REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hqq_1_K 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 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 Q N 0.603 120.386 119.800 -0.028 0.000 2.224 2 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 2 Q C 1.606 177.620 176.000 0.024 0.000 0.970 2 Q CA 1.783 57.570 55.803 -0.027 0.000 0.865 2 Q CB -0.370 28.323 28.738 -0.073 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.569 120.660 121.223 0.010 0.000 1.994 3 L HA -0.148 4.192 4.340 0.000 0.000 0.208 3 L C 2.139 179.026 176.870 0.029 0.000 1.071 3 L CA 1.404 56.251 54.840 0.011 0.000 0.745 3 L CB -0.648 41.411 42.059 0.000 0.000 0.892 3 L HN 0.412 nan 8.230 nan 0.000 0.431 4 A N -0.919 121.926 122.820 0.042 0.000 1.877 4 A HA -0.337 3.983 4.320 0.000 0.000 0.216 4 A C 2.023 179.638 177.584 0.052 0.000 1.186 4 A CA 1.971 54.033 52.037 0.041 0.000 0.620 4 A CB -1.040 17.987 19.000 0.045 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.452 119.515 119.070 -0.011 0.000 2.390 5 H HA -0.140 4.416 4.556 0.000 0.000 0.298 5 H C 1.895 177.214 175.328 -0.016 0.000 1.106 5 H CA 2.063 58.106 56.048 -0.008 0.000 1.297 5 H CB -0.089 29.667 29.762 -0.011 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.173 118.875 118.700 0.004 0.000 2.272 6 N HA -0.126 4.614 4.740 0.000 0.000 0.185 6 N C 1.851 177.307 175.510 -0.090 0.000 1.014 6 N CA 1.100 54.115 53.050 -0.059 0.000 0.870 6 N CB -0.158 38.317 38.487 -0.020 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.324 121.506 121.223 -0.067 0.000 2.217 7 L HA -0.064 4.276 4.340 0.000 0.000 0.211 7 L C 2.183 179.012 176.870 -0.068 0.000 1.107 7 L CA 1.218 56.028 54.840 -0.049 0.000 0.783 7 L CB -0.578 41.467 42.059 -0.023 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.479 112.000 114.554 -0.125 0.000 3.100 8 T HA 0.138 4.488 4.350 0.000 0.000 0.253 8 T C 0.772 175.389 174.700 -0.138 0.000 1.118 8 T CA -0.171 61.853 62.100 -0.126 0.000 1.058 8 T CB -0.312 68.465 68.868 -0.151 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.849 122.974 121.223 -0.164 0.000 2.452 9 L HA 0.526 4.866 4.340 0.000 0.000 0.267 9 L C 0.495 177.347 176.870 -0.031 0.000 1.188 9 L CA -0.545 54.233 54.840 -0.103 0.000 0.821 9 L CB 0.921 42.923 42.059 -0.095 0.000 1.102 9 L HN 0.151 nan 8.230 nan 0.000 0.470 10 S N 0.998 116.701 115.700 0.004 0.000 2.541 10 S HA 0.383 4.853 4.470 0.000 0.000 0.280 10 S C 0.711 175.334 174.600 0.038 0.000 1.112 10 S CA -0.898 57.327 58.200 0.042 0.000 0.925 10 S CB 1.426 64.676 63.200 0.083 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.059 121.638 120.570 0.014 0.000 2.454 11 I HA 0.055 4.225 4.170 0.000 0.000 0.254 11 I C 0.759 176.785 176.117 -0.151 0.000 1.156 11 I CA 1.630 62.877 61.300 -0.088 0.000 1.433 11 I CB -0.314 37.583 38.000 -0.172 0.000 1.082 11 I HN 0.540 nan 8.210 nan 0.000 0.432 12 F N 2.040 121.994 119.950 0.008 0.000 2.773 12 F HA 0.188 4.715 4.527 -0.000 0.000 0.304 12 F C 0.460 176.264 175.800 0.008 0.000 1.129 12 F CA -0.401 57.603 58.000 0.007 0.000 1.378 12 F CB -0.499 38.503 39.000 0.004 0.000 1.095 12 F HN 0.060 nan 8.300 nan 0.000 0.565 13 D N 2.571 123.053 120.400 0.136 0.000 2.424 13 D HA 0.079 4.719 4.640 0.000 0.000 0.244 13 D C -1.980 174.368 176.300 0.079 0.000 1.134 13 D CA -1.196 52.862 54.000 0.096 0.000 0.881 13 D CB 0.241 41.080 40.800 0.064 0.000 1.191 13 D HN 0.052 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.012 177.314 177.300 0.043 0.000 1.227 14 P CA -0.536 62.600 63.100 0.060 0.000 0.781 14 P CB 0.808 32.544 31.700 0.060 0.000 0.906 15 V N 0.628 120.559 119.914 0.027 0.000 3.385 15 V HA 0.643 4.763 4.120 0.000 0.000 0.301 15 V C 0.451 176.553 176.094 0.014 0.000 1.082 15 V CA -0.710 61.596 62.300 0.011 0.000 1.085 15 V CB -0.179 31.639 31.823 -0.009 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.717 124.527 122.820 -0.017 0.000 2.346 16 A HA 0.305 4.625 4.320 0.000 0.000 0.252 16 A C 1.119 178.729 177.584 0.044 0.000 1.089 16 A CA 0.035 52.067 52.037 -0.009 0.000 0.797 16 A CB -0.321 18.589 19.000 -0.149 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.924 117.865 118.700 0.148 0.000 2.461 17 N HA 0.079 4.819 4.740 0.000 0.000 0.188 17 N C -0.339 175.364 175.510 0.322 0.000 1.134 17 N CA 0.332 53.512 53.050 0.216 0.000 0.878 17 N CB -0.042 38.595 38.487 0.249 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.306 119.026 120.300 0.054 0.000 2.534 18 Y HA 0.498 5.048 4.550 0.000 0.000 0.345 18 Y C -1.100 174.811 175.900 0.018 0.000 1.031 18 Y CA -1.626 56.497 58.100 0.037 0.000 1.022 18 Y CB 1.249 39.650 38.460 -0.099 0.000 1.292 18 Y HN -0.227 nan 8.280 nan 0.000 0.459 19 R N 2.771 123.265 120.500 -0.011 0.000 2.265 19 R HA 0.681 5.021 4.340 0.000 0.000 0.328 19 R C 0.166 176.461 176.300 -0.009 0.000 0.969 19 R CA 0.231 56.272 56.100 -0.097 0.000 0.832 19 R CB 1.432 31.720 30.300 -0.019 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.407 127.169 122.820 -0.096 0.000 1.873 20 A HA 0.049 4.369 4.320 0.000 0.000 0.215 20 A C 0.989 178.593 177.584 0.033 0.000 1.186 20 A CA 1.267 53.327 52.037 0.039 0.000 0.616 20 A CB -0.340 18.669 19.000 0.014 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.200 123.019 122.820 -0.002 0.000 2.386 21 A HA 0.530 4.850 4.320 0.000 0.000 0.248 21 A C 0.297 177.894 177.584 0.022 0.000 1.082 21 A CA -0.367 51.673 52.037 0.004 0.000 0.789 21 A CB 0.207 19.198 19.000 -0.015 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.740 121.257 120.500 0.028 0.000 2.589 22 R HA 0.581 4.921 4.340 0.000 0.000 0.293 22 R C -1.152 175.171 176.300 0.039 0.000 0.963 22 R CA -0.445 55.679 56.100 0.040 0.000 0.905 22 R CB 1.344 31.673 30.300 0.050 0.000 1.144 22 R HN 0.676 nan 8.270 nan 0.000 0.459 23 I N 3.435 124.033 120.570 0.046 0.000 2.377 23 I HA 0.431 4.601 4.170 0.000 0.000 0.293 23 I C 0.150 176.305 176.117 0.064 0.000 0.987 23 I CA -0.586 60.743 61.300 0.048 0.000 1.185 23 I CB 1.495 39.521 38.000 0.043 0.000 1.341 23 I HN 0.296 nan 8.210 nan 0.000 0.455 24 I N 5.052 125.665 120.570 0.072 0.000 2.404 24 I HA 0.439 4.609 4.170 0.000 0.000 0.293 24 I C -0.826 175.348 176.117 0.094 0.000 0.992 24 I CA -0.473 60.888 61.300 0.102 0.000 1.149 24 I CB 1.695 39.778 38.000 0.139 0.000 1.315 24 I HN 0.515 nan 8.210 nan 0.000 0.446 25 C N 3.430 122.789 119.300 0.098 0.000 2.408 25 C HA 0.494 4.954 4.460 0.000 0.000 0.321 25 C C 0.455 175.507 174.990 0.104 0.000 1.245 25 C CA -0.578 58.492 59.018 0.087 0.000 1.523 25 C CB 1.490 29.271 27.740 0.069 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.580 119.196 114.554 0.104 0.000 2.817 26 T HA 0.408 4.758 4.350 0.000 0.000 0.293 26 T C 0.037 174.803 174.700 0.110 0.000 0.964 26 T CA -0.163 62.010 62.100 0.122 0.000 1.085 26 T CB 0.288 69.228 68.868 0.121 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.421 124.073 120.570 0.137 0.000 2.312 27 I HA 0.548 4.718 4.170 0.000 0.000 0.290 27 I C 0.840 177.065 176.117 0.180 0.000 1.008 27 I CA -0.233 61.146 61.300 0.133 0.000 1.226 27 I CB 0.495 38.566 38.000 0.119 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.975 115.859 108.800 0.140 0.000 3.222 28 G HA2 0.548 4.508 3.960 0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 0.000 0.000 0.263 28 G C -2.409 172.580 174.900 0.147 0.000 1.312 28 G CA -0.622 44.570 45.100 0.153 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 2.056 179.385 177.300 0.048 0.000 1.150 29 P CA 1.548 64.704 63.100 0.092 0.000 0.832 29 P CB 0.153 31.873 31.700 0.033 0.000 0.787 30 S N -1.154 114.562 115.700 0.026 0.000 2.419 30 S HA -0.082 4.388 4.470 0.000 0.000 0.233 30 S C 1.452 176.063 174.600 0.017 0.000 1.016 30 S CA 1.867 60.073 58.200 0.009 0.000 0.974 30 S CB -0.923 62.273 63.200 -0.007 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.634 112.940 114.554 0.033 0.000 3.091 31 T HA 0.300 4.650 4.350 0.000 0.000 0.277 31 T C 1.108 175.822 174.700 0.025 0.000 0.996 31 T CA -0.359 61.760 62.100 0.031 0.000 0.897 31 T CB 0.229 69.120 68.868 0.038 0.000 1.109 31 T HN 0.178 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.052 119.800 0.019 0.000 2.167 32 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 32 Q C 1.176 177.156 176.000 -0.033 0.000 0.970 32 Q CA 0.797 56.586 55.803 -0.023 0.000 0.855 32 Q CB 0.021 28.716 28.738 -0.072 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.076 114.614 115.700 -0.016 0.000 2.572 33 S HA 0.037 4.507 4.470 0.000 0.000 0.279 33 S C 1.239 175.834 174.600 -0.009 0.000 1.341 33 S CA -0.508 57.682 58.200 -0.015 0.000 1.043 33 S CB 1.484 64.679 63.200 -0.007 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.265 122.172 119.914 -0.011 0.000 2.407 34 V HA -0.117 4.003 4.120 0.000 0.000 0.248 34 V C 2.786 178.881 176.094 0.001 0.000 1.055 34 V CA 2.376 64.672 62.300 -0.006 0.000 1.049 34 V CB -1.160 30.659 31.823 -0.007 0.000 0.662 34 V HN 0.957 nan 8.190 nan 0.000 0.455 35 E N 0.321 120.521 120.200 0.001 0.000 2.077 35 E HA -0.151 4.199 4.350 0.000 0.000 0.193 35 E C 2.219 178.824 176.600 0.009 0.000 0.989 35 E CA 1.510 57.913 56.400 0.005 0.000 0.800 35 E CB -0.530 29.172 29.700 0.004 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.180 123.005 122.820 0.008 0.000 1.902 36 A HA -0.140 4.180 4.320 0.000 0.000 0.217 36 A C 2.263 179.857 177.584 0.018 0.000 1.181 36 A CA 1.246 53.291 52.037 0.013 0.000 0.623 36 A CB -0.682 18.325 19.000 0.011 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.184 120.047 121.223 0.015 0.000 2.083 37 L HA -0.184 4.156 4.340 0.000 0.000 0.209 37 L C 2.593 179.475 176.870 0.020 0.000 1.083 37 L CA 1.708 56.559 54.840 0.018 0.000 0.752 37 L CB -0.353 41.713 42.059 0.013 0.000 0.899 37 L HN 0.322 nan 8.230 nan 0.000 0.433 38 K N -0.024 120.386 120.400 0.017 0.000 2.097 38 K HA -0.114 4.206 4.320 0.000 0.000 0.206 38 K C 2.055 178.668 176.600 0.022 0.000 1.049 38 K CA 1.274 57.572 56.287 0.018 0.000 0.933 38 K CB -0.423 32.086 32.500 0.014 0.000 0.717 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 G N 0.504 109.317 108.800 0.023 0.000 2.418 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 39 G C 1.298 176.217 174.900 0.032 0.000 1.158 39 G CA 0.513 45.629 45.100 0.027 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.470 121.712 121.223 0.033 0.000 2.046 40 L HA 0.108 4.448 4.340 0.000 0.000 0.208 40 L C 2.790 179.683 176.870 0.038 0.000 1.077 40 L CA 1.082 55.944 54.840 0.038 0.000 0.747 40 L CB -0.521 41.561 42.059 0.038 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.247 119.344 120.570 0.035 0.000 2.226 41 I HA -0.333 3.837 4.170 0.000 0.000 0.245 41 I C 2.452 178.592 176.117 0.038 0.000 1.100 41 I CA 1.145 62.468 61.300 0.037 0.000 1.374 41 I CB -0.204 37.816 38.000 0.033 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.238 119.582 119.800 0.034 0.000 2.167 42 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 42 Q C 2.304 178.323 176.000 0.032 0.000 0.970 42 Q CA 1.502 57.325 55.803 0.032 0.000 0.855 42 Q CB -0.087 28.667 28.738 0.027 0.000 0.911 42 Q HN 0.406 nan 8.270 nan 0.000 0.438 43 S N -1.062 114.658 115.700 0.034 0.000 2.453 43 S HA 0.032 4.502 4.470 0.000 0.000 0.231 43 S C 1.166 175.788 174.600 0.036 0.000 1.005 43 S CA 0.907 59.128 58.200 0.034 0.000 0.949 43 S CB 0.398 63.622 63.200 0.040 0.000 0.774 43 S HN 0.657 nan 8.310 nan 0.000 0.510 44 G N 1.078 109.902 108.800 0.040 0.000 2.174 44 G HA2 -0.156 3.804 3.960 0.000 0.000 0.140 44 G HA3 -0.156 3.804 3.960 0.000 0.000 0.140 44 G C -0.046 174.883 174.900 0.048 0.000 1.031 44 G CA -0.201 44.925 45.100 0.044 0.000 0.728 44 G HN 0.408 nan 8.290 nan 0.000 0.496 45 M N 1.347 120.977 119.600 0.048 0.000 2.188 45 M HA 0.599 5.079 4.480 0.000 0.000 0.354 45 M C 0.940 177.272 176.300 0.053 0.000 1.342 45 M CA 0.426 55.757 55.300 0.052 0.000 1.117 45 M CB 0.998 33.628 32.600 0.051 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.315 119.049 115.700 0.058 0.000 2.506 46 S HA 0.231 4.702 4.470 0.000 0.000 0.219 46 S C -0.047 174.587 174.600 0.057 0.000 1.031 46 S CA -0.316 57.918 58.200 0.058 0.000 0.911 46 S CB 0.495 63.732 63.200 0.062 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.624 121.579 119.914 0.067 0.000 2.638 47 V HA 0.779 4.899 4.120 0.000 0.000 0.306 47 V C -0.667 175.470 176.094 0.072 0.000 1.052 47 V CA -1.130 61.213 62.300 0.071 0.000 0.885 47 V CB 1.458 33.349 31.823 0.114 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.586 127.434 122.820 0.048 0.000 2.276 48 A HA 0.802 5.122 4.320 0.000 0.000 0.316 48 A C -0.138 177.472 177.584 0.043 0.000 1.229 48 A CA -0.618 51.452 52.037 0.055 0.000 0.851 48 A CB 0.708 19.735 19.000 0.046 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.294 123.845 120.500 0.085 0.000 2.338 49 R HA 0.634 4.974 4.340 0.000 0.000 0.317 49 R C -1.059 175.315 176.300 0.123 0.000 0.968 49 R CA -0.384 55.767 56.100 0.085 0.000 0.849 49 R CB 0.750 31.175 30.300 0.209 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.545 123.208 119.600 0.104 0.000 2.205 50 M HA 0.254 4.734 4.480 0.000 0.000 0.344 50 M C -0.411 175.987 176.300 0.163 0.000 1.085 50 M CA -0.856 54.541 55.300 0.161 0.000 1.001 50 M CB 1.672 34.357 32.600 0.141 0.000 1.626 50 M HN 0.410 nan 8.290 nan 0.000 0.442 51 N N 2.145 120.988 118.700 0.238 0.000 2.426 51 N HA 0.259 4.999 4.740 0.000 0.000 0.257 51 N C -0.574 175.086 175.510 0.250 0.000 1.002 51 N CA -0.248 52.964 53.050 0.270 0.000 0.942 51 N CB 0.569 39.254 38.487 0.329 0.000 1.112 51 N HN 0.508 nan 8.380 nan 0.000 0.499 52 F N 1.211 121.137 119.950 -0.040 0.000 2.811 52 F HA 0.129 4.656 4.527 0.000 0.000 0.301 52 F C 2.067 177.878 175.800 0.018 0.000 1.151 52 F CA 0.161 58.155 58.000 -0.011 0.000 1.412 52 F CB 0.078 39.039 39.000 -0.065 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.660 114.065 115.700 0.041 0.000 2.481 53 S HA -0.053 4.417 4.470 0.000 0.000 0.231 53 S C 0.146 174.478 174.600 -0.447 0.000 0.996 53 S CA 0.683 58.735 58.200 -0.246 0.000 0.942 53 S CB -0.402 62.548 63.200 -0.416 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.142 117.972 119.070 0.072 0.000 2.797 54 H HA 0.609 5.165 4.556 0.000 0.000 0.372 54 H C 0.669 175.947 175.328 -0.083 0.000 1.168 54 H CA -0.085 55.949 56.048 -0.024 0.000 1.163 54 H CB 1.366 31.106 29.762 -0.037 0.000 1.778 54 H HN 0.217 nan 8.280 nan 0.000 0.551 55 G N 0.622 109.317 108.800 -0.174 0.000 2.593 55 G HA2 0.054 4.014 3.960 0.000 0.000 0.237 55 G HA3 0.054 4.014 3.960 0.000 0.000 0.237 55 G C -0.489 174.260 174.900 -0.251 0.000 1.312 55 G CA -0.215 44.622 45.100 -0.438 0.000 0.896 55 G HN 1.277 nan 8.290 nan 0.000 0.574 56 S N -3.300 112.244 115.700 -0.260 0.000 2.672 56 S HA 0.647 5.117 4.470 0.000 0.000 0.271 56 S C 0.524 175.081 174.600 -0.072 0.000 1.171 56 S CA 0.322 58.446 58.200 -0.127 0.000 0.817 56 S CB 1.247 64.385 63.200 -0.104 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.173 119.086 119.070 -0.260 0.000 2.387 57 H HA -0.039 4.517 4.556 0.000 0.000 0.299 57 H C 1.984 177.214 175.328 -0.164 0.000 1.090 57 H CA 1.623 57.401 56.048 -0.451 0.000 1.332 57 H CB 0.148 29.553 29.762 -0.595 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.580 120.814 120.200 0.058 0.000 2.051 58 E HA -0.219 4.131 4.350 0.000 0.000 0.192 58 E C 1.939 178.565 176.600 0.043 0.000 0.991 58 E CA 0.938 57.378 56.400 0.068 0.000 0.799 58 E CB -0.080 29.647 29.700 0.045 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.752 120.964 120.300 -0.145 0.000 2.145 59 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 59 Y C 2.288 178.067 175.900 -0.200 0.000 1.145 59 Y CA 2.070 60.038 58.100 -0.219 0.000 1.148 59 Y CB -0.189 38.047 38.460 -0.375 0.000 0.981 59 Y HN 0.199 nan 8.280 nan 0.000 0.507 60 H N -0.698 118.389 119.070 0.029 0.000 2.457 60 H HA -0.138 4.418 4.556 0.000 0.000 0.294 60 H C 2.062 177.445 175.328 0.092 0.000 1.064 60 H CA 1.582 57.637 56.048 0.011 0.000 1.330 60 H CB -0.279 29.419 29.762 -0.107 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.541 61 Q N 0.716 120.664 119.800 0.248 0.000 2.084 61 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 61 Q C 2.074 178.115 176.000 0.069 0.000 0.978 61 Q CA 1.971 57.915 55.803 0.235 0.000 0.844 61 Q CB -0.225 28.674 28.738 0.269 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.419 114.112 114.554 -0.037 0.000 2.746 62 T HA -0.137 4.213 4.350 0.000 0.000 0.267 62 T C 1.717 176.354 174.700 -0.105 0.000 1.039 62 T CA 1.700 63.737 62.100 -0.104 0.000 1.142 62 T CB -0.577 68.159 68.868 -0.220 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.937 116.417 114.554 -0.123 0.000 2.746 63 T HA 0.039 4.389 4.350 0.000 0.000 0.267 63 T C 1.968 176.673 174.700 0.009 0.000 1.039 63 T CA 0.853 62.919 62.100 -0.056 0.000 1.142 63 T CB -0.391 68.484 68.868 0.011 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.511 122.109 120.570 0.046 0.000 2.179 64 I HA -0.199 