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_B 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 -0.008 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 Q N 0.601 120.385 119.800 -0.027 0.000 2.224 2 Q HA 0.163 4.503 4.340 -0.000 0.000 0.203 2 Q C 1.608 177.623 176.000 0.026 0.000 0.970 2 Q CA 1.785 57.573 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 0.719 nan 8.270 nan 0.000 0.445 3 L N -0.566 120.664 121.223 0.012 0.000 1.994 3 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 3 L C 2.140 179.028 176.870 0.030 0.000 1.071 3 L CA 1.406 56.254 54.840 0.013 0.000 0.745 3 L CB -0.649 41.411 42.059 0.002 0.000 0.892 3 L HN 0.413 nan 8.230 nan 0.000 0.431 4 A N -0.920 121.926 122.820 0.043 0.000 1.877 4 A HA -0.337 3.982 4.320 -0.000 0.000 0.216 4 A C 2.023 179.638 177.584 0.053 0.000 1.186 4 A CA 1.973 54.035 52.037 0.041 0.000 0.620 4 A CB -1.041 17.986 19.000 0.045 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.448 119.512 119.070 -0.010 0.000 2.390 5 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 5 H C 1.895 177.215 175.328 -0.014 0.000 1.106 5 H CA 2.061 58.105 56.048 -0.007 0.000 1.297 5 H CB -0.088 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 0.173 118.877 118.700 0.007 0.000 2.272 6 N HA -0.125 4.614 4.740 -0.000 0.000 0.185 6 N C 1.850 177.307 175.510 -0.087 0.000 1.014 6 N CA 1.098 54.115 53.050 -0.055 0.000 0.870 6 N CB -0.157 38.321 38.487 -0.015 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.323 121.506 121.223 -0.066 0.000 2.217 7 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 7 L C 2.180 179.009 176.870 -0.070 0.000 1.107 7 L CA 1.217 56.028 54.840 -0.049 0.000 0.783 7 L CB -0.577 41.468 42.059 -0.023 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.487 111.992 114.554 -0.126 0.000 3.100 8 T HA 0.140 4.490 4.350 -0.000 0.000 0.253 8 T C 0.770 175.387 174.700 -0.138 0.000 1.118 8 T CA -0.174 61.850 62.100 -0.127 0.000 1.058 8 T CB -0.312 68.465 68.868 -0.152 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.850 122.976 121.223 -0.161 0.000 2.452 9 L HA 0.526 4.866 4.340 -0.000 0.000 0.267 9 L C 0.495 177.351 176.870 -0.024 0.000 1.188 9 L CA -0.545 54.237 54.840 -0.097 0.000 0.821 9 L CB 0.920 42.928 42.059 -0.085 0.000 1.102 9 L HN 0.150 nan 8.230 nan 0.000 0.470 10 S N 1.000 116.709 115.700 0.015 0.000 2.541 10 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 10 S C 0.711 175.364 174.600 0.088 0.000 1.112 10 S CA -0.898 57.337 58.200 0.058 0.000 0.925 10 S CB 1.428 64.674 63.200 0.077 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.243 121.883 120.570 0.117 0.000 2.454 11 I HA 0.060 4.229 4.170 -0.000 0.000 0.254 11 I C 0.949 177.118 176.117 0.086 0.000 1.156 11 I CA 1.608 62.970 61.300 0.103 0.000 1.433 11 I CB -0.291 37.775 38.000 0.109 0.000 1.082 11 I HN 0.581 nan 8.210 nan 0.000 0.432 12 F N 2.016 121.970 119.950 0.007 0.000 2.773 12 F HA 0.161 4.688 4.527 -0.000 0.000 0.304 12 F C 0.431 176.236 175.800 0.008 0.000 1.129 12 F CA -0.431 57.573 58.000 0.007 0.000 1.378 12 F CB -0.180 38.823 39.000 0.004 0.000 1.095 12 F HN 0.068 nan 8.300 nan 0.000 0.565 13 D N 2.614 123.083 120.400 0.116 0.000 2.424 13 D HA 0.072 4.712 4.640 -0.000 0.000 0.244 13 D C -1.983 174.338 176.300 0.034 0.000 1.134 13 D CA -1.209 52.836 54.000 0.076 0.000 0.881 13 D CB 0.241 41.075 40.800 0.058 0.000 1.191 13 D HN 0.047 nan 8.370 nan 0.000 0.445 14 P HA 0.044 nan 4.420 nan 0.000 0.276 14 P C -0.009 177.297 177.300 0.009 0.000 1.230 14 P CA -0.534 62.574 63.100 0.014 0.000 0.776 14 P CB 0.807 32.525 31.700 0.030 0.000 0.888 15 V N 0.644 120.553 119.914 -0.009 0.000 3.385 15 V HA 0.643 4.762 4.120 -0.000 0.000 0.301 15 V C 0.452 176.543 176.094 -0.006 0.000 1.082 15 V CA -0.709 61.583 62.300 -0.014 0.000 1.085 15 V CB -0.180 31.622 31.823 -0.034 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.719 124.520 122.820 -0.031 0.000 2.346 16 A HA 0.303 4.623 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 0.038 52.063 52.037 -0.020 0.000 0.797 16 A CB -0.324 18.581 19.000 -0.157 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.916 117.867 118.700 0.138 0.000 2.461 17 N HA 0.079 4.819 4.740 -0.000 0.000 0.188 17 N C -0.340 175.359 175.510 0.315 0.000 1.134 17 N CA 0.332 53.507 53.050 0.208 0.000 0.878 17 N CB -0.043 38.589 38.487 0.241 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 0.012 0.000 1.031 18 Y CA -1.626 56.493 58.100 0.031 0.000 1.022 18 Y CB 1.248 39.646 38.460 -0.104 0.000 1.292 18 Y HN -0.228 nan 8.280 nan 0.000 0.459 19 R N 2.768 123.258 120.500 -0.016 0.000 2.265 19 R HA 0.681 5.021 4.340 -0.000 0.000 0.328 19 R C 0.165 176.457 176.300 -0.013 0.000 0.969 19 R CA 0.231 56.270 56.100 -0.102 0.000 0.832 19 R CB 1.432 31.718 30.300 -0.024 0.000 1.139 19 R HN 1.070 nan 8.270 nan 0.000 0.457 20 A N 4.403 127.164 122.820 -0.099 0.000 1.898 20 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 20 A C 0.987 178.590 177.584 0.031 0.000 1.181 20 A CA 1.262 53.320 52.037 0.036 0.000 0.620 20 A CB -0.335 18.672 19.000 0.011 0.000 0.819 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.204 123.022 122.820 -0.004 0.000 2.386 21 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 21 A C 0.295 177.891 177.584 0.020 0.000 1.082 21 A CA -0.369 51.669 52.037 0.003 0.000 0.789 21 A CB 0.208 19.198 19.000 -0.016 0.000 1.025 21 A HN 0.411 nan 8.150 nan 0.000 0.490 22 R N 0.744 121.259 120.500 0.026 0.000 2.589 22 R HA 0.581 4.920 4.340 -0.000 0.000 0.293 22 R C -1.153 175.170 176.300 0.037 0.000 0.963 22 R CA -0.444 55.680 56.100 0.039 0.000 0.905 22 R CB 1.343 31.672 30.300 0.048 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 0.045 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 -0.588 60.740 61.300 0.046 0.000 1.185 23 I CB 1.497 39.522 38.000 0.042 0.000 1.341 23 I HN 0.297 nan 8.210 nan 0.000 0.455 24 I N 5.051 125.663 120.570 0.071 0.000 2.404 24 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 24 I C -0.827 175.346 176.117 0.094 0.000 0.992 24 I CA -0.471 60.889 61.300 0.101 0.000 1.149 24 I CB 1.690 39.773 38.000 0.139 0.000 1.315 24 I HN 0.514 nan 8.210 nan 0.000 0.446 25 C N 3.436 122.794 119.300 0.097 0.000 2.408 25 C HA 0.494 4.954 4.460 -0.000 0.000 0.321 25 C C 0.457 175.509 174.990 0.103 0.000 1.245 25 C CA -0.578 58.492 59.018 0.086 0.000 1.523 25 C CB 1.491 29.272 27.740 0.068 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.580 119.196 114.554 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 0.286 69.226 68.868 0.120 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.423 124.075 120.570 0.136 0.000 2.312 27 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 27 I C 0.840 177.065 176.117 0.179 0.000 1.008 27 I CA -0.233 61.146 61.300 0.132 0.000 1.226 27 I CB 0.497 38.568 38.000 0.118 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.976 115.860 108.800 0.140 0.000 3.222 28 G HA2 0.548 4.508 3.960 -0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 -0.000 0.000 0.263 28 G C -2.408 172.581 174.900 0.147 0.000 1.312 28 G CA -0.621 44.571 45.100 0.152 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 2.056 179.385 177.300 0.048 0.000 1.150 29 P CA 1.549 64.704 63.100 0.092 0.000 0.832 29 P CB 0.153 31.873 31.700 0.033 0.000 0.787 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 1.451 176.061 174.600 0.017 0.000 1.016 30 S CA 1.867 60.072 58.200 0.009 0.000 0.974 30 S CB -0.923 62.273 63.200 -0.008 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.632 112.942 114.554 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 0.230 69.121 68.868 0.038 0.000 1.109 31 T HN 0.178 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.052 119.800 0.018 0.000 2.167 32 Q HA -0.002 4.338 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 0.798 56.587 55.803 -0.024 0.000 0.855 32 Q CB 0.021 28.716 28.738 -0.073 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.074 114.615 115.700 -0.017 0.000 2.572 33 S HA 0.037 4.507 4.470 -0.000 0.000 0.279 33 S C 1.240 175.834 174.600 -0.010 0.000 1.341 33 S CA -0.508 57.682 58.200 -0.016 0.000 1.043 33 S CB 1.483 64.678 63.200 -0.008 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.262 122.169 119.914 -0.012 0.000 2.392 34 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 34 V C 2.787 178.881 176.094 -0.000 0.000 1.059 34 V CA 2.378 64.674 62.300 -0.007 0.000 1.051 34 V CB -1.160 30.658 31.823 -0.008 0.000 0.658 34 V HN 0.957 nan 8.190 nan 0.000 0.455 35 E N 0.315 120.515 120.200 0.000 0.000 2.077 35 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 35 E C 2.218 178.823 176.600 0.008 0.000 0.989 35 E CA 1.506 57.908 56.400 0.004 0.000 0.800 35 E CB -0.529 29.173 29.700 0.003 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.181 123.005 122.820 0.007 0.000 1.902 36 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 36 A C 2.262 179.856 177.584 0.016 0.000 1.181 36 A CA 1.243 53.287 52.037 0.012 0.000 0.623 36 A CB -0.681 18.325 19.000 0.010 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.182 120.049 121.223 0.014 0.000 2.083 37 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 37 L C 2.593 179.474 176.870 0.019 0.000 1.083 37 L CA 1.709 56.560 54.840 0.017 0.000 0.752 37 L CB -0.354 41.712 42.059 0.012 0.000 0.899 37 L HN 0.322 nan 8.230 nan 0.000 0.433 38 K N -0.025 120.384 120.400 0.015 0.000 2.097 38 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 38 K C 2.054 178.666 176.600 0.020 0.000 1.049 38 K CA 1.274 57.571 56.287 0.016 0.000 0.933 38 K CB -0.423 32.085 32.500 0.012 0.000 0.717 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 G N 0.501 109.313 108.800 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 1.298 176.216 174.900 0.030 0.000 1.158 39 G CA 0.511 45.625 45.100 0.025 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.470 121.711 121.223 0.031 0.000 2.046 40 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 40 L C 2.789 179.681 176.870 0.036 0.000 1.077 40 L CA 1.082 55.944 54.840 0.036 0.000 0.747 40 L CB -0.521 41.560 42.059 0.037 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.248 119.342 120.570 0.033 0.000 2.226 41 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 41 I C 2.453 178.591 176.117 0.036 0.000 1.100 41 I CA 1.146 62.467 61.300 0.035 0.000 1.374 41 I CB -0.204 37.815 38.000 0.031 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.238 119.580 119.800 0.031 0.000 2.167 42 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 42 Q C 2.305 178.322 176.000 0.028 0.000 0.970 42 Q CA 1.503 57.323 55.803 0.029 0.000 0.855 42 Q CB -0.086 28.666 28.738 0.024 0.000 0.911 42 Q HN 0.406 nan 8.270 nan 0.000 0.438 43 S N -1.064 114.654 115.700 0.030 0.000 2.453 43 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 43 S C 1.165 175.785 174.600 0.032 0.000 1.005 43 S CA 0.908 59.126 58.200 0.030 0.000 0.949 43 S CB 0.398 63.620 63.200 0.037 0.000 0.774 43 S HN 0.656 nan 8.310 nan 0.000 0.510 44 G N 1.077 109.899 108.800 0.037 0.000 2.174 44 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.140 44 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.140 44 G C -0.046 174.881 174.900 0.046 0.000 1.031 44 G CA -0.202 44.923 45.100 0.041 0.000 0.728 44 G HN 0.408 nan 8.290 nan 0.000 0.496 45 M N 1.349 120.976 119.600 0.046 0.000 2.188 45 M HA 0.599 5.079 4.480 -0.000 0.000 0.354 45 M C 0.940 177.271 176.300 0.052 0.000 1.342 45 M CA 0.426 55.756 55.300 0.050 0.000 1.117 45 M CB 0.996 33.625 32.600 0.049 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.316 119.050 115.700 0.056 0.000 2.506 46 S HA 0.231 4.701 4.470 -0.000 0.000 0.219 46 S C -0.046 174.588 174.600 0.055 0.000 1.031 46 S CA -0.315 57.918 58.200 0.056 0.000 0.911 46 S CB 0.496 63.732 63.200 0.060 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.628 121.582 119.914 0.066 0.000 2.638 47 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 47 V C -0.664 175.472 176.094 0.071 0.000 1.052 47 V CA -1.129 61.213 62.300 0.070 0.000 0.885 47 V CB 1.457 33.347 31.823 0.113 0.000 0.999 47 V HN 0.260 nan 8.190 nan 0.000 0.424 48 A N 4.591 127.439 122.820 0.047 0.000 2.276 48 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 48 A C -0.139 177.471 177.584 0.043 0.000 1.229 48 A CA -0.618 51.451 52.037 0.054 0.000 0.851 48 A CB 0.710 19.737 19.000 0.045 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.287 123.838 120.500 0.085 0.000 2.338 49 R HA 0.635 4.975 4.340 -0.000 0.000 0.317 49 R C -1.061 175.313 176.300 0.123 0.000 0.968 49 R CA -0.385 55.766 56.100 0.084 0.000 0.849 49 R CB 0.754 31.179 30.300 0.208 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.545 123.207 119.600 0.103 0.000 2.205 50 M HA 0.254 4.734 4.480 -0.000 0.000 0.344 50 M C -0.412 175.986 176.300 0.163 0.000 1.085 50 M CA -0.856 54.540 55.300 0.161 0.000 1.001 50 M CB 1.672 34.357 32.600 0.141 0.000 1.626 50 M HN 0.410 nan 8.290 nan 0.000 0.442 51 N N 2.148 120.991 118.700 0.238 0.000 2.426 51 N HA 0.259 4.999 4.740 -0.000 0.000 0.257 51 N C -0.572 175.088 175.510 0.249 0.000 1.002 51 N CA -0.247 52.964 53.050 0.270 0.000 0.942 51 N CB 0.567 39.251 38.487 0.329 0.000 1.112 51 N HN 0.507 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 0.017 0.000 1.151 52 F CA 0.161 58.154 58.000 -0.011 0.000 1.412 52 F CB 0.074 39.035 39.000 -0.065 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.662 114.062 115.700 0.040 0.000 2.481 53 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 53 S C 0.146 174.477 174.600 -0.447 0.000 0.996 53 S CA 0.681 58.733 58.200 -0.247 0.000 0.942 53 S CB -0.402 62.549 63.200 -0.416 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.141 117.972 119.070 0.072 0.000 2.797 54 H HA 0.608 5.164 4.556 -0.000 0.000 0.372 54 H C 0.668 175.946 175.328 -0.083 0.000 1.168 54 H CA -0.085 55.948 56.048 -0.024 0.000 1.163 54 H CB 1.366 31.107 29.762 -0.037 0.000 1.778 54 H HN 0.217 nan 8.280 nan 0.000 0.551 55 G N 0.626 109.321 108.800 -0.174 0.000 2.642 55 G HA2 0.054 4.013 3.960 -0.000 0.000 0.231 55 G HA3 0.054 4.013 3.960 -0.000 0.000 0.231 55 G C -0.488 174.261 174.900 -0.251 0.000 1.338 55 G CA -0.215 44.623 45.100 -0.438 0.000 0.883 55 G HN 1.277 nan 8.290 nan 0.000 0.570 56 S N -3.299 112.244 115.700 -0.261 0.000 2.672 56 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 56 S C 0.526 175.082 174.600 -0.072 0.000 1.171 56 S CA 0.322 58.446 58.200 -0.127 0.000 0.817 56 S CB 1.249 64.386 63.200 -0.104 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.173 119.087 119.070 -0.260 0.000 2.387 57 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 57 H C 1.984 177.214 175.328 -0.164 0.000 1.090 57 H CA 1.626 57.404 56.048 -0.451 0.000 1.332 57 H CB 0.148 29.553 29.762 -0.595 0.000 1.386 57 H HN 0.770 nan 8.280 nan 0.000 0.516 58 E N 0.577 120.812 120.200 0.058 0.000 2.051 58 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 58 E C 1.939 178.564 176.600 0.043 0.000 0.991 58 E CA 0.934 57.375 56.400 0.068 0.000 0.799 58 E CB -0.079 29.648 29.700 0.044 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.751 120.963 120.300 -0.146 0.000 2.145 59 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 59 Y C 2.285 178.065 175.900 -0.201 0.000 1.145 59 Y CA 2.065 60.033 58.100 -0.219 0.000 1.148 59 Y CB -0.187 38.047 38.460 -0.375 0.000 0.981 59 Y HN 0.198 nan 8.280 nan 0.000 0.507 60 H N -0.699 118.389 119.070 0.029 0.000 2.423 60 