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_P 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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 Q N 0.254 120.044 119.800 -0.017 0.000 2.083 2 Q HA 0.227 4.567 4.340 -0.000 0.000 0.198 2 Q C 1.809 177.818 176.000 0.014 0.000 0.969 2 Q CA 1.917 57.709 55.803 -0.017 0.000 0.838 2 Q CB -0.468 28.236 28.738 -0.056 0.000 0.900 2 Q HN 0.687 nan 8.270 nan 0.000 0.436 3 L N -0.480 120.743 121.223 0.001 0.000 2.141 3 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 3 L C 1.990 178.869 176.870 0.015 0.000 1.094 3 L CA 1.137 55.976 54.840 -0.002 0.000 0.763 3 L CB -0.312 41.741 42.059 -0.011 0.000 0.908 3 L HN 0.350 nan 8.230 nan 0.000 0.437 4 A N -1.697 121.143 122.820 0.033 0.000 2.066 4 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 4 A C 1.928 179.553 177.584 0.068 0.000 1.157 4 A CA 1.319 53.380 52.037 0.040 0.000 0.670 4 A CB -0.658 18.366 19.000 0.041 0.000 0.804 4 A HN 0.582 nan 8.150 nan 0.000 0.453 5 H N 0.538 119.602 119.070 -0.010 0.000 2.403 5 H HA 0.010 4.566 4.556 -0.000 0.000 0.298 5 H C 1.691 177.012 175.328 -0.011 0.000 1.059 5 H CA 1.630 57.677 56.048 -0.002 0.000 1.363 5 H CB 0.014 29.776 29.762 0.002 0.000 1.410 5 H HN 0.376 nan 8.280 nan 0.000 0.528 6 N N 0.200 118.884 118.700 -0.026 0.000 2.381 6 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 6 N C 1.548 177.005 175.510 -0.089 0.000 1.025 6 N CA 0.779 53.780 53.050 -0.081 0.000 0.888 6 N CB -0.030 38.427 38.487 -0.049 0.000 0.965 6 N HN 0.428 nan 8.380 nan 0.000 0.438 7 L N 0.296 121.480 121.223 -0.065 0.000 2.492 7 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 7 L C 1.990 178.825 176.870 -0.059 0.000 1.132 7 L CA 0.855 55.666 54.840 -0.049 0.000 0.850 7 L CB -0.456 41.588 42.059 -0.024 0.000 0.966 7 L HN 0.221 nan 8.230 nan 0.000 0.454 8 T N -2.893 111.600 114.554 -0.101 0.000 3.031 8 T HA 0.150 4.499 4.350 -0.000 0.000 0.254 8 T C 0.901 175.531 174.700 -0.117 0.000 1.060 8 T CA -0.212 61.829 62.100 -0.099 0.000 1.135 8 T CB -0.263 68.538 68.868 -0.111 0.000 0.896 8 T HN 0.012 nan 8.240 nan 0.000 0.472 9 L N 2.416 123.532 121.223 -0.179 0.000 2.525 9 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 9 L C 0.504 177.317 176.870 -0.095 0.000 1.218 9 L CA -0.135 54.616 54.840 -0.147 0.000 0.878 9 L CB 0.490 42.456 42.059 -0.155 0.000 1.127 9 L HN 0.225 nan 8.230 nan 0.000 0.492 10 S N 1.866 117.518 115.700 -0.079 0.000 2.526 10 S HA 0.497 4.967 4.470 -0.000 0.000 0.293 10 S C 0.670 175.167 174.600 -0.172 0.000 1.092 10 S CA -0.881 57.256 58.200 -0.105 0.000 0.980 10 S CB 1.483 64.685 63.200 0.003 0.000 1.048 10 S HN 0.514 nan 8.310 nan 0.000 0.483 11 I N 0.652 120.984 120.570 -0.397 0.000 2.876 11 I HA 0.215 4.385 4.170 -0.000 0.000 0.264 11 I C 0.794 176.714 176.117 -0.328 0.000 1.204 11 I CA 0.821 61.881 61.300 -0.399 0.000 1.485 11 I CB -0.322 37.384 38.000 -0.490 0.000 1.103 11 I HN 0.465 nan 8.210 nan 0.000 0.446 12 F N 1.392 121.349 119.950 0.010 0.000 2.780 12 F HA 0.156 4.683 4.527 0.001 0.000 0.299 12 F C 0.632 176.438 175.800 0.010 0.000 1.146 12 F CA -0.410 57.595 58.000 0.009 0.000 1.428 12 F CB -0.970 38.034 39.000 0.007 0.000 1.115 12 F HN 0.003 nan 8.300 nan 0.000 0.583 13 D N 2.064 122.539 120.400 0.124 0.000 2.389 13 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 13 D C -1.988 174.350 176.300 0.064 0.000 1.128 13 D CA -1.236 52.816 54.000 0.088 0.000 0.884 13 D CB 0.258 41.092 40.800 0.057 0.000 1.194 13 D HN 0.005 nan 8.370 nan 0.000 0.441 14 P HA 0.021 nan 4.420 nan 0.000 0.268 14 P C -0.115 177.207 177.300 0.037 0.000 1.204 14 P CA -0.455 62.673 63.100 0.047 0.000 0.768 14 P CB 0.466 32.194 31.700 0.046 0.000 0.842 15 V N 0.192 120.121 119.914 0.025 0.000 3.441 15 V HA 0.531 4.651 4.120 -0.000 0.000 0.300 15 V C 0.513 176.617 176.094 0.016 0.000 1.091 15 V CA -1.025 61.281 62.300 0.011 0.000 1.099 15 V CB -0.455 31.364 31.823 -0.007 0.000 1.138 15 V HN 0.671 nan 8.190 nan 0.000 0.471 16 A N 1.369 124.182 122.820 -0.013 0.000 2.445 16 A HA 0.241 4.561 4.320 -0.000 0.000 0.242 16 A C 1.020 178.626 177.584 0.038 0.000 1.075 16 A CA 0.202 52.232 52.037 -0.011 0.000 0.777 16 A CB -0.690 18.216 19.000 -0.158 0.000 1.013 16 A HN 1.198 nan 8.150 nan 0.000 0.493 17 N N -0.173 118.618 118.700 0.152 0.000 2.449 17 N HA 0.199 4.939 4.740 -0.000 0.000 0.191 17 N C -0.361 175.364 175.510 0.359 0.000 1.161 17 N CA 0.323 53.507 53.050 0.222 0.000 0.863 17 N CB -0.179 38.456 38.487 0.246 0.000 0.980 17 N HN 0.746 nan 8.380 nan 0.000 0.458 18 Y N -2.403 117.961 120.300 0.106 0.000 2.581 18 Y HA 0.469 5.019 4.550 -0.001 0.000 0.337 18 Y C -1.407 174.521 175.900 0.047 0.000 1.108 18 Y CA -1.641 56.518 58.100 0.098 0.000 1.033 18 Y CB 1.111 39.614 38.460 0.071 0.000 1.318 18 Y HN -0.213 nan 8.280 nan 0.000 0.459 19 R N 2.318 122.805 120.500 -0.023 0.000 2.295 19 R HA 0.724 5.064 4.340 -0.000 0.000 0.324 19 R C 0.090 176.374 176.300 -0.026 0.000 0.968 19 R CA 0.251 56.275 56.100 -0.126 0.000 0.837 19 R CB 1.650 31.930 30.300 -0.033 0.000 1.133 19 R HN 1.065 nan 8.270 nan 0.000 0.450 20 A N 4.274 127.015 122.820 -0.130 0.000 1.874 20 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 20 A C 0.880 178.479 177.584 0.025 0.000 1.189 20 A CA 1.006 53.062 52.037 0.031 0.000 0.615 20 A CB -0.304 18.691 19.000 -0.008 0.000 0.830 20 A HN 0.753 nan 8.150 nan 0.000 0.443 21 A N 0.412 123.219 122.820 -0.021 0.000 2.445 21 A HA 0.506 4.825 4.320 -0.000 0.000 0.242 21 A C 0.187 177.778 177.584 0.012 0.000 1.075 21 A CA -0.213 51.816 52.037 -0.012 0.000 0.777 21 A CB 0.145 19.123 19.000 -0.037 0.000 1.013 21 A HN 0.394 nan 8.150 nan 0.000 0.493 22 R N 1.226 121.739 120.500 0.021 0.000 2.494 22 R HA 0.491 4.831 4.340 -0.000 0.000 0.305 22 R C -1.115 175.206 176.300 0.035 0.000 0.959 22 R CA -0.409 55.714 56.100 0.037 0.000 0.864 22 R CB 1.328 31.657 30.300 0.049 0.000 1.159 22 R HN 0.694 nan 8.270 nan 0.000 0.446 23 I N 4.286 124.881 120.570 0.041 0.000 2.331 23 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 23 I C 0.340 176.492 176.117 0.057 0.000 0.998 23 I CA -0.452 60.873 61.300 0.041 0.000 1.267 23 I CB 1.023 39.047 38.000 0.039 0.000 1.386 23 I HN 0.308 nan 8.210 nan 0.000 0.476 24 I N 5.527 126.133 120.570 0.060 0.000 2.404 24 I HA 0.412 4.581 4.170 -0.000 0.000 0.293 24 I C -0.677 175.487 176.117 0.079 0.000 0.992 24 I CA -0.409 60.945 61.300 0.090 0.000 1.149 24 I CB 1.561 39.633 38.000 0.121 0.000 1.315 24 I HN 0.541 nan 8.210 nan 0.000 0.446 25 C N 3.089 122.444 119.300 0.090 0.000 2.507 25 C HA 0.597 5.057 4.460 -0.000 0.000 0.319 25 C C 0.597 175.647 174.990 0.101 0.000 1.208 25 C CA -0.674 58.392 59.018 0.080 0.000 1.619 25 C CB 1.551 29.330 27.740 0.065 0.000 2.230 25 C HN 0.814 nan 8.230 nan 0.000 0.492 26 T N 0.801 115.412 114.554 0.095 0.000 2.882 26 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 26 T C -0.429 174.336 174.700 0.107 0.000 0.992 26 T CA -0.385 61.785 62.100 0.117 0.000 1.076 26 T CB 0.443 69.378 68.868 0.113 0.000 0.961 26 T HN 0.406 nan 8.240 nan 0.000 0.490 27 I N 3.329 123.981 120.570 0.138 0.000 2.328 27 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 27 I C 0.844 177.072 176.117 0.184 0.000 1.012 27 I CA -0.378 61.001 61.300 0.133 0.000 1.195 27 I CB 0.261 38.333 38.000 0.120 0.000 1.350 27 I HN 1.031 nan 8.210 nan 0.000 0.464 28 G N 6.866 115.754 108.800 0.146 0.000 3.262 28 G HA2 0.522 4.481 3.960 -0.000 0.000 0.229 28 G HA3 0.522 4.481 3.960 -0.000 0.000 0.229 28 G C -2.271 172.733 174.900 0.173 0.000 1.280 28 G CA -0.684 44.521 45.100 0.174 0.000 0.951 28 G HN 0.279 nan 8.290 nan 0.000 0.589 29 P HA -0.014 nan 4.420 nan 0.000 0.220 29 P C 1.537 178.870 177.300 0.055 0.000 1.144 29 P CA 1.484 64.642 63.100 0.098 0.000 0.800 29 P CB 0.271 31.991 31.700 0.032 0.000 0.772 30 S N -2.397 113.325 115.700 0.036 0.000 2.517 30 S HA 0.037 4.506 4.470 -0.000 0.000 0.214 30 S C 1.155 175.764 174.600 0.015 0.000 0.991 30 S CA 0.957 59.164 58.200 0.012 0.000 0.906 30 S CB -0.212 62.983 63.200 -0.007 0.000 0.789 30 S HN 0.286 nan 8.310 nan 0.000 0.513 31 T N -1.602 112.971 114.554 0.031 0.000 3.399 31 T HA 0.304 4.654 4.350 -0.000 0.000 0.305 31 T C 0.861 175.575 174.700 0.023 0.000 0.983 31 T CA -0.411 61.705 62.100 0.027 0.000 0.967 31 T CB 0.208 69.097 68.868 0.034 0.000 1.186 31 T HN 0.070 nan 8.240 nan 0.000 0.504 32 Q N 2.062 121.871 119.800 0.016 0.000 2.187 32 Q HA 0.052 4.391 4.340 -0.000 0.000 0.199 32 Q C 0.919 176.893 176.000 -0.044 0.000 0.957 32 Q CA 0.649 56.434 55.803 -0.031 0.000 0.857 32 Q CB 0.114 28.799 28.738 -0.089 0.000 0.929 32 Q HN 0.712 nan 8.270 nan 0.000 0.453 33 S N -0.459 115.226 115.700 -0.025 0.000 2.568 33 S HA -0.009 4.461 4.470 -0.000 0.000 0.282 33 S C 1.027 175.618 174.600 -0.016 0.000 1.338 33 S CA -0.294 57.892 58.200 -0.023 0.000 1.045 33 S CB 1.538 64.730 63.200 -0.014 0.000 0.873 33 S HN 0.161 nan 8.310 nan 0.000 0.516 34 V N 1.290 121.194 119.914 -0.017 0.000 2.594 34 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 34 V C 2.364 178.456 176.094 -0.005 0.000 1.069 34 V CA 2.474 64.767 62.300 -0.011 0.000 1.082 34 V CB -0.746 31.070 31.823 -0.013 0.000 0.680 34 V HN 1.011 nan 8.190 nan 0.000 0.469 35 E N -0.118 120.079 120.200 -0.004 0.000 2.230 35 E HA 0.096 4.446 4.350 -0.000 0.000 0.192 35 E C 2.036 178.638 176.600 0.003 0.000 0.987 35 E CA 1.111 57.510 56.400 -0.000 0.000 0.841 35 E CB -0.243 29.456 29.700 -0.002 0.000 0.783 35 E HN 0.642 nan 8.360 nan 0.000 0.481 36 A N -0.083 122.738 122.820 0.002 0.000 2.016 36 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 36 A C 1.979 179.571 177.584 0.013 0.000 1.162 36 A CA 0.499 52.541 52.037 0.007 0.000 0.662 36 A CB -0.316 18.687 19.000 0.005 0.000 0.812 36 A HN 0.280 nan 8.150 nan 0.000 0.450 37 L N -0.859 120.371 121.223 0.011 0.000 2.240 37 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 37 L C 2.434 179.313 176.870 0.017 0.000 1.106 37 L CA 1.014 55.863 54.840 0.015 0.000 0.793 37 L CB -0.205 41.860 42.059 0.011 0.000 0.927 37 L HN 0.310 nan 8.230 nan 0.000 0.446 38 K N -0.188 120.220 120.400 0.012 0.000 2.097 38 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 38 K C 2.051 178.661 176.600 0.017 0.000 1.050 38 K CA 1.214 57.509 56.287 0.013 0.000 0.938 38 K CB -0.300 32.205 32.500 0.009 0.000 0.718 38 K HN 0.356 nan 8.250 nan 0.000 0.442 39 G N 0.831 109.641 108.800 0.018 0.000 2.484 39 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 39 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 39 G C 1.343 176.260 174.900 0.028 0.000 1.130 39 G CA 0.192 45.305 45.100 0.022 0.000 0.784 39 G HN 0.060 nan 8.290 nan 0.000 0.543 40 L N 0.438 121.678 121.223 0.029 0.000 2.131 40 L HA 0.271 4.610 4.340 -0.000 0.000 0.206 40 L C 2.663 179.555 176.870 0.037 0.000 1.087 40 L CA 0.981 55.842 54.840 0.035 0.000 0.767 40 L CB -0.237 41.843 42.059 0.036 0.000 0.917 40 L HN 0.195 nan 8.230 nan 0.000 0.441 41 I N -1.284 119.305 120.570 0.033 0.000 2.252 41 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 41 I C 2.331 178.469 176.117 0.035 0.000 1.102 41 I CA 1.059 62.380 61.300 0.035 0.000 1.385 41 I CB -0.279 37.739 38.000 0.031 0.000 1.064 41 I HN 0.322 nan 8.210 nan 0.000 0.414 42 Q N 0.124 119.942 119.800 0.030 0.000 2.226 42 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 42 Q C 2.380 178.396 176.000 0.027 0.000 0.975 42 Q CA 1.515 57.334 55.803 0.027 0.000 0.866 42 Q CB -0.032 28.719 28.738 0.022 0.000 0.915 42 Q HN 0.418 nan 8.270 nan 0.000 0.440 43 S N -0.987 114.731 115.700 0.030 0.000 2.406 43 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 43 S C 1.179 175.799 174.600 0.032 0.000 1.020 43 S CA 1.072 59.291 58.200 0.031 0.000 0.965 43 S CB 0.303 63.527 63.200 0.040 0.000 0.798 43 S HN 0.625 nan 8.310 nan 0.000 0.488 44 G N 0.759 109.581 108.800 0.038 0.000 2.321 44 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.219 44 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.219 44 G C -0.202 174.726 174.900 0.046 0.000 1.057 44 G CA -0.467 44.658 45.100 0.041 0.000 0.849 44 G HN 0.314 nan 8.290 nan 0.000 0.520 45 M N 0.694 120.322 119.600 0.047 0.000 2.242 45 M HA 0.579 5.059 4.480 -0.000 0.000 0.344 45 M C 1.038 177.370 176.300 0.053 0.000 1.140 45 M CA 0.480 55.810 55.300 0.051 0.000 1.160 45 M CB 1.177 33.807 32.600 0.049 0.000 1.491 45 M HN 0.013 nan 8.290 nan 0.000 0.459 46 S N 1.909 117.643 115.700 0.058 0.000 2.727 46 S HA 0.255 4.724 4.470 -0.000 0.000 0.249 46 S C -0.488 174.147 174.600 0.058 0.000 1.079 46 S CA -0.346 57.889 58.200 0.058 0.000 0.912 46 S CB 0.904 64.141 63.200 0.062 0.000 0.861 46 S HN 0.600 nan 8.310 nan 0.000 0.484 47 V N 1.803 121.760 119.914 0.072 0.000 2.588 47 V HA 0.802 4.921 4.120 -0.000 0.000 0.304 47 V C -0.778 175.371 176.094 0.092 0.000 1.042 47 V CA -1.042 61.308 62.300 0.083 0.000 0.877 47 V CB 1.459 33.359 31.823 0.128 0.000 0.996 47 V HN 0.284 nan 8.190 nan 0.000 0.425 48 A N 4.538 127.403 122.820 0.075 0.000 2.273 48 A HA 0.647 4.966 4.320 -0.000 0.000 0.320 48 A C 0.065 177.711 177.584 0.103 0.000 1.358 48 A CA -0.505 51.583 52.037 0.085 0.000 0.910 48 A CB 0.215 19.254 19.000 0.064 0.000 1.159 48 A HN 0.851 nan 8.150 nan 0.000 0.526 49 R N 3.187 123.783 120.500 0.159 0.000 2.340 49 R HA 0.535 4.875 4.340 -0.000 0.000 0.300 49 R C -0.770 175.646 176.300 0.195 0.000 1.069 49 R CA -0.142 56.084 56.100 0.210 0.000 0.984 49 R CB 0.464 30.964 30.300 0.333 0.000 1.003 49 R HN 0.730 nan 8.270 nan 0.000 0.459 50 M N 4.214 123.930 119.600 0.193 0.000 2.044 50 M HA 0.180 4.660 4.480 -0.000 0.000 0.333 50 M C -0.452 175.995 176.300 0.245 0.000 1.004 50 M CA -0.839 54.585 55.300 0.207 0.000 0.954 50 M CB 1.512 34.232 32.600 0.200 0.000 1.468 50 M HN 0.460 nan 8.290 nan 0.000 0.414 51 N N 2.401 121.253 118.700 0.253 0.000 2.405 51 N HA 0.099 4.839 4.740 -0.000 0.000 0.260 51 N C -0.576 175.079 175.510 0.242 0.000 1.152 51 N CA 0.189 53.416 53.050 0.295 0.000 0.948 51 N CB 0.312 39.004 38.487 0.341 0.000 1.111 51 N HN 0.460 nan 8.380 nan 0.000 0.485 52 F N 1.370 121.320 119.950 0.000 0.000 2.664 52 F HA 0.163 4.690 4.527 -0.000 0.000 0.301 52 F C 1.791 177.620 175.800 0.048 0.000 1.126 52 F CA 0.001 57.990 58.000 -0.019 0.000 1.373 52 F CB 0.110 39.044 39.000 -0.110 0.000 1.042 52 F HN 0.451 nan 8.300 nan 0.000 0.535 53 S N -2.027 113.750 115.700 0.127 0.000 2.503 53 S HA 0.068 4.538 4.470 -0.000 0.000 0.217 53 S C 0.092 174.498 174.600 -0.322 0.000 0.999 53 S CA 0.234 58.372 58.200 -0.102 0.000 0.914 53 S CB -0.134 62.944 63.200 -0.202 0.000 0.782 53 S HN 0.334 nan 8.310 nan 0.000 0.520 54 H N -0.439 118.684 119.070 0.088 0.000 2.731 54 H HA 0.649 5.205 4.556 -0.000 0.000 0.368 54 H C 0.850 176.127 175.328 -0.086 0.000 1.168 54 H CA 0.048 56.096 56.048 0.001 0.000 1.181 54 H CB 1.019 30.773 29.762 -0.013 0.000 1.743 54 H HN 0.232 nan 8.280 nan 0.000 0.547 55 G N 0.651 109.368 108.800 -0.139 0.000 2.525 55 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.248 55 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.248 55 G C -0.468 174.289 174.900 -0.237 0.000 1.238 55 G CA -0.135 44.700 45.100 -0.442 0.000 0.926 55 G HN 1.310 nan 8.290 nan 0.000 0.574 56 S N -2.824 112.716 115.700 -0.268 0.000 2.625 56 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 56 S C 0.564 175.119 174.600 -0.074 0.000 1.161 56 S CA 0.340 58.496 58.200 -0.074 0.000 0.820 56 S CB 1.447 64.635 63.200 -0.020 0.000 1.137 56 S HN 0.873 nan 8.310 nan 0.000 0.470 57 H N 0.577 119.531 119.070 -0.193 0.000 2.387 57 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 57 H C 1.982 177.187 175.328 -0.205 0.000 1.099 57 H CA 2.110 57.906 56.048 -0.420 0.000 1.315 57 H CB 0.109 29.478 29.762 -0.656 0.000 1.380 57 H HN 0.838 nan 8.280 nan 0.000 0.513 58 E N 0.705 120.934 120.200 0.048 0.000 2.077 58 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 58 E C 2.075 178.708 176.600 0.055 0.000 0.989 58 E CA 0.878 57.325 56.400 0.080 0.000 0.800 58 E CB -0.208 29.529 29.700 0.061 0.000 0.746 58 E HN 0.465 nan 8.360 nan 0.000 0.452 59 Y N 0.948 121.165 120.300 -0.139 0.000 2.181 59 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 59 Y C 2.213 177.976 175.900 -0.227 0.000 1.146 59 Y CA 2.125 60.088 58.100 -0.228 0.000 1.164 59 Y CB -0.215 38.015 38.460 -0.383 0.000 0.982 59 Y HN 0.194 nan 8.280 nan 0.000 0.515 60 H N -0.697 118.375 119.070 0.004 0.000 2.546 60 H HA -0.077 4.479 4.556 -0.000 0.000 0.277 60 H C 1.919 177.302 175.328 0.092 0.000 1.004 60 H CA 1.264 57.300 56.048 -0.019 0.000 1.231 60 H CB 0.005 29.678 29.762 -0.148 0.000 1.382 60 H HN 0.429 nan 8.280 nan 0.000 0.580 61 Q N 0.731 120.665 119.800 0.224 0.000 2.046 61 Q HA -0.082 4.257 4.340 -0.000 0.000 0.200 61 Q C 2.060 178.093 176.000 0.055 0.000 0.975 61 Q CA 1.873 57.803 55.803 0.213 0.000 0.836 61 Q CB -0.142 28.749 28.738 0.254 0.000 0.896 61 Q HN 0.249 nan 8.270 nan 0.000 0.428 62 T N -0.169 114.354 114.554 -0.051 0.000 2.759 62 T HA -0.159 4.190 4.350 -0.000 0.000 0.269 62 T C 1.689 176.317 174.700 -0.119 0.000 1.042 62 T CA 1.746 63.775 62.100 -0.118 0.000 1.140 62 T CB -0.599 68.134 68.868 -0.225 0.000 0.864 62 T HN 0.401 nan 8.240 nan 0.000 0.455 63 T N 2.068 116.538 114.554 -0.140 0.000 2.674 63 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 63 T C 1.995 176.705 174.700 0.016 0.000 1.039 63 T CA 0.956 63.023 62.100 -0.054 0.000 1.150 63 T CB -0.441 68.443 68.868 0.026 0.000 0.864 63 T HN 0.305 nan 8.240 nan 0.000 0.427 64 I N 1.588 122.194 120.570 0.059 0.000 2.163 64 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 64 I C 2.348 178.474 176.117 0.015 0.000 1.085 64 I CA 1.195 62.526 61.300 0.052 0.000 1.347 64 I CB -0.377 37.667 38.000 0.075 0.000 1.044 64 I HN 0.184 nan 8.210 