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 1zjn_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.720 174.700 0.033 0.000 1.109 10 T CA 0.000 62.114 62.100 0.023 0.000 1.349 10 T CB 0.000 68.877 68.868 0.015 0.000 0.612 11 L N 2.286 123.528 121.223 0.031 0.000 2.056 11 L HA 0.318 4.657 4.340 -0.002 0.000 0.207 11 L C 0.936 177.847 176.870 0.068 0.000 1.078 11 L CA 1.959 56.824 54.840 0.040 0.000 0.749 11 L CB -0.340 41.734 42.059 0.026 0.000 0.901 11 L HN 0.167 nan 8.230 nan 0.000 0.433 12 N N -0.643 118.100 118.700 0.071 0.000 2.235 12 N HA 0.156 4.895 4.740 -0.002 0.000 0.231 12 N C 1.436 176.979 175.510 0.054 0.000 1.177 12 N CA 0.700 53.802 53.050 0.087 0.000 0.874 12 N CB 0.474 39.023 38.487 0.104 0.000 1.097 12 N HN 0.427 nan 8.380 nan 0.000 0.518 13 G N 1.322 110.151 108.800 0.048 0.000 2.599 13 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.219 13 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.219 13 G C 1.552 176.456 174.900 0.006 0.000 1.193 13 G CA 1.460 46.577 45.100 0.027 0.000 0.778 13 G HN 0.369 nan 8.290 nan 0.000 0.589 14 G N 0.963 109.803 108.800 0.068 0.000 2.556 14 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.220 14 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.220 14 G C 1.792 176.493 174.900 -0.332 0.000 1.156 14 G CA 1.149 46.290 45.100 0.068 0.000 0.766 14 G HN 0.489 nan 8.290 nan 0.000 0.583 15 I N 1.189 121.615 120.570 -0.240 0.000 2.090 15 I HA -0.190 3.979 4.170 -0.002 0.000 0.236 15 I C 3.255 179.229 176.117 -0.237 0.000 1.064 15 I CA 1.912 63.013 61.300 -0.332 0.000 1.324 15 I CB -0.897 37.042 38.000 -0.101 0.000 1.044 15 I HN 0.354 nan 8.210 nan 0.000 0.399 16 T N -2.070 112.416 114.554 -0.115 0.000 2.897 16 T HA -0.192 4.157 4.350 -0.002 0.000 0.271 16 T C 1.450 176.092 174.700 -0.098 0.000 1.084 16 T CA 1.465 63.517 62.100 -0.081 0.000 1.123 16 T CB -0.429 68.420 68.868 -0.031 0.000 0.865 16 T HN 0.249 nan 8.240 nan 0.000 0.496 17 D N 0.844 121.171 120.400 -0.120 0.000 2.103 17 D HA 0.015 4.654 4.640 -0.002 0.000 0.199 17 D C 2.010 178.219 176.300 -0.151 0.000 0.978 17 D CA 1.099 55.038 54.000 -0.101 0.000 0.829 17 D CB -0.419 40.338 40.800 -0.072 0.000 0.981 17 D HN 0.440 nan 8.370 nan 0.000 0.464 18 M N 0.427 119.870 119.600 -0.261 0.000 2.082 18 M HA -0.193 4.286 4.480 -0.002 0.000 0.258 18 M C 1.977 178.126 176.300 -0.253 0.000 1.069 18 M CA 1.455 56.578 55.300 -0.295 0.000 1.102 18 M CB -0.126 32.178 32.600 -0.495 0.000 1.336 18 M HN -0.035 nan 8.290 nan 0.000 0.404 19 L N -0.408 120.679 121.223 -0.227 0.000 2.083 19 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 19 L C 2.349 179.097 176.870 -0.203 0.000 1.083 19 L CA 1.688 56.401 54.840 -0.211 0.000 0.752 19 L CB -1.059 40.954 42.059 -0.076 0.000 0.899 19 L HN 0.436 nan 8.230 nan 0.000 0.433 20 T N -1.004 113.476 114.554 -0.124 0.000 2.674 20 T HA -0.248 4.101 4.350 -0.002 0.000 0.265 20 T C 1.766 176.438 174.700 -0.046 0.000 1.039 20 T CA 1.468 63.530 62.100 -0.063 0.000 1.150 20 T CB -0.157 68.692 68.868 -0.032 0.000 0.864 20 T HN 0.343 nan 8.240 nan 0.000 0.427 21 E N 0.552 120.713 120.200 -0.066 0.000 2.085 21 E HA -0.137 4.211 4.350 -0.002 0.000 0.194 21 E C 2.174 178.748 176.600 -0.043 0.000 0.994 21 E CA 0.928 57.310 56.400 -0.030 0.000 0.801 21 E CB -0.215 29.457 29.700 -0.047 0.000 0.743 21 E HN 0.425 nan 8.360 nan 0.000 0.453 22 L N 0.264 121.365 121.223 -0.203 0.000 1.976 22 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 22 L C 2.733 179.511 176.870 -0.155 0.000 1.071 22 L CA 1.191 55.835 54.840 -0.326 0.000 0.746 22 L CB -0.664 40.886 42.059 -0.848 0.000 0.890 22 L HN 0.203 nan 8.230 nan 0.000 0.432 23 A N 0.390 123.096 122.820 -0.191 0.000 1.903 23 A HA -0.288 4.031 4.320 -0.002 0.000 0.219 23 A C 2.055 179.902 177.584 0.439 0.000 1.191 23 A CA 2.377 54.559 52.037 0.242 0.000 0.638 23 A CB -0.795 18.257 19.000 0.087 0.000 0.823 23 A HN 0.510 nan 8.150 nan 0.000 0.451 24 N N -1.359 117.521 118.700 0.301 0.000 2.223 24 N HA -0.131 4.608 4.740 -0.002 0.000 0.185 24 N C 1.387 177.005 175.510 0.180 0.000 1.016 24 N CA 1.507 54.701 53.050 0.241 0.000 0.863 24 N CB -0.538 38.050 38.487 0.168 0.000 0.983 24 N HN 0.646 nan 8.380 nan 0.000 0.429 25 F N 2.047 122.036 119.950 0.065 0.000 2.325 25 F HA -0.007 4.519 4.527 -0.002 0.000 0.299 25 F C 1.991 177.836 175.800 0.075 0.000 1.090 25 F CA 0.963 58.992 58.000 0.049 0.000 1.392 25 F CB 0.252 39.265 39.000 0.022 0.000 1.053 25 F HN -0.102 nan 8.300 nan 0.000 0.521 26 E N 0.490 120.778 120.200 0.148 0.000 2.170 26 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 26 E C 1.988 178.573 176.600 -0.026 0.000 0.981 26 E CA 0.595 57.039 56.400 0.073 0.000 0.830 26 E CB -0.215 29.681 29.700 0.325 0.000 0.775 26 E HN 0.471 nan 8.360 nan 0.000 0.470 27 K N 0.680 121.074 120.400 -0.010 0.000 2.076 27 K HA -0.033 4.286 4.320 -0.002 0.000 0.204 27 K C 1.600 178.079 176.600 -0.202 0.000 1.051 27 K CA 0.847 57.026 56.287 -0.180 0.000 0.949 27 K CB 0.232 32.432 32.500 -0.499 0.000 0.726 27 K HN -0.057 nan 8.250 nan 0.000 0.443 28 N N -0.080 118.513 118.700 -0.177 0.000 2.368 28 N HA -0.054 4.685 4.740 -0.002 0.000 0.176 28 N C 1.605 176.992 175.510 -0.205 0.000 1.021 28 N CA 0.740 53.689 53.050 -0.169 0.000 0.888 28 N CB 0.428 38.852 38.487 -0.105 0.000 0.995 28 N HN 0.011 nan 8.380 nan 0.000 0.437 29 V N 0.178 119.889 119.914 -0.338 0.000 2.735 29 V HA 0.043 4.162 4.120 -0.002 0.000 0.234 29 V C 1.757 177.627 176.094 -0.374 0.000 1.121 29 V CA 0.889 62.941 62.300 -0.414 0.000 1.160 29 V CB -0.350 31.015 31.823 -0.762 0.000 0.908 29 V HN 0.124 nan 8.190 nan 0.000 0.495 30 S N -0.231 115.178 115.700 -0.485 0.000 2.515 30 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 30 S C 0.706 175.221 174.600 -0.141 0.000 0.987 30 S CA 0.219 58.268 58.200 -0.251 0.000 0.936 30 S CB -0.320 62.771 63.200 -0.181 0.000 0.766 30 S HN 0.682 nan 8.310 nan 0.000 0.528 31 Q N -0.343 119.360 119.800 -0.161 0.000 2.439 31 Q HA -0.217 4.122 4.340 -0.002 0.000 0.325 31 Q C -0.241 175.708 176.000 -0.084 0.000 1.372 31 Q CA 0.557 56.287 55.803 -0.122 0.000 0.909 31 Q CB -2.032 26.643 28.738 -0.105 0.000 1.167 31 Q HN 0.597 nan 8.270 nan 0.000 0.418 32 A N 0.799 123.584 122.820 -0.058 0.000 2.709 32 A HA 0.487 4.806 4.320 -0.002 0.000 0.332 32 A C 1.001 178.583 177.584 -0.003 0.000 1.241 32 A CA -0.392 51.635 52.037 -0.018 0.000 0.782 32 A CB 0.039 19.064 19.000 0.042 0.000 1.109 32 A HN 0.524 nan 8.150 nan 0.000 0.472 33 I N -1.004 119.497 120.570 -0.114 0.000 2.399 33 I HA -0.244 3.925 4.170 -0.002 0.000 0.254 33 I C 1.724 177.841 176.117 0.001 0.000 1.146 33 I CA 1.400 62.655 61.300 -0.075 0.000 1.412 33 I CB -0.635 37.228 38.000 -0.227 0.000 1.076 33 I HN 0.602 nan 8.210 nan 0.000 0.432 34 H N 2.089 121.219 119.070 0.100 0.000 2.333 34 H HA 0.004 4.559 4.556 -0.002 0.000 0.302 34 H C 2.141 177.490 175.328 0.034 0.000 1.075 34 H CA 1.381 57.464 56.048 0.058 0.000 1.348 34 H CB -0.265 29.510 29.762 0.021 0.000 1.393 34 H HN 0.433 nan 8.280 nan 0.000 0.509 35 K N 0.186 120.675 120.400 0.148 0.000 2.148 35 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 35 K C 2.124 178.796 176.600 0.120 0.000 1.050 35 K CA 0.882 57.187 56.287 0.030 0.000 0.942 35 K CB -0.165 32.381 32.500 0.076 0.000 0.724 35 K HN 0.193 nan 8.250 nan 0.000 0.446 36 Y N 2.677 123.036 120.300 0.099 0.000 2.097 36 Y HA -0.284 4.265 4.550 -0.002 0.000 0.282 36 Y C 1.776 177.753 175.900 0.127 0.000 1.152 36 Y CA 1.667 59.853 58.100 0.144 0.000 1.136 36 Y CB -0.375 38.121 38.460 0.060 0.000 0.975 36 Y HN 0.075 nan 8.280 nan 0.000 0.498 37 N N 0.700 119.402 118.700 0.003 0.000 2.084 37 N HA -0.201 4.538 4.740 -0.002 0.000 0.190 37 N C 2.093 177.548 175.510 -0.093 0.000 1.030 37 N CA 1.643 54.633 53.050 -0.099 0.000 0.849 37 N CB -1.076 37.451 38.487 0.067 0.000 1.012 37 N HN 0.535 nan 8.380 nan 0.000 0.423 38 A N 0.772 123.555 122.820 -0.063 0.000 1.903 38 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 38 A C 2.022 179.535 177.584 -0.118 0.000 1.191 38 A CA 1.515 53.480 52.037 -0.120 0.000 0.638 38 A CB -1.095 17.781 19.000 -0.207 0.000 0.823 38 A HN 0.314 nan 8.150 nan 0.000 0.451 39 Y N -0.292 119.967 120.300 -0.069 0.000 2.200 39 Y HA -0.126 4.423 4.550 -0.002 0.000 0.290 39 Y C 2.686 178.506 175.900 -0.133 0.000 1.137 39 Y CA 1.420 59.470 58.100 -0.083 0.000 1.163 39 Y CB -0.415 38.009 38.460 -0.060 0.000 0.988 39 Y HN 0.260 nan 8.280 nan 0.000 0.518 40 R N -0.160 120.296 120.500 -0.072 0.000 2.070 40 R HA -0.181 4.158 4.340 -0.002 0.000 0.233 40 R C 2.220 178.483 176.300 -0.060 0.000 1.137 40 R CA 1.555 57.570 56.100 -0.143 0.000 0.945 40 R CB -0.347 29.759 30.300 -0.323 0.000 0.845 40 R HN 0.073 nan 8.270 nan 0.000 0.430 41 K N 1.204 121.573 120.400 -0.052 0.000 2.044 41 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 41 K C 1.881 178.477 176.600 -0.007 0.000 1.049 41 K CA 1.947 58.222 56.287 -0.020 0.000 0.927 41 K CB -0.522 31.967 32.500 -0.018 0.000 0.713 41 K HN 0.182 nan 8.250 nan 0.000 0.443 42 A N 0.343 123.162 122.820 -0.002 0.000 1.877 42 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 42 A C 2.399 179.987 177.584 0.007 0.000 1.186 42 A CA 2.240 54.281 52.037 0.007 0.000 0.620 42 A CB -1.176 17.843 19.000 0.030 0.000 0.822 42 A HN 0.441 nan 8.150 nan 0.000 0.443 43 A N -0.775 122.051 122.820 0.011 0.000 1.933 43 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 43 A C 2.470 180.056 177.584 0.003 0.000 1.175 43 A CA 2.208 54.244 52.037 -0.002 0.000 0.628 43 A CB -0.940 18.051 19.000 -0.016 0.000 0.814 43 A HN 0.610 nan 8.150 nan 0.000 0.444 44 S N -0.185 115.517 115.700 0.003 0.000 2.348 44 S HA -0.168 4.301 4.470 -0.002 0.000 0.221 44 S C 2.057 176.672 174.600 0.024 0.000 1.033 44 S CA 2.316 60.525 58.200 0.014 0.000 1.010 44 S CB -0.826 62.383 63.200 0.015 0.000 0.891 44 S HN 1.028 nan 8.310 nan 0.000 0.442 45 V N -0.081 119.845 119.914 0.020 0.000 2.667 45 V HA 0.049 4.168 4.120 -0.002 0.000 0.252 45 V C 2.163 178.281 176.094 0.041 0.000 1.065 45 V CA 1.621 63.937 62.300 0.027 0.000 1.083 45 V CB -0.900 30.930 31.823 0.011 0.000 0.692 45 V HN 0.572 nan 8.190 nan 0.000 0.468 46 I N 1.123 121.708 120.570 0.025 0.000 2.286 46 I HA -0.067 4.102 4.170 -0.002 0.000 0.245 46 I C 2.915 179.089 176.117 0.095 0.000 1.104 46 I CA 1.394 62.719 61.300 0.042 0.000 1.397 46 I CB -0.578 37.427 38.000 0.008 0.000 1.072 46 I HN 0.378 nan 8.210 nan 0.000 0.417 47 A N 0.679 123.533 122.820 0.057 0.000 2.019 47 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 47 A C 2.209 179.826 177.584 0.055 0.000 1.164 47 A CA 1.441 53.508 52.037 0.049 0.000 0.644 47 A CB -0.346 18.669 19.000 0.025 0.000 0.805 47 A HN 0.333 nan 8.150 nan 0.000 0.449 48 K N -1.947 118.492 120.400 0.065 0.000 2.365 48 K HA 0.023 4.342 4.320 -0.002 0.000 0.197 48 K C -0.134 176.518 176.600 0.086 0.000 1.042 48 K CA -0.156 56.161 56.287 0.051 0.000 0.987 48 K CB -0.010 32.513 32.500 0.037 0.000 0.779 48 K HN 0.491 nan 8.250 nan 0.000 0.484 49 Y N 3.763 124.052 120.300 -0.018 0.000 2.605 49 Y HA -0.003 4.546 4.550 -0.002 0.000 0.336 49 Y C -1.614 174.255 175.900 -0.052 0.000 1.111 49 Y CA -2.503 55.587 58.100 -0.016 0.000 1.422 49 Y CB 0.805 39.281 38.460 0.027 0.000 1.193 49 Y HN 0.016 nan 8.280 nan 0.000 0.526 50 P HA -0.087 nan 4.420 nan 0.000 0.237 50 P C -0.326 176.611 177.300 -0.604 0.000 1.178 50 P CA 1.149 63.961 63.100 -0.481 0.000 0.766 50 P CB 0.363 31.764 31.700 -0.499 