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_A 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 0.000 176.724 176.870 -0.244 0.000 1.165 3 L CA 0.000 54.686 54.840 -0.257 0.000 0.813 3 L CB 0.000 41.979 42.059 -0.134 0.000 0.961 4 K N 0.749 121.118 120.400 -0.052 0.000 2.347 4 K HA 0.261 4.581 4.320 -0.000 0.000 0.262 4 K C -0.744 175.995 176.600 0.231 0.000 1.052 4 K CA -0.423 55.883 56.287 0.030 0.000 0.946 4 K CB 0.915 33.460 32.500 0.075 0.000 1.220 4 K HN 0.239 nan 8.250 nan 0.000 0.450 5 W N 1.199 122.370 121.300 -0.215 0.000 3.033 5 W HA 0.203 4.863 4.660 -0.000 0.000 0.250 5 W C 0.189 176.693 176.519 -0.025 0.000 1.105 5 W CA -0.538 56.655 57.345 -0.252 0.000 1.655 5 W CB -0.292 28.786 29.460 -0.638 0.000 1.001 5 W HN 0.299 nan 8.180 nan 0.000 0.653 6 F N 2.915 122.950 119.950 0.142 0.000 2.623 6 F HA -0.043 4.484 4.527 -0.000 0.000 0.383 6 F C 1.214 177.133 175.800 0.198 0.000 1.077 6 F CA 0.458 58.529 58.000 0.118 0.000 1.268 6 F CB -0.955 37.951 39.000 -0.157 0.000 1.053 6 F HN 0.177 nan 8.300 nan 0.000 0.571 7 N N -1.086 117.890 118.700 0.460 0.000 2.741 7 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 7 N C -0.536 175.123 175.510 0.249 0.000 1.115 7 N CA 0.753 53.993 53.050 0.317 0.000 0.724 7 N CB -1.204 37.464 38.487 0.302 0.000 1.090 7 N HN 0.704 nan 8.380 nan 0.000 0.558 8 T N -2.587 112.124 114.554 0.261 0.000 2.824 8 T HA 0.565 4.914 4.350 -0.000 0.000 0.280 8 T C 1.180 175.979 174.700 0.165 0.000 0.995 8 T CA -1.012 61.203 62.100 0.192 0.000 1.009 8 T CB 1.848 70.827 68.868 0.184 0.000 0.955 8 T HN 0.096 nan 8.240 nan 0.000 0.452 9 L N 2.186 123.478 121.223 0.115 0.000 2.083 9 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 9 L C 3.092 180.003 176.870 0.069 0.000 1.083 9 L CA 1.548 56.440 54.840 0.085 0.000 0.752 9 L CB -0.695 41.402 42.059 0.064 0.000 0.899 9 L HN 0.934 nan 8.230 nan 0.000 0.433 10 S N -1.087 114.651 115.700 0.064 0.000 2.359 10 S HA -0.313 4.157 4.470 -0.000 0.000 0.224 10 S C 1.953 176.574 174.600 0.035 0.000 1.035 10 S CA 1.526 59.746 58.200 0.034 0.000 1.018 10 S CB -0.702 62.504 63.200 0.010 0.000 0.876 10 S HN 0.507 nan 8.310 nan 0.000 0.448 11 H N 2.735 121.764 119.070 -0.069 0.000 2.293 11 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 11 H C 1.907 177.260 175.328 0.042 0.000 1.082 11 H CA 2.090 58.064 56.048 -0.125 0.000 1.308 11 H CB -0.751 28.947 29.762 -0.107 0.000 1.375 11 H HN 0.344 nan 8.280 nan 0.000 0.495 12 N N 0.355 119.060 118.700 0.008 0.000 2.205 12 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 12 N C 1.900 177.383 175.510 -0.044 0.000 1.015 12 N CA 0.986 54.018 53.050 -0.031 0.000 0.862 12 N CB -0.210 38.315 38.487 0.063 0.000 0.986 12 N HN 0.411 nan 8.380 nan 0.000 0.429 13 R N -1.132 119.359 120.500 -0.016 0.000 2.092 13 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 13 R C 1.910 178.171 176.300 -0.065 0.000 1.119 13 R CA 0.945 57.029 56.100 -0.027 0.000 0.970 13 R CB -0.304 29.993 30.300 -0.004 0.000 0.864 13 R HN 0.349 nan 8.270 nan 0.000 0.440 14 W N 1.552 122.717 121.300 -0.226 0.000 2.355 14 W HA -0.148 4.512 4.660 -0.000 0.000 0.309 14 W C 1.646 177.997 176.519 -0.279 0.000 1.206 14 W CA 1.317 58.500 57.345 -0.269 0.000 1.284 14 W CB -0.316 28.915 29.460 -0.382 0.000 1.145 14 W HN -0.059 nan 8.180 nan 0.000 0.502 15 L N 0.282 121.440 121.223 -0.107 0.000 2.043 15 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 15 L C 2.505 179.244 176.870 -0.217 0.000 1.075 15 L CA 2.144 56.904 54.840 -0.132 0.000 0.752 15 L CB -1.150 40.883 42.059 -0.044 0.000 0.891 15 L HN 0.133 nan 8.230 nan 0.000 0.432 16 E N -0.011 120.086 120.200 -0.172 0.000 2.077 16 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 16 E C 2.218 178.692 176.600 -0.210 0.000 0.989 16 E CA 1.240 57.552 56.400 -0.148 0.000 0.800 16 E CB 0.034 29.690 29.700 -0.074 0.000 0.746 16 E HN 0.486 nan 8.360 nan 0.000 0.452 17 Q N 0.069 119.704 119.800 -0.275 0.000 2.096 17 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 17 Q C 2.090 177.881 176.000 -0.349 0.000 0.982 17 Q CA 1.774 57.404 55.803 -0.289 0.000 0.850 17 Q CB -0.082 28.456 28.738 -0.333 0.000 0.901 17 Q HN 0.177 nan 8.270 nan 0.000 0.422 18 E N -0.048 119.818 120.200 -0.557 0.000 2.150 18 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 18 E C 1.705 178.134 176.600 -0.286 0.000 0.985 18 E CA 1.686 57.815 56.400 -0.452 0.000 0.814 18 E CB -0.202 29.108 29.700 -0.650 0.000 0.752 18 E HN 0.214 nan 8.360 nan 0.000 0.466 19 T N 0.967 115.324 114.554 -0.328 0.000 2.720 19 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 19 T C 1.218 175.588 174.700 -0.549 0.000 1.037 19 T CA 1.459 63.269 62.100 -0.485 0.000 1.144 19 T CB -0.395 68.184 68.868 -0.482 0.000 0.864 19 T HN 0.226 nan 8.240 nan 0.000 0.444 20 D N 0.517 120.765 120.400 -0.254 0.000 2.144 20 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 20 D C 2.278 178.588 176.300 0.017 0.000 0.984 20 D CA 0.767 54.754 54.000 -0.021 0.000 0.834 20 D CB -0.234 40.587 40.800 0.035 0.000 0.955 20 D HN 0.285 nan 8.370 nan 0.000 0.465 21 R N 0.283 120.757 120.500 -0.044 0.000 2.120 21 R HA -0.097 4.242 4.340 -0.000 0.000 0.234 21 R C 2.035 178.367 176.300 0.052 0.000 1.123 21 R CA 0.693 56.806 56.100 0.022 0.000 0.975 21 R CB 0.054 30.358 30.300 0.006 0.000 0.866 21 R HN 0.106 nan 8.270 nan 0.000 0.446 22 I N -0.063 120.478 120.570 -0.049 0.000 2.333 22 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 22 I C 1.826 178.026 176.117 0.139 0.000 1.106 22 I CA 0.958 62.234 61.300 -0.040 0.000 1.411 22 I CB -1.006 36.852 38.000 -0.236 0.000 1.082 22 I HN 0.066 nan 8.210 nan 0.000 0.420 23 F N 2.005 121.995 119.950 0.067 0.000 2.095 23 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 23 F C 2.394 178.328 175.800 0.223 0.000 1.104 23 F CA 1.186 59.268 58.000 0.137 0.000 1.232 23 F CB -1.545 37.532 39.000 0.127 0.000 0.987 23 F HN 0.176 nan 8.300 nan 0.000 0.475 24 N N -0.211 118.706 118.700 0.362 0.000 2.094 24 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 24 N C 1.821 177.466 175.510 0.225 0.000 1.023 24 N CA 1.246 54.438 53.050 0.236 0.000 0.857 24 N CB -0.985 37.606 38.487 0.174 0.000 1.013 24 N HN 0.221 nan 8.380 nan 0.000 0.426 25 F N 1.063 121.079 119.950 0.111 0.000 2.069 25 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 25 F C 2.265 178.126 175.800 0.101 0.000 1.113 25 F CA 1.840 59.887 58.000 0.078 0.000 1.214 25 F CB -0.755 38.270 39.000 0.042 0.000 0.978 25 F HN 0.077 nan 8.300 nan 0.000 0.474 26 G N -0.176 108.809 108.800 0.308 0.000 2.470 26 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 26 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 26 G C 1.696 176.701 174.900 0.175 0.000 1.121 26 G CA 0.741 45.983 45.100 0.238 0.000 0.766 26 G HN 0.404 nan 8.290 nan 0.000 0.553 27 K N 0.568 121.048 120.400 0.133 0.000 2.113 27 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 27 K C 1.825 178.381 176.600 -0.072 0.000 1.047 27 K CA 1.516 57.782 56.287 -0.034 0.000 0.928 27 K CB -0.199 32.273 32.500 -0.045 0.000 0.716 27 K HN 0.248 nan 8.250 nan 0.000 0.446 28 N N 0.076 118.714 118.700 -0.103 0.000 2.571 28 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 28 N C 0.919 176.375 175.510 -0.089 0.000 1.154 28 N CA 0.693 53.667 53.050 -0.126 0.000 0.907 28 N CB 0.187 38.563 38.487 -0.186 0.000 0.977 28 N HN 0.279 nan 8.380 nan 0.000 0.449 29 A N -0.248 122.565 122.820 -0.011 0.000 2.206 29 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 29 A C 0.508 178.099 177.584 0.010 0.000 1.158 29 A CA -0.044 52.036 52.037 0.072 0.000 0.761 29 A CB -0.038 19.088 19.000 0.210 0.000 0.801 29 A HN 0.024 nan 8.150 nan 0.000 0.473 30 V N 1.624 121.446 119.914 -0.153 0.000 2.493 30 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 30 V C 0.369 176.270 176.094 -0.323 0.000 1.016 30 V CA 0.487 62.492 62.300 -0.493 0.000 1.097 30 V CB 0.041 31.516 31.823 -0.579 0.000 0.947 30 V HN 0.466 nan 8.190 nan 0.000 0.479 31 V N 3.176 122.919 119.914 -0.286 0.000 3.130 31 V HA 0.562 4.681 4.120 -0.000 0.000 0.310 31 V C -2.247 173.839 176.094 -0.014 0.000 1.158 31 V CA -2.082 60.151 62.300 -0.112 0.000 1.029 31 V CB 1.782 33.572 31.823 -0.054 0.000 1.057 31 V HN 0.464 nan 8.190 nan 0.000 0.436 32 P HA -0.122 nan 4.420 nan 0.000 0.216 32 P C 1.347 178.626 177.300 -0.035 0.000 1.150 32 P CA 2.545 65.650 63.100 0.009 0.000 0.843 32 P CB -0.009 31.681 31.700 -0.016 0.000 0.787 33 T N -5.710 108.820 114.554 -0.039 0.000 3.107 33 T HA 0.506 4.856 4.350 -0.000 0.000 0.249 33 T C 0.990 175.641 174.700 -0.083 0.000 1.096 33 T CA 0.349 62.416 62.100 -0.056 0.000 1.012 33 T CB 0.160 69.019 68.868 -0.015 0.000 0.977 33 T HN 0.267 nan 8.240 nan 0.000 0.527 34 G N 1.052 109.794 108.800 -0.097 0.000 2.350 34 G HA2 0.272 4.232 3.960 -0.000 0.000 0.085 34 G HA3 0.272 4.232 3.960 -0.000 0.000 0.085 34 G C -1.721 173.014 174.900 -0.276 0.000 1.159 34 G CA -1.007 44.020 45.100 -0.122 0.000 1.146 34 G HN 0.250 nan 8.290 nan 0.000 0.449 35 F N 2.115 122.099 119.950 0.056 0.000 2.482 35 F HA 0.664 5.191 4.527 -0.000 0.000 0.331 35 F C 1.032 176.824 175.800 -0.014 0.000 1.115 35 F CA 0.146 58.147 58.000 0.002 0.000 0.955 35 F CB 2.135 41.113 39.000 -0.038 0.000 1.136 35 F HN 0.702 nan 8.300 nan 0.000 0.452 36 G N 1.141 110.024 108.800 0.138 0.000 2.563 36 G HA2 0.068 4.028 3.960 -0.000 0.000 0.283 36 G HA3 0.068 4.028 3.960 -0.000 0.000 0.283 36 G C -1.590 173.414 174.900 0.173 0.000 1.309 36 G CA -0.447 44.741 45.100 0.147 0.000 1.022 36 G HN 0.677 nan 8.290 nan 0.000 0.501 37 W N 1.375 122.680 121.300 0.009 0.000 2.308 37 W HA 0.485 5.145 4.660 -0.000 0.000 0.311 37 W C -0.729 175.802 176.519 0.020 0.000 1.088 37 W CA -0.920 56.419 57.345 -0.009 0.000 1.309 37 W CB 0.219 29.684 29.460 0.010 0.000 1.229 37 W HN 0.166 nan 8.180 nan 0.000 0.427 38 L N 6.077 127.405 121.223 0.175 0.000 2.397 38 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 38 L C 1.219 178.278 176.870 0.314 0.000 1.148 38 L CA -0.108 54.837 54.840 0.174 0.000 0.825 38 L CB 0.383 42.469 42.059 0.047 0.000 1.117 38 L HN 0.449 nan 8.230 nan 0.000 0.456 39 G N 1.264 110.225 108.800 0.268 0.000 2.532 39 G HA2 0.127 4.086 3.960 -0.000 0.000 0.291 39 G HA3 0.127 4.086 3.960 -0.000 0.000 0.291 39 G C 0.466 175.559 174.900 0.321 0.000 1.349 39 G CA -0.511 44.767 45.100 0.297 0.000 1.038 39 G HN 0.791 nan 8.290 nan 0.000 0.518 40 N N -0.938 117.943 118.700 0.301 0.000 2.364 40 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 40 N C 1.114 176.781 175.510 0.263 0.000 1.022 40 N CA 0.666 53.904 53.050 0.312 0.000 0.883 40 N CB 0.102 38.818 38.487 0.382 0.000 0.965 40 N HN 0.126 nan 8.380 nan 0.000 0.438 41 K N -0.597 119.945 120.400 0.238 0.000 2.373 41 K HA 0.235 4.555 4.320 -0.000 0.000 0.202 41 K C 0.601 177.306 176.600 0.174 0.000 1.025 41 K CA 0.006 56.411 56.287 0.198 0.000 1.115 41 K CB 0.826 33.409 32.500 0.139 0.000 0.858 41 K HN 0.122 nan 8.250 nan 0.000 0.525 42 G N 1.308 110.215 108.800 0.177 0.000 2.143 42 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.249 42 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.249 42 G C -0.105 174.677 174.900 -0.197 0.000 0.981 42 G CA 0.443 45.367 45.100 -0.293 0.000 0.665 42 G HN 0.316 nan 8.290 nan 0.000 0.528 43 Q N 0.688 120.476 119.800 -0.021 0.000 2.260 43 Q HA 0.608 4.948 4.340 -0.000 0.000 0.242 43 Q C 0.253 176.271 176.000 0.030 0.000 0.932 43 Q CA -0.937 54.864 55.803 -0.003 0.000 0.891 43 Q CB 1.144 29.903 28.738 0.035 0.000 1.222 43 Q HN 0.501 nan 8.270 nan 0.000 0.453 44 I N 1.967 122.551 120.570 0.023 0.000 2.452 44 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 44 I C 0.400 176.564 176.117 0.079 0.000 1.079 44 I CA -0.149 61.187 61.300 0.060 0.000 1.387 44 I CB 0.404 38.423 38.000 0.031 0.000 1.404 44 I HN 0.348 nan 8.210 nan 0.000 0.522 45 K N 6.908 127.384 120.400 0.127 0.000 2.184 45 K HA 0.139 4.459 4.320 -0.000 0.000 0.259 45 K C 0.707 177.331 176.600 0.039 0.000 1.119 45 K CA -0.152 56.177 56.287 0.069 0.000 0.991 45 K CB 0.495 33.024 32.500 0.048 0.000 1.522 45 K HN 0.536 nan 8.250 nan 0.000 0.405 46 E N 1.554 121.770 120.200 0.027 0.000 2.147 46 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 46 E C 0.079 176.678 176.600 -0.002 0.000 1.005 46 E CA 1.342 57.753 56.400 0.018 0.000 0.810 46 E CB 0.028 29.732 29.700 0.007 0.000 0.736 46 E HN 0.560 nan 8.360 nan 0.000 0.460 50 T N 1.235 115.824 114.554 0.058 0.000 2.770 50 T HA 0.567 4.916 4.350 -0.000 0.000 0.297 50 T C -0.695 174.010 174.700 0.008 0.000 0.997 50 T CA -0.109 62.035 62.100 0.073 0.000 0.949 50 T CB 0.530 69.419 68.868 0.035 0.000 0.941 50 T HN 0.446 nan 8.240 nan 0.000 0.457 51 H N 1.716 120.789 119.070 0.005 0.000 2.481 51 H HA 0.322 4.878 4.556 -0.000 0.000 0.339 51 H C 0.982 176.242 175.328 -0.115 0.000 1.131 51 H CA -0.911 55.117 56.048 -0.032 0.000 1.301 51 H CB 1.169 30.811 29.762 -0.200 0.000 1.476 51 H HN 0.362 nan 8.280 nan 0.000 0.529 52 L N 3.236 124.508 121.223 0.082 0.000 1.994 52 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 52 L C 2.013 178.832 176.870 -0.084 0.000 1.071 52 L CA 1.442 56.271 54.840 -0.019 0.000 0.745 52 L CB -0.636 41.421 42.059 -0.004 0.000 0.892 52 L HN 0.825 nan 8.230 nan 0.000 0.431 53 W N -0.075 121.140 121.300 -0.142 0.000 2.363 53 W HA -0.174 4.486 4.660 -0.000 0.000 0.296 53 W C 2.026 178.317 176.519 -0.380 0.000 1.212 53 W CA 1.203 58.367 57.345 -0.302 0.000 1.260 53 W CB -1.362 27.937 29.460 -0.268 0.000 1.131 53 W HN 0.215 nan 8.180 nan 0.000 0.530 54 I N 1.430 121.452 120.570 -0.914 0.000 2.286 54 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 54 I C 2.556 178.419 176.117 -0.424 0.000 1.104 54 I CA 1.895 62.681 61.300 -0.856 0.000 1.397 54 I CB -0.889 36.563 38.000 -0.913 0.000 1.072 54 I HN -0.109 nan 8.210 nan 0.000 0.417 55 T N 0.879 115.301 114.554 -0.221 0.000 2.777 55 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 55 T C 2.079 176.698 174.700 -0.135 0.000 1.040 55 T CA 1.443 63.546 62.100 0.005 0.000 1.141 55 T CB -0.235 68.677 68.868 0.072 0.000 0.868 55 T HN 0.451 nan 8.240 nan 0.000 0.444 56 A N 1.784 124.470 122.820 -0.223 0.000 1.877 56 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 56 A C 1.615 179.061 177.584 -0.231 0.000 1.186 56 A CA 0.848 52.751 52.037 -0.224 0.000 0.620 56 A CB -0.370 18.497 19.000 -0.222 0.000 0.822 56 A HN 0.390 nan 8.150 nan 0.000 0.443 60 H N 0.357 119.349 119.070 -0.130 0.000 2.293 60 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 60 H C 1.812 177.084 175.328 -0.092 0.000 1.082 60 H CA 3.159 59.163 56.048 -0.073 0.000 1.308 60 H CB -0.299 29.443 29.762 -0.033 0.000 1.375 60 H HN 0.124 nan 8.280 nan 0.000 0.495 61 V N 0.168 119.880 119.914 -0.337 0.000 2.282 61 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 61 V C 1.996 177.727 176.094 -0.604 0.000 1.057 61 V CA 2.215 64.224 62.300 -0.486 0.000 1.032 61 V CB -0.808 30.708 31.823 -0.512 0.000 0.645 61 V HN 0.509 nan 8.190 nan 0.000 0.447 62 Y N 0.118 120.269 120.300 -0.249 0.000 2.561 62 Y HA -0.036 4.514 4.550 -0.000 0.000 0.291 62 Y C 2.629 178.407 175.900 -0.204 0.000 1.141 62 Y CA 0.822 58.758 58.100 -0.274 0.000 1.303 62 Y CB -0.478 37.859 38.460 -0.205 0.000 1.015 62 Y HN 0.172 nan 8.280 nan 0.000 0.547 63 S N -0.809 114.834 115.700 -0.096 0.000 2.387 63 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 63 S C 2.237 176.785 174.600 -0.086 0.000 1.026 63 S CA 1.161 59.335 58.200 -0.043 0.000 0.972 63 S CB -0.494 62.680 63.200 -0.043 0.000 0.814 63 S HN 0.227 nan 8.310 nan 0.000 0.477 64 V N 2.193 121.995 119.914 -0.186 0.000 2.270 64 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 64 V C 2.706 178.738 176.094 -0.103 0.000 1.043 64 V CA 1.736 63.965 62.300 -0.118 0.000 1.014 64 V CB -1.243 30.515 31.823 -0.108 0.000 0.645 64 V HN 0.529 nan 8.190 nan 0.000 0.447 65 A N 0.021 122.647 122.820 -0.323 0.000 1.917 65 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 65 A C 2.421 179.880 177.584 -0.209 0.000 1.182 65 A CA 2.399 54.089 52.037 -0.578 0.000 0.633 65 A CB -0.855 17.386 19.000 -1.265 0.000 0.819 65 A HN 0.603 nan 8.150 nan 0.000 0.448 66 A N -0.543 122.219 122.820 -0.096 0.000 1.877 66 A HA 0.057 4.376 4.320 -0.000 0.000 0.216 66 A C 1.858 179.441 177.584 -0.002 0.000 1.186 66 A CA 1.475 53.518 52.037 0.009 0.000 0.620 66 A CB -0.852 18.226 19.000 0.129 0.000 0.822 66 A HN 0.450 nan 8.150 nan 0.000 0.443 70 R N 2.332 122.833 120.500 0.002 0.000 2.207 70 R HA 0.510 4.849 4.340 -0.000 0.000 0.334 70 R C -2.223 174.077 176.300 0.000 0.000 1.013 70 R CA -2.119 53.984 56.100 0.005 0.000 0.858 70 R CB 0.803 31.091 30.300 -0.021 0.000 1.094 70 R HN 0.128 nan 8.270 nan 0.000 0.457 71 P HA 0.084 nan 4.420 nan 0.000 0.267 71 P C 0.605 177.905 177.300 -0.001 0.000 1.200 71 P CA 0.495 63.601 63.100 0.010 0.000 0.772 71 P CB 0.947 32.652 31.700 0.008 0.000 0.855 72 G N 1.858 110.661 108.800 0.005 0.000 2.336 72 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.233 72 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.233 72 G C 1.224 176.083 174.900 -0.068 0.000 1.053 72 G CA 0.765 45.843 45.100 -0.036 0.000 0.625 72 G HN 0.704 nan 8.290 nan 0.000 0.511 73 A N -0.225 122.570 122.820 -0.040 0.000 1.883 73 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 73 A C 2.035 179.653 177.584 0.056 0.000 1.186 73 A CA 2.376 54.397 52.037 -0.026 0.000 0.624 73 A CB -0.688 18.303 19.000 -0.015 0.000 0.822 73 A HN 1.277 nan 8.150 nan 0.000 0.444 74 Y N 0.777 121.066 120.300 -0.019 0.000 2.256 74 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 74 Y C 2.027 177.953 175.900 0.044 0.000 1.155 74 Y CA 1.751 59.867 58.100 0.026 0.000 1.203 74 Y CB -0.206 38.272 38.460 0.030 0.000 0.980 74 Y HN 0.381 nan 8.280 nan 0.000 0.530 75 D N -0.179 120.221 120.400 0.000 0.000 2.144 75 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 75 D C 2.189 178.438 176.300 -0.085 0.000 0.978 75 D CA 1.168 55.128 54.000 -0.067 0.000 0.833 75 D CB -0.132 40.647 40.800 -0.035 0.000 0.961 75 D HN 0.419 nan 8.370 nan 0.000 0.470 76 L N -0.149 121.015 121.223 -0.098 0.000 2.141 76 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 76 L C 2.567 179.499 176.870 0.103 0.000 1.094 76 L CA 0.322 55.140 54.840 -0.037 0.000 0.763 76 L CB -0.189 41.678 42.059 -0.320 0.000 0.908 76 L HN -0.063 nan 8.230 nan 0.000 0.437 77 V N 0.178 120.086 119.914 -0.010 0.000 2.295 77 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 77 V C 2.186 178.155 176.094 -0.208 0.000 1.049 77 V CA 2.271 64.530 62.300 -0.069 0.000 1.024 77 V CB -0.430 31.327 31.823 -0.110 0.000 0.648 77 V HN 0.493 nan 8.190 nan 0.000 0.447 78 D N -0.945 119.276 120.400 -0.299 0.000 2.104 78 D HA -0.267 4.372 4.640 -0.000 0.000 0.194 78 D C 2.202 178.417 176.300 -0.142 0.000 0.994 78 D CA 1.615 55.444 54.000 -0.285 0.000 0.830 78 D CB -0.245 40.474 40.800 -0.135 0.000 0.959 78 D HN 0.576 nan 8.370 nan 0.000 0.452 79 H N -0.400 118.586 119.070 -0.141 0.000 2.352 79 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 79 H C 2.028 177.299 175.328 -0.094 0.000 1.097 79 H CA 1.924 57.891 56.048 -0.135 0.000 1.311 79 H CB -0.495 29.153 29.762 -0.190 0.000 1.377 79 H HN 0.302 nan 8.280 nan 0.000 0.504 80 G N 1.003 109.874 108.800 0.119 0.000 2.418 80 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 80 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 80 G C 2.056 176.931 174.900 -0.042 0.000 1.158 80 G CA 0.869 46.073 45.100 0.174 0.000 0.771 80 G HN 0.427 nan 8.290 nan 0.000 0.545 81 I N 0.238 120.730 120.570 -0.129 0.000 2.226 81 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 81 I C 2.807 178.859 176.117 -0.108 0.000 1.100 81 I CA 1.155 62.367 61.300 -0.147 0.000 1.374 81 I CB -0.144 37.674 38.000 -0.302 0.000 1.057 81 I HN 0.120 nan 8.210 nan 0.000 0.413 82 K N 1.045 121.354 120.400 -0.152 0.000 2.097 82 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 82 K C 1.236 177.754 176.600 -0.137 0.000 1.049 82 K CA 0.914 57.120 56.287 -0.134 0.000 0.933 82 K CB -0.214 32.187 32.500 -0.165 0.000 0.717 82 K HN 0.286 nan 8.250 nan 0.000 0.442 86 G N -0.290 108.545 108.800 0.058 0.000 3.286 86 G HA2 0.632 4.592 3.960 -0.000 0.000 0.166 86 G HA3 0.632 4.592 3.960 -0.000 0.000 0.166 86 G C 0.995 175.947 174.900 0.086 0.000 1.155 86 G CA 0.127 45.247 45.100 0.034 0.000 0.871 86 G HN 0.116 nan 8.290 nan 0.000 0.637 87 A N -0.537 122.329 122.820 0.077 0.000 1.948 87 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 87 A C 2.405 180.138 177.584 0.249 0.000 1.177 87 A CA 1.645 53.756 52.037 0.123 0.000 0.636 87 A CB -0.632 18.405 19.000 0.062 0.000 0.815 87 A HN 0.383 nan 8.150 nan 0.000 0.449 88 L N -1.270 120.101 121.223 0.246 0.000 2.201 88 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 88 L C 1.663 178.795 176.870 0.437 0.000 1.105 88 L CA 0.403 55.461 54.840 0.364 0.000 0.775 88 L CB -0.164 42.054 42.059 0.266 0.000 0.913 88 L HN 0.346 nan 8.230 nan 0.000 0.440 89 R N 1.106 121.789 120.500 0.305 0.000 2.267 89 R HA -0.002 4.337 4.340 -0.000 0.000 0.319 89 R C -0.339 175.823 176.300 -0.231 0.000 1.067 89 R CA -0.389 55.683 56.100 -0.047 0.000 0.936 89 R CB 0.478 30.713 30.300 -0.107 0.000 1.006 89 R HN -0.093 nan 8.270 nan 0.000 0.452 90 D N 4.445 124.493 120.400 -0.586 0.000 2.398 90 D HA 0.000 4.640 4.640 -0.000 0.000 0.250 90 D C -0.005 176.165 176.300 -0.218 0.000 1.287 90 D CA 0.272 53.912 54.000 -0.599 0.000 0.992 90 D CB 0.724 41.137 40.800 -0.646 0.000 1.071 90 D HN 0.507 nan 8.370 nan 0.000 0.514 91 K N 2.615 122.952 120.400 -0.106 0.000 2.525 91 K HA -0.058 4.261 4.320 -0.000 0.000 0.192 91 K C 1.528 178.066 176.600 -0.103 0.000 1.029 91 K CA 0.334 56.560 56.287 -0.100 0.000 1.029 91 K CB 0.631 33.089 32.500 -0.070 0.000 0.814 91 K HN 0.274 nan 8.250 nan 0.000 0.503 92 K N -0.471 119.846 120.400 -0.138 0.000 2.286 92 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 92 K C 0.851 177.249 176.600 -0.336 0.000 1.078 92 K CA 0.488 56.600 56.287 -0.291 0.000 0.957 92 K CB 0.293 32.517 32.500 -0.460 0.000 1.018 92 K HN -0.005 nan 8.250 nan 0.000 0.484 93 Y N 0.155 120.464 120.300 0.016 0.000 2.458 93 Y HA 0.344 4.894 4.550 -0.000 0.000 0.254 93 Y C 0.626 176.598 175.900 0.121 0.000 1.120 93 Y CA 0.307 58.440 58.100 0.055 0.000 1.282 93 Y CB 1.266 39.737 38.460 0.019 0.000 1.109 93 Y HN 0.317 nan 8.280 nan 0.000 0.526 94 G N -0.618 108.289 108.800 0.179 0.000 2.663 94 G HA2 0.393 4.353 3.960 -0.000 0.000 0.686 94 G HA3 0.393 4.353 3.960 -0.000 0.000 0.686 94 G C 0.132 175.142 174.900 0.183 0.000 1.246 94 G CA -0.606 44.600 45.100 0.176 0.000 0.795 94 G HN 1.027 nan 8.290 nan 0.000 0.627 95 G N -0.227 108.548 108.800 -0.041 0.000 2.593 95 G HA2 0.095 4.055 3.960 -0.000 0.000 0.237 95 G HA3 0.095 4.055 3.960 -0.000 0.000 0.237 95 G C 0.007 174.687 174.900 -0.367 0.000 1.312 95 G CA 0.475 45.559 45.100 -0.026 0.000 0.896 95 G HN 1.842 nan 8.290 nan 0.000 0.574 96 W N -0.826 120.644 121.300 0.282 0.000 2.998 96 W HA 0.535 5.195 4.660 -0.000 0.000 0.335 96 W C -0.656 175.851 176.519 -0.021 0.000 1.110 96 W CA -1.116 56.204 57.345 -0.040 0.000 1.230 96 W CB 1.287 30.688 29.460 -0.097 0.000 1.405 96 W HN 0.519 nan 8.180 nan 0.000 0.493 97 Y N 1.021 121.501 120.300 0.300 0.000 2.578 97 Y HA 0.096 4.646 4.550 -0.000 0.000 0.339 97 Y C 1.478 177.479 175.900 0.169 0.000 1.231 97 Y CA 0.793 59.005 58.100 0.188 0.000 1.461 97 Y CB 0.235 38.768 38.460 0.120 0.000 1.323 97 Y HN 0.567 nan 8.280 nan 0.000 0.590 98 A N 1.264 124.267 122.820 0.304 0.000 1.930 98 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 98 A C 0.736 178.408 177.584 0.147 0.000 1.175 98 A CA 1.473 53.642 52.037 0.219 0.000 0.627 98 A CB -0.291 18.833 19.000 0.206 0.000 0.815 98 A HN 0.722 nan 8.150 nan 0.000 0.443 99 C N -1.207 118.140 119.300 0.079 0.000 3.090 99 C HA 0.591 5.051 4.460 -0.000 0.000 0.347 99 C C -0.923 174.034 174.990 -0.056 0.000 1.147 99 C CA -0.180 58.778 59.018 -0.099 0.000 1.305 99 C CB 0.847 28.377 27.740 -0.350 0.000 1.692 99 C HN 1.136 nan 8.230 nan 0.000 0.506 100 V N 3.354 123.232 119.914 -0.060 0.000 3.181 100 V HA 0.930 5.050 4.120 -0.000 0.000 0.308 100 V C -1.099 174.969 176.094 -0.043 0.000 1.214 100 V CA -0.459 61.810 62.300 -0.050 0.000 1.053 100 V CB 2.119 33.942 31.823 -0.001 0.000 1.069 100 V HN 1.212 nan 8.190 nan 0.000 0.441 101 N N -1.292 117.383 118.700 -0.041 0.000 3.157 101 N HA 0.455 5.195 4.740 -0.000 0.000 0.291 101 N C 0.011 175.506 175.510 -0.026 0.000 1.515 101 N CA -0.269 52.765 53.050 -0.027 0.000 0.807 101 N CB 0.410 38.880 38.487 -0.029 0.000 1.672 101 N HN 0.526 nan 8.380 nan 0.000 0.592 102 D N -0.689 119.699 120.400 -0.021 0.000 2.309 102 D HA -0.096 4.543 4.640 -0.000 0.000 0.212 102 D C 0.762 177.046 176.300 -0.025 0.000 0.968 102 D CA 1.390 55.377 54.000 -0.021 0.000 0.882 102 D CB 0.132 40.921 40.800 -0.018 0.000 0.918 102 D HN 0.484 nan 8.370 nan 0.000 0.503 103 Q N -0.193 119.589 119.800 -0.030 0.000 2.204 103 Q HA 0.280 4.620 4.340 -0.000 0.000 0.198 103 Q C 1.197 177.170 176.000 -0.044 0.000 0.946 103 Q CA 0.671 56.455 55.803 -0.033 0.000 0.859 103 Q CB 0.731 29.450 28.738 -0.032 0.000 0.946 103 Q HN 0.246 nan 8.270 nan 0.000 0.474 104 G N -1.445 107.321 108.800 -0.058 0.000 2.392 104 G HA2 0.266 4.225 3.960 -0.000 0.000 0.260 104 G HA3 0.266 4.225 3.960 -0.000 0.000 0.260 104 G C -1.652 173.172 174.900 -0.127 0.000 1.226 104 G CA -0.662 44.386 45.100 -0.087 0.000 0.913 104 G HN -0.151 nan 8.290 nan 0.000 0.483 105 V N 1.472 121.264 119.914 -0.203 0.000 2.432 105 V HA 0.335 4.455 4.120 -0.000 0.000 0.271 105 V C 1.259 177.248 176.094 -0.175 0.000 1.046 105 V CA -0.179 61.945 62.300 -0.293 0.000 0.945 105 V CB 0.998 32.472 31.823 -0.582 0.000 0.992 105 V HN 0.604 nan 8.190 nan 0.000 0.471 106 V N 2.370 122.209 119.914 -0.125 0.000 2.685 106 V HA 0.128 4.248 4.120 -0.000 0.000 0.244 106 V C 0.578 176.642 176.094 -0.050 0.000 1.054 106 V CA 1.093 63.345 62.300 -0.079 0.000 1.076 106 V CB 0.042 31.820 31.823 -0.075 0.000 0.725 106 V HN 0.936 nan 8.190 nan 0.000 0.467 107 D N -0.530 119.851 120.400 -0.031 0.000 2.476 107 D HA 0.494 5.134 4.640 -0.000 0.000 0.251 107 D C 0.370 176.727 176.300 0.094 0.000 1.291 107 D CA 0.161 54.180 54.000 0.030 0.000 0.939 107 D CB 1.806 42.639 40.800 0.055 0.000 1.221 107 D HN 0.094 nan 8.370 nan 0.000 0.567 108 A N 2.626 125.503 122.820 0.096 0.000 2.251 108 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 108 A C 1.040 178.756 177.584 0.221 0.000 1.187 108 A CA 0.171 52.350 52.037 0.237 0.000 0.823 108 A CB -0.315 18.782 19.000 0.161 0.000 0.846 108 A HN 0.532 nan 8.150 nan 0.000 0.486 109 S N 0.560 116.350 115.700 0.150 0.000 2.569 109 S HA 0.253 4.723 4.470 -0.000 0.000 0.274 109 S C -0.205 174.501 174.600 0.176 0.000 1.353 109 S CA -0.168 58.109 58.200 0.127 0.000 1.023 109 S CB 0.512 63.794 63.200 0.136 0.000 0.876 109 S HN 0.191 nan 8.310 