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 60 H C 2.061 177.444 175.328 0.091 0.000 1.075 60 H CA 1.584 57.639 56.048 0.011 0.000 1.342 60 H CB -0.280 29.418 29.762 -0.106 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.718 120.666 119.800 0.247 0.000 2.084 61 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 61 Q C 2.073 178.114 176.000 0.068 0.000 0.978 61 Q CA 1.967 57.911 55.803 0.235 0.000 0.844 61 Q CB -0.224 28.675 28.738 0.268 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.420 114.111 114.554 -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 1.700 63.737 62.100 -0.105 0.000 1.142 62 T CB -0.577 68.159 68.868 -0.220 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.941 116.420 114.554 -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 0.854 62.920 62.100 -0.057 0.000 1.142 63 T CB -0.392 68.482 68.868 0.011 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.516 122.113 120.570 0.045 0.000 2.179 64 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 64 I C 2.341 178.460 176.117 0.005 0.000 1.088 64 I CA 0.989 62.310 61.300 0.035 0.000 1.357 64 I CB -0.325 37.705 38.000 0.049 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.036 119.736 118.700 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 1.255 54.299 53.050 -0.011 0.000 0.852 65 N CB -0.691 37.790 38.487 -0.010 0.000 0.998 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 N N 0.420 119.107 118.700 -0.021 0.000 2.166 66 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 66 N C 1.786 177.289 175.510 -0.011 0.000 1.019 66 N CA 0.435 53.473 53.050 -0.021 0.000 0.856 66 N CB -0.501 37.965 38.487 -0.034 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.990 120.900 119.914 -0.006 0.000 2.307 67 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 67 V C 2.273 178.363 176.094 -0.006 0.000 1.045 67 V CA 1.501 63.801 62.300 -0.000 0.000 1.024 67 V CB -0.353 31.475 31.823 0.007 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.440 120.053 120.500 -0.012 0.000 2.081 68 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 68 R C 2.464 178.755 176.300 -0.016 0.000 1.131 68 R CA 1.745 57.833 56.100 -0.019 0.000 0.960 68 R CB -0.349 29.935 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 -0.146 4.194 4.340 -0.000 0.000 0.202 69 Q C 2.000 177.997 176.000 -0.006 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 0.390 nan 8.270 nan 0.000 0.426 70 A N 0.694 123.511 122.820 -0.004 0.000 1.902 70 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 70 A C 2.256 179.842 177.584 0.004 0.000 1.181 70 A CA 1.624 53.662 52.037 0.001 0.000 0.623 70 A CB -0.879 18.123 19.000 0.004 0.000 0.818 70 A HN 0.538 nan 8.150 nan 0.000 0.443 71 A N -0.134 122.687 122.820 0.002 0.000 1.902 71 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 71 A C 2.496 180.081 177.584 0.001 0.000 1.181 71 A CA 2.039 54.078 52.037 0.003 0.000 0.623 71 A CB -0.986 18.013 19.000 -0.003 0.000 0.818 71 A HN 1.038 nan 8.150 nan 0.000 0.443 72 A N -0.334 122.482 122.820 -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 1.700 53.732 52.037 -0.007 0.000 0.623 72 A CB -0.522 18.471 19.000 -0.013 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.743 119.458 120.200 0.001 0.000 2.204 73 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 73 E C 1.246 177.852 176.600 0.009 0.000 0.990 73 E CA 0.721 57.123 56.400 0.004 0.000 0.821 73 E CB -0.090 29.612 29.700 0.003 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.833 120.397 121.223 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 0.574 42.645 42.059 0.020 0.000 1.193 74 L HN 0.169 nan 8.230 nan 0.000 0.502 75 G N 1.692 110.505 108.800 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 0.507 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 -3.841 116.090 119.914 0.029 0.000 3.130 76 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 76 V C -0.335 175.767 176.094 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 2.151 120.859 118.700 0.014 0.000 2.424 77 N HA 0.595 5.335 4.740 -0.000 0.000 0.271 77 N C -1.379 174.134 175.510 0.004 0.000 0.985 77 N CA -0.327 52.719 53.050 -0.007 0.000 0.921 77 N CB 1.994 40.468 38.487 -0.021 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.581 122.150 120.570 -0.002 0.000 2.406 78 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 78 I C 0.575 176.690 176.117 -0.003 0.000 0.999 78 I CA -1.069 60.236 61.300 0.007 0.000 1.124 78 I CB 1.086 39.093 38.000 0.012 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.587 130.409 122.820 0.004 0.000 2.445 79 A HA 0.552 4.872 4.320 -0.000 0.000 0.242 79 A C -0.086 177.485 177.584 -0.022 0.000 1.075 79 A CA 0.006 52.038 52.037 -0.009 0.000 0.777 79 A CB 0.207 19.210 19.000 0.005 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.426 121.966 120.570 -0.049 0.000 2.406 80 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 80 I C 0.399 176.432 176.117 -0.139 0.000 0.999 80 I CA -0.133 61.128 61.300 -0.065 0.000 1.124 80 I CB 1.845 39.816 38.000 -0.048 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 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 -1.079 176.278 177.584 -0.377 0.000 1.125 81 A CA -0.524 51.239 52.037 -0.456 0.000 0.785 81 A CB 1.317 19.769 19.000 -0.915 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.473 123.466 121.223 -0.383 0.000 2.280 82 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 82 L C -0.929 175.779 176.870 -0.270 0.000 1.023 82 L CA -0.524 54.130 54.840 -0.311 0.000 0.819 82 L CB 0.966 42.791 42.059 -0.390 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.286 124.623 120.400 -0.105 0.000 2.456 83 D HA 0.125 4.765 4.640 -0.000 0.000 0.219 83 D C 0.009 176.361 176.300 0.088 0.000 1.126 83 D CA -0.153 53.894 54.000 0.078 0.000 0.890 83 D CB 1.091 42.019 40.800 0.214 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.597 115.170 114.554 0.031 0.000 2.900 84 T HA 0.044 4.394 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 -0.374 61.749 62.100 0.039 0.000 1.105 84 T CB 1.949 70.819 68.868 0.005 0.000 0.979 84 T HN 0.357 nan 8.240 nan 0.000 0.544 85 K N 1.938 122.404 120.400 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 57.412 56.287 0.048 0.000 0.933 85 K CB -1.005 31.520 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.861 109.685 108.800 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 -0.466 44.660 45.100 0.043 0.000 0.864 86 G HN 0.218 nan 8.290 nan 0.000 0.544 87 P HA 0.316 nan 4.420 nan 0.000 0.271 87 P C -0.286 176.947 177.300 -0.111 0.000 1.216 87 P CA 0.521 63.621 63.100 0.000 0.000 0.771 87 P CB 0.855 32.599 31.700 0.074 0.000 0.864 88 E N 1.928 122.068 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 88 E C -0.443 176.091 176.600 -0.109 0.000 0.885 88 E CA -0.881 55.435 56.400 -0.141 0.000 0.767 88 E CB 1.933 31.579 29.700 -0.090 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.613 123.106 120.570 -0.129 0.000 2.336 89 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 89 I C 0.075 176.181 176.117 -0.017 0.000 0.991 89 I CA -0.465 60.793 61.300 -0.070 0.000 1.227 89 I CB 0.793 38.738 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.138 123.645 120.500 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 2.543 32.871 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 -0.012 108.881 108.800 0.155 0.000 2.504 92 G HA2 0.440 4.400 3.960 -0.000 0.000 0.257 92 G HA3 0.440 4.400 3.960 -0.000 0.000 0.257 92 G C -0.382 174.364 174.900 -0.257 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.876 nan 8.290 nan 0.000 0.550 93 Q N -0.806 118.847 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 -0.000 0.000 0.242 93 Q C -1.344 174.347 176.000 -0.515 0.000 0.932 93 Q CA 0.015 55.647 55.803 -0.285 0.000 0.891 93 Q CB 1.596 30.274 28.738 -0.099 0.000 1.222 93 Q HN 0.340 nan 8.270 nan 0.000 0.453 94 F N -0.303 119.667 119.950 0.033 0.000 2.458 94 F HA 0.302 4.829 4.527 -0.000 0.000 0.330 94 F C 0.214 176.028 175.800 0.024 0.000 1.082 94 F CA -1.195 56.820 58.000 0.026 0.000 0.995 94 F CB 0.958 39.934 39.000 -0.039 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.044 122.089 119.914 0.218 0.000 2.673 95 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 95 V C 0.968 177.126 176.094 0.107 0.000 1.046 95 V CA 1.047 63.422 62.300 0.126 0.000 1.126 95 V CB 0.370 32.258 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.580 112.421 108.800 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 1.192 176.122 174.900 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 -1.117 107.729 108.800 0.077 0.000 2.284 97 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.261 97 G HA3 -0.120 3.839 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 1.351 46.500 45.100 0.081 0.000 0.621 97 G HN 1.739 nan 8.290 nan 0.000 0.534 98 D N -0.719 119.732 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 -0.000 0.000 0.257 98 D C -0.563 175.645 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.528 54.000 -0.029 0.000 0.914 98 D CB 1.509 42.272 40.800 -0.062 0.000 1.431 98 D HN 1.171 nan 8.370 nan 0.000 0.454 99 A N 1.006 123.573 122.820 -0.421 0.000 2.480 99 A HA 0.507 4.827 4.320 -0.000 0.000 0.289 99 A C -1.556 175.773 177.584 -0.425 0.000 1.044 99 A CA -0.625 51.117 52.037 -0.491 0.000 0.761 99 A CB 1.324 19.783 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.624 124.389 119.914 -0.248 0.000 2.322 100 V HA 0.233 4.353 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 0.478 32.234 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.727 124.236 119.600 -0.152 0.000 2.108 101 M HA 0.395 4.875 4.480 -0.000 0.000 0.347 101 M C 0.280 176.561 176.300 -0.031 0.000 1.326 101 M CA 0.224 55.476 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 0.580 nan 8.290 nan 0.000 0.462 102 E N 2.207 122.399 120.200 -0.014 0.000 2.248 102 E HA 0.388 4.738 4.350 -0.000 0.000 0.272 102 E C -0.151 176.453 176.600 0.008 0.000 1.008 102 E CA -0.916 55.482 56.400 -0.003 0.000 0.856 102 E CB 2.012 31.709 29.700 -0.004 0.000 1.120 102 E HN 0.436 nan 8.360 nan 0.000 0.397 103 R N 0.533 121.038 120.500 0.009 0.000 2.537 103 R HA 0.108 4.448 4.340 -0.000 0.000 0.280 103 R C 0.751 177.057 176.300 0.010 0.000 1.058 103 R CA 1.364 57.471 56.100 0.011 0.000 1.057 103 R CB 0.126 30.431 30.300 0.008 0.000 0.973 103 R HN 0.885 nan 8.270 nan 0.000 0.438 104 G N 2.207 111.015 108.800 0.012 0.000 2.299 104 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.237 104 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.237 104 G C 0.174 175.077 174.900 0.004 0.000 1.027 104 G CA 0.157 45.262 45.100 0.009 0.000 0.619 104 G HN 0.957 nan 8.290 nan 0.000 0.513 105 A N 0.394 123.218 122.820 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 1.502 53.541 52.037 0.004 0.000 0.774 105 A CB 0.221 19.229 19.000 0.013 0.000 1.015 105 A HN 0.849 nan 8.150 nan 0.000 0.498 106 T N 1.204 115.741 114.554 -0.027 0.000 2.799 106 T HA 0.507 4.856 4.350 -0.000 0.000 0.286 106 T C 0.069 174.702 174.700 -0.113 0.000 0.973 106 T CA 0.120 62.159 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 1.185 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 0.858 5.318 4.460 -0.000 0.000 0.312 107 C C -1.748 172.969 174.990 -0.454 0.000 1.349 107 C CA -1.228 57.703 59.018 -0.146 0.000 1.518 107 C CB 0.320 28.122 27.740 0.103 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.876 121.149 120.300 -0.045 0.000 2.350 108 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 108 Y C 0.299 176.008 175.900 -0.318 0.000 0.961 108 Y CA -0.689 57.323 58.100 -0.147 0.000 1.100 108 Y CB 2.066 40.444 38.460 -0.136 0.000 1.179 108 Y HN 0.827 nan 8.280 nan 0.000 0.454 109 V N 0.498 120.250 119.914 -0.271 0.000 2.417 109 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 109 V C -0.486 175.451 176.094 -0.262 0.000 1.024 109 V CA -0.274 61.734 62.300 -0.487 0.000 0.861 109 V CB 1.433 32.941 31.823 -0.524 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.569 116.979 114.554 -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 62.350 62.100 -0.118 0.000 1.003 110 T CB 1.870 70.638 68.868 -0.167 0.000 1.084 110 T HN 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.021 114.578 114.554 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 -0.369 61.770 62.100 0.066 0.000 0.944 111 T CB -0.150 68.698 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 -1.027 175.450 176.300 0.294 0.000 1.217 112 D CA -2.167 51.990 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 1.089 178.265 177.300 -0.206 0.000 1.151 113 P CA 0.580 63.595 63.100 -0.143 0.000 0.787 113 P CB 0.078 31.757 31.700 -0.035 0.000 0.788 114 A N -0.345 122.437 122.820 -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 -0.361 0.000 1.169 114 A CA 1.471 53.399 52.037 -0.181 0.000 0.655 114 A CB -1.821 17.086 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.148 118.708 119.950 -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 0.233 58.173 58.000 -0.099 0.000 1.330 115 F CB 0.070 39.092 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.265 122.878 122.820 -0.347 0.000 2.015 116 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 116 A C 1.476 178.968 177.584 -0.153 0.000 1.163 116 A CA 1.935 53.724 52.037 -0.414 0.000 0.646 116 A CB -0.498 18.133 19.000 -0.614 0.000 0.806 116 A HN 0.392 nan 8.150 nan 0.000 0.448 117 D N -1.462 118.857 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 -0.000 0.000 0.231 117 D C 0.379 176.646 176.300 -0.054 0.000 1.229 117 D CA 0.045 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 -0.380 120.008 120.400 -0.020 0.000 3.147 118 K HA 0.383 4.703 4.320 -0.000 0.000 0.190 118 K C 0.433 177.159 176.600 0.209 0.000 1.094 118 K CA -0.741 55.572 56.287 0.045 0.000 1.024 118 K CB 0.404 32.873 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.113 110.035 108.800 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 0.350 45.675 45.100 0.375 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.219 111.658 114.554 0.539 0.000 2.762 120 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 120 T C 1.084 175.986 174.700 0.336 0.000 1.299 120 T CA -0.161 62.164 62.100 0.375 0.000 1.005 120 T CB 1.580 70.597 68.868 0.248 0.000 1.377 120 T HN 0.636 nan 8.240 nan 0.000 0.504 121 K N 0.226 120.707 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 121 K C 0.926 177.660 176.600 0.224 0.000 1.047 121 K CA 1.943 58.282 56.287 0.087 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 0.931 121.474 120.400 0.239 0.000 2.123 122 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 122 D C 0.280 176.774 176.300 0.323 0.000 0.976 122 D CA 1.183 55.335 54.000 0.252 0.000 0.831 122 D CB 0.204 41.126 40.800 0.203 0.000 0.974 122 D HN 0.281 nan 8.370 nan 0.000 0.469 123 K N -0.308 120.298 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 123 K C -1.751 175.070 176.600 0.368 0.000 0.956 123 K CA -0.571 55.862 56.287 0.243 0.000 0.822 123 K CB 1.178 33.690 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 0.541 5.068 4.527 -0.000 0.000 0.318 124 F C -1.776 174.136 175.800 0.188 0.000 1.141 124 F CA -1.317 56.811 58.000 0.212 0.000 0.950 124 F CB 0.607 39.805 39.000 0.330 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.150 122.567 120.300 0.196 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 -1.357 56.795 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 0.611 nan 8.280 nan 