3.971 4.170 0.000 0.000 0.242 64 I C 2.339 178.460 176.117 0.005 0.000 1.088 64 I CA 0.985 62.306 61.300 0.036 0.000 1.357 64 I CB -0.323 37.707 38.000 0.050 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.038 119.738 118.700 0.001 0.000 2.142 65 N HA -0.151 4.589 4.740 0.000 0.000 0.186 65 N C 1.552 177.053 175.510 -0.015 0.000 1.023 65 N CA 1.255 54.299 53.050 -0.010 0.000 0.852 65 N CB -0.690 37.791 38.487 -0.010 0.000 0.998 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 N N 0.418 119.106 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.674 4.740 0.000 0.000 0.186 66 N C 1.786 177.290 175.510 -0.010 0.000 1.019 66 N CA 0.434 53.472 53.050 -0.020 0.000 0.856 66 N CB -0.501 37.966 38.487 -0.033 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.992 120.903 119.914 -0.005 0.000 2.307 67 V HA -0.172 3.948 4.120 0.000 0.000 0.245 67 V C 2.274 178.365 176.094 -0.005 0.000 1.045 67 V CA 1.503 63.803 62.300 0.001 0.000 1.024 67 V CB -0.353 31.475 31.823 0.008 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.444 120.050 120.500 -0.011 0.000 2.081 68 R HA -0.197 4.143 4.340 0.000 0.000 0.235 68 R C 2.464 178.755 176.300 -0.015 0.000 1.131 68 R CA 1.740 57.829 56.100 -0.018 0.000 0.960 68 R CB -0.349 29.936 30.300 -0.025 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.073 119.865 119.800 -0.013 0.000 2.084 69 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 69 Q C 2.000 177.997 176.000 -0.006 0.000 0.978 69 Q CA 1.643 57.440 55.803 -0.010 0.000 0.844 69 Q CB -0.046 28.686 28.738 -0.010 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 A N 0.689 123.507 122.820 -0.003 0.000 1.898 70 A HA -0.095 4.225 4.320 0.000 0.000 0.216 70 A C 2.255 179.842 177.584 0.005 0.000 1.181 70 A CA 1.620 53.658 52.037 0.002 0.000 0.620 70 A CB -0.875 18.128 19.000 0.005 0.000 0.819 70 A HN 0.537 nan 8.150 nan 0.000 0.442 71 A N -0.131 122.691 122.820 0.003 0.000 1.902 71 A HA 0.174 4.494 4.320 0.000 0.000 0.217 71 A C 2.496 180.081 177.584 0.002 0.000 1.181 71 A CA 2.037 54.076 52.037 0.004 0.000 0.623 71 A CB -0.985 18.014 19.000 -0.001 0.000 0.818 71 A HN 1.037 nan 8.150 nan 0.000 0.443 72 A N -0.336 122.482 122.820 -0.005 0.000 1.902 72 A HA -0.173 4.147 4.320 0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.001 0.000 1.181 72 A CA 1.699 53.732 52.037 -0.006 0.000 0.623 72 A CB -0.520 18.473 19.000 -0.012 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.744 119.457 120.200 0.002 0.000 2.204 73 E HA -0.044 4.306 4.350 0.000 0.000 0.195 73 E C 1.245 177.852 176.600 0.010 0.000 0.990 73 E CA 0.713 57.117 56.400 0.005 0.000 0.821 73 E CB -0.088 29.614 29.700 0.004 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.834 120.398 121.223 0.014 0.000 2.693 74 L HA 0.238 4.578 4.340 0.000 0.000 0.235 74 L C 0.869 177.755 176.870 0.027 0.000 1.127 74 L CA -0.007 54.845 54.840 0.020 0.000 0.914 74 L CB 0.574 42.646 42.059 0.022 0.000 1.193 74 L HN 0.168 nan 8.230 nan 0.000 0.502 75 G N 1.694 110.508 108.800 0.023 0.000 2.338 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 75 G C -0.047 174.877 174.900 0.041 0.000 1.040 75 G CA 0.508 45.626 45.100 0.031 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.839 116.093 119.914 0.031 0.000 3.130 76 V HA 0.788 4.908 4.120 0.000 0.000 0.310 76 V C -0.337 175.767 176.094 0.016 0.000 1.158 76 V CA -1.959 60.363 62.300 0.037 0.000 1.029 76 V CB 2.249 34.099 31.823 0.045 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.145 120.855 118.700 0.015 0.000 2.424 77 N HA 0.596 5.336 4.740 0.000 0.000 0.271 77 N C -1.380 174.134 175.510 0.006 0.000 0.985 77 N CA -0.326 52.720 53.050 -0.006 0.000 0.921 77 N CB 1.994 40.469 38.487 -0.020 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.581 122.150 120.570 -0.001 0.000 2.406 78 I HA 0.319 4.489 4.170 0.000 0.000 0.290 78 I C 0.575 176.691 176.117 -0.002 0.000 0.999 78 I CA -1.069 60.236 61.300 0.009 0.000 1.124 78 I CB 1.086 39.094 38.000 0.013 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.585 130.408 122.820 0.005 0.000 2.445 79 A HA 0.553 4.873 4.320 0.000 0.000 0.242 79 A C -0.086 177.485 177.584 -0.021 0.000 1.075 79 A CA 0.005 52.037 52.037 -0.009 0.000 0.777 79 A CB 0.207 19.211 19.000 0.006 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.427 121.968 120.570 -0.049 0.000 2.406 80 I HA 0.515 4.685 4.170 0.000 0.000 0.290 80 I C 0.399 176.432 176.117 -0.139 0.000 0.999 80 I CA -0.131 61.130 61.300 -0.065 0.000 1.124 80 I CB 1.842 39.814 38.000 -0.048 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.361 130.056 122.820 -0.209 0.000 2.342 81 A HA 0.709 5.029 4.320 0.000 0.000 0.323 81 A C -1.080 176.278 177.584 -0.377 0.000 1.125 81 A CA -0.525 51.239 52.037 -0.455 0.000 0.785 81 A CB 1.319 19.770 19.000 -0.915 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.472 123.466 121.223 -0.382 0.000 2.280 82 L HA 0.406 4.746 4.340 0.000 0.000 0.287 82 L C -0.928 175.781 176.870 -0.269 0.000 1.023 82 L CA -0.524 54.130 54.840 -0.310 0.000 0.819 82 L CB 0.965 42.791 42.059 -0.389 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.288 124.625 120.400 -0.104 0.000 2.456 83 D HA 0.125 4.765 4.640 0.000 0.000 0.219 83 D C 0.009 176.362 176.300 0.087 0.000 1.126 83 D CA -0.152 53.895 54.000 0.078 0.000 0.890 83 D CB 1.088 42.016 40.800 0.214 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.593 115.166 114.554 0.031 0.000 2.900 84 T HA 0.044 4.394 4.350 0.000 0.000 0.307 84 T C 1.323 176.081 174.700 0.097 0.000 1.065 84 T CA -0.377 61.746 62.100 0.039 0.000 1.105 84 T CB 1.952 70.822 68.868 0.004 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.933 122.399 120.400 0.110 0.000 2.025 85 K HA 0.158 4.478 4.320 0.000 0.000 0.207 85 K C 1.181 177.794 176.600 0.021 0.000 1.049 85 K CA 1.097 57.413 56.287 0.048 0.000 0.933 85 K CB -1.006 31.519 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.861 109.684 108.800 0.040 0.000 2.829 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.628 86 G C -2.706 172.201 174.900 0.012 0.000 1.412 86 G CA -0.465 44.660 45.100 0.043 0.000 0.864 86 G HN 0.219 nan 8.290 nan 0.000 0.544 87 P HA 0.316 nan 4.420 nan 0.000 0.271 87 P C -0.287 176.946 177.300 -0.111 0.000 1.216 87 P CA 0.519 63.619 63.100 0.000 0.000 0.771 87 P CB 0.856 32.601 31.700 0.074 0.000 0.864 88 E N 1.930 122.070 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 0.000 0.000 0.268 88 E C -0.442 176.092 176.600 -0.110 0.000 0.885 88 E CA -0.881 55.434 56.400 -0.141 0.000 0.767 88 E CB 1.932 31.578 29.700 -0.090 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.615 123.107 120.570 -0.130 0.000 2.336 89 I HA 0.385 4.555 4.170 0.000 0.000 0.292 89 I C 0.075 176.182 176.117 -0.017 0.000 0.991 89 I CA -0.465 60.793 61.300 -0.071 0.000 1.227 89 I CB 0.791 38.736 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.139 123.646 120.500 0.013 0.000 2.795 90 R HA 0.469 4.809 4.340 0.000 0.000 0.275 90 R C -0.313 176.023 176.300 0.061 0.000 0.981 90 R CA -0.752 55.376 56.100 0.046 0.000 0.917 90 R CB 2.545 32.873 30.300 0.047 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.124 113.502 114.554 0.120 0.000 2.766 91 T HA 0.291 4.641 4.350 0.000 0.000 0.295 91 T C 0.920 175.691 174.700 0.119 0.000 1.024 91 T CA -0.326 61.875 62.100 0.168 0.000 1.018 91 T CB 1.033 70.061 68.868 0.265 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.012 108.880 108.800 0.154 0.000 2.504 92 G HA2 0.440 4.400 3.960 0.000 0.000 0.257 92 G HA3 0.440 4.400 3.960 0.000 0.000 0.257 92 G C -0.381 174.365 174.900 -0.256 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.875 nan 8.290 nan 0.000 0.550 93 Q N -0.807 118.846 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 93 Q C -1.345 174.347 176.000 -0.514 0.000 0.932 93 Q CA 0.017 55.649 55.803 -0.285 0.000 0.891 93 Q CB 1.593 30.271 28.738 -0.099 0.000 1.222 93 Q HN 0.339 nan 8.270 nan 0.000 0.453 94 F N -0.305 119.665 119.950 0.033 0.000 2.492 94 F HA 0.301 4.828 4.527 0.000 0.000 0.327 94 F C 0.212 176.027 175.800 0.024 0.000 1.079 94 F CA -1.196 56.819 58.000 0.026 0.000 0.967 94 F CB 0.959 39.935 39.000 -0.039 0.000 1.169 94 F HN 0.173 nan 8.300 nan 0.000 0.472 95 V N 2.051 122.095 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 0.000 0.000 0.303 95 V C 0.969 177.128 176.094 0.107 0.000 1.046 95 V CA 1.051 63.427 62.300 0.126 0.000 1.126 95 V CB 0.367 32.255 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.581 112.422 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 0.000 0.000 0.257 96 G C 1.193 176.123 174.900 0.050 0.000 0.983 96 G CA 0.693 45.821 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.117 107.729 108.800 0.076 0.000 2.284 97 G HA2 -0.120 3.840 3.960 0.000 0.000 0.261 97 G HA3 -0.120 3.840 3.960 0.000 0.000 0.261 97 G C 0.152 175.119 174.900 0.111 0.000 0.997 97 G CA 1.351 46.500 45.100 0.081 0.000 0.621 97 G HN 1.740 nan 8.290 nan 0.000 0.534 98 D N -0.718 119.732 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 0.000 0.000 0.257 98 D C -0.563 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.547 54.529 54.000 -0.030 0.000 0.914 98 D CB 1.508 42.271 40.800 -0.062 0.000 1.431 98 D HN 1.173 nan 8.370 nan 0.000 0.454 99 A N 1.002 123.569 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 0.000 0.000 0.289 99 A C -1.559 175.770 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.118 52.037 -0.491 0.000 0.761 99 A CB 1.323 19.782 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.623 124.388 119.914 -0.248 0.000 2.322 100 V HA 0.234 4.354 4.120 0.000 0.000 0.258 100 V C -0.042 175.968 176.094 -0.141 0.000 1.074 100 V CA -0.137 62.054 62.300 -0.182 0.000 0.909 100 V CB 0.484 32.239 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.729 124.238 119.600 -0.152 0.000 2.108 101 M HA 0.393 4.873 4.480 0.000 0.000 0.347 101 M C 0.277 176.558 176.300 -0.032 0.000 1.326 101 M CA 0.223 55.474 55.300 -0.081 0.000 1.126 101 M CB 0.375 32.929 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.229 122.420 120.200 -0.014 0.000 2.248 102 E HA 0.391 4.741 4.350 0.000 0.000 0.272 102 E C -0.187 176.417 176.600 0.007 0.000 1.008 102 E CA -0.895 55.503 56.400 -0.004 0.000 0.856 102 E CB 2.018 31.715 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.533 121.038 120.500 0.008 0.000 2.537 103 R HA 0.123 4.463 4.340 0.000 0.000 0.280 103 R C 0.762 177.068 176.300 0.010 0.000 1.058 103 R CA 1.331 57.438 56.100 0.011 0.000 1.057 103 R CB 0.046 30.350 30.300 0.007 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.179 110.986 108.800 0.012 0.000 2.268 104 G HA2 -0.332 3.628 3.960 0.000 0.000 0.240 104 G HA3 -0.332 3.628 3.960 0.000 0.000 0.240 104 G C 0.180 175.082 174.900 0.004 0.000 1.010 104 G CA 0.118 45.223 45.100 0.008 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.388 123.211 122.820 0.006 0.000 2.466 105 A HA 0.583 4.903 4.320 0.000 0.000 0.238 105 A C 0.696 178.272 177.584 -0.015 0.000 1.074 105 A CA 1.501 53.541 52.037 0.004 0.000 0.774 105 A CB 0.223 19.230 19.000 0.012 0.000 1.015 105 A HN 0.848 nan 8.150 nan 0.000 0.498 106 T N 1.198 115.736 114.554 -0.027 0.000 2.799 106 T HA 0.507 4.857 4.350 0.000 0.000 0.286 106 T C 0.068 174.700 174.700 -0.113 0.000 0.973 106 T CA 0.118 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.168 68.972 68.868 -0.108 0.000 0.932 106 T HN 1.183 nan 8.240 nan 0.000 0.469 107 C N 2.547 121.717 119.300 -0.217 0.000 3.154 107 C HA 0.859 5.319 4.460 0.000 0.000 0.312 107 C C -1.747 172.970 174.990 -0.455 0.000 1.349 107 C CA -1.226 57.704 59.018 -0.146 0.000 1.518 107 C CB 0.322 28.123 27.740 0.103 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.875 121.148 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 108 Y C 0.298 176.006 175.900 -0.319 0.000 0.965 108 Y CA -0.689 57.322 58.100 -0.148 0.000 1.091 108 Y CB 2.065 40.443 38.460 -0.136 0.000 1.182 108 Y HN 0.826 nan 8.280 nan 0.000 0.450 109 V N 0.500 120.251 119.914 -0.272 0.000 2.417 109 V HA 0.836 4.956 4.120 0.000 0.000 0.291 109 V C -0.484 175.453 176.094 -0.262 0.000 1.024 109 V CA -0.273 61.734 62.300 -0.488 0.000 0.861 109 V CB 1.431 32.939 31.823 -0.524 0.000 0.985 109 V HN 0.772 nan 8.190 nan 0.000 0.436 110 T N 2.575 116.985 114.554 -0.241 0.000 2.907 110 T HA 0.570 4.920 4.350 0.000 0.000 0.292 110 T C 0.790 175.472 174.700 -0.030 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.867 70.635 68.868 -0.168 0.000 1.084 110 T HN 1.161 nan 8.240 nan 0.000 0.483 111 T N 0.025 114.582 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 0.000 0.000 0.253 111 T C 0.367 175.244 174.700 0.296 0.000 1.047 111 T CA -0.371 61.769 62.100 0.066 0.000 0.944 111 T CB -0.151 68.697 68.868 -0.034 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.709 124.264 120.400 0.259 0.000 2.412 112 D HA 0.094 4.734 4.640 0.000 0.000 0.257 112 D C -1.027 175.449 176.300 0.294 0.000 1.217 112 D CA -2.167 51.989 54.000 0.261 0.000 0.897 112 D CB 1.520 42.469 40.800 0.248 0.000 1.132 112 D HN 0.105 nan 8.370 nan 0.000 0.493 113 P HA -0.081 nan 4.420 nan 0.000 0.223 113 P C 1.088 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.579 63.593 63.100 -0.143 0.000 0.787 113 P CB 0.078 31.757 31.700 -0.036 0.000 0.788 114 A N -0.348 122.434 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.133 4.320 0.000 0.000 0.223 114 A C 1.638 179.005 177.584 -0.361 0.000 1.169 114 A CA 1.467 53.396 52.037 -0.181 0.000 0.655 114 A CB -1.820 17.087 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.149 118.707 119.950 -0.156 0.000 2.693 115 F HA 0.343 4.870 4.527 0.000 0.000 0.303 115 F C 2.194 177.882 175.800 -0.186 0.000 1.097 115 F CA 0.233 58.173 58.000 -0.099 0.000 1.330 115 F CB 0.071 39.092 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.263 122.876 122.820 -0.346 0.000 2.015 116 A HA -0.174 4.146 4.320 0.000 0.000 0.219 116 A C 1.475 178.968 177.584 -0.153 0.000 1.163 116 A CA 1.931 53.721 52.037 -0.413 0.000 0.646 116 A CB -0.497 18.135 19.000 -0.613 0.000 0.806 116 A HN 0.391 nan 8.150 nan 0.000 0.448 117 D N -1.458 118.861 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 0.000 0.000 0.231 117 D C 0.379 176.646 176.300 -0.054 0.000 1.229 117 D CA 0.044 53.991 54.000 -0.088 0.000 0.828 117 D CB -0.248 40.499 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.385 120.003 120.400 -0.020 0.000 3.147 118 K HA 0.383 4.703 4.320 0.000 0.000 0.190 118 K C 0.433 177.158 176.600 0.209 0.000 1.094 118 K CA -0.742 55.572 56.287 0.045 0.000 1.024 118 K CB 0.403 32.872 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.112 110.034 108.800 0.204 0.000 2.667 119 G HA2 0.403 4.363 3.960 0.000 0.000 0.250 119 G HA3 0.403 4.363 3.960 0.000 0.000 0.250 119 G C -0.150 175.022 174.900 0.453 0.000 1.212 119 G CA 0.350 45.675 45.100 0.374 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.228 111.650 114.554 0.539 0.000 2.762 120 T HA 0.390 4.740 4.350 0.000 0.000 0.301 120 T C 1.083 175.985 174.700 0.337 0.000 1.299 120 T CA -0.159 62.166 62.100 0.375 0.000 1.005 120 T CB 1.580 70.597 68.868 0.248 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.228 120.710 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 0.000 0.000 0.204 121 K C 0.927 177.661 176.600 0.224 0.000 1.047 121 K CA 1.947 58.286 56.287 0.087 0.000 0.935 121 K CB -0.385 32.113 32.500 -0.004 0.000 0.728 121 K HN 0.488 nan 8.250 nan 0.000 0.452 122 D N 0.933 121.476 120.400 0.238 0.000 2.123 122 D HA -0.058 4.582 4.640 0.000 0.000 0.200 122 D C 0.281 176.775 176.300 0.323 0.000 0.976 122 D CA 1.185 55.337 54.000 0.252 0.000 0.831 122 D CB 0.203 41.125 40.800 0.203 0.000 0.974 122 D HN 0.282 nan 8.370 nan 0.000 0.469 123 K N -0.309 120.297 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 0.000 0.000 0.252 123 K C -1.750 175.071 176.600 0.368 0.000 0.956 123 K CA -0.571 55.862 56.287 0.243 0.000 0.822 123 K CB 1.176 33.687 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.926 120.977 119.950 0.169 0.000 2.715 124 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 124 F C -1.775 174.137 175.800 0.187 0.000 1.141 124 F CA -1.317 56.810 58.000 0.211 0.000 0.950 124 F CB 0.605 39.802 39.000 0.329 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.143 122.560 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 125 Y C -1.043 174.936 175.900 0.132 0.000 1.092 125 Y CA -1.364 56.789 58.100 0.088 0.000 1.150 125 Y CB 1.051 39.586 38.460 0.125 0.000 1.200 125 Y HN 0.610 nan 8.280 nan 0.000 0.472 126 I N 5.733 126.053 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.353 4.170 0.000 0.000 0.292 126 I C -0.223 175.409 176.117 -0.810 0.000 1.001 126 I CA -0.708 60.364 61.300 -0.380 0.000 1.119 126 I CB 1.770 39.686 38.000 -0.140 0.000 1.289 126 I HN 0.703 nan 8.210 nan 0.000 0.438 127 D N 4.832 124.889 120.400 -0.572 0.000 2.319 127 D HA -0.140 4.500 4.640 0.000 0.000 