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 3hqq_1_H DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 Q N 0.605 120.389 119.800 -0.026 0.000 2.224 2 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 2 Q C 1.607 177.623 176.000 0.026 0.000 0.970 2 Q CA 1.785 57.574 55.803 -0.025 0.000 0.865 2 Q CB -0.371 28.324 28.738 -0.071 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.567 120.663 121.223 0.012 0.000 1.994 3 L HA -0.149 4.191 4.340 0.000 0.000 0.208 3 L C 2.139 179.027 176.870 0.029 0.000 1.071 3 L CA 1.406 56.253 54.840 0.012 0.000 0.745 3 L CB -0.648 41.411 42.059 0.001 0.000 0.892 3 L HN 0.413 nan 8.230 nan 0.000 0.431 4 A N -0.920 121.925 122.820 0.042 0.000 1.877 4 A HA -0.337 3.983 4.320 0.000 0.000 0.216 4 A C 2.023 179.638 177.584 0.052 0.000 1.186 4 A CA 1.971 54.032 52.037 0.040 0.000 0.620 4 A CB -1.041 17.986 19.000 0.044 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.453 119.517 119.070 -0.010 0.000 2.390 5 H HA -0.141 4.415 4.556 0.000 0.000 0.298 5 H C 1.896 177.216 175.328 -0.014 0.000 1.106 5 H CA 2.064 58.108 56.048 -0.007 0.000 1.297 5 H CB -0.089 29.668 29.762 -0.009 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.175 118.879 118.700 0.007 0.000 2.272 6 N HA -0.126 4.614 4.740 0.000 0.000 0.185 6 N C 1.853 177.310 175.510 -0.088 0.000 1.014 6 N CA 1.104 54.121 53.050 -0.055 0.000 0.870 6 N CB -0.160 38.318 38.487 -0.015 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.327 121.509 121.223 -0.068 0.000 2.217 7 L HA -0.064 4.276 4.340 0.000 0.000 0.211 7 L C 2.184 179.010 176.870 -0.073 0.000 1.107 7 L CA 1.219 56.028 54.840 -0.052 0.000 0.783 7 L CB -0.580 41.463 42.059 -0.027 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.481 111.996 114.554 -0.128 0.000 3.100 8 T HA 0.139 4.489 4.350 0.000 0.000 0.253 8 T C 0.772 175.387 174.700 -0.141 0.000 1.118 8 T CA -0.173 61.849 62.100 -0.130 0.000 1.058 8 T CB -0.312 68.464 68.868 -0.154 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.850 122.975 121.223 -0.163 0.000 2.452 9 L HA 0.525 4.865 4.340 0.000 0.000 0.267 9 L C 0.496 177.350 176.870 -0.026 0.000 1.188 9 L CA -0.544 54.238 54.840 -0.097 0.000 0.821 9 L CB 0.918 42.927 42.059 -0.083 0.000 1.102 9 L HN 0.151 nan 8.230 nan 0.000 0.470 10 S N 0.996 116.706 115.700 0.016 0.000 2.541 10 S HA 0.383 4.853 4.470 0.000 0.000 0.280 10 S C 0.711 175.376 174.600 0.109 0.000 1.112 10 S CA -0.898 57.336 58.200 0.058 0.000 0.925 10 S CB 1.427 64.667 63.200 0.066 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.322 121.983 120.570 0.152 0.000 2.454 11 I HA 0.051 4.221 4.170 0.000 0.000 0.254 11 I C 0.936 177.197 176.117 0.240 0.000 1.156 11 I CA 1.577 62.991 61.300 0.190 0.000 1.433 11 I CB -0.312 37.815 38.000 0.212 0.000 1.082 11 I HN 0.601 nan 8.210 nan 0.000 0.432 12 F N 1.880 121.834 119.950 0.008 0.000 2.773 12 F HA 0.149 4.676 4.527 0.000 0.000 0.304 12 F C 0.388 176.193 175.800 0.008 0.000 1.129 12 F CA -0.732 57.272 58.000 0.007 0.000 1.378 12 F CB -0.095 38.908 39.000 0.004 0.000 1.095 12 F HN 0.065 nan 8.300 nan 0.000 0.565 13 D N 2.727 123.209 120.400 0.136 0.000 2.424 13 D HA 0.071 4.711 4.640 0.000 0.000 0.244 13 D C -1.963 174.359 176.300 0.038 0.000 1.134 13 D CA -1.215 52.834 54.000 0.081 0.000 0.881 13 D CB 0.277 41.116 40.800 0.066 0.000 1.191 13 D HN 0.037 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.011 177.294 177.300 0.009 0.000 1.227 14 P CA -0.535 62.569 63.100 0.007 0.000 0.781 14 P CB 0.808 32.519 31.700 0.018 0.000 0.906 15 V N 0.627 120.536 119.914 -0.008 0.000 3.385 15 V HA 0.644 4.764 4.120 0.000 0.000 0.301 15 V C 0.451 176.542 176.094 -0.006 0.000 1.082 15 V CA -0.710 61.583 62.300 -0.012 0.000 1.085 15 V CB -0.178 31.627 31.823 -0.030 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.713 124.514 122.820 -0.031 0.000 2.346 16 A HA 0.304 4.624 4.320 0.000 0.000 0.252 16 A C 1.119 178.722 177.584 0.032 0.000 1.089 16 A CA 0.036 52.061 52.037 -0.020 0.000 0.797 16 A CB -0.322 18.584 19.000 -0.157 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.921 117.862 118.700 0.137 0.000 2.461 17 N HA 0.079 4.819 4.740 0.000 0.000 0.188 17 N C -0.338 175.360 175.510 0.314 0.000 1.134 17 N CA 0.334 53.508 53.050 0.206 0.000 0.878 17 N CB -0.042 38.589 38.487 0.240 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.310 119.018 120.300 0.047 0.000 2.534 18 Y HA 0.498 5.048 4.550 0.000 0.000 0.345 18 Y C -1.100 174.808 175.900 0.013 0.000 1.031 18 Y CA -1.626 56.493 58.100 0.031 0.000 1.022 18 Y CB 1.249 39.647 38.460 -0.103 0.000 1.292 18 Y HN -0.228 nan 8.280 nan 0.000 0.459 19 R N 2.765 123.256 120.500 -0.015 0.000 2.265 19 R HA 0.681 5.021 4.340 0.000 0.000 0.328 19 R C 0.166 176.459 176.300 -0.012 0.000 0.969 19 R CA 0.230 56.270 56.100 -0.101 0.000 0.832 19 R CB 1.433 31.720 30.300 -0.023 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.406 127.167 122.820 -0.098 0.000 1.873 20 A HA 0.050 4.370 4.320 0.000 0.000 0.215 20 A C 0.988 178.592 177.584 0.032 0.000 1.186 20 A CA 1.267 53.327 52.037 0.037 0.000 0.616 20 A CB -0.339 18.668 19.000 0.013 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.198 123.016 122.820 -0.002 0.000 2.386 21 A HA 0.531 4.851 4.320 0.000 0.000 0.248 21 A C 0.296 177.893 177.584 0.021 0.000 1.082 21 A CA -0.369 51.671 52.037 0.004 0.000 0.789 21 A CB 0.208 19.199 19.000 -0.015 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.738 121.255 120.500 0.027 0.000 2.589 22 R HA 0.581 4.921 4.340 0.000 0.000 0.293 22 R C -1.153 175.170 176.300 0.038 0.000 0.963 22 R CA -0.445 55.679 56.100 0.040 0.000 0.905 22 R CB 1.344 31.674 30.300 0.049 0.000 1.144 22 R HN 0.676 nan 8.270 nan 0.000 0.459 23 I N 3.436 124.033 120.570 0.046 0.000 2.377 23 I HA 0.431 4.601 4.170 0.000 0.000 0.293 23 I C 0.150 176.305 176.117 0.063 0.000 0.987 23 I CA -0.586 60.742 61.300 0.047 0.000 1.185 23 I CB 1.496 39.522 38.000 0.043 0.000 1.341 23 I HN 0.296 nan 8.210 nan 0.000 0.455 24 I N 5.050 125.663 120.570 0.072 0.000 2.404 24 I HA 0.439 4.609 4.170 0.000 0.000 0.293 24 I C -0.826 175.347 176.117 0.094 0.000 0.992 24 I CA -0.473 60.888 61.300 0.102 0.000 1.149 24 I CB 1.696 39.780 38.000 0.139 0.000 1.315 24 I HN 0.514 nan 8.210 nan 0.000 0.446 25 C N 3.429 122.788 119.300 0.098 0.000 2.408 25 C HA 0.494 4.954 4.460 0.000 0.000 0.321 25 C C 0.455 175.507 174.990 0.104 0.000 1.245 25 C CA -0.578 58.492 59.018 0.087 0.000 1.523 25 C CB 1.490 29.271 27.740 0.069 0.000 2.178 25 C HN 0.698 nan 8.230 nan 0.000 0.488 26 T N 4.583 119.199 114.554 0.104 0.000 2.817 26 T HA 0.408 4.758 4.350 0.000 0.000 0.293 26 T C 0.037 174.803 174.700 0.110 0.000 0.964 26 T CA -0.162 62.011 62.100 0.122 0.000 1.085 26 T CB 0.287 69.228 68.868 0.121 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.418 124.070 120.570 0.137 0.000 2.312 27 I HA 0.549 4.719 4.170 0.000 0.000 0.290 27 I C 0.839 177.064 176.117 0.180 0.000 1.008 27 I CA -0.234 61.145 61.300 0.132 0.000 1.226 27 I CB 0.497 38.569 38.000 0.119 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.970 115.854 108.800 0.140 0.000 3.222 28 G HA2 0.548 4.509 3.960 0.000 0.000 0.263 28 G HA3 0.548 4.509 3.960 0.000 0.000 0.263 28 G C -2.408 172.580 174.900 0.147 0.000 1.312 28 G CA -0.624 44.568 45.100 0.153 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.015 nan 4.420 nan 0.000 0.216 29 P C 2.055 179.384 177.300 0.048 0.000 1.150 29 P CA 1.549 64.705 63.100 0.092 0.000 0.837 29 P CB 0.153 31.873 31.700 0.033 0.000 0.786 30 S N -1.154 114.561 115.700 0.026 0.000 2.419 30 S HA -0.082 4.388 4.470 0.000 0.000 0.233 30 S C 1.451 176.062 174.600 0.017 0.000 1.016 30 S CA 1.867 60.073 58.200 0.009 0.000 0.974 30 S CB -0.923 62.273 63.200 -0.007 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.627 112.947 114.554 0.033 0.000 3.091 31 T HA 0.300 4.650 4.350 0.000 0.000 0.277 31 T C 1.106 175.821 174.700 0.024 0.000 0.996 31 T CA -0.359 61.759 62.100 0.030 0.000 0.897 31 T CB 0.231 69.122 68.868 0.038 0.000 1.109 31 T HN 0.178 nan 8.240 nan 0.000 0.534 32 Q N 2.240 122.051 119.800 0.018 0.000 2.167 32 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 32 Q C 1.176 177.156 176.000 -0.033 0.000 0.970 32 Q CA 0.797 56.586 55.803 -0.023 0.000 0.855 32 Q CB 0.022 28.717 28.738 -0.073 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.078 114.612 115.700 -0.017 0.000 2.572 33 S HA 0.037 4.507 4.470 0.000 0.000 0.279 33 S C 1.239 175.833 174.600 -0.010 0.000 1.341 33 S CA -0.510 57.681 58.200 -0.016 0.000 1.043 33 S CB 1.485 64.680 63.200 -0.008 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.257 122.164 119.914 -0.011 0.000 2.407 34 V HA -0.117 4.003 4.120 0.000 0.000 0.248 34 V C 2.786 178.880 176.094 -0.000 0.000 1.055 34 V CA 2.375 64.671 62.300 -0.007 0.000 1.049 34 V CB -1.159 30.659 31.823 -0.008 0.000 0.662 34 V HN 0.957 nan 8.190 nan 0.000 0.455 35 E N 0.321 120.521 120.200 0.000 0.000 2.077 35 E HA -0.150 4.200 4.350 0.000 0.000 0.193 35 E C 2.219 178.823 176.600 0.008 0.000 0.989 35 E CA 1.509 57.911 56.400 0.004 0.000 0.800 35 E CB -0.530 29.172 29.700 0.003 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.184 123.008 122.820 0.007 0.000 1.902 36 A HA -0.140 4.180 4.320 0.000 0.000 0.217 36 A C 2.263 179.857 177.584 0.016 0.000 1.181 36 A CA 1.248 53.292 52.037 0.012 0.000 0.623 36 A CB -0.683 18.323 19.000 0.010 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.181 120.050 121.223 0.014 0.000 2.083 37 L HA -0.185 4.155 4.340 0.000 0.000 0.209 37 L C 2.593 179.475 176.870 0.019 0.000 1.083 37 L CA 1.711 56.562 54.840 0.017 0.000 0.752 37 L CB -0.355 41.711 42.059 0.012 0.000 0.899 37 L HN 0.323 nan 8.230 nan 0.000 0.433 38 K N -0.023 120.386 120.400 0.015 0.000 2.097 38 K HA -0.115 4.205 4.320 0.000 0.000 0.206 38 K C 2.055 178.667 176.600 0.020 0.000 1.049 38 K CA 1.278 57.575 56.287 0.016 0.000 0.933 38 K CB -0.425 32.083 32.500 0.012 0.000 0.717 38 K HN 0.349 nan 8.250 nan 0.000 0.442 39 G N 0.502 109.315 108.800 0.021 0.000 2.418 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 39 G C 1.299 176.217 174.900 0.030 0.000 1.158 39 G CA 0.512 45.627 45.100 0.025 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.467 121.709 121.223 0.031 0.000 2.046 40 L HA 0.109 4.449 4.340 0.000 0.000 0.208 40 L C 2.789 179.680 176.870 0.036 0.000 1.077 40 L CA 1.082 55.944 54.840 0.036 0.000 0.747 40 L CB -0.518 41.563 42.059 0.037 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.252 119.338 120.570 0.033 0.000 2.226 41 I HA -0.332 3.838 4.170 0.000 0.000 0.245 41 I C 2.451 178.590 176.117 0.036 0.000 1.100 41 I CA 1.141 62.462 61.300 0.035 0.000 1.374 41 I CB -0.202 37.816 38.000 0.031 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.236 119.583 119.800 0.031 0.000 2.167 42 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 42 Q C 2.304 178.321 176.000 0.028 0.000 0.970 42 Q CA 1.502 57.323 55.803 0.029 0.000 0.855 42 Q CB -0.087 28.666 28.738 0.024 0.000 0.911 42 Q HN 0.407 nan 8.270 nan 0.000 0.438 43 S N -1.059 114.659 115.700 0.031 0.000 2.453 43 S HA 0.031 4.501 4.470 0.000 0.000 0.231 43 S C 1.168 175.788 174.600 0.033 0.000 1.005 43 S CA 0.910 59.129 58.200 0.031 0.000 0.949 43 S CB 0.395 63.618 63.200 0.037 0.000 0.774 43 S HN 0.657 nan 8.310 nan 0.000 0.510 44 G N 1.071 109.894 108.800 0.037 0.000 2.200 44 G HA2 -0.156 3.804 3.960 0.000 0.000 0.145 44 G HA3 -0.156 3.804 3.960 0.000 0.000 0.145 44 G C -0.046 174.882 174.900 0.046 0.000 1.021 44 G CA -0.201 44.924 45.100 0.041 0.000 0.720 44 G HN 0.408 nan 8.290 nan 0.000 0.494 45 M N 1.350 120.978 119.600 0.047 0.000 2.188 45 M HA 0.599 5.079 4.480 0.000 0.000 0.354 45 M C 0.941 177.272 176.300 0.052 0.000 1.342 45 M CA 0.427 55.757 55.300 0.050 0.000 1.117 45 M CB 0.998 33.627 32.600 0.049 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.313 119.047 115.700 0.057 0.000 2.506 46 S HA 0.232 4.702 4.470 0.000 0.000 0.219 46 S C -0.047 174.587 174.600 0.056 0.000 1.031 46 S CA -0.316 57.918 58.200 0.056 0.000 0.911 46 S CB 0.497 63.733 63.200 0.061 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.625 121.579 119.914 0.066 0.000 2.638 47 V HA 0.779 4.899 4.120 0.000 0.000 0.306 47 V C -0.667 175.470 176.094 0.071 0.000 1.052 47 V CA -1.129 61.213 62.300 0.070 0.000 0.885 47 V CB 1.459 33.350 31.823 0.113 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.586 127.434 122.820 0.047 0.000 2.276 48 A HA 0.801 5.121 4.320 0.000 0.000 0.316 48 A C -0.138 177.471 177.584 0.043 0.000 1.229 48 A CA -0.618 51.452 52.037 0.054 0.000 0.851 48 A CB 0.707 19.734 19.000 0.045 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.292 123.843 120.500 0.085 0.000 2.338 49 R HA 0.634 4.974 4.340 0.000 0.000 0.317 49 R C -1.058 175.315 176.300 0.123 0.000 0.968 49 R CA -0.383 55.767 56.100 0.085 0.000 0.849 49 R CB 0.750 31.175 30.300 0.208 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.547 123.209 119.600 0.103 0.000 2.205 50 M HA 0.254 4.734 4.480 0.000 0.000 0.344 50 M C -0.411 175.986 176.300 0.163 0.000 1.085 50 M CA -0.856 54.541 55.300 0.161 0.000 1.001 50 M CB 1.672 34.356 32.600 0.140 0.000 1.626 50 M HN 0.409 nan 8.290 nan 0.000 0.442 51 N N 2.147 120.990 118.700 0.238 0.000 2.426 51 N HA 0.260 5.000 4.740 0.000 0.000 0.257 51 N C -0.575 175.085 175.510 0.250 0.000 1.002 51 N CA -0.248 52.964 53.050 0.270 0.000 0.942 51 N CB 0.570 39.254 38.487 0.329 0.000 1.112 51 N HN 0.508 nan 8.380 nan 0.000 0.499 52 F N 1.209 121.135 119.950 -0.040 0.000 2.811 52 F HA 0.129 4.656 4.527 0.000 0.000 0.301 52 F C 2.067 177.878 175.800 0.018 0.000 1.151 52 F CA 0.160 58.154 58.000 -0.010 0.000 1.412 52 F CB 0.078 39.040 39.000 -0.064 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.660 114.065 115.700 0.041 0.000 2.481 53 S HA -0.053 4.417 4.470 0.000 0.000 0.231 53 S C 0.145 174.477 174.600 -0.447 0.000 0.996 53 S CA 0.682 58.735 58.200 -0.246 0.000 0.942 53 S CB -0.403 62.548 63.200 -0.416 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.139 117.974 119.070 0.072 0.000 2.747 54 H HA 0.608 5.164 4.556 0.000 0.000 0.371 54 H C 0.668 175.946 175.328 -0.083 0.000 1.161 54 H CA -0.084 55.949 56.048 -0.024 0.000 1.167 54 H CB 1.369 31.109 29.762 -0.036 0.000 1.732 54 H HN 0.217 nan 8.280 nan 0.000 0.544 55 G N 0.626 109.322 108.800 -0.174 0.000 2.642 55 G HA2 0.054 4.014 3.960 0.000 0.000 0.231 55 G HA3 0.054 4.014 3.960 0.000 0.000 0.231 55 G C -0.489 174.260 174.900 -0.252 0.000 1.338 55 G CA -0.216 44.621 45.100 -0.439 0.000 0.883 55 G HN 1.277 nan 8.290 nan 0.000 0.570 56 S N -3.294 112.249 115.700 -0.261 0.000 2.672 56 S HA 0.649 5.119 4.470 0.000 0.000 0.271 56 S C 0.530 175.086 174.600 -0.072 0.000 1.171 56 S CA 0.323 58.446 58.200 -0.128 0.000 0.817 56 S CB 1.251 64.388 63.200 -0.104 0.000 1.150 56 S HN 0.929 nan 8.310 nan 0.000 0.478 57 H N 0.141 119.055 119.070 -0.261 0.000 2.387 57 H HA -0.031 4.526 4.556 0.000 0.000 0.299 57 H C 1.992 177.221 175.328 -0.165 0.000 1.090 57 H CA 1.448 57.225 56.048 -0.452 0.000 1.332 57 H CB 0.100 29.504 29.762 -0.596 0.000 1.386 57 H HN 0.665 nan 8.280 nan 0.000 0.516 58 E N 0.877 121.112 120.200 0.059 0.000 2.058 58 E HA -0.218 4.132 4.350 0.000 0.000 0.194 58 E C 1.999 178.625 176.600 0.043 0.000 0.997 58 E CA 1.173 57.614 56.400 0.068 0.000 0.801 58 E CB -0.226 29.500 29.700 0.043 0.000 0.746 58 E HN 0.491 nan 8.360 nan 0.000 0.450 59 Y N 0.935 121.148 120.300 -0.146 0.000 2.145 59 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 59 Y C 2.410 178.190 175.900 -0.200 0.000 1.145 59 Y CA 2.058 60.027 58.100 -0.219 0.000 1.148 59 Y CB -0.301 37.934 38.460 -0.375 0.000 0.981 59 Y HN 0.199 nan 8.280 nan 0.000 0.507 60 H N -0.701 118.386 119.070 0.029 0.000 2.423 60 H HA -0.138 4.418 4.556 0.000 0.000 0.297 60 H C 2.062 177.445 175.328 0.091 0.000 1.075 60 H CA 1.584 57.638 56.048 0.011 0.000 1.342 60 H CB -0.280 29.419 29.762 -0.106 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.717 120.666 119.800 0.247 0.000 2.084 61 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 61 Q C 2.074 178.115 176.000 0.068 0.000 0.978 61 Q CA 1.967 57.911 55.803 0.235 0.000 0.844 61 Q CB -0.225 28.674 28.738 0.268 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.419 114.113 114.554 -0.038 0.000 2.746 62 T HA -0.137 4.213 4.350 0.000 0.000 0.267 62 T C 1.716 176.353 174.700 -0.105 0.000 1.039 62 T CA 1.701 63.738 62.100 -0.105 0.000 1.142 62 T CB -0.578 68.158 68.868 -0.220 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.939 116.418 114.554 -0.124 0.000 2.746 63 T HA 0.039 4.389 4.350 0.000 0.000 0.267 63 T C 1.968 176.673 174.700 0.008 0.000 1.039 63 T CA 0.855 62.921 62.100 -0.057 0.000 1.142 63 T CB -0.391 68.483 68.868 0.011 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.511 122.108 120.570 0.045 0.000 2.179 64 I HA -0.199 3.971 4.170 0.000 0.000 0.242 64 I