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 3hqp_1_N 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 0.000 174.624 174.600 0.041 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 Q N 1.324 121.138 119.800 0.023 0.000 2.112 2 Q HA -0.043 4.295 4.340 -0.004 0.000 0.206 2 Q C 1.688 177.718 176.000 0.051 0.000 0.987 2 Q CA 2.356 58.178 55.803 0.032 0.000 0.858 2 Q CB -0.486 28.249 28.738 -0.005 0.000 0.905 2 Q HN 0.777 nan 8.270 nan 0.000 0.420 3 L N -0.520 120.718 121.223 0.025 0.000 2.083 3 L HA -0.170 4.168 4.340 -0.004 0.000 0.209 3 L C 2.184 179.070 176.870 0.027 0.000 1.083 3 L CA 1.378 56.226 54.840 0.015 0.000 0.752 3 L CB -0.467 41.594 42.059 0.004 0.000 0.899 3 L HN 0.415 nan 8.230 nan 0.000 0.433 4 A N -1.359 121.487 122.820 0.045 0.000 1.930 4 A HA -0.298 4.020 4.320 -0.004 0.000 0.217 4 A C 2.032 179.657 177.584 0.069 0.000 1.175 4 A CA 1.721 53.787 52.037 0.048 0.000 0.627 4 A CB -0.818 18.213 19.000 0.052 0.000 0.815 4 A HN 0.619 nan 8.150 nan 0.000 0.443 5 H N 0.705 119.779 119.070 0.007 0.000 2.387 5 H HA -0.062 4.492 4.556 -0.004 0.000 0.299 5 H C 1.831 177.160 175.328 0.002 0.000 1.090 5 H CA 1.824 57.881 56.048 0.015 0.000 1.332 5 H CB -0.066 29.712 29.762 0.026 0.000 1.386 5 H HN 0.407 nan 8.280 nan 0.000 0.516 6 N N 0.272 118.965 118.700 -0.013 0.000 2.289 6 N HA -0.115 4.622 4.740 -0.004 0.000 0.184 6 N C 1.684 177.142 175.510 -0.086 0.000 1.016 6 N CA 1.074 54.082 53.050 -0.071 0.000 0.872 6 N CB -0.104 38.361 38.487 -0.038 0.000 0.973 6 N HN 0.440 nan 8.380 nan 0.000 0.433 7 L N 0.421 121.607 121.223 -0.061 0.000 2.478 7 L HA 0.012 4.350 4.340 -0.004 0.000 0.223 7 L C 1.675 178.508 176.870 -0.063 0.000 1.140 7 L CA 0.863 55.675 54.840 -0.047 0.000 0.842 7 L CB -0.375 41.672 42.059 -0.021 0.000 0.953 7 L HN 0.191 nan 8.230 nan 0.000 0.452 8 T N -3.104 111.383 114.554 -0.112 0.000 3.105 8 T HA 0.302 4.650 4.350 -0.004 0.000 0.253 8 T C 0.501 175.113 174.700 -0.145 0.000 1.047 8 T CA -0.228 61.803 62.100 -0.115 0.000 0.944 8 T CB -0.173 68.628 68.868 -0.112 0.000 1.016 8 T HN 0.010 nan 8.240 nan 0.000 0.544 9 L N 1.463 122.593 121.223 -0.156 0.000 2.357 9 L HA 0.681 5.019 4.340 -0.004 0.000 0.273 9 L C 0.288 177.116 176.870 -0.071 0.000 1.080 9 L CA -0.762 54.005 54.840 -0.122 0.000 0.803 9 L CB 1.591 43.577 42.059 -0.122 0.000 1.174 9 L HN 0.136 nan 8.230 nan 0.000 0.443 10 S N 0.632 116.299 115.700 -0.054 0.000 2.548 10 S HA 0.440 4.908 4.470 -0.004 0.000 0.286 10 S C 0.575 175.096 174.600 -0.132 0.000 1.098 10 S CA -0.816 57.344 58.200 -0.067 0.000 0.930 10 S CB 1.514 64.730 63.200 0.026 0.000 1.070 10 S HN 0.563 nan 8.310 nan 0.000 0.480 11 I N 0.601 120.979 120.570 -0.320 0.000 2.761 11 I HA 0.199 4.367 4.170 -0.004 0.000 0.261 11 I C 0.643 176.545 176.117 -0.359 0.000 1.198 11 I CA 1.095 62.159 61.300 -0.393 0.000 1.482 11 I CB -0.332 37.350 38.000 -0.531 0.000 1.100 11 I HN 0.471 nan 8.210 nan 0.000 0.445 12 F N 1.233 121.186 119.950 0.005 0.000 2.797 12 F HA 0.231 4.755 4.527 -0.004 0.000 0.302 12 F C 0.570 176.373 175.800 0.005 0.000 1.130 12 F CA -0.694 57.309 58.000 0.004 0.000 1.387 12 F CB -0.948 38.053 39.000 0.003 0.000 1.107 12 F HN -0.026 nan 8.300 nan 0.000 0.577 13 D N 2.790 123.256 120.400 0.110 0.000 2.450 13 D HA 0.076 4.714 4.640 -0.004 0.000 0.247 13 D C -2.022 174.315 176.300 0.063 0.000 1.162 13 D CA -0.873 53.173 54.000 0.078 0.000 0.879 13 D CB 0.463 41.288 40.800 0.042 0.000 1.163 13 D HN 0.042 nan 8.370 nan 0.000 0.472 14 P HA 0.021 nan 4.420 nan 0.000 0.271 14 P C -0.201 177.117 177.300 0.030 0.000 1.220 14 P CA -0.498 62.628 63.100 0.045 0.000 0.768 14 P CB 0.539 32.266 31.700 0.044 0.000 0.848 15 V N 0.501 120.425 119.914 0.016 0.000 3.051 15 V HA 0.498 4.615 4.120 -0.004 0.000 0.306 15 V C 0.527 176.619 176.094 -0.004 0.000 1.083 15 V CA -1.119 61.178 62.300 -0.005 0.000 1.104 15 V CB -0.258 31.553 31.823 -0.020 0.000 1.027 15 V HN 0.671 nan 8.190 nan 0.000 0.483 16 A N 2.655 125.450 122.820 -0.042 0.000 2.445 16 A HA 0.283 4.600 4.320 -0.004 0.000 0.242 16 A C 1.111 178.701 177.584 0.010 0.000 1.075 16 A CA 0.134 52.146 52.037 -0.042 0.000 0.777 16 A CB -0.565 18.307 19.000 -0.213 0.000 1.013 16 A HN 1.201 nan 8.150 nan 0.000 0.493 17 N N -0.254 118.530 118.700 0.141 0.000 2.520 17 N HA 0.010 4.747 4.740 -0.004 0.000 0.185 17 N C -0.028 175.680 175.510 0.330 0.000 1.068 17 N CA 1.366 54.547 53.050 0.218 0.000 0.911 17 N CB -0.364 38.282 38.487 0.264 0.000 0.961 17 N HN 0.766 nan 8.380 nan 0.000 0.446 18 Y N -2.433 117.928 120.300 0.102 0.000 2.512 18 Y HA 0.549 5.097 4.550 -0.004 0.000 0.348 18 Y C -0.635 175.284 175.900 0.031 0.000 0.990 18 Y CA -1.810 56.344 58.100 0.090 0.000 1.033 18 Y CB 1.229 39.687 38.460 -0.003 0.000 1.259 18 Y HN -0.253 nan 8.280 nan 0.000 0.461 19 R N 2.139 122.639 120.500 -0.001 0.000 2.265 19 R HA 0.670 5.008 4.340 -0.004 0.000 0.319 19 R C 0.174 176.463 176.300 -0.018 0.000 1.006 19 R CA 0.251 56.291 56.100 -0.101 0.000 0.880 19 R CB 1.512 31.797 30.300 -0.026 0.000 1.077 19 R HN 1.072 nan 8.270 nan 0.000 0.454 20 A N 4.274 127.026 122.820 -0.113 0.000 1.861 20 A HA 0.174 4.492 4.320 -0.004 0.000 0.212 20 A C 0.856 178.442 177.584 0.004 0.000 1.199 20 A CA 0.946 52.988 52.037 0.008 0.000 0.613 20 A CB -0.335 18.642 19.000 -0.039 0.000 0.846 20 A HN 0.759 nan 8.150 nan 0.000 0.446 21 A N 0.231 123.024 122.820 -0.045 0.000 2.406 21 A HA 0.524 4.841 4.320 -0.004 0.000 0.243 21 A C 0.219 177.800 177.584 -0.005 0.000 1.082 21 A CA -0.216 51.799 52.037 -0.037 0.000 0.786 21 A CB 0.176 19.134 19.000 -0.070 0.000 1.029 21 A HN 0.404 nan 8.150 nan 0.000 0.495 22 R N 0.572 121.075 120.500 0.005 0.000 2.637 22 R HA 0.531 4.869 4.340 -0.004 0.000 0.291 22 R C -1.186 175.128 176.300 0.024 0.000 0.963 22 R CA -0.446 55.670 56.100 0.026 0.000 0.901 22 R CB 1.419 31.744 30.300 0.041 0.000 1.160 22 R HN 0.684 nan 8.270 nan 0.000 0.457 23 I N 4.139 124.729 120.570 0.034 0.000 2.336 23 I HA 0.385 4.553 4.170 -0.004 0.000 0.292 23 I C 0.199 176.349 176.117 0.055 0.000 0.991 23 I CA -0.514 60.808 61.300 0.036 0.000 1.227 23 I CB 1.164 39.184 38.000 0.034 0.000 1.366 23 I HN 0.307 nan 8.210 nan 0.000 0.466 24 I N 5.549 126.154 120.570 0.059 0.000 2.404 24 I HA 0.394 4.561 4.170 -0.004 0.000 0.293 24 I C -0.701 175.467 176.117 0.085 0.000 0.992 24 I CA -0.467 60.889 61.300 0.093 0.000 1.149 24 I CB 1.605 39.681 38.000 0.125 0.000 1.315 24 I HN 0.507 nan 8.210 nan 0.000 0.446 25 C N 3.463 122.821 119.300 0.097 0.000 2.379 25 C HA 0.472 4.930 4.460 -0.004 0.000 0.323 25 C C 0.673 175.732 174.990 0.114 0.000 1.262 25 C CA -0.565 58.505 59.018 0.088 0.000 1.581 25 C CB 1.299 29.082 27.740 0.072 0.000 2.221 25 C HN 0.728 nan 8.230 nan 0.000 0.497 26 T N 4.227 118.849 114.554 0.115 0.000 2.856 26 T HA 0.479 4.826 4.350 -0.004 0.000 0.292 26 T C -0.144 174.632 174.700 0.127 0.000 0.980 26 T CA -0.301 61.885 62.100 0.144 0.000 1.091 26 T CB -0.169 68.792 68.868 0.156 0.000 0.936 26 T HN 0.453 nan 8.240 nan 0.000 0.503 27 I N 4.894 125.556 120.570 0.153 0.000 2.331 27 I HA 0.521 4.688 4.170 -0.004 0.000 0.292 27 I C 0.969 177.186 176.117 0.166 0.000 0.998 27 I CA -0.353 61.026 61.300 0.132 0.000 1.267 27 I CB 0.580 38.649 38.000 0.116 0.000 1.386 27 I HN 0.811 nan 8.210 nan 0.000 0.476 28 G N 6.733 115.610 108.800 0.128 0.000 3.247 28 G HA2 0.518 4.476 3.960 -0.004 0.000 0.226 28 G HA3 0.518 4.476 3.960 -0.004 0.000 0.226 28 G C -2.358 172.638 174.900 0.161 0.000 1.220 28 G CA -0.442 44.749 45.100 0.152 0.000 0.875 28 G HN 0.297 nan 8.290 nan 0.000 0.606 29 P HA -0.010 nan 4.420 nan 0.000 0.215 29 P C 2.012 179.339 177.300 0.045 0.000 1.153 29 P CA 1.756 64.917 63.100 0.102 0.000 0.853 29 P CB 0.118 31.845 31.700 0.044 0.000 0.788 30 S N -1.386 114.327 115.700 0.021 0.000 2.447 30 S HA -0.065 4.403 4.470 -0.004 0.000 0.233 30 S C 1.352 175.953 174.600 0.003 0.000 1.006 30 S CA 1.756 59.955 58.200 -0.002 0.000 0.957 30 S CB -0.922 62.266 63.200 -0.020 0.000 0.773 30 S HN 0.378 nan 8.310 nan 0.000 0.507 31 T N -2.023 112.540 114.554 0.016 0.000 3.209 31 T HA 0.302 4.650 4.350 -0.004 0.000 0.295 31 T C 1.006 175.707 174.700 0.002 0.000 0.977 31 T CA -0.402 61.707 62.100 0.014 0.000 0.922 31 T CB 0.181 69.065 68.868 0.027 0.000 1.152 31 T HN 0.177 nan 8.240 nan 0.000 0.527 32 Q N 2.324 122.116 119.800 -0.015 0.000 2.187 32 Q HA 0.044 4.381 4.340 -0.004 0.000 0.199 32 Q C 1.043 177.003 176.000 -0.067 0.000 0.957 32 Q CA 0.681 56.442 55.803 -0.070 0.000 0.857 32 Q CB 0.041 28.682 28.738 -0.162 0.000 0.929 32 Q HN 0.668 nan 8.270 nan 0.000 0.453 33 S N -0.481 115.193 115.700 -0.044 0.000 2.552 33 S HA -0.035 4.432 4.470 -0.004 0.000 0.289 33 S C 1.081 175.666 174.600 -0.026 0.000 1.304 33 S CA -0.161 58.018 58.200 -0.036 0.000 1.063 33 S CB 1.493 64.678 63.200 -0.024 0.000 0.848 33 S HN 0.218 nan 8.310 nan 0.000 0.499 34 V N 2.555 122.454 119.914 -0.025 0.000 2.568 34 V HA -0.187 3.931 4.120 -0.004 0.000 0.253 34 V C 2.469 178.558 176.094 -0.008 0.000 1.072 34 V CA 2.589 64.879 62.300 -0.016 0.000 1.084 34 V CB -0.929 30.884 31.823 -0.016 0.000 0.676 34 V HN 1.093 nan 8.190 nan 0.000 0.469 35 E N -0.433 119.762 120.200 -0.008 0.000 2.106 35 E HA -0.130 4.217 4.350 -0.004 0.000 0.192 35 E C 2.115 178.715 176.600 0.001 0.000 0.984 35 E CA 1.171 57.569 56.400 -0.003 0.000 0.806 35 E CB -0.254 29.444 29.700 -0.004 0.000 0.750 35 E HN 0.688 nan 8.360 nan 0.000 0.458 36 A N 0.448 123.267 122.820 -0.001 0.000 2.016 36 A HA -0.005 4.313 4.320 -0.004 0.000 0.217 36 A C 2.036 179.626 177.584 0.009 0.000 1.162 36 A CA 0.450 52.489 52.037 0.004 0.000 0.662 36 A CB -0.244 18.756 19.000 -0.000 0.000 0.812 36 A HN 0.256 nan 8.150 nan 0.000 0.450 37 L N -0.901 120.325 121.223 0.006 0.000 2.131 37 L HA -0.089 4.249 4.340 -0.004 0.000 0.206 37 L C 2.484 179.363 176.870 0.014 0.000 1.087 37 L CA 1.119 55.966 54.840 0.011 0.000 0.767 37 L CB -0.293 41.769 42.059 0.005 0.000 0.917 37 L HN 0.300 nan 8.230 nan 0.000 0.441 38 K N 0.030 120.436 120.400 0.010 0.000 2.057 38 K HA -0.130 4.188 4.320 -0.004 0.000 0.207 38 K C 2.081 178.691 176.600 0.017 0.000 1.049 38 K CA 1.393 57.687 56.287 0.012 0.000 0.931 38 K CB -0.455 32.050 32.500 0.008 0.000 0.714 38 K HN 0.379 nan 8.250 nan 0.000 0.440 39 G N 0.984 109.794 108.800 0.017 0.000 2.432 39 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.219 39 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.219 39 G C 1.378 176.295 174.900 0.027 0.000 1.135 39 G CA 0.387 45.500 45.100 0.021 0.000 0.767 39 G HN 0.079 nan 8.290 nan 0.000 0.550 40 L N 0.329 121.569 121.223 0.028 0.000 2.131 40 L HA 0.252 4.589 4.340 -0.004 0.000 0.206 40 L C 2.667 179.558 176.870 0.035 0.000 1.087 40 L CA 0.936 55.797 54.840 0.034 0.000 0.767 40 L CB -0.207 41.873 42.059 0.035 0.000 0.917 40 L HN 0.209 nan 8.230 nan 0.000 0.441 41 I N -1.295 119.294 120.570 0.032 0.000 2.252 41 I HA -0.294 3.874 4.170 -0.004 0.000 0.245 41 I C 2.238 178.376 176.117 0.034 0.000 1.102 41 I CA 1.007 62.328 61.300 0.034 0.000 1.385 41 I CB -0.266 37.752 38.000 0.030 0.000 1.064 41 I HN 0.304 nan 8.210 nan 0.000 0.414 42 Q N -0.059 119.759 119.800 0.029 0.000 2.364 42 Q HA -0.109 4.228 4.340 -0.004 0.000 0.207 42 Q C 2.150 178.165 176.000 0.026 0.000 0.970 42 Q CA 1.194 57.013 55.803 0.026 0.000 0.888 42 Q CB 0.024 28.775 28.738 0.021 0.000 0.951 42 Q HN 0.388 nan 8.270 nan 0.000 0.469 43 S N -1.519 114.199 115.700 0.030 0.000 2.503 43 S HA 0.155 4.623 4.470 -0.004 0.000 0.217 43 S C 1.074 175.692 174.600 0.031 0.000 0.999 43 S CA 0.692 58.910 58.200 0.029 0.000 0.914 43 S CB 0.928 64.150 63.200 0.037 0.000 0.782 43 S HN 0.589 nan 8.310 nan 0.000 0.520 44 G N 1.014 109.835 108.800 0.036 0.000 2.507 44 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.205 44 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.205 44 G C -0.028 174.899 174.900 0.045 0.000 0.996 44 G CA -0.485 44.638 45.100 0.039 0.000 0.776 44 G HN 0.342 nan 8.290 nan 0.000 0.532 45 M N 1.877 121.504 119.600 0.046 0.000 2.227 45 M HA 0.496 4.974 4.480 -0.004 0.000 0.349 45 M C 1.073 177.404 176.300 0.053 0.000 1.443 45 M CA 0.461 55.792 55.300 0.050 0.000 1.110 45 M CB 0.892 33.522 32.600 0.050 0.000 1.773 45 M HN -0.008 nan 8.290 nan 0.000 0.463 46 S N 3.249 118.984 115.700 0.058 0.000 2.502 46 S HA 0.194 4.661 4.470 -0.004 0.000 0.228 46 S C 0.025 174.660 174.600 0.059 0.000 1.061 46 S CA -0.135 58.099 58.200 0.058 0.000 0.935 46 S CB 0.549 63.786 63.200 0.062 0.000 0.809 46 S HN 0.644 nan 8.310 nan 0.000 0.510 47 V N 1.621 121.579 119.914 0.074 0.000 2.588 47 V HA 0.770 4.888 4.120 -0.004 0.000 0.304 47 V C -0.589 175.560 176.094 0.091 0.000 1.042 47 V CA -1.116 61.234 62.300 0.084 0.000 0.877 47 V CB 1.411 33.315 31.823 0.134 0.000 0.996 47 V HN 0.276 nan 8.190 nan 0.000 0.425 48 A N 4.675 127.538 122.820 0.071 0.000 2.249 48 A HA 0.719 5.037 4.320 -0.004 0.000 0.314 48 A C -0.027 177.614 177.584 0.095 0.000 1.290 48 A CA -0.536 51.550 52.037 0.082 0.000 0.893 48 A CB 0.432 19.469 19.000 0.062 0.000 1.165 48 A HN 0.860 nan 8.150 nan 0.000 0.530 49 R N 2.980 123.571 120.500 0.151 0.000 2.349 49 R HA 0.622 4.960 4.340 -0.004 0.000 0.299 49 R C -0.888 175.536 176.300 0.207 0.000 1.027 49 R CA -0.305 55.909 56.100 0.191 0.000 0.958 49 R CB 0.646 31.124 30.300 0.297 0.000 1.047 49 R HN 0.760 nan 8.270 nan 0.000 0.468 50 M N 3.956 123.684 119.600 0.213 0.000 2.043 50 M HA 0.202 4.680 4.480 -0.004 0.000 0.322 50 M C -0.647 175.824 176.300 0.285 0.000 0.962 50 M CA -0.852 54.629 55.300 0.301 0.000 0.927 50 M CB 1.685 34.488 32.600 0.340 0.000 1.466 50 M HN 0.441 nan 8.290 nan 0.000 0.412 51 N N 2.244 121.146 118.700 0.336 0.000 2.439 51 N HA 0.190 4.928 4.740 -0.004 0.000 0.243 51 N C -0.269 175.381 175.510 0.234 0.000 1.088 51 N CA -0.056 53.176 53.050 0.303 0.000 0.940 51 N CB 0.284 38.970 38.487 0.333 0.000 1.180 51 N HN 0.448 nan 8.380 nan 0.000 0.505 52 F N 1.165 121.068 119.950 -0.078 0.000 2.802 52 F HA 0.052 4.577 4.527 -0.004 0.000 0.300 52 F C 2.053 177.864 175.800 0.020 0.000 1.168 52 F CA 0.276 58.214 58.000 -0.103 0.000 1.433 52 F CB 0.065 38.980 39.000 -0.140 0.000 1.115 52 F HN 0.462 nan 8.300 nan 0.000 0.582 53 S N -1.866 113.890 115.700 0.094 0.000 2.406 53 S HA -0.058 4.410 4.470 -0.004 0.000 0.228 53 S C 0.377 174.838 174.600 -0.233 0.000 1.020 53 S CA 0.674 58.815 58.200 -0.099 0.000 0.965 53 S CB -0.370 62.688 63.200 -0.237 0.000 0.798 53 S HN 0.385 nan 8.310 nan 0.000 0.488 54 H N -0.616 118.524 119.070 0.116 0.000 2.651 54 H HA 0.602 5.156 4.556 -0.004 0.000 0.353 54 H C 0.985 176.307 175.328 -0.009 0.000 1.178 54 H CA -0.045 56.023 56.048 0.033 0.000 1.224 54 H CB 0.784 30.549 29.762 0.004 0.000 1.702 54 H HN 0.275 nan 8.280 nan 0.000 0.550 55 G N 0.418 109.176 108.800 -0.070 0.000 2.601 55 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.252 55 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.252 55 G C -0.304 174.534 174.900 -0.104 0.000 1.294 55 G CA -0.026 44.879 45.100 -0.325 0.000 0.912 55 G HN 1.199 nan 8.290 nan 0.000 0.574 56 S N -3.416 112.241 115.700 -0.072 0.000 2.705 56 S HA 0.655 5.123 4.470 -0.004 0.000 0.280 56 S C 0.654 175.291 174.600 0.062 0.000 1.174 56 S CA 0.338 58.557 58.200 0.031 0.000 0.823 56 S CB 1.328 64.534 63.200 0.009 0.000 1.162 56 S HN 0.856 nan 8.310 nan 0.000 0.487 57 H N 0.298 119.257 119.070 -0.184 0.000 2.352 57 H HA -0.079 4.474 4.556 -0.004 0.000 0.299 57 H C 1.943 177.150 175.328 -0.202 0.000 1.097 57 H CA 1.998 57.806 56.048 -0.400 0.000 1.311 57 H CB 0.125 29.503 29.762 -0.639 0.000 1.377 57 H HN 0.800 nan 8.280 nan 0.000 0.504 58 E N 0.362 120.589 120.200 0.046 0.000 2.106 58 E HA -0.192 4.156 4.350 -0.004 0.000 0.192 58 E C 1.935 178.572 176.600 0.063 0.000 0.984 58 E CA 0.635 57.077 56.400 0.071 0.000 0.806 58 E CB -0.034 29.700 29.700 0.056 0.000 0.750 58 E HN 0.438 nan 8.360 nan 0.000 0.458 59 Y N 0.527 120.770 120.300 -0.095 0.000 2.163 59 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 59 Y C 2.184 177.954 175.900 -0.216 0.000 1.136 59 Y CA 1.954 59.942 58.100 -0.186 0.000 1.147 59 Y CB -0.077 38.201 38.460 -0.303 0.000 0.987 59 Y HN 0.174 nan 8.280 nan 0.000 0.509 60 H N -0.777 118.315 119.070 0.036 0.000 2.524 60 H HA -0.095 4.459 4.556 -0.004 0.000 0.282 60 H C 1.924 177.318 175.328 0.110 0.000 1.016 60 H CA 1.318 57.365 56.048 -0.000 0.000 1.270 60 H CB 0.032 29.663 29.762 -0.218 0.000 1.394 60 H HN 0.422 nan 8.280 nan 0.000 0.568 61 Q N 0.878 120.825 119.800 0.244 0.000 2.079 61 Q HA -0.088 4.250 4.340 -0.004 0.000 0.200 61 Q C 1.970 178.020 176.000 0.084 0.000 0.974 61 Q CA 1.942 57.899 55.803 0.256 0.000 0.840 61 Q CB -0.135 28.785 28.738 0.304 0.000 0.898 61 Q HN 0.239 nan 8.270 nan 0.000 0.430 62 T N -0.280 114.260 114.554 -0.024 0.000 2.833 62 T HA -0.116 4.232 4.350 -0.004 0.000 0.269 62 T C 1.651 176.288 174.700 -0.106 0.000 1.054 62 T CA 1.588 63.629 62.100 -0.099 0.000 1.135 62 T CB -0.492 68.252 68.868 -0.206 0.000 0.869 62 T HN 0.391 nan 8.240 nan 0.000 0.466 63 T N 2.291 116.780 114.554 -0.109 0.000 2.701 63 T HA 0.034 4.381 4.350 -0.004 0.000 0.263 63 T C 2.004 176.712 174.700 0.014 0.000 1.040 63 T CA 0.942 63.015 62.100 -0.045 0.000 1.147 63 T CB -0.438 68.446 68.868 0.027 0.000 0.865 63 T HN 0.325 nan 8.240 nan 0.000 0.426 64 I N 1.787 122.389 120.570 0.054 0.000 2.118 64 I HA -0.253 3.915 4.170 -0.004 0.000 0.241 64 I C 2.412 178.533 176.117 0.006 0.000 1.070 64 I CA 1.192 62.514 61.300 0.038 0.000 1.327 64 I CB -0.527 37.500 38.000 0.046 0.000 1.034 64 I HN 0.162 nan 