0.000 0.876 51 H N 0.239 118.878 119.070 -0.718 0.000 2.525 51 H HA 0.322 4.877 4.556 -0.002 0.000 0.340 51 H C 0.165 175.423 175.328 -0.117 0.000 1.168 51 H CA -0.598 55.184 56.048 -0.444 0.000 1.247 51 H CB 1.523 30.958 29.762 -0.544 0.000 1.568 51 H HN -0.090 nan 8.280 nan 0.000 0.536 52 K N 2.683 123.167 120.400 0.140 0.000 2.284 52 K HA 0.217 4.536 4.320 -0.002 0.000 0.287 52 K C 0.116 176.842 176.600 0.211 0.000 1.081 52 K CA -0.375 56.004 56.287 0.153 0.000 0.910 52 K CB 0.079 32.637 32.500 0.096 0.000 1.088 52 K HN 0.431 nan 8.250 nan 0.000 0.478 53 I N 4.087 124.820 120.570 0.271 0.000 3.003 53 I HA -0.149 4.020 4.170 -0.002 0.000 0.294 53 I C 0.911 177.114 176.117 0.143 0.000 1.237 53 I CA 0.893 62.333 61.300 0.233 0.000 1.417 53 I CB 0.385 38.485 38.000 0.168 0.000 1.340 53 I HN 0.700 nan 8.210 nan 0.000 0.594 54 K N 2.706 123.171 120.400 0.109 0.000 2.562 54 K HA 0.187 4.506 4.320 -0.002 0.000 0.201 54 K C -0.677 175.956 176.600 0.054 0.000 1.131 54 K CA -0.045 56.285 56.287 0.072 0.000 1.059 54 K CB 0.714 33.246 32.500 0.055 0.000 0.913 54 K HN 0.821 nan 8.250 nan 0.000 0.563 55 S N -2.961 112.772 115.700 0.054 0.000 2.656 55 S HA 0.278 4.747 4.470 -0.002 0.000 0.265 55 S C 0.578 175.194 174.600 0.027 0.000 1.110 55 S CA -0.522 57.701 58.200 0.038 0.000 0.821 55 S CB 0.639 63.854 63.200 0.025 0.000 1.099 55 S HN 0.027 nan 8.310 nan 0.000 0.471 56 G N 0.237 109.051 108.800 0.023 0.000 2.492 56 G HA2 0.349 4.308 3.960 -0.002 0.000 0.214 56 G HA3 0.349 4.308 3.960 -0.002 0.000 0.214 56 G C 1.443 176.341 174.900 -0.003 0.000 1.147 56 G CA 0.850 45.958 45.100 0.012 0.000 0.809 56 G HN 1.325 nan 8.290 nan 0.000 0.533 57 A N 1.274 124.095 122.820 0.001 0.000 1.865 57 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 57 A C 2.121 179.696 177.584 -0.015 0.000 1.191 57 A CA 2.130 54.165 52.037 -0.004 0.000 0.623 57 A CB -0.571 18.431 19.000 0.003 0.000 0.826 57 A HN 0.478 nan 8.150 nan 0.000 0.444 58 E N -0.094 120.098 120.200 -0.014 0.000 2.031 58 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 58 E C 2.168 178.710 176.600 -0.096 0.000 0.994 58 E CA 1.306 57.689 56.400 -0.028 0.000 0.800 58 E CB -0.366 29.337 29.700 0.006 0.000 0.752 58 E HN 0.484 nan 8.360 nan 0.000 0.447 59 A N 1.649 124.405 122.820 -0.107 0.000 1.892 59 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 59 A C 2.192 179.703 177.584 -0.122 0.000 1.188 59 A CA 2.127 54.068 52.037 -0.160 0.000 0.631 59 A CB -0.741 18.204 19.000 -0.092 0.000 0.822 59 A HN 0.323 nan 8.150 nan 0.000 0.447 60 K N -0.017 120.344 120.400 -0.066 0.000 2.160 60 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 60 K C 1.867 178.440 176.600 -0.046 0.000 1.047 60 K CA 1.830 58.090 56.287 -0.045 0.000 0.930 60 K CB -0.189 32.297 32.500 -0.024 0.000 0.720 60 K HN 0.526 nan 8.250 nan 0.000 0.450 61 K N 0.379 120.748 120.400 -0.051 0.000 2.218 61 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 61 K C 0.489 177.067 176.600 -0.038 0.000 1.046 61 K CA 0.641 56.908 56.287 -0.033 0.000 0.933 61 K CB -0.220 32.266 32.500 -0.023 0.000 0.728 61 K HN 0.175 nan 8.250 nan 0.000 0.454 62 L N 3.001 124.178 121.223 -0.076 0.000 2.426 62 L HA 0.133 4.472 4.340 -0.002 0.000 0.271 62 L C -1.987 174.862 176.870 -0.036 0.000 1.169 62 L CA -2.109 52.692 54.840 -0.066 0.000 0.836 62 L CB 0.113 42.096 42.059 -0.126 0.000 1.112 62 L HN -0.049 nan 8.230 nan 0.000 0.465 63 P HA 0.117 nan 4.420 nan 0.000 0.276 63 P C 0.551 177.844 177.300 -0.012 0.000 1.235 63 P CA 0.317 63.413 63.100 -0.006 0.000 0.772 63 P CB 1.448 33.155 31.700 0.011 0.000 0.871 64 G N 1.856 110.645 108.800 -0.018 0.000 2.201 64 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.212 64 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.212 64 G C -0.259 174.623 174.900 -0.030 0.000 0.994 64 G CA -0.224 44.862 45.100 -0.024 0.000 0.644 64 G HN 0.520 nan 8.290 nan 0.000 0.508 65 V N 2.019 121.915 119.914 -0.030 0.000 2.293 65 V HA 0.704 4.823 4.120 -0.002 0.000 0.275 65 V C 1.101 177.179 176.094 -0.026 0.000 1.021 65 V CA 0.095 62.378 62.300 -0.028 0.000 0.815 65 V CB 0.736 32.535 31.823 -0.039 0.000 1.025 65 V HN 0.657 nan 8.190 nan 0.000 0.448 66 G N 3.026 111.811 108.800 -0.025 0.000 2.543 66 G HA2 0.321 4.280 3.960 -0.002 0.000 0.267 66 G HA3 0.321 4.280 3.960 -0.002 0.000 0.267 66 G C 1.047 175.942 174.900 -0.009 0.000 1.406 66 G CA 0.433 45.521 45.100 -0.021 0.000 1.048 66 G HN 0.486 nan 8.290 nan 0.000 0.548 67 T N 0.583 115.134 114.554 -0.006 0.000 2.708 67 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 67 T C 2.470 177.178 174.700 0.014 0.000 1.037 67 T CA 1.260 63.362 62.100 0.003 0.000 1.146 67 T CB -0.148 68.723 68.868 0.004 0.000 0.865 67 T HN 0.219 nan 8.240 nan 0.000 0.435 68 K N 1.241 121.650 120.400 0.015 0.000 2.000 68 K HA -0.043 4.276 4.320 -0.002 0.000 0.218 68 K C 2.226 178.859 176.600 0.055 0.000 1.053 68 K CA 1.424 57.733 56.287 0.035 0.000 0.946 68 K CB -1.042 31.478 32.500 0.033 0.000 0.723 68 K HN 0.395 nan 8.250 nan 0.000 0.446 69 I N 0.906 121.509 120.570 0.056 0.000 2.335 69 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 69 I C 2.392 178.536 176.117 0.046 0.000 1.129 69 I CA 1.113 62.459 61.300 0.077 0.000 1.402 69 I CB -0.342 37.702 38.000 0.072 0.000 1.069 69 I HN 0.100 nan 8.210 nan 0.000 0.424 70 A N 0.456 123.292 122.820 0.027 0.000 1.873 70 A HA -0.228 4.091 4.320 -0.002 0.000 0.215 70 A C 2.233 179.838 177.584 0.034 0.000 1.186 70 A CA 1.649 53.698 52.037 0.021 0.000 0.616 70 A CB -0.578 18.427 19.000 0.009 0.000 0.823 70 A HN 0.396 nan 8.150 nan 0.000 0.442 71 E N -0.161 120.061 120.200 0.036 0.000 2.097 71 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 71 E C 2.049 178.680 176.600 0.053 0.000 1.000 71 E CA 1.600 58.023 56.400 0.040 0.000 0.804 71 E CB -0.118 29.604 29.700 0.036 0.000 0.740 71 E HN 0.588 nan 8.360 nan 0.000 0.454 72 K N 0.132 120.568 120.400 0.060 0.000 2.148 72 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 72 K C 2.108 178.765 176.600 0.095 0.000 1.050 72 K CA 0.854 57.182 56.287 0.068 0.000 0.942 72 K CB -0.050 32.483 32.500 0.056 0.000 0.724 72 K HN 0.163 nan 8.250 nan 0.000 0.446 73 I N 1.514 122.132 120.570 0.081 0.000 2.286 73 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 73 I C 1.780 177.981 176.117 0.140 0.000 1.115 73 I CA 1.161 62.529 61.300 0.113 0.000 1.392 73 I CB -0.224 37.817 38.000 0.069 0.000 1.065 73 I HN 0.121 nan 8.210 nan 0.000 0.418 74 D N 0.493 120.947 120.400 0.089 0.000 2.117 74 D HA -0.209 4.430 4.640 -0.002 0.000 0.198 74 D C 2.006 178.348 176.300 0.071 0.000 0.982 74 D CA 1.148 55.189 54.000 0.069 0.000 0.828 74 D CB -0.138 40.688 40.800 0.044 0.000 0.967 74 D HN 0.408 nan 8.370 nan 0.000 0.464 75 E N -0.289 119.961 120.200 0.083 0.000 2.038 75 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 75 E C 2.091 178.747 176.600 0.094 0.000 1.000 75 E CA 0.686 57.130 56.400 0.073 0.000 0.803 75 E CB -0.213 29.532 29.700 0.075 0.000 0.750 75 E HN 0.164 nan 8.360 nan 0.000 0.448 76 F N 1.328 121.277 119.950 -0.000 0.000 2.095 76 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 76 F C 1.967 177.768 175.800 0.003 0.000 1.104 76 F CA 1.514 59.514 58.000 -0.001 0.000 1.232 76 F CB -0.252 38.747 39.000 -0.002 0.000 0.987 76 F HN 0.018 nan 8.300 nan 0.000 0.475 77 L N -0.297 120.941 121.223 0.025 0.000 2.131 77 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 77 L C 2.693 179.492 176.870 -0.119 0.000 1.092 77 L CA 1.092 55.886 54.840 -0.076 0.000 0.759 77 L CB -1.075 41.016 42.059 0.053 0.000 0.903 77 L HN 0.278 nan 8.230 nan 0.000 0.435 78 A N -0.445 122.334 122.820 -0.068 0.000 1.935 78 A HA -0.115 4.204 4.320 -0.002 0.000 0.214 78 A C 2.228 179.760 177.584 -0.087 0.000 1.178 78 A CA 1.759 53.761 52.037 -0.059 0.000 0.640 78 A CB -0.471 18.517 19.000 -0.020 0.000 0.825 78 A HN 0.446 nan 8.150 nan 0.000 0.447 79 T N -5.585 108.904 114.554 -0.108 0.000 3.044 79 T HA 0.427 4.776 4.350 -0.002 0.000 0.260 79 T C 1.275 175.874 174.700 -0.168 0.000 1.019 79 T CA 1.086 63.125 62.100 -0.103 0.000 0.921 79 T CB 0.260 69.099 68.868 -0.048 0.000 1.053 79 T HN 1.669 nan 8.240 nan 0.000 0.533 80 G N 2.098 110.693 108.800 -0.342 0.000 2.166 80 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.260 80 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.260 80 G C -0.059 174.658 174.900 -0.304 0.000 0.986 80 G CA 0.940 45.753 45.100 -0.478 0.000 0.683 80 G HN 1.051 nan 8.290 nan 0.000 0.527 81 K N -2.351 117.984 120.400 -0.108 0.000 2.499 81 K HA 0.841 5.160 4.320 -0.002 0.000 0.284 81 K C -1.669 175.049 176.600 0.196 0.000 1.039 81 K CA -1.342 55.025 56.287 0.133 0.000 0.873 81 K CB 1.269 33.800 32.500 0.052 0.000 1.545 81 K HN 0.648 nan 8.250 nan 0.000 0.402 82 L N 1.483 122.792 121.223 0.144 0.000 2.446 82 L HA 0.467 4.806 4.340 -0.002 0.000 0.268 82 L C 0.666 177.551 176.870 0.026 0.000 0.975 82 L CA -0.249 54.644 54.840 0.087 0.000 0.848 82 L CB 1.764 43.862 42.059 0.065 0.000 1.225 82 L HN 0.758 nan 8.230 nan 0.000 0.410 83 R N 2.006 122.515 120.500 0.016 0.000 2.113 83 R HA -0.231 4.108 4.340 -0.002 0.000 0.244 83 R C 1.688 177.970 176.300 -0.030 0.000 1.142 83 R CA 2.279 58.377 56.100 -0.004 0.000 0.953 83 R CB -0.122 30.177 30.300 -0.001 0.000 0.860 83 R HN 0.628 nan 8.270 nan 0.000 0.438 84 K N 0.492 120.867 120.400 -0.042 0.000 2.103 84 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 84 K C 1.901 178.415 176.600 -0.144 0.000 1.048 84 K CA 1.187 57.421 56.287 -0.089 0.000 0.930 84 K CB -0.051 32.400 32.500 -0.083 0.000 0.716 84 K HN 0.047 nan 8.250 nan 0.000 0.444 85 L N 1.666 122.821 121.223 -0.113 0.000 2.240 85 L HA -0.035 4.304 4.340 -0.002 0.000 0.211 85 L C 1.697 178.518 176.870 -0.082 0.000 1.106 85 L CA 1.561 56.326 54.840 -0.125 0.000 0.793 85 L CB -0.130 41.876 42.059 -0.088 0.000 0.927 85 L HN 0.191 nan 8.230 nan 0.000 0.446 86 E N -0.747 119.424 120.200 -0.049 0.000 2.107 86 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 86 E C 1.990 178.568 176.600 -0.037 0.000 0.982 86 E CA 0.951 57.334 56.400 -0.028 0.000 0.809 86 E CB 0.020 29.713 29.700 -0.011 0.000 0.756 86 E HN 0.498 nan 8.360 nan 0.000 0.459 87 K N 0.831 121.198 120.400 -0.054 0.000 1.985 87 K HA -0.107 4.212 4.320 -0.002 0.000 0.210 87 K C 2.240 178.805 176.600 -0.059 0.000 1.047 87 K CA 1.145 57.403 56.287 -0.050 0.000 0.932 87 K CB -0.226 32.240 32.500 -0.056 0.000 0.716 87 K HN 0.072 nan 8.250 nan 0.000 0.439 88 I N 1.208 121.702 120.570 -0.127 0.000 2.194 88 I HA -0.336 3.833 4.170 -0.002 0.000 0.246 88 I C 2.475 178.574 176.117 -0.030 0.000 1.093 88 I CA 1.440 62.658 61.300 -0.136 0.000 1.355 88 I CB -0.326 37.446 38.000 -0.381 0.000 1.046 88 I HN 0.184 nan 8.210 nan 0.000 0.413 89 R N 0.276 120.755 120.500 -0.035 0.000 2.120 89 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 89 R C 1.950 178.256 176.300 0.009 0.000 1.123 89 R CA 1.025 57.125 56.100 0.001 0.000 0.975 89 R CB -0.228 30.070 30.300 -0.003 0.000 0.866 89 R HN 0.515 nan 8.270 nan 0.000 0.446 90 Q N 0.415 120.216 119.800 0.000 0.000 2.415 90 Q HA -0.039 4.300 4.340 -0.002 0.000 0.206 90 Q C -0.611 175.398 176.000 0.015 0.000 0.946 90 Q CA 0.151 55.957 55.803 0.006 0.000 0.951 90 Q CB 0.316 29.054 28.738 -0.000 0.000 1.026 90 Q HN 0.115 nan 8.270 nan 0.000 0.510 91 D N 0.027 120.444 120.400 0.028 0.000 2.392 91 D HA 0.041 4.680 4.640 -0.002 0.000 0.228 91 D C 0.180 176.511 176.300 0.053 0.000 1.074 91 D CA -0.330 53.696 54.000 