C 2.339 178.459 176.117 0.005 0.000 1.088 64 I CA 0.985 62.306 61.300 0.035 0.000 1.357 64 I CB -0.323 37.707 38.000 0.049 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.037 119.737 118.700 0.000 0.000 2.142 65 N HA -0.151 4.589 4.740 0.000 0.000 0.186 65 N C 1.552 177.053 175.510 -0.015 0.000 1.023 65 N CA 1.254 54.298 53.050 -0.011 0.000 0.852 65 N CB -0.689 37.792 38.487 -0.010 0.000 0.998 65 N HN 0.315 nan 8.380 nan 0.000 0.424 66 N N 0.415 119.102 118.700 -0.021 0.000 2.166 66 N HA -0.065 4.675 4.740 0.000 0.000 0.186 66 N C 1.785 177.288 175.510 -0.011 0.000 1.019 66 N CA 0.431 53.468 53.050 -0.021 0.000 0.856 66 N CB -0.496 37.971 38.487 -0.034 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.988 120.898 119.914 -0.006 0.000 2.307 67 V HA -0.171 3.949 4.120 0.000 0.000 0.245 67 V C 2.272 178.362 176.094 -0.006 0.000 1.045 67 V CA 1.500 63.800 62.300 -0.000 0.000 1.024 67 V CB -0.351 31.476 31.823 0.007 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.442 120.051 120.500 -0.012 0.000 2.081 68 R HA -0.197 4.143 4.340 0.000 0.000 0.235 68 R C 2.464 178.754 176.300 -0.016 0.000 1.131 68 R CA 1.739 57.828 56.100 -0.019 0.000 0.960 68 R CB -0.348 29.937 30.300 -0.026 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.074 119.866 119.800 -0.013 0.000 2.084 69 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 69 Q C 2.000 177.996 176.000 -0.007 0.000 0.978 69 Q CA 1.642 57.438 55.803 -0.011 0.000 0.844 69 Q CB -0.046 28.685 28.738 -0.011 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 A N 0.690 123.508 122.820 -0.004 0.000 1.902 70 A HA -0.095 4.225 4.320 0.000 0.000 0.217 70 A C 2.255 179.841 177.584 0.004 0.000 1.181 70 A CA 1.621 53.659 52.037 0.001 0.000 0.623 70 A CB -0.876 18.127 19.000 0.004 0.000 0.818 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 A N -0.133 122.688 122.820 0.002 0.000 1.902 71 A HA 0.175 4.495 4.320 0.000 0.000 0.217 71 A C 2.496 180.080 177.584 0.001 0.000 1.181 71 A CA 2.034 54.073 52.037 0.003 0.000 0.623 71 A CB -0.984 18.014 19.000 -0.003 0.000 0.818 71 A HN 1.037 nan 8.150 nan 0.000 0.443 72 A N -0.333 122.483 122.820 -0.006 0.000 1.902 72 A HA -0.173 4.147 4.320 0.000 0.000 0.217 72 A C 1.904 179.488 177.584 -0.000 0.000 1.181 72 A CA 1.699 53.732 52.037 -0.007 0.000 0.623 72 A CB -0.520 18.472 19.000 -0.013 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.744 119.457 120.200 0.001 0.000 2.204 73 E HA -0.044 4.306 4.350 0.000 0.000 0.195 73 E C 1.246 177.851 176.600 0.009 0.000 0.990 73 E CA 0.715 57.118 56.400 0.004 0.000 0.821 73 E CB -0.088 29.613 29.700 0.003 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.832 120.398 121.223 0.012 0.000 2.693 74 L HA 0.237 4.577 4.340 0.000 0.000 0.235 74 L C 0.869 177.754 176.870 0.025 0.000 1.127 74 L CA -0.007 54.844 54.840 0.018 0.000 0.914 74 L CB 0.573 42.644 42.059 0.020 0.000 1.193 74 L HN 0.168 nan 8.230 nan 0.000 0.502 75 G N 1.691 110.504 108.800 0.022 0.000 2.338 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 75 G C -0.046 174.877 174.900 0.039 0.000 1.040 75 G CA 0.508 45.625 45.100 0.029 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.842 116.089 119.914 0.029 0.000 3.130 76 V HA 0.788 4.908 4.120 0.000 0.000 0.310 76 V C -0.336 175.766 176.094 0.014 0.000 1.158 76 V CA -1.959 60.362 62.300 0.035 0.000 1.029 76 V CB 2.249 34.097 31.823 0.043 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.141 120.849 118.700 0.014 0.000 2.424 77 N HA 0.596 5.336 4.740 0.000 0.000 0.271 77 N C -1.381 174.132 175.510 0.004 0.000 0.985 77 N CA -0.327 52.719 53.050 -0.007 0.000 0.921 77 N CB 1.996 40.471 38.487 -0.021 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.578 122.147 120.570 -0.002 0.000 2.406 78 I HA 0.319 4.489 4.170 0.000 0.000 0.290 78 I C 0.572 176.688 176.117 -0.003 0.000 0.999 78 I CA -1.069 60.236 61.300 0.008 0.000 1.124 78 I CB 1.089 39.097 38.000 0.012 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.585 130.407 122.820 0.004 0.000 2.445 79 A HA 0.552 4.872 4.320 0.000 0.000 0.242 79 A C -0.087 177.484 177.584 -0.021 0.000 1.075 79 A CA 0.006 52.037 52.037 -0.009 0.000 0.777 79 A CB 0.206 19.209 19.000 0.005 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.427 121.968 120.570 -0.049 0.000 2.378 80 I HA 0.515 4.685 4.170 0.000 0.000 0.291 80 I C 0.399 176.433 176.117 -0.138 0.000 0.992 80 I CA -0.131 61.130 61.300 -0.065 0.000 1.154 80 I CB 1.845 39.816 38.000 -0.048 0.000 1.315 80 I HN 0.704 nan 8.210 nan 0.000 0.448 81 A N 7.359 130.054 122.820 -0.209 0.000 2.342 81 A HA 0.709 5.029 4.320 0.000 0.000 0.323 81 A C -1.081 176.277 177.584 -0.377 0.000 1.125 81 A CA -0.524 51.240 52.037 -0.455 0.000 0.785 81 A CB 1.319 19.771 19.000 -0.913 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.473 123.467 121.223 -0.382 0.000 2.280 82 L HA 0.406 4.746 4.340 0.000 0.000 0.287 82 L C -0.929 175.780 176.870 -0.269 0.000 1.023 82 L CA -0.523 54.131 54.840 -0.310 0.000 0.819 82 L CB 0.964 42.790 42.059 -0.389 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.287 124.624 120.400 -0.104 0.000 2.456 83 D HA 0.125 4.765 4.640 0.000 0.000 0.219 83 D C 0.009 176.362 176.300 0.088 0.000 1.126 83 D CA -0.153 53.895 54.000 0.079 0.000 0.890 83 D CB 1.090 42.018 40.800 0.214 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.595 115.168 114.554 0.031 0.000 2.900 84 T HA 0.044 4.395 4.350 0.000 0.000 0.307 84 T C 1.322 176.080 174.700 0.097 0.000 1.065 84 T CA -0.376 61.747 62.100 0.039 0.000 1.105 84 T CB 1.951 70.821 68.868 0.005 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.936 122.402 120.400 0.110 0.000 2.025 85 K HA 0.158 4.478 4.320 0.000 0.000 0.207 85 K C 1.181 177.794 176.600 0.021 0.000 1.049 85 K CA 1.096 57.413 56.287 0.048 0.000 0.933 85 K CB -1.006 31.519 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.862 109.686 108.800 0.040 0.000 2.829 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.628 86 G C -2.706 172.201 174.900 0.012 0.000 1.412 86 G CA -0.465 44.661 45.100 0.043 0.000 0.864 86 G HN 0.219 nan 8.290 nan 0.000 0.544 87 P HA 0.316 nan 4.420 nan 0.000 0.271 87 P C -0.287 176.947 177.300 -0.111 0.000 1.216 87 P CA 0.519 63.619 63.100 0.001 0.000 0.771 87 P CB 0.856 32.601 31.700 0.075 0.000 0.864 88 E N 1.927 122.067 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 0.000 0.000 0.268 88 E C -0.443 176.092 176.600 -0.109 0.000 0.885 88 E CA -0.881 55.434 56.400 -0.141 0.000 0.767 88 E CB 1.932 31.578 29.700 -0.090 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.614 123.106 120.570 -0.129 0.000 2.336 89 I HA 0.385 4.555 4.170 0.000 0.000 0.292 89 I C 0.075 176.182 176.117 -0.017 0.000 0.991 89 I CA -0.464 60.794 61.300 -0.070 0.000 1.227 89 I CB 0.791 38.736 38.000 -0.091 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.139 123.647 120.500 0.013 0.000 2.795 90 R HA 0.469 4.809 4.340 0.000 0.000 0.275 90 R C -0.314 176.023 176.300 0.061 0.000 0.981 90 R CA -0.752 55.376 56.100 0.046 0.000 0.917 90 R CB 2.544 32.873 30.300 0.048 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.123 113.504 114.554 0.121 0.000 2.766 91 T HA 0.291 4.641 4.350 0.000 0.000 0.295 91 T C 0.920 175.692 174.700 0.119 0.000 1.024 91 T CA -0.324 61.877 62.100 0.169 0.000 1.018 91 T CB 1.032 70.060 68.868 0.266 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.014 108.879 108.800 0.155 0.000 2.504 92 G HA2 0.440 4.401 3.960 0.000 0.000 0.257 92 G HA3 0.440 4.401 3.960 0.000 0.000 0.257 92 G C -0.381 174.365 174.900 -0.256 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.875 nan 8.290 nan 0.000 0.550 93 Q N -0.808 118.845 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 93 Q C -1.344 174.348 176.000 -0.513 0.000 0.932 93 Q CA 0.016 55.648 55.803 -0.285 0.000 0.891 93 Q CB 1.595 30.274 28.738 -0.098 0.000 1.222 93 Q HN 0.340 nan 8.270 nan 0.000 0.453 94 F N -0.304 119.666 119.950 0.033 0.000 2.458 94 F HA 0.301 4.828 4.527 0.000 0.000 0.330 94 F C 0.213 176.027 175.800 0.024 0.000 1.082 94 F CA -1.195 56.820 58.000 0.026 0.000 0.995 94 F CB 0.960 39.936 39.000 -0.039 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.052 122.097 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 0.000 0.000 0.303 95 V C 0.969 177.127 176.094 0.107 0.000 1.046 95 V CA 1.051 63.427 62.300 0.126 0.000 1.126 95 V CB 0.368 32.256 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.583 112.424 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 0.000 0.000 0.257 96 G C 1.193 176.123 174.900 0.050 0.000 0.983 96 G CA 0.691 45.820 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.116 107.730 108.800 0.077 0.000 2.284 97 G HA2 -0.120 3.840 3.960 0.000 0.000 0.261 97 G HA3 -0.120 3.840 3.960 0.000 0.000 0.261 97 G C 0.152 175.119 174.900 0.112 0.000 0.997 97 G CA 1.352 46.501 45.100 0.082 0.000 0.621 97 G HN 1.739 nan 8.290 nan 0.000 0.534 98 D N -0.721 119.730 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 0.000 0.000 0.257 98 D C -0.564 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.529 54.000 -0.029 0.000 0.914 98 D CB 1.507 42.270 40.800 -0.062 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.002 123.569 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 0.000 0.000 0.289 99 A C -1.557 175.771 177.584 -0.426 0.000 1.044 99 A CA -0.624 51.117 52.037 -0.492 0.000 0.761 99 A CB 1.322 19.780 19.000 -0.902 0.000 1.289 99 A HN 0.329 nan 8.150 nan 0.000 0.401 100 V N 4.623 124.388 119.914 -0.248 0.000 2.322 100 V HA 0.234 4.354 4.120 0.000 0.000 0.258 100 V C -0.042 175.968 176.094 -0.140 0.000 1.074 100 V CA -0.136 62.056 62.300 -0.181 0.000 0.909 100 V CB 0.480 32.236 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.728 124.237 119.600 -0.152 0.000 2.108 101 M HA 0.394 4.874 4.480 0.000 0.000 0.347 101 M C 0.276 176.558 176.300 -0.031 0.000 1.326 101 M CA 0.221 55.472 55.300 -0.081 0.000 1.126 101 M CB 0.378 32.933 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.228 122.420 120.200 -0.014 0.000 2.248 102 E HA 0.391 4.741 4.350 0.000 0.000 0.272 102 E C -0.187 176.418 176.600 0.008 0.000 1.008 102 E CA -0.895 55.504 56.400 -0.003 0.000 0.856 102 E CB 2.019 31.716 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.532 121.037 120.500 0.009 0.000 2.537 103 R HA 0.123 4.463 4.340 0.000 0.000 0.280 103 R C 0.763 177.070 176.300 0.010 0.000 1.058 103 R CA 1.331 57.438 56.100 0.012 0.000 1.057 103 R CB 0.047 30.352 30.300 0.008 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.175 110.982 108.800 0.012 0.000 2.268 104 G HA2 -0.333 3.627 3.960 0.000 0.000 0.240 104 G HA3 -0.333 3.627 3.960 0.000 0.000 0.240 104 G C 0.180 175.083 174.900 0.005 0.000 1.010 104 G CA 0.120 45.225 45.100 0.009 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.388 123.212 122.820 0.006 0.000 2.466 105 A HA 0.583 4.903 4.320 0.000 0.000 0.238 105 A C 0.697 178.273 177.584 -0.014 0.000 1.074 105 A CA 1.500 53.539 52.037 0.004 0.000 0.774 105 A CB 0.223 19.230 19.000 0.013 0.000 1.015 105 A HN 0.848 nan 8.150 nan 0.000 0.498 106 T N 1.201 115.739 114.554 -0.027 0.000 2.799 106 T HA 0.506 4.856 4.350 0.000 0.000 0.286 106 T C 0.070 174.702 174.700 -0.113 0.000 0.973 106 T CA 0.118 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.167 68.970 68.868 -0.108 0.000 0.932 106 T HN 1.183 nan 8.240 nan 0.000 0.469 107 C N 2.545 121.715 119.300 -0.217 0.000 3.154 107 C HA 0.859 5.319 4.460 0.000 0.000 0.312 107 C C -1.746 172.971 174.990 -0.454 0.000 1.349 107 C CA -1.227 57.704 59.018 -0.145 0.000 1.518 107 C CB 0.321 28.123 27.740 0.103 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.874 121.147 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 108 Y C 0.298 176.007 175.900 -0.319 0.000 0.965 108 Y CA -0.689 57.323 58.100 -0.147 0.000 1.091 108 Y CB 2.065 40.444 38.460 -0.135 0.000 1.182 108 Y HN 0.827 nan 8.280 nan 0.000 0.450 109 V N 0.499 120.250 119.914 -0.271 0.000 2.417 109 V HA 0.837 4.957 4.120 0.000 0.000 0.291 109 V C -0.485 175.452 176.094 -0.262 0.000 1.024 109 V CA -0.273 61.734 62.300 -0.487 0.000 0.861 109 V CB 1.431 32.940 31.823 -0.523 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.570 116.980 114.554 -0.241 0.000 2.907 110 T HA 0.570 4.920 4.350 0.000 0.000 0.292 110 T C 0.788 175.470 174.700 -0.030 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.870 70.637 68.868 -0.168 0.000 1.084 110 T HN 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.022 114.579 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 0.000 0.000 0.253 111 T C 0.367 175.244 174.700 0.295 0.000 1.047 111 T CA -0.370 61.770 62.100 0.066 0.000 0.944 111 T CB -0.151 68.697 68.868 -0.033 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.711 124.266 120.400 0.259 0.000 2.412 112 D HA 0.094 4.734 4.640 0.000 0.000 0.257 112 D C -1.026 175.450 176.300 0.294 0.000 1.217 112 D CA -2.167 51.989 54.000 0.261 0.000 0.897 112 D CB 1.520 42.468 40.800 0.248 0.000 1.132 112 D HN 0.105 nan 8.370 nan 0.000 0.493 113 P HA -0.082 nan 4.420 nan 0.000 0.223 113 P C 1.088 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.579 63.593 63.100 -0.143 0.000 0.787 113 P CB 0.079 31.758 31.700 -0.035 0.000 0.788 114 A N -0.347 122.435 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.133 4.320 0.000 0.000 0.223 114 A C 1.639 179.007 177.584 -0.360 0.000 1.169 114 A CA 1.467 53.396 52.037 -0.181 0.000 0.655 114 A CB -1.820 17.087 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.147 118.709 119.950 -0.156 0.000 2.693 115 F HA 0.343 4.870 4.527 0.000 0.000 0.303 115 F C 2.195 177.883 175.800 -0.186 0.000 1.097 115 F CA 0.234 58.174 58.000 -0.099 0.000 1.330 115 F CB 0.071 39.093 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.264 122.876 122.820 -0.346 0.000 2.015 116 A HA -0.174 4.146 4.320 0.000 0.000 0.219 116 A C 1.475 178.967 177.584 -0.153 0.000 1.163 116 A CA 1.932 53.721 52.037 -0.413 0.000 0.646 116 A CB -0.498 18.135 19.000 -0.613 0.000 0.806 116 A HN 0.391 nan 8.150 nan 0.000 0.448 117 D N -1.460 118.859 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 0.000 0.000 0.231 117 D C 0.379 176.647 176.300 -0.054 0.000 1.229 117 D CA 0.044 53.992 54.000 -0.088 0.000 0.828 117 D CB -0.247 40.500 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.385 120.003 120.400 -0.019 0.000 3.147 118 K HA 0.382 4.702 4.320 0.000 0.000 0.190 118 K C 0.435 177.160 176.600 0.209 0.000 1.094 118 K CA -0.741 55.573 56.287 0.045 0.000 1.024 118 K CB 0.403 32.872 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.114 110.037 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.362 3.960 0.000 0.000 0.250 119 G HA3 0.402 4.362 3.960 0.000 0.000 0.250 119 G C -0.148 175.024 174.900 0.453 0.000 1.212 119 G CA 0.352 45.677 45.100 0.375 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.226 111.652 114.554 0.540 0.000 2.762 120 T HA 0.390 4.740 4.350 0.000 0.000 0.301 120 T C 1.083 175.986 174.700 0.337 0.000 1.299 120 T CA -0.160 62.166 62.100 0.375 0.000 1.005 120 T CB 1.580 70.597 68.868 0.249 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.226 120.708 120.400 0.137 0.000 2.211 121 K HA -0.153 4.167 4.320 0.000 0.000 0.204 121 K C 0.925 177.660 176.600 0.224 0.000 1.047 121 K CA 1.946 58.285 56.287 0.088 0.000 0.935 121 K CB -0.383 32.114 32.500 -0.004 0.000 0.728 121 K HN 0.488 nan 8.250 nan 0.000 0.452 122 D N 0.928 121.471 120.400 0.239 0.000 2.123 122 D HA -0.057 4.583 4.640 0.000 0.000 0.200 122 D C 0.280 176.773 176.300 0.323 0.000 0.976 122 D CA 1.182 55.333 54.000 0.253 0.000 0.831 122 D CB 0.205 41.127 40.800 0.203 0.000 0.974 122 D HN 0.282 nan 8.370 nan 0.000 0.469 123 K N -0.305 120.301 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 0.000 0.000 0.252 123 K C -1.750 175.071 176.600 0.368 0.000 0.956 123 K CA -0.571 55.862 56.287 0.243 0.000 0.822 123 K CB 1.177 33.688 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.927 120.979 119.950 0.170 0.000 2.715 124 F HA 0.542 5.069 4.527 0.000 0.000 0.318 124 F C -1.775 174.137 175.800 0.187 0.000 1.141 124 F CA -1.317 56.810 58.000 0.212 0.000 0.950 124 F CB 0.606 39.803 39.000 0.330 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.146 122.563 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 125 Y C -1.043 174.936 175.900 0.132 0.000 1.092 125 Y CA -1.364 56.789 58.100 0.088 0.000 1.150 125 Y CB 1.050 39.585 38.460 0.125 0.000 1.200 125 Y HN 0.610 nan 8.280 nan 0.000 0.472 126 I N 5.731 126.050 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.353 4.170 0.000 0.000 0.292 126 I C -0.222 175.409 176.117 -0.810 0.000 1.001 126 I CA -0.708 60.364 61.300 -0.380 0.000 1.119 126 I CB 1.773 39.689 38.000 -0.140 0.000 1.289 126 I HN 0.703 nan 8.210 nan 0.000 0.438 127 D N 4.830 124.886 120.400 -0.572 0.000 2.319 127 D HA -0.140 4.500 4.640 0.000 0.000 0.230 127 D C -0.073 176.188 176.300 -0.065 