8.210 nan 0.000 0.405 65 N N 1.045 119.747 118.700 0.004 0.000 2.069 65 N HA -0.178 4.560 4.740 -0.004 0.000 0.191 65 N C 1.584 177.084 175.510 -0.015 0.000 1.031 65 N CA 1.433 54.478 53.050 -0.008 0.000 0.852 65 N CB -0.600 37.883 38.487 -0.006 0.000 1.018 65 N HN 0.358 nan 8.380 nan 0.000 0.423 66 N N 0.154 118.841 118.700 -0.021 0.000 2.250 66 N HA -0.015 4.723 4.740 -0.004 0.000 0.181 66 N C 1.827 177.328 175.510 -0.014 0.000 1.017 66 N CA 0.368 53.404 53.050 -0.023 0.000 0.866 66 N CB -0.437 38.028 38.487 -0.038 0.000 0.985 66 N HN 0.016 nan 8.380 nan 0.000 0.429 67 V N 1.768 121.677 119.914 -0.008 0.000 2.287 67 V HA -0.218 3.900 4.120 -0.004 0.000 0.248 67 V C 2.318 178.408 176.094 -0.006 0.000 1.053 67 V CA 1.604 63.904 62.300 0.000 0.000 1.027 67 V CB -0.358 31.472 31.823 0.011 0.000 0.646 67 V HN 0.268 nan 8.190 nan 0.000 0.447 68 R N -0.671 119.821 120.500 -0.013 0.000 2.115 68 R HA -0.177 4.161 4.340 -0.004 0.000 0.230 68 R C 2.402 178.690 176.300 -0.019 0.000 1.111 68 R CA 1.490 57.578 56.100 -0.021 0.000 0.976 68 R CB -0.258 30.026 30.300 -0.028 0.000 0.870 68 R HN 0.588 nan 8.270 nan 0.000 0.445 69 Q N 0.143 119.933 119.800 -0.016 0.000 2.083 69 Q HA -0.078 4.259 4.340 -0.004 0.000 0.198 69 Q C 1.992 177.987 176.000 -0.010 0.000 0.969 69 Q CA 1.370 57.164 55.803 -0.014 0.000 0.838 69 Q CB 0.030 28.759 28.738 -0.014 0.000 0.900 69 Q HN 0.357 nan 8.270 nan 0.000 0.436 70 A N 0.564 123.380 122.820 -0.007 0.000 1.898 70 A HA -0.049 4.269 4.320 -0.004 0.000 0.216 70 A C 2.202 179.787 177.584 0.001 0.000 1.181 70 A CA 1.481 53.517 52.037 -0.002 0.000 0.620 70 A CB -0.759 18.242 19.000 0.001 0.000 0.819 70 A HN 0.505 nan 8.150 nan 0.000 0.442 71 A N -0.341 122.478 122.820 -0.001 0.000 1.968 71 A HA 0.272 4.590 4.320 -0.004 0.000 0.217 71 A C 2.401 179.983 177.584 -0.003 0.000 1.169 71 A CA 1.720 53.758 52.037 0.001 0.000 0.638 71 A CB -0.734 18.264 19.000 -0.004 0.000 0.812 71 A HN 0.911 nan 8.150 nan 0.000 0.446 72 A N -0.047 122.767 122.820 -0.010 0.000 1.897 72 A HA -0.102 4.216 4.320 -0.004 0.000 0.215 72 A C 1.874 179.456 177.584 -0.004 0.000 1.181 72 A CA 1.451 53.481 52.037 -0.012 0.000 0.620 72 A CB -0.434 18.555 19.000 -0.019 0.000 0.821 72 A HN 0.581 nan 8.150 nan 0.000 0.443 73 E N -0.419 119.779 120.200 -0.003 0.000 2.204 73 E HA -0.053 4.294 4.350 -0.004 0.000 0.194 73 E C 1.674 178.277 176.600 0.005 0.000 0.989 73 E CA 0.766 57.167 56.400 0.001 0.000 0.824 73 E CB -0.137 29.562 29.700 -0.001 0.000 0.756 73 E HN 0.610 nan 8.360 nan 0.000 0.477 74 L N -1.078 120.150 121.223 0.009 0.000 2.354 74 L HA 0.164 4.502 4.340 -0.004 0.000 0.212 74 L C 1.255 178.138 176.870 0.021 0.000 1.091 74 L CA 0.454 55.303 54.840 0.015 0.000 0.828 74 L CB 0.314 42.384 42.059 0.018 0.000 0.973 74 L HN 0.238 nan 8.230 nan 0.000 0.461 75 G N 1.010 109.821 108.800 0.019 0.000 2.207 75 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.216 75 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.216 75 G C -0.134 174.788 174.900 0.037 0.000 1.053 75 G CA 0.035 45.151 45.100 0.026 0.000 0.764 75 G HN 0.227 nan 8.290 nan 0.000 0.495 76 V N -3.757 116.174 119.914 0.028 0.000 3.158 76 V HA 0.858 4.976 4.120 -0.004 0.000 0.311 76 V C -0.366 175.734 176.094 0.010 0.000 1.181 76 V CA -1.857 60.464 62.300 0.035 0.000 1.054 76 V CB 2.174 34.025 31.823 0.047 0.000 1.085 76 V HN 0.143 nan 8.190 nan 0.000 0.446 77 N N 1.995 120.701 118.700 0.010 0.000 2.476 77 N HA 0.546 5.283 4.740 -0.004 0.000 0.257 77 N C -1.260 174.250 175.510 0.001 0.000 0.970 77 N CA -0.280 52.762 53.050 -0.014 0.000 0.938 77 N CB 1.702 40.170 38.487 -0.032 0.000 1.144 77 N HN 0.569 nan 8.380 nan 0.000 0.500 78 I N 1.405 121.972 120.570 -0.004 0.000 2.377 78 I HA 0.346 4.514 4.170 -0.004 0.000 0.293 78 I C 0.758 176.873 176.117 -0.003 0.000 0.987 78 I CA -1.083 60.221 61.300 0.007 0.000 1.185 78 I CB 1.140 39.148 38.000 0.014 0.000 1.341 78 I HN 0.338 nan 8.210 nan 0.000 0.455 79 A N 7.560 130.383 122.820 0.005 0.000 2.425 79 A HA 0.612 4.929 4.320 -0.004 0.000 0.249 79 A C -0.113 177.460 177.584 -0.018 0.000 1.084 79 A CA -0.169 51.862 52.037 -0.010 0.000 0.781 79 A CB 0.166 19.168 19.000 0.004 0.000 1.019 79 A HN 0.636 nan 8.150 nan 0.000 0.490 80 I N 1.532 122.073 120.570 -0.048 0.000 2.378 80 I HA 0.540 4.708 4.170 -0.004 0.000 0.291 80 I C 0.412 176.448 176.117 -0.135 0.000 0.992 80 I CA -0.162 61.105 61.300 -0.054 0.000 1.154 80 I CB 1.872 39.850 38.000 -0.036 0.000 1.315 80 I HN 0.676 nan 8.210 nan 0.000 0.448 81 A N 7.020 129.733 122.820 -0.178 0.000 2.342 81 A HA 0.756 5.074 4.320 -0.004 0.000 0.323 81 A C -1.121 176.289 177.584 -0.290 0.000 1.125 81 A CA -0.526 51.251 52.037 -0.433 0.000 0.785 81 A CB 1.400 19.887 19.000 -0.856 0.000 1.221 81 A HN 0.753 nan 8.150 nan 0.000 0.463 82 L N 2.543 123.561 121.223 -0.342 0.000 2.276 82 L HA 0.367 4.705 4.340 -0.004 0.000 0.286 82 L C -0.766 175.995 176.870 -0.181 0.000 1.024 82 L CA -0.517 54.179 54.840 -0.241 0.000 0.826 82 L CB 0.865 42.701 42.059 -0.371 0.000 1.211 82 L HN 0.713 nan 8.230 nan 0.000 0.422 83 D N 3.499 123.909 120.400 0.017 0.000 2.295 83 D HA 0.138 4.776 4.640 -0.004 0.000 0.248 83 D C -0.258 176.093 176.300 0.085 0.000 1.154 83 D CA -0.065 54.021 54.000 0.143 0.000 0.857 83 D CB 1.379 42.333 40.800 0.257 0.000 1.117 83 D HN 0.456 nan 8.370 nan 0.000 0.468 84 T N 3.306 117.902 114.554 0.070 0.000 2.860 84 T HA 0.087 4.435 4.350 -0.004 0.000 0.299 84 T C 1.600 176.376 174.700 0.126 0.000 1.045 84 T CA -0.276 61.858 62.100 0.056 0.000 1.071 84 T CB 1.317 70.217 68.868 0.053 0.000 0.985 84 T HN 0.315 nan 8.240 nan 0.000 0.537 85 K N 0.867 121.343 120.400 0.126 0.000 2.021 85 K HA 0.302 4.620 4.320 -0.004 0.000 0.205 85 K C 1.335 178.047 176.600 0.187 0.000 1.047 85 K CA 0.602 56.975 56.287 0.144 0.000 0.943 85 K CB -0.421 32.147 32.500 0.113 0.000 0.725 85 K HN 0.905 nan 8.250 nan 0.000 0.439 86 G N 1.286 110.174 108.800 0.147 0.000 2.741 86 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.222 86 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.222 86 G C -2.633 172.292 174.900 0.043 0.000 1.364 86 G CA -0.545 44.650 45.100 0.159 0.000 0.866 86 G HN 0.087 nan 8.290 nan 0.000 0.555 87 P HA 0.224 nan 4.420 nan 0.000 0.241 87 P C -0.065 176.967 177.300 -0.446 0.000 1.760 87 P CA 0.672 63.686 63.100 -0.143 0.000 1.081 87 P CB -0.561 31.089 31.700 -0.084 0.000 1.975 88 E N 1.822 121.797 120.200 -0.376 0.000 2.263 88 E HA 0.642 4.990 4.350 -0.004 0.000 0.264 88 E C -0.917 175.533 176.600 -0.249 0.000 0.923 88 E CA -1.236 54.854 56.400 -0.516 0.000 0.802 88 E CB 1.570 31.089 29.700 -0.302 0.000 1.228 88 E HN 0.076 nan 8.360 nan 0.000 0.417 89 I N 1.370 121.800 120.570 -0.235 0.000 2.404 89 I HA 0.477 4.644 4.170 -0.004 0.000 0.293 89 I C -0.039 176.049 176.117 -0.048 0.000 0.992 89 I CA -1.018 60.204 61.300 -0.130 0.000 1.149 89 I CB 1.371 39.250 38.000 -0.201 0.000 1.315 89 I HN 0.329 nan 8.210 nan 0.000 0.446 90 R N 2.867 123.356 120.500 -0.019 0.000 2.807 90 R HA 0.546 4.884 4.340 -0.004 0.000 0.276 90 R C -0.237 176.061 176.300 -0.003 0.000 0.979 90 R CA -0.675 55.434 56.100 0.015 0.000 0.928 90 R CB 2.407 32.720 30.300 0.022 0.000 1.191 90 R HN 0.795 nan 8.270 nan 0.000 0.471 91 T N -1.616 112.966 114.554 0.046 0.000 2.770 91 T HA 0.473 4.821 4.350 -0.004 0.000 0.281 91 T C 0.859 175.575 174.700 0.026 0.000 0.981 91 T CA -0.393 61.737 62.100 0.050 0.000 0.955 91 T CB 1.074 70.028 68.868 0.142 0.000 1.060 91 T HN 0.542 nan 8.240 nan 0.000 0.531 92 G N -0.707 108.120 108.800 0.045 0.000 2.525 92 G HA2 0.496 4.454 3.960 -0.004 0.000 0.287 92 G HA3 0.496 4.454 3.960 -0.004 0.000 0.287 92 G C -0.457 174.310 174.900 -0.222 0.000 1.350 92 G CA -0.860 44.303 45.100 0.104 0.000 1.039 92 G HN 0.838 nan 8.290 nan 0.000 0.513 93 Q N -1.395 118.297 119.800 -0.180 0.000 2.237 93 Q HA 0.505 4.842 4.340 -0.004 0.000 0.219 93 Q C -1.310 174.416 176.000 -0.457 0.000 0.999 93 Q CA -0.101 55.566 55.803 -0.226 0.000 0.959 93 Q CB 1.438 30.154 28.738 -0.036 0.000 1.173 93 Q HN 0.379 nan 8.270 nan 0.000 0.527 94 F N -0.661 119.324 119.950 0.057 0.000 2.561 94 F HA 0.323 4.848 4.527 -0.004 0.000 0.321 94 F C -0.331 175.495 175.800 0.043 0.000 1.065 94 F CA -1.139 56.892 58.000 0.051 0.000 0.934 94 F CB 1.265 40.268 39.000 0.006 0.000 1.215 94 F HN 0.129 nan 8.300 nan 0.000 0.471 95 V N 2.481 122.544 119.914 0.249 0.000 2.479 95 V HA 0.380 4.498 4.120 -0.004 0.000 0.281 95 V C 0.850 177.017 176.094 0.122 0.000 1.031 95 V CA 1.253 63.642 62.300 0.148 0.000 1.038 95 V CB 0.103 32.003 31.823 0.128 0.000 0.981 95 V HN 1.093 nan 8.190 nan 0.000 0.478 96 G N 3.946 112.795 108.800 0.083 0.000 2.420 96 G HA2 -0.083 3.875 3.960 -0.004 0.000 0.221 96 G HA3 -0.083 3.875 3.960 -0.004 0.000 0.221 96 G C 0.930 175.860 174.900 0.049 0.000 1.117 96 G CA 0.420 45.553 45.100 0.054 0.000 0.657 96 G HN 1.899 nan 8.290 nan 0.000 0.512 97 G N -0.282 108.564 108.800 0.077 0.000 3.967 97 G HA2 0.364 4.322 3.960 -0.004 0.000 0.210 97 G HA3 0.364 4.322 3.960 -0.004 0.000 0.210 97 G C -0.073 174.863 174.900 0.060 0.000 1.127 97 G CA 0.935 46.075 45.100 0.066 0.000 0.887 97 G HN 1.648 nan 8.290 nan 0.000 0.367 98 D N 0.084 120.455 120.400 -0.049 0.000 2.758 98 D HA 0.804 5.442 4.640 -0.004 0.000 0.279 98 D C -0.273 175.731 176.300 -0.493 0.000 1.111 98 D CA -0.333 53.505 54.000 -0.270 0.000 1.109 98 D CB 1.265 41.934 40.800 -0.219 0.000 1.428 98 D HN 1.156 nan 8.370 nan 0.000 0.586 99 A N -0.118 122.287 122.820 -0.693 0.000 2.414 99 A HA 0.517 4.835 4.320 -0.004 0.000 0.286 99 A C -1.040 176.327 177.584 -0.361 0.000 1.073 99 A CA -0.819 50.877 52.037 -0.569 0.000 0.727 99 A CB 1.326 19.779 19.000 -0.911 0.000 1.215 99 A HN 0.378 nan 8.150 nan 0.000 0.430 100 V N 4.679 124.466 119.914 -0.211 0.000 2.223 100 V HA 0.111 4.229 4.120 -0.004 0.000 0.249 100 V C 0.196 176.227 176.094 -0.107 0.000 1.233 100 V CA -0.094 62.114 62.300 -0.154 0.000 1.131 100 V CB -0.390 31.369 31.823 -0.107 0.000 1.298 100 V HN 0.802 nan 8.190 nan 0.000 0.498 101 M N 3.298 122.831 119.600 -0.111 0.000 2.292 101 M HA 0.284 4.762 4.480 -0.004 0.000 0.342 101 M C 0.385 176.669 176.300 -0.026 0.000 1.538 101 M CA 0.515 55.786 55.300 -0.047 0.000 1.163 101 M CB -0.599 31.988 32.600 -0.022 0.000 1.823 101 M HN 0.550 nan 8.290 nan 0.000 0.462 102 E N 2.053 122.242 120.200 -0.018 0.000 2.313 102 E HA 0.308 4.655 4.350 -0.004 0.000 0.272 102 E C -0.042 176.554 176.600 -0.006 0.000 1.038 102 E CA -0.663 55.728 56.400 -0.014 0.000 0.863 102 E CB 1.514 31.205 29.700 -0.015 0.000 1.060 102 E HN 0.426 nan 8.360 nan 0.000 0.402 103 R N 1.010 121.507 120.500 -0.005 0.000 2.442 103 R HA 0.160 4.498 4.340 -0.004 0.000 0.291 103 R C 0.641 176.937 176.300 -0.007 0.000 1.069 103 R CA 1.085 57.184 56.100 -0.002 0.000 1.022 103 R CB 0.061 30.361 30.300 -0.001 0.000 0.976 103 R HN 0.826 nan 8.270 nan 0.000 0.443 104 G N 1.955 110.750 108.800 -0.009 0.000 2.179 104 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.260 104 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.260 104 G C -0.056 174.830 174.900 -0.022 0.000 0.977 104 G CA 0.135 45.227 45.100 -0.014 0.000 0.641 104 G HN 0.897 nan 8.290 nan 0.000 0.533 105 A N -0.449 122.356 122.820 -0.025 0.000 2.293 105 A HA 0.838 5.156 4.320 -0.004 0.000 0.302 105 A C 0.493 178.038 177.584 -0.065 0.000 1.119 105 A CA 0.824 52.840 52.037 -0.035 0.000 0.823 105 A CB 1.120 20.106 19.000 -0.022 0.000 1.097 105 A HN 1.207 nan 8.150 nan 0.000 0.491 106 T N -0.173 114.322 114.554 -0.098 0.000 2.875 106 T HA 0.542 4.890 4.350 -0.004 0.000 0.284 106 T C -0.140 174.389 174.700 -0.286 0.000 0.995 106 T CA 0.120 62.098 62.100 -0.203 0.000 1.060 106 T CB -0.379 68.355 68.868 -0.223 0.000 0.967 106 T HN 1.469 nan 8.240 nan 0.000 0.476 107 C N 3.229 122.271 119.300 -0.430 0.000 3.323 107 C HA 0.870 5.328 4.460 -0.004 0.000 0.324 107 C C -1.954 172.611 174.990 -0.709 0.000 1.428 107 C CA -1.284 57.478 59.018 -0.427 0.000 1.368 107 C CB 0.292 27.992 27.740 -0.067 0.000 1.731 107 C HN 0.840 nan 8.230 nan 0.000 0.455 108 Y N 0.314 120.525 120.300 -0.148 0.000 2.421 108 Y HA 0.590 5.138 4.550 -0.005 0.000 0.339 108 Y C 0.076 175.720 175.900 -0.426 0.000 0.996 108 Y CA -0.954 57.007 58.100 -0.232 0.000 1.046 108 Y CB 1.935 40.283 38.460 -0.187 0.000 1.226 108 Y HN 0.786 nan 8.280 nan 0.000 0.445 109 V N 0.146 119.892 119.914 -0.279 0.000 2.333 109 V HA 0.616 4.734 4.120 -0.004 0.000 0.274 109 V C -0.069 175.904 176.094 -0.203 0.000 1.028 109 V CA -0.347 61.696 62.300 -0.429 0.000 0.851 109 V CB 0.822 32.406 31.823 -0.399 0.000 1.000 109 V HN 0.815 nan 8.190 nan 0.000 0.456 110 T N 3.263 117.720 114.554 -0.162 0.000 2.934 110 T HA 0.450 4.798 4.350 -0.004 0.000 0.283 110 T C 1.024 175.774 174.700 0.084 0.000 1.005 110 T CA 0.353 62.428 62.100 -0.042 0.000 1.041 110 T CB 1.600 70.413 68.868 -0.092 0.000 1.042 110 T HN 0.885 nan 8.240 nan 0.000 0.505 111 T N 1.927 116.553 114.554 0.120 0.000 3.040 111 T HA 0.156 4.504 4.350 -0.004 0.000 0.250 111 T C 0.268 175.164 174.700 0.327 0.000 1.058 111 T CA -0.263 61.948 62.100 0.185 0.000 0.988 111 T CB -0.064 68.857 68.868 0.087 0.000 0.993 111 T HN 0.598 nan 8.240 nan 0.000 0.519 112 D N 2.786 123.351 120.400 0.273 0.000 2.382 112 D HA 0.121 4.758 4.640 -0.004 0.000 0.259 112 D C -1.758 174.604 176.300 0.104 0.000 1.224 112 D CA -2.078 52.053 54.000 0.218 0.000 0.894 112 D CB 1.361 42.326 40.800 0.275 0.000 1.127 112 D HN 0.021 nan 8.370 nan 0.000 0.487 113 P HA -0.007 nan 4.420 nan 0.000 0.234 113 P C 0.543 177.600 177.300 -0.406 0.000 1.167 113 P CA 0.467 63.277 63.100 -0.484 0.000 0.763 113 P CB 0.249 31.822 31.700 -0.211 0.000 0.835 114 A N -1.408 121.274 122.820 -0.231 0.000 2.067 114 A HA -0.009 4.309 4.320 -0.004 0.000 0.217 114 A C 1.238 178.564 177.584 -0.431 0.000 1.156 114 A CA 0.738 52.584 52.037 -0.318 0.000 0.683 114 A CB -1.255 17.536 19.000 -0.349 0.000 0.808 114 A HN 0.135 nan 8.150 nan 0.000 0.455 115 F N -0.497 119.351 119.950 -0.169 0.000 2.713 115 F HA 0.381 4.906 4.527 -0.004 0.000 0.294 115 F C 1.976 177.712 175.800 -0.107 0.000 1.152 115 F CA 0.158 58.111 58.000 -0.079 0.000 1.385 115 F CB -0.006 39.005 39.000 0.018 0.000 0.981 115 F HN 0.236 nan 8.300 nan 0.000 0.514 116 A N 0.376 123.083 122.820 -0.188 0.000 1.930 116 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 116 A C 1.972 179.531 177.584 -0.041 0.000 1.175 116 A CA 1.973 53.897 52.037 -0.189 0.000 0.627 116 A CB -0.317 18.463 19.000 -0.367 0.000 0.815 116 A HN 0.427 nan 8.150 nan 0.000 0.443 117 D N -1.860 118.506 120.400 -0.057 0.000 2.441 117 D HA 0.065 4.703 4.640 -0.004 0.000 0.210 117 D C 0.718 177.024 176.300 0.010 0.000 1.102 117 D CA 0.065 54.049 54.000 -0.027 0.000 0.840 117 D CB -0.107 40.672 40.800 -0.036 0.000 0.990 117 D HN 0.276 nan 8.370 nan 0.000 0.505 118 K N 1.321 121.738 120.400 0.029 0.000 2.994 118 K HA 0.285 4.603 4.320 -0.004 0.000 0.231 118 K C 0.295 177.033 176.600 0.231 0.000 1.174 118 K CA -0.274 56.076 56.287 0.105 0.000 1.221 118 K CB 0.652 33.176 32.500 0.040 0.000 1.166 118 K HN 0.063 nan 8.250 nan 0.000 0.453 119 G N 0.982 109.882 108.800 0.167 0.000 2.353 119 G HA2 0.237 4.194 3.960 -0.004 0.000 0.284 119 G HA3 0.237 4.194 3.960 -0.004 0.000 0.284 119 G C 0.031 175.176 174.900 0.409 0.000 1.172 119 G CA -0.139 45.086 45.100 0.208 0.000 0.854 119 G HN 0.221 nan 8.290 nan 0.000 0.485 120 T N -1.129 113.709 114.554 0.473 0.000 2.831 120 T HA 0.428 4.776 4.350 -0.004 0.000 0.287 120 T C 1.192 176.150 174.700 0.430 0.000 1.070 120 T CA -0.784 61.561 62.100 0.407 0.000 1.010 120 T CB 1.938 70.959 68.868 0.254 0.000 1.264 120 T HN 0.514 nan 8.240 nan 0.000 0.532 121 K N -0.115 120.421 120.400 0.226 0.000 2.365 121 K HA -0.026 4.292 4.320 -0.004 0.000 0.199 121 K C 0.486 177.216 176.600 0.216 0.000 1.045 121 K CA 1.085 57.474 56.287 0.170 0.000 0.962 121 K CB -0.138 32.378 32.500 0.027 0.000 0.759 121 K HN 0.423 nan 8.250 nan 0.000 0.469 122 D N 0.821 121.344 120.400 0.206 0.000 2.301 122 D HA 0.039 4.677 4.640 -0.004 0.000 0.206 122 D C -0.064 176.361 176.300 0.209 0.000 0.979 122 D CA 0.751 54.849 54.000 0.163 0.000 0.874 122 D CB 0.485 41.374 40.800 0.148 0.000 0.968 122 D HN 0.168 nan 8.370 nan 0.000 0.510 123 K N 0.028 120.583 120.400 0.258 0.000 2.575 123 K HA 0.304 4.622 4.320 -0.004 0.000 0.255 123 K C -1.761 174.998 176.600 0.265 0.000 0.953 123 K CA -0.563 55.820 56.287 0.160 0.000 0.840 123 K CB 1.243 33.762 32.500 0.032 0.000 1.303 123 K HN -0.101 nan 8.250 nan 0.000 0.438 124 F N 0.948 120.967 119.950 0.115 0.000 2.715 124 F HA 0.576 5.101 4.527 -0.003 0.000 0.318 124 F C -1.684 174.189 175.800 0.122 0.000 1.141 124 F CA -1.276 56.794 58.000 0.116 0.000 0.950 124 F CB 0.662 39.746 39.000 0.139 0.000 1.374 124 F HN 0.389 nan 8.300 nan 0.000 0.477 125 Y N 1.956 122.384 120.300 0.215 0.000 2.387 125 Y HA 0.802 5.350 4.550 -0.004 0.000 0.330 125 Y C -1.363 174.634 175.900 0.161 0.000 1.133 125 Y CA -1.653 56.518 58.100 0.118 0.000 1.152 125 Y CB 1.319 39.852 38.460 0.122 0.000 1.215 125 Y HN 0.639 nan 8.280 nan 0.000 0.466 126 I N 5.090 125.284 120.570 -0.626 0.000 2.533 126 I HA 0.199 4.366 4.170 -0.004 0.000 0.290 126 I C -0.268 175.341 176.117 -0.846 0.000 1.056 126 I CA -0.728 60.227 61.300 -0.574 0.000 1.057 126 I CB 2.120 40.024 38.000 -0.159 0.000 1.240 126 I HN 0.767 nan 8.210 nan 0.000 0.423 127 D N 3.909 123.932 120.400 -0.629 0.000 2.371 127 D HA -0.181 4.457 4.640 -0.004 0.000 0.221 127 D C 0.300 176.598 176.300 -0.002 0.000 0.986 127 D CA 0.526 54.355 