nan 0.000 0.408 65 N N 0.902 119.607 118.700 0.008 0.000 2.120 65 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 65 N C 1.525 177.027 175.510 -0.012 0.000 1.024 65 N CA 1.190 54.237 53.050 -0.005 0.000 0.852 65 N CB -0.570 37.914 38.487 -0.005 0.000 1.003 65 N HN 0.322 nan 8.380 nan 0.000 0.424 66 N N 0.191 118.880 118.700 -0.018 0.000 2.270 66 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 66 N C 1.745 177.249 175.510 -0.010 0.000 1.016 66 N CA 0.308 53.347 53.050 -0.019 0.000 0.870 66 N CB -0.358 38.111 38.487 -0.030 0.000 0.979 66 N HN 0.031 nan 8.380 nan 0.000 0.431 67 V N 1.486 121.398 119.914 -0.003 0.000 2.295 67 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 67 V C 2.273 178.364 176.094 -0.005 0.000 1.049 67 V CA 1.580 63.882 62.300 0.003 0.000 1.024 67 V CB -0.322 31.509 31.823 0.013 0.000 0.648 67 V HN 0.255 nan 8.190 nan 0.000 0.447 68 R N -0.621 119.873 120.500 -0.011 0.000 2.115 68 R HA -0.169 4.170 4.340 -0.000 0.000 0.230 68 R C 2.380 178.668 176.300 -0.021 0.000 1.111 68 R CA 1.406 57.494 56.100 -0.020 0.000 0.976 68 R CB -0.237 30.048 30.300 -0.026 0.000 0.870 68 R HN 0.583 nan 8.270 nan 0.000 0.445 69 Q N 0.177 119.967 119.800 -0.016 0.000 2.083 69 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 69 Q C 1.964 177.957 176.000 -0.011 0.000 0.969 69 Q CA 1.363 57.157 55.803 -0.015 0.000 0.838 69 Q CB 0.024 28.753 28.738 -0.014 0.000 0.900 69 Q HN 0.357 nan 8.270 nan 0.000 0.436 70 A N 0.362 123.177 122.820 -0.008 0.000 2.015 70 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 70 A C 2.135 179.718 177.584 -0.002 0.000 1.163 70 A CA 1.377 53.412 52.037 -0.003 0.000 0.646 70 A CB -0.611 18.390 19.000 0.002 0.000 0.806 70 A HN 0.511 nan 8.150 nan 0.000 0.448 71 A N -0.171 122.645 122.820 -0.007 0.000 1.897 71 A HA 0.273 4.592 4.320 -0.000 0.000 0.215 71 A C 2.438 180.013 177.584 -0.015 0.000 1.181 71 A CA 1.676 53.708 52.037 -0.009 0.000 0.620 71 A CB -0.849 18.141 19.000 -0.018 0.000 0.821 71 A HN 0.958 nan 8.150 nan 0.000 0.443 72 A N -0.254 122.553 122.820 -0.021 0.000 2.014 72 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 72 A C 1.853 179.429 177.584 -0.014 0.000 1.163 72 A CA 1.452 53.474 52.037 -0.024 0.000 0.652 72 A CB -0.379 18.604 19.000 -0.029 0.000 0.808 72 A HN 0.621 nan 8.150 nan 0.000 0.449 73 E N -0.426 119.769 120.200 -0.009 0.000 2.152 73 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 73 E C 1.621 178.221 176.600 0.001 0.000 0.983 73 E CA 0.827 57.224 56.400 -0.004 0.000 0.818 73 E CB -0.107 29.591 29.700 -0.003 0.000 0.758 73 E HN 0.605 nan 8.360 nan 0.000 0.467 74 L N -0.928 120.297 121.223 0.004 0.000 2.416 74 L HA 0.193 4.533 4.340 -0.000 0.000 0.216 74 L C 1.159 178.038 176.870 0.016 0.000 1.098 74 L CA 0.358 55.205 54.840 0.011 0.000 0.840 74 L CB 0.305 42.373 42.059 0.015 0.000 0.981 74 L HN 0.240 nan 8.230 nan 0.000 0.462 75 G N 1.262 110.068 108.800 0.010 0.000 2.248 75 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.252 75 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.252 75 G C -0.097 174.817 174.900 0.025 0.000 1.085 75 G CA 0.144 45.253 45.100 0.014 0.000 0.845 75 G HN 0.232 nan 8.290 nan 0.000 0.494 76 V N -3.704 116.219 119.914 0.015 0.000 3.126 76 V HA 0.878 4.997 4.120 -0.000 0.000 0.314 76 V C -0.305 175.787 176.094 -0.004 0.000 1.138 76 V CA -1.865 60.448 62.300 0.022 0.000 1.034 76 V CB 2.256 34.101 31.823 0.036 0.000 1.075 76 V HN 0.172 nan 8.190 nan 0.000 0.442 77 N N 1.893 120.593 118.700 -0.000 0.000 2.442 77 N HA 0.576 5.316 4.740 -0.000 0.000 0.274 77 N C -1.425 174.085 175.510 -0.000 0.000 1.002 77 N CA -0.285 52.754 53.050 -0.018 0.000 0.910 77 N CB 1.951 40.418 38.487 -0.034 0.000 1.244 77 N HN 0.584 nan 8.380 nan 0.000 0.492 78 I N 1.401 121.969 120.570 -0.004 0.000 2.433 78 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 78 I C 0.685 176.802 176.117 0.000 0.000 1.001 78 I CA -0.987 60.319 61.300 0.009 0.000 1.119 78 I CB 1.268 39.278 38.000 0.016 0.000 1.289 78 I HN 0.370 nan 8.210 nan 0.000 0.438 79 A N 7.433 130.257 122.820 0.007 0.000 2.462 79 A HA 0.459 4.778 4.320 -0.000 0.000 0.243 79 A C 0.014 177.586 177.584 -0.020 0.000 1.076 79 A CA 0.033 52.064 52.037 -0.009 0.000 0.773 79 A CB -0.096 18.905 19.000 0.001 0.000 1.010 79 A HN 0.617 nan 8.150 nan 0.000 0.493 80 I N 2.259 122.800 120.570 -0.048 0.000 2.347 80 I HA 0.436 4.605 4.170 -0.000 0.000 0.283 80 I C 0.585 176.630 176.117 -0.120 0.000 1.058 80 I CA 0.111 61.380 61.300 -0.052 0.000 1.202 80 I CB 1.100 39.076 38.000 -0.040 0.000 1.386 80 I HN 0.626 nan 8.210 nan 0.000 0.475 81 A N 7.086 129.813 122.820 -0.154 0.000 2.301 81 A HA 0.780 5.100 4.320 -0.000 0.000 0.312 81 A C -0.830 176.599 177.584 -0.257 0.000 1.182 81 A CA -0.496 51.315 52.037 -0.376 0.000 0.826 81 A CB 1.090 19.720 19.000 -0.617 0.000 1.134 81 A HN 0.743 nan 8.150 nan 0.000 0.501 82 L N 2.421 123.438 121.223 -0.344 0.000 2.319 82 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 82 L C -0.969 175.793 176.870 -0.181 0.000 1.005 82 L CA -0.532 54.156 54.840 -0.252 0.000 0.828 82 L CB 1.316 43.132 42.059 -0.404 0.000 1.227 82 L HN 0.718 nan 8.230 nan 0.000 0.415 83 D N 3.895 124.318 120.400 0.039 0.000 2.359 83 D HA 0.189 4.828 4.640 -0.000 0.000 0.230 83 D C -0.345 176.029 176.300 0.124 0.000 1.118 83 D CA -0.188 53.921 54.000 0.181 0.000 0.844 83 D CB 1.341 42.326 40.800 0.308 0.000 1.059 83 D HN 0.509 nan 8.370 nan 0.000 0.493 84 T N 2.891 117.488 114.554 0.073 0.000 2.856 84 T HA 0.045 4.395 4.350 -0.000 0.000 0.306 84 T C 1.648 176.434 174.700 0.144 0.000 1.062 84 T CA -0.310 61.827 62.100 0.062 0.000 1.083 84 T CB 1.648 70.546 68.868 0.050 0.000 0.984 84 T HN 0.313 nan 8.240 nan 0.000 0.542 85 K N 0.850 121.337 120.400 0.145 0.000 1.991 85 K HA 0.158 4.478 4.320 -0.000 0.000 0.207 85 K C 1.464 178.172 176.600 0.179 0.000 1.045 85 K CA 0.962 57.342 56.287 0.156 0.000 0.937 85 K CB -0.665 31.912 32.500 0.129 0.000 0.720 85 K HN 0.948 nan 8.250 nan 0.000 0.438 86 G N 0.962 109.849 108.800 0.145 0.000 2.752 86 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 86 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 86 G C -2.517 172.437 174.900 0.090 0.000 1.367 86 G CA -0.373 44.818 45.100 0.152 0.000 0.879 86 G HN 0.140 nan 8.290 nan 0.000 0.563 87 P HA 0.215 nan 4.420 nan 0.000 0.241 87 P C -0.024 177.058 177.300 -0.362 0.000 1.760 87 P CA 0.668 63.716 63.100 -0.086 0.000 1.081 87 P CB -0.579 31.087 31.700 -0.058 0.000 1.975 88 E N 1.775 121.835 120.200 -0.232 0.000 2.249 88 E HA 0.640 4.990 4.350 -0.000 0.000 0.263 88 E C -0.878 175.653 176.600 -0.115 0.000 0.950 88 E CA -1.249 54.963 56.400 -0.313 0.000 0.827 88 E CB 1.564 31.273 29.700 0.015 0.000 1.220 88 E HN 0.084 nan 8.360 nan 0.000 0.411 89 I N 1.337 121.853 120.570 -0.089 0.000 2.406 89 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 89 I C 0.016 176.155 176.117 0.038 0.000 0.999 89 I CA -1.038 60.263 61.300 0.002 0.000 1.124 89 I CB 1.412 39.398 38.000 -0.023 0.000 1.289 89 I HN 0.338 nan 8.210 nan 0.000 0.441 90 R N 2.634 123.161 120.500 0.045 0.000 2.873 90 R HA 0.552 4.891 4.340 -0.000 0.000 0.264 90 R C 0.614 176.948 176.300 0.057 0.000 1.026 90 R CA -0.476 55.662 56.100 0.064 0.000 1.002 90 R CB 1.948 32.279 30.300 0.051 0.000 1.174 90 R HN 0.794 nan 8.270 nan 0.000 0.488 91 T N -2.005 112.617 114.554 0.113 0.000 3.266 91 T HA 0.415 4.765 4.350 -0.000 0.000 0.215 91 T C 0.933 175.701 174.700 0.113 0.000 0.957 91 T CA 0.572 62.760 62.100 0.146 0.000 1.730 91 T CB -0.114 68.918 68.868 0.273 0.000 1.427 91 T HN 0.695 nan 8.240 nan 0.000 0.445 92 G N -0.358 108.499 108.800 0.095 0.000 2.317 92 G HA2 0.433 4.392 3.960 -0.000 0.000 0.293 92 G HA3 0.433 4.392 3.960 -0.000 0.000 0.293 92 G C -1.939 172.881 174.900 -0.133 0.000 1.287 92 G CA -1.025 44.108 45.100 0.055 0.000 0.850 92 G HN 0.634 nan 8.290 nan 0.000 0.515 93 Q N -0.738 118.993 119.800 -0.115 0.000 2.306 93 Q HA 0.620 4.959 4.340 -0.000 0.000 0.241 93 Q C -1.117 174.705 176.000 -0.296 0.000 0.948 93 Q CA 0.087 55.838 55.803 -0.087 0.000 0.886 93 Q CB 1.289 30.026 28.738 -0.003 0.000 1.227 93 Q HN 0.355 nan 8.270 nan 0.000 0.457 94 F N -0.245 119.741 119.950 0.061 0.000 2.546 94 F HA 0.338 4.865 4.527 -0.000 0.000 0.320 94 F C -0.270 175.557 175.800 0.044 0.000 1.076 94 F CA -1.185 56.847 58.000 0.054 0.000 0.928 94 F CB 1.299 40.304 39.000 0.008 0.000 1.189 94 F HN 0.157 nan 8.300 nan 0.000 0.465 95 V N 2.632 122.688 119.914 0.235 0.000 2.446 95 V HA 0.389 4.509 4.120 -0.000 0.000 0.276 95 V C 0.798 176.966 176.094 0.124 0.000 1.030 95 V CA 1.170 63.556 62.300 0.143 0.000 1.033 95 V CB 0.071 31.967 31.823 0.121 0.000 0.993 95 V HN 1.094 nan 8.190 nan 0.000 0.477 96 G N 3.788 112.640 108.800 0.087 0.000 2.345 96 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 96 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 96 G C 0.954 175.886 174.900 0.054 0.000 1.058 96 G CA 0.342 45.477 45.100 0.058 0.000 0.632 96 G HN 1.945 nan 8.290 nan 0.000 0.508 97 G N -0.235 108.617 108.800 0.086 0.000 3.134 97 G HA2 0.337 4.297 3.960 -0.000 0.000 0.195 97 G HA3 0.337 4.297 3.960 -0.000 0.000 0.195 97 G C -0.092 174.843 174.900 0.059 0.000 1.054 97 G CA 0.962 46.106 45.100 0.074 0.000 0.828 97 G HN 1.861 nan 8.290 nan 0.000 0.462 98 D N -0.321 120.061 120.400 -0.030 0.000 2.652 98 D HA 0.805 5.445 4.640 -0.000 0.000 0.285 98 D C -0.254 175.827 176.300 -0.366 0.000 1.173 98 D CA -0.076 53.777 54.000 -0.245 0.000 0.981 98 D CB 1.382 42.054 40.800 -0.212 0.000 1.440 98 D HN 1.063 nan 8.370 nan 0.000 0.485 99 A N -0.109 122.339 122.820 -0.620 0.000 2.414 99 A HA 0.605 4.925 4.320 -0.000 0.000 0.306 99 A C -1.113 176.284 177.584 -0.312 0.000 1.054 99 A CA -0.878 50.885 52.037 -0.457 0.000 0.724 99 A CB 1.774 20.371 19.000 -0.672 0.000 1.267 99 A HN 0.500 nan 8.150 nan 0.000 0.418 100 V N 3.808 123.621 119.914 -0.169 0.000 2.368 100 V HA 0.354 4.474 4.120 -0.000 0.000 0.266 100 V C -0.175 175.870 176.094 -0.081 0.000 1.045 100 V CA -0.165 62.062 62.300 -0.123 0.000 0.899 100 V CB 0.488 32.266 31.823 -0.076 0.000 1.006 100 V HN 0.812 nan 8.190 nan 0.000 0.470 101 M N 4.445 123.996 119.600 -0.082 0.000 2.268 101 M HA 0.607 5.086 4.480 -0.000 0.000 0.344 101 M C -0.260 176.034 176.300 -0.010 0.000 1.106 101 M CA -0.241 55.044 55.300 -0.025 0.000 1.010 101 M CB 1.690 34.287 32.600 -0.006 0.000 1.649 101 M HN 0.607 nan 8.290 nan 0.000 0.443 102 E N 0.965 121.166 120.200 0.001 0.000 2.336 102 E HA 0.438 4.788 4.350 -0.000 0.000 0.267 102 E C -0.796 175.805 176.600 0.002 0.000 0.906 102 E CA -0.983 55.416 56.400 -0.001 0.000 0.781 102 E CB 2.895 32.591 29.700 -0.006 0.000 1.261 102 E HN 0.469 nan 8.360 nan 0.000 0.436 103 R N 0.735 121.235 120.500 -0.000 0.000 2.446 103 R HA 0.153 4.493 4.340 -0.000 0.000 0.314 103 R C 0.245 176.542 176.300 -0.006 0.000 1.003 103 R CA 1.177 57.276 56.100 -0.003 0.000 1.018 103 R CB -0.368 29.930 30.300 -0.004 0.000 0.945 103 R HN 0.801 nan 8.270 nan 0.000 0.419 104 G N 2.531 111.326 108.800 -0.008 0.000 2.341 104 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.278 104 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.278 104 G C -0.397 174.494 174.900 -0.015 0.000 1.111 104 G CA 0.025 45.117 45.100 -0.012 0.000 0.982 104 G HN 0.863 nan 8.290 nan 0.000 0.502 105 A N -0.565 122.245 122.820 -0.017 0.000 2.384 105 A HA 0.945 5.264 4.320 -0.000 0.000 0.312 105 A C 0.200 177.759 177.584 -0.043 0.000 1.113 105 A CA 0.308 52.334 52.037 -0.018 0.000 0.779 105 A CB 1.891 20.889 19.000 -0.004 0.000 1.307 105 A HN 1.446 nan 8.150 nan 0.000 0.436 106 T N 0.258 114.781 114.554 -0.052 0.000 2.749 106 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 106 T C -0.267 174.351 174.700 -0.136 0.000 0.970 106 T CA 0.137 62.165 62.100 -0.121 0.000 0.980 106 T CB -0.765 68.040 68.868 -0.105 0.000 0.924 106 T HN 1.692 nan 8.240 nan 0.000 0.456 107 C N 4.250 123.393 119.300 -0.261 0.000 3.323 107 C HA 0.883 5.343 4.460 -0.000 0.000 0.324 107 C C -1.874 172.830 174.990 -0.477 0.000 1.428 107 C CA -1.145 57.759 59.018 -0.191 0.000 1.368 107 C CB 0.410 28.175 27.740 0.042 0.000 1.731 107 C HN 0.837 nan 8.230 nan 0.000 0.455 108 Y N 0.096 120.351 120.300 -0.075 0.000 2.545 108 Y HA 0.698 5.248 4.550 -0.000 0.000 0.348 108 Y C 0.136 175.823 175.900 -0.355 0.000 1.002 108 Y CA -0.828 57.169 58.100 -0.172 0.000 1.039 108 Y CB 2.226 40.597 38.460 -0.148 0.000 1.271 108 Y HN 0.838 nan 8.280 nan 0.000 0.467 109 V N -0.857 118.926 119.914 -0.217 0.000 2.588 109 V HA 0.783 4.903 4.120 -0.000 0.000 0.304 109 V C -0.525 175.440 176.094 -0.214 0.000 1.042 109 V CA -0.508 61.532 62.300 -0.433 0.000 0.877 109 V CB 1.250 32.796 31.823 -0.461 0.000 0.996 109 V HN 0.799 nan 8.190 nan 0.000 0.425 110 T N 2.169 116.611 114.554 -0.186 0.000 2.940 110 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 110 T C 0.724 175.472 174.700 0.081 0.000 1.033 110 T CA 0.297 62.370 62.100 -0.046 0.000 1.033 110 T CB 1.903 70.720 68.868 -0.086 0.000 1.079 110 T HN 0.930 nan 8.240 nan 0.000 0.496 111 T N 1.705 116.343 114.554 0.139 0.000 3.054 111 T HA 0.201 4.551 4.350 -0.000 0.000 0.255 111 T C 0.061 174.994 174.700 0.389 0.000 1.035 111 T CA -0.335 61.897 62.100 0.220 0.000 0.941 111 T CB -0.042 68.897 68.868 0.118 0.000 1.026 111 T HN 0.550 nan 8.240 nan 0.000 0.533 112 D N 2.803 123.390 120.400 0.311 0.000 2.339 112 D HA 0.170 4.810 4.640 -0.000 0.000 0.256 112 D C -1.747 174.564 176.300 0.017 0.000 1.214 112 D CA -2.215 51.908 54.000 0.206 0.000 0.877 112 D CB 1.485 42.432 40.800 0.245 0.000 1.111 112 D HN -0.001 nan 8.370 nan 0.000 0.478 113 P HA 0.005 nan 4.420 nan 0.000 0.234 113 P C 0.583 177.638 177.300 -0.408 0.000 1.167 113 P CA 0.425 63.190 63.100 -0.558 0.000 0.763 113 P CB 0.254 31.808 31.700 -0.243 0.000 0.835 114 A N -1.397 121.286 122.820 -0.229 0.000 2.066 114 A HA -0.028 4.291 4.320 -0.000 0.000 0.218 114 A C 1.290 178.626 177.584 -0.413 0.000 1.157 114 A CA 0.859 52.721 52.037 -0.291 0.000 0.670 114 A CB -1.298 17.527 19.000 -0.291 0.000 0.804 114 A HN 0.144 nan 8.150 nan 0.000 0.453 115 F N -0.713 119.119 119.950 -0.197 0.000 2.668 115 F HA 0.381 4.908 4.527 -0.000 0.000 0.297 115 F C 1.997 177.708 175.800 -0.148 0.000 1.124 115 F CA 0.173 58.104 58.000 -0.114 0.000 1.353 115 F CB 0.101 39.091 39.000 -0.016 0.000 0.992 115 F HN 0.233 nan 8.300 nan 0.000 0.524 116 A N 0.345 123.036 122.820 -0.216 0.000 1.929 116 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 116 A C 1.855 179.405 177.584 -0.056 0.000 1.176 116 A CA 2.025 53.950 52.037 -0.187 0.000 0.628 116 A CB -0.402 18.388 19.000 -0.350 0.000 0.816 116 A HN 0.414 nan 8.150 nan 0.000 0.444 117 D N -1.047 119.306 120.400 -0.079 0.000 2.392 117 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 117 D C 0.482 176.767 176.300 -0.024 0.000 1.046 117 D CA 0.404 54.374 54.000 -0.050 0.000 0.865 117 D CB -0.151 40.614 40.800 -0.058 0.000 0.969 117 D HN 0.247 nan 8.370 nan 0.000 0.509 118 K N 0.830 121.224 120.400 -0.010 0.000 2.296 118 K HA 0.572 4.892 4.320 -0.000 0.000 0.257 118 K C -0.265 176.448 176.600 0.187 0.000 1.088 118 K CA -0.390 55.940 56.287 0.072 0.000 0.980 118 K CB 1.377 33.887 32.500 0.016 0.000 1.430 118 K HN 0.118 nan 8.250 nan 0.000 0.441 119 G N 1.415 110.276 108.800 0.101 0.000 2.566 119 G HA2 0.529 4.489 3.960 -0.000 0.000 0.311 119 G HA3 0.529 4.489 3.960 -0.000 0.000 0.311 119 G C -0.428 174.666 174.900 0.323 0.000 1.322 119 G CA -0.355 44.790 45.100 0.075 0.000 0.969 119 G HN 0.382 nan 8.290 nan 0.000 0.490 120 T N -1.558 113.258 114.554 0.436 0.000 2.804 120 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 120 T C 1.306 176.268 174.700 0.436 0.000 1.099 120 T CA -0.623 61.725 62.100 0.412 0.000 1.011 120 T CB 1.845 70.866 68.868 0.255 0.000 1.291 120 T HN 0.565 nan 8.240 nan 0.000 0.523 121 K N 0.238 120.787 120.400 0.248 0.000 2.147 121 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 121 K C 0.934 177.693 176.600 0.264 0.000 1.049 121 K CA 1.638 58.040 56.287 0.191 0.000 0.936 121 K CB -0.300 32.250 32.500 0.083 0.000 0.722 121 K HN 0.467 nan 8.250 nan 0.000 0.446 122 D N 0.811 121.355 120.400 0.241 0.000 2.183 122 D HA -0.001 4.638 4.640 -0.000 0.000 0.205 122 D C 0.189 176.640 176.300 0.251 0.000 0.962 122 D CA 0.911 55.042 54.000 0.219 0.000 0.849 122 D CB 0.378 41.281 40.800 0.171 0.000 0.978 122 D HN 0.172 nan 8.370 nan 0.000 0.488 123 K N -0.017 120.536 120.400 0.256 0.000 2.565 123 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 123 K C -1.723 175.015 176.600 0.230 0.000 0.956 123 K CA -0.529 55.830 56.287 0.119 0.000 0.809 123 K CB 1.346 33.800 32.500 -0.076 0.000 1.267 123 K HN -0.108 nan 8.250 nan 0.000 0.438 124 F N 0.940 120.930 119.950 0.066 0.000 2.685 124 F HA 0.523 5.049 4.527 -0.000 0.000 0.315 124 F C -1.664 174.189 175.800 0.088 0.000 1.126 124 F CA -1.308 56.727 58.000 0.057 0.000 0.950 124 F CB 0.562 39.610 39.000 0.080 0.000 1.360 124 F HN 0.383 nan 8.300 nan 0.000 0.469 125 Y N 2.165 122.553 120.300 0.146 0.000 2.320 125 Y HA 0.775 5.325 4.550 -0.000 0.000 0.324 125 Y C -1.029 174.959 175.900 0.146 0.000 1.190 125 Y CA -1.635 56.515 58.100 0.083 0.000 1.215 125 Y CB 1.120 39.636 38.460 0.094 0.000 1.221 125 Y HN 0.597 nan 8.280 nan 0.000 0.486 126 I N 5.249 125.439 120.570 -0.634 0.000 2.466 126 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 126 I C -0.177 175.378 176.117 -0.938 0.000 1.026 126 I CA -0.714 60.268 61.300 -0.530 0.000 1.078 126 I CB 1.950 39.846 38.000 -0.173 0.000 1.249 126 I HN 0.690 nan 8.210 nan 0.000 0.429 127 D N 4.767 124.817 120.400 -0.583 0.000 2.336 127 D HA -0.144 4.496 4.640 -0.000 0.000 0.229 127 D C 0.246 176.513 176.300 -0.055 0.000 1.061 127 D CA 0.097 53.904 