0.000 0.472 126 I N 5.725 126.044 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 126 I C -0.227 175.403 176.117 -0.811 0.000 1.001 126 I CA -0.709 60.362 61.300 -0.381 0.000 1.119 126 I CB 1.774 39.689 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.825 124.881 120.400 -0.572 0.000 2.319 127 D HA -0.139 4.501 4.640 -0.000 0.000 0.230 127 D C -0.077 176.183 176.300 -0.065 0.000 1.094 127 D CA 0.086 53.805 54.000 -0.469 0.000 0.856 127 D CB -0.079 40.703 40.800 -0.030 0.000 0.915 127 D HN 0.292 nan 8.370 nan 0.000 0.517 128 Y N 2.067 122.257 120.300 -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 -0.057 0.000 0.982 128 Y CA -1.116 56.942 58.100 -0.070 0.000 1.234 128 Y CB 0.978 39.413 38.460 -0.042 0.000 1.114 128 Y HN -0.217 nan 8.280 nan 0.000 0.515 129 Q N 3.058 122.810 119.800 -0.079 0.000 2.291 129 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 129 Q C 0.586 176.397 176.000 -0.315 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 0.681 nan 8.270 nan 0.000 0.450 130 N N 0.550 118.850 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 130 N C 1.404 176.464 175.510 -0.749 0.000 1.156 130 N CA -0.051 52.594 53.050 -0.675 0.000 0.839 130 N CB 0.069 38.204 38.487 -0.587 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.698 121.503 121.223 -0.696 0.000 1.997 131 L HA -0.210 4.130 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 1.774 56.432 54.840 -0.304 0.000 0.763 131 L CB -0.872 41.110 42.059 -0.128 0.000 0.890 131 L HN 0.046 nan 8.230 nan 0.000 0.434 132 S N -0.757 114.888 115.700 -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 0.034 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.540 120.898 120.400 -0.070 0.000 2.211 133 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 133 K C 1.717 178.306 176.600 -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 0.961 120.867 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 134 V C 0.784 176.903 176.094 0.042 0.000 1.090 134 V CA 0.510 62.832 62.300 0.037 0.000 1.101 134 V CB 0.604 32.492 31.823 0.109 0.000 0.743 134 V HN -0.055 nan 8.190 nan 0.000 0.468 135 V N 0.659 120.600 119.914 0.045 0.000 2.713 135 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 135 V C 0.025 176.140 176.094 0.036 0.000 1.052 135 V CA -0.652 61.660 62.300 0.020 0.000 0.967 135 V CB 1.727 33.544 31.823 -0.010 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.631 123.119 120.500 -0.020 0.000 2.888 136 R HA 0.499 4.839 4.340 -0.000 0.000 0.266 136 R C -2.825 173.405 176.300 -0.116 0.000 1.020 136 R CA -2.122 53.965 56.100 -0.022 0.000 0.963 136 R CB 1.371 31.670 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.076 nan 4.420 nan 0.000 0.260 137 P C 0.537 177.744 177.300 -0.155 0.000 1.172 137 P CA 1.397 64.406 63.100 -0.151 0.000 0.760 137 P CB 0.447 32.087 31.700 -0.101 0.000 0.773 138 G N 2.570 111.240 108.800 -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 0.609 119.110 118.700 -0.331 0.000 2.374 139 N HA 0.386 5.126 4.740 -0.000 0.000 0.241 139 N C -0.459 174.805 175.510 -0.411 0.000 1.262 139 N CA 0.505 53.370 53.050 -0.309 0.000 0.880 139 N CB 0.050 38.447 38.487 -0.150 0.000 1.105 139 N HN 0.346 nan 8.380 nan 0.000 0.438 140 Y N 0.346 120.609 120.300 -0.062 0.000 2.420 140 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 140 Y C 0.379 176.227 175.900 -0.086 0.000 1.094 140 Y CA -0.541 57.538 58.100 -0.036 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 0.217 4.387 4.170 -0.000 0.000 0.283 141 I C -1.334 174.969 176.117 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 38.814 38.000 0.108 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.671 127.039 120.300 0.112 0.000 2.313 142 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 142 Y C 0.255 176.215 175.900 0.099 0.000 1.071 142 Y CA -1.266 56.888 58.100 0.090 0.000 1.169 142 Y CB 1.022 39.518 38.460 0.059 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.553 123.276 120.570 0.255 0.000 2.582 143 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 143 I C -0.545 175.662 176.117 0.150 0.000 1.066 143 I CA -0.839 60.581 61.300 0.200 0.000 1.053 143 I CB 1.999 40.132 38.000 0.223 0.000 1.241 143 I HN 0.540 nan 8.210 nan 0.000 0.421 144 D N 4.784 125.264 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 144 D C -0.070 176.275 176.300 0.075 0.000 1.103 144 D CA 1.077 55.146 54.000 0.115 0.000 0.710 144 D CB -0.643 40.258 40.800 0.168 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.894 118.545 120.400 0.066 0.000 3.059 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 145 D C 1.107 177.409 176.300 0.004 0.000 1.079 145 D CA 1.848 55.870 54.000 0.037 0.000 0.986 145 D CB -1.480 39.331 40.800 0.018 0.000 1.090 145 D HN 1.235 nan 8.370 nan 0.000 0.428 146 G N 0.212 109.021 108.800 0.015 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 1.149 175.853 174.900 -0.326 0.000 0.981 146 G CA 0.498 45.489 45.100 -0.182 0.000 0.665 146 G HN 0.513 nan 8.290 nan 0.000 0.528 147 I N -0.756 119.706 120.570 -0.180 0.000 2.286 147 I HA 0.088 4.258 4.170 -0.000 0.000 0.245 147 I C 1.381 177.359 176.117 -0.231 0.000 1.104 147 I CA 0.722 61.861 61.300 -0.268 0.000 1.397 147 I CB -0.013 37.765 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.882 123.073 121.223 -0.053 0.000 2.264 148 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 148 L C -0.556 176.339 176.870 0.042 0.000 1.044 148 L CA 0.115 54.979 54.840 0.040 0.000 0.807 148 L CB 0.716 42.867 42.059 0.152 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.749 127.337 120.570 0.030 0.000 2.359 149 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 149 I C -0.607 175.625 176.117 0.191 0.000 1.018 149 I CA -0.426 60.950 61.300 0.126 0.000 1.173 149 I CB 1.031 39.038 38.000 0.012 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.043 127.410 121.223 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 -0.519 54.431 54.840 0.184 0.000 0.803 150 L CB 1.269 43.420 42.059 0.153 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.457 121.332 119.800 0.124 0.000 2.316 151 Q HA 0.406 4.746 4.340 -0.000 0.000 0.264 151 Q C -1.246 174.692 176.000 -0.102 0.000 0.987 151 Q CA -0.754 55.046 55.803 -0.005 0.000 0.852 151 Q CB 2.307 31.018 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.012 124.824 119.914 -0.169 0.000 2.479 152 V HA -0.027 4.093 4.120 -0.000 0.000 0.281 152 V C 0.657 176.635 176.094 -0.193 0.000 1.031 152 V CA 0.181 62.370 62.300 -0.185 0.000 1.038 152 V CB 1.125 32.827 31.823 -0.201 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.002 122.696 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 -0.000 0.000 0.208 153 Q C 0.677 176.587 176.000 -0.149 0.000 0.935 153 Q CA 0.820 56.536 55.803 -0.144 0.000 0.891 153 Q CB 0.683 29.351 28.738 -0.116 0.000 1.007 153 Q HN 0.897 nan 8.270 nan 0.000 0.548 154 S N -0.955 114.636 115.700 -0.182 0.000 2.611 154 S HA 0.415 4.885 4.470 -0.000 0.000 0.268 154 S C -1.287 173.168 174.600 -0.242 0.000 1.156 154 S CA -0.938 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 1.060 120.121 119.070 -0.016 0.000 2.911 155 H HA 0.373 4.928 4.556 -0.000 0.000 0.273 155 H C 1.109 176.444 175.328 0.012 0.000 1.157 155 H CA -0.165 55.876 56.048 -0.011 0.000 1.402 155 H CB 1.142 30.891 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.670 122.939 120.200 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 2.110 58.571 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 0.244 176.561 176.300 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 -1.114 119.081 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 158 E C 0.674 177.262 176.600 -0.020 0.000 1.024 158 E CA 0.856 57.236 56.400 -0.034 0.000 0.861 158 E CB 0.112 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 -0.883 118.917 119.800 -0.000 0.000 2.140 159 Q HA 0.127 4.466 4.340 -0.000 0.000 0.227 159 Q C -0.545 175.450 176.000 -0.007 0.000 0.798 159 Q CA 0.131 55.932 55.803 -0.003 0.000 0.987 159 Q CB 1.859 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 0.835 115.395 114.554 0.010 0.000 2.916 160 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 160 T C -0.942 173.780 174.700 0.038 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.505 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 2.338 123.554 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 161 L C 0.482 177.304 176.870 -0.079 0.000 1.014 161 L CA -0.880 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 2.601 122.744 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 162 E C -1.381 175.039 176.600 -0.299 0.000 1.037 162 E CA -0.455 55.758 56.400 -0.312 0.000 0.854 162 E CB 1.055 30.666 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.277 122.363 119.300 -0.356 0.000 2.614 163 C HA 0.452 4.911 4.460 -0.000 0.000 0.320 163 C C -0.008 174.880 174.990 -0.169 0.000 1.200 163 C CA -0.651 58.245 59.018 -0.203 0.000 1.700 163 C CB 1.698 29.359 27.740 -0.133 0.000 2.275 163 C HN 0.724 nan 8.230 nan 0.000 0.492 164 T N 1.803 116.302 114.554 -0.092 0.000 2.845 164 T HA 0.359 4.709 4.350 -0.000 0.000 0.288 164 T C -0.099 174.605 174.700 0.006 0.000 0.980 164 T CA -0.206 61.868 62.100 -0.043 0.000 1.071 164 T CB 0.868 69.723 68.868 -0.021 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.339 124.263 119.914 0.016 0.000 2.389 165 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 165 V C 1.782 177.904 176.094 0.047 0.000 1.049 165 V CA -0.035 62.292 62.300 0.044 0.000 0.932 165 V CB 0.573 32.418 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.935 115.530 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 166 T C 0.605 175.321 174.700 0.028 0.000 1.105 166 T CA 0.359 62.496 62.100 0.061 0.000 1.104 166 T CB -0.080 68.849 68.868 0.101 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.102 118.610 118.700 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 1.618 40.084 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.277 115.988 115.700 0.018 0.000 2.565 168 S HA 0.364 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 0.145 58.367 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 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 -0.000 0.000 0.313 169 H C -1.101 174.169 175.328 -0.097 0.000 1.103 169 H CA -0.367 55.640 56.048 -0.068 0.000 1.437 169 H CB 0.406 30.129 29.762 -0.064 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.976 120.253 114.554 -0.460 0.000 2.832 170 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 170 T C 0.387 174.697 174.700 -0.651 0.000 0.968 170 T CA -0.350 61.483 62.100 -0.445 0.000 1.107 170 T CB -0.226 68.464 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.522 120.792 120.570 -0.499 0.000 2.465 171 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 171 I C 0.320 176.233 176.117 -0.340 0.000 1.014 171 I CA -0.900 60.155 61.300 -0.408 0.000 1.093 171 I CB 2.034 39.836 38.000 -0.330 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.687 118.312 115.700 -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 0.577 63.782 63.200 0.009 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.055 121.599 120.400 0.238 0.000 2.488 173 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 173 D C 0.205 176.579 176.300 0.122 0.000 1.138 173 D CA 0.794 54.905 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 0.253 120.800 120.500 0.079 0.000 3.332 174 R HA -0.235 4.104 4.340 -0.000 0.000 0.263 174 R C -0.211 176.144 176.300 0.092 0.000 1.053 174 R CA 0.275 56.416 56.100 0.069 0.000 0.705 174 R CB -1.244 29.084 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.244 120.822 120.500 0.129 0.000 2.615 175 R HA 0.315 4.655 4.340 -0.000 0.000 0.270 175 R C 1.018 177.378 176.300 0.101 0.000 1.081 175 R CA 0.852 57.020 56.100 0.113 0.000 1.154 175 R CB 0.631 31.006 30.300 0.125 0.000 1.063 175 R HN 0.321 nan 8.270 nan 0.000 0.519 176 G N 0.433 109.280 108.800 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 44.807 45.100 0.053 0.000 0.835 176 G HN 0.490 nan 8.290 nan 0.000 0.556 177 V N 0.326 120.278 119.914 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 2.016 33.914 31.823 0.125 0.000 1.023 177 V HN 0.776 nan 8.190 nan 0.000 0.435 178 N N 2.733 121.492 118.700 0.098 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 -0.019 0.000 1.275 178 N CA -0.567 52.508 53.050 0.042 0.000 0.790 178 N CB 2.114 40.647 38.487 0.076 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.080 123.275 121.223 -0.046 0.000 2.480 179 L HA 0.329 4.669 4.340 -0.000 0.000 0.253 179 L C -1.827 174.985 176.870 -0.097 0.000 1.324 179 L CA -1.531 53.270 54.840 -0.065 0.000 0.916 179 L CB 1.014 43.090 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 1.090 178.328 177.300 -0.102 0.000 1.151 180 P CA 0.790 63.801 63.100 -0.148 0.000 0.787 180 P CB 0.509 32.062 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 -0.454 174.383 174.900 -0.106 0.000 1.112 181 G CA -0.015 45.015 45.100 -0.118 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.631 119.888 119.300 -0.072 0.000 2.547 182 C HA 0.409 4.869 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 -0.020 0.000 1.474 182 C CB 1.881 29.635 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 2.402 183 D HA 0.204 4.844 4.640 -0.000 0.000 0.235 183 D C 0.026 176.365 176.300 0.064 0.000 1.226 183 D CA 0.247 54.261 54.000 0.023 0.000 0.918 183 D CB 1.011 41.819 40.800 0.015 0.000 1.043 183 D HN 0.220 nan 8.370 nan 0.000 0.506 184 V N 2.973 122.917 119.914 0.050 0.000 2.555 184 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 184 V C 0.850 176.974 176.094 0.049 0.000 1.044 184 V CA -0.138 62.203 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 3.448 123.945 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 -0.000 0.000 0.269 185 D C 0.155 176.543 176.300 0.148 0.000 1.319 185 D CA -0.424 53.655 54.000 0.131 0.000 0.826 185 D CB -0.198 40.687 40.800 0.140 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 0.167 4.507 4.340 -0.000 0.000 0.287 186 L C -1.605 175.313 176.870 0.080 0.000 1.241 186 L CA -1.228 53.665 54.840 0.089 0.000 0.857 186 L CB -0.258 41.824 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 0.023 177.360 177.300 0.060 0.000 1.217 187 P CA -0.176 62.961 63.100 0.061 0.000 0.783 187 P CB 0.612 32.349 31.700 0.061 0.000 0.898 188 A N 1.393 124.239 122.820 0.043 0.000 1.930 188 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 188 A C 0.808 178.428 177.584 0.060 0.000 1.175 188 A CA 1.427 53.489 52.037 0.043 0.000 0.627 188 A CB -0.491 18.523 19.000 0.023 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.112 121.058 119.914 0.052 0.000 2.483 189 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 189 V C 0.389 176.514 176.094 0.053 0.000 1.027 189 V CA -0.306 62.024 62.300 0.050 0.000 0.855 189 V CB 1.455 33.301 31.823 0.038 0.000 0.995 189 V HN 0.570 nan 8.190 nan 0.000 0.424 190 S N 4.636 120.369 115.700 0.055 0.000 2.617 190 S HA 0.476 4.946 4.470 -0.000 0.000 0.259 190 S C 1.482 176.113 174.600 0.051 0.000 1.301 190 S CA 0.250 58.481 58.200 0.053 0.000 0.984 190 S CB 1.402 64.631 63.200 0.049 0.000 0.954 190 S HN 1.074 nan 8.310 nan 0.000 0.572 191 A N 0.840 123.689 122.820 0.049 0.000 1.930 191 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 191 A C 2.189 179.804 177.584 0.053 0.000 1.175 191 A CA 1.617 53.683 52.037 0.047 0.000 0.627 191 A CB -0.902 18.122 19.000 0.041 0.000 0.815 