0.230 127 D C -0.073 176.187 176.300 -0.065 0.000 1.094 127 D CA 0.088 53.807 54.000 -0.468 0.000 0.856 127 D CB -0.079 40.703 40.800 -0.030 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.065 122.256 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 -0.000 0.000 0.344 128 Y C 1.021 176.887 175.900 -0.057 0.000 0.982 128 Y CA -1.114 56.944 58.100 -0.070 0.000 1.234 128 Y CB 0.977 39.412 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.060 122.813 119.800 -0.079 0.000 2.291 129 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 129 Q C 0.586 176.397 176.000 -0.315 0.000 0.976 129 Q CA 1.002 56.720 55.803 -0.142 0.000 0.875 129 Q CB 0.086 28.811 28.738 -0.022 0.000 0.927 129 Q HN 0.681 nan 8.270 nan 0.000 0.450 130 N N 0.548 118.847 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 0.000 0.000 0.198 130 N C 1.404 176.464 175.510 -0.750 0.000 1.156 130 N CA -0.051 52.594 53.050 -0.676 0.000 0.839 130 N CB 0.070 38.204 38.487 -0.588 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.702 121.507 121.223 -0.697 0.000 1.997 131 L HA -0.210 4.130 4.340 0.000 0.000 0.216 131 L C 1.960 178.755 176.870 -0.126 0.000 1.074 131 L CA 1.774 56.432 54.840 -0.303 0.000 0.763 131 L CB -0.873 41.109 42.059 -0.128 0.000 0.890 131 L HN 0.046 nan 8.230 nan 0.000 0.434 132 S N -0.759 114.887 115.700 -0.091 0.000 2.382 132 S HA -0.177 4.293 4.470 0.000 0.000 0.228 132 S C 1.808 176.427 174.600 0.032 0.000 1.027 132 S CA 1.438 59.665 58.200 0.044 0.000 0.991 132 S CB -0.261 62.960 63.200 0.034 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.541 120.899 120.400 -0.071 0.000 2.211 133 K HA 0.051 4.371 4.320 0.000 0.000 0.203 133 K C 1.719 178.308 176.600 -0.019 0.000 1.050 133 K CA 0.826 57.074 56.287 -0.065 0.000 0.945 133 K CB -0.096 32.352 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.965 120.871 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.110 4.120 0.000 0.000 0.250 134 V C 0.786 176.906 176.094 0.042 0.000 1.090 134 V CA 0.512 62.834 62.300 0.037 0.000 1.101 134 V CB 0.601 32.489 31.823 0.109 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.658 120.599 119.914 0.045 0.000 2.713 135 V HA 0.475 4.595 4.120 0.000 0.000 0.307 135 V C 0.026 176.142 176.094 0.036 0.000 1.052 135 V CA -0.651 61.661 62.300 0.020 0.000 0.967 135 V CB 1.725 33.542 31.823 -0.010 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.631 123.119 120.500 -0.020 0.000 2.888 136 R HA 0.499 4.839 4.340 0.000 0.000 0.266 136 R C -2.824 173.406 176.300 -0.116 0.000 1.020 136 R CA -2.122 53.965 56.100 -0.022 0.000 0.963 136 R CB 1.372 31.671 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.076 nan 4.420 nan 0.000 0.260 137 P C 0.536 177.743 177.300 -0.155 0.000 1.172 137 P CA 1.397 64.406 63.100 -0.151 0.000 0.760 137 P CB 0.446 32.085 31.700 -0.101 0.000 0.773 138 G N 2.566 111.236 108.800 -0.218 0.000 2.349 138 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 138 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 138 G C 0.473 175.089 174.900 -0.473 0.000 1.044 138 G CA -0.463 44.465 45.100 -0.286 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.606 119.107 118.700 -0.331 0.000 2.374 139 N HA 0.387 5.127 4.740 0.000 0.000 0.241 139 N C -0.457 174.806 175.510 -0.411 0.000 1.262 139 N CA 0.503 53.367 53.050 -0.309 0.000 0.880 139 N CB 0.050 38.447 38.487 -0.150 0.000 1.105 139 N HN 0.346 nan 8.380 nan 0.000 0.438 140 Y N 0.346 120.609 120.300 -0.063 0.000 2.420 140 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 140 Y C 0.378 176.226 175.900 -0.087 0.000 1.094 140 Y CA -0.540 57.538 58.100 -0.036 0.000 1.126 140 Y CB 1.171 39.631 38.460 -0.001 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.883 124.566 120.570 0.189 0.000 2.439 141 I HA 0.217 4.387 4.170 0.000 0.000 0.283 141 I C -1.335 174.969 176.117 0.311 0.000 1.023 141 I CA -0.857 60.527 61.300 0.140 0.000 1.100 141 I CB 0.749 38.814 38.000 0.108 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.669 127.036 120.300 0.112 0.000 2.313 142 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 142 Y C 0.256 176.215 175.900 0.098 0.000 1.071 142 Y CA -1.266 56.888 58.100 0.090 0.000 1.169 142 Y CB 1.024 39.519 38.460 0.059 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.550 123.273 120.570 0.254 0.000 2.582 143 I HA 0.201 4.371 4.170 0.000 0.000 0.292 143 I C -0.547 175.659 176.117 0.149 0.000 1.066 143 I CA -0.839 60.581 61.300 0.200 0.000 1.053 143 I CB 1.999 40.133 38.000 0.222 0.000 1.241 143 I HN 0.540 nan 8.210 nan 0.000 0.421 144 D N 4.786 125.266 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 0.000 0.000 0.239 144 D C -0.070 176.275 176.300 0.074 0.000 1.103 144 D CA 1.078 55.147 54.000 0.115 0.000 0.710 144 D CB -0.642 40.258 40.800 0.167 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.897 118.542 120.400 0.065 0.000 3.059 145 D HA -0.133 4.507 4.640 0.000 0.000 0.208 145 D C 1.107 177.409 176.300 0.003 0.000 1.079 145 D CA 1.847 55.869 54.000 0.036 0.000 0.986 145 D CB -1.480 39.330 40.800 0.018 0.000 1.090 145 D HN 1.235 nan 8.370 nan 0.000 0.428 146 G N 0.212 109.021 108.800 0.015 0.000 2.143 146 G HA2 -0.371 3.589 3.960 0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 0.000 0.000 0.249 146 G C 1.149 175.854 174.900 -0.326 0.000 0.981 146 G CA 0.498 45.489 45.100 -0.182 0.000 0.665 146 G HN 0.512 nan 8.290 nan 0.000 0.528 147 I N -0.753 119.709 120.570 -0.181 0.000 2.286 147 I HA 0.087 4.258 4.170 0.000 0.000 0.245 147 I C 1.383 177.361 176.117 -0.231 0.000 1.104 147 I CA 0.723 61.862 61.300 -0.268 0.000 1.397 147 I CB -0.015 37.763 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.881 123.071 121.223 -0.053 0.000 2.264 148 L HA 0.436 4.776 4.340 0.000 0.000 0.289 148 L C -0.555 176.340 176.870 0.041 0.000 1.044 148 L CA 0.117 54.981 54.840 0.040 0.000 0.807 148 L CB 0.714 42.864 42.059 0.152 0.000 1.192 148 L HN -0.043 nan 8.230 nan 0.000 0.425 149 I N 6.752 127.340 120.570 0.030 0.000 2.359 149 I HA 0.301 4.471 4.170 0.000 0.000 0.284 149 I C -0.606 175.625 176.117 0.190 0.000 1.018 149 I CA -0.424 60.951 61.300 0.125 0.000 1.173 149 I CB 1.025 39.032 38.000 0.011 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.042 127.409 121.223 0.240 0.000 2.357 150 L HA 0.480 4.820 4.340 0.000 0.000 0.273 150 L C -0.061 176.939 176.870 0.216 0.000 1.080 150 L CA -0.518 54.432 54.840 0.183 0.000 0.803 150 L CB 1.266 43.417 42.059 0.153 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.459 121.333 119.800 0.124 0.000 2.316 151 Q HA 0.406 4.746 4.340 0.000 0.000 0.264 151 Q C -1.247 174.691 176.000 -0.102 0.000 0.987 151 Q CA -0.753 55.046 55.803 -0.005 0.000 0.852 151 Q CB 2.307 31.018 28.738 -0.045 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.014 124.826 119.914 -0.169 0.000 2.479 152 V HA -0.026 4.094 4.120 0.000 0.000 0.281 152 V C 0.656 176.634 176.094 -0.193 0.000 1.031 152 V CA 0.179 62.368 62.300 -0.185 0.000 1.038 152 V CB 1.127 32.829 31.823 -0.201 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.003 122.696 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 0.000 0.000 0.208 153 Q C 0.676 176.587 176.000 -0.149 0.000 0.935 153 Q CA 0.819 56.535 55.803 -0.144 0.000 0.891 153 Q CB 0.682 29.351 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.953 114.637 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.886 4.470 0.000 0.000 0.268 154 S C -1.286 173.169 174.600 -0.243 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.699 63.868 63.200 -0.051 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.060 120.120 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 0.000 0.000 0.273 155 H C 1.109 176.444 175.328 0.011 0.000 1.157 155 H CA -0.165 55.876 56.048 -0.011 0.000 1.402 155 H CB 1.141 30.889 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.669 122.938 120.200 0.115 0.000 2.070 156 E HA -0.186 4.164 4.350 0.000 0.000 0.197 156 E C 0.172 176.808 176.600 0.060 0.000 1.004 156 E CA 2.109 58.569 56.400 0.101 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.876 nan 8.360 nan 0.000 0.451 157 D N -2.908 117.529 120.400 0.062 0.000 2.921 157 D HA 0.135 4.775 4.640 0.000 0.000 0.329 157 D C 0.244 176.562 176.300 0.029 0.000 1.293 157 D CA -0.567 53.451 54.000 0.031 0.000 0.964 157 D CB -0.301 40.498 40.800 -0.002 0.000 1.435 157 D HN -0.049 nan 8.370 nan 0.000 0.548 158 E N -1.115 119.081 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.273 4.350 0.000 0.000 0.198 158 E C 0.674 177.262 176.600 -0.020 0.000 1.024 158 E CA 0.858 57.238 56.400 -0.034 0.000 0.861 158 E CB 0.111 29.785 29.700 -0.044 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.882 118.917 119.800 -0.000 0.000 2.140 159 Q HA 0.127 4.467 4.340 0.000 0.000 0.227 159 Q C -0.548 175.448 176.000 -0.008 0.000 0.798 159 Q CA 0.130 55.931 55.803 -0.003 0.000 0.987 159 Q CB 1.860 30.604 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.832 115.392 114.554 0.010 0.000 2.916 160 T HA 0.537 4.887 4.350 0.000 0.000 0.298 160 T C -0.942 173.780 174.700 0.037 0.000 1.031 160 T CA -0.505 61.592 62.100 -0.005 0.000 0.993 160 T CB 1.505 70.356 68.868 -0.030 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.339 123.554 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 0.000 0.000 0.281 161 L C 0.482 177.304 176.870 -0.079 0.000 1.014 161 L CA -0.879 53.919 54.840 -0.070 0.000 0.815 161 L CB 1.684 43.660 42.059 -0.139 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.606 122.749 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 0.000 0.000 0.281 162 E C -1.381 175.040 176.600 -0.299 0.000 1.037 162 E CA -0.456 55.757 56.400 -0.312 0.000 0.854 162 E CB 1.055 30.665 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.279 122.366 119.300 -0.356 0.000 2.614 163 C HA 0.451 4.911 4.460 0.000 0.000 0.320 163 C C -0.007 174.882 174.990 -0.169 0.000 1.200 163 C CA -0.651 58.245 59.018 -0.203 0.000 1.700 163 C CB 1.696 29.356 27.740 -0.133 0.000 2.275 163 C HN 0.724 nan 8.230 nan 0.000 0.492 164 T N 1.809 116.308 114.554 -0.092 0.000 2.845 164 T HA 0.358 4.708 4.350 0.000 0.000 0.288 164 T C -0.098 174.606 174.700 0.006 0.000 0.980 164 T CA -0.205 61.869 62.100 -0.044 0.000 1.071 164 T CB 0.864 69.719 68.868 -0.021 0.000 0.941 164 T HN 0.447 nan 8.240 nan 0.000 0.487 165 V N 4.346 124.270 119.914 0.016 0.000 2.389 165 V HA 0.147 4.267 4.120 0.000 0.000 0.264 165 V C 1.783 177.905 176.094 0.046 0.000 1.049 165 V CA -0.036 62.291 62.300 0.044 0.000 0.932 165 V CB 0.575 32.420 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.931 115.526 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 0.000 0.000 0.257 166 T C 0.604 175.320 174.700 0.027 0.000 1.105 166 T CA 0.359 62.495 62.100 0.061 0.000 1.104 166 T CB -0.082 68.847 68.868 0.101 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.103 118.609 118.700 0.020 0.000 2.484 167 N HA 0.238 4.978 4.740 0.000 0.000 0.269 167 N C -1.785 173.736 175.510 0.018 0.000 1.237 167 N CA -0.615 52.435 53.050 0.000 0.000 0.838 167 N CB 1.617 40.083 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.280 115.990 115.700 0.017 0.000 2.565 168 S HA 0.364 4.834 4.470 0.000 0.000 0.276 168 S C -0.879 173.785 174.600 0.106 0.000 1.326 168 S CA 0.146 58.368 58.200 0.037 0.000 1.045 168 S CB -0.285 62.926 63.200 0.019 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.263 119.298 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 0.000 0.000 0.313 169 H C -1.099 174.170 175.328 -0.097 0.000 1.103 169 H CA -0.367 55.639 56.048 -0.069 0.000 1.437 169 H CB 0.402 30.126 29.762 -0.064 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.976 120.253 114.554 -0.461 0.000 2.832 170 T HA 0.498 4.848 4.350 0.000 0.000 0.296 170 T C 0.388 174.697 174.700 -0.651 0.000 0.968 170 T CA -0.350 61.483 62.100 -0.445 0.000 1.107 170 T CB -0.223 68.467 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.518 120.789 120.570 -0.499 0.000 2.465 171 I HA 0.709 4.879 4.170 0.000 0.000 0.291 171 I C 0.319 176.232 176.117 -0.340 0.000 1.014 171 I CA -0.900 60.156 61.300 -0.408 0.000 1.093 171 I CB 2.033 39.835 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.690 118.315 115.700 -0.126 0.000 2.666 172 S HA 0.382 4.852 4.470 0.000 0.000 0.279 172 S C -0.282 174.462 174.600 0.239 0.000 1.149 172 S CA -0.783 57.429 58.200 0.021 0.000 1.020 172 S CB 0.577 63.782 63.200 0.009 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.056 121.599 120.400 0.238 0.000 2.488 173 D HA 0.162 4.802 4.640 0.000 0.000 0.238 173 D C 0.206 176.579 176.300 0.122 0.000 1.138 173 D CA 0.797 54.907 54.000 0.183 0.000 0.873 173 D CB -0.144 40.706 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.250 120.797 120.500 0.079 0.000 3.332 174 R HA -0.236 4.104 4.340 0.000 0.000 0.263 174 R C -0.210 176.145 176.300 0.091 0.000 1.053 174 R CA 0.275 56.417 56.100 0.069 0.000 0.705 174 R CB -1.243 29.086 30.300 0.047 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.240 120.818 120.500 0.129 0.000 2.615 175 R HA 0.316 4.656 4.340 0.000 0.000 0.270 175 R C 1.016 177.376 176.300 0.101 0.000 1.081 175 R CA 0.849 57.016 56.100 0.113 0.000 1.154 175 R CB 0.632 31.006 30.300 0.124 0.000 1.063 175 R HN 0.321 nan 8.270 nan 0.000 0.519 176 G N 0.427 109.273 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 176 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 176 G C -0.859 174.090 174.900 0.081 0.000 1.227 176 G CA -0.325 44.807 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.329 120.281 119.914 0.064 0.000 2.864 177 V HA 0.716 4.836 4.120 0.000 0.000 0.314 177 V C -0.483 175.647 176.094 0.060 0.000 1.073 177 V CA -1.303 61.056 62.300 0.100 0.000 0.956 177 V CB 2.017 33.915 31.823 0.125 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.731 121.490 118.700 0.098 0.000 2.469 178 N HA 0.665 5.405 4.740 0.000 0.000 0.286 178 N C -1.876 173.623 175.510 -0.019 0.000 1.275 178 N CA -0.566 52.508 53.050 0.041 0.000 0.790 178 N CB 2.114 40.647 38.487 0.076 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.082 123.278 121.223 -0.046 0.000 2.480 179 L HA 0.329 4.669 4.340 0.000 0.000 0.253 179 L C -1.826 174.986 176.870 -0.097 0.000 1.324 179 L CA -1.533 53.268 54.840 -0.065 0.000 0.916 179 L CB 1.012 43.088 42.059 0.028 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.016 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.329 177.300 -0.102 0.000 1.151 180 P CA 0.789 63.800 63.100 -0.148 0.000 0.787 180 P CB 0.509 32.062 31.700 -0.244 0.000 0.788 181 G N -1.586 107.154 108.800 -0.099 0.000 3.707 181 G HA2 0.255 4.215 3.960 0.000 0.000 0.286 181 G HA3 0.255 4.215 3.960 0.000 0.000 0.286 181 G C -0.451 174.386 174.900 -0.106 0.000 1.112 181 G CA -0.015 45.014 45.100 -0.118 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.636 119.893 119.300 -0.072 0.000 2.547 182 C HA 0.410 4.870 4.460 0.000 0.000 0.313 182 C C -0.938 174.054 174.990 0.003 0.000 1.191 182 C CA -1.257 57.749 59.018 -0.020 0.000 1.474 182 C CB 1.879 29.633 27.740 0.023 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.756 123.164 120.400 0.014 0.000 2.422 183 D HA 0.205 4.845 4.640 0.000 0.000 0.227 183 D C 0.025 176.364 176.300 0.064 0.000 1.190 183 D CA 0.245 54.259 54.000 0.023 0.000 0.905 183 D CB 1.012 41.821 40.800 0.015 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.970 122.914 119.914 0.050 0.000 2.555 184 V HA 0.030 4.150 4.120 0.000 0.000 0.286 184 V C 0.850 176.973 176.094 0.049 0.000 1.044 184 V CA -0.139 62.203 62.300 0.069 0.000 1.026 184 V CB 1.283 33.135 31.823 0.047 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.445 123.942 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 0.000 0.000 0.269 185 D C 0.155 176.544 176.300 0.148 0.000 1.319 185 D CA -0.424 53.654 54.000 0.131 0.000 0.826 185 D CB -0.198 40.686 40.800 0.140 0.000 1.086 185 D HN 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.467 121.744 121.223 0.090 0.000 2.529 186 L HA 0.166 4.506 4.340 0.000 0.000 0.287 186 L C -1.605 175.313 176.870 0.080 0.000 1.241 186 L CA -1.222 53.671 54.840 0.089 0.000 0.857 186 L CB -0.259 41.823 42.059 0.038 0.000 1.113 186 L HN -0.021 nan 8.230 nan 0.000 0.504 187 P HA 0.006 nan 4.420 nan 0.000 0.270 187 P C 0.023 177.359 177.300 0.060 0.000 1.223 187 P CA -0.177 62.959 63.100 0.061 0.000 0.785 187 P CB 0.613 32.349 31.700 0.061 0.000 0.923 188 A N 1.391 124.237 122.820 0.043 0.000 1.930 188 A HA 0.019 4.339 4.320 0.000 0.000 0.217 188 A C 0.808 178.428 177.584 0.060 0.000 1.175 188 A CA 1.428 53.490 52.037 0.043 0.000 0.627 188 A CB -0.492 18.522 19.000 0.023 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.111 121.056 119.914 0.052 0.000 2.483 189 V HA 0.371 4.491 4.120 0.000 0.000 0.297 189 V C 0.390 176.515 176.094 0.052 0.000 1.027 189 V CA -0.307 62.023 62.300 0.050 0.000 0.855 189 V CB 1.455 33.301 31.823 0.038 