54.000 -0.321 0.000 0.875 127 D CB -0.071 40.722 40.800 -0.011 0.000 0.904 127 D HN 0.362 nan 8.370 nan 0.000 0.525 128 Y N 2.127 122.331 120.300 -0.160 0.000 2.397 128 Y HA 0.007 4.557 4.550 -0.000 0.000 0.335 128 Y C 1.705 177.584 175.900 -0.036 0.000 1.213 128 Y CA -0.159 57.896 58.100 -0.076 0.000 1.391 128 Y CB 0.862 39.282 38.460 -0.068 0.000 1.293 128 Y HN -0.212 nan 8.280 nan 0.000 0.557 129 Q N 2.745 122.037 119.800 -0.847 0.000 1.956 129 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 129 Q C -0.316 175.479 176.000 -0.340 0.000 0.998 129 Q CA 2.015 57.477 55.803 -0.567 0.000 0.855 129 Q CB -0.523 27.830 28.738 -0.643 0.000 0.928 129 Q HN 0.783 nan 8.270 nan 0.000 0.418 130 N N -0.329 118.143 118.700 -0.379 0.000 2.621 130 N HA 0.188 4.928 4.740 -0.000 0.000 0.271 130 N C -0.408 175.247 175.510 0.241 0.000 1.181 130 N CA -0.172 52.868 53.050 -0.015 0.000 0.805 130 N CB 0.584 39.054 38.487 -0.029 0.000 1.351 130 N HN 0.177 nan 8.380 nan 0.000 0.539 131 L N -0.949 120.450 121.223 0.293 0.000 2.978 131 L HA 0.516 4.856 4.340 -0.000 0.000 0.239 131 L C 0.312 177.273 176.870 0.152 0.000 1.293 131 L CA -0.461 54.524 54.840 0.241 0.000 1.085 131 L CB 0.232 42.396 42.059 0.175 0.000 1.432 131 L HN 0.167 nan 8.230 nan 0.000 0.512 132 S N -0.026 115.746 115.700 0.119 0.000 2.427 132 S HA 0.129 4.599 4.470 -0.000 0.000 0.224 132 S C 1.201 175.802 174.600 0.002 0.000 1.047 132 S CA 0.509 58.754 58.200 0.076 0.000 0.953 132 S CB 0.113 63.325 63.200 0.020 0.000 0.824 132 S HN 0.463 nan 8.310 nan 0.000 0.502 133 K N 1.440 121.848 120.400 0.015 0.000 2.969 133 K HA 0.373 4.693 4.320 -0.000 0.000 0.222 133 K C -0.186 176.438 176.600 0.040 0.000 1.172 133 K CA 0.012 56.297 56.287 -0.002 0.000 1.192 133 K CB 0.657 33.149 32.500 -0.013 0.000 1.111 133 K HN 0.105 nan 8.250 nan 0.000 0.457 134 V N -0.590 119.363 119.914 0.065 0.000 3.102 134 V HA 0.023 4.143 4.120 -0.000 0.000 0.225 134 V C 0.416 176.534 176.094 0.041 0.000 1.301 134 V CA -0.083 62.249 62.300 0.053 0.000 1.308 134 V CB 1.165 33.022 31.823 0.056 0.000 1.129 134 V HN 0.151 nan 8.190 nan 0.000 0.502 135 V N 0.316 120.268 119.914 0.063 0.000 2.539 135 V HA 0.705 4.825 4.120 -0.000 0.000 0.292 135 V C -0.345 175.812 176.094 0.105 0.000 1.045 135 V CA -0.599 61.730 62.300 0.049 0.000 0.945 135 V CB 1.483 33.312 31.823 0.010 0.000 0.993 135 V HN 0.490 nan 8.190 nan 0.000 0.464 136 R N 3.443 123.971 120.500 0.046 0.000 2.628 136 R HA 0.520 4.859 4.340 -0.000 0.000 0.288 136 R C -2.906 173.374 176.300 -0.034 0.000 0.980 136 R CA -2.190 53.956 56.100 0.077 0.000 0.891 136 R CB 2.439 32.769 30.300 0.050 0.000 1.188 136 R HN 0.577 nan 8.270 nan 0.000 0.450 137 P HA -0.112 nan 4.420 nan 0.000 0.241 137 P C 0.174 177.397 177.300 -0.128 0.000 1.093 137 P CA 1.851 64.885 63.100 -0.111 0.000 0.843 137 P CB 0.129 31.795 31.700 -0.056 0.000 0.760 138 G N 2.522 111.199 108.800 -0.206 0.000 2.545 138 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.195 138 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.195 138 G C 0.265 174.861 174.900 -0.508 0.000 1.009 138 G CA -0.526 44.404 45.100 -0.283 0.000 0.703 138 G HN 0.519 nan 8.290 nan 0.000 0.479 139 N N -0.032 118.444 118.700 -0.373 0.000 2.415 139 N HA 0.512 5.252 4.740 -0.000 0.000 0.248 139 N C -0.793 174.418 175.510 -0.498 0.000 1.271 139 N CA 0.174 53.001 53.050 -0.372 0.000 0.913 139 N CB 0.352 38.762 38.487 -0.128 0.000 1.129 139 N HN 0.294 nan 8.380 nan 0.000 0.444 140 Y N 0.611 120.868 120.300 -0.072 0.000 2.341 140 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 140 Y C -0.043 175.727 175.900 -0.218 0.000 1.014 140 Y CA -0.738 57.227 58.100 -0.225 0.000 1.111 140 Y CB 0.809 39.022 38.460 -0.412 0.000 1.194 140 Y HN 0.221 nan 8.280 nan 0.000 0.462 141 I N 4.085 124.602 120.570 -0.089 0.000 2.339 141 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 141 I C -1.172 174.907 176.117 -0.065 0.000 0.994 141 I CA -0.857 60.440 61.300 -0.005 0.000 1.191 141 I CB 0.596 38.605 38.000 0.014 0.000 1.343 141 I HN 0.476 nan 8.210 nan 0.000 0.458 142 Y N 6.647 126.984 120.300 0.063 0.000 2.404 142 Y HA 0.421 4.971 4.550 -0.001 0.000 0.344 142 Y C 0.197 176.131 175.900 0.057 0.000 0.970 142 Y CA -0.698 57.432 58.100 0.050 0.000 1.180 142 Y CB 0.483 38.963 38.460 0.034 0.000 1.138 142 Y HN 0.282 nan 8.280 nan 0.000 0.510 143 I N 2.898 123.560 120.570 0.155 0.000 2.412 143 I HA 0.197 4.367 4.170 -0.000 0.000 0.296 143 I C 0.035 176.210 176.117 0.097 0.000 0.987 143 I CA -0.917 60.466 61.300 0.138 0.000 1.180 143 I CB 1.434 39.520 38.000 0.142 0.000 1.340 143 I HN 0.628 nan 8.210 nan 0.000 0.455 144 D N 4.714 125.182 120.400 0.113 0.000 2.990 144 D HA -0.197 4.442 4.640 -0.000 0.000 0.245 144 D C 0.025 176.358 176.300 0.055 0.000 1.120 144 D CA 0.669 54.725 54.000 0.094 0.000 0.838 144 D CB -0.721 40.139 40.800 0.100 0.000 1.000 144 D HN 0.745 nan 8.370 nan 0.000 0.420 145 D N 0.205 120.655 120.400 0.083 0.000 2.811 145 D HA -0.190 4.450 4.640 -0.000 0.000 0.231 145 D C 1.341 177.670 176.300 0.047 0.000 1.157 145 D CA 2.486 56.522 54.000 0.061 0.000 0.716 145 D CB -1.352 39.474 40.800 0.044 0.000 1.077 145 D HN 1.175 nan 8.370 nan 0.000 0.428 146 G N -0.900 107.952 108.800 0.087 0.000 2.205 146 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.261 146 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.261 146 G C 1.303 176.234 174.900 0.052 0.000 0.980 146 G CA 0.440 45.623 45.100 0.138 0.000 0.632 146 G HN 0.514 nan 8.290 nan 0.000 0.533 147 I N -0.420 120.115 120.570 -0.058 0.000 2.208 147 I HA 0.011 4.181 4.170 -0.000 0.000 0.245 147 I C 1.460 177.459 176.117 -0.197 0.000 1.097 147 I CA 1.004 62.191 61.300 -0.189 0.000 1.363 147 I CB -0.113 37.635 38.000 -0.420 0.000 1.051 147 I HN 0.278 nan 8.210 nan 0.000 0.413 148 L N 0.969 122.096 121.223 -0.159 0.000 2.309 148 L HA 0.516 4.855 4.340 -0.000 0.000 0.282 148 L C -0.597 176.244 176.870 -0.048 0.000 1.036 148 L CA -0.055 54.739 54.840 -0.077 0.000 0.806 148 L CB 1.193 43.247 42.059 -0.008 0.000 1.220 148 L HN -0.067 nan 8.230 nan 0.000 0.429 149 I N 5.740 126.264 120.570 -0.078 0.000 2.465 149 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 149 I C -1.057 175.024 176.117 -0.060 0.000 1.014 149 I CA -0.589 60.618 61.300 -0.155 0.000 1.093 149 I CB 1.795 39.634 38.000 -0.269 0.000 1.267 149 I HN 0.457 nan 8.210 nan 0.000 0.431 150 L N 6.165 127.358 121.223 -0.049 0.000 2.333 150 L HA 0.496 4.835 4.340 -0.000 0.000 0.280 150 L C -0.453 176.396 176.870 -0.035 0.000 1.004 150 L CA -0.517 54.314 54.840 -0.015 0.000 0.820 150 L CB 1.831 43.899 42.059 0.015 0.000 1.247 150 L HN 0.548 nan 8.230 nan 0.000 0.416 151 Q N 2.266 122.037 119.800 -0.047 0.000 2.290 151 Q HA 0.479 4.819 4.340 -0.000 0.000 0.259 151 Q C -1.122 174.776 176.000 -0.169 0.000 0.941 151 Q CA -0.693 55.030 55.803 -0.133 0.000 0.912 151 Q CB 2.125 30.810 28.738 -0.089 0.000 1.244 151 Q HN 0.469 nan 8.270 nan 0.000 0.441 152 V N 4.311 124.095 119.914 -0.215 0.000 2.583 152 V HA 0.025 4.145 4.120 -0.000 0.000 0.287 152 V C 0.336 176.310 176.094 -0.199 0.000 1.051 152 V CA -0.043 62.130 62.300 -0.211 0.000 1.010 152 V CB 1.419 33.103 31.823 -0.232 0.000 0.988 152 V HN 0.913 nan 8.190 nan 0.000 0.478 153 Q N 2.069 121.759 119.800 -0.184 0.000 2.499 153 Q HA 0.235 4.575 4.340 -0.000 0.000 0.213 153 Q C 0.562 176.482 176.000 -0.133 0.000 0.929 153 Q CA 0.847 56.566 55.803 -0.140 0.000 0.904 153 Q CB 0.644 29.315 28.738 -0.112 0.000 1.052 153 Q HN 0.999 nan 8.270 nan 0.000 0.589 154 S N -0.954 114.653 115.700 -0.156 0.000 2.570 154 S HA 0.462 4.931 4.470 -0.000 0.000 0.270 154 S C -1.176 173.308 174.600 -0.194 0.000 1.149 154 S CA -1.069 57.054 58.200 -0.128 0.000 0.837 154 S CB 1.007 64.192 63.200 -0.025 0.000 1.124 154 S HN 0.172 nan 8.310 nan 0.000 0.465 155 H N 0.706 119.775 119.070 -0.001 0.000 2.481 155 H HA 0.508 5.064 4.556 -0.000 0.000 0.339 155 H C 0.396 175.730 175.328 0.010 0.000 1.131 155 H CA -0.268 55.783 56.048 0.004 0.000 1.301 155 H CB 1.519 31.279 29.762 -0.002 0.000 1.476 155 H HN 0.833 nan 8.280 nan 0.000 0.529 156 E N 0.841 121.115 120.200 0.123 0.000 3.312 156 E HA -0.003 4.347 4.350 -0.000 0.000 0.178 156 E C -0.015 176.609 176.600 0.039 0.000 1.204 156 E CA 0.019 56.455 56.400 0.060 0.000 1.335 156 E CB 0.458 30.174 29.700 0.027 0.000 1.680 156 E HN 0.523 nan 8.360 nan 0.000 0.503 157 D N 0.594 121.011 120.400 0.028 0.000 2.424 157 D HA 0.094 4.734 4.640 -0.000 0.000 0.220 157 D C -0.403 175.913 176.300 0.027 0.000 1.150 157 D CA 0.092 54.100 54.000 0.014 0.000 0.831 157 D CB 0.626 41.421 40.800 -0.009 0.000 0.981 157 D HN 0.058 nan 8.370 nan 0.000 0.500 158 E N -0.469 119.760 120.200 0.048 0.000 3.547 158 E HA -0.290 4.060 4.350 -0.000 0.000 0.300 158 E C 0.860 177.494 176.600 0.056 0.000 0.857 158 E CA 1.092 57.519 56.400 0.045 0.000 1.039 158 E CB -1.032 28.676 29.700 0.014 0.000 1.524 158 E HN 0.547 nan 8.360 nan 0.000 0.457 159 Q N -1.418 118.415 119.800 0.054 0.000 2.546 159 Q HA 0.109 4.449 4.340 -0.000 0.000 0.226 159 Q C 0.077 176.094 176.000 0.029 0.000 0.769 159 Q CA 0.520 56.353 55.803 0.050 0.000 0.954 159 Q CB 0.614 29.381 28.738 0.048 0.000 1.319 159 Q HN 0.060 nan 8.270 nan 0.000 0.534 160 T N 2.791 117.349 114.554 0.007 0.000 2.817 160 T HA 0.515 4.864 4.350 -0.000 0.000 0.293 160 T C -0.419 174.303 174.700 0.037 0.000 0.964 160 T CA -0.025 62.067 62.100 -0.014 0.000 1.085 160 T CB 0.517 69.334 68.868 -0.085 0.000 0.921 160 T HN 0.054 nan 8.240 nan 0.000 0.502 161 L N 2.353 123.600 121.223 0.040 0.000 2.365 161 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 161 L C 0.330 177.218 176.870 0.030 0.000 1.000 161 L CA -0.998 53.838 54.840 -0.006 0.000 0.819 161 L CB 2.030 44.027 42.059 -0.105 0.000 1.284 161 L HN 0.594 nan 8.230 nan 0.000 0.418 162 E N 1.743 121.936 120.200 -0.012 0.000 2.257 162 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 162 E C -1.379 175.061 176.600 -0.266 0.000 1.049 162 E CA -0.287 55.995 56.400 -0.198 0.000 0.876 162 E CB 0.854 30.506 29.700 -0.081 0.000 1.035 162 E HN 0.571 nan 8.360 nan 0.000 0.419 163 C N 3.211 122.294 119.300 -0.362 0.000 2.712 163 C HA 0.479 4.939 4.460 -0.000 0.000 0.308 163 C C -0.378 174.489 174.990 -0.205 0.000 1.201 163 C CA -0.664 58.213 59.018 -0.235 0.000 1.554 163 C CB 1.908 29.540 27.740 -0.180 0.000 2.117 163 C HN 0.702 nan 8.230 nan 0.000 0.480 164 T N 1.987 116.463 114.554 -0.130 0.000 2.794 164 T HA 0.457 4.807 4.350 -0.000 0.000 0.280 164 T C -0.307 174.366 174.700 -0.044 0.000 0.987 164 T CA -0.366 61.681 62.100 -0.087 0.000 0.993 164 T CB 1.130 69.958 68.868 -0.067 0.000 0.939 164 T HN 0.439 nan 8.240 nan 0.000 0.449 165 V N 4.165 124.063 119.914 -0.026 0.000 2.368 165 V HA 0.171 4.291 4.120 -0.000 0.000 0.266 165 V C 1.755 177.847 176.094 -0.003 0.000 1.045 165 V CA -0.384 61.916 62.300 0.000 0.000 0.899 165 V CB 0.204 32.037 31.823 0.017 0.000 1.006 165 V HN 1.168 nan 8.190 nan 0.000 0.470 166 T N 1.360 115.912 114.554 -0.002 0.000 3.023 166 T HA 0.024 4.373 4.350 -0.000 0.000 0.266 166 T C 0.540 175.234 174.700 -0.011 0.000 1.093 166 T CA 0.682 62.779 62.100 -0.006 0.000 1.129 166 T CB -0.375 68.488 68.868 -0.008 0.000 0.899 166 T HN 0.804 nan 8.240 nan 0.000 0.491 167 N N -0.600 118.097 118.700 -0.006 0.000 2.484 167 N HA 0.434 5.174 4.740 -0.000 0.000 0.269 167 N C -1.699 173.824 175.510 0.022 0.000 1.237 167 N CA -0.891 52.159 53.050 -0.000 0.000 0.838 167 N CB 1.573 40.052 38.487 -0.013 0.000 1.593 167 N HN -0.109 nan 8.380 nan 0.000 0.485 168 S N 0.513 116.228 115.700 0.025 0.000 2.505 168 S HA 0.270 4.740 4.470 -0.000 0.000 0.276 168 S C -0.927 173.731 174.600 0.097 0.000 1.274 168 S CA -0.029 58.192 58.200 0.035 0.000 1.053 168 S CB -0.398 62.807 63.200 0.008 0.000 0.919 168 S HN 0.708 nan 8.310 nan 0.000 0.490 169 H N 0.762 119.804 119.070 -0.047 0.000 3.123 169 H HA 0.304 4.859 4.556 -0.000 0.000 0.346 169 H C -1.245 174.033 175.328 -0.084 0.000 1.138 169 H CA -0.352 55.663 56.048 -0.055 0.000 1.273 169 H CB 0.860 30.597 29.762 -0.041 0.000 1.926 169 H HN 0.483 nan 8.280 nan 0.000 0.524 170 T N 6.251 120.399 114.554 -0.676 0.000 2.733 170 T HA 0.408 4.758 4.350 -0.000 0.000 0.294 170 T C 0.298 174.636 174.700 -0.604 0.000 0.956 170 T CA -0.556 61.238 62.100 -0.511 0.000 0.987 170 T CB -0.366 68.294 68.868 -0.346 0.000 0.920 170 T HN 0.470 nan 8.240 nan 0.000 0.470 171 I N 0.472 120.791 120.570 -0.418 0.000 2.377 171 I HA 0.642 4.811 4.170 -0.000 0.000 0.293 171 I C 0.376 176.248 176.117 -0.408 0.000 0.987 171 I CA -0.676 60.433 61.300 -0.318 0.000 1.185 171 I CB 1.413 39.253 38.000 -0.267 0.000 1.341 171 I HN 0.342 nan 8.210 nan 0.000 0.455 172 S N 3.334 118.926 115.700 -0.181 0.000 2.607 172 S HA 0.222 4.692 4.470 -0.000 0.000 0.272 172 S C -0.153 174.514 174.600 0.111 0.000 1.166 172 S CA -0.634 57.517 58.200 -0.082 0.000 1.021 172 S CB 0.332 63.524 63.200 -0.013 0.000 1.113 172 S HN 0.658 nan 8.310 nan 0.000 0.531 173 D N 1.925 122.461 120.400 0.227 0.000 2.399 173 D HA 0.103 4.742 4.640 -0.000 0.000 0.241 173 D C 0.105 176.586 176.300 0.301 0.000 1.133 173 D CA 0.137 54.343 54.000 0.343 0.000 0.890 173 D CB 0.195 41.128 40.800 0.223 0.000 1.201 173 D HN 0.545 nan 8.370 nan 0.000 0.432 174 R N 0.055 120.715 120.500 0.268 0.000 2.800 174 R HA -0.258 4.082 4.340 -0.000 0.000 0.246 174 R C -0.679 175.762 176.300 0.235 0.000 0.855 174 R CA 0.383 56.605 56.100 0.202 0.000 0.631 174 R CB -1.267 29.096 30.300 0.105 0.000 1.386 174 R HN 0.144 nan 8.270 nan 0.000 0.519 175 R N 1.435 122.080 120.500 0.241 0.000 2.539 175 R HA 0.312 4.652 4.340 -0.000 0.000 0.275 175 R C 0.778 177.187 176.300 0.182 0.000 1.077 175 R CA 0.085 56.312 56.100 0.212 0.000 1.097 175 R CB 1.058 31.466 30.300 0.181 0.000 1.018 175 R HN 0.575 nan 8.270 nan 0.000 0.483 176 G N 1.327 110.235 108.800 0.179 0.000 2.356 176 G HA2 0.311 4.271 3.960 -0.000 0.000 0.273 176 G HA3 0.311 4.271 3.960 -0.000 0.000 0.273 176 G C -0.858 174.134 174.900 0.154 0.000 1.213 176 G CA -0.294 44.907 45.100 0.167 0.000 0.955 176 G HN 0.412 nan 8.290 nan 0.000 0.454 177 V N 4.235 124.229 119.914 0.134 0.000 2.417 177 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 177 V C -0.619 175.530 176.094 0.091 0.000 1.024 177 V CA -1.179 61.196 62.300 0.125 0.000 0.861 177 V CB 1.213 33.106 31.823 0.117 0.000 0.985 177 V HN 0.715 nan 8.190 nan 0.000 0.436 178 N N 6.645 125.417 118.700 0.119 0.000 2.314 178 N HA 0.514 5.253 4.740 -0.000 0.000 0.304 178 N C -1.705 173.843 175.510 0.062 0.000 1.073 178 N CA -0.651 52.441 53.050 0.071 0.000 0.822 178 N CB 2.262 40.795 38.487 0.076 0.000 1.280 178 N HN 0.434 nan 8.380 nan 0.000 0.489 179 L N 3.284 124.496 121.223 -0.018 0.000 2.388 179 L HA 0.442 4.781 4.340 -0.000 0.000 0.267 179 L C -2.401 174.430 176.870 -0.064 0.000 0.995 179 L CA -1.690 53.142 54.840 -0.013 0.000 0.864 179 L CB 0.985 43.005 42.059 -0.065 0.000 1.216 179 L HN 0.235 nan 8.230 nan 0.000 0.430 180 P HA 0.333 nan 4.420 nan 0.000 0.281 180 P C 0.796 178.042 177.300 -0.091 0.000 1.252 180 P CA 0.080 63.099 63.100 -0.135 0.000 0.778 180 P CB 1.115 32.662 31.700 -0.256 0.000 0.895 181 G N 2.042 110.778 108.800 -0.107 0.000 2.198 181 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 181 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 181 G C 0.693 175.551 174.900 -0.069 0.000 1.025 181 G CA 0.234 45.260 45.100 -0.124 0.000 0.769 181 G HN 0.572 nan 8.290 nan 0.000 0.507 182 C N -0.852 118.417 119.300 -0.053 0.000 2.935 182 C HA 0.415 4.875 4.460 -0.000 0.000 0.308 182 C C 0.991 175.965 174.990 -0.027 0.000 1.263 182 C CA 0.307 59.302 59.018 -0.038 0.000 1.738 182 C CB -0.340 27.369 27.740 -0.052 0.000 2.237 182 C HN 0.921 nan 8.230 nan 0.000 0.600 183 D N 1.053 121.439 120.400 -0.024 0.000 3.908 183 D HA -0.141 4.499 4.640 -0.000 0.000 0.237 183 D C -0.080 176.224 176.300 0.008 0.000 1.091 183 D CA 0.572 54.572 54.000 -0.000 0.000 1.147 183 D CB -0.462 40.345 40.800 0.012 0.000 0.857 183 D HN 0.423 nan 8.370 nan 0.000 0.410 184 V N 0.803 120.714 119.914 -0.005 0.000 2.811 184 V HA 0.337 4.457 4.120 -0.000 0.000 0.302 184 V C 0.897 177.054 176.094 0.104 0.000 1.063 184 V CA -0.229 62.091 62.300 0.033 0.000 1.088 184 V CB 1.604 33.407 31.823 -0.033 0.000 0.982 184 V HN 0.462 nan 8.190 nan 0.000 0.485 185 D N 3.697 124.217 120.400 0.199 0.000 2.631 185 D HA 0.476 5.116 4.640 -0.000 0.000 0.227 185 D C -0.566 175.784 176.300 0.084 0.000 1.146 185 D CA 0.113 54.183 54.000 0.117 0.000 1.009 185 D CB -0.439 40.415 40.800 0.090 0.000 1.057 185 D HN 0.646 nan 8.370 nan 0.000 0.509 186 L N 3.314 124.578 121.223 0.067 0.000 2.410 186 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 186 L C -1.869 175.016 176.870 0.024 0.000 0.983 186 L CA -1.833 53.029 54.840 0.037 0.000 0.822 186 L CB 2.029 44.111 42.059 0.038 0.000 1.285 186 L HN 0.162 nan 8.230 nan 0.000 0.409 187 P HA 0.154 nan 4.420 nan 0.000 0.274 187 P C 0.296 177.614 177.300 0.031 0.000 1.260 187 P CA -0.409 62.705 63.100 0.022 0.000 0.793 187 P CB 1.031 32.742 31.700 0.017 0.000 1.048 188 A N 0.566 123.406 122.820 0.034 0.000 1.873 188 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 188 A C 1.011 178.622 177.584 0.046 0.000 1.186 188 A CA 1.733 53.795 52.037 0.042 0.000 0.616 188 A CB -0.639 18.383 19.000 0.037 0.000 0.823 188 A HN 0.425 nan 8.150 nan 0.000 0.442 189 V N 0.913 120.850 119.914 0.038 0.000 2.532 189 V HA 0.525 4.645 4.120 -0.000 0.000 0.294 189 V C -0.139 175.976 176.094 0.035 0.000 1.036 189 V CA -0.130 62.193 62.300 0.039 0.000 0.876 189 V CB 1.460 33.304 31.823 0.036 0.000 1.012 189 V HN 0.691 nan 8.190 nan 0.000 0.432 190 S N 5.706 121.429 115.700 0.038 0.000 2.713 190 S HA 0.736 5.206 4.470 -0.000 0.000 0.277 