191 A HN 0.918 nan 8.150 nan 0.000 0.443 192 K N -0.394 120.038 120.400 0.053 0.000 2.057 192 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 192 K C 1.242 177.905 176.600 0.104 0.000 1.049 192 K CA 1.668 57.996 56.287 0.068 0.000 0.931 192 K CB -0.260 32.276 32.500 0.059 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.440 193 D N 0.533 120.982 120.400 0.082 0.000 2.123 193 D HA -0.168 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 1.070 55.109 54.000 0.066 0.000 0.833 193 D CB -0.135 40.693 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.158 120.695 120.500 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 0.765 56.901 56.100 0.060 0.000 0.959 194 R CB -0.151 30.181 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.785 120.771 119.914 0.120 0.000 2.871 195 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 195 V C 1.186 177.445 176.094 0.275 0.000 1.082 195 V CA 1.536 63.950 62.300 0.190 0.000 1.105 195 V CB -0.229 31.691 31.823 0.162 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.098 120.618 120.400 0.200 0.000 2.137 196 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 196 D C 2.145 178.421 176.300 -0.040 0.000 0.970 196 D CA 0.949 55.022 54.000 0.121 0.000 0.837 196 D CB -0.099 40.735 40.800 0.056 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.397 121.608 121.223 -0.020 0.000 2.046 197 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 197 L C 2.455 179.320 176.870 -0.008 0.000 1.077 197 L CA 0.941 55.756 54.840 -0.043 0.000 0.747 197 L CB -0.266 41.779 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 2.005 178.040 176.000 0.059 0.000 0.978 198 Q CA 1.825 57.661 55.803 0.055 0.000 0.844 198 Q CB -0.462 28.328 28.738 0.087 0.000 0.898 198 Q HN 0.448 nan 8.270 nan 0.000 0.426 199 F N -0.372 119.540 119.950 -0.064 0.000 2.134 199 F HA -0.007 4.520 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 1.860 59.789 58.000 -0.119 0.000 1.264 199 F CB -0.590 38.208 39.000 -0.337 0.000 1.001 199 F HN 0.159 nan 8.300 nan 0.000 0.479 200 G N -0.012 108.741 108.800 -0.078 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 1.700 176.489 174.900 -0.186 0.000 1.158 200 G CA 1.158 46.154 45.100 -0.174 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.705 120.539 119.914 -0.132 0.000 2.343 201 V HA -0.179 3.941 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 2.247 64.483 62.300 -0.108 0.000 1.036 201 V CB -0.568 31.216 31.823 -0.065 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.273 119.826 120.200 -0.169 0.000 2.077 202 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 202 E C 2.040 178.495 176.600 -0.242 0.000 0.989 202 E CA 1.058 57.348 56.400 -0.182 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 -0.652 118.922 119.800 -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 0.577 56.177 55.803 -0.339 0.000 0.946 203 Q CB 0.870 29.293 28.738 -0.525 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.460 110.155 108.800 -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 45.425 45.100 -0.123 0.000 0.922 204 G HN 0.376 nan 8.290 nan 0.000 0.503 205 V N -2.699 117.140 119.914 -0.126 0.000 2.843 205 V HA 0.333 4.453 4.120 -0.000 0.000 0.305 205 V C 1.351 177.387 176.094 -0.098 0.000 1.065 205 V CA 0.538 62.771 62.300 -0.112 0.000 1.116 205 V CB 1.008 32.753 31.823 -0.131 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.559 123.905 120.400 -0.090 0.000 2.117 206 D HA 0.013 4.653 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 2.126 56.083 54.000 -0.071 0.000 0.828 206 D CB 0.113 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 -0.812 118.718 119.600 -0.115 0.000 2.622 207 M HA 0.460 4.940 4.480 -0.000 0.000 0.276 207 M C -1.669 174.518 176.300 -0.189 0.000 1.265 207 M CA -0.915 54.321 55.300 -0.107 0.000 0.850 207 M CB 2.997 35.567 32.600 -0.049 0.000 1.720 207 M HN -0.375 nan 8.290 nan 0.000 0.465 208 I N 2.414 122.925 120.570 -0.099 0.000 2.378 208 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 208 I C -1.326 174.855 176.117 0.106 0.000 0.992 208 I CA -0.374 60.870 61.300 -0.093 0.000 1.154 208 I CB 1.456 39.429 38.000 -0.044 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.561 124.500 119.950 -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 -1.446 56.555 58.000 0.002 0.000 1.161 209 F CB 0.718 39.729 39.000 0.017 0.000 1.265 209 F HN 0.456 nan 8.300 nan 0.000 0.530 210 A N 3.149 126.082 122.820 0.187 0.000 2.310 210 A HA 0.499 4.819 4.320 -0.000 0.000 0.300 210 A C 0.512 178.164 177.584 0.114 0.000 1.269 210 A CA -0.350 51.754 52.037 0.112 0.000 0.909 210 A CB -0.106 18.939 19.000 0.076 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.459 117.235 115.700 0.125 0.000 2.579 211 S HA 0.320 4.790 4.470 -0.000 0.000 0.275 211 S C 0.250 174.986 174.600 0.227 0.000 1.345 211 S CA 0.031 58.323 58.200 0.154 0.000 1.031 211 S CB -0.152 63.127 63.200 0.132 0.000 0.892 211 S HN 1.203 nan 8.310 nan 0.000 0.529 212 F N 0.935 120.893 119.950 0.014 0.000 2.943 212 F HA -0.165 4.362 4.527 -0.000 0.000 0.258 212 F C -0.405 175.397 175.800 0.003 0.000 0.995 212 F CA -0.285 57.718 58.000 0.004 0.000 0.896 212 F CB -1.160 37.837 39.000 -0.004 0.000 0.821 212 F HN 0.425 nan 8.300 nan 0.000 0.828 213 I N 3.992 124.549 120.570 -0.022 0.000 2.347 213 I HA 0.039 4.209 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 -0.091 61.167 61.300 -0.071 0.000 1.314 213 I CB 0.766 38.753 38.000 -0.022 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.260 124.625 120.500 -0.224 0.000 2.115 214 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 214 R C 0.689 176.926 176.300 -0.106 0.000 1.100 214 R CA 0.467 56.448 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 0.427 175.008 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.826 58.200 -0.047 0.000 0.827 215 S CB 1.764 64.940 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.801 123.607 122.820 -0.024 0.000 1.933 216 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 216 A C 1.948 179.525 177.584 -0.012 0.000 1.175 216 A CA 1.835 53.862 52.037 -0.017 0.000 0.628 216 A CB -1.138 17.853 19.000 -0.015 0.000 0.814 216 A HN 1.007 nan 8.150 nan 0.000 0.444 217 E N -0.424 119.769 120.200 -0.012 0.000 2.110 217 E HA -0.277 4.072 4.350 -0.000 0.000 0.193 217 E C 2.133 178.730 176.600 -0.005 0.000 0.988 217 E CA 1.351 57.746 56.400 -0.008 0.000 0.804 217 E CB -0.223 29.473 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.171 119.964 119.800 -0.010 0.000 2.124 218 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 218 Q C 2.228 178.228 176.000 -0.000 0.000 0.977 218 Q CA 1.726 57.526 55.803 -0.006 0.000 0.850 218 Q CB 0.174 28.901 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 2.316 178.412 176.094 0.004 0.000 1.051 219 V CA 1.858 64.159 62.300 0.003 0.000 1.036 219 V CB -1.283 30.540 31.823 0.001 0.000 0.654 219 V HN 0.574 nan 8.190 nan 0.000 0.451 220 G N -0.188 108.613 108.800 0.001 0.000 2.422 220 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 220 G HA3 -0.244 3.716 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 1.009 46.111 45.100 0.002 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.254 120.658 120.400 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 -0.332 40.475 40.800 0.012 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.907 120.827 119.914 0.010 0.000 2.343 222 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 222 V C 2.479 178.575 176.094 0.004 0.000 1.051 222 V CA 1.360 63.665 62.300 0.009 0.000 1.036 222 V CB -0.387 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 0.999 121.502 120.500 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 1.929 58.031 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 0.532 nan 8.270 nan 0.000 0.440 224 K N -0.799 119.603 120.400 0.004 0.000 2.103 224 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 224 K C 1.810 178.414 176.600 0.007 0.000 1.052 224 K CA 1.114 57.405 56.287 0.005 0.000 0.945 224 K CB -0.154 32.350 32.500 0.007 0.000 0.722 224 K HN 0.213 nan 8.250 nan 0.000 0.443 225 A N 1.249 124.073 122.820 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 1.090 53.132 52.037 0.010 0.000 0.635 225 A CB -0.529 18.478 19.000 0.012 0.000 0.810 225 A HN 0.313 nan 8.150 nan 0.000 0.446 226 L N -1.331 119.891 121.223 -0.003 0.000 2.093 226 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 226 L C 1.652 178.517 176.870 -0.007 0.000 1.085 226 L CA 0.692 55.526 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 -0.822 107.976 108.800 -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 -2.134 172.764 174.900 -0.003 0.000 1.353 227 G CA -0.245 44.855 45.100 -0.001 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.024 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.668 64.767 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 -0.772 119.623 120.400 -0.008 0.000 2.209 229 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 229 K C 1.893 178.482 176.600 -0.019 0.000 1.048 229 K CA 1.493 57.772 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 1.579 110.368 108.800 -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 1.281 176.170 174.900 -0.017 0.000 1.131 230 G CA -0.376 44.710 45.100 -0.024 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.017 120.510 120.500 -0.011 0.000 2.152 231 R HA 0.001 4.340 4.340 -0.000 0.000 0.232 231 R C 0.486 176.784 176.300 -0.004 0.000 1.117 231 R CA 1.381 57.478 56.100 -0.005 0.000 0.981 231 R CB -0.129 30.170 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.877 121.273 120.400 -0.007 0.000 2.340 232 D HA 0.203 4.843 4.640 -0.000 0.000 0.217 232 D C 0.226 176.521 176.300 -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 1.120 121.681 120.570 -0.016 0.000 2.441 233 I HA 0.103 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 -0.339 60.947 61.300 -0.023 0.000 1.381 233 I CB 0.945 38.921 38.000 -0.040 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.661 126.261 119.600 -0.001 0.000 2.200 234 M HA 0.324 4.804 4.480 -0.000 0.000 0.355 234 M C -0.468 175.850 176.300 0.031 0.000 1.283 234 M CA 0.207 55.519 55.300 0.020 0.000 1.124 234 M CB 0.583 33.205 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 0.075 0.000 1.036 235 I CA -0.594 60.737 61.300 0.051 0.000 1.221 235 I CB 0.617 38.636 38.000 0.031 0.000 1.385 235 I HN 0.464 nan 8.210 nan 0.000 0.472 236 I N 5.768 126.419 120.570 0.135 0.000 2.315 236 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 236 I C 0.021 176.190 176.117 0.086 0.000 1.006 236 I CA -0.445 60.930 61.300 0.126 0.000 1.265 236 I CB 1.042 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 6.695 126.014 119.300 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 -0.474 27.272 27.740 0.009 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.539 123.944 120.400 0.007 0.000 2.339 238 K HA 0.392 4.712 4.320 -0.000 0.000 0.286 238 K C -0.296 176.314 176.600 0.017 0.000 1.050 238 K CA 0.002 56.288 56.287 -0.002 0.000 0.956 238 K CB 0.507 33.023 32.500 0.028 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.035 124.607 120.570 0.003 0.000 2.306 239 I HA 0.083 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 61.430 61.300 0.004 0.000 1.221 239 I CB 0.754 38.744 38.000 -0.017 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.025 124.272 120.200 0.077 0.000 2.606 240 E HA 0.073 4.423 4.350 -0.000 0.000 0.224 240 E C -0.154 176.541 176.600 0.157 0.000 0.930 240 E CA -0.120 56.358 56.400 0.130 0.000 1.125 240 E CB 0.678 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 -0.808 117.957 118.700 0.109 0.000 3.102 241 N HA 0.075 4.815 4.740 -0.000 0.000 0.299 241 N C 0.442 175.986 175.510 0.056 0.000 1.482 241 N CA -0.647 52.469 53.050 0.109 0.000 0.785 241 N CB 0.488 39.053 38.487 0.130 0.000 1.680 241 N HN -0.177 nan 8.380 nan 0.000 0.594 242 H N -0.693 118.376 119.070 -0.001 0.000 2.290 242 H HA -0.020 4.536 4.556 -0.000 0.000 0.298 242 H C 1.504 176.810 175.328 -0.036 0.000 1.087 242 H CA 2.291 58.332 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 -0.780 119.066 119.800 0.077 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 1.176 56.981 55.803 0.003 0.000 0.850 243 Q CB -0.263 28.445 28.738 -0.049 0.000 0.901 243 Q HN 0.672 nan 8.270 nan 0.000 0.422 244 G N -0.189 108.556 108.800 -0.091 0.000 2.418 244 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 244 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 244 G C 1.453 176.306 174.900 -0.079 0.000 1.158 244 G CA 0.911 45.959 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 2.240 64.468 62.300 -0.120 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 0.309 120.020 119.800 -0.149 0.000 2.124 246 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 246 Q C 1.255 177.219 176.000 -0.059 0.000 0.977 246 Q CA 1.572 57.313 55.803 -0.104 0.000 0.850 246 Q CB -0.067 28.631 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 0.347 38.811 38.487 -0.038 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.260 121.804 120.570 -0.043 0.000 2.286 248 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 248 I C 1.401 177.500 176.117 -0.029 0.000 1.115 248 I CA 1.610 62.888 61.300 -0.037 0.000 1.392 248 I CB 0.048 38.024 38.000 -0.040 0.000 1.065 248 I HN 0.011 nan 8.210 nan 0.000 0.418 249 D N -0.084 120.300 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 249 D C 2.450 178.738 176.300 -0.021 0.000 0.989 249 D CA 1.841 55.828 54.000 -0.022 0.000 0.827 249 D CB -0.440 40.347 40.800 -0.022 0.000 0.966 249 D HN 0.514 nan 8.370 nan 0.000 0.456 250 S N 0.568 116.255 115.700 -0.022 0.000 2.382 250 S HA -0.109 4.361 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 0.530 58.718 58.200 -0.020 0.000 0.991 250 S CB -0.662 62.526 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.320 121.877 120.570 -0.022 0.000 2.226 251 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 251 I C 2.456 178.564 176.117 -0.015 0.000 1.100 251 I CA 1.263 62.551 61.300 -0.020 0.000 1.374 251 I CB -0.368 37.616 38.000 -0.026 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.238 120.798 120.570 -0.016 0.000 2.226 252 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 252 I C 2.640 178.751 176.117 -0.009 0.000 1.100 252 I CA 1.116 62.409 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 2.081 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.378 57.772 56.400 -0.011 0.000 0.803 253 E CB -0.140 29.551 29.700 -0.014 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.848 121.044 120.200 -0.007 0.000 2.106 254 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 254 E C 1.331 177.932 176.600 0.001 0.000 0.984 254 E CA 0.424 56.822 56.400 -0.004 0.000 0.806 254 E CB -0.445 29.252 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 -0.475 57.731 58.200 0.009 0.000 0.985 255 S CB 1.072 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 0.225 120.637 120.400 0.020 0.000 2.369 256 D HA 0.329 4.969 4.640 -0.000 0.000 0.211 256 D C 0.759 177.074 176.300 0.025 0.000 1.077 256 D CA 0.679 54.693 54.000 0.024 0.000 0.842 256 D CB 0.591 41.409 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 0.346 4.306 3.960 -0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 -0.000 0.000 0.296 257 G C -1.949 172.951 174.900 -0.000 0.000 1.399 257 G CA -0.686 44.422 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 -0.266 175.804 176.117 -0.079 