0.000 0.995 189 V HN 0.570 nan 8.190 nan 0.000 0.424 190 S N 4.636 120.369 115.700 0.055 0.000 2.617 190 S HA 0.475 4.945 4.470 0.000 0.000 0.259 190 S C 1.482 176.112 174.600 0.051 0.000 1.301 190 S CA 0.251 58.482 58.200 0.053 0.000 0.984 190 S CB 1.400 64.630 63.200 0.049 0.000 0.954 190 S HN 1.075 nan 8.310 nan 0.000 0.572 191 A N 0.835 123.684 122.820 0.049 0.000 1.930 191 A HA -0.057 4.263 4.320 0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.611 53.677 52.037 0.047 0.000 0.627 191 A CB -0.898 18.126 19.000 0.041 0.000 0.815 191 A HN 0.917 nan 8.150 nan 0.000 0.443 192 K N -0.389 120.043 120.400 0.053 0.000 2.057 192 K HA -0.203 4.117 4.320 0.000 0.000 0.207 192 K C 1.240 177.903 176.600 0.104 0.000 1.049 192 K CA 1.665 57.993 56.287 0.068 0.000 0.931 192 K CB -0.259 32.276 32.500 0.059 0.000 0.714 192 K HN 0.354 nan 8.250 nan 0.000 0.440 193 D N 0.537 120.986 120.400 0.082 0.000 2.123 193 D HA -0.169 4.471 4.640 0.000 0.000 0.196 193 D C 2.020 178.357 176.300 0.061 0.000 0.992 193 D CA 1.073 55.113 54.000 0.066 0.000 0.833 193 D CB -0.135 40.693 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.157 120.694 120.500 0.063 0.000 2.091 194 R HA -0.093 4.247 4.340 0.000 0.000 0.238 194 R C 2.192 178.545 176.300 0.087 0.000 1.136 194 R CA 0.763 56.899 56.100 0.060 0.000 0.959 194 R CB -0.150 30.182 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.785 120.771 119.914 0.120 0.000 2.871 195 V HA -0.153 3.967 4.120 0.000 0.000 0.256 195 V C 1.187 177.446 176.094 0.275 0.000 1.082 195 V CA 1.536 63.950 62.300 0.190 0.000 1.105 195 V CB -0.229 31.692 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.102 120.622 120.400 0.200 0.000 2.137 196 D HA -0.031 4.609 4.640 0.000 0.000 0.202 196 D C 2.146 178.422 176.300 -0.039 0.000 0.970 196 D CA 0.952 55.024 54.000 0.121 0.000 0.837 196 D CB -0.100 40.733 40.800 0.056 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.398 121.609 121.223 -0.020 0.000 2.046 197 L HA -0.200 4.140 4.340 0.000 0.000 0.208 197 L C 2.456 179.321 176.870 -0.008 0.000 1.077 197 L CA 0.942 55.757 54.840 -0.043 0.000 0.747 197 L CB -0.267 41.778 42.059 -0.023 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.034 119.863 119.800 0.048 0.000 2.084 198 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 198 Q C 2.005 178.041 176.000 0.059 0.000 0.978 198 Q CA 1.825 57.661 55.803 0.055 0.000 0.844 198 Q CB -0.463 28.328 28.738 0.087 0.000 0.898 198 Q HN 0.447 nan 8.270 nan 0.000 0.426 199 F N -0.368 119.543 119.950 -0.064 0.000 2.134 199 F HA -0.008 4.519 4.527 0.000 0.000 0.299 199 F C 1.824 177.543 175.800 -0.134 0.000 1.097 199 F CA 1.864 59.793 58.000 -0.119 0.000 1.264 199 F CB -0.593 38.205 39.000 -0.336 0.000 1.001 199 F HN 0.160 nan 8.300 nan 0.000 0.479 200 G N -0.013 108.741 108.800 -0.077 0.000 2.418 200 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 200 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 200 G C 1.701 176.489 174.900 -0.185 0.000 1.158 200 G CA 1.162 46.158 45.100 -0.173 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.702 120.537 119.914 -0.132 0.000 2.343 201 V HA -0.178 3.942 4.120 0.000 0.000 0.247 201 V C 2.650 178.663 176.094 -0.135 0.000 1.051 201 V CA 2.246 64.481 62.300 -0.108 0.000 1.036 201 V CB -0.567 31.217 31.823 -0.064 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.272 119.826 120.200 -0.168 0.000 2.077 202 E HA -0.212 4.138 4.350 0.000 0.000 0.193 202 E C 2.041 178.496 176.600 -0.242 0.000 0.989 202 E CA 1.058 57.348 56.400 -0.182 0.000 0.800 202 E CB -0.085 29.505 29.700 -0.184 0.000 0.746 202 E HN 0.489 nan 8.360 nan 0.000 0.452 203 Q N -0.652 118.923 119.800 -0.375 0.000 2.320 203 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 203 Q C 0.602 176.476 176.000 -0.209 0.000 0.910 203 Q CA 0.578 56.178 55.803 -0.339 0.000 0.946 203 Q CB 0.868 29.292 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.460 110.156 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 204 G C 0.385 175.218 174.900 -0.111 0.000 1.055 204 G CA 0.399 45.426 45.100 -0.122 0.000 0.922 204 G HN 0.376 nan 8.290 nan 0.000 0.503 205 V N -2.697 117.142 119.914 -0.126 0.000 2.843 205 V HA 0.333 4.453 4.120 0.000 0.000 0.305 205 V C 1.351 177.386 176.094 -0.097 0.000 1.065 205 V CA 0.538 62.771 62.300 -0.112 0.000 1.116 205 V CB 1.010 32.755 31.823 -0.131 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.560 123.906 120.400 -0.090 0.000 2.117 206 D HA 0.013 4.653 4.640 0.000 0.000 0.198 206 D C 0.798 177.055 176.300 -0.072 0.000 0.982 206 D CA 2.126 56.084 54.000 -0.071 0.000 0.828 206 D CB 0.113 40.880 40.800 -0.056 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.813 118.718 119.600 -0.115 0.000 2.622 207 M HA 0.460 4.940 4.480 0.000 0.000 0.276 207 M C -1.667 174.519 176.300 -0.189 0.000 1.265 207 M CA -0.914 54.322 55.300 -0.107 0.000 0.850 207 M CB 2.996 35.567 32.600 -0.049 0.000 1.720 207 M HN -0.375 nan 8.290 nan 0.000 0.465 208 I N 2.409 122.920 120.570 -0.098 0.000 2.378 208 I HA 0.423 4.593 4.170 0.000 0.000 0.291 208 I C -1.326 174.855 176.117 0.106 0.000 0.992 208 I CA -0.374 60.870 61.300 -0.092 0.000 1.154 208 I CB 1.458 39.432 38.000 -0.044 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.558 124.497 119.950 -0.019 0.000 2.368 209 F HA 0.427 4.954 4.527 0.000 0.000 0.362 209 F C 0.869 176.671 175.800 0.004 0.000 1.137 209 F CA -1.445 56.556 58.000 0.002 0.000 1.161 209 F CB 0.719 39.729 39.000 0.017 0.000 1.265 209 F HN 0.455 nan 8.300 nan 0.000 0.530 210 A N 3.147 126.079 122.820 0.187 0.000 2.310 210 A HA 0.500 4.820 4.320 0.000 0.000 0.300 210 A C 0.511 178.163 177.584 0.114 0.000 1.269 210 A CA -0.351 51.753 52.037 0.112 0.000 0.909 210 A CB -0.102 18.943 19.000 0.076 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.458 117.234 115.700 0.125 0.000 2.579 211 S HA 0.320 4.790 4.470 0.000 0.000 0.275 211 S C 0.249 174.985 174.600 0.227 0.000 1.345 211 S CA 0.030 58.322 58.200 0.154 0.000 1.031 211 S CB -0.152 63.127 63.200 0.132 0.000 0.892 211 S HN 1.202 nan 8.310 nan 0.000 0.529 212 F N 0.939 120.897 119.950 0.014 0.000 2.943 212 F HA -0.165 4.362 4.527 -0.000 0.000 0.258 212 F C -0.408 175.394 175.800 0.003 0.000 0.995 212 F CA -0.283 57.719 58.000 0.004 0.000 0.896 212 F CB -1.158 37.840 39.000 -0.004 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 4.001 124.558 120.570 -0.022 0.000 2.347 213 I HA 0.040 4.210 4.170 0.000 0.000 0.294 213 I C 1.552 177.577 176.117 -0.153 0.000 1.090 213 I CA -0.096 61.162 61.300 -0.071 0.000 1.314 213 I CB 0.774 38.761 38.000 -0.022 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.262 124.628 120.500 -0.224 0.000 2.115 214 R HA -0.015 4.325 4.340 0.000 0.000 0.226 214 R C 0.688 176.925 176.300 -0.106 0.000 1.100 214 R CA 0.470 56.450 56.100 -0.200 0.000 0.980 214 R CB -0.480 29.677 30.300 -0.238 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.240 113.414 115.700 -0.077 0.000 2.596 215 S HA 0.618 5.088 4.470 0.000 0.000 0.270 215 S C 0.427 175.007 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.825 58.200 -0.048 0.000 0.827 215 S CB 1.764 64.940 63.200 -0.039 0.000 1.130 215 S HN 0.061 nan 8.310 nan 0.000 0.467 216 A N 0.801 123.607 122.820 -0.024 0.000 1.933 216 A HA -0.029 4.291 4.320 0.000 0.000 0.218 216 A C 1.948 179.525 177.584 -0.012 0.000 1.175 216 A CA 1.837 53.864 52.037 -0.017 0.000 0.628 216 A CB -1.138 17.853 19.000 -0.016 0.000 0.814 216 A HN 1.007 nan 8.150 nan 0.000 0.444 217 E N -0.424 119.769 120.200 -0.013 0.000 2.110 217 E HA -0.278 4.072 4.350 0.000 0.000 0.193 217 E C 2.133 178.730 176.600 -0.005 0.000 0.988 217 E CA 1.352 57.747 56.400 -0.008 0.000 0.804 217 E CB -0.224 29.472 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.172 119.966 119.800 -0.010 0.000 2.124 218 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 218 Q C 2.229 178.229 176.000 -0.000 0.000 0.977 218 Q CA 1.727 57.527 55.803 -0.006 0.000 0.850 218 Q CB 0.173 28.900 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.150 120.063 119.914 -0.003 0.000 2.343 219 V HA -0.209 3.911 4.120 0.000 0.000 0.247 219 V C 2.316 178.412 176.094 0.004 0.000 1.051 219 V CA 1.860 64.161 62.300 0.003 0.000 1.036 219 V CB -1.285 30.538 31.823 0.001 0.000 0.654 219 V HN 0.575 nan 8.190 nan 0.000 0.451 220 G N -0.190 108.611 108.800 0.001 0.000 2.422 220 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 220 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.009 46.110 45.100 0.002 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.256 120.659 120.400 0.006 0.000 2.144 221 D HA -0.084 4.556 4.640 0.000 0.000 0.199 221 D C 2.755 179.062 176.300 0.010 0.000 0.984 221 D CA 0.644 54.649 54.000 0.009 0.000 0.834 221 D CB -0.334 40.473 40.800 0.012 0.000 0.955 221 D HN 0.222 nan 8.370 nan 0.000 0.465 222 V N 0.906 120.826 119.914 0.010 0.000 2.343 222 V HA -0.222 3.898 4.120 0.000 0.000 0.247 222 V C 2.479 178.575 176.094 0.004 0.000 1.051 222 V CA 1.362 63.667 62.300 0.009 0.000 1.036 222 V CB -0.388 31.442 31.823 0.011 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.996 121.498 120.500 0.004 0.000 2.096 223 R HA -0.159 4.181 4.340 0.000 0.000 0.235 223 R C 2.232 178.533 176.300 0.002 0.000 1.127 223 R CA 1.929 58.031 56.100 0.002 0.000 0.968 223 R CB -0.503 29.799 30.300 0.003 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.801 119.601 120.400 0.004 0.000 2.103 224 K HA 0.028 4.348 4.320 0.000 0.000 0.204 224 K C 1.812 178.416 176.600 0.007 0.000 1.052 224 K CA 1.114 57.404 56.287 0.006 0.000 0.945 224 K CB -0.156 32.349 32.500 0.007 0.000 0.722 224 K HN 0.212 nan 8.250 nan 0.000 0.443 225 A N 1.254 124.079 122.820 0.008 0.000 1.972 225 A HA -0.094 4.226 4.320 0.000 0.000 0.219 225 A C 2.037 179.624 177.584 0.004 0.000 1.169 225 A CA 1.094 53.137 52.037 0.010 0.000 0.635 225 A CB -0.532 18.476 19.000 0.012 0.000 0.810 225 A HN 0.314 nan 8.150 nan 0.000 0.446 226 L N -1.335 119.887 121.223 -0.002 0.000 2.093 226 L HA 0.089 4.429 4.340 0.000 0.000 0.208 226 L C 1.652 178.518 176.870 -0.007 0.000 1.085 226 L CA 0.691 55.525 54.840 -0.010 0.000 0.755 226 L CB -1.012 41.037 42.059 -0.016 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.821 107.978 108.800 -0.002 0.000 2.681 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 227 G C -2.136 172.763 174.900 -0.003 0.000 1.353 227 G CA -0.245 44.855 45.100 -0.001 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.025 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.665 64.764 63.100 -0.002 0.000 0.848 228 P CB 0.026 31.726 31.700 0.000 0.000 0.787 229 K N -0.767 119.628 120.400 -0.008 0.000 2.209 229 K HA 0.004 4.324 4.320 0.000 0.000 0.204 229 K C 1.895 178.484 176.600 -0.019 0.000 1.048 229 K CA 1.495 57.773 56.287 -0.013 0.000 0.940 229 K CB -0.819 31.672 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.582 110.371 108.800 -0.018 0.000 3.337 230 G HA2 -0.075 3.885 3.960 0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 0.000 0.000 0.246 230 G C 1.282 176.172 174.900 -0.017 0.000 1.131 230 G CA -0.375 44.711 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.018 120.512 120.500 -0.011 0.000 2.152 231 R HA 0.001 4.341 4.340 0.000 0.000 0.232 231 R C 0.485 176.783 176.300 -0.004 0.000 1.117 231 R CA 1.381 57.478 56.100 -0.005 0.000 0.981 231 R CB -0.129 30.170 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.878 121.274 120.400 -0.006 0.000 2.340 232 D HA 0.204 4.844 4.640 0.000 0.000 0.217 232 D C 0.223 176.518 176.300 -0.008 0.000 1.081 232 D CA 0.106 54.104 54.000 -0.004 0.000 0.842 232 D CB 0.226 41.025 40.800 -0.002 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.120 121.680 120.570 -0.016 0.000 2.441 233 I HA 0.103 4.273 4.170 0.000 0.000 0.287 233 I C 0.752 176.863 176.117 -0.009 0.000 1.049 233 I CA -0.339 60.948 61.300 -0.022 0.000 1.381 233 I CB 0.946 38.922 38.000 -0.040 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.661 126.261 119.600 -0.001 0.000 2.200 234 M HA 0.324 4.804 4.480 0.000 0.000 0.355 234 M C -0.467 175.851 176.300 0.031 0.000 1.283 234 M CA 0.205 55.518 55.300 0.020 0.000 1.124 234 M CB 0.585 33.207 32.600 0.036 0.000 1.625 234 M HN 0.392 nan 8.290 nan 0.000 0.463 235 I N 4.893 125.485 120.570 0.037 0.000 2.306 235 I HA 0.273 4.443 4.170 0.000 0.000 0.288 235 I C -0.498 175.665 176.117 0.076 0.000 1.036 235 I CA -0.594 60.737 61.300 0.052 0.000 1.221 235 I CB 0.615 38.634 38.000 0.032 0.000 1.385 235 I HN 0.463 nan 8.210 nan 0.000 0.472 236 I N 5.766 126.417 120.570 0.136 0.000 2.315 236 I HA 0.183 4.353 4.170 0.000 0.000 0.291 236 I C 0.023 176.191 176.117 0.086 0.000 1.006 236 I CA -0.443 60.932 61.300 0.126 0.000 1.265 236 I CB 1.039 39.171 38.000 0.221 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.698 126.017 119.300 0.031 0.000 2.265 237 C HA 0.305 4.765 4.460 0.000 0.000 0.332 237 C C 0.803 175.789 174.990 -0.007 0.000 1.248 237 C CA -1.060 57.970 59.018 0.020 0.000 1.727 237 C CB -0.473 27.273 27.740 0.009 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.540 123.945 120.400 0.007 0.000 2.339 238 K HA 0.391 4.711 4.320 0.000 0.000 0.286 238 K C -0.295 176.315 176.600 0.016 0.000 1.050 238 K CA 0.003 56.289 56.287 -0.002 0.000 0.956 238 K CB 0.506 33.022 32.500 0.027 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.038 124.610 120.570 0.002 0.000 2.306 239 I HA 0.082 4.252 4.170 0.000 0.000 0.288 239 I C 0.679 176.816 176.117 0.033 0.000 1.036 239 I CA 0.129 61.431 61.300 0.004 0.000 1.221 239 I CB 0.752 38.741 38.000 -0.017 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.023 124.269 120.200 0.077 0.000 2.606 240 E HA 0.073 4.423 4.350 0.000 0.000 0.224 240 E C -0.152 176.542 176.600 0.157 0.000 0.930 240 E CA -0.119 56.359 56.400 0.130 0.000 1.125 240 E CB 0.677 30.499 29.700 0.202 0.000 1.123 240 E HN 0.718 nan 8.360 nan 0.000 0.522 241 N N -0.807 117.959 118.700 0.109 0.000 3.038 241 N HA 0.075 4.815 4.740 0.000 0.000 0.307 241 N C 0.444 175.988 175.510 0.055 0.000 1.441 241 N CA -0.646 52.469 53.050 0.109 0.000 0.772 241 N CB 0.485 39.050 38.487 0.130 0.000 1.651 241 N HN -0.177 nan 8.380 nan 0.000 0.593 242 H N -0.695 118.374 119.070 -0.002 0.000 2.290 242 H HA -0.021 4.535 4.556 0.000 0.000 0.298 242 H C 1.505 176.811 175.328 -0.036 0.000 1.087 242 H CA 2.291 58.332 56.048 -0.013 0.000 1.291 242 H CB 0.215 29.973 29.762 -0.006 0.000 1.369 242 H HN 0.622 nan 8.280 nan 0.000 0.492 243 Q N -0.780 119.066 119.800 0.077 0.000 2.096 243 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 243 Q C 2.516 178.477 176.000 -0.065 0.000 0.982 243 Q CA 1.178 56.982 55.803 0.003 0.000 0.850 243 Q CB -0.264 28.444 28.738 -0.050 0.000 0.901 243 Q HN 0.672 nan 8.270 nan 0.000 0.422 244 G N -0.190 108.555 108.800 -0.091 0.000 2.418 244 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 244 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 244 G C 1.454 176.306 174.900 -0.080 0.000 1.158 244 G CA 0.910 45.958 45.100 -0.087 0.000 0.771 244 G HN 0.236 nan 8.290 nan 0.000 0.545 245 V N 0.723 120.575 119.914 -0.102 0.000 2.343 245 V HA -0.242 3.878 4.120 0.000 0.000 0.247 245 V C 2.769 178.788 176.094 -0.126 0.000 1.051 245 V CA 2.240 64.468 62.300 -0.120 0.000 1.036 245 V CB -0.472 31.248 31.823 -0.171 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.306 120.016 119.800 -0.150 0.000 2.124 246 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 246 Q C 1.254 177.219 176.000 -0.059 0.000 0.977 246 Q CA 1.568 57.308 55.803 -0.105 0.000 0.850 246 Q CB -0.066 28.632 28.738 -0.067 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.768 119.436 118.700 -0.054 0.000 2.295 247 N HA 0.019 4.759 4.740 0.000 0.000 0.221 247 N C 1.032 176.519 175.510 -0.040 0.000 1.129 247 N CA 0.008 53.034 53.050 -0.041 0.000 0.836 247 N CB 0.348 38.812 38.487 -0.038 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.259 121.803 120.570 -0.043 0.000 2.286 248 I HA -0.230 3.940 4.170 0.000 0.000 0.248 248 I C 1.401 177.500 176.117 -0.029 0.000 1.115 248 I CA 1.609 62.887 61.300 -0.038 0.000 1.392 248 I CB 0.048 38.024 38.000 -0.040 0.000 1.065 248 I HN 0.011 nan 8.210 nan 0.000 0.418 249 D N -0.081 120.303 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 0.000 0.000 0.195 249 D C 2.450 178.737 176.300 -0.021 0.000 0.989 249 D CA 1.842 55.829 54.000 -0.023 0.000 0.827 249 D CB -0.441 40.346 40.800 -0.022 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.566 116.253 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 0.000 0.000 0.228 250 S C 2.296 176.884 174.600 -0.019 0.000 1.027 250 S CA 0.527 58.715 58.200 -0.020 0.000 0.991 250 S CB -0.660 62.528 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.317 121.874 120.570 -0.022 0.000 2.226 251 I HA -0.107 4.063 4.170 0.000 0.000 0.245 251 I C 2.454 178.562 176.117 -0.015 0.000 1.100 251 I CA 1.258 62.546 