 nan 0.000 0.473 158 E N 0.696 121.118 120.200 0.371 0.000 2.038 158 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 158 E C 0.005 176.911 176.600 0.510 0.000 0.967 158 E CA 0.850 57.514 56.400 0.441 0.000 0.816 158 E CB 0.427 30.381 29.700 0.423 0.000 0.784 158 E HN 0.682 nan 8.360 nan 0.000 0.456 159 S N -2.710 113.209 115.700 0.365 0.000 2.611 159 S HA 0.598 5.068 4.470 -0.000 0.000 0.268 159 S C -1.571 173.109 174.600 0.133 0.000 1.156 159 S CA -1.106 57.362 58.200 0.447 0.000 0.817 159 S CB 0.402 63.819 63.200 0.362 0.000 1.122 159 S HN 0.184 nan 8.310 nan 0.000 0.466 160 W N 0.781 122.152 121.300 0.118 0.000 2.992 160 W HA 0.568 5.227 4.660 -0.000 0.000 0.342 160 W C -0.478 175.951 176.519 -0.150 0.000 1.176 160 W CA -0.360 56.952 57.345 -0.056 0.000 1.118 160 W CB 0.679 30.040 29.460 -0.166 0.000 1.457 160 W HN 0.867 nan 8.180 nan 0.000 0.573 161 D N -0.008 120.436 120.400 0.075 0.000 2.411 161 D HA 0.024 4.664 4.640 -0.000 0.000 0.251 161 D C 0.875 177.026 176.300 -0.248 0.000 1.201 161 D CA -0.241 53.728 54.000 -0.051 0.000 0.996 161 D CB 0.727 41.503 40.800 -0.041 0.000 1.101 161 D HN 0.668 nan 8.370 nan 0.000 0.504 162 E N 0.134 120.212 120.200 -0.203 0.000 2.108 162 E HA -0.279 4.071 4.350 -0.000 0.000 0.203 162 E C 1.605 177.862 176.600 -0.573 0.000 1.022 162 E CA 1.759 58.009 56.400 -0.249 0.000 0.823 162 E CB -0.263 29.423 29.700 -0.023 0.000 0.744 162 E HN 0.585 nan 8.360 nan 0.000 0.456 163 A N -0.474 121.899 122.820 -0.745 0.000 2.259 163 A HA 0.080 4.400 4.320 -0.000 0.000 0.208 163 A C 0.086 177.380 177.584 -0.483 0.000 1.201 163 A CA 0.088 51.416 52.037 -1.182 0.000 0.824 163 A CB -0.458 17.824 19.000 -1.197 0.000 0.838 163 A HN 0.466 nan 8.150 nan 0.000 0.485 164 F N -0.603 119.103 119.950 -0.406 0.000 3.074 164 F HA -0.282 4.245 4.527 -0.000 0.000 0.287 164 F C 1.784 177.499 175.800 -0.142 0.000 0.932 164 F CA 0.769 58.475 58.000 -0.490 0.000 0.995 164 F CB -2.291 35.949 39.000 -1.267 0.000 0.966 164 F HN 0.404 nan 8.300 nan 0.000 0.721 165 S N -1.734 114.044 115.700 0.130 0.000 2.456 165 S HA 0.116 4.585 4.470 -0.000 0.000 0.224 165 S C 0.619 175.385 174.600 0.276 0.000 1.035 165 S CA 0.739 59.034 58.200 0.158 0.000 0.940 165 S CB 0.625 63.848 63.200 0.038 0.000 0.799 165 S HN 0.584 nan 8.310 nan 0.000 0.508 166 Q N 0.263 120.241 119.800 0.298 0.000 2.284 166 Q HA 0.433 4.773 4.340 -0.000 0.000 0.269 166 Q C -1.518 174.410 176.000 -0.121 0.000 1.026 166 Q CA -0.324 55.548 55.803 0.115 0.000 0.831 166 Q CB 2.184 30.942 28.738 0.033 0.000 1.322 166 Q HN 0.230 nan 8.270 nan 0.000 0.419 167 T N 1.683 115.843 114.554 -0.655 0.000 2.922 167 T HA 0.195 4.545 4.350 -0.000 0.000 0.285 167 T C -0.552 173.880 174.700 -0.447 0.000 1.005 167 T CA -0.325 61.130 62.100 -1.076 0.000 1.061 167 T CB 1.063 68.871 68.868 -1.766 0.000 1.007 167 T HN 0.645 nan 8.240 nan 0.000 0.502 168 E N 1.969 121.990 120.200 -0.298 0.000 2.384 168 E HA -0.012 4.337 4.350 -0.000 0.000 0.266 168 E C -0.476 176.097 176.600 -0.046 0.000 1.012 168 E CA -0.223 56.129 56.400 -0.080 0.000 0.901 168 E CB 0.469 30.195 29.700 0.045 0.000 0.967 168 E HN 0.526 nan 8.360 nan 0.000 0.435 169 D N 4.280 124.683 120.400 0.004 0.000 2.767 169 D HA 0.043 4.682 4.640 -0.000 0.000 0.231 169 D C -1.613 174.750 176.300 0.105 0.000 1.105 169 D CA 0.411 54.420 54.000 0.014 0.000 1.024 169 D CB -0.536 40.277 40.800 0.022 0.000 1.123 169 D HN 0.333 nan 8.370 nan 0.000 0.470 170 Y N 0.243 120.485 120.300 -0.096 0.000 2.565 170 Y HA 0.462 5.011 4.550 -0.000 0.000 0.330 170 Y C -1.718 174.069 175.900 -0.188 0.000 1.150 170 Y CA -1.111 56.923 58.100 -0.111 0.000 1.055 170 Y CB 1.095 39.533 38.460 -0.037 0.000 1.337 170 Y HN -0.179 nan 8.280 nan 0.000 0.457 171 R N 3.089 122.997 120.500 -0.986 0.000 2.532 171 R HA 0.680 5.020 4.340 -0.000 0.000 0.297 171 R C -0.876 174.825 176.300 -0.999 0.000 0.984 171 R CA -0.752 54.763 56.100 -0.975 0.000 0.884 171 R CB 1.682 30.930 30.300 -1.754 0.000 1.182 171 R HN 0.930 nan 8.270 nan 0.000 0.442 172 G N -0.359 108.231 108.800 -0.349 0.000 2.482 172 G HA2 0.453 4.412 3.960 -0.000 0.000 0.317 172 G HA3 0.453 4.412 3.960 -0.000 0.000 0.317 172 G C 0.650 175.668 174.900 0.196 0.000 1.241 172 G CA -0.475 44.627 45.100 0.002 0.000 0.967 172 G HN 0.490 nan 8.290 nan 0.000 0.482 173 G N 0.563 109.521 108.800 0.264 0.000 2.408 173 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 173 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 173 G C 1.500 176.548 174.900 0.247 0.000 1.150 173 G CA 1.016 46.324 45.100 0.348 0.000 0.776 173 G HN 0.610 nan 8.290 nan 0.000 0.542 174 N N 1.288 120.025 118.700 0.061 0.000 2.043 174 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 174 N C 2.562 178.065 175.510 -0.012 0.000 1.037 174 N CA 1.559 54.523 53.050 -0.144 0.000 0.851 174 N CB -0.227 38.158 38.487 -0.169 0.000 1.027 174 N HN 0.229 nan 8.380 nan 0.000 0.422 175 A N 0.803 123.732 122.820 0.182 0.000 1.908 175 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 175 A C 1.286 178.896 177.584 0.045 0.000 1.181 175 A CA 1.019 53.242 52.037 0.309 0.000 0.627 175 A CB -0.694 18.590 19.000 0.474 0.000 0.818 175 A HN 0.457 nan 8.150 nan 0.000 0.445 179 A N 1.102 123.355 122.820 -0.945 0.000 1.872 179 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 179 A C 2.317 179.138 177.584 -1.272 0.000 1.187 179 A CA 1.832 52.907 52.037 -1.603 0.000 0.614 179 A CB -0.624 17.196 19.000 -1.967 0.000 0.826 179 A HN 0.078 nan 8.150 nan 0.000 0.442 180 V N 0.267 119.693 119.914 -0.814 0.000 2.287 180 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 180 V C 2.550 178.466 176.094 -0.297 0.000 1.053 180 V CA 2.449 64.484 62.300 -0.443 0.000 1.027 180 V CB -0.804 30.837 31.823 -0.304 0.000 0.646 180 V HN 0.801 nan 8.190 nan 0.000 0.447 181 E N 0.283 120.268 120.200 -0.359 0.000 2.049 181 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 181 E C 2.197 178.702 176.600 -0.159 0.000 1.007 181 E CA 1.847 58.106 56.400 -0.236 0.000 0.809 181 E CB -0.293 29.265 29.700 -0.238 0.000 0.749 181 E HN 0.559 nan 8.360 nan 0.000 0.450 182 A N 0.422 123.126 122.820 -0.194 0.000 1.873 182 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 182 A C 1.973 179.620 177.584 0.105 0.000 1.186 182 A CA 1.272 53.272 52.037 -0.061 0.000 0.616 182 A CB -0.803 18.188 19.000 -0.014 0.000 0.823 182 A HN 0.371 nan 8.150 nan 0.000 0.442 183 F N 0.154 120.049 119.950 -0.091 0.000 2.120 183 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 183 F C 2.143 177.961 175.800 0.031 0.000 1.095 183 F CA 0.693 58.684 58.000 -0.016 0.000 1.249 183 F CB -1.334 37.728 39.000 0.104 0.000 0.995 183 F HN 0.107 nan 8.300 nan 0.000 0.480 184 L N -0.578 120.773 121.223 0.213 0.000 2.012 184 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 184 L C 2.447 179.421 176.870 0.173 0.000 1.073 184 L CA 0.915 55.859 54.840 0.174 0.000 0.748 184 L CB -0.612 41.486 42.059 0.065 0.000 0.891 184 L HN 0.028 nan 8.230 nan 0.000 0.431 185 I N -0.996 119.612 120.570 0.064 0.000 2.353 185 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 185 I C 2.539 178.635 176.117 -0.036 0.000 1.119 185 I CA 1.108 62.421 61.300 0.021 0.000 1.417 185 I CB -1.079 36.921 38.000 0.001 0.000 1.078 185 I HN 0.050 nan 8.210 nan 0.000 0.421 186 V N 0.621 120.467 119.914 -0.113 0.000 2.407 186 V HA -0.311 3.808 4.120 -0.000 0.000 0.248 186 V C 2.456 178.426 176.094 -0.207 0.000 1.055 186 V CA 1.760 63.855 62.300 -0.341 0.000 1.049 186 V CB -1.037 30.257 31.823 -0.883 0.000 0.662 186 V HN 0.372 nan 8.190 nan 0.000 0.455 187 Y N 1.743 121.994 120.300 -0.082 0.000 2.145 187 Y HA -0.228 4.321 4.550 -0.000 0.000 0.286 187 Y C 2.304 178.264 175.900 0.100 0.000 1.145 187 Y CA 1.958 60.119 58.100 0.102 0.000 1.148 187 Y CB -0.440 38.113 38.460 0.154 0.000 0.981 187 Y HN 0.326 nan 8.280 nan 0.000 0.507 188 D N -0.186 120.157 120.400 -0.095 0.000 2.263 188 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 188 D C 1.796 177.905 176.300 -0.318 0.000 0.971 188 D CA 1.689 55.574 54.000 -0.192 0.000 0.867 188 D CB -0.202 40.588 40.800 -0.017 0.000 0.929 188 D HN 0.455 nan 8.370 nan 0.000 0.492 189 V N -1.752 118.022 119.914 -0.233 0.000 3.376 189 V HA 0.260 4.380 4.120 -0.000 0.000 0.313 189 V C 1.295 177.270 176.094 -0.198 0.000 1.393 189 V CA 0.810 62.977 62.300 -0.221 0.000 1.125 189 V CB 0.092 31.836 31.823 -0.132 0.000 1.037 189 V HN 0.114 nan 8.190 nan 0.000 0.440 190 T