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 5.216 124.754 119.600 -0.103 0.000 2.294 259 M HA 0.421 4.901 4.480 -0.000 0.000 0.335 259 M C -1.190 175.064 176.300 -0.077 0.000 1.079 259 M CA -0.789 54.428 55.300 -0.138 0.000 0.982 259 M CB 1.764 34.217 32.600 -0.245 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.891 124.768 119.914 -0.061 0.000 2.313 260 V HA 0.253 4.373 4.120 -0.000 0.000 0.252 260 V C 0.527 176.605 176.094 -0.026 0.000 1.112 260 V CA -0.466 61.815 62.300 -0.033 0.000 0.984 260 V CB 0.012 31.822 31.823 -0.022 0.000 1.157 260 V HN 0.870 nan 8.190 nan 0.000 0.493 261 A N 5.442 128.254 122.820 -0.013 0.000 2.922 261 A HA 0.333 4.653 4.320 -0.000 0.000 0.298 261 A C 1.473 179.070 177.584 0.021 0.000 1.588 261 A CA -0.330 51.708 52.037 0.002 0.000 1.288 261 A CB -0.303 18.709 19.000 0.020 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.559 122.068 120.500 0.015 0.000 2.092 262 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 262 R C 2.298 178.617 176.300 0.032 0.000 1.119 262 R CA 1.440 57.553 56.100 0.022 0.000 0.970 262 R CB -0.094 30.215 30.300 0.015 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.344 110.165 108.800 0.035 0.000 2.433 263 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 263 G HA3 -0.261 3.699 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 0.948 46.072 45.100 0.041 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.241 120.673 120.400 0.055 0.000 2.117 264 D HA -0.060 4.580 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 0.953 122.222 121.223 0.077 0.000 2.083 265 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 265 L C 2.416 179.329 176.870 0.071 0.000 1.083 265 L CA 1.402 56.286 54.840 0.074 0.000 0.752 265 L CB -0.547 41.542 42.059 0.049 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 0.061 0.000 2.422 266 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 266 G HA3 -0.205 3.755 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 1.022 46.157 45.100 0.058 0.000 0.769 266 G HN 0.337 nan 8.290 nan 0.000 0.547 267 V N 0.620 120.592 119.914 0.096 0.000 2.323 267 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 267 V C 2.639 178.838 176.094 0.176 0.000 1.041 267 V CA 1.714 64.104 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 -0.078 120.202 120.200 0.133 0.000 2.110 268 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 268 E C 0.443 177.113 176.600 0.118 0.000 0.988 268 E CA 0.953 57.424 56.400 0.118 0.000 0.804 268 E CB 0.093 29.876 29.700 0.139 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.481 121.119 120.570 0.114 0.000 2.689 269 I HA 0.205 4.374 4.170 -0.000 0.000 0.299 269 I C -2.510 173.662 176.117 0.091 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 -0.171 62.967 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 3.958 126.801 122.820 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 0.023 0.000 1.181 271 A CA 1.467 53.522 52.037 0.030 0.000 0.623 271 A CB -1.069 17.944 19.000 0.022 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.576 120.788 120.200 0.020 0.000 2.333 272 E HA -0.215 4.134 4.350 -0.000 0.000 0.198 272 E C 1.424 178.035 176.600 0.017 0.000 1.007 272 E CA 1.519 57.929 56.400 0.016 0.000 0.845 272 E CB -0.264 29.444 29.700 0.014 0.000 0.766 272 E HN 0.598 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 2.114 178.722 176.600 0.013 0.000 1.051 273 K CA 0.650 56.948 56.287 0.018 0.000 0.970 273 K CB 0.166 32.681 32.500 0.026 0.000 0.755 273 K HN -0.067 nan 8.250 nan 0.000 0.465 274 V N 0.815 120.739 119.914 0.018 0.000 2.453 274 V HA -0.258 3.862 4.120 -0.000 0.000 0.252 274 V C 2.044 178.144 176.094 0.010 0.000 1.068 274 V CA 1.523 63.831 62.300 0.015 0.000 1.070 274 V CB -0.492 31.343 31.823 0.020 0.000 0.664 274 V HN 0.083 nan 8.190 nan 0.000 0.461 275 V N -0.298 119.623 119.914 0.012 0.000 2.295 275 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 275 V C 2.402 178.501 176.094 0.008 0.000 1.049 275 V CA 1.976 64.283 62.300 0.012 0.000 1.024 275 V CB -0.499 31.332 31.823 0.014 0.000 0.648 275 V HN 0.436 nan 8.190 nan 0.000 0.447 276 V N 0.440 120.357 119.914 0.004 0.000 2.343 276 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 276 V C 2.722 178.812 176.094 -0.007 0.000 1.051 276 V CA 1.952 64.251 62.300 -0.002 0.000 1.036 276 V CB -1.232 30.589 31.823 -0.004 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.793 122.022 122.820 -0.009 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 -0.009 0.000 1.175 277 A CA 2.130 54.158 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 -0.269 119.531 119.800 -0.001 0.000 2.050 278 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 278 Q C 2.025 178.029 176.000 0.008 0.000 0.980 278 Q CA 1.928 57.734 55.803 0.004 0.000 0.840 278 Q CB -0.121 28.623 28.738 0.010 0.000 0.898 278 Q HN 0.684 nan 8.270 nan 0.000 0.424 279 K N -0.016 120.389 120.400 0.008 0.000 2.026 279 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 279 K C 2.059 178.659 176.600 0.000 0.000 1.048 279 K CA 1.468 57.759 56.287 0.007 0.000 0.929 279 K CB -0.122 32.380 32.500 0.002 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.652 121.218 120.570 -0.006 0.000 2.202 280 I HA -0.275 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 0.933 62.226 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 0.151 121.368 121.223 -0.009 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 0.000 0.000 1.085 281 L CA 1.762 56.596 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 -1.597 118.979 120.570 0.010 0.000 2.252 282 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 282 I C 2.413 178.555 176.117 0.041 0.000 1.102 282 I CA 1.095 62.411 61.300 0.028 0.000 1.385 282 I CB -0.287 37.738 38.000 0.042 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.521 116.241 115.700 0.033 0.000 2.368 283 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 283 S C 1.962 176.576 174.600 0.022 0.000 1.030 283 S CA 1.272 59.493 58.200 0.034 0.000 0.999 283 S CB -0.136 63.068 63.200 0.007 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.216 120.621 120.400 0.007 0.000 2.097 284 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 284 K C 2.303 178.903 176.600 0.000 0.000 1.049 284 K CA 1.229 57.516 56.287 -0.000 0.000 0.933 284 K CB -0.312 32.183 32.500 -0.008 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.875 120.177 119.300 0.003 0.000 2.446 285 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 285 C C 2.181 177.171 174.990 0.001 0.000 1.275 285 C CA 0.778 59.796 59.018 0.001 0.000 1.727 285 C CB -1.207 26.533 27.740 0.000 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.520 119.232 118.700 0.020 0.000 2.120 286 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 286 N C 1.573 177.075 175.510 -0.014 0.000 1.024 286 N CA 1.203 54.265 53.050 0.020 0.000 0.852 286 N CB -0.128 38.430 38.487 0.119 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.271 121.185 119.914 -0.000 0.000 2.358 287 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 287 V C 2.176 178.253 176.094 -0.029 0.000 1.047 287 V CA 1.781 64.070 62.300 -0.018 0.000 1.035 287 V CB -0.679 31.142 31.823 -0.004 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.411 122.397 122.820 -0.019 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 -0.015 0.000 0.716 288 A CB -0.773 18.221 19.000 -0.010 0.000 0.794 288 A HN 1.287 nan 8.150 nan 0.000 0.465 289 G N -0.470 108.306 108.800 -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 0.783 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 0.327 120.719 120.400 -0.013 0.000 2.318 290 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 -2.253 54.033 56.287 -0.002 0.000 0.808 290 K CB 2.748 35.248 32.500 0.001 0.000 1.189 290 K HN -0.034 nan 8.250 nan 0.000 0.428 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.912 176.386 177.300 -0.003 0.000 1.204 291 P CA -0.256 62.847 63.100 0.005 0.000 0.768 291 P CB 0.865 32.577 31.700 0.021 0.000 0.842 292 V N 4.983 124.892 119.914 -0.008 0.000 2.709 292 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 292 V C -0.717 175.359 176.094 -0.029 0.000 1.062 292 V CA -0.957 61.331 62.300 -0.019 0.000 0.901 292 V CB 1.577 33.396 31.823 -0.007 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.191 126.725 120.570 -0.059 0.000 2.433 293 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 293 I C -0.322 175.757 176.117 -0.063 0.000 1.001 293 I CA -0.390 60.866 61.300 -0.074 0.000 1.119 293 I CB 1.715 39.625 38.000 -0.149 0.000 1.289 293 I HN 0.623 nan 8.210 nan 0.000 0.438 294 C N 6.316 125.592 119.300 -0.040 0.000 2.285 294 C HA 0.864 5.324 4.460 -0.000 0.000 0.335 294 C C 0.394 175.366 174.990 -0.030 0.000 1.267 294 C CA -0.123 58.878 59.018 -0.029 0.000 1.762 294 C CB -0.642 27.090 27.740 -0.013 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.817 127.620 122.820 -0.029 0.000 2.401 295 A HA 0.920 5.240 4.320 -0.000 0.000 0.310 295 A C -0.170 177.412 177.584 -0.003 0.000 1.075 295 A CA -0.141 51.883 52.037 -0.021 0.000 0.746 295 A CB 1.032 20.009 19.000 -0.038 0.000 1.277 295 A HN 1.336 nan 8.150 nan 0.000 0.425 296 T N 1.336 115.893 114.554 0.005 0.000 0.554 296 T HA -0.086 4.264 4.350 -0.000 0.000 0.772 296 T C 0.104 174.811 174.700 0.011 0.000 0.992 296 T CA 0.487 62.595 62.100 0.014 0.000 4.069 296 T CB -1.132 67.749 68.868 0.021 0.000 2.299 296 T HN 1.487 nan 8.240 nan 0.000 0.397 297 Q N 0.094 119.900 119.800 0.010 0.000 2.452 297 Q HA -0.271 4.069 4.340 -0.000 0.000 0.248 297 Q C 1.556 177.554 176.000 -0.002 0.000 0.874 297 Q CA 1.515 57.322 55.803 0.006 0.000 1.208 297 Q CB -1.076 27.671 28.738 0.015 0.000 1.569 297 Q HN 0.817 nan 8.270 nan 0.000 0.579 298 M N -0.490 119.107 119.600 -0.005 0.000 2.117 298 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 298 M C 1.065 177.353 176.300 -0.021 0.000 1.065 298 M CA 1.521 56.815 55.300 -0.010 0.000 1.114 298 M CB 0.166 32.761 32.600 -0.008 0.000 1.361 298 M HN 0.235 nan 8.290 nan 0.000 0.408 299 L N -0.387 120.818 121.223 -0.030 0.000 2.913 299 L HA 0.158 4.498 4.340 -0.000 0.000 0.283 299 L C 1.031 177.861 176.870 -0.067 0.000 1.336 299 L CA -0.332 54.476 54.840 -0.053 0.000 0.815 299 L CB 0.460 42.485 42.059 -0.057 0.000 1.188 299 L HN 0.086 nan 8.230 nan 0.000 0.551 300 E N 0.944 121.116 120.200 -0.047 0.000 2.118 300 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 300 E C 2.088 178.635 176.600 -0.089 0.000 0.992 300 E CA 2.002 58.371 56.400 -0.053 0.000 0.804 300 E CB 0.277 29.981 29.700 0.007 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.545 115.141 115.700 -0.023 0.000 2.474 301 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 301 S C 1.820 176.393 174.600 -0.044 0.000 0.997 301 S CA 0.809 59.044 58.200 0.057 0.000 0.949 301 S CB -0.177 63.065 63.200 0.070 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 -0.130 0.000 2.618 302 M HA 0.052 4.532 4.480 -0.000 0.000 0.240 302 M C 1.380 177.602 176.300 -0.129 0.000 1.123 302 M CA 0.511 55.743 55.300 -0.114 0.000 1.060 302 M CB -0.473 32.050 32.600 -0.127 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.272 114.035 114.554 -0.410 0.000 2.833 303 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 303 T C 0.840 175.212 174.700 -0.547 0.000 1.054 303 T CA 1.410 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 0.121 0.000 2.432 304 Y HA 0.448 4.998 4.550 -0.000 0.000 0.252 304 Y C 0.621 176.683 175.900 0.270 0.000 1.097 304 Y CA -1.219 56.971 58.100 0.149 0.000 1.250 304 Y CB -0.114 38.388 38.460 0.071 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.616 121.482 118.700 0.278 0.000 2.292 305 N HA 0.217 4.957 4.740 -0.000 0.000 0.303 305 N C -2.261 173.038 175.510 -0.353 0.000 1.140 305 N CA -2.043 51.053 53.050 0.077 0.000 0.788 305 N CB 2.100 40.605 38.487 0.029 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.070 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.818 177.300 -0.393 0.000 1.150 306 P CA 1.258 63.859 63.100 -0.832 0.000 0.800 306 P CB 0.559 31.934 31.700 -0.541 0.000 0.787 307 R N -0.220 120.105 120.500 -0.291 0.000 2.744 307 R HA 0.485 4.825 4.340 -0.000 0.000 0.279 307 R C -2.540 173.571 176.300 -0.315 0.000 0.977 307 R CA -2.208 53.707 56.100 -0.309 0.000 0.906 307 R CB 2.060 32.268 30.300 -0.153 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 -0.497 176.702 177.300 -0.168 0.000 1.258 308 P CA -0.454 62.464 63.100 -0.302 0.000 0.811 308 P CB 0.918 32.377 31.700 -0.401 0.000 1.063 309 T N -0.506 113.988 114.554 -0.101 0.000 2.813 309 T HA 0.155 4.504 4.350 -0.000 0.000 0.297 309 T C 1.504 176.178 174.700 -0.044 0.000 1.036 309 T CA -0.531 61.536 62.100 -0.054 0.000 1.044 309 T CB 0.433 69.285 68.868 -0.028 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.501 121.989 120.500 -0.021 0.000 2.081 310 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 310 R C 2.721 179.020 176.300 -0.001 0.000 1.131 310 R CA 1.588 57.685 56.100 -0.005 0.000 0.960 310 R CB -1.853 28.450 30.300 0.005 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.335 124.153 122.820 -0.002 0.000 1.933 311 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 311 A C 2.077 179.660 177.584 -0.003 0.000 1.175 311 A CA 1.483 53.522 52.037 0.002 0.000 0.628 311 A CB -0.317 18.684 19.000 0.003 0.000 0.814 311 A HN 0.379 nan 8.150 nan 0.000 0.444 312 E N -0.540 119.650 120.200 -0.017 0.000 2.047 312 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 312 E C 1.986 178.572 176.600 -0.023 0.000 0.987 312 E CA 1.244 57.629 56.400 -0.026 0.000 0.799 312 E CB -0.235 29.436 29.700 -0.049 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.915 120.817 119.914 -0.021 0.000 2.295 313 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 313 V C 2.458 178.554 176.094 0.003 0.000 1.049 313 V CA 1.973 64.273 62.300 -0.000 0.000 1.024 313 V CB -0.536 31.299 31.823 0.020 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.080 115.628 115.700 0.013 0.000 2.383 314 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 314 S C 1.867 176.475 174.600 0.014 0.000 1.030 314 S CA 2.185 60.401 58.200 0.027 0.000 1.002 314 S CB -0.493 62.730 63.200 0.038 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.380 120.783 120.400 0.004 0.000 2.097 315 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 315 D C 1.902 178.188 176.300 -0.022 0.000 0.989 315 D CA 1.512 55.512 54.000 -0.001 0.000 0.827 315 D CB -0.330 40.469 40.800 -0.001 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.741 120.636 119.914 -0.032 0.000 2.343 316 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 316 V C 2.576 178.601 176.094 -0.114 0.000 1.051 316 V CA 1.729 63.998 62.300 -0.051 0.000 1.036 316 V CB -0.993 30.811 31.823 -0.032 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.547 123.277 122.820 -0.151 0.000 1.877 317 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 317 A C 2.101 179.372 177.584 -0.521 0.000 1.186 317 A CA 1.968 53.794 52.037 -0.352 0.000 0.620 317 A CB -0.677 18.169 19.000 -0.257 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.421 119.029 118.700 -0.153 0.000 2.223 318 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 318 N C 1.879 177.406 175.510 0.029 0.000 1.016 318 N CA 1.359 54.445 53.050 0.060 0.000 0.863 318 N CB -0.443 38.125 38.487 0.134 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.924 123.726 122.820 -0.030 0.000 1.933 319 