nan 0.000 0.540 110 K N 2.588 123.078 120.400 0.151 0.000 2.354 110 K HA 0.291 4.611 4.320 -0.000 0.000 0.257 110 K C -0.450 176.431 176.600 0.468 0.000 1.062 110 K CA -0.019 56.442 56.287 0.290 0.000 0.971 110 K CB 0.962 33.407 32.500 -0.092 0.000 1.305 110 K HN 0.705 nan 8.250 nan 0.000 0.449 111 Q N 0.373 120.435 119.800 0.437 0.000 2.274 111 Q HA 0.223 4.563 4.340 -0.000 0.000 0.256 111 Q C 1.315 177.430 176.000 0.191 0.000 0.927 111 Q CA -0.317 55.692 55.803 0.343 0.000 0.939 111 Q CB 1.349 30.208 28.738 0.202 0.000 1.201 111 Q HN 0.737 nan 8.270 nan 0.000 0.426 112 G N 2.041 110.955 108.800 0.190 0.000 2.446 112 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 112 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 112 G C 1.197 176.144 174.900 0.079 0.000 1.168 112 G CA 1.253 46.267 45.100 -0.143 0.000 0.771 112 G HN 0.857 nan 8.290 nan 0.000 0.551 113 Y N 0.468 120.924 120.300 0.261 0.000 2.224 113 Y HA -0.025 4.525 4.550 -0.000 0.000 0.289 113 Y C 2.624 178.642 175.900 0.196 0.000 1.146 113 Y CA 1.727 59.985 58.100 0.263 0.000 1.182 113 Y CB -0.436 38.169 38.460 0.241 0.000 0.983 113 Y HN 0.283 nan 8.280 nan 0.000 0.524 114 Q N -0.393 119.094 119.800 -0.521 0.000 2.172 114 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 114 Q C 1.981 177.852 176.000 -0.215 0.000 0.964 114 Q CA 1.250 56.842 55.803 -0.351 0.000 0.855 114 Q CB -0.293 28.195 28.738 -0.417 0.000 0.918 114 Q HN 0.720 nan 8.270 nan 0.000 0.444 115 H N -0.872 118.010 119.070 -0.313 0.000 2.428 115 H HA -0.057 4.499 4.556 -0.000 0.000 0.296 115 H C 1.623 176.749 175.328 -0.336 0.000 1.062 115 H CA 0.949 56.784 56.048 -0.355 0.000 1.350 115 H CB 0.171 29.505 29.762 -0.714 0.000 1.403 115 H HN 0.225 nan 8.280 nan 0.000 0.533 116 F N -0.296 119.608 119.950 -0.076 0.000 2.259 116 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 116 F C 2.138 177.807 175.800 -0.217 0.000 1.088 116 F CA 0.507 58.441 58.000 -0.110 0.000 1.358 116 F CB -0.572 38.332 39.000 -0.161 0.000 1.040 116 F HN 0.020 nan 8.300 nan 0.000 0.505 117 F N 0.038 119.959 119.950 -0.049 0.000 2.293 117 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 117 F C 2.407 178.064 175.800 -0.238 0.000 1.086 117 F CA 0.821 58.703 58.000 -0.196 0.000 1.375 117 F CB -1.063 37.775 39.000 -0.269 0.000 1.045 117 F HN -0.062 nan 8.300 nan 0.000 0.516 118 A N -0.335 122.405 122.820 -0.133 0.000 1.898 118 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 118 A C 2.123 179.598 177.584 -0.183 0.000 1.181 118 A CA 1.454 53.278 52.037 -0.355 0.000 0.620 118 A CB -1.029 17.511 19.000 -0.767 0.000 0.819 118 A HN 0.327 nan 8.150 nan 0.000 0.442 119 L N -0.747 120.441 121.223 -0.058 0.000 2.046 119 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 119 L C 2.248 179.109 176.870 -0.015 0.000 1.077 119 L CA 1.952 56.800 54.840 0.014 0.000 0.747 119 L CB -0.558 41.585 42.059 0.141 0.000 0.896 119 L HN 0.374 nan 8.230 nan 0.000 0.432 120 L N -0.241 120.970 121.223 -0.021 0.000 2.017 120 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 120 L C 2.350 179.219 176.870 -0.002 0.000 1.073 120 L CA 2.155 56.971 54.840 -0.041 0.000 0.745 120 L CB -1.514 40.479 42.059 -0.110 0.000 0.894 120 L HN 0.281 nan 8.230 nan 0.000 0.432 121 G N -1.013 107.781 108.800 -0.011 0.000 2.440 121 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 121 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 121 G C 1.569 176.471 174.900 0.003 0.000 1.154 121 G CA 0.972 46.079 45.100 0.010 0.000 0.767 121 G HN 0.673 nan 8.290 nan 0.000 0.552 122 A N 1.130 123.937 122.820 -0.022 0.000 1.873 122 A HA 0.351 4.671 4.320 -0.000 0.000 0.215 122 A C 2.851 180.437 177.584 0.003 0.000 1.186 122 A CA 2.149 54.185 52.037 -0.002 0.000 0.616 122 A CB -0.890 18.123 19.000 0.021 0.000 0.823 122 A HN 0.814 nan 8.150 nan 0.000 0.442 123 A N -0.375 122.436 122.820 -0.015 0.000 1.908 123 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 123 A C 2.447 180.040 177.584 0.014 0.000 1.181 123 A CA 2.279 54.299 52.037 -0.029 0.000 0.627 123 A CB -0.906 18.055 19.000 -0.066 0.000 0.818 123 A HN 0.458 nan 8.150 nan 0.000 0.445 124 S N -0.302 115.436 115.700 0.064 0.000 2.383 124 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 124 S C 2.289 176.921 174.600 0.053 0.000 1.026 124 S CA 1.024 59.282 58.200 0.097 0.000 0.981 124 S CB -0.443 62.897 63.200 0.235 0.000 0.818 124 S HN 0.808 nan 8.310 nan 0.000 0.472 125 A N 1.151 123.995 122.820 0.041 0.000 1.972 125 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 125 A C 2.265 179.888 177.584 0.065 0.000 1.169 125 A CA 1.299 53.357 52.037 0.035 0.000 0.635 125 A CB -0.855 18.140 19.000 -0.008 0.000 0.810 125 A HN 0.342 nan 8.150 nan 0.000 0.446 126 V N 0.782 120.725 119.914 0.047 0.000 2.469 126 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 126 V C 2.943 179.064 176.094 0.045 0.000 1.064 126 V CA 2.352 64.681 62.300 0.048 0.000 1.066 126 V CB -1.317 30.513 31.823 0.012 0.000 0.667 126 V HN 0.876 nan 8.190 nan 0.000 0.461 127 T N -1.864 112.712 114.554 0.036 0.000 3.007 127 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 127 T C 1.712 176.440 174.700 0.047 0.000 1.107 127 T CA 1.657 63.773 62.100 0.028 0.000 1.118 127 T CB -0.579 68.302 68.868 0.022 0.000 0.889 127 T HN 0.642 nan 8.240 nan 0.000 0.506 128 T N -2.383 112.225 114.554 0.089 0.000 3.081 128 T HA 0.411 4.761 4.350 -0.000 0.000 0.255 128 T C 2.012 176.793 174.700 0.135 0.000 1.113 128 T CA 0.755 62.934 62.100 0.131 0.000 1.082 128 T CB -0.573 68.450 68.868 0.259 0.000 0.939 128 T HN 0.952 nan 8.240 nan 0.000 0.506 129 G N 1.045 109.921 108.800 0.127 0.000 2.176 129 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 129 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 129 G C 0.043 175.043 174.900 0.167 0.000 0.979 129 G CA 0.205 45.365 45.100 0.099 0.000 0.641 129 G HN 0.904 nan 8.290 nan 0.000 0.530 130 H N 2.774 121.965 119.070 0.201 0.000 3.167 130 H HA 0.075 4.631 4.556 -0.000 0.000 0.306 130 H C -0.244 175.150 175.328 0.111 0.000 0.965 130 H CA 0.172 56.352 56.048 0.221 0.000 1.408 130 H CB 1.270 31.107 29.762 0.125 0.000 1.406 130 H HN 0.230 nan 8.280 nan 0.000 0.576 131 P HA -0.146 nan 4.420 nan 0.000 0.223 131 P C 0.508 177.880 177.300 0.121 0.000 1.144 131 P CA 1.128 64.220 63.100 -0.013 0.000 0.783 131 P CB 0.487 32.126 31.700 -0.102 0.000 0.771 132 E N -1.000 119.419 120.200 0.365 0.000 2.476 132 E HA 0.188 4.538 4.350 -0.000 0.000 0.199 132 E C 1.969 178.682 176.600 0.189 0.000 1.021 132 E CA 0.256 56.816 56.400 0.267 0.000 0.907 132 E CB -0.217 29.647 29.700 0.273 0.000 0.974 132 E HN 0.186 nan 8.360 nan 0.000 0.489 133 A N 2.004 124.956 122.820 0.220 0.000 1.858 133 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 133 A C 2.155 179.793 177.584 0.089 0.000 1.190 133 A CA 1.133 53.237 52.037 0.111 0.000 0.617 133 A CB -0.234 18.840 19.000 0.122 0.000 0.827 133 A HN 0.011 nan 8.150 nan 0.000 0.443 134 R N 0.037 120.589 120.500 0.087 0.000 2.091 134 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 134 R C 2.061 178.411 176.300 0.083 0.000 1.136 134 R CA 1.806 57.946 56.100 0.067 0.000 0.959 134 R CB -0.585 29.748 30.300 0.055 0.000 0.856 134 R HN 0.629 nan 8.270 nan 0.000 0.437 135 K N 0.377 120.832 120.400 0.090 0.000 2.097 135 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 135 K C 2.056 178.742 176.600 0.143 0.000 1.049 135 K CA 0.925 57.272 56.287 0.100 0.000 0.933 135 K CB -0.248 32.299 32.500 0.077 0.000 0.717 135 K HN -0.000 nan 8.250 nan 0.000 0.442 136 L N 1.162 122.470 121.223 0.141 0.000 2.056 136 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 136 L C 2.022 179.031 176.870 0.231 0.000 1.078 136 L CA 1.286 56.248 54.840 0.204 0.000 0.749 136 L CB -0.514 41.632 42.059 0.145 0.000 0.901 136 L HN 0.080 nan 8.230 nan 0.000 0.433 137 L N -0.311 120.994 121.223 0.138 0.000 2.046 137 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 137 L C 2.080 179.018 176.870 0.113 0.000 1.077 137 L CA 1.957 56.854 54.840 0.094 0.000 0.747 137 L CB -1.105 40.969 42.059 0.027 0.000 0.896 137 L HN 0.336 nan 8.230 nan 0.000 0.432 138 D N -1.450 119.026 120.400 0.126 0.000 2.117 138 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 138 D C 2.028 178.427 176.300 0.166 0.000 0.987 138 D CA 1.734 55.811 54.000 0.129 0.000 0.829 138 D CB -0.306 40.563 40.800 0.114 0.000 0.961 138 D HN 0.515 nan 8.370 nan 0.000 0.460 139 Y N 1.972 122.330 120.300 0.098 0.000 2.181 139 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 139 Y C 2.296 178.287 175.900 0.152 0.000 1.146 139 Y CA 1.719 59.875 58.100 0.093 0.000 1.164 139 Y CB -0.502 38.006 38.460 0.081 0.000 0.982 139 Y HN -0.134 nan 8.280 nan 0.000 0.515 140 T N 1.249 115.910 114.554 0.178 0.000 2.746 140 T HA -0.186 4.163 4.350 -0.000 0.000 0.267 140 T C 2.037 176.807 174.700 0.117 0.000 1.039 140 T CA 1.934 64.169 62.100 0.226 0.000 1.142 140 T CB -0.466 68.593 68.868 0.318 0.000 0.866 140 T HN 0.361 nan 8.240 nan 0.000 0.444 141 I N 0.913 121.547 120.570 0.107 0.000 2.163 141 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 141 I C 2.803 178.995 176.117 0.126 0.000 1.085 141 I CA 1.528 62.928 61.300 0.167 0.000 1.347 141 I CB -0.333 37.784 38.000 0.196 0.000 1.044 141 I HN 0.358 nan 8.210 nan 0.000 0.408 142 E N 0.719 120.926 120.200 0.012 0.000 2.058 142 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 142 E C 2.286 178.783 176.600 -0.172 0.000 0.997 142 E CA 1.915 58.268 56.400 -0.078 0.000 0.801 142 E CB 0.082 29.719 29.700 -0.105 0.000 0.746 142 E HN 0.268 nan 8.360 nan 0.000 0.450 143 V N 1.610 121.377 119.914 -0.244 0.000 2.287 143 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 143 V C 2.463 178.554 176.094 -0.004 0.000 1.053 143 V CA 1.474 63.654 62.300 -0.200 0.000 1.027 143 V CB -0.488 31.247 31.823 -0.147 0.000 0.646 143 V HN 0.378 nan 8.190 nan 0.000 0.447 144 I N 0.263 120.942 120.570 0.182 0.000 2.099 144 I HA -0.248 3.921 4.170 -0.000 0.000 0.239 144 I C 2.590 178.894 176.117 0.310 0.000 1.066 144 I CA 1.865 63.382 61.300 0.361 0.000 1.324 144 I CB -1.361 36.907 38.000 0.446 0.000 1.037 144 I HN 0.477 nan 8.210 nan 0.000 0.401 145 E N 0.302 120.629 120.200 0.212 0.000 2.204 145 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 145 E C 2.155 178.738 176.600 -0.029 0.000 0.990 145 E CA 0.942 57.446 56.400 0.172 0.000 0.821 145 E CB -0.078 29.674 29.700 0.087 0.000 0.750 145 E HN 0.438 nan 8.360 nan 0.000 0.477 146 K N -0.204 120.025 120.400 -0.285 0.000 2.062 146 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 146 K C 0.972 176.987 176.600 -0.975 0.000 1.051 146 K CA 1.194 57.041 56.287 -0.733 0.000 0.941 146 K CB 0.208 32.042 32.500 -1.109 0.000 0.719 146 K HN 0.107 nan 8.250 nan 0.000 0.440 147 Y N -2.785 117.220 120.300 -0.493 0.000 2.423 147 Y HA 0.210 4.760 4.550 -0.000 0.000 0.257 147 Y C 0.876 176.473 175.900 -0.506 0.000 1.087 147 Y CA -0.410 57.203 58.100 -0.812 0.000 1.258 147 Y CB 0.601 37.966 38.460 -1.825 0.000 1.237 147 Y HN -0.054 nan 8.280 nan 0.000 0.517 148 F N -2.209 117.931 119.950 0.317 0.000 2.712 148 F HA 0.180 4.707 4.527 -0.000 0.000 0.297 148 F C 0.656 176.812 175.800 0.593 0.000 1.114 148 F CA -0.537 57.730 58.000 0.445 0.000 1.305 148 F CB 0.340 39.452 39.000 0.188 0.000 1.086 148 F HN 0.010 nan 8.300 nan 0.000 0.599 149 W N 2.525 124.129 121.300 0.507 0.000 2.283 149 W HA 0.442 5.101 4.660 -0.000 0.000 0.317 149 W C -0.210 176.473 176.519 0.272 0.000 1.042 149 W CA -0.821 56.794 57.345 0.450 0.000 1.348 149 W CB 1.193 30.909 29.460 0.426 0.000 1.216 149 W HN -0.238 nan 8.180 nan 0.000 0.404 150 S N 4.096 119.583 115.700 -0.354 0.000 2.414 150 S HA -0.050 4.419 4.470 -0.000 0.000 0.290 150 S C 1.057 175.267 174.600 -0.651 0.000 1.160 150 S CA 0.167 58.165 58.200 -0.337 0.000 1.069 150 S CB 0.883 63.995 63.200 -0.147 0.000 1.012 150 S HN 0.636 nan 8.310 nan 0.000 0.510 151 E N 3.434 123.418 120.200 -0.360 0.000 2.150 151 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 151 E C 2.024 178.527 176.600 -0.161 0.000 0.985 151 E CA 1.594 57.867 56.400 -0.212 0.000 0.814 151 E CB 0.033 29.727 29.700 -0.011 0.000 0.752 151 E HN 0.863 nan 8.360 nan 0.000 0.466 152 E N 0.404 120.527 120.200 -0.128 0.000 2.107 152 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 152 E C 1.493 178.033 176.600 -0.101 0.000 0.982 152 E CA 1.188 57.541 56.400 -0.079 0.000 0.809 152 E CB -0.371 29.308 29.700 -0.036 0.000 0.756 152 E HN 0.395 nan 8.360 nan 0.000 0.459 153 E N 0.203 120.315 120.200 -0.146 0.000 2.385 153 E HA -0.004 4.345 4.350 -0.000 0.000 0.194 153 E C -0.011 176.407 176.600 -0.304 0.000 1.013 153 E CA -0.167 56.149 56.400 -0.140 0.000 0.866 153 E CB 0.252 29.953 29.700 0.001 0.000 0.832 153 E HN 0.093 nan 8.360 nan 0.000 0.500 157 L N 1.424 122.994 121.223 0.579 0.000 2.469 157 L HA 0.406 4.746 4.340 -0.000 0.000 0.253 157 L C 1.364 178.563 176.870 0.548 0.000 1.143 157 L CA 0.003 55.118 54.840 0.458 0.000 0.804 157 L CB 0.696 42.997 42.059 0.403 0.000 1.214 157 L HN 0.876 nan 8.230 nan 0.000 0.476 158 E N 0.362 120.806 120.200 0.408 0.000 2.065 158 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 158 E C -0.005 176.922 176.600 0.545 0.000 0.960 158 E CA 0.748 57.433 56.400 0.474 0.000 0.824 158 E CB 0.485 30.463 29.700 0.464 0.000 0.793 158 E HN 0.659 nan 8.360 nan 0.000 0.459 159 S N -2.812 113.145 115.700 0.428 0.000 2.636 159 S HA 0.595 5.065 4.470 -0.000 0.000 