N -4.943 109.491 114.554 -0.200 0.000 3.051 190 T HA 0.196 4.546 4.350 -0.000 0.000 0.254 190 T C 0.724 175.410 174.700 -0.024 0.000 0.916 190 T CA 0.756 62.817 62.100 -0.064 0.000 0.894 190 T CB -0.528 68.388 68.868 0.080 0.000 1.251 190 T HN 0.473 nan 8.240 nan 0.000 0.517 191 H N 1.892 120.815 119.070 -0.245 0.000 2.713 191 H HA -0.126 4.430 4.556 -0.000 0.000 0.311 191 H C -0.975 174.312 175.328 -0.069 0.000 1.175 191 H CA 0.498 56.346 56.048 -0.334 0.000 1.143 191 H CB -0.897 28.745 29.762 -0.200 0.000 1.434 191 H HN 0.452 nan 8.280 nan 0.000 0.418 192 D N 0.778 121.287 120.400 0.182 0.000 2.441 192 D HA 0.102 4.742 4.640 -0.000 0.000 0.231 192 D C 1.089 177.594 176.300 0.343 0.000 1.073 192 D CA -0.635 53.499 54.000 0.224 0.000 0.850 192 D CB 0.799 41.724 40.800 0.209 0.000 1.062 192 D HN 0.531 nan 8.370 nan 0.000 0.524 193 K N 3.344 123.913 120.400 0.282 0.000 2.366 193 K HA -0.252 4.067 4.320 -0.000 0.000 0.202 193 K C 1.583 178.190 176.600 0.012 0.000 1.045 193 K CA 0.978 57.382 56.287 0.195 0.000 0.934 193 K CB 0.131 32.681 32.500 0.083 0.000 0.746 193 K HN 0.277 nan 8.250 nan 0.000 0.470 194 K N 0.887 121.226 120.400 -0.102 0.000 2.074 194 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 194 K C 1.463 177.765 176.600 -0.496 0.000 1.048 194 K CA 2.007 58.079 56.287 -0.358 0.000 0.926 194 K CB -0.242 31.920 32.500 -0.564 0.000 0.713 194 K HN 0.424 nan 8.250 nan 0.000 0.444 195 W N 0.543 121.722 121.300 -0.201 0.000 2.418 195 W HA -0.081 4.579 4.660 -0.000 0.000 0.292 195 W C 1.995 178.406 176.519 -0.179 0.000 1.213 195 W CA -0.152 56.986 57.345 -0.345 0.000 1.283 195 W CB -0.265 29.071 29.460 -0.207 0.000 1.119 195 W HN 0.136 nan 8.180 nan 0.000 0.542 196 L N 0.556 121.799 121.223 0.033 0.000 2.093 196 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 196 L C 1.751 178.568 176.870 -0.088 0.000 1.085 196 L CA 1.929 56.681 54.840 -0.147 0.000 0.755 196 L CB -0.900 40.842 42.059 -0.529 0.000 0.904 196 L HN -0.129 nan 8.230 nan 0.000 0.435 197 D N -0.642 119.696 120.400 -0.105 0.000 2.144 197 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 197 D C 2.289 178.568 176.300 -0.035 0.000 0.984 197 D CA 1.081 55.038 54.000 -0.072 0.000 0.834 197 D CB -0.031 40.714 40.800 -0.092 0.000 0.955 197 D HN 0.354 nan 8.370 nan 0.000 0.465 198 R N 0.700 121.124 120.500 -0.126 0.000 2.092 198 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 198 R C 2.358 178.762 176.300 0.174 0.000 1.119 198 R CA 1.052 57.078 56.100 -0.124 0.000 0.970 198 R CB -0.211 29.683 30.300 -0.676 0.000 0.864 198 R HN 0.077 nan 8.270 nan 0.000 0.440 199 A N 1.379 124.346 122.820 0.245 0.000 1.865 199 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 199 A C 2.169 179.853 177.584 0.167 0.000 1.191 199 A CA 1.206 53.374 52.037 0.218 0.000 0.623 199 A CB -0.663 18.442 19.000 0.175 0.000 0.826 199 A HN 0.205 nan 8.150 nan 0.000 0.444 200 L N -0.997 120.298 121.223 0.120 0.000 2.042 200 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 200 L C 2.825 179.833 176.870 0.230 0.000 1.076 200 L CA 1.859 56.791 54.840 0.153 0.000 0.749 200 L CB -0.362 41.744 42.059 0.079 0.000 0.893 200 L HN 0.507 nan 8.230 nan 0.000 0.432 201 R N 0.946 121.553 120.500 0.178 0.000 2.080 201 R HA -0.173 4.166 4.340 -0.000 0.000 0.236 201 R C 2.008 178.377 176.300 0.114 0.000 1.137 201 R CA 1.855 58.048 56.100 0.155 0.000 0.943 201 R CB -0.840 29.584 30.300 0.206 0.000 0.846 201 R HN 0.291 nan 8.270 nan 0.000 0.431 202 I N 0.641 121.310 120.570 0.166 0.000 2.163 202 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 202 I C 2.412 178.581 176.117 0.087 0.000 1.085 202 I CA 1.546 62.907 61.300 0.102 0.000 1.347 202 I CB -0.546 37.559 38.000 0.176 0.000 1.044 202 I HN 0.393 nan 8.210 nan 0.000 0.408 203 A N 0.882 123.836 122.820 0.224 0.000 1.877 203 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 203 A C 2.521 180.186 177.584 0.134 0.000 1.186 203 A CA 2.218 54.412 52.037 0.263 0.000 0.620 203 A CB -1.007 18.259 19.000 0.443 0.000 0.822 203 A HN 0.532 nan 8.150 nan 0.000 0.443 204 S N -0.208 115.595 115.700 0.171 0.000 2.380 204 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 204 S C 1.752 176.208 174.600 -0.241 0.000 1.043 204 S CA 1.867 59.949 58.200 -0.197 0.000 1.038 204 S CB -1.076 62.071 63.200 -0.088 0.000 0.872 204 S HN 0.285 nan 8.310 nan 0.000 0.456 205 V N 1.942 121.731 119.914 -0.209 0.000 2.256 205 V HA 0.014 4.134 4.120 -0.000 0.000 0.240 205 V C 2.521 178.446 176.094 -0.282 0.000 1.036 205 V CA 1.704 63.836 62.300 -0.280 0.000 1.008 205 V CB -0.708 30.875 31.823 -0.400 0.000 0.648 205 V HN 0.453 nan 8.190 nan 0.000 0.453 206 I N -0.422 119.948 120.570 -0.334 0.000 2.315 206 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 206 I C 2.081 177.953 176.117 -0.409 0.000 1.117 206 I CA 1.228 62.316 61.300 -0.353 0.000 1.404 206 I CB -0.154 37.539 38.000 -0.512 0.000 1.071 206 I HN 0.244 nan 8.210 nan 0.000 0.419 207 I N -0.471 119.858 120.570 -0.402 0.000 3.025 207 I HA -0.135 4.034 4.170 -0.000 0.000 0.236 207 I C 2.538 178.558 176.117 -0.161 0.000 1.063 207 I CA 1.312 62.449 61.300 -0.272 0.000 1.476 207 I CB -1.712 36.221 38.000 -0.112 0.000 1.331 207 I HN 0.151 nan 8.210 nan 0.000 0.457 208 H N 1.500 120.393 119.070 -0.294 0.000 2.422 208 H HA -0.143 4.412 4.556 -0.000 0.000 0.298 208 H C 1.414 176.494 175.328 -0.413 0.000 1.098 208 H CA 1.922 57.699 56.048 -0.451 0.000 1.315 208 H CB 0.115 29.207 29.762 -1.118 0.000 1.382 208 H HN 0.293 nan 8.280 nan 0.000 0.523 209 D N -1.643 118.507 120.400 -0.416 0.000 2.422 209 D HA 0.040 4.680 4.640 -0.000 0.000 0.218 209 D C 1.821 177.939 176.300 -0.303 0.000 1.047 209 D CA 0.609 54.370 54.000 -0.398 0.000 0.885 209 D CB 0.721 41.333 40.800 -0.314 0.000 1.035 209 D HN 0.277 nan 8.370 nan 0.000 0.502 210 V N 0.968 120.729 119.914 -0.256 0.000 2.721 210 V HA 0.141 4.261 4.120 -0.000 0.000 0.236 210 V C 2.411 178.339 176.094 -0.277 0.000 1.116 210 V CA 1.027 63.201 62.300 -0.209 0.000 1.148 210 V CB -0.412 31.373 31.823 -0.065 0.000 0.886 210 V HN 0.060 nan 8.190 nan 0.000 0.490 211 A N 0.662 123.307 122.820 -0.292 0.000 1.883 211 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 211 A C 2.326 179.617 177.584 -0.487 0.000 1.186 211 A CA 2.370 54.202 52.037 -0.342 0.000 0.624 211 A CB -0.645 18.174 19.000 -0.301 0.000 0.822 211 A HN 0.440 nan 8.150 nan 0.000 0.444 212 R N -0.300 119.847 120.500 -0.587 0.000 2.105 212 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 212 R C 1.315 177.211 176.300 -0.673 0.000 1.135 212 R CA 1.684 57.203 56.100 -0.968 0.000 0.967 212 R CB -0.262 29.638 30.300 -0.666 0.000 0.861 212 R HN 0.530 nan 8.270 nan 0.000 0.442 213 N N -0.531 117.897 118.700 -0.454 0.000 2.494 213 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 213 N C 0.715 176.053 175.510 -0.288 0.000 1.076 213 N CA 1.081 53.931 53.050 -0.333 0.000 0.908 213 N CB 0.543 38.864 38.487 -0.278 0.000 0.967 213 N HN 0.298 nan 8.380 nan 0.000 0.449 214 G N 0.324 108.932 108.800 -0.320 0.000 4.125 214 G HA2 0.090 4.049 3.960 -0.000 0.000 0.301 214 G HA3 0.090 4.049 3.960 -0.000 0.000 0.301 214 G C -0.398 174.382 174.900 -0.201 0.000 1.273 214 G CA -0.348 44.604 45.100 -0.247 0.000 1.095 214 G HN -0.005 nan 8.290 nan 0.000 0.582 215 D N -0.434 119.844 120.400 -0.203 0.000 2.837 215 D HA -0.242 4.398 4.640 -0.000 0.000 0.230 215 D C 0.225 176.503 176.300 -0.037 0.000 1.152 215 D CA 1.012 54.964 54.000 -0.080 0.000 0.736 215 D CB -1.643 39.162 40.800 0.008 0.000 1.084 215 D HN 0.657 nan 8.370 nan 0.000 0.429 216 Y N -2.332 117.850 120.300 -0.195 0.000 4.409 216 Y HA -0.332 4.217 4.550 -0.000 0.000 0.228 216 Y C 0.914 176.415 175.900 -0.665 0.000 1.108 216 Y CA 0.978 58.904 58.100 -0.291 0.000 1.955 216 Y CB -1.346 37.033 38.460 -0.135 0.000 1.615 216 Y HN 0.206 nan 8.280 nan 0.000 0.665 217 R N 0.582 120.723 120.500 -0.598 0.000 2.202 217 R HA 0.458 4.798 4.340 -0.000 0.000 0.334 217 R C -0.172 175.753 176.300 -0.624 0.000 1.036 217 R CA -0.690 54.776 56.100 -1.056 0.000 0.878 217 R CB 1.244 31.370 30.300 -0.291 0.000 1.067 217 R HN -0.063 nan 8.270 nan 0.000 0.457 218 V N 4.149 123.551 119.914 -0.853 0.000 2.521 218 V HA -0.047 4.073 4.120 -0.000 0.000 0.286 218 V C 0.790 176.943 176.094 0.099 0.000 1.034 218 V CA -0.133 62.012 62.300 -0.259 0.000 1.045 218 V CB 0.584 32.353 31.823 -0.090 0.000 0.974 218 V HN 0.704 nan 8.190 nan 0.000 0.480 219 N N 4.533 