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 319 A C 2.526 180.108 177.584 -0.003 0.000 1.175 319 A CA 1.181 53.214 52.037 -0.006 0.000 0.628 319 A CB -0.666 18.323 19.000 -0.018 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.973 118.889 119.914 -0.085 0.000 2.343 320 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 320 V C 2.310 178.451 176.094 0.079 0.000 1.051 320 V CA 1.902 64.163 62.300 -0.065 0.000 1.036 320 V CB -1.065 30.644 31.823 -0.190 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.911 120.911 119.950 0.083 0.000 2.171 321 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 321 F C 2.232 178.076 175.800 0.074 0.000 1.090 321 F CA 1.066 59.116 58.000 0.083 0.000 1.293 321 F CB -1.397 37.631 39.000 0.046 0.000 1.013 321 F HN 0.253 nan 8.300 nan 0.000 0.486 322 N N -0.721 118.118 118.700 0.232 0.000 2.289 322 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 322 N C 1.451 177.070 175.510 0.182 0.000 1.016 322 N CA 0.810 53.946 53.050 0.143 0.000 0.872 322 N CB -0.165 38.379 38.487 0.095 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.150 108.807 108.800 0.262 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 -0.003 174.990 174.900 0.156 0.000 1.000 323 G CA -0.068 45.243 45.100 0.351 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.060 122.935 122.820 0.092 0.000 2.477 324 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 324 A C 1.085 178.678 177.584 0.016 0.000 1.078 324 A CA 1.043 53.104 52.037 0.040 0.000 0.770 324 A CB 0.219 19.232 19.000 0.022 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.349 120.752 120.400 0.005 0.000 2.117 325 D HA -0.021 4.618 4.640 -0.000 0.000 0.197 325 D C 0.131 176.434 176.300 0.006 0.000 0.987 325 D CA 1.623 55.623 54.000 0.001 0.000 0.829 325 D CB -0.006 40.795 40.800 0.002 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.042 119.259 119.300 0.003 0.000 2.712 326 C HA 0.688 5.148 4.460 -0.000 0.000 0.308 326 C C -0.193 174.795 174.990 -0.004 0.000 1.201 326 C CA -1.222 57.800 59.018 0.005 0.000 1.554 326 C CB 1.480 29.227 27.740 0.012 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.688 120.603 119.914 0.002 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 0.010 0.000 1.077 327 V CA -0.691 61.608 62.300 -0.002 0.000 0.977 327 V CB 1.775 33.594 31.823 -0.006 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.853 122.458 119.600 0.008 0.000 2.518 328 M HA 0.744 5.223 4.480 -0.000 0.000 0.300 328 M C -2.120 174.196 176.300 0.027 0.000 1.175 328 M CA -0.628 54.686 55.300 0.024 0.000 0.890 328 M CB 2.246 34.852 32.600 0.010 0.000 1.710 328 M HN 0.743 nan 8.290 nan 0.000 0.453 329 L N 2.439 123.687 121.223 0.042 0.000 2.362 329 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 329 L C -0.196 176.701 176.870 0.046 0.000 0.998 329 L CA -0.285 54.576 54.840 0.035 0.000 0.820 329 L CB 2.184 44.263 42.059 0.033 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.065 116.784 115.700 0.032 0.000 3.026 330 S HA 0.152 4.622 4.470 -0.000 0.000 0.169 330 S C 1.571 176.183 174.600 0.021 0.000 0.680 330 S CA 0.470 58.696 58.200 0.042 0.000 0.826 330 S CB -0.095 63.131 63.200 0.044 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.239 110.037 108.800 -0.003 0.000 2.422 331 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.218 331 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.218 331 G C 1.037 175.904 174.900 -0.056 0.000 1.140 331 G CA 0.875 45.957 45.100 -0.031 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.248 120.411 120.200 -0.061 0.000 2.160 332 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 332 E C 2.715 179.296 176.600 -0.031 0.000 0.991 332 E CA 1.751 58.106 56.400 -0.075 0.000 0.810 332 E CB -0.229 29.437 29.700 -0.057 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -2.844 111.707 114.554 -0.004 0.000 3.023 333 T HA 0.358 4.708 4.350 -0.000 0.000 0.249 333 T C 1.973 176.683 174.700 0.017 0.000 1.050 333 T CA 0.265 62.374 62.100 0.015 0.000 1.088 333 T CB 0.120 69.010 68.868 0.035 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.319 126.147 122.820 0.014 0.000 1.873 334 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 334 A C 2.187 179.768 177.584 -0.006 0.000 1.186 334 A CA 1.548 53.594 52.037 0.016 0.000 0.616 334 A CB -0.341 18.663 19.000 0.006 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.270 119.114 120.400 -0.028 0.000 2.483 335 K HA 0.308 4.627 4.320 -0.000 0.000 0.206 335 K C 0.681 177.256 176.600 -0.041 0.000 1.086 335 K CA 0.244 56.511 56.287 -0.032 0.000 1.052 335 K CB 0.155 32.632 32.500 -0.037 0.000 0.904 335 K HN 0.248 nan 8.250 nan 0.000 0.557 336 G N 1.500 110.265 108.800 -0.059 0.000 2.606 336 G HA2 0.073 4.033 3.960 -0.000 0.000 0.252 336 G HA3 0.073 4.033 3.960 -0.000 0.000 0.252 336 G C 0.169 175.008 174.900 -0.102 0.000 1.206 336 G CA -0.540 44.507 45.100 -0.088 0.000 0.861 336 G HN 0.063 nan 8.290 nan 0.000 0.561 337 K N -0.416 119.887 120.400 -0.162 0.000 2.097 337 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 337 K C -0.150 176.125 176.600 -0.542 0.000 1.050 337 K CA 1.222 57.266 56.287 -0.405 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 -0.481 119.808 120.300 -0.019 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 -0.002 0.000 0.991 338 Y CA -2.164 55.935 58.100 -0.003 0.000 1.121 338 Y CB 1.044 39.505 38.460 0.002 0.000 1.159 338 Y HN 0.034 nan 8.280 nan 0.000 0.651 339 P HA -0.133 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.469 177.300 0.078 0.000 1.157 339 P CA 1.554 64.692 63.100 0.064 0.000 0.863 339 P CB 0.508 32.228 31.700 0.034 0.000 0.787 340 N N -0.143 118.605 118.700 0.081 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 0.091 0.000 1.024 340 N CA 1.292 54.387 53.050 0.075 0.000 0.852 340 N CB -0.672 37.854 38.487 0.065 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.696 120.973 120.200 0.127 0.000 2.110 341 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 341 E C 1.994 178.691 176.600 0.162 0.000 0.988 341 E CA 0.308 56.791 56.400 0.139 0.000 0.804 341 E CB -0.422 29.363 29.700 0.141 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.006 119.997 119.914 0.129 0.000 2.343 342 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 342 V C 2.001 178.159 176.094 0.106 0.000 1.051 342 V CA 1.418 63.778 62.300 0.098 0.000 1.036 342 V CB -0.096 31.756 31.823 0.047 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.322 119.642 119.914 0.084 0.000 2.343 343 V HA -0.314 3.805 4.120 -0.000 0.000 0.247 343 V C 2.448 178.582 176.094 0.067 0.000 1.051 343 V CA 2.466 64.807 62.300 0.068 0.000 1.036 343 V CB -0.709 31.148 31.823 0.056 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 0.066 0.000 2.124 344 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 344 Q C 2.181 178.184 176.000 0.005 0.000 0.977 344 Q CA 2.031 57.847 55.803 0.022 0.000 0.850 344 Q CB -0.230 28.509 28.738 0.001 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.123 120.415 120.300 -0.014 0.000 2.181 345 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 345 Y C 2.266 178.151 175.900 -0.025 0.000 1.146 345 Y CA 1.536 59.622 58.100 -0.024 0.000 1.164 345 Y CB -0.043 38.398 38.460 -0.030 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.020 118.672 119.600 0.153 0.000 2.117 346 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 346 M C 2.287 178.606 176.300 0.033 0.000 1.065 346 M CA 1.851 57.198 55.300 0.077 0.000 1.114 346 M CB -0.147 32.484 32.600 0.052 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.292 123.125 122.820 0.022 0.000 1.902 347 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 347 A C 2.138 179.707 177.584 -0.025 0.000 1.181 347 A CA 1.927 53.963 52.037 -0.002 0.000 0.623 347 A CB -0.774 18.227 19.000 0.002 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.216 120.259 120.500 -0.042 0.000 2.081 348 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 348 R C 1.895 178.164 176.300 -0.052 0.000 1.131 348 R CA 1.763 57.819 56.100 -0.073 0.000 0.960 348 R CB -0.408 29.802 30.300 -0.151 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.198 120.756 120.570 -0.019 0.000 2.286 349 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 349 I C 2.460 178.541 176.117 -0.060 0.000 1.115 349 I CA 0.924 62.213 61.300 -0.018 0.000 1.392 349 I CB -0.273 37.736 38.000 0.016 0.000 1.065 349 I HN 0.324 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.365 119.300 -0.057 0.000 2.429 350 C HA -0.130 4.329 4.460 -0.000 0.000 0.277 350 C C 2.682 177.622 174.990 -0.082 0.000 1.262 350 C CA 0.374 59.345 59.018 -0.078 0.000 1.733 350 C CB -0.827 26.881 27.740 -0.053 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.280 122.461 121.223 -0.070 0.000 2.056 351 L HA -0.076 4.263 4.340 -0.000 0.000 0.207 351 L C 2.473 179.306 176.870 -0.061 0.000 1.078 351 L CA 1.985 56.778 54.840 -0.078 0.000 0.749 351 L CB -1.087 40.931 42.059 -0.069 0.000 0.901 351 L HN 0.306 nan 8.230 nan 0.000 0.433 352 E N -0.345 119.826 120.200 -0.048 0.000 2.077 352 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 352 E C 2.141 178.748 176.600 0.012 0.000 0.989 352 E CA 1.498 57.886 56.400 -0.020 0.000 0.800 352 E CB -0.282 29.406 29.700 -0.020 0.000 0.746 352 E HN 0.436 nan 8.360 nan 0.000 0.452 353 A N 0.463 123.256 122.820 -0.045 0.000 1.972 353 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 353 A C 2.211 179.850 177.584 0.091 0.000 1.169 353 A CA 1.683 53.672 52.037 -0.080 0.000 0.635 353 A CB -0.643 18.059 19.000 -0.496 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.135 119.674 119.800 0.016 0.000 2.124 354 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 354 Q C 2.175 178.223 176.000 0.079 0.000 0.977 354 Q CA 1.701 57.522 55.803 0.030 0.000 0.850 354 Q CB -0.107 28.583 28.738 -0.081 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.368 116.110 115.700 0.071 0.000 2.368 355 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 355 S C 1.921 176.618 174.600 0.162 0.000 1.030 355 S CA 1.050 59.306 58.200 0.093 0.000 0.999 355 S CB -0.254 62.986 63.200 0.065 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.578 123.533 122.820 0.225 0.000 2.121 356 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 356 A C 0.878 178.665 177.584 0.338 0.000 1.154 356 A CA 0.335 52.539 52.037 0.278 0.000 0.679 356 A CB -0.394 18.805 19.000 0.332 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.797 122.228 121.223 0.345 0.000 2.455 357 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 357 L C 0.073 177.088 176.870 0.242 0.000 1.174 357 L CA -0.018 55.014 54.840 0.321 0.000 0.869 357 L CB 0.200 42.453 42.059 0.324 0.000 1.130 357 L HN 0.223 nan 8.230 nan 0.000 0.474 358 N N 3.094 121.872 118.700 0.129 0.000 2.602 358 N HA 0.072 4.812 4.740 -0.000 0.000 0.238 358 N C 0.606 176.244 175.510 0.214 0.000 1.084 358 N CA 0.003 53.087 53.050 0.056 0.000 0.952 358 N CB 0.596 38.912 38.487 -0.286 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 0.294 0.000 2.153 359 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 359 E C 0.841 177.665 176.600 0.374 0.000 0.988 359 E CA 1.106 57.723 56.400 0.362 0.000 0.811 359 E CB -0.064 29.857 29.700 0.368 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.350 120.723 120.300 0.122 0.000 2.163 360 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 360 Y C 2.061 177.959 175.900 -0.004 0.000 1.136 360 Y CA 1.107 59.115 58.100 -0.154 0.000 1.147 360 Y CB -0.283 38.032 38.460 -0.242 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.235 119.682 119.914 0.006 0.000 2.343 361 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 361 V C 2.237 178.307 176.094 -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 -0.507 119.416 119.950 -0.046 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 0.035 0.000 1.096 362 F CA 1.911 59.913 58.000 0.002 0.000 1.255 362 F CB -0.176 38.862 39.000 0.063 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.538 121.560 119.950 0.120 0.000 2.102 363 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 363 F C 2.163 177.958 175.800 -0.008 0.000 1.105 363 F CA 1.778 59.811 58.000 0.056 0.000 1.239 363 F CB -1.072 37.917 39.000 -0.019 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.331 118.731 118.700 -0.500 0.000 2.166 364 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 364 N C 2.022 177.364 175.510 -0.280 0.000 1.019 364 N CA 1.575 54.292 53.050 -0.554 0.000 0.856 364 N CB -0.620 37.559 38.487 -0.514 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.203 116.808 115.700 -0.159 0.000 2.368 365 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 365 S C 2.139 176.707 174.600 -0.054 0.000 1.030 365 S CA 0.596 58.735 58.200 -0.101 0.000 0.999 365 S CB -0.150 62.988 63.200 -0.103 0.000 0.844 365 S HN 0.227 nan 8.310 nan 0.000 0.459 366 I N 1.525 122.098 120.570 0.005 0.000 2.226 366 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 366 I C 2.475 178.592 176.117 0.001 0.000 1.100 366 I CA 1.193 62.498 61.300 0.008 0.000 1.374 366 I CB -0.164 37.836 38.000 -0.000 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.115 121.517 120.400 0.004 0.000 2.057 367 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 367 K C 2.017 178.603 176.600 -0.024 0.000 1.049 367 K CA 1.317 57.627 56.287 0.039 0.000 0.931 367 K CB 0.070 32.435 32.500 -0.225 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.485 120.840 120.400 -0.075 0.000 2.209 368 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 368 K C 1.933 178.516 176.600 -0.029 0.000 1.048 368 K CA 0.981 57.231 56.287 -0.061 0.000 0.940 368 K CB -0.086 32.368 32.500 -0.076 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.308 122.522 121.223 -0.015 0.000 2.554 369 L HA -0.032 4.308 4.340 -0.000 0.000 0.226 369 L C 0.593 177.480 176.870 0.028 0.000 1.137 369 L CA 0.180 55.020 54.840 0.001 0.000 0.863 369 L CB -0.037 42.018 42.059 -0.006 0.000 0.985 369 L HN 0.066 nan 8.230 nan 0.000 0.451 370 Q N -0.132 119.695 119.800 0.045 0.000 2.293 370 Q HA 0.098 4.438 4.340 -0.000 0.000 0.251 370 Q C -0.408 175.641 176.000 0.082 0.000 0.930 370 Q CA -0.207 55.645 55.803 0.081 0.000 0.893 370 Q CB 0.783 29.591 28.738 0.117 0.000 1.215 370 Q HN 0.167 nan 8.270 nan 0.000 0.425 371 H N 1.447 120.524 119.070 0.011 0.000 2.848 371 H HA 0.207 4.763 4.556 -0.000 0.000 0.341 371 H C -0.931 174.398 175.328 0.003 0.000 1.060 371 H CA 0.023 56.073 56.048 0.003 0.000 1.444 371 H CB 0.350 30.112 29.762 0.000 0.000 1.446 371 H HN 0.307 nan 8.280 nan 0.000 0.583 372 I N 7.792 127.981 120.570 -0.636 0.000 2.436 372 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 372 I C -1.829 173.945 176.117 -0.572 0.000 1.010 372 I CA -2.742 58.286 61.300 -0.453 0.000 1.098 372 I CB 1.181 39.052 38.000 -0.215 0.000 1.266 372 I HN 0.752 nan 8.210 nan 0.000 0.434 373 P HA 0.489 nan 4.420 nan 0.000 0.297 373 P C -0.289 176.964 177.300 -0.078 0.000 1.303 373 P CA -0.279 62.722 63.100 -0.165 0.000 0.753 373 P CB 1.197 32.857 31.700 -0.065 0.000 1.281 374 M N -1.373 118.236 119.600 0.016 0.000 2.599 374 M HA 0.230 4.710 4.480 -0.000 0.000 0.173 374 M C 0.207 176.531 176.300 0.040 0.000 2.093 374 M CA -0.121 55.235 55.300 0.094 0.000 1.278 374 M CB -0.037 32.614 32.600 0.085 0.000 1.354 374 M HN 0.441 nan 8.290 nan 0.000 0.619 375 S N -0.204 115.500 115.700 0.006 0.000 2.535 375 S HA 0.724 5.194 4.470 -0.000 0.000 0.272 375 S C 0.132 174.700 174.600 -0.053 0.000 1.149 