61.300 -0.020 0.000 1.374 251 I CB -0.367 37.617 38.000 -0.026 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.239 120.799 120.570 -0.016 0.000 2.226 252 I HA -0.259 3.911 4.170 0.000 0.000 0.245 252 I C 2.640 178.751 176.117 -0.009 0.000 1.100 252 I CA 1.117 62.409 61.300 -0.012 0.000 1.374 252 I CB -0.317 37.675 38.000 -0.014 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.743 120.936 120.200 -0.012 0.000 2.038 253 E HA -0.236 4.114 4.350 0.000 0.000 0.195 253 E C 2.082 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.379 57.772 56.400 -0.011 0.000 0.803 253 E CB -0.141 29.551 29.700 -0.014 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.850 121.046 120.200 -0.007 0.000 2.106 254 E HA -0.068 4.282 4.350 0.000 0.000 0.192 254 E C 1.333 177.934 176.600 0.001 0.000 0.984 254 E CA 0.427 56.825 56.400 -0.004 0.000 0.806 254 E CB -0.446 29.251 29.700 -0.005 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.476 116.177 115.700 0.002 0.000 2.634 255 S HA 0.097 4.567 4.470 0.000 0.000 0.261 255 S C 0.611 175.218 174.600 0.012 0.000 1.271 255 S CA -0.475 57.730 58.200 0.009 0.000 0.985 255 S CB 1.072 64.277 63.200 0.008 0.000 0.968 255 S HN -0.090 nan 8.310 nan 0.000 0.568 256 D N 0.222 120.635 120.400 0.021 0.000 2.369 256 D HA 0.329 4.969 4.640 0.000 0.000 0.211 256 D C 0.758 177.073 176.300 0.025 0.000 1.077 256 D CA 0.679 54.693 54.000 0.024 0.000 0.842 256 D CB 0.591 41.410 40.800 0.031 0.000 0.947 256 D HN 0.785 nan 8.370 nan 0.000 0.509 257 G N 0.262 109.075 108.800 0.022 0.000 2.316 257 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 257 G C -1.948 172.952 174.900 -0.000 0.000 1.399 257 G CA -0.687 44.421 45.100 0.013 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.561 121.119 120.570 -0.020 0.000 2.647 258 I HA 0.558 4.728 4.170 0.000 0.000 0.295 258 I C -0.264 175.806 176.117 -0.079 0.000 1.078 258 I CA -0.752 60.525 61.300 -0.038 0.000 1.048 258 I CB 2.005 39.988 38.000 -0.029 0.000 1.239 258 I HN 0.604 nan 8.210 nan 0.000 0.421 259 M N 5.215 124.753 119.600 -0.104 0.000 2.294 259 M HA 0.421 4.901 4.480 0.000 0.000 0.335 259 M C -1.188 175.066 176.300 -0.077 0.000 1.079 259 M CA -0.789 54.428 55.300 -0.138 0.000 0.982 259 M CB 1.762 34.215 32.600 -0.245 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.894 124.771 119.914 -0.062 0.000 2.313 260 V HA 0.252 4.372 4.120 0.000 0.000 0.252 260 V C 0.527 176.605 176.094 -0.027 0.000 1.112 260 V CA -0.466 61.814 62.300 -0.033 0.000 0.984 260 V CB 0.013 31.823 31.823 -0.022 0.000 1.157 260 V HN 0.871 nan 8.190 nan 0.000 0.493 261 A N 5.442 128.253 122.820 -0.014 0.000 2.922 261 A HA 0.332 4.652 4.320 0.000 0.000 0.298 261 A C 1.475 179.071 177.584 0.020 0.000 1.588 261 A CA -0.329 51.709 52.037 0.001 0.000 1.288 261 A CB -0.305 18.707 19.000 0.020 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.559 122.067 120.500 0.014 0.000 2.092 262 R HA -0.115 4.225 4.340 0.000 0.000 0.231 262 R C 2.299 178.618 176.300 0.032 0.000 1.119 262 R CA 1.440 57.553 56.100 0.021 0.000 0.970 262 R CB -0.096 30.212 30.300 0.014 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.350 110.170 108.800 0.034 0.000 2.433 263 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 263 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 263 G C 0.974 175.904 174.900 0.049 0.000 1.186 263 G CA 0.953 46.077 45.100 0.040 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.239 120.671 120.400 0.054 0.000 2.117 264 D HA -0.059 4.581 4.640 0.000 0.000 0.197 264 D C 2.478 178.829 176.300 0.085 0.000 0.987 264 D CA 0.349 54.389 54.000 0.066 0.000 0.829 264 D CB -0.089 40.751 40.800 0.067 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.952 122.220 121.223 0.076 0.000 2.083 265 L HA -0.111 4.229 4.340 0.000 0.000 0.209 265 L C 2.416 179.328 176.870 0.070 0.000 1.083 265 L CA 1.400 56.283 54.840 0.073 0.000 0.752 265 L CB -0.545 41.543 42.059 0.048 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.869 107.967 108.800 0.061 0.000 2.422 266 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 266 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 266 G C 1.488 176.434 174.900 0.076 0.000 1.146 266 G CA 1.019 46.153 45.100 0.057 0.000 0.769 266 G HN 0.337 nan 8.290 nan 0.000 0.547 267 V N 0.617 120.589 119.914 0.096 0.000 2.323 267 V HA -0.083 4.037 4.120 0.000 0.000 0.244 267 V C 2.638 178.837 176.094 0.175 0.000 1.041 267 V CA 1.712 64.102 62.300 0.149 0.000 1.025 267 V CB -0.503 31.416 31.823 0.160 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.079 120.201 120.200 0.133 0.000 2.110 268 E HA -0.007 4.343 4.350 0.000 0.000 0.193 268 E C 0.442 177.112 176.600 0.117 0.000 0.988 268 E CA 0.949 57.420 56.400 0.118 0.000 0.804 268 E CB 0.095 29.878 29.700 0.138 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.484 121.121 120.570 0.113 0.000 2.689 269 I HA 0.205 4.375 4.170 0.000 0.000 0.299 269 I C -2.509 173.662 176.117 0.090 0.000 1.059 269 I CA -2.828 58.538 61.300 0.109 0.000 1.055 269 I CB 2.257 40.309 38.000 0.087 0.000 1.243 269 I HN -0.268 nan 8.210 nan 0.000 0.425 270 P HA 0.145 nan 4.420 nan 0.000 0.271 270 P C -0.100 177.228 177.300 0.047 0.000 1.216 270 P CA -0.170 62.967 63.100 0.062 0.000 0.776 270 P CB 0.882 32.614 31.700 0.053 0.000 0.881 271 A N 3.957 126.800 122.820 0.038 0.000 1.902 271 A HA -0.191 4.129 4.320 0.000 0.000 0.217 271 A C 1.837 179.434 177.584 0.022 0.000 1.181 271 A CA 1.464 53.518 52.037 0.029 0.000 0.623 271 A CB -1.067 17.945 19.000 0.021 0.000 0.818 271 A HN 0.666 nan 8.150 nan 0.000 0.443 272 E N 0.577 120.788 120.200 0.019 0.000 2.333 272 E HA -0.215 4.135 4.350 0.000 0.000 0.198 272 E C 1.423 178.033 176.600 0.016 0.000 1.007 272 E CA 1.517 57.926 56.400 0.015 0.000 0.845 272 E CB -0.264 29.443 29.700 0.012 0.000 0.766 272 E HN 0.598 nan 8.360 nan 0.000 0.507 273 K N 0.506 120.918 120.400 0.020 0.000 2.243 273 K HA 0.059 4.379 4.320 0.000 0.000 0.201 273 K C 2.114 178.722 176.600 0.012 0.000 1.051 273 K CA 0.652 56.949 56.287 0.017 0.000 0.970 273 K CB 0.165 32.679 32.500 0.025 0.000 0.755 273 K HN -0.067 nan 8.250 nan 0.000 0.465 274 V N 0.817 120.741 119.914 0.016 0.000 2.453 274 V HA -0.258 3.862 4.120 0.000 0.000 0.252 274 V C 2.044 178.143 176.094 0.009 0.000 1.068 274 V CA 1.522 63.830 62.300 0.013 0.000 1.070 274 V CB -0.492 31.341 31.823 0.018 0.000 0.664 274 V HN 0.083 nan 8.190 nan 0.000 0.461 275 V N -0.300 119.620 119.914 0.010 0.000 2.295 275 V HA -0.222 3.898 4.120 0.000 0.000 0.246 275 V C 2.402 178.500 176.094 0.006 0.000 1.049 275 V CA 1.975 64.281 62.300 0.010 0.000 1.024 275 V CB -0.498 31.332 31.823 0.012 0.000 0.648 275 V HN 0.436 nan 8.190 nan 0.000 0.447 276 V N 0.442 120.358 119.914 0.003 0.000 2.343 276 V HA -0.240 3.880 4.120 0.000 0.000 0.247 276 V C 2.723 178.812 176.094 -0.008 0.000 1.051 276 V CA 1.954 64.252 62.300 -0.003 0.000 1.036 276 V CB -1.234 30.586 31.823 -0.005 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.792 122.022 122.820 -0.010 0.000 1.933 277 A HA -0.309 4.011 4.320 0.000 0.000 0.218 277 A C 2.264 179.842 177.584 -0.010 0.000 1.175 277 A CA 2.138 54.165 52.037 -0.016 0.000 0.628 277 A CB -0.529 18.460 19.000 -0.019 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.273 119.526 119.800 -0.002 0.000 2.050 278 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 278 Q C 2.026 178.030 176.000 0.007 0.000 0.980 278 Q CA 1.926 57.730 55.803 0.003 0.000 0.840 278 Q CB -0.121 28.622 28.738 0.009 0.000 0.898 278 Q HN 0.683 nan 8.270 nan 0.000 0.424 279 K N -0.013 120.391 120.400 0.006 0.000 2.026 279 K HA -0.138 4.182 4.320 0.000 0.000 0.208 279 K C 2.059 178.659 176.600 -0.001 0.000 1.048 279 K CA 1.472 57.763 56.287 0.006 0.000 0.929 279 K CB -0.123 32.377 32.500 0.001 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.653 121.218 120.570 -0.007 0.000 2.179 280 I HA -0.276 3.894 4.170 0.000 0.000 0.242 280 I C 1.946 178.057 176.117 -0.009 0.000 1.088 280 I CA 0.935 62.228 61.300 -0.012 0.000 1.357 280 I CB -0.149 37.839 38.000 -0.019 0.000 1.051 280 I HN 0.038 nan 8.210 nan 0.000 0.409 281 L N 0.149 121.366 121.223 -0.010 0.000 2.093 281 L HA -0.158 4.182 4.340 0.000 0.000 0.208 281 L C 2.315 179.185 176.870 -0.000 0.000 1.085 281 L CA 1.762 56.596 54.840 -0.010 0.000 0.755 281 L CB -0.579 41.470 42.059 -0.016 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.597 118.979 120.570 0.010 0.000 2.252 282 I HA -0.290 3.880 4.170 0.000 0.000 0.245 282 I C 2.414 178.555 176.117 0.041 0.000 1.102 282 I CA 1.095 62.411 61.300 0.027 0.000 1.385 282 I CB -0.289 37.736 38.000 0.041 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.523 116.242 115.700 0.032 0.000 2.368 283 S HA -0.172 4.298 4.470 0.000 0.000 0.225 283 S C 1.963 176.576 174.600 0.022 0.000 1.030 283 S CA 1.274 59.494 58.200 0.033 0.000 0.999 283 S CB -0.137 63.067 63.200 0.006 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.215 120.619 120.400 0.007 0.000 2.097 284 K HA -0.051 4.269 4.320 0.000 0.000 0.206 284 K C 2.304 178.904 176.600 -0.000 0.000 1.049 284 K CA 1.231 57.517 56.287 -0.001 0.000 0.933 284 K CB -0.313 32.182 32.500 -0.009 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.875 120.177 119.300 0.003 0.000 2.446 285 C HA -0.068 4.392 4.460 0.000 0.000 0.277 285 C C 2.182 177.172 174.990 0.001 0.000 1.275 285 C CA 0.780 59.798 59.018 0.001 0.000 1.727 285 C CB -1.208 26.532 27.740 -0.000 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.518 119.230 118.700 0.020 0.000 2.120 286 N HA -0.126 4.614 4.740 0.000 0.000 0.188 286 N C 1.573 177.075 175.510 -0.014 0.000 1.024 286 N CA 1.205 54.267 53.050 0.020 0.000 0.852 286 N CB -0.128 38.430 38.487 0.119 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.269 121.182 119.914 -0.001 0.000 2.358 287 V HA -0.166 3.954 4.120 0.000 0.000 0.246 287 V C 2.175 178.251 176.094 -0.029 0.000 1.047 287 V CA 1.782 64.070 62.300 -0.019 0.000 1.035 287 V CB -0.678 31.142 31.823 -0.004 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.414 122.395 122.820 -0.019 0.000 2.168 288 A HA 0.280 4.600 4.320 0.000 0.000 0.215 288 A C 1.926 179.497 177.584 -0.021 0.000 1.152 288 A CA 1.009 53.036 52.037 -0.015 0.000 0.716 288 A CB -0.769 18.225 19.000 -0.010 0.000 0.794 288 A HN 1.286 nan 8.150 nan 0.000 0.465 289 G N -0.465 108.310 108.800 -0.041 0.000 2.273 289 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 289 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 289 G C -0.045 174.845 174.900 -0.017 0.000 1.047 289 G CA 0.783 45.858 45.100 -0.042 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.328 120.720 120.400 -0.013 0.000 2.375 290 K HA 0.524 4.844 4.320 0.000 0.000 0.249 290 K C -2.561 174.038 176.600 -0.003 0.000 0.942 290 K CA -2.252 54.033 56.287 -0.002 0.000 0.806 290 K CB 2.750 35.251 32.500 0.001 0.000 1.227 290 K HN -0.034 nan 8.250 nan 0.000 0.430 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.911 176.387 177.300 -0.003 0.000 1.204 291 P CA -0.257 62.847 63.100 0.005 0.000 0.768 291 P CB 0.865 32.578 31.700 0.021 0.000 0.842 292 V N 4.979 124.888 119.914 -0.008 0.000 2.709 292 V HA 0.512 4.632 4.120 0.000 0.000 0.308 292 V C -0.718 175.358 176.094 -0.029 0.000 1.062 292 V CA -0.958 61.331 62.300 -0.019 0.000 0.901 292 V CB 1.579 33.398 31.823 -0.007 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.192 126.727 120.570 -0.059 0.000 2.433 293 I HA 0.461 4.631 4.170 0.000 0.000 0.292 293 I C -0.322 175.757 176.117 -0.064 0.000 1.001 293 I CA -0.389 60.867 61.300 -0.074 0.000 1.119 293 I CB 1.714 39.624 38.000 -0.149 0.000 1.289 293 I HN 0.623 nan 8.210 nan 0.000 0.438 294 C N 6.320 125.595 119.300 -0.041 0.000 2.285 294 C HA 0.865 5.325 4.460 0.000 0.000 0.335 294 C C 0.395 175.366 174.990 -0.030 0.000 1.267 294 C CA -0.122 58.878 59.018 -0.029 0.000 1.762 294 C CB -0.643 27.089 27.740 -0.014 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.817 127.620 122.820 -0.029 0.000 2.401 295 A HA 0.920 5.240 4.320 0.000 0.000 0.310 295 A C -0.171 177.411 177.584 -0.004 0.000 1.075 295 A CA -0.141 51.883 52.037 -0.022 0.000 0.746 295 A CB 1.032 20.009 19.000 -0.039 0.000 1.277 295 A HN 1.335 nan 8.150 nan 0.000 0.425 296 T N 1.339 115.895 114.554 0.004 0.000 0.554 296 T HA -0.086 4.264 4.350 0.000 0.000 0.772 296 T C 0.104 174.810 174.700 0.009 0.000 0.992 296 T CA 0.487 62.595 62.100 0.013 0.000 4.069 296 T CB -1.134 67.746 68.868 0.020 0.000 2.299 296 T HN 1.487 nan 8.240 nan 0.000 0.397 297 Q N 0.092 119.897 119.800 0.009 0.000 2.452 297 Q HA -0.270 4.070 4.340 0.000 0.000 0.248 297 Q C 1.555 177.553 176.000 -0.003 0.000 0.874 297 Q CA 1.517 57.323 55.803 0.005 0.000 1.208 297 Q CB -1.077 27.669 28.738 0.013 0.000 1.569 297 Q HN 0.818 nan 8.270 nan 0.000 0.579 298 M N -0.488 119.108 119.600 -0.006 0.000 2.117 298 M HA -0.116 4.364 4.480 0.000 0.000 0.262 298 M C 1.062 177.348 176.300 -0.023 0.000 1.065 298 M CA 1.519 56.812 55.300 -0.011 0.000 1.114 298 M CB 0.168 32.763 32.600 -0.009 0.000 1.361 298 M HN 0.234 nan 8.290 nan 0.000 0.408 299 L N -0.388 120.816 121.223 -0.031 0.000 2.913 299 L HA 0.158 4.498 4.340 0.000 0.000 0.283 299 L C 1.028 177.857 176.870 -0.068 0.000 1.336 299 L CA -0.332 54.475 54.840 -0.055 0.000 0.815 299 L CB 0.465 42.489 42.059 -0.058 0.000 1.188 299 L HN 0.085 nan 8.230 nan 0.000 0.551 300 E N 0.943 121.115 120.200 -0.048 0.000 2.118 300 E HA -0.229 4.121 4.350 0.000 0.000 0.195 300 E C 2.088 178.634 176.600 -0.090 0.000 0.992 300 E CA 2.005 58.373 56.400 -0.054 0.000 0.804 300 E CB 0.277 29.981 29.700 0.005 0.000 0.741 300 E HN 0.539 nan 8.360 nan 0.000 0.458 301 S N -0.543 115.142 115.700 -0.025 0.000 2.474 301 S HA -0.083 4.387 4.470 0.000 0.000 0.235 301 S C 1.821 176.394 174.600 -0.045 0.000 0.997 301 S CA 0.813 59.046 58.200 0.056 0.000 0.949 301 S CB -0.178 63.062 63.200 0.068 0.000 0.766 301 S HN 0.285 nan 8.310 nan 0.000 0.517 302 M N 1.474 120.995 119.600 -0.131 0.000 2.618 302 M HA 0.051 4.531 4.480 0.000 0.000 0.240 302 M C 1.384 177.606 176.300 -0.130 0.000 1.123 302 M CA 0.516 55.747 55.300 -0.115 0.000 1.060 302 M CB -0.476 32.047 32.600 -0.128 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.273 114.035 114.554 -0.411 0.000 2.833 303 T HA -0.142 4.208 4.350 0.000 0.000 0.269 303 T C 0.841 175.212 174.700 -0.549 0.000 1.054 303 T CA 1.410 63.136 62.100 -0.623 0.000 1.135 303 T CB -0.161 68.069 68.868 -1.063 0.000 0.869 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.039 120.411 120.300 0.121 0.000 2.432 304 Y HA 0.448 4.998 4.550 0.000 0.000 0.252 304 Y C 0.622 176.684 175.900 0.270 0.000 1.097 304 Y CA -1.218 56.971 58.100 0.149 0.000 1.250 304 Y CB -0.113 38.389 38.460 0.070 0.000 1.245 304 Y HN 0.081 nan 8.280 nan 0.000 0.522 305 N N 2.612 121.479 118.700 0.277 0.000 2.292 305 N HA 0.217 4.957 4.740 0.000 0.000 0.303 305 N C -2.261 173.036 175.510 -0.354 0.000 1.140 305 N CA -2.043 51.053 53.050 0.076 0.000 0.788 305 N CB 2.101 40.604 38.487 0.028 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.069 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.817 177.300 -0.393 0.000 1.150 306 P CA 1.257 63.858 63.100 -0.832 0.000 0.800 306 P CB 0.559 31.935 31.700 -0.540 0.000 0.787 307 R N -0.219 120.106 120.500 -0.292 0.000 2.744 307 R HA 0.484 4.824 4.340 0.000 0.000 0.279 307 R C -2.540 173.570 176.300 -0.317 0.000 0.977 307 R CA -2.208 53.706 56.100 -0.311 0.000 0.906 307 R CB 2.060 32.267 30.300 -0.155 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.496 176.701 177.300 -0.172 0.000 1.258 308 P CA -0.453 62.464 63.100 -0.305 0.000 0.811 308 P CB 0.915 32.372 31.700 -0.404 0.000 1.063 309 T N -0.508 113.983 114.554 -0.105 0.000 2.813 309 T HA 0.155 4.505 4.350 0.000 0.000 0.297 309 T C 1.504 176.175 174.700 -0.049 0.000 1.036 309 T CA -0.532 61.532 62.100 -0.059 0.000 1.044 309 T CB 0.434 69.283 68.868 -0.032 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.497 121.980 120.500 -0.027 0.000 2.081 310 R HA -0.003 4.337 4.340 0.000 0.000 0.235 310 R C 2.721 179.016 176.300 -0.008 0.000 1.131 310 R CA 1.588 57.680 56.100 -0.013 0.000 0.960 310 R CB -1.853 28.444 30.300 -0.004 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.337 124.152 122.820 -0.008 0.000 1.933 311 A HA -0.177 4.143 4.320 0.000 0.000 0.218 311 A C 2.078 179.657 177.584 -0.008 0.000 1.175 311 A CA 1.486 53.521 52.037 -0.003 0.000 0.628 311 A CB -0.319 18.680 19.000 -0.002 0.000 0.814 311 A HN 0.379 nan 8.150 nan 0.000 0.444 312 E N -0.541 119.647 120.200 -0.021 0.000 2.047 312 E HA -0.110 4.240 4.350 0.000 0.000 0.191 312 E C 1.986 178.569 176.600 -0.027 0.000 0.987 312 E CA 1.248 57.631 56.400 -0.030 0.000 0.799 312 E CB -0.236 29.433 29.700 -0.052 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.911 120.809 119.914 -0.026 0.000 2.295 313 V HA -0.280 3.840 4.120 0.000 0.000 0.246 313 V C 