54.000 -0.284 0.000 0.899 127 D CB -0.034 40.744 40.800 -0.035 0.000 0.902 127 D HN 0.289 nan 8.370 nan 0.000 0.530 128 Y N 2.138 122.357 120.300 -0.136 0.000 2.465 128 Y HA 0.061 4.608 4.550 -0.005 0.000 0.331 128 Y C 1.429 177.310 175.900 -0.032 0.000 1.102 128 Y CA -0.444 57.618 58.100 -0.064 0.000 1.358 128 Y CB 0.893 39.317 38.460 -0.060 0.000 1.213 128 Y HN -0.154 nan 8.280 nan 0.000 0.525 129 Q N 3.075 122.632 119.800 -0.405 0.000 2.050 129 Q HA -0.153 4.185 4.340 -0.004 0.000 0.202 129 Q C 0.120 175.971 176.000 -0.248 0.000 0.980 129 Q CA 1.653 57.294 55.803 -0.271 0.000 0.840 129 Q CB -0.211 28.366 28.738 -0.268 0.000 0.898 129 Q HN 0.765 nan 8.270 nan 0.000 0.424 130 N N 0.436 118.878 118.700 -0.431 0.000 2.696 130 N HA 0.103 4.841 4.740 -0.004 0.000 0.308 130 N C 1.025 176.541 175.510 0.011 0.000 1.915 130 N CA -0.059 52.882 53.050 -0.181 0.000 0.906 130 N CB 0.301 38.692 38.487 -0.160 0.000 1.284 130 N HN 0.194 nan 8.380 nan 0.000 0.488 131 L N -2.196 119.115 121.223 0.146 0.000 2.156 131 L HA 0.144 4.482 4.340 -0.004 0.000 0.208 131 L C 1.567 178.512 176.870 0.126 0.000 1.095 131 L CA 1.023 56.015 54.840 0.254 0.000 0.770 131 L CB -0.434 41.754 42.059 0.215 0.000 0.914 131 L HN -0.023 nan 8.230 nan 0.000 0.439 132 S N 0.172 115.927 115.700 0.091 0.000 2.428 132 S HA -0.021 4.447 4.470 -0.004 0.000 0.230 132 S C 1.827 176.512 174.600 0.141 0.000 1.014 132 S CA 1.003 59.270 58.200 0.112 0.000 0.957 132 S CB -0.176 63.110 63.200 0.145 0.000 0.784 132 S HN 0.454 nan 8.310 nan 0.000 0.499 133 K N 0.694 121.149 120.400 0.092 0.000 2.366 133 K HA 0.098 4.415 4.320 -0.004 0.000 0.198 133 K C 1.488 178.131 176.600 0.072 0.000 1.044 133 K CA 0.523 56.850 56.287 0.066 0.000 0.973 133 K CB 0.093 32.610 32.500 0.028 0.000 0.767 133 K HN 0.226 nan 8.250 nan 0.000 0.475 134 V N 0.924 120.894 119.914 0.093 0.000 2.521 134 V HA -0.034 4.084 4.120 -0.004 0.000 0.239 134 V C 0.978 177.109 176.094 0.062 0.000 1.053 134 V CA 0.294 62.645 62.300 0.085 0.000 1.073 134 V CB 0.413 32.307 31.823 0.120 0.000 0.746 134 V HN 0.052 nan 8.190 nan 0.000 0.476 135 V N -0.303 119.645 119.914 0.056 0.000 2.617 135 V HA 0.602 4.720 4.120 -0.004 0.000 0.298 135 V C -0.226 175.880 176.094 0.020 0.000 1.048 135 V CA -0.843 61.470 62.300 0.021 0.000 0.964 135 V CB 1.212 33.032 31.823 -0.005 0.000 1.004 135 V HN 0.330 nan 8.190 nan 0.000 0.466 136 R N 2.794 123.293 120.500 -0.002 0.000 2.787 136 R HA 0.566 4.903 4.340 -0.004 0.000 0.271 136 R C -2.688 173.570 176.300 -0.069 0.000 0.993 136 R CA -2.071 54.035 56.100 0.010 0.000 0.993 136 R CB 1.521 31.838 30.300 0.029 0.000 1.155 136 R HN 0.522 nan 8.270 nan 0.000 0.486 137 P HA -0.054 nan 4.420 nan 0.000 0.263 137 P C 0.451 177.679 177.300 -0.119 0.000 1.175 137 P CA 1.151 64.180 63.100 -0.119 0.000 0.761 137 P CB 0.534 32.187 31.700 -0.078 0.000 0.794 138 G N 2.131 110.833 108.800 -0.163 0.000 2.307 138 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.210 138 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.210 138 G C 0.310 174.980 174.900 -0.383 0.000 1.005 138 G CA -0.341 44.632 45.100 -0.212 0.000 0.634 138 G HN 0.574 nan 8.290 nan 0.000 0.496 139 N N -0.192 118.300 118.700 -0.346 0.000 2.354 139 N HA 0.518 5.256 4.740 -0.004 0.000 0.246 139 N C -0.553 174.650 175.510 -0.511 0.000 1.285 139 N CA -0.014 52.761 53.050 -0.458 0.000 0.925 139 N CB 0.273 38.637 38.487 -0.206 0.000 1.174 139 N HN 0.324 nan 8.380 nan 0.000 0.478 140 Y N 0.199 120.413 120.300 -0.143 0.000 2.361 140 Y HA 0.496 5.045 4.550 -0.002 0.000 0.332 140 Y C -0.015 175.653 175.900 -0.388 0.000 1.101 140 Y CA -0.724 57.185 58.100 -0.318 0.000 1.137 140 Y CB 0.774 38.945 38.460 -0.481 0.000 1.207 140 Y HN 0.168 nan 8.280 nan 0.000 0.463 141 I N 3.671 124.097 120.570 -0.240 0.000 2.389 141 I HA 0.281 4.449 4.170 -0.004 0.000 0.288 141 I C -1.271 174.718 176.117 -0.214 0.000 0.999 141 I CA -0.936 60.268 61.300 -0.161 0.000 1.129 141 I CB 1.035 39.011 38.000 -0.041 0.000 1.288 141 I HN 0.516 nan 8.210 nan 0.000 0.444 142 Y N 6.471 126.817 120.300 0.077 0.000 2.341 142 Y HA 0.501 5.049 4.550 -0.004 0.000 0.340 142 Y C 0.182 176.123 175.900 0.068 0.000 0.997 142 Y CA -0.766 57.370 58.100 0.060 0.000 1.149 142 Y CB 0.861 39.343 38.460 0.037 0.000 1.171 142 Y HN 0.245 nan 8.280 nan 0.000 0.494 143 I N 2.201 122.887 120.570 0.193 0.000 2.603 143 I HA 0.234 4.401 4.170 -0.004 0.000 0.300 143 I C -0.189 176.009 176.117 0.135 0.000 1.017 143 I CA -1.096 60.303 61.300 0.164 0.000 1.098 143 I CB 1.615 39.716 38.000 0.168 0.000 1.279 143 I HN 0.658 nan 8.210 nan 0.000 0.437 144 D N 4.033 124.517 120.400 0.139 0.000 2.956 144 D HA -0.197 4.440 4.640 -0.004 0.000 0.240 144 D C -0.029 176.324 176.300 0.088 0.000 1.141 144 D CA 0.737 54.816 54.000 0.131 0.000 0.820 144 D CB -0.781 40.120 40.800 0.168 0.000 0.988 144 D HN 0.741 nan 8.370 nan 0.000 0.417 145 D N 0.439 120.898 120.400 0.098 0.000 2.737 145 D HA -0.190 4.448 4.640 -0.004 0.000 0.233 145 D C 1.223 177.545 176.300 0.037 0.000 1.155 145 D CA 2.090 56.130 54.000 0.067 0.000 0.667 145 D CB -1.373 39.459 40.800 0.053 0.000 1.060 145 D HN 1.199 nan 8.370 nan 0.000 0.427 146 G N -0.688 108.156 108.800 0.073 0.000 2.153 146 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.252 146 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.252 146 G C 1.149 176.083 174.900 0.056 0.000 0.994 146 G CA 0.445 45.601 45.100 0.093 0.000 0.698 146 G HN 0.547 nan 8.290 nan 0.000 0.521 147 I N -1.105 119.448 120.570 -0.029 0.000 2.500 147 I HA 0.194 4.362 4.170 -0.004 0.000 0.252 147 I C 1.198 177.223 176.117 -0.153 0.000 1.142 147 I CA 0.556 61.756 61.300 -0.167 0.000 1.451 147 I CB 0.085 37.838 38.000 -0.411 0.000 1.093 147 I HN 0.248 nan 8.210 nan 0.000 0.430 148 L N 0.995 122.186 121.223 -0.052 0.000 2.341 148 L HA 0.530 4.868 4.340 -0.004 0.000 0.278 148 L C -0.679 176.218 176.870 0.046 0.000 1.005 148 L CA -0.242 54.605 54.840 0.012 0.000 0.818 148 L CB 1.425 43.532 42.059 0.081 0.000 1.259 148 L HN -0.096 nan 8.230 nan 0.000 0.418 149 I N 5.758 126.333 120.570 0.008 0.000 2.377 149 I HA 0.370 4.538 4.170 -0.004 0.000 0.293 149 I C -0.842 175.262 176.117 -0.023 0.000 0.987 149 I CA -0.482 60.779 61.300 -0.066 0.000 1.185 149 I CB 1.445 39.383 38.000 -0.103 0.000 1.341 149 I HN 0.456 nan 8.210 nan 0.000 0.455 150 L N 6.581 127.780 121.223 -0.041 0.000 2.333 150 L HA 0.469 4.807 4.340 -0.004 0.000 0.280 150 L C -0.405 176.435 176.870 -0.050 0.000 1.004 150 L CA -0.476 54.355 54.840 -0.015 0.000 0.820 150 L CB 1.705 43.779 42.059 0.025 0.000 1.247 150 L HN 0.558 nan 8.230 nan 0.000 0.416 151 Q N 2.442 122.214 119.800 -0.047 0.000 2.307 151 Q HA 0.456 4.794 4.340 -0.004 0.000 0.262 151 Q C -1.124 174.811 176.000 -0.107 0.000 0.961 151 Q CA -0.707 55.047 55.803 -0.082 0.000 0.882 151 Q CB 2.084 30.793 28.738 -0.049 0.000 1.264 151 Q HN 0.452 nan 8.270 nan 0.000 0.446 152 V N 4.500 124.331 119.914 -0.138 0.000 2.555 152 V HA 0.009 4.127 4.120 -0.004 0.000 0.286 152 V C 0.376 176.392 176.094 -0.131 0.000 1.044 152 V CA 0.037 62.250 62.300 -0.145 0.000 1.026 152 V CB 1.361 33.078 31.823 -0.177 0.000 0.981 152 V HN 0.919 nan 8.190 nan 0.000 0.480 153 Q N 2.189 121.924 119.800 -0.110 0.000 2.387 153 Q HA 0.216 4.554 4.340 -0.004 0.000 0.212 153 Q C 0.571 176.531 176.000 -0.067 0.000 0.925 153 Q CA 0.793 56.549 55.803 -0.079 0.000 0.901 153 Q CB 0.708 29.413 28.738 -0.056 0.000 1.020 153 Q HN 1.019 nan 8.270 nan 0.000 0.545 154 S N -1.397 114.257 115.700 -0.077 0.000 2.595 154 S HA 0.359 4.827 4.470 -0.004 0.000 0.270 154 S C -1.212 173.334 174.600 -0.090 0.000 1.145 154 S CA -1.089 57.083 58.200 -0.048 0.000 0.825 154 S CB 0.643 63.856 63.200 0.022 0.000 1.107 154 S HN 0.150 nan 8.310 nan 0.000 0.461 155 H N 0.875 119.943 119.070 -0.003 0.000 2.652 155 H HA 0.398 4.953 4.556 -0.001 0.000 0.349 155 H C 0.519 175.845 175.328 -0.002 0.000 1.099 155 H CA -0.099 55.947 56.048 -0.004 0.000 1.417 155 H CB 0.902 30.657 29.762 -0.011 0.000 1.457 155 H HN 0.672 nan 8.280 nan 0.000 0.568 156 E N 1.303 121.559 120.200 0.092 0.000 2.184 156 E HA -0.008 4.339 4.350 -0.004 0.000 0.194 156 E C 0.100 176.702 176.600 0.004 0.000 0.978 156 E CA 0.260 56.673 56.400 0.022 0.000 0.998 156 E CB 0.257 29.931 29.700 -0.043 0.000 1.240 156 E HN 0.584 nan 8.360 nan 0.000 0.492 157 D N 0.836 121.227 120.400 -0.016 0.000 2.525 157 D HA 0.087 4.725 4.640 -0.004 0.000 0.229 157 D C 0.731 177.036 176.300 0.008 0.000 1.202 157 D CA 0.046 54.034 54.000 -0.019 0.000 0.828 157 D CB 0.754 41.524 40.800 -0.051 0.000 1.008 157 D HN 0.353 nan 8.370 nan 0.000 0.493 158 E N 0.229 120.456 120.200 0.045 0.000 4.807 158 E HA -0.340 4.007 4.350 -0.004 0.000 0.171 158 E C 0.677 177.318 176.600 0.069 0.000 1.266 158 E CA 1.416 57.853 56.400 0.062 0.000 2.327 158 E CB -0.581 29.125 29.700 0.011 0.000 1.829 158 E HN 0.137 nan 8.360 nan 0.000 0.414 159 Q N 0.224 120.044 119.800 0.033 0.000 2.444 159 Q HA 0.104 4.442 4.340 -0.004 0.000 0.206 159 Q C 0.091 176.097 176.000 0.010 0.000 0.948 159 Q CA 1.171 56.991 55.803 0.029 0.000 0.946 159 Q CB 0.998 29.755 28.738 0.032 0.000 1.027 159 Q HN 0.273 nan 8.270 nan 0.000 0.513 160 T N 0.836 115.388 114.554 -0.004 0.000 2.848 160 T HA 0.600 4.947 4.350 -0.004 0.000 0.285 160 T C -0.360 174.333 174.700 -0.012 0.000 0.995 160 T CA -0.485 61.592 62.100 -0.038 0.000 0.970 160 T CB 1.599 70.403 68.868 -0.105 0.000 0.976 160 T HN -0.034 nan 8.240 nan 0.000 0.441 161 L N 2.182 123.392 121.223 -0.021 0.000 2.341 161 L HA 0.490 4.828 4.340 -0.004 0.000 0.278 161 L C 0.461 177.356 176.870 0.042 0.000 1.005 161 L CA -0.871 53.942 54.840 -0.046 0.000 0.818 161 L CB 1.903 43.885 42.059 -0.128 0.000 1.259 161 L HN 0.634 nan 8.230 nan 0.000 0.418 162 E N 2.278 122.511 120.200 0.056 0.000 2.217 162 E HA 0.241 4.589 4.350 -0.004 0.000 0.279 162 E C -1.230 175.301 176.600 -0.114 0.000 1.068 162 E CA -0.398 56.035 56.400 0.055 0.000 0.882 162 E CB 0.701 30.466 29.700 0.108 0.000 1.039 162 E HN 0.566 nan 8.360 nan 0.000 0.418 163 C N 2.788 121.952 119.300 -0.226 0.000 2.630 163 C HA 0.653 5.111 4.460 -0.004 0.000 0.346 163 C C -0.284 174.598 174.990 -0.179 0.000 1.245 163 C CA -0.604 58.306 59.018 -0.179 0.000 1.804 163 C CB 1.871 29.518 27.740 -0.155 0.000 2.279 163 C HN 0.683 nan 8.230 nan 0.000 0.498 164 T N 1.044 115.533 114.554 -0.109 0.000 2.928 164 T HA 0.410 4.757 4.350 -0.004 0.000 0.296 164 T C -0.706 173.971 174.700 -0.039 0.000 1.000 164 T CA -0.334 61.718 62.100 -0.080 0.000 0.989 164 T CB 1.314 70.144 68.868 -0.064 0.000 1.005 164 T HN 0.443 nan 8.240 nan 0.000 0.442 165 V N 3.889 123.789 119.914 -0.023 0.000 2.470 165 V HA 0.198 4.315 4.120 -0.004 0.000 0.276 165 V C 1.780 177.876 176.094 0.003 0.000 1.040 165 V CA 0.019 62.322 62.300 0.005 0.000 1.008 165 V CB 0.547 32.381 31.823 0.018 0.000 0.990 165 V HN 1.169 nan 8.190 nan 0.000 0.477 166 T N 1.273 115.832 114.554 0.010 0.000 3.044 166 T HA 0.067 4.415 4.350 -0.004 0.000 0.255 166 T C 0.532 175.237 174.700 0.009 0.000 1.073 166 T CA 0.406 62.511 62.100 0.010 0.000 1.125 166 T CB -0.222 68.656 68.868 0.016 0.000 0.908 166 T HN 0.766 nan 8.240 nan 0.000 0.480 167 N N 0.065 118.774 118.700 0.015 0.000 2.229 167 N HA 0.493 5.231 4.740 -0.004 0.000 0.298 167 N C -1.516 174.016 175.510 0.036 0.000 1.114 167 N CA -0.846 52.214 53.050 0.018 0.000 0.776 167 N CB 1.867 40.360 38.487 0.010 0.000 1.501 167 N HN -0.104 nan 8.380 nan 0.000 0.474 168 S N 0.708 116.429 115.700 0.034 0.000 2.455 168 S HA 0.184 4.652 4.470 -0.004 0.000 0.278 168 S C -0.989 173.671 174.600 0.101 0.000 1.216 168 S CA -0.083 58.141 58.200 0.039 0.000 1.055 168 S CB -0.645 62.562 63.200 0.011 0.000 0.939 168 S HN 0.706 nan 8.310 nan 0.000 0.494 169 H N 1.184 120.229 119.070 -0.042 0.000 3.087 169 H HA 0.307 4.861 4.556 -0.004 0.000 0.348 169 H C -1.074 174.206 175.328 -0.080 0.000 1.092 169 H CA -0.341 55.677 56.048 -0.051 0.000 1.285 169 H CB 0.903 30.647 29.762 -0.030 0.000 1.875 169 H HN 0.449 nan 8.280 nan 0.000 0.512 170 T N 6.604 120.793 114.554 -0.608 0.000 2.729 170 T HA 0.379 4.727 4.350 -0.004 0.000 0.296 170 T C 0.468 174.817 174.700 -0.585 0.000 0.928 170 T CA -0.532 61.276 62.100 -0.486 0.000 1.045 170 T CB -0.397 68.264 68.868 -0.345 0.000 0.902 170 T HN 0.478 nan 8.240 nan 0.000 0.500 171 I N 0.336 120.651 120.570 -0.425 0.000 2.412 171 I HA 0.649 4.816 4.170 -0.004 0.000 0.296 171 I C 0.282 176.193 176.117 -0.343 0.000 0.987 171 I CA -0.767 60.354 61.300 -0.299 0.000 1.180 171 I CB 1.482 39.363 38.000 -0.199 0.000 1.340 171 I HN 0.347 nan 8.210 nan 0.000 0.455 172 S N 3.273 118.914 115.700 -0.099 0.000 2.671 172 S HA 0.226 4.694 4.470 -0.004 0.000 0.272 172 S C -0.211 174.555 174.600 0.277 0.000 1.174 172 S CA -0.693 57.514 58.200 0.011 0.000 1.004 172 S CB 0.430 63.640 63.200 0.016 0.000 1.077 172 S HN 0.643 nan 8.310 nan 0.000 0.553 173 D N 1.677 122.254 120.400 0.295 0.000 2.423 173 D HA 0.054 4.692 4.640 -0.004 0.000 0.238 173 D C 0.340 176.779 176.300 0.232 0.000 1.142 173 D CA 0.230 54.410 54.000 0.300 0.000 0.884 173 D CB 0.153 41.053 40.800 0.167 0.000 1.199 173 D HN 0.601 nan 8.370 nan 0.000 0.438 174 R N -0.395 120.193 120.500 0.148 0.000 3.034 174 R HA -0.266 4.072 4.340 -0.004 0.000 0.237 174 R C -0.441 175.982 176.300 0.204 0.000 0.861 174 R CA 0.408 56.596 56.100 0.146 0.000 0.588 174 R CB -1.331 29.052 30.300 0.138 0.000 1.035 174 R HN 0.142 nan 8.270 nan 0.000 0.488 175 R N 1.156 121.777 120.500 0.202 0.000 2.679 175 R HA 0.233 4.571 4.340 -0.004 0.000 0.268 175 R C 0.918 177.313 176.300 0.159 0.000 1.044 175 R CA 0.647 56.866 56.100 0.197 0.000 1.105 175 R CB 0.591 31.001 30.300 0.183 0.000 0.989 175 R HN 0.529 nan 8.270 nan 0.000 0.447 176 G N 0.712 109.610 108.800 0.162 0.000 2.403 176 G HA2 0.396 4.354 3.960 -0.004 0.000 0.259 176 G HA3 0.396 4.354 3.960 -0.004 0.000 0.259 176 G C -1.139 173.841 174.900 0.132 0.000 1.244 176 G CA -0.336 44.848 45.100 0.140 0.000 0.849 176 G HN 0.436 nan 8.290 nan 0.000 0.532 177 V N 3.360 123.335 119.914 0.103 0.000 2.577 177 V HA 0.568 4.686 4.120 -0.004 0.000 0.303 177 V C -1.181 174.954 176.094 0.068 0.000 1.042 177 V CA -1.221 61.141 62.300 0.103 0.000 0.872 177 V CB 1.735 33.616 31.823 0.097 0.000 0.998 177 V HN 0.713 nan 8.190 nan 0.000 0.423 178 N N 6.346 125.120 118.700 0.122 0.000 2.314 178 N HA 0.558 5.296 4.740 -0.004 0.000 0.304 178 N C -1.501 174.102 175.510 0.156 0.000 1.073 178 N CA -0.497 52.612 53.050 0.098 0.000 0.822 178 N CB 2.280 40.822 38.487 0.091 0.000 1.280 178 N HN 0.487 nan 8.380 nan 0.000 0.489 179 L N 3.466 124.729 121.223 0.067 0.000 2.417 179 L HA 0.412 4.750 4.340 -0.004 0.000 0.259 179 L C -2.336 174.570 176.870 0.061 0.000 1.023 179 L CA -1.586 53.311 54.840 0.095 0.000 0.901 179 L CB 0.790 42.853 42.059 0.008 0.000 1.227 179 L HN 0.184 nan 8.230 nan 0.000 0.454 180 P HA 0.313 nan 4.420 nan 0.000 0.276 180 P C 0.747 178.060 177.300 0.022 0.000 1.253 180 P CA 0.198 63.310 63.100 0.020 0.000 0.766 180 P CB 0.934 32.612 31.700 -0.036 0.000 0.845 181 G N 2.307 111.097 108.800 -0.016 0.000 2.289 181 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.280 181 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.280 181 G C 0.539 175.441 174.900 0.003 0.000 1.089 181 G CA -0.073 45.012 45.100 -0.025 0.000 0.939 181 G HN 0.580 nan 8.290 nan 0.000 0.499 182 C N -0.833 118.470 119.300 0.005 0.000 3.545 182 C HA 0.436 4.893 4.460 -0.004 0.000 0.368 182 C C 0.834 175.834 174.990 0.018 0.000 1.400 182 C CA 0.512 59.539 59.018 0.014 0.000 1.848 182 C CB -0.201 27.544 27.740 0.009 0.000 2.576 182 C HN 1.064 nan 8.230 nan 0.000 0.683 183 D N 1.045 121.451 120.400 0.010 0.000 4.044 183 D HA -0.140 4.498 4.640 -0.004 0.000 0.242 183 D C -0.132 176.185 176.300 0.028 0.000 1.076 183 D CA 0.631 54.644 54.000 0.022 0.000 1.171 183 D CB -0.547 40.272 40.800 0.032 0.000 0.866 183 D HN 0.430 nan 8.370 nan 0.000 0.413 184 V N 0.881 120.791 119.914 -0.007 0.000 2.637 184 V HA 0.317 4.434 4.120 -0.004 0.000 0.296 184 V C 1.302 177.440 176.094 0.075 0.000 1.046 184 V CA 0.176 62.466 62.300 -0.016 0.000 1.066 184 V CB 1.706 33.444 31.823 -0.142 0.000 0.968 184 V HN 0.416 nan 8.190 nan 0.000 0.483 185 D N 2.307 122.824 120.400 0.196 0.000 2.339 185 D HA 0.159 4.797 4.640 -0.004 0.000 0.217 185 D C 0.637 177.011 176.300 0.123 0.000 1.050 185 D CA 0.079 54.168 54.000 0.149 0.000 0.856 185 D CB -0.088 40.797 40.800 0.143 0.000 0.922 185 D HN 0.690 nan 8.370 nan 0.000 0.518 186 L N 2.544 123.849 121.223 0.137 0.000 2.499 186 L HA 0.203 4.540 4.340 -0.004 0.000 0.273 186 L C -1.530 175.367 176.870 0.044 0.000 1.195 186 L CA -1.267 53.626 54.840 0.088 0.000 0.882 186 L CB 0.074 42.159 42.059 0.044 0.000 1.133 186 L HN 0.034 nan 8.230 nan 0.000 0.483 187 P HA 0.081 nan 4.420 nan 0.000 0.274 187 P C 0.185 177.505 177.300 0.034 0.000 1.260 187 P CA -0.381 62.741 63.100 0.035 0.000 0.793 187 P CB 0.836 32.556 31.700 0.034 0.000 1.048 188 A N 0.708 123.550 122.820 0.036 0.000 1.845 188 A HA -0.051 4.266 4.320 -0.004 0.000 0.215 188 A C 1.139 178.750 177.584 0.044 0.000 1.195 188 A CA 1.848 53.910 52.037 0.041 0.000 0.616 188 A CB -0.953 18.070 19.000 0.037 0.000 0.832 188 A HN 0.410 nan 8.150 nan 0.000 0.443 189 V N 1.589 121.526 119.914 0.038 0.000 2.305 189 V HA 0.466 4.583 4.120 -0.004 0.000 0.275 189 V C 0.203 176.319 176.094 0.036 0.000 1.020 189 V CA -0.215 62.108 62.300 0.038 0.000 0.811 189 V CB 0.549 32.391 31.823 0.032 0.000 1.031 189 V HN 0.688 nan 8.190 nan 0.000 0.439 190 S N 5.371 