0.266 159 S C -1.611 173.130 174.600 0.235 0.000 1.147 159 S CA -1.081 57.429 58.200 0.516 0.000 0.815 159 S CB 0.326 63.767 63.200 0.402 0.000 1.119 159 S HN 0.166 nan 8.310 nan 0.000 0.470 160 W N 0.710 122.111 121.300 0.169 0.000 3.032 160 W HA 0.553 5.213 4.660 -0.000 0.000 0.341 160 W C -0.598 175.856 176.519 -0.110 0.000 1.202 160 W CA -0.311 57.033 57.345 -0.003 0.000 1.132 160 W CB 0.704 30.120 29.460 -0.074 0.000 1.465 160 W HN 0.886 nan 8.180 nan 0.000 0.576 161 D N 0.003 120.474 120.400 0.119 0.000 2.398 161 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 161 D C 0.861 177.031 176.300 -0.217 0.000 1.227 161 D CA -0.213 53.774 54.000 -0.023 0.000 0.980 161 D CB 0.663 41.450 40.800 -0.022 0.000 1.106 161 D HN 0.662 nan 8.370 nan 0.000 0.493 162 E N 0.013 120.099 120.200 -0.190 0.000 2.086 162 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 162 E C 1.650 177.908 176.600 -0.570 0.000 1.012 162 E CA 1.615 57.862 56.400 -0.255 0.000 0.812 162 E CB -0.276 29.399 29.700 -0.041 0.000 0.743 162 E HN 0.576 nan 8.360 nan 0.000 0.453 163 A N -0.311 122.098 122.820 -0.684 0.000 2.252 163 A HA 0.052 4.372 4.320 -0.000 0.000 0.207 163 A C 0.057 177.373 177.584 -0.446 0.000 1.194 163 A CA 0.087 51.513 52.037 -1.019 0.000 0.809 163 A CB -0.576 17.806 19.000 -1.030 0.000 0.814 163 A HN 0.471 nan 8.150 nan 0.000 0.482 164 F N -0.532 119.190 119.950 -0.380 0.000 3.067 164 F HA -0.259 4.268 4.527 -0.000 0.000 0.279 164 F C 1.636 177.372 175.800 -0.108 0.000 0.945 164 F CA 0.947 58.640 58.000 -0.511 0.000 0.948 164 F CB -2.210 35.961 39.000 -1.381 0.000 0.898 164 F HN 0.424 nan 8.300 nan 0.000 0.746 165 S N -1.831 114.018 115.700 0.248 0.000 2.559 165 S HA 0.383 4.853 4.470 -0.000 0.000 0.226 165 S C 0.335 175.118 174.600 0.305 0.000 1.000 165 S CA 0.359 58.709 58.200 0.250 0.000 0.948 165 S CB 0.818 64.064 63.200 0.076 0.000 0.870 165 S HN 0.370 nan 8.310 nan 0.000 0.497 166 Q N 1.421 121.427 119.800 0.343 0.000 2.567 166 Q HA 0.389 4.729 4.340 -0.000 0.000 0.233 166 Q C -1.010 174.857 176.000 -0.222 0.000 0.833 166 Q CA 0.012 55.845 55.803 0.050 0.000 0.844 166 Q CB 1.347 30.101 28.738 0.026 0.000 1.423 166 Q HN 0.171 nan 8.270 nan 0.000 0.442 167 T N 2.189 116.255 114.554 -0.813 0.000 2.907 167 T HA 0.206 4.555 4.350 -0.000 0.000 0.298 167 T C -0.340 174.088 174.700 -0.454 0.000 1.017 167 T CA -0.228 61.175 62.100 -1.161 0.000 1.118 167 T CB 0.532 68.419 68.868 -1.635 0.000 0.948 167 T HN 0.677 nan 8.240 nan 0.000 0.531 168 E N 2.823 122.863 120.200 -0.267 0.000 2.414 168 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 168 E C -0.344 176.242 176.600 -0.023 0.000 1.000 168 E CA -0.287 56.080 56.400 -0.056 0.000 0.914 168 E CB 0.444 30.187 29.700 0.071 0.000 0.948 168 E HN 0.525 nan 8.360 nan 0.000 0.444 169 D N 4.297 124.709 120.400 0.020 0.000 2.767 169 D HA 0.067 4.707 4.640 -0.000 0.000 0.231 169 D C -1.632 174.747 176.300 0.132 0.000 1.105 169 D CA 0.361 54.380 54.000 0.031 0.000 1.024 169 D CB -0.520 40.298 40.800 0.030 0.000 1.123 169 D HN 0.382 nan 8.370 nan 0.000 0.470 170 Y N 0.063 120.328 120.300 -0.058 0.000 2.624 170 Y HA 0.506 5.056 4.550 -0.000 0.000 0.334 170 Y C -1.708 174.106 175.900 -0.142 0.000 1.155 170 Y CA -1.097 56.967 58.100 -0.061 0.000 1.046 170 Y CB 1.144 39.617 38.460 0.022 0.000 1.316 170 Y HN -0.173 nan 8.280 nan 0.000 0.457 171 R N 2.597 122.541 120.500 -0.927 0.000 2.564 171 R HA 0.684 5.024 4.340 -0.000 0.000 0.284 171 R C -1.128 174.616 176.300 -0.927 0.000 1.031 171 R CA -0.717 54.862 56.100 -0.869 0.000 0.904 171 R CB 1.767 31.174 30.300 -1.488 0.000 1.199 171 R HN 0.961 nan 8.270 nan 0.000 0.443 172 G N -0.629 107.976 108.800 -0.324 0.000 2.563 172 G HA2 0.472 4.432 3.960 -0.000 0.000 0.302 172 G HA3 0.472 4.432 3.960 -0.000 0.000 0.302 172 G C 0.468 175.490 174.900 0.204 0.000 1.301 172 G CA -0.400 44.698 45.100 -0.004 0.000 0.965 172 G HN 0.478 nan 8.290 nan 0.000 0.480 173 G N -0.187 108.782 108.800 0.282 0.000 2.464 173 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.217 173 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.217 173 G C 1.357 176.429 174.900 0.287 0.000 1.138 173 G CA 0.899 46.218 45.100 0.364 0.000 0.793 173 G HN 0.623 nan 8.290 nan 0.000 0.539 174 N N 1.033 119.810 118.700 0.129 0.000 2.120 174 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 174 N C 2.509 178.039 175.510 0.033 0.000 1.024 174 N CA 1.247 54.257 53.050 -0.067 0.000 0.852 174 N CB -0.111 38.349 38.487 -0.045 0.000 1.003 174 N HN 0.234 nan 8.380 nan 0.000 0.424 175 A N 0.732 123.675 122.820 0.205 0.000 1.898 175 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 175 A C 1.216 178.809 177.584 0.014 0.000 1.181 175 A CA 0.846 53.063 52.037 0.300 0.000 0.620 175 A CB -0.555 18.726 19.000 0.468 0.000 0.819 175 A HN 0.400 nan 8.150 nan 0.000 0.442 179 A N 1.243 123.477 122.820 -0.977 0.000 1.873 179 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 179 A C 2.324 179.165 177.584 -1.237 0.000 1.186 179 A CA 2.032 53.092 52.037 -1.628 0.000 0.616 179 A CB -0.722 17.030 19.000 -2.081 0.000 0.823 179 A HN 0.086 nan 8.150 nan 0.000 0.442 180 V N 0.377 119.791 119.914 -0.832 0.000 2.287 180 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 180 V C 2.567 178.480 176.094 -0.301 0.000 1.053 180 V CA 2.431 64.451 62.300 -0.466 0.000 1.027 180 V CB -0.835 30.778 31.823 -0.350 0.000 0.646 180 V HN 0.807 nan 8.190 nan 0.000 0.447 181 E N 0.336 120.317 120.200 -0.364 0.000 2.085 181 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 181 E C 2.181 178.695 176.600 -0.143 0.000 0.994 181 E CA 1.595 57.856 56.400 -0.231 0.000 0.801 181 E CB -0.205 29.354 29.700 -0.235 0.000 0.743 181 E HN 0.574 nan 8.360 nan 0.000 0.453 182 A N 0.496 123.222 122.820 -0.156 0.000 1.872 182 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 182 A C 1.893 179.562 177.584 0.141 0.000 1.187 182 A CA 0.959 52.989 52.037 -0.013 0.000 0.614 182 A CB -0.736 18.300 19.000 0.060 0.000 0.826 182 A HN 0.331 nan 8.150 nan 0.000 0.442 183 F N 0.377 120.283 119.950 -0.073 0.000 2.154 183 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 183 F C 2.118 177.936 175.800 0.029 0.000 1.087 183 F CA 0.746 58.748 58.000 0.004 0.000 1.274 183 F CB -1.253 37.813 39.000 0.110 0.000 1.009 183 F HN 0.102 nan 8.300 nan 0.000 0.485 184 L N -0.651 120.692 121.223 0.199 0.000 2.042 184 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 184 L C 2.410 179.376 176.870 0.161 0.000 1.076 184 L CA 0.837 55.769 54.840 0.152 0.000 0.749 184 L CB -0.584 41.507 42.059 0.055 0.000 0.893 184 L HN 0.042 nan 8.230 nan 0.000 0.432 185 I N -1.100 119.508 120.570 0.064 0.000 2.353 185 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 185 I C 2.535 178.629 176.117 -0.039 0.000 1.119 185 I CA 1.048 62.362 61.300 0.024 0.000 1.417 185 I CB -1.027 36.976 38.000 0.004 0.000 1.078 185 I HN 0.047 nan 8.210 nan 0.000 0.421 186 V N 0.723 120.555 119.914 -0.136 0.000 2.407 186 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 186 V C 2.484 178.432 176.094 -0.243 0.000 1.055 186 V CA 1.775 63.847 62.300 -0.380 0.000 1.049 186 V CB -0.990 30.250 31.823 -0.970 0.000 0.662 186 V HN 0.371 nan 8.190 nan 0.000 0.455 187 Y N 1.607 121.834 120.300 -0.123 0.000 2.181 187 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 187 Y C 2.301 178.275 175.900 0.123 0.000 1.146 187 Y CA 1.999 60.161 58.100 0.103 0.000 1.164 187 Y CB -0.391 38.172 38.460 0.171 0.000 0.982 187 Y HN 0.318 nan 8.280 nan 0.000 0.515 188 D N -0.212 120.178 120.400 -0.016 0.000 2.178 188 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 188 D C 1.864 177.986 176.300 -0.297 0.000 0.980 188 D CA 1.829 55.749 54.000 -0.133 0.000 0.842 188 D CB -0.283 40.526 40.800 0.016 0.000 0.948 188 D HN 0.436 nan 8.370 nan 0.000 0.472 189 V N -1.574 118.206 119.914 -0.224 0.000 3.342 189 V HA 0.282 4.402 4.120 -0.000 0.000 0.322 189 V C 1.210 177.171 176.094 -0.221 0.000 1.370 189 V CA 0.984 63.153 62.300 -0.218 0.000 1.170 189 V CB 0.055 31.801 31.823 -0.127 0.000 1.101 189 V HN 0.162 nan 8.190 nan 0.000 0.442 190 T N -5.279 109.123 114.554 -0.253 0.000 3.236 190 T HA 0.166 4.516 4.350 -0.000 0.000 0.265 190 T C 0.693 175.364 174.700 -0.049 0.000 0.912 190 T CA 0.765 62.799 62.100 -0.110 0.000 0.946 190 T CB -0.070 68.814 68.868 0.028 0.000 1.241 190 T HN 0.359 nan 8.240 nan 0.000 0.513 191 H N 1.720 120.665 119.070 -0.208 0.000 2.839 191 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 191 H C -0.648 174.696 175.328 0.028 0.000 1.224 191 H CA 0.770 56.663 56.048 -0.259 0.000 1.144 191 H CB -1.894 27.746 29.762 -0.203 0.000 1.372 191 H HN 0.572 nan 8.280 nan 0.000 0.408 192 D N 0.803 121.376 120.400 0.288 0.000 2.396 192 D HA 0.152 4.791 4.640 -0.000 0.000 0.225 192 D C 1.148 177.596 176.300 0.246 0.000 1.121 192 D CA -0.396 53.740 54.000 0.227 0.000 0.853 192 D CB 0.511 41.443 40.800 0.221 0.000 1.043 192 D HN 0.282 nan 8.370 nan 0.000 0.500 193 K N 2.735 123.236 120.400 0.169 0.000 2.163 193 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 193 K C 1.915 178.503 176.600 -0.020 0.000 1.048 193 K CA 1.908 58.265 56.287 0.118 0.000 0.928 193 K CB -0.007 32.516 32.500 0.038 0.000 0.716 193 K HN 0.520 nan 8.250 nan 0.000 0.459 194 K N -0.057 120.233 120.400 -0.184 0.000 2.160 194 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 194 K C 1.689 177.964 176.600 -0.541 0.000 1.047 194 K CA 1.945 57.983 56.287 -0.416 0.000 0.930 194 K CB -0.497 31.628 32.500 -0.625 0.000 0.720 194 K HN 0.297 nan 8.250 nan 0.000 0.450 195 W N 0.790 121.970 121.300 -0.199 0.000 2.381 195 W HA -0.022 4.638 4.660 -0.000 0.000 0.301 195 W C 2.104 178.530 176.519 -0.154 0.000 1.205 195 W CA -0.188 56.976 57.345 -0.302 0.000 1.285 195 W CB -0.272 29.100 29.460 -0.147 0.000 1.133 195 W HN 0.068 nan 8.180 nan 0.000 0.521 196 L N 0.335 121.589 121.223 0.052 0.000 2.131 196 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 196 L C 1.726 178.553 176.870 -0.071 0.000 1.087 196 L CA 1.848 56.615 54.840 -0.122 0.000 0.767 196 L CB -0.764 40.995 42.059 -0.499 0.000 0.917 196 L HN -0.147 nan 8.230 nan 0.000 0.441 197 D N -0.585 119.765 120.400 -0.084 0.000 2.144 197 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 197 D C 2.260 178.550 176.300 -0.017 0.000 0.978 197 D CA 0.973 54.942 54.000 -0.052 0.000 0.833 197 D CB -0.012 40.748 40.800 -0.068 0.000 0.961 197 D HN 0.340 nan 8.370 nan 0.000 0.470 198 R N 0.685 121.126 120.500 -0.097 0.000 2.092 198 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 198 R C 2.304 178.700 176.300 0.159 0.000 1.119 198 R CA 0.999 57.038 56.100 -0.102 0.000 0.970 198 R CB -0.151 29.763 30.300 -0.644 0.000 0.864 198 R HN 0.072 nan 8.270 nan 0.000 0.440 199 A N 1.269 124.217 122.820 0.213 0.000 1.877 199 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 199 A C 2.144 179.820 177.584 0.152 0.000 1.186 199 A CA 1.115 53.265 52.037 0.188 0.000 0.620 199 A CB -0.554 18.537 19.000 0.152 0.000 0.822 199 A HN 0.186 nan 8.150 nan 0.000 0.443 200 L N -0.935 120.359 121.223 0.119 0.000 2.046 200 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 200 L C 2.800 179.809 176.870 0.232 0.000 1.077 200 L CA 1.833 56.772 54.840 0.165 0.000 0.747 200 L CB -0.347 41.777 42.059 0.110 0.000 0.896 200 L HN 0.483 nan 8.230 nan 0.000 0.432 201 R N 0.888 121.491 120.500 0.171 0.000 2.083 201 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 201 R C 2.012 178.375 176.300 0.105 0.000 1.137 201 R CA 1.859 58.043 56.100 0.140 0.000 0.951 201 R CB -0.817 29.593 30.300 0.183 0.000 0.851 201 R HN 0.300 nan 8.270 nan 0.000 0.434 202 I N 0.570 121.234 120.570 0.156 0.000 2.163 202 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 202 I C 2.398 178.575 176.117 0.101 0.000 1.085 202 I CA 1.530 62.889 61.300 0.099 0.000 1.347 202 I CB -0.549 37.547 38.000 0.159 0.000 1.044 202 I HN 0.378 nan 8.210 nan 0.000 0.408 203 A N 0.787 123.751 122.820 0.241 0.000 1.933 203 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 203 A C 2.509 180.221 177.584 0.213 0.000 1.175 203 A CA 2.113 54.330 52.037 0.300 0.000 0.628 203 A CB -0.838 18.419 19.000 0.428 0.000 0.814 203 A HN 0.543 nan 8.150 nan 0.000 0.444 204 S N -0.417 115.399 115.700 0.193 0.000 2.382 204 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 204 S C 1.751 176.239 174.600 -0.186 0.000 1.027 204 S CA 1.554 59.655 58.200 -0.165 0.000 0.991 204 S CB -0.842 62.255 63.200 -0.171 0.000 0.823 204 S HN 0.244 nan 8.310 nan 0.000 0.469 205 V N 1.989 121.802 119.914 -0.169 0.000 2.273 205 V HA 0.023 4.142 4.120 -0.000 0.000 0.242 205 V C 2.521 178.476 176.094 -0.231 0.000 1.035 205 V CA 1.653 63.812 62.300 -0.236 0.000 1.013 205 V CB -0.646 30.961 31.823 -0.361 0.000 0.652 205 V HN 0.461 nan 8.190 nan 0.000 0.452 206 I N -0.468 119.932 120.570 -0.284 0.000 2.315 206 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 206 I C 2.102 178.004 176.117 -0.360 0.000 1.117 206 I CA 1.231 62.348 61.300 -0.306 0.000 1.404 206 I CB -0.116 37.609 38.000 -0.458 0.000 1.071 206 I HN 0.254 nan 8.210 nan 0.000 0.419 207 I N -0.490 119.870 120.570 -0.349 0.000 2.681 207 I HA -0.123 4.047 4.170 -0.000 0.000 0.247 207 I C 2.487 178.550 176.117 -0.090 0.000 1.091 207 I CA 1.358 62.518 61.300 -0.233 0.000 1.442 207 I CB -1.474 36.464 38.000 -0.103 0.000 1.219 207 I HN 0.171 nan 8.210 nan 0.000 0.451 208 H N 1.360 120.330 119.070 -0.167 0.000 2.428 208 