123.238 118.700 0.009 0.000 2.472 219 N HA 0.140 4.880 4.740 -0.000 0.000 0.277 219 N C 0.525 176.040 175.510 0.008 0.000 1.081 219 N CA -0.403 52.635 53.050 -0.020 0.000 0.973 219 N CB 1.610 39.855 38.487 -0.403 0.000 1.105 219 N HN 0.647 nan 8.380 nan 0.000 0.470 220 E N 1.786 121.941 120.200 -0.074 0.000 2.162 220 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 220 E C -0.155 176.300 176.600 -0.243 0.000 0.953 220 E CA 0.750 57.064 56.400 -0.142 0.000 0.849 220 E CB 0.073 29.517 29.700 -0.428 0.000 0.810 220 E HN 0.633 nan 8.360 nan 0.000 0.470 221 H N 0.150 119.157 119.070 -0.106 0.000 2.604 221 H HA 0.360 4.916 4.556 -0.000 0.000 0.306 221 H C -0.391 174.601 175.328 -0.561 0.000 1.075 221 H CA -0.065 55.803 56.048 -0.299 0.000 1.357 221 H CB 0.028 29.642 29.762 -0.248 0.000 1.426 221 H HN -0.116 nan 8.280 nan 0.000 0.470 222 F N 1.088 120.716 119.950 -0.536 0.000 2.593 222 F HA 0.158 4.684 4.527 -0.000 0.000 0.320 222 F C 0.462 175.937 175.800 -0.541 0.000 1.060 222 F CA -1.127 56.590 58.000 -0.470 0.000 0.940 222 F CB 1.340 39.982 39.000 -0.597 0.000 1.268 222 F HN 0.460 nan 8.300 nan 0.000 0.475 223 D N -1.056 119.249 120.400 -0.158 0.000 2.506 223 D HA 0.249 4.888 4.640 -0.000 0.000 0.272 223 D C 0.653 176.773 176.300 -0.300 0.000 1.214 223 D CA -0.558 53.347 54.000 -0.159 0.000 1.067 223 D CB 0.329 41.097 40.800 -0.053 0.000 1.117 223 D HN 0.289 nan 8.370 nan 0.000 0.578 224 S N -1.242 114.332 115.700 -0.210 0.000 2.500 224 S HA -0.105 4.365 4.470 -0.000 0.000 0.239 224 S C 1.006 175.500 174.600 -0.176 0.000 0.989 224 S CA 0.660 58.720 58.200 -0.234 0.000 0.951 224 S CB -0.227 62.903 63.200 -0.117 0.000 0.759 224 S HN 0.399 nan 8.310 nan 0.000 0.523 225 Q N -0.905 118.838 119.800 -0.094 0.000 2.204 225 Q HA 0.151 4.491 4.340 -0.000 0.000 0.209 225 Q C -0.642 175.455 176.000 0.162 0.000 0.861 225 Q CA -0.249 55.579 55.803 0.043 0.000 0.971 225 Q CB -0.377 28.384 28.738 0.038 0.000 1.095 225 Q HN 0.607 nan 8.270 nan 0.000 0.486 226 W N 1.510 122.816 121.300 0.010 0.000 5.963 226 W HA -0.229 4.431 4.660 -0.000 0.000 0.400 226 W C -0.490 176.154 176.519 0.209 0.000 1.530 226 W CA 0.157 57.538 57.345 0.060 0.000 1.004 226 W CB -1.967 27.430 29.460 -0.104 0.000 2.706 226 W HN 0.071 nan 8.180 nan 0.000 1.495 227 N N 1.817 120.663 118.700 0.244 0.000 2.417 227 N HA 0.286 5.025 4.740 -0.000 0.000 0.274 227 N C -2.136 173.374 175.510 0.000 0.000 0.987 227 N CA -1.471 51.657 53.050 0.129 0.000 0.912 227 N CB 1.302 39.814 38.487 0.042 0.000 1.177 227 N HN -0.211 nan 8.380 nan 0.000 0.490 228 P HA 0.004 nan 4.420 nan 0.000 0.262 228 P C -0.220 176.922 177.300 -0.264 0.000 1.182 228 P CA 0.047 62.839 63.100 -0.514 0.000 0.761 228 P CB 0.802 32.168 31.700 -0.558 0.000 0.795 229 I N 4.730 125.182 120.570 -0.196 0.000 2.318 229 I HA 0.154 4.323 4.170 -0.000 0.000 0.285 229 I C 1.809 178.012 176.117 0.143 0.000 1.127 229 I CA -0.566 60.754 61.300 0.033 0.000 1.243 229 I CB -0.149 37.956 38.000 0.176 0.000 1.498 229 I HN 0.249 nan 8.210 nan 0.000 0.535 230 R N 2.170 122.687 120.500 0.027 0.000 2.139 230 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 230 R C 0.405 177.038 176.300 0.556 0.000 1.145 230 R CA 1.342 57.509 56.100 0.112 0.000 0.976 230 R CB -0.159 30.004 30.300 -0.229 0.000 0.866 230 R HN 0.492 nan 8.270 nan 0.000 0.449 231 D N -0.906 119.727 120.400 0.388 0.000 2.328 231 D HA -0.031 4.608 4.640 -0.000 0.000 0.221 231 D C -0.098 176.395 176.300 0.323 0.000 1.072 231 D CA -0.099 54.133 54.000 0.385 0.000 0.850 231 D CB -0.250 40.653 40.800 0.170 0.000 0.922 231 D HN 0.097 nan 8.370 nan 0.000 0.516 232 Y N 1.955 122.404 120.300 0.249 0.000 2.805 232 Y HA -0.135 4.415 4.550 -0.000 0.000 0.331 232 Y C 1.060 177.001 175.900 0.067 0.000 1.241 232 Y CA 0.249 58.393 58.100 0.074 0.000 1.546 232 Y CB 0.044 38.452 38.460 -0.087 0.000 1.248 232 Y HN 0.012 nan 8.280 nan 0.000 0.559 233 N N 2.879 121.328 118.700 -0.418 0.000 2.753 233 N HA -0.318 4.422 4.740 -0.000 0.000 0.251 233 N C 1.191 176.597 175.510 -0.174 0.000 1.097 233 N CA 1.375 54.269 53.050 -0.261 0.000 0.786 233 N CB -0.768 37.658 38.487 -0.100 0.000 1.137 233 N HN 0.806 nan 8.380 nan 0.000 0.566 234 K N 1.046 121.281 120.400 -0.276 0.000 2.442 234 K HA -0.131 4.188 4.320 -0.000 0.000 0.198 234 K C 1.389 177.742 176.600 -0.412 0.000 1.044 234 K CA 1.641 57.526 56.287 -0.670 0.000 0.948 234 K CB 0.103 32.259 32.500 -0.573 0.000 0.762 234 K HN 0.384 nan 8.250 nan 0.000 0.472 235 D N -0.693 119.539 120.400 -0.279 0.000 2.162 235 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 235 D C -0.015 176.136 176.300 -0.248 0.000 0.967 235 D CA 0.840 54.706 54.000 -0.223 0.000 0.840 235 D CB -0.211 40.478 40.800 -0.185 0.000 0.972 235 D HN 0.201 nan 8.370 nan 0.000 0.482 236 N N 1.033 119.554 118.700 -0.299 0.000 2.844 236 N HA 0.193 4.933 4.740 -0.000 0.000 0.268 236 N C -2.272 173.094 175.510 -0.239 0.000 1.574 236 N CA -1.267 51.515 53.050 -0.447 0.000 0.838 236 N CB 2.100 39.993 38.487 -0.990 0.000 1.177 236 N HN -0.087 nan 8.380 nan 0.000 0.495 237 P HA -0.207 nan 4.420 nan 0.000 0.215 237 P C 1.321 178.700 177.300 0.132 0.000 1.157 237 P CA 1.116 64.251 63.100 0.057 0.000 0.874 237 P CB 0.304 32.018 31.700 0.023 0.000 0.790 238 A N -1.418 121.455 122.820 0.088 0.000 2.125 238 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 238 A C 0.917 178.656 177.584 0.259 0.000 1.156 238 A CA 0.693 52.819 52.037 0.149 0.000 0.671 238 A CB -1.655 17.415 19.000 0.117 0.000 0.794 238 A HN 0.314 nan 8.150 nan 0.000 0.459 239 H N -0.574 118.566 119.070 0.116 0.000 2.928 239 H HA 0.082 4.638 4.556 -0.000 0.000 0.338 239 H C 0.986 176.436 175.328 0.203 0.000 1.047 239 H CA -0.626 55.509 56.048 0.144 0.000 1.435 239 H CB 0.750 30.596 29.762 0.141 0.000 1.428 239 H HN 0.211 nan 8.280 nan 0.000 0.590 240 R N 2.566 123.234 120.500 0.280 0.000 2.100 240 R HA -0.060 4.280 4.340 -0.000 0.000 0.220 240 R C 0.413 176.940 176.300 0.378 0.000 1.091 240 R CA 0.320 56.600 56.100 0.300 0.000 0.986 240 R CB -0.291 30.106 30.300 0.162 0.000 0.888 240 R HN 0.401 nan 8.270 nan 0.000 0.444 241 F N 2.958 123.024 119.950 0.193 0.000 2.533 241 F HA 0.067 4.593 4.527 -0.000 0.000 0.378 241 F C 0.516 176.481 175.800 0.275 0.000 1.070 241 F CA -0.176 57.942 58.000 0.196 0.000 1.172 241 F CB 0.165 39.242 39.000 0.128 0.000 1.085 241 F HN 0.094 nan 8.300 nan 0.000 0.552 242 R N 3.375 123.716 120.500 -0.265 0.000 3.264 242 R HA -0.194 4.146 4.340 -0.000 0.000 0.251 242 R C 0.068 176.565 176.300 0.328 0.000 0.971 242 R CA 0.274 56.398 56.100 0.040 0.000 0.658 242 R CB -1.789 28.400 30.300 -0.185 0.000 1.095 242 R HN 0.773 nan 8.270 nan 0.000 0.443 243 A N 0.926 123.952 122.820 0.343 0.000 2.587 243 A HA -0.020 4.300 4.320 -0.000 0.000 0.233 243 A C 0.195 178.014 177.584 0.391 0.000 1.049 243 A CA 0.261 52.504 52.037 0.344 0.000 0.754 243 A CB 0.056 19.241 19.000 0.309 0.000 0.977 243 A HN 0.387 nan 8.150 nan 0.000 0.509 244 Y N 2.412 122.824 120.300 0.187 0.000 2.497 244 Y HA 0.409 4.959 4.550 -0.000 0.000 0.334 244 Y C 1.037 176.953 175.900 0.027 0.000 1.199 244 Y CA 0.989 59.176 58.100 0.145 0.000 1.425 244 Y CB -0.018 38.469 38.460 0.045 0.000 1.291 244 Y HN 1.912 nan 8.280 nan 0.000 0.562 245 G N 3.088 111.318 108.800 -0.951 0.000 2.512 245 G HA2 0.036 3.996 3.960 -0.000 0.000 0.240 245 G HA3 0.036 3.996 3.960 -0.000 0.000 0.240 245 G C -0.092 174.321 174.900 -0.811 0.000 1.246 245 G CA -0.353 43.858 45.100 -1.482 0.000 0.919 245 G HN 1.520 nan 8.290 nan 0.000 0.577 246 G N -1.069 107.312 108.800 -0.698 0.000 2.432 246 G HA2 0.731 4.691 3.960 -0.000 0.000 0.331 246 G HA3 0.731 4.691 3.960 -0.000 0.000 0.331 246 G C -0.077 174.713 174.900 -0.184 0.000 1.170 246 G CA 1.007 46.054 45.100 -0.088 0.000 0.943 246 G HN 1.736 nan 8.290 nan 0.000 0.483 247 T N 1.108 115.556 114.554 -0.177 0.000 2.977 247 T HA 0.486 4.835 4.350 -0.000 0.000 0.346 247 T C -1.585 172.587 174.700 -0.881 0.000 1.140 247 T CA -1.622 60.141 62.100 -0.561 0.000 1.040 247 T CB 1.801 70.337 68.868 -0.553 0.000 1.046 247 T HN 0.126 nan 8.240 nan 0.000 0.494 248 P HA -0.109 nan 4.420 nan 0.000 0.218 248 P C 1.765 178.529 177.300 -0.894 0.000 1.150 248 P CA 1.504 63.496 63.100 -1.846 0.000 0.841 248 P CB -0.095 30.788 31.700 -1.362 0.000 0.784 249 G N -0.748 107.589 108.800 -0.771 0.000 2.469 249 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 249 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 