190 S C 1.444 176.067 174.600 0.038 0.000 1.168 190 S CA 0.017 58.237 58.200 0.034 0.000 0.994 190 S CB 1.697 64.917 63.200 0.033 0.000 1.054 190 S HN 1.633 nan 8.310 nan 0.000 0.555 191 A N 0.331 123.171 122.820 0.033 0.000 2.015 191 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 191 A C 1.875 179.489 177.584 0.049 0.000 1.163 191 A CA 0.940 52.998 52.037 0.035 0.000 0.646 191 A CB -0.704 18.311 19.000 0.025 0.000 0.806 191 A HN 0.807 nan 8.150 nan 0.000 0.448 192 K N -0.384 120.048 120.400 0.055 0.000 2.569 192 K HA -0.000 4.320 4.320 -0.000 0.000 0.193 192 K C -0.037 176.622 176.600 0.098 0.000 1.026 192 K CA 0.587 56.921 56.287 0.077 0.000 1.093 192 K CB 0.127 32.671 32.500 0.072 0.000 0.849 192 K HN 0.367 nan 8.250 nan 0.000 0.509 193 D N -0.802 119.647 120.400 0.080 0.000 2.448 193 D HA 0.026 4.666 4.640 -0.000 0.000 0.256 193 D C 1.406 177.744 176.300 0.064 0.000 1.108 193 D CA 0.158 54.202 54.000 0.074 0.000 0.848 193 D CB 0.398 41.234 40.800 0.060 0.000 1.281 193 D HN -0.006 nan 8.370 nan 0.000 0.509 194 R N 0.762 121.300 120.500 0.064 0.000 2.153 194 R HA 0.012 4.352 4.340 -0.000 0.000 0.218 194 R C 1.709 178.058 176.300 0.081 0.000 1.072 194 R CA 0.708 56.843 56.100 0.058 0.000 0.990 194 R CB 0.291 30.619 30.300 0.046 0.000 0.889 194 R HN -0.055 nan 8.270 nan 0.000 0.452 195 V N 0.526 120.505 119.914 0.109 0.000 2.649 195 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 195 V C 1.218 177.492 176.094 0.300 0.000 1.054 195 V CA 1.463 63.859 62.300 0.160 0.000 1.073 195 V CB -0.211 31.669 31.823 0.094 0.000 0.699 195 V HN 0.223 nan 8.190 nan 0.000 0.463 196 D N 0.719 121.274 120.400 0.258 0.000 2.117 196 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 196 D C 2.095 178.390 176.300 -0.008 0.000 0.982 196 D CA 1.240 55.330 54.000 0.150 0.000 0.828 196 D CB -0.224 40.598 40.800 0.037 0.000 0.967 196 D HN 0.315 nan 8.370 nan 0.000 0.464 197 L N 0.079 121.302 121.223 -0.000 0.000 2.109 197 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 197 L C 2.415 179.299 176.870 0.024 0.000 1.086 197 L CA 0.751 55.573 54.840 -0.031 0.000 0.760 197 L CB -0.289 41.760 42.059 -0.018 0.000 0.910 197 L HN -0.009 nan 8.230 nan 0.000 0.437 198 Q N 0.197 120.050 119.800 0.088 0.000 2.084 198 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 198 Q C 2.062 178.148 176.000 0.145 0.000 0.978 198 Q CA 1.895 57.760 55.803 0.104 0.000 0.844 198 Q CB -0.407 28.405 28.738 0.122 0.000 0.898 198 Q HN 0.396 nan 8.270 nan 0.000 0.426 199 F N -0.077 119.921 119.950 0.080 0.000 2.216 199 F HA 0.001 4.528 4.527 -0.001 0.000 0.300 199 F C 1.841 177.648 175.800 0.012 0.000 1.085 199 F CA 1.719 59.784 58.000 0.109 0.000 1.326 199 F CB -0.584 38.559 39.000 0.238 0.000 1.027 199 F HN 0.206 nan 8.300 nan 0.000 0.497 200 G N -0.438 108.374 108.800 0.020 0.000 2.402 200 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 200 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 200 G C 1.709 176.542 174.900 -0.112 0.000 1.162 200 G CA 1.126 46.166 45.100 -0.101 0.000 0.777 200 G HN 0.305 nan 8.290 nan 0.000 0.539 201 V N 0.692 120.563 119.914 -0.073 0.000 2.358 201 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 201 V C 2.580 178.623 176.094 -0.085 0.000 1.047 201 V CA 2.040 64.301 62.300 -0.064 0.000 1.035 201 V CB -0.519 31.286 31.823 -0.031 0.000 0.658 201 V HN 0.433 nan 8.190 nan 0.000 0.452 202 E N -0.360 119.776 120.200 -0.106 0.000 2.150 202 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 202 E C 2.277 178.760 176.600 -0.196 0.000 0.985 202 E CA 0.880 57.201 56.400 -0.131 0.000 0.814 202 E CB -0.021 29.608 29.700 -0.118 0.000 0.752 202 E HN 0.530 nan 8.360 nan 0.000 0.466 203 Q N -0.949 118.681 119.800 -0.283 0.000 2.376 203 Q HA 0.086 4.426 4.340 -0.000 0.000 0.206 203 Q C 0.827 176.734 176.000 -0.155 0.000 0.921 203 Q CA 0.817 56.459 55.803 -0.269 0.000 0.911 203 Q CB 1.340 29.835 28.738 -0.405 0.000 1.032 203 Q HN 0.324 nan 8.270 nan 0.000 0.510 204 G N 1.764 110.485 108.800 -0.131 0.000 2.520 204 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 204 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 204 G C 0.159 175.007 174.900 -0.086 0.000 1.140 204 G CA 0.165 45.210 45.100 -0.091 0.000 1.012 204 G HN 0.249 nan 8.290 nan 0.000 0.511 205 V N -2.145 117.710 119.914 -0.097 0.000 2.924 205 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 205 V C 1.159 177.195 176.094 -0.095 0.000 1.073 205 V CA 0.486 62.726 62.300 -0.100 0.000 1.098 205 V CB 1.279 33.025 31.823 -0.130 0.000 1.000 205 V HN 0.220 nan 8.190 nan 0.000 0.484 206 D N 2.727 123.067 120.400 -0.100 0.000 2.183 206 D HA 0.119 4.759 4.640 -0.000 0.000 0.205 206 D C 0.705 176.941 176.300 -0.106 0.000 0.962 206 D CA 1.743 55.692 54.000 -0.086 0.000 0.849 206 D CB 0.315 41.073 40.800 -0.070 0.000 0.978 206 D HN 0.825 nan 8.370 nan 0.000 0.488 207 M N -0.826 118.668 119.600 -0.177 0.000 2.578 207 M HA 0.428 4.908 4.480 -0.000 0.000 0.276 207 M C -1.831 174.273 176.300 -0.327 0.000 1.245 207 M CA -0.843 54.326 55.300 -0.219 0.000 0.871 207 M CB 2.911 35.376 32.600 -0.226 0.000 1.722 207 M HN -0.397 nan 8.290 nan 0.000 0.473 208 I N 2.779 123.204 120.570 -0.241 0.000 2.389 208 I HA 0.371 4.540 4.170 -0.000 0.000 0.288 208 I C -1.306 174.772 176.117 -0.064 0.000 0.999 208 I CA -0.378 60.799 61.300 -0.205 0.000 1.129 208 I CB 1.400 39.338 38.000 -0.103 0.000 1.288 208 I HN 0.637 nan 8.210 nan 0.000 0.444 209 F N 4.947 124.881 119.950 -0.026 0.000 2.499 209 F HA 0.366 4.893 4.527 -0.001 0.000 0.353 209 F C 1.105 176.901 175.800 -0.006 0.000 1.196 209 F CA -1.170 56.824 58.000 -0.011 0.000 1.244 209 F CB -0.019 38.982 39.000 0.002 0.000 1.577 209 F HN 0.459 nan 8.300 nan 0.000 0.614 210 A N 2.161 125.086 122.820 0.174 0.000 2.444 210 A HA 0.409 4.728 4.320 -0.000 0.000 0.273 210 A C 0.683 178.329 177.584 0.103 0.000 1.136 210 A CA -0.141 51.962 52.037 0.110 0.000 0.799 210 A CB -0.105 18.943 19.000 0.079 0.000 1.081 210 A HN 0.507 nan 8.150 nan 0.000 0.509 211 S N 1.304 117.079 115.700 0.125 0.000 2.592 211 S HA 0.461 4.931 4.470 -0.000 0.000 0.271 211 S C -0.065 174.663 174.600 0.213 0.000 1.326 211 S CA -0.142 58.131 58.200 0.123 0.000 1.024 211 S CB -0.197 63.136 63.200 0.222 0.000 0.921 211 S HN 0.716 nan 8.310 nan 0.000 0.527 212 F N 0.247 120.219 119.950 0.038 0.000 2.866 212 F HA -0.158 4.369 4.527 -0.000 0.000 0.254 212 F C 0.073 175.891 175.800 0.030 0.000 1.009 212 F CA -0.140 57.879 58.000 0.032 0.000 0.907 212 F CB -1.332 37.691 39.000 0.038 0.000 0.859 212 F HN 0.354 nan 8.300 nan 0.000 0.842 213 I N 1.897 122.534 120.570 0.112 0.000 2.452 213 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 213 I C 1.502 177.663 176.117 0.074 0.000 1.079 213 I CA 0.364 61.715 61.300 0.084 0.000 1.387 213 I CB 1.169 39.198 38.000 0.047 0.000 1.404 213 I HN 0.486 nan 8.210 nan 0.000 0.522 214 R N 4.004 124.551 120.500 0.078 0.000 2.316 214 R HA 0.231 4.571 4.340 -0.000 0.000 0.201 214 R C 0.288 176.613 176.300 0.042 0.000 0.888 214 R CA -0.070 56.071 56.100 0.067 0.000 1.041 214 R CB 0.445 30.797 30.300 0.085 0.000 1.115 214 R HN 0.589 nan 8.270 nan 0.000 0.559 215 S N -1.373 114.350 115.700 0.038 0.000 2.656 215 S HA 0.652 5.122 4.470 -0.000 0.000 0.273 215 S C 0.427 175.040 174.600 0.023 0.000 1.168 215 S CA -0.526 57.689 58.200 0.026 0.000 0.817 215 S CB 1.506 64.722 63.200 0.027 0.000 1.146 215 S HN 0.062 nan 8.310 nan 0.000 0.475 216 A N 0.117 122.947 122.820 0.016 0.000 2.016 216 A HA 0.099 4.418 4.320 -0.000 0.000 0.217 216 A C 1.865 179.459 177.584 0.016 0.000 1.162 216 A CA 1.433 53.478 52.037 0.014 0.000 0.662 216 A CB -0.903 18.102 19.000 0.008 0.000 0.812 216 A HN 0.921 nan 8.150 nan 0.000 0.450 217 E N -0.418 119.793 120.200 0.018 0.000 2.106 217 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 217 E C 2.148 178.761 176.600 0.022 0.000 0.984 217 E CA 1.168 57.579 56.400 0.018 0.000 0.806 217 E CB -0.124 29.586 29.700 0.018 0.000 0.750 217 E HN 0.771 nan 8.360 nan 0.000 0.458 218 Q N 0.205 120.022 119.800 0.028 0.000 2.124 218 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 218 Q C 2.132 178.151 176.000 0.032 0.000 0.977 218 Q CA 1.618 57.442 55.803 0.034 0.000 0.850 218 Q CB 0.183 28.947 28.738 0.045 0.000 0.901 218 Q HN 0.219 nan 8.270 nan 0.000 0.429 219 V N 0.290 120.222 119.914 0.029 0.000 2.407 219 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 219 V C 2.295 178.401 176.094 0.021 0.000 1.055 219 V CA 1.803 64.119 62.300 0.026 0.000 1.049 219 V CB -1.185 30.652 31.823 0.023 0.000 0.662 219 V HN 0.585 nan 8.190 nan 0.000 0.455 220 G N -0.446 108.365 108.800 0.018 0.000 2.443 220 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 220 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 220 G C 1.121 176.030 174.900 0.016 0.000 1.131 220 G CA 0.812 45.921 45.100 0.015 0.000 0.775 220 G HN 0.510 nan 8.290 nan 0.000 0.547 221 D N -0.196 120.215 120.400 0.019 0.000 2.277 221 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 221 D C 2.599 178.911 176.300 0.020 0.000 0.962 221 D CA 0.137 54.149 54.000 0.020 0.000 0.865 221 D CB 0.270 41.083 40.800 0.023 0.000 0.939 221 D HN 0.222 nan 8.370 nan 0.000 0.510 222 V N 0.242 120.168 119.914 0.021 0.000 2.488 222 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 222 V C 2.420 178.521 176.094 0.010 0.000 1.046 222 V CA 1.042 63.352 62.300 0.017 0.000 1.053 222 V CB -0.245 31.591 31.823 0.021 0.000 0.679 222 V HN 0.070 nan 8.190 nan 0.000 0.458 223 R N 0.270 120.776 120.500 0.010 0.000 2.092 223 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 223 R C 2.315 178.619 176.300 0.007 0.000 1.119 223 R CA 1.319 57.423 56.100 0.007 0.000 0.970 223 R CB -0.067 30.238 30.300 0.008 0.000 0.864 223 R HN 0.428 nan 8.270 nan 0.000 0.440 224 K N -0.382 120.024 120.400 0.010 0.000 2.148 224 K HA -0.048 4.271 4.320 -0.000 0.000 0.204 224 K C 1.919 178.525 176.600 0.011 0.000 1.050 224 K CA 1.206 57.499 56.287 0.010 0.000 0.942 224 K CB 0.011 32.518 32.500 0.012 0.000 0.724 224 K HN 0.182 nan 8.250 nan 0.000 0.446 225 A N 0.956 123.783 122.820 0.012 0.000 1.968 225 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 225 A C 1.991 179.581 177.584 0.010 0.000 1.169 225 A CA 1.037 53.082 52.037 0.014 0.000 0.638 225 A CB -0.389 18.621 19.000 0.016 0.000 0.812 225 A HN 0.135 nan 8.150 nan 0.000 0.446 226 L N -1.281 119.944 121.223 0.003 0.000 2.131 226 L HA 0.207 4.547 4.340 -0.000 0.000 0.206 226 L C 1.621 178.491 176.870 0.000 0.000 1.087 226 L CA 0.565 55.404 54.840 -0.003 0.000 0.767 226 L CB -1.126 40.926 42.059 -0.011 0.000 0.917 226 L HN 0.623 nan 8.230 nan 0.000 0.441 227 G N -0.220 108.582 108.800 0.003 0.000 2.741 227 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.222 227 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.222 227 G C -2.197 172.705 174.900 0.003 0.000 1.364 227 G CA -0.235 44.868 45.100 0.005 0.000 0.866 227 G HN 0.079 nan 8.290 nan 0.000 0.555 228 P HA 0.049 nan 4.420 nan 0.000 0.222 228 P C 1.847 179.149 177.300 0.002 0.000 1.153 228 P CA 1.300 64.403 63.100 0.004 0.000 0.798 228 P CB 0.083 31.786 31.700 0.005 0.000 0.796 229 K N -0.331 120.070 120.400 0.001 0.000 2.063 229 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 229 K C 1.482 178.078 176.600 -0.007 0.000 1.048 229 K CA 1.632 57.918 56.287 -0.002 0.000 0.928 229 K CB -0.957 31.542 32.500 -0.002 0.000 0.713 229 K HN 0.195 nan 8.250 nan 0.000 0.442 230 G N 1.750 110.544 108.800 -0.009 0.000 4.713 230 G HA2 0.187 4.147 3.960 -0.000 0.000 0.318 230 G HA3 0.187 4.147 3.960 -0.000 0.000 0.318 230 G C 0.591 175.483 174.900 -0.012 0.000 1.435 230 G CA -0.585 44.506 45.100 -0.015 0.000 0.965 230 G HN 0.233 nan 8.290 nan 0.000 0.542 231 R N -0.838 119.658 120.500 -0.006 0.000 2.275 231 R HA 0.137 4.477 4.340 -0.000 0.000 0.199 231 R C 0.137 176.436 176.300 -0.002 0.000 0.989 231 R CA 0.436 56.535 56.100 -0.002 0.000 1.016 231 R CB 0.329 30.631 30.300 0.003 0.000 0.918 231 R HN 0.125 nan 8.270 nan 0.000 0.473 232 D N 1.145 121.542 120.400 -0.004 0.000 2.340 232 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 232 D C 0.089 176.383 176.300 -0.010 0.000 1.081 232 D CA 0.073 54.072 54.000 -0.002 0.000 0.842 232 D CB 0.353 41.156 40.800 0.004 0.000 0.934 232 D HN 0.252 nan 8.370 nan 0.000 0.511 233 I N 1.475 122.033 120.570 -0.020 0.000 2.416 233 I HA 0.066 4.236 4.170 -0.000 0.000 0.288 233 I C 0.778 176.878 176.117 -0.027 0.000 1.051 233 I CA -0.089 61.190 61.300 -0.035 0.000 1.375 233 I CB 0.839 38.809 38.000 -0.050 0.000 1.407 233 I HN -0.352 nan 8.210 nan 0.000 0.516 234 M N 7.106 126.688 119.600 -0.031 0.000 2.146 234 M HA 0.328 4.808 4.480 -0.000 0.000 0.352 234 M C -0.414 175.881 176.300 -0.007 0.000 1.343 234 M CA -0.112 55.182 55.300 -0.010 0.000 1.115 234 M CB 0.576 33.177 32.600 0.002 0.000 1.657 234 M HN 0.411 nan 8.290 nan 0.000 0.471 235 I N 5.160 125.738 120.570 0.014 0.000 2.308 235 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 235 I C -0.296 175.862 176.117 0.069 0.000 1.078 235 I CA -0.289 61.030 61.300 0.032 0.000 1.292 235 I CB 0.201 38.216 38.000 0.025 0.000 1.423 235 I HN 0.469 nan 8.210 nan 0.000 0.493 236 I N 6.089 126.737 120.570 0.130 0.000 2.307 236 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 236 I C 0.158 176.364 176.117 0.148 0.000 1.021 236 I CA -0.404 61.004 61.300 0.180 0.000 1.224 236 I CB 0.780 38.998 38.000 0.364 0.000 1.376 236 I HN 0.511 nan 8.210 nan 0.000 0.470 237 C N 6.446 125.789 119.300 0.071 0.000 2.527 237 C HA 0.279 4.739 4.460 -0.000 0.000 0.396 237 C C 0.936 175.924 174.990 -0.004 0.000 1.289 237 C CA -0.691 58.351 59.018 0.040 0.000 2.047 237 C CB -0.047 27.709 27.740 0.026 0.000 2.568 237 C HN 0.610 nan 8.230 nan 0.000 0.573 238 K N 3.426 123.814 120.400 -0.021 0.000 2.240 238 K HA 0.501 4.821 4.320 -0.000 0.000 0.271 238 K C -0.647 175.890 176.600 -0.105 0.000 1.018 238 K CA -0.286 55.947 56.287 -0.090 0.000 0.874 238 K CB 0.823 33.249 32.500 -0.123 0.000 1.098 238 K HN 0.467 nan 8.250 nan 0.000 0.458 239 I N 4.367 124.870 120.570 -0.112 0.000 2.291 239 I HA 0.073 4.242 4.170 -0.000 0.000 0.290 239 I C 0.764 176.793 176.117 -0.147 0.000 1.050 239 I CA 0.145 61.385 61.300 -0.099 0.000 1.245 239 I CB 0.459 38.417 38.000 -0.069 0.000 1.405 239 I HN 0.836 nan 8.210 nan 0.000 0.478 240 E N 4.843 124.930 120.200 -0.188 0.000 2.794 240 E HA 0.131 4.481 4.350 -0.000 0.000 0.203 240 E C -0.432 176.115 176.600 -0.089 0.000 0.953 240 E CA -0.476 55.776 56.400 -0.247 0.000 1.284 240 E CB 0.465 29.835 29.700 -0.549 0.000 1.077 240 E HN 0.616 nan 8.360 nan 0.000 0.508 241 N N 0.235 118.953 118.700 0.030 0.000 2.629 241 N HA 0.084 4.824 4.740 -0.000 0.000 0.279 241 N C 0.432 176.006 175.510 0.107 0.000 1.344 241 N CA -0.633 52.507 53.050 0.149 0.000 0.789 241 N CB 1.083 39.734 38.487 0.273 0.000 1.508 241 N HN -0.052 nan 8.380 nan 0.000 0.516 242 H N 0.026 119.120 119.070 0.039 0.000 2.293 242 H HA -0.126 4.429 4.556 -0.000 0.000 0.300 242 H C 1.421 176.759 175.328 0.017 0.000 1.082 242 H CA 2.657 58.714 56.048 0.016 0.000 1.308 242 H CB 0.473 30.241 29.762 0.009 0.000 1.375 242 H HN 0.761 nan 8.280 nan 0.000 0.495 243 Q N -0.299 119.537 119.800 0.059 0.000 2.435 243 Q HA 0.049 4.389 4.340 -0.000 0.000 0.207 243 Q C 2.245 178.235 176.000 -0.016 0.000 0.956 243 Q CA 0.748 56.552 55.803 0.001 0.000 0.917 243 Q CB -0.074 28.706 28.738 0.070 0.000 0.997 243 Q HN 0.349 nan 8.270 nan 0.000 0.497 244 G N 1.276 110.076 108.800 0.001 0.000 2.402 244 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 244 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 244 G C 1.457 176.332 174.900 -0.041 0.000 1.162 244 G CA 0.918 46.014 45.100 -0.006 0.000 0.777 244 G HN 0.250 nan 8.290 nan 0.000 0.539 245 V N 0.415 120.283 119.914 -0.075 0.000 2.548 245 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 245 V C 2.661 178.695 176.094 -0.099 0.000 1.055 245 V CA 1.966 64.212 62.300 -0.091 0.000 1.065 245 V CB -0.383 31.370 31.823 -0.116 0.000 0.681 245 V HN 0.450 nan 8.190 nan 0.000 0.462 246 Q N 0.382 120.106 119.800 -0.127 0.000 2.167 246 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 246 Q C 1.191 177.159 176.000 -0.054 0.000 0.970 246 Q CA 1.200 56.941 55.803 -0.105 0.000 0.855 246 Q CB 0.072 28.737 28.738 -0.122 0.000 0.911 246 Q HN 0.615 nan 8.270 nan 0.000 0.438 247 N N 0.548 119.225 118.700 -0.038 0.000 2.273 247 N HA 0.028 4.768 4.740 -0.000 0.000 0.231 247 N C 0.963 176.463 175.510 -0.018 0.000 1.134 247 N CA 0.020 53.058 53.050 -0.020 0.000 0.856 247 N CB 0.534 39.018 38.487 -0.005 0.000 1.068 247 N HN 0.233 nan 8.380 nan 0.000 0.510 248 I N 1.251 121.805 120.570 -0.026 0.000 2.286 248 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 248 I C 1.280 177.386 176.117 -0.018 0.000 1.115 248 I CA 1.563 62.850 61.300 -0.023 0.000 1.392 248 I CB 0.080 38.062 38.000 -0.030 0.000 1.065 248 I HN -0.074 nan 8.210 nan 0.000 0.418 249 D N -0.209 120.179 120.400 -0.019 0.000 2.123 249 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 249 D C 2.445 178.737 176.300 -0.014 0.000 0.992 249 D CA 1.788 55.778 54.000 -0.017 0.000 0.833 249 D CB -0.200 40.589 40.800 -0.019 0.000 0.954 249 D HN 0.521 nan 8.370 nan 0.000 0.455 250 S N -0.844 114.849 115.700 -0.011 0.000 2.501 250 S HA 0.066 4.536 4.470 -0.000 0.000 0.220 250 S C 2.050 176.649 174.600 -0.002 0.000 0.997 250 S CA -0.047 58.149 58.200 -0.007 0.000 0.919 250 S CB -0.211 62.986 63.200 -0.005 0.000 0.778 250 S HN 0.196 nan 8.310 nan 0.000 0.523 251 I N 1.516 122.085 120.570 -0.002 0.000 2.233 251 I HA -0.063 4.106 4.170 -0.000 0.000 0.243 251 I C 2.280 178.398 176.117 0.003 0.000 1.093 251 I CA 1.170 62.471 61.300 0.003 0.000 1.380 251 I CB -0.321 37.680 38.000 