0.043 0.000 0.838 91 D CB 1.008 41.844 40.800 0.061 0.000 1.067 91 D HN -0.150 nan 8.370 nan 0.000 0.511 92 D N 2.045 122.468 120.400 0.039 0.000 2.116 92 D HA -0.179 4.460 4.640 -0.002 0.000 0.193 92 D C 1.560 177.892 176.300 0.054 0.000 0.998 92 D CA 1.458 55.479 54.000 0.036 0.000 0.836 92 D CB -0.178 40.636 40.800 0.022 0.000 0.951 92 D HN 0.490 nan 8.370 nan 0.000 0.449 93 T N 0.603 115.191 114.554 0.058 0.000 2.580 93 T HA -0.173 4.176 4.350 -0.002 0.000 0.265 93 T C 2.230 176.980 174.700 0.084 0.000 1.063 93 T CA 2.022 64.161 62.100 0.065 0.000 1.170 93 T CB -0.595 68.310 68.868 0.061 0.000 0.863 93 T HN 0.052 nan 8.240 nan 0.000 0.418 94 S N 1.077 116.842 115.700 0.109 0.000 2.359 94 S HA -0.160 4.309 4.470 -0.002 0.000 0.223 94 S C 2.359 177.044 174.600 0.142 0.000 1.039 94 S CA 1.430 59.717 58.200 0.146 0.000 1.042 94 S CB -0.708 62.652 63.200 0.266 0.000 0.915 94 S HN 0.502 nan 8.310 nan 0.000 0.439 95 S N 0.481 116.258 115.700 0.129 0.000 2.440 95 S HA -0.069 4.400 4.470 -0.002 0.000 0.238 95 S C 1.933 176.622 174.600 0.148 0.000 1.010 95 S CA 1.235 59.508 58.200 0.123 0.000 0.972 95 S CB -0.290 62.955 63.200 0.076 0.000 0.774 95 S HN 0.446 nan 8.310 nan 0.000 0.501 96 S N 0.572 116.354 115.700 0.137 0.000 2.404 96 S HA 0.213 4.682 4.470 -0.002 0.000 0.223 96 S C 1.655 176.383 174.600 0.213 0.000 1.040 96 S CA 0.577 58.891 58.200 0.190 0.000 0.957 96 S CB -0.189 63.089 63.200 0.128 0.000 0.826 96 S HN 0.499 nan 8.310 nan 0.000 0.491 97 I N 2.382 123.025 120.570 0.121 0.000 2.113 97 I HA -0.224 3.945 4.170 -0.002 0.000 0.238 97 I C 2.614 178.754 176.117 0.038 0.000 1.070 97 I CA 1.098 62.430 61.300 0.053 0.000 1.332 97 I CB -0.526 37.481 38.000 0.013 0.000 1.044 97 I HN 0.324 nan 8.210 nan 0.000 0.402 98 N N 1.391 120.136 118.700 0.076 0.000 2.036 98 N HA -0.285 4.454 4.740 -0.002 0.000 0.195 98 N C 2.083 177.654 175.510 0.101 0.000 1.037 98 N CA 2.001 55.097 53.050 0.078 0.000 0.855 98 N CB -0.340 38.226 38.487 0.132 0.000 1.033 98 N HN 0.268 nan 8.380 nan 0.000 0.423 99 F N 2.113 122.085 119.950 0.037 0.000 2.043 99 F HA -0.196 4.330 4.527 -0.002 0.000 0.297 99 F C 2.364 178.180 175.800 0.027 0.000 1.118 99 F CA 1.439 59.466 58.000 0.044 0.000 1.202 99 F CB -0.878 38.135 39.000 0.022 0.000 0.965 99 F HN 0.054 nan 8.300 nan 0.000 0.482 100 L N 0.207 121.198 121.223 -0.386 0.000 2.081 100 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 100 L C 2.487 179.146 176.870 -0.351 0.000 1.080 100 L CA 2.102 56.651 54.840 -0.486 0.000 0.754 100 L CB -1.545 40.397 42.059 -0.195 0.000 0.893 100 L HN 0.444 nan 8.230 nan 0.000 0.433 101 T N -3.093 111.332 114.554 -0.214 0.000 3.077 101 T HA -0.157 4.192 4.350 -0.002 0.000 0.269 101 T C 1.656 176.292 174.700 -0.107 0.000 1.146 101 T CA 0.583 62.587 62.100 -0.160 0.000 1.091 101 T CB -0.346 68.449 68.868 -0.122 0.000 0.892 101 T HN 0.356 nan 8.240 nan 0.000 0.533 102 R N 0.764 121.209 120.500 -0.093 0.000 2.313 102 R HA 0.235 4.574 4.340 -0.002 0.000 0.199 102 R C -0.187 176.211 176.300 0.162 0.000 0.958 102 R CA -0.087 56.047 56.100 0.056 0.000 1.047 102 R CB 0.008 30.413 30.300 0.175 0.000 0.955 102 R HN 0.339 nan 8.270 nan 0.000 0.481 103 V N 0.816 120.762 119.914 0.052 0.000 2.439 103 V HA 0.087 4.206 4.120 -0.002 0.000 0.282 103 V C 0.509 176.640 176.094 0.062 0.000 1.039 103 V CA -0.726 61.652 62.300 0.131 0.000 0.913 103 V CB 1.701 33.510 31.823 -0.024 0.000 0.983 103 V HN 0.055 nan 8.190 nan 0.000 0.460 104 S N 3.601 119.405 115.700 0.175 0.000 2.515 104 S HA 0.419 4.888 4.470 -0.002 0.000 0.285 104 S C 1.242 175.765 174.600 -0.128 0.000 1.265 104 S CA 0.882 59.170 58.200 0.146 0.000 1.079 104 S CB -0.270 63.148 63.200 0.364 0.000 0.877 104 S HN 1.744 nan 8.310 nan 0.000 0.493 105 G N 4.178 112.695 108.800 -0.472 0.000 2.218 105 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 105 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 105 G C 0.068 174.713 174.900 -0.426 0.000 0.994 105 G CA -0.056 44.507 45.100 -0.896 0.000 0.637 105 G HN 0.713 nan 8.290 nan 0.000 0.505 106 I N 2.466 122.859 120.570 -0.295 0.000 2.371 106 I HA 0.538 4.707 4.170 -0.002 0.000 0.282 106 I C 1.164 177.135 176.117 -0.244 0.000 1.031 106 I CA -0.276 60.850 61.300 -0.291 0.000 1.180 106 I CB 1.019 38.842 38.000 -0.294 0.000 1.336 106 I HN 0.168 nan 8.210 nan 0.000 0.467 107 G N 6.142 114.801 108.800 -0.235 0.000 2.531 107 G HA2 0.346 4.305 3.960 -0.002 0.000 0.281 107 G HA3 0.346 4.305 3.960 -0.002 0.000 0.281 107 G C -2.000 172.783 174.900 -0.196 0.000 1.382 107 G CA -0.943 44.041 45.100 -0.193 0.000 1.045 107 G HN 0.291 nan 8.290 nan 0.000 0.533 108 P HA -0.152 nan 4.420 nan 0.000 0.214 108 P C 2.381 179.590 177.300 -0.153 0.000 1.163 108 P CA 2.192 65.196 63.100 -0.159 0.000 0.883 108 P CB 0.039 31.646 31.700 -0.154 0.000 0.788 109 S N -0.570 115.044 115.700 -0.144 0.000 2.365 109 S HA -0.263 4.206 4.470 -0.002 0.000 0.221 109 S C 2.039 176.543 174.600 -0.160 0.000 1.037 109 S CA 2.046 60.171 58.200 -0.126 0.000 1.060 109 S CB -1.290 61.847 63.200 -0.106 0.000 0.974 109 S HN 0.085 nan 8.310 nan 0.000 0.427 110 A N 1.435 124.107 122.820 -0.246 0.000 1.933 110 A HA 0.263 4.582 4.320 -0.002 0.000 0.218 110 A C 2.519 179.750 177.584 -0.590 0.000 1.175 110 A CA 1.902 53.681 52.037 -0.430 0.000 0.628 110 A CB -1.446 17.220 19.000 -0.556 0.000 0.814 110 A HN 0.897 nan 8.150 nan 0.000 0.444 111 A N -0.211 122.361 122.820 -0.413 0.000 1.883 111 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 111 A C 2.264 179.779 177.584 -0.115 0.000 1.186 111 A CA 1.808 53.670 52.037 -0.291 0.000 0.624 111 A CB -0.533 18.346 19.000 -0.202 0.000 0.822 111 A HN 0.539 nan 8.150 nan 0.000 0.444 112 R N -0.025 120.420 120.500 -0.092 0.000 2.073 112 R HA -0.161 4.178 4.340 -0.002 0.000 0.234 112 R C 2.188 178.513 176.300 0.041 0.000 1.134 112 R CA 1.882 57.968 56.100 -0.022 0.000 0.952 112 R CB -0.248 30.027 30.300 -0.041 0.000 0.850 112 R HN 0.581 nan 8.270 nan 0.000 0.433 113 K N -0.357 120.073 120.400 0.049 0.000 2.044 113 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 113 K C 2.040 178.822 176.600 0.304 0.000 1.049 113 K CA 1.633 58.014 56.287 0.156 0.000 0.927 113 K CB -0.341 32.269 32.500 0.184 0.000 0.713 113 K HN 0.120 nan 8.250 nan 0.000 0.443 114 F N 1.186 121.122 119.950 -0.023 0.000 2.126 114 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 114 F C 2.389 178.185 175.800 -0.007 0.000 1.096 114 F CA 0.554 58.543 58.000 -0.018 0.000 1.255 114 F CB -1.091 37.893 39.000 -0.028 0.000 0.997 114 F HN -0.233 nan 8.300 nan 0.000 0.479 115 V N -0.133 119.901 119.914 0.200 0.000 2.626 115 V HA -0.233 3.886 4.120 -0.002 0.000 0.252 115 V C 1.912 178.053 176.094 0.079 0.000 1.067 115 V CA 1.790 64.160 62.300 0.115 0.000 1.081 115 V CB -0.551 31.324 31.823 0.088 0.000 0.686 115 V HN 0.206 nan 8.190 nan 0.000 0.468 116 D N 0.156 120.606 120.400 0.083 0.000 2.162 116 D HA -0.093 4.546 4.640 -0.002 0.000 0.203 116 D C 1.997 178.318 176.300 0.035 0.000 0.967 116 D CA 0.880 54.912 54.000 0.053 0.000 0.840 116 D CB -0.122 40.709 40.800 0.053 0.000 0.972 116 D HN 0.533 nan 8.370 nan 0.000 0.482 117 E N -0.144 120.078 120.200 0.036 0.000 2.512 117 E HA 0.179 4.528 4.350 -0.002 0.000 0.195 117 E C 1.058 177.635 176.600 -0.039 0.000 1.083 117 E CA 0.332 56.719 56.400 -0.022 0.000 0.873 117 E CB 0.267 29.917 29.700 -0.083 0.000 0.897 117 E HN 0.295 nan 8.360 nan 0.000 0.514 118 G N 1.516 110.311 108.800 -0.008 0.000 2.175 118 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 118 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 118 G C 0.256 175.150 174.900 -0.010 0.000 0.982 118 G CA -0.210 44.884 45.100 -0.011 0.000 0.641 118 G HN 0.239 nan 8.290 nan 0.000 0.527 119 I N 1.161 121.726 120.570 -0.009 0.000 2.315 119 I HA 0.444 4.613 4.170 -0.002 0.000 0.291 119 I C 0.987 177.160 176.117 0.094 0.000 1.006 119 I CA -0.132 61.175 61.300 0.011 0.000 1.265 119 I CB 1.253 39.217 38.000 -0.060 0.000 1.387 119 I HN 0.277 nan 8.210 nan 0.000 0.475 120 K N 2.727 123.182 120.400 0.091 0.000 2.614 120 K HA 0.191 4.510 4.320 -0.002 0.000 0.198 120 K C -0.158 176.526 176.600 0.139 0.000 1.338 120 K CA -0.308 56.060 56.287 0.136 0.000 1.066 120 K CB 0.572 33.127 32.500 0.091 0.000 1.119 120 K HN 0.599 nan 8.250 nan 0.000 0.609 121 T N -2.023 112.592 114.554 0.102 0.000 2.916 121 T HA 0.339 4.688 4.350 -0.002 0.000 0.292 121 T C 0.662 175.427 174.700 0.107 0.000 1.055 121 T CA -0.956 61.161 62.100 0.029 0.000 1.009 121 T CB 1.952 70.792 68.868 -0.046 0.000 1.118 121 T HN -0.000 nan 8.240 nan 0.000 0.497 122 L N 0.824 122.081 121.223 0.057 0.000 2.187 122 L HA 0.017 4.356 4.340 -0.002 0.000 0.213 122 L C 2.137 179.008 176.870 0.001 0.000 1.100 122 L CA 1.983 56.860 54.840 0.061 0.000 0.765 122 L CB -1.000 41.057 42.059 -0.004 0.000 0.904 122 L HN 0.808 nan 8.230 nan 0.000 0.437 123 E N -0.304 119.888 120.200 -0.012 0.000 2.028 123 E HA -0.160 4.189 4.350 -0.002 0.000 0.190 123 E C 1.924 178.515 176.600 -0.014 0.000 0.984 123 E CA 1.331 57.721 56.400 -0.018 0.000 0.800 123 E CB -0.491 29.195 29.700 -0.025 0.000 0.758 123 E HN 0.459 nan 8.360 nan 0.000 0.448 124 D N 0.708 121.104 120.400 -0.007 0.000 2.126 124 D HA -0.211 4.428 4.640 -0.002 0.000 0.190 124 D C 2.110 178.398 176.300 -0.020 0.000 1.001 124 D CA 1.000 54.992 54.000 -0.013 0.000 0.841 124 D CB -0.456 40.344 40.800 -0.000 0.000 0.949 124 D HN 0.117 nan 8.370 nan 0.000 0.446 125 L N 0.534 121.758 121.223 0.002 0.000 1.978 125 L HA -0.247 4.092 4.340 -0.002 0.000 0.218 125 L C 2.733 179.588 176.870 -0.024 0.000 1.075 125 L CA 1.677 56.516 54.840 -0.002 0.000 0.767 125 L CB -0.330 41.732 42.059 0.005 0.000 0.890 125 L HN 0.001 nan 8.230 nan 0.000 0.434 126 R N -0.310 120.173 120.500 -0.028 0.000 2.127 126 R HA -0.204 4.135 4.340 -0.002 0.000 0.238 126 R C 2.165 178.444 176.300 -0.034 0.000 1.134 126 R CA 1.202 57.282 56.100 -0.033 0.000 0.975 126 R CB -0.327 29.952 30.300 -0.034 0.000 0.865 126 R HN 0.305 nan 8.270 nan 0.000 0.447 127 K N 0.502 120.881 120.400 -0.035 0.000 2.486 127 K HA 0.005 4.324 4.320 -0.002 0.000 0.194 127 K C 0.132 176.703 176.600 -0.048 0.000 1.033 127 K CA 0.610 56.874 56.287 -0.037 0.000 1.004 127 K CB 0.355 32.833 32.500 -0.035 0.000 0.798 127 K HN 0.165 nan 8.250 nan 0.000 0.495 128 N N 0.726 119.391 118.700 -0.058 0.000 2.517 128 N HA 0.028 4.767 4.740 -0.002 0.000 0.285 128 N C -0.399 175.071 175.510 -0.066 0.000 1.528 128 N CA -0.006 52.996 53.050 -0.080 0.000 0.892 128 N CB 1.008 39.416 38.487 -0.133 0.000 1.356 128 N HN 0.176 nan 8.380 nan 0.000 0.495 129 E N 1.004 121.180 120.200 -0.039 0.000 2.233 129 E HA -0.215 4.134 4.350 -0.002 0.000 0.199 129 E C 0.929 177.522 176.600 -0.011 0.000 1.004 129 E CA 1.244 57.633 56.400 -0.018 0.000 0.819 129 E CB -0.004 29.686 29.700 -0.017 0.000 0.738 129 E HN 0.481 nan 8.360 nan 0.000 0.478 130 D N 0.636 121.020 120.400 -0.026 0.000 2.403 130 D HA -0.163 4.476 4.640 -0.002 0.000 0.227 130 D C 1.298 177.580 176.300 -0.029 0.000 0.995 130 D CA 0.707 54.695 54.000 -0.021 0.000 0.928 130 D CB 0.019 40.802 40.800 -0.029 0.000 0.887 130 D HN 0.074 nan 8.370 nan 0.000 0.529 131 K N -0.137 120.232 120.400 -0.052 0.000 2.354 131 K HA 0.226 4.545 4.320 -0.002 0.000 0.194 131 K C 0.835 177.478 176.600 0.071 0.000 1.045 131 K CA -0.064 56.176 56.287 -0.079 0.000 1.026 131 K CB 1.097 33.407 32.500 -0.316 0.000 0.866 131 K HN 0.245 nan 8.250 nan 0.000 0.530 132 L N 2.749 124.027 