249 G C 1.399 176.334 174.900 0.059 0.000 1.150 249 G CA 0.989 45.781 45.100 -0.513 0.000 0.763 249 G HN 0.330 nan 8.290 nan 0.000 0.561 250 H N -0.515 118.682 119.070 0.210 0.000 2.389 250 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 250 H C 2.405 178.054 175.328 0.535 0.000 1.081 250 H CA 1.127 57.383 56.048 0.347 0.000 1.345 250 H CB -0.312 29.680 29.762 0.382 0.000 1.393 250 H HN 0.492 nan 8.280 nan 0.000 0.520 251 W N 0.954 122.453 121.300 0.331 0.000 2.333 251 W HA -0.103 4.557 4.660 -0.000 0.000 0.316 251 W C 2.640 179.299 176.519 0.234 0.000 1.215 251 W CA 0.141 57.651 57.345 0.276 0.000 1.278 251 W CB -1.477 28.059 29.460 0.126 0.000 1.154 251 W HN 0.115 nan 8.180 nan 0.000 0.486 252 I N 0.227 120.987 120.570 0.317 0.000 2.361 252 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 252 I C 2.494 178.733 176.117 0.203 0.000 1.133 252 I CA 1.641 63.048 61.300 0.177 0.000 1.413 252 I CB -0.270 37.669 38.000 -0.101 0.000 1.073 252 I HN 0.041 nan 8.210 nan 0.000 0.424 253 E N -0.099 120.233 120.200 0.221 0.000 2.047 253 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 253 E C 2.038 178.714 176.600 0.127 0.000 0.987 253 E CA 1.403 57.894 56.400 0.151 0.000 0.799 253 E CB -0.236 29.550 29.700 0.144 0.000 0.752 253 E HN 0.523 nan 8.360 nan 0.000 0.449 254 W N 0.500 121.876 121.300 0.126 0.000 2.325 254 W HA -0.137 4.523 4.660 -0.000 0.000 0.299 254 W C 2.273 178.841 176.519 0.083 0.000 1.215 254 W CA 1.283 58.684 57.345 0.093 0.000 1.244 254 W CB -0.525 29.016 29.460 0.134 0.000 1.140 254 W HN 0.235 nan 8.180 nan 0.000 0.523 255 G N -0.119 108.884 108.800 0.338 0.000 2.421 255 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 255 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 255 G C 1.453 176.399 174.900 0.076 0.000 1.171 255 G CA 1.190 46.408 45.100 0.198 0.000 0.775 255 G HN 0.240 nan 8.290 nan 0.000 0.543 256 R N -0.277 120.254 120.500 0.051 0.000 2.075 256 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 256 R C 1.318 177.571 176.300 -0.078 0.000 1.126 256 R CA 0.131 56.188 56.100 -0.071 0.000 0.963 256 R CB -0.438 29.845 30.300 -0.029 0.000 0.858 256 R HN 0.306 nan 8.270 nan 0.000 0.435 260 H N 1.039 120.086 119.070 -0.039 0.000 2.423 260 H HA -0.009 4.547 4.556 -0.000 0.000 0.297 260 H C 2.112 177.432 175.328 -0.013 0.000 1.075 260 H CA 1.757 57.796 56.048 -0.015 0.000 1.342 260 H CB 0.510 30.268 29.762 -0.007 0.000 1.395 260 H HN 0.268 nan 8.280 nan 0.000 0.530 261 L N 0.229 121.500 121.223 0.080 0.000 2.027 261 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 261 L C 2.788 179.627 176.870 -0.051 0.000 1.074 261 L CA 1.208 56.039 54.840 -0.014 0.000 0.745 261 L CB -0.336 41.696 42.059 -0.045 0.000 0.898 261 L HN 0.302 nan 8.230 nan 0.000 0.433 262 H N 0.349 119.323 119.070 -0.161 0.000 2.319 262 H HA -0.204 4.351 4.556 -0.000 0.000 0.299 262 H C 1.948 177.188 175.328 -0.147 0.000 1.092 262 H CA 1.938 57.871 56.048 -0.191 0.000 1.302 262 H CB 0.053 29.691 29.762 -0.207 0.000 1.373 262 H HN 0.459 nan 8.280 nan 0.000 0.497 263 A N 1.163 124.080 122.820 0.162 0.000 1.933 263 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 263 A C 2.795 180.390 177.584 0.019 0.000 1.175 263 A CA 1.982 54.078 52.037 0.099 0.000 0.628 263 A CB -1.089 17.951 19.000 0.067 0.000 0.814 263 A HN 0.607 nan 8.150 nan 0.000 0.444 264 A N -0.151 122.677 122.820 0.014 0.000 1.877 264 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 264 A C 2.178 179.719 177.584 -0.072 0.000 1.186 264 A CA 1.539 53.584 52.037 0.013 0.000 0.620 264 A CB -0.637 18.333 19.000 -0.050 0.000 0.822 264 A HN 0.475 nan 8.150 nan 0.000 0.443 265 L N -1.058 120.072 121.223 -0.155 0.000 2.046 265 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 265 L C 2.657 179.416 176.870 -0.185 0.000 1.077 265 L CA 1.778 56.507 54.840 -0.186 0.000 0.747 265 L CB -0.551 41.360 42.059 -0.248 0.000 0.896 265 L HN 0.495 nan 8.230 nan 0.000 0.432 266 E N 0.059 120.133 120.200 -0.210 0.000 2.077 266 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 266 E C 2.233 178.663 176.600 -0.283 0.000 0.989 266 E CA 1.068 57.341 56.400 -0.211 0.000 0.800 266 E CB -0.051 29.564 29.700 -0.141 0.000 0.746 266 E HN 0.479 nan 8.360 nan 0.000 0.452 267 A N 1.495 124.176 122.820 -0.231 0.000 2.070 267 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 267 A C 1.849 179.149 177.584 -0.474 0.000 1.159 267 A CA 1.361 53.212 52.037 -0.311 0.000 0.656 267 A CB -0.460 18.466 19.000 -0.122 0.000 0.800 267 A HN 0.262 nan 8.150 nan 0.000 0.453 268 R N -2.353 117.969 120.500 -0.297 0.000 2.609 268 R HA 0.393 4.733 4.340 -0.000 0.000 0.326 268 R C -0.564 175.757 176.300 0.034 0.000 1.090 268 R CA -0.308 55.711 56.100 -0.134 0.000 1.072 268 R CB -0.810 29.492 30.300 0.005 0.000 1.330 268 R HN 0.158 nan 8.270 nan 0.000 0.572 269 F N 0.328 120.258 119.950 -0.033 0.000 3.091 269 F HA -0.270 4.257 4.527 -0.000 0.000 0.288 269 F C -0.097 175.672 175.800 -0.051 0.000 0.907 269 F CA 1.088 59.065 58.000 -0.038 0.000 1.028 269 F CB -1.575 37.408 39.000 -0.028 0.000 1.022 269 F HN 0.459 nan 8.300 nan 0.000 0.665 270 E N 0.562 120.767 120.200 0.008 0.000 2.155 270 E HA 0.326 4.676 4.350 -0.000 0.000 0.264 270 E C -0.080 176.460 176.600 -0.099 0.000 0.886 270 E CA -0.584 55.800 56.400 -0.027 0.000 0.752 270 E CB 1.181 30.853 29.700 -0.046 0.000 1.133 270 E HN 0.109 nan 8.360 nan 0.000 0.414 271 T N 7.008 121.513 114.554 -0.081 0.000 2.792 271 T HA 0.081 4.431 4.350 -0.000 0.000 0.286 271 T C -2.057 172.528 174.700 -0.192 0.000 0.970 271 T CA -0.640 61.384 62.100 -0.126 0.000 1.187 271 T CB 0.243 69.065 68.868 -0.077 0.000 0.915 271 T HN 0.391 nan 8.240 nan 0.000 0.529 272 P HA 0.329 nan 4.420 nan 0.000 0.278 272 P C -2.757 174.341 177.300 -0.336 0.000 1.238 272 P CA -1.945 60.912 63.100 -0.404 0.000 0.794 272 P CB 0.064 31.323 31.700 -0.735 0.000 0.955 273 P HA 0.009 nan 4.420 nan 0.000 0.262 273 P C 0.902 177.986 177.300 -0.360 0.000 1.182 273 P CA 0.269 63.171 63.100 -0.329 0.000 0.761 273 P CB 0.177 31.574 31.700 -0.504 0.000 0.795 274 A N 4.881 127.619 122.820 -0.136 0.000 2.076 274 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 274 A C 1.734 179.306 177.584 -0.019 0.000 1.160 274 A CA 1.100 53.107 52.037 -0.050 0.000 0.653 274 A CB -1.252 17.765 19.000 0.028 0.000 0.801 274 A HN 0.846 nan 8.150 nan 0.000 0.455 275 W N -0.318 120.925 121.300 -0.095 0.000 2.465 275 W HA -0.019 4.640 4.660 -0.000 0.000 0.268 275 W C 1.158 177.636 176.519 -0.069 0.000 1.242 275 W CA 0.569 57.838 57.345 -0.128 0.000 1.248 275 W CB -1.000 28.167 29.460 -0.489 0.000 1.118 275 W HN 0.250 nan 8.180 nan 0.000 0.587 276 L N 0.917 121.834 121.223 -0.510 0.000 1.994 276 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 276 L C 2.816 179.630 176.870 -0.095 0.000 1.071 276 L CA 1.451 56.055 54.840 -0.393 0.000 0.745 276 L CB -1.139 40.626 42.059 -0.490 0.000 0.892 276 L HN 0.022 nan 8.230 nan 0.000 0.431 277 L N -0.206 120.973 121.223 -0.073 0.000 2.056 277 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 277 L C 2.404 179.254 176.870 -0.034 0.000 1.078 277 L CA 1.683 56.465 54.840 -0.096 0.000 0.749 277 L CB -0.528 41.459 42.059 -0.119 0.000 0.901 277 L HN 0.218 nan 8.230 nan 0.000 0.433 278 E N -0.393 119.831 120.200 0.039 0.000 2.038 278 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 278 E C 1.776 178.429 176.600 0.088 0.000 1.000 278 E CA 1.555 58.007 56.400 0.087 0.000 0.803 278 E CB -0.301 29.502 29.700 0.171 0.000 0.750 278 E HN 0.551 nan 8.360 nan 0.000 0.448 279 D N 0.467 120.990 120.400 0.204 0.000 2.178 279 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 279 D C 1.868 178.181 176.300 0.021 0.000 0.974 279 D CA 1.153 55.295 54.000 0.236 0.000 0.841 279 D CB -0.293 40.806 40.800 0.499 0.000 0.953 279 D HN 0.172 nan 8.370 nan 0.000 0.478 280 A N 1.431 124.272 122.820 0.036 0.000 1.865 280 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 280 A C 2.066 179.639 177.584 -0.019 0.000 1.191 280 A CA 1.667 53.710 52.037 0.010 0.000 0.623 280 A CB -0.458 18.505 19.000 -0.062 0.000 0.826 280 A HN 0.146 nan 8.150 nan 0.000 0.444 281 K N -0.858 119.506 120.400 -0.061 0.000 2.044 281 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 281 K C 2.156 178.746 176.600 -0.017 0.000 1.049 281 K CA 1.299 57.588 56.287 0.004 0.000 0.927 281 K CB -0.632 31.877 32.500 0.015 0.000 0.713 281 K HN 0.486 nan 8.250 