0.002 0.000 1.067 251 I HN 0.249 nan 8.210 nan 0.000 0.413 252 I N 0.728 121.297 120.570 -0.002 0.000 2.264 252 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 252 I C 2.567 178.684 176.117 -0.000 0.000 1.111 252 I CA 1.301 62.600 61.300 -0.001 0.000 1.382 252 I CB -0.383 37.613 38.000 -0.006 0.000 1.060 252 I HN 0.281 nan 8.210 nan 0.000 0.418 253 E N 1.541 121.739 120.200 -0.003 0.000 2.070 253 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 253 E C 1.945 178.545 176.600 0.001 0.000 1.004 253 E CA 1.747 58.144 56.400 -0.004 0.000 0.805 253 E CB -0.054 29.641 29.700 -0.008 0.000 0.744 253 E HN 0.378 nan 8.360 nan 0.000 0.451 254 E N 0.119 120.321 120.200 0.004 0.000 2.400 254 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 254 E C 0.755 177.362 176.600 0.012 0.000 1.012 254 E CA 0.616 57.021 56.400 0.008 0.000 0.875 254 E CB 0.220 29.926 29.700 0.009 0.000 0.859 254 E HN 0.318 nan 8.360 nan 0.000 0.498 255 S N 0.599 116.308 115.700 0.014 0.000 2.655 255 S HA 0.187 4.657 4.470 -0.000 0.000 0.265 255 S C 0.472 175.085 174.600 0.022 0.000 1.240 255 S CA -0.537 57.676 58.200 0.021 0.000 0.986 255 S CB 1.191 64.406 63.200 0.025 0.000 0.985 255 S HN -0.232 nan 8.310 nan 0.000 0.562 256 D N -0.087 120.331 120.400 0.030 0.000 2.379 256 D HA 0.407 5.047 4.640 -0.000 0.000 0.208 256 D C 0.693 177.015 176.300 0.037 0.000 1.065 256 D CA 0.866 54.885 54.000 0.031 0.000 0.848 256 D CB 0.566 41.386 40.800 0.032 0.000 0.949 256 D HN 0.821 nan 8.370 nan 0.000 0.509 257 G N -0.288 108.537 108.800 0.041 0.000 2.328 257 G HA2 0.407 4.366 3.960 -0.000 0.000 0.295 257 G HA3 0.407 4.366 3.960 -0.000 0.000 0.295 257 G C -1.937 172.981 174.900 0.031 0.000 1.413 257 G CA -0.733 44.391 45.100 0.039 0.000 0.817 257 G HN -0.089 nan 8.290 nan 0.000 0.546 258 I N 0.699 121.274 120.570 0.009 0.000 2.582 258 I HA 0.514 4.683 4.170 -0.000 0.000 0.292 258 I C -0.318 175.764 176.117 -0.058 0.000 1.066 258 I CA -0.713 60.577 61.300 -0.018 0.000 1.053 258 I CB 1.949 39.937 38.000 -0.021 0.000 1.241 258 I HN 0.598 nan 8.210 nan 0.000 0.421 259 M N 6.043 125.582 119.600 -0.102 0.000 2.167 259 M HA 0.381 4.861 4.480 -0.000 0.000 0.333 259 M C -1.090 175.128 176.300 -0.135 0.000 1.030 259 M CA -0.731 54.467 55.300 -0.169 0.000 0.963 259 M CB 1.482 33.893 32.600 -0.315 0.000 1.589 259 M HN 0.291 nan 8.290 nan 0.000 0.431 260 V N 5.446 125.293 119.914 -0.112 0.000 2.302 260 V HA 0.129 4.249 4.120 -0.000 0.000 0.244 260 V C 0.820 176.847 176.094 -0.112 0.000 1.160 260 V CA -0.269 61.974 62.300 -0.095 0.000 1.127 260 V CB -0.438 31.346 31.823 -0.065 0.000 1.253 260 V HN 0.872 nan 8.190 nan 0.000 0.496 261 A N 5.719 128.457 122.820 -0.137 0.000 2.981 261 A HA 0.236 4.556 4.320 -0.000 0.000 0.280 261 A C 1.589 179.098 177.584 -0.123 0.000 1.743 261 A CA -0.219 51.726 52.037 -0.152 0.000 1.430 261 A CB -0.442 18.429 19.000 -0.215 0.000 1.085 261 A HN 0.820 nan 8.150 nan 0.000 0.597 262 R N 1.449 121.896 120.500 -0.087 0.000 2.120 262 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 262 R C 2.301 178.571 176.300 -0.051 0.000 1.123 262 R CA 1.258 57.321 56.100 -0.062 0.000 0.975 262 R CB -0.135 30.138 30.300 -0.045 0.000 0.866 262 R HN 0.698 nan 8.270 nan 0.000 0.446 263 G N 1.623 110.394 108.800 -0.047 0.000 2.480 263 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 263 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 263 G C 0.938 175.826 174.900 -0.019 0.000 1.200 263 G CA 1.045 46.132 45.100 -0.022 0.000 0.782 263 G HN 0.212 nan 8.290 nan 0.000 0.554 264 D N -0.094 120.278 120.400 -0.047 0.000 2.317 264 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 264 D C 2.407 178.684 176.300 -0.038 0.000 0.966 264 D CA 0.009 53.994 54.000 -0.026 0.000 0.876 264 D CB 0.150 40.889 40.800 -0.102 0.000 0.927 264 D HN 0.231 nan 8.370 nan 0.000 0.519 265 L N 0.443 121.624 121.223 -0.070 0.000 2.109 265 L HA -0.001 4.338 4.340 -0.000 0.000 0.207 265 L C 2.148 178.997 176.870 -0.034 0.000 1.086 265 L CA 1.029 55.838 54.840 -0.052 0.000 0.760 265 L CB -0.267 41.753 42.059 -0.065 0.000 0.910 265 L HN 0.039 nan 8.230 nan 0.000 0.437 266 G N -1.391 107.388 108.800 -0.034 0.000 2.598 266 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.215 266 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.215 266 G C 1.299 176.171 174.900 -0.046 0.000 1.131 266 G CA 0.768 45.850 45.100 -0.031 0.000 0.785 266 G HN 0.316 nan 8.290 nan 0.000 0.539 267 V N -0.465 119.414 119.914 -0.058 0.000 2.788 267 V HA 0.114 4.234 4.120 -0.000 0.000 0.241 267 V C 2.304 178.291 176.094 -0.177 0.000 1.083 267 V CA 1.120 63.341 62.300 -0.132 0.000 1.103 267 V CB 0.108 31.874 31.823 -0.095 0.000 0.800 267 V HN 0.223 nan 8.190 nan 0.000 0.476 268 E N -0.223 119.933 120.200 -0.074 0.000 2.152 268 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 268 E C 0.372 176.968 176.600 -0.007 0.000 0.983 268 E CA 0.538 56.919 56.400 -0.033 0.000 0.818 268 E CB 0.224 29.960 29.700 0.061 0.000 0.758 268 E HN 0.498 nan 8.360 nan 0.000 0.467 269 I N 0.152 120.719 120.570 -0.003 0.000 2.603 269 I HA 0.278 4.447 4.170 -0.000 0.000 0.300 269 I C -2.417 173.690 176.117 -0.017 0.000 1.017 269 I CA -2.969 58.345 61.300 0.024 0.000 1.098 269 I CB 1.803 39.822 38.000 0.031 0.000 1.279 269 I HN -0.193 nan 8.210 nan 0.000 0.437 270 P HA 0.027 nan 4.420 nan 0.000 0.264 270 P C 0.073 177.363 177.300 -0.017 0.000 1.183 270 P CA 0.161 63.250 63.100 -0.018 0.000 0.763 270 P CB 0.619 32.316 31.700 -0.006 0.000 0.807 271 A N 4.969 127.777 122.820 -0.020 0.000 1.915 271 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 271 A C 1.905 179.481 177.584 -0.013 0.000 1.198 271 A CA 2.081 54.107 52.037 -0.017 0.000 0.647 271 A CB -1.042 17.950 19.000 -0.014 0.000 0.825 271 A HN 0.683 nan 8.150 nan 0.000 0.456 272 E N -0.111 120.083 120.200 -0.010 0.000 2.268 272 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 272 E C 1.237 177.832 176.600 -0.008 0.000 0.995 272 E CA 1.182 57.577 56.400 -0.008 0.000 0.836 272 E CB -0.378 29.318 29.700 -0.007 0.000 0.763 272 E HN 0.541 nan 8.360 nan 0.000 0.491 273 K N 1.050 121.445 120.400 -0.008 0.000 2.365 273 K HA 0.028 4.347 4.320 -0.000 0.000 0.199 273 K C 2.215 178.807 176.600 -0.013 0.000 1.045 273 K CA 0.607 56.889 56.287 -0.008 0.000 0.962 273 K CB -0.121 32.377 32.500 -0.002 0.000 0.759 273 K HN 0.084 nan 8.250 nan 0.000 0.469 274 V N 1.195 121.100 119.914 -0.015 0.000 2.407 274 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 274 V C 2.448 178.532 176.094 -0.016 0.000 1.055 274 V CA 1.279 63.568 62.300 -0.019 0.000 1.049 274 V CB -0.507 31.304 31.823 -0.021 0.000 0.662 274 V HN -0.027 nan 8.190 nan 0.000 0.455 275 V N -0.257 119.651 119.914 -0.011 0.000 2.295 275 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 275 V C 2.425 178.514 176.094 -0.009 0.000 1.049 275 V CA 1.968 64.264 62.300 -0.007 0.000 1.024 275 V CB -0.579 31.242 31.823 -0.004 0.000 0.648 275 V HN 0.406 nan 8.190 nan 0.000 0.447 276 V N 0.425 120.332 119.914 -0.012 0.000 2.295 276 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 276 V C 2.769 178.851 176.094 -0.019 0.000 1.049 276 V CA 2.078 64.369 62.300 -0.015 0.000 1.024 276 V CB -1.249 30.565 31.823 -0.016 0.000 0.648 276 V HN 0.556 nan 8.190 nan 0.000 0.447 277 A N -0.937 121.870 122.820 -0.022 0.000 1.940 277 A HA -0.341 3.978 4.320 -0.000 0.000 0.219 277 A C 2.259 179.828 177.584 -0.024 0.000 1.176 277 A CA 2.328 54.348 52.037 -0.028 0.000 0.631 277 A CB -0.583 18.398 19.000 -0.033 0.000 0.814 277 A HN 0.620 nan 8.150 nan 0.000 0.446 278 Q N -0.341 119.448 119.800 -0.019 0.000 2.050 278 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 278 Q C 1.996 177.993 176.000 -0.004 0.000 0.980 278 Q CA 1.869 57.664 55.803 -0.013 0.000 0.840 278 Q CB -0.119 28.614 28.738 -0.008 0.000 0.898 278 Q HN 0.703 nan 8.270 nan 0.000 0.424 279 K N 0.018 120.416 120.400 -0.003 0.000 2.097 279 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 279 K C 2.042 178.637 176.600 -0.009 0.000 1.049 279 K CA 1.317 57.603 56.287 -0.002 0.000 0.933 279 K CB -0.077 32.418 32.500 -0.009 0.000 0.717 279 K HN 0.272 nan 8.250 nan 0.000 0.442 280 I N 1.080 121.640 120.570 -0.015 0.000 2.163 280 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 280 I C 2.163 178.271 176.117 -0.015 0.000 1.081 280 I CA 1.256 62.545 61.300 -0.019 0.000 1.353 280 I CB -0.284 37.701 38.000 -0.025 0.000 1.054 280 I HN 0.092 nan 8.210 nan 0.000 0.407 281 L N 0.309 121.523 121.223 -0.016 0.000 2.093 281 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 281 L C 2.503 179.371 176.870 -0.003 0.000 1.085 281 L CA 1.369 56.200 54.840 -0.015 0.000 0.755 281 L CB -0.547 41.497 42.059 -0.025 0.000 0.904 281 L HN 0.258 nan 8.230 nan 0.000 0.435 282 I N -0.708 119.867 120.570 0.007 0.000 2.202 282 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 282 I C 2.606 178.751 176.117 0.046 0.000 1.091 282 I CA 1.057 62.376 61.300 0.031 0.000 1.368 282 I CB -0.242 37.787 38.000 0.049 0.000 1.058 282 I HN 0.119 nan 8.210 nan 0.000 0.410 283 S N 0.444 116.163 115.700 0.031 0.000 2.402 283 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 283 S C 1.950 176.558 174.600 0.014 0.000 1.021 283 S CA 1.119 59.334 58.200 0.025 0.000 0.974 283 S CB -0.124 63.069 63.200 -0.012 0.000 0.800 283 S HN 0.339 nan 8.310 nan 0.000 0.484 284 K N 0.172 120.573 120.400 0.002 0.000 2.097 284 K HA -0.014 4.305 4.320 -0.000 0.000 0.205 284 K C 2.170 178.770 176.600 -0.001 0.000 1.050 284 K CA 1.078 57.362 56.287 -0.005 0.000 0.938 284 K CB -0.239 32.255 32.500 -0.011 0.000 0.718 284 K HN 0.343 nan 8.250 nan 0.000 0.442 285 C N 0.814 120.118 119.300 0.006 0.000 2.457 285 C HA -0.015 4.445 4.460 -0.000 0.000 0.278 285 C C 2.070 177.063 174.990 0.005 0.000 1.309 285 C CA 0.592 59.613 59.018 0.005 0.000 1.735 285 C CB -1.123 26.621 27.740 0.007 0.000 1.992 285 C HN 0.536 nan 8.230 nan 0.000 0.493 286 N N 0.605 119.322 118.700 0.029 0.000 2.188 286 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 286 N C 1.507 177.007 175.510 -0.017 0.000 1.018 286 N CA 1.067 54.139 53.050 0.036 0.000 0.858 286 N CB -0.085 38.504 38.487 0.171 0.000 0.989 286 N HN 0.284 nan 8.380 nan 0.000 0.426 287 V N 1.099 121.006 119.914 -0.012 0.000 2.379 287 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 287 V C 2.288 178.356 176.094 -0.044 0.000 1.044 287 V CA 1.779 64.057 62.300 -0.037 0.000 1.036 287 V CB -0.715 31.095 31.823 -0.021 0.000 0.664 287 V HN 0.353 nan 8.190 nan 0.000 0.453 288 A N -0.440 122.363 122.820 -0.028 0.000 2.014 288 A HA 0.251 4.571 4.320 -0.000 0.000 0.218 288 A C 1.984 179.550 177.584 -0.030 0.000 1.163 288 A CA 1.319 53.342 52.037 -0.022 0.000 0.652 288 A CB -0.651 18.341 19.000 -0.013 0.000 0.808 288 A HN 1.359 nan 8.150 nan 0.000 0.449 289 G N -0.870 107.903 108.800 -0.045 0.000 2.204 289 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 289 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 289 G C -0.132 174.757 174.900 -0.018 0.000 1.062 289 G CA 0.422 45.492 45.100 -0.051 0.000 0.798 289 G HN 0.581 nan 8.290 nan 0.000 0.496 290 K N 0.252 120.646 120.400 -0.010 0.000 2.324 290 K HA 0.467 4.786 4.320 -0.000 0.000 0.253 290 K C -2.695 173.909 176.600 0.007 0.000 0.932 290 K CA -2.251 54.038 56.287 0.004 0.000 0.799 290 K CB 2.476 34.980 32.500 0.007 0.000 1.154 290 K HN -0.087 nan 8.250 nan 0.000 0.425 291 P HA -0.117 nan 4.420 nan 0.000 0.261 291 P C -0.916 176.393 177.300 0.015 0.000 1.173 291 P CA 0.017 63.130 63.100 0.021 0.000 0.760 291 P CB 0.463 32.188 31.700 0.043 0.000 0.783 292 V N 6.006 125.923 119.914 0.006 0.000 2.531 292 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 292 V C -0.672 175.410 176.094 -0.020 0.000 1.034 292 V CA -0.828 61.468 62.300 -0.007 0.000 0.865 292 V CB 1.199 33.022 31.823 -0.000 0.000 0.995 292 V HN 0.269 nan 8.190 nan 0.000 0.424 293 I N 6.649 127.187 120.570 -0.053 0.000 2.378 293 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 293 I C -0.017 176.049 176.117 -0.085 0.000 0.992 293 I CA -0.340 60.912 61.300 -0.080 0.000 1.154 293 I CB 1.557 39.461 38.000 -0.160 0.000 1.315 293 I HN 0.606 nan 8.210 nan 0.000 0.448 294 C N 6.208 125.471 119.300 -0.062 0.000 2.388 294 C HA 0.878 5.338 4.460 -0.000 0.000 0.362 294 C C 0.396 175.343 174.990 -0.071 0.000 1.266 294 C CA -0.005 58.979 59.018 -0.057 0.000 2.028 294 C CB -0.322 27.399 27.740 -0.031 0.000 2.440 294 C HN 0.903 nan 8.230 nan 0.000 0.547 295 A N 4.131 126.906 122.820 -0.076 0.000 2.572 295 A HA 0.883 5.203 4.320 -0.000 0.000 0.295 295 A C -0.229 177.321 177.584 -0.057 0.000 1.072 295 A CA -0.069 51.920 52.037 -0.079 0.000 0.691 295 A CB 0.977 19.901 19.000 -0.126 0.000 1.291 295 A HN 1.493 nan 8.150 nan 0.000 0.404 296 T N 1.135 115.663 114.554 -0.042 0.000 0.550 296 T HA -0.097 4.253 4.350 -0.000 0.000 0.773 296 T C 0.193 174.882 174.700 -0.019 0.000 0.992 296 T CA 0.827 62.911 62.100 -0.027 0.000 4.071 296 T CB -1.145 67.705 68.868 -0.031 0.000 2.300 296 T HN 1.661 nan 8.240 nan 0.000 0.397 297 Q N -1.052 118.742 119.800 -0.010 0.000 2.452 297 Q HA -0.210 4.130 4.340 -0.000 0.000 0.248 297 Q C 0.070 176.064 176.000 -0.010 0.000 0.874 297 Q CA 1.318 57.118 55.803 -0.005 0.000 1.208 297 Q CB -0.910 27.828 28.738 0.000 0.000 1.569 297 Q HN 0.756 nan 8.270 nan 0.000 0.579 298 M N 0.746 120.337 119.600 -0.015 0.000 2.146 298 M HA 0.180 4.660 4.480 -0.000 0.000 0.352 298 M C 0.701 176.987 176.300 -0.024 0.000 1.343 298 M CA 0.255 55.545 55.300 -0.017 0.000 1.115 298 M CB 0.554 33.145 32.600 -0.016 0.000 1.657 298 M HN 0.297 nan 8.290 nan 0.000 0.471 299 L N 1.901 123.103 121.223 -0.034 0.000 3.865 299 L HA -0.290 4.050 4.340 -0.000 0.000 0.408 299 L C 1.300 178.139 176.870 -0.052 0.000 1.209 299 L CA 0.118 54.924 54.840 -0.057 0.000 0.940 299 L CB -1.597 40.426 42.059 -0.061 0.000 1.971 299 L HN 0.713 nan 8.230 nan 0.000 0.899 300 E N 1.524 121.707 120.200 -0.029 0.000 2.070 300 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 300 E C 1.962 178.558 176.600 -0.008 0.000 1.004 300 E CA 2.043 58.434 56.400 -0.015 0.000 0.805 300 E CB -0.044 29.667 29.700 0.019 0.000 0.744 300 E HN 0.699 nan 8.360 nan 0.000 0.451 301 S N -0.568 115.150 115.700 0.028 0.000 2.547 301 S HA -0.075 4.394 4.470 -0.000 0.000 0.235 301 S C 1.722 176.353 174.600 0.051 0.000 0.980 301 S CA 0.798 59.062 58.200 0.107 0.000 0.941 301 S CB -0.209 63.032 63.200 0.070 0.000 0.763 301 S HN 0.275 nan 8.310 nan 0.000 0.532 302 M N 1.443 121.007 119.600 -0.060 0.000 2.618 302 M HA 0.047 4.526 4.480 -0.000 0.000 0.240 302 M C 1.204 177.442 176.300 -0.102 0.000 1.123 302 M CA 0.541 55.789 55.300 -0.086 0.000 1.060 302 M CB -0.641 31.892 32.600 -0.111 0.000 1.535 302 M HN 0.364 nan 8.290 nan 0.000 0.507 303 T N -0.255 114.114 114.554 -0.309 0.000 3.007 303 T HA -0.121 4.228 4.350 -0.000 0.000 0.270 303 T C 0.755 175.089 174.700 -0.610 0.000 1.107 303 T CA 1.243 63.004 62.100 -0.565 0.000 1.118 303 T CB -0.177 68.145 68.868 -0.910 0.000 0.889 303 T HN 0.507 nan 8.240 nan 0.000 0.506 304 Y N -0.383 119.986 120.300 0.115 0.000 2.435 304 Y HA 0.405 4.955 4.550 -0.001 0.000 0.270 304 Y C 0.647 176.666 175.900 0.199 0.000 1.093 304 Y CA -1.188 57.001 58.100 0.148 0.000 1.226 304 Y CB 0.050 38.553 38.460 0.071 0.000 1.289 304 Y HN 0.046 nan 8.280 nan 0.000 0.529 305 N N 2.199 121.002 118.700 0.171 0.000 2.430 305 N HA 0.243 4.983 4.740 -0.000 0.000 0.298 305 N C -2.339 172.879 175.510 -0.486 0.000 1.130 305 N CA -1.819 51.175 53.050 -0.094 0.000 0.894 305 N CB 1.687 40.142 38.487 -0.053 0.000 1.209 305 N HN -0.225 nan 8.380 nan 0.000 0.503 306 P HA -0.041 nan 4.420 nan 0.000 0.225 306 P C -0.712 176.395 177.300 -0.322 0.000 1.156 306 P CA 0.999 63.613 63.100 -0.810 0.000 0.787 306 P CB 0.265 31.560 31.700 -0.675 0.000 0.802 307 R N -0.954 119.366 120.500 -0.301 0.000 2.673 307 R HA 0.586 4.926 4.340 -0.000 0.000 0.281 307 R C -3.174 172.913 176.300 -0.354 0.000 0.991 307 R CA -2.262 53.599 56.100 -0.399 0.000 0.896 307 R CB 0.889 31.077 30.300 -0.186 0.000 1.201 307 R HN -0.178 nan 8.270 nan 0.000 0.457 308 P HA 0.120 nan 4.420 nan 0.000 0.284 308 P C -0.291 176.911 177.300 -0.164 0.000 1.292 308 P CA -0.331 62.607 63.100 -0.270 0.000 0.800 308 P CB 0.740 32.261 31.700 -0.300 0.000 1.188 309 T N -1.665 112.830 114.554 -0.097 0.000 2.868 309 T HA 0.201 4.551 4.350 -0.000 0.000 0.292 309 T C 1.406 176.076 174.700 -0.049 0.000 1.028 309 T CA -0.631 61.434 62.100 -0.057 0.000 1.059 309 T CB 0.381 69.230 68.868 -0.031 0.000 0.991 309 T HN 0.167 nan 8.240 nan 0.000 0.531 310 R N 1.314 121.798 120.500 -0.027 0.000 2.152 310 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 310 R C 2.563 178.860 176.300 -0.004 0.000 1.117 310 R CA 1.351 57.444 56.100 -0.011 0.000 0.981 310 R CB -1.737 28.562 30.300 -0.001 0.000 0.870 310 R HN 0.862 nan 8.270 nan 0.000 0.451 311 A N 1.262 124.078 122.820 -0.007 0.000 1.930 311 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 311 A C 1.991 179.572 177.584 -0.005 0.000 1.175 311 A CA 1.255 53.291 52.037 -0.002 0.000 0.627 311 A CB -0.226 18.773 19.000 -0.003 0.000 0.815 311 A HN 0.342 nan 8.150 nan 0.000 0.443 312 E N -0.437 119.751 120.200 -0.019 0.000 2.107 312 E HA -0.065 4.284 4.350 -0.000 0.000 0.191 312 E C 1.952 178.538 176.600 -0.024 0.000 0.982 312 E CA 0.971 57.355 56.400 -0.027 0.000 0.809 312 E CB -0.154 29.517 29.700 -0.049 0.000 0.756 312 E HN 0.396 nan 8.360 nan 0.000 0.459 313 V N 0.898 120.798 119.914 -0.024 0.000 2.295 313 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 313 V C 2.420 178.525 176.094 0.019 0.000 1.049 313 V CA 2.015 64.315 62.300 0.001 0.000 1.024 313 V CB -0.582 31.249 31.823 0.013 0.000 0.648 313 V HN 0.278 nan 8.190 nan 0.000 0.447 