121.223 0.091 0.000 2.343 132 L HA 0.180 4.519 4.340 -0.002 0.000 0.275 132 L C 0.226 177.157 176.870 0.102 0.000 1.056 132 L CA -1.003 53.922 54.840 0.141 0.000 0.804 132 L CB 0.906 43.033 42.059 0.114 0.000 1.203 132 L HN 0.097 nan 8.230 nan 0.000 0.440 133 N N -0.979 117.784 118.700 0.104 0.000 2.434 133 N HA 0.016 4.755 4.740 -0.002 0.000 0.266 133 N C 0.805 176.402 175.510 0.146 0.000 1.223 133 N CA -0.378 52.741 53.050 0.115 0.000 0.972 133 N CB 0.308 38.858 38.487 0.105 0.000 1.207 133 N HN 0.575 nan 8.380 nan 0.000 0.525 134 H N -0.532 118.585 119.070 0.079 0.000 2.272 134 H HA -0.309 4.246 4.556 -0.002 0.000 0.289 134 H C 1.797 177.206 175.328 0.135 0.000 1.100 134 H CA 2.743 58.842 56.048 0.085 0.000 1.209 134 H CB -0.770 29.036 29.762 0.072 0.000 1.348 134 H HN 0.838 nan 8.280 nan 0.000 0.481 135 H N -0.348 118.662 119.070 -0.100 0.000 2.254 135 H HA -0.187 4.368 4.556 -0.002 0.000 0.294 135 H C 2.406 177.678 175.328 -0.092 0.000 1.071 135 H CA 1.723 57.684 56.048 -0.146 0.000 1.228 135 H CB -0.007 29.732 29.762 -0.038 0.000 1.358 135 H HN 0.558 nan 8.280 nan 0.000 0.495 136 Q N 0.058 119.906 119.800 0.081 0.000 2.217 136 Q HA -0.204 4.135 4.340 -0.002 0.000 0.209 136 Q C 2.501 178.522 176.000 0.035 0.000 0.988 136 Q CA 1.429 57.229 55.803 -0.005 0.000 0.878 136 Q CB -0.093 28.622 28.738 -0.039 0.000 0.909 136 Q HN 0.517 nan 8.270 nan 0.000 0.424 137 R N 0.352 120.865 120.500 0.023 0.000 2.070 137 R HA -0.121 4.218 4.340 -0.002 0.000 0.233 137 R C 2.316 178.580 176.300 -0.059 0.000 1.137 137 R CA 1.408 57.501 56.100 -0.013 0.000 0.945 137 R CB -0.448 29.853 30.300 0.002 0.000 0.845 137 R HN 0.322 nan 8.270 nan 0.000 0.430 138 I N 0.107 120.629 120.570 -0.079 0.000 2.226 138 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 138 I C 2.566 178.722 176.117 0.065 0.000 1.100 138 I CA 1.455 62.719 61.300 -0.059 0.000 1.374 138 I CB -0.764 37.222 38.000 -0.022 0.000 1.057 138 I HN 0.308 nan 8.210 nan 0.000 0.413 139 G N 1.125 110.042 108.800 0.196 0.000 2.450 139 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.220 139 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.220 139 G C 1.637 176.626 174.900 0.149 0.000 1.130 139 G CA 0.656 45.925 45.100 0.282 0.000 0.760 139 G HN 0.271 nan 8.290 nan 0.000 0.557 140 L N 0.604 121.853 121.223 0.044 0.000 2.068 140 L HA 0.231 4.570 4.340 -0.002 0.000 0.204 140 L C 2.592 179.421 176.870 -0.067 0.000 1.076 140 L CA 2.308 57.154 54.840 0.009 0.000 0.753 140 L CB -0.666 41.374 42.059 -0.033 0.000 0.910 140 L HN 0.218 nan 8.230 nan 0.000 0.439 141 K N -1.276 118.989 120.400 -0.225 0.000 2.063 141 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 141 K C 1.294 177.586 176.600 -0.513 0.000 1.048 141 K CA 2.017 58.043 56.287 -0.435 0.000 0.928 141 K CB -0.278 31.791 32.500 -0.718 0.000 0.713 141 K HN 0.422 nan 8.250 nan 0.000 0.442 142 Y N -0.409 119.681 120.300 -0.351 0.000 2.524 142 Y HA 0.089 4.639 4.550 -0.002 0.000 0.266 142 Y C 1.249 176.760 175.900 -0.649 0.000 1.180 142 Y CA -0.866 56.829 58.100 -0.676 0.000 1.244 142 Y CB -0.449 37.238 38.460 -1.288 0.000 1.125 142 Y HN 0.079 nan 8.280 nan 0.000 0.524 143 F N 1.136 120.939 119.950 -0.245 0.000 2.045 143 F HA -0.285 4.241 4.527 -0.002 0.000 0.297 143 F C 2.302 178.089 175.800 -0.022 0.000 1.114 143 F CA 2.234 60.186 58.000 -0.079 0.000 1.207 143 F CB -0.715 38.269 39.000 -0.028 0.000 0.964 143 F HN 0.118 nan 8.300 nan 0.000 0.486 144 G N -0.342 108.419 108.800 -0.065 0.000 2.446 144 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 144 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 144 G C 1.420 176.237 174.900 -0.139 0.000 1.168 144 G CA 1.105 46.136 45.100 -0.115 0.000 0.771 144 G HN 0.413 nan 8.290 nan 0.000 0.551 145 D N 0.293 120.630 120.400 -0.106 0.000 2.123 145 D HA -0.078 4.561 4.640 -0.002 0.000 0.196 145 D C 2.120 178.469 176.300 0.082 0.000 0.992 145 D CA 0.640 54.621 54.000 -0.032 0.000 0.833 145 D CB -0.296 40.474 40.800 -0.050 0.000 0.954 145 D HN 0.278 nan 8.370 nan 0.000 0.455 146 F N 1.226 121.132 119.950 -0.073 0.000 2.502 146 F HA 0.007 4.533 4.527 -0.001 0.000 0.298 146 F C 2.229 177.932 175.800 -0.161 0.000 1.111 146 F CA 0.264 58.203 58.000 -0.101 0.000 1.445 146 F CB -0.450 38.508 39.000 -0.071 0.000 1.081 146 F HN -0.086 nan 8.300 nan 0.000 0.558 147 E N 0.772 120.922 120.200 -0.083 0.000 2.274 147 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 147 E C 0.594 177.174 176.600 -0.034 0.000 0.996 147 E CA 0.447 56.764 56.400 -0.139 0.000 0.840 147 E CB -0.117 29.418 29.700 -0.275 0.000 0.772 147 E HN 0.358 nan 8.360 nan 0.000 0.491 148 K N 1.471 121.875 120.400 0.006 0.000 2.270 148 K HA 0.187 4.506 4.320 -0.002 0.000 0.276 148 K C 0.489 177.108 176.600 0.031 0.000 1.023 148 K CA -0.431 55.872 56.287 0.027 0.000 0.955 148 K CB 1.043 33.569 32.500 0.044 0.000 0.975 148 K HN -0.202 nan 8.250 nan 0.000 0.471 149 R N 1.916 122.431 120.500 0.024 0.000 2.500 149 R HA 0.347 4.686 4.340 -0.002 0.000 0.275 149 R C 0.267 176.582 176.300 0.026 0.000 1.051 149 R CA -0.479 55.632 56.100 0.018 0.000 1.088 149 R CB 0.491 30.802 30.300 0.017 0.000 1.063 149 R HN 0.564 nan 8.270 nan 0.000 0.511 150 I N 3.777 124.358 120.570 0.018 0.000 2.336 150 I HA 0.231 4.400 4.170 -0.002 0.000 0.292 150 I C -2.017 174.119 176.117 0.031 0.000 0.991 150 I CA -2.330 58.981 61.300 0.020 0.000 1.227 150 I CB 1.686 39.682 38.000 -0.007 0.000 1.366 150 I HN 0.124 nan 8.210 nan 0.000 0.466 151 P HA 0.094 nan 4.420 nan 0.000 0.268 151 P C 0.447 177.781 177.300 0.057 0.000 1.204 151 P CA -0.256 62.873 63.100 0.048 0.000 0.768 151 P CB 0.608 32.341 31.700 0.056 0.000 0.842 152 R N 2.950 123.497 120.500 0.078 0.000 2.211 152 R HA -0.204 4.135 4.340 -0.002 0.000 0.240 152 R C 1.268 177.645 176.300 0.128 0.000 1.144 152 R CA 1.650 57.833 56.100 0.139 0.000 0.992 152 R CB -0.031 30.337 30.300 0.114 0.000 0.869 152 R HN 0.543 nan 8.270 nan 0.000 0.462 153 E N -0.296 119.947 120.200 0.071 0.000 2.152 153 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 153 E C 1.728 178.333 176.600 0.008 0.000 0.983 153 E CA 0.922 57.352 56.400 0.050 0.000 0.818 153 E CB 0.068 29.794 29.700 0.043 0.000 0.758 153 E HN 0.484 nan 8.360 nan 0.000 0.467 154 E N 0.405 120.597 120.200 -0.013 0.000 2.047 154 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 154 E C 2.108 178.639 176.600 -0.115 0.000 0.987 154 E CA 0.775 57.116 56.400 -0.097 0.000 0.799 154 E CB 0.036 29.674 29.700 -0.105 0.000 0.752 154 E HN 0.152 nan 8.360 nan 0.000 0.449 155 M N 0.549 120.096 119.600 -0.089 0.000 2.113 155 M HA -0.246 4.233 4.480 -0.002 0.000 0.255 155 M C 2.421 178.560 176.300 -0.269 0.000 1.073 155 M CA 1.588 56.761 55.300 -0.212 0.000 1.091 155 M CB -1.212 31.282 32.600 -0.176 0.000 1.309 155 M HN 0.186 nan 8.290 nan 0.000 0.407 156 L N -0.410 120.758 121.223 -0.092 0.000 1.990 156 L HA -0.293 4.046 4.340 -0.002 0.000 0.213 156 L C 2.585 179.396 176.870 -0.099 0.000 1.072 156 L CA 1.548 56.364 54.840 -0.040 0.000 0.755 156 L CB -0.774 41.325 42.059 0.066 0.000 0.889 156 L HN 0.424 nan 8.230 nan 0.000 0.432 157 Q N -0.812 118.927 119.800 -0.101 0.000 2.181 157 Q HA -0.228 4.111 4.340 -0.002 0.000 0.205 157 Q C 2.204 178.096 176.000 -0.179 0.000 0.980 157 Q CA 1.578 57.305 55.803 -0.126 0.000 0.862 157 Q CB -0.158 28.498 28.738 -0.137 0.000 0.905 157 Q HN 0.568 nan 8.270 nan 0.000 0.429 158 M N -0.189 119.300 119.600 -0.185 0.000 2.193 158 M HA -0.153 4.326 4.480 -0.002 0.000 0.265 158 M C 2.348 178.490 176.300 -0.264 0.000 1.071 158 M CA 1.276 56.462 55.300 -0.191 0.000 1.140 158 M CB -0.147 32.417 32.600 -0.060 0.000 1.369 158 M HN 0.174 nan 8.290 nan 0.000 0.423 159 Q N 0.838 120.482 119.800 -0.260 0.000 2.084 159 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 159 Q C 1.485 177.378 176.000 -0.180 0.000 0.978 159 Q CA 2.212 57.873 55.803 -0.236 0.000 0.844 159 Q CB -0.105 28.480 28.738 -0.256 0.000 0.898 159 Q HN 0.418 nan 8.270 nan 0.000 0.426 160 D N 0.172 120.474 120.400 -0.163 0.000 2.092 160 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 160 D C 1.864 178.048 176.300 -0.193 0.000 0.994 160 D CA 1.809 55.726 54.000 -0.137 0.000 0.828 160 D CB -0.203 40.532 40.800 -0.109 0.000 0.963 160 D HN 0.409 nan 8.370 nan 0.000 0.450 161 I N -0.266 120.130 120.570 -0.289 0.000 2.151 161 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 161 I C 2.419 178.294 176.117 -0.404 0.000 1.080 161 I CA 0.675 61.736 61.300 -0.399 0.000 1.339 161 I CB -0.289 37.293 38.000 -0.697 0.000 1.039 161 I HN 0.025 nan 8.210 nan 0.000 0.409 162 V N 0.561 120.228 119.914 -0.413 0.000 2.261 162 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 162 V C 2.376 178.365 176.094 -0.175 0.000 1.047 162 V CA 1.614 63.743 62.300 -0.284 0.000 1.015 162 V CB -0.504 31.203 31.823 -0.195 0.000 0.642 162 V HN 0.277 nan 8.190 nan 0.000 0.446 163 L N 0.439 121.581 121.223 -0.135 0.000 2.127 163 L HA -0.156 4.183 4.340 -0.002 0.000 0.211 163 L C 2.149 178.974 176.870 -0.074 0.000 1.089 163 L CA 1.984 56.777 54.840 -0.078 0.000 0.757 163 L CB -1.270 40.759 42.059 -0.050 0.000 0.899 163 L HN 0.451 nan 8.230 nan 0.000 0.434 164 N N -0.456 118.184 118.700 -0.101 0.000 2.051 164 N HA -0.175 4.564 4.740 -0.002 0.000 0.192 164 N C 1.736 177.198 175.510 -0.080 0.000 1.049 164 N CA 1.211 54.212 53.050 -0.081 0.000 0.845 164 N CB -0.000 38.430 38.487 -0.095 0.000 1.031 164 N HN 0.143 nan 8.380 nan 0.000 0.425 165 E N 0.144 120.275 120.200 -0.116 0.000 2.187 165 E HA -0.147 4.202 4.350 -0.002 0.000 0.199 165 E C 2.102 178.645 176.600 -0.096 0.000 1.004 165 E CA 0.663 56.997 56.400 -0.109 0.000 0.813 165 E CB -0.620 28.992 29.700 -0.146 0.000 0.736 165 E HN 0.266 nan 8.360 nan 0.000 0.468 166 V N 1.700 121.550 119.914 -0.107 0.000 2.261 166 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 166 V C 2.602 178.703 176.094 0.012 0.000 1.047 166 V CA 2.112 64.343 62.300 -0.115 0.000 1.015 166 V CB -0.521 31.230 31.823 -0.121 0.000 0.642 166 V HN 0.286 nan 8.190 nan 0.000 0.446 167 K N 0.559 120.974 120.400 0.025 0.000 2.113 167 K HA -0.272 4.047 4.320 -0.002 0.000 0.208 167 K C 2.041 178.674 176.600 0.055 0.000 1.047 167 K CA 1.936 58.257 56.287 0.057 0.000 0.928 167 K CB -0.241 32.272 32.500 0.021 0.000 0.716 167 K HN 0.394 nan 8.250 nan 0.000 0.446 168 K N 0.199 120.610 120.400 0.018 0.000 2.442 168 K HA -0.060 4.259 4.320 -0.002 0.000 0.198 168 K C 1.669 178.291 176.600 0.038 0.000 1.044 168 K CA 0.886 57.181 56.287 0.013 0.000 0.948 168 K CB 0.259 32.749 32.500 -0.017 0.000 0.762 168 K HN 0.055 nan 8.250 nan 0.000 0.472 169 V N -0.073 119.887 119.914 0.076 0.000 2.949 169 V HA 0.019 4.138 4.120 -0.002 0.000 0.245 169 V C 0.135 176.362 176.094 0.223 0.000 1.086 169 V CA 0.415 62.792 62.300 0.129 0.000 1.097 169 V CB 0.228 32.117 31.823 0.111 0.000 0.762 169 V HN 0.289 nan 8.190 nan 0.000 0.470 170 D N -0.779 119.789 120.400 0.280 0.000 2.115 170 D HA -0.035 4.604 4.640 -0.002 0.000 0.161 170 D C 0.597 177.006 176.300 0.182 0.000 1.181 170 D CA 0.650 54.770 54.000 0.201 0.000 0.868 170 D CB 1.172 42.063 40.800 0.152 0.000 2.440 170 D HN 0.107 nan 8.370 nan 0.000 0.502 171 S N 2.378 118.122 115.700 0.073 0.000 2.653 171 S HA -0.047 4.422 4.470 -0.002 0.000 0.233 171 S C 1.000 175.586 174.600 -0.023 0.000 0.970 171 S CA 0.743 58.968 58.200 0.041 0.000 0.947 171 S CB 0.005 63.213 63.200 0.013 0.000 0.771 171 S HN 0.510 nan 8.310 nan 0.000 0.538 172 E N -0.511 119.613 