0.000 1.094 127 D CA 0.090 53.810 54.000 -0.468 0.000 0.856 127 D CB -0.079 40.703 40.800 -0.030 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.067 122.258 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 128 Y C 1.021 176.887 175.900 -0.056 0.000 0.982 128 Y CA -1.117 56.942 58.100 -0.070 0.000 1.234 128 Y CB 0.973 39.409 38.460 -0.041 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.056 122.808 119.800 -0.079 0.000 2.291 129 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 129 Q C 0.584 176.396 176.000 -0.314 0.000 0.976 129 Q CA 1.003 56.721 55.803 -0.142 0.000 0.875 129 Q CB 0.086 28.811 28.738 -0.022 0.000 0.927 129 Q HN 0.680 nan 8.270 nan 0.000 0.450 130 N N 0.547 118.847 118.700 -0.666 0.000 2.370 130 N HA -0.022 4.718 4.740 0.000 0.000 0.198 130 N C 1.403 176.463 175.510 -0.749 0.000 1.156 130 N CA -0.051 52.594 53.050 -0.675 0.000 0.839 130 N CB 0.071 38.205 38.487 -0.587 0.000 0.989 130 N HN 0.126 nan 8.380 nan 0.000 0.468 131 L N 0.697 121.502 121.223 -0.696 0.000 1.997 131 L HA -0.209 4.131 4.340 0.000 0.000 0.216 131 L C 1.960 178.755 176.870 -0.126 0.000 1.074 131 L CA 1.773 56.431 54.840 -0.304 0.000 0.763 131 L CB -0.870 41.112 42.059 -0.128 0.000 0.890 131 L HN 0.045 nan 8.230 nan 0.000 0.434 132 S N -0.754 114.891 115.700 -0.091 0.000 2.382 132 S HA -0.177 4.293 4.470 0.000 0.000 0.228 132 S C 1.809 176.428 174.600 0.033 0.000 1.027 132 S CA 1.440 59.666 58.200 0.044 0.000 0.991 132 S CB -0.261 62.960 63.200 0.035 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.541 120.899 120.400 -0.070 0.000 2.211 133 K HA 0.051 4.371 4.320 0.000 0.000 0.203 133 K C 1.718 178.307 176.600 -0.019 0.000 1.050 133 K CA 0.823 57.072 56.287 -0.065 0.000 0.945 133 K CB -0.095 32.353 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.961 120.868 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.110 4.120 0.000 0.000 0.250 134 V C 0.786 176.905 176.094 0.042 0.000 1.090 134 V CA 0.511 62.833 62.300 0.037 0.000 1.101 134 V CB 0.602 32.491 31.823 0.109 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.663 120.605 119.914 0.046 0.000 2.713 135 V HA 0.475 4.595 4.120 0.000 0.000 0.307 135 V C 0.027 176.142 176.094 0.036 0.000 1.052 135 V CA -0.650 61.662 62.300 0.020 0.000 0.967 135 V CB 1.723 33.541 31.823 -0.010 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.638 123.126 120.500 -0.020 0.000 2.888 136 R HA 0.499 4.839 4.340 0.000 0.000 0.266 136 R C -2.824 173.406 176.300 -0.116 0.000 1.020 136 R CA -2.123 53.964 56.100 -0.022 0.000 0.963 136 R CB 1.365 31.664 30.300 -0.001 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.077 nan 4.420 nan 0.000 0.260 137 P C 0.536 177.743 177.300 -0.155 0.000 1.172 137 P CA 1.399 64.409 63.100 -0.151 0.000 0.760 137 P CB 0.444 32.083 31.700 -0.101 0.000 0.773 138 G N 2.568 111.238 108.800 -0.217 0.000 2.349 138 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 138 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 138 G C 0.472 175.088 174.900 -0.473 0.000 1.044 138 G CA -0.464 44.465 45.100 -0.285 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.605 119.107 118.700 -0.331 0.000 2.374 139 N HA 0.388 5.128 4.740 0.000 0.000 0.241 139 N C -0.459 174.804 175.510 -0.411 0.000 1.262 139 N CA 0.502 53.366 53.050 -0.309 0.000 0.880 139 N CB 0.051 38.449 38.487 -0.150 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.345 120.608 120.300 -0.062 0.000 2.420 140 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 140 Y C 0.378 176.226 175.900 -0.086 0.000 1.094 140 Y CA -0.540 57.539 58.100 -0.035 0.000 1.126 140 Y CB 1.172 39.632 38.460 0.000 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.884 124.568 120.570 0.189 0.000 2.439 141 I HA 0.218 4.388 4.170 0.000 0.000 0.283 141 I C -1.334 174.970 176.117 0.311 0.000 1.023 141 I CA -0.858 60.527 61.300 0.141 0.000 1.100 141 I CB 0.750 38.815 38.000 0.108 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.670 127.037 120.300 0.113 0.000 2.313 142 Y HA 0.561 5.111 4.550 0.000 0.000 0.332 142 Y C 0.255 176.214 175.900 0.099 0.000 1.071 142 Y CA -1.268 56.886 58.100 0.091 0.000 1.169 142 Y CB 1.025 39.521 38.460 0.060 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.552 123.275 120.570 0.255 0.000 2.582 143 I HA 0.201 4.371 4.170 0.000 0.000 0.292 143 I C -0.547 175.660 176.117 0.150 0.000 1.066 143 I CA -0.837 60.583 61.300 0.200 0.000 1.053 143 I CB 1.999 40.133 38.000 0.223 0.000 1.241 143 I HN 0.541 nan 8.210 nan 0.000 0.421 144 D N 4.788 125.268 120.400 0.133 0.000 2.767 144 D HA -0.180 4.460 4.640 0.000 0.000 0.239 144 D C -0.071 176.275 176.300 0.075 0.000 1.103 144 D CA 1.077 55.147 54.000 0.115 0.000 0.710 144 D CB -0.642 40.259 40.800 0.168 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.898 118.541 120.400 0.066 0.000 3.059 145 D HA -0.133 4.507 4.640 0.000 0.000 0.208 145 D C 1.107 177.410 176.300 0.004 0.000 1.079 145 D CA 1.846 55.868 54.000 0.037 0.000 0.986 145 D CB -1.480 39.331 40.800 0.019 0.000 1.090 145 D HN 1.235 nan 8.370 nan 0.000 0.428 146 G N 0.214 109.024 108.800 0.016 0.000 2.143 146 G HA2 -0.371 3.589 3.960 0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 0.000 0.000 0.249 146 G C 1.149 175.855 174.900 -0.325 0.000 0.981 146 G CA 0.499 45.490 45.100 -0.181 0.000 0.665 146 G HN 0.513 nan 8.290 nan 0.000 0.528 147 I N -0.754 119.709 120.570 -0.180 0.000 2.286 147 I HA 0.087 4.257 4.170 0.000 0.000 0.245 147 I C 1.382 177.361 176.117 -0.230 0.000 1.104 147 I CA 0.723 61.862 61.300 -0.267 0.000 1.397 147 I CB -0.014 37.764 38.000 -0.369 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.880 123.071 121.223 -0.053 0.000 2.264 148 L HA 0.436 4.776 4.340 0.000 0.000 0.289 148 L C -0.555 176.340 176.870 0.042 0.000 1.044 148 L CA 0.116 54.981 54.840 0.040 0.000 0.807 148 L CB 0.715 42.865 42.059 0.152 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.752 127.340 120.570 0.030 0.000 2.359 149 I HA 0.302 4.472 4.170 0.000 0.000 0.284 149 I C -0.607 175.624 176.117 0.191 0.000 1.018 149 I CA -0.424 60.952 61.300 0.126 0.000 1.173 149 I CB 1.028 39.035 38.000 0.012 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.039 127.407 121.223 0.241 0.000 2.357 150 L HA 0.481 4.821 4.340 0.000 0.000 0.273 150 L C -0.063 176.937 176.870 0.216 0.000 1.080 150 L CA -0.520 54.431 54.840 0.184 0.000 0.803 150 L CB 1.271 43.422 42.059 0.153 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.454 121.329 119.800 0.124 0.000 2.316 151 Q HA 0.406 4.746 4.340 0.000 0.000 0.264 151 Q C -1.248 174.691 176.000 -0.102 0.000 0.987 151 Q CA -0.754 55.046 55.803 -0.005 0.000 0.852 151 Q CB 2.308 31.019 28.738 -0.045 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.011 124.823 119.914 -0.169 0.000 2.479 152 V HA -0.026 4.094 4.120 0.000 0.000 0.281 152 V C 0.655 176.633 176.094 -0.193 0.000 1.031 152 V CA 0.180 62.369 62.300 -0.185 0.000 1.038 152 V CB 1.126 32.829 31.823 -0.201 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.000 122.694 119.800 -0.177 0.000 2.387 153 Q HA 0.212 4.552 4.340 0.000 0.000 0.208 153 Q C 0.676 176.587 176.000 -0.149 0.000 0.935 153 Q CA 0.818 56.535 55.803 -0.144 0.000 0.891 153 Q CB 0.686 29.355 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.954 114.637 115.700 -0.182 0.000 2.611 154 S HA 0.415 4.885 4.470 0.000 0.000 0.268 154 S C -1.286 173.169 174.600 -0.242 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.172 0.000 0.817 154 S CB 0.697 63.867 63.200 -0.050 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.062 120.122 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 0.000 0.000 0.273 155 H C 1.110 176.445 175.328 0.012 0.000 1.157 155 H CA -0.163 55.879 56.048 -0.010 0.000 1.402 155 H CB 1.139 30.888 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.673 122.942 120.200 0.115 0.000 2.070 156 E HA -0.187 4.163 4.350 0.000 0.000 0.197 156 E C 0.173 176.809 176.600 0.060 0.000 1.004 156 E CA 2.112 58.573 56.400 0.102 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.908 117.529 120.400 0.062 0.000 2.921 157 D HA 0.135 4.775 4.640 0.000 0.000 0.329 157 D C 0.244 176.562 176.300 0.029 0.000 1.293 157 D CA -0.567 53.452 54.000 0.031 0.000 0.964 157 D CB -0.301 40.498 40.800 -0.001 0.000 1.435 157 D HN -0.048 nan 8.370 nan 0.000 0.548 158 E N -1.115 119.081 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.273 4.350 0.000 0.000 0.198 158 E C 0.673 177.262 176.600 -0.019 0.000 1.024 158 E CA 0.856 57.236 56.400 -0.034 0.000 0.861 158 E CB 0.111 29.785 29.700 -0.044 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.882 118.918 119.800 -0.000 0.000 2.140 159 Q HA 0.127 4.467 4.340 0.000 0.000 0.227 159 Q C -0.547 175.449 176.000 -0.008 0.000 0.798 159 Q CA 0.130 55.931 55.803 -0.003 0.000 0.987 159 Q CB 1.860 30.603 28.738 0.010 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.832 115.392 114.554 0.010 0.000 2.916 160 T HA 0.537 4.888 4.350 0.000 0.000 0.298 160 T C -0.943 173.780 174.700 0.038 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.506 70.356 68.868 -0.029 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.339 123.555 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 0.000 0.000 0.281 161 L C 0.481 177.303 176.870 -0.079 0.000 1.014 161 L CA -0.879 53.919 54.840 -0.070 0.000 0.815 161 L CB 1.686 43.661 42.059 -0.139 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.606 122.749 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 0.000 0.000 0.281 162 E C -1.381 175.040 176.600 -0.299 0.000 1.037 162 E CA -0.457 55.756 56.400 -0.312 0.000 0.854 162 E CB 1.056 30.667 29.700 -0.148 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.280 122.367 119.300 -0.355 0.000 2.614 163 C HA 0.451 4.911 4.460 0.000 0.000 0.320 163 C C -0.007 174.882 174.990 -0.169 0.000 1.200 163 C CA -0.651 58.245 59.018 -0.203 0.000 1.700 163 C CB 1.694 29.355 27.740 -0.132 0.000 2.275 163 C HN 0.724 nan 8.230 nan 0.000 0.492 164 T N 1.810 116.309 114.554 -0.092 0.000 2.845 164 T HA 0.358 4.708 4.350 0.000 0.000 0.288 164 T C -0.097 174.607 174.700 0.007 0.000 0.980 164 T CA -0.205 61.869 62.100 -0.043 0.000 1.071 164 T CB 0.864 69.719 68.868 -0.021 0.000 0.941 164 T HN 0.447 nan 8.240 nan 0.000 0.487 165 V N 4.351 124.275 119.914 0.016 0.000 2.389 165 V HA 0.146 4.266 4.120 0.000 0.000 0.264 165 V C 1.785 177.907 176.094 0.047 0.000 1.049 165 V CA -0.034 62.292 62.300 0.044 0.000 0.932 165 V CB 0.569 32.415 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.937 115.532 114.554 0.069 0.000 3.067 166 T HA 0.056 4.406 4.350 0.000 0.000 0.257 166 T C 0.605 175.322 174.700 0.028 0.000 1.105 166 T CA 0.363 62.499 62.100 0.061 0.000 1.104 166 T CB -0.081 68.848 68.868 0.102 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.102 118.611 118.700 0.021 0.000 2.484 167 N HA 0.239 4.979 4.740 0.000 0.000 0.269 167 N C -1.784 173.736 175.510 0.018 0.000 1.237 167 N CA -0.616 52.435 53.050 0.001 0.000 0.838 167 N CB 1.619 40.085 38.487 -0.034 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.280 115.991 115.700 0.018 0.000 2.565 168 S HA 0.363 4.833 4.470 0.000 0.000 0.276 168 S C -0.878 173.786 174.600 0.107 0.000 1.326 168 S CA 0.146 58.368 58.200 0.038 0.000 1.045 168 S CB -0.286 62.926 63.200 0.020 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.263 119.299 119.070 -0.056 0.000 3.136 169 H HA 0.219 4.775 4.556 0.000 0.000 0.313 169 H C -1.099 174.170 175.328 -0.097 0.000 1.103 169 H CA -0.367 55.640 56.048 -0.068 0.000 1.437 169 H CB 0.403 30.127 29.762 -0.064 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.978 120.256 114.554 -0.460 0.000 2.832 170 T HA 0.498 4.848 4.350 0.000 0.000 0.296 170 T C 0.388 174.698 174.700 -0.650 0.000 0.968 170 T CA -0.350 61.484 62.100 -0.444 0.000 1.107 170 T CB -0.225 68.465 68.868 -0.296 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.520 120.790 120.570 -0.499 0.000 2.465 171 I HA 0.709 4.879 4.170 0.000 0.000 0.291 171 I C 0.319 176.232 176.117 -0.340 0.000 1.014 171 I CA -0.901 60.155 61.300 -0.407 0.000 1.093 171 I CB 2.035 39.837 38.000 -0.330 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.686 118.311 115.700 -0.125 0.000 2.666 172 S HA 0.382 4.852 4.470 0.000 0.000 0.279 172 S C -0.283 174.460 174.600 0.239 0.000 1.149 172 S CA -0.784 57.429 58.200 0.021 0.000 1.020 172 S CB 0.578 63.784 63.200 0.010 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.055 121.598 120.400 0.239 0.000 2.488 173 D HA 0.163 4.803 4.640 0.000 0.000 0.238 173 D C 0.206 176.579 176.300 0.123 0.000 1.138 173 D CA 0.796 54.906 54.000 0.184 0.000 0.873 173 D CB -0.143 40.708 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.250 120.797 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 0.000 0.000 0.263 174 R C -0.210 176.145 176.300 0.092 0.000 1.053 174 R CA 0.275 56.417 56.100 0.070 0.000 0.705 174 R CB -1.243 29.085 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.240 120.818 120.500 0.130 0.000 2.615 175 R HA 0.317 4.657 4.340 0.000 0.000 0.270 175 R C 1.016 177.377 176.300 0.101 0.000 1.081 175 R CA 0.848 57.016 56.100 0.113 0.000 1.154 175 R CB 0.632 31.007 30.300 0.125 0.000 1.063 175 R HN 0.320 nan 8.270 nan 0.000 0.519 176 G N 0.427 109.274 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 176 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 176 G C -0.858 174.091 174.900 0.081 0.000 1.227 176 G CA -0.324 44.808 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.325 120.277 119.914 0.064 0.000 2.864 177 V HA 0.716 4.836 4.120 0.000 0.000 0.314 177 V C -0.482 175.648 176.094 0.060 0.000 1.073 177 V CA -1.303 61.057 62.300 0.100 0.000 0.956 177 V CB 2.017 33.915 31.823 0.125 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.733 121.492 118.700 0.099 0.000 2.469 178 N HA 0.665 5.405 4.740 0.000 0.000 0.286 178 N C -1.876 173.623 175.510 -0.018 0.000 1.275 178 N CA -0.567 52.509 53.050 0.042 0.000 0.790 178 N CB 2.114 40.647 38.487 0.077 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.081 123.276 121.223 -0.045 0.000 2.480 179 L HA 0.329 4.669 4.340 0.000 0.000 0.253 179 L C -1.826 174.985 176.870 -0.097 0.000 1.324 179 L CA -1.532 53.269 54.840 -0.065 0.000 0.916 179 L CB 1.012 43.088 42.059 0.028 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.016 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.329 177.300 -0.102 0.000 1.151 180 P CA 0.789 63.800 63.100 -0.148 0.000 0.787 180 P CB 0.509 32.063 31.700 -0.244 0.000 0.788 181 G N -1.584 107.157 108.800 -0.099 0.000 3.707 181 G HA2 0.256 4.216 3.960 0.000 0.000 0.286 181 G HA3 0.256 4.216 3.960 0.000 0.000 0.286 181 G C -0.453 174.384 174.900 -0.105 0.000 1.112 181 G CA -0.015 45.015 45.100 -0.117 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.633 119.890 119.300 -0.072 0.000 2.547 182 C HA 0.410 4.870 4.460 0.000 0.000 0.313 182 C C -0.939 174.053 174.990 0.003 0.000 1.191 182 C CA -1.257 57.749 59.018 -0.019 0.000 1.474 182 C CB 1.880 29.634 27.740 0.023 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.756 123.165 120.400 0.015 0.000 2.422 183 D HA 0.205 4.845 4.640 0.000 0.000 0.227 183 D C 0.026 176.365 176.300 0.065 0.000 1.190 183 D CA 0.246 54.260 54.000 0.023 0.000 0.905 183 D CB 1.011 41.820 40.800 0.015 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.969 122.914 119.914 0.050 0.000 2.555 184 V HA 0.030 4.150 4.120 0.000 0.000 0.286 184 V C 0.851 176.974 176.094 0.049 0.000 1.044 184 V CA -0.138 62.204 62.300 0.069 0.000 1.026 184 V CB 1.283 33.134 31.823 0.047 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.442 123.939 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 0.000 0.000 0.269 185 D C 0.155 176.544 176.300 0.148 0.000 1.319 185 D CA -0.424 53.654 54.000 0.131 0.000 0.826 185 D CB -0.199 40.685 40.800 0.141 0.000 1.086 185 D HN 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.470 121.746 121.223 0.090 0.000 2.529 186 L HA 0.166 4.506 4.340 0.000 0.000 0.287 186 L C -1.604 175.314 176.870 0.080 0.000 1.241 186 L CA -1.223 53.671 54.840 0.089 0.000 0.857 186 L CB -0.261 41.821 42.059 0.038 0.000 1.113 186 L HN -0.022 nan 8.230 nan 0.000 0.504 187 P HA 0.006 nan 4.420 nan 0.000 0.269 187 P C 0.025 177.361 177.300 0.060 0.000 1.217 187 P CA -0.177 62.960 63.100 0.061 0.000 0.783 187 P CB 0.613 32.349 31.700 0.061 0.000 0.898 188 A N 1.392 124.238 122.820 0.044 0.000 1.930 188 A HA 0.018 4.338 4.320 0.000 0.000 0.217 188 A C 0.809 178.429 177.584 0.060 0.000 1.175 188 A CA 1.428 53.491 52.037 0.043 0.000 0.627 188 A CB -0.493 18.521 19.000 0.023 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.111 121.056 119.914 0.052 0.000 2.483 189 V HA 0.372 4.492 4.120 0.000 0.000 0.297 189 V C 0.388 176.514 176.094 0.053 0.000 1.027 189 V CA -0.306 62.024 62.300 0.050 0.000 0.855 189 V CB 1.456 33.302 31.823 0.038 0.000 0.995 189 V HN 0.570 