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 208 H C 1.085 176.226 175.328 -0.312 0.000 1.062 208 H CA 1.689 57.574 56.048 -0.272 0.000 1.350 208 H CB 0.210 29.550 29.762 -0.703 0.000 1.403 208 H HN 0.183 nan 8.280 nan 0.000 0.533 209 D N -1.511 118.706 120.400 -0.304 0.000 2.379 209 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 209 D C 1.250 177.405 176.300 -0.243 0.000 1.065 209 D CA 0.384 54.202 54.000 -0.303 0.000 0.848 209 D CB 1.035 41.702 40.800 -0.222 0.000 0.949 209 D HN 0.273 nan 8.370 nan 0.000 0.509 210 V N -0.061 119.717 119.914 -0.227 0.000 3.279 210 V HA 0.209 4.329 4.120 -0.000 0.000 0.213 210 V C 2.115 178.046 176.094 -0.272 0.000 1.335 210 V CA 0.651 62.836 62.300 -0.193 0.000 1.317 210 V CB -0.364 31.433 31.823 -0.044 0.000 1.209 210 V HN 0.079 nan 8.190 nan 0.000 0.525 211 A N 0.691 123.341 122.820 -0.283 0.000 1.908 211 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 211 A C 2.213 179.478 177.584 -0.531 0.000 1.181 211 A CA 2.423 54.247 52.037 -0.354 0.000 0.627 211 A CB -0.606 18.206 19.000 -0.314 0.000 0.818 211 A HN 0.454 nan 8.150 nan 0.000 0.445 212 R N -0.198 119.936 120.500 -0.611 0.000 2.096 212 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 212 R C 1.011 176.891 176.300 -0.700 0.000 1.127 212 R CA 1.643 57.148 56.100 -0.992 0.000 0.968 212 R CB -0.238 29.681 30.300 -0.635 0.000 0.861 212 R HN 0.499 nan 8.270 nan 0.000 0.440 213 N N -0.538 117.882 118.700 -0.467 0.000 2.461 213 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 213 N C 0.524 175.849 175.510 -0.307 0.000 1.134 213 N CA 0.917 53.762 53.050 -0.341 0.000 0.878 213 N CB 0.948 39.267 38.487 -0.280 0.000 0.972 213 N HN 0.320 nan 8.380 nan 0.000 0.456 214 G N 0.158 108.744 108.800 -0.356 0.000 4.044 214 G HA2 0.081 4.041 3.960 -0.000 0.000 0.297 214 G HA3 0.081 4.041 3.960 -0.000 0.000 0.297 214 G C -0.340 174.411 174.900 -0.247 0.000 1.101 214 G CA -0.350 44.574 45.100 -0.293 0.000 0.884 214 G HN -0.002 nan 8.290 nan 0.000 0.538 215 D N -0.349 119.900 120.400 -0.252 0.000 2.837 215 D HA -0.241 4.399 4.640 -0.000 0.000 0.230 215 D C 0.098 176.364 176.300 -0.057 0.000 1.152 215 D CA 1.036 54.969 54.000 -0.112 0.000 0.736 215 D CB -1.637 39.158 40.800 -0.008 0.000 1.084 215 D HN 0.651 nan 8.370 nan 0.000 0.429 216 Y N -2.245 117.933 120.300 -0.203 0.000 3.929 216 Y HA -0.319 4.231 4.550 -0.000 0.000 0.225 216 Y C 0.853 176.325 175.900 -0.714 0.000 1.200 216 Y CA 0.878 58.796 58.100 -0.303 0.000 1.791 216 Y CB -1.501 36.884 38.460 -0.125 0.000 1.561 216 Y HN 0.203 nan 8.280 nan 0.000 0.657 217 R N 0.502 120.597 120.500 -0.675 0.000 2.229 217 R HA 0.486 4.826 4.340 -0.000 0.000 0.332 217 R C -0.255 175.627 176.300 -0.696 0.000 0.989 217 R CA -0.806 54.583 56.100 -1.185 0.000 0.842 217 R CB 1.378 31.488 30.300 -0.316 0.000 1.119 217 R HN -0.046 nan 8.270 nan 0.000 0.456 218 V N 4.154 123.499 119.914 -0.949 0.000 2.485 218 V HA -0.056 4.064 4.120 -0.000 0.000 0.287 218 V C 0.822 176.959 176.094 0.071 0.000 1.022 218 V CA -0.097 62.032 62.300 -0.285 0.000 1.067 218 V CB 0.420 32.202 31.823 -0.069 0.000 0.967 218 V HN 0.692 nan 8.190 nan 0.000 0.479 219 N N 4.851 123.554 118.700 0.004 0.000 2.430 219 N HA 0.104 4.844 4.740 -0.000 0.000 0.265 219 N C 0.656 176.135 175.510 -0.052 0.000 1.100 219 N CA -0.351 52.694 53.050 -0.007 0.000 0.961 219 N CB 1.375 39.648 38.487 -0.358 0.000 1.075 219 N HN 0.646 nan 8.380 nan 0.000 0.478 220 E N 1.942 122.055 120.200 -0.145 0.000 2.216 220 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 220 E C -0.190 176.199 176.600 -0.351 0.000 0.973 220 E CA 0.717 56.989 56.400 -0.212 0.000 0.851 220 E CB 0.196 29.643 29.700 -0.421 0.000 0.804 220 E HN 0.631 nan 8.360 nan 0.000 0.477 221 H N 0.025 118.994 119.070 -0.169 0.000 2.519 221 H HA 0.388 4.944 4.556 -0.000 0.000 0.316 221 H C -0.400 174.602 175.328 -0.544 0.000 1.065 221 H CA -0.225 55.608 56.048 -0.358 0.000 1.264 221 H CB 0.211 29.755 29.762 -0.363 0.000 1.413 221 H HN -0.139 nan 8.280 nan 0.000 0.465 222 F N 0.969 120.628 119.950 -0.486 0.000 2.620 222 F HA 0.176 4.703 4.527 -0.000 0.000 0.320 222 F C 0.406 175.909 175.800 -0.495 0.000 1.069 222 F CA -1.140 56.605 58.000 -0.425 0.000 0.953 222 F CB 1.258 39.930 39.000 -0.548 0.000 1.322 222 F HN 0.449 nan 8.300 nan 0.000 0.479 223 D N -1.177 119.145 120.400 -0.130 0.000 2.466 223 D HA 0.265 4.905 4.640 -0.000 0.000 0.262 223 D C 0.648 176.779 176.300 -0.282 0.000 1.177 223 D CA -0.620 53.296 54.000 -0.140 0.000 1.035 223 D CB 0.406 41.185 40.800 -0.035 0.000 1.105 223 D HN 0.292 nan 8.370 nan 0.000 0.551 224 S N -0.938 114.648 115.700 -0.191 0.000 2.465 224 S HA -0.144 4.326 4.470 -0.000 0.000 0.241 224 S C 1.163 175.680 174.600 -0.139 0.000 1.000 224 S CA 0.845 58.922 58.200 -0.204 0.000 0.964 224 S CB -0.313 62.830 63.200 -0.094 0.000 0.763 224 S HN 0.539 nan 8.310 nan 0.000 0.512 225 Q N -0.900 118.861 119.800 -0.065 0.000 2.220 225 Q HA 0.125 4.465 4.340 -0.000 0.000 0.205 225 Q C -0.510 175.600 176.000 0.183 0.000 0.865 225 Q CA -0.228 55.613 55.803 0.063 0.000 0.960 225 Q CB -0.767 28.002 28.738 0.051 0.000 1.097 225 Q HN 0.605 nan 8.270 nan 0.000 0.493 226 W N 1.695 123.005 121.300 0.016 0.000 4.706 226 W HA -0.197 4.463 4.660 -0.000 0.000 0.366 226 W C -0.617 176.024 176.519 0.203 0.000 1.382 226 W CA 0.246 57.623 57.345 0.054 0.000 0.832 226 W CB -2.099 27.305 29.460 -0.093 0.000 2.504 226 W HN 0.111 nan 8.180 nan 0.000 1.403 227 N N 0.762 119.601 118.700 0.232 0.000 2.421 227 N HA 0.363 5.103 4.740 -0.000 0.000 0.285 227 N C -2.234 173.304 175.510 0.047 0.000 1.027 227 N CA -1.579 51.556 53.050 0.142 0.000 0.918 227 N CB 1.119 39.637 38.487 0.052 0.000 1.152 227 N HN -0.308 nan 8.380 nan 0.000 0.485 228 P HA 0.111 nan 4.420 nan 0.000 0.267 228 P C -0.199 176.984 177.300 -0.195 0.000 1.200 228 P CA 0.095 62.958 63.100 -0.394 0.000 0.772 228 P CB 0.667 32.106 31.700 -0.435 0.000 0.855 229 I N 3.714 124.195 120.570 -0.148 0.000 2.692 229 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 229 I C 1.470 177.693 176.117 0.177 0.000 1.191 229 I CA -0.407 60.932 61.300 0.065 0.000 1.128 229 I CB 0.217 38.338 38.000 0.202 0.000 1.585 229 I HN 0.326 nan 8.210 nan 0.000 0.558 230 R N 1.536 122.085 120.500 0.082 0.000 2.113 230 R HA -0.178 4.162 4.340 -0.000 0.000 0.244 230 R C 0.783 177.411 176.300 0.545 0.000 1.142 230 R CA 1.522 57.751 56.100 0.214 0.000 0.953 230 R CB -0.073 30.156 30.300 -0.118 0.000 0.860 230 R HN 0.466 nan 8.270 nan 0.000 0.438 231 D N -0.234 120.410 120.400 0.407 0.000 2.363 231 D HA -0.096 4.544 4.640 -0.000 0.000 0.226 231 D C 0.134 176.678 176.300 0.407 0.000 1.020 231 D CA 0.028 54.299 54.000 0.452 0.000 0.892 231 D CB -0.350 40.588 40.800 0.229 0.000 0.900 231 D HN 0.148 nan 8.370 nan 0.000 0.531 232 Y N 2.270 122.722 120.300 0.252 0.000 2.863 232 Y HA -0.238 4.312 4.550 -0.000 0.000 0.359 232 Y C 0.796 176.759 175.900 0.106 0.000 1.312 232 Y CA 0.788 58.944 58.100 0.093 0.000 1.650 232 Y CB -0.886 37.522 38.460 -0.087 0.000 1.201 232 Y HN 0.110 nan 8.280 nan 0.000 0.531 233 N N 2.820 121.385 118.700 -0.225 0.000 2.776 233 N HA -0.323 4.417 4.740 -0.000 0.000 0.250 233 N C 1.231 176.719 175.510 -0.036 0.000 1.112 233 N CA 0.797 53.778 53.050 -0.115 0.000 0.733 233 N CB -0.503 37.974 38.487 -0.018 0.000 1.097 233 N HN 0.709 nan 8.380 nan 0.000 0.558 234 K N 1.308 121.638 120.400 -0.116 0.000 2.280 234 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 234 K C 1.198 177.566 176.600 -0.386 0.000 1.047 234 K CA 2.025 57.972 56.287 -0.568 0.000 0.942 234 K CB 0.040 32.260 32.500 -0.467 0.000 0.739 234 K HN 0.427 nan 8.250 nan 0.000 0.457 235 D N -0.844 119.425 120.400 -0.217 0.000 2.312 235 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 235 D C 0.031 176.222 176.300 -0.182 0.000 0.964 235 D CA 0.621 54.520 54.000 -0.169 0.000 0.877 235 D CB 0.135 40.866 40.800 -0.114 0.000 0.924 235 D HN -0.010 nan 8.370 nan 0.000 0.515 236 N N 0.005 118.586 118.700 -0.199 0.000 2.697 236 N HA 0.120 4.860 4.740 -0.000 0.000 0.253 236 N C -2.226 173.141 175.510 -0.239 0.000 1.604 236 N CA -0.770 52.087 53.050 -0.322 0.000 0.772 236 N CB 1.814 40.104 38.487 -0.328 0.000 1.267 236 N HN 0.002 nan 8.380 nan 0.000 0.510 237 P HA -0.132 nan 4.420 nan 0.000 0.213 237 P C 1.436 178.752 177.300 0.027 0.000 1.170 237 P CA 1.441 64.539 63.100 -0.003 0.000 0.902 237 P CB 0.360 32.045 31.700 -0.026 0.000 0.789 238 A N -0.974 121.817 122.820 -0.049 0.000 2.093 238 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 238 A C 0.822 178.505 177.584 0.166 0.000 1.162 238 A CA 1.207 53.262 52.037 0.030 0.000 0.655 238 A CB -1.864 17.136 19.000 0.000 0.000 0.805 238 A HN 0.385 nan 8.150 nan 0.000 0.461 239 H N -0.697 118.427 119.070 0.089 0.000 2.767 239 H HA 0.178 4.734 4.556 -0.000 0.000 0.316 239 H C 1.100 176.525 175.328 0.162 0.000 1.059 239 H CA -1.100 55.015 56.048 0.112 0.000 1.461 239 H CB 0.816 30.646 29.762 0.114 0.000 1.475 239 H HN 0.191 nan 8.280 nan 0.000 0.531 240 R N 2.252 122.915 120.500 0.272 0.000 2.096 240 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 240 R C 0.646 177.157 176.300 0.352 0.000 1.134 240 R CA 0.676 56.929 56.100 0.254 0.000 0.917 240 R CB -0.792 29.582 30.300 0.125 0.000 0.832 240 R HN 0.489 nan 8.270 nan 0.000 0.430 241 F N 3.235 123.299 119.950 0.190 0.000 2.580 241 F HA -0.127 4.400 4.527 -0.000 0.000 0.398 241 F C 0.572 176.525 175.800 0.256 0.000 1.023 241 F CA 0.425 58.541 58.000 0.193 0.000 1.188 241 F CB 0.111 39.195 39.000 0.140 0.000 1.005 241 F HN 0.214 nan 8.300 nan 0.000 0.546 242 R N 2.919 123.233 120.500 -0.311 0.000 3.333 242 R HA -0.197 4.143 4.340 -0.000 0.000 0.256 242 R C 0.163 176.606 176.300 0.237 0.000 1.010 242 R CA 0.243 56.306 56.100 -0.062 0.000 0.680 242 R CB -1.953 28.133 30.300 -0.357 0.000 1.102 242 R HN 0.762 nan 8.270 nan 0.000 0.440 243 A N 0.738 123.729 122.820 0.286 0.000 2.547 243 A HA 0.038 4.358 4.320 -0.000 0.000 0.233 243 A C 0.180 177.960 177.584 0.327 0.000 1.067 243 A CA 0.082 52.298 52.037 0.297 0.000 0.763 243 A CB 0.096 19.272 19.000 0.294 0.000 1.007 243 A HN 0.374 nan 8.150 nan 0.000 0.506 244 Y N 1.812 122.196 120.300 0.141 0.000 2.497 244 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 244 Y C 1.132 176.998 175.900 -0.057 0.000 1.199 244 Y CA 1.145 59.297 58.100 0.088 0.000 1.425 244 Y CB 0.028 38.493 38.460 0.008 0.000 1.291 244 Y HN 1.811 nan 8.280 nan 0.000 0.562 245 G N 3.102 111.202 108.800 -1.167 0.000 2.512 245 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.254 245 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.254 245 G C 0.008 174.373 174.900 -0.892 0.000 1.199 245 G CA -0.321 43.819 45.100 -1.600 0.000 0.941 245 G HN 1.474 nan 8.290 nan 0.000 0.569 246 G N -1.253 107.144 108.800 -0.672 0.000 2.417 246 G HA2 0.657 4.617 3.960 -0.000 0.000 0.334 246 G HA3 0.657 4.617 3.960 -0.000 0.000 0.334 246 G C -0.470 174.331 174.900 -0.165 0.000 1.150 246 G CA 0.730 45.807 45.100 -0.039 0.000 0.923 246 G HN 1.103 nan 8.290 nan 0.000 0.485 247 T N 3.828 118.292 114.554 -0.150 0.000 3.053 247 T HA 0.323 4.673 4.350 -0.000 0.000 0.363 247 T C -1.711 172.416 174.700 -0.956 0.000 1.239 247 T CA -0.920 60.831 62.100 -0.581 0.000 1.071 247 T CB 1.895 70.457 68.868 -0.510 0.000 1.089 247 T HN 0.202 nan 8.240 nan 0.000 0.527 248 P HA -0.178 nan 4.420 nan 0.000 0.218 248 P C 1.851 178.617 177.300 -0.888 0.000 1.152 248 P CA 1.052 63.055 63.100 -1.828 0.000 0.857 248 P CB 0.078 30.979 31.700 -1.333 0.000 0.787 249 G N -0.927 107.411 108.800 -0.770 0.000 2.469 249 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 249 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 249 G C 1.367 176.377 174.900 0.183 0.000 1.150 249 G CA 0.973 45.788 45.100 -0.476 0.000 0.763 249 G HN 0.316 nan 8.290 nan 0.000 0.561 250 H N -0.328 118.882 119.070 0.232 0.000 2.353 250 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 250 H C 2.394 178.048 175.328 0.543 0.000 1.090 250 H CA 1.074 57.345 56.048 0.372 0.000 1.327 250 H CB -0.445 29.563 29.762 0.411 0.000 1.383 250 H HN 0.487 nan 8.280 nan 0.000 0.508 251 W N 0.891 122.402 121.300 0.351 0.000 2.317 251 W HA -0.139 4.521 4.660 -0.000 0.000 0.318 251 W C 2.688 179.355 176.519 0.247 0.000 1.227 251 W CA 0.355 57.868 57.345 0.280 0.000 1.269 251 W CB -1.517 28.022 29.460 0.133 0.000 1.155 251 W HN 0.143 nan 8.180 nan 0.000 0.484 252 I N 0.157 120.933 120.570 0.342 0.000 2.394 252 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 252 I C 2.496 178.746 176.117 0.222 0.000 1.136 252 I CA 1.632 63.055 61.300 0.205 0.000 1.425 252 I CB -0.312 37.656 38.000 -0.053 0.000 1.079 252 I HN 0.038 nan 8.210 nan 0.000 0.425 253 E N -0.076 120.264 120.200 0.234 0.000 2.106 253 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 253 E C 2.000 178.663 176.600 0.106 0.000 0.984 253 E CA 1.401 57.890 56.400 0.148 0.000 0.806 253 E CB -0.192 29.587 29.700 0.133 0.000 0.750 253 E HN 0.546 nan 8.360 nan 0.000 0.458 254 W N 0.430 121.797 121.300 0.113 0.000 2.374 254 W HA -0.061 4.599 4.660 -0.000 0.000 0.288 254 W C 2.272 178.832 176.519 0.069 0.000 1.218 254 W CA 1.215 58.606 57.345 0.077 0.000 1.245 254 W CB -0.553 28.977 29.460 0.116 0.000 1.126 254 W HN 0.206 nan 8.180 nan 0.000 0.545 255 G N 0.181 109.172 108.800 0.319 0.000 2.459 255 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 255 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 255 G C 1.493 