nan 0.000 0.443 282 G N 1.584 110.171 108.800 -0.355 0.000 2.476 282 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 282 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 282 G C 1.508 176.069 174.900 -0.566 0.000 1.164 282 G CA 0.863 45.410 45.100 -0.921 0.000 0.768 282 G HN 0.115 nan 8.290 nan 0.000 0.560 283 L N -0.991 120.041 121.223 -0.320 0.000 2.093 283 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 283 L C 2.542 179.549 176.870 0.229 0.000 1.085 283 L CA 0.857 55.744 54.840 0.077 0.000 0.755 283 L CB -0.401 41.773 42.059 0.191 0.000 0.904 283 L HN 0.248 nan 8.230 nan 0.000 0.435 284 F N 0.082 120.073 119.950 0.068 0.000 2.075 284 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 284 F C 2.865 178.740 175.800 0.125 0.000 1.113 284 F CA 1.982 60.043 58.000 0.102 0.000 1.218 284 F CB -0.443 38.625 39.000 0.113 0.000 0.984 284 F HN 0.122 nan 8.300 nan 0.000 0.472 285 H N 0.356 119.580 119.070 0.257 0.000 2.352 285 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 285 H C 2.097 177.485 175.328 0.100 0.000 1.097 285 H CA 1.633 57.771 56.048 0.149 0.000 1.311 285 H CB -0.406 29.452 29.762 0.160 0.000 1.377 285 H HN 0.385 nan 8.280 nan 0.000 0.504 286 A N 0.018 123.021 122.820 0.305 0.000 1.933 286 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 286 A C 2.658 180.483 177.584 0.402 0.000 1.175 286 A CA 1.966 54.217 52.037 0.358 0.000 0.628 286 A CB -0.960 18.229 19.000 0.316 0.000 0.814 286 A HN 0.530 nan 8.150 nan 0.000 0.444 287 T N 0.548 115.290 114.554 0.312 0.000 2.788 287 T HA -0.102 4.247 4.350 -0.000 0.000 0.268 287 T C 1.762 176.465 174.700 0.005 0.000 1.044 287 T CA 1.424 63.571 62.100 0.079 0.000 1.139 287 T CB -0.260 68.507 68.868 -0.168 0.000 0.867 287 T HN 0.329 nan 8.240 nan 0.000 0.454 288 I N 1.206 121.711 120.570 -0.108 0.000 2.233 288 I HA -0.045 4.125 4.170 -0.000 0.000 0.243 288 I C 2.609 178.726 176.117 0.000 0.000 1.093 288 I CA 1.147 62.383 61.300 -0.106 0.000 1.380 288 I CB -1.167 36.550 38.000 -0.471 0.000 1.067 288 I HN 0.212 nan 8.210 nan 0.000 0.413 289 R N 1.025 121.486 120.500 -0.065 0.000 2.113 289 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 289 R C 1.511 177.865 176.300 0.091 0.000 1.142 289 R CA 2.370 58.475 56.100 0.010 0.000 0.953 289 R CB -0.007 30.326 30.300 0.054 0.000 0.860 289 R HN 0.396 nan 8.270 nan 0.000 0.438 290 D N -1.641 118.837 120.400 0.130 0.000 2.380 290 D HA 0.072 4.712 4.640 -0.000 0.000 0.212 290 D C 1.121 177.431 176.300 0.016 0.000 1.021 290 D CA 0.922 54.982 54.000 0.100 0.000 0.884 290 D CB 0.509 41.418 40.800 0.182 0.000 1.001 290 D HN 0.361 nan 8.370 nan 0.000 0.506 291 A N -0.195 122.637 122.820 0.021 0.000 2.167 291 A HA 0.054 4.374 4.320 -0.000 0.000 0.208 291 A C 0.565 178.205 177.584 0.093 0.000 1.198 291 A CA -0.398 51.649 52.037 0.017 0.000 0.863 291 A CB -0.068 18.889 19.000 -0.073 0.000 0.904 291 A HN 0.250 nan 8.150 nan 0.000 0.484 292 W N 1.190 122.442 121.300 -0.081 0.000 2.388 292 W HA 0.401 5.061 4.660 -0.000 0.000 0.308 292 W C 0.346 176.735 176.519 -0.217 0.000 1.263 292 W CA -0.223 56.897 57.345 -0.374 0.000 1.286 292 W CB 0.242 29.439 29.460 -0.438 0.000 1.294 292 W HN 0.693 nan 8.180 nan 0.000 0.493 293 A N 6.946 129.084 122.820 -1.136 0.000 2.261 293 A HA -0.231 4.089 4.320 -0.000 0.000 0.282 293 A C -1.691 175.684 177.584 -0.348 0.000 1.403 293 A CA 0.919 52.470 52.037 -0.809 0.000 0.753 293 A CB -1.405 17.033 19.000 -0.937 0.000 1.125 293 A HN 0.605 nan 8.150 nan 0.000 0.358 294 P HA 0.111 nan 4.420 nan 0.000 0.252 294 P C 0.054 177.291 177.300 -0.105 0.000 1.218 294 P CA 1.083 64.111 63.100 -0.121 0.000 0.807 294 P CB 0.232 31.879 31.700 -0.088 0.000 1.072 295 D N -1.108 119.208 120.400 -0.140 0.000 2.772 295 D HA 0.333 4.973 4.640 -0.000 0.000 0.272 295 D C 1.219 177.455 176.300 -0.107 0.000 1.314 295 D CA -0.477 53.458 54.000 -0.107 0.000 0.835 295 D CB -0.398 40.339 40.800 -0.105 0.000 1.080 295 D HN 0.149 nan 8.370 nan 0.000 0.482 296 G N -0.989 107.746 108.800 -0.107 0.000 2.199 296 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.254 296 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.254 296 G C 0.345 175.179 174.900 -0.110 0.000 0.982 296 G CA -0.007 45.040 45.100 -0.089 0.000 0.632 296 G HN 1.034 nan 8.290 nan 0.000 0.529 297 A N -0.476 122.243 122.820 -0.168 0.000 2.498 297 A HA 0.693 5.013 4.320 -0.000 0.000 0.298 297 A C -0.531 176.855 177.584 -0.329 0.000 1.075 297 A CA -0.210 51.713 52.037 -0.191 0.000 0.714 297 A CB 1.227 20.120 19.000 -0.178 0.000 1.299 297 A HN 0.092 nan 8.150 nan 0.000 0.407 298 D N -0.004 120.212 120.400 -0.307 0.000 2.363 298 D HA 0.519 5.158 4.640 -0.000 0.000 0.240 298 D C 0.736 176.586 176.300 -0.752 0.000 1.236 298 D CA 1.860 55.511 54.000 -0.582 0.000 0.927 298 D CB 0.966 41.709 40.800 -0.095 0.000 1.150 298 D HN 1.473 nan 8.370 nan 0.000 0.458 299 G N -0.670 107.166 108.800 -1.607 0.000 2.515 299 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.686 299 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.686 299 G C -1.246 173.059 174.900 -0.992 0.000 1.274 299 G CA -1.028 43.353 45.100 -1.198 0.000 0.874 299 G HN 0.260 nan 8.290 nan 0.000 0.631 300 F N 0.768 120.466 119.950 -0.420 0.000 2.405 300 F HA 0.514 5.041 4.527 -0.000 0.000 0.355 300 F C 1.394 177.010 175.800 -0.306 0.000 1.121 300 F CA -0.410 57.403 58.000 -0.312 0.000 1.112 300 F CB 1.734 40.536 39.000 -0.330 0.000 1.126 300 F HN 0.547 nan 8.300 nan 0.000 0.481 301 V N 1.655 121.518 119.914 -0.086 0.000 3.051 301 V HA -0.002 4.118 4.120 -0.000 0.000 0.306 301 V C 0.526 176.542 176.094 -0.130 0.000 1.083 301 V CA -0.365 61.869 62.300 -0.109 0.000 1.104 301 V CB 0.511 32.263 31.823 -0.119 0.000 1.027 301 V HN 0.828 nan 8.190 nan 0.000 0.483 302 Y N 2.226 122.391 120.300 -0.225 0.000 2.176 302 Y HA 0.124 4.674 4.550 -0.000 0.000 0.291 302 Y C 1.625 177.371 175.900 -0.257 0.000 1.122 302 Y CA 1.297 59.238 58.100 -0.265 0.000 1.128 302 Y CB 0.044 38.400 38.460 -0.172 0.000 1.005 302 Y HN 0.960 nan 8.280 nan 0.000 0.509 303 S N -0.947 114.658 115.700 -0.159 0.000 2.599 303 S HA 0.789 5.258 4.470 -0.000 0.000 0.294 303 S C -1.025 173.450 174.600 -0.208 0.000 1.094 303 S CA -0.712 57.342 58.200 -0.244 0.000 0.931 303 S CB 2.343 65.485 63.200 -0.096 0.000 1.093 303 S HN -0.054 nan 8.310 nan 0.000 0.488 307 W N 0.043 121.336 121.300 -0.011 0.000 2.747 307 W HA 0.084 4.744 4.660 -0.000 0.000 0.244 307 W C 1.041 177.581 176.519 0.035 0.000 1.270 307 W CA 0.105 57.456 57.345 0.009 0.000 1.333 307 W CB 0.154 29.614 29.460 0.001 0.000 1.139 307 W HN 0.268 nan 8.180 nan 0.000 0.662 308 D N -1.423 119.090 120.400 0.188 0.000 2.417 308 D HA 0.125 4.765 4.640 -0.000 0.000 0.207 308 D C 2.008 178.381 176.300 0.122 0.000 1.075 308 D CA 1.091 55.179 54.000 0.147 0.000 0.851 308 D CB 0.691 41.560 40.800 0.115 0.000 0.976 308 D HN 0.198 nan 8.370 nan 0.000 0.505 309 G N 1.755 110.622 108.800 0.112 0.000 2.218 309 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.216 309 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.216 309 G C 0.458 175.391 174.900 0.054 0.000 0.994 309 G CA -0.066 45.103 45.100 0.115 0.000 0.637 309 G HN 0.294 nan 8.290 nan 0.000 0.505 310 K N 1.817 122.237 120.400 0.033 0.000 2.379 310 K HA 0.424 4.744 4.320 -0.000 0.000 0.284 310 K C -2.298 174.289 176.600 -0.021 0.000 1.044 310 K CA -1.407 54.887 56.287 0.011 0.000 0.974 310 K CB 0.680 33.194 32.500 0.023 0.000 0.962 310 K HN 0.062 nan 8.250 nan 0.000 0.474 311 P HA 0.004 nan 4.420 nan 0.000 0.269 311 P C -0.212 177.068 177.300 -0.032 0.000 1.209 311 P CA 0.149 63.217 63.100 -0.053 0.000 0.776 311 P CB 0.710 32.374 31.700 -0.059 0.000 0.876 312 I N 1.098 121.648 120.570 -0.033 0.000 4.412 312 I HA 0.060 4.230 4.170 -0.000 0.000 0.236 312 I C 0.109 176.239 176.117 0.022 0.000 1.046 312 I CA 0.057 61.363 61.300 0.009 0.000 1.677 312 I CB -0.129 37.889 38.000 0.030 0.000 1.542 312 I HN -0.053 nan 8.210 nan 0.000 0.459 313 V N 3.054 122.996 119.914 0.047 0.000 2.405 313 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 313 V C 0.931 177.043 176.094 0.030 0.000 1.048 313 V CA 0.181 62.522 62.300 0.067 0.000 0.966 313 V CB 0.490 32.410 31.823 0.160 0.000 1.015 313 V HN 0.325 nan 8.190 nan 0.000 0.477 314 R N 1.770 122.266 120.500 -0.007 0.000 2.317 314 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 314 R C 0.212 176.478 176.300 -0.057 0.000 0.914 314 R CA -0.175 