121.095 115.700 0.040 0.000 2.617 190 S HA 0.509 4.977 4.470 -0.004 0.000 0.259 190 S C 1.645 176.270 174.600 0.040 0.000 1.301 190 S CA 0.152 58.375 58.200 0.039 0.000 0.984 190 S CB 1.506 64.732 63.200 0.043 0.000 0.954 190 S HN 1.465 nan 8.310 nan 0.000 0.572 191 A N 1.143 123.986 122.820 0.038 0.000 1.940 191 A HA -0.122 4.195 4.320 -0.004 0.000 0.219 191 A C 2.138 179.750 177.584 0.046 0.000 1.176 191 A CA 1.704 53.764 52.037 0.037 0.000 0.631 191 A CB -0.879 18.140 19.000 0.031 0.000 0.814 191 A HN 0.904 nan 8.150 nan 0.000 0.446 192 K N -0.244 120.187 120.400 0.053 0.000 2.057 192 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 192 K C 1.447 178.098 176.600 0.084 0.000 1.049 192 K CA 1.395 57.724 56.287 0.070 0.000 0.931 192 K CB -0.246 32.299 32.500 0.075 0.000 0.714 192 K HN 0.388 nan 8.250 nan 0.000 0.440 193 D N 0.549 120.989 120.400 0.067 0.000 2.144 193 D HA -0.149 4.489 4.640 -0.004 0.000 0.199 193 D C 1.890 178.216 176.300 0.044 0.000 0.984 193 D CA 0.955 54.987 54.000 0.053 0.000 0.834 193 D CB -0.077 40.749 40.800 0.044 0.000 0.955 193 D HN 0.145 nan 8.370 nan 0.000 0.465 194 R N 0.532 121.061 120.500 0.049 0.000 2.096 194 R HA -0.089 4.248 4.340 -0.004 0.000 0.235 194 R C 2.023 178.365 176.300 0.070 0.000 1.127 194 R CA 0.828 56.956 56.100 0.047 0.000 0.968 194 R CB 0.070 30.395 30.300 0.042 0.000 0.861 194 R HN 0.036 nan 8.270 nan 0.000 0.440 195 V N 0.596 120.570 119.914 0.098 0.000 2.649 195 V HA -0.126 3.992 4.120 -0.004 0.000 0.248 195 V C 1.414 177.664 176.094 0.260 0.000 1.054 195 V CA 1.525 63.920 62.300 0.160 0.000 1.073 195 V CB -0.284 31.611 31.823 0.121 0.000 0.699 195 V HN 0.263 nan 8.190 nan 0.000 0.463 196 D N 0.512 121.029 120.400 0.196 0.000 2.117 196 D HA -0.063 4.575 4.640 -0.004 0.000 0.198 196 D C 2.113 178.339 176.300 -0.123 0.000 0.982 196 D CA 1.110 55.149 54.000 0.064 0.000 0.828 196 D CB -0.121 40.674 40.800 -0.009 0.000 0.967 196 D HN 0.321 nan 8.370 nan 0.000 0.464 197 L N 0.361 121.544 121.223 -0.065 0.000 2.156 197 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 197 L C 2.434 179.289 176.870 -0.025 0.000 1.095 197 L CA 0.730 55.522 54.840 -0.080 0.000 0.770 197 L CB -0.189 41.842 42.059 -0.046 0.000 0.914 197 L HN -0.025 nan 8.230 nan 0.000 0.439 198 Q N 0.064 119.892 119.800 0.048 0.000 2.084 198 Q HA -0.254 4.084 4.340 -0.004 0.000 0.202 198 Q C 2.037 178.099 176.000 0.105 0.000 0.978 198 Q CA 1.891 57.741 55.803 0.079 0.000 0.844 198 Q CB -0.406 28.404 28.738 0.120 0.000 0.898 198 Q HN 0.406 nan 8.270 nan 0.000 0.426 199 F N -0.019 119.927 119.950 -0.008 0.000 2.234 199 F HA 0.079 4.604 4.527 -0.004 0.000 0.299 199 F C 1.840 177.589 175.800 -0.085 0.000 1.087 199 F CA 1.596 59.580 58.000 -0.027 0.000 1.340 199 F CB -0.581 38.348 39.000 -0.119 0.000 1.031 199 F HN 0.202 nan 8.300 nan 0.000 0.500 200 G N -0.291 108.449 108.800 -0.101 0.000 2.421 200 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.216 200 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.216 200 G C 1.709 176.505 174.900 -0.173 0.000 1.171 200 G CA 1.207 46.197 45.100 -0.183 0.000 0.775 200 G HN 0.299 nan 8.290 nan 0.000 0.543 201 V N 0.599 120.439 119.914 -0.123 0.000 2.358 201 V HA -0.128 3.990 4.120 -0.004 0.000 0.246 201 V C 2.593 178.617 176.094 -0.117 0.000 1.047 201 V CA 1.989 64.230 62.300 -0.099 0.000 1.035 201 V CB -0.544 31.245 31.823 -0.057 0.000 0.658 201 V HN 0.419 nan 8.190 nan 0.000 0.452 202 E N -0.161 119.956 120.200 -0.139 0.000 2.058 202 E HA -0.240 4.108 4.350 -0.004 0.000 0.194 202 E C 2.401 178.865 176.600 -0.226 0.000 0.997 202 E CA 1.334 57.641 56.400 -0.155 0.000 0.801 202 E CB -0.093 29.524 29.700 -0.138 0.000 0.746 202 E HN 0.536 nan 8.360 nan 0.000 0.450 203 Q N -1.093 118.488 119.800 -0.365 0.000 2.212 203 Q HA 0.026 4.364 4.340 -0.004 0.000 0.199 203 Q C 1.083 176.963 176.000 -0.199 0.000 0.950 203 Q CA 1.065 56.664 55.803 -0.340 0.000 0.863 203 Q CB 0.862 29.289 28.738 -0.519 0.000 0.944 203 Q HN 0.390 nan 8.270 nan 0.000 0.465 204 G N 1.298 109.993 108.800 -0.176 0.000 2.427 204 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.193 204 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.193 204 G C 0.133 174.967 174.900 -0.111 0.000 1.086 204 G CA 0.078 45.105 45.100 -0.122 0.000 0.818 204 G HN 0.277 nan 8.290 nan 0.000 0.490 205 V N -2.313 117.526 119.914 -0.124 0.000 2.963 205 V HA 0.481 4.598 4.120 -0.004 0.000 0.306 205 V C 1.095 177.124 176.094 -0.109 0.000 1.077 205 V CA 0.696 62.925 62.300 -0.118 0.000 1.124 205 V CB 1.172 32.909 31.823 -0.143 0.000 0.987 205 V HN 0.192 nan 8.190 nan 0.000 0.487 206 D N 2.532 122.867 120.400 -0.109 0.000 2.271 206 D HA 0.158 4.796 4.640 -0.004 0.000 0.206 206 D C 0.666 176.906 176.300 -0.101 0.000 0.967 206 D CA 1.440 55.388 54.000 -0.088 0.000 0.867 206 D CB 0.417 41.176 40.800 -0.069 0.000 0.960 206 D HN 0.824 nan 8.370 nan 0.000 0.509 207 M N -0.597 118.904 119.600 -0.165 0.000 2.578 207 M HA 0.440 4.918 4.480 -0.004 0.000 0.276 207 M C -1.815 174.304 176.300 -0.301 0.000 1.245 207 M CA -0.893 54.291 55.300 -0.194 0.000 0.871 207 M CB 2.869 35.361 32.600 -0.181 0.000 1.722 207 M HN -0.405 nan 8.290 nan 0.000 0.473 208 I N 2.423 122.869 120.570 -0.207 0.000 2.404 208 I HA 0.406 4.573 4.170 -0.004 0.000 0.293 208 I C -1.269 174.831 176.117 -0.028 0.000 0.992 208 I CA -0.412 60.779 61.300 -0.183 0.000 1.149 208 I CB 1.440 39.387 38.000 -0.089 0.000 1.315 208 I HN 0.645 nan 8.210 nan 0.000 0.446 209 F N 4.489 124.422 119.950 -0.028 0.000 2.425 209 F HA 0.406 4.930 4.527 -0.004 0.000 0.354 209 F C 1.022 176.811 175.800 -0.018 0.000 1.162 209 F CA -1.385 56.605 58.000 -0.017 0.000 1.250 209 F CB 0.083 39.080 39.000 -0.004 0.000 1.579 209 F HN 0.470 nan 8.300 nan 0.000 0.589 210 A N 1.954 124.872 122.820 0.163 0.000 2.484 210 A HA 0.368 4.686 4.320 -0.004 0.000 0.268 210 A C 0.715 178.347 177.584 0.080 0.000 1.114 210 A CA 0.014 52.106 52.037 0.093 0.000 0.780 210 A CB -0.208 18.832 19.000 0.067 0.000 1.061 210 A HN 0.494 nan 8.150 nan 0.000 0.505 211 S N 1.475 117.234 115.700 0.098 0.000 2.584 211 S HA 0.469 4.936 4.470 -0.004 0.000 0.273 211 S C -0.062 174.647 174.600 0.181 0.000 1.311 211 S CA -0.175 58.078 58.200 0.087 0.000 1.034 211 S CB -0.177 63.137 63.200 0.190 0.000 0.939 211 S HN 0.710 nan 8.310 nan 0.000 0.513 212 F N 0.364 120.327 119.950 0.021 0.000 2.866 212 F HA -0.159 4.366 4.527 -0.003 0.000 0.254 212 F C 0.073 175.882 175.800 0.015 0.000 1.009 212 F CA -0.142 57.867 58.000 0.015 0.000 0.907 212 F CB -1.358 37.651 39.000 0.015 0.000 0.859 212 F HN 0.361 nan 8.300 nan 0.000 0.842 213 I N 2.025 122.655 120.570 0.100 0.000 2.452 213 I HA 0.084 4.252 4.170 -0.004 0.000 0.287 213 I C 1.548 177.704 176.117 0.065 0.000 1.079 213 I CA 0.280 61.624 61.300 0.073 0.000 1.387 213 I CB 1.150 39.171 38.000 0.034 0.000 1.404 213 I HN 0.493 nan 8.210 nan 0.000 0.522 214 R N 4.493 125.034 120.500 0.069 0.000 2.167 214 R HA 0.184 4.521 4.340 -0.004 0.000 0.201 214 R C 0.373 176.692 176.300 0.031 0.000 1.024 214 R CA 0.101 56.234 56.100 0.056 0.000 1.053 214 R CB 0.279 30.619 30.300 0.067 0.000 0.987 214 R HN 0.604 nan 8.270 nan 0.000 0.493 215 S N -1.578 114.140 115.700 0.029 0.000 2.625 215 S HA 0.638 5.106 4.470 -0.004 0.000 0.271 215 S C 0.426 175.036 174.600 0.017 0.000 1.161 215 S CA -0.541 57.670 58.200 0.018 0.000 0.820 215 S CB 1.615 64.826 63.200 0.019 0.000 1.137 215 S HN 0.117 nan 8.310 nan 0.000 0.470 216 A N 0.437 123.264 122.820 0.011 0.000 1.969 216 A HA -0.004 4.314 4.320 -0.004 0.000 0.218 216 A C 1.887 179.479 177.584 0.012 0.000 1.169 216 A CA 1.701 53.744 52.037 0.009 0.000 0.635 216 A CB -1.046 17.957 19.000 0.004 0.000 0.810 216 A HN 0.959 nan 8.150 nan 0.000 0.445 217 E N -0.417 119.791 120.200 0.013 0.000 2.118 217 E HA -0.288 4.060 4.350 -0.004 0.000 0.195 217 E C 2.163 178.774 176.600 0.019 0.000 0.992 217 E CA 1.443 57.852 56.400 0.015 0.000 0.804 217 E CB -0.138 29.571 29.700 0.015 0.000 0.741 217 E HN 0.799 nan 8.360 nan 0.000 0.458 218 Q N 0.112 119.926 119.800 0.023 0.000 2.119 218 Q HA -0.130 4.208 4.340 -0.004 0.000 0.201 218 Q C 2.165 178.181 176.000 0.027 0.000 0.972 218 Q CA 1.478 57.298 55.803 0.029 0.000 0.847 218 Q CB 0.207 28.968 28.738 0.038 0.000 0.903 218 Q HN 0.229 nan 8.270 nan 0.000 0.433 219 V N 0.494 120.422 119.914 0.024 0.000 2.407 219 V HA -0.201 3.916 4.120 -0.004 0.000 0.248 219 V C 2.323 178.427 176.094 0.017 0.000 1.055 219 V CA 1.805 64.118 62.300 0.021 0.000 1.049 219 V CB -1.198 30.636 31.823 0.018 0.000 0.662 219 V HN 0.594 nan 8.190 nan 0.000 0.455 220 G N -0.276 108.533 108.800 0.015 0.000 2.422 220 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.218 220 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.218 220 G C 1.224 176.132 174.900 0.013 0.000 1.146 220 G CA 0.949 46.056 45.100 0.012 0.000 0.769 220 G HN 0.498 nan 8.290 nan 0.000 0.547 221 D N 0.204 120.613 120.400 0.016 0.000 2.144 221 D HA -0.071 4.567 4.640 -0.004 0.000 0.200 221 D C 2.749 179.059 176.300 0.016 0.000 0.978 221 D CA 0.566 54.577 54.000 0.017 0.000 0.833 221 D CB -0.227 40.586 40.800 0.021 0.000 0.961 221 D HN 0.228 nan 8.370 nan 0.000 0.470 222 V N 0.668 120.592 119.914 0.017 0.000 2.427 222 V HA -0.168 3.950 4.120 -0.004 0.000 0.248 222 V C 2.505 178.602 176.094 0.006 0.000 1.051 222 V CA 1.314 63.621 62.300 0.013 0.000 1.048 222 V CB -0.391 31.442 31.823 0.016 0.000 0.666 222 V HN 0.089 nan 8.190 nan 0.000 0.456 223 R N 0.226 120.730 120.500 0.007 0.000 2.092 223 R HA -0.152 4.186 4.340 -0.004 0.000 0.231 223 R C 2.337 178.640 176.300 0.004 0.000 1.119 223 R CA 1.453 57.556 56.100 0.004 0.000 0.970 223 R CB -0.100 30.203 30.300 0.006 0.000 0.864 223 R HN 0.454 nan 8.270 nan 0.000 0.440 224 K N -0.417 119.987 120.400 0.007 0.000 2.057 224 K HA -0.044 4.273 4.320 -0.004 0.000 0.206 224 K C 1.952 178.557 176.600 0.008 0.000 1.050 224 K CA 1.318 57.610 56.287 0.008 0.000 0.935 224 K CB -0.027 32.480 32.500 0.011 0.000 0.715 224 K HN 0.191 nan 8.250 nan 0.000 0.439 225 A N 0.843 123.669 122.820 0.009 0.000 2.014 225 A HA -0.041 4.277 4.320 -0.004 0.000 0.218 225 A C 1.980 179.566 177.584 0.003 0.000 1.163 225 A CA 0.927 52.970 52.037 0.009 0.000 0.652 225 A CB -0.374 18.633 19.000 0.012 0.000 0.808 225 A HN 0.143 nan 8.150 nan 0.000 0.449 226 L N -1.321 119.899 121.223 -0.004 0.000 2.109 226 L HA 0.161 4.499 4.340 -0.004 0.000 0.207 226 L C 1.599 178.464 176.870 -0.007 0.000 1.086 226 L CA 0.743 55.575 54.840 -0.013 0.000 0.760 226 L CB -0.690 41.357 42.059 -0.020 0.000 0.910 226 L HN 0.652 nan 8.230 nan 0.000 0.437 227 G N -0.717 108.082 108.800 -0.002 0.000 2.660 227 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.215 227 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.215 227 G C -2.211 172.688 174.900 -0.001 0.000 1.345 227 G CA -0.244 44.856 45.100 0.001 0.000 0.877 227 G HN 0.049 nan 8.290 nan 0.000 0.549 228 P HA 0.137 nan 4.420 nan 0.000 0.227 228 P C 1.558 178.856 177.300 -0.003 0.000 1.161 228 P CA 1.061 64.161 63.100 0.001 0.000 0.788 228 P CB 0.145 31.846 31.700 0.003 0.000 0.822 229 K N -0.643 119.754 120.400 -0.006 0.000 2.418 229 K HA 0.157 4.475 4.320 -0.004 0.000 0.195 229 K C 1.279 177.869 176.600 -0.018 0.000 1.035 229 K CA 0.635 56.915 56.287 -0.011 0.000 1.003 229 K CB -0.126 32.366 32.500 -0.014 0.000 0.793 229 K HN 0.115 nan 8.250 nan 0.000 0.494 230 G N 1.614 110.404 108.800 -0.018 0.000 4.912 230 G HA2 0.130 4.088 3.960 -0.004 0.000 0.307 230 G HA3 0.130 4.088 3.960 -0.004 0.000 0.307 230 G C 0.633 175.522 174.900 -0.017 0.000 1.381 230 G CA -0.486 44.599 45.100 -0.025 0.000 1.057 230 G HN 0.141 nan 8.290 nan 0.000 0.593 231 R N -0.823 119.671 120.500 -0.011 0.000 2.175 231 R HA 0.232 4.570 4.340 -0.004 0.000 0.202 231 R C 1.023 177.321 176.300 -0.003 0.000 1.018 231 R CA 0.324 56.421 56.100 -0.005 0.000 1.029 231 R CB -0.068 30.232 30.300 0.000 0.000 0.959 231 R HN 0.037 nan 8.270 nan 0.000 0.480 232 D N 1.103 121.500 120.400 -0.004 0.000 2.312 232 D HA 0.041 4.678 4.640 -0.004 0.000 0.211 232 D C 0.271 176.566 176.300 -0.008 0.000 0.964 232 D CA 0.593 54.592 54.000 -0.002 0.000 0.877 232 D CB 0.033 40.834 40.800 0.000 0.000 0.924 232 D HN 0.223 nan 8.370 nan 0.000 0.515 233 I N 1.511 122.069 120.570 -0.020 0.000 2.533 233 I HA -0.015 4.152 4.170 -0.004 0.000 0.284 233 I C 0.690 176.794 176.117 -0.020 0.000 1.109 233 I CA -0.071 61.210 61.300 -0.032 0.000 1.412 233 I CB 0.510 38.480 38.000 -0.051 0.000 1.396 233 I HN -0.285 nan 8.210 nan 0.000 0.543 234 M N 7.102 126.692 119.600 -0.016 0.000 2.217 234 M HA 0.342 4.820 4.480 -0.004 0.000 0.354 234 M C -0.412 175.894 176.300 0.009 0.000 1.225 234 M CA 0.088 55.392 55.300 0.006 0.000 1.137 234 M CB 0.696 33.310 32.600 0.023 0.000 1.576 234 M HN 0.397 nan 8.290 nan 0.000 0.461 235 I N 4.577 125.162 120.570 0.025 0.000 2.307 235 I HA 0.239 4.407 4.170 -0.004 0.000 0.287 235 I C -0.501 175.661 176.117 0.075 0.000 1.054 235 I CA -0.542 60.782 61.300 0.039 0.000 1.218 235 I CB 0.402 38.417 38.000 0.025 0.000 1.398 235 I HN 0.478 nan 8.210 nan 0.000 0.475 236 I N 5.535 126.190 120.570 0.142 0.000 2.322 236 I HA 0.120 4.288 4.170 -0.004 0.000 0.292 236 I C 0.165 176.356 176.117 0.123 0.000 1.060 236 I CA -0.334 61.067 61.300 0.170 0.000 1.309 236 I CB 0.566 38.770 38.000 0.340 0.000 1.415 236 I HN 0.531 nan 8.210 nan 0.000 0.492 237 C N 7.030 126.362 119.300 0.052 0.000 2.325 237 C HA 0.279 4.737 4.460 -0.004 0.000 0.347 237 C C 0.940 175.919 174.990 -0.018 0.000 1.263 237 C CA -0.892 58.141 59.018 0.025 0.000 1.806 237 C CB -0.487 27.263 27.740 0.017 0.000 2.405 237 C HN 0.614 nan 8.230 nan 0.000 0.537 238 K N 3.576 123.956 120.400 -0.034 0.000 2.234 238 K HA 0.477 4.795 4.320 -0.004 0.000 0.282 238 K C -0.378 176.158 176.600 -0.107 0.000 1.039 238 K CA -0.169 56.058 56.287 -0.099 0.000 0.928 238 K CB 0.667 33.086 32.500 -0.134 0.000 1.039 238 K HN 0.500 nan 8.250 nan 0.000 0.470 239 I N 4.097 124.597 120.570 -0.117 0.000 2.337 239 I HA 0.076 4.244 4.170 -0.004 0.000 0.285 239 I C 0.651 176.684 176.117 -0.140 0.000 1.041 239 I CA 0.042 61.282 61.300 -0.101 0.000 1.199 239 I CB 0.563 38.521 38.000 -0.071 0.000 1.370 239 I HN 0.836 nan 8.210 nan 0.000 0.470 240 E N 4.455 124.547 120.200 -0.181 0.000 2.846 240 E HA 0.148 4.495 4.350 -0.004 0.000 0.211 240 E C -0.392 176.170 176.600 -0.063 0.000 0.975 240 E CA -0.480 55.786 56.400 -0.223 0.000 1.211 240 E CB 0.506 29.898 29.700 -0.514 0.000 1.052 240 E HN 0.601 nan 8.360 nan 0.000 0.487 241 N N 0.266 118.982 118.700 0.027 0.000 2.629 241 N HA 0.059 4.797 4.740 -0.004 0.000 0.279 241 N C 0.407 175.974 175.510 0.096 0.000 1.344 241 N CA -0.662 52.465 53.050 0.127 0.000 0.789 241 N CB 0.911 39.524 38.487 0.210 0.000 1.508 241 N HN -0.017 nan 8.380 nan 0.000 0.516 242 H N -0.229 118.862 119.070 0.034 0.000 2.363 242 H HA -0.041 4.513 4.556 -0.003 0.000 0.301 242 H C 1.103 176.440 175.328 0.016 0.000 1.074 242 H CA 2.010 58.068 56.048 0.016 0.000 1.354 242 H CB 0.534 30.303 29.762 0.013 0.000 1.397 242 H HN 0.761 nan 8.280 nan 0.000 0.516 243 Q N -0.356 119.450 119.800 0.010 0.000 2.451 243 Q HA 0.091 4.428 4.340 -0.004 0.000 0.206 243 Q C 2.045 178.021 176.000 -0.041 0.000 0.947 243 Q CA 0.622 56.399 55.803 -0.043 0.000 0.937 243 Q CB 0.090 28.861 28.738 0.055 0.000 1.025 243 Q HN 0.332 nan 8.270 nan 0.000 0.511 244 G N 1.009 109.795 108.800 -0.023 0.000 2.430 244 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.216 244 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.216 244 G C 1.417 176.285 174.900 -0.053 0.000 1.146 244 G CA 0.578 45.665 45.100 -0.021 0.000 0.793 244 G HN 0.223 nan 8.290 nan 0.000 0.537 245 V N 0.202 120.063 119.914 -0.088 0.000 2.548 245 V HA -0.109 4.009 4.120 -0.004 0.000 0.249 245 V C 2.542 178.570 176.094 -0.109 0.000 1.055 245 V CA 1.788 64.029 62.300 -0.098 0.000 1.065 245 V CB -0.306 31.448 31.823 -0.115 0.000 0.681 245 V HN 0.402 nan 8.190 nan 0.000 0.462 246 Q N -0.035 119.676 119.800 -0.149 0.000 2.432 246 Q HA -0.023 4.315 4.340 -0.004 0.000 0.205 246 Q C 1.030 176.988 176.000 -0.070 0.000 0.945 246 Q CA 0.632 56.359 55.803 -0.126 0.000 0.924 246 Q CB 0.179 28.812 28.738 -0.176 0.000 1.016 246 Q HN 0.579 nan 8.270 nan 0.000 0.503 247 N N -0.263 118.404 118.700 -0.055 0.000 2.234 247 N HA 0.037 4.774 4.740 -0.004 0.000 0.227 247 N C 0.740 176.234 175.510 -0.027 0.000 1.151 247 N CA -0.004 53.027 53.050 -0.032 0.000 0.865 247 N CB 0.465 38.941 38.487 -0.018 0.000 1.066 247 N HN 0.175 nan 8.380 nan 0.000 0.515 248 I N 1.138 121.687 120.570 -0.035 0.000 2.248 248 I HA -0.263 3.905 4.170 -0.004 0.000 0.248 248 I C 1.323 177.425 176.117 -0.024 0.000 1.107 248 I CA 1.689 62.971 61.300 -0.030 0.000 1.373 248 I CB 0.096 38.074 38.000 -0.036 0.000 1.055 248 I HN 0.036 nan 8.210 nan 0.000 0.418 249 D N -0.147 120.239 120.400 -0.024 0.000 2.097 249 D HA -0.155 4.482 4.640 -0.004 0.000 0.195 249 D C 2.440 178.730 176.300 -0.017 0.000 0.989 249 D CA 1.860 55.847 54.000 -0.021 0.000 0.827 249 D CB -0.350 40.436 40.800 -0.023 0.000 0.966 249 D HN 0.530 nan 8.370 nan 0.000 0.456 250 S N 0.104 115.795 115.700 -0.015 0.000 2.428 250 S HA -0.035 4.433 4.470 -0.004 0.000 0.230 250 S C 2.263 176.859 174.600 -0.007 0.000 1.014 250 S CA 0.238 58.431 58.200 -0.011 0.000 0.957 250 S CB -0.440 62.755 63.200 -0.008 0.000 0.784 250 S HN 0.211 nan 8.310 nan 0.000 0.499 251 I N 1.566 122.131 120.570 -0.008 0.000 2.163 251 I HA -0.117 4.051 4.170 -0.004 0.000 0.240 251 I C 2.409 178.525 176.117 -0.003 0.000 