176.431 174.900 0.063 0.000 1.183 255 G CA 1.299 46.511 45.100 0.185 0.000 0.776 255 G HN 0.230 nan 8.290 nan 0.000 0.552 256 R N -0.181 120.344 120.500 0.041 0.000 2.073 256 R HA 0.067 4.407 4.340 -0.000 0.000 0.234 256 R C 1.418 177.663 176.300 -0.092 0.000 1.134 256 R CA 0.254 56.307 56.100 -0.079 0.000 0.952 256 R CB -0.535 29.749 30.300 -0.026 0.000 0.850 256 R HN 0.312 nan 8.270 nan 0.000 0.433 260 H N 0.933 119.976 119.070 -0.045 0.000 2.423 260 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 260 H C 2.154 177.469 175.328 -0.022 0.000 1.075 260 H CA 1.612 57.647 56.048 -0.021 0.000 1.342 260 H CB 0.467 30.218 29.762 -0.017 0.000 1.395 260 H HN 0.250 nan 8.280 nan 0.000 0.530 261 L N -0.015 121.246 121.223 0.063 0.000 2.056 261 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 261 L C 2.685 179.520 176.870 -0.058 0.000 1.078 261 L CA 1.363 56.188 54.840 -0.025 0.000 0.749 261 L CB -0.284 41.739 42.059 -0.060 0.000 0.901 261 L HN 0.301 nan 8.230 nan 0.000 0.433 262 H N -0.628 118.340 119.070 -0.169 0.000 2.290 262 H HA -0.217 4.339 4.556 -0.000 0.000 0.298 262 H C 2.106 177.346 175.328 -0.147 0.000 1.087 262 H CA 1.918 57.850 56.048 -0.194 0.000 1.291 262 H CB 0.027 29.660 29.762 -0.215 0.000 1.369 262 H HN 0.387 nan 8.280 nan 0.000 0.492 263 A N 0.949 123.845 122.820 0.127 0.000 1.933 263 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 263 A C 2.616 180.195 177.584 -0.009 0.000 1.175 263 A CA 1.662 53.742 52.037 0.071 0.000 0.628 263 A CB -1.363 17.681 19.000 0.073 0.000 0.814 263 A HN 0.677 nan 8.150 nan 0.000 0.444 264 A N -0.197 122.620 122.820 -0.004 0.000 1.908 264 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 264 A C 2.168 179.705 177.584 -0.079 0.000 1.181 264 A CA 1.561 53.596 52.037 -0.003 0.000 0.627 264 A CB -0.595 18.368 19.000 -0.061 0.000 0.818 264 A HN 0.488 nan 8.150 nan 0.000 0.445 265 L N -0.967 120.161 121.223 -0.157 0.000 2.056 265 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 265 L C 2.595 179.351 176.870 -0.190 0.000 1.078 265 L CA 1.524 56.254 54.840 -0.184 0.000 0.749 265 L CB -0.621 41.294 42.059 -0.239 0.000 0.901 265 L HN 0.467 nan 8.230 nan 0.000 0.433 266 E N 0.317 120.378 120.200 -0.230 0.000 2.110 266 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 266 E C 2.210 178.638 176.600 -0.287 0.000 0.988 266 E CA 1.126 57.384 56.400 -0.238 0.000 0.804 266 E CB -0.142 29.441 29.700 -0.194 0.000 0.745 266 E HN 0.485 nan 8.360 nan 0.000 0.458 267 A N 1.681 124.371 122.820 -0.218 0.000 2.178 267 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 267 A C 1.744 179.142 177.584 -0.309 0.000 1.157 267 A CA 0.950 52.835 52.037 -0.253 0.000 0.689 267 A CB -0.433 18.520 19.000 -0.079 0.000 0.787 267 A HN 0.218 nan 8.150 nan 0.000 0.465 268 R N -2.567 117.811 120.500 -0.203 0.000 2.700 268 R HA 0.409 4.749 4.340 -0.000 0.000 0.377 268 R C -0.600 175.775 176.300 0.125 0.000 1.130 268 R CA -0.491 55.599 56.100 -0.017 0.000 1.055 268 R CB -0.841 29.479 30.300 0.033 0.000 1.387 268 R HN 0.088 nan 8.270 nan 0.000 0.580 269 F N 0.426 120.356 119.950 -0.033 0.000 3.090 269 F HA -0.291 4.236 4.527 -0.000 0.000 0.282 269 F C 0.052 175.822 175.800 -0.050 0.000 0.923 269 F CA 1.251 59.228 58.000 -0.038 0.000 0.977 269 F CB -1.451 37.533 39.000 -0.026 0.000 0.954 269 F HN 0.483 nan 8.300 nan 0.000 0.695 270 E N 0.098 120.304 120.200 0.010 0.000 2.171 270 E HA 0.374 4.724 4.350 -0.000 0.000 0.271 270 E C -0.147 176.396 176.600 -0.094 0.000 0.916 270 E CA -0.622 55.763 56.400 -0.025 0.000 0.774 270 E CB 1.301 30.976 29.700 -0.042 0.000 1.128 270 E HN 0.078 nan 8.360 nan 0.000 0.403 271 T N 6.783 121.289 114.554 -0.079 0.000 2.769 271 T HA 0.169 4.519 4.350 -0.000 0.000 0.293 271 T C -2.135 172.461 174.700 -0.174 0.000 0.931 271 T CA -0.916 61.111 62.100 -0.121 0.000 1.139 271 T CB 0.483 69.308 68.868 -0.070 0.000 0.881 271 T HN 0.375 nan 8.240 nan 0.000 0.532 272 P HA 0.286 nan 4.420 nan 0.000 0.275 272 P C -2.716 174.424 177.300 -0.266 0.000 1.228 272 P CA -1.658 61.228 63.100 -0.356 0.000 0.786 272 P CB -0.114 31.177 31.700 -0.681 0.000 0.927 273 P HA 0.007 nan 4.420 nan 0.000 0.266 273 P C 0.897 178.040 177.300 -0.261 0.000 1.195 273 P CA 0.193 63.158 63.100 -0.225 0.000 0.768 273 P CB 0.226 31.736 31.700 -0.316 0.000 0.838 274 A N 4.632 127.412 122.820 -0.067 0.000 1.972 274 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 274 A C 1.778 179.365 177.584 0.005 0.000 1.169 274 A CA 1.277 53.310 52.037 -0.007 0.000 0.635 274 A CB -1.383 17.655 19.000 0.062 0.000 0.810 274 A HN 0.856 nan 8.150 nan 0.000 0.446 275 W N 0.026 121.295 121.300 -0.052 0.000 2.421 275 W HA -0.057 4.603 4.660 -0.000 0.000 0.270 275 W C 1.183 177.687 176.519 -0.026 0.000 1.233 275 W CA 0.727 58.034 57.345 -0.062 0.000 1.226 275 W CB -1.071 28.191 29.460 -0.331 0.000 1.121 275 W HN 0.264 nan 8.180 nan 0.000 0.579 276 L N 0.812 121.670 121.223 -0.607 0.000 2.017 276 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 276 L C 2.789 179.559 176.870 -0.167 0.000 1.073 276 L CA 1.338 55.881 54.840 -0.495 0.000 0.745 276 L CB -1.062 40.671 42.059 -0.543 0.000 0.894 276 L HN 0.027 nan 8.230 nan 0.000 0.432 277 L N -0.290 120.851 121.223 -0.137 0.000 2.109 277 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 277 L C 2.356 179.187 176.870 -0.066 0.000 1.086 277 L CA 1.594 56.343 54.840 -0.152 0.000 0.760 277 L CB -0.425 41.519 42.059 -0.191 0.000 0.910 277 L HN 0.188 nan 8.230 nan 0.000 0.437 278 E N -0.394 119.816 120.200 0.016 0.000 2.051 278 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 278 E C 1.656 178.295 176.600 0.064 0.000 0.991 278 E CA 1.466 57.907 56.400 0.069 0.000 0.799 278 E CB -0.192 29.604 29.700 0.160 0.000 0.748 278 E HN 0.541 nan 8.360 nan 0.000 0.449 279 D N 0.341 120.842 120.400 0.167 0.000 2.224 279 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 279 D C 1.817 178.115 176.300 -0.003 0.000 0.965 279 D CA 1.014 55.122 54.000 0.180 0.000 0.852 279 D CB -0.176 40.901 40.800 0.461 0.000 0.947 279 D HN 0.156 nan 8.370 nan 0.000 0.494 280 A N 1.207 124.033 122.820 0.009 0.000 1.873 280 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 280 A C 2.070 179.646 177.584 -0.013 0.000 1.186 280 A CA 1.316 53.352 52.037 -0.002 0.000 0.616 280 A CB -0.326 18.626 19.000 -0.080 0.000 0.823 280 A HN 0.115 nan 8.150 nan 0.000 0.442 281 K N -0.650 119.717 120.400 -0.056 0.000 2.057 281 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 281 K C 2.144 178.737 176.600 -0.011 0.000 1.049 281 K CA 1.031 57.328 56.287 0.017 0.000 0.931 281 K CB -0.469 32.041 32.500 0.016 0.000 0.714 281 K HN 0.468 nan 8.250 nan 0.000 0.440 282 G N 1.707 110.309 108.800 -0.330 0.000 2.480 282 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 282 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 282 G C 1.488 176.062 174.900 -0.542 0.000 1.200 282 G CA 0.844 45.385 45.100 -0.931 0.000 0.782 282 G HN 0.104 nan 8.290 nan 0.000 0.554 283 L N -0.840 120.205 121.223 -0.295 0.000 2.046 283 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 283 L C 2.578 179.594 176.870 0.243 0.000 1.077 283 L CA 1.069 55.972 54.840 0.105 0.000 0.747 283 L CB -0.466 41.725 42.059 0.220 0.000 0.896 283 L HN 0.236 nan 8.230 nan 0.000 0.432 284 F N 0.053 120.059 119.950 0.093 0.000 2.095 284 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 284 F C 2.862 178.755 175.800 0.154 0.000 1.104 284 F CA 2.014 60.092 58.000 0.130 0.000 1.232 284 F CB -0.396 38.695 39.000 0.152 0.000 0.987 284 F HN 0.160 nan 8.300 nan 0.000 0.475 285 H N 0.382 119.609 119.070 0.261 0.000 2.319 285 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 285 H C 2.132 177.533 175.328 0.122 0.000 1.092 285 H CA 1.740 57.892 56.048 0.172 0.000 1.302 285 H CB -0.566 29.291 29.762 0.160 0.000 1.373 285 H HN 0.347 nan 8.280 nan 0.000 0.497 286 A N 0.200 123.221 122.820 0.334 0.000 1.940 286 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 286 A C 2.663 180.473 177.584 0.376 0.000 1.176 286 A CA 2.134 54.392 52.037 0.368 0.000 0.631 286 A CB -1.041 18.183 19.000 0.373 0.000 0.814 286 A HN 0.573 nan 8.150 nan 0.000 0.446 287 T N 0.376 115.103 114.554 0.287 0.000 2.821 287 T HA -0.082 4.267 4.350 -0.000 0.000 0.267 287 T C 1.766 176.491 174.700 0.042 0.000 1.046 287 T CA 1.353 63.508 62.100 0.092 0.000 1.139 287 T CB -0.239 68.542 68.868 -0.145 0.000 0.871 287 T HN 0.329 nan 8.240 nan 0.000 0.454 288 I N 1.219 121.730 120.570 -0.098 0.000 2.202 288 I HA -0.052 4.118 4.170 -0.000 0.000 0.242 288 I C 2.584 178.712 176.117 0.018 0.000 1.091 288 I CA 1.147 62.387 61.300 -0.100 0.000 1.368 288 I CB -1.147 36.620 38.000 -0.389 0.000 1.058 288 I HN 0.219 nan 8.210 nan 0.000 0.410 289 R N 1.125 121.587 120.500 -0.063 0.000 2.122 289 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 289 R C 1.860 178.207 176.300 0.079 0.000 1.129 289 R CA 2.537 58.629 56.100 -0.013 0.000 0.925 289 R CB -0.108 30.171 30.300 -0.034 0.000 0.850 289 R HN 0.353 nan 8.270 nan 0.000 0.431 290 D N -0.896 119.582 120.400 0.130 0.000 2.162 290 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 290 D C 1.507 177.824 176.300 0.028 0.000 0.964 290 D CA 1.355 55.420 54.000 0.109 0.000 0.847 290 D CB -0.026 40.896 40.800 0.203 0.000 0.988 290 D HN 0.423 nan 8.370 nan 0.000 0.480 291 A N -0.002 122.831 122.820 0.022 0.000 2.115 291 A HA 0.010 4.330 4.320 -0.000 0.000 0.211 291 A C 0.783 178.413 177.584 0.077 0.000 1.169 291 A CA -0.343 51.706 52.037 0.020 0.000 0.787 291 A CB -0.269 18.694 19.000 -0.061 0.000 0.858 291 A HN 0.288 nan 8.150 nan 0.000 0.474 292 W N 0.919 122.140 121.300 -0.131 0.000 2.304 292 W HA 0.379 5.039 4.660 -0.000 0.000 0.313 292 W C 0.430 176.803 176.519 -0.243 0.000 1.323 292 W CA -0.384 56.687 57.345 -0.457 0.000 1.223 292 W CB 0.301 29.449 29.460 -0.520 0.000 1.237 292 W HN 0.593 nan 8.180 nan 0.000 0.535 293 A N 6.944 128.994 122.820 -1.284 0.000 2.151 293 A HA -0.229 4.091 4.320 -0.000 0.000 0.271 293 A C -1.667 175.679 177.584 -0.398 0.000 1.348 293 A CA 0.980 52.476 52.037 -0.903 0.000 0.763 293 A CB -1.298 17.063 19.000 -1.065 0.000 1.117 293 A HN 0.572 nan 8.150 nan 0.000 0.342 294 P HA 0.123 nan 4.420 nan 0.000 0.267 294 P C -0.009 177.224 177.300 -0.113 0.000 1.289 294 P CA 0.918 63.938 63.100 -0.133 0.000 0.866 294 P CB 0.370 32.017 31.700 -0.089 0.000 1.309 295 D N -1.248 119.064 120.400 -0.148 0.000 2.696 295 D HA 0.277 4.917 4.640 -0.000 0.000 0.269 295 D C 1.194 177.428 176.300 -0.109 0.000 1.319 295 D CA -0.404 53.530 54.000 -0.111 0.000 0.826 295 D CB -0.370 40.367 40.800 -0.106 0.000 1.086 295 D HN 0.151 nan 8.370 nan 0.000 0.481 296 G N -0.925 107.807 108.800 -0.115 0.000 2.175 296 G HA2 0.067 4.027 3.960 -0.000 0.000 0.244 296 G HA3 0.067 4.027 3.960 -0.000 0.000 0.244 296 G C 0.295 175.128 174.900 -0.111 0.000 0.982 296 G CA -0.033 45.010 45.100 -0.094 0.000 0.641 296 G HN 1.042 nan 8.290 nan 0.000 0.527 297 A N -0.423 122.298 122.820 -0.166 0.000 2.572 297 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 297 A C -0.454 176.952 177.584 -0.297 0.000 1.072 297 A CA -0.187 51.743 52.037 -0.177 0.000 0.691 297 A CB 1.207 20.106 19.000 -0.168 0.000 1.291 297 A HN 0.089 nan 8.150 nan 0.000 0.404 298 D N 0.058 120.310 120.400 -0.247 0.000 2.352 298 D HA 0.490 5.130 4.640 -0.000 0.000 0.238 298 D C 0.809 176.750 176.300 -0.599 0.000 1.286 298 D CA 1.900 55.618 54.000 -0.469 0.000 0.923 298 D CB 0.732 41.573 40.800 0.067 0.000 1.146 298 D HN 1.564 nan 8.370 nan 0.000 0.471 299 G N -0.943 107.070 108.800 -1.313 0.000 2.570 299 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 299 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 299 G C -1.202 173.185 174.900 -0.854 0.000 1.257 299 G CA -0.970 43.555 45.100 -0.958 0.000 0.846 299 G HN 0.262 nan 8.290 nan 0.000 0.627 300 F N 0.590 120.330 119.950 -0.350 0.000 2.415 300 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 300 F C 1.353 176.984 175.800 -0.281 0.000 1.119 300 F CA -0.326 57.508 58.000 -0.276 0.000 1.069 300 F CB 1.817 40.632 39.000 -0.309 0.000 1.124 300 F HN 0.559 nan 8.300 nan 0.000 0.472 301 V N 1.739 121.611 119.914 -0.069 0.000 3.051 301 V HA 0.045 4.165 4.120 -0.000 0.000 0.306 301 V C 0.459 176.469 176.094 -0.139 0.000 1.083 301 V CA -0.406 61.834 62.300 -0.100 0.000 1.104 301 V CB 0.596 32.351 31.823 -0.114 0.000 1.027 301 V HN 0.846 nan 8.190 nan 0.000 0.483 302 Y N 2.495 122.660 120.300 -0.226 0.000 2.138 302 Y HA 0.111 4.661 4.550 -0.000 0.000 0.286 302 Y C 1.755 177.484 175.900 -0.285 0.000 1.115 302 Y CA 1.480 59.409 58.100 -0.284 0.000 1.105 302 Y CB -0.065 38.278 38.460 -0.196 0.000 1.004 302 Y HN 0.934 nan 8.280 nan 0.000 0.494 303 S N -0.383 115.212 115.700 -0.175 0.000 2.621 303 S HA 0.750 5.220 4.470 -0.000 0.000 0.302 303 S C -0.838 173.635 174.600 -0.212 0.000 1.093 303 S CA -0.696 57.353 58.200 -0.251 0.000 1.017 303 S CB 2.229 65.398 63.200 -0.053 0.000 1.077 303 S HN 0.018 nan 8.310 nan 0.000 0.517 307 W N 0.330 121.662 121.300 0.053 0.000 2.825 307 W HA 0.071 4.730 4.660 -0.000 0.000 0.243 307 W C 1.143 177.691 176.519 0.048 0.000 1.293 307 W CA -0.078 57.285 57.345 0.030 0.000 1.403 307 W CB 0.404 29.870 29.460 0.009 0.000 1.134 307 W HN 0.226 nan 8.180 nan 0.000 0.666 308 D N -0.878 119.673 120.400 0.252 0.000 2.395 308 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 308 D C 1.762 178.153 176.300 0.152 0.000 1.110 308 D CA 0.859 54.966 