2.458 178.550 176.094 -0.003 0.000 1.049 313 V CA 1.971 64.267 62.300 -0.006 0.000 1.024 313 V CB -0.533 31.298 31.823 0.012 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.077 115.627 115.700 0.005 0.000 2.383 314 S HA -0.289 4.181 4.470 0.000 0.000 0.229 314 S C 1.868 176.473 174.600 0.008 0.000 1.030 314 S CA 2.187 60.399 58.200 0.019 0.000 1.002 314 S CB -0.493 62.725 63.200 0.031 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.377 120.777 120.400 -0.000 0.000 2.097 315 D HA -0.083 4.557 4.640 0.000 0.000 0.195 315 D C 1.901 178.185 176.300 -0.026 0.000 0.989 315 D CA 1.513 55.510 54.000 -0.005 0.000 0.827 315 D CB -0.330 40.468 40.800 -0.005 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.737 120.629 119.914 -0.036 0.000 2.343 316 V HA -0.197 3.923 4.120 0.000 0.000 0.247 316 V C 2.574 178.598 176.094 -0.117 0.000 1.051 316 V CA 1.724 63.992 62.300 -0.054 0.000 1.036 316 V CB -0.988 30.814 31.823 -0.034 0.000 0.654 316 V HN 0.322 nan 8.190 nan 0.000 0.451 317 A N 0.546 123.274 122.820 -0.155 0.000 1.877 317 A HA -0.222 4.098 4.320 0.000 0.000 0.216 317 A C 2.101 179.370 177.584 -0.525 0.000 1.186 317 A CA 1.967 53.790 52.037 -0.356 0.000 0.620 317 A CB -0.675 18.167 19.000 -0.263 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.422 119.028 118.700 -0.157 0.000 2.223 318 N HA -0.114 4.626 4.740 0.000 0.000 0.185 318 N C 1.880 177.406 175.510 0.026 0.000 1.016 318 N CA 1.360 54.444 53.050 0.056 0.000 0.863 318 N CB -0.445 38.120 38.487 0.130 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.926 123.727 122.820 -0.032 0.000 1.933 319 A HA -0.079 4.241 4.320 0.000 0.000 0.218 319 A C 2.526 180.107 177.584 -0.005 0.000 1.175 319 A CA 1.191 53.223 52.037 -0.008 0.000 0.628 319 A CB -0.671 18.318 19.000 -0.019 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.977 118.885 119.914 -0.087 0.000 2.343 320 V HA -0.222 3.898 4.120 0.000 0.000 0.247 320 V C 2.310 178.451 176.094 0.078 0.000 1.051 320 V CA 1.901 64.162 62.300 -0.066 0.000 1.036 320 V CB -1.065 30.644 31.823 -0.191 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.912 120.910 119.950 0.081 0.000 2.171 321 F HA -0.115 4.412 4.527 0.000 0.000 0.300 321 F C 2.232 178.076 175.800 0.072 0.000 1.090 321 F CA 1.067 59.115 58.000 0.080 0.000 1.293 321 F CB -1.396 37.630 39.000 0.043 0.000 1.013 321 F HN 0.253 nan 8.300 nan 0.000 0.486 322 N N -0.722 118.117 118.700 0.231 0.000 2.289 322 N HA -0.033 4.707 4.740 0.000 0.000 0.184 322 N C 1.449 177.067 175.510 0.181 0.000 1.016 322 N CA 0.810 53.945 53.050 0.142 0.000 0.872 322 N CB -0.165 38.378 38.487 0.093 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.149 108.807 108.800 0.261 0.000 2.154 323 G HA2 -0.173 3.787 3.960 0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 0.000 0.000 0.186 323 G C -0.003 174.990 174.900 0.155 0.000 1.000 323 G CA -0.069 45.242 45.100 0.350 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.058 122.933 122.820 0.092 0.000 2.477 324 A HA 0.564 4.884 4.320 0.000 0.000 0.246 324 A C 1.085 178.679 177.584 0.016 0.000 1.078 324 A CA 1.044 53.105 52.037 0.039 0.000 0.770 324 A CB 0.219 19.231 19.000 0.021 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.349 120.752 120.400 0.005 0.000 2.117 325 D HA -0.021 4.619 4.640 0.000 0.000 0.197 325 D C 0.130 176.434 176.300 0.007 0.000 0.987 325 D CA 1.621 55.621 54.000 0.001 0.000 0.829 325 D CB -0.007 40.795 40.800 0.003 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.039 119.263 119.300 0.003 0.000 2.712 326 C HA 0.688 5.148 4.460 0.000 0.000 0.308 326 C C -0.192 174.796 174.990 -0.004 0.000 1.201 326 C CA -1.223 57.799 59.018 0.006 0.000 1.554 326 C CB 1.479 29.227 27.740 0.013 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.689 120.604 119.914 0.002 0.000 2.919 327 V HA 0.834 4.954 4.120 0.000 0.000 0.316 327 V C -0.574 175.526 176.094 0.010 0.000 1.077 327 V CA -0.690 61.609 62.300 -0.002 0.000 0.977 327 V CB 1.774 33.593 31.823 -0.006 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.858 122.463 119.600 0.008 0.000 2.518 328 M HA 0.744 5.224 4.480 0.000 0.000 0.300 328 M C -2.121 174.195 176.300 0.027 0.000 1.175 328 M CA -0.628 54.687 55.300 0.024 0.000 0.890 328 M CB 2.247 34.853 32.600 0.010 0.000 1.710 328 M HN 0.744 nan 8.290 nan 0.000 0.453 329 L N 2.437 123.685 121.223 0.042 0.000 2.362 329 L HA 0.550 4.890 4.340 0.000 0.000 0.275 329 L C -0.198 176.700 176.870 0.046 0.000 0.998 329 L CA -0.284 54.577 54.840 0.035 0.000 0.820 329 L CB 2.186 44.264 42.059 0.033 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.062 116.781 115.700 0.032 0.000 3.026 330 S HA 0.152 4.622 4.470 0.000 0.000 0.169 330 S C 1.570 176.182 174.600 0.021 0.000 0.680 330 S CA 0.470 58.696 58.200 0.042 0.000 0.826 330 S CB -0.093 63.133 63.200 0.043 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.239 110.038 108.800 -0.003 0.000 2.422 331 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 331 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 331 G C 1.037 175.903 174.900 -0.056 0.000 1.140 331 G CA 0.877 45.959 45.100 -0.031 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.247 120.410 120.200 -0.061 0.000 2.160 332 E HA -0.095 4.255 4.350 0.000 0.000 0.195 332 E C 2.715 179.297 176.600 -0.031 0.000 0.991 332 E CA 1.750 58.106 56.400 -0.075 0.000 0.810 332 E CB -0.229 29.437 29.700 -0.057 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -2.843 111.708 114.554 -0.004 0.000 3.023 333 T HA 0.357 4.707 4.350 0.000 0.000 0.249 333 T C 1.973 176.684 174.700 0.018 0.000 1.050 333 T CA 0.267 62.376 62.100 0.015 0.000 1.088 333 T CB 0.120 69.009 68.868 0.036 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.315 126.144 122.820 0.014 0.000 1.873 334 A HA 0.044 4.364 4.320 0.000 0.000 0.215 334 A C 2.187 179.767 177.584 -0.005 0.000 1.186 334 A CA 1.546 53.592 52.037 0.016 0.000 0.616 334 A CB -0.340 18.663 19.000 0.006 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.270 119.113 120.400 -0.028 0.000 2.483 335 K HA 0.308 4.628 4.320 0.000 0.000 0.206 335 K C 0.680 177.256 176.600 -0.041 0.000 1.086 335 K CA 0.243 56.511 56.287 -0.032 0.000 1.052 335 K CB 0.154 32.632 32.500 -0.037 0.000 0.904 335 K HN 0.248 nan 8.250 nan 0.000 0.557 336 G N 1.501 110.266 108.800 -0.059 0.000 2.606 336 G HA2 0.073 4.033 3.960 0.000 0.000 0.252 336 G HA3 0.073 4.033 3.960 0.000 0.000 0.252 336 G C 0.169 175.008 174.900 -0.101 0.000 1.206 336 G CA -0.539 44.508 45.100 -0.088 0.000 0.861 336 G HN 0.063 nan 8.290 nan 0.000 0.561 337 K N -0.416 119.887 120.400 -0.162 0.000 2.097 337 K HA -0.056 4.264 4.320 0.000 0.000 0.205 337 K C -0.149 176.127 176.600 -0.541 0.000 1.050 337 K CA 1.222 57.266 56.287 -0.404 0.000 0.938 337 K CB -0.020 32.115 32.500 -0.609 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.476 119.813 120.300 -0.018 0.000 2.562 338 Y HA 0.212 4.762 4.550 0.000 0.000 0.363 338 Y C -2.113 173.786 175.900 -0.001 0.000 0.991 338 Y CA -2.166 55.932 58.100 -0.002 0.000 1.121 338 Y CB 1.042 39.504 38.460 0.003 0.000 1.159 338 Y HN 0.035 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.469 177.300 0.079 0.000 1.157 339 P CA 1.553 64.692 63.100 0.065 0.000 0.863 339 P CB 0.508 32.229 31.700 0.035 0.000 0.787 340 N N -0.139 118.611 118.700 0.083 0.000 2.120 340 N HA -0.148 4.592 4.740 0.000 0.000 0.188 340 N C 1.620 177.186 175.510 0.094 0.000 1.024 340 N CA 1.294 54.391 53.050 0.077 0.000 0.852 340 N CB -0.672 37.855 38.487 0.067 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.695 120.973 120.200 0.129 0.000 2.110 341 E HA -0.074 4.276 4.350 0.000 0.000 0.193 341 E C 1.994 178.693 176.600 0.164 0.000 0.988 341 E CA 0.306 56.791 56.400 0.141 0.000 0.804 341 E CB -0.421 29.365 29.700 0.143 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.006 119.998 119.914 0.130 0.000 2.343 342 V HA -0.218 3.902 4.120 0.000 0.000 0.247 342 V C 2.001 178.159 176.094 0.107 0.000 1.051 342 V CA 1.417 63.776 62.300 0.099 0.000 1.036 342 V CB -0.096 31.756 31.823 0.047 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.322 119.643 119.914 0.086 0.000 2.343 343 V HA -0.315 3.805 4.120 0.000 0.000 0.247 343 V C 2.448 178.583 176.094 0.069 0.000 1.051 343 V CA 2.468 64.810 62.300 0.070 0.000 1.036 343 V CB -0.710 31.148 31.823 0.058 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.547 118.294 119.800 0.069 0.000 2.124 344 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 344 Q C 2.181 178.187 176.000 0.009 0.000 0.977 344 Q CA 2.026 57.845 55.803 0.027 0.000 0.850 344 Q CB -0.230 28.512 28.738 0.006 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.127 120.420 120.300 -0.011 0.000 2.181 345 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 345 Y C 2.266 178.153 175.900 -0.023 0.000 1.146 345 Y CA 1.541 59.628 58.100 -0.021 0.000 1.164 345 Y CB -0.044 38.399 38.460 -0.029 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.022 118.671 119.600 0.155 0.000 2.117 346 M HA -0.198 4.282 4.480 0.000 0.000 0.262 346 M C 2.286 178.607 176.300 0.035 0.000 1.065 346 M CA 1.850 57.197 55.300 0.078 0.000 1.114 346 M CB -0.146 32.486 32.600 0.053 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.292 123.127 122.820 0.025 0.000 1.902 347 A HA -0.220 4.100 4.320 0.000 0.000 0.217 347 A C 2.138 179.710 177.584 -0.020 0.000 1.181 347 A CA 1.925 53.963 52.037 0.002 0.000 0.623 347 A CB -0.773 18.231 19.000 0.007 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.216 120.262 120.500 -0.037 0.000 2.081 348 R HA -0.073 4.267 4.340 0.000 0.000 0.235 348 R C 1.894 178.166 176.300 -0.047 0.000 1.131 348 R CA 1.761 57.821 56.100 -0.066 0.000 0.960 348 R CB -0.407 29.807 30.300 -0.143 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.195 120.755 120.570 -0.016 0.000 2.286 349 I HA -0.340 3.830 4.170 0.000 0.000 0.248 349 I C 2.458 178.539 176.117 -0.060 0.000 1.115 349 I CA 0.922 62.211 61.300 -0.018 0.000 1.392 349 I CB -0.273 37.736 38.000 0.014 0.000 1.065 349 I HN 0.323 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.365 119.300 -0.056 0.000 2.429 350 C HA -0.130 4.330 4.460 0.000 0.000 0.277 350 C C 2.682 177.624 174.990 -0.080 0.000 1.262 350 C CA 0.372 59.344 59.018 -0.077 0.000 1.733 350 C CB -0.827 26.882 27.740 -0.051 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.284 122.467 121.223 -0.066 0.000 2.056 351 L HA -0.077 4.263 4.340 0.000 0.000 0.207 351 L C 2.474 179.312 176.870 -0.054 0.000 1.078 351 L CA 1.988 56.785 54.840 -0.072 0.000 0.749 351 L CB -1.087 40.936 42.059 -0.059 0.000 0.901 351 L HN 0.306 nan 8.230 nan 0.000 0.433 352 E N -0.345 119.829 120.200 -0.043 0.000 2.077 352 E HA -0.160 4.190 4.350 0.000 0.000 0.193 352 E C 2.140 178.747 176.600 0.011 0.000 0.989 352 E CA 1.502 57.892 56.400 -0.017 0.000 0.800 352 E CB -0.284 29.404 29.700 -0.020 0.000 0.746 352 E HN 0.437 nan 8.360 nan 0.000 0.452 353 A N 0.460 123.252 122.820 -0.048 0.000 1.972 353 A HA -0.228 4.092 4.320 0.000 0.000 0.219 353 A C 2.211 179.848 177.584 0.089 0.000 1.169 353 A CA 1.681 53.668 52.037 -0.084 0.000 0.635 353 A CB -0.642 18.058 19.000 -0.500 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.135 119.675 119.800 0.016 0.000 2.124 354 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 354 Q C 2.173 178.222 176.000 0.080 0.000 0.977 354 Q CA 1.699 57.521 55.803 0.032 0.000 0.850 354 Q CB -0.106 28.585 28.738 -0.078 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.367 116.111 115.700 0.073 0.000 2.368 355 S HA -0.138 4.332 4.470 0.000 0.000 0.225 355 S C 1.920 176.618 174.600 0.162 0.000 1.030 355 S CA 1.048 59.305 58.200 0.095 0.000 0.999 355 S CB -0.252 62.990 63.200 0.069 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.579 123.533 122.820 0.222 0.000 2.121 356 A HA 0.166 4.486 4.320 0.000 0.000 0.218 356 A C 0.878 178.663 177.584 0.335 0.000 1.154 356 A CA 0.333 52.535 52.037 0.274 0.000 0.679 356 A CB -0.394 18.801 19.000 0.325 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.799 122.228 121.223 0.344 0.000 2.455 357 L HA 0.155 4.495 4.340 0.000 0.000 0.272 357 L C 0.074 177.089 176.870 0.241 0.000 1.174 357 L CA -0.016 55.016 54.840 0.319 0.000 0.869 357 L CB 0.198 42.451 42.059 0.323 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.094 121.871 118.700 0.128 0.000 2.602 358 N HA 0.072 4.812 4.740 0.000 0.000 0.238 358 N C 0.605 176.243 175.510 0.213 0.000 1.084 358 N CA 0.003 53.086 53.050 0.055 0.000 0.952 358 N CB 0.597 38.911 38.487 -0.287 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.206 121.582 120.200 0.294 0.000 2.153 359 E HA -0.197 4.153 4.350 0.000 0.000 0.194 359 E C 0.841 177.665 176.600 0.374 0.000 0.988 359 E CA 1.102 57.719 56.400 0.362 0.000 0.811 359 E CB -0.064 29.857 29.700 0.368 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.354 120.727 120.300 0.121 0.000 2.163 360 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 360 Y C 2.061 177.959 175.900 -0.004 0.000 1.136 360 Y CA 1.110 59.117 58.100 -0.155 0.000 1.147 360 Y CB -0.285 38.030 38.460 -0.242 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.233 119.684 119.914 0.005 0.000 2.343 361 V HA -0.309 3.811 4.120 0.000 0.000 0.247 361 V C 2.237 178.307 176.094 -0.040 0.000 1.051 361 V CA 2.100 64.344 62.300 -0.095 0.000 1.036 361 V CB -0.900 30.869 31.823 -0.089 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.506 119.416 119.950 -0.046 0.000 2.126 362 F HA -0.271 4.256 4.527 0.000 0.000 0.299 362 F C 2.216 178.037 175.800 0.035 0.000 1.096 362 F CA 1.911 59.913 58.000 0.002 0.000 1.255 362 F CB -0.176 38.862 39.000 0.063 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.538 121.560 119.950 0.120 0.000 2.102 363 F HA -0.242 4.285 4.527 0.000 0.000 0.298 363 F C 2.163 177.958 175.800 -0.008 0.000 1.105 363 F CA 1.778 59.812 58.000 0.056 0.000 1.239 363 F CB -1.072 37.917 39.000 -0.018 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.333 118.733 118.700 -0.499 0.000 2.166 364 N HA -0.145 4.595 4.740 0.000 0.000 0.186 364 N C 2.022 177.364 175.510 -0.280 0.000 1.019 364 N CA 1.576 54.293 53.050 -0.555 0.000 0.856 364 N CB -0.621 37.557 38.487 -0.514 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.204 116.808 115.700 -0.160 0.000 2.368 365 S HA -0.005 4.465 4.470 0.000 0.000 0.225 365 S C 2.139 176.706 174.600 -0.054 0.000 1.030 365 S CA 0.598 58.737 58.200 -0.102 0.000 0.999 365 S CB -0.151 62.987 63.200 -0.104 0.000 0.844 365 S HN 0.228 nan 8.310 nan 0.000 0.459 366 I N 1.523 122.096 120.570 0.005 0.000 2.226 366 I HA -0.190 3.980 4.170 0.000 0.000 0.245 366 I C 2.475 178.592 176.117 0.001 0.000 1.100 366 I CA 1.193 62.497 61.300 0.008 0.000 1.374 366 I CB -0.164 37.836 38.000 0.000 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.113 121.515 120.400 0.003 0.000 2.057 367 K HA -0.197 4.123 4.320 0.000 0.000 0.207 367 K C 2.017 178.602 176.600 -0.025 0.000 1.049 367 K CA 1.316 57.625 56.287 0.038 0.000 0.931 367 K CB 0.070 32.435 32.500 -0.225 0.000 0.714 367 K HN 0.149 nan 8.250 nan 0.000 0.440 368 K N 0.483 120.838 120.400 -0.076 0.000 2.209 368 K HA -0.124 4.196 4.320 0.000 0.000 0.204 368 K C 1.932 178.514 176.600 -0.029 0.000 1.048 368 K CA 0.980 57.230 56.287 -0.062 0.000 0.940 368 K CB -0.086 32.369 32.500 -0.076 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.307 122.521 121.223 -0.015 0.000 2.554 369 L HA -0.031 4.309 4.340 0.000 0.000 0.226 369 L C 0.590 177.477 176.870 0.028 0.000 1.137 369 L CA 0.178 55.019 54.840 0.001 0.000 0.863 369 L CB -0.036 42.020 42.059 -0.006 0.000 0.985 369 L HN 0.066 nan 8.230 nan 0.000 0.451 370 Q N -0.138 119.689 119.800 0.045 0.000 2.293 370 Q HA 0.099 4.439 4.340 0.000 0.000 0.251 370 Q C -0.410 175.639 176.000 0.081 0.000 0.930 370 Q CA -0.212 55.639 55.803 0.081 0.000 0.893 370 Q CB 0.791 29.599 28.738 0.117 0.000 1.215 370 Q HN 0.166 nan 8.270 nan 0.000 0.425 371 H N 1.448 120.524 119.070 0.011 0.000 2.848 371 H HA 0.208 4.764 4.556 0.000 0.000 0.341 371 H C -0.932 174.398 175.328 0.003 0.000 1.060 371 H CA 0.024 56.074 56.048 0.003 0.000 1.444 371 H CB 0.349 30.111 29.762 0.000 0.000 1.446 371 H HN 0.307 nan 8.280 nan 0.000 0.583 372 I N 7.792 127.981 120.570 -0.636 0.000 2.436 372 I HA 0.259 4.429 4.170 0.000 0.000 0.289 372 I C -1.828 173.945 176.117 -0.573 0.000 1.010 372 I CA -2.743 58.285 61.300 -0.453 0.000 1.098 372 I CB 1.183 39.054 38.000 -0.216 0.000 1.266 372 I HN 0.752 nan 8.210 nan 0.000 0.434 373 P HA 0.488 nan 4.420 nan 0.000 0.297 373 P C -0.290 176.963 177.300 -0.078 0.000 1.303 373 P CA -0.278 62.723 63.100 -0.166 0.000 0.753 373 P CB 1.194 32.854 31.700 -0.066 0.000 1.281 374 M N -1.369 118.240 119.600 0.016 0.000 2.599 374 M HA 0.230 4.710 4.480 0.000 0.000 0.173 374 M C 0.210 176.534 176.300 0.040 0.000 2.093 374 M CA -0.121 55.236 55.300 0.094 0.000 1.278 374 M CB -0.040 32.612 32.600 0.086 0.000 1.354 