1.081 251 I CA 1.291 62.589 61.300 -0.004 0.000 1.353 251 I CB -0.435 37.562 38.000 -0.006 0.000 1.054 251 I HN 0.246 nan 8.210 nan 0.000 0.407 252 I N 0.663 121.228 120.570 -0.008 0.000 2.194 252 I HA -0.330 3.838 4.170 -0.004 0.000 0.246 252 I C 2.593 178.708 176.117 -0.003 0.000 1.093 252 I CA 1.530 62.826 61.300 -0.006 0.000 1.355 252 I CB -0.370 37.623 38.000 -0.011 0.000 1.046 252 I HN 0.260 nan 8.210 nan 0.000 0.413 253 E N 0.986 121.182 120.200 -0.006 0.000 2.118 253 E HA -0.236 4.111 4.350 -0.004 0.000 0.195 253 E C 2.001 178.601 176.600 -0.001 0.000 0.992 253 E CA 1.488 57.884 56.400 -0.005 0.000 0.804 253 E CB 0.056 29.751 29.700 -0.009 0.000 0.741 253 E HN 0.383 nan 8.360 nan 0.000 0.458 254 E N 0.057 120.258 120.200 0.002 0.000 2.216 254 E HA 0.034 4.382 4.350 -0.004 0.000 0.192 254 E C 0.905 177.511 176.600 0.010 0.000 0.973 254 E CA 0.634 57.037 56.400 0.005 0.000 0.851 254 E CB -0.122 29.582 29.700 0.006 0.000 0.804 254 E HN 0.263 nan 8.360 nan 0.000 0.477 255 S N 0.920 116.627 115.700 0.011 0.000 2.624 255 S HA 0.143 4.611 4.470 -0.004 0.000 0.263 255 S C 0.487 175.099 174.600 0.019 0.000 1.287 255 S CA -0.479 57.731 58.200 0.017 0.000 0.990 255 S CB 1.111 64.320 63.200 0.016 0.000 0.950 255 S HN -0.094 nan 8.310 nan 0.000 0.561 256 D N 0.301 120.718 120.400 0.028 0.000 2.402 256 D HA 0.358 4.995 4.640 -0.004 0.000 0.216 256 D C 0.615 176.938 176.300 0.039 0.000 1.128 256 D CA 0.387 54.406 54.000 0.032 0.000 0.833 256 D CB 0.531 41.352 40.800 0.034 0.000 0.971 256 D HN 0.831 nan 8.370 nan 0.000 0.503 257 G N 0.528 109.349 108.800 0.035 0.000 2.340 257 G HA2 0.285 4.243 3.960 -0.004 0.000 0.300 257 G HA3 0.285 4.243 3.960 -0.004 0.000 0.300 257 G C -1.896 173.013 174.900 0.014 0.000 1.488 257 G CA -0.758 44.360 45.100 0.030 0.000 0.878 257 G HN -0.058 nan 8.290 nan 0.000 0.618 258 I N 1.007 121.570 120.570 -0.011 0.000 2.545 258 I HA 0.547 4.714 4.170 -0.004 0.000 0.292 258 I C -0.070 176.000 176.117 -0.080 0.000 1.040 258 I CA -0.823 60.455 61.300 -0.037 0.000 1.068 258 I CB 1.873 39.853 38.000 -0.033 0.000 1.251 258 I HN 0.643 nan 8.210 nan 0.000 0.424 259 M N 6.183 125.711 119.600 -0.119 0.000 2.167 259 M HA 0.390 4.868 4.480 -0.004 0.000 0.333 259 M C -1.122 175.094 176.300 -0.140 0.000 1.030 259 M CA -0.739 54.454 55.300 -0.178 0.000 0.963 259 M CB 1.474 33.891 32.600 -0.306 0.000 1.589 259 M HN 0.273 nan 8.290 nan 0.000 0.431 260 V N 5.356 125.200 119.914 -0.117 0.000 2.341 260 V HA 0.170 4.288 4.120 -0.004 0.000 0.248 260 V C 0.678 176.705 176.094 -0.111 0.000 1.107 260 V CA -0.297 61.945 62.300 -0.096 0.000 1.069 260 V CB -0.357 31.426 31.823 -0.067 0.000 1.177 260 V HN 0.856 nan 8.190 nan 0.000 0.492 261 A N 5.774 128.514 122.820 -0.133 0.000 2.807 261 A HA 0.340 4.658 4.320 -0.004 0.000 0.307 261 A C 1.361 178.874 177.584 -0.118 0.000 1.532 261 A CA -0.387 51.564 52.037 -0.144 0.000 1.215 261 A CB -0.290 18.588 19.000 -0.202 0.000 1.127 261 A HN 0.830 nan 8.150 nan 0.000 0.543 262 R N 1.652 122.102 120.500 -0.083 0.000 2.276 262 R HA -0.037 4.301 4.340 -0.004 0.000 0.203 262 R C 2.110 178.379 176.300 -0.052 0.000 1.017 262 R CA 0.894 56.957 56.100 -0.062 0.000 1.010 262 R CB 0.115 30.387 30.300 -0.046 0.000 0.900 262 R HN 0.692 nan 8.270 nan 0.000 0.469 263 G N 1.487 110.257 108.800 -0.050 0.000 2.484 263 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.215 263 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.215 263 G C 1.001 175.887 174.900 -0.024 0.000 1.219 263 G CA 0.834 45.918 45.100 -0.026 0.000 0.791 263 G HN 0.180 nan 8.290 nan 0.000 0.550 264 D N -0.076 120.296 120.400 -0.046 0.000 2.249 264 D HA 0.041 4.678 4.640 -0.004 0.000 0.205 264 D C 2.480 178.765 176.300 -0.024 0.000 0.962 264 D CA 0.005 53.997 54.000 -0.013 0.000 0.860 264 D CB 0.167 40.940 40.800 -0.045 0.000 0.955 264 D HN 0.197 nan 8.370 nan 0.000 0.505 265 L N 0.824 122.006 121.223 -0.068 0.000 2.093 265 L HA -0.063 4.275 4.340 -0.004 0.000 0.208 265 L C 2.134 178.981 176.870 -0.039 0.000 1.085 265 L CA 1.246 56.057 54.840 -0.048 0.000 0.755 265 L CB -0.301 41.719 42.059 -0.065 0.000 0.904 265 L HN 0.026 nan 8.230 nan 0.000 0.435 266 G N -1.688 107.083 108.800 -0.048 0.000 2.776 266 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.209 266 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.209 266 G C 1.203 176.051 174.900 -0.088 0.000 1.145 266 G CA 0.725 45.791 45.100 -0.056 0.000 0.791 266 G HN 0.345 nan 8.290 nan 0.000 0.530 267 V N -0.716 119.140 119.914 -0.096 0.000 3.151 267 V HA 0.136 4.254 4.120 -0.004 0.000 0.241 267 V C 2.211 178.195 176.094 -0.185 0.000 1.173 267 V CA 0.847 63.032 62.300 -0.192 0.000 1.154 267 V CB 0.333 32.058 31.823 -0.162 0.000 0.898 267 V HN 0.223 nan 8.190 nan 0.000 0.473 268 E N -0.064 120.095 120.200 -0.069 0.000 2.208 268 E HA 0.036 4.383 4.350 -0.004 0.000 0.193 268 E C 0.373 176.968 176.600 -0.007 0.000 0.988 268 E CA 0.556 56.946 56.400 -0.016 0.000 0.828 268 E CB 0.242 29.983 29.700 0.067 0.000 0.763 268 E HN 0.525 nan 8.360 nan 0.000 0.478 269 I N -0.237 120.325 120.570 -0.013 0.000 2.740 269 I HA 0.319 4.487 4.170 -0.004 0.000 0.303 269 I C -2.485 173.607 176.117 -0.042 0.000 1.044 269 I CA -3.071 58.233 61.300 0.007 0.000 1.064 269 I CB 1.705 39.735 38.000 0.049 0.000 1.249 269 I HN -0.211 nan 8.210 nan 0.000 0.433 270 P HA 0.005 nan 4.420 nan 0.000 0.264 270 P C -0.096 177.178 177.300 -0.042 0.000 1.179 270 P CA 0.305 63.376 63.100 -0.048 0.000 0.763 270 P CB 0.490 32.174 31.700 -0.027 0.000 0.806 271 A N 4.389 127.178 122.820 -0.052 0.000 1.972 271 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 271 A C 1.878 179.444 177.584 -0.029 0.000 1.169 271 A CA 1.584 53.595 52.037 -0.044 0.000 0.635 271 A CB -0.842 18.130 19.000 -0.047 0.000 0.810 271 A HN 0.675 nan 8.150 nan 0.000 0.446 272 E N 0.294 120.480 120.200 -0.024 0.000 2.204 272 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 272 E C 1.087 177.680 176.600 -0.012 0.000 0.989 272 E CA 1.080 57.471 56.400 -0.016 0.000 0.824 272 E CB -0.374 29.319 29.700 -0.013 0.000 0.756 272 E HN 0.446 nan 8.360 nan 0.000 0.477 273 K N 1.055 121.448 120.400 -0.012 0.000 2.365 273 K HA 0.032 4.350 4.320 -0.004 0.000 0.199 273 K C 2.239 178.833 176.600 -0.010 0.000 1.045 273 K CA 0.592 56.875 56.287 -0.007 0.000 0.962 273 K CB -0.170 32.331 32.500 0.002 0.000 0.759 273 K HN 0.089 nan 8.250 nan 0.000 0.469 274 V N 1.174 121.079 119.914 -0.015 0.000 2.407 274 V HA -0.203 3.914 4.120 -0.004 0.000 0.248 274 V C 2.453 178.538 176.094 -0.015 0.000 1.055 274 V CA 1.313 63.602 62.300 -0.019 0.000 1.049 274 V CB -0.531 31.278 31.823 -0.024 0.000 0.662 274 V HN -0.034 nan 8.190 nan 0.000 0.455 275 V N -0.074 119.834 119.914 -0.010 0.000 2.295 275 V HA -0.218 3.900 4.120 -0.004 0.000 0.246 275 V C 2.413 178.506 176.094 -0.002 0.000 1.049 275 V CA 1.999 64.297 62.300 -0.003 0.000 1.024 275 V CB -0.671 31.152 31.823 0.000 0.000 0.648 275 V HN 0.420 nan 8.190 nan 0.000 0.447 276 V N 0.583 120.494 119.914 -0.005 0.000 2.307 276 V HA -0.213 3.905 4.120 -0.004 0.000 0.245 276 V C 2.771 178.859 176.094 -0.011 0.000 1.045 276 V CA 1.927 64.223 62.300 -0.006 0.000 1.024 276 V CB -1.333 30.485 31.823 -0.008 0.000 0.651 276 V HN 0.536 nan 8.190 nan 0.000 0.449 277 A N -0.699 122.112 122.820 -0.015 0.000 1.940 277 A HA -0.313 4.005 4.320 -0.004 0.000 0.219 277 A C 2.284 179.856 177.584 -0.021 0.000 1.176 277 A CA 2.153 54.177 52.037 -0.022 0.000 0.631 277 A CB -0.551 18.433 19.000 -0.026 0.000 0.814 277 A HN 0.614 nan 8.150 nan 0.000 0.446 278 Q N -0.195 119.595 119.800 -0.016 0.000 2.084 278 Q HA -0.202 4.136 4.340 -0.004 0.000 0.202 278 Q C 1.939 177.939 176.000 0.000 0.000 0.978 278 Q CA 1.829 57.625 55.803 -0.011 0.000 0.844 278 Q CB -0.121 28.613 28.738 -0.007 0.000 0.898 278 Q HN 0.703 nan 8.270 nan 0.000 0.426 279 K N 0.065 120.468 120.400 0.005 0.000 2.057 279 K HA -0.125 4.193 4.320 -0.004 0.000 0.207 279 K C 2.083 178.684 176.600 0.002 0.000 1.049 279 K CA 1.367 57.662 56.287 0.013 0.000 0.931 279 K CB -0.094 32.412 32.500 0.010 0.000 0.714 279 K HN 0.252 nan 8.250 nan 0.000 0.440 280 I N 1.170 121.735 120.570 -0.009 0.000 2.113 280 I HA -0.299 3.869 4.170 -0.004 0.000 0.238 280 I C 2.192 178.298 176.117 -0.018 0.000 1.070 280 I CA 1.332 62.621 61.300 -0.018 0.000 1.332 280 I CB -0.303 37.683 38.000 -0.023 0.000 1.044 280 I HN 0.088 nan 8.210 nan 0.000 0.402 281 L N 0.205 121.417 121.223 -0.019 0.000 2.046 281 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 281 L C 2.549 179.412 176.870 -0.010 0.000 1.077 281 L CA 1.448 56.276 54.840 -0.021 0.000 0.747 281 L CB -0.654 41.387 42.059 -0.029 0.000 0.896 281 L HN 0.237 nan 8.230 nan 0.000 0.432 282 I N -0.355 120.216 120.570 0.001 0.000 2.179 282 I HA -0.271 3.896 4.170 -0.004 0.000 0.242 282 I C 2.648 178.785 176.117 0.034 0.000 1.088 282 I CA 1.292 62.606 61.300 0.022 0.000 1.357 282 I CB -0.221 37.803 38.000 0.041 0.000 1.051 282 I HN 0.170 nan 8.210 nan 0.000 0.409 283 S N 0.253 115.965 115.700 0.020 0.000 2.402 283 S HA -0.141 4.327 4.470 -0.004 0.000 0.229 283 S C 1.926 176.511 174.600 -0.025 0.000 1.021 283 S CA 1.074 59.271 58.200 -0.006 0.000 0.974 283 S CB -0.127 63.054 63.200 -0.032 0.000 0.800 283 S HN 0.350 nan 8.310 nan 0.000 0.484 284 K N 0.210 120.597 120.400 -0.021 0.000 2.148 284 K HA -0.020 4.298 4.320 -0.004 0.000 0.204 284 K C 2.179 178.767 176.600 -0.020 0.000 1.050 284 K CA 1.028 57.300 56.287 -0.026 0.000 0.942 284 K CB -0.247 32.238 32.500 -0.025 0.000 0.724 284 K HN 0.356 nan 8.250 nan 0.000 0.446 285 C N 0.783 120.078 119.300 -0.009 0.000 2.466 285 C HA -0.027 4.431 4.460 -0.004 0.000 0.278 285 C C 2.121 177.110 174.990 -0.001 0.000 1.288 285 C CA 0.642 59.658 59.018 -0.003 0.000 1.722 285 C CB -1.099 26.644 27.740 0.005 0.000 2.017 285 C HN 0.548 nan 8.230 nan 0.000 0.488 286 N N 0.671 119.380 118.700 0.015 0.000 2.223 286 N HA -0.120 4.618 4.740 -0.004 0.000 0.185 286 N C 1.499 176.982 175.510 -0.046 0.000 1.016 286 N CA 1.098 54.164 53.050 0.026 0.000 0.863 286 N CB -0.088 38.468 38.487 0.114 0.000 0.983 286 N HN 0.305 nan 8.380 nan 0.000 0.429 287 V N 1.137 121.015 119.914 -0.060 0.000 2.358 287 V HA -0.148 3.970 4.120 -0.004 0.000 0.246 287 V C 2.305 178.360 176.094 -0.066 0.000 1.047 287 V CA 1.827 64.079 62.300 -0.081 0.000 1.035 287 V CB -0.733 31.049 31.823 -0.068 0.000 0.658 287 V HN 0.350 nan 8.190 nan 0.000 0.452 288 A N -0.425 122.370 122.820 -0.041 0.000 2.014 288 A HA 0.262 4.580 4.320 -0.004 0.000 0.218 288 A C 1.936 179.505 177.584 -0.025 0.000 1.163 288 A CA 1.241 53.262 52.037 -0.027 0.000 0.652 288 A CB -0.678 18.311 19.000 -0.017 0.000 0.808 288 A HN 1.384 nan 8.150 nan 0.000 0.449 289 G N -0.728 108.051 108.800 -0.034 0.000 2.248 289 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.263 289 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.263 289 G C -0.172 174.729 174.900 0.002 0.000 1.082 289 G CA 0.465 45.549 45.100 -0.026 0.000 0.863 289 G HN 0.591 nan 8.290 nan 0.000 0.495 290 K N 0.043 120.446 120.400 0.005 0.000 2.378 290 K HA 0.474 4.792 4.320 -0.004 0.000 0.252 290 K C -2.763 173.848 176.600 0.017 0.000 0.931 290 K CA -2.250 54.045 56.287 0.014 0.000 0.794 290 K CB 2.685 35.192 32.500 0.012 0.000 1.181 290 K HN -0.063 nan 8.250 nan 0.000 0.425 291 P HA -0.044 nan 4.420 nan 0.000 0.264 291 P C -0.942 176.364 177.300 0.011 0.000 1.193 291 P CA -0.189 62.926 63.100 0.025 0.000 0.763 291 P CB 0.584 32.309 31.700 0.042 0.000 0.810 292 V N 5.775 125.689 119.914 0.001 0.000 2.604 292 V HA 0.523 4.641 4.120 -0.004 0.000 0.305 292 V C -0.647 175.424 176.094 -0.038 0.000 1.043 292 V CA -0.876 61.413 62.300 -0.019 0.000 0.888 292 V CB 1.266 33.085 31.823 -0.007 0.000 0.995 292 V HN 0.291 nan 8.190 nan 0.000 0.429 293 I N 6.425 126.949 120.570 -0.076 0.000 2.406 293 I HA 0.421 4.589 4.170 -0.004 0.000 0.290 293 I C -0.171 175.886 176.117 -0.101 0.000 0.999 293 I CA -0.362 60.874 61.300 -0.106 0.000 1.124 293 I CB 1.602 39.481 38.000 -0.202 0.000 1.289 293 I HN 0.606 nan 8.210 nan 0.000 0.441 294 C N 6.227 125.481 119.300 -0.076 0.000 2.388 294 C HA 0.891 5.349 4.460 -0.004 0.000 0.362 294 C C 0.424 175.369 174.990 -0.076 0.000 1.266 294 C CA 0.040 59.017 59.018 -0.067 0.000 2.028 294 C CB -0.269 27.445 27.740 -0.042 0.000 2.440 294 C HN 0.912 nan 8.230 nan 0.000 0.547 295 A N 4.040 126.814 122.820 -0.077 0.000 2.594 295 A HA 0.907 5.224 4.320 -0.004 0.000 0.291 295 A C -0.198 177.355 177.584 -0.052 0.000 1.105 295 A CA 0.001 51.994 52.037 -0.074 0.000 0.694 295 A CB 0.898 19.830 19.000 -0.113 0.000 1.291 295 A HN 1.620 nan 8.150 nan 0.000 0.410 296 T N 0.851 115.384 114.554 -0.034 0.000 0.550 296 T HA -0.096 4.251 4.350 -0.004 0.000 0.773 296 T C 0.169 174.862 174.700 -0.012 0.000 0.992 296 T CA 0.820 62.909 62.100 -0.018 0.000 4.071 296 T CB -1.311 67.544 68.868 -0.023 0.000 2.300 296 T HN 1.651 nan 8.240 nan 0.000 0.397 297 Q N -1.002 118.798 119.800 -0.001 0.000 2.452 297 Q HA -0.203 4.135 4.340 -0.004 0.000 0.248 297 Q C 0.067 176.065 176.000 -0.002 0.000 0.874 297 Q CA 1.365 57.170 55.803 0.004 0.000 1.208 297 Q CB -0.894 27.848 28.738 0.007 0.000 1.569 297 Q HN 0.789 nan 8.270 nan 0.000 0.579 298 M N 0.761 120.357 119.600 -0.008 0.000 2.162 298 M HA 0.178 4.656 4.480 -0.004 0.000 0.356 298 M C 0.806 177.098 176.300 -0.013 0.000 1.303 298 M CA 0.247 55.541 55.300 -0.011 0.000 1.116 298 M CB 0.531 33.123 32.600 -0.013 0.000 1.632 298 M HN 0.275 nan 8.290 nan 0.000 0.469 299 L N 1.763 122.973 121.223 -0.021 0.000 3.717 299 L HA -0.290 4.048 4.340 -0.004 0.000 0.414 299 L C 1.387 178.238 176.870 -0.032 0.000 1.228 299 L CA 0.169 54.987 54.840 -0.038 0.000 0.918 299 L CB -1.567 40.468 42.059 -0.039 0.000 1.865 299 L HN 0.750 nan 8.230 nan 0.000 0.922 300 E N 1.515 121.708 120.200 -0.011 0.000 2.070 300 E HA -0.250 4.097 4.350 -0.004 0.000 0.197 300 E C 1.970 178.582 176.600 0.021 0.000 1.004 300 E CA 2.219 58.624 56.400 0.009 0.000 0.805 300 E CB -0.072 29.651 29.700 0.039 0.000 0.744 300 E HN 0.704 nan 8.360 nan 0.000 0.451 301 S N -0.534 115.194 115.700 0.047 0.000 2.507 301 S HA -0.094 4.374 4.470 -0.004 0.000 0.235 301 S C 1.806 176.441 174.600 0.059 0.000 0.988 301 S CA 0.974 59.245 58.200 0.117 0.000 0.944 301 S CB -0.264 62.981 63.200 0.075 0.000 0.762 301 S HN 0.302 nan 8.310 nan 0.000 0.526 302 M N 1.635 121.214 119.600 -0.035 0.000 2.659 302 M HA 0.034 4.512 4.480 -0.004 0.000 0.243 302 M C 1.203 177.474 176.300 -0.049 0.000 1.111 302 M CA 0.578 55.851 55.300 -0.045 0.000 1.070 302 M CB -0.653 31.901 32.600 -0.076 0.000 1.525 302 M HN 0.396 nan 8.290 nan 0.000 0.517 303 T N -0.650 113.754 114.554 -0.250 0.000 2.995 303 T HA -0.103 4.245 4.350 -0.004 0.000 0.269 303 T C 0.832 175.179 174.700 -0.589 0.000 1.091 303 T CA 1.237 63.014 62.100 -0.537 0.000 1.128 303 T CB -0.096 68.207 68.868 -0.941 0.000 0.891 303 T HN 0.498 nan 8.240 nan 0.000 0.492 304 Y N -0.060 120.312 120.300 0.119 0.000 2.494 304 Y HA 0.399 4.947 4.550 -0.004 0.000 0.271 304 Y C 0.691 176.721 175.900 0.217 0.000 1.113 304 Y CA -1.064 57.116 58.100 0.133 0.000 1.240 304 Y CB 0.148 38.647 38.460 0.066 0.000 1.268 304 Y HN 0.047 nan 8.280 nan 0.000 0.510 305 N N 2.973 121.824 118.700 0.252 0.000 2.417 305 N HA 0.199 4.937 4.740 -0.004 0.000 0.300 305 N C -2.213 173.132 175.510 -0.276 0.000 1.102 305 N CA -1.896 51.188 53.050 0.058 0.000 0.886 305 N CB 1.582 40.076 38.487 0.011 0.000 1.203 305 N HN -0.177 nan 8.380 nan 0.000 0.496 306 P HA -0.097 nan 4.420 nan 0.000 0.230 306 P C -0.703 176.344 177.300 -0.422 0.000 1.158 306 P CA 1.204 63.737 63.100 -0.946 0.000 0.769 306 P CB 0.234 31.494 31.700 -0.733 0.000 0.807 307 R N -1.146 119.152 120.500 -0.337 0.000 2.707 307 R HA 0.590 4.928 4.340 -0.004 0.000 0.272 307 R C -3.269 172.813 176.300 -0.362 0.000 1.011 307 R CA -2.209 53.623 56.100 -0.447 0.000 0.893 307 R CB 0.708 30.827 30.300 -0.302 0.000 1.233 307 R HN -0.207 nan 8.270 nan 0.000 0.464 308 P HA 0.142 nan 4.420 nan 0.000 0.284 308 P C -0.268 176.937 177.300 -0.159 0.000 1.292 308 P CA -0.294 62.651 63.100 -0.257 0.000 0.800 308 P CB 0.728 32.263 31.700 -0.276 0.000 1.188 309 T N -1.929 112.570 114.554 -0.091 0.000 2.788 309 T HA 0.247 4.595 4.350 -0.004 0.000 0.280 309 T C 1.415 176.087 174.700 -0.046 0.000 0.984 309 T CA -0.651 61.417 62.100 -0.054 0.000 0.972 309 T CB 0.425 69.277 68.868 -0.027 0.000 1.039 309 T HN 0.166 nan 8.240 nan 0.000 0.530 310 R N 0.525 121.010 120.500 -0.026 0.000 2.148 310 R HA 0.078 4.416 4.340 -0.004 0.000 0.227 310 R C 2.563 178.861 176.300 -0.004 0.000 1.103 310 R CA 1.285 57.378 56.100 -0.012 0.000 0.983 310 R CB -1.697 28.600 30.300 -0.004 0.000 0.874 310 R HN 0.834 nan 8.270 nan 0.000 0.451 311 A N 1.259 124.076 122.820 -0.006 0.000 1.930 311 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 311 A C 1.985 179.568 177.584 -0.001 0.000 1.175 311 A CA 1.178 53.215 52.037 0.000 0.000 0.627 311 A CB -0.200 18.799 19.000 -0.001 0.000 0.815 311 A HN 0.322 nan 8.150 nan 0.000 0.443 312 E N -0.397 119.795 120.200 -0.013 0.000 2.072 312 E HA -0.078 4.270 4.350 -0.004 0.000 0.190 312 E C 1.953 178.544 176.600 -0.016 0.000 0.982 312 E CA 1.075 57.463 56.400 -0.019 0.000 0.803 312 E CB -0.180 29.498 29.700 -0.036 0.000 0.755 312 E HN 0.376 nan 8.360 nan 0.000 0.453 313 V N 0.885 120.789 119.914 -0.017 0.000 2.343 313 V HA -0.280 3.838 4.120 -0.004 0.000 0.247 313 V C 2.401 178.506 176.094 0.018 0.000 1.051 313 V CA 1.965 64.268 62.300 0.005 0.000 1.036 313 V CB -0.576 31.257 31.823 0.017 