54.000 0.179 0.000 0.835 308 D CB 0.477 41.359 40.800 0.138 0.000 0.965 308 D HN 0.192 nan 8.370 nan 0.000 0.505 309 G N 1.958 110.857 108.800 0.165 0.000 2.157 309 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 309 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 309 G C 0.392 175.343 174.900 0.086 0.000 0.979 309 G CA -0.031 45.162 45.100 0.156 0.000 0.650 309 G HN 0.325 nan 8.290 nan 0.000 0.529 310 K N 1.226 121.663 120.400 0.062 0.000 2.234 310 K HA 0.493 4.812 4.320 -0.000 0.000 0.282 310 K C -2.161 174.438 176.600 -0.001 0.000 1.039 310 K CA -1.976 54.329 56.287 0.030 0.000 0.928 310 K CB 1.063 33.587 32.500 0.039 0.000 1.039 310 K HN 0.024 nan 8.250 nan 0.000 0.470 311 P HA -0.017 nan 4.420 nan 0.000 0.269 311 P C -0.145 177.141 177.300 -0.023 0.000 1.217 311 P CA 0.196 63.270 63.100 -0.043 0.000 0.783 311 P CB 0.629 32.297 31.700 -0.054 0.000 0.898 312 I N -0.587 119.970 120.570 -0.021 0.000 3.626 312 I HA 0.058 4.228 4.170 -0.000 0.000 0.256 312 I C -0.130 175.994 176.117 0.012 0.000 1.105 312 I CA 0.033 61.337 61.300 0.007 0.000 1.656 312 I CB 0.047 38.069 38.000 0.036 0.000 1.672 312 I HN -0.082 nan 8.210 nan 0.000 0.421 313 V N 3.322 123.257 119.914 0.036 0.000 2.389 313 V HA 0.204 4.324 4.120 -0.000 0.000 0.264 313 V C 0.897 177.007 176.094 0.025 0.000 1.049 313 V CA 0.119 62.452 62.300 0.056 0.000 0.932 313 V CB 0.625 32.538 31.823 0.149 0.000 1.011 313 V HN 0.310 nan 8.190 nan 0.000 0.475 314 R N 1.793 122.288 120.500 -0.009 0.000 2.317 314 R HA 0.135 4.475 4.340 -0.000 0.000 0.208 314 R C 0.197 176.468 176.300 -0.048 0.000 0.914 314 R CA -0.192 55.884 56.100 -0.041 0.000 1.060 314 R CB 0.343 30.610 30.300 -0.055 0.000 1.015 314 R HN 0.642 nan 8.270 nan 0.000 0.498 315 E N 1.677 121.857 120.200 -0.034 0.000 2.415 315 E HA -0.013 4.337 4.350 -0.000 0.000 0.262 315 E C -0.237 176.339 176.600 -0.041 0.000 1.038 315 E CA 0.331 56.703 56.400 -0.047 0.000 0.921 315 E CB 0.505 30.172 29.700 -0.054 0.000 0.950 315 E HN -0.127 nan 8.360 nan 0.000 0.438 316 R N 2.227 122.704 120.500 -0.039 0.000 2.235 316 R HA 0.260 4.600 4.340 -0.000 0.000 0.338 316 R C -0.666 175.630 176.300 -0.006 0.000 1.087 316 R CA -0.548 55.541 56.100 -0.017 0.000 0.948 316 R CB -0.346 29.976 30.300 0.037 0.000 1.099 316 R HN 0.218 nan 8.270 nan 0.000 0.483 317 V N 3.393 123.268 119.914 -0.065 0.000 2.953 317 V HA 0.166 4.286 4.120 -0.000 0.000 0.304 317 V C 2.133 178.172 176.094 -0.090 0.000 1.073 317 V CA -0.377 61.866 62.300 -0.095 0.000 1.064 317 V CB 1.432 33.131 31.823 -0.207 0.000 1.047 317 V HN 0.711 nan 8.190 nan 0.000 0.478 318 R N 2.383 122.898 120.500 0.023 0.000 2.062 318 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 318 R C 2.273 178.576 176.300 0.006 0.000 1.136 318 R CA 2.339 58.508 56.100 0.114 0.000 0.948 318 R CB -0.248 30.190 30.300 0.229 0.000 0.845 318 R HN 0.942 nan 8.270 nan 0.000 0.430 319 W N 0.562 121.788 121.300 -0.123 0.000 2.342 319 W HA -0.024 4.636 4.660 -0.000 0.000 0.297 319 W C -1.355 174.996 176.519 -0.280 0.000 1.213 319 W CA 0.450 57.586 57.345 -0.349 0.000 1.251 319 W CB -1.960 26.962 29.460 -0.896 0.000 1.136 319 W HN 0.125 nan 8.180 nan 0.000 0.526 320 P HA -0.225 nan 4.420 nan 0.000 0.215 320 P C 2.105 179.040 177.300 -0.608 0.000 1.157 320 P CA 2.390 64.968 63.100 -0.871 0.000 0.874 320 P CB -0.399 30.657 31.700 -1.075 0.000 0.790 321 I N -1.249 119.086 120.570 -0.391 0.000 2.439 321 I HA -0.155 4.014 4.170 -0.000 0.000 0.251 321 I C 1.798 177.783 176.117 -0.219 0.000 1.139 321 I CA 0.978 62.086 61.300 -0.320 0.000 1.438 321 I CB -0.103 37.871 38.000 -0.044 0.000 1.085 321 I HN -0.234 nan 8.210 nan 0.000 0.427 322 V N 1.198 121.065 119.914 -0.078 0.000 2.332 322 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 322 V C 2.490 178.608 176.094 0.040 0.000 1.055 322 V CA 1.829 64.117 62.300 -0.019 0.000 1.038 322 V CB -0.734 31.066 31.823 -0.039 0.000 0.651 322 V HN 0.437 nan 8.190 nan 0.000 0.450 323 E N 0.361 120.594 120.200 0.055 0.000 2.106 323 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 323 E C 1.409 178.033 176.600 0.040 0.000 0.984 323 E CA 0.933 57.413 56.400 0.133 0.000 0.806 323 E CB -0.546 29.283 29.700 0.215 0.000 0.750 323 E HN 0.611 nan 8.360 nan 0.000 0.458 327 T N 2.231 116.956 114.554 0.286 0.000 2.788 327 T HA 0.120 4.470 4.350 -0.000 0.000 0.268 327 T C 2.686 177.484 174.700 0.162 0.000 1.044 327 T CA 2.138 64.359 62.100 0.203 0.000 1.139 327 T CB -0.293 68.745 68.868 0.284 0.000 0.867 327 T HN 0.569 nan 8.240 nan 0.000 0.454 328 A N 0.900 123.992 122.820 0.453 0.000 1.908 328 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 328 A C 2.093 179.804 177.584 0.212 0.000 1.181 328 A CA 1.774 54.066 52.037 0.426 0.000 0.627 328 A CB -1.078 18.471 19.000 0.914 0.000 0.818 328 A HN 0.606 nan 8.150 nan 0.000 0.445 329 Y N 0.656 121.025 120.300 0.116 0.000 2.181 329 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 329 Y C 2.601 178.301 175.900 -0.334 0.000 1.146 329 Y CA 1.276 59.146 58.100 -0.384 0.000 1.164 329 Y CB -0.640 37.629 38.460 -0.319 0.000 0.982 329 Y HN 0.300 nan 8.280 nan 0.000 0.515 330 A N 0.468 123.067 122.820 -0.367 0.000 1.902 330 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 330 A C 2.323 179.570 177.584 -0.561 0.000 1.181 330 A CA 1.892 53.634 52.037 -0.492 0.000 0.623 330 A CB -1.162 17.639 19.000 -0.330 0.000 0.818 330 A HN 0.564 nan 8.150 nan 0.000 0.443 331 L N -2.131 118.731 121.223 -0.602 0.000 2.093 331 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 331 L C 2.575 179.022 176.870 -0.705 0.000 1.085 331 L CA 1.579 55.908 54.840 -0.851 0.000 0.755 331 L CB -0.579 40.535 42.059 -1.574 0.000 0.904 331 L HN 0.620 nan 8.230 nan 0.000 0.435 332 Y N 0.970 120.909 120.300 -0.602 0.000 2.145 332 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 332 Y C 2.614 178.293 175.900 -0.369 0.000 1.145 332 Y CA 2.156 60.089 58.100 -0.279 0.000 1.148 332 Y CB -0.617 37.737 38.460 -0.176 0.000 0.981 332 Y HN 0.043 nan 8.280 nan 0.000 0.507 333 T N 1.162 115.341 114.554 -0.625 0.000 2.803 333 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 333 T C 1.769 176.176 174.700 -0.489 0.000 1.052 333 T CA 1.874 63.601 62.100 -0.622 0.000 1.136 333 T CB -0.370 68.087 68.868 -0.685 0.000 0.864 333 T HN 0.350 nan 8.240 nan 0.000 0.467 334 L N 0.708 121.649 121.223 -0.470 0.000 2.585 334 L HA 0.147 4.487 4.340 -0.000 0.000 0.226 334 L C 2.442 179.122 176.870 -0.316 0.000 1.113 334 L CA 0.907 55.513 54.840 -0.391 0.000 0.876 334 L CB -0.088 41.687 42.059 -0.473 0.000 1.072 334 L HN 0.404 nan 8.230 nan 0.000 0.468 335 T N -6.894 107.472 114.554 -0.313 0.000 2.954 335 T HA 0.076 4.426 4.350 -0.000 0.000 0.252 335 T C 0.727 175.319 174.700 -0.179 0.000 0.983 335 T CA 0.314 62.307 62.100 -0.180 0.000 0.941 335 T CB 0.347 69.183 68.868 -0.053 0.000 1.141 335 T HN 0.067 nan 8.240 nan 0.000 0.500 336 D N 1.472 121.656 120.400 -0.360 0.000 2.911 336 D HA -0.143 4.497 4.640 -0.000 0.000 0.227 336 D C -0.714 175.526 176.300 -0.101 0.000 1.164 336 D CA 0.980 54.697 54.000 -0.471 0.000 0.782 336 D CB -1.080 39.531 40.800 -0.314 0.000 1.094 336 D HN 0.582 nan 8.370 nan 0.000 0.425 337 D N -0.850 119.601 120.400 0.085 0.000 2.317 337 D HA 0.241 4.881 4.640 -0.000 0.000 0.252 337 D C 0.895 177.358 176.300 0.271 0.000 1.174 337 D CA -0.047 54.048 54.000 0.159 0.000 0.866 337 D CB 1.110 42.002 40.800 0.154 0.000 1.127 337 D HN 0.038 nan 8.370 nan 0.000 0.467 338 S N 3.061 118.862 115.700 0.168 0.000 2.440 338 S HA -0.264 4.206 4.470 -0.000 0.000 0.238 338 S C 1.820 176.420 174.600 0.001 0.000 1.010 338 S CA 1.307 59.586 58.200 0.132 0.000 0.972 338 S CB -0.190 63.032 63.200 0.036 0.000 0.774 338 S HN 0.761 nan 8.310 nan 0.000 0.501 339 Q N 0.387 120.124 119.800 -0.106 0.000 2.135 339 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 339 Q C 1.505 177.441 176.000 -0.107 0.000 0.981 339 Q CA 1.730 57.404 55.803 -0.215 0.000 0.856 339 Q CB -0.783 27.785 28.738 -0.284 0.000 0.902 339 Q HN 0.646 nan 8.270 nan 0.000 0.425 340 Y N 1.152 121.557 120.300 0.175 0.000 2.242 340 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 340 Y C 2.437 178.478 175.900 0.236 0.000 1.137 340 Y CA 1.326 59.558 58.100 0.221 0.000 1.181 340 Y CB -0.017 38.518 38.460 0.125 0.000 0.989 340 Y HN 0.309 nan 8.280 nan 0.000 0.527 341 E N 0.748 121.091 120.200 0.238 0.000 2.106 341 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 341 E C 1.717 178.156 176.600 -0.268 0.000 0.984 341 E CA 1.289 57.600 56.400 -0.148 0.000 0.806 341 E CB 0.018 29.482 29.700 -0.393 0.000 0.750 341 E HN 0.534 nan 8.360 nan 0.000 0.458 342 E N -0.321 119.716 120.200 -0.273 0.000 2.051 342 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 342 E C 1.760 178.055 176.600 -0.507 0.000 0.991 342 E CA 1.334 57.469 56.400 -0.441 0.000 0.799 342 E CB -0.240 29.166 29.700 -0.490 0.000 0.748 342 E HN 0.436 nan 8.360 nan 0.000 0.449 343 W N 0.211 121.226 121.300 -0.474 0.000 2.335 343 W HA -0.233 4.427 4.660 -0.000 0.000 0.311 343 W C 2.316 178.306 176.519 -0.882 0.000 1.213 343 W CA 1.057 57.813 57.345 -0.982 0.000 1.274 343 W CB -0.563 28.273 29.460 -1.040 0.000 1.148 343 W HN 0.171 nan 8.180 nan 0.000 0.498 344 Y N 1.555 121.778 120.300 -0.129 0.000 2.081 344 Y HA -0.400 4.150 4.550 -0.000 0.000 0.280 344 Y C 2.366 178.304 175.900 0.063 0.000 1.163 344 Y CA 2.557 60.754 58.100 0.162 0.000 1.135 344 Y CB -0.851 37.709 38.460 0.167 0.000 0.970 344 Y HN 0.063 nan 8.280 nan 0.000 0.498 345 Q N 0.081 119.713 119.800 -0.280 0.000 2.084 345 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 345 Q C 2.346 178.187 176.000 -0.266 0.000 0.978 345 Q CA 1.896 57.335 55.803 -0.606 0.000 0.844 345 Q CB -0.310 27.695 28.738 -1.222 0.000 0.898 345 Q HN 0.470 nan 8.270 nan 0.000 0.426 346 K N 0.134 120.341 120.400 -0.322 0.000 2.063 346 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 346 K C 1.624 178.272 176.600 0.080 0.000 1.048 346 K CA 1.366 57.531 56.287 -0.203 0.000 0.928 346 K CB -0.011 32.227 32.500 -0.436 0.000 0.713 346 K HN 0.273 nan 8.250 nan 0.000 0.442 347 W N -0.220 121.108 121.300 0.045 0.000 2.467 347 W HA -0.092 4.568 4.660 -0.000 0.000 0.275 347 W C 1.742 178.338 176.519 0.128 0.000 1.239 347 W CA 0.100 57.486 57.345 0.070 0.000 1.266 347 W CB -1.154 28.304 29.460 -0.004 0.000 1.112 347 W HN 0.255 nan 8.180 nan 0.000 0.576 348 W N 0.936 122.389 121.300 0.255 0.000 2.381 348 W HA -0.182 4.478 4.660 -0.000 0.000 0.301 348 W C 2.091 178.715 176.519 0.175 0.000 1.205 348 W CA 1.102 58.565 57.345 0.197 0.000 1.285 348 W CB -0.317 29.233 29.460 0.150 0.000 1.133 348 W HN -0.278 nan 8.180 nan 0.000 0.521 349 D N -0.931 119.718 120.400 0.415 0.000 2.104 349 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 349 D C 1.599 178.049 176.300 0.251 0.000 0.994 349 D CA 1.562 55.718 54.000 0.260 0.000 0.830 349 D CB -0.957 39.945 40.800 0.171 0.000 0.959 349 D HN 0.220 nan 8.370 nan 0.000 0.452 350 Y N 0.997 121.447 120.300 0.249 0.000 2.128 350 Y HA -0.304 4.245 4.550 -0.000 0.000 0.284 350 Y C 2.459 178.498 175.900 0.231 0.000 1.154 350 Y CA 1.576 59.862 58.100 0.310 0.000 1.149 350 Y CB -0.445 38.317 38.460 0.504 0.000 0.976 350 Y HN 0.006 nan 8.280 nan 0.000 0.505 351 C N 0.371 119.931 119.300 0.434 0.000 2.413 351 C HA -0.227 4.233 4.460 -0.000 0.000 0.277 351 C C 2.744 177.678 174.990 -0.093 0.000 1.228 351 C CA 1.448 60.556 59.018 0.149 0.000 1.731 351 C CB -1.452 26.325 27.740 0.063 0.000 2.042 351 C HN 0.760 nan 8.230 nan 0.000 0.468 352 I N 0.542 121.141 120.570 0.049 0.000 2.493 352 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 352 I C 2.507 178.565 176.117 -0.099 0.000 1.160 352 I CA 1.496 62.791 61.300 -0.008 0.000 1.445 352 I CB -0.386 37.677 38.000 0.106 0.000 1.086 352 I HN 0.361 nan 8.210 nan 0.000 0.433 353 K N -0.249 120.025 120.400 -0.210 0.000 2.116 353 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 353 K C 1.425 177.691 176.600 -0.557 0.000 1.052 353 K CA 1.496 57.514 56.287 -0.449 0.000 0.952 353 K CB 0.016 32.086 32.500 -0.718 0.000 0.729 353 K HN 0.410 nan 8.250 nan 0.000 0.446 354 Y N -0.472 119.687 120.300 -0.235 0.000 2.589 354 Y HA 0.243 4.793 4.550 -0.000 0.000 0.271 354 Y C 0.797 176.681 175.900 -0.026 0.000 1.107 354 Y CA -0.814 57.158 58.100 -0.213 0.000 1.273 354 Y CB 0.667 38.839 38.460 -0.481 0.000 1.266 354 Y HN -0.160 nan 8.280 nan 0.000 0.504 358 Y N 1.302 121.529 120.300 -0.123 0.000 2.516 358 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 358 Y C 2.112 177.993 175.900 -0.032 0.000 1.131 358 Y CA 0.601 58.663 58.100 -0.063 0.000 1.281 358 Y CB 0.411 38.853 38.460 -0.030 0.000 1.013 358 Y HN 0.393 nan 8.280 nan 0.000 0.554 359 E N 0.752 121.025 120.200 0.122 0.000 2.028 359 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 359 E C 1.381 178.025 176.600 0.074 0.000 0.984 359 E CA 1.668 58.131 56.400 0.105 0.000 0.800 359 E CB -0.124 29.653 29.700 0.130 0.000 0.758 359 E HN 0.291 nan 8.360 nan 0.000 0.448 360 N N -0.461 118.248 118.700 0.015 0.000 2.282 360 N HA 0.203 4.943 4.740 -0.000 0.000 0.185 360 N C -0.038 175.501 175.510 0.048 0.000 1.099 360 N CA 0.860 53.930 53.050 0.034 0.000 0.878 360 N CB 1.385 39.892 38.487 0.033 0.000 0.993 360 N HN 0.219 nan 8.380 nan 0.000 0.481 361 G N 0.612 109.369 108.800 -0.071 0.000 2.640 361 G HA2 0.081 4.041 3.960 -0.000 0.000 0.686 361 G HA3 0.081 4.041 3.960 -0.000 0.000 0.686 361 G C -0.168 