374 M HN 0.441 nan 8.290 nan 0.000 0.619 375 S N -0.207 115.496 115.700 0.006 0.000 2.535 375 S HA 0.724 5.194 4.470 0.000 0.000 0.272 375 S C 0.131 174.699 174.600 -0.053 0.000 1.149 375 S CA -0.289 57.885 58.200 -0.044 0.000 0.888 375 S CB 1.758 64.922 63.200 -0.060 0.000 1.110 375 S HN 0.493 nan 8.310 nan 0.000 0.463 376 A N 2.369 125.135 122.820 -0.091 0.000 1.892 376 A HA -0.159 4.161 4.320 0.000 0.000 0.218 376 A C 1.870 179.462 177.584 0.014 0.000 1.188 376 A CA 2.330 54.346 52.037 -0.035 0.000 0.631 376 A CB -1.256 17.738 19.000 -0.011 0.000 0.822 376 A HN 1.022 nan 8.150 nan 0.000 0.447 377 D N -0.257 120.136 120.400 -0.010 0.000 2.144 377 D HA -0.219 4.421 4.640 0.000 0.000 0.199 377 D C 1.710 178.037 176.300 0.045 0.000 0.984 377 D CA 1.501 55.551 54.000 0.083 0.000 0.834 377 D CB -0.771 40.108 40.800 0.131 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.917 121.133 120.200 0.026 0.000 2.077 378 E HA -0.104 4.246 4.350 0.000 0.000 0.193 378 E C 2.143 178.730 176.600 -0.022 0.000 0.989 378 E CA 1.266 57.695 56.400 0.049 0.000 0.800 378 E CB -0.174 29.577 29.700 0.085 0.000 0.746 378 E HN 0.292 nan 8.360 nan 0.000 0.452 379 A N 0.236 123.039 122.820 -0.028 0.000 1.933 379 A HA -0.129 4.191 4.320 0.000 0.000 0.218 379 A C 2.401 179.945 177.584 -0.068 0.000 1.175 379 A CA 1.350 53.352 52.037 -0.058 0.000 0.628 379 A CB -0.624 18.355 19.000 -0.034 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.814 119.079 119.914 -0.034 0.000 2.295 380 V HA -0.320 3.800 4.120 0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.060 0.000 1.049 380 V CA 2.155 64.434 62.300 -0.034 0.000 1.024 380 V CB -0.879 30.944 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.456 118.810 119.300 -0.057 0.000 2.446 381 C HA -0.125 4.335 4.460 0.000 0.000 0.277 381 C C 3.283 178.159 174.990 -0.190 0.000 1.275 381 C CA 1.431 60.408 59.018 -0.067 0.000 1.727 381 C CB -0.981 26.776 27.740 0.028 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.589 117.040 115.700 -0.416 0.000 2.356 382 S HA -0.174 4.296 4.470 0.000 0.000 0.223 382 S C 2.084 176.623 174.600 -0.101 0.000 1.032 382 S CA 2.437 60.297 58.200 -0.568 0.000 1.005 382 S CB -0.664 62.066 63.200 -0.784 0.000 0.867 382 S HN 0.723 nan 8.310 nan 0.000 0.449 383 S N 1.672 117.325 115.700 -0.079 0.000 2.399 383 S HA 0.084 4.554 4.470 0.000 0.000 0.231 383 S C 2.114 176.703 174.600 -0.018 0.000 1.022 383 S CA 1.201 59.400 58.200 -0.003 0.000 0.983 383 S CB -0.986 62.201 63.200 -0.021 0.000 0.803 383 S HN 0.828 nan 8.310 nan 0.000 0.480 384 A N 1.249 124.033 122.820 -0.061 0.000 1.933 384 A HA 0.079 4.399 4.320 0.000 0.000 0.218 384 A C 2.407 179.934 177.584 -0.095 0.000 1.175 384 A CA 1.628 53.621 52.037 -0.073 0.000 0.628 384 A CB -1.083 17.871 19.000 -0.078 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.229 121.064 119.914 -0.132 0.000 2.407 385 V HA -0.269 3.851 4.120 0.000 0.000 0.248 385 V C 2.474 178.430 176.094 -0.230 0.000 1.055 385 V CA 2.067 64.218 62.300 -0.248 0.000 1.049 385 V CB -0.991 30.609 31.823 -0.372 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.016 118.673 118.700 -0.071 0.000 2.166 386 N HA -0.177 4.563 4.740 0.000 0.000 0.186 386 N C 1.945 177.534 175.510 0.133 0.000 1.019 386 N CA 1.713 54.877 53.050 0.190 0.000 0.856 386 N CB 0.036 38.726 38.487 0.338 0.000 0.993 386 N HN 0.426 nan 8.380 nan 0.000 0.426 387 S N 0.053 115.770 115.700 0.029 0.000 2.382 387 S HA -0.063 4.407 4.470 0.000 0.000 0.228 387 S C 2.063 176.637 174.600 -0.042 0.000 1.027 387 S CA 0.768 58.957 58.200 -0.017 0.000 0.991 387 S CB -0.108 63.055 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.387 120.246 119.914 -0.091 0.000 2.295 388 V HA -0.187 3.933 4.120 0.000 0.000 0.246 388 V C 1.884 177.891 176.094 -0.145 0.000 1.049 388 V CA 1.673 63.877 62.300 -0.160 0.000 1.024 388 V CB -0.835 30.813 31.823 -0.292 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.598 120.888 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 389 Y C 2.577 178.492 175.900 0.026 0.000 1.146 389 Y CA 1.693 59.814 58.100 0.035 0.000 1.164 389 Y CB -0.367 38.188 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.762 119.540 120.200 0.169 0.000 2.110 390 E HA -0.166 4.184 4.350 0.000 0.000 0.193 390 E C 1.984 178.614 176.600 0.050 0.000 0.988 390 E CA 1.831 58.288 56.400 0.095 0.000 0.804 390 E CB -0.117 29.626 29.700 0.072 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.282 112.286 114.554 0.023 0.000 3.081 391 T HA 0.140 4.490 4.350 0.000 0.000 0.250 391 T C 0.561 175.346 174.700 0.142 0.000 1.100 391 T CA -0.098 62.030 62.100 0.047 0.000 1.038 391 T CB 0.041 68.847 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.951 121.399 120.400 0.080 0.000 3.096 392 K HA -0.108 4.212 4.320 0.000 0.000 0.266 392 K C 0.177 176.818 176.600 0.069 0.000 1.043 392 K CA 0.037 56.360 56.287 0.059 0.000 0.758 392 K CB -2.039 30.502 32.500 0.068 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.169 124.021 122.820 0.053 0.000 2.477 393 A HA 0.067 4.387 4.320 0.000 0.000 0.246 393 A C 1.025 178.601 177.584 -0.013 0.000 1.078 393 A CA 0.129 52.205 52.037 0.064 0.000 0.770 393 A CB 0.324 19.345 19.000 0.034 0.000 1.011 393 A HN 0.334 nan 8.150 nan 0.000 0.494 394 K N 0.793 121.195 120.400 0.004 0.000 2.374 394 K HA 0.381 4.701 4.320 0.000 0.000 0.196 394 K C 0.296 176.859 176.600 -0.062 0.000 1.023 394 K CA 0.937 57.208 56.287 -0.026 0.000 1.103 394 K CB 0.277 32.782 32.500 0.007 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.881 123.671 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.060 4.320 0.000 0.000 0.290 395 A C -1.731 175.824 177.584 -0.049 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.063 0.000 0.674 395 A CB 1.525 20.542 19.000 0.027 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.758 120.327 119.600 -0.051 0.000 2.446 396 M HA 0.604 5.084 4.480 0.000 0.000 0.294 396 M C -1.854 174.443 176.300 -0.005 0.000 1.158 396 M CA -0.590 54.685 55.300 -0.040 0.000 0.899 396 M CB 2.458 35.013 32.600 -0.075 0.000 1.687 396 M HN 0.514 nan 8.290 nan 0.000 0.455 397 V N 3.909 123.827 119.914 0.007 0.000 2.588 397 V HA 0.728 4.848 4.120 0.000 0.000 0.304 397 V C -0.945 175.163 176.094 0.022 0.000 1.042 397 V CA -0.726 61.588 62.300 0.024 0.000 0.877 397 V CB 1.965 33.814 31.823 0.044 0.000 0.996 397 V HN 0.673 nan 8.190 nan 0.000 0.425 398 V N 4.023 123.948 119.914 0.018 0.000 2.823 398 V HA 0.616 4.736 4.120 0.000 0.000 0.312 398 V C -0.873 175.235 176.094 0.024 0.000 1.072 398 V CA -0.987 61.330 62.300 0.028 0.000 0.937 398 V CB 1.978 33.814 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.890 124.137 121.223 0.040 0.000 2.257 399 L HA 0.698 5.038 4.340 0.000 0.000 0.290 399 L C 0.314 177.196 176.870 0.021 0.000 1.044 399 L CA 0.608 55.454 54.840 0.010 0.000 0.810 399 L CB 1.117 43.173 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.616 118.327 115.700 0.017 0.000 2.614 400 S HA 0.490 4.960 4.470 0.000 0.000 0.288 400 S C 0.442 175.064 174.600 0.037 0.000 1.137 400 S CA -0.705 57.513 58.200 0.031 0.000 0.992 400 S CB 0.710 63.931 63.200 0.036 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.245 120.969 118.700 0.041 0.000 2.349 401 N HA -0.050 4.690 4.740 0.000 0.000 0.180 401 N C 1.906 177.448 175.510 0.054 0.000 1.024 401 N CA 1.578 54.661 53.050 0.054 0.000 0.869 401 N CB -0.719 37.797 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.067 112.514 114.554 0.045 0.000 2.995 402 T HA 0.136 4.486 4.350 0.000 0.000 0.269 402 T C 1.555 176.278 174.700 0.039 0.000 1.091 402 T CA 1.495 63.619 62.100 0.040 0.000 1.128 402 T CB -0.148 68.743 68.868 0.038 0.000 0.891 402 T HN 0.370 nan 8.240 nan 0.000 0.492 403 G N 1.197 110.022 108.800 0.041 0.000 2.195 403 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 403 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 403 G C 0.962 175.886 174.900 0.039 0.000 0.984 403 G CA 0.568 45.691 45.100 0.038 0.000 0.633 403 G HN 0.594 nan 8.290 nan 0.000 0.525 404 R N 0.772 121.297 120.500 0.042 0.000 2.080 404 R HA -0.037 4.303 4.340 0.000 0.000 0.236 404 R C 2.790 179.122 176.300 0.053 0.000 1.137 404 R CA 2.237 58.364 56.100 0.045 0.000 0.943 404 R CB -0.428 29.901 30.300 0.048 0.000 0.846 404 R HN 0.413 nan 8.270 nan 0.000 0.431 405 S N 0.170 115.904 115.700 0.057 0.000 2.383 405 S HA -0.170 4.300 4.470 0.000 0.000 0.229 405 S C 1.918 176.552 174.600 0.055 0.000 1.030 405 S CA 1.229 59.466 58.200 0.062 0.000 1.002 405 S CB -0.198 63.038 63.200 0.060 0.000 0.829 405 S HN 0.551 nan 8.310 nan 0.000 0.467 406 A N 1.772 124.619 122.820 0.045 0.000 1.902 406 A HA -0.099 4.221 4.320 0.000 0.000 0.217 406 A C 2.147 179.755 177.584 0.041 0.000 1.181 406 A CA 1.240 53.300 52.037 0.038 0.000 0.623 406 A CB -0.436 18.582 19.000 0.029 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.310 119.215 120.500 0.041 0.000 2.096 407 R HA -0.084 4.256 4.340 0.000 0.000 0.235 407 R C 2.044 178.374 176.300 0.049 0.000 1.127 407 R CA 1.309 57.430 56.100 0.035 0.000 0.968 407 R CB -0.503 29.815 30.300 0.029 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.540 121.807 121.223 0.074 0.000 2.046 408 L HA -0.154 4.186 4.340 0.000 0.000 0.208 408 L C 2.097 179.088 176.870 0.203 0.000 1.077 408 L CA 1.521 56.437 54.840 0.126 0.000 0.747 408 L CB -0.248 41.884 42.059 0.122 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.475 119.526 119.914 0.145 0.000 2.358 409 V HA -0.248 3.872 4.120 0.000 0.000 0.246 409 V C 2.689 178.863 176.094 0.132 0.000 1.047 409 V CA 1.526 63.915 62.300 0.148 0.000 1.035 409 V CB -1.205 30.658 31.823 0.066 0.000 0.658 409 V HN 0.556 nan 8.190 nan 0.000 0.452 410 A N 0.153 123.013 122.820 0.067 0.000 2.019 410 A HA -0.248 4.072 4.320 0.000 0.000 0.219 410 A C 2.307 179.888 177.584 -0.006 0.000 1.164 410 A CA 1.957 54.009 52.037 0.025 0.000 0.644 410 A CB -0.521 18.486 19.000 0.011 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.493 118.899 120.400 -0.014 0.000 2.211 411 K HA -0.176 4.144 4.320 0.000 0.000 0.204 411 K C 0.925 177.367 176.600 -0.263 0.000 1.047 411 K CA 1.581 57.776 56.287 -0.153 0.000 0.935 411 K CB -0.317 32.065 32.500 -0.197 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.141 121.483 120.300 0.070 0.000 2.461 412 Y HA 0.221 4.771 4.550 0.000 0.000 0.277 412 Y C -0.186 175.798 175.900 0.141 0.000 1.182 412 Y CA -0.171 58.039 58.100 0.183 0.000 1.276 412 Y CB 0.419 39.031 38.460 0.252 0.000 1.087 412 Y HN -0.031 nan 8.280 nan 0.000 0.519 413 R N -0.420 120.129 120.500 0.082 0.000 3.146 413 R HA -0.155 4.185 4.340 0.000 0.000 0.250 413 R C -2.980 173.400 176.300 0.134 0.000 0.912 413 R CA 0.187 56.307 56.100 0.034 0.000 0.633 413 R CB -2.068 28.159 30.300 -0.122 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.011 nan 4.420 nan 0.000 0.272 414 P C 0.418 177.672 177.300 -0.076 0.000 1.240 414 P CA -0.157 62.863 63.100 -0.133 0.000 0.791 414 P CB 0.439 32.027 31.700 -0.186 0.000 0.978 415 N N 0.058 118.596 118.700 -0.269 0.000 2.327 415 N HA 0.060 4.800 4.740 0.000 0.000 0.231 415 N C -0.214 175.303 175.510 0.012 0.000 1.130 415 N CA -0.454 52.583 53.050 -0.022 0.000 0.845 415 N CB -1.143 37.400 38.487 0.093 0.000 1.073 415 N HN 0.446 nan 8.380 nan 0.000 0.496 416 C N -2.711 116.532 119.300 -0.095 0.000 3.171 416 C HA 0.751 5.211 4.460 0.000 0.000 0.308 416 C C -3.017 171.659 174.990 -0.523 0.000 1.334 416 C CA -1.957 56.903 59.018 -0.262 0.000 1.473 416 C CB 1.471 29.070 27.740 -0.235 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.836 176.235 177.300 -0.381 0.000 1.209 417 P CA 0.299 62.839 63.100 -0.932 0.000 0.776 417 P CB 0.301 31.245 31.700 -1.260 0.000 0.876 418 I N 1.937 122.380 120.570 -0.211 0.000 2.378 418 I HA 0.262 4.432 4.170 0.000 0.000 0.291 418 I C -0.488 175.613 176.117 -0.026 0.000 0.992 418 I CA -0.781 60.464 61.300 -0.090 0.000 1.154 418 I CB 1.741 39.710 38.000 -0.051 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.816 125.733 119.914 0.005 0.000 2.378 419 V HA 0.245 4.365 4.120 0.000 0.000 0.288 419 V C -0.317 175.767 176.094 -0.016 0.000 1.016 419 V CA -0.638 61.674 62.300 0.021 0.000 0.840 419 V CB 1.520 33.412 31.823 0.114 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.626 125.899 119.300 -0.045 0.000 2.330 420 C HA 0.763 5.223 4.460 0.000 0.000 0.344 420 C C 0.013 174.972 174.990 -0.051 0.000 1.273 420 C CA -0.169 58.830 59.018 -0.031 0.000 1.879 420 C CB 0.436 28.168 27.740 -0.013 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.360 126.254 119.914 -0.034 0.000 2.357 421 V HA 0.559 4.679 4.120 0.000 0.000 0.284 421 V C 0.416 176.503 176.094 -0.010 0.000 1.018 421 V CA 0.021 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.525 33.304 31.823 -0.073 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.134 116.715 114.554 0.045 0.000 2.893 422 T HA 0.400 4.750 4.350 0.000 0.000 0.291 422 T C 0.836 175.631 174.700 0.159 0.000 1.028 422 T CA 0.233 62.391 62.100 0.095 0.000 0.995 422 T CB 1.737 70.674 68.868 0.115 0.000 1.051 422 T HN 0.846 nan 8.240 nan 0.000 0.470 423 T N 1.314 115.965 114.554 0.162 0.000 3.122 423 T HA 0.395 4.745 4.350 0.000 0.000 0.250 423 T C 0.504 175.440 174.700 0.395 0.000 1.067 423 T CA -0.229 61.995 62.100 0.207 0.000 0.966 423 T CB -0.023 68.946 68.868 0.169 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.220 120.928 120.500 0.348 0.000 2.480 424 R HA 0.610 4.950 4.340 0.000 0.000 0.306 424 R C 0.826 177.200 176.300 0.124 0.000 0.958 424 R CA -0.629 55.611 56.100 0.234 0.000 0.861 424 R CB 1.215 31.585 30.300 0.118 0.000 1.171 424 R HN 0.056 nan 8.270 nan 0.000 0.445 425 L N 1.644 122.793 121.223 -0.124 0.000 2.083 425 L HA -0.219 4.121 4.340 0.000 0.000 0.209 425 L C 2.199 179.001 176.870 -0.113 0.000 1.083 425 L CA 1.501 56.176 54.840 -0.276 0.000 0.752 425 L CB -0.054 41.721 42.059 -0.473 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.657 119.102 119.800 -0.070 0.000 2.170 426 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 426 Q C 1.965 177.958 176.000 -0.012 0.000 0.976 426 Q CA 2.039 57.817 55.803 -0.041 0.000 0.858 426 Q CB 0.060 28.779 28.738 -0.031 0.000 0.907 426 Q HN 0.374 nan 8.270 nan 0.000 0.433 427 T N -0.304 114.258 114.554 0.012 0.000 2.788 427 T HA -0.169 4.181 4.350 0.000 0.000 0.268 427 T C 1.841 176.557 174.700 0.027 0.000 1.044 427 T CA 1.299 63.416 62.100 0.030 0.000 1.139 427 T CB -0.389 68.512 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.397 120.711 119.300 0.024 0.000 2.429 428 C HA -0.018 4.442 4.460 0.000 0.000 0.277 428 C C 2.822 177.816 174.990 0.007 0.000 1.262 428 C CA 0.374 59.402 59.018 0.018 0.000 1.733 428 C CB -1.005 26.743 27.740 0.013 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.542 121.037 120.500 -0.008 0.000 2.075 429 R HA -0.132 4.208 4.340 0.000 0.000 0.232 429 R C 2.299 178.604 176.300 0.009 0.000 1.126 429 R CA 1.204 57.301 56.100 -0.005 0.000 0.963 429 R CB -0.424 29.862 30.300 -0.023 0.000 0.858 429 R HN 0.657 nan 8.270 nan 0.000 0.435 430 Q N 0.616 120.421 119.800 0.009 0.000 2.170 430 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 430 Q C 1.968 177.987 176.000 0.032 0.000 0.976 430 Q CA 0.966 56.781 55.803 0.020 0.000 0.858 430 Q CB 0.009 28.757 28.738 0.016 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.775 122.016 121.223 0.030 0.000 2.622 431 L HA -0.073 4.267 4.340 0.000 0.000 0.233 431 L C 1.091 177.985 176.870 0.039 0.000 1.156 431 L CA 0.012 54.871 54.840 0.033 0.000 0.866 431 L CB -0.197 41.879 42.059 0.028 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.678 119.402 118.700 0.042 0.000 2.512 432 N HA -0.083 4.657 4.740 0.000 0.000 0.183 432 N C 1.555 177.100 175.510 0.060 0.000 1.073 432 N CA 0.797 53.878 53.050 0.050 0.000 0.911 432 N CB 0.006 38.521 38.487 0.047 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.022 116.585 120.570 0.062 0.000 3.956 433 I HA 0.242 4.412 4.170 0.000 0.000 0.333 433 I C -0.324 175.820 176.117 0.045 0.000 1.302 433 I CA 0.054 61.393 61.300 0.065 0.000 1.122 433 I CB 0.079 38.133 38.000 0.090 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.086 117.664 114.554 0.039 0.000 2.767 434 T HA 0.333 4.683 4.350 0.000 0.000 0.284 434 T C -0.123 174.594 174.700 0.028 0.000 0.973 434 T CA -0.422 61.695 62.100 0.027 0.000 0.996 434 T CB 1.301 70.184 68.868 0.025 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.858 121.668 119.800 0.016 0.000 2.392 435 Q HA 0.459 4.799 4.340 0.000 0.000 0.262 435 Q C 1.088 177.110 176.000 0.036 0.000 1.003 435 Q CA 0.421 56.237 55.803 0.022 0.000 0.888 435 Q CB -0.136 28.601 28.738 -0.001 0.000 1.260 435 Q HN 0.841 nan 8.270 nan 0.000 0.435 436 G N 0.353 109.198 108.800 0.075 0.000 2.153 436 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 436 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 436 G C -0.368 174.572 174.900 0.066 0.000 0.994 