0.000 0.654 313 V HN 0.273 nan 8.190 nan 0.000 0.451 314 S N -0.172 115.543 115.700 0.025 0.000 2.368 314 S HA -0.280 4.187 4.470 -0.004 0.000 0.225 314 S C 1.868 176.496 174.600 0.046 0.000 1.030 314 S CA 2.126 60.355 58.200 0.047 0.000 0.999 314 S CB -0.448 62.777 63.200 0.042 0.000 0.844 314 S HN 0.726 nan 8.310 nan 0.000 0.459 315 D N 0.151 120.565 120.400 0.024 0.000 2.097 315 D HA -0.074 4.564 4.640 -0.004 0.000 0.195 315 D C 1.889 178.191 176.300 0.004 0.000 0.989 315 D CA 1.435 55.445 54.000 0.017 0.000 0.827 315 D CB -0.236 40.567 40.800 0.005 0.000 0.966 315 D HN 0.311 nan 8.370 nan 0.000 0.456 316 V N 0.632 120.540 119.914 -0.010 0.000 2.358 316 V HA -0.162 3.955 4.120 -0.004 0.000 0.246 316 V C 2.520 178.568 176.094 -0.076 0.000 1.047 316 V CA 1.711 63.991 62.300 -0.033 0.000 1.035 316 V CB -0.870 30.940 31.823 -0.022 0.000 0.658 316 V HN 0.322 nan 8.190 nan 0.000 0.452 317 A N 0.218 122.992 122.820 -0.077 0.000 1.897 317 A HA -0.168 4.150 4.320 -0.004 0.000 0.215 317 A C 2.059 179.499 177.584 -0.240 0.000 1.181 317 A CA 1.663 53.578 52.037 -0.203 0.000 0.620 317 A CB -0.570 18.373 19.000 -0.095 0.000 0.821 317 A HN 0.558 nan 8.150 nan 0.000 0.443 318 N N 0.324 119.057 118.700 0.054 0.000 2.396 318 N HA -0.034 4.704 4.740 -0.004 0.000 0.180 318 N C 1.766 177.342 175.510 0.109 0.000 1.028 318 N CA 1.124 54.309 53.050 0.225 0.000 0.893 318 N CB -0.293 38.314 38.487 0.200 0.000 0.967 318 N HN 0.485 nan 8.380 nan 0.000 0.440 319 A N 0.558 123.383 122.820 0.009 0.000 1.930 319 A HA -0.045 4.273 4.320 -0.004 0.000 0.217 319 A C 2.452 180.013 177.584 -0.040 0.000 1.175 319 A CA 0.967 52.999 52.037 -0.008 0.000 0.627 319 A CB -0.521 18.462 19.000 -0.029 0.000 0.815 319 A HN 0.082 nan 8.150 nan 0.000 0.443 320 V N -1.028 118.803 119.914 -0.139 0.000 2.307 320 V HA -0.208 3.910 4.120 -0.004 0.000 0.245 320 V C 2.299 178.304 176.094 -0.148 0.000 1.045 320 V CA 1.877 64.051 62.300 -0.211 0.000 1.024 320 V CB -1.029 30.581 31.823 -0.355 0.000 0.651 320 V HN 0.529 nan 8.190 nan 0.000 0.449 321 F N 1.143 121.087 119.950 -0.009 0.000 2.161 321 F HA -0.160 4.364 4.527 -0.004 0.000 0.300 321 F C 2.190 178.044 175.800 0.089 0.000 1.089 321 F CA 1.609 59.626 58.000 0.028 0.000 1.282 321 F CB -1.354 37.672 39.000 0.043 0.000 1.010 321 F HN 0.234 nan 8.300 nan 0.000 0.485 322 N N -0.841 118.009 118.700 0.251 0.000 2.149 322 N HA -0.038 4.700 4.740 -0.004 0.000 0.188 322 N C 1.327 176.990 175.510 0.255 0.000 1.019 322 N CA 1.214 54.386 53.050 0.203 0.000 0.857 322 N CB -0.293 38.265 38.487 0.118 0.000 0.997 322 N HN 0.369 nan 8.380 nan 0.000 0.426 323 G N -0.839 108.048 108.800 0.145 0.000 2.155 323 G HA2 -0.083 3.875 3.960 -0.004 0.000 0.135 323 G HA3 -0.083 3.875 3.960 -0.004 0.000 0.135 323 G C -0.182 174.744 174.900 0.043 0.000 1.023 323 G CA -0.172 44.986 45.100 0.097 0.000 0.688 323 G HN 0.495 nan 8.290 nan 0.000 0.499 324 A N -0.084 122.739 122.820 0.006 0.000 2.440 324 A HA 0.583 4.901 4.320 -0.004 0.000 0.251 324 A C 1.083 178.648 177.584 -0.032 0.000 1.089 324 A CA 0.917 52.948 52.037 -0.010 0.000 0.779 324 A CB 0.302 19.290 19.000 -0.021 0.000 1.022 324 A HN 0.245 nan 8.150 nan 0.000 0.492 325 D N 0.419 120.810 120.400 -0.016 0.000 2.144 325 D HA 0.004 4.642 4.640 -0.004 0.000 0.200 325 D C 0.079 176.370 176.300 -0.015 0.000 0.978 325 D CA 1.423 55.415 54.000 -0.013 0.000 0.833 325 D CB 0.025 40.829 40.800 0.006 0.000 0.961 325 D HN 0.529 nan 8.370 nan 0.000 0.470 326 C N -0.150 119.138 119.300 -0.021 0.000 2.707 326 C HA 0.703 5.161 4.460 -0.004 0.000 0.313 326 C C -0.458 174.511 174.990 -0.035 0.000 1.209 326 C CA -1.124 57.882 59.018 -0.019 0.000 1.635 326 C CB 1.616 29.349 27.740 -0.012 0.000 2.206 326 C HN 0.112 nan 8.230 nan 0.000 0.485 327 V N 0.957 120.855 119.914 -0.027 0.000 2.680 327 V HA 0.753 4.870 4.120 -0.004 0.000 0.309 327 V C -0.631 175.453 176.094 -0.017 0.000 1.052 327 V CA -0.580 61.702 62.300 -0.030 0.000 0.908 327 V CB 1.616 33.421 31.823 -0.030 0.000 1.001 327 V HN 0.988 nan 8.190 nan 0.000 0.431 328 M N 4.253 123.838 119.600 -0.024 0.000 2.598 328 M HA 0.726 5.203 4.480 -0.004 0.000 0.317 328 M C -1.937 174.364 176.300 0.002 0.000 1.179 328 M CA -0.846 54.447 55.300 -0.011 0.000 0.936 328 M CB 2.259 34.833 32.600 -0.044 0.000 1.713 328 M HN 0.750 nan 8.290 nan 0.000 0.460 329 L N 2.326 123.562 121.223 0.023 0.000 2.349 329 L HA 0.439 4.777 4.340 -0.004 0.000 0.278 329 L C -0.056 176.836 176.870 0.036 0.000 0.996 329 L CA -0.347 54.508 54.840 0.024 0.000 0.825 329 L CB 2.010 44.087 42.059 0.029 0.000 1.243 329 L HN 0.794 nan 8.230 nan 0.000 0.412 330 S N 1.625 117.341 115.700 0.027 0.000 2.720 330 S HA 0.107 4.575 4.470 -0.004 0.000 0.161 330 S C 1.660 176.277 174.600 0.029 0.000 0.936 330 S CA 0.479 58.704 58.200 0.041 0.000 1.419 330 S CB -0.204 63.020 63.200 0.040 0.000 0.608 330 S HN 0.884 nan 8.310 nan 0.000 0.465 331 G N 0.851 109.659 108.800 0.013 0.000 2.501 331 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.220 331 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.220 331 G C 1.011 175.877 174.900 -0.057 0.000 1.114 331 G CA 0.948 46.036 45.100 -0.019 0.000 0.757 331 G HN 0.524 nan 8.290 nan 0.000 0.559 332 E N 0.133 120.303 120.200 -0.049 0.000 2.110 332 E HA -0.081 4.267 4.350 -0.004 0.000 0.193 332 E C 2.775 179.358 176.600 -0.027 0.000 0.988 332 E CA 1.780 58.145 56.400 -0.059 0.000 0.804 332 E CB -0.184 29.497 29.700 -0.032 0.000 0.745 332 E HN 0.582 nan 8.360 nan 0.000 0.458 333 T N -2.553 112.001 114.554 -0.000 0.000 3.023 333 T HA 0.364 4.712 4.350 -0.004 0.000 0.249 333 T C 1.964 176.674 174.700 0.018 0.000 1.050 333 T CA 0.259 62.369 62.100 0.017 0.000 1.088 333 T CB 0.126 69.017 68.868 0.038 0.000 0.946 333 T HN 0.134 nan 8.240 nan 0.000 0.480 334 A N 3.426 126.257 122.820 0.018 0.000 1.841 334 A HA 0.043 4.360 4.320 -0.004 0.000 0.214 334 A C 2.141 179.723 177.584 -0.004 0.000 1.195 334 A CA 1.545 53.596 52.037 0.025 0.000 0.611 334 A CB -0.350 18.668 19.000 0.029 0.000 0.835 334 A HN 0.700 nan 8.150 nan 0.000 0.443 335 K N -1.054 119.325 120.400 -0.035 0.000 2.447 335 K HA 0.350 4.667 4.320 -0.004 0.000 0.205 335 K C 0.710 177.263 176.600 -0.079 0.000 1.059 335 K CA 0.230 56.487 56.287 -0.050 0.000 1.065 335 K CB 0.144 32.611 32.500 -0.056 0.000 0.885 335 K HN 0.278 nan 8.250 nan 0.000 0.545 336 G N 1.429 110.173 108.800 -0.092 0.000 2.636 336 G HA2 0.054 4.012 3.960 -0.004 0.000 0.246 336 G HA3 0.054 4.012 3.960 -0.004 0.000 0.246 336 G C -0.025 174.802 174.900 -0.122 0.000 1.216 336 G CA -0.574 44.447 45.100 -0.132 0.000 0.854 336 G HN 0.161 nan 8.290 nan 0.000 0.572 337 K N -0.782 119.524 120.400 -0.156 0.000 2.361 337 K HA 0.067 4.385 4.320 -0.004 0.000 0.196 337 K C -0.423 175.859 176.600 -0.529 0.000 1.039 337 K CA 0.679 56.769 56.287 -0.327 0.000 1.001 337 K CB 0.259 32.526 32.500 -0.387 0.000 0.795 337 K HN 0.525 nan 8.250 nan 0.000 0.495 338 Y N -0.081 120.203 120.300 -0.027 0.000 2.658 338 Y HA 0.214 4.762 4.550 -0.004 0.000 0.362 338 Y C -2.184 173.716 175.900 0.000 0.000 1.017 338 Y CA -2.265 55.833 58.100 -0.003 0.000 1.134 338 Y CB 1.129 39.593 38.460 0.008 0.000 1.144 338 Y HN 0.009 nan 8.280 nan 0.000 0.655 339 P HA -0.103 nan 4.420 nan 0.000 0.217 339 P C 1.086 178.433 177.300 0.078 0.000 1.151 339 P CA 1.449 64.585 63.100 0.060 0.000 0.828 339 P CB 0.561 32.277 31.700 0.027 0.000 0.788 340 N N -0.280 118.474 118.700 0.089 0.000 2.135 340 N HA -0.107 4.631 4.740 -0.004 0.000 0.186 340 N C 1.623 177.195 175.510 0.103 0.000 1.027 340 N CA 1.148 54.248 53.050 0.083 0.000 0.849 340 N CB -0.668 37.862 38.487 0.073 0.000 1.002 340 N HN 0.146 nan 8.380 nan 0.000 0.425 341 E N 0.682 120.971 120.200 0.149 0.000 2.110 341 E HA -0.077 4.270 4.350 -0.004 0.000 0.193 341 E C 1.941 178.659 176.600 0.198 0.000 0.988 341 E CA 0.304 56.805 56.400 0.168 0.000 0.804 341 E CB -0.387 29.417 29.700 0.173 0.000 0.745 341 E HN 0.057 nan 8.360 nan 0.000 0.458 342 V N -0.149 119.855 119.914 0.151 0.000 2.453 342 V HA -0.185 3.933 4.120 -0.004 0.000 0.247 342 V C 1.886 178.049 176.094 0.115 0.000 1.048 342 V CA 1.300 63.670 62.300 0.118 0.000 1.049 342 V CB 0.012 31.875 31.823 0.067 0.000 0.672 342 V HN 0.145 nan 8.190 nan 0.000 0.457 343 V N -0.316 119.653 119.914 0.091 0.000 2.379 343 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 343 V C 2.423 178.556 176.094 0.064 0.000 1.044 343 V CA 2.145 64.487 62.300 0.069 0.000 1.036 343 V CB -0.844 31.012 31.823 0.055 0.000 0.664 343 V HN 0.562 nan 8.190 nan 0.000 0.453 344 Q N -1.130 118.709 119.800 0.065 0.000 2.124 344 Q HA -0.214 4.123 4.340 -0.004 0.000 0.202 344 Q C 2.217 178.207 176.000 -0.017 0.000 0.977 344 Q CA 2.079 57.890 55.803 0.014 0.000 0.850 344 Q CB -0.243 28.491 28.738 -0.006 0.000 0.901 344 Q HN 0.694 nan 8.270 nan 0.000 0.429 345 Y N 0.217 120.511 120.300 -0.009 0.000 2.200 345 Y HA -0.212 4.336 4.550 -0.004 0.000 0.290 345 Y C 2.367 178.254 175.900 -0.021 0.000 1.137 345 Y CA 1.529 59.618 58.100 -0.018 0.000 1.163 345 Y CB -0.106 38.341 38.460 -0.023 0.000 0.988 345 Y HN 0.117 nan 8.280 nan 0.000 0.518 346 M N -0.510 119.179 119.600 0.148 0.000 2.080 346 M HA -0.232 4.246 4.480 -0.004 0.000 0.260 346 M C 2.291 178.606 176.300 0.024 0.000 1.068 346 M CA 2.182 57.523 55.300 0.068 0.000 1.109 346 M CB -0.223 32.406 32.600 0.048 0.000 1.342 346 M HN 0.221 nan 8.290 nan 0.000 0.405 347 A N 0.109 122.938 122.820 0.015 0.000 1.933 347 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 347 A C 2.190 179.755 177.584 -0.032 0.000 1.175 347 A CA 1.950 53.981 52.037 -0.009 0.000 0.628 347 A CB -0.781 18.218 19.000 -0.003 0.000 0.814 347 A HN 0.627 nan 8.150 nan 0.000 0.444 348 R N -0.468 120.008 120.500 -0.040 0.000 2.075 348 R HA -0.046 4.292 4.340 -0.004 0.000 0.232 348 R C 1.929 178.203 176.300 -0.043 0.000 1.126 348 R CA 1.655 57.717 56.100 -0.064 0.000 0.963 348 R CB -0.344 29.878 30.300 -0.130 0.000 0.858 348 R HN 0.581 nan 8.270 nan 0.000 0.435 349 I N -0.245 120.318 120.570 -0.012 0.000 2.252 349 I HA -0.322 3.846 4.170 -0.004 0.000 0.245 349 I C 2.353 178.421 176.117 -0.081 0.000 1.102 349 I CA 0.803 62.091 61.300 -0.019 0.000 1.385 349 I CB -0.234 37.778 38.000 0.020 0.000 1.064 349 I HN 0.299 nan 8.210 nan 0.000 0.414 350 C N 0.580 119.830 119.300 -0.084 0.000 2.422 350 C HA -0.132 4.326 4.460 -0.004 0.000 0.279 350 C C 2.750 177.654 174.990 -0.144 0.000 1.305 350 C CA 0.648 59.591 59.018 -0.126 0.000 1.757 350 C CB -0.980 26.705 27.740 -0.093 0.000 1.962 350 C HN 0.465 nan 8.230 nan 0.000 0.499 351 L N 0.305 121.461 121.223 -0.111 0.000 2.072 351 L HA -0.118 4.220 4.340 -0.004 0.000 0.205 351 L C 2.704 179.513 176.870 -0.103 0.000 1.079 351 L CA 1.496 56.266 54.840 -0.116 0.000 0.752 351 L CB -0.486 41.521 42.059 -0.087 0.000 0.906 351 L HN 0.252 nan 8.230 nan 0.000 0.436 352 E N 0.120 120.272 120.200 -0.080 0.000 2.072 352 E HA -0.177 4.170 4.350 -0.004 0.000 0.191 352 E C 2.097 178.661 176.600 -0.060 0.000 0.985 352 E CA 1.352 57.722 56.400 -0.050 0.000 0.801 352 E CB -0.079 29.605 29.700 -0.026 0.000 0.750 352 E HN 0.388 nan 8.360 nan 0.000 0.452 353 A N 0.507 123.226 122.820 -0.169 0.000 1.902 353 A HA -0.261 4.057 4.320 -0.004 0.000 0.217 353 A C 2.204 179.621 177.584 -0.278 0.000 1.181 353 A CA 1.808 53.601 52.037 -0.407 0.000 0.623 353 A CB -0.675 17.913 19.000 -0.687 0.000 0.818 353 A HN 0.392 nan 8.150 nan 0.000 0.443 354 Q N -0.310 119.370 119.800 -0.199 0.000 2.170 354 Q HA -0.139 4.198 4.340 -0.004 0.000 0.203 354 Q C 2.155 178.134 176.000 -0.035 0.000 0.976 354 Q CA 1.644 57.364 55.803 -0.138 0.000 0.858 354 Q CB -0.113 28.507 28.738 -0.196 0.000 0.907 354 Q HN 0.624 nan 8.270 nan 0.000 0.433 355 S N -0.001 115.692 115.700 -0.011 0.000 2.383 355 S HA -0.082 4.386 4.470 -0.004 0.000 0.227 355 S C 1.772 176.455 174.600 0.137 0.000 1.026 355 S CA 1.003 59.230 58.200 0.046 0.000 0.981 355 S CB -0.089 63.126 63.200 0.026 0.000 0.818 355 S HN 0.539 nan 8.310 nan 0.000 0.472 356 A N 0.394 123.340 122.820 0.210 0.000 2.169 356 A HA 0.284 4.602 4.320 -0.004 0.000 0.212 356 A C 0.767 178.632 177.584 0.469 0.000 1.153 356 A CA -0.025 52.211 52.037 0.332 0.000 0.756 356 A CB -0.246 18.990 19.000 0.394 0.000 0.813 356 A HN 0.385 nan 8.150 nan 0.000 0.471 357 L N 1.028 122.492 121.223 0.400 0.000 2.462 357 L HA 0.168 4.505 4.340 -0.004 0.000 0.272 357 L C -0.027 176.968 176.870 0.207 0.000 1.166 357 L CA -0.016 55.015 54.840 0.319 0.000 0.880 357 L CB 0.078 42.215 42.059 0.129 0.000 1.142 357 L HN 0.216 nan 8.230 nan 0.000 0.473 358 N N 3.519 122.286 118.700 0.113 0.000 2.602 358 N HA 0.063 4.801 4.740 -0.004 0.000 0.238 358 N C 0.524 176.128 175.510 0.156 0.000 1.084 358 N CA 0.034 53.075 53.050 -0.015 0.000 0.952 358 N CB 0.662 38.941 38.487 -0.347 0.000 1.244 358 N HN 0.705 nan 8.380 nan 0.000 0.512 359 E N 1.408 121.741 120.200 0.221 0.000 2.107 359 E HA -0.158 4.190 4.350 -0.004 0.000 0.191 359 E C 0.942 177.747 176.600 0.342 0.000 0.982 359 E CA 0.899 57.480 56.400 0.302 0.000 0.809 359 E CB -0.051 29.857 29.700 0.347 0.000 0.756 359 E HN 0.617 nan 8.360 nan 0.000 0.459 360 Y N 0.470 120.838 120.300 0.113 0.000 2.181 360 Y HA -0.224 4.324 4.550 -0.004 0.000 0.288 360 Y C 1.991 177.876 175.900 -0.024 0.000 1.146 360 Y CA 1.143 59.121 58.100 -0.203 0.000 1.164 360 Y CB -0.207 38.129 38.460 -0.207 0.000 0.982 360 Y HN -0.144 nan 8.280 nan 0.000 0.515 361 V N -0.346 119.599 119.914 0.053 0.000 2.343 361 V HA -0.289 3.829 4.120 -0.004 0.000 0.247 361 V C 2.141 178.211 176.094 -0.040 0.000 1.051 361 V CA 2.041 64.317 62.300 -0.039 0.000 1.036 361 V CB -0.912 30.915 31.823 0.006 0.000 0.654 361 V HN 0.417 nan 8.190 nan 0.000 0.451 362 F N -0.305 119.623 119.950 -0.037 0.000 2.134 362 F HA -0.196 4.329 4.527 -0.004 0.000 0.299 362 F C 2.135 177.941 175.800 0.010 0.000 1.097 362 F CA 2.030 60.030 58.000 -0.000 0.000 1.264 362 F CB -0.374 38.664 39.000 0.062 0.000 1.001 362 F HN 0.228 nan 8.300 nan 0.000 0.479 363 F N 1.211 121.194 119.950 0.055 0.000 2.102 363 F HA -0.231 4.293 4.527 -0.004 0.000 0.298 363 F C 2.154 177.869 175.800 -0.143 0.000 1.105 363 F CA 1.826 59.814 58.000 -0.020 0.000 1.239 363 F CB -1.030 37.898 39.000 -0.121 0.000 0.991 363 F HN -0.143 nan 8.300 nan 0.000 0.474 364 N N 0.176 118.522 118.700 -0.591 0.000 2.166 364 N HA -0.152 4.586 4.740 -0.004 0.000 0.186 364 N C 2.055 177.323 175.510 -0.403 0.000 1.019 364 N CA 1.541 54.208 53.050 -0.639 0.000 0.856 364 N CB -0.583 37.564 38.487 -0.567 0.000 0.993 364 N HN 0.280 nan 8.380 nan 0.000 0.426 365 S N 0.509 116.020 115.700 -0.314 0.000 2.355 365 S HA 0.027 4.495 4.470 -0.004 0.000 0.222 365 S C 2.040 176.490 174.600 -0.251 0.000 1.031 365 S CA 0.612 58.645 58.200 -0.277 0.000 0.993 365 S CB -0.153 62.843 63.200 -0.341 0.000 0.859 365 S HN 0.258 nan 8.310 nan 0.000 0.453 366 I N 1.625 122.052 120.570 -0.238 0.000 2.179 366 I HA -0.217 3.951 4.170 -0.004 0.000 0.242 366 I C 2.583 178.631 176.117 -0.114 0.000 1.088 366 I CA 1.215 62.403 61.300 -0.186 0.000 1.357 366 I CB -0.286 37.614 38.000 -0.167 0.000 1.051 366 I HN 0.233 nan 8.210 nan 0.000 0.409 367 K N 1.349 121.685 120.400 -0.108 0.000 2.044 367 K HA -0.257 4.061 4.320 -0.004 0.000 0.210 367 K C 1.861 178.411 176.600 -0.084 0.000 1.049 367 K CA 1.805 58.062 56.287 -0.049 0.000 0.927 367 K CB -0.018 32.281 32.500 -0.335 0.000 0.713 367 K HN 0.018 nan 8.250 nan 0.000 0.443 368 K N 0.489 120.801 120.400 -0.146 0.000 2.525 368 K HA 0.082 4.400 4.320 -0.004 0.000 0.192 368 K C 1.187 177.733 176.600 -0.090 0.000 1.029 368 K CA 0.329 56.544 56.287 -0.120 0.000 1.029 368 K CB 0.243 32.661 32.500 -0.138 0.000 0.814 368 K HN 0.187 nan 8.250 nan 0.000 0.503 369 L N 0.428 121.601 121.223 -0.083 0.000 2.693 369 L HA 0.138 4.476 4.340 -0.004 0.000 0.235 369 L C -0.138 176.716 176.870 -0.027 0.000 1.127 369 L CA -0.212 54.590 54.840 -0.064 0.000 0.914 369 L CB 0.365 42.370 42.059 -0.090 0.000 1.193 369 L HN 0.032 nan 8.230 nan 0.000 0.502 370 Q N -0.107 119.690 119.800 -0.005 0.000 2.230 370 Q HA 0.183 4.521 4.340 -0.004 0.000 0.253 370 Q C -0.356 175.673 176.000 0.048 0.000 0.919 370 Q CA -0.316 55.512 55.803 0.042 0.000 0.908 370 Q CB 1.305 30.097 28.738 0.090 0.000 1.245 370 Q HN 0.112 nan 8.270 nan 0.000 0.437 371 H N 2.946 122.012 119.070 -0.007 0.000 2.929 371 H HA 0.180 4.734 4.556 -0.004 0.000 0.317 371 H C -0.731 174.591 175.328 -0.010 0.000 1.031 371 H CA 0.143 56.183 56.048 -0.013 0.000 1.466 371 H CB 0.253 30.006 29.762 -0.014 0.000 1.482 371 H HN 0.459 nan 8.280 nan 0.000 0.561 372 I N 8.556 128.802 120.570 -0.539 0.000 2.359 372 I HA 0.202 4.370 4.170 -0.004 0.000 0.294 372 I C -1.762 174.031 176.117 -0.540 0.000 0.987 372 I CA -1.987 59.088 61.300 -0.376 0.000 1.225 372 I CB 1.649 39.517 38.000 -0.219 0.000 1.366 372 I HN 0.529 nan 8.210 nan 0.000 0.466 373 P HA 0.240 nan 4.420 nan 0.000 0.275 373 P C -0.696 176.596 177.300 -0.014 0.000 1.228 373 P CA -0.303 62.746 63.100 -0.085 0.000 0.786 373 P CB 0.911 32.593 31.700 -0.030 0.000 0.927 374 M N 0.894 120.486 119.600 -0.014 0.000 2.197 374 M HA 0.177 4.655 4.480 -0.004 0.000 0.305 374 M C 1.075 177.375 176.300 0.000 0.000 1.162 374 M CA -0.337 54.973 55.300 0.017 0.000 1.099 374 M CB 0.816 33.422 32.600 0.010 0.000 1.430 374 M HN 0.429 nan 8.290 nan 0.000 0.481 375 S N 0.558 116.254 115.700 -0.008 0.000 2.592 375 S HA 0.333 4.801 4.470 -0.004 0.000 0.271 375 S C 0.924 175.483 174.600 -0.068 0.000 1.326 375 S CA -0.322 57.841 58.200 -0.061 0.000 1.024 375 S CB 1.101 64.247 63.200 -0.089 0.000 