174.410 174.900 -0.536 0.000 1.229 361 G CA -0.194 44.862 45.100 -0.072 0.000 0.796 361 G HN 0.276 nan 8.290 nan 0.000 0.654 362 S N -0.927 114.405 115.700 -0.614 0.000 3.525 362 S HA -0.159 4.311 4.470 -0.000 0.000 0.629 362 S C 0.088 174.548 174.600 -0.233 0.000 2.621 362 S CA 2.101 59.896 58.200 -0.675 0.000 3.752 362 S CB -1.079 61.110 63.200 -1.685 0.000 0.260 362 S HN 2.037 nan 8.310 nan 0.000 1.214 363 W N 0.053 121.000 121.300 -0.587 0.000 2.864 363 W HA 0.661 5.321 4.660 -0.000 0.000 0.343 363 W C -0.635 175.679 176.519 -0.341 0.000 1.109 363 W CA -1.151 55.945 57.345 -0.415 0.000 1.192 363 W CB 0.010 29.362 29.460 -0.180 0.000 1.426 363 W HN 0.681 nan 8.180 nan 0.000 0.529 364 W N 1.445 122.843 121.300 0.163 0.000 2.137 364 W HA 0.176 4.836 4.660 -0.000 0.000 0.344 364 W C 1.619 178.236 176.519 0.164 0.000 1.286 364 W CA -0.062 57.357 57.345 0.123 0.000 1.240 364 W CB 0.470 29.982 29.460 0.086 0.000 1.141 364 W HN 0.346 nan 8.180 nan 0.000 0.579 365 Q N 0.636 120.678 119.800 0.404 0.000 2.339 365 Q HA 0.055 4.395 4.340 -0.000 0.000 0.205 365 Q C -0.194 175.942 176.000 0.227 0.000 0.925 365 Q CA 1.101 57.074 55.803 0.283 0.000 0.898 365 Q CB 0.455 29.345 28.738 0.253 0.000 1.013 365 Q HN 0.533 nan 8.270 nan 0.000 0.504 366 E N -0.934 119.395 120.200 0.215 0.000 2.372 366 E HA 0.478 4.827 4.350 -0.000 0.000 0.279 366 E C -1.697 174.938 176.600 0.059 0.000 0.946 366 E CA -0.498 55.968 56.400 0.110 0.000 0.769 366 E CB 1.098 30.835 29.700 0.062 0.000 1.230 366 E HN 0.139 nan 8.360 nan 0.000 0.442 367 L N 2.028 123.259 121.223 0.014 0.000 2.350 367 L HA 0.450 4.790 4.340 -0.000 0.000 0.260 367 L C -0.435 176.395 176.870 -0.065 0.000 1.015 367 L CA -1.203 53.607 54.840 -0.050 0.000 0.821 367 L CB 1.725 43.756 42.059 -0.046 0.000 1.370 367 L HN 0.649 nan 8.230 nan 0.000 0.416 368 D N 0.825 121.170 120.400 -0.093 0.000 2.398 368 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 368 D C 1.004 177.244 176.300 -0.100 0.000 1.227 368 D CA -0.092 53.857 54.000 -0.085 0.000 0.980 368 D CB 0.924 41.673 40.800 -0.085 0.000 1.106 368 D HN 0.576 nan 8.370 nan 0.000 0.493 369 A N -0.124 122.641 122.820 -0.091 0.000 2.139 369 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 369 A C 1.210 178.714 177.584 -0.133 0.000 1.159 369 A CA 1.461 53.435 52.037 -0.105 0.000 0.662 369 A CB -0.472 18.476 19.000 -0.087 0.000 0.796 369 A HN 0.570 nan 8.150 nan 0.000 0.463 370 D N -0.327 119.990 120.400 -0.137 0.000 2.402 370 D HA 0.060 4.699 4.640 -0.000 0.000 0.216 370 D C -0.317 175.835 176.300 -0.247 0.000 1.128 370 D CA -0.059 53.844 54.000 -0.162 0.000 0.833 370 D CB -0.050 40.681 40.800 -0.115 0.000 0.971 370 D HN 0.369 nan 8.370 nan 0.000 0.503 371 N N 1.260 119.796 118.700 -0.273 0.000 2.780 371 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 371 N C -0.451 174.887 175.510 -0.287 0.000 1.102 371 N CA 0.765 53.570 53.050 -0.408 0.000 0.697 371 N CB -1.181 36.702 38.487 -1.008 0.000 1.028 371 N HN 0.388 nan 8.380 nan 0.000 0.554 372 K N 0.224 120.512 120.400 -0.186 0.000 2.207 372 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 372 K C 0.293 176.767 176.600 -0.210 0.000 0.941 372 K CA -0.788 55.402 56.287 -0.161 0.000 0.825 372 K CB 2.154 34.579 32.500 -0.127 0.000 1.119 372 K HN -0.140 nan 8.250 nan 0.000 0.430 373 V N 2.797 122.511 119.914 -0.333 0.000 2.584 373 V HA -0.049 4.071 4.120 -0.000 0.000 0.303 373 V C 0.250 176.161 176.094 -0.305 0.000 1.035 373 V CA 0.544 62.543 62.300 -0.501 0.000 1.172 373 V CB 0.181 31.402 31.823 -1.002 0.000 0.896 373 V HN 0.776 nan 8.190 nan 0.000 0.486 374 T N 3.813 118.245 114.554 -0.203 0.000 2.932 374 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 374 T C 0.237 174.904 174.700 -0.054 0.000 1.039 374 T CA 0.337 62.373 62.100 -0.107 0.000 1.024 374 T CB 1.628 70.458 68.868 -0.063 0.000 1.090 374 T HN 1.119 nan 8.240 nan 0.000 0.496 381 K N 1.262 121.832 120.400 0.284 0.000 3.209 381 K HA 0.093 4.412 4.320 -0.000 0.000 0.202 381 K C 1.589 178.273 176.600 0.142 0.000 1.109 381 K CA -0.322 56.094 56.287 0.215 0.000 0.968 381 K CB 0.644 33.307 32.500 0.272 0.000 0.732 381 K HN 0.256 nan 8.250 nan 0.000 0.450 382 Q N 0.157 119.893 119.800 -0.107 0.000 2.500 382 Q HA -0.078 4.262 4.340 -0.000 0.000 0.213 382 Q C -0.316 175.502 176.000 -0.304 0.000 0.974 382 Q CA 1.105 56.649 55.803 -0.431 0.000 0.918 382 Q CB -0.138 27.741 28.738 -1.433 0.000 0.980 382 Q HN 0.289 nan 8.270 nan 0.000 0.505 383 D N -0.087 120.251 120.400 -0.103 0.000 2.575 383 D HA 0.445 5.085 4.640 -0.000 0.000 0.236 383 D C 0.354 176.648 176.300 -0.009 0.000 1.075 383 D CA -0.765 53.207 54.000 -0.046 0.000 0.860 383 D CB 1.279 42.135 40.800 0.093 0.000 1.475 383 D HN 0.098 nan 8.370 nan 0.000 0.474 384 I N 0.223 120.773 120.570 -0.033 0.000 4.765 384 I HA 0.223 4.393 4.170 -0.000 0.000 0.349 384 I C 1.000 177.037 176.117 -0.133 0.000 1.278 384 I CA -0.566 60.675 61.300 -0.100 0.000 1.331 384 I CB -0.134 37.834 38.000 -0.054 0.000 1.570 384 I HN 0.412 nan 8.210 nan 0.000 0.538 385 Y N 2.718 122.890 120.300 -0.214 0.000 2.128 385 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 385 Y C 2.566 178.238 175.900 -0.381 0.000 1.154 385 Y CA 2.038 59.984 58.100 -0.256 0.000 1.149 385 Y CB -0.652 37.641 38.460 -0.279 0.000 0.976 385 Y HN 0.176 nan 8.280 nan 0.000 0.505 386 H N 0.535 119.147 119.070 -0.763 0.000 2.387 386 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 386 H C 2.330 177.275 175.328 -0.638 0.000 1.099 386 H CA 1.974 57.508 56.048 -0.857 0.000 1.315 386 H CB -0.363 29.227 29.762 -0.286 0.000 1.380 386 H HN 0.429 nan 8.280 nan 0.000 0.513 387 L N 0.604 121.599 121.223 -0.379 0.000 2.187 387 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 387 L C 2.480 179.185 176.870 -0.275 0.000 1.100 387 L CA 0.609 55.197 54.840 -0.420 0.000 0.765 387 L CB -0.409 41.304 42.059 -0.576 0.000 0.904 387 L HN 0.210 nan 8.230 nan 0.000 0.437 388 L N -1.223 119.821 121.223 -0.299 0.000 2.275 388 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 388 L C 2.220 179.121 176.870 0.052 0.000 1.119 388 L CA 1.023 55.785 54.840 -0.130 0.000 0.790 388 L CB -0.804 41.203 42.059 -0.087 0.000 0.919 388 L HN 0.418 nan 8.230 nan 0.000 0.443 389 H N -0.970 118.077 119.070 -0.037 0.000 2.524 389 H HA -0.108 4.448 4.556 -0.000 0.000 0.282 389 H C 2.148 177.557 175.328 0.134 0.000 1.016 389 H CA 1.057 57.134 56.048 0.047 0.000 1.270 389 H CB 0.215 29.993 29.762 0.028 0.000 1.394 389 H HN 0.598 nan 8.280 nan 0.000 0.568 390 C N -1.483 117.962 119.300 0.242 0.000 3.392 390 C HA 0.351 4.811 4.460 -0.000 0.000 0.301 390 C C 1.743 177.035 174.990 0.504 0.000 1.354 390 C CA -0.605 58.628 59.018 0.358 0.000 1.732 390 C CB -0.549 27.294 27.740 0.173 0.000 2.269 390 C HN 0.378 nan 8.230 nan 0.000 0.673 391 L N 0.576 121.982 121.223 0.305 0.000 2.500 391 L HA 0.213 4.553 4.340 -0.000 0.000 0.219 391 L C 2.297 179.252 176.870 0.142 0.000 1.057 391 L CA 0.690 55.692 54.840 0.270 0.000 0.854 391 L CB 0.179 42.293 42.059 0.091 0.000 1.078 391 L HN 0.212 nan 8.230 nan 0.000 0.480 392 V N -1.179 118.795 119.914 0.098 0.000 3.151 392 V HA 0.019 4.139 4.120 -0.000 0.000 0.241 392 V C 2.268 178.393 176.094 0.053 0.000 1.173 392 V CA 0.047 62.385 62.300 0.064 0.000 1.154 392 V CB 0.477 32.335 31.823 0.059 0.000 0.898 392 V HN 0.099 nan 8.190 nan 0.000 0.473 393 I N 1.220 121.845 120.570 0.091 0.000 2.145 393 I HA -0.179 3.991 4.170 -0.000 0.000 0.244 393 I C -0.178 175.780 176.117 -0.265 0.000 1.075 393 I CA 2.161 63.495 61.300 0.057 0.000 1.332 393 I CB -2.337 35.765 38.000 0.170 0.000 1.033 393 I HN 0.330 nan 8.210 nan 0.000 0.410 394 P HA -0.105 nan 4.420 nan 0.000 0.228 394 P C 1.107 178.056 177.300 -0.584 0.000 1.151 394 P CA 1.271 63.727 63.100 -1.073 0.000 0.770 394 P CB -0.105 31.488 31.700 -0.177 0.000 0.786 395 R N -1.595 118.788 120.500 -0.196 0.000 2.393 395 R HA 0.301 4.641 4.340 -0.000 0.000 0.244 395 R C 0.314 176.633 176.300 0.031 0.000 0.920 395 R CA 0.008 56.096 56.100 -0.020 0.000 1.076 395 R CB 0.158 30.475 30.300 0.028 0.000 1.119 395 R HN 0.226 nan 8.270 nan 0.000 0.524 396 L N 1.058 122.296 121.223 0.025 0.000 2.333 396 L HA 0.547 4.887 4.340 -0.000 0.000 0.263 396 L C -2.309 174.688 176.870 0.211 0.000 1.014 396 L CA -2.581 52.327 54.840 0.113 0.000 0.820 396 L CB 2.255 44.376 42.059 0.103 0.000 1.352 396 L HN -0.178 nan 8.230 nan 0.000 0.421 397 P HA 0.153 nan 4.420 nan 0.000 0.275 397 P C 0.389 177.802 177.300 0.189 0.000 1.266 397 P CA -0.381 62.814 63.100 0.159 0.000 0.793 397 P CB 1.065 32.823 31.700 0.097 0.000 1.074 398 L N -0.946 120.364 121.223 0.145 0.000 2.478 398 L HA 0.152 4.492 4.340 -0.000 0.000 0.223 398 L C 1.156 178.174 176.870 0.247 0.000 1.140 398 L CA 0.639 55.609 54.840 0.216 0.000 0.842 398 L CB -0.353 41.722 42.059 0.028 0.000 0.953 398 L HN 0.392 nan 8.230 nan 0.000 0.452 399 A N 0.170 123.075 122.820 0.142 0.000 2.427 399 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 399 A C -2.467 175.173 177.584 0.093 0.000 1.036 399 A CA -1.063 51.046 52.037 0.120 0.000 0.701 399 A CB 1.083 20.136 19.000 0.088 0.000 1.250 399 A HN -0.181 nan 8.150 nan 0.000 0.412 400 P HA 0.372 nan 4.420 nan 0.000 0.277 400 P C 0.751 178.101 177.300 0.082 0.000 1.276 400 P CA 0.065 63.229 63.100 0.106 0.000 0.788 400 P CB 0.447 32.200 31.700 0.088 0.000 1.114 401 G N -0.535 108.296 108.800 0.051 0.000 2.744 401 G HA2 0.031 3.991 3.960 -0.000 0.000 0.257 401 G HA3 0.031 3.991 3.960 -0.000 0.000 0.257 401 G C 0.932 175.833 174.900 0.001 0.000 1.244 401 G CA -0.318 44.759 45.100 -0.037 0.000 0.916 401 G HN 0.553 nan 8.290 nan 0.000 0.564 402 L N 1.078 122.293 121.223 -0.014 0.000 1.957 402 L HA -0.196 4.143 4.340 -0.000 0.000 0.228 402 L C 3.028 179.947 176.870 0.083 0.000 1.086 402 L CA 3.325 58.209 54.840 0.073 0.000 0.796 402 L CB -1.188 40.966 42.059 0.158 0.000 0.900 402 L HN 0.625 nan 8.230 nan 0.000 0.439 403 A N -0.456 122.427 122.820 0.106 0.000 1.883 403 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 403 A C 0.271 177.879 177.584 0.041 0.000 1.186 403 A CA 2.039 54.109 52.037 0.055 0.000 0.624 403 A CB -2.166 16.875 19.000 0.067 0.000 0.822 403 A HN 0.519 nan 8.150 nan 0.000 0.444 404 P HA -0.165 nan 4.420 nan 0.000 0.215 404 P C 1.761 179.081 177.300 0.032 0.000 1.157 404 P CA 2.120 65.235 63.100 0.026 0.000 0.874 404 P CB -0.126 31.587 31.700 0.022 0.000 0.790 405 A N -0.820 122.027 122.820 0.045 0.000 1.898 405 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 405 A C 2.327 179.940 177.584 0.048 0.000 1.181 405 A CA 1.724 53.792 52.037 0.052 0.000 0.620 405 A CB -1.671 17.370 19.000 0.068 0.000 0.819 405 A HN 0.026 nan 8.150 nan 0.000 0.442 406 V N -0.117 119.826 119.914 0.047 0.000 2.343 406 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 406 V C 3.034 179.148 176.094 0.032 0.000 1.051 406 V CA 1.872 64.198 62.300 0.044 0.000 1.036 406 V CB -1.196 30.654 31.823 0.045 0.000 0.654 406 V HN 0.602 nan 8.190 nan 0.000 0.451 407 A N 0.012 122.848 122.820 0.026 0.000 1.972 407 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 407 A C 2.216 179.809 177.584 0.016 0.000 1.169 407 A CA 1.735 53.782 52.037 0.017 0.000 0.635 407 A CB -0.572 18.437 19.000 0.014 0.000 0.810 407 A HN 0.596 nan 8.150 nan 0.000 0.446 408 A N -1.512 121.320 122.820 0.021 0.000 2.235 408 A HA 0.408 4.728 4.320 -0.000 0.000 0.208 408 A C 1.673 179.273 177.584 0.026 0.000 1.172 408 A CA 1.102 53.152 52.037 0.022 0.000 0.786 408 A CB -1.110 17.907 19.000 0.027 0.000 0.804 408 A HN 1.898 nan 8.150 nan 0.000 0.479 409 G N -0.947 107.870 108.800 0.027 0.000 2.160 409 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 409 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 409 G C 0.466 175.389 174.900 0.038 0.000 1.022 409 G CA 0.408 45.526 45.100 0.030 0.000 0.741 409 G HN 0.537 nan 8.290 nan 0.000 0.508 410 L N -0.788 120.462 121.223 0.044 0.000 2.611 410 L HA 0.343 4.683 4.340 -0.000 0.000 0.229 410 L C 1.350 178.256 176.870 0.059 0.000 1.137 410 L CA -0.585 54.287 54.840 0.053 0.000 0.901 410 L CB 0.042 42.137 42.059 0.059 0.000 1.098 410 L HN 0.257 nan 8.230 nan 0.000 0.456 411 L N 1.440 122.695 121.223 0.055 0.000 2.534 411 L HA -0.016 4.324 4.340 -0.000 0.000 0.271 411 L C 0.452 177.357 176.870 0.059 0.000 1.178 411 L CA 0.952 55.826 54.840 0.056 0.000 0.907 411 L CB -0.380 41.710 42.059 0.052 0.000 1.164 411 L HN 0.206 nan 8.230 nan 0.000 0.482 412 D N 2.657 123.097 120.400 0.067 0.000 3.076 412 D HA -0.293 4.347 4.640 -0.000 0.000 0.218 412 D C 1.377 177.725 176.300 0.079 0.000 1.156 412 D CA 1.177 55.223 54.000 0.077 0.000 0.921 412 D CB -1.127 39.712 40.800 0.066 0.000 1.113 412 D HN 0.571 nan 8.370 nan 0.000 0.418 413 I N 0.944 121.560 120.570 0.077 0.000 2.264 413 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 413 I C 1.585 177.750 176.117 0.080 0.000 1.111 413 I CA 1.714 63.057 61.300 0.071 0.000 1.382 413 I CB 0.028 38.068 38.000 0.066 0.000 1.060 413 I HN 0.066 nan 8.210 nan 0.000 0.418 414 N N 0.769 119.529 118.700 0.100 0.000 2.336 414 N HA 0.195 4.935 4.740 -0.000 0.000 0.189 414 N C 0.640 176.225 175.510 0.125 0.000 1.113 414 N CA 0.652 53.768 53.050 0.110 0.000 0.858 414 N CB -0.111 38.454 38.487 0.131 0.000 0.970 414 N HN 0.385 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 52.114 52.037 0.128 0.000 0.836 415 A CB 0.000 19.072 19.000 0.121 0.000 0.831 415 A HN 0.000 nan 8.150 nan 0.000 0.486