55.899 56.100 -0.043 0.000 1.060 314 R CB 0.246 30.512 30.300 -0.058 0.000 1.015 314 R HN 0.633 nan 8.270 nan 0.000 0.498 315 E N 1.724 121.898 120.200 -0.044 0.000 2.413 315 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 315 E C -0.238 176.322 176.600 -0.067 0.000 1.015 315 E CA 0.360 56.721 56.400 -0.066 0.000 0.916 315 E CB 0.490 30.143 29.700 -0.078 0.000 0.947 315 E HN -0.117 nan 8.360 nan 0.000 0.440 316 R N 2.302 122.760 120.500 -0.070 0.000 2.205 316 R HA 0.261 4.601 4.340 -0.000 0.000 0.342 316 R C -0.697 175.575 176.300 -0.047 0.000 1.058 316 R CA -0.546 55.522 56.100 -0.054 0.000 0.904 316 R CB -0.334 29.961 30.300 -0.008 0.000 1.089 316 R HN 0.200 nan 8.270 nan 0.000 0.471 317 V N 3.569 123.414 119.914 -0.114 0.000 2.785 317 V HA 0.230 4.350 4.120 -0.000 0.000 0.300 317 V C 2.118 178.117 176.094 -0.157 0.000 1.062 317 V CA -0.601 61.608 62.300 -0.151 0.000 1.029 317 V CB 1.753 33.409 31.823 -0.278 0.000 1.024 317 V HN 0.707 nan 8.190 nan 0.000 0.477 318 R N 2.875 123.361 120.500 -0.023 0.000 2.088 318 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 318 R C 2.349 178.614 176.300 -0.058 0.000 1.136 318 R CA 2.690 58.832 56.100 0.070 0.000 0.926 318 R CB -0.313 30.094 30.300 0.179 0.000 0.837 318 R HN 0.954 nan 8.270 nan 0.000 0.429 319 W N 0.626 121.829 121.300 -0.161 0.000 2.308 319 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 319 W C -1.319 175.039 176.519 -0.270 0.000 1.220 319 W CA 0.602 57.726 57.345 -0.369 0.000 1.240 319 W CB -2.075 26.834 29.460 -0.918 0.000 1.142 319 W HN 0.185 nan 8.180 nan 0.000 0.521 320 P HA -0.205 nan 4.420 nan 0.000 0.215 320 P C 2.129 179.085 177.300 -0.573 0.000 1.157 320 P CA 2.308 64.896 63.100 -0.853 0.000 0.868 320 P CB -0.418 30.648 31.700 -1.055 0.000 0.788 321 I N -1.204 119.160 120.570 -0.344 0.000 2.546 321 I HA -0.151 4.018 4.170 -0.000 0.000 0.255 321 I C 1.736 177.742 176.117 -0.185 0.000 1.163 321 I CA 0.991 62.146 61.300 -0.241 0.000 1.457 321 I CB -0.034 37.975 38.000 0.015 0.000 1.092 321 I HN -0.229 nan 8.210 nan 0.000 0.434 322 V N 1.056 120.927 119.914 -0.071 0.000 2.358 322 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 322 V C 2.466 178.597 176.094 0.061 0.000 1.047 322 V CA 1.671 63.967 62.300 -0.007 0.000 1.035 322 V CB -0.677 31.126 31.823 -0.033 0.000 0.658 322 V HN 0.416 nan 8.190 nan 0.000 0.452 323 E N 0.493 120.734 120.200 0.068 0.000 2.072 323 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 323 E C 1.449 178.076 176.600 0.044 0.000 0.985 323 E CA 0.925 57.408 56.400 0.138 0.000 0.801 323 E CB -0.594 29.229 29.700 0.204 0.000 0.750 323 E HN 0.590 nan 8.360 nan 0.000 0.452 327 T N 2.048 116.772 114.554 0.283 0.000 2.904 327 T HA 0.220 4.570 4.350 -0.000 0.000 0.267 327 T C 2.670 177.458 174.700 0.146 0.000 1.059 327 T CA 1.874 64.087 62.100 0.188 0.000 1.137 327 T CB -0.157 68.865 68.868 0.257 0.000 0.879 327 T HN 0.526 nan 8.240 nan 0.000 0.467 328 A N 0.906 123.999 122.820 0.454 0.000 1.908 328 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 328 A C 2.089 179.793 177.584 0.200 0.000 1.181 328 A CA 1.561 53.853 52.037 0.425 0.000 0.627 328 A CB -0.992 18.564 19.000 0.927 0.000 0.818 328 A HN 0.582 nan 8.150 nan 0.000 0.445 329 Y N 0.613 120.955 120.300 0.071 0.000 2.163 329 Y HA -0.040 4.510 4.550 -0.000 0.000 0.288 329 Y C 2.617 178.313 175.900 -0.339 0.000 1.136 329 Y CA 1.179 59.028 58.100 -0.418 0.000 1.147 329 Y CB -0.672 37.575 38.460 -0.356 0.000 0.987 329 Y HN 0.295 nan 8.280 nan 0.000 0.509 330 A N 0.544 123.134 122.820 -0.382 0.000 1.902 330 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 330 A C 2.345 179.597 177.584 -0.553 0.000 1.181 330 A CA 1.917 53.647 52.037 -0.512 0.000 0.623 330 A CB -1.211 17.572 19.000 -0.361 0.000 0.818 330 A HN 0.568 nan 8.150 nan 0.000 0.443 331 L N -2.148 118.730 121.223 -0.574 0.000 2.046 331 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 331 L C 2.596 179.105 176.870 -0.601 0.000 1.077 331 L CA 1.806 56.166 54.840 -0.801 0.000 0.747 331 L CB -0.600 40.520 42.059 -1.565 0.000 0.896 331 L HN 0.628 nan 8.230 nan 0.000 0.432 332 Y N 0.815 120.802 120.300 -0.521 0.000 2.181 332 Y HA -0.286 4.264 4.550 -0.000 0.000 0.288 332 Y C 2.617 178.312 175.900 -0.341 0.000 1.146 332 Y CA 2.152 60.112 58.100 -0.232 0.000 1.164 332 Y CB -0.532 37.815 38.460 -0.189 0.000 0.982 332 Y HN 0.051 nan 8.280 nan 0.000 0.515 333 T N 1.080 115.311 114.554 -0.538 0.000 2.803 333 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 333 T C 1.829 176.261 174.700 -0.446 0.000 1.052 333 T CA 1.879 63.650 62.100 -0.548 0.000 1.136 333 T CB -0.356 68.124 68.868 -0.647 0.000 0.864 333 T HN 0.343 nan 8.240 nan 0.000 0.467 334 L N 0.634 121.596 121.223 -0.434 0.000 2.416 334 L HA 0.087 4.427 4.340 -0.000 0.000 0.216 334 L C 2.748 179.443 176.870 -0.293 0.000 1.098 334 L CA 1.079 55.697 54.840 -0.369 0.000 0.840 334 L CB -0.293 41.492 42.059 -0.456 0.000 0.981 334 L HN 0.386 nan 8.230 nan 0.000 0.462 335 T N -6.106 108.279 114.554 -0.281 0.000 3.000 335 T HA 0.042 4.392 4.350 -0.000 0.000 0.248 335 T C 0.805 175.388 174.700 -0.194 0.000 1.034 335 T CA 0.429 62.430 62.100 -0.165 0.000 1.060 335 T CB 0.236 69.092 68.868 -0.020 0.000 0.983 335 T HN 0.128 nan 8.240 nan 0.000 0.482 336 D N 1.272 121.439 120.400 -0.388 0.000 2.945 336 D HA -0.139 4.500 4.640 -0.000 0.000 0.225 336 D C -0.824 175.360 176.300 -0.194 0.000 1.158 336 D CA 0.818 54.494 54.000 -0.541 0.000 0.805 336 D CB -1.234 39.367 40.800 -0.332 0.000 1.098 336 D HN 0.569 nan 8.370 nan 0.000 0.426 337 D N -0.662 119.736 120.400 -0.003 0.000 2.313 337 D HA 0.241 4.881 4.640 -0.000 0.000 0.239 337 D C 0.962 177.398 176.300 0.227 0.000 1.142 337 D CA -0.091 53.967 54.000 0.096 0.000 0.847 337 D CB 1.124 41.966 40.800 0.070 0.000 1.082 337 D HN 0.066 nan 8.370 nan 0.000 0.480 338 S N 3.157 118.955 115.700 0.163 0.000 2.402 338 S HA -0.251 4.219 4.470 -0.000 0.000 0.233 338 S C 1.701 176.310 174.600 0.016 0.000 1.030 338 S CA 1.009 59.293 58.200 0.140 0.000 1.003 338 S CB -0.061 63.162 63.200 0.039 0.000 0.813 338 S HN 0.654 nan 8.310 nan 0.000 0.477 339 Q N -0.241 119.497 119.800 -0.104 0.000 2.152 339 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 339 Q C 1.559 177.523 176.000 -0.061 0.000 0.985 339 Q CA 1.663 57.352 55.803 -0.191 0.000 0.863 339 Q CB -0.211 28.368 28.738 -0.264 0.000 0.904 339 Q HN 0.745 nan 8.270 nan 0.000 0.422 340 Y N -0.101 120.324 120.300 0.209 0.000 2.242 340 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 340 Y C 2.327 178.402 175.900 0.291 0.000 1.137 340 Y CA 1.206 59.462 58.100 0.260 0.000 1.181 340 Y CB -0.018 38.527 38.460 0.141 0.000 0.989 340 Y HN 0.266 nan 8.280 nan 0.000 0.527 341 E N 0.834 121.220 120.200 0.310 0.000 2.106 341 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 341 E C 1.683 178.135 176.600 -0.246 0.000 0.984 341 E CA 1.287 57.618 56.400 -0.114 0.000 0.806 341 E CB 0.027 29.506 29.700 -0.368 0.000 0.750 341 E HN 0.540 nan 8.360 nan 0.000 0.458 342 E N -0.333 119.715 120.200 -0.254 0.000 2.077 342 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 342 E C 1.731 178.008 176.600 -0.538 0.000 0.989 342 E CA 1.312 57.445 56.400 -0.445 0.000 0.800 342 E CB -0.219 29.190 29.700 -0.484 0.000 0.746 342 E HN 0.433 nan 8.360 nan 0.000 0.452 343 W N 0.139 121.171 121.300 -0.447 0.000 2.355 343 W HA -0.218 4.442 4.660 -0.000 0.000 0.309 343 W C 2.300 178.253 176.519 -0.945 0.000 1.206 343 W CA 1.034 57.802 57.345 -0.962 0.000 1.284 343 W CB -0.513 28.387 29.460 -0.933 0.000 1.145 343 W HN 0.166 nan 8.180 nan 0.000 0.502 344 Y N 1.467 121.676 120.300 -0.152 0.000 2.114 344 Y HA -0.376 4.174 4.550 -0.000 0.000 0.282 344 Y C 2.347 178.265 175.900 0.030 0.000 1.165 344 Y CA 2.471 60.663 58.100 0.154 0.000 1.148 344 Y CB -0.800 37.793 38.460 0.221 0.000 0.972 344 Y HN 0.047 nan 8.280 nan 0.000 0.504 345 Q N 0.045 119.666 119.800 -0.299 0.000 2.084 345 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 345 Q C 2.337 178.141 176.000 -0.328 0.000 0.978 345 Q CA 1.852 57.278 55.803 -0.629 0.000 0.844 345 Q CB -0.260 27.784 28.738 -1.157 0.000 0.898 345 Q HN 0.463 nan 8.270 nan 0.000 0.426 346 K N 0.059 120.233 120.400 -0.378 0.000 2.063 346 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 346 K C 1.635 178.250 176.600 0.025 0.000 1.048 346 K CA 1.412 57.538 56.287 -0.268 0.000 0.928 346 K CB -0.017 32.163 32.500 -0.535 0.000 0.713 346 