0.921 375 S HN 0.734 nan 8.310 nan 0.000 0.527 376 A N 1.429 124.185 122.820 -0.107 0.000 1.948 376 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 376 A C 1.895 179.469 177.584 -0.017 0.000 1.177 376 A CA 1.982 53.987 52.037 -0.052 0.000 0.636 376 A CB -1.178 17.808 19.000 -0.024 0.000 0.815 376 A HN 0.961 nan 8.150 nan 0.000 0.449 377 D N -0.593 119.754 120.400 -0.088 0.000 2.103 377 D HA -0.211 4.427 4.640 -0.004 0.000 0.190 377 D C 1.947 178.270 176.300 0.039 0.000 0.997 377 D CA 1.855 55.863 54.000 0.013 0.000 0.833 377 D CB -0.234 40.529 40.800 -0.061 0.000 0.961 377 D HN 0.661 nan 8.370 nan 0.000 0.447 378 E N -0.799 119.415 120.200 0.024 0.000 2.112 378 E HA -0.013 4.334 4.350 -0.004 0.000 0.190 378 E C 1.988 178.577 176.600 -0.018 0.000 0.979 378 E CA 0.654 57.089 56.400 0.060 0.000 0.814 378 E CB -0.064 29.701 29.700 0.109 0.000 0.762 378 E HN 0.255 nan 8.360 nan 0.000 0.460 379 A N 0.514 123.317 122.820 -0.029 0.000 1.978 379 A HA -0.137 4.180 4.320 -0.004 0.000 0.220 379 A C 2.317 179.861 177.584 -0.067 0.000 1.170 379 A CA 1.133 53.134 52.037 -0.060 0.000 0.636 379 A CB -0.536 18.442 19.000 -0.037 0.000 0.810 379 A HN 0.212 nan 8.150 nan 0.000 0.448 380 V N -1.007 118.887 119.914 -0.033 0.000 2.307 380 V HA -0.310 3.808 4.120 -0.004 0.000 0.245 380 V C 2.651 178.716 176.094 -0.048 0.000 1.045 380 V CA 2.161 64.446 62.300 -0.025 0.000 1.024 380 V CB -0.869 30.961 31.823 0.012 0.000 0.651 380 V HN 0.723 nan 8.190 nan 0.000 0.449 381 C N -0.828 118.444 119.300 -0.047 0.000 2.429 381 C HA -0.131 4.327 4.460 -0.004 0.000 0.277 381 C C 3.258 178.136 174.990 -0.186 0.000 1.262 381 C CA 1.463 60.451 59.018 -0.050 0.000 1.733 381 C CB -0.961 26.815 27.740 0.060 0.000 2.010 381 C HN 0.648 nan 8.230 nan 0.000 0.483 382 S N 0.499 115.948 115.700 -0.419 0.000 2.368 382 S HA -0.141 4.327 4.470 -0.004 0.000 0.225 382 S C 1.921 176.473 174.600 -0.081 0.000 1.030 382 S CA 2.110 59.982 58.200 -0.546 0.000 0.999 382 S CB -0.196 62.633 63.200 -0.620 0.000 0.844 382 S HN 0.643 nan 8.310 nan 0.000 0.459 383 S N 0.554 116.213 115.700 -0.068 0.000 2.501 383 S HA 0.363 4.831 4.470 -0.004 0.000 0.220 383 S C 1.953 176.546 174.600 -0.012 0.000 0.997 383 S CA 0.517 58.717 58.200 -0.000 0.000 0.919 383 S CB -0.066 63.124 63.200 -0.016 0.000 0.778 383 S HN 0.646 nan 8.310 nan 0.000 0.523 384 A N 1.138 123.933 122.820 -0.041 0.000 1.897 384 A HA 0.039 4.357 4.320 -0.004 0.000 0.215 384 A C 2.177 179.721 177.584 -0.068 0.000 1.181 384 A CA 1.090 53.098 52.037 -0.048 0.000 0.620 384 A CB -0.652 18.323 19.000 -0.042 0.000 0.821 384 A HN 0.335 nan 8.150 nan 0.000 0.443 385 V N 1.121 120.976 119.914 -0.098 0.000 2.453 385 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 385 V C 2.426 178.385 176.094 -0.225 0.000 1.048 385 V CA 1.909 64.076 62.300 -0.222 0.000 1.049 385 V CB -1.013 30.610 31.823 -0.332 0.000 0.672 385 V HN 0.735 nan 8.190 nan 0.000 0.457 386 N N 0.265 118.926 118.700 -0.065 0.000 2.137 386 N HA -0.202 4.536 4.740 -0.004 0.000 0.190 386 N C 1.948 177.528 175.510 0.117 0.000 1.017 386 N CA 1.894 55.046 53.050 0.170 0.000 0.859 386 N CB 0.034 38.679 38.487 0.263 0.000 1.002 386 N HN 0.440 nan 8.380 nan 0.000 0.428 387 S N 0.025 115.741 115.700 0.028 0.000 2.368 387 S HA -0.064 4.403 4.470 -0.004 0.000 0.225 387 S C 2.116 176.696 174.600 -0.033 0.000 1.030 387 S CA 0.807 59.000 58.200 -0.011 0.000 0.999 387 S CB -0.158 63.014 63.200 -0.046 0.000 0.844 387 S HN 0.189 nan 8.310 nan 0.000 0.459 388 V N 0.498 120.365 119.914 -0.079 0.000 2.255 388 V HA -0.223 3.895 4.120 -0.004 0.000 0.247 388 V C 1.907 177.902 176.094 -0.166 0.000 1.051 388 V CA 1.802 64.002 62.300 -0.166 0.000 1.018 388 V CB -0.890 30.755 31.823 -0.298 0.000 0.641 388 V HN 0.503 nan 8.190 nan 0.000 0.445 389 Y N 0.421 120.702 120.300 -0.032 0.000 2.293 389 Y HA -0.129 4.419 4.550 -0.004 0.000 0.291 389 Y C 2.552 178.468 175.900 0.028 0.000 1.137 389 Y CA 1.466 59.588 58.100 0.036 0.000 1.202 389 Y CB -0.219 38.344 38.460 0.171 0.000 0.990 389 Y HN 0.347 nan 8.280 nan 0.000 0.537 390 E N -1.518 118.778 120.200 0.159 0.000 2.170 390 E HA -0.111 4.237 4.350 -0.004 0.000 0.191 390 E C 1.796 178.411 176.600 0.025 0.000 0.981 390 E CA 1.312 57.764 56.400 0.087 0.000 0.830 390 E CB -0.032 29.710 29.700 0.071 0.000 0.775 390 E HN 0.165 nan 8.360 nan 0.000 0.470 391 T N -0.609 113.940 114.554 -0.009 0.000 3.040 391 T HA 0.061 4.409 4.350 -0.004 0.000 0.250 391 T C 0.069 174.789 174.700 0.033 0.000 1.058 391 T CA 0.014 62.088 62.100 -0.043 0.000 0.988 391 T CB 0.063 68.828 68.868 -0.171 0.000 0.993 391 T HN 0.031 nan 8.240 nan 0.000 0.519 392 K N 0.906 121.315 120.400 0.016 0.000 3.096 392 K HA -0.146 4.171 4.320 -0.004 0.000 0.266 392 K C 0.099 176.714 176.600 0.024 0.000 1.043 392 K CA 0.073 56.368 56.287 0.013 0.000 0.758 392 K CB -1.691 30.835 32.500 0.043 0.000 1.260 392 K HN 0.494 nan 8.250 nan 0.000 0.481 393 A N 0.989 123.809 122.820 -0.000 0.000 2.483 393 A HA 0.047 4.365 4.320 -0.004 0.000 0.238 393 A C 0.975 178.540 177.584 -0.031 0.000 1.070 393 A CA 0.307 52.357 52.037 0.022 0.000 0.770 393 A CB 0.308 19.304 19.000 -0.006 0.000 1.008 393 A HN 0.377 nan 8.150 nan 0.000 0.497 394 K N 0.348 120.744 120.400 -0.007 0.000 2.358 394 K HA 0.407 4.725 4.320 -0.004 0.000 0.197 394 K C 0.120 176.675 176.600 -0.075 0.000 1.025 394 K CA 0.854 57.123 56.287 -0.030 0.000 1.104 394 K CB 0.456 32.965 32.500 0.015 0.000 0.855 394 K HN 0.809 nan 8.250 nan 0.000 0.531 395 A N 0.866 123.647 122.820 -0.065 0.000 2.608 395 A HA 0.646 4.964 4.320 -0.004 0.000 0.292 395 A C -1.726 175.823 177.584 -0.059 0.000 1.066 395 A CA -0.700 51.283 52.037 -0.090 0.000 0.676 395 A CB 1.392 20.395 19.000 0.005 0.000 1.277 395 A HN 0.075 nan 8.150 nan 0.000 0.413 396 M N 1.122 120.680 119.600 -0.071 0.000 2.530 396 M HA 0.638 5.116 4.480 -0.004 0.000 0.307 396 M C -1.661 174.637 176.300 -0.005 0.000 1.161 396 M CA -0.761 54.516 55.300 -0.039 0.000 0.903 396 M CB 2.317 34.880 32.600 -0.062 0.000 1.711 396 M HN 0.493 nan 8.290 nan 0.000 0.451 397 V N 3.948 123.873 119.914 0.017 0.000 2.483 397 V HA 0.602 4.720 4.120 -0.004 0.000 0.297 397 V C -0.823 175.297 176.094 0.042 0.000 1.027 397 V CA -0.760 61.560 62.300 0.034 0.000 0.855 397 V CB 1.792 33.645 31.823 0.051 0.000 0.995 397 V HN 0.675 nan 8.190 nan 0.000 0.424 398 V N 3.572 123.505 119.914 0.031 0.000 2.680 398 V HA 0.659 4.776 4.120 -0.004 0.000 0.309 398 V C -0.539 175.572 176.094 0.028 0.000 1.052 398 V CA -0.902 61.424 62.300 0.044 0.000 0.908 398 V CB 1.943 33.789 31.823 0.038 0.000 1.001 398 V HN 0.628 nan 8.190 nan 0.000 0.431 399 L N 3.332 124.580 121.223 0.042 0.000 2.264 399 L HA 0.668 5.006 4.340 -0.004 0.000 0.289 399 L C 0.246 177.129 176.870 0.021 0.000 1.044 399 L CA 0.114 54.953 54.840 -0.002 0.000 0.807 399 L CB 1.437 43.470 42.059 -0.043 0.000 1.192 399 L HN 0.877 nan 8.230 nan 0.000 0.425 400 S N 2.065 117.775 115.700 0.017 0.000 2.736 400 S HA 0.347 4.815 4.470 -0.004 0.000 0.285 400 S C 0.294 174.920 174.600 0.042 0.000 1.163 400 S CA -0.689 57.532 58.200 0.036 0.000 1.025 400 S CB 1.125 64.349 63.200 0.040 0.000 1.030 400 S HN 0.718 nan 8.310 nan 0.000 0.486 401 N N 1.457 120.185 118.700 0.047 0.000 2.220 401 N HA 0.040 4.778 4.740 -0.004 0.000 0.182 401 N C 0.580 176.127 175.510 0.062 0.000 1.023 401 N CA 0.824 53.909 53.050 0.059 0.000 0.856 401 N CB 0.091 38.611 38.487 0.056 0.000 0.997 401 N HN 0.679 nan 8.380 nan 0.000 0.429 402 T N -2.597 111.989 114.554 0.054 0.000 2.943 402 T HA 0.444 4.792 4.350 -0.004 0.000 0.284 402 T C 1.283 176.012 174.700 0.049 0.000 1.015 402 T CA -0.809 61.320 62.100 0.049 0.000 1.042 402 T CB 1.680 70.575 68.868 0.045 0.000 1.055 402 T HN 0.141 nan 8.240 nan 0.000 0.500 403 G N 0.108 108.935 108.800 0.045 0.000 2.653 403 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.212 403 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.212 403 G C 1.479 176.408 174.900 0.049 0.000 1.138 403 G CA -0.207 44.920 45.100 0.045 0.000 0.782 403 G HN 0.706 nan 8.290 nan 0.000 0.535 404 R N 0.416 120.948 120.500 0.052 0.000 2.091 404 R HA -0.086 4.252 4.340 -0.004 0.000 0.238 404 R C 2.713 179.055 176.300 0.069 0.000 1.136 404 R CA 1.544 57.679 56.100 0.058 0.000 0.959 404 R CB -0.443 29.893 30.300 0.059 0.000 0.856 404 R HN 0.346 nan 8.270 nan 0.000 0.437 405 S N 0.475 116.218 115.700 0.072 0.000 2.355 405 S HA -0.088 4.379 4.470 -0.004 0.000 0.222 405 S C 2.043 176.688 174.600 0.074 0.000 1.031 405 S CA 1.164 59.412 58.200 0.079 0.000 0.993 405 S CB -0.116 63.130 63.200 0.075 0.000 0.859 405 S HN 0.480 nan 8.310 nan 0.000 0.453 406 A N 1.824 124.680 122.820 0.060 0.000 1.902 406 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 406 A C 2.108 179.729 177.584 0.062 0.000 1.181 406 A CA 1.247 53.316 52.037 0.053 0.000 0.623 406 A CB -0.451 18.572 19.000 0.038 0.000 0.818 406 A HN 0.401 nan 8.150 nan 0.000 0.443 407 R N -1.416 119.120 120.500 0.062 0.000 2.148 407 R HA -0.030 4.308 4.340 -0.004 0.000 0.227 407 R C 1.830 178.177 176.300 0.079 0.000 1.103 407 R CA 1.123 57.260 56.100 0.061 0.000 0.983 407 R CB -0.345 29.985 30.300 0.051 0.000 0.874 407 R HN 0.452 nan 8.270 nan 0.000 0.451 408 L N 0.192 121.476 121.223 0.102 0.000 2.313 408 L HA -0.043 4.295 4.340 -0.004 0.000 0.214 408 L C 1.784 178.799 176.870 0.242 0.000 1.119 408 L CA 1.114 56.047 54.840 0.155 0.000 0.809 408 L CB 0.319 42.468 42.059 0.151 0.000 0.933 408 L HN -0.114 nan 8.230 nan 0.000 0.449 409 V N -0.948 119.072 119.914 0.177 0.000 2.500 409 V HA -0.034 4.084 4.120 -0.004 0.000 0.243 409 V C 2.586 178.789 176.094 0.181 0.000 1.039 409 V CA 1.155 63.566 62.300 0.185 0.000 1.053 409 V CB -0.817 31.065 31.823 0.098 0.000 0.695 409 V HN 0.458 nan 8.190 nan 0.000 0.463 410 A N 0.063 122.955 122.820 0.120 0.000 2.019 410 A HA -0.244 4.074 4.320 -0.004 0.000 0.219 410 A C 2.275 179.918 177.584 0.100 0.000 1.164 410 A CA 2.013 54.107 52.037 0.095 0.000 0.644 410 A CB -0.500 18.538 19.000 0.064 0.000 0.805 410 A HN 0.522 nan 8.150 nan 0.000 0.449 411 K N -1.378 119.071 120.400 0.082 0.000 2.113 411 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 411 K C 1.010 177.546 176.600 -0.106 0.000 1.047 411 K CA 1.872 58.131 56.287 -0.048 0.000 0.928 411 K CB -0.298 32.117 32.500 -0.141 0.000 0.716 411 K HN 0.582 nan 8.250 nan 0.000 0.446 412 Y N 0.761 121.182 120.300 0.201 0.000 2.461 412 Y HA 0.210 4.758 4.550 -0.004 0.000 0.277 412 Y C -0.220 175.890 175.900 0.349 0.000 1.182 412 Y CA -0.209 58.093 58.100 0.337 0.000 1.276 412 Y CB 0.454 39.153 38.460 0.399 0.000 1.087 412 Y HN -0.045 nan 8.280 nan 0.000 0.519 413 R N 0.025 120.710 120.500 0.308 0.000 3.079 413 R HA -0.153 4.185 4.340 -0.004 0.000 0.254 413 R C -3.015 173.451 176.300 0.278 0.000 0.900 413 R CA 0.201 56.453 56.100 0.252 0.000 0.641 413 R CB -1.863 28.609 30.300 0.287 0.000 1.307 413 R HN 0.271 nan 8.270 nan 0.000 0.477 414 P HA 0.049 nan 4.420 nan 0.000 0.276 414 P C 0.219 177.514 177.300 -0.009 0.000 1.252 414 P CA -0.337 62.761 63.100 -0.002 0.000 0.802 414 P CB 0.461 32.082 31.700 -0.131 0.000 1.035 415 N N -0.281 118.279 118.700 -0.234 0.000 2.346 415 N HA 0.081 4.819 4.740 -0.004 0.000 0.225 415 N C -0.102 175.400 175.510 -0.013 0.000 1.144 415 N CA -0.473 52.553 53.050 -0.039 0.000 0.837 415 N CB -1.272 37.193 38.487 -0.036 0.000 1.069 415 N HN 0.450 nan 8.380 nan 0.000 0.487 416 C N -2.845 116.383 119.300 -0.119 0.000 3.090 416 C HA 0.757 5.214 4.460 -0.004 0.000 0.305 416 C C -3.003 171.648 174.990 -0.565 0.000 1.292 416 C CA -2.093 56.743 59.018 -0.303 0.000 1.482 416 C CB 1.590 29.176 27.740 -0.257 0.000 1.897 416 C HN 0.023 nan 8.230 nan 0.000 0.469 417 P HA 0.371 nan 4.420 nan 0.000 0.269 417 P C -0.817 176.228 177.300 -0.426 0.000 1.209 417 P CA 0.255 62.772 63.100 -0.971 0.000 0.776 417 P CB 0.271 31.136 31.700 -1.392 0.000 0.876 418 I N 2.042 122.466 120.570 -0.243 0.000 2.330 418 I HA 0.203 4.371 4.170 -0.004 0.000 0.289 418 I C -0.360 175.726 176.117 -0.053 0.000 1.001 418 I CA -0.850 60.387 61.300 -0.106 0.000 1.193 418 I CB 1.420 39.391 38.000 -0.049 0.000 1.345 418 I HN -0.044 nan 8.210 nan 0.000 0.461 419 V N 5.932 125.836 119.914 -0.017 0.000 2.364 419 V HA 0.182 4.300 4.120 -0.004 0.000 0.272 419 V C -0.126 175.947 176.094 -0.036 0.000 1.036 419 V CA -0.513 61.784 62.300 -0.004 0.000 0.880 419 V CB 1.391 33.280 31.823 0.110 0.000 0.991 419 V HN 0.866 nan 8.190 nan 0.000 0.460 420 C N 7.103 126.356 119.300 -0.078 0.000 2.271 420 C HA 0.643 5.100 4.460 -0.004 0.000 0.323 420 C C 0.040 174.995 174.990 -0.059 0.000 1.245 420 C CA -0.459 58.532 59.018 -0.046 0.000 1.548 420 C CB -0.074 27.653 27.740 -0.022 0.000 2.214 420 C HN 0.697 nan 8.230 nan 0.000 0.477 421 V N 6.679 126.568 119.914 -0.042 0.000 2.372 421 V HA 0.391 4.508 4.120 -0.004 0.000 0.261 421 V C 0.747 176.832 176.094 -0.014 0.000 1.055 421 V CA 0.248 62.525 62.300 -0.038 0.000 0.930 421 V CB 0.733 32.510 31.823 -0.077 0.000 1.031 421 V HN 0.939 nan 8.190 nan 0.000 0.479 422 T N 2.542 117.123 114.554 0.044 0.000 2.885 422 T HA 0.387 4.735 4.350 -0.004 0.000 0.285 422 T C 1.132 175.913 174.700 0.135 0.000 1.019 422 T CA 0.222 62.373 62.100 0.086 0.000 1.010 422 T CB 1.738 70.669 68.868 0.106 0.000 1.022 422 T HN 0.855 nan 8.240 nan 0.000 0.466 423 T N 1.668 116.299 114.554 0.127 0.000 3.067 423 T HA 0.284 4.632 4.350 -0.004 0.000 0.257 423 T C 0.846 175.719 174.700 0.290 0.000 1.105 423 T CA 0.062 62.244 62.100 0.137 0.000 1.104 423 T CB 0.045 68.988 68.868 0.125 0.000 0.925 423 T HN 0.326 nan 8.240 nan 0.000 0.498 424 R N 0.807 121.468 120.500 0.269 0.000 2.265 424 R HA 0.527 4.865 4.340 -0.004 0.000 0.319 424 R C 0.723 177.157 176.300 0.223 0.000 1.006 424 R CA -0.829 55.413 56.100 0.237 0.000 0.880 424 R CB 0.964 31.337 30.300 0.122 0.000 1.077 424 R HN 0.057 nan 8.270 nan 0.000 0.454 425 L N 2.759 124.013 121.223 0.052 0.000 2.291 425 L HA -0.044 4.294 4.340 -0.004 0.000 0.214 425 L C 1.796 178.592 176.870 -0.123 0.000 1.120 425 L CA 1.714 56.393 54.840 -0.269 0.000 0.799 425 L CB -0.265 41.440 42.059 -0.589 0.000 0.925 425 L HN 0.734 nan 8.230 nan 0.000 0.446 426 Q N -1.643 118.126 119.800 -0.051 0.000 2.123 426 Q HA -0.151 4.187 4.340 -0.004 0.000 0.199 426 Q C 1.778 177.773 176.000 -0.007 0.000 0.966 426 Q CA 1.725 57.508 55.803 -0.035 0.000 0.845 426 Q CB 0.090 28.814 28.738 -0.024 0.000 0.907 426 Q HN 0.448 nan 8.270 nan 0.000 0.439 427 T N -0.231 114.337 114.554 0.023 0.000 2.881 427 T HA -0.157 4.191 4.350 -0.004 0.000 0.270 427 T C 1.814 176.532 174.700 0.030 0.000 1.068 427 T CA 1.049 63.170 62.100 0.036 0.000 1.131 427 T CB -0.362 68.542 68.868 0.059 0.000 0.871 427 T HN 0.408 nan 8.240 nan 0.000 0.479 428 C N 1.393 120.710 119.300 0.027 0.000 2.432 428 C HA -0.038 4.420 4.460 -0.004 0.000 0.277 428 C C 2.854 177.846 174.990 0.002 0.000 1.249 428 C CA 0.579 59.605 59.018 0.014 0.000 1.725 428 C CB -0.855 26.885 27.740 -0.000 0.000 2.028 428 C HN 0.561 nan 8.230 nan 0.000 0.477 429 R N 0.041 120.534 120.500 -0.012 0.000 2.119 429 R HA -0.077 4.261 4.340 -0.004 0.000 0.222 429 R C 2.201 178.502 176.300 0.003 0.000 1.088 429 R CA 0.937 57.031 56.100 -0.011 0.000 0.984 429 R CB -0.322 29.960 30.300 -0.031 0.000 0.884 429 R HN 0.663 nan 8.270 nan 0.000 0.447 430 Q N 0.468 120.270 119.800 0.005 0.000 2.245 430 Q HA 0.020 4.358 4.340 -0.004 0.000 0.201 430 Q C 1.695 177.713 176.000 0.030 0.000 0.955 430 Q CA 0.707 56.518 55.803 0.014 0.000 0.870 430 Q CB 0.208 28.953 28.738 0.011 0.000 0.945 430 Q HN 0.324 nan 8.270 nan 0.000 0.461 431 L N 0.973 122.213 121.223 0.029 0.000 2.610 431 L HA -0.030 4.308 4.340 -0.004 0.000 0.232 431 L C 0.937 177.830 176.870 0.040 0.000 1.149 431 L CA -0.138 54.723 54.840 0.034 0.000 0.872 431 L CB -0.080 41.996 42.059 0.028 0.000 0.992 431 L HN 0.153 nan 8.230 nan 0.000 0.447 432 N N 0.639 119.364 118.700 0.042 0.000 2.550 432 N HA -0.062 4.676 4.740 -0.004 0.000 0.186 432 N C 1.512 177.061 175.510 0.064 0.000 1.110 432 N CA 0.845 53.926 53.050 0.052 0.000 0.912 432 N CB 0.049 38.565 38.487 0.049 0.000 0.968 432 N HN 0.544 nan 8.380 nan 0.000 0.448 433 I N -4.078 116.533 120.570 0.068 0.000 4.018 433 I HA 0.260 4.427 4.170 -0.004 0.000 0.337 433 I C -0.251 175.899 176.117 0.054 0.000 1.327 433 I CA -0.056 61.289 61.300 0.076 0.000 1.100 433 I CB 0.179 38.245 38.000 0.112 0.000 1.025 433 I HN -0.302 nan 8.210 nan 0.000 0.396 434 T N 2.870 117.453 114.554 0.049 0.000 2.767 434 T HA 0.162 4.510 4.350 -0.004 0.000 0.284 434 T C -0.189 174.535 174.700 0.040 0.000 0.973 434 T CA -0.234 61.891 62.100 0.042 0.000 0.996 434 T CB 1.345 70.238 68.868 0.042 0.000 0.927 434 T HN 0.250 nan 8.240 nan 0.000 0.456 435 Q N 1.994 121.813 119.800 0.032 0.000 2.311 435 Q HA 0.257 4.595 4.340 -0.004 0.000 0.272 435 Q C 1.137 177.166 176.000 0.049 0.000 1.012 435 Q CA 1.161 56.981 55.803 0.029 0.000 0.891 435 Q CB 0.420 29.158 28.738 0.001 0.000 1.201 435 Q HN 1.081 nan 8.270 nan 0.000 0.391 436 G N 2.834 111.680 108.800 0.076 0.000 2.199 436 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.254 436 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.254 436 G C -0.105 174.825 174.900 0.051 0.000 0.982 436 G CA 0.185 45.350 45.100 0.108 0.000 0.632 436 G HN 0.577 nan 8.290 nan 0.000 0.529 437 V N 0.773 120.715 119.914 0.045 0.000 2.481 437 V HA 0.623 4.741 4.120 -0.004 0.000 0.286 437 V C 0.119 176.234 176.094 0.035 0.000 1.042 437 V CA -0.372 61.942 62.300 0.024 0.000 0.928 437 V CB 1.674 33.512 31.823 0.024 0.000 0.986 437 V HN 0.362 