nan 8.190 nan 0.000 0.424 190 S N 4.633 120.366 115.700 0.055 0.000 2.617 190 S HA 0.476 4.946 4.470 0.000 0.000 0.259 190 S C 1.482 176.112 174.600 0.051 0.000 1.301 190 S CA 0.249 58.480 58.200 0.053 0.000 0.984 190 S CB 1.404 64.633 63.200 0.049 0.000 0.954 190 S HN 1.075 nan 8.310 nan 0.000 0.572 191 A N 0.839 123.688 122.820 0.049 0.000 1.930 191 A HA -0.058 4.262 4.320 0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.617 53.682 52.037 0.047 0.000 0.627 191 A CB -0.899 18.125 19.000 0.041 0.000 0.815 191 A HN 0.918 nan 8.150 nan 0.000 0.443 192 K N -0.395 120.037 120.400 0.053 0.000 2.057 192 K HA -0.202 4.118 4.320 0.000 0.000 0.207 192 K C 1.241 177.903 176.600 0.104 0.000 1.049 192 K CA 1.663 57.991 56.287 0.068 0.000 0.931 192 K CB -0.259 32.277 32.500 0.059 0.000 0.714 192 K HN 0.354 nan 8.250 nan 0.000 0.440 193 D N 0.538 120.987 120.400 0.082 0.000 2.123 193 D HA -0.169 4.471 4.640 0.000 0.000 0.196 193 D C 2.020 178.357 176.300 0.061 0.000 0.992 193 D CA 1.072 55.112 54.000 0.066 0.000 0.833 193 D CB -0.134 40.694 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.156 120.693 120.500 0.063 0.000 2.091 194 R HA -0.094 4.246 4.340 0.000 0.000 0.238 194 R C 2.191 178.544 176.300 0.087 0.000 1.136 194 R CA 0.764 56.900 56.100 0.060 0.000 0.959 194 R CB -0.151 30.182 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.788 120.774 119.914 0.120 0.000 2.871 195 V HA -0.153 3.967 4.120 0.000 0.000 0.256 195 V C 1.187 177.446 176.094 0.275 0.000 1.082 195 V CA 1.536 63.950 62.300 0.190 0.000 1.105 195 V CB -0.230 31.691 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.104 120.624 120.400 0.200 0.000 2.137 196 D HA -0.031 4.609 4.640 0.000 0.000 0.202 196 D C 2.146 178.422 176.300 -0.040 0.000 0.970 196 D CA 0.953 55.026 54.000 0.121 0.000 0.837 196 D CB -0.101 40.732 40.800 0.056 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.399 121.610 121.223 -0.020 0.000 2.046 197 L HA -0.200 4.140 4.340 0.000 0.000 0.208 197 L C 2.457 179.322 176.870 -0.008 0.000 1.077 197 L CA 0.943 55.757 54.840 -0.043 0.000 0.747 197 L CB -0.267 41.778 42.059 -0.023 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.035 119.863 119.800 0.047 0.000 2.084 198 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 198 Q C 2.006 178.041 176.000 0.059 0.000 0.978 198 Q CA 1.824 57.660 55.803 0.055 0.000 0.844 198 Q CB -0.463 28.327 28.738 0.087 0.000 0.898 198 Q HN 0.448 nan 8.270 nan 0.000 0.426 199 F N -0.368 119.543 119.950 -0.064 0.000 2.134 199 F HA -0.008 4.519 4.527 0.000 0.000 0.299 199 F C 1.822 177.541 175.800 -0.135 0.000 1.097 199 F CA 1.861 59.789 58.000 -0.119 0.000 1.264 199 F CB -0.589 38.209 39.000 -0.337 0.000 1.001 199 F HN 0.160 nan 8.300 nan 0.000 0.479 200 G N -0.016 108.738 108.800 -0.077 0.000 2.418 200 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 200 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 200 G C 1.701 176.489 174.900 -0.186 0.000 1.158 200 G CA 1.158 46.154 45.100 -0.173 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.703 120.538 119.914 -0.132 0.000 2.343 201 V HA -0.178 3.942 4.120 0.000 0.000 0.247 201 V C 2.650 178.663 176.094 -0.135 0.000 1.051 201 V CA 2.246 64.481 62.300 -0.108 0.000 1.036 201 V CB -0.566 31.218 31.823 -0.065 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.273 119.825 120.200 -0.169 0.000 2.077 202 E HA -0.212 4.138 4.350 0.000 0.000 0.193 202 E C 2.041 178.496 176.600 -0.242 0.000 0.989 202 E CA 1.058 57.348 56.400 -0.183 0.000 0.800 202 E CB -0.085 29.505 29.700 -0.184 0.000 0.746 202 E HN 0.489 nan 8.360 nan 0.000 0.452 203 Q N -0.652 118.923 119.800 -0.376 0.000 2.320 203 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 203 Q C 0.602 176.476 176.000 -0.210 0.000 0.910 203 Q CA 0.578 56.177 55.803 -0.339 0.000 0.946 203 Q CB 0.869 29.293 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.461 110.156 108.800 -0.175 0.000 2.295 204 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 204 G C 0.386 175.219 174.900 -0.112 0.000 1.055 204 G CA 0.399 45.426 45.100 -0.123 0.000 0.922 204 G HN 0.375 nan 8.290 nan 0.000 0.503 205 V N -2.700 117.138 119.914 -0.126 0.000 2.843 205 V HA 0.334 4.454 4.120 0.000 0.000 0.305 205 V C 1.350 177.385 176.094 -0.098 0.000 1.065 205 V CA 0.538 62.771 62.300 -0.112 0.000 1.116 205 V CB 1.010 32.755 31.823 -0.131 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.553 123.899 120.400 -0.090 0.000 2.117 206 D HA 0.014 4.654 4.640 0.000 0.000 0.198 206 D C 0.798 177.055 176.300 -0.072 0.000 0.982 206 D CA 2.123 56.080 54.000 -0.071 0.000 0.828 206 D CB 0.114 40.880 40.800 -0.056 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.808 118.723 119.600 -0.115 0.000 2.622 207 M HA 0.461 4.941 4.480 0.000 0.000 0.276 207 M C -1.667 174.520 176.300 -0.189 0.000 1.265 207 M CA -0.915 54.321 55.300 -0.107 0.000 0.850 207 M CB 2.999 35.569 32.600 -0.050 0.000 1.720 207 M HN -0.374 nan 8.290 nan 0.000 0.465 208 I N 2.413 122.924 120.570 -0.099 0.000 2.378 208 I HA 0.423 4.593 4.170 0.000 0.000 0.291 208 I C -1.327 174.854 176.117 0.106 0.000 0.992 208 I CA -0.374 60.870 61.300 -0.092 0.000 1.154 208 I CB 1.456 39.430 38.000 -0.044 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.563 124.502 119.950 -0.019 0.000 2.368 209 F HA 0.427 4.954 4.527 0.000 0.000 0.362 209 F C 0.870 176.672 175.800 0.004 0.000 1.137 209 F CA -1.444 56.557 58.000 0.002 0.000 1.161 209 F CB 0.718 39.728 39.000 0.017 0.000 1.265 209 F HN 0.455 nan 8.300 nan 0.000 0.530 210 A N 3.147 126.079 122.820 0.187 0.000 2.310 210 A HA 0.500 4.820 4.320 0.000 0.000 0.300 210 A C 0.510 178.162 177.584 0.114 0.000 1.269 210 A CA -0.351 51.753 52.037 0.112 0.000 0.909 210 A CB -0.101 18.944 19.000 0.076 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.459 117.234 115.700 0.126 0.000 2.579 211 S HA 0.321 4.792 4.470 0.000 0.000 0.275 211 S C 0.247 174.984 174.600 0.227 0.000 1.345 211 S CA 0.029 58.321 58.200 0.154 0.000 1.031 211 S CB -0.150 63.129 63.200 0.132 0.000 0.892 211 S HN 1.202 nan 8.310 nan 0.000 0.529 212 F N 0.940 120.899 119.950 0.014 0.000 2.943 212 F HA -0.165 4.362 4.527 0.000 0.000 0.258 212 F C -0.410 175.392 175.800 0.003 0.000 0.995 212 F CA -0.285 57.718 58.000 0.005 0.000 0.896 212 F CB -1.160 37.838 39.000 -0.004 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 4.003 124.559 120.570 -0.022 0.000 2.347 213 I HA 0.040 4.210 4.170 0.000 0.000 0.294 213 I C 1.553 177.578 176.117 -0.153 0.000 1.090 213 I CA -0.095 61.162 61.300 -0.071 0.000 1.314 213 I CB 0.775 38.762 38.000 -0.022 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.264 124.629 120.500 -0.224 0.000 2.115 214 R HA -0.015 4.325 4.340 0.000 0.000 0.226 214 R C 0.688 176.925 176.300 -0.106 0.000 1.100 214 R CA 0.469 56.449 56.100 -0.200 0.000 0.980 214 R CB -0.479 29.678 30.300 -0.238 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.237 113.417 115.700 -0.076 0.000 2.596 215 S HA 0.618 5.088 4.470 0.000 0.000 0.270 215 S C 0.429 175.009 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.826 58.200 -0.048 0.000 0.827 215 S CB 1.766 64.942 63.200 -0.039 0.000 1.130 215 S HN 0.061 nan 8.310 nan 0.000 0.467 216 A N 0.811 123.616 122.820 -0.024 0.000 1.933 216 A HA -0.030 4.290 4.320 0.000 0.000 0.218 216 A C 1.949 179.526 177.584 -0.012 0.000 1.175 216 A CA 1.841 53.868 52.037 -0.017 0.000 0.628 216 A CB -1.142 17.848 19.000 -0.016 0.000 0.814 216 A HN 1.008 nan 8.150 nan 0.000 0.444 217 E N -0.426 119.767 120.200 -0.013 0.000 2.110 217 E HA -0.278 4.072 4.350 0.000 0.000 0.193 217 E C 2.134 178.731 176.600 -0.005 0.000 0.988 217 E CA 1.355 57.751 56.400 -0.008 0.000 0.804 217 E CB -0.224 29.472 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.169 119.963 119.800 -0.010 0.000 2.124 218 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 218 Q C 2.229 178.229 176.000 -0.000 0.000 0.977 218 Q CA 1.731 57.530 55.803 -0.006 0.000 0.850 218 Q CB 0.173 28.900 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.145 120.057 119.914 -0.003 0.000 2.343 219 V HA -0.208 3.912 4.120 0.000 0.000 0.247 219 V C 2.315 178.411 176.094 0.004 0.000 1.051 219 V CA 1.858 64.159 62.300 0.003 0.000 1.036 219 V CB -1.282 30.542 31.823 0.001 0.000 0.654 219 V HN 0.574 nan 8.190 nan 0.000 0.451 220 G N -0.190 108.611 108.800 0.001 0.000 2.422 220 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 220 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.006 46.108 45.100 0.002 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.256 120.660 120.400 0.006 0.000 2.144 221 D HA -0.084 4.556 4.640 0.000 0.000 0.199 221 D C 2.755 179.061 176.300 0.010 0.000 0.984 221 D CA 0.641 54.647 54.000 0.009 0.000 0.834 221 D CB -0.331 40.476 40.800 0.012 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.906 120.826 119.914 0.010 0.000 2.343 222 V HA -0.222 3.898 4.120 0.000 0.000 0.247 222 V C 2.479 178.576 176.094 0.004 0.000 1.051 222 V CA 1.363 63.668 62.300 0.009 0.000 1.036 222 V CB -0.388 31.442 31.823 0.011 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.998 121.501 120.500 0.004 0.000 2.096 223 R HA -0.159 4.181 4.340 0.000 0.000 0.235 223 R C 2.233 178.534 176.300 0.002 0.000 1.127 223 R CA 1.932 58.033 56.100 0.002 0.000 0.968 223 R CB -0.504 29.798 30.300 0.003 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.801 119.602 120.400 0.004 0.000 2.103 224 K HA 0.028 4.348 4.320 0.000 0.000 0.204 224 K C 1.811 178.415 176.600 0.007 0.000 1.052 224 K CA 1.116 57.407 56.287 0.006 0.000 0.945 224 K CB -0.155 32.349 32.500 0.007 0.000 0.722 224 K HN 0.213 nan 8.250 nan 0.000 0.443 225 A N 1.249 124.074 122.820 0.008 0.000 1.972 225 A HA -0.093 4.227 4.320 0.000 0.000 0.219 225 A C 2.037 179.623 177.584 0.004 0.000 1.169 225 A CA 1.089 53.132 52.037 0.010 0.000 0.635 225 A CB -0.529 18.479 19.000 0.012 0.000 0.810 225 A HN 0.313 nan 8.150 nan 0.000 0.446 226 L N -1.332 119.890 121.223 -0.003 0.000 2.093 226 L HA 0.090 4.430 4.340 0.000 0.000 0.208 226 L C 1.651 178.517 176.870 -0.007 0.000 1.085 226 L CA 0.691 55.525 54.840 -0.010 0.000 0.755 226 L CB -1.011 41.038 42.059 -0.016 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.820 107.978 108.800 -0.003 0.000 2.681 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 227 G C -2.136 172.763 174.900 -0.003 0.000 1.353 227 G CA -0.245 44.854 45.100 -0.001 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.025 nan 4.420 nan 0.000 0.216 228 P C 1.841 179.138 177.300 -0.005 0.000 1.153 228 P CA 1.665 64.764 63.100 -0.002 0.000 0.848 228 P CB 0.026 31.726 31.700 0.000 0.000 0.787 229 K N -0.769 119.626 120.400 -0.008 0.000 2.209 229 K HA 0.004 4.324 4.320 0.000 0.000 0.204 229 K C 1.894 178.482 176.600 -0.019 0.000 1.048 229 K CA 1.492 57.770 56.287 -0.014 0.000 0.940 229 K CB -0.816 31.674 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.582 110.371 108.800 -0.018 0.000 3.337 230 G HA2 -0.075 3.885 3.960 0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 0.000 0.000 0.246 230 G C 1.281 176.171 174.900 -0.017 0.000 1.131 230 G CA -0.376 44.710 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.017 120.511 120.500 -0.011 0.000 2.152 231 R HA 0.001 4.341 4.340 0.000 0.000 0.232 231 R C 0.486 176.783 176.300 -0.004 0.000 1.117 231 R CA 1.379 57.476 56.100 -0.005 0.000 0.981 231 R CB -0.129 30.171 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.878 121.274 120.400 -0.007 0.000 2.340 232 D HA 0.203 4.843 4.640 0.000 0.000 0.217 232 D C 0.225 176.520 176.300 -0.009 0.000 1.081 232 D CA 0.107 54.105 54.000 -0.004 0.000 0.842 232 D CB 0.226 41.025 40.800 -0.002 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.122 121.683 120.570 -0.016 0.000 2.441 233 I HA 0.102 4.272 4.170 0.000 0.000 0.287 233 I C 0.752 176.863 176.117 -0.009 0.000 1.049 233 I CA -0.338 60.949 61.300 -0.023 0.000 1.381 233 I CB 0.943 38.919 38.000 -0.040 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.664 126.264 119.600 -0.001 0.000 2.200 234 M HA 0.323 4.804 4.480 0.000 0.000 0.355 234 M C -0.467 175.852 176.300 0.031 0.000 1.283 234 M CA 0.208 55.520 55.300 0.020 0.000 1.124 234 M CB 0.583 33.204 32.600 0.036 0.000 1.625 234 M HN 0.392 nan 8.290 nan 0.000 0.463 235 I N 4.891 125.483 120.570 0.037 0.000 2.306 235 I HA 0.273 4.443 4.170 0.000 0.000 0.288 235 I C -0.498 175.664 176.117 0.076 0.000 1.036 235 I CA -0.593 60.737 61.300 0.052 0.000 1.221 235 I CB 0.614 38.633 38.000 0.032 0.000 1.385 235 I HN 0.464 nan 8.210 nan 0.000 0.472 236 I N 5.765 126.416 120.570 0.136 0.000 2.315 236 I HA 0.184 4.354 4.170 0.000 0.000 0.291 236 I C 0.022 176.191 176.117 0.086 0.000 1.006 236 I CA -0.444 60.932 61.300 0.126 0.000 1.265 236 I CB 1.043 39.175 38.000 0.221 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.695 126.013 119.300 0.031 0.000 2.265 237 C HA 0.305 4.765 4.460 0.000 0.000 0.332 237 C C 0.802 175.788 174.990 -0.006 0.000 1.248 237 C CA -1.061 57.969 59.018 0.020 0.000 1.727 237 C CB -0.470 27.275 27.740 0.009 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.541 123.946 120.400 0.008 0.000 2.339 238 K HA 0.391 4.711 4.320 0.000 0.000 0.286 238 K C -0.295 176.315 176.600 0.017 0.000 1.050 238 K CA 0.005 56.291 56.287 -0.001 0.000 0.956 238 K CB 0.504 33.020 32.500 0.028 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.040 124.612 120.570 0.003 0.000 2.306 239 I HA 0.082 4.252 4.170 0.000 0.000 0.288 239 I C 0.679 176.816 176.117 0.034 0.000 1.036 239 I CA 0.128 61.431 61.300 0.005 0.000 1.221 239 I CB 0.752 38.742 38.000 -0.016 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.022 124.269 120.200 0.078 0.000 2.606 240 E HA 0.073 4.423 4.350 0.000 0.000 0.224 240 E C -0.151 176.543 176.600 0.157 0.000 0.930 240 E CA -0.119 56.359 56.400 0.131 0.000 1.125 240 E CB 0.677 30.499 29.700 0.203 0.000 1.123 240 E HN 0.718 nan 8.360 nan 0.000 0.522 241 N N -0.806 117.960 118.700 0.110 0.000 3.038 241 N HA 0.075 4.815 4.740 0.000 0.000 0.307 241 N C 0.444 175.988 175.510 0.056 0.000 1.441 241 N CA -0.646 52.469 53.050 0.109 0.000 0.772 241 N CB 0.485 39.050 38.487 0.130 0.000 1.651 241 N HN -0.177 nan 8.380 nan 0.000 0.593 242 H N -0.695 118.374 119.070 -0.001 0.000 2.290 242 H HA -0.020 4.536 4.556 0.000 0.000 0.298 242 H C 1.504 176.811 175.328 -0.036 0.000 1.087 242 H CA 2.290 58.331 56.048 -0.012 0.000 1.291 242 H CB 0.216 29.974 29.762 -0.006 0.000 1.369 242 H HN 0.622 nan 8.280 nan 0.000 0.492 243 Q N -0.780 119.067 119.800 0.078 0.000 2.096 243 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 243 Q C 2.516 178.477 176.000 -0.064 0.000 0.982 243 Q CA 1.174 56.979 55.803 0.003 0.000 0.850 243 Q CB -0.262 28.447 28.738 -0.049 0.000 0.901 243 Q HN 0.672 nan 8.270 nan 0.000 0.422 244 G N -0.187 108.559 108.800 -0.091 0.000 2.418 244 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 244 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 244 G C 1.454 176.306 174.900 -0.079 0.000 1.158 244 G CA 0.912 45.960 45.100 -0.086 0.000 0.771 244 G HN 0.236 nan 8.290 nan 0.000 0.545 245 V N 0.724 120.577 119.914 -0.101 0.000 2.343 245 V HA -0.242 3.878 4.120 0.000 0.000 0.247 245 V C 2.769 178.788 176.094 -0.125 0.000 1.051 245 V CA 2.241 64.469 62.300 -0.119 0.000 1.036 245 V CB -0.474 31.247 31.823 -0.170 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.304 120.014 119.800 -0.149 0.000 2.124 246 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 246 Q C 1.254 177.218 176.000 -0.059 0.000 0.977 246 Q CA 1.567 57.307 55.803 -0.104 0.000 0.850 246 Q CB -0.066 28.632 28.738 -0.067 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.766 119.434 118.700 -0.054 0.000 2.295 247 N HA 0.019 4.759 4.740 0.000 0.000 0.221 247 N C 1.032 176.519 175.510 -0.039 0.000 1.129 247 N CA 0.008 53.034 53.050 -0.040 0.000 0.836 247 N CB 0.348 38.812 38.487 -0.038 0.000 1.040 247 N HN 0.272 nan 8.380 nan 0.000 0.494 248 I N 1.262 121.806 120.570 -0.043 0.000 2.226 248 I HA -0.230 3.940 4.170 0.000 0.000 0.245 248 I C 1.401 177.501 176.117 -0.029 0.000 1.100 248 I CA 1.611 62.888 61.300 -0.037 0.000 1.374 248 I CB 0.048 38.024 38.000 -0.040 0.000 1.057 248 I HN 0.011 nan 8.210 nan 0.000 0.413 249 D N -0.083 120.300 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 0.000 0.000 0.195 249 D C 2.450 178.737 176.300 -0.022 0.000 0.989 249 D CA 1.842 55.828 54.000 -0.023 0.000 0.827 249 D CB -0.440 40.346 40.800 -0.022 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.564 116.251 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 0.000 0.000 0.228 250 S C 2.296 176.885 174.600 -0.019 0.000 1.027 250 S CA 0.525 58.713 58.200 -0.020 0.000 0.991 250 S CB -0.660 62.528 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.321 121.877 120.570 -0.022 0.000 2.226 251 I HA -0.107 4.063 4.170 0.000 0.000 0.245 251 I C 2.455 178.563 176.117 -0.015 0.000 