K HN 0.253 nan 8.250 nan 0.000 0.442 347 W N -0.162 121.139 121.300 0.003 0.000 2.388 347 W HA -0.094 4.565 4.660 -0.000 0.000 0.294 347 W C 1.840 178.430 176.519 0.117 0.000 1.212 347 W CA 0.150 57.522 57.345 0.045 0.000 1.271 347 W CB -1.260 28.193 29.460 -0.011 0.000 1.126 347 W HN 0.251 nan 8.180 nan 0.000 0.535 348 W N 1.099 122.533 121.300 0.224 0.000 2.358 348 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 348 W C 2.043 178.659 176.519 0.161 0.000 1.208 348 W CA 1.237 58.685 57.345 0.171 0.000 1.274 348 W CB -0.273 29.253 29.460 0.111 0.000 1.138 348 W HN -0.255 nan 8.180 nan 0.000 0.515 349 D N -1.248 119.397 120.400 0.409 0.000 2.144 349 D HA -0.248 4.392 4.640 -0.000 0.000 0.199 349 D C 1.552 178.023 176.300 0.285 0.000 0.984 349 D CA 1.387 55.548 54.000 0.267 0.000 0.834 349 D CB -0.887 40.013 40.800 0.167 0.000 0.955 349 D HN 0.276 nan 8.370 nan 0.000 0.465 350 Y N 0.903 121.370 120.300 0.278 0.000 2.200 350 Y HA -0.240 4.309 4.550 -0.000 0.000 0.290 350 Y C 2.322 178.396 175.900 0.291 0.000 1.137 350 Y CA 1.325 59.637 58.100 0.353 0.000 1.163 350 Y CB -0.315 38.442 38.460 0.494 0.000 0.988 350 Y HN -0.036 nan 8.280 nan 0.000 0.518 351 C N 0.385 119.950 119.300 0.442 0.000 2.429 351 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 351 C C 2.718 177.650 174.990 -0.098 0.000 1.262 351 C CA 1.376 60.486 59.018 0.155 0.000 1.733 351 C CB -1.386 26.389 27.740 0.058 0.000 2.010 351 C HN 0.754 nan 8.230 nan 0.000 0.483 352 I N 0.577 121.171 120.570 0.039 0.000 2.546 352 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 352 I C 2.503 178.562 176.117 -0.096 0.000 1.163 352 I CA 1.369 62.656 61.300 -0.021 0.000 1.457 352 I CB -0.377 37.678 38.000 0.092 0.000 1.092 352 I HN 0.330 nan 8.210 nan 0.000 0.434 353 K N -0.252 120.044 120.400 -0.173 0.000 2.167 353 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 353 K C 1.222 177.466 176.600 -0.594 0.000 1.052 353 K CA 1.532 57.565 56.287 -0.423 0.000 0.956 353 K CB 0.078 32.209 32.500 -0.614 0.000 0.735 353 K HN 0.402 nan 8.250 nan 0.000 0.451 354 Y N -0.643 119.498 120.300 -0.266 0.000 2.512 354 Y HA 0.257 4.807 4.550 -0.000 0.000 0.268 354 Y C 0.691 176.556 175.900 -0.059 0.000 1.102 354 Y CA -0.747 57.209 58.100 -0.239 0.000 1.261 354 Y CB 0.683 38.856 38.460 -0.478 0.000 1.250 354 Y HN -0.176 nan 8.280 nan 0.000 0.506 358 Y N 1.100 121.336 120.300 -0.107 0.000 2.516 358 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 358 Y C 2.093 177.971 175.900 -0.036 0.000 1.131 358 Y CA 0.563 58.627 58.100 -0.060 0.000 1.281 358 Y CB 0.522 38.964 38.460 -0.031 0.000 1.013 358 Y HN 0.344 nan 8.280 nan 0.000 0.554 359 E N 0.460 120.725 120.200 0.108 0.000 2.060 359 E HA -0.092 4.258 4.350 -0.000 0.000 0.189 359 E C 1.376 178.005 176.600 0.049 0.000 0.974 359 E CA 1.315 57.766 56.400 0.085 0.000 0.808 359 E CB -0.063 29.699 29.700 0.103 0.000 0.768 359 E HN 0.298 nan 8.360 nan 0.000 0.453 360 N N -0.385 118.299 118.700 -0.026 0.000 2.282 360 N HA 0.188 4.928 4.740 -0.000 0.000 0.185 360 N C 0.009 175.526 175.510 0.011 0.000 1.099 360 N CA 0.860 53.898 53.050 -0.020 0.000 0.878 360 N CB 1.326 39.761 38.487 -0.087 0.000 0.993 360 N HN 0.188 nan 8.380 nan 0.000 0.481 361 G N 0.830 109.581 108.800 -0.081 0.000 2.674 361 G HA2 0.044 4.004 3.960 -0.000 0.000 0.686 361 G HA3 0.044 4.004 3.960 -0.000 0.000 0.686 361 G C -0.153 174.447 174.900 -0.500 0.000 1.195 361 G CA -0.170 44.889 45.100 -0.068 0.000 0.776 361 G HN 0.310 nan 8.290 nan 0.000 0.654 362 S N -0.813 114.553 115.700 -0.556 0.000 3.330 362 S HA -0.141 4.328 4.470 -0.000 0.000 0.630 362 S C 0.093 174.585 174.600 -0.180 0.000 2.776 362 S CA 2.071 59.898 58.200 -0.621 0.000 3.494 362 S CB -1.066 61.179 63.200 -1.592 0.000 0.291 362 S HN 2.066 nan 8.310 nan 0.000 1.451 363 W N 0.051 121.028 121.300 -0.537 0.000 2.864 363 W HA 0.668 5.328 4.660 -0.000 0.000 0.343 363 W C -0.475 175.867 176.519 -0.295 0.000 1.109 363 W CA -1.260 55.869 57.345 -0.360 0.000 1.192 363 W CB -0.117 29.255 29.460 -0.147 0.000 1.426 363 W HN 0.704 nan 8.180 nan 0.000 0.529 364 W N 1.260 122.660 121.300 0.166 0.000 2.123 364 W HA 0.133 4.792 4.660 -0.000 0.000 0.351 364 W C 1.694 178.296 176.519 0.139 0.000 1.292 364 W CA 0.092 57.504 57.345 0.112 0.000 1.263 364 W CB 0.385 29.894 29.460 0.082 0.000 1.165 364 W HN 0.343 nan 8.180 nan 0.000 0.590 365 Q N 0.496 120.531 119.800 0.392 0.000 2.339 365 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 365 Q C -0.276 175.841 176.000 0.195 0.000 0.925 365 Q CA 1.060 57.014 55.803 0.252 0.000 0.898 365 Q CB 0.472 29.341 28.738 0.217 0.000 1.013 365 Q HN 0.508 nan 8.270 nan 0.000 0.504 366 E N -0.818 119.493 120.200 0.184 0.000 2.378 366 E HA 0.377 4.727 4.350 -0.000 0.000 0.283 366 E C -1.666 174.947 176.600 0.022 0.000 0.979 366 E CA -0.397 56.048 56.400 0.076 0.000 0.795 366 E CB 0.823 30.539 29.700 0.027 0.000 1.221 366 E HN 0.164 nan 8.360 nan 0.000 0.428 367 L N 2.010 123.224 121.223 -0.016 0.000 2.301 367 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 367 L C -0.136 176.683 176.870 -0.085 0.000 1.016 367 L CA -1.171 53.623 54.840 -0.076 0.000 0.821 367 L CB 1.486 43.496 42.059 -0.081 0.000 1.346 367 L HN 0.645 nan 8.230 nan 0.000 0.429 368 D N 0.350 120.688 120.400 -0.104 0.000 2.414 368 D HA 0.233 4.873 4.640 -0.000 0.000 0.251 368 D C 0.904 177.138 176.300 -0.109 0.000 1.252 368 D CA -0.202 53.743 54.000 -0.093 0.000 0.999 368 D CB 0.733 41.481 40.800 -0.086 0.000 1.093 368 D HN 0.572 nan 8.370 nan 0.000 0.515 369 A N -0.511 122.250 122.820 -0.100 0.000 2.225 369 A HA -0.110 4.209 4.320 -0.000 0.000 0.215 369 A C 0.985 178.484 177.584 -0.141 0.000 1.164 369 A CA 1.002 52.969 52.037 -0.117 0.000 0.710 369 A CB -0.495 18.448 19.000 -0.096 0.000 0.780 369 A HN 0.525 nan 8.150 nan 0.000 0.473 370 D N -0.272 120.046 120.400 -0.137 0.000 2.368 370 D HA 0.052 4.692 4.640 -0.000 0.000 0.218 370 D C -0.119 176.050 176.300 -0.217 0.000 1.112 370 D CA -0.089 53.823 54.000 -0.147 0.000 0.834 370 D CB 0.001 40.741 40.800 -0.100 0.000 0.953 370 D HN 0.313 nan 8.370 nan 0.000 0.505 371 N N 0.922 119.465 118.700 -0.260 0.000 2.782 371 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 371 N C -0.359 174.992 175.510 -0.264 0.000 1.101 371 N CA 0.805 53.615 53.050 -0.401 0.000 0.764 371 N CB -1.067 36.838 38.487 -0.969 0.000 1.122 371 N HN 0.399 nan 8.380 nan 0.000 0.561 372 K N 0.461 120.761 120.400 -0.166 0.000 2.130 372 K HA 0.474 4.794 4.320 -0.000 0.000 0.268 372 K C 0.268 176.750 176.600 -0.196 0.000 0.983 372 K CA -0.686 55.520 56.287 -0.135 0.000 0.893 372 K CB 1.873 34.312 32.500 -0.103 0.000 1.066 372 K HN -0.173 nan 8.250 nan 0.000 0.450 373 V N 2.906 122.634 119.914 -0.311 0.000 2.458 373 V HA 0.011 4.130 4.120 -0.000 0.000 0.287 373 V C -0.035 175.864 176.094 -0.325 0.000 1.009 373 V CA 0.501 62.514 62.300 -0.478 0.000 1.091 373 V CB 0.224 31.413 31.823 -1.056 0.000 0.960 373 V HN 0.781 nan 8.190 nan 0.000 0.476 374 T N 4.036 118.461 114.554 -0.215 0.000 3.160 374 T HA 0.499 4.848 4.350 -0.000 0.000 0.346 374 T C -0.197 174.460 174.700 -0.073 0.000 1.027 374 T CA -0.336 61.686 62.100 -0.130 0.000 1.287 374 T CB 0.954 69.765 68.868 -0.095 0.000 0.997 374 T HN 0.785 nan 8.240 nan 0.000 0.518 381 K N 0.846 121.348 120.400 0.170 0.000 3.237 381 K HA 0.171 4.490 4.320 -0.000 0.000 0.197 381 K C 1.232 177.862 176.600 0.050 0.000 1.133 381 K CA -0.366 55.992 56.287 0.119 0.000 0.944 381 K CB 0.880 33.470 32.500 0.149 0.000 0.952 381 K HN 0.254 nan 8.250 nan 0.000 0.515 382 Q N 0.104 119.773 119.800 -0.217 0.000 2.364 382 Q HA -0.087 4.253 4.340 -0.000 0.000 0.207 382 Q C 0.069 175.889 176.000 -0.300 0.000 0.970 382 Q CA 0.946 56.445 55.803 -0.507 0.000 0.888 382 Q CB -0.082 27.828 28.738 -1.380 0.000 0.951 382 Q HN 0.296 nan 8.270 nan 0.000 0.469 383 D N -0.606 119.731 120.400 -0.105 0.000 2.457 383 D HA 0.448 5.088 4.640 -0.000 0.000 0.240 383 D C 0.014 176.316 176.300 0.003 0.000 1.041 383 D CA -0.791 53.199 54.000 -0.016 0.000 0.861 383 D CB 1.319 42.208 40.800 0.149 0.000 1.394 383 D HN 0.107 nan 8.370 nan 0.000 0.473 384 I N 0.240 120.806 120.570 -0.007 0.000 4.779 384 I HA 0.225 4.395 4.170 -0.000 0.000 0.339 384 I C 1.040 177.093 176.117 -0.106 0.000 1.293 384 I CA -0.564 60.685 61.300 -0.084 0.000 1.324 384 I CB -0.119 37.854 38.000 -0.044 0.000 1.424 384 I HN 0.421 nan 8.210 nan 0.000 0.489 385 Y N 2.560 122.756 120.300 -0.173 