120.200 -0.128 0.000 2.318 172 E HA 0.090 4.439 4.350 -0.002 0.000 0.193 172 E C -0.547 175.889 176.600 -0.274 0.000 0.998 172 E CA -0.092 56.128 56.400 -0.300 0.000 0.859 172 E CB 0.089 29.460 29.700 -0.547 0.000 0.812 172 E HN 0.628 nan 8.360 nan 0.000 0.492 173 Y N 0.734 120.987 120.300 -0.079 0.000 2.597 173 Y HA 0.051 4.600 4.550 -0.002 0.000 0.336 173 Y C 0.551 176.454 175.900 0.004 0.000 1.216 173 Y CA 0.515 58.631 58.100 0.026 0.000 1.463 173 Y CB 0.383 38.898 38.460 0.092 0.000 1.303 173 Y HN -0.093 nan 8.280 nan 0.000 0.576 174 I N 3.196 123.900 120.570 0.224 0.000 2.439 174 I HA 0.474 4.643 4.170 -0.002 0.000 0.285 174 I C -0.639 175.575 176.117 0.163 0.000 1.021 174 I CA -0.780 60.597 61.300 0.129 0.000 1.091 174 I CB 1.244 39.272 38.000 0.046 0.000 1.242 174 I HN 0.627 nan 8.210 nan 0.000 0.439 175 A N 4.629 127.522 122.820 0.122 0.000 2.304 175 A HA 0.853 5.172 4.320 -0.002 0.000 0.323 175 A C -0.369 177.288 177.584 0.123 0.000 1.195 175 A CA -0.360 51.744 52.037 0.112 0.000 0.826 175 A CB 0.951 19.979 19.000 0.046 0.000 1.184 175 A HN 0.612 nan 8.150 nan 0.000 0.496 176 T N 1.676 116.328 114.554 0.163 0.000 2.881 176 T HA 0.442 4.791 4.350 -0.002 0.000 0.290 176 T C -0.531 174.254 174.700 0.142 0.000 1.000 176 T CA -0.434 61.769 62.100 0.172 0.000 0.978 176 T CB 1.449 70.465 68.868 0.247 0.000 0.997 176 T HN 0.407 nan 8.240 nan 0.000 0.443 177 V N 3.196 123.179 119.914 0.115 0.000 2.408 177 V HA 0.230 4.349 4.120 -0.002 0.000 0.267 177 V C 0.503 176.672 176.094 0.126 0.000 1.047 177 V CA -0.250 62.086 62.300 0.060 0.000 0.937 177 V CB -0.215 31.577 31.823 -0.051 0.000 0.999 177 V HN 1.113 nan 8.190 nan 0.000 0.472 178 C N 3.311 122.595 119.300 -0.027 0.000 2.496 178 C HA 0.946 5.405 4.460 -0.002 0.000 0.148 178 C C 1.415 176.316 174.990 -0.149 0.000 2.859 178 C CA 0.256 59.230 59.018 -0.074 0.000 1.950 178 C CB -0.028 27.632 27.740 -0.134 0.000 2.862 178 C HN 1.219 nan 8.230 nan 0.000 0.345 179 G N 0.885 109.515 108.800 -0.285 0.000 2.641 179 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.254 179 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.254 179 G C 0.885 175.724 174.900 -0.102 0.000 1.315 179 G CA 0.961 45.917 45.100 -0.241 0.000 0.907 179 G HN 1.625 nan 8.290 nan 0.000 0.572 180 S N -0.952 114.706 115.700 -0.070 0.000 2.469 180 S HA -0.049 4.420 4.470 -0.002 0.000 0.238 180 S C 2.028 176.630 174.600 0.004 0.000 0.998 180 S CA 2.060 60.236 58.200 -0.040 0.000 0.957 180 S CB -0.250 62.934 63.200 -0.028 0.000 0.764 180 S HN 1.284 nan 8.310 nan 0.000 0.514 181 F N 3.048 122.932 119.950 -0.109 0.000 2.031 181 F HA 0.045 4.571 4.527 -0.001 0.000 0.295 181 F C 2.668 178.422 175.800 -0.075 0.000 1.133 181 F CA 1.685 59.634 58.000 -0.085 0.000 1.188 181 F CB -0.620 38.329 39.000 -0.085 0.000 0.974 181 F HN 0.123 nan 8.300 nan 0.000 0.473 182 R N 0.424 120.909 120.500 -0.024 0.000 2.211 182 R HA -0.130 4.209 4.340 -0.002 0.000 0.240 182 R C 1.882 178.078 176.300 -0.173 0.000 1.144 182 R CA 1.264 57.292 56.100 -0.120 0.000 0.992 182 R CB -0.224 30.078 30.300 0.003 0.000 0.869 182 R HN 0.308 nan 8.270 nan 0.000 0.462 183 R N -0.750 119.654 120.500 -0.159 0.000 2.320 183 R HA 0.080 4.419 4.340 -0.002 0.000 0.211 183 R C 0.672 176.865 176.300 -0.178 0.000 0.931 183 R CA 0.582 56.583 56.100 -0.166 0.000 1.071 183 R CB 0.505 30.712 30.300 -0.154 0.000 1.025 183 R HN 0.465 nan 8.270 nan 0.000 0.495 184 G N 0.843 109.498 108.800 -0.241 0.000 2.147 184 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.244 184 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.244 184 G C 0.206 175.006 174.900 -0.167 0.000 1.005 184 G CA 0.095 45.053 45.100 -0.236 0.000 0.713 184 G HN 0.501 nan 8.290 nan 0.000 0.515 185 A N -0.134 122.607 122.820 -0.132 0.000 2.407 185 A HA 0.612 4.931 4.320 -0.002 0.000 0.248 185 A C 1.141 178.702 177.584 -0.039 0.000 1.082 185 A CA 0.777 52.776 52.037 -0.064 0.000 0.785 185 A CB 0.263 19.246 19.000 -0.029 0.000 1.020 185 A HN 0.670 nan 8.150 nan 0.000 0.489 186 E N 0.907 121.096 120.200 -0.020 0.000 2.502 186 E HA 0.102 4.451 4.350 -0.002 0.000 0.194 186 E C 0.211 176.829 176.600 0.031 0.000 1.062 186 E CA 0.671 57.072 56.400 0.002 0.000 0.867 186 E CB -0.122 29.575 29.700 -0.005 0.000 0.888 186 E HN 0.619 nan 8.360 nan 0.000 0.510 187 S N -0.608 115.111 115.700 0.033 0.000 2.570 187 S HA 0.647 5.116 4.470 -0.002 0.000 0.270 187 S C -0.712 173.912 174.600 0.039 0.000 1.149 187 S CA -0.955 57.269 58.200 0.039 0.000 0.837 187 S CB 2.183 65.398 63.200 0.025 0.000 1.124 187 S HN -0.051 nan 8.310 nan 0.000 0.465 188 S N -0.102 115.617 115.700 0.032 0.000 2.564 188 S HA 0.696 5.165 4.470 -0.002 0.000 0.274 188 S C 1.052 175.645 174.600 -0.012 0.000 1.124 188 S CA -0.459 57.750 58.200 0.014 0.000 0.869 188 S CB 1.590 64.805 63.200 0.025 0.000 1.105 188 S HN 1.110 nan 8.310 nan 0.000 0.472 189 G N 0.979 109.761 108.800 -0.029 0.000 2.394 189 G HA2 0.130 4.089 3.960 -0.002 0.000 0.215 189 G HA3 0.130 4.089 3.960 -0.002 0.000 0.215 189 G C 0.060 174.913 174.900 -0.077 0.000 1.165 189 G CA 1.304 46.377 45.100 -0.044 0.000 0.784 189 G HN 0.789 nan 8.290 nan 0.000 0.535 190 D N -2.489 117.854 120.400 -0.096 0.000 3.057 190 D HA 0.497 5.136 4.640 -0.002 0.000 0.328 190 D C -0.615 175.610 176.300 -0.126 0.000 1.317 190 D CA -0.856 53.066 54.000 -0.131 0.000 0.973 190 D CB 0.762 41.461 40.800 -0.169 0.000 1.424 190 D HN 0.034 nan 8.370 nan 0.000 0.569 191 M N 0.420 119.938 119.600 -0.138 0.000 2.197 191 M HA 0.396 4.875 4.480 -0.002 0.000 0.301 191 M C -2.064 174.141 176.300 -0.158 0.000 0.987 191 M CA -0.586 54.625 55.300 -0.149 0.000 0.921 191 M CB 1.701 34.228 32.600 -0.122 0.000 1.569 191 M HN 0.263 nan 8.290 nan 0.000 0.431 192 D N 4.769 125.017 120.400 -0.253 0.000 2.303 192 D HA 0.428 5.067 4.640 -0.002 0.000 0.236 192 D C -1.001 175.148 176.300 -0.252 0.000 1.068 192 D CA -0.132 53.612 54.000 -0.426 0.000 0.830 192 D CB 2.356 42.544 40.800 -1.020 0.000 1.109 192 D HN 0.353 nan 8.370 nan 0.000 0.496 193 V N 3.271 123.228 119.914 0.071 0.000 2.378 193 V HA 0.199 4.318 4.120 -0.002 0.000 0.288 193 V C -0.137 176.224 176.094 0.444 0.000 1.016 193 V CA -0.879 61.540 62.300 0.198 0.000 0.840 193 V CB 1.713 33.615 31.823 0.133 0.000 0.994 193 V HN 0.333 nan 8.190 nan 0.000 0.431 194 L N 5.907 127.377 121.223 0.412 0.000 2.326 194 L HA 0.664 5.003 4.340 -0.002 0.000 0.278 194 L C -0.648 176.375 176.870 0.254 0.000 1.092 194 L CA 0.060 55.125 54.840 0.374 0.000 0.810 194 L CB 1.271 43.544 42.059 0.357 0.000 1.153 194 L HN 0.617 nan 8.230 nan 0.000 0.439 195 L N 4.207 125.566 121.223 0.226 0.000 2.341 195 L HA 0.895 5.234 4.340 -0.002 0.000 0.267 195 L C -0.621 176.418 176.870 0.283 0.000 1.009 195 L CA 0.145 55.122 54.840 0.227 0.000 0.819 195 L CB 2.304 44.470 42.059 0.178 0.000 1.323 195 L HN 0.862 nan 8.230 nan 0.000 0.425 196 T N -0.351 114.396 114.554 0.322 0.000 2.932 196 T HA 0.520 4.869 4.350 -0.002 0.000 0.318 196 T C -1.385 173.529 174.700 0.356 0.000 1.265 196 T CA -0.658 61.636 62.100 0.323 0.000 1.036 196 T CB 1.335 70.344 68.868 0.234 0.000 1.209 196 T HN 0.811 nan 8.240 nan 0.000 0.484 197 H N 1.584 120.771 119.070 0.195 0.000 2.954 197 H HA 0.360 4.915 4.556 -0.001 0.000 0.361 197 H C -2.742 172.610 175.328 0.040 0.000 1.122 197 H CA -1.766 54.307 56.048 0.041 0.000 1.217 197 H CB 2.669 32.376 29.762 -0.092 0.000 1.776 197 H HN 0.329 nan 8.280 nan 0.000 0.533 198 P HA -0.152 nan 4.420 nan 0.000 0.218 198 P C 1.309 178.729 177.300 0.200 0.000 1.146 198 P CA 1.399 64.503 63.100 0.008 0.000 0.813 198 P CB 0.310 31.925 31.700 -0.141 0.000 0.778 199 S N -2.320 113.694 115.700 0.523 0.000 2.555 199 S HA -0.017 4.452 4.470 -0.002 0.000 0.230 199 S C 0.230 174.990 174.600 0.266 0.000 0.978 199 S CA -0.070 58.305 58.200 0.292 0.000 0.934 199 S CB -0.689 62.581 63.200 0.116 0.000 0.766 199 S HN -0.015 nan 8.310 nan 0.000 0.533 200 F N 2.223 122.239 119.950 0.110 0.000 2.496 200 F HA 0.559 5.086 4.527 -0.001 0.000 0.341 200 F C -0.107 175.736 175.800 0.072 0.000 1.134 200 F CA -0.634 57.406 58.000 0.066 0.000 0.968 200 F CB 1.136 40.175 39.000 0.065 0.000 1.205 200 F HN 0.060 nan 8.300 nan 0.000 0.436 201 T N 0.352 114.760 114.554 -0.242 0.000 2.716 201 T HA 0.342 4.691 4.350 -0.002 0.000 0.286 201 T C 0.889 175.374 174.700 -0.359 0.000 1.052 201 T CA 0.042 61.939 62.100 -0.338 0.000 1.024 201 T CB 1.048 69.847 68.868 -0.114 0.000 1.349 201 T HN 0.479 nan 8.240 nan 0.000 0.525 202 S N -0.280 115.276 115.700 -0.239 0.000 2.423 202 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 202 S C 1.491 176.040 174.600 -0.084 0.000 1.014 202 S CA 0.829 58.928 58.200 -0.168 0.000 0.965 202 S CB -0.637 62.497 63.200 -0.110 0.000 0.785 202 S HN 0.651 nan 8.310 nan 0.000 0.495 203 E N 1.675 121.841 120.200 -0.057 0.000 2.112 203 E HA 0.104 4.453 4.350 -0.002 0.000 0.190 203 E C 0.792 177.397 176.600 0.009 0.000 0.979 203 E CA 0.995 57.384 56.400 -0.018 0.000 0.814 203 E CB 0.148 29.843 29.700 -0.009 0.000 0.762 203 E HN 0.773 nan 8.360 nan 0.000 0.460 204 S N -1.632 114.086 115.700 0.029 0.000 2.578 204 S HA 0.370 4.839 4.470 -0.002 0.000 0.272 204 S C -0.748 173.961 174.600 0.181 0.000 1.145 204 S CA -0.992 57.258 58.200 0.083 0.000 0.835 204 S CB 1.875 65.109 63.200 0.057 0.000 1.104 204 S HN -0.144 nan 8.310 nan 0.000 0.458 205 T N 1.696 116.365 114.554 0.192 0.000 2.821 205 T HA 0.651 5.000 4.350 -0.002 0.000 0.307 205 T C 0.972 175.724 174.700 0.087 0.000 1.034 205 T CA -0.242 61.987 62.100 0.215 0.000 0.953 205 T CB 1.157 70.096 68.868 0.118 0.000 0.968 205 T HN 0.930 nan 8.240 nan 0.000 0.462 206 K N 2.497 122.945 120.400 0.079 0.000 2.444 206 K HA 0.265 4.584 4.320 -0.002 0.000 0.193 206 K C 0.710 177.304 176.600 -0.010 0.000 1.024 206 K CA 0.555 56.863 56.287 0.034 0.000 1.077 206 K CB 0.065 32.594 32.500 0.047 0.000 0.833 206 K HN 0.669 nan 8.250 nan 0.000 0.517 207 Q N 0.042 119.815 119.800 -0.045 0.000 2.389 207 Q HA 0.406 4.745 4.340 -0.002 0.000 0.277 207 Q C -2.833 173.110 176.000 -0.096 0.000 1.082 207 Q CA -2.157 53.593 55.803 -0.088 0.000 0.810 207 Q CB 3.265 31.900 28.738 -0.171 0.000 1.374 207 Q HN 0.184 nan 8.270 nan 0.000 0.422 208 P HA 0.301 nan 4.420 nan 0.000 0.303 208 P C -1.039 176.222 177.300 -0.064 0.000 1.350 208 P CA -0.353 62.702 63.100 -0.076 0.000 0.880 208 P CB 1.434 33.098 31.700 -0.059 0.000 1.018 209 K N 1.104 121.467 120.400 -0.062 0.000 3.434 209 K HA -0.122 4.197 4.320 -0.002 0.000 0.303 209 K C 1.274 177.901 176.600 0.045 0.000 1.351 209 K CA 0.122 56.408 56.287 -0.001 0.000 0.900 209 K CB -1.595 30.904 32.500 -0.002 0.000 1.385 209 K HN 0.368 nan 8.250 nan 0.000 0.477 210 L N 0.296 121.508 121.223 -0.018 0.000 2.051 210 L HA -0.259 4.080 4.340 -0.002 0.000 0.214 210 L C 2.227 179.163 176.870 0.110 0.000 1.076 210 L CA 2.054 56.921 54.840 0.044 0.000 0.758 210 L CB -0.295 41.731 42.059 -0.054 0.000 0.890 210 L HN 0.378 nan 8.230 nan 0.000 0.433 211 L N -1.052 120.196 121.223 0.040 0.000 2.095 211 L HA -0.190 4.149 4.340 -0.002 0.000 0.204 211 L C 2.417 179.283 176.870 -0.005 0.000 1.080 211 L CA 1.839 56.690 54.840 0.019 0.000 0.759 211 L CB -0.827 41.250 42.059 0.030 0.000 0.914 211 L HN 0.235 nan 8.230 nan 0.000 0.439 212 H N -0.497 118.546 119.070 -0.045 0.000 2.352 212 H HA -0.194 4.361 4.556 -0.002 0.000 0.299 212 H C 2.207 177.496 175.328 -0.065 0.000 1.097 212 H CA 2.350 58.367 56.048 -0.052 0.000 1.311 212 H CB 0.087 29.831 29.762 -0.031 0.000 1.377 212 H HN 0.502 nan 8.280 nan 0.000 0.504 213 Q N -0.542 119.289 119.800 0.053 0.000 2.135 213 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 213 Q C 2.467 178.389 176.000 -0.131 0.000 0.981 213 Q CA 1.760 57.565 55.803 0.004 0.000 0.856 213 Q CB 0.077 28.878 28.738 0.106 0.000 0.902 213 Q HN 0.382 nan 8.270 nan 0.000 0.425 214 V N -0.282 119.512 119.914 -0.198 0.000 2.488 214 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 214 V C 2.162 178.082 176.094 -0.290 0.000 1.046 214 V CA 1.038 63.166 62.300 -0.288 0.000 1.053 214 V CB -0.260 31.325 31.823 -0.397 0.000 0.679 214 V HN 0.160 nan 8.190 nan 0.000 0.458 215 V N 0.360 120.063 119.914 -0.352 0.000 2.237 215 V HA -0.324 3.795 4.120 -0.002 0.000 0.245 215 V C 2.483 178.348 176.094 -0.382 0.000 1.046 215 V CA 2.513 64.530 62.300 -0.471 0.000 1.007 215 V CB -0.657 30.822 31.823 -0.574 0.000 0.638 215 V HN 0.688 nan 8.190 nan 0.000 0.445 216 E N -0.134 119.809 120.200 -0.427 0.000 2.171 216 E HA -0.355 3.994 4.350 -0.002 0.000 0.197 216 E C 2.177 178.657 176.600 -0.201 0.000 0.997 216 E CA 1.790 57.995 56.400 -0.326 0.000 0.810 216 E CB -0.108 29.351 29.700 -0.402 0.000 0.738 216 E HN 0.614 nan 8.360 nan 0.000 0.467 217 Q N 0.622 120.309 119.800 -0.188 0.000 2.079 217 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 217 Q C 2.057 177.986 176.000 -0.118 0.000 0.974 217 Q CA 1.531 57.253 55.803 -0.134 0.000 0.840 217 Q CB -0.243 28.421 28.738 -0.124 0.000 0.898 217 Q HN 0.450 nan 8.270 nan 0.000 0.430 218 L N -0.035 121.116 121.223 -0.121 0.000 2.275 218 L HA -0.139 4.200 4.340 -0.002 0.000 0.215 218 L C 2.376 179.250 176.870 0.007 0.000 1.119 218 L CA 1.037 55.860 54.840 -0.027 0.000 0.790 218 L CB -0.287 41.776 42.059 0.007 0.000 0.919 218 L HN 0.317 nan 8.230 nan 0.000 0.443 219 Q N -0.690 119.068 119.800 -0.071 0.000 2.134 219 Q HA -0.088 4.251 4.340 -0.002 0.000 0.195 219 Q C 2.120 178.050 176.000 -0.117 0.000 0.958 219 Q CA 0.467 56.242 55.803 -0.046 0.000 0.840 219 Q CB 0.028 28.732 28.738 -0.056 0.000 0.918 219 Q HN 0.141 nan 8.270 nan 0.000 0.467 220 K N 0.859 121.165 120.400 -0.158 0.000 2.113 220 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 220 K C 1.811 178.183 176.600 -0.381 0.000 1.047 220 K CA 0.845 56.988 56.287 -0.240 0.000 0.928 220 K CB -0.432 31.978 32.500 -0.149 0.000 0.716 220 K HN 0.101 nan 8.250 nan 0.000 0.446 221 V N 0.973 120.759 119.914 -0.215 0.000 3.573 221 V HA -0.066 4.053 4.120 -0.002 0.000 0.270 221 V C -0.266 175.814 176.094 -0.024 0.000 1.221 221 V CA 0.690 62.908 62.300 -0.136 0.000 1.163 221 V CB -0.789 31.002 31.823 -0.053 0.000 0.847 221 V HN 0.447 nan 8.190 nan 0.000 0.468 222 H N -2.399 116.706 119.070 0.059 0.000 2.903 222 H HA -0.211 4.344 4.556 -0.002 0.000 0.285 222 H C 0.796 176.184 175.328 0.101 0.000 1.231 222 H CA 1.249 57.337 56.048 0.066 0.000 1.135 222 H CB -2.090 27.705 29.762 0.055 0.000 1.328 222 H HN 0.620 nan 8.280 nan 0.000 0.388 223 F N 0.373 120.344 119.950 0.035 0.000 2.383 223 F HA 0.304 4.830 4.527 -0.002 0.000 0.287 223 F C 1.212 177.003 175.800 -0.016 0.000 1.069 223 F CA 0.208 58.198 58.000 -0.016 0.000 1.402 223 F CB 0.508 39.474 39.000 -0.056 0.000 1.116 223 F HN 0.058 nan 8.300 nan 0.000 0.549 224 I N 1.769 122.315 120.570 -0.039 0.000 2.371 224 I HA 0.083 4.252 4.170 -0.002 0.000 0.290 224 I C 1.197 177.318 176.117 0.005 0.000 1.028 224 I CA 0.401 61.642 61.300 -0.099 0.000 1.345 224 I CB 1.411 39.384 38.000 -0.046 0.000 1.407 224 I HN 0.252 nan 8.210 nan 0.000 0.501 225 T N 0.555 115.122 114.554 0.022 0.000 3.038 225 T HA 0.223 4.572 4.350 -0.002 0.000 0.244 225 T C 0.220 175.038 174.700 0.197 0.000 1.016 225 T CA 0.027 62.205 62.100 0.131 0.000 1.098 225 T CB 0.195 69.175 68.868 0.187 0.000 0.954 225 T HN 0.481 nan 8.240 nan 0.000 0.469 226 D N 0.314 120.839 120.400 0.208 0.000 2.581 226 D HA 0.565 5.204 4.640 -0.002 0.000 0.232 226 D C -1.387 175.060 176.300 0.246 0.000 1.143 226 D CA -0.519 53.627 54.000 0.243 0.000 0.881 226 D CB 2.172 43.139 40.800 0.277 0.000 1.500 226 D HN -0.005 nan 8.370 nan 0.000 0.458 227 T N 1.396 116.090 114.554 0.233 0.000 2.864 227 T HA 0.265 4.614 4.350 -0.002 0.000 0.310 227 T C 1.194 175.894 174.700 -0.001 0.000 1.040 227 T CA -0.450 61.732 62.100 0.138 0.000 0.977 227 T CB 0.614 69.656 68.868 0.291 0.000 0.976 227 T HN 0.223 nan 8.240 nan 0.000 0.459 228 L N 1.796 122.856 121.223 -0.272 0.000 1.988 228 L HA 0.055 4.394 4.340 -0.002 0.000 0.207 228 L C 1.437 178.164 176.870 -0.238 0.000 1.071 228 L CA 0.780 55.367 54.840 -0.422 0.000 0.744 228 L CB -0.240 41.401 42.059 -0.697 0.000 0.893 228 L HN 0.679 nan 8.230 nan 0.000 0.433 229 S N -1.304 114.239 115.700 -0.263 0.000 2.596 229 S HA 0.591 5.060 4.470 -0.002 0.000 0.270 229 S C -0.853 173.673 174.600 -0.124 0.000 1.155 229 S CA -0.907 57.227 58.200 -0.110 0.000 0.827 229 S CB 2.725 65.886 63.200 -0.065 0.000 1.130 229 S HN 0.180 nan 8.310 nan 0.000 0.467 230 K N 0.625 121.036 120.400 0.018 0.000 2.635 230 K HA 0.520 4.839 4.320 -0.002 0.000 0.266 230 K C -0.087 176.584 176.600 0.117 0.000 1.033 230 K CA -0.409 55.952 56.287 0.124 0.000 0.919 230 K CB 0.853 33.524 32.500 0.286 0.000 1.289 230 K HN 0.973 nan 8.250 nan 0.000 0.463 231 G N 1.871 110.734 108.800 0.105 0.000 2.890 231 G HA2 0.218 4.177 3.960 -0.002 0.000 0.189 231 G HA3 0.218 4.177 3.960 -0.002 0.000 0.189 231 G C -0.170 174.776 174.900 0.077 0.000 1.342 231 G CA -0.444 44.702 45.100 0.076 0.000 1.026 231 G HN 0.650 nan 8.290 nan 0.000 0.579 232 E N -0.723 119.500 120.200 0.039 0.000 2.474 232 E HA 0.071 4.420 4.350 -0.002 0.000 0.195 232 E C 1.441 178.033 176.600 -0.014 0.000 1.039 232 E CA 0.884 57.285 56.400 0.001 0.000 0.881 232 E CB 0.478 30.149 29.700 -0.048 0.000 0.970 232 E HN 0.514 nan 8.360 nan 0.000 0.486 233 T N -2.783 111.796 114.554 0.041 0.000 3.028 233 T HA 0.167 4.516 4.350 -0.002 0.000 0.262 233 T C 0.382 175.143 174.700 0.102 0.000 0.916 233 T CA -0.399 61.743 62.100 0.070 0.000 0.873 233 T CB 0.532 69.468 68.868 0.113 0.000 1.232 233 T HN -0.155 nan 8.240 nan 0.000 0.529 234 K N 0.278 120.742 120.400 0.107 0.000 2.378 234 K HA 0.652 4.971 4.320 -0.002 0.000 0.252 234 K C -2.224 174.483 176.600 0.180 0.000 0.931 234 K CA -1.142 55.218 56.287 0.122 0.000 0.794 234 K CB 2.039 34.583 32.500 0.075 0.000 1.181 234 K HN 0.157 nan 8.250 nan 0.000 0.425 235 F N 4.949 124.930 119.950 0.052 0.000 2.539 235 F HA 0.485 5.010 4.527 -0.002 0.000 0.318 235 F C -1.452 174.371 175.800 0.039 0.000 1.135 235 F CA -0.628 57.396 58.000 0.040 0.000 0.915 235 F CB 1.470 40.489 39.000 0.031 0.000 1.176 235 F HN 0.385 nan 8.300 nan 0.000 0.440 236 M N 6.097 125.142 119.600 -0.924 0.000 2.190 236 M HA 0.659 5.138 4.480 -0.002 0.000 0.312 236 M C -0.122 175.495 176.300 -1.138 0.000 0.990 236 M CA -0.450 54.427 55.300 -0.706 0.000 0.927 236 M CB 1.705 34.076 32.600 -0.382 0.000 1.571 236 M HN 0.835 nan 8.290 nan 0.000 0.427 237 G N 1.949 110.308 108.800 -0.734 0.000 2.871 237 G HA2 0.801 4.760 3.960 -0.002 0.000 0.282 237 G HA3 0.801 4.760 3.960 -0.002 0.000 0.282 237 G C -1.703 173.151 174.900 -0.076 0.000 1.212 237 G CA -0.475 44.404 45.100 -0.368 0.000 0.812 237 G HN 0.502 nan 8.290 nan 0.000 0.547 238 V N -0.584 119.368 119.914 0.062 0.000 3.049 238 V HA 0.715 4.834 4.120 -0.002 0.000 0.309 238 V C -0.024 176.009 176.094 -0.103 0.000 1.148 238 V CA -0.500 61.805 62.300 0.009 0.000 0.990 238 V CB 0.971 32.851 31.823 0.095 0.000 1.039 238 V HN 1.626 nan 8.190 nan 0.000 0.430 239 C N 1.592 120.722 119.300 -0.284 0.000 3.332 239 C HA 0.943 5.402 4.460 -0.002 0.000 0.329 239 C C -1.122 173.483 174.990 -0.643 0.000 1.434 239 C CA -0.584 58.050 59.018 -0.641 0.000 1.314 239 C CB 1.623 28.619 27.740 -1.240 0.000 1.664 239 C HN 1.136 nan 8.230 nan 0.000 0.457 240 Q N 0.634 119.991 119.800 -0.739 0.000 2.352 240 Q HA 0.563 4.902 4.340 -0.002 0.000 0.270 240 Q C -1.856 174.032 176.000 -0.185 0.000 1.006 240 Q CA -0.559 54.954 55.803 -0.484 0.000 0.880 240 Q CB 1.796 30.096 28.738 -0.730 0.000 1.392 240 Q HN 0.883 nan 8.270 nan 0.000 0.401 241 L N 4.944 126.124 121.223 -0.072 0.000 2.426 241 L HA 0.362 4.701 4.340 -0.002 0.000 0.271 241 L C -1.853 175.091 176.870 0.124 0.000 1.169 241 L CA -1.542 53.294 54.840 -0.007 0.000 0.836 241 L CB 0.455 42.217 42.059 -0.496 0.000 1.112 241 L HN 0.528 nan 8.230 nan 0.000 0.465 242 P HA 0.087 nan 4.420 nan 0.000 0.276 242 P C -0.952 176.489 177.300 0.235 0.000 1.230 242 P CA -0.382 62.809 63.100 0.153 0.000 0.776 242 P CB 1.188 32.955 31.700 0.112 0.000 0.888 243 S N 2.394 118.209 115.700 0.192 0.000 2.638 243 S HA 0.490 4.959 4.470 -0.002 0.000 0.298 243 S C -0.100 174.539 174.600 0.065 0.000 1.111 243 S CA -0.915 57.369 58.200 0.140 0.000 1.027 243 S CB 1.408 64.607 63.200 -0.001 0.000 1.064 243 S HN 0.255 nan 8.310 nan 0.000 0.525 244 K N 1.521 121.941 120.400 0.033 0.000 2.185 244 K HA 0.264 4.583 4.320 -0.002 0.000 0.271 244 K C -0.077 176.524 176.600 0.000 0.000 1.013 244 K CA -0.684 55.616 56.287 0.021 0.000 0.943 244 K CB 0.299 32.811 32.500 0.019 0.000 0.998 244 K HN 0.539 nan 8.250 nan 0.000 0.468 245 N N 2.734 121.438 118.700 0.006 0.000 2.232 245 N HA -0.146 4.593 4.740 -0.002 0.000 0.251 245 N C -0.185 175.320 175.510 -0.008 0.000 1.242 245 N CA 0.962 54.012 53.050 0.001 0.000 0.837 245 N CB 0.158 38.647 38.487 0.004 0.000 1.079 245 N HN 0.627 nan 8.380 nan 0.000 0.461 246 D N -0.475 119.919 120.400 -0.010 0.000 3.059 246 D HA -0.183 4.456 4.640 -0.002 0.000 0.213 246 D C -0.603 175.681 176.300 -0.025 0.000 1.144 246 D CA 1.315 55.306 54.000 -0.014 0.000 0.975 246 D CB -0.793 40.001 40.800 -0.010 0.000 1.125 246 D HN 0.656 nan 8.370 nan 0.000 0.412 247 E N 0.277 120.454 120.200 -0.038 0.000 2.175 247 E HA 0.499 4.848 4.350 -0.002 0.000 0.278 247 E C 0.703 177.251 176.600 -0.086 0.000 0.969 247 E CA -0.324 56.036 56.400 -0.066 0.000 0.796 247 E CB 0.961 30.610 29.700 -0.086 0.000 1.104 247 E HN 0.266 nan 8.360 nan 0.000 0.395 248 K N 3.033 123.379 120.400 -0.090 0.000 2.561 248 K HA -0.061 4.258 4.320 -0.002 0.000 0.280 248 K C 0.202 176.715 176.600 -0.145 0.000 0.975 248 K CA 0.541 56.776 56.287 -0.086 0.000 1.024 248 K CB -0.173 32.281 32.500 -0.077 0.000 0.883 248 K HN 0.505 nan 8.250 nan 0.000 0.496 249 E N -0.054 120.094 120.200 -0.086 0.000 2.392 249 E HA 0.223 4.572 4.350 -0.002 0.000 0.256 249 E C -0.574 175.960 176.600 -0.109 0.000 1.145 249 E CA -0.269 56.083 56.400 -0.079 0.000 0.929 249 E CB 0.271 29.989 29.700 0.031 0.000 0.998 249 E HN 0.557 nan 8.360 nan 0.000 0.442 250 Y N 0.545 120.848 120.300 0.004 0.000 2.304 250 Y HA 0.156 4.705 4.550 -0.002 0.000 0.327 250 Y C -1.837 174.068 175.900 0.008 0.000 1.209 250 Y CA -2.111 55.988 58.100 -0.001 0.000 1.299 250 Y CB 0.089 38.536 38.460 -0.021 0.000 1.249 250 Y HN 0.311 nan 8.280 nan 0.000 0.519 251 P HA 0.032 nan 4.420 nan 0.000 0.271 251 P C -0.531 176.843 177.300 0.124 0.000 1.218 251 P CA 0.095 63.290 63.100 0.158 0.000 0.780 251 P CB 0.421 32.198 31.700 0.130 0.000 0.901 252 H N 2.656 121.685 119.070 -0.069 0.000 2.771 252 H HA 0.252 4.807 4.556 -0.002 0.000 0.364 252 H C 0.540 175.887 175.328 0.032 0.000 1.133 252 H CA 0.137 56.070 56.048 -0.191 0.000 1.423 252 H CB 0.712 30.048 29.762 -0.710 0.000 1.425 252 H HN 0.244 nan 8.280 nan 0.000 0.606 253 R N 1.770 122.327 120.500 0.095 0.000 2.795 253 R HA 0.341 4.680 4.340 -0.002 0.000 0.275 253 R C -0.162 176.074 176.300 -0.107 0.000 0.981 253 R CA -1.102 55.038 56.100 0.066 0.000 0.917 253 R CB 1.755 32.026 30.300 -0.049 0.000 1.202 253 R HN 0.534 nan 8.270 nan 0.000 0.469 254 R N 1.317 121.586 120.500 -0.385 0.000 2.438 254 R HA 0.409 4.748 4.340 -0.002 0.000 0.287 254 R C 0.007 176.172 176.300 -0.225 0.000 1.077 254 R CA -0.205 55.620 56.100 -0.457 0.000 1.034 254 R CB 0.545 30.465 30.300 -0.634 0.000 0.993 254 R HN 0.626 nan 8.270 nan 0.000 0.459 255 I N 1.764 122.250 120.570 -0.140 0.000 2.656 255 I HA 0.272 4.441 4.170 -0.002 0.000 0.292 255 I C -1.348 174.795 176.117 0.043 0.000 1.144 255 I CA -0.590 60.692 61.300 -0.030 0.000 1.038 255 I CB 2.420 40.443 38.000 0.037 0.000 1.244 255 I HN 0.422 nan 8.210 nan 0.000 0.420 256 D N 7.874 128.327 120.400 0.088 0.000 2.619 256 D HA 0.588 5.227 4.640 -0.002 0.000 0.241 256 D C -0.873 175.611 176.300 0.307 0.000 1.087 256 D CA -0.031 54.083 54.000 0.190 0.000 0.851 256 D CB 2.942 43.864 40.800 0.203 0.000 1.474 256 D HN 0.346 nan 8.370 nan 0.000 0.478 257 I N 1.607 122.400 120.570 0.371 0.000 2.500 257 I HA 0.256 4.425 4.170 -0.002 0.000 0.286 257 I C -0.507 175.771 176.117 0.270 0.000 1.063 257 I CA -0.724 60.769 61.300 0.321 0.000 1.062 257 I CB 2.026 40.165 38.000 0.232 0.000 1.223 257 I HN -0.061 nan 8.210 nan 0.000 0.435 258 R N 5.630 126.263 120.500 0.221 0.000 2.343 258 R HA 0.535 4.874 4.340 -0.002 0.000 0.320 258 R C -1.508 174.849 176.300 0.095 0.000 0.956 258 R CA -0.585 55.544 56.100 0.049 0.000 0.836 258 R CB 1.204 31.305 30.300 -0.331 0.000 1.151 258 R HN 0.544 nan 8.270 nan 0.000 0.450 259 L N 6.324 127.630 121.223 0.138 0.000 2.260 259 L HA 0.491 4.830 4.340 -0.002 0.000 0.289 259 L C -1.055 176.009 176.870 0.322 0.000 1.057 259 L CA -0.041 54.931 54.840 0.220 0.000 0.811 259 L CB 0.539 42.709 42.059 0.185 0.000 1.184 259 L HN 0.565 nan 8.230 nan 0.000 0.429 260 I N 6.461 127.221 120.570 0.316 0.000 2.562 260 I HA 0.433 4.602 4.170 -0.002 0.000 0.301 260 I C -2.192 174.039 176.117 0.191 0.000 1.003 260 I CA -2.314 59.154 61.300 0.279 0.000 1.127 260 I CB 1.684 39.769 38.000 0.142 0.000 1.304 260 I HN 0.444 nan 8.210 nan 0.000 0.446 261 P HA 0.113 nan 4.420 nan 0.000 0.271 261 P C 0.634 177.856 177.300 -0.130 0.000 1.233 261 P CA -0.113 62.666 63.100 -0.535 0.000 0.764 261 P CB 0.549 31.867 31.700 -0.637 0.000 0.825 262 K N 3.666 124.036 120.400 -0.050 0.000 2.293 262 K HA -0.212 4.107 4.320 -0.002 0.000 0.204 262 K C 1.065 177.687 176.600 0.037 0.000 1.045 262 K CA 1.640 57.951 56.287 0.040 0.000 0.933 262 K CB -0.054 32.466 32.500 0.033 0.000 0.736 262 K HN 0.529 nan 8.250 nan 0.000 0.463 263 D N -0.597 119.802 120.400 -0.001 0.000 2.349 263 D HA -0.122 4.517 4.640 -0.002 0.000 0.224 263 D C 0.635 176.989 176.300 0.091 0.000 1.029 263 D CA 0.596 54.621 54.000 0.042 0.000 0.879 263 D CB 0.209 41.013 40.800 0.007 0.000 0.906 263 D HN 0.363 nan 8.370 nan 0.000 0.528 264 Q N -0.926 118.923 119.800 0.081 0.000 2.139 264 Q HA 0.061 4.400 4.340 -0.002 0.000 0.219 264 Q C 0.801 176.864 176.000 0.105 0.000 0.805 264 Q CA -0.496 55.376 55.803 0.115 0.000 1.024 264 Q CB 0.188 28.985 28.738 0.099 0.000 1.163 264 Q HN 0.237 nan 8.270 nan 0.000 0.485 265 Y N 0.361 120.628 120.300 -0.055 0.000 2.172 265 Y HA -0.402 4.147 4.550 -0.002 0.000 0.280 265 Y C 1.080 176.880 175.900 -0.166 0.000 1.209 265 Y CA 1.983 59.987 58.100 -0.160 0.000 1.171 265 Y CB -0.095 38.159 38.460 -0.343 0.000 0.965 265 Y HN 0.128 nan 8.280 nan 0.000 0.520 266 Y N -1.368 118.955 120.300 0.039 0.000 2.153 266 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 266 Y C 2.943 178.850 175.900 0.011 0.000 1.127 266 Y CA 1.368 59.465 58.100 -0.004 0.000 1.131 266 Y CB -1.300 37.279 38.460 0.197 0.000 0.995 266 Y HN 0.197 nan 8.280 nan 0.000 0.505 267 C N -0.147 119.272 119.300 0.198 0.000 2.413 267 C HA -0.172 4.287 4.460 -0.002 0.000 0.276 267 C C 3.033 178.083 174.990 0.101 0.000 1.248 267 C CA 1.523 60.627 59.018 0.143 0.000 1.742 267 C CB -1.559 26.243 27.740 0.103 0.000 2.017 267 C HN 0.782 nan 8.230 nan 0.000 0.481 268 G N -0.710 108.106 108.800 0.027 0.000 2.422 268 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.218 268 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.218 268 G C 1.753 176.711 174.900 0.098 0.000 1.140 268 G CA 1.054 46.182 45.100 0.046 0.000 0.775 268 G HN 0.442 nan 8.290 nan 0.000 0.545 269 V N 0.287 120.137 119.914 -0.107 0.000 2.488 269 V HA 0.011 4.130 4.120 -0.002 0.000 0.246 269 V C 2.590 178.725 176.094 0.068 0.000 1.046 269 V CA 1.699 63.932 62.300 -0.113 0.000 1.053 269 V CB -0.035 31.496 31.823 -0.486 0.000 0.679 269 V HN 0.307 nan 8.190 nan 0.000 0.458 270 L N 0.175 121.480 121.223 0.138 0.000 1.994 270 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 270 L C 2.386 179.397 176.870 0.235 0.000 1.071 270 L CA 3.056 58.039 54.840 0.238 0.000 0.745 270 L CB -1.167 41.066 42.059 0.289 0.000 0.892 270 L HN 0.624 nan 8.230 nan 0.000 0.431 271 Y N -0.816 119.564 120.300 0.132 0.000 2.081 271 Y HA -0.317 4.232 4.550 -0.002 0.000 0.280 271 Y C 2.133 178.171 175.900 0.231 0.000 1.163 271 Y CA 1.975 60.153 58.100 0.130 0.000 1.135 271 Y CB -1.048 37.419 38.460 0.012 0.000 0.970 271 Y HN 0.206 nan 8.280 nan 0.000 0.498 272 F N 0.969 120.482 119.950 -0.728 0.000 2.699 272 F HA -0.015 4.510 4.527 -0.002 0.000 0.298 272 F C 1.961 177.571 175.800 -0.316 0.000 1.154 272 F CA 1.277 58.832 58.000 -0.742 0.000 1.457 272 F CB -0.688 38.118 39.000 -0.324 0.000 1.106 272 F HN 0.158 nan 8.300 nan 0.000 0.585 273 T N -0.998 113.521 114.554 -0.058 0.000 3.037 273 T HA 0.289 4.638 4.350 -0.002 0.000 0.252 273 T C 1.387 176.035 174.700 -0.087 0.000 1.073 273 T CA 0.631 62.687 62.100 -0.073 0.000 1.091 273 T CB -0.473 68.384 68.868 -0.018 0.000 0.935 273 T HN 0.423 nan 8.240 nan 0.000 0.488 274 G N 2.105 110.898 108.800 -0.012 0.000 2.581 274 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.291 274 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.291 274 G C 0.445 175.347 174.900 0.004 0.000 1.277 274 G CA 0.208 45.358 45.100 0.083 0.000 0.959 274 G HN 0.991 nan 8.290 nan 0.000 0.554 275 S N 0.704 116.430 115.700 0.044 0.000 2.596 275 S HA 0.325 4.794 4.470 -0.002 0.000 0.260 275 S C 1.655 176.365 174.600 0.183 0.000 1.336 275 S CA 0.936 59.191 58.200 0.092 0.000 0.993 275 S CB 1.072 64.313 63.200 0.069 0.000 0.923 275 S HN 1.307 nan 8.310 nan 0.000 0.567 276 D N 0.758 121.229 120.400 0.119 0.000 2.133 276 D HA -0.217 4.422 4.640 -0.002 0.000 0.195 276 D C 1.753 178.137 176.300 0.141 0.000 0.997 276 D CA 1.442 55.521 54.000 0.131 0.000 0.840 276 D CB -0.432 40.435 40.800 0.112 0.000 0.947 276 D HN 0.591 nan 8.370 nan 0.000 0.452 277 I N -0.493 120.157 120.570 0.133 0.000 2.286 277 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 277 I C 2.382 178.586 176.117 0.144 0.000 1.104 277 I CA 0.603 61.971 61.300 0.113 0.000 1.397 277 I CB -0.184 37.867 38.000 0.084 0.000 1.072 277 I HN -0.115 nan 8.210 nan 0.000 0.417 278 F N 2.016 121.993 119.950 0.044 0.000 2.126 278 F HA -0.308 4.218 4.527 -0.003 0.000 0.299 278 F C 2.113 177.972 175.800 0.098 0.000 1.096 278 F CA 1.904 59.937 58.000 0.056 0.000 1.255 278 F CB -0.395 38.624 39.000 0.033 0.000 0.997 278 F HN 0.086 nan 8.300 nan 0.000 0.479 279 N N 1.035 119.820 118.700 0.141 0.000 2.025 279 N HA -0.231 4.508 4.740 -0.002 0.000 0.194 279 N C 1.886 177.380 175.510 -0.026 0.000 1.044 279 N CA 1.831 54.908 53.050 0.044 0.000 0.851 279 N CB -0.640 37.956 38.487 0.182 0.000 1.036 279 N HN 0.343 nan 8.380 nan 0.000 0.422 280 K N 0.507 120.927 120.400 0.033 0.000 2.113 280 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 280 K C 1.403 178.003 176.600 -0.000 0.000 1.047 280 K CA 1.180 57.484 56.287 0.028 0.000 0.928 280 K CB 0.007 32.539 32.500 0.054 0.000 0.716 280 K HN 0.148 nan 8.250 nan 0.000 0.446 281 N N 0.890 119.584 118.700 -0.010 0.000 2.039 281 N HA -0.221 4.518 4.740 -0.002 0.000 0.193 281 N C 1.769 177.291 175.510 0.021 0.000 1.044 281 N CA 1.693 54.761 53.050 0.030 0.000 0.847 281 N CB -0.334 38.187 38.487 0.056 0.000 1.030 281 N HN 0.289 nan 8.380 nan 0.000 0.422 282 M N 1.160 120.711 119.600 -0.082 0.000 2.082 282 M HA -0.172 4.307 4.480 -0.002 0.000 0.258 282 M C 1.971 178.143 176.300 -0.213 0.000 1.069 282 M CA 1.608 56.779 55.300 -0.214 0.000 1.102 282 M CB 0.015 32.416 32.600 -0.331 0.000 1.336 282 M HN 0.063 nan 8.290 nan 0.000 0.404 283 R N 0.001 120.426 120.500 -0.126 0.000 2.096 283 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 283 R C 2.259 178.516 176.300 -0.072 0.000 1.127 283 R CA 1.419 57.470 56.100 -0.083 0.000 0.968 283 R CB -0.719 29.561 30.300 -0.033 0.000 0.861 283 R HN 0.522 nan 8.270 nan 0.000 0.440 284 A N 0.807 123.599 122.820 -0.048 0.000 1.855 284 A HA -0.233 4.086 4.320 -0.002 0.000 0.215 284 A C 1.998 179.554 177.584 -0.047 0.000 1.191 284 A CA 1.776 53.797 52.037 -0.027 0.000 0.613 284 A CB -0.770 18.235 19.000 0.010 0.000 0.829 284 A HN 0.395 nan 8.150 nan 0.000 0.442 285 H N 0.278 119.222 119.070 -0.210 0.000 2.352 285 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 285 H C 2.156 177.310 175.328 -0.290 0.000 1.097 285 H CA 1.948 57.802 56.048 -0.324 0.000 1.311 285 H CB -0.444 28.880 29.762 -0.731 0.000 1.377 285 H HN 0.391 nan 8.280 nan 0.000 0.504 286 A N 0.901 123.537 122.820 -0.307 0.000 1.859 286 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 286 A C 2.616 180.112 177.584 -0.146 0.000 1.209 286 A CA 2.105 54.017 52.037 -0.208 0.000 0.639 286 A CB -1.272 17.666 19.000 -0.103 0.000 0.835 286 A HN 0.498 nan 8.150 nan 0.000 0.450 287 L N -1.004 120.146 121.223 -0.122 0.000 2.129 287 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 287 L C 2.515 179.290 176.870 -0.158 0.000 1.087 287 L CA 1.795 56.563 54.840 -0.119 0.000 0.757 287 L CB -0.581 41.428 42.059 -0.083 0.000 0.896 287 L HN 0.509 nan 8.230 nan 0.000 0.434 288 E N -0.353 119.739 120.200 -0.180 0.000 2.347 288 E HA -0.129 4.220 4.350 -0.002 0.000 0.196 288 E C 1.660 178.126 176.600 -0.223 0.000 1.008 288 E CA 0.425 56.721 56.400 -0.173 0.000 0.852 288 E CB 0.307 29.927 29.700 -0.134 0.000 0.783 288 E HN 0.225 nan 8.360 nan 0.000 0.505 289 K N -1.134 119.095 120.400 -0.286 0.000 2.367 289 K HA 0.122 4.441 4.320 -0.002 0.000 0.194 289 K C 1.020 177.386 176.600 -0.390 0.000 1.027 289 K CA 0.714 56.857 56.287 -0.240 0.000 1.075 289 K CB 1.418 33.831 32.500 -0.144 0.000 0.845 289 K HN 0.226 nan 8.250 nan 0.000 0.529 290 G N 0.771 109.316 108.800 -0.426 0.000 2.184 290 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.206 290 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.206 290 G C -0.031 174.433 174.900 -0.726 0.000 0.995 290 G CA -0.434 44.315 45.100 -0.585 0.000 0.651 290 G HN 0.144 nan 8.290 nan 0.000 0.511 291 F N 0.343 120.205 119.950 -0.146 0.000 2.457 291 F HA 0.815 5.341 4.527 -0.002 0.000 0.330 291 F C 0.728 176.451 175.800 -0.128 0.000 1.069 291 F CA -0.315 57.599 58.000 -0.142 0.000 1.009 291 F CB 1.995 40.895 39.000 -0.166 0.000 1.276 291 F HN -0.021 nan 8.300 nan 0.000 0.492 292 T N 2.349 116.970 114.554 0.112 0.000 2.949 292 T HA 0.648 4.997 4.350 -0.002 0.000 0.300 292 T C -0.878 173.834 174.700 0.021 0.000 0.988 292 T CA -0.343 61.775 62.100 0.030 0.000 0.993 292 T CB 0.017 68.889 68.868 0.006 0.000 0.984 292 T HN 0.427 nan 8.240 nan 0.000 0.442 293 I N 4.894 125.463 120.570 -0.003 0.000 2.707 293 I HA 0.645 4.814 4.170 -0.002 0.000 0.309 293 I C -0.289 175.819 176.117 -0.014 0.000 1.001 293 I CA -0.944 