1.100 251 I CA 1.262 62.550 61.300 -0.020 0.000 1.374 251 I CB -0.368 37.617 38.000 -0.026 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.237 120.798 120.570 -0.016 0.000 2.226 252 I HA -0.258 3.912 4.170 0.000 0.000 0.245 252 I C 2.640 178.751 176.117 -0.010 0.000 1.100 252 I CA 1.115 62.408 61.300 -0.012 0.000 1.374 252 I CB -0.317 37.675 38.000 -0.014 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.743 120.936 120.200 -0.012 0.000 2.038 253 E HA -0.236 4.114 4.350 0.000 0.000 0.195 253 E C 2.082 178.677 176.600 -0.008 0.000 1.000 253 E CA 1.377 57.770 56.400 -0.012 0.000 0.803 253 E CB -0.140 29.550 29.700 -0.015 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.852 121.047 120.200 -0.008 0.000 2.106 254 E HA -0.068 4.282 4.350 0.000 0.000 0.192 254 E C 1.334 177.934 176.600 0.001 0.000 0.984 254 E CA 0.428 56.825 56.400 -0.004 0.000 0.806 254 E CB -0.447 29.250 29.700 -0.005 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.477 116.178 115.700 0.002 0.000 2.634 255 S HA 0.097 4.567 4.470 0.000 0.000 0.261 255 S C 0.611 175.218 174.600 0.012 0.000 1.271 255 S CA -0.474 57.731 58.200 0.009 0.000 0.985 255 S CB 1.071 64.276 63.200 0.008 0.000 0.968 255 S HN -0.090 nan 8.310 nan 0.000 0.568 256 D N 0.222 120.634 120.400 0.020 0.000 2.369 256 D HA 0.330 4.970 4.640 0.000 0.000 0.211 256 D C 0.758 177.073 176.300 0.025 0.000 1.077 256 D CA 0.679 54.693 54.000 0.024 0.000 0.842 256 D CB 0.592 41.410 40.800 0.031 0.000 0.947 256 D HN 0.785 nan 8.370 nan 0.000 0.509 257 G N 0.262 109.075 108.800 0.022 0.000 2.316 257 G HA2 0.345 4.305 3.960 0.000 0.000 0.296 257 G HA3 0.345 4.305 3.960 0.000 0.000 0.296 257 G C -1.948 172.952 174.900 0.000 0.000 1.399 257 G CA -0.687 44.421 45.100 0.013 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.559 121.117 120.570 -0.020 0.000 2.647 258 I HA 0.559 4.729 4.170 0.000 0.000 0.295 258 I C -0.264 175.806 176.117 -0.078 0.000 1.078 258 I CA -0.752 60.525 61.300 -0.038 0.000 1.048 258 I CB 2.005 39.988 38.000 -0.028 0.000 1.239 258 I HN 0.605 nan 8.210 nan 0.000 0.421 259 M N 5.210 124.749 119.600 -0.103 0.000 2.294 259 M HA 0.421 4.901 4.480 0.000 0.000 0.335 259 M C -1.188 175.066 176.300 -0.076 0.000 1.079 259 M CA -0.790 54.428 55.300 -0.137 0.000 0.982 259 M CB 1.767 34.220 32.600 -0.244 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.889 124.767 119.914 -0.060 0.000 2.313 260 V HA 0.252 4.372 4.120 0.000 0.000 0.252 260 V C 0.528 176.607 176.094 -0.025 0.000 1.112 260 V CA -0.464 61.817 62.300 -0.032 0.000 0.984 260 V CB 0.008 31.819 31.823 -0.021 0.000 1.157 260 V HN 0.870 nan 8.190 nan 0.000 0.493 261 A N 5.439 128.252 122.820 -0.013 0.000 2.922 261 A HA 0.332 4.652 4.320 0.000 0.000 0.298 261 A C 1.475 179.072 177.584 0.021 0.000 1.588 261 A CA -0.329 51.709 52.037 0.002 0.000 1.288 261 A CB -0.305 18.708 19.000 0.021 0.000 1.130 261 A HN 0.836 nan 8.150 nan 0.000 0.557 262 R N 1.557 122.067 120.500 0.015 0.000 2.092 262 R HA -0.115 4.225 4.340 0.000 0.000 0.231 262 R C 2.299 178.619 176.300 0.033 0.000 1.119 262 R CA 1.439 57.552 56.100 0.022 0.000 0.970 262 R CB -0.095 30.214 30.300 0.016 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.351 110.172 108.800 0.035 0.000 2.433 263 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 263 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 263 G C 0.974 175.904 174.900 0.050 0.000 1.186 263 G CA 0.953 46.078 45.100 0.041 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.238 120.671 120.400 0.055 0.000 2.117 264 D HA -0.059 4.581 4.640 0.000 0.000 0.197 264 D C 2.478 178.829 176.300 0.086 0.000 0.987 264 D CA 0.349 54.389 54.000 0.067 0.000 0.829 264 D CB -0.089 40.752 40.800 0.068 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.952 122.221 121.223 0.077 0.000 2.083 265 L HA -0.111 4.229 4.340 0.000 0.000 0.209 265 L C 2.415 179.328 176.870 0.071 0.000 1.083 265 L CA 1.398 56.282 54.840 0.074 0.000 0.752 265 L CB -0.544 41.545 42.059 0.050 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.866 107.971 108.800 0.062 0.000 2.422 266 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 266 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 266 G C 1.489 176.435 174.900 0.077 0.000 1.146 266 G CA 1.020 46.155 45.100 0.058 0.000 0.769 266 G HN 0.336 nan 8.290 nan 0.000 0.547 267 V N 0.622 120.594 119.914 0.097 0.000 2.323 267 V HA -0.084 4.036 4.120 0.000 0.000 0.244 267 V C 2.639 178.839 176.094 0.176 0.000 1.041 267 V CA 1.716 64.106 62.300 0.150 0.000 1.025 267 V CB -0.506 31.413 31.823 0.161 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.079 120.201 120.200 0.134 0.000 2.110 268 E HA -0.008 4.342 4.350 0.000 0.000 0.193 268 E C 0.443 177.114 176.600 0.118 0.000 0.988 268 E CA 0.951 57.422 56.400 0.119 0.000 0.804 268 E CB 0.094 29.877 29.700 0.139 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.482 121.120 120.570 0.114 0.000 2.689 269 I HA 0.205 4.375 4.170 0.000 0.000 0.299 269 I C -2.510 173.662 176.117 0.092 0.000 1.059 269 I CA -2.828 58.538 61.300 0.110 0.000 1.055 269 I CB 2.258 40.311 38.000 0.088 0.000 1.243 269 I HN -0.268 nan 8.210 nan 0.000 0.425 270 P HA 0.145 nan 4.420 nan 0.000 0.271 270 P C -0.100 177.229 177.300 0.048 0.000 1.216 270 P CA -0.170 62.968 63.100 0.063 0.000 0.776 270 P CB 0.883 32.615 31.700 0.054 0.000 0.881 271 A N 3.957 126.801 122.820 0.039 0.000 1.902 271 A HA -0.191 4.129 4.320 0.000 0.000 0.217 271 A C 1.838 179.436 177.584 0.024 0.000 1.181 271 A CA 1.463 53.518 52.037 0.030 0.000 0.623 271 A CB -1.068 17.946 19.000 0.022 0.000 0.818 271 A HN 0.666 nan 8.150 nan 0.000 0.443 272 E N 0.577 120.790 120.200 0.021 0.000 2.333 272 E HA -0.215 4.135 4.350 0.000 0.000 0.198 272 E C 1.423 178.034 176.600 0.018 0.000 1.007 272 E CA 1.517 57.928 56.400 0.017 0.000 0.845 272 E CB -0.264 29.444 29.700 0.014 0.000 0.766 272 E HN 0.597 nan 8.360 nan 0.000 0.507 273 K N 0.505 120.918 120.400 0.022 0.000 2.243 273 K HA 0.059 4.379 4.320 0.000 0.000 0.201 273 K C 2.113 178.721 176.600 0.014 0.000 1.051 273 K CA 0.650 56.948 56.287 0.019 0.000 0.970 273 K CB 0.167 32.682 32.500 0.026 0.000 0.755 273 K HN -0.067 nan 8.250 nan 0.000 0.465 274 V N 0.815 120.740 119.914 0.018 0.000 2.453 274 V HA -0.257 3.863 4.120 0.000 0.000 0.252 274 V C 2.043 178.144 176.094 0.011 0.000 1.068 274 V CA 1.521 63.830 62.300 0.015 0.000 1.070 274 V CB -0.491 31.344 31.823 0.020 0.000 0.664 274 V HN 0.083 nan 8.190 nan 0.000 0.461 275 V N -0.302 119.620 119.914 0.013 0.000 2.295 275 V HA -0.221 3.899 4.120 0.000 0.000 0.246 275 V C 2.402 178.502 176.094 0.009 0.000 1.049 275 V CA 1.971 64.279 62.300 0.013 0.000 1.024 275 V CB -0.497 31.335 31.823 0.015 0.000 0.648 275 V HN 0.435 nan 8.190 nan 0.000 0.447 276 V N 0.444 120.361 119.914 0.005 0.000 2.343 276 V HA -0.241 3.879 4.120 0.000 0.000 0.247 276 V C 2.723 178.813 176.094 -0.006 0.000 1.051 276 V CA 1.956 64.256 62.300 -0.001 0.000 1.036 276 V CB -1.233 30.588 31.823 -0.003 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.795 122.020 122.820 -0.008 0.000 1.933 277 A HA -0.308 4.012 4.320 0.000 0.000 0.218 277 A C 2.264 179.843 177.584 -0.008 0.000 1.175 277 A CA 2.132 54.160 52.037 -0.015 0.000 0.628 277 A CB -0.528 18.462 19.000 -0.018 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.271 119.529 119.800 -0.000 0.000 2.050 278 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 278 Q C 2.025 178.030 176.000 0.009 0.000 0.980 278 Q CA 1.925 57.731 55.803 0.005 0.000 0.840 278 Q CB -0.120 28.624 28.738 0.011 0.000 0.898 278 Q HN 0.683 nan 8.270 nan 0.000 0.424 279 K N -0.014 120.391 120.400 0.008 0.000 2.026 279 K HA -0.137 4.183 4.320 0.000 0.000 0.208 279 K C 2.059 178.659 176.600 0.001 0.000 1.048 279 K CA 1.467 57.759 56.287 0.008 0.000 0.929 279 K CB -0.122 32.380 32.500 0.003 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.653 121.220 120.570 -0.006 0.000 2.202 280 I HA -0.276 3.895 4.170 0.000 0.000 0.242 280 I C 1.944 178.056 176.117 -0.008 0.000 1.091 280 I CA 0.934 62.227 61.300 -0.011 0.000 1.368 280 I CB -0.148 37.841 38.000 -0.018 0.000 1.058 280 I HN 0.038 nan 8.210 nan 0.000 0.410 281 L N 0.149 121.367 121.223 -0.008 0.000 2.093 281 L HA -0.158 4.182 4.340 0.000 0.000 0.208 281 L C 2.315 179.185 176.870 0.001 0.000 1.085 281 L CA 1.762 56.597 54.840 -0.009 0.000 0.755 281 L CB -0.579 41.471 42.059 -0.015 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.598 118.978 120.570 0.011 0.000 2.252 282 I HA -0.290 3.880 4.170 0.000 0.000 0.245 282 I C 2.414 178.556 176.117 0.042 0.000 1.102 282 I CA 1.094 62.411 61.300 0.028 0.000 1.385 282 I CB -0.288 37.738 38.000 0.043 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.524 116.244 115.700 0.034 0.000 2.368 283 S HA -0.172 4.298 4.470 0.000 0.000 0.225 283 S C 1.963 176.576 174.600 0.023 0.000 1.030 283 S CA 1.275 59.495 58.200 0.034 0.000 0.999 283 S CB -0.137 63.067 63.200 0.007 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.216 120.620 120.400 0.007 0.000 2.097 284 K HA -0.051 4.269 4.320 0.000 0.000 0.206 284 K C 2.303 178.904 176.600 0.000 0.000 1.049 284 K CA 1.229 57.516 56.287 -0.000 0.000 0.933 284 K CB -0.313 32.182 32.500 -0.008 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.878 120.180 119.300 0.004 0.000 2.446 285 C HA -0.069 4.391 4.460 0.000 0.000 0.277 285 C C 2.181 177.172 174.990 0.001 0.000 1.275 285 C CA 0.781 59.800 59.018 0.001 0.000 1.727 285 C CB -1.208 26.532 27.740 0.000 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.518 119.230 118.700 0.020 0.000 2.120 286 N HA -0.126 4.614 4.740 0.000 0.000 0.188 286 N C 1.574 177.076 175.510 -0.013 0.000 1.024 286 N CA 1.201 54.264 53.050 0.021 0.000 0.852 286 N CB -0.128 38.431 38.487 0.119 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.274 121.188 119.914 -0.000 0.000 2.358 287 V HA -0.168 3.952 4.120 0.000 0.000 0.246 287 V C 2.177 178.253 176.094 -0.030 0.000 1.047 287 V CA 1.785 64.074 62.300 -0.018 0.000 1.035 287 V CB -0.680 31.141 31.823 -0.004 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.414 122.394 122.820 -0.020 0.000 2.168 288 A HA 0.278 4.598 4.320 0.000 0.000 0.215 288 A C 1.926 179.497 177.584 -0.021 0.000 1.152 288 A CA 1.011 53.038 52.037 -0.016 0.000 0.716 288 A CB -0.772 18.221 19.000 -0.011 0.000 0.794 288 A HN 1.287 nan 8.150 nan 0.000 0.465 289 G N -0.469 108.306 108.800 -0.041 0.000 2.273 289 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 289 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 289 G C -0.045 174.845 174.900 -0.017 0.000 1.047 289 G CA 0.784 45.858 45.100 -0.042 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.329 120.721 120.400 -0.013 0.000 2.375 290 K HA 0.524 4.844 4.320 0.000 0.000 0.249 290 K C -2.560 174.038 176.600 -0.003 0.000 0.942 290 K CA -2.252 54.033 56.287 -0.002 0.000 0.806 290 K CB 2.750 35.251 32.500 0.001 0.000 1.227 290 K HN -0.034 nan 8.250 nan 0.000 0.430 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.911 176.387 177.300 -0.003 0.000 1.204 291 P CA -0.256 62.847 63.100 0.005 0.000 0.768 291 P CB 0.866 32.578 31.700 0.021 0.000 0.842 292 V N 4.980 124.889 119.914 -0.008 0.000 2.709 292 V HA 0.512 4.632 4.120 0.000 0.000 0.308 292 V C -0.717 175.360 176.094 -0.028 0.000 1.062 292 V CA -0.958 61.331 62.300 -0.018 0.000 0.901 292 V CB 1.580 33.399 31.823 -0.006 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.191 126.727 120.570 -0.058 0.000 2.433 293 I HA 0.461 4.631 4.170 0.000 0.000 0.292 293 I C -0.321 175.759 176.117 -0.062 0.000 1.001 293 I CA -0.389 60.868 61.300 -0.073 0.000 1.119 293 I CB 1.713 39.624 38.000 -0.148 0.000 1.289 293 I HN 0.623 nan 8.210 nan 0.000 0.438 294 C N 6.319 125.596 119.300 -0.039 0.000 2.285 294 C HA 0.865 5.325 4.460 0.000 0.000 0.335 294 C C 0.395 175.368 174.990 -0.029 0.000 1.267 294 C CA -0.123 58.879 59.018 -0.027 0.000 1.762 294 C CB -0.641 27.092 27.740 -0.012 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.842 127.645 122.820 -0.028 0.000 2.401 295 A HA 0.922 5.242 4.320 0.000 0.000 0.310 295 A C -0.169 177.414 177.584 -0.002 0.000 1.075 295 A CA -0.136 51.889 52.037 -0.020 0.000 0.746 295 A CB 1.037 20.014 19.000 -0.038 0.000 1.277 295 A HN 1.336 nan 8.150 nan 0.000 0.425 296 T N 1.950 116.508 114.554 0.006 0.000 0.545 296 T HA -0.068 4.282 4.350 0.000 0.000 0.773 296 T C -0.101 174.606 174.700 0.012 0.000 0.992 296 T CA 0.299 62.408 62.100 0.015 0.000 4.074 296 T CB -0.810 68.071 68.868 0.022 0.000 2.301 296 T HN 1.588 nan 8.240 nan 0.000 0.398 297 Q N 0.258 120.064 119.800 0.011 0.000 2.480 297 Q HA -0.257 4.083 4.340 0.000 0.000 0.265 297 Q C 1.286 177.286 176.000 0.000 0.000 1.072 297 Q CA 1.642 57.450 55.803 0.008 0.000 1.018 297 Q CB -1.541 27.207 28.738 0.016 0.000 1.433 297 Q HN 0.850 nan 8.270 nan 0.000 0.513 298 M N -0.473 119.124 119.600 -0.004 0.000 2.156 298 M HA -0.049 4.431 4.480 0.000 0.000 0.264 298 M C 1.231 177.519 176.300 -0.019 0.000 1.067 298 M CA 1.401 56.696 55.300 -0.008 0.000 1.131 298 M CB 0.254 32.850 32.600 -0.006 0.000 1.368 298 M HN 0.201 nan 8.290 nan 0.000 0.416 299 L N -0.243 120.963 121.223 -0.028 0.000 2.913 299 L HA 0.165 4.505 4.340 0.000 0.000 0.283 299 L C 1.010 177.841 176.870 -0.065 0.000 1.336 299 L CA -0.306 54.503 54.840 -0.051 0.000 0.815 299 L CB 0.482 42.508 42.059 -0.055 0.000 1.188 299 L HN 0.092 nan 8.230 nan 0.000 0.551 300 E N 0.942 121.115 120.200 -0.045 0.000 2.118 300 E HA -0.228 4.122 4.350 0.000 0.000 0.195 300 E C 2.088 178.635 176.600 -0.088 0.000 0.992 300 E CA 2.002 58.371 56.400 -0.051 0.000 0.804 300 E CB 0.278 29.983 29.700 0.008 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.544 115.143 115.700 -0.022 0.000 2.474 301 S HA -0.083 4.387 4.470 0.000 0.000 0.235 301 S C 1.820 176.394 174.600 -0.043 0.000 0.997 301 S CA 0.810 59.045 58.200 0.058 0.000 0.949 301 S CB -0.178 63.065 63.200 0.072 0.000 0.766 301 S HN 0.285 nan 8.310 nan 0.000 0.517 302 M N 1.473 120.995 119.600 -0.128 0.000 2.618 302 M HA 0.052 4.532 4.480 0.000 0.000 0.240 302 M C 1.382 177.605 176.300 -0.128 0.000 1.123 302 M CA 0.514 55.746 55.300 -0.113 0.000 1.060 302 M CB -0.474 32.050 32.600 -0.126 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.272 114.036 114.554 -0.410 0.000 2.833 303 T HA -0.141 4.209 4.350 0.000 0.000 0.269 303 T C 0.841 175.213 174.700 -0.547 0.000 1.054 303 T CA 1.409 63.137 62.100 -0.621 0.000 1.135 303 T CB -0.161 68.070 68.868 -1.062 0.000 0.869 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.041 120.414 120.300 0.122 0.000 2.432 304 Y HA 0.448 4.998 4.550 0.000 0.000 0.252 304 Y C 0.623 176.685 175.900 0.271 0.000 1.097 304 Y CA -1.219 56.971 58.100 0.150 0.000 1.250 304 Y CB -0.115 38.388 38.460 0.072 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.619 121.486 118.700 0.279 0.000 2.292 305 N HA 0.217 4.957 4.740 0.000 0.000 0.303 305 N C -2.261 173.039 175.510 -0.351 0.000 1.140 305 N CA -2.042 51.054 53.050 0.078 0.000 0.788 305 N CB 2.096 40.602 38.487 0.030 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.069 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.819 177.300 -0.390 0.000 1.150 306 P CA 1.254 63.856 63.100 -0.831 0.000 0.800 306 P CB 0.560 31.936 31.700 -0.540 0.000 0.787 307 R N -0.216 120.110 120.500 -0.289 0.000 2.744 307 R HA 0.485 4.825 4.340 0.000 0.000 0.279 307 R C -2.541 173.571 176.300 -0.313 0.000 0.977 307 R CA -2.207 53.709 56.100 -0.307 0.000 0.906 307 R CB 2.061 32.271 30.300 -0.151 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.496 176.705 177.300 -0.165 0.000 1.258 308 P CA -0.453 62.467 63.100 -0.299 0.000 0.811 308 P CB 0.919 32.380 31.700 -0.398 0.000 1.063 309 T N -0.500 113.995 114.554 -0.098 0.000 2.813 309 T HA 0.155 4.505 4.350 0.000 0.000 0.297 309 T C 1.505 176.181 174.700 -0.040 0.000 1.036 309 T CA -0.531 61.538 62.100 -0.052 0.000 1.044 309 T CB 0.434 69.287 68.868 -0.025 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.498 121.987 120.500 -0.017 0.000 2.081 310 R HA -0.002 4.338 4.340 0.000 0.000 0.235 310 R C 2.721 179.023 176.300 0.003 0.000 1.131 310 R CA 1.588 57.687 56.100 -0.001 0.000 0.960 310 R CB -1.853 28.453 30.300 0.008 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.335 124.155 122.820 0.001 0.000 1.933 311 A HA -0.176 4.144 4.320 0.000 0.000 0.218 311 A C 2.077 179.661 177.584 -0.000 0.000 1.175 311 A CA 1.483 53.523 52.037 0.005 0.000 0.628 311 A CB -0.317 18.686 19.000 0.005 0.000 0.814 311 A HN 0.379 nan 8.150 nan 0.000 0.444 312 E N -0.540 119.651 120.200 -0.014 0.000 2.047 312 E HA -0.109 4.241 4.350 0.000 0.000 0.191 312 E C 1.986 178.574 176.600 -0.020 0.000 0.987 312 E CA 1.244 57.631 56.400 -0.023 0.000 0.799 312 E CB -0.235 29.437 29.700 -0.046 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.915 120.818 119.914 -0.017 0.000 2.295 313 V HA -0.281 3.839 4.120 