nan 8.190 nan 0.000 0.462 438 E N 2.211 122.418 120.200 0.012 0.000 2.244 438 E HA 0.418 4.766 4.350 -0.004 0.000 0.260 438 E C -1.052 175.445 176.600 -0.173 0.000 0.884 438 E CA -0.391 56.007 56.400 -0.005 0.000 0.777 438 E CB 1.963 31.761 29.700 0.163 0.000 1.197 438 E HN 0.647 nan 8.360 nan 0.000 0.416 439 S N 1.423 117.035 115.700 -0.147 0.000 2.584 439 S HA 0.365 4.832 4.470 -0.004 0.000 0.273 439 S C -0.221 174.216 174.600 -0.271 0.000 1.311 439 S CA -0.624 57.485 58.200 -0.151 0.000 1.034 439 S CB 1.085 64.262 63.200 -0.038 0.000 0.939 439 S HN 0.239 nan 8.310 nan 0.000 0.513 440 V N 3.593 123.389 119.914 -0.198 0.000 2.487 440 V HA 0.365 4.483 4.120 -0.004 0.000 0.298 440 V C -0.741 175.404 176.094 0.084 0.000 1.028 440 V CA -0.771 61.454 62.300 -0.126 0.000 0.860 440 V CB 1.257 32.976 31.823 -0.174 0.000 0.991 440 V HN 0.821 nan 8.190 nan 0.000 0.427 441 F N 6.014 125.959 119.950 -0.009 0.000 2.444 441 F HA 0.494 5.019 4.527 -0.004 0.000 0.360 441 F C -0.526 175.328 175.800 0.091 0.000 1.106 441 F CA -1.126 56.894 58.000 0.034 0.000 1.170 441 F CB 0.559 39.562 39.000 0.005 0.000 1.113 441 F HN 0.446 nan 8.300 nan 0.000 0.521 442 F N 6.809 126.393 119.950 -0.609 0.000 2.334 442 F HA 0.236 4.760 4.527 -0.004 0.000 0.367 442 F C 0.188 175.388 175.800 -1.000 0.000 1.115 442 F CA -0.832 56.811 58.000 -0.595 0.000 1.116 442 F CB 0.116 38.940 39.000 -0.294 0.000 1.230 442 F HN 0.375 nan 8.300 nan 0.000 0.484 443 D N 5.311 124.936 120.400 -1.292 0.000 2.357 443 D HA 0.097 4.734 4.640 -0.004 0.000 0.265 443 D C 1.022 176.927 176.300 -0.658 0.000 1.334 443 D CA 0.407 53.847 54.000 -0.934 0.000 0.984 443 D CB 1.195 41.705 40.800 -0.484 0.000 1.077 443 D HN 0.731 nan 8.370 nan 0.000 0.514 444 A N 4.105 126.706 122.820 -0.366 0.000 2.015 444 A HA -0.154 4.164 4.320 -0.004 0.000 0.219 444 A C 1.825 179.233 177.584 -0.293 0.000 1.163 444 A CA 0.908 52.825 52.037 -0.201 0.000 0.646 444 A CB 0.069 19.041 19.000 -0.046 0.000 0.806 444 A HN 0.507 nan 8.150 nan 0.000 0.448 445 D N 0.323 120.594 120.400 -0.215 0.000 2.084 445 D HA -0.161 4.477 4.640 -0.004 0.000 0.196 445 D C 1.988 178.181 176.300 -0.180 0.000 0.985 445 D CA 1.895 55.793 54.000 -0.171 0.000 0.826 445 D CB -0.190 40.565 40.800 -0.075 0.000 0.978 445 D HN 0.786 nan 8.370 nan 0.000 0.456 446 K N 0.203 120.488 120.400 -0.192 0.000 2.314 446 K HA 0.092 4.410 4.320 -0.004 0.000 0.198 446 K C 2.044 178.511 176.600 -0.222 0.000 1.045 446 K CA 0.411 56.593 56.287 -0.175 0.000 0.988 446 K CB 0.094 32.507 32.500 -0.145 0.000 0.783 446 K HN 0.123 nan 8.250 nan 0.000 0.484 447 L N 0.207 121.236 121.223 -0.323 0.000 2.425 447 L HA 0.319 4.657 4.340 -0.004 0.000 0.215 447 L C 0.728 177.475 176.870 -0.205 0.000 1.065 447 L CA 0.273 54.900 54.840 -0.354 0.000 0.842 447 L CB 0.513 42.143 42.059 -0.715 0.000 1.033 447 L HN 0.472 nan 8.230 nan 0.000 0.474 448 G N -1.498 107.199 108.800 -0.171 0.000 2.406 448 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.680 448 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.680 448 G C -0.345 174.551 174.900 -0.008 0.000 1.338 448 G CA -0.737 44.310 45.100 -0.089 0.000 0.941 448 G HN 0.030 nan 8.290 nan 0.000 0.633 449 H N 0.161 119.288 119.070 0.094 0.000 2.547 449 H HA 0.050 4.604 4.556 -0.004 0.000 0.272 449 H C 1.345 176.709 175.328 0.060 0.000 0.989 449 H CA 1.444 57.540 56.048 0.081 0.000 1.214 449 H CB 0.270 30.057 29.762 0.042 0.000 1.389 449 H HN 0.735 nan 8.280 nan 0.000 0.577 450 D N 2.009 122.512 120.400 0.172 0.000 2.705 450 D HA -0.148 4.490 4.640 -0.004 0.000 0.240 450 D C -0.301 176.017 176.300 0.030 0.000 1.137 450 D CA 0.310 54.365 54.000 0.092 0.000 0.677 450 D CB -0.869 39.880 40.800 -0.085 0.000 1.049 450 D HN 0.573 nan 8.370 nan 0.000 0.427 451 E N 0.165 120.403 120.200 0.063 0.000 2.104 451 E HA 0.426 4.773 4.350 -0.004 0.000 0.278 451 E C 1.335 177.943 176.600 0.013 0.000 1.127 451 E CA 0.112 56.529 56.400 0.028 0.000 0.897 451 E CB 0.861 30.584 29.700 0.037 0.000 1.043 451 E HN 0.491 nan 8.360 nan 0.000 0.410 452 G N 3.547 112.336 108.800 -0.018 0.000 2.624 452 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.190 452 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.190 452 G C 0.565 175.399 174.900 -0.110 0.000 1.008 452 G CA -0.134 44.942 45.100 -0.040 0.000 0.731 452 G HN 0.334 nan 8.290 nan 0.000 0.478 453 K N -0.385 119.911 120.400 -0.173 0.000 3.572 453 K HA -0.282 4.036 4.320 -0.004 0.000 0.306 453 K C 1.379 177.780 176.600 -0.333 0.000 1.286 453 K CA 2.309 58.395 56.287 -0.336 0.000 1.010 453 K CB -1.570 30.565 32.500 -0.609 0.000 1.268 453 K HN 0.641 nan 8.250 nan 0.000 0.438 454 E N 0.681 120.713 120.200 -0.281 0.000 2.058 454 E HA -0.158 4.190 4.350 -0.004 0.000 0.194 454 E C 1.816 178.242 176.600 -0.289 0.000 0.997 454 E CA 1.948 58.169 56.400 -0.299 0.000 0.801 454 E CB -0.472 29.000 29.700 -0.380 0.000 0.746 454 E HN 0.709 nan 8.360 nan 0.000 0.450 455 H N -0.213 118.777 119.070 -0.134 0.000 2.457 455 H HA 0.140 4.694 4.556 -0.004 0.000 0.294 455 H C 1.924 177.120 175.328 -0.220 0.000 1.064 455 H CA 1.038 57.035 56.048 -0.086 0.000 1.330 455 H CB 0.144 29.935 29.762 0.048 0.000 1.395 455 H HN -0.013 nan 8.280 nan 0.000 0.541 456 R N -0.090 120.175 120.500 -0.390 0.000 2.100 456 R HA -0.022 4.316 4.340 -0.004 0.000 0.220 456 R C 2.129 178.300 176.300 -0.214 0.000 1.091 456 R CA 0.796 56.592 56.100 -0.507 0.000 0.986 456 R CB 0.068 29.960 30.300 -0.679 0.000 0.888 456 R HN 0.130 nan 8.270 nan 0.000 0.444 457 V N 1.140 120.941 119.914 -0.187 0.000 2.407 457 V HA -0.221 3.896 4.120 -0.004 0.000 0.248 457 V C 2.410 178.492 176.094 -0.019 0.000 1.055 457 V CA 1.957 64.207 62.300 -0.083 0.000 1.049 457 V CB -0.649 31.133 31.823 -0.068 0.000 0.662 457 V HN 0.372 nan 8.190 nan 0.000 0.455 458 A N 0.093 122.902 122.820 -0.019 0.000 1.933 458 A HA -0.102 4.215 4.320 -0.004 0.000 0.218 458 A C 2.389 180.015 177.584 0.071 0.000 1.175 458 A CA 2.022 54.078 52.037 0.031 0.000 0.628 458 A CB -0.649 18.378 19.000 0.045 0.000 0.814 458 A HN 0.574 nan 8.150 nan 0.000 0.444 459 A N -0.676 122.193 122.820 0.082 0.000 1.968 459 A HA 0.229 4.547 4.320 -0.004 0.000 0.217 459 A C 2.302 179.962 177.584 0.126 0.000 1.169 459 A CA 1.651 53.766 52.037 0.130 0.000 0.638 459 A CB -1.078 18.039 19.000 0.195 0.000 0.812 459 A HN 0.633 nan 8.150 nan 0.000 0.446 460 G N -0.414 108.434 108.800 0.081 0.000 2.404 460 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.214 460 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.214 460 G C 1.492 176.493 174.900 0.168 0.000 1.189 460 G CA 1.161 46.324 45.100 0.104 0.000 0.789 460 G HN 0.270 nan 8.290 nan 0.000 0.533 461 V N 1.237 121.220 119.914 0.116 0.000 2.332 461 V HA -0.194 3.924 4.120 -0.004 0.000 0.248 461 V C 2.638 178.798 176.094 0.110 0.000 1.055 461 V CA 2.384 64.748 62.300 0.106 0.000 1.038 461 V CB -0.454 31.409 31.823 0.066 0.000 0.651 461 V HN 0.581 nan 8.190 nan 0.000 0.450 462 E N 0.484 120.751 120.200 0.112 0.000 2.086 462 E HA -0.320 4.028 4.350 -0.004 0.000 0.200 462 E C 1.950 178.621 176.600 0.120 0.000 1.012 462 E CA 2.322 58.783 56.400 0.102 0.000 0.812 462 E CB -0.528 29.240 29.700 0.113 0.000 0.743 462 E HN 0.554 nan 8.360 nan 0.000 0.453 463 F N 0.457 120.429 119.950 0.038 0.000 2.113 463 F HA -0.050 4.475 4.527 -0.004 0.000 0.297 463 F C 2.124 177.939 175.800 0.025 0.000 1.103 463 F CA 1.759 59.781 58.000 0.038 0.000 1.248 463 F CB -0.688 38.355 39.000 0.072 0.000 0.999 463 F HN 0.152 nan 8.300 nan 0.000 0.475 464 A N 0.442 123.383 122.820 0.201 0.000 1.902 464 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 464 A C 2.304 179.851 177.584 -0.061 0.000 1.181 464 A CA 1.574 53.706 52.037 0.158 0.000 0.623 464 A CB -0.647 18.504 19.000 0.251 0.000 0.818 464 A HN 0.294 nan 8.150 nan 0.000 0.443 465 K N 0.392 120.767 120.400 -0.042 0.000 2.025 465 K HA -0.114 4.203 4.320 -0.004 0.000 0.207 465 K C 2.480 178.985 176.600 -0.159 0.000 1.049 465 K CA 1.673 57.914 56.287 -0.076 0.000 0.933 465 K CB -0.534 31.948 32.500 -0.031 0.000 0.714 465 K HN 0.677 nan 8.250 nan 0.000 0.438 466 S N 0.696 116.280 115.700 -0.194 0.000 2.399 466 S HA -0.046 4.421 4.470 -0.004 0.000 0.231 466 S C 1.611 176.001 174.600 -0.351 0.000 1.022 466 S CA 0.893 58.957 58.200 -0.227 0.000 0.983 466 S CB 0.030 63.114 63.200 -0.193 0.000 0.803 466 S HN 0.046 nan 8.310 nan 0.000 0.480 467 K N 0.836 120.892 120.400 -0.574 0.000 2.404 467 K HA 0.266 4.584 4.320 -0.004 0.000 0.194 467 K C 1.355 177.515 176.600 -0.733 0.000 1.023 467 K CA 0.559 56.372 56.287 -0.789 0.000 1.094 467 K CB -0.202 31.509 32.500 -1.316 0.000 0.841 467 K HN 0.615 nan 8.250 nan 0.000 0.523 468 G N 1.060 109.591 108.800 -0.449 0.000 2.159 468 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.256 468 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.256 468 G C 0.670 175.502 174.900 -0.112 0.000 0.977 468 G CA 0.440 45.398 45.100 -0.236 0.000 0.652 468 G HN 0.215 nan 8.290 nan 0.000 0.531 469 Y N 0.123 120.379 120.300 -0.074 0.000 2.163 469 Y HA 0.221 4.768 4.550 -0.004 0.000 0.288 469 Y C 2.051 177.923 175.900 -0.047 0.000 1.136 469 Y CA 0.949 59.012 58.100 -0.061 0.000 1.147 469 Y CB -0.765 37.645 38.460 -0.082 0.000 0.987 469 Y HN 0.681 nan 8.280 nan 0.000 0.509 470 V N -1.418 118.558 119.914 0.102 0.000 2.715 470 V HA 0.677 4.795 4.120 -0.004 0.000 0.310 470 V C -0.657 175.437 176.094 0.000 0.000 1.054 470 V CA -1.289 61.036 62.300 0.043 0.000 0.928 470 V CB 1.991 33.839 31.823 0.042 0.000 1.007 470 V HN -0.046 nan 8.190 nan 0.000 0.437 471 Q N 0.573 120.366 119.800 -0.013 0.000 2.385 471 Q HA 0.584 4.922 4.340 -0.004 0.000 0.262 471 Q C -0.066 175.912 176.000 -0.037 0.000 1.050 471 Q CA -0.545 55.242 55.803 -0.027 0.000 0.903 471 Q CB 1.337 30.059 28.738 -0.028 0.000 1.325 471 Q HN 0.922 nan 8.270 nan 0.000 0.485 472 T N 0.638 115.168 114.554 -0.040 0.000 2.902 472 T HA 0.346 4.693 4.350 -0.004 0.000 0.301 472 T C 0.960 175.617 174.700 -0.072 0.000 1.012 472 T CA 1.093 63.165 62.100 -0.047 0.000 1.151 472 T CB -0.037 68.808 68.868 -0.039 0.000 0.946 472 T HN 0.836 nan 8.240 nan 0.000 0.542 473 G N 2.907 111.648 108.800 -0.098 0.000 2.176 473 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.253 473 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.253 473 G C -0.055 174.686 174.900 -0.265 0.000 0.979 473 G CA -0.176 44.828 45.100 -0.161 0.000 0.641 473 G HN 0.680 nan 8.290 nan 0.000 0.530 474 D N -0.343 119.942 120.400 -0.192 0.000 2.358 474 D HA 0.522 5.160 4.640 -0.004 0.000 0.244 474 D C 0.351 176.510 176.300 -0.236 0.000 1.163 474 D CA 0.078 53.959 54.000 -0.198 0.000 0.945 474 D CB 0.320 41.080 40.800 -0.067 0.000 1.152 474 D HN 0.146 nan 8.370 nan 0.000 0.451 475 Y N -0.229 120.068 120.300 -0.005 0.000 2.320 475 Y HA 0.349 4.897 4.550 -0.004 0.000 0.324 475 Y C 0.399 176.292 175.900 -0.012 0.000 1.190 475 Y CA -0.814 57.281 58.100 -0.008 0.000 1.215 475 Y CB 1.366 39.819 38.460 -0.013 0.000 1.221 475 Y HN 0.199 nan 8.280 nan 0.000 0.486 476 C N 3.208 122.618 119.300 0.182 0.000 2.535 476 C HA 0.763 5.220 4.460 -0.004 0.000 0.319 476 C C -1.059 173.967 174.990 0.060 0.000 1.171 476 C CA -0.692 58.379 59.018 0.088 0.000 1.394 476 C CB -0.084 27.699 27.740 0.071 0.000 1.990 476 C HN 0.607 nan 8.230 nan 0.000 0.466 477 V N 6.695 126.620 119.914 0.018 0.000 2.383 477 V HA 0.490 4.607 4.120 -0.004 0.000 0.275 477 V C -0.017 176.077 176.094 -0.000 0.000 1.036 477 V CA -0.176 62.120 62.300 -0.008 0.000 0.889 477 V CB 1.383 33.183 31.823 -0.039 0.000 0.985 477 V HN 0.719 nan 8.190 nan 0.000 0.459 478 V N 6.790 126.704 119.914 0.000 0.000 2.495 478 V HA 0.551 4.669 4.120 -0.004 0.000 0.298 478 V C -0.331 175.744 176.094 -0.033 0.000 1.031 478 V CA -0.492 61.824 62.300 0.025 0.000 0.871 478 V CB 1.877 33.748 31.823 0.080 0.000 0.988 478 V HN 0.694 nan 8.190 nan 0.000 0.432 479 I N 5.935 126.511 120.570 0.010 0.000 2.410 479 I HA 0.693 4.860 4.170 -0.004 0.000 0.286 479 I C -0.131 176.012 176.117 0.043 0.000 1.009 479 I CA -0.071 61.206 61.300 -0.038 0.000 1.111 479 I CB 1.156 39.157 38.000 0.002 0.000 1.262 479 I HN 1.025 nan 8.210 nan 0.000 0.443 480 H N 4.113 123.174 119.070 -0.014 0.000 3.150 480 H HA 0.872 5.426 4.556 -0.004 0.000 0.270 480 H C -1.113 174.192 175.328 -0.039 0.000 1.573 480 H CA -1.075 54.957 56.048 -0.026 0.000 1.195 480 H CB 0.665 30.403 29.762 -0.041 0.000 1.874 480 H HN 0.483 nan 8.280 nan 0.000 0.691 481 A N 0.421 123.319 122.820 0.130 0.000 2.269 481 A HA 0.465 4.783 4.320 -0.004 0.000 0.319 481 A C -0.315 177.301 177.584 0.054 0.000 1.110 481 A CA -0.073 51.962 52.037 -0.005 0.000 0.847 481 A CB 0.148 19.094 19.000 -0.090 0.000 1.161 481 A HN 0.809 nan 8.150 nan 0.000 0.497 482 D N -0.351 120.017 120.400 -0.053 0.000 2.356 482 D HA -0.021 4.617 4.640 -0.004 0.000 0.258 482 D C 0.661 176.934 176.300 -0.045 0.000 1.279 482 D CA 0.174 54.144 54.000 -0.051 0.000 1.016 482 D CB -0.198 40.493 40.800 -0.182 0.000 1.107 482 D HN 0.666 nan 8.370 nan 0.000 0.544 483 H N -1.458 117.608 119.070 -0.006 0.000 2.749 483 H HA 0.297 4.851 4.556 -0.004 0.000 0.306 483 H C 0.318 175.632 175.328 -0.023 0.000 1.091 483 H CA -0.106 55.935 56.048 -0.012 0.000 1.180 483 H CB 0.012 29.770 29.762 -0.008 0.000 1.349 483 H HN 0.309 nan 8.280 nan 0.000 0.570 484 K N 0.291 120.597 120.400 -0.156 0.000 2.824 484 K HA 0.089 4.406 4.320 -0.004 0.000 0.178 484 K C -0.195 176.327 176.600 -0.130 0.000 1.749 484 K CA 0.161 56.365 56.287 -0.138 0.000 1.342 484 K CB 1.096 33.472 32.500 -0.206 0.000 1.902 484 K HN 0.096 nan 8.250 nan 0.000 0.618 485 V N 4.827 124.635 119.914 -0.176 0.000 2.530 485 V HA 0.204 4.322 4.120 -0.004 0.000 0.282 485 V C -0.108 175.837 176.094 -0.249 0.000 1.048 485 V CA 0.021 62.175 62.300 -0.242 0.000 0.997 485 V CB 1.167 32.779 31.823 -0.351 0.000 0.987 485 V HN 0.057 nan 8.190 nan 0.000 0.477 486 K N 3.073 123.333 120.400 -0.234 0.000 2.270 486 K HA 0.690 5.008 4.320 -0.004 0.000 0.255 486 K C 0.819 177.319 176.600 -0.166 0.000 0.936 486 K CA 0.011 56.199 56.287 -0.165 0.000 0.809 486 K CB 1.673 34.125 32.500 -0.080 0.000 1.131 486 K HN 0.885 nan 8.250 nan 0.000 0.427 487 G N 1.509 110.252 108.800 -0.095 0.000 2.238 487 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.217 487 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.217 487 G C -0.546 174.440 174.900 0.144 0.000 0.996 487 G CA 0.508 45.630 45.100 0.038 0.000 0.632 487 G HN 0.645 nan 8.290 nan 0.000 0.503 488 Y N -2.078 118.231 120.300 0.015 0.000 2.604 488 Y HA 0.776 5.324 4.550 -0.004 0.000 0.331 488 Y C -0.258 175.653 175.900 0.018 0.000 1.158 488 Y CA -1.443 56.668 58.100 0.018 0.000 1.056 488 Y CB 0.653 39.122 38.460 0.015 0.000 1.330 488 Y HN 1.018 nan 8.280 nan 0.000 0.457 489 A N 1.908 124.836 122.820 0.179 0.000 2.404 489 A HA 0.360 4.678 4.320 -0.004 0.000 0.273 489 A C 0.191 177.869 177.584 0.156 0.000 1.144 489 A CA -0.013 52.080 52.037 0.092 0.000 0.806 489 A CB -0.671 18.380 19.000 0.086 0.000 1.080 489 A HN 1.025 nan 8.150 nan 0.000 0.509 490 N N 1.178 119.902 118.700 0.039 0.000 2.159 490 N HA 0.110 4.848 4.740 -0.004 0.000 0.217 490 N C -0.057 175.448 175.510 -0.008 0.000 1.223 490 N CA -0.262 52.834 53.050 0.078 0.000 0.896 490 N CB 0.396 38.931 38.487 0.079 0.000 1.064 490 N HN 0.666 nan 8.380 nan 0.000 0.518 491 Q N 1.346 121.104 119.800 -0.070 0.000 2.305 491 Q HA 0.265 4.603 4.340 -0.004 0.000 0.271 491 Q C -1.558 174.338 176.000 -0.174 0.000 1.046 491 Q CA -0.698 55.031 55.803 -0.124 0.000 0.798 491 Q CB 1.929 30.569 28.738 -0.164 0.000 1.286 491 Q HN 0.289 nan 8.270 nan 0.000 0.435 492 T N 1.269 115.746 114.554 -0.127 0.000 2.855 492 T HA 0.754 5.102 4.350 -0.004 0.000 0.281 492 T C -0.385 174.248 174.700 -0.111 0.000 1.007 492 T CA -0.820 61.207 62.100 -0.122 0.000 1.009 492 T CB 1.636 70.460 68.868 -0.074 0.000 0.983 492 T HN 0.612 nan 8.240 nan 0.000 0.455 493 R N 1.418 121.855 120.500 -0.104 0.000 2.750 493 R HA 0.649 4.987 4.340 -0.004 0.000 0.281 493 R C -0.759 175.520 176.300 -0.036 0.000 0.972 493 R CA -0.826 55.237 56.100 -0.061 0.000 0.912 493 R CB 2.097 32.370 30.300 -0.044 0.000 1.187 493 R HN 0.657 nan 8.270 nan 0.000 0.464 494 I N 5.008 125.559 120.570 -0.032 0.000 2.359 494 I HA 0.266 4.434 4.170 -0.004 0.000 0.284 494 I C -0.902 175.241 176.117 0.042 0.000 1.018 494 I CA -0.891 60.395 61.300 -0.024 0.000 1.173 494 I CB 0.753 38.681 38.000 -0.121 0.000 1.326 494 I HN 0.299 nan 8.210 nan 0.000 0.462 495 L N 5.091 126.371 121.223 0.095 0.000 2.346 495 L HA 0.680 5.018 4.340 -0.004 0.000 0.274 495 L C -0.684 176.289 176.870 0.172 0.000 1.007 495 L CA -0.928 53.983 54.840 0.119 0.000 0.818 495 L CB 1.152 43.254 42.059 0.072 0.000 1.284 495 L HN 0.368 nan 8.230 nan 0.000 0.424 496 L N 3.658 124.967 121.223 0.143 0.000 2.313 496 L HA 0.551 4.888 4.340 -0.004 0.000 0.282 496 L C 0.075 176.951 176.870 0.009 0.000 1.092 496 L CA -0.167 54.704 54.840 0.052 0.000 0.831 496 L CB 1.126 43.197 42.059 0.020 0.000 1.159 496 L HN 0.681 nan 8.230 nan 0.000 0.442 497 V N 2.300 122.203 119.914 -0.018 0.000 2.649 497 V HA 0.481 4.599 4.120 -0.004 0.000 0.292 497 V C 0.260 176.339 176.094 -0.024 0.000 1.055 497 V CA -0.617 61.677 62.300 -0.009 0.000 1.023 497 V CB 0.769 32.592 31.823 -0.001 0.000 0.992 497 V HN 0.866 nan 8.190 nan 0.000 0.480 498 E N 0.000 120.193 120.200 -0.011 0.000 2.725 498 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 498 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 498 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440