314 S N -0.091 115.625 115.700 0.027 0.000 2.382 314 S HA -0.273 4.197 4.470 -0.000 0.000 0.228 314 S C 1.893 176.523 174.600 0.051 0.000 1.027 314 S CA 2.021 60.252 58.200 0.051 0.000 0.991 314 S CB -0.495 62.734 63.200 0.048 0.000 0.823 314 S HN 0.716 nan 8.310 nan 0.000 0.469 315 D N 0.333 120.750 120.400 0.027 0.000 2.117 315 D HA -0.081 4.558 4.640 -0.000 0.000 0.197 315 D C 1.853 178.160 176.300 0.011 0.000 0.987 315 D CA 1.414 55.427 54.000 0.021 0.000 0.829 315 D CB -0.290 40.515 40.800 0.007 0.000 0.961 315 D HN 0.329 nan 8.370 nan 0.000 0.460 316 V N 0.656 120.568 119.914 -0.003 0.000 2.307 316 V HA -0.143 3.976 4.120 -0.000 0.000 0.245 316 V C 2.609 178.666 176.094 -0.062 0.000 1.045 316 V CA 1.734 64.020 62.300 -0.023 0.000 1.024 316 V CB -0.956 30.858 31.823 -0.014 0.000 0.651 316 V HN 0.327 nan 8.190 nan 0.000 0.449 317 A N 0.269 123.043 122.820 -0.077 0.000 1.933 317 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 317 A C 2.055 179.471 177.584 -0.280 0.000 1.175 317 A CA 1.874 53.774 52.037 -0.229 0.000 0.628 317 A CB -0.626 18.287 19.000 -0.146 0.000 0.814 317 A HN 0.583 nan 8.150 nan 0.000 0.444 318 N N 0.295 119.028 118.700 0.055 0.000 2.309 318 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 318 N C 1.841 177.430 175.510 0.133 0.000 1.018 318 N CA 1.227 54.425 53.050 0.247 0.000 0.876 318 N CB -0.380 38.231 38.487 0.206 0.000 0.972 318 N HN 0.481 nan 8.380 nan 0.000 0.434 319 A N 0.687 123.529 122.820 0.036 0.000 1.933 319 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 319 A C 2.444 180.039 177.584 0.017 0.000 1.175 319 A CA 1.124 53.175 52.037 0.023 0.000 0.628 319 A CB -0.564 18.434 19.000 -0.004 0.000 0.814 319 A HN 0.099 nan 8.150 nan 0.000 0.444 320 V N -1.207 118.669 119.914 -0.064 0.000 2.453 320 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 320 V C 2.268 178.375 176.094 0.021 0.000 1.048 320 V CA 1.666 63.912 62.300 -0.089 0.000 1.049 320 V CB -1.030 30.655 31.823 -0.230 0.000 0.672 320 V HN 0.508 nan 8.190 nan 0.000 0.457 321 F N 1.232 121.235 119.950 0.087 0.000 2.134 321 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 321 F C 2.237 178.101 175.800 0.107 0.000 1.097 321 F CA 1.343 59.402 58.000 0.099 0.000 1.264 321 F CB -1.188 37.845 39.000 0.055 0.000 1.001 321 F HN 0.255 nan 8.300 nan 0.000 0.479 322 N N -0.779 118.080 118.700 0.265 0.000 2.364 322 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 322 N C 1.165 176.811 175.510 0.226 0.000 1.022 322 N CA 0.748 53.898 53.050 0.165 0.000 0.883 322 N CB -0.170 38.381 38.487 0.106 0.000 0.965 322 N HN 0.374 nan 8.380 nan 0.000 0.438 323 G N 0.294 109.273 108.800 0.298 0.000 2.181 323 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.152 323 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.152 323 G C -0.132 174.858 174.900 0.150 0.000 1.026 323 G CA -0.157 45.176 45.100 0.387 0.000 0.699 323 G HN 0.452 nan 8.290 nan 0.000 0.497 324 A N -0.329 122.540 122.820 0.083 0.000 2.440 324 A HA 0.610 4.930 4.320 -0.000 0.000 0.251 324 A C 1.058 178.642 177.584 0.000 0.000 1.089 324 A CA 0.892 52.947 52.037 0.030 0.000 0.779 324 A CB 0.379 19.386 19.000 0.013 0.000 1.022 324 A HN 0.266 nan 8.150 nan 0.000 0.492 325 D N 0.177 120.575 120.400 -0.004 0.000 2.137 325 D HA 0.048 4.688 4.640 -0.000 0.000 0.202 325 D C -0.025 176.275 176.300 0.000 0.000 0.970 325 D CA 1.366 55.362 54.000 -0.007 0.000 0.837 325 D CB 0.079 40.879 40.800 0.001 0.000 0.981 325 D HN 0.510 nan 8.370 nan 0.000 0.475 326 C N 0.147 119.446 119.300 -0.002 0.000 2.626 326 C HA 0.657 5.117 4.460 -0.000 0.000 0.310 326 C C -0.564 174.416 174.990 -0.015 0.000 1.191 326 C CA -1.134 57.884 59.018 -0.000 0.000 1.517 326 C CB 1.515 29.261 27.740 0.010 0.000 2.102 326 C HN 0.107 nan 8.230 nan 0.000 0.479 327 V N 1.500 121.408 119.914 -0.010 0.000 2.495 327 V HA 0.688 4.808 4.120 -0.000 0.000 0.298 327 V C -0.493 175.595 176.094 -0.010 0.000 1.031 327 V CA -0.576 61.715 62.300 -0.016 0.000 0.871 327 V CB 1.477 33.292 31.823 -0.015 0.000 0.988 327 V HN 0.971 nan 8.190 nan 0.000 0.432 328 M N 5.007 124.593 119.600 -0.023 0.000 2.436 328 M HA 0.670 5.150 4.480 -0.000 0.000 0.331 328 M C -1.646 174.651 176.300 -0.006 0.000 1.135 328 M CA -0.728 54.562 55.300 -0.016 0.000 0.987 328 M CB 1.879 34.446 32.600 -0.054 0.000 1.687 328 M HN 0.730 nan 8.290 nan 0.000 0.445 329 L N 3.188 124.418 121.223 0.012 0.000 2.313 329 L HA 0.443 4.782 4.340 -0.000 0.000 0.283 329 L C 0.017 176.899 176.870 0.020 0.000 1.013 329 L CA -0.295 54.552 54.840 0.012 0.000 0.816 329 L CB 1.938 44.009 42.059 0.020 0.000 1.236 329 L HN 0.836 nan 8.230 nan 0.000 0.419 330 S N 1.467 117.173 115.700 0.009 0.000 2.967 330 S HA 0.114 4.584 4.470 -0.000 0.000 0.167 330 S C 1.619 176.222 174.600 0.005 0.000 0.696 330 S CA 0.403 58.614 58.200 0.018 0.000 0.874 330 S CB -0.261 62.948 63.200 0.016 0.000 0.718 330 S HN 0.841 nan 8.310 nan 0.000 0.634 331 G N 1.001 109.794 108.800 -0.011 0.000 2.586 331 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 331 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 331 G C 0.909 175.772 174.900 -0.062 0.000 1.128 331 G CA 0.627 45.705 45.100 -0.036 0.000 0.774 331 G HN 0.450 nan 8.290 nan 0.000 0.543 332 E N 0.034 120.204 120.200 -0.050 0.000 2.152 332 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 332 E C 2.729 179.309 176.600 -0.032 0.000 0.983 332 E CA 1.552 57.914 56.400 -0.062 0.000 0.818 332 E CB -0.029 29.647 29.700 -0.041 0.000 0.758 332 E HN 0.539 nan 8.360 nan 0.000 0.467 333 T N -2.563 111.986 114.554 -0.008 0.000 3.034 333 T HA 0.339 4.689 4.350 -0.000 0.000 0.248 333 T C 2.011 176.718 174.700 0.012 0.000 1.040 333 T CA 0.292 62.400 62.100 0.012 0.000 1.107 333 T CB 0.048 68.935 68.868 0.032 0.000 0.932 333 T HN 0.110 nan 8.240 nan 0.000 0.474 334 A N 3.190 126.015 122.820 0.008 0.000 1.872 334 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 334 A C 2.207 179.786 177.584 -0.008 0.000 1.187 334 A CA 1.460 53.506 52.037 0.014 0.000 0.614 334 A CB -0.363 18.642 19.000 0.009 0.000 0.826 334 A HN 0.675 nan 8.150 nan 0.000 0.442 335 K N -0.821 119.557 120.400 -0.037 0.000 2.402 335 K HA 0.293 4.613 4.320 -0.000 0.000 0.204 335 K C 0.758 177.322 176.600 -0.060 0.000 1.056 335 K CA 0.300 56.560 56.287 -0.045 0.000 1.069 335 K CB 0.090 32.556 32.500 -0.055 0.000 0.888 335 K HN 0.246 nan 8.250 nan 0.000 0.546 336 G N 1.452 110.211 108.800 -0.069 0.000 2.636 336 G HA2 0.059 4.018 3.960 -0.000 0.000 0.246 336 G HA3 0.059 4.018 3.960 -0.000 0.000 0.246 336 G C 0.016 174.874 174.900 -0.070 0.000 1.216 336 G CA -0.531 44.514 45.100 -0.092 0.000 0.854 336 G HN 0.125 nan 8.290 nan 0.000 0.572 337 K N -0.484 119.874 120.400 -0.070 0.000 2.242 337 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 337 K C -0.275 176.144 176.600 -0.302 0.000 1.050 337 K CA 0.713 56.905 56.287 -0.159 0.000 0.981 337 K CB 0.303 32.723 32.500 -0.134 0.000 0.795 337 K HN 0.545 nan 8.250 nan 0.000 0.477 338 Y N 0.488 120.775 120.300 -0.022 0.000 2.747 338 Y HA 0.202 4.752 4.550 -0.001 0.000 0.362 338 Y C -2.082 173.820 175.900 0.003 0.000 1.026 338 Y CA -2.140 55.961 58.100 0.002 0.000 1.135 338 Y CB 1.124 39.592 38.460 0.013 0.000 1.175 338 Y HN 0.055 nan 8.280 nan 0.000 0.643 339 P HA -0.062 nan 4.420 nan 0.000 0.220 339 P C 1.038 178.385 177.300 0.079 0.000 1.152 339 P CA 1.247 64.385 63.100 0.063 0.000 0.812 339 P CB 0.593 32.311 31.700 0.029 0.000 0.792 340 N N -0.130 118.623 118.700 0.088 0.000 2.171 340 N HA -0.098 4.641 4.740 -0.000 0.000 0.184 340 N C 1.570 177.145 175.510 0.109 0.000 1.021 340 N CA 1.157 54.258 53.050 0.084 0.000 0.854 340 N CB -0.608 37.922 38.487 0.072 0.000 0.994 340 N HN 0.132 nan 8.380 nan 0.000 0.426 341 E N 0.356 120.652 120.200 0.159 0.000 2.150 341 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 341 E C 1.872 178.609 176.600 0.228 0.000 0.985 341 E CA 0.163 56.676 56.400 0.189 0.000 0.814 341 E CB -0.300 29.530 29.700 0.217 0.000 0.752 341 E HN 0.041 nan 8.360 nan 0.000 0.466 342 V N -0.143 119.870 119.914 0.165 0.000 2.515 342 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 342 V C 1.777 177.945 176.094 0.123 0.000 1.058 342 V CA 1.189 63.562 62.300 0.122 0.000 1.064 342 V CB 0.093 31.953 31.823 0.063 0.000 0.675 342 V HN 0.138 nan 8.190 nan 0.000 0.461 343 V N -0.628 119.348 119.914 0.103 0.000 2.535 343 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 343 V C 2.344 178.484 176.094 0.076 0.000 1.045 343 V CA 1.801 64.149 62.300 0.079 0.000 1.058 343 V CB -0.604 31.256 31.823 0.061 0.000 0.689 343 V HN 0.531 nan 8.190 nan 0.000 0.461 344 Q N -0.999 118.845 119.800 0.073 0.000 2.135 344 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 344 Q C 2.133 178.121 176.000 -0.020 0.000 0.981 344 Q CA 2.187 58.000 55.803 0.016 0.000 0.856 344 Q CB -0.262 28.470 28.738 -0.011 0.000 0.902 344 Q HN 0.700 nan 8.270 nan 0.000 0.425 345 Y N -0.112 120.188 120.300 -0.001 0.000 2.163 345 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 345 Y C 2.176 178.067 175.900 -0.014 0.000 1.136 345 Y CA 1.359 59.453 58.100 -0.010 0.000 1.147 345 Y CB -0.088 38.363 38.460 -0.015 0.000 0.987 345 Y HN 0.104 nan 8.280 nan 0.000 0.509 346 M N -0.745 118.949 119.600 0.157 0.000 2.629 346 M HA -0.100 4.380 4.480 -0.000 0.000 0.257 346 M C 1.662 177.984 176.300 0.036 0.000 1.071 346 M CA 1.236 56.582 55.300 0.076 0.000 1.077 346 M CB 0.065 32.699 32.600 0.056 0.000 1.423 346 M HN 0.293 nan 8.290 nan 0.000 0.508 347 A N -0.266 122.571 122.820 0.028 0.000 1.942 347 A HA 0.037 4.357 4.320 -0.000 0.000 0.209 347 A C 2.106 179.678 177.584 -0.021 0.000 1.214 347 A CA 0.429 52.467 52.037 0.002 0.000 0.686 347 A CB -0.317 18.685 19.000 0.003 0.000 0.871 347 A HN 0.476 nan 8.150 nan 0.000 0.460 348 R N -0.256 120.223 120.500 -0.035 0.000 2.115 348 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 348 R C 1.759 178.039 176.300 -0.033 0.000 1.100 348 R CA 1.189 57.255 56.100 -0.057 0.000 0.980 348 R CB -0.269 29.956 30.300 -0.126 0.000 0.875 348 R HN 0.570 nan 8.270 nan 0.000 0.445 349 I N -0.358 120.213 120.570 0.002 0.000 2.286 349 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 349 I C 2.271 178.353 176.117 -0.058 0.000 1.104 349 I CA 0.757 62.058 61.300 0.001 0.000 1.397 349 I CB -0.195 37.831 38.000 0.044 0.000 1.072 349 I HN 0.218 nan 8.210 nan 0.000 0.417 350 C N 0.505 119.769 119.300 -0.060 0.000 2.435 350 C HA -0.079 4.380 4.460 -0.000 0.000 0.279 350 C C 2.689 177.613 174.990 -0.110 0.000 1.321 350 C CA 0.499 59.460 59.018 -0.096 0.000 1.752 350 C CB -0.935 26.765 27.740 -0.067 0.000 1.959 350 C HN 0.469 nan 8.230 nan 0.000 0.500 351 L N 0.474 121.646 121.223 -0.085 0.000 2.217 351 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 351 L C 2.619 179.442 176.870 -0.079 0.000 1.107 351 L CA 1.242 56.027 54.840 -0.091 0.000 0.783 351 L CB -0.315 41.703 42.059 -0.068 0.000 0.919 351 L HN 0.288 nan 8.230 nan 0.000 0.442 352 E N 0.079 120.239 120.200 -0.067 0.000 2.076 352 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 352 E C 2.114 178.681 176.600 -0.056 0.000 0.979 352 E CA 1.227 57.601 56.400 -0.043 0.000 0.807 352 E CB -0.018 29.667 29.700 -0.024 0.000 0.761 352 E HN 0.339 nan 8.360 nan 0.000 0.454 353 A N 0.502 123.224 122.820 -0.162 0.000 1.972 353 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 353 A C 2.183 179.644 177.584 -0.204 0.000 1.169 353 A CA 1.686 53.495 52.037 -0.380 0.000 0.635 353 A CB -0.592 18.003 19.000 -0.675 0.000 0.810 353 A HN 0.390 nan 8.150 nan 0.000 0.446 354 Q N -0.307 119.416 119.800 -0.129 0.000 2.119 354 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 354 Q C 1.990 177.999 176.000 0.014 0.000 0.972 354 Q CA 1.561 57.325 55.803 -0.065 0.000 0.847 354 Q CB -0.081 28.569 28.738 -0.147 0.000 0.903 354 Q HN 0.601 nan 8.270 nan 0.000 0.433 355 S N -0.111 115.595 115.700 0.011 0.000 2.447 355 S HA -0.041 4.428 4.470 -0.000 0.000 0.233 355 S C 1.619 176.295 174.600 0.128 0.000 1.006 355 S CA 0.804 59.036 58.200 0.053 0.000 0.957 355 S CB 0.068 63.283 63.200 0.025 0.000 0.773 355 S HN 0.511 nan 8.310 nan 0.000 0.507 356 A N 0.421 123.359 122.820 0.196 0.000 2.014 356 A HA 0.372 4.692 4.320 -0.000 0.000 0.210 356 A C 0.773 178.620 177.584 0.439 0.000 1.188 356 A CA -0.132 52.093 52.037 0.314 0.000 0.731 356 A CB -0.198 19.061 19.000 0.432 0.000 0.858 356 A HN 0.381 nan 8.150 nan 0.000 0.464 357 L N 0.769 122.256 121.223 0.440 0.000 2.483 357 L HA 0.156 4.496 4.340 -0.000 0.000 0.276 357 L C -0.086 176.957 176.870 0.289 0.000 1.213 357 L CA 0.197 55.286 54.840 0.415 0.000 0.843 357 L CB 0.166 42.430 42.059 0.342 0.000 1.107 357 L HN 0.280 nan 8.230 nan 0.000 0.487 358 N N 1.988 120.795 118.700 0.179 0.000 2.609 358 N HA 0.160 4.900 4.740 -0.000 0.000 0.234 358 N C 0.251 175.895 175.510 0.224 0.000 1.001 358 N CA -0.224 52.862 53.050 0.059 0.000 0.926 358 N CB 0.816 39.107 38.487 -0.327 0.000 1.130 358 N HN 0.623 nan 8.380 nan 0.000 0.510 359 E N 1.242 121.623 120.200 0.302 0.000 2.208 359 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 359 E C 0.852 177.682 176.600 0.383 0.000 0.988 359 E CA 0.782 57.410 56.400 0.380 0.000 0.828 359 E CB -0.098 29.819 29.700 0.361 0.000 0.763 359 E HN 0.617 nan 8.360 nan 0.000 0.478 360 Y N 0.454 120.828 120.300 0.122 0.000 2.224 360 Y HA -0.199 4.350 4.550 -0.000 0.000 0.289 360 Y C 1.954 177.837 175.900 -0.027 0.000 1.146 360 Y CA 1.080 59.060 58.100 -0.201 0.000 1.182 360 Y CB -0.100 38.209 38.460 -0.252 0.000 0.983 360 Y HN -0.123 nan 8.280 nan 0.000 0.524 361 V N -0.463 119.474 119.914 0.038 0.000 2.453 361 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 361 V C 2.144 178.227 176.094 -0.019 0.000 1.048 361 V CA 1.850 64.114 62.300 -0.060 0.000 1.049 361 V CB -0.848 30.939 31.823 -0.061 0.000 0.672 361 V HN 0.450 nan 8.190 nan 0.000 0.457 362 F N -0.318 119.628 119.950 -0.005 0.000 2.134 362 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 362 F C 2.200 178.029 175.800 0.049 0.000 1.097 362 F CA 2.028 60.047 58.000 0.031 0.000 1.264 362 F CB -0.201 38.853 39.000 0.090 0.000 1.001 362 F HN 0.250 nan 8.300 nan 0.000 0.479 363 F N 1.432 121.486 119.950 0.174 0.000 2.069 363 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 363 F C 2.236 178.034 175.800 -0.002 0.000 1.113 363 F CA 1.922 59.976 58.000 0.090 0.000 1.214 363 F CB -1.013 37.981 39.000 -0.010 0.000 0.978 363 F HN -0.103 nan 8.300 nan 0.000 0.474 364 N N 0.060 118.503 118.700 -0.428 0.000 2.309 364 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 364 N C 1.961 177.290 175.510 -0.303 0.000 1.018 364 N CA 1.347 54.082 53.050 -0.525 0.000 0.876 364 N CB -0.266 37.941 38.487 -0.466 0.000 0.972 364 N HN 0.308 nan 8.380 nan 0.000 0.434 365 S N 1.092 116.680 115.700 -0.187 0.000 2.371 365 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 365 S C 2.107 176.646 174.600 -0.102 0.000 1.029 365 S CA 0.492 58.608 58.200 -0.141 0.000 0.978 365 S CB 0.035 63.139 63.200 -0.161 0.000 0.833 365 S HN 0.247 nan 8.310 nan 0.000 0.466 366 I N 1.366 121.904 120.570 -0.054 0.000 2.286 366 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 366 I C 2.576 178.655 176.117 -0.064 0.000 1.104 366 I CA 1.034 62.304 61.300 -0.049 0.000 1.397 366 I CB -0.227 37.749 38.000 -0.040 0.000 1.072 366 I HN 0.182 nan 8.210 nan 0.000 0.417 367 K N 1.277 121.618 120.400 -0.099 0.000 2.057 367 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 367 K C 1.941 178.493 176.600 -0.080 0.000 1.049 367 K CA 1.568 57.819 56.287 -0.060 0.000 0.931 367 K CB 0.063 32.340 32.500 -0.372 0.000 0.714 367 K HN 0.005 nan 8.250 nan 0.000 0.440 368 K N 0.541 120.865 120.400 -0.127 0.000 2.439 368 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 368 K C 1.476 178.039 176.600 -0.062 0.000 1.041 368 K CA 0.520 56.748 56.287 -0.099 0.000 0.970 368 K CB 0.177 32.608 32.500 -0.115 0.000 0.773 368 K HN 0.170 nan 8.250 nan 0.000 0.479 369 L N 0.389 121.583 121.223 -0.048 0.000 2.640 369 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 369 L C 0.015 176.886 176.870 0.001 0.000 1.123 369 L CA -0.205 54.618 54.840 -0.028 0.000 0.900 369 L CB 0.222 42.260 42.059 -0.036 0.000 1.146 369 L HN 0.037 nan 8.230 nan 0.000 0.484 370 Q N 0.066 119.874 119.800 0.014 0.000 2.293 370 Q HA 0.104 4.443 4.340 -0.000 0.000 0.251 370 Q C -0.185 175.852 176.000 0.062 0.000 0.930 370 Q CA -0.024 55.811 55.803 0.053 0.000 0.893 370 Q CB 0.738 29.529 28.738 0.089 0.000 1.215 370 Q HN 0.129 nan 8.270 nan 0.000 0.425 371 H N 3.051 122.121 119.070 0.001 0.000 3.026 371 H HA 0.148 4.704 4.556 -0.000 0.000 0.289 371 H C -0.532 174.796 175.328 -0.001 0.000 1.022 371 H CA 0.088 56.133 56.048 -0.004 0.000 1.477 371 H CB 0.147 29.905 29.762 -0.006 0.000 1.510 371 H HN 0.444 nan 8.280 nan 0.000 0.535 372 I N 8.532 128.885 120.570 -0.363 0.000 2.353 372 I HA 0.168 4.337 4.170 -0.000 0.000 0.293 372 I C -1.649 174.254 176.117 -0.355 0.000 0.992 372 I CA -1.906 59.244 61.300 -0.250 0.000 1.268 372 I CB 1.530 39.432 38.000 -0.164 0.000 1.387 372 I HN 0.541 nan 8.210 nan 0.000 0.478 373 P HA 0.281 nan 4.420 nan 0.000 0.280 373 P C -0.887 176.410 177.300 -0.005 0.000 1.244 373 P CA -0.381 62.684 63.100 -0.059 0.000 0.784 373 P CB 0.824 32.505 31.700 -0.031 0.000 0.913 374 M N 1.395 120.994 119.600 -0.002 0.000 2.235 374 M HA 0.160 4.640 4.480 -0.000 0.000 0.351 374 M C 1.057 177.357 176.300 0.000 0.000 1.178 374 M CA -0.305 55.009 55.300 0.023 0.000 1.143 374 M CB 0.708 33.327 32.600 0.033 0.000 1.530 374 M HN 0.420 nan 8.290 nan 0.000 0.461 375 S N 1.738 117.432 115.700 -0.009 0.000 2.573 375 S HA 0.237 4.707 4.470 -0.000 0.000 0.277 375 S C 1.174 175.732 174.600 -0.071 0.000 1.346 375 S CA -0.268 57.897 58.200 -0.060 0.000 1.034 