0.000 0.000 0.246 313 V C 2.458 178.557 176.094 0.008 0.000 1.049 313 V CA 1.973 64.276 62.300 0.004 0.000 1.024 313 V CB -0.535 31.303 31.823 0.026 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.078 115.632 115.700 0.017 0.000 2.383 314 S HA -0.289 4.181 4.470 0.000 0.000 0.229 314 S C 1.867 176.478 174.600 0.018 0.000 1.030 314 S CA 2.187 60.405 58.200 0.031 0.000 1.002 314 S CB -0.494 62.731 63.200 0.042 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.378 120.782 120.400 0.008 0.000 2.097 315 D HA -0.083 4.557 4.640 0.000 0.000 0.195 315 D C 1.901 178.189 176.300 -0.020 0.000 0.989 315 D CA 1.514 55.515 54.000 0.002 0.000 0.827 315 D CB -0.329 40.471 40.800 0.001 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.737 120.633 119.914 -0.029 0.000 2.343 316 V HA -0.198 3.922 4.120 0.000 0.000 0.247 316 V C 2.574 178.602 176.094 -0.111 0.000 1.051 316 V CA 1.725 63.997 62.300 -0.048 0.000 1.036 316 V CB -0.990 30.817 31.823 -0.028 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.544 123.276 122.820 -0.147 0.000 1.877 317 A HA -0.221 4.099 4.320 0.000 0.000 0.216 317 A C 2.101 179.374 177.584 -0.518 0.000 1.186 317 A CA 1.965 53.793 52.037 -0.348 0.000 0.620 317 A CB -0.674 18.175 19.000 -0.252 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.422 119.032 118.700 -0.150 0.000 2.223 318 N HA -0.114 4.626 4.740 0.000 0.000 0.185 318 N C 1.879 177.408 175.510 0.031 0.000 1.016 318 N CA 1.359 54.447 53.050 0.063 0.000 0.863 318 N CB -0.443 38.126 38.487 0.137 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.924 123.728 122.820 -0.027 0.000 1.933 319 A HA -0.078 4.242 4.320 0.000 0.000 0.218 319 A C 2.526 180.109 177.584 -0.001 0.000 1.175 319 A CA 1.186 53.220 52.037 -0.004 0.000 0.628 319 A CB -0.669 18.321 19.000 -0.016 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.973 118.892 119.914 -0.083 0.000 2.343 320 V HA -0.222 3.898 4.120 0.000 0.000 0.247 320 V C 2.311 178.454 176.094 0.081 0.000 1.051 320 V CA 1.906 64.169 62.300 -0.062 0.000 1.036 320 V CB -1.066 30.645 31.823 -0.187 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.911 120.912 119.950 0.086 0.000 2.171 321 F HA -0.115 4.412 4.527 0.000 0.000 0.300 321 F C 2.232 178.078 175.800 0.076 0.000 1.090 321 F CA 1.068 59.119 58.000 0.085 0.000 1.293 321 F CB -1.397 37.632 39.000 0.048 0.000 1.013 321 F HN 0.254 nan 8.300 nan 0.000 0.486 322 N N -0.722 118.119 118.700 0.234 0.000 2.289 322 N HA -0.033 4.707 4.740 0.000 0.000 0.184 322 N C 1.450 177.070 175.510 0.183 0.000 1.016 322 N CA 0.809 53.946 53.050 0.145 0.000 0.872 322 N CB -0.165 38.380 38.487 0.096 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.149 108.809 108.800 0.264 0.000 2.154 323 G HA2 -0.173 3.787 3.960 0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 0.000 0.000 0.186 323 G C -0.003 174.991 174.900 0.157 0.000 1.000 323 G CA -0.068 45.243 45.100 0.352 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.059 122.935 122.820 0.093 0.000 2.477 324 A HA 0.564 4.884 4.320 0.000 0.000 0.246 324 A C 1.085 178.680 177.584 0.017 0.000 1.078 324 A CA 1.043 53.104 52.037 0.041 0.000 0.770 324 A CB 0.219 19.233 19.000 0.023 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.350 120.754 120.400 0.006 0.000 2.117 325 D HA -0.021 4.619 4.640 0.000 0.000 0.197 325 D C 0.131 176.435 176.300 0.007 0.000 0.987 325 D CA 1.622 55.623 54.000 0.002 0.000 0.829 325 D CB -0.007 40.794 40.800 0.003 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.042 119.261 119.300 0.004 0.000 2.712 326 C HA 0.688 5.148 4.460 0.000 0.000 0.308 326 C C -0.192 174.796 174.990 -0.003 0.000 1.201 326 C CA -1.222 57.799 59.018 0.006 0.000 1.554 326 C CB 1.481 29.229 27.740 0.013 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.689 120.605 119.914 0.003 0.000 2.919 327 V HA 0.834 4.954 4.120 0.000 0.000 0.316 327 V C -0.575 175.526 176.094 0.012 0.000 1.077 327 V CA -0.690 61.610 62.300 -0.000 0.000 0.977 327 V CB 1.774 33.594 31.823 -0.004 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.864 122.469 119.600 0.009 0.000 2.518 328 M HA 0.743 5.223 4.480 0.000 0.000 0.300 328 M C -2.122 174.195 176.300 0.028 0.000 1.175 328 M CA -0.627 54.688 55.300 0.025 0.000 0.890 328 M CB 2.247 34.854 32.600 0.011 0.000 1.710 328 M HN 0.744 nan 8.290 nan 0.000 0.453 329 L N 2.443 123.692 121.223 0.043 0.000 2.362 329 L HA 0.550 4.890 4.340 0.000 0.000 0.275 329 L C -0.197 176.701 176.870 0.047 0.000 0.998 329 L CA -0.284 54.577 54.840 0.036 0.000 0.820 329 L CB 2.184 44.264 42.059 0.034 0.000 1.270 329 L HN 0.852 nan 8.230 nan 0.000 0.415 330 S N 1.065 116.784 115.700 0.033 0.000 3.026 330 S HA 0.152 4.622 4.470 0.000 0.000 0.169 330 S C 1.570 176.183 174.600 0.021 0.000 0.680 330 S CA 0.470 58.696 58.200 0.043 0.000 0.826 330 S CB -0.094 63.133 63.200 0.044 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.240 110.039 108.800 -0.002 0.000 2.422 331 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 331 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 331 G C 1.037 175.904 174.900 -0.055 0.000 1.140 331 G CA 0.877 45.959 45.100 -0.030 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.249 120.412 120.200 -0.060 0.000 2.160 332 E HA -0.095 4.255 4.350 0.000 0.000 0.195 332 E C 2.715 179.297 176.600 -0.031 0.000 0.991 332 E CA 1.751 58.107 56.400 -0.074 0.000 0.810 332 E CB -0.230 29.437 29.700 -0.056 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -2.842 111.710 114.554 -0.004 0.000 3.023 333 T HA 0.357 4.707 4.350 0.000 0.000 0.249 333 T C 1.974 176.685 174.700 0.018 0.000 1.050 333 T CA 0.266 62.376 62.100 0.015 0.000 1.088 333 T CB 0.117 69.007 68.868 0.036 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.320 126.149 122.820 0.015 0.000 1.873 334 A HA 0.041 4.361 4.320 0.000 0.000 0.215 334 A C 2.188 179.769 177.584 -0.005 0.000 1.186 334 A CA 1.552 53.599 52.037 0.016 0.000 0.616 334 A CB -0.342 18.661 19.000 0.006 0.000 0.823 334 A HN 0.725 nan 8.150 nan 0.000 0.442 335 K N -1.270 119.114 120.400 -0.027 0.000 2.477 335 K HA 0.308 4.628 4.320 0.000 0.000 0.208 335 K C 0.682 177.258 176.600 -0.041 0.000 1.117 335 K CA 0.244 56.511 56.287 -0.032 0.000 1.039 335 K CB 0.153 32.630 32.500 -0.037 0.000 0.937 335 K HN 0.248 nan 8.250 nan 0.000 0.570 336 G N 1.506 110.271 108.800 -0.058 0.000 2.606 336 G HA2 0.072 4.032 3.960 0.000 0.000 0.252 336 G HA3 0.072 4.032 3.960 0.000 0.000 0.252 336 G C 0.170 175.009 174.900 -0.101 0.000 1.206 336 G CA -0.538 44.509 45.100 -0.088 0.000 0.861 336 G HN 0.064 nan 8.290 nan 0.000 0.561 337 K N -0.410 119.893 120.400 -0.162 0.000 2.097 337 K HA -0.056 4.264 4.320 0.000 0.000 0.205 337 K C -0.148 176.127 176.600 -0.542 0.000 1.050 337 K CA 1.223 57.267 56.287 -0.404 0.000 0.938 337 K CB -0.020 32.115 32.500 -0.609 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.480 119.809 120.300 -0.018 0.000 2.562 338 Y HA 0.212 4.762 4.550 0.000 0.000 0.363 338 Y C -2.113 173.786 175.900 -0.001 0.000 0.991 338 Y CA -2.165 55.934 58.100 -0.002 0.000 1.121 338 Y CB 1.043 39.505 38.460 0.003 0.000 1.159 338 Y HN 0.035 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.469 177.300 0.079 0.000 1.157 339 P CA 1.552 64.691 63.100 0.064 0.000 0.863 339 P CB 0.508 32.229 31.700 0.034 0.000 0.787 340 N N -0.140 118.609 118.700 0.082 0.000 2.120 340 N HA -0.148 4.592 4.740 0.000 0.000 0.188 340 N C 1.620 177.185 175.510 0.092 0.000 1.024 340 N CA 1.293 54.389 53.050 0.076 0.000 0.852 340 N CB -0.672 37.855 38.487 0.065 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.697 120.973 120.200 0.128 0.000 2.110 341 E HA -0.074 4.276 4.350 0.000 0.000 0.193 341 E C 1.994 178.693 176.600 0.164 0.000 0.988 341 E CA 0.308 56.792 56.400 0.140 0.000 0.804 341 E CB -0.423 29.363 29.700 0.142 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.007 119.998 119.914 0.130 0.000 2.343 342 V HA -0.218 3.902 4.120 0.000 0.000 0.247 342 V C 2.001 178.160 176.094 0.108 0.000 1.051 342 V CA 1.417 63.777 62.300 0.100 0.000 1.036 342 V CB -0.095 31.757 31.823 0.048 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.322 119.643 119.914 0.085 0.000 2.343 343 V HA -0.314 3.806 4.120 0.000 0.000 0.247 343 V C 2.448 178.583 176.094 0.068 0.000 1.051 343 V CA 2.466 64.807 62.300 0.069 0.000 1.036 343 V CB -0.708 31.149 31.823 0.057 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.544 118.296 119.800 0.067 0.000 2.124 344 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 344 Q C 2.181 178.185 176.000 0.007 0.000 0.977 344 Q CA 2.030 57.847 55.803 0.024 0.000 0.850 344 Q CB -0.230 28.509 28.738 0.002 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.126 120.419 120.300 -0.012 0.000 2.181 345 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 345 Y C 2.266 178.153 175.900 -0.021 0.000 1.146 345 Y CA 1.538 59.625 58.100 -0.021 0.000 1.164 345 Y CB -0.044 38.400 38.460 -0.027 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.018 118.676 119.600 0.156 0.000 2.117 346 M HA -0.199 4.281 4.480 0.000 0.000 0.262 346 M C 2.287 178.609 176.300 0.036 0.000 1.065 346 M CA 1.855 57.203 55.300 0.080 0.000 1.114 346 M CB -0.148 32.485 32.600 0.055 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.291 123.126 122.820 0.024 0.000 1.902 347 A HA -0.220 4.100 4.320 0.000 0.000 0.217 347 A C 2.138 179.709 177.584 -0.022 0.000 1.181 347 A CA 1.928 53.966 52.037 0.001 0.000 0.623 347 A CB -0.775 18.228 19.000 0.004 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.218 120.259 120.500 -0.039 0.000 2.081 348 R HA -0.072 4.268 4.340 0.000 0.000 0.235 348 R C 1.894 178.166 176.300 -0.046 0.000 1.131 348 R CA 1.760 57.819 56.100 -0.068 0.000 0.960 348 R CB -0.407 29.805 30.300 -0.146 0.000 0.856 348 R HN 0.532 nan 8.270 nan 0.000 0.436 349 I N 0.192 120.754 120.570 -0.013 0.000 2.286 349 I HA -0.340 3.830 4.170 0.000 0.000 0.248 349 I C 2.457 178.541 176.117 -0.054 0.000 1.115 349 I CA 0.918 62.211 61.300 -0.012 0.000 1.392 349 I CB -0.271 37.742 38.000 0.022 0.000 1.065 349 I HN 0.323 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.368 119.300 -0.053 0.000 2.429 350 C HA -0.130 4.330 4.460 0.000 0.000 0.277 350 C C 2.682 177.625 174.990 -0.078 0.000 1.262 350 C CA 0.373 59.346 59.018 -0.074 0.000 1.733 350 C CB -0.827 26.883 27.740 -0.050 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.283 122.466 121.223 -0.066 0.000 2.056 351 L HA -0.078 4.263 4.340 0.000 0.000 0.207 351 L C 2.474 179.311 176.870 -0.055 0.000 1.078 351 L CA 1.987 56.783 54.840 -0.074 0.000 0.749 351 L CB -1.085 40.935 42.059 -0.065 0.000 0.901 351 L HN 0.306 nan 8.230 nan 0.000 0.433 352 E N -0.351 119.825 120.200 -0.040 0.000 2.077 352 E HA -0.159 4.191 4.350 0.000 0.000 0.193 352 E C 2.140 178.753 176.600 0.022 0.000 0.989 352 E CA 1.495 57.889 56.400 -0.009 0.000 0.800 352 E CB -0.281 29.415 29.700 -0.007 0.000 0.746 352 E HN 0.437 nan 8.360 nan 0.000 0.452 353 A N 0.461 123.258 122.820 -0.038 0.000 1.972 353 A HA -0.228 4.092 4.320 0.000 0.000 0.219 353 A C 2.211 179.852 177.584 0.096 0.000 1.169 353 A CA 1.680 53.673 52.037 -0.074 0.000 0.635 353 A CB -0.641 18.065 19.000 -0.490 0.000 0.810 353 A HN 0.420 nan 8.150 nan 0.000 0.446 354 Q N -0.135 119.678 119.800 0.020 0.000 2.124 354 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 354 Q C 2.173 178.223 176.000 0.083 0.000 0.977 354 Q CA 1.699 57.523 55.803 0.034 0.000 0.850 354 Q CB -0.106 28.585 28.738 -0.077 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.365 116.111 115.700 0.076 0.000 2.368 355 S HA -0.137 4.333 4.470 0.000 0.000 0.225 355 S C 1.919 176.620 174.600 0.168 0.000 1.030 355 S CA 1.048 59.306 58.200 0.098 0.000 0.999 355 S CB -0.251 62.993 63.200 0.073 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.577 123.535 122.820 0.231 0.000 2.121 356 A HA 0.167 4.487 4.320 0.000 0.000 0.218 356 A C 0.877 178.666 177.584 0.341 0.000 1.154 356 A CA 0.331 52.538 52.037 0.283 0.000 0.679 356 A CB -0.393 18.810 19.000 0.338 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.800 122.233 121.223 0.349 0.000 2.455 357 L HA 0.155 4.495 4.340 0.000 0.000 0.272 357 L C 0.074 177.090 176.870 0.244 0.000 1.174 357 L CA -0.017 55.017 54.840 0.323 0.000 0.869 357 L CB 0.198 42.453 42.059 0.327 0.000 1.130 357 L HN 0.223 nan 8.230 nan 0.000 0.474 358 N N 3.096 121.874 118.700 0.131 0.000 2.602 358 N HA 0.072 4.812 4.740 0.000 0.000 0.238 358 N C 0.606 176.245 175.510 0.215 0.000 1.084 358 N CA 0.005 53.089 53.050 0.057 0.000 0.952 358 N CB 0.595 38.911 38.487 -0.285 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.205 121.582 120.200 0.295 0.000 2.153 359 E HA -0.197 4.153 4.350 0.000 0.000 0.194 359 E C 0.842 177.667 176.600 0.375 0.000 0.988 359 E CA 1.102 57.720 56.400 0.363 0.000 0.811 359 E CB -0.064 29.858 29.700 0.369 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.353 120.727 120.300 0.122 0.000 2.163 360 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 360 Y C 2.062 177.960 175.900 -0.003 0.000 1.136 360 Y CA 1.113 59.121 58.100 -0.153 0.000 1.147 360 Y CB -0.285 38.031 38.460 -0.241 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.234 119.684 119.914 0.006 0.000 2.343 361 V HA -0.309 3.811 4.120 0.000 0.000 0.247 361 V C 2.236 178.307 176.094 -0.039 0.000 1.051 361 V CA 2.099 64.343 62.300 -0.094 0.000 1.036 361 V CB -0.900 30.870 31.823 -0.088 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.505 119.418 119.950 -0.045 0.000 2.126 362 F HA -0.271 4.256 4.527 0.000 0.000 0.299 362 F C 2.216 178.037 175.800 0.036 0.000 1.096 362 F CA 1.911 59.913 58.000 0.003 0.000 1.255 362 F CB -0.176 38.862 39.000 0.064 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.540 121.563 119.950 0.122 0.000 2.102 363 F HA -0.242 4.285 4.527 0.000 0.000 0.298 363 F C 2.164 177.960 175.800 -0.007 0.000 1.105 363 F CA 1.782 59.816 58.000 0.057 0.000 1.239 363 F CB -1.072 37.917 39.000 -0.017 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.333 118.733 118.700 -0.499 0.000 2.166 364 N HA -0.146 4.594 4.740 0.000 0.000 0.186 364 N C 2.022 177.365 175.510 -0.279 0.000 1.019 364 N CA 1.578 54.296 53.050 -0.554 0.000 0.856 364 N CB -0.623 37.556 38.487 -0.513 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.205 116.809 115.700 -0.159 0.000 2.368 365 S HA -0.004 4.466 4.470 0.000 0.000 0.225 365 S C 2.140 176.708 174.600 -0.053 0.000 1.030 365 S CA 0.597 58.736 58.200 -0.101 0.000 0.999 365 S CB -0.151 62.987 63.200 -0.103 0.000 0.844 365 S HN 0.227 nan 8.310 nan 0.000 0.459 366 I N 1.525 122.099 120.570 0.006 0.000 2.226 366 I HA -0.190 3.980 4.170 0.000 0.000 0.245 366 I C 2.475 178.594 176.117 0.002 0.000 1.100 366 I CA 1.196 62.501 61.300 0.009 0.000 1.374 366 I CB -0.165 37.836 38.000 0.001 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.113 121.515 120.400 0.005 0.000 2.057 367 K HA -0.197 4.123 4.320 0.000 0.000 0.207 367 K C 2.019 178.605 176.600 -0.023 0.000 1.049 367 K CA 1.316 57.627 56.287 0.040 0.000 0.931 367 K CB 0.070 32.435 32.500 -0.224 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.484 120.840 120.400 -0.074 0.000 2.209 368 K HA -0.124 4.196 4.320 0.000 0.000 0.204 368 K C 1.933 178.517 176.600 -0.027 0.000 1.048 368 K CA 0.982 57.233 56.287 -0.060 0.000 0.940 368 K CB -0.087 32.369 32.500 -0.075 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.312 122.527 121.223 -0.013 0.000 2.554 369 L HA -0.031 4.309 4.340 0.000 0.000 0.226 369 L C 0.574 177.463 176.870 0.031 0.000 1.137 369 L CA 0.177 55.019 54.840 0.003 0.000 0.863 369 L CB -0.034 42.022 42.059 -0.005 0.000 0.985 369 L HN 0.064 nan 8.230 nan 0.000 0.451 370 Q N 0.035 119.863 119.800 0.048 0.000 2.288 370 Q HA 0.115 4.455 4.340 0.000 0.000 0.254 370 Q C -0.428 175.625 176.000 0.087 0.000 0.932 370 Q CA -0.096 55.757 55.803 0.083 0.000 0.902 370 Q CB 0.923 29.732 28.738 0.119 0.000 1.203 370 Q HN 0.245 nan 8.270 nan 0.000 0.415 371 H N 1.179 120.256 119.070 0.011 0.000 2.582 371 H HA 0.363 4.919 4.556 0.000 0.000 0.345 371 H C -0.874 174.455 175.328 0.002 0.000 1.104 371 H CA -0.441 55.608 56.048 0.002 0.000 1.390 371 H CB 0.556 30.317 29.762 -0.001 0.000 1.461 371 H HN 0.315 nan 8.280 nan 0.000 0.551 372 I N 6.691 126.816 120.570 -0.740 0.000 2.404 372 I HA 0.268 4.439 4.170 0.000 0.000 0.293 372 I C -1.955 173.721 176.117 -0.735 0.000 0.992 372 I CA -3.101 57.875 61.300 -0.539 0.000 1.149 372 I CB 1.114 38.960 38.000 -0.257 0.000 1.315 372 I HN 0.728 nan 8.210 nan 0.000 0.446 373 P HA 0.444 nan 4.420 nan 0.000 0.277 373 P C -0.274 177.030 177.300 0.007 0.000 1.271 373 P CA -0.354 62.670 63.100 -0.126 0.000 0.795 373 P CB 1.405 33.084 31.700 -0.035 0.000 1.101 374 M N -0.618 119.003 119.600 0.034 0.000 3.184 374 M HA 0.207 4.688 4.480 0.000 0.000 0.187 374 M C 0.385 176.707 176.300 0.036 0.000 1.866 374 M CA 0.229 55.582 55.300 0.088 0.000 1.505 