60.347 61.300 -0.014 0.000 1.129 293 I CB 1.928 39.907 38.000 -0.034 0.000 1.308 293 I HN 0.806 nan 8.210 nan 0.000 0.466 294 N N 1.158 119.844 118.700 -0.023 0.000 3.043 294 N HA 0.033 4.772 4.740 -0.002 0.000 0.243 294 N C 0.077 175.488 175.510 -0.164 0.000 1.347 294 N CA -0.846 52.151 53.050 -0.089 0.000 0.896 294 N CB 0.485 38.938 38.487 -0.057 0.000 1.501 294 N HN 0.596 nan 8.380 nan 0.000 0.504 295 E N -0.225 119.721 120.200 -0.424 0.000 2.301 295 E HA -0.308 4.041 4.350 -0.002 0.000 0.202 295 E C -0.010 176.363 176.600 -0.378 0.000 1.017 295 E CA 1.787 57.874 56.400 -0.522 0.000 0.831 295 E CB -0.465 28.542 29.700 -1.155 0.000 0.742 295 E HN 0.720 nan 8.360 nan 0.000 0.491 296 Y N 1.581 121.830 120.300 -0.086 0.000 2.239 296 Y HA 0.122 4.671 4.550 -0.002 0.000 0.293 296 Y C 1.897 177.786 175.900 -0.020 0.000 1.126 296 Y CA 1.056 59.124 58.100 -0.052 0.000 1.128 296 Y CB -0.341 38.083 38.460 -0.061 0.000 1.066 296 Y HN 0.222 nan 8.280 nan 0.000 0.516 297 T N -2.419 112.223 114.554 0.147 0.000 2.754 297 T HA 0.536 4.885 4.350 -0.002 0.000 0.296 297 T C -1.344 173.370 174.700 0.023 0.000 1.205 297 T CA -0.823 61.321 62.100 0.073 0.000 1.009 297 T CB 1.482 70.382 68.868 0.053 0.000 1.368 297 T HN 0.099 nan 8.240 nan 0.000 0.509 298 I N 0.905 121.456 120.570 -0.032 0.000 2.439 298 I HA 0.621 4.790 4.170 -0.002 0.000 0.283 298 I C -0.996 175.057 176.117 -0.107 0.000 1.023 298 I CA -0.872 60.372 61.300 -0.094 0.000 1.100 298 I CB 0.972 38.843 38.000 -0.215 0.000 1.238 298 I HN 0.668 nan 8.210 nan 0.000 0.445 299 R N 7.915 128.409 120.500 -0.010 0.000 2.778 299 R HA 0.616 4.955 4.340 -0.002 0.000 0.277 299 R C -2.667 173.715 176.300 0.137 0.000 0.977 299 R CA -1.776 54.340 56.100 0.027 0.000 0.950 299 R CB 1.471 31.778 30.300 0.011 0.000 1.165 299 R HN 0.387 nan 8.270 nan 0.000 0.474 300 P HA 0.145 nan 4.420 nan 0.000 0.278 300 P C -0.884 176.372 177.300 -0.074 0.000 1.238 300 P CA -0.287 62.828 63.100 0.025 0.000 0.794 300 P CB 0.896 32.611 31.700 0.025 0.000 0.955 301 L N 1.779 122.902 121.223 -0.168 0.000 2.334 301 L HA 0.560 4.899 4.340 -0.002 0.000 0.277 301 L C 1.453 178.255 176.870 -0.113 0.000 1.075 301 L CA -0.435 54.333 54.840 -0.121 0.000 0.804 301 L CB 0.884 42.862 42.059 -0.134 0.000 1.174 301 L HN 0.435 nan 8.230 nan 0.000 0.438 302 G N 0.601 109.355 108.800 -0.076 0.000 2.557 302 G HA2 0.390 4.349 3.960 -0.002 0.000 0.292 302 G HA3 0.390 4.349 3.960 -0.002 0.000 0.292 302 G C 1.074 175.935 174.900 -0.066 0.000 1.237 302 G CA -0.079 44.982 45.100 -0.065 0.000 0.978 302 G HN 0.562 nan 8.290 nan 0.000 0.498 303 V N -2.253 117.628 119.914 -0.055 0.000 2.307 303 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 303 V C 2.531 178.599 176.094 -0.044 0.000 1.045 303 V CA 2.549 64.819 62.300 -0.051 0.000 1.024 303 V CB -1.489 30.308 31.823 -0.042 0.000 0.651 303 V HN 0.583 nan 8.190 nan 0.000 0.449 304 T N 0.440 114.972 114.554 -0.037 0.000 2.897 304 T HA 0.141 4.490 4.350 -0.002 0.000 0.271 304 T C 1.497 176.177 174.700 -0.033 0.000 1.084 304 T CA 2.036 64.117 62.100 -0.031 0.000 1.123 304 T CB -0.514 68.339 68.868 -0.026 0.000 0.865 304 T HN 1.340 nan 8.240 nan 0.000 0.496 305 G N 0.061 108.837 108.800 -0.040 0.000 2.184 305 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.206 305 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.206 305 G C 0.140 175.017 174.900 -0.037 0.000 0.995 305 G CA -0.158 44.917 45.100 -0.042 0.000 0.651 305 G HN 0.518 nan 8.290 nan 0.000 0.511 306 V N 1.870 121.764 119.914 -0.034 0.000 2.555 306 V HA 0.632 4.751 4.120 -0.002 0.000 0.286 306 V C 1.162 177.237 176.094 -0.032 0.000 1.044 306 V CA -0.089 62.194 62.300 -0.028 0.000 1.026 306 V CB 1.106 32.915 31.823 -0.024 0.000 0.981 306 V HN 1.100 nan 8.190 nan 0.000 0.480 307 A N 4.379 127.184 122.820 -0.025 0.000 2.462 307 A HA 0.621 4.940 4.320 -0.002 0.000 0.243 307 A C 0.879 178.452 177.584 -0.018 0.000 1.076 307 A CA 0.401 52.425 52.037 -0.022 0.000 0.773 307 A CB 0.182 19.176 19.000 -0.010 0.000 1.010 307 A HN 1.074 nan 8.150 nan 0.000 0.493 308 G N 0.471 109.261 108.800 -0.016 0.000 2.525 308 G HA2 0.472 4.431 3.960 -0.002 0.000 0.287 308 G HA3 0.472 4.431 3.960 -0.002 0.000 0.287 308 G C -0.196 174.701 174.900 -0.006 0.000 1.350 308 G CA -0.582 44.511 45.100 -0.012 0.000 1.039 308 G HN 0.730 nan 8.290 nan 0.000 0.513 309 E N 0.372 120.569 120.200 -0.004 0.000 2.415 309 E HA 0.116 4.465 4.350 -0.002 0.000 0.262 309 E C -2.100 174.494 176.600 -0.009 0.000 1.038 309 E CA -1.114 55.283 56.400 -0.005 0.000 0.921 309 E CB 0.307 30.006 29.700 -0.001 0.000 0.950 309 E HN 0.072 nan 8.360 nan 0.000 0.438 310 P HA 0.066 nan 4.420 nan 0.000 0.271 310 P C -0.350 176.928 177.300 -0.036 0.000 1.216 310 P CA 0.168 63.253 63.100 -0.024 0.000 0.771 310 P CB 0.425 32.122 31.700 -0.006 0.000 0.864 311 L N 5.629 126.791 121.223 -0.103 0.000 2.371 311 L HA 0.349 4.688 4.340 -0.002 0.000 0.272 311 L C -1.572 175.291 176.870 -0.011 0.000 1.124 311 L CA -2.058 52.711 54.840 -0.118 0.000 0.816 311 L CB 0.233 42.029 42.059 -0.439 0.000 1.129 311 L HN 0.263 nan 8.230 nan 0.000 0.448 312 P HA 0.080 nan 4.420 nan 0.000 0.268 312 P C -0.987 176.425 177.300 0.187 0.000 1.204 312 P CA -0.050 63.122 63.100 0.120 0.000 0.768 312 P CB 1.194 32.957 31.700 0.105 0.000 0.842 313 V N 3.332 123.346 119.914 0.166 0.000 2.577 313 V HA 0.201 4.320 4.120 -0.002 0.000 0.303 313 V C 0.372 176.518 176.094 0.087 0.000 1.042 313 V CA -0.216 62.184 62.300 0.166 0.000 0.872 313 V CB 1.926 33.879 31.823 0.217 0.000 0.998 313 V HN 0.494 nan 8.190 nan 0.000 0.423 314 D N 2.299 122.651 120.400 -0.081 0.000 2.431 314 D HA 0.236 4.875 4.640 -0.002 0.000 0.213 314 D C 0.468 176.334 176.300 -0.723 0.000 1.130 314 D CA 0.621 54.485 54.000 -0.227 0.000 0.834 314 D CB 1.227 41.965 40.800 -0.104 0.000 0.985 314 D HN 0.719 nan 8.370 nan 0.000 0.504 315 S N -1.494 113.729 115.700 -0.795 0.000 2.633 315 S HA 0.152 4.621 4.470 -0.002 0.000 0.271 315 S C 0.525 175.017 174.600 -0.180 0.000 1.112 315 S CA -0.757 56.965 58.200 -0.797 0.000 0.828 315 S CB 1.386 64.364 63.200 -0.371 0.000 1.086 315 S HN -0.152 nan 8.310 nan 0.000 0.461 316 E N 1.006 121.283 120.200 0.128 0.000 2.085 316 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 316 E C 1.727 178.637 176.600 0.516 0.000 0.994 316 E CA 1.353 58.016 56.400 0.438 0.000 0.801 316 E CB -0.197 29.831 29.700 0.548 0.000 0.743 316 E HN 0.659 nan 8.360 nan 0.000 0.453 317 K N 0.998 121.566 120.400 0.280 0.000 2.113 317 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 317 K C 1.571 178.312 176.600 0.235 0.000 1.047 317 K CA 1.760 58.186 56.287 0.231 0.000 0.928 317 K CB 0.035 32.485 32.500 -0.084 0.000 0.716 317 K HN 0.021 nan 8.250 nan 0.000 0.446 318 D N 0.731 121.189 120.400 0.096 0.000 2.149 318 D HA -0.183 4.456 4.640 -0.002 0.000 0.198 318 D C 1.888 178.261 176.300 0.122 0.000 0.990 318 D CA 1.384 55.381 54.000 -0.004 0.000 0.839 318 D CB -0.132 40.657 40.800 -0.019 0.000 0.948 318 D HN 0.376 nan 8.370 nan 0.000 0.460 319 I N -0.067 120.696 120.570 0.322 0.000 2.252 319 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 319 I C 2.094 178.377 176.117 0.277 0.000 1.102 319 I CA 0.724 62.222 61.300 0.329 0.000 1.385 319 I CB -0.342 37.817 38.000 0.264 0.000 1.064 319 I HN -0.131 nan 8.210 nan 0.000 0.414 320 F N 1.195 121.270 119.950 0.208 0.000 2.234 320 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 320 F C 2.292 178.200 175.800 0.180 0.000 1.087 320 F CA 1.147 59.307 58.000 0.267 0.000 1.340 320 F CB -0.753 38.454 39.000 0.345 0.000 1.031 320 F HN 0.094 nan 8.300 nan 0.000 0.500 321 D N -0.624 119.927 120.400 0.253 0.000 2.084 321 D HA -0.215 4.424 4.640 -0.002 0.000 0.194 321 D C 2.232 178.520 176.300 -0.019 0.000 0.990 321 D CA 1.561 55.592 54.000 0.052 0.000 0.826 321 D CB -0.609 40.108 40.800 -0.137 0.000 0.971 321 D HN 0.242 nan 8.370 nan 0.000 0.453 322 Y N 1.364 121.617 120.300 -0.078 0.000 2.151 322 Y HA -0.164 4.386 4.550 0.001 0.000 0.284 322 Y C 2.411 178.181 175.900 -0.217 0.000 1.166 322 Y CA 0.909 58.833 58.100 -0.294 0.000 1.163 322 Y CB -0.690 37.368 38.460 -0.669 0.000 0.974 322 Y HN 0.115 nan 8.280 nan 0.000 0.511 323 I N -2.101 118.464 120.570 -0.009 0.000 3.564 323 I HA 0.008 4.177 4.170 -0.002 0.000 0.294 323 I C 0.197 176.334 176.117 0.034 0.000 1.289 323 I CA 0.446 61.693 61.300 -0.087 0.000 1.325 323 I CB -0.569 37.277 38.000 -0.258 0.000 1.039 323 I HN 0.165 nan 8.210 nan 0.000 0.474 324 Q N 0.143 120.037 119.800 0.156 0.000 2.470 324 Q HA -0.168 4.171 4.340 -0.002 0.000 0.290 324 Q C -1.228 175.029 176.000 0.427 0.000 1.353 324 Q CA 0.387 56.333 55.803 0.239 0.000 0.787 324 Q CB -1.320 27.534 28.738 0.193 0.000 1.158 324 Q HN 0.652 nan 8.270 nan 0.000 0.426 325 W N 1.263 122.715 121.300 0.252 0.000 2.632 325 W HA 0.405 5.063 4.660 -0.003 0.000 0.328 325 W C 0.267 176.954 176.519 0.280 0.000 1.044 325 W CA -1.206 56.286 57.345 0.246 0.000 1.225 325 W CB 1.026 30.644 29.460 0.263 0.000 1.396 325 W HN -0.084 nan 8.180 nan 0.000 0.499 326 K N 3.378 123.985 120.400 0.344 0.000 2.379 326 K HA -0.014 4.305 4.320 -0.002 0.000 0.284 326 K C -0.079 176.614 176.600 0.156 0.000 1.044 326 K CA -0.387 56.019 56.287 0.199 0.000 0.974 326 K CB 0.464 33.015 32.500 0.085 0.000 0.962 326 K HN 0.352 nan 8.250 nan 0.000 0.474 327 Y N 3.102 123.359 120.300 -0.072 0.000 3.073 327 Y HA -0.238 4.312 4.550 -0.001 0.000 0.344 327 Y C -0.218 175.479 175.900 -0.339 0.000 1.277 327 Y CA 0.901 58.735 58.100 -0.443 0.000 1.534 327 Y CB 0.511 38.759 38.460 -0.354 0.000 1.273 327 Y HN 0.494 nan 8.280 nan 0.000 0.633 328 R N 5.125 124.815 120.500 -1.350 0.000 2.502 328 R HA 0.192 4.530 4.340 -0.002 0.000 0.298 328 R C -1.023 174.621 176.300 -1.092 0.000 1.018 328 R CA -0.928 54.705 56.100 -0.780 0.000 0.899 328 R CB 1.637 31.767 30.300 -0.284 0.000 1.181 328 R HN 0.708 nan 8.270 nan 0.000 0.444 329 E N 3.370 123.190 120.200 -0.634 0.000 2.398 329 E HA 0.051 4.400 4.350 -0.002 0.000 0.263 329 E C -1.517 174.895 176.600 -0.314 0.000 1.046 329 E CA -1.932 54.261 56.400 -0.346 0.000 0.908 329 E CB 0.925 30.599 29.700 -0.044 0.000 0.963 329 E HN 0.199 nan 8.360 nan 0.000 0.431 330 P HA -0.295 nan 4.420 nan 0.000 0.219 330 P C 0.502 177.655 177.300 -0.244 0.000 1.153 330 P CA 1.698 64.656 63.100 -0.237 0.000 0.865 330 P CB 0.166 31.780 31.700 -0.143 0.000 0.788 331 K N -0.814 119.474 120.400 -0.188 0.000 2.218 331 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 331 K C 0.895 177.394 176.600 -0.169 0.000 1.046 331 K CA 1.247 57.437 56.287 -0.161 0.000 0.933 331 K CB -0.940 31.485 32.500 -0.124 0.000 0.728 331 K HN 0.333 nan 8.250 nan 0.000 0.454 332 D N 0.667 120.943 120.400 -0.208 0.000 2.424 332 D HA 0.045 4.684 4.640 -0.002 0.000 0.220 332 D C -0.201 175.959 176.300 -0.234 0.000 1.150 332 D CA 0.014 53.901 54.000 -0.188 0.000 0.831 332 D CB 0.393 41.092 40.800 -0.169 0.000 0.981 332 D HN 0.099 nan 8.370 nan 0.000 0.500 333 R N 0.464 120.745 120.500 -0.364 0.000 2.255 333 R HA 0.555 4.894 4.340 -0.002 0.000 0.326 333 R C -0.235 175.910 176.300 -0.257 0.000 0.986 333 R CA -0.081 55.662 56.100 -0.595 0.000 0.847 333 R CB 1.561 31.081 30.300 -1.299 0.000 1.111 333 R HN -0.161 nan 8.270 nan 0.000 0.452 334 S N 0.000 115.697 115.700 -0.006 0.000 2.498 334 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 334 S CA 0.000 58.233 58.200 0.055 0.000 1.107 334 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517