375 S CB 0.974 64.115 63.200 -0.097 0.000 0.879 375 S HN 0.780 nan 8.310 nan 0.000 0.528 376 A N 1.482 124.241 122.820 -0.101 0.000 1.958 376 A HA -0.209 4.110 4.320 -0.000 0.000 0.221 376 A C 1.823 179.394 177.584 -0.022 0.000 1.178 376 A CA 2.236 54.245 52.037 -0.046 0.000 0.642 376 A CB -1.304 17.698 19.000 0.003 0.000 0.816 376 A HN 0.996 nan 8.150 nan 0.000 0.453 377 D N -0.910 119.416 120.400 -0.123 0.000 2.097 377 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 377 D C 1.975 178.292 176.300 0.028 0.000 0.989 377 D CA 1.690 55.679 54.000 -0.019 0.000 0.827 377 D CB -0.165 40.566 40.800 -0.116 0.000 0.966 377 D HN 0.637 nan 8.370 nan 0.000 0.456 378 E N -0.869 119.341 120.200 0.016 0.000 2.112 378 E HA -0.034 4.315 4.350 -0.000 0.000 0.190 378 E C 1.966 178.577 176.600 0.019 0.000 0.979 378 E CA 0.733 57.176 56.400 0.071 0.000 0.814 378 E CB -0.117 29.643 29.700 0.101 0.000 0.762 378 E HN 0.290 nan 8.360 nan 0.000 0.460 379 A N 0.388 123.204 122.820 -0.007 0.000 1.969 379 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 379 A C 2.322 179.871 177.584 -0.058 0.000 1.169 379 A CA 1.014 53.027 52.037 -0.040 0.000 0.635 379 A CB -0.470 18.516 19.000 -0.022 0.000 0.810 379 A HN 0.222 nan 8.150 nan 0.000 0.445 380 V N -0.924 118.974 119.914 -0.027 0.000 2.358 380 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 380 V C 2.622 178.682 176.094 -0.056 0.000 1.047 380 V CA 2.128 64.413 62.300 -0.026 0.000 1.035 380 V CB -0.766 31.065 31.823 0.013 0.000 0.658 380 V HN 0.724 nan 8.190 nan 0.000 0.452 381 C N -1.069 118.196 119.300 -0.057 0.000 2.440 381 C HA -0.120 4.340 4.460 -0.000 0.000 0.278 381 C C 3.208 178.053 174.990 -0.241 0.000 1.295 381 C CA 1.449 60.422 59.018 -0.074 0.000 1.738 381 C CB -0.935 26.829 27.740 0.040 0.000 1.987 381 C HN 0.621 nan 8.230 nan 0.000 0.492 382 S N 0.528 115.949 115.700 -0.465 0.000 2.368 382 S HA -0.117 4.352 4.470 -0.000 0.000 0.224 382 S C 2.006 176.530 174.600 -0.127 0.000 1.029 382 S CA 1.862 59.673 58.200 -0.647 0.000 0.988 382 S CB -0.195 62.579 63.200 -0.709 0.000 0.838 382 S HN 0.644 nan 8.310 nan 0.000 0.462 383 S N 0.988 116.635 115.700 -0.089 0.000 2.461 383 S HA 0.217 4.686 4.470 -0.000 0.000 0.228 383 S C 1.983 176.567 174.600 -0.028 0.000 1.005 383 S CA 0.700 58.892 58.200 -0.013 0.000 0.942 383 S CB -0.240 62.947 63.200 -0.021 0.000 0.776 383 S HN 0.637 nan 8.310 nan 0.000 0.514 384 A N 1.016 123.797 122.820 -0.064 0.000 1.930 384 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 384 A C 2.203 179.726 177.584 -0.102 0.000 1.176 384 A CA 0.895 52.890 52.037 -0.071 0.000 0.632 384 A CB -0.627 18.333 19.000 -0.066 0.000 0.819 384 A HN 0.334 nan 8.150 nan 0.000 0.445 385 V N 1.261 121.092 119.914 -0.139 0.000 2.515 385 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 385 V C 2.410 178.306 176.094 -0.331 0.000 1.058 385 V CA 1.972 64.115 62.300 -0.261 0.000 1.064 385 V CB -1.015 30.638 31.823 -0.283 0.000 0.675 385 V HN 0.739 nan 8.190 nan 0.000 0.461 386 N N 0.337 118.916 118.700 -0.201 0.000 2.104 386 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 386 N C 1.885 177.424 175.510 0.049 0.000 1.024 386 N CA 1.798 54.862 53.050 0.024 0.000 0.853 386 N CB 0.034 38.641 38.487 0.200 0.000 1.008 386 N HN 0.458 nan 8.380 nan 0.000 0.424 387 S N 0.082 115.770 115.700 -0.019 0.000 2.419 387 S HA -0.053 4.416 4.470 -0.000 0.000 0.233 387 S C 2.075 176.631 174.600 -0.074 0.000 1.016 387 S CA 0.527 58.703 58.200 -0.040 0.000 0.974 387 S CB -0.065 63.100 63.200 -0.057 0.000 0.786 387 S HN 0.174 nan 8.310 nan 0.000 0.492 388 V N 0.562 120.402 119.914 -0.123 0.000 2.237 388 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 388 V C 1.880 177.864 176.094 -0.183 0.000 1.046 388 V CA 1.693 63.868 62.300 -0.208 0.000 1.007 388 V CB -0.862 30.740 31.823 -0.368 0.000 0.638 388 V HN 0.467 nan 8.190 nan 0.000 0.445 389 Y N 0.651 120.916 120.300 -0.058 0.000 2.274 389 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 389 Y C 2.558 178.447 175.900 -0.017 0.000 1.145 389 Y CA 1.596 59.695 58.100 -0.002 0.000 1.203 389 Y CB -0.362 38.178 38.460 0.134 0.000 0.984 389 Y HN 0.350 nan 8.280 nan 0.000 0.533 390 E N -1.423 118.854 120.200 0.127 0.000 2.152 390 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 390 E C 1.683 178.263 176.600 -0.033 0.000 0.983 390 E CA 1.458 57.889 56.400 0.050 0.000 0.818 390 E CB -0.065 29.659 29.700 0.039 0.000 0.758 390 E HN 0.177 nan 8.360 nan 0.000 0.467 391 T N -0.743 113.758 114.554 -0.087 0.000 3.044 391 T HA 0.092 4.442 4.350 -0.000 0.000 0.260 391 T C -0.258 174.384 174.700 -0.097 0.000 1.019 391 T CA -0.138 61.850 62.100 -0.187 0.000 0.921 391 T CB 0.001 68.623 68.868 -0.410 0.000 1.053 391 T HN 0.033 nan 8.240 nan 0.000 0.533 392 K N 1.008 121.382 120.400 -0.042 0.000 3.096 392 K HA -0.142 4.178 4.320 -0.000 0.000 0.266 392 K C 0.052 176.658 176.600 0.010 0.000 1.043 392 K CA 0.197 56.478 56.287 -0.010 0.000 0.758 392 K CB -1.871 30.646 32.500 0.028 0.000 1.260 392 K HN 0.494 nan 8.250 nan 0.000 0.481 393 A N 1.117 123.918 122.820 -0.031 0.000 2.488 393 A HA 0.076 4.396 4.320 -0.000 0.000 0.249 393 A C 1.028 178.588 177.584 -0.040 0.000 1.083 393 A CA 0.102 52.141 52.037 0.004 0.000 0.768 393 A CB 0.338 19.320 19.000 -0.030 0.000 1.017 393 A HN 0.381 nan 8.150 nan 0.000 0.496 394 K N 0.918 121.317 120.400 -0.001 0.000 2.356 394 K HA 0.300 4.620 4.320 -0.000 0.000 0.195 394 K C 0.455 177.006 176.600 -0.081 0.000 1.037 394 K CA 0.947 57.220 56.287 -0.024 0.000 1.014 394 K CB 0.361 32.882 32.500 0.034 0.000 0.815 394 K HN 0.779 nan 8.250 nan 0.000 0.507 395 A N 1.113 123.896 122.820 -0.062 0.000 2.498 395 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 395 A C -1.566 175.971 177.584 -0.079 0.000 1.075 395 A CA -0.702 51.282 52.037 -0.089 0.000 0.714 395 A CB 1.538 20.548 19.000 0.017 0.000 1.299 395 A HN 0.129 nan 8.150 nan 0.000 0.407 396 M N 1.866 121.409 119.600 -0.095 0.000 2.326 396 M HA 0.644 5.124 4.480 -0.000 0.000 0.292 396 M C -2.166 174.117 176.300 -0.029 0.000 1.081 396 M CA -0.426 54.833 55.300 -0.069 0.000 0.919 396 M CB 2.045 34.581 32.600 -0.106 0.000 1.634 396 M HN 0.425 nan 8.290 nan 0.000 0.451 397 V N 5.676 125.590 119.914 0.000 0.000 2.443 397 V HA 0.640 4.760 4.120 -0.000 0.000 0.293 397 V C -0.827 175.286 176.094 0.031 0.000 1.021 397 V CA -0.704 61.609 62.300 0.022 0.000 0.848 397 V CB 1.739 33.587 31.823 0.041 0.000 0.998 397 V HN 0.719 nan 8.190 nan 0.000 0.424 398 V N 3.786 123.713 119.914 0.022 0.000 2.555 398 V HA 0.667 4.787 4.120 -0.000 0.000 0.302 398 V C -0.503 175.605 176.094 0.023 0.000 1.038 398 V CA -0.875 61.445 62.300 0.033 0.000 0.887 398 V CB 1.900 33.739 31.823 0.027 0.000 0.991 398 V HN 0.618 nan 8.190 nan 0.000 0.434 399 L N 3.517 124.764 121.223 0.039 0.000 2.265 399 L HA 0.680 5.019 4.340 -0.000 0.000 0.288 399 L C 0.282 177.163 176.870 0.019 0.000 1.058 399 L CA 0.101 54.944 54.840 0.004 0.000 0.809 399 L CB 1.471 43.522 42.059 -0.014 0.000 1.179 399 L HN 0.893 nan 8.230 nan 0.000 0.429 400 S N 2.139 117.844 115.700 0.009 0.000 2.706 400 S HA 0.310 4.779 4.470 -0.000 0.000 0.270 400 S C 0.373 174.987 174.600 0.024 0.000 1.163 400 S CA -0.747 57.468 58.200 0.025 0.000 1.042 400 S CB 0.829 64.048 63.200 0.032 0.000 1.079 400 S HN 0.627 nan 8.310 nan 0.000 0.474 401 N N 2.046 120.763 118.700 0.028 0.000 2.109 401 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 401 N C 1.270 176.806 175.510 0.044 0.000 1.034 401 N CA 1.452 54.522 53.050 0.034 0.000 0.846 401 N CB -0.702 37.805 38.487 0.033 0.000 1.010 401 N HN 0.795 nan 8.380 nan 0.000 0.425 402 T N -2.258 112.322 114.554 0.042 0.000 2.793 402 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 402 T C 1.524 176.248 174.700 0.041 0.000 1.038 402 T CA -0.171 61.954 62.100 0.042 0.000 0.948 402 T CB 0.718 69.610 68.868 0.040 0.000 1.231 402 T HN 0.150 nan 8.240 nan 0.000 0.538 403 G N -0.941 107.881 108.800 0.038 0.000 2.572 403 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 403 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 403 G C 1.668 176.592 174.900 0.040 0.000 1.133 403 G CA -0.143 44.979 45.100 0.037 0.000 0.791 403 G HN 0.685 nan 8.290 nan 0.000 0.538 404 R N 0.578 121.104 120.500 0.043 0.000 2.080 404 R HA -0.081 4.259 4.340 -0.000 0.000 0.236 404 R C 2.869 179.204 176.300 0.058 0.000 1.137 404 R CA 1.676 57.805 56.100 0.049 0.000 0.943 404 R CB -0.452 29.878 30.300 0.050 0.000 0.846 404 R HN 0.284 nan 8.270 nan 0.000 0.431 405 S N 0.307 116.044 115.700 0.062 0.000 2.382 405 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 405 S C 1.969 176.606 174.600 0.062 0.000 1.027 405 S CA 1.217 59.458 58.200 0.069 0.000 0.991 405 S CB -0.106 63.135 63.200 0.068 0.000 0.823 405 S HN 0.494 nan 8.310 nan 0.000 0.469 406 A N 1.682 124.532 122.820 0.049 0.000 1.898 406 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 406 A C 2.137 179.749 177.584 0.047 0.000 1.181 406 A CA 0.991 53.053 52.037 0.040 0.000 0.620 406 A CB -0.365 18.652 19.000 0.028 0.000 0.819 406 A HN 0.387 nan 8.150 nan 0.000 0.442 407 R N -1.258 119.271 120.500 0.048 0.000 2.092 407 R HA -0.049 4.290 4.340 -0.000 0.000 0.231 407 R C 1.961 178.298 176.300 0.061 0.000 1.119 407 R CA 1.255 57.382 56.100 0.044 0.000 0.970 407 R CB -0.479 29.843 30.300 0.037 0.000 0.864 407 R HN 0.449 nan 8.270 nan 0.000 0.440 408 L N 0.683 121.958 121.223 0.086 0.000 2.275 408 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 408 L C 1.888 178.900 176.870 0.237 0.000 1.119 408 L CA 1.332 56.257 54.840 0.142 0.000 0.790 408 L CB 0.050 42.192 42.059 0.139 0.000 0.919 408 L HN -0.093 nan 8.230 nan 0.000 0.443 409 V N -0.791 119.224 119.914 0.168 0.000 2.446 409 V HA -0.078 4.042 4.120 -0.000 0.000 0.244 409 V C 2.588 178.788 176.094 0.177 0.000 1.039 409 V CA 1.243 63.651 62.300 0.179 0.000 1.045 409 V CB -0.836 31.037 31.823 0.082 0.000 0.681 409 V HN 0.499 nan 8.190 nan 0.000 0.459 410 A N -0.110 122.768 122.820 0.096 0.000 2.121 410 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 410 A C 2.244 179.840 177.584 0.019 0.000 1.154 410 A CA 1.732 53.798 52.037 0.050 0.000 0.679 410 A CB -0.504 18.509 19.000 0.022 0.000 0.795 410 A HN 0.531 nan 8.150 nan 0.000 0.458 411 K N -1.464 118.947 120.400 0.018 0.000 2.211 411 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 411 K C 0.730 177.189 176.600 -0.235 0.000 1.047 411 K CA 1.558 57.765 56.287 -0.133 0.000 0.935 411 K CB -0.238 32.144 32.500 -0.196 0.000 0.728 411 K HN 0.592 nan 8.250 nan 0.000 0.452 412 Y N 0.481 120.851 120.300 0.117 0.000 2.458 412 Y HA 0.270 4.820 4.550 -0.001 0.000 0.256 412 Y C -0.297 175.763 175.900 0.267 0.000 1.159 412 Y CA -0.441 57.817 58.100 0.265 0.000 1.261 412 Y CB 0.667 39.347 38.460 0.367 0.000 1.119 412 Y HN -0.092 nan 8.280 nan 0.000 0.524 413 R N 0.288 120.897 120.500 0.182 0.000 2.992 413 R HA -0.141 4.199 4.340 -0.000 0.000 0.263 413 R C -3.074 173.341 176.300 0.191 0.000 0.902 413 R CA 0.183 56.336 56.100 0.087 0.000 0.667 413 R CB -1.836 28.416 30.300 -0.081 0.000 1.504 413 R HN 0.247 nan 8.270 nan 0.000 0.489 414 P HA 0.045 nan 4.420 nan 0.000 0.276 414 P C 0.314 177.597 177.300 -0.029 0.000 1.244 414 P CA -0.363 62.700 63.100 -0.061 0.000 0.801 414 P CB 0.460 32.051 31.700 -0.181 0.000 1.006 415 N N 0.107 118.690 118.700 -0.195 0.000 2.362 415 N HA 0.020 4.760 4.740 -0.000 0.000 0.204 415 N C 0.024 175.532 175.510 -0.003 0.000 1.166 415 N CA -0.352 52.699 53.050 0.001 0.000 0.831 415 N CB -1.259 37.268 38.487 0.067 0.000 1.008 415 N HN 0.440 nan 8.380 nan 0.000 0.472 416 C N -2.234 116.994 119.300 -0.119 0.000 2.889 416 C HA 0.757 5.216 4.460 -0.000 0.000 0.307 416 C C -2.963 171.730 174.990 -0.495 0.000 1.251 416 C CA -2.206 56.663 59.018 -0.248 0.000 1.593 416 C CB 1.577 29.168 27.740 -0.248 0.000 2.104 416 C HN 0.022 nan 8.230 nan 0.000 0.476 417 P HA 0.316 nan 4.420 nan 0.000 0.265 417 P C -0.728 176.286 177.300 -0.477 0.000 1.193 417 P CA 0.422 62.894 63.100 -1.047 0.000 0.765 417 P CB 0.221 31.041 31.700 -1.466 0.000 0.823 418 I N 2.847 123.243 120.570 -0.290 0.000 2.321 418 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 418 I C -0.245 175.832 176.117 -0.067 0.000 0.998 418 I CA -0.711 60.510 61.300 -0.132 0.000 1.227 418 I CB 1.284 39.243 38.000 -0.068 0.000 1.368 418 I HN -0.024 nan 8.210 nan 0.000 0.466 419 V N 6.266 126.164 119.914 -0.026 0.000 2.328 419 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 419 V C -0.190 175.891 176.094 -0.021 0.000 1.021 419 V CA -0.567 61.741 62.300 0.013 0.000 0.838 419 V CB 1.382 33.275 31.823 0.115 0.000 0.999 419 V HN 0.845 nan 8.190 nan 0.000 0.447 420 C N 6.625 125.894 119.300 -0.053 0.000 2.295 420 C HA 0.712 5.171 4.460 -0.000 0.000 0.331 420 C C 0.099 175.055 174.990 -0.055 0.000 1.280 420 C CA -0.261 58.734 59.018 -0.038 0.000 1.746 420 C CB 0.436 28.164 27.740 -0.019 0.000 2.328 420 C HN 0.695 nan 8.230 nan 0.000 0.521 421 V N 6.600 126.490 119.914 -0.040 0.000 2.294 421 V HA 0.420 4.540 4.120 -0.000 0.000 0.272 421 V C 0.530 176.603 176.094 -0.035 0.000 1.027 421 V CA 0.037 62.310 62.300 -0.044 0.000 0.823 421 V CB 0.991 32.768 31.823 -0.078 0.000 1.030 421 V HN 0.965 nan 8.190 nan 0.000 0.457 422 T N 2.347 116.902 114.554 0.000 0.000 2.829 422 T HA 0.349 4.699 4.350 -0.000 0.000 0.280 422 T C 1.199 175.891 174.700 -0.015 0.000 0.999 422 T CA 0.264 62.376 62.100 0.020 0.000 0.983 422 T CB 1.663 70.571 68.868 0.067 0.000 0.968 422 T HN 0.837 nan 8.240 nan 0.000 0.446 423 T N 2.194 116.733 114.554 -0.026 0.000 3.043 423 T HA 0.230 4.580 4.350 -0.000 0.000 0.263 423 T C 0.906 175.648 174.700 0.070 0.000 1.094 423 T CA 0.224 62.269 62.100 -0.092 0.000 1.127 423 T CB 0.011 68.865 68.868 -0.023 0.000 0.905 423 T HN 0.373 nan 8.240 nan 0.000 0.490 424 R N 0.561 121.165 120.500 0.173 0.000 2.297 424 R HA 0.522 4.861 4.340 -0.000 0.000 0.308 424 R C 0.850 177.360 176.300 0.350 0.000 1.029 424 R CA -0.635 55.614 56.100 0.247 0.000 0.929 424 R CB 0.939 31.315 30.300 0.128 0.000 1.046 424 R HN 0.058 nan 8.270 nan 0.000 0.461 425 L N 2.461 123.850 121.223 0.277 0.000 2.156 425 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 425 L C 1.882 178.744 176.870 -0.013 0.000 1.095 425 L CA 1.740 56.567 54.840 -0.022 0.000 0.770 425 L CB -0.293 41.601 42.059 -0.275 0.000 0.914 425 L HN 0.719 nan 8.230 nan 0.000 0.439 426 Q N -1.551 118.261 119.800 0.020 0.000 2.172 426 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 426 Q C 1.749 177.762 176.000 0.021 0.000 0.964 426 Q CA 1.740 57.546 55.803 0.005 0.000 0.855 426 Q CB 0.092 28.832 28.738 0.004 0.000 0.918 426 Q HN 0.486 nan 8.270 nan 0.000 0.444 427 T N -0.191 114.394 114.554 0.051 0.000 2.833 427 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 427 T C 1.874 176.601 174.700 0.045 0.000 1.054 427 T CA 1.137 63.268 62.100 0.051 0.000 1.135 427 T CB -0.381 68.527 68.868 0.067 0.000 0.869 427 T HN 0.413 nan 8.240 nan 0.000 0.466 428 C N 1.468 120.800 119.300 0.053 0.000 2.413 428 C HA -0.053 4.407 4.460 -0.000 0.000 0.276 428 C C 2.869 177.867 174.990 0.014 0.000 1.236 428 C CA 0.573 59.611 59.018 0.033 0.000 1.735 428 C CB -0.928 26.829 27.740 0.028 0.000 2.031 428 C HN 0.556 nan 8.230 nan 0.000 0.474 429 R N 0.202 120.704 120.500 0.002 0.000 2.115 429 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 429 R C 2.269 178.573 176.300 0.005 0.000 1.100 429 R CA 0.975 57.073 56.100 -0.003 0.000 0.980 429 R CB -0.342 29.946 30.300 -0.020 0.000 0.875 429 R HN 0.673 nan 8.270 nan 0.000 0.445 430 Q N 0.500 120.305 119.800 0.007 0.000 2.224 430 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 430 Q C 1.700 177.716 176.000 0.026 0.000 0.970 430 Q CA 0.859 56.670 55.803 0.012 0.000 0.865 430 Q CB 0.135 28.880 28.738 0.011 0.000 0.922 430 Q HN 0.350 nan 8.270 nan 0.000 0.445 431 L N 1.027 122.266 121.223 0.027 0.000 2.627 431 L HA -0.008 4.331 4.340 -0.000 0.000 0.233 431 L C 1.048 177.941 176.870 0.038 0.000 1.144 431 L CA -0.196 54.663 54.840 0.032 0.000 0.892 431 L CB -0.123 41.952 42.059 0.027 0.000 1.039 431 L HN 0.160 nan 8.230 nan 0.000 0.442 432 N N 0.894 119.618 118.700 0.040 0.000 2.515 432 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 432 N C 1.508 177.054 175.510 0.061 0.000 1.109 432 N CA 0.868 53.948 53.050 0.050 0.000 0.903 432 N CB 0.212 38.728 38.487 0.047 0.000 0.969 432 N HN 0.561 nan 8.380 nan 0.000 0.450 433 I N -3.448 117.160 120.570 0.063 0.000 3.976 433 I HA 0.252 4.422 4.170 -0.000 0.000 0.337 433 I C -0.424 175.722 176.117 0.050 0.000 1.359 433 I CA -0.063 61.279 61.300 0.071 0.000 1.098 433 I CB 0.198 38.261 38.000 0.105 0.000 1.027 433 I HN -0.305 nan 8.210 nan 0.000 0.394 434 T N 3.036 117.615 114.554 0.042 0.000 2.770 434 T HA 0.163 4.513 4.350 -0.000 0.000 0.297 434 T C -0.123 174.595 174.700 0.030 0.000 0.997 434 T CA -0.242 61.876 62.100 0.030 0.000 0.949 434 T CB 1.047 69.933 68.868 0.029 0.000 0.941 434 T HN 0.275 nan 8.240 nan 0.000 0.457 435 Q N 2.161 121.971 119.800 0.017 0.000 2.315 435 Q HA 0.122 4.462 4.340 -0.000 0.000 0.289 435 Q C 1.221 177.245 176.000 0.041 0.000 1.044 435 Q CA 1.593 57.408 55.803 0.020 0.000 0.920 435 Q CB 0.167 28.895 28.738 -0.017 0.000 1.214 435 Q HN 1.099 nan 8.270 nan 0.000 0.392 436 G N 2.757 111.611 108.800 0.089 0.000 2.184 436 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 436 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 436 G C -0.130 174.810 174.900 0.066 0.000 0.975 436 G CA 0.217 45.405 45.100 0.146 0.000 0.642 436 G HN 0.579 nan 8.290 nan 0.000 0.536 437 V N 0.847 120.792 119.914 0.052 0.000 2.394 437 V HA 0.531 4.651 4.120 -0.000 0.000 0.282 437 V C 0.136 176.257 176.094 0.044 0.000 1.031 437 V CA -0.473 61.843 62.300 0.026 0.000 