374 M CB -0.066 32.580 32.600 0.078 0.000 1.032 374 M HN 0.530 nan 8.290 nan 0.000 0.597 375 S N -0.574 115.128 115.700 0.003 0.000 2.578 375 S HA 0.623 5.093 4.470 0.000 0.000 0.285 375 S C -0.013 174.555 174.600 -0.054 0.000 1.126 375 S CA -0.332 57.841 58.200 -0.046 0.000 0.878 375 S CB 1.185 64.348 63.200 -0.061 0.000 1.091 375 S HN 0.441 nan 8.310 nan 0.000 0.450 376 A N 2.369 125.134 122.820 -0.092 0.000 1.892 376 A HA -0.154 4.166 4.320 0.000 0.000 0.218 376 A C 1.883 179.475 177.584 0.013 0.000 1.188 376 A CA 2.379 54.395 52.037 -0.035 0.000 0.631 376 A CB -1.279 17.714 19.000 -0.011 0.000 0.822 376 A HN 1.041 nan 8.150 nan 0.000 0.447 377 D N -0.261 120.132 120.400 -0.011 0.000 2.144 377 D HA -0.219 4.421 4.640 0.000 0.000 0.199 377 D C 1.711 178.038 176.300 0.044 0.000 0.984 377 D CA 1.502 55.552 54.000 0.082 0.000 0.834 377 D CB -0.772 40.106 40.800 0.130 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.916 121.132 120.200 0.026 0.000 2.077 378 E HA -0.104 4.247 4.350 0.000 0.000 0.193 378 E C 2.143 178.730 176.600 -0.021 0.000 0.989 378 E CA 1.265 57.694 56.400 0.049 0.000 0.800 378 E CB -0.174 29.577 29.700 0.085 0.000 0.746 378 E HN 0.292 nan 8.360 nan 0.000 0.452 379 A N 0.236 123.039 122.820 -0.028 0.000 1.933 379 A HA -0.129 4.191 4.320 0.000 0.000 0.218 379 A C 2.402 179.945 177.584 -0.067 0.000 1.175 379 A CA 1.350 53.352 52.037 -0.057 0.000 0.628 379 A CB -0.625 18.355 19.000 -0.033 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.813 119.081 119.914 -0.034 0.000 2.295 380 V HA -0.320 3.800 4.120 0.000 0.000 0.246 380 V C 2.667 178.726 176.094 -0.059 0.000 1.049 380 V CA 2.156 64.436 62.300 -0.034 0.000 1.024 380 V CB -0.880 30.943 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.457 118.809 119.300 -0.057 0.000 2.453 381 C HA -0.125 4.335 4.460 0.000 0.000 0.277 381 C C 3.282 178.159 174.990 -0.189 0.000 1.262 381 C CA 1.429 60.407 59.018 -0.067 0.000 1.718 381 C CB -0.981 26.776 27.740 0.029 0.000 2.031 381 C HN 0.705 nan 8.230 nan 0.000 0.480 382 S N 1.591 117.042 115.700 -0.415 0.000 2.356 382 S HA -0.175 4.295 4.470 0.000 0.000 0.223 382 S C 2.084 176.624 174.600 -0.100 0.000 1.032 382 S CA 2.440 60.300 58.200 -0.567 0.000 1.005 382 S CB -0.666 62.064 63.200 -0.783 0.000 0.867 382 S HN 0.723 nan 8.310 nan 0.000 0.449 383 S N 1.679 117.332 115.700 -0.078 0.000 2.399 383 S HA 0.082 4.552 4.470 0.000 0.000 0.231 383 S C 2.115 176.704 174.600 -0.018 0.000 1.022 383 S CA 1.206 59.405 58.200 -0.002 0.000 0.983 383 S CB -0.990 62.198 63.200 -0.020 0.000 0.803 383 S HN 0.829 nan 8.310 nan 0.000 0.480 384 A N 1.246 124.030 122.820 -0.061 0.000 1.933 384 A HA 0.079 4.399 4.320 0.000 0.000 0.218 384 A C 2.408 179.935 177.584 -0.095 0.000 1.175 384 A CA 1.629 53.622 52.037 -0.073 0.000 0.628 384 A CB -1.083 17.870 19.000 -0.078 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.228 121.063 119.914 -0.131 0.000 2.407 385 V HA -0.269 3.851 4.120 0.000 0.000 0.248 385 V C 2.474 178.430 176.094 -0.230 0.000 1.055 385 V CA 2.067 64.218 62.300 -0.248 0.000 1.049 385 V CB -0.990 30.610 31.823 -0.371 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.014 118.671 118.700 -0.071 0.000 2.166 386 N HA -0.177 4.563 4.740 0.000 0.000 0.186 386 N C 1.944 177.534 175.510 0.133 0.000 1.019 386 N CA 1.712 54.876 53.050 0.190 0.000 0.856 386 N CB 0.037 38.727 38.487 0.339 0.000 0.993 386 N HN 0.426 nan 8.380 nan 0.000 0.426 387 S N 0.051 115.768 115.700 0.029 0.000 2.382 387 S HA -0.062 4.408 4.470 0.000 0.000 0.228 387 S C 2.062 176.637 174.600 -0.042 0.000 1.027 387 S CA 0.765 58.955 58.200 -0.017 0.000 0.991 387 S CB -0.107 63.057 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.388 120.247 119.914 -0.091 0.000 2.295 388 V HA -0.187 3.933 4.120 0.000 0.000 0.246 388 V C 1.883 177.890 176.094 -0.145 0.000 1.049 388 V CA 1.672 63.876 62.300 -0.161 0.000 1.024 388 V CB -0.836 30.812 31.823 -0.292 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.598 120.888 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 389 Y C 2.577 178.493 175.900 0.026 0.000 1.146 389 Y CA 1.695 59.816 58.100 0.035 0.000 1.164 389 Y CB -0.366 38.189 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.761 119.540 120.200 0.169 0.000 2.110 390 E HA -0.166 4.184 4.350 0.000 0.000 0.193 390 E C 1.985 178.615 176.600 0.051 0.000 0.988 390 E CA 1.829 58.286 56.400 0.096 0.000 0.804 390 E CB -0.117 29.627 29.700 0.072 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.280 112.288 114.554 0.023 0.000 3.081 391 T HA 0.140 4.490 4.350 0.000 0.000 0.250 391 T C 0.562 175.347 174.700 0.142 0.000 1.100 391 T CA -0.097 62.031 62.100 0.047 0.000 1.038 391 T CB 0.041 68.846 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.950 121.397 120.400 0.080 0.000 3.096 392 K HA -0.108 4.212 4.320 0.000 0.000 0.266 392 K C 0.176 176.818 176.600 0.068 0.000 1.043 392 K CA 0.038 56.360 56.287 0.059 0.000 0.758 392 K CB -2.039 30.502 32.500 0.068 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.169 124.020 122.820 0.052 0.000 2.477 393 A HA 0.067 4.387 4.320 0.000 0.000 0.246 393 A C 1.025 178.600 177.584 -0.014 0.000 1.078 393 A CA 0.128 52.203 52.037 0.063 0.000 0.770 393 A CB 0.325 19.345 19.000 0.034 0.000 1.011 393 A HN 0.333 nan 8.150 nan 0.000 0.494 394 K N 0.793 121.194 120.400 0.002 0.000 2.374 394 K HA 0.380 4.700 4.320 0.000 0.000 0.196 394 K C 0.297 176.859 176.600 -0.064 0.000 1.023 394 K CA 0.937 57.208 56.287 -0.027 0.000 1.103 394 K CB 0.276 32.779 32.500 0.006 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.669 122.820 -0.050 0.000 2.599 395 A HA 0.740 5.060 4.320 0.000 0.000 0.290 395 A C -1.730 175.824 177.584 -0.050 0.000 1.101 395 A CA -0.707 51.291 52.037 -0.064 0.000 0.674 395 A CB 1.526 20.542 19.000 0.026 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.758 120.326 119.600 -0.052 0.000 2.446 396 M HA 0.604 5.084 4.480 0.000 0.000 0.294 396 M C -1.854 174.442 176.300 -0.006 0.000 1.158 396 M CA -0.590 54.685 55.300 -0.041 0.000 0.899 396 M CB 2.458 35.012 32.600 -0.075 0.000 1.687 396 M HN 0.514 nan 8.290 nan 0.000 0.455 397 V N 3.907 123.825 119.914 0.007 0.000 2.588 397 V HA 0.730 4.850 4.120 0.000 0.000 0.304 397 V C -0.946 175.161 176.094 0.022 0.000 1.042 397 V CA -0.725 61.589 62.300 0.023 0.000 0.877 397 V CB 1.969 33.817 31.823 0.043 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.017 123.942 119.914 0.018 0.000 2.823 398 V HA 0.616 4.736 4.120 0.000 0.000 0.312 398 V C -0.878 175.230 176.094 0.023 0.000 1.072 398 V CA -0.986 61.330 62.300 0.027 0.000 0.937 398 V CB 1.980 33.815 31.823 0.020 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.884 124.131 121.223 0.040 0.000 2.257 399 L HA 0.699 5.039 4.340 0.000 0.000 0.290 399 L C 0.313 177.195 176.870 0.021 0.000 1.044 399 L CA 0.606 55.452 54.840 0.009 0.000 0.810 399 L CB 1.120 43.176 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.618 118.328 115.700 0.017 0.000 2.614 400 S HA 0.490 4.960 4.470 0.000 0.000 0.288 400 S C 0.441 175.063 174.600 0.037 0.000 1.137 400 S CA -0.705 57.513 58.200 0.030 0.000 0.992 400 S CB 0.708 63.930 63.200 0.036 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.249 120.973 118.700 0.040 0.000 2.349 401 N HA -0.050 4.690 4.740 0.000 0.000 0.180 401 N C 1.907 177.449 175.510 0.053 0.000 1.024 401 N CA 1.581 54.663 53.050 0.054 0.000 0.869 401 N CB -0.720 37.796 38.487 0.048 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.066 112.514 114.554 0.044 0.000 2.995 402 T HA 0.135 4.485 4.350 0.000 0.000 0.269 402 T C 1.555 176.278 174.700 0.039 0.000 1.091 402 T CA 1.496 63.620 62.100 0.040 0.000 1.128 402 T CB -0.149 68.742 68.868 0.037 0.000 0.891 402 T HN 0.371 nan 8.240 nan 0.000 0.492 403 G N 1.188 110.013 108.800 0.041 0.000 2.195 403 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 403 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 403 G C 0.967 175.890 174.900 0.039 0.000 0.984 403 G CA 0.561 45.683 45.100 0.038 0.000 0.633 403 G HN 0.590 nan 8.290 nan 0.000 0.525 404 R N 0.760 121.285 120.500 0.042 0.000 2.080 404 R HA -0.037 4.303 4.340 0.000 0.000 0.236 404 R C 2.797 179.128 176.300 0.053 0.000 1.137 404 R CA 2.226 58.353 56.100 0.045 0.000 0.943 404 R CB -0.426 29.903 30.300 0.047 0.000 0.846 404 R HN 0.415 nan 8.270 nan 0.000 0.431 405 S N 0.165 115.899 115.700 0.057 0.000 2.383 405 S HA -0.170 4.300 4.470 0.000 0.000 0.229 405 S C 1.919 176.552 174.600 0.055 0.000 1.030 405 S CA 1.231 59.468 58.200 0.062 0.000 1.002 405 S CB -0.195 63.041 63.200 0.059 0.000 0.829 405 S HN 0.547 nan 8.310 nan 0.000 0.467 406 A N 1.771 124.618 122.820 0.044 0.000 1.902 406 A HA -0.098 4.222 4.320 0.000 0.000 0.217 406 A C 2.146 179.755 177.584 0.041 0.000 1.181 406 A CA 1.237 53.297 52.037 0.037 0.000 0.623 406 A CB -0.435 18.582 19.000 0.028 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.309 119.216 120.500 0.040 0.000 2.096 407 R HA -0.084 4.256 4.340 0.000 0.000 0.235 407 R C 2.044 178.373 176.300 0.049 0.000 1.127 407 R CA 1.308 57.429 56.100 0.035 0.000 0.968 407 R CB -0.503 29.814 30.300 0.029 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.542 121.809 121.223 0.074 0.000 2.046 408 L HA -0.155 4.185 4.340 0.000 0.000 0.208 408 L C 2.098 179.089 176.870 0.202 0.000 1.077 408 L CA 1.522 56.438 54.840 0.126 0.000 0.747 408 L CB -0.250 41.882 42.059 0.122 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.470 119.531 119.914 0.145 0.000 2.358 409 V HA -0.250 3.870 4.120 0.000 0.000 0.246 409 V C 2.690 178.863 176.094 0.132 0.000 1.047 409 V CA 1.531 63.919 62.300 0.147 0.000 1.035 409 V CB -1.209 30.654 31.823 0.066 0.000 0.658 409 V HN 0.557 nan 8.190 nan 0.000 0.452 410 A N 0.150 123.010 122.820 0.067 0.000 2.019 410 A HA -0.247 4.073 4.320 0.000 0.000 0.219 410 A C 2.307 179.888 177.584 -0.006 0.000 1.164 410 A CA 1.956 54.008 52.037 0.025 0.000 0.644 410 A CB -0.521 18.485 19.000 0.010 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.491 118.900 120.400 -0.014 0.000 2.211 411 K HA -0.176 4.144 4.320 0.000 0.000 0.204 411 K C 0.925 177.367 176.600 -0.263 0.000 1.047 411 K CA 1.580 57.775 56.287 -0.153 0.000 0.935 411 K CB -0.317 32.064 32.500 -0.198 0.000 0.728 411 K HN 0.528 nan 8.250 nan 0.000 0.452 412 Y N 1.137 121.479 120.300 0.070 0.000 2.461 412 Y HA 0.221 4.771 4.550 0.000 0.000 0.277 412 Y C -0.185 175.800 175.900 0.142 0.000 1.182 412 Y CA -0.172 58.038 58.100 0.183 0.000 1.276 412 Y CB 0.420 39.032 38.460 0.253 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.424 120.125 120.500 0.082 0.000 3.146 413 R HA -0.155 4.185 4.340 0.000 0.000 0.250 413 R C -2.981 173.400 176.300 0.134 0.000 0.912 413 R CA 0.186 56.307 56.100 0.034 0.000 0.633 413 R CB -2.072 28.156 30.300 -0.121 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.011 nan 4.420 nan 0.000 0.272 414 P C 0.418 177.672 177.300 -0.077 0.000 1.240 414 P CA -0.156 62.864 63.100 -0.133 0.000 0.791 414 P CB 0.439 32.027 31.700 -0.186 0.000 0.978 415 N N 0.057 118.595 118.700 -0.269 0.000 2.327 415 N HA 0.061 4.801 4.740 0.000 0.000 0.231 415 N C -0.217 175.300 175.510 0.011 0.000 1.130 415 N CA -0.455 52.582 53.050 -0.023 0.000 0.845 415 N CB -1.142 37.400 38.487 0.092 0.000 1.073 415 N HN 0.446 nan 8.380 nan 0.000 0.496 416 C N -2.713 116.530 119.300 -0.096 0.000 3.171 416 C HA 0.751 5.211 4.460 0.000 0.000 0.308 416 C C -3.017 171.658 174.990 -0.525 0.000 1.334 416 C CA -1.957 56.903 59.018 -0.264 0.000 1.473 416 C CB 1.471 29.069 27.740 -0.236 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.836 176.234 177.300 -0.383 0.000 1.209 417 P CA 0.298 62.838 63.100 -0.934 0.000 0.776 417 P CB 0.301 31.243 31.700 -1.262 0.000 0.876 418 I N 1.929 122.372 120.570 -0.213 0.000 2.378 418 I HA 0.261 4.431 4.170 0.000 0.000 0.291 418 I C -0.491 175.610 176.117 -0.028 0.000 0.992 418 I CA -0.783 60.462 61.300 -0.092 0.000 1.154 418 I CB 1.743 39.711 38.000 -0.052 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.818 125.734 119.914 0.004 0.000 2.378 419 V HA 0.244 4.364 4.120 0.000 0.000 0.288 419 V C -0.312 175.772 176.094 -0.017 0.000 1.016 419 V CA -0.638 61.673 62.300 0.020 0.000 0.840 419 V CB 1.516 33.406 31.823 0.113 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.628 125.901 119.300 -0.046 0.000 2.330 420 C HA 0.762 5.222 4.460 0.000 0.000 0.344 420 C C 0.016 174.975 174.990 -0.052 0.000 1.273 420 C CA -0.168 58.831 59.018 -0.032 0.000 1.879 420 C CB 0.431 28.163 27.740 -0.014 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.366 126.259 119.914 -0.035 0.000 2.357 421 V HA 0.558 4.678 4.120 0.000 0.000 0.284 421 V C 0.414 176.502 176.094 -0.011 0.000 1.018 421 V CA 0.020 62.297 62.300 -0.039 0.000 0.841 421 V CB 1.524 33.303 31.823 -0.074 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.134 116.715 114.554 0.045 0.000 2.893 422 T HA 0.400 4.750 4.350 0.000 0.000 0.291 422 T C 0.838 175.633 174.700 0.158 0.000 1.028 422 T CA 0.234 62.391 62.100 0.095 0.000 0.995 422 T CB 1.738 70.674 68.868 0.114 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.314 115.966 114.554 0.162 0.000 3.122 423 T HA 0.394 4.744 4.350 0.000 0.000 0.250 423 T C 0.505 175.442 174.700 0.395 0.000 1.067 423 T CA -0.227 61.997 62.100 0.206 0.000 0.966 423 T CB -0.023 68.946 68.868 0.168 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.223 120.931 120.500 0.346 0.000 2.480 424 R HA 0.610 4.950 4.340 0.000 0.000 0.306 424 R C 0.828 177.201 176.300 0.123 0.000 0.958 424 R CA -0.629 55.611 56.100 0.233 0.000 0.861 424 R CB 1.212 31.582 30.300 0.117 0.000 1.171 424 R HN 0.057 nan 8.270 nan 0.000 0.445 425 L N 1.646 122.795 121.223 -0.125 0.000 2.083 425 L HA -0.219 4.121 4.340 0.000 0.000 0.209 425 L C 2.199 179.001 176.870 -0.113 0.000 1.083 425 L CA 1.500 56.174 54.840 -0.277 0.000 0.752 425 L CB -0.055 41.720 42.059 -0.474 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.655 119.103 119.800 -0.070 0.000 2.170 426 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 426 Q C 1.966 177.958 176.000 -0.013 0.000 0.976 426 Q CA 2.040 57.819 55.803 -0.041 0.000 0.858 426 Q CB 0.060 28.779 28.738 -0.032 0.000 0.907 426 Q HN 0.375 nan 8.270 nan 0.000 0.433 427 T N -0.303 114.258 114.554 0.011 0.000 2.788 427 T HA -0.169 4.181 4.350 0.000 0.000 0.268 427 T C 1.842 176.557 174.700 0.026 0.000 1.044 427 T CA 1.298 63.415 62.100 0.029 0.000 1.139 427 T CB -0.389 68.511 68.868 0.054 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.399 120.713 119.300 0.023 0.000 2.429 428 C HA -0.019 4.441 4.460 0.000 0.000 0.277 428 C C 2.822 177.816 174.990 0.006 0.000 1.262 428 C CA 0.377 59.405 59.018 0.017 0.000 1.733 428 C CB -1.006 26.741 27.740 0.012 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.539 121.034 120.500 -0.009 0.000 2.075 429 R HA -0.132 4.208 4.340 0.000 0.000 0.232 429 R C 2.299 178.604 176.300 0.008 0.000 1.126 429 R CA 1.205 57.302 56.100 -0.006 0.000 0.963 429 R CB -0.424 29.861 30.300 -0.024 0.000 0.858 429 R HN 0.657 nan 8.270 nan 0.000 0.435 430 Q N 0.614 120.419 119.800 0.009 0.000 2.170 430 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 430 Q C 1.967 177.986 176.000 0.031 0.000 0.976 430 Q CA 0.963 56.777 55.803 0.019 0.000 0.858 430 Q CB 0.011 28.758 28.738 0.016 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.770 122.011 121.223 0.029 0.000 2.622 431 L HA -0.073 4.267 4.340 0.000 0.000 0.233 431 L C 1.091 177.984 176.870 0.038 0.000 1.156 431 L CA 0.013 54.872 54.840 0.032 0.000 0.866 431 L CB -0.196 41.880 42.059 0.028 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.675 119.400 118.700 0.041 0.000 2.512 432 N HA -0.082 4.658 4.740 0.000 0.000 0.183 432 N C 1.554 177.099 175.510 0.059 0.000 1.073 432 N CA 0.795 53.875 53.050 0.049 0.000 0.911 432 N CB 0.006 38.521 38.487 0.046 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.025 116.582 120.570 0.061 0.000 3.956 433 I HA 0.242 4.412 4.170 0.000 0.000 0.333 433 I C -0.323 175.821 176.117 0.045 0.000 1.302 433 I CA 0.054 61.393 61.300 0.065 0.000 1.122 433 I CB 0.080 38.134 38.000 0.090 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.082 117.659 114.554 0.039 0.000 2.767 434 T HA 0.334 4.684 4.350 0.000 0.000 0.284 434 T C -0.124 174.593 174.700 0.028 0.000 0.973 434 T CA -0.422 61.694 62.100 0.027 0.000 0.996 434 T CB 1.304 70.187 68.868 0.025 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.854 121.664 119.800 0.016 0.000 2.392 435 Q HA 0.459 4.800 4.340 0.000 0.000 0.262 435 Q C 1.087 177.109 176.000 0.036 0.000 1.003 435 Q CA 0.419 56.235 55.803 0.021 0.000 0.888 435 Q CB -0.135 28.602 28.738 -0.001 0.000 1.260 435 Q HN 0.842 nan 8.270 nan 0.000 0.435 436 G N 0.353 109.197 108.800 0.074 0.000 2.153 436 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 436 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 436 G C -0.369 