375 S CA -0.288 57.886 58.200 -0.044 0.000 0.888 375 S CB 1.759 64.923 63.200 -0.060 0.000 1.110 375 S HN 0.493 nan 8.310 nan 0.000 0.463 376 A N 2.377 125.143 122.820 -0.091 0.000 1.892 376 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 376 A C 1.870 179.462 177.584 0.013 0.000 1.188 376 A CA 2.334 54.350 52.037 -0.035 0.000 0.631 376 A CB -1.257 17.737 19.000 -0.011 0.000 0.822 376 A HN 1.022 nan 8.150 nan 0.000 0.447 377 D N -0.262 120.131 120.400 -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 1.501 55.550 54.000 0.083 0.000 0.834 377 D CB -0.772 40.107 40.800 0.130 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.917 121.132 120.200 0.026 0.000 2.077 378 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 378 E C 2.143 178.730 176.600 -0.022 0.000 0.989 378 E CA 1.264 57.693 56.400 0.048 0.000 0.800 378 E CB -0.173 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 -0.130 4.190 4.320 -0.000 0.000 0.218 379 A C 2.402 179.945 177.584 -0.068 0.000 1.175 379 A CA 1.353 53.355 52.037 -0.058 0.000 0.628 379 A CB -0.628 18.352 19.000 -0.034 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.813 119.080 119.914 -0.034 0.000 2.295 380 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.060 0.000 1.049 380 V CA 2.155 64.435 62.300 -0.035 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 -0.456 118.810 119.300 -0.057 0.000 2.446 381 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 381 C C 3.282 178.158 174.990 -0.190 0.000 1.275 381 C CA 1.429 60.406 59.018 -0.067 0.000 1.727 381 C CB -0.980 26.776 27.740 0.028 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.591 117.042 115.700 -0.416 0.000 2.355 382 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 382 S C 2.083 176.622 174.600 -0.101 0.000 1.031 382 S CA 2.436 60.295 58.200 -0.569 0.000 0.993 382 S CB -0.664 62.065 63.200 -0.785 0.000 0.859 382 S HN 0.723 nan 8.310 nan 0.000 0.453 383 S N 1.670 117.323 115.700 -0.079 0.000 2.399 383 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 383 S C 2.113 176.702 174.600 -0.019 0.000 1.022 383 S CA 1.198 59.397 58.200 -0.003 0.000 0.983 383 S CB -0.984 62.203 63.200 -0.021 0.000 0.803 383 S HN 0.827 nan 8.310 nan 0.000 0.480 384 A N 1.249 124.032 122.820 -0.061 0.000 1.933 384 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 384 A C 2.407 179.934 177.584 -0.095 0.000 1.175 384 A CA 1.623 53.616 52.037 -0.074 0.000 0.628 384 A CB -1.081 17.872 19.000 -0.078 0.000 0.814 384 A HN 0.499 nan 8.150 nan 0.000 0.444 385 V N 1.231 121.065 119.914 -0.132 0.000 2.407 385 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 385 V C 2.475 178.431 176.094 -0.230 0.000 1.055 385 V CA 2.069 64.220 62.300 -0.248 0.000 1.049 385 V CB -0.990 30.610 31.823 -0.372 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.012 118.669 118.700 -0.072 0.000 2.166 386 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 386 N C 1.945 177.534 175.510 0.132 0.000 1.019 386 N CA 1.713 54.876 53.050 0.190 0.000 0.856 386 N CB 0.036 38.726 38.487 0.338 0.000 0.993 386 N HN 0.426 nan 8.380 nan 0.000 0.426 387 S N 0.052 115.769 115.700 0.028 0.000 2.382 387 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 387 S C 2.063 176.637 174.600 -0.043 0.000 1.027 387 S CA 0.767 58.956 58.200 -0.018 0.000 0.991 387 S CB -0.107 63.056 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 -0.092 0.000 2.295 388 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 388 V C 1.884 177.891 176.094 -0.145 0.000 1.049 388 V CA 1.673 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 0.489 nan 8.190 nan 0.000 0.447 389 Y N 0.600 120.889 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 389 Y C 2.578 178.493 175.900 0.025 0.000 1.146 389 Y CA 1.695 59.816 58.100 0.035 0.000 1.164 389 Y CB -0.369 38.186 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.762 119.539 120.200 0.169 0.000 2.110 390 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 390 E C 1.983 178.614 176.600 0.050 0.000 0.988 390 E CA 1.832 58.289 56.400 0.095 0.000 0.804 390 E CB -0.118 29.625 29.700 0.072 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.286 112.281 114.554 0.023 0.000 3.081 391 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 391 T C 0.561 175.347 174.700 0.142 0.000 1.100 391 T CA -0.098 62.029 62.100 0.046 0.000 1.038 391 T CB 0.042 68.847 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.952 121.400 120.400 0.080 0.000 3.096 392 K HA -0.108 4.212 4.320 -0.000 0.000 0.266 392 K C 0.178 176.819 176.600 0.069 0.000 1.043 392 K CA 0.037 56.360 56.287 0.059 0.000 0.758 392 K CB -2.040 30.501 32.500 0.068 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.169 124.021 122.820 0.052 0.000 2.477 393 A HA 0.065 4.385 4.320 -0.000 0.000 0.246 393 A C 1.025 178.601 177.584 -0.014 0.000 1.078 393 A CA 0.133 52.208 52.037 0.063 0.000 0.770 393 A CB 0.324 19.344 19.000 0.034 0.000 1.011 393 A HN 0.334 nan 8.150 nan 0.000 0.494 394 K N 0.794 121.195 120.400 0.003 0.000 2.374 394 K HA 0.381 4.700 4.320 -0.000 0.000 0.196 394 K C 0.297 176.859 176.600 -0.063 0.000 1.023 394 K CA 0.937 57.208 56.287 -0.027 0.000 1.103 394 K CB 0.277 32.781 32.500 0.006 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.670 122.820 -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 51.292 52.037 -0.064 0.000 0.674 395 A CB 1.527 20.543 19.000 0.026 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.754 120.322 119.600 -0.052 0.000 2.446 396 M HA 0.604 5.084 4.480 -0.000 0.000 0.294 396 M C -1.856 174.440 176.300 -0.006 0.000 1.158 396 M CA -0.590 54.685 55.300 -0.041 0.000 0.899 396 M CB 2.459 35.014 32.600 -0.075 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.902 123.820 119.914 0.007 0.000 2.588 397 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 397 V C -0.948 175.159 176.094 0.022 0.000 1.042 397 V CA -0.725 61.589 62.300 0.023 0.000 0.877 397 V CB 1.968 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 -0.876 175.231 176.094 0.023 0.000 1.072 398 V CA -0.987 61.329 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 2.888 124.134 121.223 0.040 0.000 2.257 399 L HA 0.698 5.038 4.340 -0.000 0.000 0.290 399 L C 0.314 177.197 176.870 0.020 0.000 1.044 399 L CA 0.607 55.453 54.840 0.009 0.000 0.810 399 L CB 1.116 43.172 42.059 -0.006 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 0.443 175.065 174.600 0.037 0.000 1.137 400 S CA -0.705 57.513 58.200 0.030 0.000 0.992 400 S CB 0.709 63.931 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 1.580 54.662 53.050 0.054 0.000 0.869 401 N CB -0.722 37.794 38.487 0.048 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.066 112.515 114.554 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 1.498 63.621 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 1.159 109.983 108.800 0.041 0.000 2.195 403 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 403 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 403 G C 0.985 175.908 174.900 0.039 0.000 0.984 403 G CA 0.534 45.657 45.100 0.038 0.000 0.633 403 G HN 0.574 nan 8.290 nan 0.000 0.525 404 R N 0.728 121.253 120.500 0.042 0.000 2.080 404 R HA -0.034 4.306 4.340 -0.000 0.000 0.236 404 R C 2.826 179.157 176.300 0.053 0.000 1.137 404 R CA 2.187 58.314 56.100 0.045 0.000 0.943 404 R CB -0.423 29.905 30.300 0.047 0.000 0.846 404 R HN 0.418 nan 8.270 nan 0.000 0.431 405 S N 0.166 115.900 115.700 0.057 0.000 2.370 405 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 405 S C 1.924 176.557 174.600 0.055 0.000 1.033 405 S CA 1.245 59.482 58.200 0.062 0.000 1.011 405 S CB -0.193 63.042 63.200 0.059 0.000 0.852 405 S HN 0.537 nan 8.310 nan 0.000 0.457 406 A N 1.770 124.616 122.820 0.044 0.000 1.902 406 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 406 A C 2.147 179.755 177.584 0.040 0.000 1.181 406 A CA 1.241 53.300 52.037 0.037 0.000 0.623 406 A CB -0.436 18.581 19.000 0.028 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.308 119.216 120.500 0.040 0.000 2.096 407 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 407 R C 2.046 178.375 176.300 0.048 0.000 1.127 407 R CA 1.308 57.429 56.100 0.035 0.000 0.968 407 R CB -0.505 29.813 30.300 0.029 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.543 121.810 121.223 0.074 0.000 2.046 408 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 408 L C 2.099 179.091 176.870 0.202 0.000 1.077 408 L CA 1.525 56.441 54.840 0.126 0.000 0.747 408 L CB -0.254 41.879 42.059 0.122 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.471 119.530 119.914 0.145 0.000 2.358 409 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 409 V C 2.689 178.862 176.094 0.132 0.000 1.047 409 V CA 1.533 63.922 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 0.146 123.006 122.820 0.067 0.000 2.019 410 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 410 A C 2.307 179.887 177.584 -0.007 0.000 1.164 410 A CA 1.953 54.004 52.037 0.024 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 -1.493 118.898 120.400 -0.015 0.000 2.211 411 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 411 K C 0.921 177.363 176.600 -0.264 0.000 1.047 411 K CA 1.578 57.773 56.287 -0.153 0.000 0.935 411 K CB -0.316 32.065 32.500 -0.198 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.140 121.482 120.300 0.069 0.000 2.461 412 Y HA 0.222 4.772 4.550 -0.000 0.000 0.277 412 Y C -0.188 175.797 175.900 0.141 0.000 1.182 412 Y CA -0.174 58.035 58.100 0.183 0.000 1.276 412 Y CB 0.421 39.033 38.460 0.252 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.418 120.131 120.500 0.081 0.000 3.146 413 R HA -0.155 4.185 4.340 -0.000 0.000 0.250 413 R C -2.981 173.399 176.300 0.133 0.000 0.912 413 R CA 0.186 56.306 56.100 0.033 0.000 0.633 413 R CB -2.068 28.159 30.300 -0.122 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 -0.078 0.000 1.240 414 P CA -0.157 62.863 63.100 -0.133 0.000 0.791 414 P CB 0.439 32.027 31.700 -0.187 0.000 0.978 415 N N 0.055 118.593 118.700 -0.270 0.000 2.295 415 N HA 0.060 4.800 4.740 -0.000 0.000 0.221 415 N C -0.213 175.303 175.510 0.011 0.000 1.129 415 N CA -0.453 52.583 53.050 -0.023 0.000 0.836 415 N CB -1.142 37.400 38.487 0.092 0.000 1.040 415 N HN 0.447 nan 8.380 nan 0.000 0.494 416 C N -2.710 116.533 119.300 -0.096 0.000 3.171 416 C HA 0.752 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 -1.958 56.901 59.018 -0.264 0.000 1.473 416 C CB 1.472 29.070 27.740 -0.237 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.414 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 62.837 63.100 -0.934 0.000 0.776 417 P CB 0.301 31.244 31.700 -1.261 0.000 0.876 418 I N 1.938 122.380 120.570 -0.213 0.000 2.378 418 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 418 I C -0.489 175.612 176.117 -0.028 0.000 0.992 418 I CA -0.781 60.464 61.300 -0.092 0.000 1.154 418 I CB 1.739 39.708 38.000 -0.052 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.822 125.739 119.914 0.004 0.000 2.378 419 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 419 V C -0.312 175.771 176.094 -0.017 0.000 1.016 419 V CA -0.638 61.673 62.300 0.020 0.000 0.840 419 V CB 1.515 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 6.632 125.905 119.300 -0.046 0.000 2.330 420 C HA 0.762 5.221 4.460 -0.000 0.000 0.344 420 C C 0.018 174.977 174.990 -0.052 0.000 1.273 420 C CA -0.168 58.830 59.018 -0.032 0.000 1.879 420 C CB 0.428 28.160 27.740 -0.014 0.000 2.376 420 C HN 0.700 nan 8.230 nan 0.000 0.534 421 V N 6.372 126.265 119.914 -0.035 0.000 2.357 421 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 421 V C 0.416 176.503 176.094 -0.011 0.000 1.018 421 V CA 0.022 62.298 62.300 -0.039 0.000 0.841 421 V CB 1.523 33.301 31.823 -0.074 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.132 116.713 114.554 0.044 0.000 2.893 422 T HA 0.400 4.750 4.350 -0.000 0.000 0.291 422 T C 0.837 175.631 174.700 0.158 0.000 1.028 422 T CA 0.234 62.391 62.100 0.094 0.000 0.995 422 T CB 1.740 70.677 68.868 0.114 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.309 115.960 114.554 0.162 0.000 3.122 423 T HA 0.395 4.745 4.350 -0.000 0.000 0.250 423 T C 0.504 175.441 174.700 0.394 0.000 1.067 423 T CA -0.228 61.996 62.100 0.206 0.000 0.966 423 T CB -0.024 68.945 68.868 0.168 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.225 120.933 120.500 0.347 0.000 2.480 424 R HA 0.610 4.950 4.340 -0.000 0.000 0.306 424 R C 0.829 177.202 176.300 0.123 0.000 0.958 424 R CA -0.629 55.611 56.100 0.233 0.000 0.861 424 R CB 1.211 31.582 30.300 0.117 0.000 1.171 424 R HN 0.056 nan 8.270 nan 0.000 0.445 425 L N 1.646 122.795 121.223 -0.124 0.000 2.083 425 L HA -0.220 4.120 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 1.503 56.177 54.840 -0.276 0.000 0.752 425 L CB -0.055 41.720 42.059 -0.473 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.656 119.102 119.800 -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 2.041 57.819 55.803 -0.042 0.000 0.858 426 Q CB 0.059 28.778 28.738 -0.032 0.000 0.907 426 Q HN 0.375 nan 8.270 nan 0.000 0.433 427 T N -0.300 114.260 114.554 0.011 0.000 2.746 427 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 427 T C 1.842 176.557 174.700 0.026 0.000 1.039 427 T CA 1.302 63.419 62.100 0.029 0.000 1.142 427 T CB -0.391 68.509 68.868 0.054 0.000 0.866 427 T HN 0.455 nan 8.240 nan 0.000 0.444 428 C N 1.396 120.710 119.300 0.023 0.000 2.429 428 C HA -0.018 4.442 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 0.374 59.402 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 0.541 121.036 120.500 -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 1.204 57.301 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 0.616 120.421 119.800 0.009 0.000 2.170 430 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 430 Q C 1.969 177.988 176.000 0.031 0.000 0.976 430 Q CA 0.966 56.781 55.803 0.019 0.000 0.858 430 Q CB 0.008 28.756 28.738 0.016 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.774 122.014 121.223 0.029 0.000 2.622 431 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 431 L C 1.092 177.985 176.870 0.038 0.000 1.156 431 L CA 0.015 54.874 54.840 0.032 0.000 0.866 431 L CB -0.198 41.878 42.059 0.027 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.674 119.398 118.700 0.040 0.000 2.512 432 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 432 N C 1.555 177.100 175.510 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 -4.025 116.581 120.570 0.061 0.000 3.956 433 I HA 0.241 4.411 4.170 -0.000 0.000 0.333 433 I C -0.322 175.821 176.117 0.044 0.000 1.302 433 I CA 0.056 61.395 61.300 0.065 0.000 1.122 433 I CB 0.080 38.133 38.000 0.089 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.086 117.663 114.554 0.038 0.000 2.767 434 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 434 T C -0.124 174.592 174.700 0.027 0.000 0.973 434 T CA -0.422 61.694 62.100 0.027 0.000 0.996 434 T CB 1.302 70.185 68.868 0.025 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.857 121.666 119.800 0.015 0.000 2.392 435 Q HA 0.459 4.799 4.340 -0.000 0.000 0.262 435 Q C 1.087 177.108 176.000 0.035 0.000 1.003 435 Q CA 0.421 56.236 55.803 0.021 0.000 0.888 435 Q CB -0.136 28.600 28.738 -0.002 0.000 1.260 435 Q HN 0.842 nan 8.270 nan 0.000 0.435 436 G N 0.355 109.199 108.800 0.073 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 45.273 45.100 0.117 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.145 