0.000 2.165 385 Y HA -0.253 4.296 4.550 -0.000 0.000 0.286 385 Y C 2.546 178.243 175.900 -0.338 0.000 1.155 385 Y CA 2.033 60.010 58.100 -0.205 0.000 1.164 385 Y CB -0.671 37.664 38.460 -0.209 0.000 0.978 385 Y HN 0.180 nan 8.280 nan 0.000 0.513 386 H N 0.544 119.159 119.070 -0.757 0.000 2.352 386 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 386 H C 2.376 177.305 175.328 -0.664 0.000 1.097 386 H CA 2.011 57.545 56.048 -0.857 0.000 1.311 386 H CB -0.370 29.240 29.762 -0.252 0.000 1.377 386 H HN 0.426 nan 8.280 nan 0.000 0.504 387 L N 0.663 121.663 121.223 -0.371 0.000 2.129 387 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 387 L C 2.427 179.136 176.870 -0.269 0.000 1.087 387 L CA 0.723 55.325 54.840 -0.396 0.000 0.757 387 L CB -0.407 41.343 42.059 -0.515 0.000 0.896 387 L HN 0.218 nan 8.230 nan 0.000 0.434 388 L N -1.405 119.630 121.223 -0.313 0.000 2.456 388 L HA -0.186 4.154 4.340 -0.000 0.000 0.224 388 L C 2.113 178.998 176.870 0.024 0.000 1.148 388 L CA 0.831 55.583 54.840 -0.147 0.000 0.825 388 L CB -0.789 41.208 42.059 -0.102 0.000 0.937 388 L HN 0.405 nan 8.230 nan 0.000 0.450 389 H N -0.925 118.135 119.070 -0.017 0.000 2.529 389 H HA -0.085 4.471 4.556 -0.000 0.000 0.277 389 H C 2.175 177.594 175.328 0.151 0.000 0.999 389 H CA 1.038 57.125 56.048 0.065 0.000 1.256 389 H CB 0.224 30.012 29.762 0.042 0.000 1.402 389 H HN 0.594 nan 8.280 nan 0.000 0.566 390 C N -1.300 118.153 119.300 0.255 0.000 3.228 390 C HA 0.353 4.813 4.460 -0.000 0.000 0.290 390 C C 1.762 177.055 174.990 0.504 0.000 1.301 390 C CA -0.589 58.651 59.018 0.371 0.000 1.703 390 C CB -0.606 27.258 27.740 0.206 0.000 2.141 390 C HN 0.378 nan 8.230 nan 0.000 0.656 391 L N 0.557 121.967 121.223 0.312 0.000 2.425 391 L HA 0.204 4.543 4.340 -0.000 0.000 0.215 391 L C 2.373 179.330 176.870 0.144 0.000 1.065 391 L CA 0.662 55.664 54.840 0.269 0.000 0.842 391 L CB 0.059 42.179 42.059 0.102 0.000 1.033 391 L HN 0.201 nan 8.230 nan 0.000 0.474 392 V N -0.887 119.090 119.914 0.106 0.000 2.908 392 V HA 0.021 4.141 4.120 -0.000 0.000 0.240 392 V C 2.142 178.281 176.094 0.076 0.000 1.117 392 V CA 0.317 62.664 62.300 0.078 0.000 1.133 392 V CB 0.499 32.368 31.823 0.076 0.000 0.857 392 V HN 0.163 nan 8.190 nan 0.000 0.478 393 I N 1.083 121.724 120.570 0.117 0.000 2.185 393 I HA -0.204 3.965 4.170 -0.000 0.000 0.246 393 I C -0.495 175.511 176.117 -0.186 0.000 1.088 393 I CA 1.999 63.364 61.300 0.108 0.000 1.347 393 I CB -1.191 36.950 38.000 0.234 0.000 1.041 393 I HN 0.350 nan 8.210 nan 0.000 0.415 394 P HA -0.101 nan 4.420 nan 0.000 0.228 394 P C 0.899 177.838 177.300 -0.602 0.000 1.151 394 P CA 1.206 63.628 63.100 -1.130 0.000 0.770 394 P CB -0.037 31.509 31.700 -0.257 0.000 0.786 395 R N -1.602 118.790 120.500 -0.180 0.000 2.362 395 R HA 0.290 4.630 4.340 -0.000 0.000 0.227 395 R C 0.278 176.611 176.300 0.055 0.000 0.905 395 R CA 0.043 56.138 56.100 -0.008 0.000 1.067 395 R CB 0.119 30.439 30.300 0.035 0.000 1.078 395 R HN 0.223 nan 8.270 nan 0.000 0.516 396 L N 1.008 122.274 121.223 0.071 0.000 2.333 396 L HA 0.528 4.867 4.340 -0.000 0.000 0.263 396 L C -2.267 174.752 176.870 0.248 0.000 1.014 396 L CA -2.585 52.345 54.840 0.150 0.000 0.820 396 L CB 2.223 44.364 42.059 0.136 0.000 1.352 396 L HN -0.172 nan 8.230 nan 0.000 0.421 397 P HA 0.128 nan 4.420 nan 0.000 0.274 397 P C 0.399 177.811 177.300 0.186 0.000 1.260 397 P CA -0.321 62.876 63.100 0.161 0.000 0.793 397 P CB 1.038 32.798 31.700 0.101 0.000 1.048 398 L N -1.123 120.175 121.223 0.125 0.000 2.418 398 L HA 0.160 4.500 4.340 -0.000 0.000 0.218 398 L C 1.223 178.238 176.870 0.242 0.000 1.125 398 L CA 0.689 55.642 54.840 0.189 0.000 0.835 398 L CB -0.345 41.712 42.059 -0.003 0.000 0.953 398 L HN 0.386 nan 8.230 nan 0.000 0.454 399 A N 0.196 123.102 122.820 0.142 0.000 2.398 399 A HA 0.681 5.000 4.320 -0.000 0.000 0.301 399 A C -2.428 175.217 177.584 0.101 0.000 1.041 399 A CA -1.092 51.022 52.037 0.128 0.000 0.711 399 A CB 1.009 20.068 19.000 0.098 0.000 1.240 399 A HN -0.175 nan 8.150 nan 0.000 0.420 400 P HA 0.365 nan 4.420 nan 0.000 0.286 400 P C 0.693 178.051 177.300 0.098 0.000 1.293 400 P CA 0.011 63.181 63.100 0.117 0.000 0.770 400 P CB 0.420 32.178 31.700 0.098 0.000 1.206 401 G N -0.727 108.112 108.800 0.065 0.000 2.684 401 G HA2 0.105 4.065 3.960 -0.000 0.000 0.255 401 G HA3 0.105 4.065 3.960 -0.000 0.000 0.255 401 G C 0.908 175.825 174.900 0.028 0.000 1.219 401 G CA -0.427 44.665 45.100 -0.014 0.000 0.901 401 G HN 0.539 nan 8.290 nan 0.000 0.548 402 L N 1.315 122.549 121.223 0.018 0.000 1.980 402 L HA -0.278 4.062 4.340 -0.000 0.000 0.232 402 L C 3.005 179.933 176.870 0.096 0.000 1.092 402 L CA 3.434 58.333 54.840 0.098 0.000 0.808 402 L CB -1.107 41.058 42.059 0.178 0.000 0.908 402 L HN 0.629 nan 8.230 nan 0.000 0.442 403 A N -0.102 122.786 122.820 0.113 0.000 1.877 403 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 403 A C 0.056 177.667 177.584 0.046 0.000 1.186 403 A CA 1.940 54.014 52.037 0.063 0.000 0.620 403 A CB -2.238 16.806 19.000 0.072 0.000 0.822 403 A HN 0.611 nan 8.150 nan 0.000 0.443 404 P HA -0.136 nan 4.420 nan 0.000 0.217 404 P C 1.604 178.925 177.300 0.035 0.000 1.150 404 P CA 1.941 65.056 63.100 0.025 0.000 0.832 404 P CB -0.173 31.534 31.700 0.012 0.000 0.787 405 A N 0.051 122.903 122.820 0.052 0.000 1.902 405 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 405 A C 2.486 180.103 177.584 0.055 0.000 1.181 405 A CA 1.873 53.947 52.037 0.061 0.000 0.623 405 A CB -1.643 17.406 19.000 0.082 0.000 0.818 405 A HN 0.060 nan 8.150 nan 0.000 0.443 406 V N -0.143 119.803 119.914 0.054 0.000 2.358 406 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 406 V C 3.022 179.136 176.094 0.033 0.000 1.047 406 V CA 1.827 64.155 62.300 0.048 0.000 1.035 406 V CB -1.229 30.623 31.823 0.049 0.000 0.658 406 V HN 0.600 nan 8.190 nan 0.000 0.452 407 A N 0.027 122.862 122.820 0.026 0.000 2.019 407 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 407 A C 2.188 179.781 177.584 0.015 0.000 1.164 407 A CA 1.723 53.769 52.037 0.015 0.000 0.644 407 A CB -0.534 18.473 19.000 0.011 0.000 0.805 407 A HN 0.598 nan 8.150 nan 0.000 0.449 408 A N -1.464 121.370 122.820 0.023 0.000 2.238 408 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 408 A C 1.656 179.257 177.584 0.029 0.000 1.177 408 A CA 1.034 53.086 52.037 0.025 0.000 0.804 408 A CB -1.103 17.917 19.000 0.032 0.000 0.823 408 A HN 1.867 nan 8.150 nan 0.000 0.482 409 G N -0.770 108.048 108.800 0.030 0.000 2.221 409 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.265 409 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.265 409 G C 0.478 175.402 174.900 0.041 0.000 1.041 409 G CA 0.484 45.603 45.100 0.032 0.000 0.807 409 G HN 0.541 nan 8.290 nan 0.000 0.502 410 L N -0.978 120.274 121.223 0.049 0.000 2.607 410 L HA 0.346 4.686 4.340 -0.000 0.000 0.228 410 L C 1.409 178.319 176.870 0.067 0.000 1.123 410 L CA -0.607 54.269 54.840 0.059 0.000 0.890 410 L CB 0.038 42.137 42.059 0.066 0.000 1.103 410 L HN 0.273 nan 8.230 nan 0.000 0.468 411 L N 1.343 122.603 121.223 0.062 0.000 2.559 411 L HA -0.037 4.303 4.340 -0.000 0.000 0.274 411 L C 0.618 177.527 176.870 0.064 0.000 1.205 411 L CA 0.989 55.868 54.840 0.064 0.000 0.907 411 L CB -0.234 41.859 42.059 0.057 0.000 1.153 411 L HN 0.222 nan 8.230 nan 0.000 0.490 412 D N 2.457 122.901 120.400 0.073 0.000 3.059 412 D HA -0.309 4.331 4.640 -0.000 0.000 0.213 412 D C 1.464 177.814 176.300 0.084 0.000 1.144 412 D CA 1.225 55.274 54.000 0.080 0.000 0.975 412 D CB -1.048 39.792 40.800 0.067 0.000 1.125 412 D HN 0.574 nan 8.370 nan 0.000 0.412 413 I N 1.275 121.894 120.570 0.082 0.000 2.236 413 I HA -0.254 3.916 4.170 -0.000 0.000 0.249 413 I C 1.541 177.710 176.117 0.086 0.000 1.102 413 I CA 1.788 63.134 61.300 0.077 0.000 1.365 413 I CB -0.033 38.011 38.000 0.073 0.000 1.051 413 I HN 0.066 nan 8.210 nan 0.000 0.420 414 N N 0.567 119.332 118.700 0.107 0.000 2.336 414 N HA 0.217 4.957 4.740 -0.000 0.000 0.189 414 N C 0.354 175.943 175.510 0.132 0.000 1.113 414 N CA 0.653 53.774 53.050 0.118 0.000 0.858 414 N CB 0.017 38.590 38.487 0.143 0.000 0.970 414 N HN 0.399 nan 8.380 nan 0.000 0.471 415 A N 0.000 122.893 122.820 0.122 0.000 2.254 415 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 415 A CA 0.000 52.112 52.037 0.125 0.000 0.836 415 A CB 0.000 19.074 19.000 0.124 0.000 0.831 415 A HN 0.000 nan 8.150 nan 0.000 0.486