174.570 174.900 0.065 0.000 0.994 436 G CA 0.103 45.274 45.100 0.118 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.146 119.803 119.914 0.058 0.000 2.656 437 V HA 0.655 4.775 4.120 0.000 0.000 0.307 437 V C -0.058 176.067 176.094 0.053 0.000 1.051 437 V CA -0.781 61.540 62.300 0.036 0.000 0.893 437 V CB 2.005 33.843 31.823 0.025 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.766 121.992 120.200 0.043 0.000 2.222 438 E HA 0.615 4.965 4.350 0.000 0.000 0.267 438 E C -1.155 175.391 176.600 -0.090 0.000 0.884 438 E CA -0.482 55.940 56.400 0.037 0.000 0.764 438 E CB 2.255 32.063 29.700 0.179 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.260 116.889 115.700 -0.118 0.000 2.509 439 S HA 0.467 4.937 4.470 0.000 0.000 0.297 439 S C -0.623 173.826 174.600 -0.252 0.000 1.118 439 S CA -0.747 57.371 58.200 -0.136 0.000 1.074 439 S CB 1.451 64.633 63.200 -0.030 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.820 123.603 119.914 -0.218 0.000 2.409 440 V HA 0.406 4.526 4.120 0.000 0.000 0.291 440 V C -0.622 175.506 176.094 0.056 0.000 1.020 440 V CA -0.784 61.421 62.300 -0.158 0.000 0.848 440 V CB 0.965 32.652 31.823 -0.226 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.068 126.010 119.950 -0.015 0.000 2.427 441 F HA 0.592 5.119 4.527 0.000 0.000 0.352 441 F C -0.724 175.142 175.800 0.110 0.000 1.100 441 F CA -1.062 56.962 58.000 0.039 0.000 1.191 441 F CB 0.768 39.776 39.000 0.014 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.454 125.905 119.950 -0.832 0.000 2.460 442 F HA 0.278 4.805 4.527 0.000 0.000 0.341 442 F C -0.629 174.565 175.800 -1.010 0.000 1.130 442 F CA -0.884 56.700 58.000 -0.693 0.000 0.962 442 F CB 0.544 39.357 39.000 -0.311 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.081 124.766 120.400 -1.191 0.000 2.374 443 D HA 0.282 4.922 4.640 0.000 0.000 0.240 443 D C 0.917 176.920 176.300 -0.495 0.000 1.229 443 D CA 0.375 53.940 54.000 -0.726 0.000 0.895 443 D CB 1.619 42.190 40.800 -0.381 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.057 126.770 122.820 -0.177 0.000 1.933 444 A HA -0.195 4.125 4.320 0.000 0.000 0.218 444 A C 1.700 179.210 177.584 -0.123 0.000 1.175 444 A CA 1.313 53.338 52.037 -0.019 0.000 0.628 444 A CB -0.098 19.008 19.000 0.176 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.475 119.869 120.400 -0.094 0.000 2.084 445 D HA -0.123 4.518 4.640 0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.137 0.000 0.990 445 D CA 1.692 55.633 54.000 -0.100 0.000 0.826 445 D CB -0.208 40.571 40.800 -0.035 0.000 0.971 445 D HN 0.385 nan 8.370 nan 0.000 0.453 446 K N 0.162 120.470 120.400 -0.154 0.000 2.026 446 K HA 0.032 4.352 4.320 0.000 0.000 0.208 446 K C 1.608 178.075 176.600 -0.221 0.000 1.048 446 K CA 0.976 57.161 56.287 -0.170 0.000 0.929 446 K CB -0.105 32.291 32.500 -0.174 0.000 0.713 446 K HN 0.129 nan 8.250 nan 0.000 0.439 447 L N -0.558 120.471 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 0.000 0.000 0.230 447 L C 0.549 177.311 176.870 -0.181 0.000 1.123 447 L CA -0.189 54.446 54.840 -0.342 0.000 0.900 447 L CB 0.174 41.840 42.059 -0.655 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.449 108.259 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 0.000 0.000 0.685 448 G C 0.046 174.981 174.900 0.059 0.000 1.350 448 G CA -0.518 44.517 45.100 -0.107 0.000 0.837 448 G HN 0.157 nan 8.290 nan 0.000 0.564 449 H N 0.504 119.634 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 0.000 0.000 0.282 449 H C 1.704 177.085 175.328 0.087 0.000 1.016 449 H CA 1.572 57.675 56.048 0.092 0.000 1.270 449 H CB -0.052 29.739 29.762 0.048 0.000 1.394 449 H HN 0.847 nan 8.280 nan 0.000 0.568 450 D N 1.162 121.700 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 0.000 0.000 0.237 450 D C 1.210 177.527 176.300 0.029 0.000 1.148 450 D CA 0.750 54.836 54.000 0.144 0.000 0.656 450 D CB -0.621 40.215 40.800 0.061 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.998 119.229 120.200 0.045 0.000 2.204 451 E HA -0.116 4.234 4.350 0.000 0.000 0.195 451 E C 2.105 178.702 176.600 -0.005 0.000 0.990 451 E CA 1.237 57.642 56.400 0.008 0.000 0.821 451 E CB -0.346 29.360 29.700 0.010 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.868 109.647 108.800 -0.035 0.000 2.880 452 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 452 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 452 G C 0.641 175.520 174.900 -0.035 0.000 1.157 452 G CA 0.247 45.350 45.100 0.005 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.942 119.364 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 4.320 0.000 0.000 0.296 453 K C 1.634 178.041 176.600 -0.320 0.000 1.324 453 K CA 1.347 57.447 56.287 -0.311 0.000 0.976 453 K CB -1.253 30.918 32.500 -0.549 0.000 1.294 453 K HN 0.612 nan 8.250 nan 0.000 0.464 454 E N -0.047 119.987 120.200 -0.276 0.000 2.110 454 E HA -0.209 4.141 4.350 0.000 0.000 0.193 454 E C 1.460 177.904 176.600 -0.260 0.000 0.988 454 E CA 1.617 57.854 56.400 -0.271 0.000 0.804 454 E CB -0.291 29.230 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.736 119.740 119.070 -0.109 0.000 2.326 455 H HA 0.074 4.630 4.556 0.000 0.000 0.301 455 H C 2.274 177.476 175.328 -0.211 0.000 1.081 455 H CA 1.264 57.266 56.048 -0.078 0.000 1.334 455 H CB 0.047 29.841 29.762 0.054 0.000 1.385 455 H HN -0.010 nan 8.280 nan 0.000 0.504 456 R N 0.256 120.521 120.500 -0.393 0.000 2.081 456 R HA -0.110 4.230 4.340 0.000 0.000 0.235 456 R C 2.312 178.490 176.300 -0.204 0.000 1.131 456 R CA 1.271 57.066 56.100 -0.509 0.000 0.960 456 R CB -0.298 29.637 30.300 -0.608 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.891 120.702 119.914 -0.171 0.000 2.343 457 V HA -0.250 3.870 4.120 0.000 0.000 0.247 457 V C 2.408 178.494 176.094 -0.013 0.000 1.051 457 V CA 1.966 64.221 62.300 -0.075 0.000 1.036 457 V CB -0.656 31.125 31.823 -0.071 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.075 122.744 122.820 -0.001 0.000 1.933 458 A HA -0.100 4.220 4.320 0.000 0.000 0.218 458 A C 2.423 180.051 177.584 0.073 0.000 1.175 458 A CA 2.023 54.087 52.037 0.045 0.000 0.628 458 A CB -0.715 18.327 19.000 0.070 0.000 0.814 458 A HN 0.563 nan 8.150 nan 0.000 0.444 459 A N -0.461 122.410 122.820 0.085 0.000 1.902 459 A HA 0.137 4.457 4.320 0.000 0.000 0.217 459 A C 2.415 180.071 177.584 0.120 0.000 1.181 459 A CA 1.901 54.008 52.037 0.117 0.000 0.623 459 A CB -1.375 17.719 19.000 0.157 0.000 0.818 459 A HN 0.711 nan 8.150 nan 0.000 0.443 460 G N -0.678 108.166 108.800 0.074 0.000 2.418 460 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 460 G C 1.518 176.509 174.900 0.151 0.000 1.158 460 G CA 1.179 46.336 45.100 0.094 0.000 0.771 460 G HN 0.302 nan 8.290 nan 0.000 0.545 461 V N 0.801 120.778 119.914 0.105 0.000 2.343 461 V HA -0.148 3.972 4.120 0.000 0.000 0.247 461 V C 2.720 178.873 176.094 0.098 0.000 1.051 461 V CA 2.334 64.691 62.300 0.096 0.000 1.036 461 V CB -0.148 31.714 31.823 0.064 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.195 120.456 120.200 0.103 0.000 2.077 462 E HA -0.259 4.091 4.350 0.000 0.000 0.193 462 E C 1.916 178.569 176.600 0.088 0.000 0.989 462 E CA 1.689 58.138 56.400 0.081 0.000 0.800 462 E CB -0.536 29.215 29.700 0.084 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.527 120.483 119.950 0.011 0.000 2.134 463 F HA -0.115 4.412 4.527 0.000 0.000 0.299 463 F C 2.035 177.815 175.800 -0.034 0.000 1.097 463 F CA 1.755 59.754 58.000 -0.001 0.000 1.264 463 F CB -0.524 38.494 39.000 0.030 0.000 1.001 463 F HN 0.121 nan 8.300 nan 0.000 0.479 464 A N 0.251 123.144 122.820 0.122 0.000 1.933 464 A HA -0.182 4.138 4.320 0.000 0.000 0.218 464 A C 2.282 179.781 177.584 -0.141 0.000 1.175 464 A CA 1.692 53.747 52.037 0.029 0.000 0.628 464 A CB -0.664 18.440 19.000 0.174 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.013 120.359 120.400 -0.090 0.000 2.057 465 K HA -0.133 4.187 4.320 0.000 0.000 0.207 465 K C 2.529 179.016 176.600 -0.188 0.000 1.049 465 K CA 1.569 57.793 56.287 -0.105 0.000 0.931 465 K CB -0.214 32.255 32.500 -0.050 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.141 116.701 115.700 -0.233 0.000 2.382 466 S HA -0.106 4.364 4.470 0.000 0.000 0.228 466 S C 1.654 176.019 174.600 -0.392 0.000 1.027 466 S CA 1.074 59.111 58.200 -0.272 0.000 0.991 466 S CB -0.021 63.040 63.200 -0.232 0.000 0.823 466 S HN 0.129 nan 8.310 nan 0.000 0.469 467 K N 0.564 120.581 120.400 -0.638 0.000 2.444 467 K HA 0.207 4.527 4.320 0.000 0.000 0.193 467 K C 1.398 177.596 176.600 -0.670 0.000 1.024 467 K CA 0.637 56.472 56.287 -0.752 0.000 1.077 467 K CB -0.127 31.670 32.500 -1.171 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.276 109.795 108.800 -0.468 0.000 2.159 468 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 468 G C 0.585 175.419 174.900 -0.109 0.000 0.977 468 G CA 0.253 45.208 45.100 -0.242 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.018 120.240 120.300 -0.070 0.000 2.224 469 Y HA 0.230 4.780 4.550 0.000 0.000 0.289 469 Y C 1.958 177.830 175.900 -0.046 0.000 1.146 469 Y CA 0.885 58.951 58.100 -0.058 0.000 1.182 469 Y CB -0.681 37.730 38.460 -0.081 0.000 0.983 469 Y HN 0.770 nan 8.280 nan 0.000 0.524 470 V N -1.477 118.482 119.914 0.075 0.000 2.914 470 V HA 0.695 4.815 4.120 0.000 0.000 0.314 470 V C -0.900 175.190 176.094 -0.008 0.000 1.084 470 V CA -1.228 61.090 62.300 0.030 0.000 0.963 470 V CB 2.069 33.913 31.823 0.035 0.000 1.025 470 V HN 0.156 nan 8.190 nan 0.000 0.432 471 Q N 0.773 120.563 119.800 -0.016 0.000 2.587 471 Q HA 0.644 4.984 4.340 0.000 0.000 0.293 471 Q C -0.538 175.442 176.000 -0.034 0.000 1.083 471 Q CA -0.894 54.893 55.803 -0.027 0.000 0.792 471 Q CB 1.456 30.178 28.738 -0.028 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.222 113.311 114.554 -0.034 0.000 2.940 472 T HA 0.388 4.738 4.350 0.000 0.000 0.309 472 T C 1.120 175.784 174.700 -0.060 0.000 1.056 472 T CA 0.302 62.380 62.100 -0.037 0.000 1.137 472 T CB 0.509 69.360 68.868 -0.027 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.752 110.505 108.800 -0.078 0.000 2.195 473 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 473 G C -0.163 174.594 174.900 -0.239 0.000 0.984 473 G CA -0.054 44.966 45.100 -0.133 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.089 120.202 120.400 -0.182 0.000 2.344 474 D HA 0.521 5.161 4.640 0.000 0.000 0.244 474 D C 0.156 176.348 176.300 -0.181 0.000 1.134 474 D CA 0.051 53.926 54.000 -0.207 0.000 0.930 474 D CB 0.377 41.130 40.800 -0.079 0.000 1.175 474 D HN 0.134 nan 8.370 nan 0.000 0.437 475 Y N 0.083 120.378 120.300 -0.009 0.000 2.308 475 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 475 Y C 0.451 176.340 175.900 -0.018 0.000 1.111 475 Y CA -0.995 57.097 58.100 -0.014 0.000 1.179 475 Y CB 1.268 39.716 38.460 -0.020 0.000 1.201 475 Y HN 0.203 nan 8.280 nan 0.000 0.483 476 C N 4.252 123.651 119.300 0.166 0.000 2.396 476 C HA 0.801 5.261 4.460 0.000 0.000 0.321 476 C C -0.824 174.191 174.990 0.041 0.000 1.233 476 C CA -0.661 58.404 59.018 0.078 0.000 1.440 476 C CB -0.315 27.463 27.740 0.064 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.904 126.818 119.914 -0.000 0.000 2.407 477 V HA 0.531 4.651 4.120 0.000 0.000 0.278 477 V C -0.040 176.033 176.094 -0.034 0.000 1.037 477 V CA -0.189 62.089 62.300 -0.036 0.000 0.900 477 V CB 1.498 33.281 31.823 -0.067 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.654 126.540 119.914 -0.047 0.000 2.604 478 V HA 0.575 4.695 4.120 0.000 0.000 0.305 478 V C -0.374 175.647 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.030 33.861 31.823 0.013 0.000 0.995 478 V HN 0.690 nan 8.190 nan 0.000 0.429 479 I N 5.495 126.011 120.570 -0.090 0.000 2.447 479 I HA 0.712 4.882 4.170 0.000 0.000 0.287 479 I C -0.455 175.612 176.117 -0.082 0.000 1.023 479 I CA -0.247 60.964 61.300 -0.148 0.000 1.083 479 I CB 1.654 39.618 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.878 122.915 119.070 -0.054 0.000 2.888 480 H HA 0.792 5.348 4.556 0.000 0.000 0.267 480 H C -0.972 174.301 175.328 -0.091 0.000 1.482 480 H CA -1.009 55.000 56.048 -0.066 0.000 1.165 480 H CB 0.467 30.183 29.762 -0.075 0.000 1.866 480 H HN 0.542 nan 8.280 nan 0.000 0.599 481 A N 0.392 123.274 122.820 0.104 0.000 2.313 481 A HA 0.420 4.741 4.320 0.000 0.000 0.261 481 A C -0.126 177.491 177.584 0.055 0.000 1.090 481 A CA 0.159 52.186 52.037 -0.018 0.000 0.807 481 A CB -0.295 18.642 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.042 119.311 120.400 -0.079 0.000 2.440 482 D HA 0.126 4.766 4.640 0.000 0.000 0.269 482 D C 0.791 177.028 176.300 -0.105 0.000 1.249 482 D CA -0.070 53.834 54.000 -0.160 0.000 1.055 482 D CB -0.092 40.611 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.964 118.096 119.070 -0.017 0.000 2.389 483 H HA -0.026 4.530 4.556 0.000 0.000 0.299 483 H C 1.767 177.073 175.328 -0.036 0.000 1.081 483 H CA 1.345 57.376 56.048 -0.027 0.000 1.345 483 H CB -0.079 29.669 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.833 121.277 120.400 0.074 0.000 2.031 484 K HA -0.005 4.315 4.320 0.000 0.000 0.205 484 K C 0.428 177.013 176.600 -0.025 0.000 1.049 484 K CA 0.279 56.578 56.287 0.020 0.000 0.939 484 K CB 0.178 32.686 32.500 0.013 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.223 123.092 119.914 -0.075 0.000 2.637 485 V HA 0.032 4.152 4.120 0.000 0.000 0.296 485 V C 0.022 176.011 176.094 -0.175 0.000 1.046 485 V CA 0.213 62.418 62.300 -0.159 0.000 1.066 485 V CB 1.117 32.757 31.823 -0.305 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.704 123.014 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 0.000 0.000 0.251 486 K C 0.770 177.343 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.267 56.287 -0.091 0.000 0.798 486 K CB 1.732 34.211 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.568 110.362 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 487 G C -0.346 174.674 174.900 0.200 0.000 0.991 487 G CA 0.816 45.972 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.655 117.652 120.300 0.012 0.000 2.725 488 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 488 Y C -0.330 175.578 175.900 0.014 0.000 1.242 488 Y CA -1.271 56.837 58.100 0.014 0.000 1.059 488 Y CB 0.677 39.144 38.460 0.012 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.280 124.165 122.820 0.108 0.000 2.260 489 A HA 0.395 4.715 4.320 0.000 0.000 0.314 489 A C -0.216 177.401 177.584 0.055 0.000 1.257 489 A CA -0.349 51.687 52.037 -0.001 0.000 0.871 489 A CB -0.495 18.524 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.632 120.282 118.700 -0.084 0.000 2.203 490 N HA 0.103 4.843 4.740 0.000 0.000 0.207 490 N C 0.089 175.569 175.510 -0.049 0.000 1.130 490 N CA -0.215 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.875 38.487 -0.024 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.454 120.187 119.800 -0.112 0.000 2.372 491 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 491 Q C -1.708 174.163 176.000 -0.216 0.000 1.078 491 Q CA -0.709 54.992 55.803 -0.171 0.000 0.806 491 Q CB 2.472 31.072 28.738 -0.230 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.331 116.778 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 0.000 0.000 0.289 492 T C -1.468 173.137 174.700 -0.160 0.000 1.014 492 T CA -0.478 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.897 69.696 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.160 123.568 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.942 4.340 0.000 0.000 0.288 493 R C -0.887 175.363 176.300 -0.084 0.000 0.980 493 R CA -0.698 55.337 56.100 -0.109 0.000 0.891 493 R CB 1.950 32.195 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.950 125.469 120.570 -0.086 0.000 2.307 494 I HA 0.250 4.420 4.170 0.000 0.000 0.289 494 I C -0.654 175.446 176.117 -0.028 0.000 1.021 494 I CA -0.716 60.529 61.300 -0.091 0.000 1.224 494 I CB 0.596 38.476 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.768 127.012 121.223 0.036 0.000 2.334 495 L HA 0.647 4.987 4.340 0.000 0.000 0.276 495 L C -0.557 176.406 176.870 0.155 0.000 1.014 495 L CA -0.899 53.988 54.840 0.079 0.000 0.815 495 L CB 0.942 43.033 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.178 124.491 121.223 0.150 0.000 2.349 496 L HA 0.586 4.926 4.340 0.000 0.000 0.275 496 L C -0.055 176.846 176.870 0.052 0.000 1.115 496 L CA -0.055 54.857 54.840 0.121 0.000 0.820 496 L CB 1.562 43.679 42.059 0.096 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.787 122.711 119.914 0.017 0.000 2.439 497 V HA 0.699 4.819 4.120 0.000 0.000 0.282 497 V C -0.276 175.816 176.094 -0.004 0.000 1.039 497 V CA -0.353 61.954 62.300 0.011 0.000 0.913 497 V CB 1.251 33.081 31.823 0.012 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.202 120.200 0.003 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 498 E CB 0.000 29.702 29.700 0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440