119.803 119.914 0.057 0.000 2.656 437 V HA 0.655 4.774 4.120 -0.000 0.000 0.307 437 V C -0.059 176.066 176.094 0.053 0.000 1.051 437 V CA -0.781 61.540 62.300 0.035 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 1.768 121.994 120.200 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 -0.483 55.940 56.400 0.037 0.000 0.764 438 E CB 2.256 32.064 29.700 0.179 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.259 116.888 115.700 -0.118 0.000 2.509 439 S HA 0.467 4.937 4.470 -0.000 0.000 0.297 439 S C -0.623 173.825 174.600 -0.252 0.000 1.118 439 S CA -0.747 57.371 58.200 -0.136 0.000 1.074 439 S CB 1.452 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 3.816 123.599 119.914 -0.218 0.000 2.409 440 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 440 V C -0.624 175.503 176.094 0.056 0.000 1.020 440 V CA -0.784 61.421 62.300 -0.158 0.000 0.848 440 V CB 0.972 32.659 31.823 -0.226 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.067 126.008 119.950 -0.015 0.000 2.427 441 F HA 0.593 5.120 4.527 -0.000 0.000 0.352 441 F C -0.725 175.141 175.800 0.110 0.000 1.100 441 F CA -1.063 56.961 58.000 0.039 0.000 1.191 441 F CB 0.769 39.777 39.000 0.014 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.454 125.904 119.950 -0.834 0.000 2.460 442 F HA 0.278 4.805 4.527 -0.000 0.000 0.341 442 F C -0.629 174.566 175.800 -1.009 0.000 1.130 442 F CA -0.884 56.700 58.000 -0.694 0.000 0.962 442 F CB 0.545 39.358 39.000 -0.311 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.083 124.770 120.400 -1.189 0.000 2.374 443 D HA 0.282 4.922 4.640 -0.000 0.000 0.240 443 D C 0.918 176.922 176.300 -0.494 0.000 1.229 443 D CA 0.376 53.941 54.000 -0.725 0.000 0.895 443 D CB 1.617 42.188 40.800 -0.381 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.056 126.770 122.820 -0.177 0.000 1.933 444 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 444 A C 1.700 179.211 177.584 -0.123 0.000 1.175 444 A CA 1.316 53.342 52.037 -0.019 0.000 0.628 444 A CB -0.099 19.007 19.000 0.176 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.479 119.864 120.400 -0.094 0.000 2.084 445 D HA -0.122 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 1.691 55.631 54.000 -0.099 0.000 0.826 445 D CB -0.207 40.572 40.800 -0.035 0.000 0.971 445 D HN 0.384 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 1.606 178.073 176.600 -0.221 0.000 1.048 446 K CA 0.977 57.162 56.287 -0.170 0.000 0.929 446 K CB -0.104 32.291 32.500 -0.174 0.000 0.713 446 K HN 0.130 nan 8.250 nan 0.000 0.439 447 L N -0.561 120.467 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 -0.000 0.000 0.230 447 L C 0.549 177.310 176.870 -0.181 0.000 1.123 447 L CA -0.189 54.446 54.840 -0.342 0.000 0.900 447 L CB 0.177 41.843 42.059 -0.655 0.000 1.146 447 L HN 0.393 nan 8.230 nan 0.000 0.484 448 G N -0.451 108.258 108.800 -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 0.046 174.982 174.900 0.060 0.000 1.350 448 G CA -0.519 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 0.505 119.634 119.070 0.099 0.000 2.524 449 H HA 0.038 4.594 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 1.577 57.680 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 0.848 nan 8.280 nan 0.000 0.568 450 D N 1.157 121.696 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 450 D C 1.210 177.528 176.300 0.030 0.000 1.148 450 D CA 0.750 54.836 54.000 0.144 0.000 0.656 450 D CB -0.622 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 -0.993 119.234 120.200 0.045 0.000 2.204 451 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 451 E C 2.106 178.703 176.600 -0.005 0.000 0.990 451 E CA 1.238 57.644 56.400 0.008 0.000 0.821 451 E CB -0.349 29.358 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.867 109.646 108.800 -0.035 0.000 2.880 452 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.209 452 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.209 452 G C 0.643 175.522 174.900 -0.035 0.000 1.157 452 G CA 0.251 45.355 45.100 0.006 0.000 0.779 452 G HN 0.197 nan 8.290 nan 0.000 0.539 453 K N -0.948 119.357 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 4.320 -0.000 0.000 0.296 453 K C 1.634 178.042 176.600 -0.321 0.000 1.324 453 K CA 1.346 57.447 56.287 -0.312 0.000 0.976 453 K CB -1.253 30.917 32.500 -0.549 0.000 1.294 453 K HN 0.611 nan 8.250 nan 0.000 0.464 454 E N -0.043 119.992 120.200 -0.276 0.000 2.110 454 E HA -0.209 4.140 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 1.619 57.856 56.400 -0.271 0.000 0.804 454 E CB -0.292 29.229 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.737 119.742 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.629 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 1.268 57.269 56.048 -0.077 0.000 1.334 455 H CB 0.045 29.840 29.762 0.054 0.000 1.385 455 H HN -0.009 nan 8.280 nan 0.000 0.504 456 R N 0.257 120.521 120.500 -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 1.270 57.065 56.100 -0.510 0.000 0.960 456 R CB -0.297 29.638 30.300 -0.608 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.890 120.701 119.914 -0.172 0.000 2.343 457 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 457 V C 2.409 178.495 176.094 -0.013 0.000 1.051 457 V CA 1.966 64.221 62.300 -0.075 0.000 1.036 457 V CB -0.657 31.124 31.823 -0.071 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.070 122.750 122.820 -0.001 0.000 1.933 458 A HA -0.102 4.218 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 2.029 54.093 52.037 0.045 0.000 0.628 458 A CB -0.719 18.323 19.000 0.070 0.000 0.814 458 A HN 0.564 nan 8.150 nan 0.000 0.444 459 A N -0.465 122.406 122.820 0.085 0.000 1.902 459 A HA 0.136 4.456 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 1.903 54.010 52.037 0.117 0.000 0.623 459 A CB -1.374 17.720 19.000 0.157 0.000 0.818 459 A HN 0.712 nan 8.150 nan 0.000 0.443 460 G N -0.680 108.164 108.800 0.074 0.000 2.418 460 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 460 G HA3 -0.102 3.858 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 1.178 46.334 45.100 0.094 0.000 0.771 460 G HN 0.302 nan 8.290 nan 0.000 0.545 461 V N 0.802 120.779 119.914 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 0.099 0.000 1.051 461 V CA 2.333 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 0.196 120.458 120.200 0.103 0.000 2.077 462 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 462 E C 1.916 178.570 176.600 0.089 0.000 0.989 462 E CA 1.693 58.142 56.400 0.081 0.000 0.800 462 E CB -0.536 29.215 29.700 0.085 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.526 120.483 119.950 0.011 0.000 2.134 463 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 463 F C 2.036 177.815 175.800 -0.034 0.000 1.097 463 F CA 1.754 59.754 58.000 -0.000 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 0.253 123.146 122.820 0.123 0.000 1.933 464 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 464 A C 2.282 179.782 177.584 -0.141 0.000 1.175 464 A CA 1.695 53.750 52.037 0.030 0.000 0.628 464 A CB -0.665 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 0.011 120.358 120.400 -0.089 0.000 2.057 465 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 465 K C 2.528 179.016 176.600 -0.187 0.000 1.049 465 K CA 1.567 57.791 56.287 -0.104 0.000 0.931 465 K CB -0.214 32.257 32.500 -0.050 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.144 116.704 115.700 -0.233 0.000 2.382 466 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 466 S C 1.654 176.020 174.600 -0.391 0.000 1.027 466 S CA 1.073 59.111 58.200 -0.271 0.000 0.991 466 S CB -0.022 63.039 63.200 -0.231 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.565 120.583 120.400 -0.637 0.000 2.444 467 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 467 K C 1.401 177.600 176.600 -0.669 0.000 1.024 467 K CA 0.637 56.473 56.287 -0.752 0.000 1.077 467 K CB -0.133 31.664 32.500 -1.171 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.275 109.795 108.800 -0.466 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 0.585 175.420 174.900 -0.108 0.000 0.977 468 G CA 0.254 45.209 45.100 -0.241 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.016 120.242 120.300 -0.070 0.000 2.224 469 Y HA 0.231 4.781 4.550 -0.000 0.000 0.289 469 Y C 1.959 177.831 175.900 -0.045 0.000 1.146 469 Y CA 0.883 58.949 58.100 -0.057 0.000 1.182 469 Y CB -0.681 37.731 38.460 -0.081 0.000 0.983 469 Y HN 0.769 nan 8.280 nan 0.000 0.524 470 V N -1.475 118.485 119.914 0.076 0.000 2.914 470 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 470 V C -0.898 175.191 176.094 -0.007 0.000 1.084 470 V CA -1.227 61.092 62.300 0.031 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 0.768 120.559 119.800 -0.016 0.000 2.587 471 Q HA 0.644 4.984 4.340 -0.000 0.000 0.293 471 Q C -0.541 175.439 176.000 -0.033 0.000 1.083 471 Q CA -0.894 54.893 55.803 -0.026 0.000 0.792 471 Q CB 1.457 30.179 28.738 -0.027 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.222 113.312 114.554 -0.033 0.000 2.940 472 T HA 0.389 4.739 4.350 -0.000 0.000 0.309 472 T C 1.120 175.784 174.700 -0.059 0.000 1.056 472 T CA 0.303 62.381 62.100 -0.036 0.000 1.137 472 T CB 0.512 69.364 68.868 -0.027 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.753 110.506 108.800 -0.078 0.000 2.217 473 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 0.990 473 G CA -0.055 44.965 45.100 -0.133 0.000 0.627 473 G HN 0.791 nan 8.290 nan 0.000 0.522 474 D N -0.085 120.206 120.400 -0.181 0.000 2.344 474 D HA 0.521 5.161 4.640 -0.000 0.000 0.244 474 D C 0.155 176.347 176.300 -0.181 0.000 1.134 474 D CA 0.054 53.930 54.000 -0.207 0.000 0.930 474 D CB 0.377 41.130 40.800 -0.078 0.000 1.175 474 D HN 0.135 nan 8.370 nan 0.000 0.437 475 Y N 0.082 120.377 120.300 -0.008 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 -0.994 57.098 58.100 -0.014 0.000 1.179 475 Y CB 1.270 39.718 38.460 -0.020 0.000 1.201 475 Y HN 0.203 nan 8.280 nan 0.000 0.483 476 C N 4.252 123.652 119.300 0.166 0.000 2.396 476 C HA 0.800 5.260 4.460 -0.000 0.000 0.321 476 C C -0.822 174.193 174.990 0.041 0.000 1.233 476 C CA -0.661 58.404 59.018 0.078 0.000 1.440 476 C CB -0.316 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 6.906 126.820 119.914 -0.000 0.000 2.407 477 V HA 0.529 4.649 4.120 -0.000 0.000 0.278 477 V C -0.038 176.035 176.094 -0.034 0.000 1.037 477 V CA -0.188 62.091 62.300 -0.036 0.000 0.900 477 V CB 1.495 33.278 31.823 -0.067 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.658 126.544 119.914 -0.047 0.000 2.604 478 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 478 V C -0.373 175.648 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.029 33.860 31.823 0.013 0.000 0.995 478 V HN 0.690 nan 8.190 nan 0.000 0.429 479 I N 5.500 126.016 120.570 -0.090 0.000 2.447 479 I HA 0.711 4.881 4.170 -0.000 0.000 0.287 479 I C -0.455 175.613 176.117 -0.082 0.000 1.023 479 I CA -0.246 60.965 61.300 -0.148 0.000 1.083 479 I CB 1.650 39.615 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.880 122.918 119.070 -0.054 0.000 2.888 480 H HA 0.792 5.348 4.556 -0.000 0.000 0.267 480 H C -0.968 174.305 175.328 -0.091 0.000 1.482 480 H CA -1.009 55.000 56.048 -0.066 0.000 1.165 480 H CB 0.466 30.183 29.762 -0.076 0.000 1.866 480 H HN 0.541 nan 8.280 nan 0.000 0.599 481 A N 0.393 123.276 122.820 0.104 0.000 2.313 481 A HA 0.419 4.739 4.320 -0.000 0.000 0.261 481 A C -0.125 177.492 177.584 0.055 0.000 1.090 481 A CA 0.161 52.187 52.037 -0.018 0.000 0.807 481 A CB -0.298 18.640 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.042 119.310 120.400 -0.079 0.000 2.440 482 D HA 0.125 4.765 4.640 -0.000 0.000 0.269 482 D C 0.791 177.028 176.300 -0.106 0.000 1.249 482 D CA -0.071 53.833 54.000 -0.160 0.000 1.055 482 D CB -0.091 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 -0.961 118.099 119.070 -0.017 0.000 2.389 483 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 483 H C 1.766 177.073 175.328 -0.036 0.000 1.081 483 H CA 1.347 57.378 56.048 -0.027 0.000 1.345 483 H CB -0.079 29.670 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.830 121.274 120.400 0.074 0.000 2.031 484 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 484 K C 0.429 177.014 176.600 -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 32.687 32.500 0.013 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.220 123.089 119.914 -0.075 0.000 2.637 485 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 485 V C 0.021 176.010 176.094 -0.175 0.000 1.046 485 V CA 0.212 62.417 62.300 -0.159 0.000 1.066 485 V CB 1.119 32.759 31.823 -0.305 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.701 123.012 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 486 K C 0.769 177.343 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.091 0.000 0.798 486 K CB 1.731 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 1.567 110.362 108.800 -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 0.815 45.971 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.654 117.654 120.300 0.012 0.000 2.725 488 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 488 Y C -0.329 175.579 175.900 0.014 0.000 1.242 488 Y CA -1.271 56.837 58.100 0.014 0.000 1.059 488 Y CB 0.676 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 1.279 124.164 122.820 0.108 0.000 2.260 489 A HA 0.395 4.715 4.320 -0.000 0.000 0.314 489 A C -0.212 177.404 177.584 0.055 0.000 1.257 489 A CA -0.348 51.688 52.037 -0.001 0.000 0.871 489 A CB -0.498 18.521 19.000 0.031 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.632 120.281 118.700 -0.085 0.000 2.203 490 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 490 N C 0.090 175.570 175.510 -0.049 0.000 1.130 490 N CA -0.214 52.838 53.050 0.004 0.000 0.861 490 N CB 0.401 38.873 38.487 -0.025 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 2.330 116.777 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 492 T C -1.467 173.137 174.700 -0.160 0.000 1.014 492 T CA -0.478 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.898 69.697 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.158 123.566 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.941 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 1.949 32.193 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.953 125.472 120.570 -0.086 0.000 2.307 494 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 494 I C -0.653 175.447 176.117 -0.028 0.000 1.021 494 I CA -0.715 60.531 61.300 -0.091 0.000 1.224 494 I CB 0.593 38.472 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.766 127.011 121.223 0.036 0.000 2.334 495 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 495 L C -0.558 176.405 176.870 0.155 0.000 1.014 495 L CA -0.900 53.988 54.840 0.079 0.000 0.815 495 L CB 0.943 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 3.172 124.485 121.223 0.150 0.000 2.349 496 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 496 L C -0.057 176.845 176.870 0.052 0.000 1.115 496 L CA -0.058 54.855 54.840 0.121 0.000 0.820 496 L CB 1.565 43.682 42.059 0.096 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.782 122.707 119.914 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 1.250 33.080 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 0.004 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 -0.001 0.000 0.976 498 E CB 0.000 29.702 29.700 0.004 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440