436 G CA 0.103 45.275 45.100 0.119 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.144 119.805 119.914 0.059 0.000 2.656 437 V HA 0.654 4.774 4.120 0.000 0.000 0.307 437 V C -0.059 176.068 176.094 0.054 0.000 1.051 437 V CA -0.781 61.541 62.300 0.037 0.000 0.893 437 V CB 2.005 33.844 31.823 0.026 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.767 121.993 120.200 0.045 0.000 2.222 438 E HA 0.615 4.965 4.350 0.000 0.000 0.267 438 E C -1.155 175.392 176.600 -0.089 0.000 0.884 438 E CA -0.482 55.941 56.400 0.038 0.000 0.764 438 E CB 2.256 32.064 29.700 0.181 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.259 116.889 115.700 -0.117 0.000 2.509 439 S HA 0.466 4.936 4.470 0.000 0.000 0.297 439 S C -0.624 173.826 174.600 -0.250 0.000 1.118 439 S CA -0.747 57.372 58.200 -0.135 0.000 1.074 439 S CB 1.451 64.633 63.200 -0.029 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.822 123.606 119.914 -0.217 0.000 2.409 440 V HA 0.405 4.526 4.120 0.000 0.000 0.291 440 V C -0.621 175.507 176.094 0.057 0.000 1.020 440 V CA -0.784 61.422 62.300 -0.156 0.000 0.848 440 V CB 0.964 32.652 31.823 -0.225 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.068 126.010 119.950 -0.014 0.000 2.427 441 F HA 0.592 5.119 4.527 0.000 0.000 0.352 441 F C -0.722 175.144 175.800 0.111 0.000 1.100 441 F CA -1.060 56.965 58.000 0.040 0.000 1.191 441 F CB 0.767 39.776 39.000 0.015 0.000 1.128 441 F HN 0.430 nan 8.300 nan 0.000 0.533 442 F N 6.456 125.907 119.950 -0.832 0.000 2.460 442 F HA 0.278 4.805 4.527 0.000 0.000 0.341 442 F C -0.631 174.564 175.800 -1.008 0.000 1.130 442 F CA -0.885 56.700 58.000 -0.693 0.000 0.962 442 F CB 0.543 39.356 39.000 -0.311 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.080 124.766 120.400 -1.189 0.000 2.374 443 D HA 0.282 4.922 4.640 0.000 0.000 0.240 443 D C 0.917 176.920 176.300 -0.494 0.000 1.229 443 D CA 0.375 53.941 54.000 -0.724 0.000 0.895 443 D CB 1.620 42.192 40.800 -0.380 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.056 126.769 122.820 -0.177 0.000 1.933 444 A HA -0.194 4.126 4.320 0.000 0.000 0.218 444 A C 1.700 179.210 177.584 -0.122 0.000 1.175 444 A CA 1.310 53.336 52.037 -0.019 0.000 0.628 444 A CB -0.097 19.009 19.000 0.177 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.475 119.869 120.400 -0.093 0.000 2.084 445 D HA -0.122 4.518 4.640 0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.137 0.000 0.990 445 D CA 1.689 55.630 54.000 -0.099 0.000 0.826 445 D CB -0.207 40.572 40.800 -0.035 0.000 0.971 445 D HN 0.384 nan 8.370 nan 0.000 0.453 446 K N 0.164 120.472 120.400 -0.154 0.000 2.026 446 K HA 0.032 4.352 4.320 0.000 0.000 0.208 446 K C 1.607 178.074 176.600 -0.221 0.000 1.048 446 K CA 0.978 57.163 56.287 -0.170 0.000 0.929 446 K CB -0.105 32.291 32.500 -0.174 0.000 0.713 446 K HN 0.129 nan 8.250 nan 0.000 0.439 447 L N -0.558 120.470 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 0.000 0.000 0.230 447 L C 0.550 177.312 176.870 -0.180 0.000 1.123 447 L CA -0.189 54.446 54.840 -0.342 0.000 0.900 447 L CB 0.174 41.840 42.059 -0.655 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.447 108.261 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 0.000 0.000 0.685 448 G C 0.045 174.981 174.900 0.060 0.000 1.350 448 G CA -0.518 44.518 45.100 -0.107 0.000 0.837 448 G HN 0.158 nan 8.290 nan 0.000 0.564 449 H N 0.505 119.634 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 0.000 0.000 0.282 449 H C 1.703 177.084 175.328 0.088 0.000 1.016 449 H CA 1.571 57.675 56.048 0.093 0.000 1.270 449 H CB -0.052 29.740 29.762 0.049 0.000 1.394 449 H HN 0.847 nan 8.280 nan 0.000 0.568 450 D N 1.164 121.702 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 0.000 0.000 0.237 450 D C 1.209 177.527 176.300 0.030 0.000 1.148 450 D CA 0.750 54.836 54.000 0.144 0.000 0.656 450 D CB -0.622 40.215 40.800 0.062 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.995 119.233 120.200 0.046 0.000 2.204 451 E HA -0.115 4.235 4.350 0.000 0.000 0.195 451 E C 2.104 178.701 176.600 -0.005 0.000 0.990 451 E CA 1.236 57.641 56.400 0.009 0.000 0.821 451 E CB -0.345 29.361 29.700 0.011 0.000 0.750 451 E HN 0.513 nan 8.360 nan 0.000 0.477 452 G N 0.868 109.647 108.800 -0.035 0.000 2.880 452 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 452 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 452 G C 0.640 175.519 174.900 -0.035 0.000 1.157 452 G CA 0.245 45.349 45.100 0.006 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.942 119.364 120.400 -0.158 0.000 3.553 453 K HA -0.224 4.096 4.320 0.000 0.000 0.303 453 K C 1.635 178.042 176.600 -0.320 0.000 1.327 453 K CA 1.349 57.449 56.287 -0.311 0.000 0.983 453 K CB -1.252 30.919 32.500 -0.549 0.000 1.275 453 K HN 0.612 nan 8.250 nan 0.000 0.453 454 E N -0.046 119.989 120.200 -0.276 0.000 2.110 454 E HA -0.209 4.141 4.350 0.000 0.000 0.193 454 E C 1.461 177.905 176.600 -0.260 0.000 0.988 454 E CA 1.618 57.856 56.400 -0.271 0.000 0.804 454 E CB -0.292 29.229 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.737 119.742 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.629 4.556 0.000 0.000 0.301 455 H C 2.275 177.477 175.328 -0.210 0.000 1.081 455 H CA 1.268 57.270 56.048 -0.077 0.000 1.334 455 H CB 0.046 29.840 29.762 0.054 0.000 1.385 455 H HN -0.009 nan 8.280 nan 0.000 0.504 456 R N 0.257 120.522 120.500 -0.392 0.000 2.081 456 R HA -0.110 4.230 4.340 0.000 0.000 0.235 456 R C 2.313 178.491 176.300 -0.203 0.000 1.131 456 R CA 1.271 57.065 56.100 -0.509 0.000 0.960 456 R CB -0.297 29.639 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.891 120.702 119.914 -0.171 0.000 2.343 457 V HA -0.250 3.870 4.120 0.000 0.000 0.247 457 V C 2.408 178.494 176.094 -0.013 0.000 1.051 457 V CA 1.966 64.221 62.300 -0.075 0.000 1.036 457 V CB -0.656 31.125 31.823 -0.070 0.000 0.654 457 V HN 0.419 nan 8.190 nan 0.000 0.451 458 A N -0.073 122.747 122.820 -0.000 0.000 1.933 458 A HA -0.100 4.220 4.320 0.000 0.000 0.218 458 A C 2.423 180.051 177.584 0.074 0.000 1.175 458 A CA 2.023 54.087 52.037 0.046 0.000 0.628 458 A CB -0.717 18.326 19.000 0.071 0.000 0.814 458 A HN 0.563 nan 8.150 nan 0.000 0.444 459 A N -0.460 122.411 122.820 0.086 0.000 1.902 459 A HA 0.136 4.456 4.320 0.000 0.000 0.217 459 A C 2.415 180.072 177.584 0.121 0.000 1.181 459 A CA 1.903 54.011 52.037 0.118 0.000 0.623 459 A CB -1.376 17.719 19.000 0.158 0.000 0.818 459 A HN 0.711 nan 8.150 nan 0.000 0.443 460 G N -0.678 108.167 108.800 0.075 0.000 2.418 460 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 460 G C 1.519 176.510 174.900 0.153 0.000 1.158 460 G CA 1.180 46.337 45.100 0.095 0.000 0.771 460 G HN 0.303 nan 8.290 nan 0.000 0.545 461 V N 0.803 120.780 119.914 0.106 0.000 2.343 461 V HA -0.148 3.972 4.120 0.000 0.000 0.247 461 V C 2.720 178.874 176.094 0.100 0.000 1.051 461 V CA 2.334 64.693 62.300 0.097 0.000 1.036 461 V CB -0.148 31.715 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.197 120.459 120.200 0.104 0.000 2.077 462 E HA -0.259 4.091 4.350 0.000 0.000 0.193 462 E C 1.917 178.571 176.600 0.090 0.000 0.989 462 E CA 1.692 58.142 56.400 0.083 0.000 0.800 462 E CB -0.537 29.215 29.700 0.086 0.000 0.746 462 E HN 0.559 nan 8.360 nan 0.000 0.452 463 F N 0.532 120.489 119.950 0.012 0.000 2.134 463 F HA -0.117 4.410 4.527 0.000 0.000 0.299 463 F C 2.036 177.817 175.800 -0.032 0.000 1.097 463 F CA 1.763 59.764 58.000 0.001 0.000 1.264 463 F CB -0.526 38.493 39.000 0.032 0.000 1.001 463 F HN 0.122 nan 8.300 nan 0.000 0.479 464 A N 0.248 123.143 122.820 0.125 0.000 1.933 464 A HA -0.182 4.138 4.320 0.000 0.000 0.218 464 A C 2.282 179.782 177.584 -0.139 0.000 1.175 464 A CA 1.693 53.748 52.037 0.031 0.000 0.628 464 A CB -0.665 18.441 19.000 0.176 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.014 120.361 120.400 -0.088 0.000 2.057 465 K HA -0.133 4.187 4.320 0.000 0.000 0.207 465 K C 2.529 179.018 176.600 -0.185 0.000 1.049 465 K CA 1.570 57.795 56.287 -0.103 0.000 0.931 465 K CB -0.215 32.256 32.500 -0.048 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.144 116.706 115.700 -0.231 0.000 2.382 466 S HA -0.106 4.364 4.470 0.000 0.000 0.228 466 S C 1.655 176.021 174.600 -0.389 0.000 1.027 466 S CA 1.076 59.114 58.200 -0.269 0.000 0.991 466 S CB -0.023 63.039 63.200 -0.230 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.567 120.586 120.400 -0.635 0.000 2.444 467 K HA 0.207 4.527 4.320 0.000 0.000 0.193 467 K C 1.399 177.600 176.600 -0.666 0.000 1.024 467 K CA 0.637 56.474 56.287 -0.749 0.000 1.077 467 K CB -0.132 31.667 32.500 -1.168 0.000 0.833 467 K HN 0.649 nan 8.250 nan 0.000 0.517 468 G N 1.276 109.797 108.800 -0.465 0.000 2.159 468 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 468 G C 0.584 175.421 174.900 -0.105 0.000 0.977 468 G CA 0.254 45.211 45.100 -0.239 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.019 120.241 120.300 -0.067 0.000 2.224 469 Y HA 0.231 4.781 4.550 0.000 0.000 0.289 469 Y C 1.958 177.832 175.900 -0.043 0.000 1.146 469 Y CA 0.883 58.951 58.100 -0.054 0.000 1.182 469 Y CB -0.680 37.733 38.460 -0.078 0.000 0.983 469 Y HN 0.769 nan 8.280 nan 0.000 0.524 470 V N -1.473 118.487 119.914 0.078 0.000 2.914 470 V HA 0.695 4.815 4.120 0.000 0.000 0.314 470 V C -0.899 175.192 176.094 -0.006 0.000 1.084 470 V CA -1.228 61.092 62.300 0.032 0.000 0.963 470 V CB 2.067 33.912 31.823 0.036 0.000 1.025 470 V HN 0.156 nan 8.190 nan 0.000 0.432 471 Q N 0.774 120.565 119.800 -0.015 0.000 2.587 471 Q HA 0.644 4.984 4.340 0.000 0.000 0.293 471 Q C -0.537 175.443 176.000 -0.033 0.000 1.083 471 Q CA -0.894 54.894 55.803 -0.025 0.000 0.792 471 Q CB 1.455 30.177 28.738 -0.026 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.226 113.309 114.554 -0.033 0.000 2.940 472 T HA 0.389 4.739 4.350 0.000 0.000 0.309 472 T C 1.120 175.784 174.700 -0.059 0.000 1.056 472 T CA 0.301 62.380 62.100 -0.036 0.000 1.137 472 T CB 0.510 69.362 68.868 -0.027 0.000 0.976 472 T HN 1.085 nan 8.240 nan 0.000 0.547 473 G N 1.750 110.504 108.800 -0.078 0.000 2.195 473 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 473 G C -0.163 174.593 174.900 -0.239 0.000 0.984 473 G CA -0.054 44.967 45.100 -0.133 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.095 120.197 120.400 -0.181 0.000 2.344 474 D HA 0.522 5.162 4.640 0.000 0.000 0.244 474 D C 0.155 176.346 176.300 -0.180 0.000 1.134 474 D CA 0.047 53.923 54.000 -0.207 0.000 0.930 474 D CB 0.378 41.131 40.800 -0.078 0.000 1.175 474 D HN 0.133 nan 8.370 nan 0.000 0.437 475 Y N 0.084 120.379 120.300 -0.008 0.000 2.308 475 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 475 Y C 0.451 176.341 175.900 -0.018 0.000 1.111 475 Y CA -0.992 57.100 58.100 -0.014 0.000 1.179 475 Y CB 1.267 39.715 38.460 -0.019 0.000 1.201 475 Y HN 0.202 nan 8.280 nan 0.000 0.483 476 C N 4.253 123.653 119.300 0.166 0.000 2.396 476 C HA 0.801 5.261 4.460 0.000 0.000 0.321 476 C C -0.823 174.192 174.990 0.042 0.000 1.233 476 C CA -0.661 58.405 59.018 0.078 0.000 1.440 476 C CB -0.310 27.469 27.740 0.064 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.898 126.813 119.914 0.000 0.000 2.407 477 V HA 0.531 4.651 4.120 0.000 0.000 0.278 477 V C -0.041 176.033 176.094 -0.034 0.000 1.037 477 V CA -0.189 62.089 62.300 -0.036 0.000 0.900 477 V CB 1.498 33.281 31.823 -0.066 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.652 126.538 119.914 -0.046 0.000 2.604 478 V HA 0.575 4.695 4.120 0.000 0.000 0.305 478 V C -0.375 175.646 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.032 33.863 31.823 0.014 0.000 0.995 478 V HN 0.691 nan 8.190 nan 0.000 0.429 479 I N 5.492 126.008 120.570 -0.089 0.000 2.447 479 I HA 0.711 4.881 4.170 0.000 0.000 0.287 479 I C -0.458 175.610 176.117 -0.082 0.000 1.023 479 I CA -0.247 60.964 61.300 -0.148 0.000 1.083 479 I CB 1.655 39.619 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.878 122.916 119.070 -0.053 0.000 2.888 480 H HA 0.791 5.347 4.556 0.000 0.000 0.267 480 H C -0.969 174.304 175.328 -0.091 0.000 1.482 480 H CA -1.009 55.000 56.048 -0.066 0.000 1.165 480 H CB 0.466 30.183 29.762 -0.075 0.000 1.866 480 H HN 0.541 nan 8.280 nan 0.000 0.599 481 A N 0.394 123.276 122.820 0.105 0.000 2.313 481 A HA 0.420 4.740 4.320 0.000 0.000 0.261 481 A C -0.125 177.493 177.584 0.055 0.000 1.090 481 A CA 0.161 52.188 52.037 -0.017 0.000 0.807 481 A CB -0.298 18.640 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.040 119.313 120.400 -0.079 0.000 2.440 482 D HA 0.125 4.765 4.640 0.000 0.000 0.269 482 D C 0.792 177.029 176.300 -0.105 0.000 1.249 482 D CA -0.070 53.834 54.000 -0.160 0.000 1.055 482 D CB -0.091 40.611 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.963 118.097 119.070 -0.017 0.000 2.389 483 H HA -0.027 4.529 4.556 0.000 0.000 0.299 483 H C 1.767 177.073 175.328 -0.036 0.000 1.081 483 H CA 1.346 57.377 56.048 -0.027 0.000 1.345 483 H CB -0.080 29.669 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.833 121.277 120.400 0.074 0.000 2.031 484 K HA -0.005 4.315 4.320 0.000 0.000 0.205 484 K C 0.428 177.013 176.600 -0.025 0.000 1.049 484 K CA 0.279 56.579 56.287 0.021 0.000 0.939 484 K CB 0.177 32.685 32.500 0.014 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.222 123.091 119.914 -0.075 0.000 2.637 485 V HA 0.031 4.151 4.120 0.000 0.000 0.296 485 V C 0.023 176.013 176.094 -0.174 0.000 1.046 485 V CA 0.215 62.420 62.300 -0.159 0.000 1.066 485 V CB 1.115 32.755 31.823 -0.305 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.703 123.014 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 0.000 0.000 0.251 486 K C 0.770 177.344 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.090 0.000 0.798 486 K CB 1.731 34.211 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.567 110.362 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 487 G C -0.346 174.674 174.900 0.200 0.000 0.991 487 G CA 0.814 45.971 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.656 117.651 120.300 0.012 0.000 2.725 488 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 488 Y C -0.329 175.579 175.900 0.014 0.000 1.242 488 Y CA -1.270 56.838 58.100 0.014 0.000 1.059 488 Y CB 0.675 39.143 38.460 0.012 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.275 124.160 122.820 0.109 0.000 2.260 489 A HA 0.396 4.716 4.320 0.000 0.000 0.314 489 A C -0.216 177.401 177.584 0.055 0.000 1.257 489 A CA -0.350 51.687 52.037 -0.001 0.000 0.871 489 A CB -0.493 18.526 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.632 120.281 118.700 -0.085 0.000 2.203 490 N HA 0.103 4.843 4.740 0.000 0.000 0.207 490 N C 0.088 175.569 175.510 -0.049 0.000 1.130 490 N CA -0.214 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.875 38.487 -0.024 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.455 120.188 119.800 -0.112 0.000 2.372 491 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 491 Q C -1.708 174.163 176.000 -0.216 0.000 1.078 491 Q CA -0.708 54.992 55.803 -0.171 0.000 0.806 491 Q CB 2.472 31.072 28.738 -0.230 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.332 116.779 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 0.000 0.000 0.289 492 T C -1.466 173.138 174.700 -0.159 0.000 1.014 492 T CA -0.477 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.898 69.697 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.154 123.563 120.500 -0.153 0.000 2.628 493 R HA 0.602 4.942 4.340 0.000 0.000 0.288 493 R C -0.887 175.363 176.300 -0.083 0.000 0.980 493 R CA -0.698 55.337 56.100 -0.108 0.000 0.891 493 R CB 1.951 32.195 30.300 -0.092 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.947 125.466 120.570 -0.085 0.000 2.307 494 I HA 0.250 4.420 4.170 0.000 0.000 0.289 494 I C -0.655 175.446 176.117 -0.027 0.000 1.021 494 I CA -0.716 60.530 61.300 -0.090 0.000 1.224 494 I CB 0.596 38.476 38.000 -0.200 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.767 127.012 121.223 0.036 0.000 2.334 495 L HA 0.647 4.987 4.340 0.000 0.000 0.276 495 L C -0.557 176.406 176.870 0.155 0.000 1.014 495 L CA -0.899 53.989 54.840 0.079 0.000 0.815 495 L CB 0.942 43.032 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.176 124.489 121.223 0.150 0.000 2.349 496 L HA 0.587 4.927 4.340 0.000 0.000 0.275 496 L C -0.056 176.846 176.870 0.053 0.000 1.115 496 L CA -0.057 54.855 54.840 0.121 0.000 0.820 496 L CB 1.564 43.681 42.059 0.096 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.782 122.707 119.914 0.017 0.000 2.439 497 V HA 0.699 4.819 4.120 0.000 0.000 0.282 497 V C -0.276 175.816 176.094 -0.003 0.000 1.039 497 V CA -0.352 61.955 62.300 0.011 0.000 0.913 497 V CB 1.250 33.080 31.823 0.013 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.202 120.200 0.004 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 498 E CB 0.000 29.702 29.700 0.004 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440