0.881 437 V CB 1.627 33.463 31.823 0.020 0.000 0.982 437 V HN 0.356 nan 8.190 nan 0.000 0.451 438 E N 2.735 122.958 120.200 0.039 0.000 2.114 438 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 438 E C -0.683 175.848 176.600 -0.113 0.000 0.896 438 E CA -0.303 56.127 56.400 0.051 0.000 0.750 438 E CB 1.552 31.403 29.700 0.252 0.000 1.121 438 E HN 0.666 nan 8.360 nan 0.000 0.413 439 S N 1.723 117.354 115.700 -0.116 0.000 2.545 439 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 439 S C -0.190 174.253 174.600 -0.263 0.000 1.299 439 S CA -0.675 57.443 58.200 -0.137 0.000 1.048 439 S CB 1.104 64.282 63.200 -0.036 0.000 0.938 439 S HN 0.220 nan 8.310 nan 0.000 0.496 440 V N 3.616 123.402 119.914 -0.213 0.000 2.604 440 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 440 V C -0.812 175.314 176.094 0.053 0.000 1.043 440 V CA -0.811 61.383 62.300 -0.177 0.000 0.888 440 V CB 1.518 33.190 31.823 -0.252 0.000 0.995 440 V HN 0.822 nan 8.190 nan 0.000 0.429 441 F N 5.035 124.964 119.950 -0.034 0.000 2.410 441 F HA 0.649 5.175 4.527 -0.001 0.000 0.349 441 F C -0.829 175.022 175.800 0.085 0.000 1.117 441 F CA -1.017 56.995 58.000 0.020 0.000 1.104 441 F CB 1.049 40.043 39.000 -0.010 0.000 1.122 441 F HN 0.419 nan 8.300 nan 0.000 0.483 442 F N 6.105 125.609 119.950 -0.743 0.000 2.427 442 F HA 0.260 4.787 4.527 -0.001 0.000 0.348 442 F C -0.045 175.198 175.800 -0.929 0.000 1.125 442 F CA -0.772 56.869 58.000 -0.599 0.000 0.989 442 F CB 0.558 39.365 39.000 -0.321 0.000 1.165 442 F HN 0.376 nan 8.300 nan 0.000 0.442 443 D N 5.093 124.944 120.400 -0.915 0.000 2.383 443 D HA 0.178 4.817 4.640 -0.000 0.000 0.245 443 D C 0.845 176.934 176.300 -0.351 0.000 1.263 443 D CA 0.329 54.001 54.000 -0.548 0.000 0.936 443 D CB 1.409 42.071 40.800 -0.230 0.000 1.053 443 D HN 0.749 nan 8.370 nan 0.000 0.507 444 A N 3.687 126.386 122.820 -0.200 0.000 2.119 444 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 444 A C 1.623 179.114 177.584 -0.156 0.000 1.153 444 A CA 0.745 52.722 52.037 -0.100 0.000 0.692 444 A CB 0.187 19.165 19.000 -0.036 0.000 0.799 444 A HN 0.439 nan 8.150 nan 0.000 0.458 445 D N -0.099 120.236 120.400 -0.108 0.000 2.317 445 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 445 D C 1.797 178.033 176.300 -0.107 0.000 0.966 445 D CA 1.552 55.499 54.000 -0.089 0.000 0.876 445 D CB 0.103 40.889 40.800 -0.023 0.000 0.927 445 D HN 0.850 nan 8.370 nan 0.000 0.519 446 K N -0.418 119.903 120.400 -0.131 0.000 2.443 446 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 446 K C 1.714 178.219 176.600 -0.159 0.000 1.278 446 K CA -0.035 56.175 56.287 -0.128 0.000 0.925 446 K CB -0.156 32.278 32.500 -0.111 0.000 1.225 446 K HN -0.063 nan 8.250 nan 0.000 0.514 447 L N 1.513 122.607 121.223 -0.215 0.000 2.591 447 L HA 0.294 4.634 4.340 -0.000 0.000 0.228 447 L C 0.592 177.403 176.870 -0.098 0.000 1.133 447 L CA 0.292 55.004 54.840 -0.214 0.000 0.880 447 L CB 0.071 41.858 42.059 -0.453 0.000 1.033 447 L HN 0.599 nan 8.230 nan 0.000 0.450 448 G N -0.791 107.932 108.800 -0.130 0.000 2.631 448 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.504 448 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.504 448 G C 0.058 174.867 174.900 -0.152 0.000 1.306 448 G CA -0.414 44.597 45.100 -0.148 0.000 0.897 448 G HN 0.148 nan 8.290 nan 0.000 0.520 449 H N 0.336 119.434 119.070 0.046 0.000 2.512 449 H HA 0.101 4.657 4.556 -0.000 0.000 0.279 449 H C 1.260 176.601 175.328 0.022 0.000 0.999 449 H CA 1.224 57.292 56.048 0.034 0.000 1.283 449 H CB 0.259 30.031 29.762 0.017 0.000 1.421 449 H HN 0.763 nan 8.280 nan 0.000 0.554 450 D N 2.302 122.783 120.400 0.134 0.000 3.133 450 D HA -0.138 4.502 4.640 -0.000 0.000 0.239 450 D C -0.334 175.980 176.300 0.023 0.000 1.136 450 D CA 0.231 54.272 54.000 0.067 0.000 0.898 450 D CB -0.539 40.230 40.800 -0.051 0.000 0.959 450 D HN 0.550 nan 8.370 nan 0.000 0.415 451 E N 1.559 121.786 120.200 0.045 0.000 2.227 451 E HA 0.504 4.854 4.350 -0.000 0.000 0.282 451 E C 1.346 177.943 176.600 -0.006 0.000 1.015 451 E CA -0.320 56.090 56.400 0.016 0.000 0.823 451 E CB 1.419 31.134 29.700 0.025 0.000 1.081 451 E HN 0.693 nan 8.360 nan 0.000 0.396 452 G N 3.155 111.942 108.800 -0.020 0.000 2.218 452 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 452 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 452 G C 0.301 175.135 174.900 -0.109 0.000 0.994 452 G CA -0.118 44.957 45.100 -0.043 0.000 0.637 452 G HN 0.468 nan 8.290 nan 0.000 0.505 453 K N -0.576 119.731 120.400 -0.155 0.000 3.069 453 K HA -0.241 4.079 4.320 -0.000 0.000 0.267 453 K C 0.973 177.386 176.600 -0.313 0.000 1.082 453 K CA 1.767 57.880 56.287 -0.289 0.000 0.782 453 K CB -1.667 30.540 32.500 -0.489 0.000 1.230 453 K HN 0.622 nan 8.250 nan 0.000 0.488 454 E N 0.039 120.078 120.200 -0.269 0.000 2.028 454 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 454 E C 1.636 178.004 176.600 -0.387 0.000 0.984 454 E CA 1.622 57.808 56.400 -0.357 0.000 0.800 454 E CB -0.121 29.287 29.700 -0.487 0.000 0.758 454 E HN 0.680 nan 8.360 nan 0.000 0.448 455 H N -1.031 117.939 119.070 -0.166 0.000 2.497 455 H HA 0.227 4.783 4.556 -0.000 0.000 0.282 455 H C 1.750 176.886 175.328 -0.319 0.000 1.003 455 H CA 0.533 56.503 56.048 -0.130 0.000 1.307 455 H CB 0.304 30.086 29.762 0.034 0.000 1.437 455 H HN -0.071 nan 8.280 nan 0.000 0.544 456 R N 0.121 120.321 120.500 -0.500 0.000 2.115 456 R HA -0.045 4.294 4.340 -0.000 0.000 0.226 456 R C 1.855 177.989 176.300 -0.276 0.000 1.100 456 R CA 0.881 56.605 56.100 -0.626 0.000 0.980 456 R CB 0.012 29.915 30.300 -0.662 0.000 0.875 456 R HN 0.168 nan 8.270 nan 0.000 0.445 457 V N 0.707 120.483 119.914 -0.230 0.000 2.379 457 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 457 V C 2.357 178.421 176.094 -0.050 0.000 1.044 457 V CA 1.861 64.082 62.300 -0.130 0.000 1.036 457 V CB -0.470 31.264 31.823 -0.149 0.000 0.664 457 V HN 0.354 nan 8.190 nan 0.000 0.453 458 A N -0.025 122.768 122.820 -0.046 0.000 1.972 458 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 458 A C 2.365 179.989 177.584 0.068 0.000 1.169 458 A CA 1.855 53.901 52.037 0.014 0.000 0.635 458 A CB -0.577 18.434 19.000 0.018 0.000 0.810 458 A HN 0.552 nan 8.150 nan 0.000 0.446 459 A N -0.548 122.324 122.820 0.086 0.000 1.969 459 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 459 A C 2.321 179.988 177.584 0.138 0.000 1.169 459 A CA 1.673 53.801 52.037 0.151 0.000 0.635 459 A CB -1.114 18.036 19.000 0.250 0.000 0.810 459 A HN 0.655 nan 8.150 nan 0.000 0.445 460 G N -0.661 108.190 108.800 0.086 0.000 2.403 460 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 460 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 460 G C 1.418 176.414 174.900 0.160 0.000 1.154 460 G CA 1.156 46.321 45.100 0.108 0.000 0.784 460 G HN 0.304 nan 8.290 nan 0.000 0.538 461 V N 0.825 120.805 119.914 0.110 0.000 2.453 461 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 461 V C 2.583 178.739 176.094 0.103 0.000 1.048 461 V CA 2.045 64.404 62.300 0.097 0.000 1.049 461 V CB -0.075 31.781 31.823 0.056 0.000 0.672 461 V HN 0.483 nan 8.190 nan 0.000 0.457 462 E N 0.702 120.971 120.200 0.115 0.000 2.085 462 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 462 E C 1.916 178.591 176.600 0.125 0.000 0.994 462 E CA 1.806 58.269 56.400 0.105 0.000 0.801 462 E CB -0.495 29.276 29.700 0.118 0.000 0.743 462 E HN 0.522 nan 8.360 nan 0.000 0.453 463 F N 0.315 120.290 119.950 0.041 0.000 2.186 463 F HA 0.016 4.543 4.527 0.000 0.000 0.299 463 F C 2.036 177.853 175.800 0.028 0.000 1.090 463 F CA 1.496 59.521 58.000 0.041 0.000 1.307 463 F CB -0.438 38.606 39.000 0.073 0.000 1.019 463 F HN 0.145 nan 8.300 nan 0.000 0.489 464 A N -0.058 122.853 122.820 0.151 0.000 1.968 464 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 464 A C 2.257 179.783 177.584 -0.097 0.000 1.169 464 A CA 0.976 53.084 52.037 0.119 0.000 0.638 464 A CB -0.432 18.728 19.000 0.267 0.000 0.812 464 A HN 0.221 nan 8.150 nan 0.000 0.446 465 K N 0.624 120.986 120.400 -0.064 0.000 2.057 465 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 465 K C 2.449 178.948 176.600 -0.168 0.000 1.050 465 K CA 1.626 57.859 56.287 -0.090 0.000 0.935 465 K CB -0.476 32.002 32.500 -0.037 0.000 0.715 465 K HN 0.662 nan 8.250 nan 0.000 0.439 466 S N 1.082 116.660 115.700 -0.204 0.000 2.383 466 S HA -0.045 4.424 4.470 -0.000 0.000 0.227 466 S C 1.741 176.131 174.600 -0.351 0.000 1.026 466 S CA 0.822 58.881 58.200 -0.235 0.000 0.981 466 S CB -0.035 63.039 63.200 -0.209 0.000 0.818 466 S HN 0.087 nan 8.310 nan 0.000 0.472 467 K N 1.113 121.170 120.400 -0.571 0.000 2.459 467 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 467 K C 1.234 177.387 176.600 -0.744 0.000 1.030 467 K CA 0.662 56.500 56.287 -0.748 0.000 1.026 467 K CB -0.496 31.320 32.500 -1.140 0.000 0.809 467 K HN 0.657 nan 8.250 nan 0.000 0.504 468 G N 1.621 110.099 108.800 -0.536 0.000 2.212 468 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.255 468 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.255 468 G C 0.286 175.062 174.900 -0.207 0.000 1.062 468 G CA 0.154 45.075 45.100 -0.299 0.000 0.815 468 G HN 0.199 nan 8.290 nan 0.000 0.497 469 Y N -0.767 119.499 120.300 -0.058 0.000 2.269 469 Y HA 0.329 4.879 4.550 -0.000 0.000 0.294 469 Y C 1.792 177.673 175.900 -0.032 0.000 1.120 469 Y CA 0.569 58.642 58.100 -0.044 0.000 1.159 469 Y CB -0.079 38.342 38.460 -0.064 0.000 1.024 469 Y HN 0.703 nan 8.280 nan 0.000 0.532 470 V N -1.146 118.831 119.914 0.105 0.000 2.588 470 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 470 V C -0.810 175.286 176.094 0.004 0.000 1.042 470 V CA -1.328 61.002 62.300 0.048 0.000 0.877 470 V CB 1.715 33.567 31.823 0.048 0.000 0.996 470 V HN -0.048 nan 8.190 nan 0.000 0.425 471 Q N 1.257 121.051 119.800 -0.010 0.000 2.293 471 Q HA 0.563 4.903 4.340 -0.000 0.000 0.216 471 Q C 0.095 176.073 176.000 -0.037 0.000 1.003 471 Q CA -0.565 55.223 55.803 -0.025 0.000 0.995 471 Q CB 0.755 29.478 28.738 -0.024 0.000 1.172 471 Q HN 0.861 nan 8.270 nan 0.000 0.518 472 T N 1.012 115.542 114.554 -0.040 0.000 2.751 472 T HA 0.430 4.779 4.350 -0.000 0.000 0.290 472 T C 0.438 175.096 174.700 -0.070 0.000 0.919 472 T CA 0.665 62.735 62.100 -0.050 0.000 1.136 472 T CB -0.329 68.516 68.868 -0.039 0.000 0.875 472 T HN 0.808 nan 8.240 nan 0.000 0.532 473 G N 3.097 111.834 108.800 -0.106 0.000 2.237 473 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.153 473 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.153 473 G C -0.725 174.039 174.900 -0.226 0.000 1.039 473 G CA -0.819 44.185 45.100 -0.160 0.000 0.719 473 G HN 0.676 nan 8.290 nan 0.000 0.491 474 D N -0.838 119.428 120.400 -0.224 0.000 2.780 474 D HA 0.567 5.206 4.640 -0.000 0.000 0.242 474 D C -0.157 176.016 176.300 -0.212 0.000 1.135 474 D CA -0.366 53.511 54.000 -0.205 0.000 0.859 474 D CB 0.920 41.683 40.800 -0.060 0.000 1.530 474 D HN 0.160 nan 8.370 nan 0.000 0.493 475 Y N 0.556 120.853 120.300 -0.005 0.000 2.346 475 Y HA 0.361 4.911 4.550 -0.000 0.000 0.330 475 Y C 0.480 176.371 175.900 -0.015 0.000 1.178 475 Y CA -0.520 57.574 58.100 -0.010 0.000 1.331 475 Y CB 0.875 39.325 38.460 -0.015 0.000 1.253 475 Y HN 0.273 nan 8.280 nan 0.000 0.529 476 C N 4.079 123.465 119.300 0.143 0.000 2.446 476 C HA 0.676 5.136 4.460 -0.000 0.000 0.329 476 C C -0.892 174.131 174.990 0.055 0.000 1.166 476 C CA -0.792 58.269 59.018 0.071 0.000 1.341 476 C CB -0.453 27.317 27.740 0.051 0.000 1.970 476 C HN 0.640 nan 8.230 nan 0.000 0.452 477 V N 7.439 127.363 119.914 0.017 0.000 2.372 477 V HA 0.305 4.425 4.120 -0.000 0.000 0.261 477 V C 0.239 176.331 176.094 -0.002 0.000 1.055 477 V CA -0.049 62.248 62.300 -0.006 0.000 0.930 477 V CB 0.787 32.584 31.823 -0.044 0.000 1.031 477 V HN 0.717 nan 8.190 nan 0.000 0.479 478 V N 6.961 126.882 119.914 0.012 0.000 2.427 478 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 478 V C -0.105 175.983 176.094 -0.011 0.000 1.034 478 V CA -0.473 61.855 62.300 0.045 0.000 0.893 478 V CB 1.699 33.591 31.823 0.115 0.000 0.982 478 V HN 0.664 nan 8.190 nan 0.000 0.452 479 I N 5.673 126.257 120.570 0.024 0.000 2.418 479 I HA 0.702 4.872 4.170 -0.000 0.000 0.287 479 I C -0.017 176.121 176.117 0.035 0.000 1.008 479 I CA -0.176 61.091 61.300 -0.056 0.000 1.104 479 I CB 1.403 39.391 38.000 -0.020 0.000 1.264 479 I HN 1.031 nan 8.210 nan 0.000 0.438 480 H N 4.126 123.185 119.070 -0.018 0.000 3.868 480 H HA 0.910 5.466 4.556 -0.000 0.000 0.349 480 H C -1.064 174.241 175.328 -0.038 0.000 1.536 480 H CA -0.890 55.141 56.048 -0.029 0.000 1.130 480 H CB 0.748 30.484 29.762 -0.043 0.000 1.578 480 H HN 0.537 nan 8.280 nan 0.000 0.809 481 A N 0.170 123.065 122.820 0.126 0.000 2.437 481 A HA 0.463 4.783 4.320 -0.000 0.000 0.292 481 A C -0.788 176.835 177.584 0.066 0.000 1.173 481 A CA -0.229 51.805 52.037 -0.005 0.000 0.785 481 A CB 0.873 19.814 19.000 -0.097 0.000 1.351 481 A HN 0.816 nan 8.150 nan 0.000 0.431 482 D N -0.628 119.750 120.400 -0.037 0.000 2.447 482 D HA 0.036 4.676 4.640 -0.000 0.000 0.265 482 D C 0.076 176.356 176.300 -0.032 0.000 1.250 482 D CA -0.070 53.911 54.000 -0.032 0.000 1.046 482 D CB -0.032 40.674 40.800 -0.157 0.000 1.095 482 D HN 0.729 nan 8.370 nan 0.000 0.555 483 H N -1.642 117.419 119.070 -0.017 0.000 2.708 483 H HA 0.329 4.885 4.556 -0.000 0.000 0.309 483 H C 0.337 175.646 175.328 -0.031 0.000 1.084 483 H CA -0.198 55.836 56.048 -0.023 0.000 1.165 483 H CB 0.162 29.914 29.762 -0.017 0.000 1.388 483 H HN 0.445 nan 8.280 nan 0.000 0.553 484 K N 0.152 120.442 120.400 -0.185 0.000 2.826 484 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 484 K C -0.281 176.243 176.600 -0.127 0.000 1.516 484 K CA 0.076 56.276 56.287 -0.144 0.000 1.213 484 K CB 1.117 33.502 32.500 -0.192 0.000 1.762 484 K HN 0.043 nan 8.250 nan 0.000 0.583 485 V N 4.001 123.813 119.914 -0.171 0.000 2.427 485 V HA 0.196 4.316 4.120 -0.000 0.000 0.268 485 V C -0.525 175.425 176.094 -0.239 0.000 1.046 485 V CA 0.161 62.325 62.300 -0.226 0.000 0.970 485 V CB 0.827 32.455 31.823 -0.325 0.000 1.001 485 V HN 0.162 nan 8.190 nan 0.000 0.476 486 K N 3.255 123.540 120.400 -0.192 0.000 2.324 486 K HA 0.731 5.051 4.320 -0.000 0.000 0.253 486 K C 0.766 177.302 176.600 -0.106 0.000 0.932 486 K CA -0.026 56.181 56.287 -0.133 0.000 0.799 486 K CB 2.007 34.468 32.500 -0.065 0.000 1.154 486 K HN 0.799 nan 8.250 nan 0.000 0.425 487 G N 1.614 110.377 108.800 -0.062 0.000 2.545 487 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.195 487 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.195 487 G C -0.848 174.148 174.900 0.160 0.000 1.009 487 G CA 0.142 45.279 45.100 0.062 0.000 0.703 487 G HN 0.631 nan 8.290 nan 0.000 0.479 488 Y N -1.302 119.005 120.300 0.011 0.000 2.638 488 Y HA 0.823 5.372 4.550 -0.000 0.000 0.335 488 Y C -0.156 175.751 175.900 0.012 0.000 1.155 488 Y CA -1.352 56.756 58.100 0.014 0.000 1.046 488 Y CB 0.727 39.194 38.460 0.012 0.000 1.303 488 Y HN 0.916 nan 8.280 nan 0.000 0.460 489 A N 1.526 124.450 122.820 0.173 0.000 2.363 489 A HA 0.467 4.787 4.320 -0.000 0.000 0.270 489 A C -0.017 177.653 177.584 0.144 0.000 1.121 489 A CA 0.065 52.150 52.037 0.079 0.000 0.800 489 A CB -0.345 18.701 19.000 0.077 0.000 1.052 489 A HN 1.055 nan 8.150 nan 0.000 0.493 490 N N 0.241 118.949 118.700 0.012 0.000 2.036 490 N HA 0.063 4.802 4.740 -0.000 0.000 0.228 490 N C -0.217 175.272 175.510 -0.034 0.000 1.368 490 N CA -0.105 52.972 53.050 0.045 0.000 0.846 490 N CB 0.374 38.889 38.487 0.047 0.000 1.145 490 N HN 0.626 nan 8.380 nan 0.000 0.502 491 Q N 1.429 121.165 119.800 -0.107 0.000 2.325 491 Q HA 0.382 4.721 4.340 -0.000 0.000 0.270 491 Q C -1.277 174.568 176.000 -0.259 0.000 1.020 491 Q CA -0.638 55.062 55.803 -0.171 0.000 0.785 491 Q CB 1.403 30.024 28.738 -0.195 0.000 1.259 491 Q HN 0.338 nan 8.270 nan 0.000 0.452 492 T N 1.522 115.973 114.554 -0.171 0.000 2.912 492 T HA 0.823 5.173 4.350 -0.000 0.000 0.288 492 T C -0.649 173.979 174.700 -0.119 0.000 1.030 492 T CA -0.941 61.066 62.100 -0.156 0.000 1.020 492 T CB 1.470 70.283 68.868 -0.092 0.000 1.056 492 T HN 0.742 nan 8.240 nan 0.000 0.480 493 R N 1.626 122.073 120.500 -0.088 0.000 2.566 493 R HA 0.511 4.851 4.340 -0.000 0.000 0.271 493 R C -1.615 174.684 176.300 -0.001 0.000 1.071 493 R CA -0.929 55.150 56.100 -0.036 0.000 0.915 493 R CB 1.086 31.374 30.300 -0.021 0.000 1.228 493 R HN 0.658 nan 8.270 nan 0.000 0.449 494 I N 4.443 125.021 120.570 0.015 0.000 2.297 494 I HA 0.271 4.440 4.170 -0.000 0.000 0.291 494 I C -0.482 175.699 176.117 0.106 0.000 1.033 494 I CA -0.995 60.337 61.300 0.054 0.000 1.253 494 I CB 1.053 39.063 38.000 0.017 0.000 1.396 494 I HN 0.475 nan 8.210 nan 0.000 0.476 495 L N 5.342 126.634 121.223 0.115 0.000 2.362 495 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 495 L C -0.788 176.126 176.870 0.073 0.000 1.002 495 L CA -0.929 53.967 54.840 0.092 0.000 0.818 495 L CB 1.335 43.426 42.059 0.054 0.000 1.298 495 L HN 0.338 nan 8.230 nan 0.000 0.420 496 L N 3.902 125.133 121.223 0.014 0.000 2.295 496 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 496 L C 0.183 177.011 176.870 -0.070 0.000 1.079 496 L CA -0.192 54.584 54.840 -0.106 0.000 0.830 496 L CB 1.000 42.958 42.059 -0.167 0.000 1.200 496 L HN 0.669 nan 8.230 nan 0.000 0.438 497 V N 2.071 121.946 119.914 -0.065 0.000 2.811 497 V HA 0.455 4.575 4.120 -0.000 0.000 0.302 497 V C 0.199 176.267 176.094 -0.043 0.000 1.063 497 V CA -0.406 61.873 62.300 -0.036 0.000 1.088 497 V CB 0.866 32.679 31.823 -0.016 0.000 0.982 497 V HN 0.846 nan 8.190 nan 0.000 0.485 498 E N 0.000 120.184 120.200 -0.027 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 498 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440